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 2qzl_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXRGSFV 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 0.000 176.697 176.600 0.162 0.000 1.382 1 E CA 0.000 56.474 56.400 0.124 0.000 0.976 1 E CB 0.000 29.765 29.700 0.108 0.000 0.812 2 M N 1.115 120.824 119.600 0.182 0.000 2.428 2 M HA 0.174 4.652 4.480 -0.004 0.000 0.239 2 M C 0.579 176.956 176.300 0.129 0.000 1.121 2 M CA 0.346 55.757 55.300 0.185 0.000 1.019 2 M CB 0.955 33.700 32.600 0.241 0.000 1.485 2 M HN -0.200 nan 8.290 nan 0.000 0.484 3 V N 2.378 122.353 119.914 0.102 0.000 2.614 3 V HA 0.013 4.130 4.120 -0.004 0.000 0.291 3 V C 0.261 176.366 176.094 0.018 0.000 1.049 3 V CA 0.204 62.537 62.300 0.055 0.000 1.038 3 V CB 0.748 32.598 31.823 0.044 0.000 0.980 3 V HN 0.497 nan 8.190 nan 0.000 0.481 4 D N 2.874 123.275 120.400 0.001 0.000 2.870 4 D HA -0.164 4.474 4.640 -0.004 0.000 0.228 4 D C 0.885 177.154 176.300 -0.051 0.000 1.147 4 D CA 1.204 55.188 54.000 -0.025 0.000 0.757 4 D CB -1.020 39.759 40.800 -0.035 0.000 1.091 4 D HN 0.911 nan 8.370 nan 0.000 0.429 5 N N 0.071 118.758 118.700 -0.022 0.000 2.336 5 N HA -0.008 4.730 4.740 -0.004 0.000 0.189 5 N C 0.417 175.915 175.510 -0.020 0.000 1.113 5 N CA 0.157 53.192 53.050 -0.025 0.000 0.858 5 N CB 0.179 38.709 38.487 0.072 0.000 0.970 5 N HN 0.342 nan 8.380 nan 0.000 0.471 6 L N 0.152 121.354 121.223 -0.036 0.000 2.331 6 L HA 0.573 4.911 4.340 -0.004 0.000 0.275 6 L C 0.322 177.102 176.870 -0.150 0.000 1.022 6 L CA -0.910 53.889 54.840 -0.069 0.000 0.812 6 L CB 1.534 43.593 42.059 0.001 0.000 1.257 6 L HN -0.091 nan 8.230 nan 0.000 0.435 7 R N 0.718 120.968 120.500 -0.416 0.000 2.867 7 R HA 0.823 5.160 4.340 -0.004 0.000 0.268 7 R C -0.748 175.087 176.300 -0.774 0.000 1.014 7 R CA -0.959 54.816 56.100 -0.542 0.000 0.946 7 R CB 2.257 32.225 30.300 -0.554 0.000 1.208 7 R HN 0.817 nan 8.270 nan 0.000 0.477 8 G N 1.102 109.640 108.800 -0.437 0.000 2.759 8 G HA2 0.434 4.391 3.960 -0.004 0.000 0.297 8 G HA3 0.434 4.391 3.960 -0.004 0.000 0.297 8 G C -1.345 173.515 174.900 -0.066 0.000 1.434 8 G CA -0.547 44.380 45.100 -0.288 0.000 0.980 8 G HN 0.103 nan 8.290 nan 0.000 0.531 9 K N 1.215 121.672 120.400 0.094 0.000 2.307 9 K HA 0.537 4.855 4.320 -0.004 0.000 0.263 9 K C 0.523 177.126 176.600 0.004 0.000 0.973 9 K CA -0.717 55.608 56.287 0.063 0.000 0.846 9 K CB 1.549 34.116 32.500 0.112 0.000 1.100 9 K HN 0.681 nan 8.250 nan 0.000 0.438 10 S N 1.713 117.401 115.700 -0.021 0.000 3.533 10 S HA -0.215 4.253 4.470 -0.004 0.000 0.347 10 S C 0.827 175.404 174.600 -0.039 0.000 1.101 10 S CA 1.235 59.416 58.200 -0.031 0.000 1.009 10 S CB -1.364 61.816 63.200 -0.033 0.000 0.916 10 S HN 1.123 nan 8.310 nan 0.000 0.496 11 G N 0.173 108.931 108.800 -0.069 0.000 2.273 11 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.280 11 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.280 11 G C 0.036 174.901 174.900 -0.058 0.000 1.047 11 G CA 0.688 45.734 45.100 -0.091 0.000 0.869 11 G HN 0.723 nan 8.290 nan 0.000 0.502 12 Q N -0.645 119.140 119.800 -0.025 0.000 2.189 12 Q HA 0.491 4.828 4.340 -0.004 0.000 0.221 12 Q C 0.962 177.093 176.000 0.219 0.000 0.848 12 Q CA 0.335 56.182 55.803 0.075 0.000 1.007 12 Q CB 0.986 29.757 28.738 0.054 0.000 1.116 12 Q HN 1.592 nan 8.270 nan 0.000 0.481 13 G N 0.254 109.071 108.800 0.028 0.000 2.627 13 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.680 13 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.680 13 G C -1.532 173.307 174.900 -0.101 0.000 1.341 13 G CA -1.114 43.983 45.100 -0.004 0.000 0.835 13 G HN 0.114 nan 8.290 nan 0.000 0.643 14 Y N 0.921 121.203 120.300 -0.030 0.000 2.327 14 Y HA 0.616 5.163 4.550 -0.004 0.000 0.336 14 Y C 0.752 176.606 175.900 -0.076 0.000 1.035 14 Y CA -0.094 57.953 58.100 -0.088 0.000 1.165 14 Y CB 1.194 39.599 38.460 -0.091 0.000 1.181 14 Y HN 0.722 nan 8.280 nan 0.000 0.494 15 Y N 0.602 120.947 120.300 0.074 0.000 2.536 15 Y HA 0.806 5.354 4.550 -0.004 0.000 0.347 15 Y C -1.569 174.363 175.900 0.054 0.000 1.000 15 Y CA -1.763 56.352 58.100 0.024 0.000 1.051 15 Y CB 0.906 39.415 38.460 0.082 0.000 1.259 15 Y HN 0.380 nan 8.280 nan 0.000 0.468 16 V N 2.217 122.257 119.914 0.210 0.000 2.715 16 V HA 0.402 4.520 4.120 -0.004 0.000 0.310 16 V C -0.646 175.563 176.094 0.192 0.000 1.054 16 V CA -0.872 61.514 62.300 0.143 0.000 0.928 16 V CB 1.943 33.792 31.823 0.043 0.000 1.007 16 V HN 0.956 nan 8.190 nan 0.000 0.437 17 E N 5.626 125.941 120.200 0.192 0.000 2.316 17 E HA 0.396 4.743 4.350 -0.004 0.000 0.275 17 E C -0.800 175.848 176.600 0.080 0.000 1.029 17 E CA 0.092 56.590 56.400 0.163 0.000 0.871 17 E CB 1.046 30.866 29.700 0.201 0.000 1.022 17 E HN 0.544 nan 8.360 nan 0.000 0.418 18 M N 1.656 121.289 119.600 0.055 0.000 2.393 18 M HA 0.280 4.758 4.480 -0.004 0.000 0.299 18 M C -0.791 175.526 176.300 0.028 0.000 1.103 18 M CA -0.643 54.660 55.300 0.005 0.000 0.910 18 M CB 2.463 35.038 32.600 -0.042 0.000 1.659 18 M HN 0.268 nan 8.290 nan 0.000 0.445 19 T N 2.669 117.233 114.554 0.016 0.000 2.758 19 T HA 0.595 4.943 4.350 -0.004 0.000 0.285 19 T C -0.478 174.247 174.700 0.041 0.000 0.981 19 T CA -0.529 61.587 62.100 0.026 0.000 0.965 19 T CB 1.045 69.922 68.868 0.016 0.000 0.927 19 T HN 0.388 nan 8.240 nan 0.000 0.448 20 V N 2.827 122.762 119.914 0.035 0.000 2.604 20 V HA 0.895 5.012 4.120 -0.004 0.000 0.305 20 V C 0.741 176.898 176.094 0.104 0.000 1.043 20 V CA -0.156 62.164 62.300 0.033 0.000 0.888 20 V CB 1.036 32.757 31.823 -0.171 0.000 0.995 20 V HN 1.273 nan 8.190 nan 0.000 0.429 21 G N 3.499 112.391 108.800 0.153 0.000 2.725 21 G HA2 0.026 3.983 3.960 -0.004 0.000 0.220 21 G HA3 0.026 3.983 3.960 -0.004 0.000 0.220 21 G C -0.277 174.705 174.900 0.135 0.000 1.357 21 G CA -0.034 45.188 45.100 0.204 0.000 0.866 21 G HN 1.434 nan 8.290 nan 0.000 0.548 22 S N 0.894 116.670 115.700 0.126 0.000 2.720 22 S HA 0.732 5.200 4.470 -0.004 0.000 0.278 22 S C -2.531 172.110 174.600 0.068 0.000 1.172 22 S CA -0.348 57.903 58.200 0.084 0.000 1.019 22 S CB 1.900 65.145 63.200 0.075 0.000 1.049 22 S HN 0.635 nan 8.310 nan 0.000 0.483 23 P HA 0.330 nan 4.420 nan 0.000 0.274 23 P C -2.756 174.576 177.300 0.053 0.000 1.260 23 P CA -1.229 61.896 63.100 0.043 0.000 0.793 23 P CB -0.483 31.234 31.700 0.027 0.000 1.048 24 P HA 0.121 nan 4.420 nan 0.000 0.268 24 P C -0.836 176.492 177.300 0.046 0.000 1.204 24 P CA 0.471 63.598 63.100 0.045 0.000 0.768 24 P CB 0.211 31.928 31.700 0.029 0.000 0.842 25 Q N 1.435 121.271 119.800 0.060 0.000 2.347 25 Q HA 0.319 4.656 4.340 -0.004 0.000 0.265 25 Q C -0.698 175.325 176.000 0.038 0.000 1.024 25 Q CA -0.394 55.442 55.803 0.055 0.000 0.731 25 Q CB 1.369 30.174 28.738 0.112 0.000 1.245 25 Q HN 0.335 nan 8.270 nan 0.000 0.472 26 T N 3.537 118.107 114.554 0.027 0.000 2.806 26 T HA 0.602 4.950 4.350 -0.004 0.000 0.290 26 T C -0.265 174.454 174.700 0.030 0.000 0.966 26 T CA -0.263 61.855 62.100 0.031 0.000 1.060 26 T CB 0.518 69.407 68.868 0.035 0.000 0.927 26 T HN 0.326 nan 8.240 nan 0.000 0.485 27 L N 2.900 124.148 121.223 0.041 0.000 2.393 27 L HA 0.507 4.845 4.340 -0.004 0.000 0.260 27 L C -0.341 176.572 176.870 0.072 0.000 1.002 27 L CA -1.308 53.557 54.840 0.042 0.000 0.818 27 L CB 1.868 43.945 42.059 0.031 0.000 1.369 27 L HN 0.427 nan 8.230 nan 0.000 0.412 28 N N 2.811 121.541 118.700 0.051 0.000 2.422 28 N HA 0.419 5.156 4.740 -0.004 0.000 0.264 28 N C -0.978 174.611 175.510 0.131 0.000 1.063 28 N CA -0.184 52.906 53.050 0.066 0.000 0.959 28 N CB 1.277 39.615 38.487 -0.248 0.000 1.087 28 N HN 0.305 nan 8.380 nan 0.000 0.483 29 I N 2.688 123.369 120.570 0.185 0.000 2.418 29 I HA 0.225 4.392 4.170 -0.004 0.000 0.287 29 I C 0.165 176.317 176.117 0.058 0.000 1.008 29 I CA -0.925 60.461 61.300 0.142 0.000 1.104 29 I CB 1.453 39.532 38.000 0.132 0.000 1.264 29 I HN 0.266 nan 8.210 nan 0.000 0.438 30 L N 7.571 128.702 121.223 -0.152 0.000 2.462 30 L HA 0.130 4.468 4.340 -0.004 0.000 0.272 30 L C -0.049 176.685 176.870 -0.226 0.000 1.166 30 L CA 0.296 54.889 54.840 -0.410 0.000 0.880 30 L CB 0.716 42.099 42.059 -1.126 0.000 1.142 30 L HN 0.337 nan 8.230 nan 0.000 0.473 31 V N 5.114 124.934 119.914 -0.157 0.000 2.405 31 V HA 0.154 4.271 4.120 -0.004 0.000 0.264 31 V C -0.208 175.797 176.094 -0.147 0.000 1.048 31 V CA -0.144 62.067 62.300 -0.149 0.000 0.966 31 V CB 0.740 32.489 31.823 -0.123 0.000 1.015 31 V HN 0.744 nan 8.190 nan 0.000 0.477 32 D N 3.401 123.721 120.400 -0.134 0.000 2.446 32 D HA 0.216 4.854 4.640 -0.004 0.000 0.251 32 D C 1.166 177.441 176.300 -0.041 0.000 1.137 32 D CA -0.197 53.759 54.000 -0.073 0.000 0.890 32 D CB 1.653 42.433 40.800 -0.032 0.000 1.071 32 D HN 0.587 nan 8.370 nan 0.000 0.528 33 T N -0.197 114.330 114.554 -0.046 0.000 3.160 33 T HA 0.097 4.444 4.350 -0.004 0.000 0.257 33 T C 1.560 176.387 174.700 0.212 0.000 1.147 33 T CA 0.426 62.543 62.100 0.028 0.000 1.064 33 T CB 0.127 68.891 68.868 -0.174 0.000 0.949 33 T HN 0.287 nan 8.240 nan 0.000 0.526 34 G N 0.757 109.660 108.800 0.172 0.000 3.042 34 G HA2 0.410 4.367 3.960 -0.004 0.000 0.212 34 G HA3 0.410 4.367 3.960 -0.004 0.000 0.212 34 G C 0.401 175.434 174.900 0.222 0.000 1.166 34 G CA 0.179 45.429 45.100 0.251 0.000 0.767 34 G HN 0.795 nan 8.290 nan 0.000 0.546 35 S N -1.978 113.807 115.700 0.141 0.000 2.705 35 S HA 0.638 5.106 4.470 -0.004 0.000 0.280 35 S C -0.085 174.546 174.600 0.053 0.000 1.174 35 S CA -0.217 58.043 58.200 0.101 0.000 0.823 35 S CB 1.761 65.146 63.200 0.309 0.000 1.162 35 S HN -0.070 nan 8.310 nan 0.000 0.487 36 S N 0.198 115.927 115.700 0.049 0.000 2.900 36 S HA 0.387 4.855 4.470 -0.004 0.000 0.253 36 S C -0.644 174.037 174.600 0.136 0.000 1.029 36 S CA -0.467 57.768 58.200 0.057 0.000 1.096 36 S CB -0.405 62.798 63.200 0.005 0.000 1.067 36 S HN 0.678 nan 8.310 nan 0.000 0.610 37 N N 1.328 120.147 118.700 0.198 0.000 2.400 37 N HA 0.461 5.198 4.740 -0.004 0.000 0.288 37 N C -1.286 174.432 175.510 0.347 0.000 1.024 37 N CA -0.435 52.782 53.050 0.279 0.000 0.894 37 N CB 1.083 39.770 38.487 0.334 0.000 1.173 37 N HN 0.287 nan 8.380 nan 0.000 0.487 38 F N 2.347 122.384 119.950 0.145 0.000 2.404 38 F HA 0.664 5.189 4.527 -0.004 0.000 0.358 38 F C -0.348 175.477 175.800 0.041 0.000 1.120 38 F CA -0.566 57.476 58.000 0.069 0.000 1.144 38 F CB 0.370 39.406 39.000 0.059 0.000 1.133 38 F HN 0.464 nan 8.300 nan 0.000 0.495 39 A N 5.786 128.389 122.820 -0.363 0.000 2.520 39 A HA 0.700 5.017 4.320 -0.004 0.000 0.298 39 A C -1.552 175.723 177.584 -0.514 0.000 1.051 39 A CA -0.504 51.201 52.037 -0.554 0.000 0.690 39 A CB 1.598 20.150 19.000 -0.748 0.000 1.281 39 A HN 1.057 nan 8.150 nan 0.000 0.402 40 V N -0.281 119.357 119.914 -0.460 0.000 2.789 40 V HA 0.913 5.030 4.120 -0.004 0.000 0.311 40 V C 0.429 176.492 176.094 -0.051 0.000 1.073 40 V CA -0.210 61.963 62.300 -0.212 0.000 0.921 40 V CB 1.225 32.869 31.823 -0.298 0.000 1.009 40 V HN 1.860 nan 8.190 nan 0.000 0.426 41 G N 2.194 111.055 108.800 0.103 0.000 2.265 41 G HA2 0.473 4.431 3.960 -0.004 0.000 0.240 41 G HA3 0.473 4.431 3.960 -0.004 0.000 0.240 41 G C 0.594 175.550 174.900 0.094 0.000 1.270 41 G CA 0.245 45.386 45.100 0.068 0.000 0.901 41 G HN 2.012 nan 8.290 nan 0.000 0.507 42 A N 1.450 124.293 122.820 0.038 0.000 2.603 42 A HA 0.790 5.108 4.320 -0.004 0.000 0.277 42 A C 0.735 178.245 177.584 -0.124 0.000 1.158 42 A CA 0.844 52.923 52.037 0.070 0.000 0.962 42 A CB 0.161 19.178 19.000 0.028 0.000 1.189 42 A HN 1.946 nan 8.150 nan 0.000 0.552 43 A N -0.133 122.415 122.820 -0.454 0.000 2.612 43 A HA 0.755 5.073 4.320 -0.004 0.000 0.293 43 A C -3.320 173.621 177.584 -1.071 0.000 1.075 43 A CA -1.373 50.170 52.037 -0.823 0.000 0.680 43 A CB 0.439 19.233 19.000 -0.342 0.000 1.279 43 A HN 0.004 nan 8.150 nan 0.000 0.411 44 P HA 0.294 nan 4.420 nan 0.000 0.267 44 P C -0.842 176.317 177.300 -0.235 0.000 1.200 44 P CA 0.539 63.338 63.100 -0.501 0.000 0.772 44 P CB 0.237 31.792 31.700 -0.241 0.000 0.855 45 H N 2.359 121.268 119.070 -0.268 0.000 3.038 45 H HA 0.202 4.755 4.556 -0.004 0.000 0.362 45 H C -2.216 172.963 175.328 -0.247 0.000 1.167 45 H CA -1.804 54.088 56.048 -0.260 0.000 1.197 45 H CB 2.010 31.589 29.762 -0.305 0.000 1.840 45 H HN 0.132 nan 8.280 nan 0.000 0.540 46 P HA -0.080 nan 4.420 nan 0.000 0.218 46 P C 0.909 178.215 177.300 0.009 0.000 1.146 46 P CA 1.397 64.295 63.100 -0.336 0.000 0.813 46 P CB -0.044 31.316 31.700 -0.566 0.000 0.778 47 F N -2.138 117.860 119.950 0.079 0.000 2.727 47 F HA 0.186 4.710 4.527 -0.004 0.000 0.302 47 F C 0.942 176.533 175.800 -0.348 0.000 1.097 47 F CA -0.592 57.354 58.000 -0.090 0.000 1.330 47 F CB 0.289 39.282 39.000 -0.011 0.000 1.084 47 F HN -0.221 nan 8.300 nan 0.000 0.578 48 L N 0.765 121.900 121.223 -0.147 0.000 2.296 48 L HA 0.289 4.626 4.340 -0.004 0.000 0.286 48 L C 0.976 177.699 176.870 -0.245 0.000 1.023 48 L CA -0.638 54.017 54.840 -0.310 0.000 0.812 48 L CB 1.207 43.063 42.059 -0.338 0.000 1.223 48 L HN 0.121 nan 8.230 nan 0.000 0.421 49 H N 3.174 122.204 119.070 -0.067 0.000 2.482 49 H HA 0.119 4.673 4.556 -0.004 0.000 0.286 49 H C 0.226 175.535 175.328 -0.031 0.000 1.017 49 H CA 0.507 56.531 56.048 -0.040 0.000 1.322 49 H CB 0.501 30.226 29.762 -0.062 0.000 1.426 49 H HN 0.555 nan 8.280 nan 0.000 0.546 50 R N -0.516 120.023 120.500 0.066 0.000 2.764 50 R HA 0.441 4.779 4.340 -0.004 0.000 0.270 50 R C -1.653 174.678 176.300 0.050 0.000 1.014 50 R CA -0.986 55.107 56.100 -0.012 0.000 0.904 50 R CB 1.883 32.154 30.300 -0.048 0.000 1.236 50 R HN 0.032 nan 8.270 nan 0.000 0.466 51 Y N -2.255 118.023 120.300 -0.037 0.000 2.670 51 Y HA 0.485 5.033 4.550 -0.004 0.000 0.334 51 Y C -1.647 174.284 175.900 0.052 0.000 1.185 51 Y CA -1.690 56.394 58.100 -0.027 0.000 1.053 51 Y CB 0.711 39.131 38.460 -0.067 0.000 1.298 51 Y HN 0.580 nan 8.280 nan 0.000 0.459 52 Y N 2.770 123.130 120.300 0.100 0.000 2.402 52 Y HA 0.352 4.899 4.550 -0.004 0.000 0.333 52 Y C -0.557 175.365 175.900 0.037 0.000 1.076 52 Y CA -0.858 57.245 58.100 0.005 0.000 1.299 52 Y CB 0.928 39.368 38.460 -0.033 0.000 1.197 52 Y HN 0.688 nan 8.280 nan 0.000 0.517 53 Q N 7.195 126.907 119.800 -0.148 0.000 2.506 53 Q HA 0.290 4.628 4.340 -0.004 0.000 0.242 53 Q C 0.861 176.577 176.000 -0.473 0.000 1.060 53 Q CA -0.431 55.224 55.803 -0.247 0.000 0.826 53 Q CB 1.062 29.713 28.738 -0.144 0.000 1.169 53 Q HN 0.796 nan 8.270 nan 0.000 0.521 54 R N 1.149 121.193 120.500 -0.761 0.000 2.120 54 R HA -0.190 4.148 4.340 -0.004 0.000 0.234 54 R C 2.181 178.245 176.300 -0.394 0.000 1.123 54 R CA 1.399 56.981 56.100 -0.862 0.000 0.975 54 R CB 0.092 29.684 30.300 -1.180 0.000 0.866 54 R HN 0.604 nan 8.270 nan 0.000 0.446 55 Q N 1.173 120.819 119.800 -0.256 0.000 2.234 55 Q HA -0.167 4.170 4.340 -0.004 0.000 0.206 55 Q C 1.611 177.565 176.000 -0.076 0.000 0.980 55 Q CA 1.534 57.265 55.803 -0.121 0.000 0.869 55 Q CB -0.223 28.465 28.738 -0.084 0.000 0.912 55 Q HN 0.442 nan 8.270 nan 0.000 0.436 56 L N 0.867 122.035 121.223 -0.093 0.000 2.558 56 L HA 0.186 4.524 4.340 -0.004 0.000 0.225 56 L C 1.078 177.946 176.870 -0.005 0.000 1.128 56 L CA -0.027 54.787 54.840 -0.043 0.000 0.868 56 L CB 0.190 42.221 42.059 -0.045 0.000 1.006 56 L HN 0.005 nan 8.230 nan 0.000 0.454 57 S N -0.229 115.470 115.700 -0.001 0.000 2.410 57 S HA 0.153 4.620 4.470 -0.004 0.000 0.304 57 S C 1.297 175.962 174.600 0.108 0.000 1.095 57 S CA -0.413 57.837 58.200 0.084 0.000 1.089 57 S CB 1.078 64.378 63.200 0.167 0.000 0.968 57 S HN 0.334 nan 8.310 nan 0.000 0.480 58 S N 3.234 118.988 115.700 0.090 0.000 2.423 58 S HA -0.116 4.351 4.470 -0.004 0.000 0.231 58 S C 1.566 176.227 174.600 0.102 0.000 1.014 58 S CA 1.360 59.610 58.200 0.082 0.000 0.965 58 S CB -0.821 62.414 63.200 0.058 0.000 0.785 58 S HN 0.846 nan 8.310 nan 0.000 0.495 59 T N -2.668 111.962 114.554 0.126 0.000 3.107 59 T HA 0.206 4.554 4.350 -0.004 0.000 0.249 59 T C 0.316 175.103 174.700 0.146 0.000 1.096 59 T CA -0.523 61.647 62.100 0.116 0.000 1.012 59 T CB -0.699 68.233 68.868 0.106 0.000 0.977 59 T HN 0.408 nan 8.240 nan 0.000 0.527 60 Y N 3.219 123.569 120.300 0.083 0.000 2.620 60 Y HA 0.345 4.893 4.550 -0.004 0.000 0.330 60 Y C 0.245 176.185 175.900 0.066 0.000 1.186 60 Y CA -0.799 57.359 58.100 0.096 0.000 1.467 60 Y CB 0.347 38.853 38.460 0.077 0.000 1.262 60 Y HN 0.055 nan 8.280 nan 0.000 0.550 61 R N 4.649 124.721 120.500 -0.713 0.000 2.480 61 R HA 0.174 4.512 4.340 -0.004 0.000 0.306 61 R C -1.396 174.447 176.300 -0.761 0.000 0.958 61 R CA -1.056 54.737 56.100 -0.513 0.000 0.861 61 R CB 1.128 31.287 30.300 -0.236 0.000 1.171 61 R HN 0.622 nan 8.270 nan 0.000 0.445 62 D N 3.191 123.352 120.400 -0.399 0.000 2.348 62 D HA 0.052 4.689 4.640 -0.004 0.000 0.253 62 D C 0.672 176.922 176.300 -0.083 0.000 1.161 62 D CA -0.040 53.867 54.000 -0.154 0.000 0.876 62 D CB 1.167 42.008 40.800 0.069 0.000 1.160 62 D HN 0.483 nan 8.370 nan 0.000 0.459 63 L N 3.479 124.681 121.223 -0.036 0.000 2.558 63 L HA 0.163 4.500 4.340 -0.004 0.000 0.225 63 L C 0.909 177.796 176.870 0.028 0.000 1.128 63 L CA -0.042 54.798 54.840 -0.001 0.000 0.868 63 L CB -0.134 41.935 42.059 0.018 0.000 1.006 63 L HN 0.484 nan 8.230 nan 0.000 0.454 64 R N 0.671 121.199 120.500 0.046 0.000 3.336 64 R HA -0.197 4.141 4.340 -0.004 0.000 0.260 64 R C -0.131 176.199 176.300 0.051 0.000 1.032 64 R CA 0.593 56.723 56.100 0.050 0.000 0.693 64 R CB -1.605 28.716 30.300 0.035 0.000 1.134 64 R HN 0.241 nan 8.270 nan 0.000 0.433 65 K N -0.179 120.260 120.400 0.066 0.000 2.550 65 K HA 0.429 4.747 4.320 -0.004 0.000 0.252 65 K C -0.056 176.596 176.600 0.087 0.000 0.943 65 K CA -0.129 56.197 56.287 0.065 0.000 0.806 65 K CB 1.733 34.267 32.500 0.058 0.000 1.289 65 K HN 0.166 nan 8.250 nan 0.000 0.435 66 G N 1.393 110.241 108.800 0.081 0.000 2.539 66 G HA2 0.496 4.454 3.960 -0.004 0.000 0.258 66 G HA3 0.496 4.454 3.960 -0.004 0.000 0.258 66 G C -1.178 173.789 174.900 0.113 0.000 1.202 66 G CA -0.446 44.716 45.100 0.103 0.000 0.851 66 G HN 0.414 nan 8.290 nan 0.000 0.556 67 V N 0.927 120.933 119.914 0.154 0.000 2.932 67 V HA 0.699 4.816 4.120 -0.004 0.000 0.307 67 V C -2.055 174.107 176.094 0.113 0.000 1.147 67 V CA -0.978 61.403 62.300 0.134 0.000 0.951 67 V CB 1.970 33.898 31.823 0.175 0.000 1.031 67 V HN 0.811 nan 8.190 nan 0.000 0.426 68 Y N 4.888 125.069 120.300 -0.198 0.000 2.373 68 Y HA 0.771 5.319 4.550 -0.004 0.000 0.336 68 Y C -1.114 174.411 175.900 -0.624 0.000 0.979 68 Y CA -0.604 57.275 58.100 -0.369 0.000 1.080 68 Y CB 2.175 40.507 38.460 -0.214 0.000 1.190 68 Y HN 0.479 nan 8.280 nan 0.000 0.446 69 V N 8.759 127.765 119.914 -1.513 0.000 2.409 69 V HA 0.455 4.573 4.120 -0.004 0.000 0.290 69 V C -2.531 172.709 176.094 -1.424 0.000 1.017 69 V CA -1.715 59.728 62.300 -1.428 0.000 0.841 69 V CB 1.541 32.362 31.823 -1.671 0.000 1.003 69 V HN 0.633 nan 8.190 nan 0.000 0.426 70 P HA 0.518 nan 4.420 nan 0.000 0.300 70 P C -1.430 175.562 177.300 -0.513 0.000 1.326 70 P CA -0.420 62.342 63.100 -0.565 0.000 0.844 70 P CB 1.063 32.645 31.700 -0.197 0.000 0.992 71 Y N -0.211 120.012 120.300 -0.128 0.000 2.618 71 Y HA 0.299 4.847 4.550 -0.004 0.000 0.326 71 Y C 2.369 178.278 175.900 0.014 0.000 1.168 71 Y CA -0.391 57.699 58.100 -0.017 0.000 1.269 71 Y CB 0.027 38.525 38.460 0.063 0.000 1.388 71 Y HN 0.189 nan 8.280 nan 0.000 0.528 72 T N -0.422 114.260 114.554 0.214 0.000 2.759 72 T HA -0.206 4.142 4.350 -0.004 0.000 0.269 72 T C 0.365 175.139 174.700 0.124 0.000 1.042 72 T CA 1.381 63.554 62.100 0.121 0.000 1.140 72 T CB -0.157 68.761 68.868 0.083 0.000 0.864 72 T HN 0.441 nan 8.240 nan 0.000 0.455 73 Q N 0.009 119.911 119.800 0.170 0.000 2.327 73 Q HA 0.477 4.815 4.340 -0.004 0.000 0.270 73 Q C -0.164 175.973 176.000 0.227 0.000 1.022 73 Q CA -0.220 55.674 55.803 0.151 0.000 0.773 73 Q CB 1.222 30.021 28.738 0.103 0.000 1.251 73 Q HN 0.426 nan 8.270 nan 0.000 0.457 74 G N 1.841 110.768 108.800 0.212 0.000 2.795 74 G HA2 0.184 4.142 3.960 -0.004 0.000 0.664 74 G HA3 0.184 4.142 3.960 -0.004 0.000 0.664 74 G C -1.093 173.955 174.900 0.247 0.000 1.381 74 G CA -0.429 44.830 45.100 0.264 0.000 0.853 74 G HN 1.231 nan 8.290 nan 0.000 0.545 75 A N -0.024 122.872 122.820 0.126 0.000 2.612 75 A HA 0.923 5.241 4.320 -0.004 0.000 0.293 75 A C -0.758 176.680 177.584 -0.244 0.000 1.075 75 A CA 0.286 52.197 52.037 -0.210 0.000 0.680 75 A CB 1.188 20.019 19.000 -0.282 0.000 1.279 75 A HN 2.380 nan 8.150 nan 0.000 0.411 76 W N -0.440 120.536 121.300 -0.540 0.000 3.118 76 W HA 0.807 5.465 4.660 -0.004 0.000 0.328 76 W C -0.747 175.532 176.519 -0.399 0.000 1.239 76 W CA -0.631 56.454 57.345 -0.433 0.000 1.176 76 W CB 1.424 30.550 29.460 -0.557 0.000 1.433 76 W HN 1.429 nan 8.180 nan 0.000 0.562 77 A N 1.127 124.129 122.820 0.304 0.000 2.374 77 A HA 1.009 5.326 4.320 -0.004 0.000 0.317 77 A C -0.371 177.475 177.584 0.437 0.000 1.094 77 A CA -0.055 52.188 52.037 0.345 0.000 0.765 77 A CB 1.687 20.881 19.000 0.324 0.000 1.268 77 A HN 1.458 nan 8.150 nan 0.000 0.438 78 G N -0.118 108.924 108.800 0.404 0.000 2.561 78 G HA2 0.592 4.550 3.960 -0.004 0.000 0.310 78 G HA3 0.592 4.550 3.960 -0.004 0.000 0.310 78 G C -1.723 173.308 174.900 0.218 0.000 1.292 78 G CA -0.612 44.652 45.100 0.273 0.000 0.811 78 G HN 0.693 nan 8.290 nan 0.000 0.482 79 E N -0.350 119.949 120.200 0.165 0.000 2.248 79 E HA 0.516 4.864 4.350 -0.004 0.000 0.267 79 E C -0.743 175.966 176.600 0.181 0.000 0.877 79 E CA -0.581 55.912 56.400 0.155 0.000 0.759 79 E CB 2.794 32.570 29.700 0.127 0.000 1.182 79 E HN 0.297 nan 8.360 nan 0.000 0.418 80 L N 1.962 123.288 121.223 0.172 0.000 2.350 80 L HA 0.694 5.032 4.340 -0.004 0.000 0.275 80 L C 0.617 177.593 176.870 0.177 0.000 1.099 80 L CA -0.129 54.812 54.840 0.169 0.000 0.808 80 L CB 1.077 43.214 42.059 0.130 0.000 1.149 80 L HN 0.689 nan 8.230 nan 0.000 0.442 81 G N 0.347 109.251 108.800 0.174 0.000 2.663 81 G HA2 0.629 4.587 3.960 -0.004 0.000 0.299 81 G HA3 0.629 4.587 3.960 -0.004 0.000 0.299 81 G C -1.272 173.635 174.900 0.010 0.000 1.372 81 G CA -0.233 44.868 45.100 0.002 0.000 0.781 81 G HN 0.537 nan 8.290 nan 0.000 0.491 82 T N -1.903 112.561 114.554 -0.150 0.000 2.907 82 T HA 0.761 5.109 4.350 -0.004 0.000 0.292 82 T C -1.501 173.219 174.700 0.034 0.000 1.043 82 T CA -0.665 61.436 62.100 0.002 0.000 1.003 82 T CB 2.851 71.715 68.868 -0.007 0.000 1.084 82 T HN 0.590 nan 8.240 nan 0.000 0.483 83 D N 0.136 120.633 120.400 0.162 0.000 2.639 83 D HA 0.344 4.982 4.640 -0.004 0.000 0.271 83 D C -0.836 175.567 176.300 0.173 0.000 1.254 83 D CA -0.684 53.443 54.000 0.213 0.000 0.810 83 D CB 1.874 42.907 40.800 0.389 0.000 1.351 83 D HN 0.684 nan 8.370 nan 0.000 0.427 84 L N 0.843 122.156 121.223 0.151 0.000 2.416 84 L HA 0.462 4.800 4.340 -0.004 0.000 0.272 84 L C -0.167 176.784 176.870 0.134 0.000 1.161 84 L CA -0.403 54.508 54.840 0.119 0.000 0.845 84 L CB 0.865 42.979 42.059 0.092 0.000 1.119 84 L HN 0.067 nan 8.230 nan 0.000 0.464 85 V N 1.858 121.851 119.914 0.132 0.000 2.686 85 V HA 0.551 4.668 4.120 -0.004 0.000 0.306 85 V C -0.275 175.885 176.094 0.110 0.000 1.065 85 V CA -0.507 61.877 62.300 0.140 0.000 0.894 85 V CB 2.039 33.992 31.823 0.217 0.000 1.004 85 V HN 0.915 nan 8.190 nan 0.000 0.424 86 S N 4.179 119.918 115.700 0.064 0.000 2.599 86 S HA 0.832 5.300 4.470 -0.004 0.000 0.287 86 S C -1.030 173.575 174.600 0.008 0.000 1.105 86 S CA -0.817 57.410 58.200 0.045 0.000 0.899 86 S CB 2.103 65.318 63.200 0.026 0.000 1.100 86 S HN 0.514 nan 8.310 nan 0.000 0.482 87 I N 2.476 123.050 120.570 0.008 0.000 2.405 87 I HA 0.341 4.509 4.170 -0.004 0.000 0.280 87 I C -1.649 174.449 176.117 -0.031 0.000 1.027 87 I CA -2.471 58.821 61.300 -0.013 0.000 1.161 87 I CB 2.035 40.033 38.000 -0.004 0.000 1.300 87 I HN 0.525 nan 8.210 nan 0.000 0.463 88 P HA -0.187 nan 4.420 nan 0.000 0.218 88 P C 0.709 177.778 177.300 -0.385 0.000 1.148 88 P CA 1.608 64.553 63.100 -0.257 0.000 0.822 88 P CB 0.097 31.579 31.700 -0.364 0.000 0.784 89 H N -1.177 117.921 119.070 0.046 0.000 2.488 89 H HA 0.439 4.992 4.556 -0.004 0.000 0.294 89 H C 1.250 176.620 175.328 0.070 0.000 1.088 89 H CA 0.106 56.187 56.048 0.055 0.000 1.086 89 H CB 0.283 30.075 29.762 0.050 0.000 1.569 89 H HN 0.149 nan 8.280 nan 0.000 0.548 90 G N 1.358 110.225 108.800 0.111 0.000 3.135 90 G HA2 0.300 4.257 3.960 -0.004 0.000 0.159 90 G HA3 0.300 4.257 3.960 -0.004 0.000 0.159 90 G C -2.362 172.609 174.900 0.118 0.000 1.244 90 G CA -1.227 43.947 45.100 0.122 0.000 0.965 90 G HN -0.059 nan 8.290 nan 0.000 0.599 91 P HA 0.090 nan 4.420 nan 0.000 0.272 91 P C -0.723 176.620 177.300 0.072 0.000 1.223 91 P CA -0.247 62.915 63.100 0.103 0.000 0.784 91 P CB 0.811 32.547 31.700 0.060 0.000 0.923 92 N N 1.765 120.514 118.700 0.082 0.000 3.254 92 N HA 0.196 4.934 4.740 -0.004 0.000 0.308 92 N C -0.500 175.053 175.510 0.071 0.000 1.281 92 N CA -0.239 52.848 53.050 0.061 0.000 1.212 92 N CB -0.977 37.541 38.487 0.050 0.000 1.478 92 N HN 0.216 nan 8.380 nan 0.000 0.548 93 V N -2.149 117.795 119.914 0.050 0.000 3.181 93 V HA 0.754 4.872 4.120 -0.004 0.000 0.308 93 V C -0.257 175.849 176.094 0.021 0.000 1.214 93 V CA -0.783 61.540 62.300 0.037 0.000 1.053 93 V CB 1.885 33.715 31.823 0.012 0.000 1.069 93 V HN 0.074 nan 8.190 nan 0.000 0.441 94 T N 1.663 116.224 114.554 0.012 0.000 2.921 94 T HA 0.740 5.087 4.350 -0.004 0.000 0.297 94 T C -0.546 174.152 174.700 -0.003 0.000 1.013 94 T CA -0.287 61.823 62.100 0.017 0.000 0.990 94 T CB 1.438 70.321 68.868 0.026 0.000 1.023 94 T HN 1.566 nan 8.240 nan 0.000 0.447 95 V N 1.081 120.992 119.914 -0.005 0.000 2.960 95 V HA 0.758 4.876 4.120 -0.004 0.000 0.315 95 V C -0.301 175.799 176.094 0.010 0.000 1.087 95 V CA -1.584 60.691 62.300 -0.042 0.000 0.982 95 V CB 1.934 33.659 31.823 -0.163 0.000 1.039 95 V HN 0.846 nan 8.190 nan 0.000 0.437 96 R N 1.922 122.422 120.500 -0.000 0.000 2.196 96 R HA 0.761 5.099 4.340 -0.004 0.000 0.340 96 R C -0.265 176.056 176.300 0.036 0.000 1.043 96 R CA 0.284 56.406 56.100 0.035 0.000 0.883 96 R CB 0.663 30.976 30.300 0.023 0.000 1.078 96 R HN 1.223 nan 8.270 nan 0.000 0.462 97 A N 4.199 127.086 122.820 0.111 0.000 2.356 97 A HA 0.436 4.753 4.320 -0.004 0.000 0.323 97 A C -0.851 176.861 177.584 0.215 0.000 1.119 97 A CA -1.069 51.064 52.037 0.159 0.000 0.790 97 A CB 1.107 20.283 19.000 0.294 0.000 1.273 97 A HN 0.798 nan 8.150 nan 0.000 0.452 98 N N 0.439 119.265 118.700 0.210 0.000 2.492 98 N HA 0.279 5.017 4.740 -0.004 0.000 0.260 98 N C -0.947 174.744 175.510 0.303 0.000 1.215 98 N CA 0.540 53.715 53.050 0.209 0.000 0.923 98 N CB 1.290 39.881 38.487 0.174 0.000 1.092 98 N HN 0.653 nan 8.380 nan 0.000 0.448 99 I N 0.479 121.177 120.570 0.213 0.000 2.571 99 I HA 0.398 4.566 4.170 -0.004 0.000 0.289 99 I C -1.046 175.115 176.117 0.073 0.000 1.115 99 I CA -0.758 60.588 61.300 0.076 0.000 1.045 99 I CB 1.478 39.481 38.000 0.006 0.000 1.238 99 I HN 0.476 nan 8.210 nan 0.000 0.424 100 A N 6.329 129.125 122.820 -0.039 0.000 2.260 100 A HA 0.794 5.112 4.320 -0.004 0.000 0.308 100 A C -0.069 177.435 177.584 -0.134 0.000 1.254 100 A CA -0.343 51.691 52.037 -0.003 0.000 0.874 100 A CB 0.704 19.747 19.000 0.072 0.000 1.153 100 A HN 0.877 nan 8.150 nan 0.000 0.527 101 A N 3.746 126.574 122.820 0.012 0.000 2.310 101 A HA 0.550 4.867 4.320 -0.004 0.000 0.300 101 A C 0.014 177.559 177.584 -0.065 0.000 1.269 101 A CA -0.308 51.737 52.037 0.012 0.000 0.909 101 A CB -0.387 18.649 19.000 0.060 0.000 1.144 101 A HN 0.762 nan 8.150 nan 0.000 0.540 102 I N 3.563 124.035 120.570 -0.162 0.000 2.436 102 I HA 0.095 4.263 4.170 -0.004 0.000 0.289 102 I C 1.525 177.648 176.117 0.010 0.000 1.083 102 I CA 0.225 61.438 61.300 -0.144 0.000 1.372 102 I CB 1.126 38.971 38.000 -0.259 0.000 1.408 102 I HN 0.863 nan 8.210 nan 0.000 0.516 103 T N 1.287 115.878 114.554 0.061 0.000 3.000 103 T HA 0.275 4.623 4.350 -0.004 0.000 0.248 103 T C 0.555 175.303 174.700 0.080 0.000 1.034 103 T CA -0.028 62.099 62.100 0.044 0.000 1.060 103 T CB 0.466 69.358 68.868 0.039 0.000 0.983 103 T HN 0.432 nan 8.240 nan 0.000 0.482 104 E N 1.280 121.564 120.200 0.140 0.000 2.390 104 E HA 0.617 4.965 4.350 -0.004 0.000 0.277 104 E C -1.275 175.449 176.600 0.206 0.000 0.939 104 E CA -0.561 55.935 56.400 0.161 0.000 0.769 104 E CB 2.426 32.205 29.700 0.132 0.000 1.251 104 E HN 0.430 nan 8.360 nan 0.000 0.450 105 S N 0.226 116.055 115.700 0.215 0.000 2.596 105 S HA 0.616 5.083 4.470 -0.004 0.000 0.270 105 S C -1.564 173.151 174.600 0.193 0.000 1.155 105 S CA -0.980 57.340 58.200 0.200 0.000 0.827 105 S CB 2.397 65.711 63.200 0.190 0.000 1.130 105 S HN 0.385 nan 8.310 nan 0.000 0.467 106 D N 0.143 120.645 120.400 0.169 0.000 2.686 106 D HA 0.437 5.075 4.640 -0.004 0.000 0.249 106 D C -0.832 175.583 176.300 0.191 0.000 1.260 106 D CA -0.383 53.716 54.000 0.165 0.000 0.910 106 D CB 0.882 41.760 40.800 0.130 0.000 1.323 106 D HN 0.716 nan 8.370 nan 0.000 0.561 107 K N 2.193 122.717 120.400 0.205 0.000 3.069 107 K HA -0.252 4.066 4.320 -0.004 0.000 0.267 107 K C -0.046 176.691 176.600 0.228 0.000 1.082 107 K CA 0.589 56.999 56.287 0.205 0.000 0.782 107 K CB -1.141 31.455 32.500 0.160 0.000 1.230 107 K HN 0.474 nan 8.250 nan 0.000 0.488 108 F N 0.010 119.977 119.950 0.029 0.000 2.387 108 F HA 0.281 4.806 4.527 -0.004 0.000 0.278 108 F C 0.633 176.382 175.800 -0.084 0.000 1.010 108 F CA -0.020 57.938 58.000 -0.071 0.000 1.236 108 F CB 0.268 39.142 39.000 -0.209 0.000 1.137 108 F HN -0.058 nan 8.300 nan 0.000 0.604 109 F N 2.153 122.042 119.950 -0.102 0.000 2.506 109 F HA 0.247 4.771 4.527 -0.004 0.000 0.351 109 F C 0.030 175.706 175.800 -0.207 0.000 1.136 109 F CA 0.034 57.768 58.000 -0.443 0.000 1.298 109 F CB 0.196 38.904 39.000 -0.487 0.000 1.145 109 F HN -0.232 nan 8.300 nan 0.000 0.593 110 I N 2.517 122.890 120.570 -0.327 0.000 2.389 110 I HA 0.153 4.321 4.170 -0.004 0.000 0.288 110 I C -0.245 175.551 176.117 -0.533 0.000 0.999 110 I CA -1.026 60.087 61.300 -0.312 0.000 1.129 110 I CB 1.400 39.247 38.000 -0.254 0.000 1.288 110 I HN 0.496 nan 8.210 nan 0.000 0.444 111 N N 4.345 122.462 118.700 -0.972 0.000 2.411 111 N HA 0.048 4.785 4.740 -0.004 0.000 0.261 111 N C 1.041 176.239 175.510 -0.519 0.000 1.248 111 N CA 1.684 54.054 53.050 -1.133 0.000 0.885 111 N CB 0.700 38.312 38.487 -1.458 0.000 1.062 111 N HN 0.913 nan 8.380 nan 0.000 0.471 112 G N 1.762 110.348 108.800 -0.356 0.000 2.162 112 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.260 112 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.260 112 G C 0.976 175.787 174.900 -0.147 0.000 0.976 112 G CA 0.974 45.967 45.100 -0.178 0.000 0.655 112 G HN 0.847 nan 8.290 nan 0.000 0.533 113 S N -0.174 115.367 115.700 -0.265 0.000 2.461 113 S HA 0.057 4.525 4.470 -0.004 0.000 0.228 113 S C 1.381 175.890 174.600 -0.152 0.000 1.005 113 S CA 1.257 59.326 58.200 -0.218 0.000 0.942 113 S CB -0.147 62.747 63.200 -0.510 0.000 0.776 113 S HN 1.533 nan 8.310 nan 0.000 0.514 114 N N 0.662 119.221 118.700 -0.235 0.000 2.828 114 N HA -0.122 4.615 4.740 -0.004 0.000 0.248 114 N C -0.376 174.844 175.510 -0.484 0.000 1.044 114 N CA 1.467 54.386 53.050 -0.217 0.000 0.851 114 N CB -1.852 36.578 38.487 -0.094 0.000 1.136 114 N HN 0.897 nan 8.380 nan 0.000 0.572 115 W N -0.637 120.408 121.300 -0.426 0.000 2.639 115 W HA 0.695 5.352 4.660 -0.004 0.000 0.347 115 W C 0.110 176.532 176.519 -0.161 0.000 1.067 115 W CA -0.621 56.493 57.345 -0.384 0.000 1.218 115 W CB 0.589 29.887 29.460 -0.270 0.000 1.393 115 W HN -0.035 nan 8.180 nan 0.000 0.557 116 E N 1.242 121.590 120.200 0.247 0.000 2.641 116 E HA 0.346 4.694 4.350 -0.004 0.000 0.224 116 E C 0.495 177.302 176.600 0.346 0.000 0.951 116 E CA -0.004 56.452 56.400 0.093 0.000 1.102 116 E CB 1.518 31.202 29.700 -0.026 0.000 1.091 116 E HN 0.659 nan 8.360 nan 0.000 0.507 117 G N 0.201 109.316 108.800 0.524 0.000 2.606 117 G HA2 0.616 4.574 3.960 -0.004 0.000 0.300 117 G HA3 0.616 4.574 3.960 -0.004 0.000 0.300 117 G C -1.839 173.217 174.900 0.261 0.000 1.360 117 G CA -0.686 44.636 45.100 0.369 0.000 0.783 117 G HN 0.050 nan 8.290 nan 0.000 0.484 118 I N -0.386 120.282 120.570 0.164 0.000 2.656 118 I HA 0.636 4.804 4.170 -0.004 0.000 0.292 118 I C -1.699 174.536 176.117 0.196 0.000 1.144 118 I CA -1.159 60.200 61.300 0.097 0.000 1.038 118 I CB 2.135 40.255 38.000 0.199 0.000 1.244 118 I HN 0.488 nan 8.210 nan 0.000 0.420 119 L N 7.874 129.153 121.223 0.093 0.000 2.301 119 L HA 0.655 4.992 4.340 -0.004 0.000 0.278 119 L C -0.027 176.851 176.870 0.012 0.000 1.022 119 L CA -0.038 54.836 54.840 0.056 0.000 0.854 119 L CB 1.002 42.947 42.059 -0.190 0.000 1.226 119 L HN 0.630 nan 8.230 nan 0.000 0.429 120 G N 5.271 114.140 108.800 0.115 0.000 2.394 120 G HA2 0.372 4.330 3.960 -0.004 0.000 0.298 120 G HA3 0.372 4.330 3.960 -0.004 0.000 0.298 120 G C 0.444 175.365 174.900 0.034 0.000 1.087 120 G CA -0.357 44.802 45.100 0.098 0.000 1.035 120 G HN 0.745 nan 8.290 nan 0.000 0.420 121 L N 1.972 123.168 121.223 -0.045 0.000 2.607 121 L HA 0.254 4.591 4.340 -0.004 0.000 0.228 121 L C 1.955 178.807 176.870 -0.031 0.000 1.123 121 L CA -0.084 54.680 54.840 -0.127 0.000 0.890 121 L CB 0.001 41.788 42.059 -0.453 0.000 1.103 121 L HN 0.581 nan 8.230 nan 0.000 0.468 122 A N -0.845 121.945 122.820 -0.050 0.000 2.260 122 A HA 0.370 4.688 4.320 -0.004 0.000 0.278 122 A C -0.602 176.768 177.584 -0.357 0.000 1.269 122 A CA -0.102 51.734 52.037 -0.335 0.000 0.824 122 A CB 0.014 18.867 19.000 -0.244 0.000 1.238 122 A HN 0.086 nan 8.150 nan 0.000 0.507 123 Y N -1.948 118.236 120.300 -0.194 0.000 2.392 123 Y HA 0.437 4.985 4.550 -0.003 0.000 0.323 123 Y C 1.679 177.564 175.900 -0.025 0.000 1.291 123 Y CA 0.175 58.234 58.100 -0.069 0.000 1.345 123 Y CB 0.836 39.263 38.460 -0.056 0.000 1.320 123 Y HN 0.652 nan 8.280 nan 0.000 0.518 124 A N 0.508 123.450 122.820 0.203 0.000 1.978 124 A HA -0.255 4.063 4.320 -0.004 0.000 0.220 124 A C 1.989 179.628 177.584 0.092 0.000 1.170 124 A CA 1.962 54.071 52.037 0.120 0.000 0.636 124 A CB -0.854 18.213 19.000 0.111 0.000 0.810 124 A HN 0.941 nan 8.150 nan 0.000 0.448 125 E N 0.657 120.926 120.200 0.115 0.000 2.147 125 E HA -0.219 4.129 4.350 -0.004 0.000 0.199 125 E C 1.516 178.167 176.600 0.085 0.000 1.005 125 E CA 1.952 58.414 56.400 0.103 0.000 0.810 125 E CB -0.436 29.355 29.700 0.153 0.000 0.736 125 E HN 0.809 nan 8.360 nan 0.000 0.460 126 I N -2.440 118.151 120.570 0.035 0.000 3.928 126 I HA 0.445 4.612 4.170 -0.004 0.000 0.335 126 I C 0.554 176.631 176.117 -0.066 0.000 1.325 126 I CA -0.414 60.849 61.300 -0.063 0.000 1.107 126 I CB 0.168 37.970 38.000 -0.330 0.000 1.014 126 I HN 0.034 nan 8.210 nan 0.000 0.400 127 A N 2.259 125.073 122.820 -0.010 0.000 2.445 127 A HA 0.512 4.830 4.320 -0.004 0.000 0.242 127 A C 0.193 177.773 177.584 -0.006 0.000 1.075 127 A CA -0.231 51.811 52.037 0.008 0.000 0.777 127 A CB 0.353 19.383 19.000 0.050 0.000 1.013 127 A HN 0.404 nan 8.150 nan 0.000 0.493 128 R N 2.008 122.497 120.500 -0.018 0.000 2.532 128 R HA 0.343 4.681 4.340 -0.004 0.000 0.295 128 R C -2.278 174.033 176.300 0.018 0.000 0.968 128 R CA -1.859 54.222 56.100 -0.031 0.000 0.916 128 R CB 1.003 31.232 30.300 -0.119 0.000 1.124 128 R HN 0.425 nan 8.270 nan 0.000 0.463 129 P HA -0.104 nan 4.420 nan 0.000 0.221 129 P C -0.517 176.789 177.300 0.010 0.000 1.150 129 P CA 1.275 64.382 63.100 0.012 0.000 0.800 129 P CB 0.309 32.024 31.700 0.025 0.000 0.787 130 D N -3.349 117.064 120.400 0.020 0.000 2.779 130 D HA 0.036 4.674 4.640 -0.004 0.000 0.331 130 D C -0.191 176.128 176.300 0.032 0.000 1.331 130 D CA -0.601 53.412 54.000 0.022 0.000 0.866 130 D CB -0.516 40.295 40.800 0.019 0.000 1.409 130 D HN -0.221 nan 8.370 nan 0.000 0.486 131 D N -0.838 119.582 120.400 0.033 0.000 2.371 131 D HA -0.107 4.530 4.640 -0.004 0.000 0.221 131 D C 1.333 177.660 176.300 0.044 0.000 0.986 131 D CA 1.139 55.164 54.000 0.042 0.000 0.899 131 D CB -0.438 40.387 40.800 0.041 0.000 0.902 131 D HN 0.288 nan 8.370 nan 0.000 0.530 132 S N -0.533 115.190 115.700 0.038 0.000 2.522 132 S HA -0.043 4.424 4.470 -0.004 0.000 0.227 132 S C 0.889 175.517 174.600 0.046 0.000 0.986 132 S CA -0.485 57.737 58.200 0.037 0.000 0.929 132 S CB -0.536 62.682 63.200 0.030 0.000 0.769 132 S HN 0.225 nan 8.310 nan 0.000 0.529 133 L N 3.144 124.400 121.223 0.055 0.000 2.334 133 L HA 0.380 4.717 4.340 -0.004 0.000 0.286 133 L C 0.171 177.089 176.870 0.081 0.000 1.108 133 L CA -0.216 54.666 54.840 0.070 0.000 0.875 133 L CB 0.113 42.221 42.059 0.081 0.000 1.246 133 L HN 0.261 nan 8.230 nan 0.000 0.439 134 E N 6.278 126.522 120.200 0.073 0.000 2.606 134 E HA 0.026 4.374 4.350 -0.004 0.000 0.248 134 E C -2.101 174.558 176.600 0.098 0.000 1.005 134 E CA -1.273 55.170 56.400 0.072 0.000 0.946 134 E CB 0.510 30.238 29.700 0.046 0.000 0.928 134 E HN 0.416 nan 8.360 nan 0.000 0.494 135 P HA -0.051 nan 4.420 nan 0.000 0.272 135 P C 0.016 177.402 177.300 0.142 0.000 1.230 135 P CA -0.146 63.043 63.100 0.149 0.000 0.788 135 P CB 0.386 32.163 31.700 0.129 0.000 0.949 136 F N 1.472 121.452 119.950 0.051 0.000 2.091 136 F HA -0.241 4.284 4.527 -0.004 0.000 0.299 136 F C 1.974 177.749 175.800 -0.040 0.000 1.103 136 F CA 1.570 59.548 58.000 -0.035 0.000 1.228 136 F CB -0.679 38.214 39.000 -0.179 0.000 0.984 136 F HN 0.186 nan 8.300 nan 0.000 0.477 137 F N 1.279 121.187 119.950 -0.071 0.000 2.186 137 F HA -0.155 4.369 4.527 -0.004 0.000 0.299 137 F C 2.014 177.716 175.800 -0.163 0.000 1.090 137 F CA 1.916 59.824 58.000 -0.153 0.000 1.307 137 F CB -0.592 38.393 39.000 -0.026 0.000 1.019 137 F HN -0.017 nan 8.300 nan 0.000 0.489 138 D N -0.658 119.774 120.400 0.054 0.000 2.104 138 D HA -0.176 4.462 4.640 -0.004 0.000 0.194 138 D C 2.438 178.666 176.300 -0.121 0.000 0.994 138 D CA 1.782 55.792 54.000 0.018 0.000 0.830 138 D CB -0.521 40.321 40.800 0.069 0.000 0.959 138 D HN 0.145 nan 8.370 nan 0.000 0.452 139 S N 0.172 115.752 115.700 -0.200 0.000 2.368 139 S HA -0.129 4.339 4.470 -0.004 0.000 0.225 139 S C 1.824 176.205 174.600 -0.365 0.000 1.030 139 S CA 0.410 58.463 58.200 -0.245 0.000 0.999 139 S CB -0.348 62.707 63.200 -0.241 0.000 0.844 139 S HN 0.182 nan 8.310 nan 0.000 0.459 140 L N 2.004 122.855 121.223 -0.619 0.000 1.989 140 L HA -0.076 4.262 4.340 -0.004 0.000 0.211 140 L C 2.207 178.804 176.870 -0.455 0.000 1.071 140 L CA 1.718 56.158 54.840 -0.667 0.000 0.749 140 L CB -0.720 40.730 42.059 -1.014 0.000 0.890 140 L HN 0.142 nan 8.230 nan 0.000 0.431 141 V N -0.390 119.275 119.914 -0.415 0.000 2.427 141 V HA -0.272 3.846 4.120 -0.004 0.000 0.248 141 V C 2.631 178.645 176.094 -0.133 0.000 1.051 141 V CA 2.051 64.212 62.300 -0.233 0.000 1.048 141 V CB -0.658 31.102 31.823 -0.104 0.000 0.666 141 V HN 0.504 nan 8.190 nan 0.000 0.456 142 K N -0.309 120.019 120.400 -0.120 0.000 2.062 142 K HA -0.159 4.158 4.320 -0.004 0.000 0.205 142 K C 2.166 178.724 176.600 -0.071 0.000 1.051 142 K CA 1.386 57.631 56.287 -0.070 0.000 0.941 142 K CB -0.020 32.448 32.500 -0.053 0.000 0.719 142 K HN 0.501 nan 8.250 nan 0.000 0.440 143 Q N -0.248 119.488 119.800 -0.106 0.000 2.398 143 Q HA -0.005 4.333 4.340 -0.004 0.000 0.204 143 Q C 0.444 176.406 176.000 -0.064 0.000 0.932 143 Q CA 0.906 56.659 55.803 -0.082 0.000 0.916 143 Q CB 0.854 29.532 28.738 -0.100 0.000 1.024 143 Q HN 0.365 nan 8.270 nan 0.000 0.504 144 T N -3.428 111.072 114.554 -0.090 0.000 2.831 144 T HA 0.128 4.475 4.350 -0.004 0.000 0.287 144 T C 0.792 175.467 174.700 -0.042 0.000 1.070 144 T CA -0.706 61.365 62.100 -0.049 0.000 1.010 144 T CB 1.009 69.805 68.868 -0.119 0.000 1.264 144 T HN 0.221 nan 8.240 nan 0.000 0.532 145 H N -0.263 118.786 119.070 -0.035 0.000 2.529 145 H HA 0.161 4.715 4.556 -0.004 0.000 0.277 145 H C 0.469 175.797 175.328 -0.000 0.000 0.999 145 H CA 0.204 56.245 56.048 -0.012 0.000 1.256 145 H CB -0.875 28.886 29.762 -0.002 0.000 1.402 145 H HN 0.313 nan 8.280 nan 0.000 0.566 146 V N 4.721 124.201 119.914 -0.724 0.000 2.539 146 V HA -0.027 4.091 4.120 -0.004 0.000 0.300 146 V C -1.868 174.130 176.094 -0.160 0.000 1.019 146 V CA -0.612 61.378 62.300 -0.518 0.000 1.160 146 V CB 0.247 31.814 31.823 -0.426 0.000 0.901 146 V HN 0.291 nan 8.190 nan 0.000 0.481 147 P HA -0.007 nan 4.420 nan 0.000 0.265 147 P C 0.108 177.499 177.300 0.152 0.000 1.187 147 P CA -0.047 63.105 63.100 0.085 0.000 0.766 147 P CB 0.261 32.041 31.700 0.132 0.000 0.820 148 N N 3.286 122.092 118.700 0.178 0.000 3.027 148 N HA 0.122 4.860 4.740 -0.004 0.000 0.309 148 N C -0.922 174.785 175.510 0.328 0.000 1.222 148 N CA 0.433 53.675 53.050 0.320 0.000 1.187 148 N CB -1.208 37.420 38.487 0.235 0.000 1.458 148 N HN 0.326 nan 8.380 nan 0.000 0.535 149 L N 1.739 123.198 121.223 0.393 0.000 2.591 149 L HA 0.568 4.906 4.340 -0.004 0.000 0.257 149 L C -1.702 175.329 176.870 0.268 0.000 0.935 149 L CA -0.925 54.018 54.840 0.171 0.000 0.873 149 L CB 1.013 43.103 42.059 0.052 0.000 1.397 149 L HN 0.135 nan 8.230 nan 0.000 0.414 150 F N 1.521 121.422 119.950 -0.082 0.000 2.643 150 F HA 0.935 5.460 4.527 -0.004 0.000 0.314 150 F C -1.039 174.694 175.800 -0.111 0.000 1.096 150 F CA -0.545 57.400 58.000 -0.092 0.000 0.953 150 F CB 1.838 40.731 39.000 -0.178 0.000 1.345 150 F HN 0.439 nan 8.300 nan 0.000 0.468 151 S N 1.568 117.282 115.700 0.024 0.000 2.546 151 S HA 0.835 5.303 4.470 -0.004 0.000 0.274 151 S C -1.614 173.018 174.600 0.053 0.000 1.121 151 S CA -0.829 57.277 58.200 -0.156 0.000 0.887 151 S CB 1.815 64.749 63.200 -0.443 0.000 1.094 151 S HN 0.868 nan 8.310 nan 0.000 0.474 152 L N 1.897 123.122 121.223 0.004 0.000 2.356 152 L HA 0.574 4.911 4.340 -0.004 0.000 0.277 152 L C -0.415 176.542 176.870 0.144 0.000 0.996 152 L CA -0.378 54.519 54.840 0.096 0.000 0.822 152 L CB 2.044 44.160 42.059 0.095 0.000 1.256 152 L HN 0.758 nan 8.230 nan 0.000 0.413 153 Q N 4.858 124.760 119.800 0.171 0.000 2.381 153 Q HA 0.483 4.821 4.340 -0.004 0.000 0.263 153 Q C -1.635 174.321 176.000 -0.073 0.000 1.030 153 Q CA -0.575 55.307 55.803 0.132 0.000 0.772 153 Q CB 1.357 30.172 28.738 0.127 0.000 1.232 153 Q HN 0.616 nan 8.270 nan 0.000 0.476 154 L N 3.764 124.873 121.223 -0.190 0.000 2.265 154 L HA 0.466 4.804 4.340 -0.004 0.000 0.289 154 L C -0.639 176.079 176.870 -0.254 0.000 1.033 154 L CA -0.824 53.693 54.840 -0.539 0.000 0.814 154 L CB 1.160 42.712 42.059 -0.845 0.000 1.203 154 L HN 0.634 nan 8.230 nan 0.000 0.423 155 c N 3.425 121.974 118.600 -0.085 0.000 2.223 155 c HA 0.554 5.121 4.570 -0.004 0.000 0.324 155 c C 1.245 175.449 174.090 0.189 0.000 1.196 155 c CA -0.818 55.548 56.329 0.062 0.000 1.628 155 c CB -0.023 42.514 42.510 0.046 0.000 2.229 155 c HN 0.948 nan 8.230 nan 0.000 0.486 156 G N 2.047 110.930 108.800 0.139 0.000 2.621 156 G HA2 0.590 4.547 3.960 -0.004 0.000 0.271 156 G HA3 0.590 4.547 3.960 -0.004 0.000 0.271 156 G C 0.038 174.978 174.900 0.066 0.000 1.236 156 G CA 0.012 45.200 45.100 0.147 0.000 0.958 156 G HN 1.018 nan 8.290 nan 0.000 0.512 170 V N 2.232 122.112 119.914 -0.057 0.000 3.181 170 V HA 1.138 5.256 4.120 -0.004 0.000 0.314 170 V C 0.619 176.711 176.094 -0.004 0.000 1.173 170 V CA 0.122 62.408 62.300 -0.023 0.000 1.052 170 V CB 1.165 32.965 31.823 -0.038 0.000 1.123 170 V HN 1.312 nan 8.190 nan 0.000 0.454 171 G N -1.769 107.097 108.800 0.111 0.000 2.846 171 G HA2 0.943 4.901 3.960 -0.004 0.000 0.299 171 G HA3 0.943 4.901 3.960 -0.004 0.000 0.299 171 G C -0.222 174.767 174.900 0.147 0.000 1.242 171 G CA 0.018 45.173 45.100 0.092 0.000 0.800 171 G HN 2.135 nan 8.290 nan 0.000 0.538 172 G N -1.796 107.029 108.800 0.042 0.000 2.350 172 G HA2 0.523 4.481 3.960 -0.004 0.000 0.282 172 G HA3 0.523 4.481 3.960 -0.004 0.000 0.282 172 G C -1.248 173.649 174.900 -0.005 0.000 1.314 172 G CA 0.390 45.488 45.100 -0.004 0.000 0.915 172 G HN 1.449 nan 8.290 nan 0.000 0.499 173 S N -0.346 115.355 115.700 0.002 0.000 2.547 173 S HA 0.687 5.154 4.470 -0.004 0.000 0.281 173 S C -0.472 174.169 174.600 0.068 0.000 1.118 173 S CA -0.452 57.771 58.200 0.037 0.000 0.947 173 S CB 1.678 64.904 63.200 0.044 0.000 1.053 173 S HN 0.843 nan 8.310 nan 0.000 0.482 174 M N 4.857 124.501 119.600 0.073 0.000 2.043 174 M HA 0.479 4.956 4.480 -0.004 0.000 0.322 174 M C -1.696 174.679 176.300 0.125 0.000 0.962 174 M CA -0.662 54.694 55.300 0.094 0.000 0.927 174 M CB 0.149 32.774 32.600 0.042 0.000 1.466 174 M HN 0.435 nan 8.290 nan 0.000 0.412 175 I N 6.600 127.253 120.570 0.140 0.000 2.325 175 I HA 0.330 4.498 4.170 -0.004 0.000 0.291 175 I C -0.261 175.917 176.117 0.103 0.000 1.019 175 I CA -0.397 60.957 61.300 0.091 0.000 1.302 175 I CB 0.614 38.606 38.000 -0.013 0.000 1.401 175 I HN 0.722 nan 8.210 nan 0.000 0.485 176 I N 4.992 125.661 120.570 0.165 0.000 2.355 176 I HA 0.465 4.633 4.170 -0.004 0.000 0.288 176 I C 0.958 177.227 176.117 0.253 0.000 0.999 176 I CA -0.156 61.302 61.300 0.264 0.000 1.163 176 I CB 1.595 39.757 38.000 0.269 0.000 1.316 176 I HN 0.853 nan 8.210 nan 0.000 0.454 177 G N 3.881 112.827 108.800 0.244 0.000 2.176 177 G HA2 -0.055 3.902 3.960 -0.004 0.000 0.232 177 G HA3 -0.055 3.902 3.960 -0.004 0.000 0.232 177 G C 0.211 175.174 174.900 0.106 0.000 0.986 177 G CA -0.206 45.030 45.100 0.227 0.000 0.643 177 G HN 1.188 nan 8.290 nan 0.000 0.522 178 G N -1.277 107.368 108.800 -0.258 0.000 2.348 178 G HA2 0.601 4.559 3.960 -0.004 0.000 0.296 178 G HA3 0.601 4.559 3.960 -0.004 0.000 0.296 178 G C -1.608 172.962 174.900 -0.548 0.000 1.258 178 G CA -0.241 44.551 45.100 -0.513 0.000 0.868 178 G HN 0.799 nan 8.290 nan 0.000 0.488 179 I N 0.545 120.850 120.570 -0.442 0.000 2.689 179 I HA 0.419 4.587 4.170 -0.004 0.000 0.299 179 I C -1.345 174.732 176.117 -0.067 0.000 1.059 179 I CA -0.716 60.502 61.300 -0.136 0.000 1.055 179 I CB 2.513 40.482 38.000 -0.051 0.000 1.243 179 I HN 0.411 nan 8.210 nan 0.000 0.425 180 D N 3.957 124.390 120.400 0.055 0.000 2.391 180 D HA 0.241 4.878 4.640 -0.004 0.000 0.245 180 D C 0.464 176.738 176.300 -0.044 0.000 1.069 180 D CA -0.312 53.727 54.000 0.065 0.000 0.831 180 D CB 1.177 42.015 40.800 0.063 0.000 1.204 180 D HN 0.585 nan 8.370 nan 0.000 0.503 181 H N 1.531 120.605 119.070 0.006 0.000 2.547 181 H HA -0.060 4.494 4.556 -0.004 0.000 0.272 181 H C 1.805 176.920 175.328 -0.356 0.000 0.989 181 H CA 0.782 56.700 56.048 -0.216 0.000 1.214 181 H CB 0.545 30.203 29.762 -0.174 0.000 1.389 181 H HN 0.375 nan 8.280 nan 0.000 0.577 182 S N 0.658 116.293 115.700 -0.109 0.000 2.515 182 S HA -0.007 4.461 4.470 -0.004 0.000 0.231 182 S C 1.827 176.318 174.600 -0.183 0.000 0.987 182 S CA 0.226 58.349 58.200 -0.128 0.000 0.936 182 S CB -0.416 62.747 63.200 -0.061 0.000 0.766 182 S HN 0.302 nan 8.310 nan 0.000 0.528 183 L N 0.146 121.196 121.223 -0.288 0.000 2.567 183 L HA 0.334 4.672 4.340 -0.004 0.000 0.225 183 L C 0.390 177.129 176.870 -0.219 0.000 1.119 183 L CA -0.210 54.412 54.840 -0.363 0.000 0.871 183 L CB -0.332 41.272 42.059 -0.759 0.000 1.036 183 L HN 0.582 nan 8.230 nan 0.000 0.459 184 Y N -2.251 117.896 120.300 -0.255 0.000 2.625 184 Y HA 0.669 5.217 4.550 -0.004 0.000 0.338 184 Y C -0.368 175.532 175.900 0.000 0.000 1.123 184 Y CA -1.536 56.521 58.100 -0.072 0.000 1.046 184 Y CB 0.893 39.366 38.460 0.023 0.000 1.299 184 Y HN -0.091 nan 8.280 nan 0.000 0.464 185 T N -0.817 113.835 114.554 0.163 0.000 2.942 185 T HA 0.790 5.137 4.350 -0.004 0.000 0.289 185 T C 0.473 175.309 174.700 0.227 0.000 1.044 185 T CA -0.235 61.916 62.100 0.084 0.000 1.023 185 T CB 1.078 69.986 68.868 0.067 0.000 1.123 185 T HN 2.262 nan 8.240 nan 0.000 0.512 186 G N 1.528 110.420 108.800 0.154 0.000 2.601 186 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.252 186 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.252 186 G C -0.188 174.868 174.900 0.260 0.000 1.294 186 G CA -0.218 44.993 45.100 0.185 0.000 0.912 186 G HN 1.290 nan 8.290 nan 0.000 0.574 187 S N -0.541 115.278 115.700 0.198 0.000 2.608 187 S HA 0.658 5.126 4.470 -0.004 0.000 0.291 187 S C 0.361 174.932 174.600 -0.048 0.000 1.146 187 S CA -0.593 57.643 58.200 0.059 0.000 1.043 187 S CB 1.571 64.692 63.200 -0.132 0.000 1.037 187 S HN 0.648 nan 8.310 nan 0.000 0.520 188 L N 2.112 123.185 121.223 -0.251 0.000 2.290 188 L HA 0.343 4.680 4.340 -0.004 0.000 0.284 188 L C -1.085 175.385 176.870 -0.667 0.000 1.078 188 L CA -0.166 54.382 54.840 -0.486 0.000 0.815 188 L CB 0.431 42.121 42.059 -0.615 0.000 1.162 188 L HN 0.649 nan 8.230 nan 0.000 0.435 189 W N 2.923 123.795 121.300 -0.713 0.000 2.573 189 W HA 0.453 5.110 4.660 -0.004 0.000 0.326 189 W C -0.704 175.177 176.519 -1.064 0.000 1.049 189 W CA -0.257 56.518 57.345 -0.950 0.000 1.220 189 W CB 1.071 29.652 29.460 -1.465 0.000 1.373 189 W HN 0.212 nan 8.180 nan 0.000 0.507 190 Y N 1.472 121.581 120.300 -0.318 0.000 2.377 190 Y HA 0.532 5.080 4.550 -0.004 0.000 0.339 190 Y C 0.548 176.594 175.900 0.244 0.000 1.011 190 Y CA -0.761 57.307 58.100 -0.053 0.000 1.093 190 Y CB 2.202 40.613 38.460 -0.083 0.000 1.201 190 Y HN 0.162 nan 8.280 nan 0.000 0.455 191 T N 4.620 119.469 114.554 0.493 0.000 2.856 191 T HA 0.511 4.859 4.350 -0.004 0.000 0.283 191 T C -2.870 171.995 174.700 0.276 0.000 1.008 191 T CA -2.657 59.705 62.100 0.437 0.000 0.997 191 T CB 1.115 70.222 68.868 0.399 0.000 0.992 191 T HN 0.237 nan 8.240 nan 0.000 0.454 192 P HA 0.291 nan 4.420 nan 0.000 0.271 192 P C -0.465 176.940 177.300 0.174 0.000 1.216 192 P CA -0.235 62.964 63.100 0.164 0.000 0.776 192 P CB 0.233 32.013 31.700 0.134 0.000 0.881 193 I N 3.587 124.262 120.570 0.176 0.000 2.483 193 I HA 0.074 4.242 4.170 -0.004 0.000 0.291 193 I C 2.036 178.257 176.117 0.172 0.000 1.112 193 I CA 0.123 61.552 61.300 0.215 0.000 1.350 193 I CB 0.210 38.371 38.000 0.269 0.000 1.419 193 I HN 0.438 nan 8.210 nan 0.000 0.523 194 R N 5.470 126.085 120.500 0.192 0.000 2.091 194 R HA -0.026 4.312 4.340 -0.004 0.000 0.238 194 R C 0.775 177.160 176.300 0.142 0.000 1.136 194 R CA 1.358 57.557 56.100 0.165 0.000 0.959 194 R CB 0.263 30.679 30.300 0.194 0.000 0.856 194 R HN 0.600 nan 8.270 nan 0.000 0.437 195 R N -0.216 120.408 120.500 0.207 0.000 2.604 195 R HA 0.105 4.443 4.340 -0.004 0.000 0.270 195 R C -1.643 174.786 176.300 0.215 0.000 1.052 195 R CA -0.477 55.709 56.100 0.143 0.000 0.902 195 R CB 1.585 31.919 30.300 0.056 0.000 1.233 195 R HN 0.030 nan 8.270 nan 0.000 0.455 196 E N 4.823 124.974 120.200 -0.081 0.000 1.861 196 E HA 0.091 4.439 4.350 -0.004 0.000 0.263 196 E C -0.240 176.288 176.600 -0.121 0.000 1.137 196 E CA -0.016 56.051 56.400 -0.555 0.000 0.944 196 E CB 0.280 29.323 29.700 -1.096 0.000 1.092 196 E HN 0.476 nan 8.360 nan 0.000 0.420 197 W N 1.725 122.975 121.300 -0.083 0.000 4.502 197 W HA 0.180 4.839 4.660 -0.002 0.000 0.167 197 W C -0.291 176.234 176.519 0.009 0.000 3.449 197 W CA -0.329 57.022 57.345 0.010 0.000 1.214 197 W CB -0.556 28.909 29.460 0.009 0.000 2.088 197 W HN 0.059 nan 8.180 nan 0.000 0.386 198 Y N 1.005 120.968 120.300 -0.561 0.000 2.258 198 Y HA 0.169 4.717 4.550 -0.004 0.000 0.345 198 Y C 0.119 175.880 175.900 -0.230 0.000 1.303 198 Y CA 0.161 57.970 58.100 -0.486 0.000 1.537 198 Y CB -0.022 37.984 38.460 -0.756 0.000 1.383 198 Y HN -0.118 nan 8.280 nan 0.000 0.606 199 Y N 0.974 121.433 120.300 0.265 0.000 2.568 199 Y HA 0.077 4.625 4.550 -0.004 0.000 0.338 199 Y C 0.443 176.467 175.900 0.207 0.000 1.245 199 Y CA -0.194 58.086 58.100 0.300 0.000 1.667 199 Y CB -0.393 38.279 38.460 0.352 0.000 1.568 199 Y HN 0.408 nan 8.280 nan 0.000 0.471 200 E N 2.970 123.347 120.200 0.295 0.000 2.259 200 E HA 0.430 4.777 4.350 -0.004 0.000 0.281 200 E C -0.698 176.050 176.600 0.247 0.000 1.027 200 E CA -0.533 56.016 56.400 0.248 0.000 0.838 200 E CB 0.839 30.770 29.700 0.385 0.000 1.066 200 E HN 0.440 nan 8.360 nan 0.000 0.401 201 V N 1.604 121.632 119.914 0.191 0.000 3.164 201 V HA 0.651 4.769 4.120 -0.004 0.000 0.313 201 V C -0.407 175.763 176.094 0.127 0.000 1.188 201 V CA -0.980 61.416 62.300 0.160 0.000 1.058 201 V CB 1.670 33.576 31.823 0.140 0.000 1.110 201 V HN 0.599 nan 8.190 nan 0.000 0.453 202 I N 1.450 122.076 120.570 0.094 0.000 2.439 202 I HA 0.482 4.650 4.170 -0.004 0.000 0.285 202 I C -0.863 175.269 176.117 0.025 0.000 1.021 202 I CA -0.368 60.980 61.300 0.081 0.000 1.091 202 I CB 1.842 39.898 38.000 0.093 0.000 1.242 202 I HN 0.502 nan 8.210 nan 0.000 0.439 203 I N 6.775 127.365 120.570 0.034 0.000 2.342 203 I HA 0.132 4.299 4.170 -0.004 0.000 0.291 203 I C 1.117 177.282 176.117 0.080 0.000 1.010 203 I CA -0.263 61.029 61.300 -0.013 0.000 1.308 203 I CB 1.569 39.542 38.000 -0.044 0.000 1.400 203 I HN 0.492 nan 8.210 nan 0.000 0.488 204 V N 2.780 122.709 119.914 0.027 0.000 3.645 204 V HA 0.417 4.535 4.120 -0.004 0.000 0.275 204 V C 0.520 176.647 176.094 0.054 0.000 1.356 204 V CA 0.066 62.404 62.300 0.065 0.000 1.051 204 V CB -0.056 31.774 31.823 0.012 0.000 0.828 204 V HN 0.869 nan 8.190 nan 0.000 0.441 205 R N -0.474 119.990 120.500 -0.060 0.000 2.664 205 R HA 0.659 4.997 4.340 -0.004 0.000 0.260 205 R C -2.461 173.646 176.300 -0.323 0.000 1.062 205 R CA -0.353 55.627 56.100 -0.199 0.000 0.902 205 R CB 2.548 32.492 30.300 -0.594 0.000 1.258 205 R HN 0.056 nan 8.270 nan 0.000 0.465 206 V N 2.587 122.265 119.914 -0.393 0.000 2.709 206 V HA 0.520 4.637 4.120 -0.004 0.000 0.308 206 V C -0.792 175.217 176.094 -0.143 0.000 1.062 206 V CA -0.709 61.387 62.300 -0.341 0.000 0.901 206 V CB 2.057 33.516 31.823 -0.607 0.000 1.003 206 V HN 0.781 nan 8.190 nan 0.000 0.425 207 E N 3.943 124.104 120.200 -0.066 0.000 2.272 207 E HA 0.580 4.927 4.350 -0.004 0.000 0.269 207 E C -1.564 175.022 176.600 -0.024 0.000 0.877 207 E CA -0.790 55.594 56.400 -0.027 0.000 0.755 207 E CB 2.579 32.297 29.700 0.031 0.000 1.192 207 E HN 0.397 nan 8.360 nan 0.000 0.422 208 I N 2.986 123.546 120.570 -0.016 0.000 2.355 208 I HA 0.210 4.377 4.170 -0.004 0.000 0.288 208 I C 0.084 176.216 176.117 0.025 0.000 0.999 208 I CA -0.748 60.555 61.300 0.004 0.000 1.163 208 I CB 0.782 38.774 38.000 -0.013 0.000 1.316 208 I HN 0.597 nan 8.210 nan 0.000 0.454 209 N N 5.100 123.832 118.700 0.054 0.000 2.716 209 N HA -0.220 4.518 4.740 -0.004 0.000 0.250 209 N C 1.220 176.751 175.510 0.035 0.000 1.033 209 N CA 1.382 54.466 53.050 0.057 0.000 0.727 209 N CB -0.761 37.764 38.487 0.063 0.000 0.950 209 N HN 1.129 nan 8.380 nan 0.000 0.541 210 G N -1.217 107.599 108.800 0.026 0.000 2.179 210 G HA2 -0.377 3.580 3.960 -0.004 0.000 0.260 210 G HA3 -0.377 3.580 3.960 -0.004 0.000 0.260 210 G C -0.097 174.805 174.900 0.003 0.000 0.977 210 G CA 0.614 45.725 45.100 0.019 0.000 0.641 210 G HN 0.698 nan 8.290 nan 0.000 0.533 211 Q N 0.977 120.775 119.800 -0.002 0.000 2.296 211 Q HA 0.421 4.759 4.340 -0.004 0.000 0.257 211 Q C -0.517 175.465 176.000 -0.030 0.000 0.942 211 Q CA -0.670 55.123 55.803 -0.016 0.000 0.939 211 Q CB 0.605 29.335 28.738 -0.014 0.000 1.198 211 Q HN 0.218 nan 8.270 nan 0.000 0.429 212 D N 3.651 124.023 120.400 -0.046 0.000 2.458 212 D HA -0.084 4.554 4.640 -0.004 0.000 0.243 212 D C 0.673 176.955 176.300 -0.030 0.000 1.146 212 D CA 0.026 53.990 54.000 -0.060 0.000 0.877 212 D CB 0.961 41.712 40.800 -0.081 0.000 1.176 212 D HN 0.611 nan 8.370 nan 0.000 0.461 213 L N 3.724 124.943 121.223 -0.007 0.000 2.291 213 L HA 0.018 4.356 4.340 -0.004 0.000 0.214 213 L C 0.888 177.781 176.870 0.039 0.000 1.120 213 L CA 1.018 55.874 54.840 0.028 0.000 0.799 213 L CB -0.634 41.469 42.059 0.073 0.000 0.925 213 L HN 0.629 nan 8.230 nan 0.000 0.446 214 K N -0.051 120.370 120.400 0.036 0.000 3.244 214 K HA -0.213 4.105 4.320 -0.004 0.000 0.270 214 K C -0.388 176.200 176.600 -0.020 0.000 1.016 214 K CA 0.571 56.856 56.287 -0.003 0.000 0.754 214 K CB -1.513 30.972 32.500 -0.024 0.000 1.326 214 K HN 0.332 nan 8.250 nan 0.000 0.465 215 M N 0.025 119.610 119.600 -0.026 0.000 2.662 215 M HA 0.244 4.721 4.480 -0.004 0.000 0.310 215 M C 0.125 176.245 176.300 -0.299 0.000 1.204 215 M CA -0.988 54.207 55.300 -0.175 0.000 0.891 215 M CB 1.417 33.869 32.600 -0.247 0.000 1.732 215 M HN 0.037 nan 8.290 nan 0.000 0.467 216 D N 1.113 121.340 120.400 -0.288 0.000 2.455 216 D HA 0.014 4.652 4.640 -0.004 0.000 0.241 216 D C 1.063 177.096 176.300 -0.445 0.000 1.138 216 D CA -0.061 53.780 54.000 -0.266 0.000 0.877 216 D CB 1.223 41.911 40.800 -0.186 0.000 1.187 216 D HN 0.902 nan 8.370 nan 0.000 0.451 217 c N 3.731 122.157 118.600 -0.290 0.000 2.422 217 c HA -0.018 4.550 4.570 -0.004 0.000 0.286 217 c C 2.075 176.081 174.090 -0.140 0.000 1.412 217 c CA -0.074 56.129 56.329 -0.211 0.000 1.786 217 c CB -0.654 41.879 42.510 0.038 0.000 1.835 217 c HN 0.603 nan 8.230 nan 0.000 0.533 218 K N 0.891 121.215 120.400 -0.127 0.000 2.152 218 K HA -0.122 4.195 4.320 -0.004 0.000 0.206 218 K C 2.116 178.687 176.600 -0.048 0.000 1.048 218 K CA 1.573 57.835 56.287 -0.042 0.000 0.933 218 K CB -0.167 32.302 32.500 -0.052 0.000 0.721 218 K HN 0.571 nan 8.250 nan 0.000 0.447 219 E N 0.152 120.229 120.200 -0.205 0.000 2.150 219 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 219 E C 1.850 178.453 176.600 0.004 0.000 0.985 219 E CA 1.238 57.545 56.400 -0.155 0.000 0.814 219 E CB -0.236 29.295 29.700 -0.282 0.000 0.752 219 E HN 0.540 nan 8.360 nan 0.000 0.466 220 Y N 0.697 121.028 120.300 0.051 0.000 2.439 220 Y HA -0.002 4.546 4.550 -0.004 0.000 0.292 220 Y C 1.392 177.327 175.900 0.058 0.000 1.130 220 Y CA 0.300 58.425 58.100 0.041 0.000 1.254 220 Y CB 0.205 38.669 38.460 0.008 0.000 1.000 220 Y HN 0.011 nan 8.280 nan 0.000 0.554 221 N N -1.077 117.752 118.700 0.215 0.000 2.291 221 N HA -0.014 4.723 4.740 -0.004 0.000 0.244 221 N C -1.146 174.478 175.510 0.191 0.000 1.216 221 N CA -0.057 53.102 53.050 0.181 0.000 0.879 221 N CB 0.337 38.933 38.487 0.182 0.000 1.167 221 N HN 0.178 nan 8.380 nan 0.000 0.515 222 Y N 3.048 123.353 120.300 0.007 0.000 2.454 222 Y HA 0.151 4.699 4.550 -0.005 0.000 0.345 222 Y C 0.473 176.288 175.900 -0.142 0.000 0.970 222 Y CA -1.106 56.935 58.100 -0.099 0.000 1.204 222 Y CB 0.431 38.845 38.460 -0.078 0.000 1.122 222 Y HN 0.013 nan 8.280 nan 0.000 0.514 223 D N 3.625 123.688 120.400 -0.562 0.000 2.395 223 D HA 0.122 4.760 4.640 -0.004 0.000 0.213 223 D C -0.528 175.706 176.300 -0.110 0.000 1.110 223 D CA -0.052 53.556 54.000 -0.654 0.000 0.835 223 D CB 0.085 40.220 40.800 -1.108 0.000 0.965 223 D HN 0.579 nan 8.370 nan 0.000 0.505 224 K N -2.081 118.300 120.400 -0.031 0.000 2.642 224 K HA 0.582 4.899 4.320 -0.004 0.000 0.290 224 K C -1.629 174.981 176.600 0.017 0.000 1.006 224 K CA -0.826 55.511 56.287 0.084 0.000 0.869 224 K CB 1.064 33.631 32.500 0.112 0.000 1.499 224 K HN -0.180 nan 8.250 nan 0.000 0.403 225 S N 1.132 116.860 115.700 0.047 0.000 2.561 225 S HA 0.625 5.093 4.470 -0.004 0.000 0.303 225 S C -0.552 174.055 174.600 0.012 0.000 1.110 225 S CA -0.858 57.355 58.200 0.021 0.000 1.034 225 S CB 0.554 63.789 63.200 0.059 0.000 1.010 225 S HN 0.578 nan 8.310 nan 0.000 0.482 226 I N -0.479 120.075 120.570 -0.027 0.000 2.785 226 I HA 0.797 4.964 4.170 -0.004 0.000 0.302 226 I C -1.192 174.984 176.117 0.098 0.000 1.069 226 I CA -1.270 60.037 61.300 0.012 0.000 1.045 226 I CB 1.850 39.756 38.000 -0.157 0.000 1.236 226 I HN 0.250 nan 8.210 nan 0.000 0.429 227 V N 3.154 123.193 119.914 0.209 0.000 2.350 227 V HA 0.389 4.507 4.120 -0.004 0.000 0.276 227 V C -0.818 175.441 176.094 0.275 0.000 1.028 227 V CA 0.086 62.533 62.300 0.245 0.000 0.860 227 V CB 0.837 32.820 31.823 0.266 0.000 0.990 227 V HN 0.776 nan 8.190 nan 0.000 0.453 228 D N 3.041 123.557 120.400 0.193 0.000 2.346 228 D HA 0.194 4.832 4.640 -0.004 0.000 0.255 228 D C 1.107 177.474 176.300 0.113 0.000 1.276 228 D CA -0.002 54.092 54.000 0.157 0.000 0.941 228 D CB 1.704 42.575 40.800 0.119 0.000 1.199 228 D HN 0.467 nan 8.370 nan 0.000 0.537 229 S N 1.190 116.943 115.700 0.088 0.000 2.469 229 S HA -0.034 4.434 4.470 -0.004 0.000 0.238 229 S C 1.895 176.516 174.600 0.036 0.000 0.998 229 S CA 0.802 59.033 58.200 0.052 0.000 0.957 229 S CB -0.052 63.145 63.200 -0.005 0.000 0.764 229 S HN 0.394 nan 8.310 nan 0.000 0.514 230 G N 0.412 109.222 108.800 0.017 0.000 2.813 230 G HA2 0.214 4.172 3.960 -0.004 0.000 0.209 230 G HA3 0.214 4.172 3.960 -0.004 0.000 0.209 230 G C 0.250 175.148 174.900 -0.004 0.000 1.150 230 G CA 0.248 45.329 45.100 -0.031 0.000 0.785 230 G HN 0.497 nan 8.290 nan 0.000 0.535 231 T N 0.278 114.855 114.554 0.038 0.000 2.794 231 T HA 0.376 4.724 4.350 -0.004 0.000 0.280 231 T C 1.374 176.106 174.700 0.054 0.000 0.987 231 T CA -0.368 61.757 62.100 0.041 0.000 0.993 231 T CB 1.901 70.795 68.868 0.043 0.000 0.939 231 T HN -0.006 nan 8.240 nan 0.000 0.449 232 T N 3.057 117.639 114.554 0.047 0.000 2.701 232 T HA -0.025 4.323 4.350 -0.004 0.000 0.263 232 T C 1.056 175.784 174.700 0.047 0.000 1.040 232 T CA 0.911 63.045 62.100 0.056 0.000 1.147 232 T CB -0.096 68.797 68.868 0.042 0.000 0.865 232 T HN 0.400 nan 8.240 nan 0.000 0.426 233 N N 1.042 119.755 118.700 0.021 0.000 2.434 233 N HA 0.393 5.131 4.740 -0.004 0.000 0.266 233 N C -0.809 174.704 175.510 0.005 0.000 1.223 233 N CA -0.796 52.251 53.050 -0.004 0.000 0.972 233 N CB 0.327 38.793 38.487 -0.034 0.000 1.207 233 N HN 0.075 nan 8.380 nan 0.000 0.525 234 L N 1.384 122.600 121.223 -0.012 0.000 2.325 234 L HA 0.269 4.607 4.340 -0.004 0.000 0.284 234 L C -0.213 176.650 176.870 -0.013 0.000 1.089 234 L CA 0.094 54.932 54.840 -0.004 0.000 0.836 234 L CB -0.339 41.714 42.059 -0.011 0.000 1.184 234 L HN 0.357 nan 8.230 nan 0.000 0.444 235 R N 5.935 126.431 120.500 -0.006 0.000 2.407 235 R HA 0.725 5.063 4.340 -0.004 0.000 0.303 235 R C -1.213 175.096 176.300 0.014 0.000 0.981 235 R CA -0.774 55.316 56.100 -0.016 0.000 0.905 235 R CB 1.418 31.696 30.300 -0.037 0.000 1.099 235 R HN 0.594 nan 8.270 nan 0.000 0.459 236 L N 3.294 124.544 121.223 0.045 0.000 2.401 236 L HA 0.483 4.821 4.340 -0.004 0.000 0.266 236 L C -2.398 174.533 176.870 0.102 0.000 0.991 236 L CA -2.726 52.176 54.840 0.103 0.000 0.818 236 L CB 2.539 44.712 42.059 0.190 0.000 1.321 236 L HN 0.285 nan 8.230 nan 0.000 0.413 237 P HA -0.018 nan 4.420 nan 0.000 0.266 237 P C 0.257 177.648 177.300 0.152 0.000 1.193 237 P CA -0.043 63.120 63.100 0.105 0.000 0.770 237 P CB 0.720 32.505 31.700 0.143 0.000 0.836 238 K N 3.278 123.753 120.400 0.125 0.000 2.032 238 K HA -0.281 4.037 4.320 -0.004 0.000 0.218 238 K C 1.551 178.268 176.600 0.195 0.000 1.054 238 K CA 2.102 58.484 56.287 0.159 0.000 0.941 238 K CB -0.201 32.365 32.500 0.111 0.000 0.720 238 K HN 0.259 nan 8.250 nan 0.000 0.449 239 K N -0.111 120.373 120.400 0.140 0.000 2.103 239 K HA -0.135 4.183 4.320 -0.004 0.000 0.207 239 K C 2.002 178.669 176.600 0.111 0.000 1.048 239 K CA 1.629 57.975 56.287 0.100 0.000 0.930 239 K CB -0.018 32.513 32.500 0.051 0.000 0.716 239 K HN 0.049 nan 8.250 nan 0.000 0.444 240 V N 0.734 120.741 119.914 0.156 0.000 2.379 240 V HA -0.205 3.912 4.120 -0.004 0.000 0.245 240 V C 1.902 178.099 176.094 0.171 0.000 1.044 240 V CA 1.465 63.878 62.300 0.187 0.000 1.036 240 V CB -0.513 31.470 31.823 0.266 0.000 0.664 240 V HN 0.224 nan 8.190 nan 0.000 0.453 241 F N 1.559 121.551 119.950 0.071 0.000 2.095 241 F HA -0.179 4.346 4.527 -0.004 0.000 0.298 241 F C 2.471 178.305 175.800 0.057 0.000 1.104 241 F CA 1.932 59.972 58.000 0.066 0.000 1.232 241 F CB -0.214 38.829 39.000 0.071 0.000 0.987 241 F HN 0.120 nan 8.300 nan 0.000 0.475 242 E N 0.751 120.953 120.200 0.004 0.000 2.051 242 E HA -0.207 4.141 4.350 -0.004 0.000 0.192 242 E C 2.460 178.960 176.600 -0.166 0.000 0.991 242 E CA 1.312 57.645 56.400 -0.113 0.000 0.799 242 E CB -1.055 28.667 29.700 0.037 0.000 0.748 242 E HN 0.508 nan 8.360 nan 0.000 0.449 243 A N 1.504 124.276 122.820 -0.081 0.000 1.902 243 A HA -0.064 4.254 4.320 -0.004 0.000 0.217 243 A C 2.430 179.943 177.584 -0.119 0.000 1.181 243 A CA 2.087 54.080 52.037 -0.074 0.000 0.623 243 A CB -0.585 18.410 19.000 -0.009 0.000 0.818 243 A HN 0.269 nan 8.150 nan 0.000 0.443 244 A N -0.507 122.235 122.820 -0.129 0.000 1.858 244 A HA -0.024 4.294 4.320 -0.004 0.000 0.216 244 A C 2.232 179.671 177.584 -0.241 0.000 1.190 244 A CA 1.856 53.807 52.037 -0.144 0.000 0.617 244 A CB -1.049 17.896 19.000 -0.092 0.000 0.827 244 A HN 0.408 nan 8.150 nan 0.000 0.443 245 V N 0.369 120.038 119.914 -0.409 0.000 2.343 245 V HA -0.284 3.834 4.120 -0.004 0.000 0.247 245 V C 2.548 178.333 176.094 -0.516 0.000 1.051 245 V CA 2.411 64.392 62.300 -0.531 0.000 1.036 245 V CB -0.692 30.705 31.823 -0.710 0.000 0.654 245 V HN 0.686 nan 8.190 nan 0.000 0.451 246 K N -0.128 120.053 120.400 -0.364 0.000 2.063 246 K HA -0.226 4.091 4.320 -0.004 0.000 0.208 246 K C 2.496 178.953 176.600 -0.239 0.000 1.048 246 K CA 1.890 58.010 56.287 -0.279 0.000 0.928 246 K CB -0.305 32.087 32.500 -0.180 0.000 0.713 246 K HN 0.412 nan 8.250 nan 0.000 0.442 247 S N 0.410 115.994 115.700 -0.194 0.000 2.368 247 S HA -0.067 4.400 4.470 -0.004 0.000 0.224 247 S C 1.907 176.423 174.600 -0.140 0.000 1.029 247 S CA 1.035 59.154 58.200 -0.136 0.000 0.988 247 S CB -0.218 62.927 63.200 -0.092 0.000 0.838 247 S HN 0.341 nan 8.310 nan 0.000 0.462 248 I N 1.117 121.570 120.570 -0.195 0.000 2.226 248 I HA -0.187 3.980 4.170 -0.004 0.000 0.245 248 I C 2.547 178.536 176.117 -0.212 0.000 1.100 248 I CA 1.240 62.454 61.300 -0.144 0.000 1.374 248 I CB -0.270 37.656 38.000 -0.122 0.000 1.057 248 I HN 0.256 nan 8.210 nan 0.000 0.413 249 K N 0.927 121.030 120.400 -0.495 0.000 2.032 249 K HA -0.165 4.153 4.320 -0.004 0.000 0.209 249 K C 2.299 178.820 176.600 -0.131 0.000 1.048 249 K CA 1.631 57.669 56.287 -0.414 0.000 0.927 249 K CB -0.337 31.828 32.500 -0.557 0.000 0.712 249 K HN 0.313 nan 8.250 nan 0.000 0.441 250 A N 1.329 124.069 122.820 -0.133 0.000 1.908 250 A HA -0.139 4.179 4.320 -0.004 0.000 0.218 250 A C 2.306 179.873 177.584 -0.029 0.000 1.181 250 A CA 1.950 53.945 52.037 -0.069 0.000 0.627 250 A CB -0.695 18.262 19.000 -0.073 0.000 0.818 250 A HN 0.359 nan 8.150 nan 0.000 0.445 251 A N -0.209 122.603 122.820 -0.013 0.000 2.119 251 A HA 0.108 4.426 4.320 -0.004 0.000 0.217 251 A C 1.953 179.568 177.584 0.051 0.000 1.153 251 A CA 1.647 53.700 52.037 0.028 0.000 0.692 251 A CB -0.483 18.550 19.000 0.055 0.000 0.799 251 A HN 1.018 nan 8.150 nan 0.000 0.458 252 S N -0.512 115.229 115.700 0.067 0.000 2.601 252 S HA 0.118 4.585 4.470 -0.004 0.000 0.244 252 S C 1.103 175.732 174.600 0.049 0.000 1.001 252 S CA 0.460 58.699 58.200 0.066 0.000 0.984 252 S CB -0.401 62.914 63.200 0.192 0.000 0.842 252 S HN 0.625 nan 8.310 nan 0.000 0.474 253 S N 1.329 117.040 115.700 0.018 0.000 2.555 253 S HA -0.115 4.352 4.470 -0.004 0.000 0.230 253 S C 1.838 176.417 174.600 -0.034 0.000 0.978 253 S CA 0.922 59.122 58.200 0.000 0.000 0.934 253 S CB -1.197 61.995 63.200 -0.012 0.000 0.766 253 S HN 0.755 nan 8.310 nan 0.000 0.533 254 T N -0.823 113.703 114.554 -0.047 0.000 2.962 254 T HA 0.057 4.405 4.350 -0.004 0.000 0.270 254 T C 0.478 175.115 174.700 -0.104 0.000 1.088 254 T CA 0.544 62.605 62.100 -0.065 0.000 1.127 254 T CB -0.252 68.581 68.868 -0.059 0.000 0.883 254 T HN 0.386 nan 8.240 nan 0.000 0.493 255 E N 0.751 120.865 120.200 -0.145 0.000 2.277 255 E HA 0.542 4.890 4.350 -0.004 0.000 0.266 255 E C -0.788 175.574 176.600 -0.397 0.000 0.901 255 E CA -0.883 55.330 56.400 -0.312 0.000 0.782 255 E CB 1.868 31.331 29.700 -0.395 0.000 1.228 255 E HN 0.118 nan 8.360 nan 0.000 0.424 256 K N 1.602 121.673 120.400 -0.548 0.000 2.259 256 K HA 0.580 4.898 4.320 -0.004 0.000 0.252 256 K C -0.691 175.513 176.600 -0.661 0.000 0.936 256 K CA -0.584 55.476 56.287 -0.379 0.000 0.810 256 K CB 1.137 33.542 32.500 -0.159 0.000 1.143 256 K HN 0.361 nan 8.250 nan 0.000 0.427 257 F N 1.947 121.956 119.950 0.097 0.000 2.577 257 F HA 0.407 4.931 4.527 -0.004 0.000 0.318 257 F C -1.698 174.150 175.800 0.079 0.000 1.065 257 F CA -1.969 55.994 58.000 -0.061 0.000 0.929 257 F CB 1.474 40.257 39.000 -0.362 0.000 1.237 257 F HN 0.334 nan 8.300 nan 0.000 0.468 258 P HA 0.085 nan 4.420 nan 0.000 0.272 258 P C -0.119 177.361 177.300 0.300 0.000 1.223 258 P CA -0.099 63.119 63.100 0.197 0.000 0.784 258 P CB 1.009 32.784 31.700 0.125 0.000 0.923 259 D N 1.737 122.314 120.400 0.296 0.000 2.158 259 D HA -0.129 4.509 4.640 -0.004 0.000 0.197 259 D C 2.142 178.630 176.300 0.313 0.000 0.995 259 D CA 1.968 56.181 54.000 0.354 0.000 0.846 259 D CB -0.829 40.111 40.800 0.233 0.000 0.941 259 D HN 0.641 nan 8.370 nan 0.000 0.456 260 G N -0.154 108.779 108.800 0.221 0.000 2.448 260 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.219 260 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.219 260 G C 1.423 176.429 174.900 0.176 0.000 1.127 260 G CA 0.222 45.432 45.100 0.183 0.000 0.766 260 G HN 0.249 nan 8.290 nan 0.000 0.552 261 F N 0.493 120.427 119.950 -0.027 0.000 2.102 261 F HA -0.024 4.501 4.527 -0.004 0.000 0.298 261 F C 2.193 177.882 175.800 -0.186 0.000 1.105 261 F CA 1.188 59.072 58.000 -0.193 0.000 1.239 261 F CB -0.325 38.411 39.000 -0.439 0.000 0.991 261 F HN 0.238 nan 8.300 nan 0.000 0.474 262 W N 0.364 121.646 121.300 -0.030 0.000 2.525 262 W HA -0.005 4.653 4.660 -0.004 0.000 0.259 262 W C 1.677 178.314 176.519 0.197 0.000 1.253 262 W CA 0.377 57.584 57.345 -0.229 0.000 1.262 262 W CB -0.408 28.949 29.460 -0.171 0.000 1.122 262 W HN 0.004 nan 8.180 nan 0.000 0.607 263 L N 0.103 121.544 121.223 0.362 0.000 2.607 263 L HA 0.344 4.682 4.340 -0.004 0.000 0.228 263 L C 1.850 178.842 176.870 0.204 0.000 1.123 263 L CA 0.572 55.611 54.840 0.332 0.000 0.890 263 L CB -0.673 41.536 42.059 0.250 0.000 1.103 263 L HN 0.189 nan 8.230 nan 0.000 0.468 264 G N 0.480 109.373 108.800 0.155 0.000 2.148 264 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.254 264 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.254 264 G C 0.686 175.626 174.900 0.067 0.000 0.981 264 G CA 0.610 45.758 45.100 0.080 0.000 0.670 264 G HN 0.499 nan 8.290 nan 0.000 0.528 265 E N -0.590 119.661 120.200 0.086 0.000 2.276 265 E HA 0.123 4.471 4.350 -0.004 0.000 0.193 265 E C 1.144 177.796 176.600 0.087 0.000 0.983 265 E CA 0.455 56.903 56.400 0.081 0.000 0.861 265 E CB 0.232 29.984 29.700 0.087 0.000 0.817 265 E HN 0.668 nan 8.360 nan 0.000 0.485 266 Q N 0.794 120.663 119.800 0.114 0.000 2.337 266 Q HA 0.452 4.790 4.340 -0.004 0.000 0.266 266 Q C -0.923 175.200 176.000 0.206 0.000 1.023 266 Q CA -0.443 55.442 55.803 0.137 0.000 0.829 266 Q CB 2.394 31.220 28.738 0.147 0.000 1.306 266 Q HN 0.053 nan 8.270 nan 0.000 0.449 267 L N 1.537 122.854 121.223 0.157 0.000 2.343 267 L HA 0.629 4.967 4.340 -0.004 0.000 0.275 267 L C -0.458 176.479 176.870 0.112 0.000 1.056 267 L CA -1.040 53.914 54.840 0.189 0.000 0.804 267 L CB 1.257 43.380 42.059 0.105 0.000 1.203 267 L HN 0.273 nan 8.230 nan 0.000 0.440 268 V N 0.647 120.615 119.914 0.089 0.000 2.555 268 V HA 0.425 4.543 4.120 -0.004 0.000 0.302 268 V C -0.390 175.598 176.094 -0.177 0.000 1.038 268 V CA -0.539 61.624 62.300 -0.228 0.000 0.887 268 V CB 1.867 33.326 31.823 -0.608 0.000 0.991 268 V HN 0.870 nan 8.190 nan 0.000 0.434 269 c N 3.739 122.154 118.600 -0.308 0.000 2.456 269 c HA 0.665 5.233 4.570 -0.004 0.000 0.325 269 c C -0.467 173.476 174.090 -0.245 0.000 1.217 269 c CA -1.003 55.264 56.329 -0.104 0.000 1.687 269 c CB 1.274 43.747 42.510 -0.061 0.000 2.270 269 c HN 0.864 nan 8.230 nan 0.000 0.499 270 W N 0.646 121.982 121.300 0.060 0.000 2.799 270 W HA 0.385 5.042 4.660 -0.004 0.000 0.349 270 W C -0.331 176.204 176.519 0.026 0.000 1.100 270 W CA -0.516 56.852 57.345 0.038 0.000 1.174 270 W CB 1.056 30.534 29.460 0.031 0.000 1.427 270 W HN 0.662 nan 8.180 nan 0.000 0.547 271 Q N 1.203 121.143 119.800 0.233 0.000 2.286 271 Q HA 0.220 4.557 4.340 -0.004 0.000 0.290 271 Q C 0.413 176.503 176.000 0.150 0.000 1.049 271 Q CA 0.012 55.900 55.803 0.142 0.000 0.923 271 Q CB 0.569 29.368 28.738 0.102 0.000 1.183 271 Q HN 0.398 nan 8.270 nan 0.000 0.383 272 A N 2.542 125.427 122.820 0.108 0.000 2.581 272 A HA 0.200 4.518 4.320 -0.004 0.000 0.257 272 A C 1.364 179.009 177.584 0.100 0.000 1.022 272 A CA 0.898 52.995 52.037 0.099 0.000 0.812 272 A CB -0.922 18.118 19.000 0.066 0.000 0.918 272 A HN 1.120 nan 8.150 nan 0.000 0.516 273 G N 1.804 110.675 108.800 0.118 0.000 2.179 273 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.260 273 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.260 273 G C 0.870 175.815 174.900 0.075 0.000 0.977 273 G CA 1.209 46.374 45.100 0.108 0.000 0.641 273 G HN 2.177 nan 8.290 nan 0.000 0.533 274 T N -1.572 113.015 114.554 0.054 0.000 3.069 274 T HA 0.367 4.715 4.350 -0.004 0.000 0.252 274 T C 0.982 175.559 174.700 -0.205 0.000 1.053 274 T CA 0.946 63.048 62.100 0.004 0.000 0.964 274 T CB 0.164 69.085 68.868 0.087 0.000 1.005 274 T HN 0.454 nan 8.240 nan 0.000 0.532 275 T N 5.815 120.112 114.554 -0.428 0.000 2.800 275 T HA 0.140 4.488 4.350 -0.004 0.000 0.283 275 T C -2.262 171.780 174.700 -1.096 0.000 0.999 275 T CA -0.502 60.890 62.100 -1.180 0.000 1.176 275 T CB 0.494 68.424 68.868 -1.564 0.000 0.973 275 T HN 0.261 nan 8.240 nan 0.000 0.519 276 P HA 0.156 nan 4.420 nan 0.000 0.225 276 P C 0.229 177.397 177.300 -0.220 0.000 1.813 276 P CA -0.480 62.376 63.100 -0.407 0.000 1.013 276 P CB -0.298 31.270 31.700 -0.220 0.000 1.961 277 W N 1.994 123.253 121.300 -0.069 0.000 2.305 277 W HA -0.283 4.375 4.660 -0.004 0.000 0.308 277 W C 2.200 178.802 176.519 0.139 0.000 1.226 277 W CA 1.308 58.672 57.345 0.030 0.000 1.253 277 W CB -1.333 28.108 29.460 -0.032 0.000 1.146 277 W HN 0.266 nan 8.180 nan 0.000 0.507 278 N N 1.989 120.856 118.700 0.278 0.000 2.258 278 N HA -0.207 4.531 4.740 -0.004 0.000 0.187 278 N C 1.370 176.937 175.510 0.095 0.000 1.012 278 N CA 2.101 55.242 53.050 0.153 0.000 0.870 278 N CB -1.342 37.163 38.487 0.030 0.000 0.977 278 N HN 0.471 nan 8.380 nan 0.000 0.434 279 I N -3.833 116.757 120.570 0.033 0.000 3.111 279 I HA 0.204 4.371 4.170 -0.004 0.000 0.272 279 I C -0.076 175.962 176.117 -0.133 0.000 1.268 279 I CA 0.112 61.349 61.300 -0.105 0.000 1.467 279 I CB -0.346 37.518 38.000 -0.226 0.000 1.087 279 I HN -0.240 nan 8.210 nan 0.000 0.467 280 F N 3.310 123.377 119.950 0.195 0.000 2.399 280 F HA 0.582 5.106 4.527 -0.004 0.000 0.334 280 F C -2.024 173.944 175.800 0.280 0.000 1.097 280 F CA -2.761 55.413 58.000 0.290 0.000 1.076 280 F CB 0.531 39.720 39.000 0.315 0.000 1.162 280 F HN -0.165 nan 8.300 nan 0.000 0.495 281 P HA 0.211 nan 4.420 nan 0.000 0.276 281 P C -0.703 176.835 177.300 0.397 0.000 1.252 281 P CA -0.308 62.997 63.100 0.341 0.000 0.802 281 P CB 1.437 33.285 31.700 0.246 0.000 1.035 282 V N -0.585 119.486 119.914 0.261 0.000 3.083 282 V HA 0.513 4.631 4.120 -0.004 0.000 0.306 282 V C 0.118 176.323 176.094 0.186 0.000 1.077 282 V CA -0.505 61.940 62.300 0.241 0.000 1.073 282 V CB 0.301 32.211 31.823 0.145 0.000 1.081 282 V HN 0.314 nan 8.190 nan 0.000 0.474 283 I N 1.857 122.523 120.570 0.159 0.000 2.533 283 I HA 0.512 4.679 4.170 -0.004 0.000 0.290 283 I C -0.279 175.846 176.117 0.014 0.000 1.056 283 I CA -0.237 61.097 61.300 0.056 0.000 1.057 283 I CB 2.241 40.243 38.000 0.004 0.000 1.240 283 I HN 0.700 nan 8.210 nan 0.000 0.423 284 S N 6.492 122.166 115.700 -0.042 0.000 2.502 284 S HA 0.665 5.133 4.470 -0.004 0.000 0.304 284 S C -0.590 173.917 174.600 -0.155 0.000 1.097 284 S CA -0.613 57.515 58.200 -0.119 0.000 1.045 284 S CB 1.519 64.630 63.200 -0.148 0.000 1.019 284 S HN 0.334 nan 8.310 nan 0.000 0.481 285 L N 3.398 124.469 121.223 -0.252 0.000 2.313 285 L HA 0.527 4.865 4.340 -0.004 0.000 0.283 285 L C -1.307 175.322 176.870 -0.402 0.000 1.013 285 L CA -0.829 53.842 54.840 -0.282 0.000 0.816 285 L CB 0.803 42.676 42.059 -0.310 0.000 1.236 285 L HN 0.599 nan 8.230 nan 0.000 0.419 286 Y N 3.689 123.721 120.300 -0.446 0.000 2.320 286 Y HA 0.532 5.080 4.550 -0.004 0.000 0.334 286 Y C 0.093 175.693 175.900 -0.502 0.000 1.055 286 Y CA -0.361 57.444 58.100 -0.491 0.000 1.143 286 Y CB 1.182 39.410 38.460 -0.388 0.000 1.193 286 Y HN 0.344 nan 8.280 nan 0.000 0.477 287 L N 4.043 124.894 121.223 -0.621 0.000 2.333 287 L HA 0.499 4.837 4.340 -0.004 0.000 0.269 287 L C 0.024 176.703 176.870 -0.320 0.000 1.010 287 L CA -1.158 53.363 54.840 -0.533 0.000 0.818 287 L CB 1.816 43.400 42.059 -0.792 0.000 1.306 287 L HN 0.605 nan 8.230 nan 0.000 0.430 288 M N 1.368 120.921 119.600 -0.079 0.000 2.251 288 M HA 0.199 4.677 4.480 -0.004 0.000 0.343 288 M C 0.468 176.882 176.300 0.190 0.000 1.245 288 M CA 0.372 55.709 55.300 0.061 0.000 1.061 288 M CB 0.730 33.380 32.600 0.084 0.000 1.723 288 M HN 0.736 nan 8.290 nan 0.000 0.449 289 G N 3.147 112.103 108.800 0.261 0.000 2.532 289 G HA2 0.224 4.181 3.960 -0.004 0.000 0.291 289 G HA3 0.224 4.181 3.960 -0.004 0.000 0.291 289 G C 0.038 175.099 174.900 0.269 0.000 1.349 289 G CA -0.382 44.951 45.100 0.389 0.000 1.038 289 G HN 0.881 nan 8.290 nan 0.000 0.518 290 E N -1.631 118.715 120.200 0.244 0.000 2.447 290 E HA 0.109 4.457 4.350 -0.004 0.000 0.195 290 E C 0.188 176.855 176.600 0.112 0.000 1.028 290 E CA 0.047 56.539 56.400 0.152 0.000 0.876 290 E CB 0.717 30.483 29.700 0.111 0.000 0.885 290 E HN 0.047 nan 8.360 nan 0.000 0.500 291 V N 1.504 121.496 119.914 0.130 0.000 2.630 291 V HA 0.110 4.228 4.120 -0.004 0.000 0.305 291 V C 0.328 176.482 176.094 0.100 0.000 1.046 291 V CA -0.679 61.681 62.300 0.099 0.000 0.934 291 V CB 1.899 33.778 31.823 0.094 0.000 1.003 291 V HN 0.033 nan 8.190 nan 0.000 0.451 292 T N 4.716 119.315 114.554 0.075 0.000 2.891 292 T HA -0.004 4.343 4.350 -0.004 0.000 0.296 292 T C 0.887 175.632 174.700 0.075 0.000 1.025 292 T CA 0.656 62.796 62.100 0.067 0.000 1.149 292 T CB -0.336 68.561 68.868 0.050 0.000 1.007 292 T HN 0.843 nan 8.240 nan 0.000 0.528 293 N N 0.594 119.339 118.700 0.075 0.000 2.778 293 N HA -0.152 4.585 4.740 -0.004 0.000 0.249 293 N C -0.128 175.443 175.510 0.101 0.000 1.069 293 N CA 0.965 54.060 53.050 0.075 0.000 0.831 293 N CB -0.572 37.951 38.487 0.059 0.000 1.142 293 N HN 0.774 nan 8.380 nan 0.000 0.573 294 Q N 1.016 120.893 119.800 0.128 0.000 2.333 294 Q HA 0.562 4.900 4.340 -0.004 0.000 0.267 294 Q C -0.455 175.673 176.000 0.214 0.000 1.012 294 Q CA -0.223 55.684 55.803 0.173 0.000 0.824 294 Q CB 1.701 30.551 28.738 0.186 0.000 1.290 294 Q HN 0.299 nan 8.270 nan 0.000 0.449 295 S N 2.982 118.830 115.700 0.246 0.000 2.709 295 S HA 0.896 5.364 4.470 -0.004 0.000 0.302 295 S C -0.592 174.206 174.600 0.330 0.000 1.127 295 S CA -0.650 57.699 58.200 0.249 0.000 0.905 295 S CB 1.344 64.653 63.200 0.181 0.000 1.151 295 S HN 0.589 nan 8.310 nan 0.000 0.510 296 F N -1.395 118.574 119.950 0.031 0.000 2.692 296 F HA 0.869 5.393 4.527 -0.004 0.000 0.320 296 F C -0.824 174.767 175.800 -0.347 0.000 1.123 296 F CA -1.365 56.520 58.000 -0.190 0.000 0.961 296 F CB 1.354 39.989 39.000 -0.608 0.000 1.383 296 F HN 0.937 nan 8.300 nan 0.000 0.483 297 R N 1.912 122.132 120.500 -0.466 0.000 2.686 297 R HA 0.820 5.158 4.340 -0.004 0.000 0.286 297 R C -1.612 174.373 176.300 -0.525 0.000 0.969 297 R CA -0.882 54.699 56.100 -0.866 0.000 0.898 297 R CB 2.324 31.682 30.300 -1.571 0.000 1.183 297 R HN 0.969 nan 8.270 nan 0.000 0.456 298 I N -0.540 119.679 120.570 -0.585 0.000 2.441 298 I HA 0.576 4.744 4.170 -0.004 0.000 0.295 298 I C -1.012 174.994 176.117 -0.185 0.000 0.994 298 I CA -0.735 60.285 61.300 -0.466 0.000 1.144 298 I CB 2.538 39.946 38.000 -0.988 0.000 1.314 298 I HN 0.536 nan 8.210 nan 0.000 0.445 299 T N 7.094 121.708 114.554 0.101 0.000 2.841 299 T HA 0.628 4.976 4.350 -0.004 0.000 0.285 299 T C -0.229 174.573 174.700 0.170 0.000 0.991 299 T CA -0.433 61.722 62.100 0.093 0.000 0.966 299 T CB 1.475 70.352 68.868 0.015 0.000 0.962 299 T HN 0.667 nan 8.240 nan 0.000 0.438 300 I N 0.704 121.352 120.570 0.130 0.000 2.863 300 I HA 0.759 4.927 4.170 -0.004 0.000 0.311 300 I C -0.965 175.218 176.117 0.110 0.000 1.026 300 I CA -1.377 59.961 61.300 0.064 0.000 1.077 300 I CB 1.279 39.339 38.000 0.099 0.000 1.262 300 I HN 0.422 nan 8.210 nan 0.000 0.461 301 L N 2.291 123.532 121.223 0.029 0.000 2.331 301 L HA 0.534 4.871 4.340 -0.004 0.000 0.268 301 L C -1.550 175.173 176.870 -0.244 0.000 1.015 301 L CA -1.776 53.059 54.840 -0.009 0.000 0.807 301 L CB 1.262 43.280 42.059 -0.068 0.000 1.293 301 L HN 0.415 nan 8.230 nan 0.000 0.451 302 P HA -0.188 nan 4.420 nan 0.000 0.218 302 P C 0.969 177.919 177.300 -0.583 0.000 1.146 302 P CA 1.251 63.772 63.100 -0.965 0.000 0.813 302 P CB 0.256 31.789 31.700 -0.279 0.000 0.778 303 Q N -0.569 118.912 119.800 -0.532 0.000 2.291 303 Q HA -0.181 4.157 4.340 -0.004 0.000 0.206 303 Q C 2.271 178.093 176.000 -0.296 0.000 0.976 303 Q CA 1.551 56.965 55.803 -0.649 0.000 0.875 303 Q CB -0.505 27.751 28.738 -0.804 0.000 0.927 303 Q HN 0.325 nan 8.270 nan 0.000 0.450 304 Q N -1.579 118.083 119.800 -0.230 0.000 2.134 304 Q HA -0.054 4.283 4.340 -0.004 0.000 0.195 304 Q C 1.434 177.424 176.000 -0.016 0.000 0.958 304 Q CA 1.140 56.892 55.803 -0.085 0.000 0.840 304 Q CB -0.061 28.652 28.738 -0.042 0.000 0.918 304 Q HN 0.695 nan 8.270 nan 0.000 0.467 305 Y N -1.366 118.920 120.300 -0.023 0.000 2.523 305 Y HA 0.369 4.917 4.550 -0.004 0.000 0.279 305 Y C -0.144 175.709 175.900 -0.078 0.000 1.139 305 Y CA -0.264 57.793 58.100 -0.071 0.000 1.296 305 Y CB -0.058 38.348 38.460 -0.090 0.000 1.045 305 Y HN -0.171 nan 8.280 nan 0.000 0.538 306 L N 3.685 124.841 121.223 -0.111 0.000 2.262 306 L HA 0.489 4.827 4.340 -0.004 0.000 0.288 306 L C -0.322 176.664 176.870 0.193 0.000 1.035 306 L CA -0.528 54.324 54.840 0.020 0.000 0.820 306 L CB 1.089 43.027 42.059 -0.201 0.000 1.204 306 L HN 0.084 nan 8.230 nan 0.000 0.424 307 R N 4.297 124.946 120.500 0.249 0.000 2.346 307 R HA 0.442 4.780 4.340 -0.004 0.000 0.311 307 R C -2.475 174.003 176.300 0.298 0.000 0.983 307 R CA -1.902 54.347 56.100 0.249 0.000 0.880 307 R CB 1.462 31.836 30.300 0.124 0.000 1.100 307 R HN 0.293 nan 8.270 nan 0.000 0.453 308 P HA 0.083 nan 4.420 nan 0.000 0.275 308 P C -0.579 176.681 177.300 -0.067 0.000 1.227 308 P CA -0.175 62.867 63.100 -0.096 0.000 0.781 308 P CB 1.018 32.682 31.700 -0.059 0.000 0.906 309 V N 2.067 121.905 119.914 -0.126 0.000 2.680 309 V HA 0.229 4.347 4.120 -0.004 0.000 0.309 309 V C 0.819 176.867 176.094 -0.077 0.000 1.052 309 V CA -0.892 61.370 62.300 -0.064 0.000 0.908 309 V CB 1.431 33.237 31.823 -0.029 0.000 1.001 309 V HN 0.552 nan 8.190 nan 0.000 0.431 316 Q N 1.845 121.650 119.800 0.009 0.000 2.280 316 Q HA 0.335 4.673 4.340 -0.004 0.000 0.202 316 Q C -1.001 175.017 176.000 0.031 0.000 0.903 316 Q CA 0.244 56.059 55.803 0.020 0.000 0.948 316 Q CB 0.121 28.870 28.738 0.019 0.000 1.058 316 Q HN 0.488 nan 8.270 nan 0.000 0.493 317 D N 0.899 121.312 120.400 0.021 0.000 2.505 317 D HA 0.192 4.829 4.640 -0.004 0.000 0.249 317 D C -0.997 175.313 176.300 0.016 0.000 1.082 317 D CA -0.390 53.629 54.000 0.031 0.000 0.839 317 D CB 1.809 42.614 40.800 0.008 0.000 1.317 317 D HN -0.075 nan 8.370 nan 0.000 0.497 318 D N 1.559 121.995 120.400 0.059 0.000 2.412 318 D HA 0.211 4.848 4.640 -0.004 0.000 0.224 318 D C -0.271 175.965 176.300 -0.106 0.000 1.093 318 D CA -0.117 53.857 54.000 -0.043 0.000 0.850 318 D CB 0.858 41.718 40.800 0.100 0.000 1.046 318 D HN 0.187 nan 8.370 nan 0.000 0.507 319 c N 3.037 121.483 118.600 -0.256 0.000 2.319 319 c HA 0.489 5.057 4.570 -0.004 0.000 0.335 319 c C -0.245 173.658 174.090 -0.311 0.000 1.274 319 c CA -0.678 55.561 56.329 -0.149 0.000 1.806 319 c CB -0.736 41.730 42.510 -0.072 0.000 2.329 319 c HN 0.490 nan 8.230 nan 0.000 0.524 320 Y N 0.976 121.395 120.300 0.198 0.000 2.499 320 Y HA 0.523 5.071 4.550 -0.004 0.000 0.347 320 Y C 0.153 176.188 175.900 0.225 0.000 0.987 320 Y CA -0.721 57.505 58.100 0.210 0.000 1.044 320 Y CB 1.312 39.921 38.460 0.248 0.000 1.245 320 Y HN 0.533 nan 8.280 nan 0.000 0.461 321 K N 2.742 123.322 120.400 0.300 0.000 2.244 321 K HA 0.369 4.687 4.320 -0.004 0.000 0.260 321 K C -1.414 175.238 176.600 0.086 0.000 0.951 321 K CA -0.706 55.676 56.287 0.159 0.000 0.826 321 K CB 0.853 33.406 32.500 0.088 0.000 1.108 321 K HN 0.620 nan 8.250 nan 0.000 0.433 322 F N 3.728 123.466 119.950 -0.352 0.000 2.502 322 F HA 0.267 4.791 4.527 -0.004 0.000 0.371 322 F C 0.149 175.897 175.800 -0.086 0.000 1.083 322 F CA -0.072 57.710 58.000 -0.363 0.000 1.174 322 F CB 0.793 39.266 39.000 -0.879 0.000 1.096 322 F HN 0.636 nan 8.300 nan 0.000 0.545 323 A N 7.827 130.387 122.820 -0.434 0.000 2.630 323 A HA 0.399 4.717 4.320 -0.004 0.000 0.290 323 A C 0.027 177.399 177.584 -0.353 0.000 1.267 323 A CA -0.327 51.550 52.037 -0.266 0.000 0.950 323 A CB -0.891 18.060 19.000 -0.082 0.000 1.144 323 A HN 0.633 nan 8.150 nan 0.000 0.527 324 I N 1.692 121.821 120.570 -0.735 0.000 2.354 324 I HA 0.399 4.567 4.170 -0.004 0.000 0.292 324 I C 0.239 176.346 176.117 -0.016 0.000 0.989 324 I CA -0.275 60.801 61.300 -0.372 0.000 1.188 324 I CB 1.888 39.632 38.000 -0.427 0.000 1.342 324 I HN 0.338 nan 8.210 nan 0.000 0.457 325 S N 4.592 120.282 115.700 -0.015 0.000 2.661 325 S HA 0.526 4.993 4.470 -0.004 0.000 0.285 325 S C -0.886 173.423 174.600 -0.486 0.000 1.138 325 S CA -1.020 57.019 58.200 -0.270 0.000 0.855 325 S CB 1.811 64.897 63.200 -0.190 0.000 1.136 325 S HN 0.636 nan 8.310 nan 0.000 0.484 326 Q N 0.378 119.663 119.800 -0.859 0.000 2.306 326 Q HA 0.722 5.059 4.340 -0.004 0.000 0.241 326 Q C -0.468 175.394 176.000 -0.230 0.000 0.948 326 Q CA -0.591 54.875 55.803 -0.562 0.000 0.886 326 Q CB 1.198 29.573 28.738 -0.605 0.000 1.227 326 Q HN 0.623 nan 8.270 nan 0.000 0.457 327 S N 0.169 115.801 115.700 -0.114 0.000 2.549 327 S HA 0.378 4.845 4.470 -0.004 0.000 0.280 327 S C -0.266 174.300 174.600 -0.057 0.000 1.109 327 S CA -0.211 57.943 58.200 -0.077 0.000 0.905 327 S CB 1.746 64.908 63.200 -0.064 0.000 1.081 327 S HN 0.768 nan 8.310 nan 0.000 0.477 328 S N 0.965 116.624 115.700 -0.067 0.000 2.539 328 S HA 0.145 4.613 4.470 -0.004 0.000 0.221 328 S C 0.744 175.264 174.600 -0.134 0.000 0.987 328 S CA 0.451 58.604 58.200 -0.078 0.000 0.929 328 S CB -0.148 63.020 63.200 -0.053 0.000 0.832 328 S HN 0.931 nan 8.310 nan 0.000 0.492 329 T N -1.718 112.757 114.554 -0.132 0.000 3.331 329 T HA 0.627 4.974 4.350 -0.004 0.000 0.282 329 T C 0.832 175.420 174.700 -0.187 0.000 1.010 329 T CA 0.056 62.057 62.100 -0.165 0.000 0.928 329 T CB -0.025 68.769 68.868 -0.123 0.000 1.154 329 T HN 1.247 nan 8.240 nan 0.000 0.516 330 G N 1.084 109.781 108.800 -0.172 0.000 2.685 330 G HA2 -0.051 3.906 3.960 -0.004 0.000 0.387 330 G HA3 -0.051 3.906 3.960 -0.004 0.000 0.387 330 G C -0.446 174.413 174.900 -0.068 0.000 1.324 330 G CA -0.641 44.384 45.100 -0.125 0.000 0.878 330 G HN 0.502 nan 8.290 nan 0.000 0.527 331 T N 0.065 114.603 114.554 -0.027 0.000 2.884 331 T HA 0.493 4.840 4.350 -0.004 0.000 0.298 331 T C 0.344 175.022 174.700 -0.037 0.000 0.998 331 T CA 0.142 62.237 62.100 -0.007 0.000 1.124 331 T CB 1.326 70.209 68.868 0.025 0.000 0.931 331 T HN 1.106 nan 8.240 nan 0.000 0.531 332 V N 5.147 125.046 119.914 -0.025 0.000 2.376 332 V HA 0.310 4.427 4.120 -0.004 0.000 0.287 332 V C -0.027 176.077 176.094 0.017 0.000 1.015 332 V CA -0.670 61.619 62.300 -0.018 0.000 0.834 332 V CB 1.272 33.079 31.823 -0.027 0.000 1.001 332 V HN 0.900 nan 8.190 nan 0.000 0.428 333 M N 4.721 124.347 119.600 0.043 0.000 2.725 333 M HA 0.392 4.869 4.480 -0.004 0.000 0.322 333 M C 0.966 177.327 176.300 0.102 0.000 1.393 333 M CA 0.206 55.550 55.300 0.073 0.000 1.452 333 M CB 0.425 33.080 32.600 0.092 0.000 1.242 333 M HN 0.783 nan 8.290 nan 0.000 0.487 334 G N 0.707 109.557 108.800 0.083 0.000 2.574 334 G HA2 0.537 4.495 3.960 -0.004 0.000 0.248 334 G HA3 0.537 4.495 3.960 -0.004 0.000 0.248 334 G C 0.910 175.873 174.900 0.105 0.000 1.422 334 G CA 0.012 45.166 45.100 0.090 0.000 1.051 334 G HN 0.645 nan 8.290 nan 0.000 0.560 335 A N -1.327 121.557 122.820 0.106 0.000 1.948 335 A HA -0.055 4.263 4.320 -0.004 0.000 0.220 335 A C 2.549 180.198 177.584 0.107 0.000 1.177 335 A CA 2.203 54.314 52.037 0.124 0.000 0.636 335 A CB -0.848 18.263 19.000 0.185 0.000 0.815 335 A HN 0.530 nan 8.150 nan 0.000 0.449 336 V N 0.322 120.291 119.914 0.091 0.000 2.324 336 V HA -0.298 3.820 4.120 -0.004 0.000 0.250 336 V C 2.424 178.576 176.094 0.097 0.000 1.060 336 V CA 2.023 64.372 62.300 0.082 0.000 1.042 336 V CB -0.603 31.259 31.823 0.065 0.000 0.650 336 V HN 0.543 nan 8.190 nan 0.000 0.450 337 I N -0.887 119.761 120.570 0.131 0.000 2.235 337 I HA -0.164 4.004 4.170 -0.004 0.000 0.241 337 I C 2.401 178.689 176.117 0.286 0.000 1.085 337 I CA 1.775 63.209 61.300 0.223 0.000 1.378 337 I CB -0.915 37.212 38.000 0.211 0.000 1.076 337 I HN 0.298 nan 8.210 nan 0.000 0.415 338 M N 0.002 119.735 119.600 0.223 0.000 2.279 338 M HA -0.180 4.297 4.480 -0.004 0.000 0.264 338 M C 1.705 178.055 176.300 0.083 0.000 1.062 338 M CA 1.373 56.798 55.300 0.208 0.000 1.099 338 M CB -0.442 32.232 32.600 0.123 0.000 1.394 338 M HN 0.207 nan 8.290 nan 0.000 0.426 339 E N -0.135 120.075 120.200 0.017 0.000 2.478 339 E HA -0.054 4.293 4.350 -0.004 0.000 0.198 339 E C 1.863 178.382 176.600 -0.135 0.000 1.046 339 E CA 0.406 56.784 56.400 -0.036 0.000 0.870 339 E CB -0.043 29.671 29.700 0.022 0.000 0.818 339 E HN 0.588 nan 8.360 nan 0.000 0.527 340 G N -0.041 108.533 108.800 -0.377 0.000 2.744 340 G HA2 0.067 4.024 3.960 -0.004 0.000 0.211 340 G HA3 0.067 4.024 3.960 -0.004 0.000 0.211 340 G C 0.196 174.447 174.900 -1.081 0.000 1.146 340 G CA -0.030 44.509 45.100 -0.935 0.000 0.787 340 G HN 0.011 nan 8.290 nan 0.000 0.534 341 F N -2.279 117.693 119.950 0.037 0.000 2.613 341 F HA 0.463 4.988 4.527 -0.004 0.000 0.314 341 F C -1.003 174.854 175.800 0.095 0.000 1.075 341 F CA -1.686 56.356 58.000 0.071 0.000 0.945 341 F CB 1.551 40.644 39.000 0.155 0.000 1.310 341 F HN -0.115 nan 8.300 nan 0.000 0.467 342 Y N 2.346 122.722 120.300 0.127 0.000 2.365 342 Y HA 0.617 5.165 4.550 -0.004 0.000 0.340 342 Y C -0.884 174.892 175.900 -0.207 0.000 1.016 342 Y CA -1.294 56.783 58.100 -0.038 0.000 1.196 342 Y CB 0.774 39.204 38.460 -0.049 0.000 1.167 342 Y HN 0.294 nan 8.280 nan 0.000 0.509 343 V N 7.441 127.051 119.914 -0.508 0.000 2.378 343 V HA 0.353 4.471 4.120 -0.004 0.000 0.288 343 V C -0.715 174.801 176.094 -0.964 0.000 1.016 343 V CA -1.027 60.769 62.300 -0.839 0.000 0.840 343 V CB 1.370 32.778 31.823 -0.691 0.000 0.994 343 V HN 0.535 nan 8.190 nan 0.000 0.431 344 V N 5.587 124.847 119.914 -1.090 0.000 2.350 344 V HA 0.416 4.533 4.120 -0.004 0.000 0.276 344 V C -0.395 175.181 176.094 -0.864 0.000 1.028 344 V CA -0.288 61.503 62.300 -0.849 0.000 0.860 344 V CB 1.016 32.442 31.823 -0.663 0.000 0.990 344 V HN 0.718 nan 8.190 nan 0.000 0.453 345 F N 2.935 122.356 119.950 -0.883 0.000 2.451 345 F HA 0.277 4.802 4.527 -0.004 0.000 0.356 345 F C 0.811 176.233 175.800 -0.630 0.000 1.178 345 F CA -0.409 57.008 58.000 -0.971 0.000 1.210 345 F CB 0.438 38.317 39.000 -1.868 0.000 1.504 345 F HN 0.433 nan 8.300 nan 0.000 0.598 346 D N 2.866 123.132 120.400 -0.225 0.000 2.558 346 D HA 0.110 4.748 4.640 -0.004 0.000 0.221 346 D C 1.401 177.712 176.300 0.019 0.000 1.143 346 D CA 0.044 53.987 54.000 -0.095 0.000 1.010 346 D CB 0.246 40.991 40.800 -0.091 0.000 1.068 346 D HN 0.423 nan 8.370 nan 0.000 0.511 347 R N 1.523 122.075 120.500 0.087 0.000 2.096 347 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 347 R C 2.129 178.540 176.300 0.184 0.000 1.127 347 R CA 1.407 57.652 56.100 0.242 0.000 0.968 347 R CB -0.076 30.410 30.300 0.311 0.000 0.861 347 R HN 0.358 nan 8.270 nan 0.000 0.440 348 A N 1.174 124.071 122.820 0.127 0.000 1.940 348 A HA -0.170 4.147 4.320 -0.004 0.000 0.219 348 A C 1.769 179.381 177.584 0.046 0.000 1.176 348 A CA 1.400 53.491 52.037 0.089 0.000 0.631 348 A CB -0.215 18.826 19.000 0.069 0.000 0.814 348 A HN 0.232 nan 8.150 nan 0.000 0.446 349 R N -1.649 118.858 120.500 0.013 0.000 2.468 349 R HA 0.199 4.537 4.340 -0.004 0.000 0.280 349 R C -0.046 176.253 176.300 -0.001 0.000 0.963 349 R CA 0.026 56.110 56.100 -0.027 0.000 1.083 349 R CB 0.162 30.395 30.300 -0.112 0.000 1.200 349 R HN 0.436 nan 8.270 nan 0.000 0.541 350 K N 2.092 122.527 120.400 0.058 0.000 3.278 350 K HA -0.230 4.087 4.320 -0.004 0.000 0.270 350 K C -1.124 175.533 176.600 0.095 0.000 0.955 350 K CA 0.899 57.243 56.287 0.096 0.000 0.723 350 K CB -0.657 31.881 32.500 0.063 0.000 1.382 350 K HN 0.463 nan 8.250 nan 0.000 0.461 351 R N -0.415 120.135 120.500 0.084 0.000 2.710 351 R HA 0.619 4.957 4.340 -0.004 0.000 0.270 351 R C -0.901 175.438 176.300 0.065 0.000 1.021 351 R CA -1.131 55.027 56.100 0.096 0.000 0.889 351 R CB 1.102 31.432 30.300 0.050 0.000 1.243 351 R HN 0.056 nan 8.270 nan 0.000 0.464 352 I N 1.118 121.724 120.570 0.059 0.000 2.436 352 I HA 0.476 4.644 4.170 -0.004 0.000 0.289 352 I C 0.101 176.066 176.117 -0.252 0.000 1.010 352 I CA -0.843 60.304 61.300 -0.255 0.000 1.098 352 I CB 2.335 40.078 38.000 -0.427 0.000 1.266 352 I HN 0.868 nan 8.210 nan 0.000 0.434 353 G N 5.156 113.565 108.800 -0.650 0.000 2.389 353 G HA2 0.724 4.682 3.960 -0.004 0.000 0.328 353 G HA3 0.724 4.682 3.960 -0.004 0.000 0.328 353 G C -1.308 172.979 174.900 -1.021 0.000 1.133 353 G CA -0.242 44.215 45.100 -1.072 0.000 0.891 353 G HN 0.324 nan 8.290 nan 0.000 0.485 354 F N 0.470 120.055 119.950 -0.609 0.000 2.529 354 F HA 0.724 5.249 4.527 -0.004 0.000 0.320 354 F C 0.419 176.021 175.800 -0.330 0.000 1.118 354 F CA -0.577 57.168 58.000 -0.425 0.000 0.915 354 F CB 2.699 41.470 39.000 -0.382 0.000 1.161 354 F HN 0.707 nan 8.300 nan 0.000 0.445 355 A N 1.566 124.377 122.820 -0.016 0.000 2.556 355 A HA 0.760 5.078 4.320 -0.004 0.000 0.294 355 A C -1.291 176.498 177.584 0.341 0.000 1.091 355 A CA -0.879 51.221 52.037 0.104 0.000 0.704 355 A CB 1.173 20.104 19.000 -0.117 0.000 1.300 355 A HN 0.464 nan 8.150 nan 0.000 0.406 356 V N 1.801 121.911 119.914 0.327 0.000 2.557 356 V HA 0.153 4.271 4.120 -0.004 0.000 0.301 356 V C 1.204 177.430 176.094 0.220 0.000 1.026 356 V CA 0.561 63.000 62.300 0.232 0.000 1.137 356 V CB 0.883 32.782 31.823 0.127 0.000 0.917 356 V HN 0.903 nan 8.190 nan 0.000 0.484 357 S N 4.383 120.163 115.700 0.132 0.000 2.531 357 S HA 0.359 4.827 4.470 -0.004 0.000 0.279 357 S C 1.340 176.085 174.600 0.242 0.000 1.305 357 S CA -0.168 58.143 58.200 0.185 0.000 1.058 357 S CB 1.179 64.453 63.200 0.124 0.000 0.899 357 S HN 0.997 nan 8.310 nan 0.000 0.493 358 A N 3.585 126.483 122.820 0.130 0.000 2.125 358 A HA -0.067 4.250 4.320 -0.004 0.000 0.219 358 A C 2.001 179.617 177.584 0.054 0.000 1.156 358 A CA 1.453 53.536 52.037 0.077 0.000 0.671 358 A CB -1.112 17.885 19.000 -0.005 0.000 0.794 358 A HN 1.249 nan 8.150 nan 0.000 0.459 359 c N -1.292 117.342 118.600 0.057 0.000 3.038 359 c HA 0.313 4.881 4.570 -0.004 0.000 0.279 359 c C 1.046 175.130 174.090 -0.009 0.000 1.276 359 c CA -0.145 56.186 56.329 0.003 0.000 1.697 359 c CB -1.725 40.783 42.510 -0.004 0.000 2.032 359 c HN 0.695 nan 8.230 nan 0.000 0.636 360 H N 1.103 120.169 119.070 -0.006 0.000 2.871 360 H HA 0.378 4.931 4.556 -0.004 0.000 0.355 360 H C -0.697 174.632 175.328 0.001 0.000 1.092 360 H CA 0.211 56.238 56.048 -0.035 0.000 1.420 360 H CB 0.680 30.381 29.762 -0.102 0.000 1.400 360 H HN 0.169 nan 8.280 nan 0.000 0.604 361 V N 6.743 126.576 119.914 -0.135 0.000 2.455 361 V HA 0.140 4.258 4.120 -0.004 0.000 0.273 361 V C 0.698 176.627 176.094 -0.275 0.000 1.045 361 V CA 0.128 62.261 62.300 -0.278 0.000 0.976 361 V CB -0.026 31.658 31.823 -0.231 0.000 0.993 361 V HN 1.008 nan 8.190 nan 0.000 0.475 362 H N 3.003 121.822 119.070 -0.418 0.000 3.161 362 H HA 0.737 5.291 4.556 -0.004 0.000 0.285 362 H C -1.319 173.813 175.328 -0.327 0.000 1.588 362 H CA -0.837 55.002 56.048 -0.348 0.000 1.218 362 H CB 1.818 31.432 29.762 -0.246 0.000 1.841 362 H HN 0.608 nan 8.280 nan 0.000 0.623 363 D N -1.653 118.694 120.400 -0.088 0.000 2.758 363 D HA 0.094 4.732 4.640 -0.004 0.000 0.279 363 D C 0.711 176.963 176.300 -0.080 0.000 1.111 363 D CA -0.520 53.395 54.000 -0.143 0.000 1.109 363 D CB 0.760 41.503 40.800 -0.094 0.000 1.428 363 D HN 0.710 nan 8.370 nan 0.000 0.586 364 E N -0.830 119.182 120.200 -0.314 0.000 2.511 364 E HA 0.014 4.362 4.350 -0.004 0.000 0.196 364 E C 0.374 176.683 176.600 -0.486 0.000 1.066 364 E CA 0.478 56.611 56.400 -0.447 0.000 0.871 364 E CB -0.406 28.915 29.700 -0.631 0.000 0.863 364 E HN 0.499 nan 8.360 nan 0.000 0.520 365 F N 0.559 120.543 119.950 0.057 0.000 2.637 365 F HA 0.379 4.903 4.527 -0.004 0.000 0.284 365 F C 1.170 176.999 175.800 0.048 0.000 1.105 365 F CA -0.501 57.530 58.000 0.052 0.000 1.356 365 F CB 0.658 39.692 39.000 0.058 0.000 1.096 365 F HN -0.237 nan 8.300 nan 0.000 0.616 366 R N -0.544 120.079 120.500 0.205 0.000 2.771 366 R HA 0.569 4.907 4.340 -0.004 0.000 0.274 366 R C -1.041 175.301 176.300 0.070 0.000 0.987 366 R CA -0.585 55.593 56.100 0.130 0.000 0.908 366 R CB 2.278 32.662 30.300 0.139 0.000 1.213 366 R HN -0.182 nan 8.270 nan 0.000 0.468 367 T N -0.048 114.518 114.554 0.021 0.000 2.903 367 T HA 0.629 4.977 4.350 -0.004 0.000 0.299 367 T C -0.740 173.956 174.700 -0.007 0.000 1.093 367 T CA -0.432 61.656 62.100 -0.019 0.000 1.002 367 T CB 1.544 70.313 68.868 -0.164 0.000 1.127 367 T HN 0.678 nan 8.240 nan 0.000 0.488 368 A N 1.941 124.700 122.820 -0.102 0.000 2.466 368 A HA 0.691 5.008 4.320 -0.004 0.000 0.238 368 A C 0.433 177.921 177.584 -0.161 0.000 1.074 368 A CA 0.186 52.032 52.037 -0.319 0.000 0.774 368 A CB -0.416 18.057 19.000 -0.878 0.000 1.015 368 A HN 1.459 nan 8.150 nan 0.000 0.498 369 A N 0.621 123.461 122.820 0.034 0.000 2.515 369 A HA 0.657 4.974 4.320 -0.004 0.000 0.298 369 A C -1.150 176.532 177.584 0.164 0.000 1.059 369 A CA -0.430 51.660 52.037 0.089 0.000 0.698 369 A CB 1.619 20.640 19.000 0.036 0.000 1.289 369 A HN 1.378 nan 8.150 nan 0.000 0.404 370 V N 1.797 121.774 119.914 0.104 0.000 2.482 370 V HA 0.553 4.670 4.120 -0.004 0.000 0.295 370 V C -0.509 175.535 176.094 -0.084 0.000 1.026 370 V CA -0.322 61.979 62.300 0.002 0.000 0.856 370 V CB 1.236 33.108 31.823 0.080 0.000 1.001 370 V HN 0.976 nan 8.190 nan 0.000 0.424 371 E N 2.291 122.347 120.200 -0.240 0.000 2.367 371 E HA 0.870 5.218 4.350 -0.004 0.000 0.273 371 E C -0.046 176.195 176.600 -0.598 0.000 0.903 371 E CA -0.660 55.572 56.400 -0.280 0.000 0.764 371 E CB 2.952 32.634 29.700 -0.029 0.000 1.252 371 E HN 0.915 nan 8.360 nan 0.000 0.446 372 G N 1.247 109.541 108.800 -0.844 0.000 2.340 372 G HA2 0.376 4.334 3.960 -0.004 0.000 0.299 372 G HA3 0.376 4.334 3.960 -0.004 0.000 0.299 372 G C -2.959 171.582 174.900 -0.598 0.000 1.291 372 G CA -0.763 43.651 45.100 -1.143 0.000 0.841 372 G HN 0.379 nan 8.290 nan 0.000 0.500 373 P HA 0.761 nan 4.420 nan 0.000 0.281 373 P C -1.346 175.619 177.300 -0.558 0.000 1.264 373 P CA -0.484 62.427 63.100 -0.315 0.000 0.824 373 P CB 1.134 32.908 31.700 0.124 0.000 1.092 374 F N -1.390 118.578 119.950 0.030 0.000 2.598 374 F HA 0.432 4.956 4.527 -0.004 0.000 0.327 374 F C 0.003 175.845 175.800 0.070 0.000 1.057 374 F CA -1.070 56.969 58.000 0.066 0.000 0.957 374 F CB 1.761 40.843 39.000 0.137 0.000 1.278 374 F HN -0.095 nan 8.300 nan 0.000 0.484 375 V N 1.230 121.293 119.914 0.248 0.000 2.350 375 V HA 0.501 4.619 4.120 -0.004 0.000 0.276 375 V C -0.596 175.562 176.094 0.107 0.000 1.028 375 V CA -0.358 62.027 62.300 0.143 0.000 0.860 375 V CB 1.181 33.062 31.823 0.097 0.000 0.990 375 V HN 0.792 nan 8.190 nan 0.000 0.453 376 T N 6.432 121.038 114.554 0.086 0.000 2.937 376 T HA 0.586 4.933 4.350 -0.004 0.000 0.297 376 T C -0.385 174.336 174.700 0.036 0.000 0.991 376 T CA -0.422 61.701 62.100 0.038 0.000 0.990 376 T CB 1.144 70.028 68.868 0.027 0.000 0.991 376 T HN 0.315 nan 8.240 nan 0.000 0.440 377 L N 2.170 123.403 121.223 0.018 0.000 2.399 377 L HA 0.461 4.798 4.340 -0.004 0.000 0.265 377 L C 0.322 177.200 176.870 0.013 0.000 1.089 377 L CA -0.756 54.095 54.840 0.018 0.000 0.802 377 L CB 0.422 42.488 42.059 0.011 0.000 1.180 377 L HN 0.670 nan 8.230 nan 0.000 0.454 378 D N 0.787 121.196 120.400 0.016 0.000 2.837 378 D HA -0.221 4.417 4.640 -0.004 0.000 0.230 378 D C 1.126 177.437 176.300 0.018 0.000 1.152 378 D CA 0.865 54.873 54.000 0.013 0.000 0.736 378 D CB -0.635 40.166 40.800 0.002 0.000 1.084 378 D HN 0.604 nan 8.370 nan 0.000 0.429 379 M N -0.356 119.262 119.600 0.029 0.000 2.358 379 M HA -0.135 4.343 4.480 -0.004 0.000 0.264 379 M C 1.809 178.135 176.300 0.043 0.000 1.064 379 M CA 1.135 56.458 55.300 0.038 0.000 1.093 379 M CB 0.015 32.645 32.600 0.049 0.000 1.401 379 M HN -0.056 nan 8.290 nan 0.000 0.440 380 E N 0.469 120.692 120.200 0.038 0.000 2.338 380 E HA -0.136 4.212 4.350 -0.004 0.000 0.197 380 E C 1.057 177.675 176.600 0.031 0.000 1.007 380 E CA 0.897 57.319 56.400 0.037 0.000 0.849 380 E CB -0.259 29.458 29.700 0.029 0.000 0.774 380 E HN 0.516 nan 8.360 nan 0.000 0.506 381 D N -0.285 120.130 120.400 0.024 0.000 2.289 381 D HA -0.051 4.586 4.640 -0.004 0.000 0.207 381 D C 1.678 177.995 176.300 0.029 0.000 0.966 381 D CA 0.311 54.321 54.000 0.016 0.000 0.868 381 D CB -0.264 40.538 40.800 0.003 0.000 0.943 381 D HN 0.168 nan 8.370 nan 0.000 0.514 382 c N 0.979 119.604 118.600 0.041 0.000 2.432 382 c HA 0.122 4.690 4.570 -0.004 0.000 0.280 382 c C 1.680 175.830 174.090 0.099 0.000 1.353 382 c CA -0.015 56.349 56.329 0.058 0.000 1.766 382 c CB -1.178 41.374 42.510 0.070 0.000 1.924 382 c HN 0.227 nan 8.230 nan 0.000 0.509 383 G N -1.032 107.829 108.800 0.102 0.000 2.406 383 G HA2 0.357 4.315 3.960 -0.004 0.000 0.251 383 G HA3 0.357 4.315 3.960 -0.004 0.000 0.251 383 G C -0.730 174.271 174.900 0.170 0.000 1.271 383 G CA -0.048 45.136 45.100 0.141 0.000 0.859 383 G HN 0.444 nan 8.290 nan 0.000 0.540 384 Y N 2.833 123.200 120.300 0.111 0.000 2.346 384 Y HA 0.273 4.822 4.550 -0.002 0.000 0.330 384 Y C 0.426 176.377 175.900 0.085 0.000 1.178 384 Y CA -0.426 57.748 58.100 0.124 0.000 1.331 384 Y CB 0.611 39.181 38.460 0.183 0.000 1.253 384 Y HN 0.486 nan 8.280 nan 0.000 0.529 445 G N 0.239 109.077 108.800 0.063 0.000 2.621 445 G HA2 0.198 4.155 3.960 -0.004 0.000 0.271 445 G HA3 0.198 4.155 3.960 -0.004 0.000 0.271 445 G C 1.077 176.030 174.900 0.088 0.000 1.236 445 G CA 0.021 45.179 45.100 0.096 0.000 0.958 445 G HN 0.585 nan 8.290 nan 0.000 0.512 446 S N -1.078 114.673 115.700 0.085 0.000 2.423 446 S HA -0.046 4.421 4.470 -0.004 0.000 0.231 446 S C 1.487 176.002 174.600 -0.142 0.000 1.014 446 S CA 0.932 59.099 58.200 -0.055 0.000 0.965 446 S CB -0.306 62.814 63.200 -0.134 0.000 0.785 446 S HN 0.354 nan 8.310 nan 0.000 0.495 447 F N 1.837 121.836 119.950 0.082 0.000 2.664 447 F HA 0.432 4.957 4.527 -0.004 0.000 0.301 447 F C 1.267 177.111 175.800 0.074 0.000 1.126 447 F CA -0.494 57.558 58.000 0.087 0.000 1.373 447 F CB -0.171 38.893 39.000 0.108 0.000 1.042 447 F HN 0.062 nan 8.300 nan 0.000 0.535 448 V N 0.000 120.014 119.914 0.167 0.000 2.409 448 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 448 V CA 0.000 62.370 62.300 0.117 0.000 1.235 448 V CB 0.000 31.865 31.823 0.069 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556