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 2p8h_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 XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.651 176.600 0.084 0.000 1.382 1 E CA 0.000 56.440 56.400 0.066 0.000 0.976 1 E CB 0.000 29.747 29.700 0.078 0.000 0.812 2 M N 1.141 120.784 119.600 0.072 0.000 2.509 2 M HA 0.197 4.675 4.480 -0.004 0.000 0.250 2 M C 0.312 176.644 176.300 0.053 0.000 1.132 2 M CA 0.198 55.548 55.300 0.083 0.000 1.080 2 M CB 1.052 33.706 32.600 0.090 0.000 1.408 2 M HN -0.152 nan 8.290 nan 0.000 0.484 3 V N 2.416 122.347 119.914 0.029 0.000 2.655 3 V HA -0.046 4.071 4.120 -0.004 0.000 0.300 3 V C 0.241 176.325 176.094 -0.015 0.000 1.044 3 V CA 0.348 62.651 62.300 0.005 0.000 1.095 3 V CB 0.492 32.309 31.823 -0.010 0.000 0.952 3 V HN 0.505 nan 8.190 nan 0.000 0.485 4 D N 2.832 123.220 120.400 -0.020 0.000 2.907 4 D HA -0.162 4.476 4.640 -0.004 0.000 0.226 4 D C 0.883 177.144 176.300 -0.066 0.000 1.141 4 D CA 1.215 55.191 54.000 -0.040 0.000 0.779 4 D CB -1.002 39.769 40.800 -0.050 0.000 1.095 4 D HN 0.926 nan 8.370 nan 0.000 0.430 5 N N 0.029 118.705 118.700 -0.039 0.000 2.336 5 N HA -0.006 4.731 4.740 -0.004 0.000 0.189 5 N C 0.399 175.891 175.510 -0.030 0.000 1.113 5 N CA 0.154 53.177 53.050 -0.044 0.000 0.858 5 N CB 0.213 38.731 38.487 0.051 0.000 0.970 5 N HN 0.346 nan 8.380 nan 0.000 0.471 6 L N 0.222 121.419 121.223 -0.043 0.000 2.334 6 L HA 0.571 4.909 4.340 -0.004 0.000 0.273 6 L C 0.259 177.038 176.870 -0.152 0.000 1.013 6 L CA -0.875 53.922 54.840 -0.073 0.000 0.816 6 L CB 1.596 43.658 42.059 0.005 0.000 1.278 6 L HN -0.068 nan 8.230 nan 0.000 0.431 7 R N 0.696 120.948 120.500 -0.413 0.000 2.836 7 R HA 0.801 5.139 4.340 -0.004 0.000 0.269 7 R C -0.790 175.071 176.300 -0.731 0.000 1.010 7 R CA -0.917 54.873 56.100 -0.517 0.000 0.930 7 R CB 2.282 32.268 30.300 -0.523 0.000 1.218 7 R HN 0.808 nan 8.270 nan 0.000 0.473 8 G N 0.903 109.471 108.800 -0.386 0.000 2.733 8 G HA2 0.429 4.387 3.960 -0.004 0.000 0.297 8 G HA3 0.429 4.387 3.960 -0.004 0.000 0.297 8 G C -1.294 173.585 174.900 -0.034 0.000 1.422 8 G CA -0.424 44.526 45.100 -0.249 0.000 0.942 8 G HN 0.075 nan 8.290 nan 0.000 0.510 9 K N 1.385 121.838 120.400 0.089 0.000 2.389 9 K HA 0.457 4.775 4.320 -0.004 0.000 0.261 9 K C 0.492 177.097 176.600 0.007 0.000 1.014 9 K CA -0.323 56.005 56.287 0.068 0.000 0.920 9 K CB 1.203 33.772 32.500 0.116 0.000 1.149 9 K HN 0.982 nan 8.250 nan 0.000 0.444 10 S N 2.281 117.969 115.700 -0.020 0.000 3.682 10 S HA -0.206 4.262 4.470 -0.004 0.000 0.354 10 S C 0.690 175.266 174.600 -0.040 0.000 1.034 10 S CA 1.303 59.485 58.200 -0.030 0.000 1.084 10 S CB -1.612 61.570 63.200 -0.030 0.000 0.903 10 S HN 1.132 nan 8.310 nan 0.000 0.470 11 G N 0.729 109.483 108.800 -0.076 0.000 2.356 11 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.296 11 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.296 11 G C 0.041 174.905 174.900 -0.060 0.000 1.022 11 G CA 0.754 45.793 45.100 -0.103 0.000 0.961 11 G HN 0.842 nan 8.290 nan 0.000 0.510 12 Q N -0.604 119.182 119.800 -0.024 0.000 2.186 12 Q HA 0.485 4.822 4.340 -0.004 0.000 0.241 12 Q C 0.867 176.998 176.000 0.218 0.000 0.849 12 Q CA 0.115 55.963 55.803 0.075 0.000 1.053 12 Q CB 1.067 29.842 28.738 0.061 0.000 1.146 12 Q HN 1.554 nan 8.270 nan 0.000 0.475 13 G N 0.605 109.424 108.800 0.031 0.000 2.764 13 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.678 13 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.678 13 G C -1.475 173.376 174.900 -0.082 0.000 1.341 13 G CA -1.090 44.011 45.100 0.002 0.000 0.836 13 G HN 0.136 nan 8.290 nan 0.000 0.632 14 Y N 1.384 121.665 120.300 -0.031 0.000 2.350 14 Y HA 0.594 5.142 4.550 -0.004 0.000 0.340 14 Y C 0.831 176.690 175.900 -0.068 0.000 1.006 14 Y CA -0.043 58.008 58.100 -0.083 0.000 1.166 14 Y CB 1.000 39.410 38.460 -0.084 0.000 1.168 14 Y HN 0.719 nan 8.280 nan 0.000 0.502 15 Y N 0.741 121.090 120.300 0.081 0.000 2.570 15 Y HA 0.825 5.373 4.550 -0.004 0.000 0.345 15 Y C -1.580 174.357 175.900 0.061 0.000 1.014 15 Y CA -1.815 56.307 58.100 0.037 0.000 1.063 15 Y CB 0.951 39.464 38.460 0.089 0.000 1.272 15 Y HN 0.364 nan 8.280 nan 0.000 0.477 16 V N 1.810 121.862 119.914 0.231 0.000 2.914 16 V HA 0.410 4.528 4.120 -0.004 0.000 0.314 16 V C -0.750 175.464 176.094 0.200 0.000 1.084 16 V CA -0.878 61.515 62.300 0.156 0.000 0.963 16 V CB 2.037 33.889 31.823 0.049 0.000 1.025 16 V HN 0.961 nan 8.190 nan 0.000 0.432 17 E N 5.277 125.595 120.200 0.196 0.000 2.338 17 E HA 0.437 4.785 4.350 -0.004 0.000 0.272 17 E C -0.868 175.771 176.600 0.065 0.000 1.029 17 E CA -0.024 56.471 56.400 0.158 0.000 0.872 17 E CB 1.190 31.006 29.700 0.193 0.000 1.015 17 E HN 0.542 nan 8.360 nan 0.000 0.417 18 M N 1.733 121.355 119.600 0.038 0.000 2.326 18 M HA 0.216 4.694 4.480 -0.004 0.000 0.292 18 M C -0.687 175.618 176.300 0.008 0.000 1.081 18 M CA -0.814 54.475 55.300 -0.018 0.000 0.919 18 M CB 2.392 34.951 32.600 -0.068 0.000 1.634 18 M HN 0.399 nan 8.290 nan 0.000 0.451 19 T N 0.765 115.317 114.554 -0.004 0.000 2.758 19 T HA 0.703 5.051 4.350 -0.004 0.000 0.285 19 T C -0.345 174.369 174.700 0.023 0.000 0.981 19 T CA -0.753 61.352 62.100 0.008 0.000 0.965 19 T CB 0.860 69.728 68.868 -0.001 0.000 0.927 19 T HN 0.594 nan 8.240 nan 0.000 0.448 20 V N 0.623 120.545 119.914 0.013 0.000 2.815 20 V HA 1.003 5.121 4.120 -0.004 0.000 0.314 20 V C 0.585 176.726 176.094 0.080 0.000 1.064 20 V CA 0.218 62.528 62.300 0.015 0.000 0.952 20 V CB 0.725 32.453 31.823 -0.158 0.000 1.020 20 V HN 1.801 nan 8.190 nan 0.000 0.439 21 G N 2.876 111.761 108.800 0.141 0.000 2.796 21 G HA2 0.247 4.205 3.960 -0.004 0.000 0.226 21 G HA3 0.247 4.205 3.960 -0.004 0.000 0.226 21 G C -0.200 174.776 174.900 0.126 0.000 1.381 21 G CA -0.045 45.173 45.100 0.197 0.000 0.867 21 G HN 2.652 nan 8.290 nan 0.000 0.552 22 S N -0.013 115.757 115.700 0.117 0.000 2.603 22 S HA 0.758 5.226 4.470 -0.004 0.000 0.274 22 S C -2.368 172.271 174.600 0.065 0.000 1.168 22 S CA -0.495 57.751 58.200 0.077 0.000 0.963 22 S CB 3.138 66.378 63.200 0.066 0.000 1.078 22 S HN 0.893 nan 8.310 nan 0.000 0.477 23 P HA 0.270 nan 4.420 nan 0.000 0.270 23 P C -2.764 174.563 177.300 0.046 0.000 1.227 23 P CA -1.095 62.027 63.100 0.037 0.000 0.788 23 P CB -1.198 30.515 31.700 0.023 0.000 0.926 24 P HA 0.087 nan 4.420 nan 0.000 0.264 24 P C -0.552 176.769 177.300 0.034 0.000 1.193 24 P CA 0.740 63.860 63.100 0.034 0.000 0.763 24 P CB 0.141 31.852 31.700 0.018 0.000 0.810 25 Q N 1.567 121.394 119.800 0.045 0.000 2.397 25 Q HA 0.269 4.607 4.340 -0.004 0.000 0.260 25 Q C -0.755 175.259 176.000 0.024 0.000 1.002 25 Q CA -0.355 55.473 55.803 0.043 0.000 0.716 25 Q CB 1.345 30.144 28.738 0.101 0.000 1.258 25 Q HN 0.347 nan 8.270 nan 0.000 0.477 26 T N 3.373 117.935 114.554 0.014 0.000 2.845 26 T HA 0.580 4.928 4.350 -0.004 0.000 0.288 26 T C -0.139 174.571 174.700 0.017 0.000 0.980 26 T CA -0.174 61.936 62.100 0.016 0.000 1.071 26 T CB 0.563 69.442 68.868 0.019 0.000 0.941 26 T HN 0.328 nan 8.240 nan 0.000 0.487 27 L N 2.795 124.035 121.223 0.028 0.000 2.376 27 L HA 0.482 4.820 4.340 -0.004 0.000 0.258 27 L C -0.062 176.846 176.870 0.062 0.000 1.013 27 L CA -1.089 53.771 54.840 0.033 0.000 0.822 27 L CB 2.146 44.221 42.059 0.025 0.000 1.388 27 L HN 0.562 nan 8.230 nan 0.000 0.413 28 N N 2.132 120.856 118.700 0.040 0.000 2.414 28 N HA 0.436 5.174 4.740 -0.004 0.000 0.256 28 N C -1.134 174.448 175.510 0.121 0.000 1.029 28 N CA -0.496 52.578 53.050 0.041 0.000 0.948 28 N CB 1.072 39.375 38.487 -0.306 0.000 1.102 28 N HN 0.236 nan 8.380 nan 0.000 0.496 29 I N 3.187 123.870 120.570 0.188 0.000 2.389 29 I HA 0.203 4.371 4.170 -0.004 0.000 0.288 29 I C -0.015 176.161 176.117 0.099 0.000 0.999 29 I CA -0.856 60.542 61.300 0.164 0.000 1.129 29 I CB 1.257 39.344 38.000 0.146 0.000 1.288 29 I HN 0.409 nan 8.210 nan 0.000 0.444 30 L N 7.874 129.040 121.223 -0.095 0.000 2.462 30 L HA 0.145 4.483 4.340 -0.004 0.000 0.272 30 L C -0.124 176.628 176.870 -0.197 0.000 1.166 30 L CA 0.340 54.969 54.840 -0.351 0.000 0.880 30 L CB 0.716 42.127 42.059 -1.080 0.000 1.142 30 L HN 0.332 nan 8.230 nan 0.000 0.473 31 V N 5.046 124.881 119.914 -0.132 0.000 2.427 31 V HA 0.224 4.342 4.120 -0.004 0.000 0.268 31 V C -0.274 175.742 176.094 -0.131 0.000 1.046 31 V CA -0.254 61.968 62.300 -0.130 0.000 0.970 31 V CB 0.886 32.643 31.823 -0.109 0.000 1.001 31 V HN 0.792 nan 8.190 nan 0.000 0.476 32 D N 3.223 123.552 120.400 -0.118 0.000 2.440 32 D HA 0.227 4.865 4.640 -0.004 0.000 0.252 32 D C 1.056 177.341 176.300 -0.024 0.000 1.180 32 D CA -0.189 53.775 54.000 -0.059 0.000 0.894 32 D CB 1.719 42.505 40.800 -0.023 0.000 1.111 32 D HN 0.583 nan 8.370 nan 0.000 0.544 33 T N -0.138 114.396 114.554 -0.034 0.000 3.160 33 T HA 0.134 4.482 4.350 -0.004 0.000 0.257 33 T C 1.533 176.377 174.700 0.239 0.000 1.147 33 T CA 0.344 62.467 62.100 0.038 0.000 1.064 33 T CB 0.161 68.921 68.868 -0.180 0.000 0.949 33 T HN 0.297 nan 8.240 nan 0.000 0.526 34 G N 0.843 109.751 108.800 0.181 0.000 3.189 34 G HA2 0.426 4.384 3.960 -0.004 0.000 0.225 34 G HA3 0.426 4.384 3.960 -0.004 0.000 0.225 34 G C 0.330 175.400 174.900 0.284 0.000 1.159 34 G CA 0.133 45.370 45.100 0.229 0.000 0.763 34 G HN 0.786 nan 8.290 nan 0.000 0.549 35 S N -2.048 113.793 115.700 0.236 0.000 2.656 35 S HA 0.623 5.091 4.470 -0.004 0.000 0.273 35 S C -0.098 174.591 174.600 0.149 0.000 1.168 35 S CA -0.284 58.049 58.200 0.222 0.000 0.817 35 S CB 1.731 65.138 63.200 0.345 0.000 1.146 35 S HN -0.069 nan 8.310 nan 0.000 0.475 36 S N 0.219 115.994 115.700 0.125 0.000 2.819 36 S HA 0.389 4.856 4.470 -0.004 0.000 0.249 36 S C -0.574 174.128 174.600 0.170 0.000 1.030 36 S CA -0.464 57.804 58.200 0.114 0.000 1.052 36 S CB -0.441 62.797 63.200 0.062 0.000 1.017 36 S HN 0.674 nan 8.310 nan 0.000 0.576 37 N N 1.275 120.112 118.700 0.227 0.000 2.399 37 N HA 0.467 5.205 4.740 -0.004 0.000 0.295 37 N C -1.318 174.417 175.510 0.375 0.000 1.048 37 N CA -0.471 52.757 53.050 0.296 0.000 0.886 37 N CB 1.175 39.860 38.487 0.330 0.000 1.185 37 N HN 0.294 nan 8.380 nan 0.000 0.487 38 F N 2.211 122.264 119.950 0.170 0.000 2.391 38 F HA 0.687 5.212 4.527 -0.004 0.000 0.359 38 F C -0.441 175.401 175.800 0.071 0.000 1.122 38 F CA -0.618 57.439 58.000 0.095 0.000 1.120 38 F CB 0.388 39.438 39.000 0.083 0.000 1.142 38 F HN 0.462 nan 8.300 nan 0.000 0.483 39 A N 5.760 128.441 122.820 -0.231 0.000 2.515 39 A HA 0.736 5.053 4.320 -0.004 0.000 0.298 39 A C -1.507 175.794 177.584 -0.472 0.000 1.059 39 A CA -0.534 51.212 52.037 -0.485 0.000 0.698 39 A CB 1.720 20.332 19.000 -0.646 0.000 1.289 39 A HN 1.011 nan 8.150 nan 0.000 0.404 40 V N -0.498 119.146 119.914 -0.450 0.000 2.789 40 V HA 0.913 5.031 4.120 -0.004 0.000 0.311 40 V C 0.409 176.469 176.094 -0.057 0.000 1.073 40 V CA -0.235 61.944 62.300 -0.202 0.000 0.921 40 V CB 1.226 32.881 31.823 -0.280 0.000 1.009 40 V HN 1.764 nan 8.190 nan 0.000 0.426 41 G N 1.893 110.758 108.800 0.108 0.000 2.353 41 G HA2 0.503 4.461 3.960 -0.004 0.000 0.239 41 G HA3 0.503 4.461 3.960 -0.004 0.000 0.239 41 G C 0.538 175.484 174.900 0.076 0.000 1.295 41 G CA 0.181 45.327 45.100 0.077 0.000 0.884 41 G HN 1.977 nan 8.290 nan 0.000 0.537 42 A N 1.302 124.125 122.820 0.004 0.000 2.624 42 A HA 0.782 5.100 4.320 -0.004 0.000 0.287 42 A C 0.668 178.112 177.584 -0.233 0.000 1.087 42 A CA 0.750 52.799 52.037 0.020 0.000 0.964 42 A CB 0.122 19.114 19.000 -0.012 0.000 1.231 42 A HN 1.895 nan 8.150 nan 0.000 0.551 43 A N 0.542 123.042 122.820 -0.533 0.000 2.594 43 A HA 0.776 5.094 4.320 -0.004 0.000 0.295 43 A C -3.246 173.750 177.584 -0.980 0.000 1.071 43 A CA -1.461 50.080 52.037 -0.826 0.000 0.685 43 A CB 0.956 19.745 19.000 -0.352 0.000 1.285 43 A HN 0.039 nan 8.150 nan 0.000 0.405 44 P HA 0.182 nan 4.420 nan 0.000 0.266 44 P C -1.001 176.179 177.300 -0.199 0.000 1.195 44 P CA 0.666 63.515 63.100 -0.418 0.000 0.768 44 P CB 0.426 32.010 31.700 -0.193 0.000 0.838 45 H N 2.818 121.742 119.070 -0.243 0.000 3.038 45 H HA 0.226 4.780 4.556 -0.003 0.000 0.362 45 H C -2.156 173.022 175.328 -0.250 0.000 1.167 45 H CA -1.636 54.259 56.048 -0.254 0.000 1.197 45 H CB 2.079 31.657 29.762 -0.306 0.000 1.840 45 H HN 0.056 nan 8.280 nan 0.000 0.540 46 P HA -0.102 nan 4.420 nan 0.000 0.217 46 P C 0.872 178.178 177.300 0.010 0.000 1.148 46 P CA 1.518 64.418 63.100 -0.333 0.000 0.834 46 P CB -0.023 31.306 31.700 -0.618 0.000 0.783 47 F N -2.310 117.706 119.950 0.110 0.000 2.727 47 F HA 0.181 4.706 4.527 -0.004 0.000 0.302 47 F C 0.912 176.505 175.800 -0.346 0.000 1.097 47 F CA -0.642 57.295 58.000 -0.105 0.000 1.330 47 F CB 0.228 39.200 39.000 -0.046 0.000 1.084 47 F HN -0.214 nan 8.300 nan 0.000 0.578 48 L N 0.694 121.830 121.223 -0.146 0.000 2.295 48 L HA 0.275 4.613 4.340 -0.004 0.000 0.285 48 L C 1.077 177.829 176.870 -0.196 0.000 1.035 48 L CA -0.625 54.044 54.840 -0.284 0.000 0.806 48 L CB 1.135 43.006 42.059 -0.314 0.000 1.214 48 L HN 0.113 nan 8.230 nan 0.000 0.426 49 H N 3.150 122.176 119.070 -0.072 0.000 2.415 49 H HA 0.108 4.662 4.556 -0.004 0.000 0.297 49 H C 0.309 175.608 175.328 -0.050 0.000 1.048 49 H CA 0.653 56.670 56.048 -0.050 0.000 1.365 49 H CB 0.491 30.211 29.762 -0.070 0.000 1.421 49 H HN 0.564 nan 8.280 nan 0.000 0.533 50 R N -0.658 119.876 120.500 0.056 0.000 2.781 50 R HA 0.453 4.791 4.340 -0.004 0.000 0.269 50 R C -1.656 174.648 176.300 0.008 0.000 1.025 50 R CA -0.985 55.081 56.100 -0.056 0.000 0.914 50 R CB 1.927 32.180 30.300 -0.078 0.000 1.236 50 R HN 0.022 nan 8.270 nan 0.000 0.465 51 Y N -2.472 117.808 120.300 -0.034 0.000 2.656 51 Y HA 0.435 4.983 4.550 -0.004 0.000 0.334 51 Y C -1.657 174.270 175.900 0.045 0.000 1.179 51 Y CA -1.757 56.328 58.100 -0.025 0.000 1.050 51 Y CB 0.526 38.945 38.460 -0.069 0.000 1.308 51 Y HN 0.606 nan 8.280 nan 0.000 0.456 52 Y N 2.847 123.215 120.300 0.113 0.000 2.544 52 Y HA 0.323 4.871 4.550 -0.004 0.000 0.330 52 Y C -0.485 175.457 175.900 0.071 0.000 1.136 52 Y CA -0.484 57.627 58.100 0.018 0.000 1.417 52 Y CB 0.819 39.254 38.460 -0.042 0.000 1.229 52 Y HN 0.704 nan 8.280 nan 0.000 0.532 53 Q N 7.226 126.955 119.800 -0.117 0.000 2.508 53 Q HA 0.287 4.625 4.340 -0.004 0.000 0.247 53 Q C 0.895 176.622 176.000 -0.456 0.000 1.047 53 Q CA -0.453 55.220 55.803 -0.217 0.000 0.783 53 Q CB 1.041 29.718 28.738 -0.103 0.000 1.172 53 Q HN 0.802 nan 8.270 nan 0.000 0.515 54 R N 1.126 121.156 120.500 -0.782 0.000 2.105 54 R HA -0.213 4.125 4.340 -0.004 0.000 0.239 54 R C 2.168 178.235 176.300 -0.389 0.000 1.135 54 R CA 1.587 57.159 56.100 -0.881 0.000 0.967 54 R CB 0.063 29.626 30.300 -1.229 0.000 0.861 54 R HN 0.606 nan 8.270 nan 0.000 0.442 55 Q N 1.154 120.809 119.800 -0.242 0.000 2.226 55 Q HA -0.156 4.182 4.340 -0.004 0.000 0.204 55 Q C 1.675 177.638 176.000 -0.061 0.000 0.975 55 Q CA 1.501 57.242 55.803 -0.103 0.000 0.866 55 Q CB -0.231 28.463 28.738 -0.072 0.000 0.915 55 Q HN 0.442 nan 8.270 nan 0.000 0.440 56 L N 1.062 122.238 121.223 -0.079 0.000 2.554 56 L HA 0.161 4.499 4.340 -0.004 0.000 0.226 56 L C 1.077 177.949 176.870 0.003 0.000 1.137 56 L CA 0.015 54.835 54.840 -0.033 0.000 0.863 56 L CB 0.153 42.189 42.059 -0.037 0.000 0.985 56 L HN 0.016 nan 8.230 nan 0.000 0.451 57 S N -0.391 115.315 115.700 0.011 0.000 2.420 57 S HA 0.155 4.623 4.470 -0.004 0.000 0.313 57 S C 1.262 175.932 174.600 0.116 0.000 1.079 57 S CA -0.394 57.860 58.200 0.090 0.000 1.104 57 S CB 1.139 64.441 63.200 0.169 0.000 0.969 57 S HN 0.325 nan 8.310 nan 0.000 0.471 58 S N 3.226 118.981 115.700 0.091 0.000 2.447 58 S HA -0.114 4.354 4.470 -0.004 0.000 0.233 58 S C 1.553 176.211 174.600 0.097 0.000 1.006 58 S CA 1.363 59.612 58.200 0.081 0.000 0.957 58 S CB -0.848 62.385 63.200 0.055 0.000 0.773 58 S HN 0.846 nan 8.310 nan 0.000 0.507 59 T N -2.493 112.133 114.554 0.119 0.000 3.107 59 T HA 0.194 4.542 4.350 -0.004 0.000 0.249 59 T C 0.307 175.093 174.700 0.143 0.000 1.096 59 T CA -0.511 61.655 62.100 0.110 0.000 1.012 59 T CB -0.724 68.204 68.868 0.100 0.000 0.977 59 T HN 0.420 nan 8.240 nan 0.000 0.527 60 Y N 3.256 123.602 120.300 0.078 0.000 2.526 60 Y HA 0.355 4.903 4.550 -0.004 0.000 0.330 60 Y C 0.192 176.130 175.900 0.063 0.000 1.156 60 Y CA -1.090 57.065 58.100 0.092 0.000 1.419 60 Y CB 0.348 38.847 38.460 0.066 0.000 1.250 60 Y HN 0.059 nan 8.280 nan 0.000 0.540 61 R N 4.923 124.961 120.500 -0.769 0.000 2.388 61 R HA 0.155 4.493 4.340 -0.004 0.000 0.314 61 R C -1.368 174.447 176.300 -0.808 0.000 0.959 61 R CA -1.007 54.750 56.100 -0.573 0.000 0.851 61 R CB 0.950 31.101 30.300 -0.247 0.000 1.168 61 R HN 0.644 nan 8.270 nan 0.000 0.472 62 D N 3.210 123.269 120.400 -0.567 0.000 2.383 62 D HA 0.018 4.656 4.640 -0.004 0.000 0.252 62 D C 0.659 176.894 176.300 -0.108 0.000 1.166 62 D CA 0.032 53.885 54.000 -0.245 0.000 0.879 62 D CB 1.060 41.867 40.800 0.011 0.000 1.164 62 D HN 0.485 nan 8.370 nan 0.000 0.462 63 L N 3.497 124.697 121.223 -0.038 0.000 2.592 63 L HA 0.195 4.532 4.340 -0.004 0.000 0.227 63 L C 0.842 177.727 176.870 0.025 0.000 1.127 63 L CA -0.131 54.708 54.840 -0.002 0.000 0.884 63 L CB -0.157 41.917 42.059 0.025 0.000 1.065 63 L HN 0.510 nan 8.230 nan 0.000 0.457 64 R N 0.936 121.460 120.500 0.040 0.000 3.264 64 R HA -0.195 4.143 4.340 -0.004 0.000 0.251 64 R C -0.158 176.171 176.300 0.048 0.000 0.971 64 R CA 0.626 56.752 56.100 0.045 0.000 0.658 64 R CB -1.505 28.812 30.300 0.029 0.000 1.095 64 R HN 0.245 nan 8.270 nan 0.000 0.443 65 K N -0.210 120.229 120.400 0.065 0.000 2.561 65 K HA 0.415 4.733 4.320 -0.004 0.000 0.254 65 K C -0.107 176.546 176.600 0.087 0.000 0.942 65 K CA -0.115 56.211 56.287 0.066 0.000 0.818 65 K CB 1.728 34.265 32.500 0.061 0.000 1.306 65 K HN 0.169 nan 8.250 nan 0.000 0.435 66 G N 1.209 110.059 108.800 0.083 0.000 2.537 66 G HA2 0.524 4.482 3.960 -0.004 0.000 0.273 66 G HA3 0.524 4.482 3.960 -0.004 0.000 0.273 66 G C -1.187 173.787 174.900 0.124 0.000 1.189 66 G CA -0.462 44.703 45.100 0.107 0.000 0.881 66 G HN 0.400 nan 8.290 nan 0.000 0.535 67 V N 0.552 120.570 119.914 0.173 0.000 2.851 67 V HA 0.670 4.788 4.120 -0.004 0.000 0.307 67 V C -2.085 174.111 176.094 0.171 0.000 1.129 67 V CA -0.952 61.450 62.300 0.169 0.000 0.932 67 V CB 1.781 33.737 31.823 0.222 0.000 1.024 67 V HN 0.818 nan 8.190 nan 0.000 0.426 68 Y N 5.160 125.373 120.300 -0.144 0.000 2.391 68 Y HA 0.797 5.344 4.550 -0.004 0.000 0.341 68 Y C -1.092 174.462 175.900 -0.577 0.000 0.965 68 Y CA -0.611 57.298 58.100 -0.318 0.000 1.067 68 Y CB 2.237 40.586 38.460 -0.185 0.000 1.199 68 Y HN 0.493 nan 8.280 nan 0.000 0.450 69 V N 8.633 127.672 119.914 -1.459 0.000 2.447 69 V HA 0.444 4.562 4.120 -0.004 0.000 0.292 69 V C -2.556 172.673 176.094 -1.442 0.000 1.021 69 V CA -1.579 59.890 62.300 -1.385 0.000 0.850 69 V CB 1.696 32.538 31.823 -1.636 0.000 1.005 69 V HN 0.646 nan 8.190 nan 0.000 0.426 70 P HA 0.543 nan 4.420 nan 0.000 0.298 70 P C -1.634 175.334 177.300 -0.553 0.000 1.314 70 P CA -0.401 62.351 63.100 -0.581 0.000 0.854 70 P CB 1.658 33.243 31.700 -0.191 0.000 1.019 71 Y N -0.463 119.761 120.300 -0.127 0.000 2.730 71 Y HA 0.302 4.850 4.550 -0.003 0.000 0.325 71 Y C 2.299 178.199 175.900 -0.000 0.000 1.132 71 Y CA -0.390 57.692 58.100 -0.029 0.000 1.206 71 Y CB 0.287 38.778 38.460 0.052 0.000 1.390 71 Y HN 0.182 nan 8.280 nan 0.000 0.555 72 T N -0.594 114.082 114.554 0.204 0.000 2.746 72 T HA -0.191 4.157 4.350 -0.004 0.000 0.267 72 T C 0.440 175.207 174.700 0.111 0.000 1.039 72 T CA 1.292 63.454 62.100 0.103 0.000 1.142 72 T CB -0.124 68.782 68.868 0.064 0.000 0.866 72 T HN 0.434 nan 8.240 nan 0.000 0.444 73 Q N 0.453 120.341 119.800 0.148 0.000 2.413 73 Q HA 0.470 4.808 4.340 -0.004 0.000 0.258 73 Q C -0.037 176.079 176.000 0.192 0.000 1.037 73 Q CA -0.206 55.674 55.803 0.128 0.000 0.764 73 Q CB 0.541 29.326 28.738 0.079 0.000 1.217 73 Q HN 0.481 nan 8.270 nan 0.000 0.490 74 G N 1.947 110.863 108.800 0.193 0.000 2.728 74 G HA2 0.209 4.167 3.960 -0.004 0.000 0.294 74 G HA3 0.209 4.167 3.960 -0.004 0.000 0.294 74 G C -1.097 173.953 174.900 0.249 0.000 1.342 74 G CA -0.471 44.775 45.100 0.244 0.000 0.866 74 G HN 1.298 nan 8.290 nan 0.000 0.534 75 A N -0.827 122.098 122.820 0.175 0.000 2.567 75 A HA 0.885 5.203 4.320 -0.004 0.000 0.291 75 A C -0.969 176.496 177.584 -0.198 0.000 1.048 75 A CA 0.358 52.303 52.037 -0.153 0.000 0.661 75 A CB 0.796 19.618 19.000 -0.297 0.000 1.288 75 A HN 2.492 nan 8.150 nan 0.000 0.424 76 W N -0.833 120.178 121.300 -0.482 0.000 3.137 76 W HA 0.797 5.455 4.660 -0.003 0.000 0.324 76 W C -0.734 175.577 176.519 -0.347 0.000 1.253 76 W CA -0.608 56.509 57.345 -0.381 0.000 1.183 76 W CB 1.381 30.531 29.460 -0.516 0.000 1.424 76 W HN 1.560 nan 8.180 nan 0.000 0.566 77 A N 1.131 124.181 122.820 0.384 0.000 2.374 77 A HA 0.991 5.309 4.320 -0.004 0.000 0.317 77 A C -0.355 177.498 177.584 0.448 0.000 1.094 77 A CA -0.016 52.261 52.037 0.401 0.000 0.765 77 A CB 1.650 20.848 19.000 0.330 0.000 1.268 77 A HN 1.400 nan 8.150 nan 0.000 0.438 78 G N 0.006 109.055 108.800 0.416 0.000 2.706 78 G HA2 0.620 4.578 3.960 -0.004 0.000 0.307 78 G HA3 0.620 4.578 3.960 -0.004 0.000 0.307 78 G C -1.652 173.367 174.900 0.198 0.000 1.307 78 G CA -0.599 44.648 45.100 0.245 0.000 0.790 78 G HN 0.685 nan 8.290 nan 0.000 0.503 79 E N -0.288 119.996 120.200 0.140 0.000 2.256 79 E HA 0.490 4.838 4.350 -0.004 0.000 0.268 79 E C -0.746 175.953 176.600 0.164 0.000 0.877 79 E CA -0.573 55.912 56.400 0.141 0.000 0.757 79 E CB 2.823 32.591 29.700 0.113 0.000 1.183 79 E HN 0.285 nan 8.360 nan 0.000 0.418 80 L N 1.856 123.178 121.223 0.165 0.000 2.418 80 L HA 0.724 5.062 4.340 -0.004 0.000 0.265 80 L C 0.675 177.654 176.870 0.181 0.000 1.143 80 L CA -0.060 54.881 54.840 0.168 0.000 0.809 80 L CB 1.010 43.150 42.059 0.135 0.000 1.124 80 L HN 0.742 nan 8.230 nan 0.000 0.456 81 G N 0.117 109.027 108.800 0.184 0.000 2.488 81 G HA2 0.559 4.517 3.960 -0.004 0.000 0.301 81 G HA3 0.559 4.517 3.960 -0.004 0.000 0.301 81 G C -1.330 173.621 174.900 0.085 0.000 1.339 81 G CA -0.081 45.061 45.100 0.071 0.000 0.803 81 G HN 0.592 nan 8.290 nan 0.000 0.482 82 T N -1.965 112.563 114.554 -0.042 0.000 2.906 82 T HA 0.779 5.127 4.350 -0.004 0.000 0.295 82 T C -1.552 173.211 174.700 0.105 0.000 1.061 82 T CA -0.636 61.504 62.100 0.068 0.000 1.000 82 T CB 2.964 71.849 68.868 0.028 0.000 1.103 82 T HN 0.679 nan 8.240 nan 0.000 0.486 83 D N 0.001 120.514 120.400 0.188 0.000 2.671 83 D HA 0.332 4.970 4.640 -0.004 0.000 0.273 83 D C -0.908 175.498 176.300 0.176 0.000 1.264 83 D CA -0.661 53.471 54.000 0.220 0.000 0.788 83 D CB 1.808 42.832 40.800 0.373 0.000 1.324 83 D HN 0.692 nan 8.370 nan 0.000 0.424 84 L N 0.856 122.169 121.223 0.150 0.000 2.380 84 L HA 0.486 4.823 4.340 -0.004 0.000 0.273 84 L C -0.147 176.803 176.870 0.133 0.000 1.138 84 L CA -0.411 54.499 54.840 0.117 0.000 0.832 84 L CB 0.916 43.027 42.059 0.087 0.000 1.124 84 L HN 0.067 nan 8.230 nan 0.000 0.454 85 V N 2.059 122.058 119.914 0.141 0.000 2.760 85 V HA 0.555 4.673 4.120 -0.004 0.000 0.309 85 V C -0.412 175.755 176.094 0.122 0.000 1.077 85 V CA -0.431 61.961 62.300 0.153 0.000 0.910 85 V CB 2.153 34.135 31.823 0.265 0.000 1.008 85 V HN 0.852 nan 8.190 nan 0.000 0.424 86 S N 3.818 119.555 115.700 0.062 0.000 2.588 86 S HA 0.743 5.211 4.470 -0.004 0.000 0.275 86 S C -0.920 173.676 174.600 -0.008 0.000 1.130 86 S CA -0.593 57.629 58.200 0.037 0.000 0.855 86 S CB 2.068 65.274 63.200 0.011 0.000 1.116 86 S HN 0.562 nan 8.310 nan 0.000 0.472 87 I N 2.630 123.192 120.570 -0.012 0.000 2.437 87 I HA 0.288 4.455 4.170 -0.004 0.000 0.279 87 I C -2.018 174.059 176.117 -0.067 0.000 1.028 87 I CA -2.287 58.989 61.300 -0.039 0.000 1.142 87 I CB 1.823 39.810 38.000 -0.022 0.000 1.266 87 I HN 0.387 nan 8.210 nan 0.000 0.461 88 P HA -0.206 nan 4.420 nan 0.000 0.217 88 P C 0.724 177.775 177.300 -0.415 0.000 1.158 88 P CA 1.664 64.569 63.100 -0.325 0.000 0.887 88 P CB 0.040 31.450 31.700 -0.483 0.000 0.792 89 H N -1.867 117.216 119.070 0.021 0.000 2.503 89 H HA 0.462 5.016 4.556 -0.004 0.000 0.296 89 H C 1.152 176.496 175.328 0.027 0.000 1.097 89 H CA 0.192 56.254 56.048 0.023 0.000 1.055 89 H CB -0.040 29.736 29.762 0.023 0.000 1.580 89 H HN 0.133 nan 8.280 nan 0.000 0.546 90 G N 1.270 110.112 108.800 0.069 0.000 3.211 90 G HA2 0.285 4.243 3.960 -0.004 0.000 0.167 90 G HA3 0.285 4.243 3.960 -0.004 0.000 0.167 90 G C -2.393 172.538 174.900 0.052 0.000 1.212 90 G CA -1.179 43.963 45.100 0.070 0.000 0.928 90 G HN -0.057 nan 8.290 nan 0.000 0.607 91 P HA 0.090 nan 4.420 nan 0.000 0.272 91 P C -0.838 176.467 177.300 0.009 0.000 1.223 91 P CA -0.152 62.966 63.100 0.030 0.000 0.784 91 P CB 0.896 32.607 31.700 0.019 0.000 0.923 92 N N 1.950 120.652 118.700 0.002 0.000 3.245 92 N HA 0.251 4.989 4.740 -0.004 0.000 0.296 92 N C -0.538 174.957 175.510 -0.024 0.000 1.254 92 N CA -0.278 52.766 53.050 -0.010 0.000 1.190 92 N CB -0.907 37.577 38.487 -0.006 0.000 1.460 92 N HN 0.241 nan 8.380 nan 0.000 0.538 93 V N -1.842 118.056 119.914 -0.026 0.000 3.232 93 V HA 0.736 4.854 4.120 -0.004 0.000 0.303 93 V C -0.441 175.637 176.094 -0.026 0.000 1.311 93 V CA -0.818 61.456 62.300 -0.042 0.000 1.061 93 V CB 1.858 33.640 31.823 -0.068 0.000 1.085 93 V HN 0.100 nan 8.190 nan 0.000 0.447 94 T N 1.570 116.105 114.554 -0.031 0.000 2.921 94 T HA 0.762 5.110 4.350 -0.004 0.000 0.297 94 T C -0.585 174.101 174.700 -0.023 0.000 1.013 94 T CA -0.178 61.918 62.100 -0.007 0.000 0.990 94 T CB 1.418 70.286 68.868 0.000 0.000 1.023 94 T HN 1.730 nan 8.240 nan 0.000 0.447 95 V N 1.120 121.029 119.914 -0.009 0.000 3.102 95 V HA 0.786 4.904 4.120 -0.004 0.000 0.312 95 V C -0.552 175.551 176.094 0.015 0.000 1.135 95 V CA -1.583 60.693 62.300 -0.041 0.000 1.022 95 V CB 2.101 33.834 31.823 -0.151 0.000 1.056 95 V HN 0.846 nan 8.190 nan 0.000 0.436 96 R N 1.659 122.162 120.500 0.004 0.000 2.207 96 R HA 0.810 5.148 4.340 -0.004 0.000 0.334 96 R C -0.350 175.981 176.300 0.052 0.000 1.013 96 R CA 0.289 56.417 56.100 0.047 0.000 0.858 96 R CB 0.910 31.228 30.300 0.030 0.000 1.094 96 R HN 1.284 nan 8.270 nan 0.000 0.457 97 A N 3.925 126.825 122.820 0.134 0.000 2.430 97 A HA 0.466 4.784 4.320 -0.004 0.000 0.300 97 A C -0.969 176.756 177.584 0.236 0.000 1.124 97 A CA -1.076 51.068 52.037 0.178 0.000 0.766 97 A CB 1.241 20.425 19.000 0.306 0.000 1.328 97 A HN 0.775 nan 8.150 nan 0.000 0.424 98 N N 0.169 119.011 118.700 0.237 0.000 2.518 98 N HA 0.440 5.178 4.740 -0.004 0.000 0.266 98 N C -0.896 174.796 175.510 0.303 0.000 1.196 98 N CA 0.607 53.792 53.050 0.225 0.000 0.947 98 N CB 0.648 39.249 38.487 0.191 0.000 1.098 98 N HN 0.509 nan 8.380 nan 0.000 0.450 99 I N 0.561 121.255 120.570 0.206 0.000 2.607 99 I HA 0.325 4.493 4.170 -0.004 0.000 0.290 99 I C -0.546 175.603 176.117 0.053 0.000 1.129 99 I CA -1.011 60.320 61.300 0.051 0.000 1.042 99 I CB 2.029 40.020 38.000 -0.015 0.000 1.242 99 I HN 0.356 nan 8.210 nan 0.000 0.421 100 A N 4.673 127.453 122.820 -0.067 0.000 2.252 100 A HA 0.801 5.118 4.320 -0.004 0.000 0.309 100 A C 0.143 177.629 177.584 -0.164 0.000 1.285 100 A CA -0.468 51.550 52.037 -0.032 0.000 0.900 100 A CB 0.739 19.761 19.000 0.036 0.000 1.157 100 A HN 0.813 nan 8.150 nan 0.000 0.536 101 A N 3.955 126.761 122.820 -0.023 0.000 2.350 101 A HA 0.531 4.849 4.320 -0.004 0.000 0.293 101 A C 0.099 177.613 177.584 -0.116 0.000 1.231 101 A CA -0.291 51.732 52.037 -0.024 0.000 0.883 101 A CB -0.431 18.580 19.000 0.019 0.000 1.133 101 A HN 0.764 nan 8.150 nan 0.000 0.533 102 I N 3.733 124.166 120.570 -0.230 0.000 2.436 102 I HA 0.049 4.217 4.170 -0.004 0.000 0.289 102 I C 1.524 177.617 176.117 -0.041 0.000 1.083 102 I CA 0.271 61.432 61.300 -0.230 0.000 1.372 102 I CB 0.905 38.686 38.000 -0.364 0.000 1.408 102 I HN 0.851 nan 8.210 nan 0.000 0.516 103 T N 0.975 115.541 114.554 0.021 0.000 3.015 103 T HA 0.251 4.599 4.350 -0.004 0.000 0.250 103 T C 0.472 175.212 174.700 0.067 0.000 1.057 103 T CA 0.019 62.130 62.100 0.020 0.000 1.066 103 T CB 0.385 69.266 68.868 0.021 0.000 0.959 103 T HN 0.472 nan 8.240 nan 0.000 0.488 104 E N 0.533 120.813 120.200 0.134 0.000 2.372 104 E HA 0.647 4.995 4.350 -0.004 0.000 0.279 104 E C -1.431 175.303 176.600 0.223 0.000 0.946 104 E CA -0.459 56.040 56.400 0.166 0.000 0.769 104 E CB 2.486 32.270 29.700 0.139 0.000 1.230 104 E HN 0.376 nan 8.360 nan 0.000 0.442 105 S N 1.025 116.871 115.700 0.243 0.000 2.588 105 S HA 0.699 5.167 4.470 -0.004 0.000 0.269 105 S C -1.762 172.981 174.600 0.237 0.000 1.157 105 S CA -1.072 57.273 58.200 0.242 0.000 0.824 105 S CB 1.803 65.147 63.200 0.240 0.000 1.126 105 S HN 0.370 nan 8.310 nan 0.000 0.464 106 D N 0.342 120.870 120.400 0.212 0.000 2.686 106 D HA 0.427 5.065 4.640 -0.004 0.000 0.249 106 D C -0.788 175.642 176.300 0.218 0.000 1.260 106 D CA -0.430 53.688 54.000 0.197 0.000 0.910 106 D CB 0.820 41.712 40.800 0.152 0.000 1.323 106 D HN 0.716 nan 8.370 nan 0.000 0.561 107 K N 2.261 122.799 120.400 0.230 0.000 3.035 107 K HA -0.258 4.059 4.320 -0.004 0.000 0.262 107 K C 0.008 176.748 176.600 0.233 0.000 1.024 107 K CA 0.604 57.024 56.287 0.220 0.000 0.748 107 K CB -1.332 31.269 32.500 0.168 0.000 1.247 107 K HN 0.455 nan 8.250 nan 0.000 0.482 108 F N 0.203 120.187 119.950 0.057 0.000 2.387 108 F HA 0.269 4.794 4.527 -0.004 0.000 0.278 108 F C 0.715 176.471 175.800 -0.073 0.000 1.010 108 F CA -0.019 57.947 58.000 -0.055 0.000 1.236 108 F CB 0.251 39.134 39.000 -0.196 0.000 1.137 108 F HN -0.050 nan 8.300 nan 0.000 0.604 109 F N 2.008 121.926 119.950 -0.053 0.000 2.506 109 F HA 0.231 4.757 4.527 -0.003 0.000 0.351 109 F C 0.080 175.734 175.800 -0.243 0.000 1.136 109 F CA 0.055 57.804 58.000 -0.418 0.000 1.298 109 F CB 0.196 38.950 39.000 -0.411 0.000 1.145 109 F HN -0.230 nan 8.300 nan 0.000 0.593 110 I N 2.523 122.852 120.570 -0.402 0.000 2.389 110 I HA 0.130 4.297 4.170 -0.004 0.000 0.288 110 I C 0.013 175.779 176.117 -0.585 0.000 0.999 110 I CA -0.631 60.443 61.300 -0.377 0.000 1.129 110 I CB 1.354 39.183 38.000 -0.285 0.000 1.288 110 I HN 0.598 nan 8.210 nan 0.000 0.444 111 N N 4.602 122.703 118.700 -0.998 0.000 2.359 111 N HA -0.018 4.720 4.740 -0.004 0.000 0.261 111 N C 1.120 176.311 175.510 -0.531 0.000 1.267 111 N CA 1.135 53.504 53.050 -1.135 0.000 0.864 111 N CB 0.472 38.116 38.487 -1.404 0.000 1.063 111 N HN 1.003 nan 8.380 nan 0.000 0.474 112 G N 1.718 110.294 108.800 -0.375 0.000 2.168 112 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.263 112 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.263 112 G C 0.871 175.673 174.900 -0.164 0.000 0.977 112 G CA 0.723 45.703 45.100 -0.201 0.000 0.659 112 G HN 0.769 nan 8.290 nan 0.000 0.533 113 S N -0.323 115.209 115.700 -0.281 0.000 2.461 113 S HA 0.058 4.526 4.470 -0.004 0.000 0.228 113 S C 1.409 175.930 174.600 -0.132 0.000 1.005 113 S CA 1.250 59.320 58.200 -0.217 0.000 0.942 113 S CB -0.142 62.748 63.200 -0.515 0.000 0.776 113 S HN 1.498 nan 8.310 nan 0.000 0.514 114 N N 0.392 118.955 118.700 -0.227 0.000 2.936 114 N HA -0.122 4.616 4.740 -0.004 0.000 0.236 114 N C -0.351 174.907 175.510 -0.419 0.000 0.930 114 N CA 1.549 54.481 53.050 -0.196 0.000 0.966 114 N CB -1.828 36.611 38.487 -0.081 0.000 1.090 114 N HN 0.886 nan 8.380 nan 0.000 0.592 115 W N -0.108 120.964 121.300 -0.379 0.000 2.512 115 W HA 0.668 5.326 4.660 -0.003 0.000 0.335 115 W C 0.146 176.594 176.519 -0.119 0.000 1.088 115 W CA -0.573 56.558 57.345 -0.356 0.000 1.236 115 W CB 0.442 29.775 29.460 -0.211 0.000 1.307 115 W HN 0.007 nan 8.180 nan 0.000 0.567 116 E N 1.326 121.673 120.200 0.245 0.000 2.630 116 E HA 0.364 4.712 4.350 -0.004 0.000 0.218 116 E C 0.538 177.387 176.600 0.416 0.000 0.977 116 E CA -0.075 56.420 56.400 0.158 0.000 1.038 116 E CB 1.354 31.051 29.700 -0.005 0.000 1.051 116 E HN 0.648 nan 8.360 nan 0.000 0.487 117 G N 0.346 109.490 108.800 0.573 0.000 2.548 117 G HA2 0.603 4.561 3.960 -0.004 0.000 0.301 117 G HA3 0.603 4.561 3.960 -0.004 0.000 0.301 117 G C -1.867 173.221 174.900 0.312 0.000 1.349 117 G CA -0.687 44.657 45.100 0.408 0.000 0.792 117 G HN 0.065 nan 8.290 nan 0.000 0.481 118 I N -0.434 120.264 120.570 0.214 0.000 2.656 118 I HA 0.639 4.807 4.170 -0.004 0.000 0.292 118 I C -1.715 174.546 176.117 0.241 0.000 1.144 118 I CA -1.164 60.221 61.300 0.141 0.000 1.038 118 I CB 2.139 40.284 38.000 0.241 0.000 1.244 118 I HN 0.491 nan 8.210 nan 0.000 0.420 119 L N 7.804 129.102 121.223 0.126 0.000 2.283 119 L HA 0.636 4.974 4.340 -0.004 0.000 0.281 119 L C 0.057 176.956 176.870 0.049 0.000 1.033 119 L CA -0.043 54.849 54.840 0.086 0.000 0.848 119 L CB 0.948 42.908 42.059 -0.165 0.000 1.226 119 L HN 0.639 nan 8.230 nan 0.000 0.429 120 G N 5.272 114.165 108.800 0.154 0.000 2.372 120 G HA2 0.327 4.285 3.960 -0.004 0.000 0.286 120 G HA3 0.327 4.285 3.960 -0.004 0.000 0.286 120 G C 0.522 175.461 174.900 0.066 0.000 1.153 120 G CA -0.355 44.826 45.100 0.135 0.000 0.985 120 G HN 0.751 nan 8.290 nan 0.000 0.429 121 L N 1.958 123.173 121.223 -0.014 0.000 2.592 121 L HA 0.231 4.569 4.340 -0.004 0.000 0.227 121 L C 1.959 178.846 176.870 0.027 0.000 1.127 121 L CA -0.115 54.666 54.840 -0.100 0.000 0.884 121 L CB -0.079 41.727 42.059 -0.421 0.000 1.065 121 L HN 0.585 nan 8.230 nan 0.000 0.457 122 A N -0.851 121.992 122.820 0.039 0.000 2.251 122 A HA 0.356 4.673 4.320 -0.004 0.000 0.278 122 A C -0.585 176.820 177.584 -0.298 0.000 1.206 122 A CA -0.190 51.724 52.037 -0.204 0.000 0.822 122 A CB 0.013 18.976 19.000 -0.061 0.000 1.187 122 A HN 0.094 nan 8.150 nan 0.000 0.504 123 Y N -1.489 118.725 120.300 -0.145 0.000 2.298 123 Y HA 0.388 4.936 4.550 -0.003 0.000 0.329 123 Y C 1.723 177.613 175.900 -0.015 0.000 1.293 123 Y CA 0.297 58.367 58.100 -0.051 0.000 1.388 123 Y CB 0.629 39.055 38.460 -0.058 0.000 1.309 123 Y HN 0.674 nan 8.280 nan 0.000 0.544 124 A N 0.451 123.392 122.820 0.203 0.000 1.986 124 A HA -0.246 4.072 4.320 -0.004 0.000 0.220 124 A C 2.012 179.646 177.584 0.083 0.000 1.171 124 A CA 1.981 54.090 52.037 0.120 0.000 0.640 124 A CB -0.781 18.285 19.000 0.111 0.000 0.811 124 A HN 0.957 nan 8.150 nan 0.000 0.451 125 E N -0.000 120.254 120.200 0.091 0.000 2.171 125 E HA -0.206 4.142 4.350 -0.004 0.000 0.197 125 E C 1.594 178.218 176.600 0.039 0.000 0.997 125 E CA 1.607 58.044 56.400 0.063 0.000 0.810 125 E CB -0.254 29.495 29.700 0.082 0.000 0.738 125 E HN 0.862 nan 8.360 nan 0.000 0.467 126 I N -2.566 117.997 120.570 -0.011 0.000 3.875 126 I HA 0.345 4.513 4.170 -0.004 0.000 0.329 126 I C 0.635 176.728 176.117 -0.041 0.000 1.295 126 I CA -0.504 60.745 61.300 -0.085 0.000 1.129 126 I CB 0.265 38.065 38.000 -0.334 0.000 1.008 126 I HN -0.121 nan 8.210 nan 0.000 0.413 127 A N 2.150 124.973 122.820 0.005 0.000 2.386 127 A HA 0.566 4.884 4.320 -0.004 0.000 0.248 127 A C 0.147 177.737 177.584 0.010 0.000 1.082 127 A CA -0.290 51.762 52.037 0.026 0.000 0.789 127 A CB 0.397 19.435 19.000 0.064 0.000 1.025 127 A HN 0.378 nan 8.150 nan 0.000 0.490 128 R N 1.375 121.877 120.500 0.003 0.000 2.589 128 R HA 0.351 4.689 4.340 -0.004 0.000 0.293 128 R C -2.367 173.954 176.300 0.035 0.000 0.963 128 R CA -1.949 54.143 56.100 -0.013 0.000 0.905 128 R CB 0.876 31.119 30.300 -0.094 0.000 1.144 128 R HN 0.395 nan 8.270 nan 0.000 0.459 129 P HA -0.130 nan 4.420 nan 0.000 0.218 129 P C -0.474 176.838 177.300 0.019 0.000 1.149 129 P CA 1.433 64.548 63.100 0.025 0.000 0.817 129 P CB 0.335 32.056 31.700 0.036 0.000 0.785 130 D N -3.709 116.708 120.400 0.028 0.000 2.768 130 D HA 0.044 4.682 4.640 -0.004 0.000 0.327 130 D C -0.346 175.975 176.300 0.034 0.000 1.302 130 D CA -0.660 53.355 54.000 0.025 0.000 0.897 130 D CB -0.502 40.311 40.800 0.022 0.000 1.420 130 D HN -0.209 nan 8.370 nan 0.000 0.494 131 D N -1.054 119.365 120.400 0.032 0.000 2.392 131 D HA -0.093 4.545 4.640 -0.004 0.000 0.228 131 D C 1.181 177.507 176.300 0.043 0.000 1.003 131 D CA 1.033 55.057 54.000 0.039 0.000 0.917 131 D CB -0.369 40.450 40.800 0.033 0.000 0.890 131 D HN 0.278 nan 8.370 nan 0.000 0.532 132 S N -0.762 114.962 115.700 0.039 0.000 2.528 132 S HA 0.015 4.482 4.470 -0.004 0.000 0.219 132 S C 0.801 175.431 174.600 0.050 0.000 0.985 132 S CA -0.599 57.624 58.200 0.039 0.000 0.914 132 S CB -0.394 62.825 63.200 0.031 0.000 0.776 132 S HN 0.226 nan 8.310 nan 0.000 0.526 133 L N 3.443 124.702 121.223 0.061 0.000 2.334 133 L HA 0.370 4.708 4.340 -0.004 0.000 0.286 133 L C 0.205 177.129 176.870 0.090 0.000 1.108 133 L CA -0.265 54.622 54.840 0.078 0.000 0.875 133 L CB -0.041 42.072 42.059 0.091 0.000 1.246 133 L HN 0.283 nan 8.230 nan 0.000 0.439 134 E N 6.165 126.414 120.200 0.081 0.000 2.558 134 E HA 0.035 4.383 4.350 -0.004 0.000 0.255 134 E C -2.136 174.530 176.600 0.109 0.000 0.968 134 E CA -1.213 55.236 56.400 0.081 0.000 0.939 134 E CB 0.544 30.276 29.700 0.054 0.000 0.921 134 E HN 0.433 nan 8.360 nan 0.000 0.477 135 P HA -0.018 nan 4.420 nan 0.000 0.274 135 P C -0.063 177.330 177.300 0.154 0.000 1.237 135 P CA -0.245 62.952 63.100 0.161 0.000 0.793 135 P CB 0.376 32.161 31.700 0.142 0.000 0.977 136 F N 1.348 121.337 119.950 0.065 0.000 2.120 136 F HA -0.233 4.292 4.527 -0.004 0.000 0.300 136 F C 1.915 177.698 175.800 -0.028 0.000 1.095 136 F CA 1.590 59.574 58.000 -0.026 0.000 1.249 136 F CB -0.615 38.266 39.000 -0.197 0.000 0.995 136 F HN 0.201 nan 8.300 nan 0.000 0.480 137 F N 1.168 121.059 119.950 -0.098 0.000 2.234 137 F HA -0.127 4.398 4.527 -0.004 0.000 0.299 137 F C 1.987 177.691 175.800 -0.161 0.000 1.087 137 F CA 1.926 59.826 58.000 -0.166 0.000 1.340 137 F CB -0.603 38.374 39.000 -0.038 0.000 1.031 137 F HN -0.034 nan 8.300 nan 0.000 0.500 138 D N -0.941 119.488 120.400 0.050 0.000 2.144 138 D HA -0.157 4.481 4.640 -0.004 0.000 0.199 138 D C 2.400 178.628 176.300 -0.121 0.000 0.984 138 D CA 1.568 55.581 54.000 0.023 0.000 0.834 138 D CB -0.234 40.613 40.800 0.079 0.000 0.955 138 D HN 0.128 nan 8.370 nan 0.000 0.465 139 S N 0.119 115.693 115.700 -0.211 0.000 2.368 139 S HA -0.114 4.354 4.470 -0.004 0.000 0.224 139 S C 1.784 176.164 174.600 -0.367 0.000 1.029 139 S CA 0.360 58.408 58.200 -0.254 0.000 0.988 139 S CB -0.284 62.755 63.200 -0.268 0.000 0.838 139 S HN 0.195 nan 8.310 nan 0.000 0.462 140 L N 1.997 122.848 121.223 -0.620 0.000 2.012 140 L HA -0.063 4.274 4.340 -0.004 0.000 0.210 140 L C 2.162 178.783 176.870 -0.415 0.000 1.073 140 L CA 1.717 56.179 54.840 -0.630 0.000 0.748 140 L CB -0.714 40.785 42.059 -0.933 0.000 0.891 140 L HN 0.137 nan 8.230 nan 0.000 0.431 141 V N -0.344 119.333 119.914 -0.394 0.000 2.427 141 V HA -0.251 3.867 4.120 -0.004 0.000 0.248 141 V C 2.581 178.616 176.094 -0.099 0.000 1.051 141 V CA 1.968 64.147 62.300 -0.202 0.000 1.048 141 V CB -0.688 31.080 31.823 -0.093 0.000 0.666 141 V HN 0.455 nan 8.190 nan 0.000 0.456 142 K N -0.268 120.074 120.400 -0.097 0.000 2.097 142 K HA -0.155 4.163 4.320 -0.004 0.000 0.205 142 K C 2.150 178.721 176.600 -0.048 0.000 1.050 142 K CA 1.361 57.618 56.287 -0.051 0.000 0.938 142 K CB -0.128 32.346 32.500 -0.044 0.000 0.718 142 K HN 0.520 nan 8.250 nan 0.000 0.442 143 Q N 0.054 119.801 119.800 -0.087 0.000 2.398 143 Q HA -0.013 4.325 4.340 -0.004 0.000 0.204 143 Q C 0.722 176.681 176.000 -0.068 0.000 0.932 143 Q CA 0.721 56.479 55.803 -0.075 0.000 0.916 143 Q CB 0.717 29.394 28.738 -0.101 0.000 1.024 143 Q HN 0.315 nan 8.270 nan 0.000 0.504 144 T N -4.440 110.072 114.554 -0.069 0.000 2.831 144 T HA 0.241 4.588 4.350 -0.004 0.000 0.287 144 T C 0.228 174.979 174.700 0.085 0.000 1.070 144 T CA -0.761 61.304 62.100 -0.058 0.000 1.010 144 T CB 0.923 69.721 68.868 -0.116 0.000 1.264 144 T HN 0.116 nan 8.240 nan 0.000 0.532 145 H N -0.953 118.085 119.070 -0.052 0.000 2.539 145 H HA 0.302 4.856 4.556 -0.004 0.000 0.267 145 H C 0.404 175.714 175.328 -0.030 0.000 0.982 145 H CA -0.427 55.601 56.048 -0.033 0.000 1.146 145 H CB 0.293 30.044 29.762 -0.018 0.000 1.382 145 H HN 0.204 nan 8.280 nan 0.000 0.577 146 V N 3.928 123.876 119.914 0.057 0.000 2.539 146 V HA -0.054 4.064 4.120 -0.004 0.000 0.300 146 V C -1.814 174.299 176.094 0.031 0.000 1.019 146 V CA -0.923 61.388 62.300 0.017 0.000 1.160 146 V CB 0.211 31.993 31.823 -0.069 0.000 0.901 146 V HN 0.146 nan 8.190 nan 0.000 0.481 147 P HA 0.005 nan 4.420 nan 0.000 0.267 147 P C 0.049 177.454 177.300 0.176 0.000 1.200 147 P CA -0.104 63.057 63.100 0.101 0.000 0.772 147 P CB 0.266 32.025 31.700 0.099 0.000 0.855 148 N N 3.269 122.086 118.700 0.195 0.000 2.892 148 N HA 0.183 4.921 4.740 -0.004 0.000 0.300 148 N C -0.923 174.804 175.510 0.361 0.000 1.211 148 N CA 0.397 53.653 53.050 0.343 0.000 1.158 148 N CB -1.183 37.457 38.487 0.254 0.000 1.455 148 N HN 0.333 nan 8.380 nan 0.000 0.524 149 L N 1.958 123.454 121.223 0.454 0.000 2.700 149 L HA 0.516 4.854 4.340 -0.004 0.000 0.255 149 L C -1.862 175.210 176.870 0.337 0.000 0.933 149 L CA -0.891 54.092 54.840 0.239 0.000 0.920 149 L CB 0.893 43.018 42.059 0.110 0.000 1.472 149 L HN 0.155 nan 8.230 nan 0.000 0.426 150 F N 1.409 121.366 119.950 0.013 0.000 2.643 150 F HA 0.931 5.456 4.527 -0.004 0.000 0.314 150 F C -1.062 174.725 175.800 -0.023 0.000 1.096 150 F CA -0.442 57.557 58.000 -0.001 0.000 0.953 150 F CB 1.802 40.730 39.000 -0.120 0.000 1.345 150 F HN 0.464 nan 8.300 nan 0.000 0.468 151 S N 1.598 117.367 115.700 0.114 0.000 2.546 151 S HA 0.857 5.325 4.470 -0.004 0.000 0.274 151 S C -1.611 173.050 174.600 0.102 0.000 1.121 151 S CA -0.857 57.291 58.200 -0.085 0.000 0.887 151 S CB 1.876 64.857 63.200 -0.366 0.000 1.094 151 S HN 0.865 nan 8.310 nan 0.000 0.474 152 L N 1.732 122.980 121.223 0.041 0.000 2.385 152 L HA 0.599 4.937 4.340 -0.004 0.000 0.273 152 L C -0.463 176.497 176.870 0.151 0.000 0.990 152 L CA -0.435 54.475 54.840 0.117 0.000 0.821 152 L CB 2.095 44.219 42.059 0.108 0.000 1.279 152 L HN 0.767 nan 8.230 nan 0.000 0.412 153 Q N 4.636 124.538 119.800 0.170 0.000 2.401 153 Q HA 0.473 4.811 4.340 -0.004 0.000 0.260 153 Q C -1.720 174.249 176.000 -0.052 0.000 1.034 153 Q CA -0.536 55.359 55.803 0.152 0.000 0.737 153 Q CB 1.402 30.236 28.738 0.160 0.000 1.227 153 Q HN 0.629 nan 8.270 nan 0.000 0.488 154 L N 3.747 124.865 121.223 -0.174 0.000 2.255 154 L HA 0.458 4.796 4.340 -0.004 0.000 0.289 154 L C -0.590 176.161 176.870 -0.197 0.000 1.046 154 L CA -0.813 53.725 54.840 -0.504 0.000 0.816 154 L CB 1.090 42.623 42.059 -0.876 0.000 1.197 154 L HN 0.638 nan 8.230 nan 0.000 0.427 155 c N 3.507 122.094 118.600 -0.021 0.000 2.225 155 c HA 0.544 5.111 4.570 -0.004 0.000 0.328 155 c C 1.276 175.494 174.090 0.213 0.000 1.187 155 c CA -0.812 55.571 56.329 0.090 0.000 1.665 155 c CB -0.200 42.350 42.510 0.067 0.000 2.253 155 c HN 0.947 nan 8.230 nan 0.000 0.497 156 G N 2.035 110.934 108.800 0.166 0.000 2.535 156 G HA2 0.636 4.594 3.960 -0.004 0.000 0.282 156 G HA3 0.636 4.594 3.960 -0.004 0.000 0.282 156 G C -0.102 174.844 174.900 0.076 0.000 1.350 156 G CA 0.033 45.234 45.100 0.168 0.000 1.039 156 G HN 1.010 nan 8.290 nan 0.000 0.509 171 G N 1.877 110.734 108.800 0.094 0.000 3.021 171 G HA2 1.047 5.005 3.960 -0.004 0.000 0.290 171 G HA3 1.047 5.005 3.960 -0.004 0.000 0.290 171 G C -0.170 174.822 174.900 0.153 0.000 1.291 171 G CA -0.017 45.128 45.100 0.076 0.000 0.834 171 G HN 1.768 nan 8.290 nan 0.000 0.564 172 G N -1.917 106.915 108.800 0.054 0.000 2.341 172 G HA2 0.538 4.496 3.960 -0.004 0.000 0.293 172 G HA3 0.538 4.496 3.960 -0.004 0.000 0.293 172 G C -1.299 173.605 174.900 0.005 0.000 1.298 172 G CA 0.280 45.390 45.100 0.017 0.000 0.868 172 G HN 1.355 nan 8.290 nan 0.000 0.540 173 S N -0.490 115.219 115.700 0.016 0.000 2.541 173 S HA 0.709 5.177 4.470 -0.004 0.000 0.280 173 S C -0.482 174.169 174.600 0.085 0.000 1.112 173 S CA -0.514 57.713 58.200 0.045 0.000 0.925 173 S CB 1.761 64.989 63.200 0.048 0.000 1.067 173 S HN 0.930 nan 8.310 nan 0.000 0.479 174 M N 4.455 124.107 119.600 0.085 0.000 2.018 174 M HA 0.476 4.953 4.480 -0.004 0.000 0.311 174 M C -1.778 174.608 176.300 0.143 0.000 0.928 174 M CA -0.662 54.705 55.300 0.112 0.000 0.911 174 M CB 0.180 32.811 32.600 0.051 0.000 1.447 174 M HN 0.444 nan 8.290 nan 0.000 0.407 175 I N 6.360 127.046 120.570 0.193 0.000 2.312 175 I HA 0.297 4.465 4.170 -0.004 0.000 0.291 175 I C -0.172 176.079 176.117 0.222 0.000 1.031 175 I CA -0.330 61.081 61.300 0.185 0.000 1.293 175 I CB 0.426 38.546 38.000 0.199 0.000 1.403 175 I HN 0.729 nan 8.210 nan 0.000 0.484 176 I N 5.235 125.929 120.570 0.208 0.000 2.321 176 I HA 0.433 4.600 4.170 -0.004 0.000 0.291 176 I C 1.064 177.314 176.117 0.222 0.000 0.998 176 I CA -0.071 61.393 61.300 0.274 0.000 1.227 176 I CB 1.430 39.573 38.000 0.238 0.000 1.368 176 I HN 0.860 nan 8.210 nan 0.000 0.466 177 G N 3.948 112.913 108.800 0.275 0.000 2.176 177 G HA2 -0.081 3.877 3.960 -0.004 0.000 0.232 177 G HA3 -0.081 3.877 3.960 -0.004 0.000 0.232 177 G C 0.218 175.205 174.900 0.145 0.000 0.986 177 G CA -0.215 45.001 45.100 0.193 0.000 0.643 177 G HN 1.168 nan 8.290 nan 0.000 0.522 178 G N -1.231 107.654 108.800 0.142 0.000 2.428 178 G HA2 0.614 4.572 3.960 -0.004 0.000 0.305 178 G HA3 0.614 4.572 3.960 -0.004 0.000 0.305 178 G C -1.604 173.351 174.900 0.092 0.000 1.260 178 G CA -0.265 44.893 45.100 0.097 0.000 0.853 178 G HN 0.795 nan 8.290 nan 0.000 0.480 179 I N 0.617 121.224 120.570 0.062 0.000 2.608 179 I HA 0.388 4.556 4.170 -0.004 0.000 0.295 179 I C -1.411 174.683 176.117 -0.039 0.000 1.049 179 I CA -0.712 60.645 61.300 0.094 0.000 1.063 179 I CB 2.536 40.581 38.000 0.076 0.000 1.248 179 I HN 0.418 nan 8.210 nan 0.000 0.424 180 D N 4.412 124.833 120.400 0.035 0.000 2.425 180 D HA 0.214 4.852 4.640 -0.004 0.000 0.240 180 D C 0.563 176.769 176.300 -0.156 0.000 1.080 180 D CA -0.356 53.571 54.000 -0.122 0.000 0.836 180 D CB 1.037 41.806 40.800 -0.052 0.000 1.125 180 D HN 0.550 nan 8.370 nan 0.000 0.525 181 H N 1.743 120.849 119.070 0.060 0.000 2.545 181 H HA -0.076 4.477 4.556 -0.004 0.000 0.282 181 H C 1.857 176.981 175.328 -0.340 0.000 1.020 181 H CA 0.858 56.830 56.048 -0.127 0.000 1.243 181 H CB 0.189 29.881 29.762 -0.116 0.000 1.377 181 H HN 0.383 nan 8.280 nan 0.000 0.581 182 S N 0.420 116.038 115.700 -0.137 0.000 2.522 182 S HA 0.016 4.484 4.470 -0.004 0.000 0.227 182 S C 1.840 176.319 174.600 -0.203 0.000 0.986 182 S CA 0.050 58.157 58.200 -0.155 0.000 0.929 182 S CB -0.418 62.726 63.200 -0.094 0.000 0.769 182 S HN 0.290 nan 8.310 nan 0.000 0.529 183 L N 0.545 121.593 121.223 -0.291 0.000 2.599 183 L HA 0.296 4.634 4.340 -0.004 0.000 0.230 183 L C 0.390 177.121 176.870 -0.231 0.000 1.141 183 L CA -0.123 54.489 54.840 -0.380 0.000 0.877 183 L CB -0.522 41.050 42.059 -0.812 0.000 1.009 183 L HN 0.601 nan 8.230 nan 0.000 0.447 184 Y N -2.498 117.657 120.300 -0.243 0.000 2.670 184 Y HA 0.645 5.193 4.550 -0.003 0.000 0.334 184 Y C -0.484 175.417 175.900 0.001 0.000 1.185 184 Y CA -1.608 56.455 58.100 -0.063 0.000 1.053 184 Y CB 0.888 39.383 38.460 0.058 0.000 1.298 184 Y HN -0.099 nan 8.280 nan 0.000 0.459 185 T N -0.826 113.790 114.554 0.103 0.000 2.916 185 T HA 0.804 5.152 4.350 -0.004 0.000 0.292 185 T C 0.347 175.156 174.700 0.182 0.000 1.055 185 T CA -0.270 61.841 62.100 0.020 0.000 1.009 185 T CB 1.112 69.993 68.868 0.022 0.000 1.118 185 T HN 2.393 nan 8.240 nan 0.000 0.497 186 G N 1.477 110.347 108.800 0.117 0.000 2.642 186 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.231 186 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.231 186 G C -0.214 174.833 174.900 0.245 0.000 1.338 186 G CA -0.273 44.926 45.100 0.166 0.000 0.883 186 G HN 1.248 nan 8.290 nan 0.000 0.570 187 S N -0.893 114.930 115.700 0.205 0.000 2.687 187 S HA 0.710 5.178 4.470 -0.004 0.000 0.283 187 S C 0.289 174.893 174.600 0.007 0.000 1.170 187 S CA -0.578 57.674 58.200 0.086 0.000 1.008 187 S CB 1.530 64.663 63.200 -0.112 0.000 1.026 187 S HN 0.656 nan 8.310 nan 0.000 0.541 188 L N 1.558 122.646 121.223 -0.224 0.000 2.289 188 L HA 0.424 4.762 4.340 -0.004 0.000 0.285 188 L C -1.323 175.151 176.870 -0.660 0.000 1.049 188 L CA -0.294 54.280 54.840 -0.444 0.000 0.804 188 L CB 0.708 42.431 42.059 -0.559 0.000 1.195 188 L HN 0.647 nan 8.230 nan 0.000 0.428 189 W N 2.828 123.698 121.300 -0.717 0.000 2.587 189 W HA 0.460 5.117 4.660 -0.004 0.000 0.324 189 W C -0.767 175.126 176.519 -1.043 0.000 1.040 189 W CA -0.269 56.514 57.345 -0.937 0.000 1.222 189 W CB 1.124 29.716 29.460 -1.446 0.000 1.381 189 W HN 0.213 nan 8.180 nan 0.000 0.483 190 Y N 1.476 121.595 120.300 -0.303 0.000 2.387 190 Y HA 0.559 5.107 4.550 -0.004 0.000 0.336 190 Y C 0.594 176.668 175.900 0.289 0.000 1.067 190 Y CA -0.823 57.262 58.100 -0.025 0.000 1.114 190 Y CB 2.080 40.508 38.460 -0.053 0.000 1.208 190 Y HN 0.168 nan 8.280 nan 0.000 0.458 191 T N 4.166 119.050 114.554 0.549 0.000 2.885 191 T HA 0.540 4.887 4.350 -0.004 0.000 0.285 191 T C -2.870 172.011 174.700 0.302 0.000 1.019 191 T CA -2.654 59.731 62.100 0.475 0.000 1.010 191 T CB 1.182 70.287 68.868 0.396 0.000 1.022 191 T HN 0.257 nan 8.240 nan 0.000 0.466 192 P HA 0.357 nan 4.420 nan 0.000 0.274 192 P C -0.615 176.793 177.300 0.179 0.000 1.231 192 P CA -0.351 62.852 63.100 0.172 0.000 0.790 192 P CB 0.414 32.195 31.700 0.135 0.000 0.951 193 I N 3.184 123.859 120.570 0.175 0.000 2.322 193 I HA 0.179 4.347 4.170 -0.004 0.000 0.292 193 I C 1.936 178.150 176.117 0.161 0.000 1.060 193 I CA -0.111 61.316 61.300 0.212 0.000 1.309 193 I CB 0.587 38.739 38.000 0.252 0.000 1.415 193 I HN 0.435 nan 8.210 nan 0.000 0.492 194 R N 5.454 126.062 120.500 0.180 0.000 2.081 194 R HA 0.015 4.353 4.340 -0.004 0.000 0.235 194 R C 0.809 177.171 176.300 0.103 0.000 1.131 194 R CA 1.343 57.529 56.100 0.144 0.000 0.960 194 R CB 0.317 30.724 30.300 0.177 0.000 0.856 194 R HN 0.553 nan 8.270 nan 0.000 0.436 195 R N 0.142 120.734 120.500 0.154 0.000 2.626 195 R HA 0.114 4.452 4.340 -0.004 0.000 0.274 195 R C -1.547 174.811 176.300 0.097 0.000 1.031 195 R CA -0.450 55.672 56.100 0.036 0.000 0.898 195 R CB 1.759 31.983 30.300 -0.125 0.000 1.222 195 R HN 0.091 nan 8.270 nan 0.000 0.455 196 E N 4.525 124.613 120.200 -0.188 0.000 1.856 196 E HA 0.086 4.434 4.350 -0.004 0.000 0.263 196 E C -0.104 176.365 176.600 -0.218 0.000 1.137 196 E CA -0.021 56.008 56.400 -0.618 0.000 1.007 196 E CB 0.280 29.304 29.700 -1.126 0.000 1.117 196 E HN 0.470 nan 8.360 nan 0.000 0.438 197 W N 1.659 122.865 121.300 -0.157 0.000 4.757 197 W HA 0.191 4.850 4.660 -0.002 0.000 0.172 197 W C -0.399 176.067 176.519 -0.088 0.000 3.206 197 W CA -0.197 57.082 57.345 -0.110 0.000 1.735 197 W CB -0.420 28.935 29.460 -0.175 0.000 1.720 197 W HN 0.041 nan 8.180 nan 0.000 0.705 198 Y N 0.437 120.587 120.300 -0.250 0.000 2.418 198 Y HA 0.394 4.941 4.550 -0.004 0.000 0.327 198 Y C -0.268 175.603 175.900 -0.048 0.000 1.309 198 Y CA -0.852 57.086 58.100 -0.270 0.000 1.423 198 Y CB 0.079 38.215 38.460 -0.541 0.000 1.423 198 Y HN -0.171 nan 8.280 nan 0.000 0.532 199 Y N 0.944 121.455 120.300 0.351 0.000 2.632 199 Y HA 0.137 4.685 4.550 -0.003 0.000 0.336 199 Y C 0.381 176.446 175.900 0.275 0.000 1.237 199 Y CA -0.316 58.007 58.100 0.371 0.000 1.595 199 Y CB -0.140 38.555 38.460 0.392 0.000 1.508 199 Y HN 0.404 nan 8.280 nan 0.000 0.480 200 E N 2.810 123.234 120.200 0.374 0.000 2.313 200 E HA 0.440 4.788 4.350 -0.004 0.000 0.276 200 E C -0.717 176.051 176.600 0.279 0.000 1.031 200 E CA -0.444 56.146 56.400 0.317 0.000 0.857 200 E CB 0.869 30.842 29.700 0.455 0.000 1.040 200 E HN 0.444 nan 8.360 nan 0.000 0.408 201 V N 1.387 121.431 119.914 0.217 0.000 3.158 201 V HA 0.641 4.759 4.120 -0.004 0.000 0.311 201 V C -0.547 175.627 176.094 0.134 0.000 1.181 201 V CA -0.997 61.407 62.300 0.173 0.000 1.054 201 V CB 1.723 33.638 31.823 0.153 0.000 1.085 201 V HN 0.589 nan 8.190 nan 0.000 0.446 202 I N 1.524 122.152 120.570 0.096 0.000 2.447 202 I HA 0.487 4.655 4.170 -0.004 0.000 0.287 202 I C -0.859 175.273 176.117 0.024 0.000 1.023 202 I CA -0.408 60.940 61.300 0.081 0.000 1.083 202 I CB 1.894 39.951 38.000 0.094 0.000 1.245 202 I HN 0.506 nan 8.210 nan 0.000 0.434 203 I N 6.796 127.387 120.570 0.036 0.000 2.325 203 I HA 0.116 4.283 4.170 -0.004 0.000 0.291 203 I C 1.135 177.304 176.117 0.087 0.000 1.019 203 I CA -0.249 61.044 61.300 -0.013 0.000 1.302 203 I CB 1.570 39.542 38.000 -0.046 0.000 1.401 203 I HN 0.489 nan 8.210 nan 0.000 0.485 204 V N 2.842 122.779 119.914 0.039 0.000 3.661 204 V HA 0.407 4.525 4.120 -0.004 0.000 0.271 204 V C 0.584 176.729 176.094 0.085 0.000 1.315 204 V CA 0.102 62.452 62.300 0.084 0.000 1.072 204 V CB -0.146 31.693 31.823 0.026 0.000 0.830 204 V HN 0.857 nan 8.190 nan 0.000 0.443 205 R N -0.555 119.937 120.500 -0.013 0.000 2.664 205 R HA 0.660 4.998 4.340 -0.004 0.000 0.260 205 R C -2.454 173.695 176.300 -0.252 0.000 1.062 205 R CA -0.367 55.657 56.100 -0.127 0.000 0.902 205 R CB 2.619 32.605 30.300 -0.523 0.000 1.258 205 R HN 0.067 nan 8.270 nan 0.000 0.465 206 V N 2.748 122.478 119.914 -0.307 0.000 2.638 206 V HA 0.495 4.613 4.120 -0.004 0.000 0.306 206 V C -0.831 175.188 176.094 -0.124 0.000 1.052 206 V CA -0.703 61.415 62.300 -0.304 0.000 0.885 206 V CB 2.044 33.514 31.823 -0.589 0.000 0.999 206 V HN 0.772 nan 8.190 nan 0.000 0.424 207 E N 4.432 124.601 120.200 -0.052 0.000 2.317 207 E HA 0.601 4.949 4.350 -0.004 0.000 0.270 207 E C -1.539 175.051 176.600 -0.017 0.000 0.885 207 E CA -0.862 55.525 56.400 -0.021 0.000 0.760 207 E CB 2.867 32.585 29.700 0.030 0.000 1.227 207 E HN 0.363 nan 8.360 nan 0.000 0.434 208 I N 2.933 123.497 120.570 -0.010 0.000 2.411 208 I HA 0.200 4.368 4.170 -0.004 0.000 0.284 208 I C -0.119 176.015 176.117 0.028 0.000 1.012 208 I CA -0.672 60.633 61.300 0.007 0.000 1.119 208 I CB 0.631 38.623 38.000 -0.013 0.000 1.261 208 I HN 0.630 nan 8.210 nan 0.000 0.448 209 N N 4.956 123.689 118.700 0.054 0.000 2.740 209 N HA -0.200 4.538 4.740 -0.004 0.000 0.248 209 N C 1.139 176.671 175.510 0.037 0.000 1.062 209 N CA 1.361 54.446 53.050 0.058 0.000 0.704 209 N CB -0.736 37.790 38.487 0.064 0.000 0.968 209 N HN 1.110 nan 8.380 nan 0.000 0.547 210 G N -1.193 107.624 108.800 0.029 0.000 2.184 210 G HA2 -0.385 3.573 3.960 -0.004 0.000 0.264 210 G HA3 -0.385 3.573 3.960 -0.004 0.000 0.264 210 G C -0.066 174.836 174.900 0.003 0.000 0.975 210 G CA 0.671 45.783 45.100 0.020 0.000 0.642 210 G HN 0.721 nan 8.290 nan 0.000 0.536 211 Q N 0.884 120.683 119.800 -0.001 0.000 2.331 211 Q HA 0.439 4.777 4.340 -0.004 0.000 0.257 211 Q C -0.541 175.443 176.000 -0.027 0.000 0.957 211 Q CA -0.766 55.028 55.803 -0.015 0.000 0.923 211 Q CB 0.674 29.406 28.738 -0.010 0.000 1.212 211 Q HN 0.207 nan 8.270 nan 0.000 0.443 212 D N 3.556 123.930 120.400 -0.044 0.000 2.493 212 D HA -0.091 4.547 4.640 -0.004 0.000 0.240 212 D C 0.678 176.963 176.300 -0.025 0.000 1.142 212 D CA 0.052 54.019 54.000 -0.056 0.000 0.872 212 D CB 1.020 41.775 40.800 -0.076 0.000 1.173 212 D HN 0.614 nan 8.370 nan 0.000 0.467 213 L N 4.253 125.476 121.223 0.000 0.000 2.291 213 L HA -0.008 4.330 4.340 -0.004 0.000 0.214 213 L C 1.423 178.316 176.870 0.038 0.000 1.120 213 L CA 1.139 55.997 54.840 0.031 0.000 0.799 213 L CB -0.757 41.350 42.059 0.081 0.000 0.925 213 L HN 0.793 nan 8.230 nan 0.000 0.446 214 K N -0.191 120.230 120.400 0.035 0.000 3.096 214 K HA -0.223 4.095 4.320 -0.004 0.000 0.266 214 K C -0.500 176.087 176.600 -0.021 0.000 1.043 214 K CA 0.492 56.778 56.287 -0.001 0.000 0.758 214 K CB -1.059 31.428 32.500 -0.021 0.000 1.260 214 K HN 0.358 nan 8.250 nan 0.000 0.481 215 M N 0.765 120.353 119.600 -0.021 0.000 2.472 215 M HA 0.189 4.667 4.480 -0.004 0.000 0.331 215 M C 0.151 176.256 176.300 -0.324 0.000 1.170 215 M CA -0.814 54.381 55.300 -0.174 0.000 1.009 215 M CB 1.212 33.678 32.600 -0.223 0.000 1.672 215 M HN 0.086 nan 8.290 nan 0.000 0.453 216 D N 1.546 121.774 120.400 -0.287 0.000 2.458 216 D HA -0.012 4.626 4.640 -0.004 0.000 0.243 216 D C 1.162 177.193 176.300 -0.448 0.000 1.146 216 D CA -0.074 53.770 54.000 -0.261 0.000 0.877 216 D CB 1.114 41.810 40.800 -0.175 0.000 1.176 216 D HN 0.910 nan 8.370 nan 0.000 0.461 217 c N 4.089 122.492 118.600 -0.329 0.000 2.401 217 c HA -0.085 4.483 4.570 -0.004 0.000 0.286 217 c C 2.090 176.071 174.090 -0.181 0.000 1.332 217 c CA 0.187 56.341 56.329 -0.291 0.000 1.795 217 c CB -0.684 41.831 42.510 0.008 0.000 1.922 217 c HN 0.628 nan 8.230 nan 0.000 0.520 218 K N 0.849 121.173 120.400 -0.125 0.000 2.147 218 K HA -0.110 4.208 4.320 -0.004 0.000 0.205 218 K C 2.174 178.763 176.600 -0.019 0.000 1.049 218 K CA 1.557 57.835 56.287 -0.016 0.000 0.936 218 K CB -0.202 32.296 32.500 -0.004 0.000 0.722 218 K HN 0.601 nan 8.250 nan 0.000 0.446 219 E N 0.263 120.361 120.200 -0.169 0.000 2.150 219 E HA -0.167 4.180 4.350 -0.004 0.000 0.193 219 E C 1.881 178.500 176.600 0.032 0.000 0.985 219 E CA 1.245 57.576 56.400 -0.115 0.000 0.814 219 E CB -0.218 29.345 29.700 -0.228 0.000 0.752 219 E HN 0.550 nan 8.360 nan 0.000 0.466 220 Y N 0.808 121.139 120.300 0.052 0.000 2.352 220 Y HA -0.053 4.495 4.550 -0.003 0.000 0.292 220 Y C 1.557 177.488 175.900 0.052 0.000 1.136 220 Y CA 0.384 58.507 58.100 0.039 0.000 1.227 220 Y CB 0.170 38.638 38.460 0.012 0.000 0.991 220 Y HN 0.031 nan 8.280 nan 0.000 0.545 221 N N -1.054 117.778 118.700 0.219 0.000 2.235 221 N HA -0.040 4.698 4.740 -0.004 0.000 0.231 221 N C -0.722 174.884 175.510 0.161 0.000 1.177 221 N CA -0.149 53.004 53.050 0.173 0.000 0.874 221 N CB 0.110 38.708 38.487 0.184 0.000 1.097 221 N HN 0.172 nan 8.380 nan 0.000 0.518 222 Y N 3.510 123.808 120.300 -0.003 0.000 2.713 222 Y HA -0.033 4.515 4.550 -0.004 0.000 0.341 222 Y C 1.162 176.935 175.900 -0.212 0.000 1.167 222 Y CA 0.406 58.423 58.100 -0.139 0.000 1.503 222 Y CB -0.276 38.098 38.460 -0.143 0.000 1.199 222 Y HN 0.241 nan 8.280 nan 0.000 0.525 223 D N 2.550 122.501 120.400 -0.748 0.000 3.621 223 D HA -0.208 4.430 4.640 -0.004 0.000 0.218 223 D C -0.838 175.452 176.300 -0.017 0.000 0.921 223 D CA 1.600 55.212 54.000 -0.646 0.000 2.207 223 D CB -1.075 39.330 40.800 -0.658 0.000 1.206 223 D HN 0.707 nan 8.370 nan 0.000 0.525 224 K N -0.403 119.983 120.400 -0.023 0.000 2.735 224 K HA 0.644 4.962 4.320 -0.004 0.000 0.295 224 K C -1.778 174.840 176.600 0.029 0.000 1.052 224 K CA -0.780 55.565 56.287 0.095 0.000 0.853 224 K CB 1.368 33.939 32.500 0.118 0.000 1.535 224 K HN 0.059 nan 8.250 nan 0.000 0.383 225 S N 0.737 116.475 115.700 0.064 0.000 2.614 225 S HA 0.665 5.133 4.470 -0.004 0.000 0.288 225 S C -0.749 173.880 174.600 0.049 0.000 1.137 225 S CA -0.836 57.388 58.200 0.041 0.000 0.992 225 S CB 0.644 63.886 63.200 0.070 0.000 1.026 225 S HN 0.590 nan 8.310 nan 0.000 0.486 226 I N -0.721 119.857 120.570 0.013 0.000 3.074 226 I HA 0.807 4.974 4.170 -0.004 0.000 0.310 226 I C -1.324 174.863 176.117 0.116 0.000 1.153 226 I CA -1.294 60.044 61.300 0.063 0.000 0.993 226 I CB 1.864 39.825 38.000 -0.066 0.000 1.237 226 I HN 0.264 nan 8.210 nan 0.000 0.443 227 V N 2.539 122.585 119.914 0.220 0.000 2.350 227 V HA 0.409 4.527 4.120 -0.004 0.000 0.276 227 V C -0.936 175.312 176.094 0.257 0.000 1.028 227 V CA 0.078 62.520 62.300 0.237 0.000 0.860 227 V CB 0.925 32.896 31.823 0.247 0.000 0.990 227 V HN 0.750 nan 8.190 nan 0.000 0.453 228 D N 2.970 123.475 120.400 0.175 0.000 2.358 228 D HA 0.200 4.838 4.640 -0.004 0.000 0.253 228 D C 1.036 177.397 176.300 0.101 0.000 1.288 228 D CA -0.081 54.000 54.000 0.135 0.000 0.950 228 D CB 1.835 42.680 40.800 0.076 0.000 1.197 228 D HN 0.478 nan 8.370 nan 0.000 0.550 229 S N 1.282 117.032 115.700 0.082 0.000 2.515 229 S HA 0.017 4.484 4.470 -0.004 0.000 0.231 229 S C 1.773 176.393 174.600 0.033 0.000 0.987 229 S CA 0.673 58.903 58.200 0.050 0.000 0.936 229 S CB 0.093 63.291 63.200 -0.004 0.000 0.766 229 S HN 0.384 nan 8.310 nan 0.000 0.528 230 G N 0.254 109.065 108.800 0.018 0.000 2.880 230 G HA2 0.244 4.202 3.960 -0.004 0.000 0.209 230 G HA3 0.244 4.202 3.960 -0.004 0.000 0.209 230 G C 0.187 175.080 174.900 -0.010 0.000 1.157 230 G CA 0.065 45.149 45.100 -0.027 0.000 0.779 230 G HN 0.488 nan 8.290 nan 0.000 0.539 231 T N 0.405 114.974 114.554 0.025 0.000 2.779 231 T HA 0.371 4.719 4.350 -0.004 0.000 0.280 231 T C 1.343 176.068 174.700 0.042 0.000 0.987 231 T CA -0.364 61.751 62.100 0.025 0.000 0.966 231 T CB 1.917 70.797 68.868 0.021 0.000 0.933 231 T HN -0.021 nan 8.240 nan 0.000 0.442 232 T N 3.439 118.016 114.554 0.037 0.000 2.643 232 T HA -0.048 4.300 4.350 -0.004 0.000 0.264 232 T C 1.156 175.882 174.700 0.043 0.000 1.045 232 T CA 1.053 63.183 62.100 0.050 0.000 1.155 232 T CB -0.120 68.772 68.868 0.039 0.000 0.863 232 T HN 0.446 nan 8.240 nan 0.000 0.420 233 N N 0.879 119.589 118.700 0.016 0.000 2.379 233 N HA 0.295 5.033 4.740 -0.004 0.000 0.260 233 N C -0.667 174.844 175.510 0.001 0.000 1.254 233 N CA -0.501 52.546 53.050 -0.005 0.000 0.958 233 N CB 0.261 38.726 38.487 -0.036 0.000 1.208 233 N HN 0.163 nan 8.380 nan 0.000 0.532 234 L N 1.287 122.499 121.223 -0.018 0.000 2.255 234 L HA 0.351 4.688 4.340 -0.004 0.000 0.289 234 L C -0.462 176.399 176.870 -0.015 0.000 1.046 234 L CA -0.445 54.391 54.840 -0.006 0.000 0.816 234 L CB 0.110 42.159 42.059 -0.017 0.000 1.197 234 L HN 0.335 nan 8.230 nan 0.000 0.427 235 R N 5.805 126.299 120.500 -0.011 0.000 2.407 235 R HA 0.692 5.030 4.340 -0.004 0.000 0.303 235 R C -1.191 175.114 176.300 0.008 0.000 0.981 235 R CA -0.659 55.429 56.100 -0.020 0.000 0.905 235 R CB 1.877 32.150 30.300 -0.045 0.000 1.099 235 R HN 0.574 nan 8.270 nan 0.000 0.459 236 L N 3.228 124.478 121.223 0.045 0.000 2.354 236 L HA 0.532 4.870 4.340 -0.004 0.000 0.264 236 L C -2.387 174.539 176.870 0.094 0.000 1.008 236 L CA -2.793 52.104 54.840 0.095 0.000 0.819 236 L CB 2.258 44.422 42.059 0.175 0.000 1.339 236 L HN 0.285 nan 8.230 nan 0.000 0.420 237 P HA 0.001 nan 4.420 nan 0.000 0.267 237 P C 0.040 177.427 177.300 0.144 0.000 1.200 237 P CA -0.216 62.945 63.100 0.102 0.000 0.772 237 P CB 0.731 32.514 31.700 0.138 0.000 0.855 238 K N 4.142 124.611 120.400 0.115 0.000 2.030 238 K HA -0.271 4.047 4.320 -0.004 0.000 0.222 238 K C 1.470 178.180 176.600 0.185 0.000 1.056 238 K CA 2.254 58.627 56.287 0.144 0.000 0.957 238 K CB -0.736 31.823 32.500 0.097 0.000 0.727 238 K HN 0.223 nan 8.250 nan 0.000 0.452 239 K N -0.559 119.916 120.400 0.126 0.000 2.103 239 K HA -0.092 4.226 4.320 -0.004 0.000 0.207 239 K C 1.948 178.612 176.600 0.108 0.000 1.048 239 K CA 1.488 57.831 56.287 0.092 0.000 0.930 239 K CB -0.119 32.406 32.500 0.041 0.000 0.716 239 K HN 0.023 nan 8.250 nan 0.000 0.444 240 V N 0.536 120.540 119.914 0.149 0.000 2.379 240 V HA -0.198 3.920 4.120 -0.004 0.000 0.245 240 V C 1.859 178.050 176.094 0.161 0.000 1.044 240 V CA 1.469 63.874 62.300 0.175 0.000 1.036 240 V CB -0.520 31.446 31.823 0.238 0.000 0.664 240 V HN 0.220 nan 8.190 nan 0.000 0.453 241 F N 1.592 121.577 119.950 0.058 0.000 2.069 241 F HA -0.186 4.338 4.527 -0.004 0.000 0.298 241 F C 2.506 178.333 175.800 0.045 0.000 1.113 241 F CA 2.032 60.064 58.000 0.053 0.000 1.214 241 F CB -0.270 38.764 39.000 0.058 0.000 0.978 241 F HN 0.104 nan 8.300 nan 0.000 0.474 242 E N 0.716 120.935 120.200 0.031 0.000 2.058 242 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 242 E C 2.429 178.938 176.600 -0.151 0.000 0.997 242 E CA 1.370 57.715 56.400 -0.091 0.000 0.801 242 E CB -1.086 28.645 29.700 0.052 0.000 0.746 242 E HN 0.509 nan 8.360 nan 0.000 0.450 243 A N 1.308 124.085 122.820 -0.071 0.000 1.933 243 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 243 A C 2.401 179.914 177.584 -0.118 0.000 1.175 243 A CA 2.020 54.015 52.037 -0.070 0.000 0.628 243 A CB -0.501 18.494 19.000 -0.009 0.000 0.814 243 A HN 0.267 nan 8.150 nan 0.000 0.444 244 A N -0.512 122.226 122.820 -0.137 0.000 1.873 244 A HA 0.023 4.341 4.320 -0.004 0.000 0.215 244 A C 2.208 179.633 177.584 -0.264 0.000 1.186 244 A CA 1.714 53.656 52.037 -0.159 0.000 0.616 244 A CB -0.929 18.000 19.000 -0.118 0.000 0.823 244 A HN 0.388 nan 8.150 nan 0.000 0.442 245 V N 0.049 119.708 119.914 -0.426 0.000 2.343 245 V HA -0.245 3.873 4.120 -0.004 0.000 0.247 245 V C 2.539 178.312 176.094 -0.534 0.000 1.051 245 V CA 2.377 64.341 62.300 -0.561 0.000 1.036 245 V CB -0.676 30.730 31.823 -0.695 0.000 0.654 245 V HN 0.415 nan 8.190 nan 0.000 0.451 246 K N 0.370 120.553 120.400 -0.363 0.000 2.032 246 K HA -0.142 4.176 4.320 -0.004 0.000 0.209 246 K C 2.585 179.043 176.600 -0.236 0.000 1.048 246 K CA 1.823 57.947 56.287 -0.271 0.000 0.927 246 K CB -0.882 31.517 32.500 -0.170 0.000 0.712 246 K HN 0.418 nan 8.250 nan 0.000 0.441 247 S N -0.135 115.449 115.700 -0.194 0.000 2.368 247 S HA -0.023 4.445 4.470 -0.004 0.000 0.224 247 S C 1.902 176.415 174.600 -0.145 0.000 1.029 247 S CA 0.904 59.022 58.200 -0.136 0.000 0.988 247 S CB -0.222 62.922 63.200 -0.094 0.000 0.838 247 S HN 0.255 nan 8.310 nan 0.000 0.462 248 I N 1.132 121.575 120.570 -0.212 0.000 2.226 248 I HA -0.188 3.980 4.170 -0.004 0.000 0.245 248 I C 2.529 178.507 176.117 -0.231 0.000 1.100 248 I CA 1.278 62.472 61.300 -0.176 0.000 1.374 248 I CB -0.296 37.575 38.000 -0.215 0.000 1.057 248 I HN 0.289 nan 8.210 nan 0.000 0.413 249 K N 0.979 121.080 120.400 -0.498 0.000 2.057 249 K HA -0.149 4.169 4.320 -0.004 0.000 0.207 249 K C 2.280 178.816 176.600 -0.107 0.000 1.049 249 K CA 1.570 57.620 56.287 -0.395 0.000 0.931 249 K CB -0.311 31.866 32.500 -0.538 0.000 0.714 249 K HN 0.302 nan 8.250 nan 0.000 0.440 250 A N 1.502 124.252 122.820 -0.118 0.000 1.902 250 A HA -0.116 4.202 4.320 -0.004 0.000 0.217 250 A C 2.358 179.934 177.584 -0.014 0.000 1.181 250 A CA 1.856 53.861 52.037 -0.053 0.000 0.623 250 A CB -0.682 18.281 19.000 -0.061 0.000 0.818 250 A HN 0.342 nan 8.150 nan 0.000 0.443 251 A N -0.081 122.736 122.820 -0.005 0.000 2.015 251 A HA 0.054 4.371 4.320 -0.004 0.000 0.219 251 A C 1.950 179.572 177.584 0.063 0.000 1.163 251 A CA 1.750 53.808 52.037 0.035 0.000 0.646 251 A CB -0.523 18.510 19.000 0.056 0.000 0.806 251 A HN 1.037 nan 8.150 nan 0.000 0.448 252 S N -0.342 115.413 115.700 0.092 0.000 2.562 252 S HA 0.169 4.637 4.470 -0.004 0.000 0.246 252 S C 1.002 175.665 174.600 0.105 0.000 1.056 252 S CA 0.408 58.666 58.200 0.096 0.000 1.042 252 S CB -0.344 62.962 63.200 0.177 0.000 0.822 252 S HN 0.632 nan 8.310 nan 0.000 0.465 253 S N 1.232 116.970 115.700 0.062 0.000 2.537 253 S HA -0.142 4.326 4.470 -0.004 0.000 0.240 253 S C 1.800 176.405 174.600 0.008 0.000 0.981 253 S CA 1.088 59.315 58.200 0.045 0.000 0.948 253 S CB -1.353 61.858 63.200 0.019 0.000 0.759 253 S HN 0.786 nan 8.310 nan 0.000 0.531 254 T N -1.148 113.401 114.554 -0.008 0.000 3.098 254 T HA 0.107 4.455 4.350 -0.004 0.000 0.266 254 T C 0.257 174.918 174.700 -0.066 0.000 1.145 254 T CA 0.428 62.507 62.100 -0.035 0.000 1.092 254 T CB -0.254 68.591 68.868 -0.039 0.000 0.908 254 T HN 0.341 nan 8.240 nan 0.000 0.526 255 E N 0.646 120.798 120.200 -0.080 0.000 2.335 255 E HA 0.425 4.773 4.350 -0.004 0.000 0.280 255 E C -1.059 175.356 176.600 -0.310 0.000 0.918 255 E CA -0.775 55.487 56.400 -0.231 0.000 0.765 255 E CB 2.053 31.598 29.700 -0.259 0.000 1.218 255 E HN 0.102 nan 8.360 nan 0.000 0.425 256 K N 1.890 122.029 120.400 -0.434 0.000 2.123 256 K HA 0.642 4.960 4.320 -0.004 0.000 0.259 256 K C -0.386 175.835 176.600 -0.630 0.000 0.960 256 K CA -0.550 55.569 56.287 -0.281 0.000 0.872 256 K CB 0.913 33.343 32.500 -0.115 0.000 1.079 256 K HN 0.325 nan 8.250 nan 0.000 0.440 257 F N 1.485 121.489 119.950 0.090 0.000 2.588 257 F HA 0.373 4.898 4.527 -0.003 0.000 0.314 257 F C -1.755 174.073 175.800 0.046 0.000 1.069 257 F CA -2.023 55.933 58.000 -0.074 0.000 0.931 257 F CB 1.321 40.094 39.000 -0.379 0.000 1.260 257 F HN 0.365 nan 8.300 nan 0.000 0.465 258 P HA 0.067 nan 4.420 nan 0.000 0.269 258 P C -0.124 177.329 177.300 0.255 0.000 1.215 258 P CA -0.062 63.139 63.100 0.168 0.000 0.780 258 P CB 1.085 32.848 31.700 0.106 0.000 0.898 259 D N 1.909 122.469 120.400 0.267 0.000 2.182 259 D HA -0.119 4.519 4.640 -0.004 0.000 0.201 259 D C 2.129 178.604 176.300 0.292 0.000 0.986 259 D CA 1.833 56.036 54.000 0.338 0.000 0.847 259 D CB -0.747 40.195 40.800 0.238 0.000 0.942 259 D HN 0.649 nan 8.370 nan 0.000 0.467 260 G N -0.004 108.919 108.800 0.206 0.000 2.448 260 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.219 260 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.219 260 G C 1.403 176.401 174.900 0.163 0.000 1.127 260 G CA 0.155 45.359 45.100 0.173 0.000 0.766 260 G HN 0.235 nan 8.290 nan 0.000 0.552 261 F N 0.538 120.455 119.950 -0.055 0.000 2.102 261 F HA -0.016 4.509 4.527 -0.003 0.000 0.298 261 F C 2.161 177.829 175.800 -0.221 0.000 1.105 261 F CA 1.076 58.941 58.000 -0.225 0.000 1.239 261 F CB -0.346 38.356 39.000 -0.497 0.000 0.991 261 F HN 0.250 nan 8.300 nan 0.000 0.474 262 W N 0.292 121.551 121.300 -0.068 0.000 2.595 262 W HA 0.019 4.677 4.660 -0.003 0.000 0.257 262 W C 1.664 178.302 176.519 0.199 0.000 1.267 262 W CA 0.302 57.495 57.345 -0.253 0.000 1.300 262 W CB -0.400 28.939 29.460 -0.202 0.000 1.120 262 W HN -0.010 nan 8.180 nan 0.000 0.618 263 L N 0.165 121.604 121.223 0.360 0.000 2.607 263 L HA 0.336 4.674 4.340 -0.004 0.000 0.228 263 L C 1.902 178.899 176.870 0.211 0.000 1.123 263 L CA 0.595 55.641 54.840 0.342 0.000 0.890 263 L CB -0.681 41.529 42.059 0.251 0.000 1.103 263 L HN 0.222 nan 8.230 nan 0.000 0.468 264 G N 0.446 109.340 108.800 0.157 0.000 2.162 264 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.260 264 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.260 264 G C 0.751 175.695 174.900 0.073 0.000 0.976 264 G CA 0.650 45.802 45.100 0.086 0.000 0.655 264 G HN 0.487 nan 8.290 nan 0.000 0.533 265 E N -0.330 119.924 120.200 0.089 0.000 2.250 265 E HA 0.094 4.442 4.350 -0.004 0.000 0.192 265 E C 1.155 177.808 176.600 0.088 0.000 0.986 265 E CA 0.642 57.092 56.400 0.082 0.000 0.849 265 E CB 0.130 29.882 29.700 0.087 0.000 0.797 265 E HN 0.718 nan 8.360 nan 0.000 0.482 266 Q N 0.754 120.623 119.800 0.115 0.000 2.365 266 Q HA 0.488 4.825 4.340 -0.004 0.000 0.269 266 Q C -1.019 175.110 176.000 0.214 0.000 1.061 266 Q CA -0.878 55.008 55.803 0.137 0.000 0.816 266 Q CB 2.374 31.197 28.738 0.141 0.000 1.325 266 Q HN -0.009 nan 8.270 nan 0.000 0.446 267 L N -1.477 119.855 121.223 0.182 0.000 2.319 267 L HA 0.891 5.229 4.340 -0.004 0.000 0.267 267 L C -0.926 176.026 176.870 0.137 0.000 1.011 267 L CA -0.939 54.051 54.840 0.251 0.000 0.818 267 L CB 1.410 43.568 42.059 0.165 0.000 1.316 267 L HN 0.324 nan 8.230 nan 0.000 0.432 268 V N 0.184 120.161 119.914 0.105 0.000 2.604 268 V HA 0.609 4.727 4.120 -0.004 0.000 0.305 268 V C -0.432 175.533 176.094 -0.216 0.000 1.043 268 V CA -0.324 61.830 62.300 -0.244 0.000 0.888 268 V CB 1.608 33.047 31.823 -0.640 0.000 0.995 268 V HN 1.054 nan 8.190 nan 0.000 0.429 269 c N 3.551 121.953 118.600 -0.331 0.000 2.493 269 c HA 0.689 5.257 4.570 -0.004 0.000 0.326 269 c C -0.541 173.383 174.090 -0.276 0.000 1.200 269 c CA -0.933 55.320 56.329 -0.127 0.000 1.739 269 c CB 1.344 43.812 42.510 -0.070 0.000 2.300 269 c HN 0.862 nan 8.230 nan 0.000 0.500 270 W N 0.450 121.790 121.300 0.067 0.000 2.864 270 W HA 0.384 5.042 4.660 -0.004 0.000 0.343 270 W C -0.726 175.809 176.519 0.027 0.000 1.109 270 W CA -0.439 56.929 57.345 0.038 0.000 1.192 270 W CB 1.365 30.841 29.460 0.027 0.000 1.426 270 W HN 0.691 nan 8.180 nan 0.000 0.529 271 Q N 1.272 121.215 119.800 0.238 0.000 2.300 271 Q HA 0.290 4.628 4.340 -0.004 0.000 0.280 271 Q C 0.429 176.518 176.000 0.148 0.000 1.033 271 Q CA 0.098 55.984 55.803 0.139 0.000 0.903 271 Q CB 0.293 29.092 28.738 0.101 0.000 1.195 271 Q HN 0.359 nan 8.270 nan 0.000 0.386 272 A N 2.748 125.633 122.820 0.108 0.000 2.592 272 A HA 0.283 4.601 4.320 -0.004 0.000 0.250 272 A C 1.434 179.073 177.584 0.093 0.000 1.017 272 A CA 0.768 52.864 52.037 0.100 0.000 0.794 272 A CB -0.990 18.049 19.000 0.065 0.000 0.917 272 A HN 1.305 nan 8.150 nan 0.000 0.515 273 G N 1.800 110.664 108.800 0.106 0.000 2.148 273 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.254 273 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.254 273 G C 0.743 175.673 174.900 0.051 0.000 0.981 273 G CA 1.307 46.458 45.100 0.085 0.000 0.670 273 G HN 2.231 nan 8.290 nan 0.000 0.528 274 T N -2.628 111.948 114.554 0.036 0.000 3.044 274 T HA 0.371 4.719 4.350 -0.004 0.000 0.260 274 T C 0.881 175.459 174.700 -0.203 0.000 1.019 274 T CA 0.864 62.958 62.100 -0.011 0.000 0.921 274 T CB 0.371 69.282 68.868 0.072 0.000 1.053 274 T HN 0.405 nan 8.240 nan 0.000 0.533 275 T N 6.119 120.430 114.554 -0.406 0.000 2.778 275 T HA 0.140 4.488 4.350 -0.004 0.000 0.282 275 T C -2.136 171.922 174.700 -1.070 0.000 0.983 275 T CA -0.518 60.912 62.100 -1.115 0.000 1.193 275 T CB 0.513 68.485 68.868 -1.494 0.000 0.938 275 T HN 0.268 nan 8.240 nan 0.000 0.523 276 P HA 0.083 nan 4.420 nan 0.000 0.226 276 P C 0.282 177.430 177.300 -0.254 0.000 1.783 276 P CA -0.355 62.496 63.100 -0.415 0.000 0.980 276 P CB -0.298 31.245 31.700 -0.261 0.000 1.967 277 W N 2.282 123.536 121.300 -0.077 0.000 2.308 277 W HA -0.303 4.355 4.660 -0.004 0.000 0.301 277 W C 2.128 178.727 176.519 0.133 0.000 1.220 277 W CA 1.512 58.878 57.345 0.034 0.000 1.240 277 W CB -1.576 27.856 29.460 -0.047 0.000 1.142 277 W HN 0.298 nan 8.180 nan 0.000 0.521 278 N N 1.811 120.690 118.700 0.297 0.000 2.258 278 N HA -0.238 4.500 4.740 -0.004 0.000 0.187 278 N C 1.369 176.946 175.510 0.111 0.000 1.012 278 N CA 2.240 55.413 53.050 0.206 0.000 0.870 278 N CB -1.286 37.294 38.487 0.155 0.000 0.977 278 N HN 0.456 nan 8.380 nan 0.000 0.434 279 I N -4.531 116.044 120.570 0.008 0.000 3.111 279 I HA 0.209 4.377 4.170 -0.004 0.000 0.272 279 I C -0.395 175.628 176.117 -0.157 0.000 1.268 279 I CA -0.049 61.173 61.300 -0.128 0.000 1.467 279 I CB -0.279 37.556 38.000 -0.274 0.000 1.087 279 I HN -0.170 nan 8.210 nan 0.000 0.467 280 F N 3.567 123.636 119.950 0.197 0.000 2.399 280 F HA 0.566 5.091 4.527 -0.004 0.000 0.334 280 F C -1.996 173.967 175.800 0.272 0.000 1.097 280 F CA -2.799 55.372 58.000 0.285 0.000 1.076 280 F CB 0.493 39.681 39.000 0.313 0.000 1.162 280 F HN -0.147 nan 8.300 nan 0.000 0.495 281 P HA 0.284 nan 4.420 nan 0.000 0.278 281 P C -0.944 176.587 177.300 0.385 0.000 1.258 281 P CA -0.327 62.974 63.100 0.335 0.000 0.811 281 P CB 1.704 33.546 31.700 0.237 0.000 1.063 282 V N -1.080 118.987 119.914 0.255 0.000 2.863 282 V HA 0.558 4.676 4.120 -0.004 0.000 0.307 282 V C 0.160 176.363 176.094 0.182 0.000 1.061 282 V CA -0.710 61.730 62.300 0.233 0.000 1.024 282 V CB 0.646 32.556 31.823 0.144 0.000 1.049 282 V HN 0.307 nan 8.190 nan 0.000 0.471 283 I N 2.230 122.899 120.570 0.166 0.000 2.466 283 I HA 0.511 4.679 4.170 -0.004 0.000 0.289 283 I C -0.202 175.929 176.117 0.024 0.000 1.026 283 I CA -0.193 61.149 61.300 0.069 0.000 1.078 283 I CB 2.110 40.129 38.000 0.032 0.000 1.249 283 I HN 0.693 nan 8.210 nan 0.000 0.429 284 S N 6.834 122.516 115.700 -0.030 0.000 2.482 284 S HA 0.677 5.145 4.470 -0.004 0.000 0.303 284 S C -0.527 173.991 174.600 -0.138 0.000 1.091 284 S CA -0.647 57.490 58.200 -0.106 0.000 1.057 284 S CB 1.618 64.736 63.200 -0.137 0.000 1.031 284 S HN 0.351 nan 8.310 nan 0.000 0.485 285 L N 3.288 124.367 121.223 -0.240 0.000 2.333 285 L HA 0.515 4.853 4.340 -0.004 0.000 0.280 285 L C -1.382 175.262 176.870 -0.376 0.000 1.004 285 L CA -0.812 53.870 54.840 -0.263 0.000 0.820 285 L CB 0.902 42.785 42.059 -0.294 0.000 1.247 285 L HN 0.607 nan 8.230 nan 0.000 0.416 286 Y N 3.713 123.763 120.300 -0.416 0.000 2.320 286 Y HA 0.525 5.073 4.550 -0.003 0.000 0.334 286 Y C 0.115 175.723 175.900 -0.486 0.000 1.055 286 Y CA -0.332 57.492 58.100 -0.460 0.000 1.143 286 Y CB 1.260 39.507 38.460 -0.354 0.000 1.193 286 Y HN 0.345 nan 8.280 nan 0.000 0.477 287 L N 4.027 124.869 121.223 -0.635 0.000 2.330 287 L HA 0.500 4.837 4.340 -0.004 0.000 0.271 287 L C 0.038 176.679 176.870 -0.382 0.000 1.013 287 L CA -1.164 53.332 54.840 -0.573 0.000 0.816 287 L CB 1.811 43.353 42.059 -0.862 0.000 1.287 287 L HN 0.600 nan 8.230 nan 0.000 0.435 288 M N 1.242 120.771 119.600 -0.118 0.000 2.251 288 M HA 0.204 4.682 4.480 -0.004 0.000 0.343 288 M C 0.444 176.839 176.300 0.160 0.000 1.245 288 M CA 0.350 55.671 55.300 0.035 0.000 1.061 288 M CB 0.748 33.392 32.600 0.073 0.000 1.723 288 M HN 0.725 nan 8.290 nan 0.000 0.449 289 G N 3.052 112.000 108.800 0.247 0.000 2.532 289 G HA2 0.244 4.202 3.960 -0.004 0.000 0.291 289 G HA3 0.244 4.202 3.960 -0.004 0.000 0.291 289 G C -0.048 175.018 174.900 0.277 0.000 1.349 289 G CA -0.428 44.912 45.100 0.401 0.000 1.038 289 G HN 0.881 nan 8.290 nan 0.000 0.518 290 E N -1.572 118.781 120.200 0.254 0.000 2.478 290 E HA 0.119 4.467 4.350 -0.004 0.000 0.194 290 E C 0.040 176.708 176.600 0.113 0.000 1.045 290 E CA 0.053 56.547 56.400 0.156 0.000 0.868 290 E CB 0.689 30.456 29.700 0.112 0.000 0.885 290 E HN 0.037 nan 8.360 nan 0.000 0.505 291 V N 1.299 121.291 119.914 0.131 0.000 2.715 291 V HA 0.120 4.238 4.120 -0.004 0.000 0.310 291 V C 0.293 176.447 176.094 0.100 0.000 1.054 291 V CA -0.790 61.569 62.300 0.098 0.000 0.928 291 V CB 2.015 33.895 31.823 0.095 0.000 1.007 291 V HN 0.017 nan 8.190 nan 0.000 0.437 292 T N 4.629 119.228 114.554 0.075 0.000 2.933 292 T HA 0.003 4.351 4.350 -0.004 0.000 0.306 292 T C 0.929 175.675 174.700 0.077 0.000 1.045 292 T CA 0.605 62.746 62.100 0.068 0.000 1.143 292 T CB -0.274 68.624 68.868 0.050 0.000 1.003 292 T HN 0.848 nan 8.240 nan 0.000 0.540 293 N N 0.569 119.315 118.700 0.076 0.000 2.713 293 N HA -0.159 4.579 4.740 -0.004 0.000 0.251 293 N C -0.076 175.497 175.510 0.105 0.000 1.117 293 N CA 0.981 54.078 53.050 0.078 0.000 0.770 293 N CB -0.530 37.995 38.487 0.062 0.000 1.137 293 N HN 0.758 nan 8.380 nan 0.000 0.566 294 Q N 1.008 120.888 119.800 0.132 0.000 2.312 294 Q HA 0.574 4.912 4.340 -0.004 0.000 0.263 294 Q C -0.434 175.699 176.000 0.222 0.000 0.995 294 Q CA -0.209 55.702 55.803 0.179 0.000 0.853 294 Q CB 1.865 30.717 28.738 0.191 0.000 1.300 294 Q HN 0.297 nan 8.270 nan 0.000 0.448 295 S N 2.659 118.515 115.700 0.259 0.000 2.720 295 S HA 0.885 5.353 4.470 -0.004 0.000 0.287 295 S C -0.770 174.023 174.600 0.323 0.000 1.168 295 S CA -0.669 57.681 58.200 0.250 0.000 0.832 295 S CB 1.343 64.645 63.200 0.169 0.000 1.166 295 S HN 0.608 nan 8.310 nan 0.000 0.493 296 F N -1.356 118.613 119.950 0.031 0.000 2.685 296 F HA 0.886 5.411 4.527 -0.004 0.000 0.315 296 F C -0.854 174.725 175.800 -0.369 0.000 1.126 296 F CA -1.276 56.593 58.000 -0.219 0.000 0.950 296 F CB 1.355 40.012 39.000 -0.572 0.000 1.360 296 F HN 0.970 nan 8.300 nan 0.000 0.469 297 R N 1.998 122.218 120.500 -0.465 0.000 2.744 297 R HA 0.832 5.169 4.340 -0.004 0.000 0.279 297 R C -1.613 174.394 176.300 -0.488 0.000 0.977 297 R CA -0.933 54.671 56.100 -0.825 0.000 0.906 297 R CB 2.513 31.903 30.300 -1.517 0.000 1.197 297 R HN 0.999 nan 8.270 nan 0.000 0.463 298 I N -0.672 119.581 120.570 -0.528 0.000 2.441 298 I HA 0.572 4.740 4.170 -0.004 0.000 0.295 298 I C -1.075 174.946 176.117 -0.161 0.000 0.994 298 I CA -0.750 60.307 61.300 -0.406 0.000 1.144 298 I CB 2.554 40.010 38.000 -0.906 0.000 1.314 298 I HN 0.538 nan 8.210 nan 0.000 0.445 299 T N 7.158 121.772 114.554 0.100 0.000 2.841 299 T HA 0.605 4.952 4.350 -0.004 0.000 0.285 299 T C -0.136 174.674 174.700 0.183 0.000 0.991 299 T CA -0.445 61.715 62.100 0.101 0.000 0.966 299 T CB 1.474 70.357 68.868 0.025 0.000 0.962 299 T HN 0.650 nan 8.240 nan 0.000 0.438 300 I N 0.787 121.449 120.570 0.154 0.000 2.822 300 I HA 0.736 4.904 4.170 -0.004 0.000 0.312 300 I C -0.802 175.380 176.117 0.108 0.000 1.011 300 I CA -1.342 60.011 61.300 0.088 0.000 1.105 300 I CB 1.148 39.228 38.000 0.134 0.000 1.291 300 I HN 0.410 nan 8.210 nan 0.000 0.474 301 L N 2.288 123.522 121.223 0.018 0.000 2.335 301 L HA 0.521 4.859 4.340 -0.004 0.000 0.268 301 L C -1.550 175.170 176.870 -0.251 0.000 1.016 301 L CA -1.746 53.078 54.840 -0.027 0.000 0.805 301 L CB 1.265 43.272 42.059 -0.087 0.000 1.311 301 L HN 0.427 nan 8.230 nan 0.000 0.456 302 P HA -0.141 nan 4.420 nan 0.000 0.222 302 P C 0.882 177.780 177.300 -0.670 0.000 1.147 302 P CA 1.107 63.616 63.100 -0.984 0.000 0.790 302 P CB 0.308 31.844 31.700 -0.273 0.000 0.780 303 Q N -0.425 118.978 119.800 -0.663 0.000 2.291 303 Q HA -0.158 4.180 4.340 -0.004 0.000 0.206 303 Q C 2.242 178.018 176.000 -0.374 0.000 0.976 303 Q CA 1.450 56.747 55.803 -0.842 0.000 0.875 303 Q CB -0.449 27.679 28.738 -1.016 0.000 0.927 303 Q HN 0.291 nan 8.270 nan 0.000 0.450 304 Q N -1.502 118.128 119.800 -0.283 0.000 2.165 304 Q HA -0.047 4.291 4.340 -0.004 0.000 0.197 304 Q C 1.227 177.216 176.000 -0.019 0.000 0.952 304 Q CA 0.972 56.711 55.803 -0.106 0.000 0.848 304 Q CB 0.056 28.763 28.738 -0.053 0.000 0.931 304 Q HN 0.684 nan 8.270 nan 0.000 0.470 305 Y N -1.586 118.700 120.300 -0.023 0.000 2.490 305 Y HA 0.397 4.945 4.550 -0.003 0.000 0.281 305 Y C -0.206 175.663 175.900 -0.052 0.000 1.174 305 Y CA -0.264 57.798 58.100 -0.063 0.000 1.295 305 Y CB -0.033 38.373 38.460 -0.090 0.000 1.062 305 Y HN -0.169 nan 8.280 nan 0.000 0.522 306 L N 3.292 124.489 121.223 -0.045 0.000 2.301 306 L HA 0.494 4.832 4.340 -0.004 0.000 0.278 306 L C -0.419 176.603 176.870 0.253 0.000 1.022 306 L CA -0.527 54.365 54.840 0.087 0.000 0.854 306 L CB 1.193 43.182 42.059 -0.117 0.000 1.226 306 L HN 0.086 nan 8.230 nan 0.000 0.429 307 R N 3.537 124.211 120.500 0.290 0.000 2.368 307 R HA 0.439 4.777 4.340 -0.004 0.000 0.302 307 R C -2.458 174.032 176.300 0.316 0.000 1.002 307 R CA -1.862 54.412 56.100 0.290 0.000 0.929 307 R CB 1.176 31.563 30.300 0.146 0.000 1.073 307 R HN 0.237 nan 8.270 nan 0.000 0.464 308 P HA 0.001 nan 4.420 nan 0.000 0.268 308 P C -0.806 176.456 177.300 -0.063 0.000 1.205 308 P CA -0.137 62.897 63.100 -0.110 0.000 0.771 308 P CB 0.671 32.337 31.700 -0.056 0.000 0.858 309 V N 3.350 123.193 119.914 -0.118 0.000 2.357 309 V HA 0.118 4.235 4.120 -0.004 0.000 0.284 309 V C 0.559 176.615 176.094 -0.064 0.000 1.018 309 V CA -0.815 61.452 62.300 -0.055 0.000 0.841 309 V CB 0.949 32.754 31.823 -0.030 0.000 0.991 309 V HN 0.557 nan 8.190 nan 0.000 0.437 310 E N 4.334 124.507 120.200 -0.046 0.000 3.622 310 E HA -0.201 4.147 4.350 -0.004 0.000 0.240 310 E C 0.338 176.911 176.600 -0.043 0.000 0.889 310 E CA 0.476 56.850 56.400 -0.043 0.000 0.938 310 E CB -0.138 29.539 29.700 -0.040 0.000 0.871 310 E HN 0.773 nan 8.360 nan 0.000 0.576 311 D N 2.765 123.138 120.400 -0.046 0.000 2.563 311 D HA -0.123 4.515 4.640 -0.004 0.000 0.229 311 D C 1.627 177.909 176.300 -0.030 0.000 1.159 311 D CA 0.702 54.678 54.000 -0.040 0.000 0.869 311 D CB 0.941 41.722 40.800 -0.032 0.000 1.203 311 D HN 0.325 nan 8.370 nan 0.000 0.478 312 V N 2.005 121.903 119.914 -0.026 0.000 2.469 312 V HA 0.020 4.138 4.120 -0.004 0.000 0.251 312 V C 0.967 177.051 176.094 -0.017 0.000 1.064 312 V CA 1.764 64.052 62.300 -0.021 0.000 1.066 312 V CB -0.847 30.965 31.823 -0.018 0.000 0.667 312 V HN 0.829 nan 8.190 nan 0.000 0.461 313 A N -0.149 122.661 122.820 -0.016 0.000 1.778 313 A HA 0.430 4.748 4.320 -0.004 0.000 0.236 313 A C 0.521 178.099 177.584 -0.010 0.000 2.310 313 A CA 0.373 52.402 52.037 -0.013 0.000 2.051 313 A CB -1.378 17.615 19.000 -0.011 0.000 0.492 313 A HN 1.976 nan 8.150 nan 0.000 0.946 314 T N -1.140 113.408 114.554 -0.011 0.000 3.626 314 T HA -0.098 4.250 4.350 -0.004 0.000 0.393 314 T C 0.490 175.187 174.700 -0.004 0.000 0.765 314 T CA 1.377 63.473 62.100 -0.007 0.000 2.006 314 T CB -2.772 66.093 68.868 -0.005 0.000 1.739 314 T HN 2.367 nan 8.240 nan 0.000 0.720 315 S N 0.009 115.706 115.700 -0.005 0.000 2.719 315 S HA 0.524 4.992 4.470 -0.004 0.000 0.285 315 S C 0.738 175.341 174.600 0.005 0.000 1.137 315 S CA -0.931 57.268 58.200 -0.002 0.000 1.012 315 S CB 1.345 64.542 63.200 -0.006 0.000 1.134 315 S HN 0.580 nan 8.310 nan 0.000 0.544 316 Q N 0.276 120.082 119.800 0.009 0.000 2.228 316 Q HA 0.259 4.597 4.340 -0.004 0.000 0.211 316 Q C -1.120 174.898 176.000 0.030 0.000 0.890 316 Q CA 0.091 55.906 55.803 0.020 0.000 0.953 316 Q CB -0.219 28.530 28.738 0.019 0.000 1.053 316 Q HN 0.612 nan 8.270 nan 0.000 0.471 317 D N 0.338 120.751 120.400 0.022 0.000 2.629 317 D HA 0.187 4.825 4.640 -0.004 0.000 0.250 317 D C -1.305 175.007 176.300 0.020 0.000 1.126 317 D CA -0.600 53.419 54.000 0.031 0.000 0.852 317 D CB 1.505 42.309 40.800 0.007 0.000 1.335 317 D HN -0.130 nan 8.370 nan 0.000 0.518 318 D N 1.730 122.172 120.400 0.069 0.000 2.456 318 D HA 0.215 4.853 4.640 -0.004 0.000 0.219 318 D C -0.520 175.733 176.300 -0.078 0.000 1.126 318 D CA -0.268 53.724 54.000 -0.013 0.000 0.890 318 D CB 0.430 41.328 40.800 0.162 0.000 1.025 318 D HN 0.274 nan 8.370 nan 0.000 0.511 319 c N 2.936 121.407 118.600 -0.215 0.000 2.388 319 c HA 0.477 5.045 4.570 -0.004 0.000 0.362 319 c C -0.133 173.778 174.090 -0.299 0.000 1.266 319 c CA -0.614 55.640 56.329 -0.125 0.000 2.028 319 c CB -0.853 41.619 42.510 -0.063 0.000 2.440 319 c HN 0.480 nan 8.230 nan 0.000 0.547 320 Y N 0.789 121.220 120.300 0.219 0.000 2.536 320 Y HA 0.569 5.117 4.550 -0.004 0.000 0.347 320 Y C 0.099 176.151 175.900 0.252 0.000 1.000 320 Y CA -0.833 57.412 58.100 0.241 0.000 1.051 320 Y CB 1.314 39.956 38.460 0.303 0.000 1.259 320 Y HN 0.536 nan 8.280 nan 0.000 0.468 321 K N 2.002 122.608 120.400 0.343 0.000 2.324 321 K HA 0.409 4.727 4.320 -0.004 0.000 0.253 321 K C -1.629 175.046 176.600 0.126 0.000 0.932 321 K CA -0.727 55.676 56.287 0.193 0.000 0.799 321 K CB 1.087 33.655 32.500 0.113 0.000 1.154 321 K HN 0.605 nan 8.250 nan 0.000 0.425 322 F N 3.619 123.383 119.950 -0.310 0.000 2.466 322 F HA 0.289 4.814 4.527 -0.004 0.000 0.363 322 F C 0.227 175.988 175.800 -0.064 0.000 1.109 322 F CA -0.307 57.499 58.000 -0.323 0.000 1.161 322 F CB 0.750 39.284 39.000 -0.777 0.000 1.117 322 F HN 0.644 nan 8.300 nan 0.000 0.539 323 A N 7.857 130.481 122.820 -0.325 0.000 2.640 323 A HA 0.369 4.687 4.320 -0.004 0.000 0.282 323 A C 0.155 177.531 177.584 -0.346 0.000 1.357 323 A CA -0.226 51.668 52.037 -0.237 0.000 0.946 323 A CB -1.088 17.875 19.000 -0.061 0.000 1.065 323 A HN 0.637 nan 8.150 nan 0.000 0.541 324 I N 1.497 121.641 120.570 -0.709 0.000 2.362 324 I HA 0.341 4.509 4.170 -0.004 0.000 0.289 324 I C 0.169 176.288 176.117 0.003 0.000 0.994 324 I CA -0.240 60.825 61.300 -0.392 0.000 1.158 324 I CB 1.947 39.614 38.000 -0.555 0.000 1.315 324 I HN 0.361 nan 8.210 nan 0.000 0.451 325 S N 4.815 120.524 115.700 0.015 0.000 2.732 325 S HA 0.610 5.078 4.470 -0.004 0.000 0.293 325 S C -0.887 173.454 174.600 -0.433 0.000 1.159 325 S CA -0.970 57.112 58.200 -0.197 0.000 0.847 325 S CB 1.813 64.915 63.200 -0.163 0.000 1.169 325 S HN 0.606 nan 8.310 nan 0.000 0.501 326 Q N 0.068 119.402 119.800 -0.777 0.000 2.221 326 Q HA 0.778 5.116 4.340 -0.004 0.000 0.242 326 Q C -0.489 175.370 176.000 -0.233 0.000 0.940 326 Q CA -0.723 54.766 55.803 -0.524 0.000 0.896 326 Q CB 1.435 29.795 28.738 -0.631 0.000 1.226 326 Q HN 0.668 nan 8.270 nan 0.000 0.463 327 S N -0.042 115.581 115.700 -0.127 0.000 2.588 327 S HA 0.433 4.901 4.470 -0.004 0.000 0.275 327 S C -0.420 174.146 174.600 -0.058 0.000 1.130 327 S CA -0.162 57.987 58.200 -0.085 0.000 0.855 327 S CB 1.763 64.918 63.200 -0.074 0.000 1.116 327 S HN 0.810 nan 8.310 nan 0.000 0.472 328 S N 0.451 116.114 115.700 -0.061 0.000 2.629 328 S HA 0.176 4.644 4.470 -0.004 0.000 0.236 328 S C 0.626 175.163 174.600 -0.105 0.000 1.010 328 S CA 0.444 58.610 58.200 -0.055 0.000 0.981 328 S CB -0.166 63.014 63.200 -0.033 0.000 0.919 328 S HN 0.998 nan 8.310 nan 0.000 0.514 329 T N -1.658 112.822 114.554 -0.123 0.000 3.331 329 T HA 0.636 4.984 4.350 -0.004 0.000 0.282 329 T C 0.845 175.429 174.700 -0.193 0.000 1.010 329 T CA 0.043 62.044 62.100 -0.165 0.000 0.928 329 T CB 0.011 68.794 68.868 -0.142 0.000 1.154 329 T HN 1.290 nan 8.240 nan 0.000 0.516 330 G N 1.081 109.776 108.800 -0.175 0.000 2.631 330 G HA2 -0.033 3.925 3.960 -0.004 0.000 0.504 330 G HA3 -0.033 3.925 3.960 -0.004 0.000 0.504 330 G C -0.498 174.359 174.900 -0.071 0.000 1.306 330 G CA -0.651 44.370 45.100 -0.131 0.000 0.897 330 G HN 0.495 nan 8.290 nan 0.000 0.520 331 T N 0.159 114.694 114.554 -0.031 0.000 2.832 331 T HA 0.510 4.858 4.350 -0.004 0.000 0.296 331 T C 0.257 174.934 174.700 -0.037 0.000 0.968 331 T CA 0.016 62.109 62.100 -0.011 0.000 1.107 331 T CB 1.416 70.298 68.868 0.023 0.000 0.916 331 T HN 1.085 nan 8.240 nan 0.000 0.517 332 V N 5.329 125.224 119.914 -0.031 0.000 2.349 332 V HA 0.300 4.418 4.120 -0.004 0.000 0.284 332 V C 0.002 176.100 176.094 0.007 0.000 1.014 332 V CA -0.648 61.634 62.300 -0.030 0.000 0.826 332 V CB 1.180 32.973 31.823 -0.049 0.000 1.009 332 V HN 0.914 nan 8.190 nan 0.000 0.431 333 M N 4.673 124.294 119.600 0.035 0.000 2.725 333 M HA 0.356 4.834 4.480 -0.004 0.000 0.322 333 M C 1.060 177.416 176.300 0.092 0.000 1.393 333 M CA 0.148 55.487 55.300 0.065 0.000 1.452 333 M CB 0.377 33.029 32.600 0.087 0.000 1.242 333 M HN 0.764 nan 8.290 nan 0.000 0.487 334 G N 0.790 109.634 108.800 0.072 0.000 2.546 334 G HA2 0.453 4.411 3.960 -0.004 0.000 0.239 334 G HA3 0.453 4.411 3.960 -0.004 0.000 0.239 334 G C 0.971 175.933 174.900 0.103 0.000 1.476 334 G CA 0.102 45.251 45.100 0.080 0.000 1.064 334 G HN 0.658 nan 8.290 nan 0.000 0.561 335 A N -1.005 121.877 122.820 0.104 0.000 1.948 335 A HA -0.074 4.244 4.320 -0.004 0.000 0.220 335 A C 2.627 180.280 177.584 0.116 0.000 1.177 335 A CA 3.189 55.302 52.037 0.125 0.000 0.636 335 A CB -1.113 17.996 19.000 0.182 0.000 0.815 335 A HN 1.346 nan 8.150 nan 0.000 0.449 336 V N -2.206 117.767 119.914 0.098 0.000 2.568 336 V HA -0.216 3.902 4.120 -0.004 0.000 0.253 336 V C 2.044 178.206 176.094 0.114 0.000 1.072 336 V CA 1.918 64.273 62.300 0.092 0.000 1.084 336 V CB -0.808 31.061 31.823 0.076 0.000 0.676 336 V HN 0.443 nan 8.190 nan 0.000 0.469 337 I N -0.345 120.314 120.570 0.149 0.000 2.385 337 I HA -0.010 4.158 4.170 -0.004 0.000 0.244 337 I C 2.706 179.027 176.117 0.339 0.000 1.089 337 I CA 1.757 63.206 61.300 0.248 0.000 1.410 337 I CB -0.774 37.357 38.000 0.219 0.000 1.117 337 I HN 0.306 nan 8.210 nan 0.000 0.429 338 M N 0.283 120.037 119.600 0.257 0.000 2.202 338 M HA -0.218 4.259 4.480 -0.004 0.000 0.262 338 M C 1.815 178.185 176.300 0.117 0.000 1.063 338 M CA 1.646 57.084 55.300 0.231 0.000 1.097 338 M CB -0.579 32.094 32.600 0.122 0.000 1.382 338 M HN 0.217 nan 8.290 nan 0.000 0.413 339 E N -0.082 120.144 120.200 0.044 0.000 2.409 339 E HA -0.095 4.253 4.350 -0.004 0.000 0.198 339 E C 1.878 178.416 176.600 -0.104 0.000 1.024 339 E CA 0.707 57.099 56.400 -0.013 0.000 0.861 339 E CB -0.164 29.561 29.700 0.041 0.000 0.788 339 E HN 0.620 nan 8.360 nan 0.000 0.521 340 G N -0.171 108.438 108.800 -0.318 0.000 2.939 340 G HA2 0.129 4.087 3.960 -0.004 0.000 0.210 340 G HA3 0.129 4.087 3.960 -0.004 0.000 0.210 340 G C 0.099 174.293 174.900 -1.178 0.000 1.160 340 G CA -0.042 44.559 45.100 -0.832 0.000 0.770 340 G HN 0.005 nan 8.290 nan 0.000 0.543 341 F N -2.556 117.414 119.950 0.034 0.000 2.692 341 F HA 0.494 5.019 4.527 -0.003 0.000 0.320 341 F C -1.144 174.711 175.800 0.092 0.000 1.123 341 F CA -1.901 56.135 58.000 0.061 0.000 0.961 341 F CB 1.215 40.294 39.000 0.131 0.000 1.383 341 F HN -0.137 nan 8.300 nan 0.000 0.483 342 Y N 1.925 122.309 120.300 0.140 0.000 2.353 342 Y HA 0.687 5.235 4.550 -0.003 0.000 0.340 342 Y C -1.114 174.680 175.900 -0.176 0.000 0.972 342 Y CA -1.599 56.494 58.100 -0.011 0.000 1.157 342 Y CB 0.871 39.334 38.460 0.004 0.000 1.157 342 Y HN 0.322 nan 8.280 nan 0.000 0.495 343 V N 7.530 127.171 119.914 -0.456 0.000 2.384 343 V HA 0.350 4.467 4.120 -0.004 0.000 0.287 343 V C -0.591 174.948 176.094 -0.925 0.000 1.020 343 V CA -0.978 60.830 62.300 -0.821 0.000 0.850 343 V CB 1.302 32.686 31.823 -0.731 0.000 0.987 343 V HN 0.561 nan 8.190 nan 0.000 0.436 344 V N 5.810 125.116 119.914 -1.014 0.000 2.350 344 V HA 0.390 4.507 4.120 -0.004 0.000 0.276 344 V C -0.326 175.297 176.094 -0.786 0.000 1.028 344 V CA -0.267 61.573 62.300 -0.768 0.000 0.860 344 V CB 0.915 32.408 31.823 -0.549 0.000 0.990 344 V HN 0.714 nan 8.190 nan 0.000 0.453 345 F N 2.915 122.383 119.950 -0.803 0.000 2.499 345 F HA 0.267 4.792 4.527 -0.004 0.000 0.353 345 F C 0.866 176.330 175.800 -0.561 0.000 1.196 345 F CA -0.419 57.050 58.000 -0.884 0.000 1.244 345 F CB 0.387 38.303 39.000 -1.807 0.000 1.577 345 F HN 0.432 nan 8.300 nan 0.000 0.614 346 D N 2.756 123.054 120.400 -0.170 0.000 2.508 346 D HA 0.086 4.724 4.640 -0.004 0.000 0.224 346 D C 1.419 177.750 176.300 0.052 0.000 1.171 346 D CA 0.118 54.089 54.000 -0.048 0.000 1.006 346 D CB 0.257 41.029 40.800 -0.047 0.000 1.073 346 D HN 0.432 nan 8.370 nan 0.000 0.513 347 R N 1.617 122.188 120.500 0.118 0.000 2.096 347 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 347 R C 2.132 178.546 176.300 0.191 0.000 1.127 347 R CA 1.379 57.633 56.100 0.257 0.000 0.968 347 R CB -0.038 30.462 30.300 0.333 0.000 0.861 347 R HN 0.364 nan 8.270 nan 0.000 0.440 348 A N 1.212 124.114 122.820 0.138 0.000 1.908 348 A HA -0.166 4.152 4.320 -0.004 0.000 0.218 348 A C 1.748 179.361 177.584 0.049 0.000 1.181 348 A CA 1.365 53.458 52.037 0.094 0.000 0.627 348 A CB -0.218 18.825 19.000 0.071 0.000 0.818 348 A HN 0.227 nan 8.150 nan 0.000 0.445 349 R N -1.548 118.962 120.500 0.017 0.000 2.507 349 R HA 0.208 4.546 4.340 -0.004 0.000 0.298 349 R C -0.062 176.239 176.300 0.001 0.000 0.999 349 R CA 0.118 56.204 56.100 -0.024 0.000 1.082 349 R CB 0.064 30.300 30.300 -0.106 0.000 1.246 349 R HN 0.481 nan 8.270 nan 0.000 0.553 350 K N 2.074 122.510 120.400 0.061 0.000 3.278 350 K HA -0.241 4.077 4.320 -0.004 0.000 0.270 350 K C -1.034 175.624 176.600 0.098 0.000 0.955 350 K CA 0.855 57.200 56.287 0.097 0.000 0.723 350 K CB -0.637 31.900 32.500 0.061 0.000 1.382 350 K HN 0.454 nan 8.250 nan 0.000 0.461 351 R N -0.219 120.338 120.500 0.094 0.000 2.734 351 R HA 0.638 4.976 4.340 -0.004 0.000 0.271 351 R C -0.945 175.419 176.300 0.107 0.000 1.021 351 R CA -1.165 55.006 56.100 0.117 0.000 0.893 351 R CB 1.150 31.485 30.300 0.058 0.000 1.244 351 R HN 0.073 nan 8.270 nan 0.000 0.464 352 I N 1.065 121.709 120.570 0.124 0.000 2.466 352 I HA 0.453 4.621 4.170 -0.004 0.000 0.289 352 I C -0.011 176.023 176.117 -0.138 0.000 1.026 352 I CA -0.906 60.297 61.300 -0.160 0.000 1.078 352 I CB 2.336 40.158 38.000 -0.297 0.000 1.249 352 I HN 0.883 nan 8.210 nan 0.000 0.429 353 G N 5.167 113.662 108.800 -0.510 0.000 2.389 353 G HA2 0.729 4.687 3.960 -0.004 0.000 0.328 353 G HA3 0.729 4.687 3.960 -0.004 0.000 0.328 353 G C -1.329 173.042 174.900 -0.882 0.000 1.133 353 G CA -0.212 44.321 45.100 -0.944 0.000 0.891 353 G HN 0.329 nan 8.290 nan 0.000 0.485 354 F N 0.247 119.841 119.950 -0.592 0.000 2.556 354 F HA 0.744 5.269 4.527 -0.004 0.000 0.314 354 F C 0.384 176.004 175.800 -0.300 0.000 1.106 354 F CA -0.547 57.210 58.000 -0.404 0.000 0.911 354 F CB 2.736 41.512 39.000 -0.374 0.000 1.190 354 F HN 0.737 nan 8.300 nan 0.000 0.448 355 A N 1.328 124.176 122.820 0.046 0.000 2.587 355 A HA 0.751 5.068 4.320 -0.004 0.000 0.293 355 A C -1.519 176.272 177.584 0.344 0.000 1.087 355 A CA -0.846 51.276 52.037 0.142 0.000 0.692 355 A CB 1.123 20.087 19.000 -0.059 0.000 1.291 355 A HN 0.451 nan 8.150 nan 0.000 0.407 356 V N 1.708 121.811 119.914 0.315 0.000 2.540 356 V HA 0.243 4.361 4.120 -0.004 0.000 0.297 356 V C 1.192 177.397 176.094 0.183 0.000 1.024 356 V CA 0.432 62.848 62.300 0.195 0.000 1.105 356 V CB 1.084 32.952 31.823 0.074 0.000 0.938 356 V HN 0.917 nan 8.190 nan 0.000 0.482 357 S N 4.161 119.907 115.700 0.077 0.000 2.549 357 S HA 0.363 4.831 4.470 -0.004 0.000 0.279 357 S C 1.244 175.948 174.600 0.173 0.000 1.321 357 S CA -0.132 58.152 58.200 0.140 0.000 1.054 357 S CB 1.201 64.457 63.200 0.093 0.000 0.899 357 S HN 0.988 nan 8.310 nan 0.000 0.497 358 A N 3.248 126.125 122.820 0.094 0.000 2.209 358 A HA 0.033 4.351 4.320 -0.004 0.000 0.212 358 A C 1.763 179.373 177.584 0.044 0.000 1.158 358 A CA 0.977 53.043 52.037 0.049 0.000 0.742 358 A CB -1.003 17.982 19.000 -0.025 0.000 0.790 358 A HN 1.227 nan 8.150 nan 0.000 0.472 359 c N -1.258 117.377 118.600 0.059 0.000 3.385 359 c HA 0.348 4.916 4.570 -0.004 0.000 0.288 359 c C 0.818 174.923 174.090 0.025 0.000 1.429 359 c CA -0.226 56.117 56.329 0.023 0.000 1.778 359 c CB -1.709 40.808 42.510 0.012 0.000 2.503 359 c HN 0.670 nan 8.230 nan 0.000 0.646 360 H N 0.948 119.999 119.070 -0.033 0.000 2.790 360 H HA 0.450 5.004 4.556 -0.003 0.000 0.358 360 H C -0.619 174.721 175.328 0.020 0.000 1.103 360 H CA 0.126 56.137 56.048 -0.063 0.000 1.426 360 H CB 0.725 30.384 29.762 -0.171 0.000 1.424 360 H HN 0.164 nan 8.280 nan 0.000 0.599 361 V N 6.255 126.086 119.914 -0.138 0.000 2.555 361 V HA 0.158 4.276 4.120 -0.004 0.000 0.286 361 V C 0.635 176.577 176.094 -0.253 0.000 1.044 361 V CA 0.199 62.361 62.300 -0.229 0.000 1.026 361 V CB 0.053 31.746 31.823 -0.216 0.000 0.981 361 V HN 1.046 nan 8.190 nan 0.000 0.480 362 H N 2.662 121.449 119.070 -0.472 0.000 2.905 362 H HA 0.642 5.196 4.556 -0.003 0.000 0.280 362 H C -1.403 173.711 175.328 -0.356 0.000 1.445 362 H CA -0.959 54.848 56.048 -0.402 0.000 1.165 362 H CB 1.647 31.216 29.762 -0.322 0.000 1.857 362 H HN 0.629 nan 8.280 nan 0.000 0.567 363 D N -1.531 118.691 120.400 -0.296 0.000 2.689 363 D HA 0.136 4.774 4.640 -0.004 0.000 0.255 363 D C 0.812 176.959 176.300 -0.256 0.000 1.113 363 D CA -0.527 53.271 54.000 -0.337 0.000 1.115 363 D CB 0.947 41.607 40.800 -0.234 0.000 1.334 363 D HN 0.716 nan 8.370 nan 0.000 0.621 364 E N -0.865 119.076 120.200 -0.432 0.000 2.511 364 E HA -0.007 4.341 4.350 -0.004 0.000 0.196 364 E C 0.451 176.872 176.600 -0.298 0.000 1.066 364 E CA 0.540 56.694 56.400 -0.411 0.000 0.871 364 E CB -0.462 28.913 29.700 -0.543 0.000 0.863 364 E HN 0.541 nan 8.360 nan 0.000 0.520 365 F N 0.425 120.407 119.950 0.053 0.000 2.637 365 F HA 0.371 4.895 4.527 -0.004 0.000 0.284 365 F C 1.263 177.103 175.800 0.067 0.000 1.105 365 F CA -0.647 57.388 58.000 0.057 0.000 1.356 365 F CB 0.652 39.686 39.000 0.057 0.000 1.096 365 F HN -0.227 nan 8.300 nan 0.000 0.616 366 R N -0.452 120.186 120.500 0.229 0.000 2.808 366 R HA 0.570 4.908 4.340 -0.004 0.000 0.272 366 R C -1.055 175.331 176.300 0.143 0.000 0.995 366 R CA -0.567 55.632 56.100 0.165 0.000 0.917 366 R CB 2.319 32.712 30.300 0.154 0.000 1.217 366 R HN -0.196 nan 8.270 nan 0.000 0.471 367 T N -0.171 114.443 114.554 0.101 0.000 2.900 367 T HA 0.626 4.974 4.350 -0.004 0.000 0.303 367 T C -0.934 173.789 174.700 0.038 0.000 1.142 367 T CA -0.420 61.732 62.100 0.088 0.000 1.007 367 T CB 1.572 70.419 68.868 -0.035 0.000 1.156 367 T HN 0.677 nan 8.240 nan 0.000 0.490 368 A N 1.811 124.597 122.820 -0.057 0.000 2.406 368 A HA 0.761 5.078 4.320 -0.004 0.000 0.243 368 A C 0.429 177.920 177.584 -0.154 0.000 1.082 368 A CA 0.213 52.089 52.037 -0.267 0.000 0.786 368 A CB -0.343 18.184 19.000 -0.788 0.000 1.029 368 A HN 1.502 nan 8.150 nan 0.000 0.495 369 A N 0.086 122.925 122.820 0.032 0.000 2.587 369 A HA 0.668 4.986 4.320 -0.004 0.000 0.293 369 A C -1.293 176.387 177.584 0.161 0.000 1.087 369 A CA -0.415 51.672 52.037 0.084 0.000 0.692 369 A CB 1.485 20.509 19.000 0.038 0.000 1.291 369 A HN 1.433 nan 8.150 nan 0.000 0.407 370 V N 1.659 121.628 119.914 0.092 0.000 2.488 370 V HA 0.490 4.608 4.120 -0.004 0.000 0.293 370 V C -0.597 175.424 176.094 -0.122 0.000 1.027 370 V CA -0.292 62.001 62.300 -0.012 0.000 0.862 370 V CB 1.153 33.020 31.823 0.073 0.000 1.008 370 V HN 0.947 nan 8.190 nan 0.000 0.428 371 E N 2.350 122.400 120.200 -0.251 0.000 2.343 371 E HA 0.889 5.237 4.350 -0.004 0.000 0.270 371 E C -0.033 176.218 176.600 -0.581 0.000 0.895 371 E CA -0.755 55.463 56.400 -0.303 0.000 0.767 371 E CB 3.022 32.698 29.700 -0.039 0.000 1.248 371 E HN 0.860 nan 8.360 nan 0.000 0.440 372 G N 1.261 109.568 108.800 -0.821 0.000 2.349 372 G HA2 0.392 4.350 3.960 -0.004 0.000 0.294 372 G HA3 0.392 4.350 3.960 -0.004 0.000 0.294 372 G C -2.975 171.585 174.900 -0.566 0.000 1.380 372 G CA -0.748 43.695 45.100 -1.094 0.000 0.811 372 G HN 0.384 nan 8.290 nan 0.000 0.519 373 P HA 0.794 nan 4.420 nan 0.000 0.283 373 P C -1.469 175.498 177.300 -0.555 0.000 1.278 373 P CA -0.548 62.381 63.100 -0.285 0.000 0.834 373 P CB 1.640 33.434 31.700 0.157 0.000 1.150 374 F N -1.425 118.556 119.950 0.053 0.000 2.611 374 F HA 0.398 4.923 4.527 -0.004 0.000 0.324 374 F C -0.005 175.844 175.800 0.081 0.000 1.061 374 F CA -1.066 56.981 58.000 0.079 0.000 0.954 374 F CB 1.882 40.971 39.000 0.149 0.000 1.301 374 F HN -0.090 nan 8.300 nan 0.000 0.482 375 V N 1.221 121.288 119.914 0.255 0.000 2.370 375 V HA 0.511 4.629 4.120 -0.004 0.000 0.279 375 V C -0.596 175.568 176.094 0.117 0.000 1.029 375 V CA -0.289 62.101 62.300 0.149 0.000 0.870 375 V CB 1.269 33.153 31.823 0.101 0.000 0.984 375 V HN 0.790 nan 8.190 nan 0.000 0.451 376 T N 6.456 121.066 114.554 0.093 0.000 2.965 376 T HA 0.532 4.880 4.350 -0.004 0.000 0.306 376 T C -0.389 174.337 174.700 0.042 0.000 0.991 376 T CA -0.411 61.717 62.100 0.046 0.000 1.001 376 T CB 0.900 69.792 68.868 0.040 0.000 0.984 376 T HN 0.311 nan 8.240 nan 0.000 0.446 377 L N 2.141 123.379 121.223 0.025 0.000 2.421 377 L HA 0.427 4.765 4.340 -0.004 0.000 0.263 377 L C 0.356 177.237 176.870 0.018 0.000 1.122 377 L CA -0.693 54.161 54.840 0.024 0.000 0.804 377 L CB 0.317 42.386 42.059 0.017 0.000 1.150 377 L HN 0.649 nan 8.230 nan 0.000 0.457 378 D N 0.994 121.406 120.400 0.021 0.000 2.751 378 D HA -0.225 4.413 4.640 -0.004 0.000 0.233 378 D C 1.097 177.411 176.300 0.024 0.000 1.149 378 D CA 0.842 54.853 54.000 0.019 0.000 0.682 378 D CB -0.568 40.237 40.800 0.009 0.000 1.068 378 D HN 0.587 nan 8.370 nan 0.000 0.429 379 M N -0.658 118.963 119.600 0.034 0.000 2.229 379 M HA -0.165 4.313 4.480 -0.004 0.000 0.264 379 M C 2.079 178.408 176.300 0.048 0.000 1.063 379 M CA 1.311 56.637 55.300 0.043 0.000 1.114 379 M CB -0.052 32.580 32.600 0.053 0.000 1.387 379 M HN -0.075 nan 8.290 nan 0.000 0.420 380 E N 0.998 121.224 120.200 0.044 0.000 2.118 380 E HA -0.188 4.159 4.350 -0.004 0.000 0.195 380 E C 1.387 178.012 176.600 0.042 0.000 0.992 380 E CA 1.279 57.706 56.400 0.043 0.000 0.804 380 E CB -0.144 29.576 29.700 0.033 0.000 0.741 380 E HN 0.400 nan 8.360 nan 0.000 0.458 381 D N -0.796 119.624 120.400 0.034 0.000 2.309 381 D HA -0.126 4.512 4.640 -0.004 0.000 0.212 381 D C 1.574 177.901 176.300 0.046 0.000 0.968 381 D CA 0.622 54.640 54.000 0.031 0.000 0.882 381 D CB -0.248 40.562 40.800 0.017 0.000 0.918 381 D HN 0.304 nan 8.370 nan 0.000 0.503 382 c N 1.095 119.727 118.600 0.054 0.000 2.432 382 c HA 0.085 4.652 4.570 -0.004 0.000 0.282 382 c C 1.738 175.896 174.090 0.113 0.000 1.388 382 c CA -0.031 56.340 56.329 0.071 0.000 1.777 382 c CB -1.145 41.412 42.510 0.078 0.000 1.882 382 c HN 0.232 nan 8.230 nan 0.000 0.520 383 G N -1.371 107.498 108.800 0.116 0.000 2.503 383 G HA2 0.376 4.334 3.960 -0.004 0.000 0.257 383 G HA3 0.376 4.334 3.960 -0.004 0.000 0.257 383 G C -0.946 174.073 174.900 0.199 0.000 1.214 383 G CA -0.041 45.152 45.100 0.156 0.000 0.839 383 G HN 0.404 nan 8.290 nan 0.000 0.559 384 Y N 1.811 122.181 120.300 0.117 0.000 2.323 384 Y HA 0.425 4.974 4.550 -0.002 0.000 0.331 384 Y C 0.193 176.153 175.900 0.101 0.000 1.092 384 Y CA -1.044 57.136 58.100 0.133 0.000 1.150 384 Y CB 0.892 39.462 38.460 0.183 0.000 1.200 384 Y HN 0.477 nan 8.280 nan 0.000 0.472 385 N N 0.000 118.303 118.700 -0.662 0.000 1.763 385 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 385 N CA 0.000 52.714 53.050 -0.560 0.000 0.885 385 N CB 0.000 38.331 38.487 -0.259 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667