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 2vkm_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP LNQSEVLASV 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 0.000 176.655 176.600 0.091 0.000 1.382 1 E CA 0.000 56.443 56.400 0.072 0.000 0.976 1 E CB 0.000 29.743 29.700 0.072 0.000 0.812 2 M N 1.673 121.319 119.600 0.077 0.000 2.465 2 M HA 0.255 4.735 4.480 -0.000 0.000 0.249 2 M C 0.547 176.876 176.300 0.048 0.000 1.130 2 M CA 0.094 55.443 55.300 0.082 0.000 1.067 2 M CB 1.107 33.762 32.600 0.091 0.000 1.394 2 M HN -0.157 nan 8.290 nan 0.000 0.483 3 V N 2.744 122.674 119.914 0.027 0.000 2.673 3 V HA -0.091 4.029 4.120 -0.000 0.000 0.303 3 V C 0.277 176.356 176.094 -0.025 0.000 1.046 3 V CA 0.654 62.953 62.300 -0.001 0.000 1.126 3 V CB 0.246 32.062 31.823 -0.013 0.000 0.934 3 V HN 0.539 nan 8.190 nan 0.000 0.487 4 D N 2.672 123.050 120.400 -0.036 0.000 2.981 4 D HA -0.165 4.475 4.640 -0.000 0.000 0.223 4 D C 0.845 177.090 176.300 -0.091 0.000 1.151 4 D CA 1.229 55.192 54.000 -0.062 0.000 0.827 4 D CB -1.111 39.648 40.800 -0.068 0.000 1.101 4 D HN 0.932 nan 8.370 nan 0.000 0.426 5 N N 0.143 118.804 118.700 -0.065 0.000 2.383 5 N HA -0.000 4.740 4.740 -0.000 0.000 0.192 5 N C 0.347 175.814 175.510 -0.072 0.000 1.141 5 N CA 0.167 53.171 53.050 -0.077 0.000 0.851 5 N CB 0.144 38.648 38.487 0.027 0.000 0.976 5 N HN 0.351 nan 8.380 nan 0.000 0.465 6 L N -0.057 121.112 121.223 -0.090 0.000 2.330 6 L HA 0.557 4.897 4.340 -0.000 0.000 0.271 6 L C 0.414 177.154 176.870 -0.216 0.000 1.013 6 L CA -0.883 53.876 54.840 -0.134 0.000 0.816 6 L CB 1.761 43.777 42.059 -0.072 0.000 1.287 6 L HN -0.053 nan 8.230 nan 0.000 0.435 7 R N 0.190 120.402 120.500 -0.480 0.000 2.888 7 R HA 0.853 5.193 4.340 -0.000 0.000 0.264 7 R C -0.587 175.307 176.300 -0.677 0.000 1.045 7 R CA -0.593 55.177 56.100 -0.550 0.000 0.962 7 R CB 2.340 32.273 30.300 -0.611 0.000 1.210 7 R HN 0.855 nan 8.270 nan 0.000 0.479 8 G N 0.747 109.334 108.800 -0.354 0.000 2.331 8 G HA2 0.042 4.002 3.960 -0.000 0.000 0.402 8 G HA3 0.042 4.002 3.960 -0.000 0.000 0.402 8 G C -1.794 172.926 174.900 -0.299 0.000 1.275 8 G CA -0.519 44.422 45.100 -0.264 0.000 1.003 8 G HN 0.700 nan 8.290 nan 0.000 0.500 9 K N -1.668 118.439 120.400 -0.487 0.000 2.578 9 K HA 0.754 5.074 4.320 -0.000 0.000 0.287 9 K C -0.255 176.101 176.600 -0.407 0.000 1.010 9 K CA -0.568 55.509 56.287 -0.350 0.000 0.889 9 K CB 1.013 33.414 32.500 -0.164 0.000 1.514 9 K HN 0.806 nan 8.250 nan 0.000 0.424 10 S N -0.047 115.567 115.700 -0.143 0.000 2.558 10 S HA 0.303 4.773 4.470 -0.000 0.000 0.293 10 S C 1.201 175.765 174.600 -0.060 0.000 1.292 10 S CA 1.121 59.301 58.200 -0.034 0.000 1.063 10 S CB 0.290 63.507 63.200 0.029 0.000 0.831 10 S HN 1.079 nan 8.310 nan 0.000 0.499 11 G N 2.404 111.188 108.800 -0.027 0.000 2.320 11 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.242 11 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.242 11 G C 0.645 175.535 174.900 -0.017 0.000 1.033 11 G CA 0.624 45.717 45.100 -0.013 0.000 0.620 11 G HN 0.642 nan 8.290 nan 0.000 0.517 12 Q N -0.143 119.624 119.800 -0.056 0.000 2.316 12 Q HA 0.456 4.796 4.340 -0.000 0.000 0.235 12 Q C 0.966 177.049 176.000 0.137 0.000 0.863 12 Q CA 0.656 56.476 55.803 0.029 0.000 0.939 12 Q CB 1.509 30.254 28.738 0.012 0.000 1.108 12 Q HN 1.669 nan 8.270 nan 0.000 0.522 13 G N 0.482 109.221 108.800 -0.102 0.000 2.592 13 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.685 13 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.685 13 G C -1.603 173.132 174.900 -0.275 0.000 1.278 13 G CA -0.999 44.020 45.100 -0.136 0.000 0.822 13 G HN 0.102 nan 8.290 nan 0.000 0.652 14 Y N 0.746 121.029 120.300 -0.028 0.000 2.335 14 Y HA 0.674 5.224 4.550 -0.000 0.000 0.338 14 Y C 0.589 176.456 175.900 -0.055 0.000 0.977 14 Y CA -0.475 57.580 58.100 -0.076 0.000 1.114 14 Y CB 1.717 40.119 38.460 -0.097 0.000 1.182 14 Y HN 0.789 nan 8.280 nan 0.000 0.463 15 Y N 0.608 120.941 120.300 0.056 0.000 2.576 15 Y HA 0.835 5.385 4.550 -0.000 0.000 0.346 15 Y C -1.683 174.231 175.900 0.024 0.000 1.018 15 Y CA -1.745 56.357 58.100 0.003 0.000 1.050 15 Y CB 1.046 39.531 38.460 0.043 0.000 1.280 15 Y HN 0.386 nan 8.280 nan 0.000 0.474 16 V N 1.685 121.711 119.914 0.186 0.000 2.769 16 V HA 0.412 4.532 4.120 -0.000 0.000 0.312 16 V C -0.742 175.456 176.094 0.173 0.000 1.061 16 V CA -0.820 61.548 62.300 0.113 0.000 0.931 16 V CB 1.767 33.601 31.823 0.019 0.000 1.010 16 V HN 0.989 nan 8.190 nan 0.000 0.433 17 E N 5.407 125.709 120.200 0.171 0.000 2.313 17 E HA 0.499 4.849 4.350 -0.000 0.000 0.276 17 E C -0.839 175.804 176.600 0.072 0.000 1.031 17 E CA -0.253 56.238 56.400 0.151 0.000 0.857 17 E CB 0.899 30.711 29.700 0.187 0.000 1.040 17 E HN 0.699 nan 8.360 nan 0.000 0.408 18 M N 2.177 121.803 119.600 0.043 0.000 2.593 18 M HA 0.323 4.803 4.480 -0.000 0.000 0.290 18 M C -0.752 175.554 176.300 0.010 0.000 1.244 18 M CA -0.954 54.346 55.300 -0.000 0.000 0.857 18 M CB 2.533 35.112 32.600 -0.036 0.000 1.738 18 M HN 0.572 nan 8.290 nan 0.000 0.461 19 T N -0.295 114.261 114.554 0.003 0.000 2.863 19 T HA 0.834 5.184 4.350 -0.000 0.000 0.285 19 T C -0.713 173.989 174.700 0.004 0.000 1.009 19 T CA -0.777 61.324 62.100 0.002 0.000 0.989 19 T CB 1.521 70.391 68.868 0.004 0.000 1.004 19 T HN 0.666 nan 8.240 nan 0.000 0.455 20 V N -0.804 119.090 119.914 -0.034 0.000 2.789 20 V HA 0.991 5.111 4.120 -0.000 0.000 0.311 20 V C 0.558 176.655 176.094 0.004 0.000 1.073 20 V CA 0.059 62.314 62.300 -0.076 0.000 0.921 20 V CB 0.597 32.198 31.823 -0.370 0.000 1.009 20 V HN 1.969 nan 8.190 nan 0.000 0.426 21 G N 2.989 111.837 108.800 0.080 0.000 2.760 21 G HA2 0.129 4.089 3.960 -0.000 0.000 0.246 21 G HA3 0.129 4.089 3.960 -0.000 0.000 0.246 21 G C -0.381 174.584 174.900 0.108 0.000 1.359 21 G CA -0.272 44.924 45.100 0.160 0.000 0.861 21 G HN 1.823 nan 8.290 nan 0.000 0.541 22 S N 2.218 117.983 115.700 0.109 0.000 2.733 22 S HA 0.697 5.167 4.470 -0.000 0.000 0.294 22 S C -2.247 172.390 174.600 0.063 0.000 1.149 22 S CA -0.470 57.774 58.200 0.073 0.000 1.034 22 S CB 2.859 66.100 63.200 0.068 0.000 1.015 22 S HN 0.817 nan 8.310 nan 0.000 0.486 23 P HA 0.268 nan 4.420 nan 0.000 0.272 23 P C -2.908 174.417 177.300 0.041 0.000 1.240 23 P CA -1.535 61.587 63.100 0.036 0.000 0.791 23 P CB -0.826 30.887 31.700 0.022 0.000 0.978 24 P HA 0.091 nan 4.420 nan 0.000 0.263 24 P C -0.495 176.818 177.300 0.022 0.000 1.195 24 P CA 0.729 63.846 63.100 0.028 0.000 0.762 24 P CB 0.086 31.796 31.700 0.016 0.000 0.799 25 Q N 1.740 121.556 119.800 0.026 0.000 2.347 25 Q HA 0.292 4.632 4.340 -0.000 0.000 0.262 25 Q C -0.266 175.733 176.000 -0.002 0.000 0.980 25 Q CA -0.450 55.362 55.803 0.016 0.000 0.867 25 Q CB 1.108 29.877 28.738 0.053 0.000 1.242 25 Q HN 0.354 nan 8.270 nan 0.000 0.453 26 T N 3.666 118.217 114.554 -0.005 0.000 2.884 26 T HA 0.476 4.826 4.350 -0.000 0.000 0.298 26 T C -0.174 174.522 174.700 -0.006 0.000 0.998 26 T CA -0.054 62.046 62.100 -0.001 0.000 1.124 26 T CB 0.305 69.176 68.868 0.006 0.000 0.931 26 T HN 0.344 nan 8.240 nan 0.000 0.531 27 L N 2.942 124.168 121.223 0.005 0.000 2.465 27 L HA 0.452 4.792 4.340 -0.000 0.000 0.257 27 L C -0.338 176.552 176.870 0.033 0.000 0.988 27 L CA -1.035 53.808 54.840 0.005 0.000 0.827 27 L CB 2.374 44.433 42.059 0.000 0.000 1.397 27 L HN 0.563 nan 8.230 nan 0.000 0.410 28 N N 2.204 120.910 118.700 0.009 0.000 2.422 28 N HA 0.531 5.271 4.740 -0.000 0.000 0.266 28 N C -1.190 174.372 175.510 0.086 0.000 1.007 28 N CA -0.578 52.487 53.050 0.024 0.000 0.941 28 N CB 1.380 39.704 38.487 -0.273 0.000 1.115 28 N HN 0.245 nan 8.380 nan 0.000 0.492 29 I N 3.017 123.676 120.570 0.148 0.000 2.389 29 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 29 I C 0.056 176.212 176.117 0.066 0.000 0.999 29 I CA -0.743 60.633 61.300 0.127 0.000 1.129 29 I CB 1.357 39.421 38.000 0.107 0.000 1.288 29 I HN 0.463 nan 8.210 nan 0.000 0.444 30 L N 7.072 128.226 121.223 -0.114 0.000 2.455 30 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 30 L C -0.241 176.500 176.870 -0.214 0.000 1.174 30 L CA 0.060 54.697 54.840 -0.339 0.000 0.869 30 L CB 0.829 42.270 42.059 -1.029 0.000 1.130 30 L HN 0.332 nan 8.230 nan 0.000 0.474 31 V N 4.834 124.655 119.914 -0.155 0.000 2.408 31 V HA 0.193 4.313 4.120 -0.000 0.000 0.267 31 V C -0.377 175.617 176.094 -0.167 0.000 1.047 31 V CA -0.161 62.039 62.300 -0.166 0.000 0.937 31 V CB 1.094 32.831 31.823 -0.143 0.000 0.999 31 V HN 0.729 nan 8.190 nan 0.000 0.472 32 D N 3.217 123.518 120.400 -0.165 0.000 2.420 32 D HA 0.215 4.855 4.640 -0.000 0.000 0.255 32 D C 1.120 177.375 176.300 -0.074 0.000 1.185 32 D CA -0.187 53.745 54.000 -0.113 0.000 0.904 32 D CB 1.642 42.386 40.800 -0.093 0.000 1.102 32 D HN 0.584 nan 8.370 nan 0.000 0.534 33 T N -0.271 114.234 114.554 -0.082 0.000 3.160 33 T HA 0.109 4.459 4.350 -0.000 0.000 0.257 33 T C 1.537 176.360 174.700 0.206 0.000 1.147 33 T CA 0.383 62.484 62.100 0.002 0.000 1.064 33 T CB 0.161 68.868 68.868 -0.269 0.000 0.949 33 T HN 0.289 nan 8.240 nan 0.000 0.526 34 G N 0.795 109.679 108.800 0.139 0.000 3.189 34 G HA2 0.430 4.390 3.960 -0.000 0.000 0.225 34 G HA3 0.430 4.390 3.960 -0.000 0.000 0.225 34 G C 0.319 175.361 174.900 0.237 0.000 1.159 34 G CA 0.129 45.351 45.100 0.203 0.000 0.763 34 G HN 0.788 nan 8.290 nan 0.000 0.549 35 S N -1.939 113.864 115.700 0.172 0.000 2.671 35 S HA 0.632 5.102 4.470 -0.000 0.000 0.277 35 S C -0.087 174.582 174.600 0.114 0.000 1.165 35 S CA -0.214 58.095 58.200 0.182 0.000 0.822 35 S CB 1.743 65.155 63.200 0.354 0.000 1.150 35 S HN -0.043 nan 8.310 nan 0.000 0.479 36 S N 0.248 116.015 115.700 0.111 0.000 2.900 36 S HA 0.386 4.856 4.470 -0.000 0.000 0.253 36 S C -0.600 174.100 174.600 0.166 0.000 1.029 36 S CA -0.481 57.779 58.200 0.100 0.000 1.096 36 S CB -0.409 62.819 63.200 0.046 0.000 1.067 36 S HN 0.678 nan 8.310 nan 0.000 0.610 37 N N 1.333 120.175 118.700 0.236 0.000 2.399 37 N HA 0.460 5.200 4.740 -0.000 0.000 0.295 37 N C -1.339 174.402 175.510 0.384 0.000 1.048 37 N CA -0.446 52.792 53.050 0.313 0.000 0.886 37 N CB 1.103 39.822 38.487 0.385 0.000 1.185 37 N HN 0.302 nan 8.380 nan 0.000 0.487 38 F N 2.043 122.090 119.950 0.162 0.000 2.371 38 F HA 0.670 5.197 4.527 -0.000 0.000 0.363 38 F C -0.484 175.341 175.800 0.042 0.000 1.122 38 F CA -0.695 57.354 58.000 0.082 0.000 1.129 38 F CB 0.350 39.398 39.000 0.080 0.000 1.173 38 F HN 0.456 nan 8.300 nan 0.000 0.489 39 A N 5.951 128.715 122.820 -0.093 0.000 2.449 39 A HA 0.746 5.066 4.320 -0.000 0.000 0.302 39 A C -1.464 175.904 177.584 -0.360 0.000 1.048 39 A CA -0.573 51.202 52.037 -0.437 0.000 0.708 39 A CB 1.744 20.196 19.000 -0.913 0.000 1.274 39 A HN 0.874 nan 8.150 nan 0.000 0.410 40 V N -0.494 119.217 119.914 -0.339 0.000 2.876 40 V HA 0.928 5.048 4.120 -0.000 0.000 0.312 40 V C 0.420 176.537 176.094 0.039 0.000 1.085 40 V CA -0.284 61.955 62.300 -0.101 0.000 0.945 40 V CB 1.255 32.959 31.823 -0.198 0.000 1.017 40 V HN 1.663 nan 8.190 nan 0.000 0.428 41 G N 1.406 110.318 108.800 0.187 0.000 2.380 41 G HA2 0.525 4.485 3.960 -0.000 0.000 0.242 41 G HA3 0.525 4.485 3.960 -0.000 0.000 0.242 41 G C 0.497 175.480 174.900 0.138 0.000 1.298 41 G CA 0.137 45.330 45.100 0.156 0.000 0.878 41 G HN 1.930 nan 8.290 nan 0.000 0.542 42 A N 1.124 123.987 122.820 0.072 0.000 2.624 42 A HA 0.780 5.100 4.320 -0.000 0.000 0.287 42 A C 0.652 178.146 177.584 -0.151 0.000 1.087 42 A CA 0.750 52.834 52.037 0.079 0.000 0.964 42 A CB 0.116 19.133 19.000 0.029 0.000 1.231 42 A HN 1.873 nan 8.150 nan 0.000 0.551 43 A N 0.484 123.018 122.820 -0.477 0.000 2.594 43 A HA 0.768 5.088 4.320 -0.000 0.000 0.295 43 A C -3.239 173.748 177.584 -0.995 0.000 1.071 43 A CA -1.474 50.092 52.037 -0.784 0.000 0.685 43 A CB 0.876 19.687 19.000 -0.315 0.000 1.285 43 A HN 0.029 nan 8.150 nan 0.000 0.405 44 P HA 0.119 nan 4.420 nan 0.000 0.265 44 P C -0.937 176.245 177.300 -0.196 0.000 1.187 44 P CA 0.695 63.521 63.100 -0.456 0.000 0.766 44 P CB 0.301 31.878 31.700 -0.206 0.000 0.820 45 H N 2.774 121.715 119.070 -0.215 0.000 2.974 45 H HA 0.231 4.787 4.556 -0.000 0.000 0.366 45 H C -2.066 173.147 175.328 -0.193 0.000 1.155 45 H CA -1.767 54.166 56.048 -0.192 0.000 1.186 45 H CB 2.166 31.815 29.762 -0.189 0.000 1.799 45 H HN 0.059 nan 8.280 nan 0.000 0.541 46 P HA -0.103 nan 4.420 nan 0.000 0.217 46 P C 0.805 178.115 177.300 0.016 0.000 1.151 46 P CA 1.495 64.376 63.100 -0.365 0.000 0.849 46 P CB -0.016 31.308 31.700 -0.626 0.000 0.787 47 F N -2.146 117.917 119.950 0.189 0.000 2.693 47 F HA 0.193 4.719 4.527 -0.000 0.000 0.303 47 F C 0.804 176.557 175.800 -0.078 0.000 1.097 47 F CA -0.640 57.399 58.000 0.065 0.000 1.330 47 F CB 0.150 39.208 39.000 0.097 0.000 1.067 47 F HN -0.203 nan 8.300 nan 0.000 0.565 48 L N 0.095 121.355 121.223 0.061 0.000 2.296 48 L HA 0.289 4.629 4.340 -0.000 0.000 0.286 48 L C 0.559 177.445 176.870 0.026 0.000 1.023 48 L CA -0.651 54.154 54.840 -0.058 0.000 0.812 48 L CB 1.225 43.159 42.059 -0.208 0.000 1.223 48 L HN 0.044 nan 8.230 nan 0.000 0.421 49 H N 2.158 121.190 119.070 -0.063 0.000 2.535 49 H HA 0.111 4.667 4.556 -0.000 0.000 0.273 49 H C 0.069 175.378 175.328 -0.033 0.000 0.983 49 H CA 0.316 56.342 56.048 -0.036 0.000 1.238 49 H CB 0.198 29.926 29.762 -0.057 0.000 1.412 49 H HN 0.468 nan 8.280 nan 0.000 0.562 50 R N -1.191 119.361 120.500 0.086 0.000 2.728 50 R HA 0.390 4.730 4.340 -0.000 0.000 0.274 50 R C -1.814 174.512 176.300 0.043 0.000 1.030 50 R CA -1.115 54.972 56.100 -0.021 0.000 0.876 50 R CB 1.583 31.839 30.300 -0.072 0.000 1.259 50 R HN 0.102 nan 8.270 nan 0.000 0.468 51 Y N -2.205 118.076 120.300 -0.031 0.000 2.689 51 Y HA 0.473 5.023 4.550 -0.000 0.000 0.333 51 Y C -1.679 174.255 175.900 0.056 0.000 1.208 51 Y CA -1.675 56.414 58.100 -0.017 0.000 1.055 51 Y CB 0.541 38.971 38.460 -0.049 0.000 1.304 51 Y HN 0.584 nan 8.280 nan 0.000 0.455 52 Y N 2.985 123.348 120.300 0.104 0.000 2.569 52 Y HA 0.300 4.850 4.550 -0.000 0.000 0.332 52 Y C -0.537 175.396 175.900 0.055 0.000 1.120 52 Y CA -0.621 57.486 58.100 0.011 0.000 1.416 52 Y CB 0.670 39.112 38.460 -0.028 0.000 1.210 52 Y HN 0.682 nan 8.280 nan 0.000 0.528 53 Q N 7.314 127.068 119.800 -0.077 0.000 2.462 53 Q HA 0.290 4.630 4.340 -0.000 0.000 0.247 53 Q C 0.892 176.631 176.000 -0.436 0.000 1.044 53 Q CA -0.472 55.203 55.803 -0.213 0.000 0.803 53 Q CB 1.121 29.782 28.738 -0.130 0.000 1.190 53 Q HN 0.785 nan 8.270 nan 0.000 0.507 54 R N 0.943 120.971 120.500 -0.788 0.000 2.081 54 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 54 R C 1.557 177.579 176.300 -0.465 0.000 1.131 54 R CA 1.477 57.010 56.100 -0.946 0.000 0.960 54 R CB 0.108 29.532 30.300 -1.459 0.000 0.856 54 R HN 0.598 nan 8.270 nan 0.000 0.436 55 Q N 0.395 120.016 119.800 -0.298 0.000 2.297 55 Q HA -0.118 4.222 4.340 -0.000 0.000 0.208 55 Q C 1.572 177.530 176.000 -0.071 0.000 0.981 55 Q CA 0.909 56.635 55.803 -0.128 0.000 0.876 55 Q CB 0.013 28.698 28.738 -0.089 0.000 0.921 55 Q HN 0.428 nan 8.270 nan 0.000 0.446 56 L N -0.261 120.910 121.223 -0.086 0.000 2.607 56 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 56 L C 0.708 177.583 176.870 0.008 0.000 1.123 56 L CA -0.225 54.595 54.840 -0.033 0.000 0.890 56 L CB 0.511 42.547 42.059 -0.039 0.000 1.103 56 L HN -0.106 nan 8.230 nan 0.000 0.468 57 S N -0.397 115.315 115.700 0.020 0.000 2.438 57 S HA 0.179 4.649 4.470 -0.000 0.000 0.316 57 S C 1.247 175.923 174.600 0.127 0.000 1.084 57 S CA -0.416 57.846 58.200 0.102 0.000 1.107 57 S CB 1.248 64.561 63.200 0.188 0.000 0.981 57 S HN 0.335 nan 8.310 nan 0.000 0.466 58 S N 3.129 118.890 115.700 0.101 0.000 2.423 58 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 58 S C 1.535 176.198 174.600 0.105 0.000 1.014 58 S CA 1.322 59.576 58.200 0.090 0.000 0.965 58 S CB -0.853 62.383 63.200 0.060 0.000 0.785 58 S HN 0.837 nan 8.310 nan 0.000 0.495 59 T N -1.985 112.644 114.554 0.125 0.000 3.107 59 T HA 0.195 4.545 4.350 -0.000 0.000 0.249 59 T C 0.284 175.075 174.700 0.153 0.000 1.096 59 T CA -0.532 61.637 62.100 0.114 0.000 1.012 59 T CB -0.780 68.148 68.868 0.101 0.000 0.977 59 T HN 0.468 nan 8.240 nan 0.000 0.527 60 Y N 2.938 123.286 120.300 0.079 0.000 2.511 60 Y HA 0.418 4.968 4.550 -0.000 0.000 0.332 60 Y C 0.113 176.051 175.900 0.062 0.000 1.177 60 Y CA -1.149 57.007 58.100 0.093 0.000 1.422 60 Y CB 0.448 38.953 38.460 0.075 0.000 1.271 60 Y HN 0.024 nan 8.280 nan 0.000 0.550 61 R N 4.702 124.744 120.500 -0.763 0.000 2.476 61 R HA 0.167 4.507 4.340 -0.000 0.000 0.305 61 R C -1.543 174.210 176.300 -0.913 0.000 0.965 61 R CA -0.983 54.719 56.100 -0.664 0.000 0.867 61 R CB 1.141 31.288 30.300 -0.255 0.000 1.176 61 R HN 0.650 nan 8.270 nan 0.000 0.447 62 D N 3.758 123.716 120.400 -0.737 0.000 2.325 62 D HA 0.070 4.710 4.640 -0.000 0.000 0.251 62 D C 0.648 176.877 176.300 -0.119 0.000 1.196 62 D CA -0.092 53.709 54.000 -0.331 0.000 0.866 62 D CB 1.141 41.896 40.800 -0.075 0.000 1.101 62 D HN 0.493 nan 8.370 nan 0.000 0.476 63 L N 3.645 124.844 121.223 -0.040 0.000 2.599 63 L HA 0.146 4.486 4.340 -0.000 0.000 0.230 63 L C 0.995 177.877 176.870 0.020 0.000 1.141 63 L CA -0.048 54.789 54.840 -0.004 0.000 0.877 63 L CB -0.183 41.890 42.059 0.024 0.000 1.009 63 L HN 0.421 nan 8.230 nan 0.000 0.447 64 R N 0.786 121.306 120.500 0.034 0.000 3.322 64 R HA -0.215 4.125 4.340 -0.000 0.000 0.253 64 R C -0.030 176.296 176.300 0.043 0.000 0.987 64 R CA 0.693 56.817 56.100 0.041 0.000 0.666 64 R CB -1.548 28.767 30.300 0.025 0.000 1.072 64 R HN 0.275 nan 8.270 nan 0.000 0.447 65 K N -0.206 120.228 120.400 0.058 0.000 2.525 65 K HA 0.475 4.795 4.320 -0.000 0.000 0.254 65 K C -0.082 176.564 176.600 0.077 0.000 0.934 65 K CA -0.193 56.129 56.287 0.058 0.000 0.802 65 K CB 1.845 34.377 32.500 0.053 0.000 1.295 65 K HN 0.152 nan 8.250 nan 0.000 0.433 66 G N 1.189 110.031 108.800 0.069 0.000 2.504 66 G HA2 0.558 4.517 3.960 -0.000 0.000 0.288 66 G HA3 0.558 4.517 3.960 -0.000 0.000 0.288 66 G C -1.274 173.686 174.900 0.099 0.000 1.182 66 G CA -0.501 44.650 45.100 0.086 0.000 0.894 66 G HN 0.437 nan 8.290 nan 0.000 0.521 67 V N 0.545 120.540 119.914 0.135 0.000 2.969 67 V HA 0.695 4.815 4.120 -0.000 0.000 0.304 67 V C -2.149 174.011 176.094 0.109 0.000 1.192 67 V CA -0.954 61.419 62.300 0.122 0.000 0.962 67 V CB 1.913 33.839 31.823 0.171 0.000 1.045 67 V HN 0.882 nan 8.190 nan 0.000 0.428 68 Y N 5.298 125.476 120.300 -0.203 0.000 2.406 68 Y HA 0.815 5.365 4.550 -0.000 0.000 0.340 68 Y C -1.364 174.158 175.900 -0.631 0.000 0.975 68 Y CA -0.946 56.931 58.100 -0.373 0.000 1.056 68 Y CB 2.226 40.548 38.460 -0.230 0.000 1.210 68 Y HN 0.489 nan 8.280 nan 0.000 0.448 69 V N 9.070 128.020 119.914 -1.606 0.000 2.447 69 V HA 0.478 4.598 4.120 -0.000 0.000 0.292 69 V C -2.641 172.398 176.094 -1.758 0.000 1.021 69 V CA -1.441 59.830 62.300 -1.715 0.000 0.850 69 V CB 2.047 32.727 31.823 -1.906 0.000 1.005 69 V HN 0.680 nan 8.190 nan 0.000 0.426 70 P HA 0.509 nan 4.420 nan 0.000 0.305 70 P C -1.554 175.375 177.300 -0.617 0.000 1.387 70 P CA -0.493 62.086 63.100 -0.868 0.000 0.903 70 P CB 1.390 32.719 31.700 -0.620 0.000 0.979 71 Y N 0.254 120.434 120.300 -0.199 0.000 2.496 71 Y HA 0.268 4.818 4.550 -0.000 0.000 0.325 71 Y C 2.432 178.315 175.900 -0.028 0.000 1.271 71 Y CA -0.256 57.800 58.100 -0.073 0.000 1.368 71 Y CB -0.175 38.298 38.460 0.021 0.000 1.415 71 Y HN 0.203 nan 8.280 nan 0.000 0.527 72 T N -0.531 114.133 114.554 0.183 0.000 2.720 72 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 72 T C 0.442 175.209 174.700 0.111 0.000 1.037 72 T CA 1.399 63.555 62.100 0.093 0.000 1.144 72 T CB -0.166 68.734 68.868 0.053 0.000 0.864 72 T HN 0.470 nan 8.240 nan 0.000 0.444 73 Q N 0.211 120.107 119.800 0.160 0.000 2.341 73 Q HA 0.475 4.815 4.340 -0.000 0.000 0.268 73 Q C -0.203 175.957 176.000 0.268 0.000 1.013 73 Q CA -0.240 55.660 55.803 0.162 0.000 0.798 73 Q CB 1.082 29.889 28.738 0.116 0.000 1.253 73 Q HN 0.464 nan 8.270 nan 0.000 0.457 74 G N 2.904 111.853 108.800 0.250 0.000 2.758 74 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 74 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 74 G C -1.355 173.717 174.900 0.286 0.000 1.389 74 G CA -0.177 45.121 45.100 0.330 0.000 0.845 74 G HN 0.829 nan 8.290 nan 0.000 0.572 75 K N -0.866 119.650 120.400 0.192 0.000 2.607 75 K HA 0.766 5.086 4.320 -0.000 0.000 0.287 75 K C -0.678 175.892 176.600 -0.051 0.000 0.996 75 K CA -0.943 55.278 56.287 -0.110 0.000 0.876 75 K CB 1.871 34.309 32.500 -0.105 0.000 1.496 75 K HN 1.686 nan 8.250 nan 0.000 0.415 76 W N 0.224 121.376 121.300 -0.247 0.000 3.074 76 W HA 0.555 5.215 4.660 -0.000 0.000 0.332 76 W C -1.587 174.919 176.519 -0.023 0.000 1.253 76 W CA -0.644 56.600 57.345 -0.169 0.000 1.180 76 W CB 1.042 30.266 29.460 -0.393 0.000 1.445 76 W HN 0.658 nan 8.180 nan 0.000 0.573 77 E N 0.495 120.977 120.200 0.471 0.000 2.288 77 E HA 0.712 5.062 4.350 -0.000 0.000 0.268 77 E C -0.274 176.604 176.600 0.462 0.000 0.885 77 E CA -0.745 55.892 56.400 0.395 0.000 0.767 77 E CB 2.857 32.689 29.700 0.220 0.000 1.220 77 E HN 0.715 nan 8.360 nan 0.000 0.427 78 G N 1.098 110.140 108.800 0.404 0.000 2.619 78 G HA2 0.395 4.355 3.960 -0.000 0.000 0.305 78 G HA3 0.395 4.355 3.960 -0.000 0.000 0.305 78 G C -1.457 173.567 174.900 0.207 0.000 1.330 78 G CA -0.681 44.587 45.100 0.280 0.000 0.789 78 G HN 0.390 nan 8.290 nan 0.000 0.487 79 E N -0.199 120.094 120.200 0.156 0.000 2.187 79 E HA 0.498 4.848 4.350 -0.000 0.000 0.268 79 E C -0.575 176.122 176.600 0.162 0.000 0.896 79 E CA -0.525 55.959 56.400 0.140 0.000 0.766 79 E CB 2.609 32.375 29.700 0.111 0.000 1.142 79 E HN 0.281 nan 8.360 nan 0.000 0.408 80 L N 2.181 123.497 121.223 0.155 0.000 2.371 80 L HA 0.660 5.000 4.340 -0.000 0.000 0.272 80 L C 0.677 177.644 176.870 0.161 0.000 1.124 80 L CA -0.026 54.908 54.840 0.155 0.000 0.816 80 L CB 0.976 43.111 42.059 0.127 0.000 1.129 80 L HN 0.701 nan 8.230 nan 0.000 0.448 81 G N 0.477 109.384 108.800 0.178 0.000 2.554 81 G HA2 0.601 4.561 3.960 -0.000 0.000 0.306 81 G HA3 0.601 4.561 3.960 -0.000 0.000 0.306 81 G C -1.284 173.698 174.900 0.137 0.000 1.320 81 G CA -0.032 45.147 45.100 0.132 0.000 0.800 81 G HN 0.584 nan 8.290 nan 0.000 0.481 82 T N -2.137 112.463 114.554 0.077 0.000 2.896 82 T HA 0.775 5.125 4.350 -0.000 0.000 0.297 82 T C -1.565 173.234 174.700 0.165 0.000 1.108 82 T CA -0.588 61.584 62.100 0.121 0.000 1.004 82 T CB 2.976 71.884 68.868 0.066 0.000 1.159 82 T HN 0.682 nan 8.240 nan 0.000 0.499 83 D N -0.282 120.229 120.400 0.184 0.000 2.692 83 D HA 0.357 4.997 4.640 -0.000 0.000 0.290 83 D C -1.037 175.356 176.300 0.155 0.000 1.281 83 D CA -0.626 53.493 54.000 0.200 0.000 0.804 83 D CB 1.773 42.754 40.800 0.301 0.000 1.331 83 D HN 0.692 nan 8.370 nan 0.000 0.432 84 L N 0.933 122.237 121.223 0.134 0.000 2.349 84 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 84 L C -0.156 176.785 176.870 0.120 0.000 1.115 84 L CA -0.658 54.248 54.840 0.110 0.000 0.820 84 L CB 1.270 43.378 42.059 0.082 0.000 1.135 84 L HN 0.080 nan 8.230 nan 0.000 0.445 85 V N 1.800 121.800 119.914 0.143 0.000 2.789 85 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 85 V C -0.329 175.838 176.094 0.121 0.000 1.073 85 V CA -0.438 61.956 62.300 0.156 0.000 0.921 85 V CB 2.182 34.176 31.823 0.286 0.000 1.009 85 V HN 0.847 nan 8.190 nan 0.000 0.426 86 S N 3.379 119.120 115.700 0.068 0.000 2.595 86 S HA 0.739 5.209 4.470 -0.000 0.000 0.281 86 S C -0.886 173.718 174.600 0.006 0.000 1.117 86 S CA -0.541 57.684 58.200 0.042 0.000 0.873 86 S CB 1.966 65.178 63.200 0.020 0.000 1.108 86 S HN 0.558 nan 8.310 nan 0.000 0.477 87 I N 2.725 123.296 120.570 0.002 0.000 2.464 87 I HA 0.286 4.456 4.170 -0.000 0.000 0.277 87 I C -2.057 174.036 176.117 -0.040 0.000 1.040 87 I CA -2.203 59.087 61.300 -0.016 0.000 1.153 87 I CB 1.778 39.778 38.000 -0.000 0.000 1.274 87 I HN 0.391 nan 8.210 nan 0.000 0.469 88 P HA -0.194 nan 4.420 nan 0.000 0.217 88 P C 0.650 177.698 177.300 -0.420 0.000 1.151 88 P CA 1.590 64.539 63.100 -0.252 0.000 0.849 88 P CB 0.038 31.564 31.700 -0.291 0.000 0.787 89 H N -1.685 117.397 119.070 0.020 0.000 2.490 89 H HA 0.486 5.042 4.556 -0.000 0.000 0.285 89 H C 1.002 176.346 175.328 0.026 0.000 1.127 89 H CA 0.051 56.112 56.048 0.021 0.000 0.993 89 H CB 0.144 29.916 29.762 0.017 0.000 1.653 89 H HN 0.107 nan 8.280 nan 0.000 0.557 90 G N 1.021 109.862 108.800 0.068 0.000 3.262 90 G HA2 0.328 4.288 3.960 -0.000 0.000 0.229 90 G HA3 0.328 4.288 3.960 -0.000 0.000 0.229 90 G C -2.551 172.382 174.900 0.056 0.000 1.280 90 G CA -1.328 43.816 45.100 0.074 0.000 0.951 90 G HN -0.083 nan 8.290 nan 0.000 0.589 91 P HA 0.061 nan 4.420 nan 0.000 0.271 91 P C -0.690 176.626 177.300 0.028 0.000 1.218 91 P CA -0.331 62.797 63.100 0.047 0.000 0.780 91 P CB 0.824 32.552 31.700 0.047 0.000 0.901 92 N N 2.169 120.883 118.700 0.023 0.000 2.895 92 N HA 0.168 4.908 4.740 -0.000 0.000 0.277 92 N C -0.415 175.102 175.510 0.012 0.000 1.185 92 N CA -0.008 53.049 53.050 0.012 0.000 1.106 92 N CB -0.458 38.036 38.487 0.012 0.000 1.422 92 N HN 0.226 nan 8.380 nan 0.000 0.521 93 V N -0.673 119.247 119.914 0.009 0.000 3.182 93 V HA 0.711 4.831 4.120 -0.000 0.000 0.308 93 V C -0.289 175.811 176.094 0.009 0.000 1.240 93 V CA -0.700 61.600 62.300 0.001 0.000 1.063 93 V CB 1.902 33.713 31.823 -0.020 0.000 1.076 93 V HN 0.145 nan 8.190 nan 0.000 0.446 94 T N 1.717 116.272 114.554 0.002 0.000 2.937 94 T HA 0.697 5.047 4.350 -0.000 0.000 0.297 94 T C -0.635 174.067 174.700 0.004 0.000 0.991 94 T CA -0.217 61.895 62.100 0.019 0.000 0.990 94 T CB 1.270 70.151 68.868 0.021 0.000 0.991 94 T HN 1.605 nan 8.240 nan 0.000 0.440 95 V N 1.602 121.530 119.914 0.023 0.000 2.864 95 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 95 V C -0.357 175.761 176.094 0.040 0.000 1.073 95 V CA -1.504 60.785 62.300 -0.018 0.000 0.956 95 V CB 1.970 33.716 31.823 -0.129 0.000 1.023 95 V HN 0.829 nan 8.190 nan 0.000 0.435 96 R N 2.434 122.944 120.500 0.017 0.000 2.202 96 R HA 0.786 5.125 4.340 -0.000 0.000 0.334 96 R C -0.276 176.063 176.300 0.066 0.000 1.036 96 R CA 0.389 56.522 56.100 0.055 0.000 0.878 96 R CB 0.820 31.139 30.300 0.032 0.000 1.067 96 R HN 1.258 nan 8.270 nan 0.000 0.457 97 A N 4.052 126.964 122.820 0.154 0.000 2.469 97 A HA 0.452 4.772 4.320 -0.000 0.000 0.299 97 A C -1.039 176.689 177.584 0.240 0.000 1.098 97 A CA -1.082 51.080 52.037 0.208 0.000 0.737 97 A CB 1.292 20.534 19.000 0.403 0.000 1.312 97 A HN 0.771 nan 8.150 nan 0.000 0.414 98 N N 0.238 119.079 118.700 0.236 0.000 2.492 98 N HA 0.422 5.162 4.740 -0.000 0.000 0.260 98 N C -0.880 174.786 175.510 0.260 0.000 1.215 98 N CA 0.613 53.790 53.050 0.212 0.000 0.923 98 N CB 0.624 39.223 38.487 0.186 0.000 1.092 98 N HN 0.514 nan 8.380 nan 0.000 0.448 99 I N 0.680 121.341 120.570 0.152 0.000 2.548 99 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 99 I C -0.501 175.637 176.117 0.035 0.000 1.103 99 I CA -0.960 60.325 61.300 -0.025 0.000 1.049 99 I CB 1.918 39.851 38.000 -0.112 0.000 1.232 99 I HN 0.365 nan 8.210 nan 0.000 0.429 100 A N 4.947 127.746 122.820 -0.036 0.000 2.302 100 A HA 0.749 5.069 4.320 -0.000 0.000 0.295 100 A C 0.340 177.874 177.584 -0.083 0.000 1.235 100 A CA -0.373 51.676 52.037 0.021 0.000 0.876 100 A CB 0.491 19.543 19.000 0.086 0.000 1.133 100 A HN 0.814 nan 8.150 nan 0.000 0.533 101 A N 4.163 127.012 122.820 0.047 0.000 2.415 101 A HA 0.516 4.836 4.320 -0.000 0.000 0.309 101 A C 0.155 177.740 177.584 0.001 0.000 1.356 101 A CA -0.332 51.736 52.037 0.052 0.000 0.998 101 A CB -0.526 18.510 19.000 0.060 0.000 1.145 101 A HN 0.774 nan 8.150 nan 0.000 0.545 102 I N 3.301 123.820 120.570 -0.085 0.000 2.587 102 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 102 I C 1.585 177.744 176.117 0.071 0.000 1.134 102 I CA 0.525 61.804 61.300 -0.034 0.000 1.410 102 I CB 0.896 38.822 38.000 -0.124 0.000 1.392 102 I HN 0.826 nan 8.210 nan 0.000 0.545 103 T N 0.941 115.559 114.554 0.107 0.000 2.971 103 T HA 0.260 4.610 4.350 -0.000 0.000 0.252 103 T C 0.546 175.306 174.700 0.101 0.000 1.022 103 T CA -0.060 62.081 62.100 0.069 0.000 0.980 103 T CB 0.544 69.442 68.868 0.049 0.000 1.044 103 T HN 0.412 nan 8.240 nan 0.000 0.501 104 E N 1.318 121.616 120.200 0.163 0.000 2.321 104 E HA 0.574 4.924 4.350 -0.000 0.000 0.278 104 E C -1.368 175.373 176.600 0.235 0.000 0.902 104 E CA -0.307 56.197 56.400 0.173 0.000 0.758 104 E CB 2.566 32.339 29.700 0.122 0.000 1.213 104 E HN 0.438 nan 8.360 nan 0.000 0.426 105 S N 1.319 117.168 115.700 0.248 0.000 2.607 105 S HA 0.726 5.196 4.470 -0.000 0.000 0.273 105 S C -1.355 173.384 174.600 0.232 0.000 1.148 105 S CA -0.925 57.423 58.200 0.248 0.000 0.833 105 S CB 2.464 65.791 63.200 0.212 0.000 1.130 105 S HN 0.292 nan 8.310 nan 0.000 0.470 106 D N 0.089 120.622 120.400 0.222 0.000 2.602 106 D HA 0.385 5.025 4.640 -0.000 0.000 0.245 106 D C -0.960 175.478 176.300 0.230 0.000 1.325 106 D CA -0.351 53.770 54.000 0.201 0.000 0.952 106 D CB 0.657 41.549 40.800 0.154 0.000 1.317 106 D HN 0.722 nan 8.370 nan 0.000 0.577 107 K N 2.035 122.579 120.400 0.240 0.000 3.069 107 K HA -0.251 4.069 4.320 -0.000 0.000 0.267 107 K C 0.042 176.815 176.600 0.288 0.000 1.082 107 K CA 0.586 57.018 56.287 0.243 0.000 0.782 107 K CB -1.200 31.416 32.500 0.193 0.000 1.230 107 K HN 0.432 nan 8.250 nan 0.000 0.488 108 F N 0.134 120.138 119.950 0.090 0.000 2.389 108 F HA 0.288 4.815 4.527 -0.000 0.000 0.275 108 F C 0.699 176.501 175.800 0.003 0.000 1.009 108 F CA -0.048 57.972 58.000 0.034 0.000 1.187 108 F CB 0.174 39.111 39.000 -0.105 0.000 1.139 108 F HN -0.047 nan 8.300 nan 0.000 0.613 109 F N 1.988 121.903 119.950 -0.058 0.000 2.553 109 F HA 0.196 4.723 4.527 -0.000 0.000 0.356 109 F C 0.152 175.839 175.800 -0.188 0.000 1.142 109 F CA 0.119 57.863 58.000 -0.427 0.000 1.322 109 F CB 0.187 38.933 39.000 -0.424 0.000 1.126 109 F HN -0.225 nan 8.300 nan 0.000 0.599 110 I N 2.510 122.899 120.570 -0.302 0.000 2.389 110 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 110 I C -0.093 175.725 176.117 -0.498 0.000 0.999 110 I CA -0.653 60.480 61.300 -0.278 0.000 1.129 110 I CB 1.478 39.338 38.000 -0.233 0.000 1.288 110 I HN 0.603 nan 8.210 nan 0.000 0.444 111 N N 4.577 122.710 118.700 -0.945 0.000 2.411 111 N HA 0.002 4.742 4.740 -0.000 0.000 0.261 111 N C 1.157 176.364 175.510 -0.504 0.000 1.248 111 N CA 1.173 53.525 53.050 -1.164 0.000 0.885 111 N CB 0.528 38.061 38.487 -1.591 0.000 1.062 111 N HN 0.988 nan 8.380 nan 0.000 0.471 112 G N 1.688 110.303 108.800 -0.308 0.000 2.212 112 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.266 112 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.266 112 G C 0.988 175.779 174.900 -0.181 0.000 0.978 112 G CA 0.778 45.776 45.100 -0.169 0.000 0.632 112 G HN 0.808 nan 8.290 nan 0.000 0.537 113 S N 0.250 115.781 115.700 -0.281 0.000 2.419 113 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 113 S C 1.446 175.911 174.600 -0.225 0.000 1.016 113 S CA 1.475 59.523 58.200 -0.253 0.000 0.974 113 S CB -0.278 62.613 63.200 -0.514 0.000 0.786 113 S HN 1.738 nan 8.310 nan 0.000 0.492 114 N N 0.193 118.681 118.700 -0.352 0.000 2.909 114 N HA -0.121 4.619 4.740 -0.000 0.000 0.242 114 N C -0.359 174.798 175.510 -0.589 0.000 0.975 114 N CA 1.503 54.304 53.050 -0.414 0.000 0.921 114 N CB -1.880 36.439 38.487 -0.281 0.000 1.112 114 N HN 0.888 nan 8.380 nan 0.000 0.581 115 W N -0.453 120.548 121.300 -0.497 0.000 2.639 115 W HA 0.691 5.351 4.660 -0.000 0.000 0.347 115 W C 0.134 176.532 176.519 -0.201 0.000 1.067 115 W CA -0.618 56.452 57.345 -0.460 0.000 1.218 115 W CB 0.520 29.787 29.460 -0.323 0.000 1.393 115 W HN 0.001 nan 8.180 nan 0.000 0.557 116 E N 1.086 121.412 120.200 0.210 0.000 2.676 116 E HA 0.345 4.695 4.350 -0.000 0.000 0.222 116 E C 0.493 177.317 176.600 0.373 0.000 0.968 116 E CA -0.077 56.387 56.400 0.107 0.000 1.090 116 E CB 1.474 31.144 29.700 -0.051 0.000 1.066 116 E HN 0.630 nan 8.360 nan 0.000 0.496 117 G N 0.362 109.475 108.800 0.523 0.000 2.645 117 G HA2 0.642 4.602 3.960 -0.000 0.000 0.292 117 G HA3 0.642 4.602 3.960 -0.000 0.000 0.292 117 G C -1.842 173.237 174.900 0.299 0.000 1.415 117 G CA -0.677 44.661 45.100 0.396 0.000 0.785 117 G HN 0.061 nan 8.290 nan 0.000 0.483 118 I N -0.422 120.287 120.570 0.231 0.000 2.619 118 I HA 0.641 4.811 4.170 -0.000 0.000 0.292 118 I C -1.693 174.557 176.117 0.221 0.000 1.100 118 I CA -1.177 60.195 61.300 0.121 0.000 1.043 118 I CB 2.156 40.285 38.000 0.216 0.000 1.239 118 I HN 0.464 nan 8.210 nan 0.000 0.420 119 L N 7.824 129.085 121.223 0.063 0.000 2.301 119 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 119 L C 0.070 176.925 176.870 -0.026 0.000 1.022 119 L CA -0.056 54.769 54.840 -0.025 0.000 0.854 119 L CB 0.908 42.794 42.059 -0.290 0.000 1.226 119 L HN 0.642 nan 8.230 nan 0.000 0.429 120 G N 5.138 113.995 108.800 0.094 0.000 2.356 120 G HA2 0.342 4.301 3.960 -0.000 0.000 0.273 120 G HA3 0.342 4.301 3.960 -0.000 0.000 0.273 120 G C 0.485 175.400 174.900 0.025 0.000 1.213 120 G CA -0.364 44.789 45.100 0.088 0.000 0.955 120 G HN 0.745 nan 8.290 nan 0.000 0.454 121 L N 1.955 123.151 121.223 -0.046 0.000 2.607 121 L HA 0.254 4.593 4.340 -0.000 0.000 0.228 121 L C 1.892 178.776 176.870 0.024 0.000 1.123 121 L CA -0.096 54.678 54.840 -0.110 0.000 0.890 121 L CB -0.073 41.714 42.059 -0.453 0.000 1.103 121 L HN 0.590 nan 8.230 nan 0.000 0.468 122 A N -0.911 121.908 122.820 -0.001 0.000 2.275 122 A HA 0.424 4.744 4.320 -0.000 0.000 0.282 122 A C -0.648 176.741 177.584 -0.326 0.000 1.275 122 A CA -0.226 51.639 52.037 -0.286 0.000 0.842 122 A CB 0.022 18.916 19.000 -0.176 0.000 1.280 122 A HN 0.089 nan 8.150 nan 0.000 0.508 123 Y N -1.513 118.705 120.300 -0.137 0.000 2.298 123 Y HA 0.402 4.952 4.550 -0.000 0.000 0.329 123 Y C 1.702 177.598 175.900 -0.007 0.000 1.293 123 Y CA 0.216 58.295 58.100 -0.036 0.000 1.388 123 Y CB 0.648 39.088 38.460 -0.034 0.000 1.309 123 Y HN 0.669 nan 8.280 nan 0.000 0.544 124 A N 0.893 123.836 122.820 0.204 0.000 1.986 124 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 124 A C 2.022 179.659 177.584 0.090 0.000 1.171 124 A CA 2.047 54.158 52.037 0.122 0.000 0.640 124 A CB -0.889 18.178 19.000 0.112 0.000 0.811 124 A HN 0.954 nan 8.150 nan 0.000 0.451 125 E N 0.611 120.876 120.200 0.108 0.000 2.147 125 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 125 E C 1.520 178.153 176.600 0.055 0.000 1.005 125 E CA 1.910 58.361 56.400 0.086 0.000 0.810 125 E CB -0.432 29.348 29.700 0.133 0.000 0.736 125 E HN 0.820 nan 8.360 nan 0.000 0.460 126 I N -2.465 118.104 120.570 -0.002 0.000 3.928 126 I HA 0.446 4.616 4.170 -0.000 0.000 0.335 126 I C 0.566 176.646 176.117 -0.063 0.000 1.325 126 I CA -0.435 60.807 61.300 -0.096 0.000 1.107 126 I CB 0.186 37.965 38.000 -0.367 0.000 1.014 126 I HN 0.035 nan 8.210 nan 0.000 0.400 127 A N 2.023 124.840 122.820 -0.006 0.000 2.407 127 A HA 0.573 4.893 4.320 -0.000 0.000 0.248 127 A C 0.105 177.683 177.584 -0.010 0.000 1.082 127 A CA -0.301 51.745 52.037 0.015 0.000 0.785 127 A CB 0.393 19.428 19.000 0.059 0.000 1.020 127 A HN 0.326 nan 8.150 nan 0.000 0.489 128 R N 1.622 122.104 120.500 -0.029 0.000 2.604 128 R HA 0.385 4.725 4.340 -0.000 0.000 0.287 128 R C -2.255 174.049 176.300 0.007 0.000 0.970 128 R CA -2.349 53.717 56.100 -0.056 0.000 0.946 128 R CB 0.480 30.676 30.300 -0.173 0.000 1.127 128 R HN 0.403 nan 8.270 nan 0.000 0.473 129 P HA -0.085 nan 4.420 nan 0.000 0.219 129 P C -0.630 176.672 177.300 0.004 0.000 1.150 129 P CA 1.166 64.268 63.100 0.004 0.000 0.814 129 P CB 0.363 32.077 31.700 0.024 0.000 0.787 130 D N -3.730 116.680 120.400 0.017 0.000 2.677 130 D HA 0.103 4.743 4.640 -0.000 0.000 0.298 130 D C -0.430 175.888 176.300 0.029 0.000 1.250 130 D CA -0.729 53.281 54.000 0.018 0.000 0.888 130 D CB -0.310 40.501 40.800 0.018 0.000 1.397 130 D HN -0.247 nan 8.370 nan 0.000 0.461 131 D N -0.951 119.466 120.400 0.029 0.000 2.392 131 D HA -0.100 4.540 4.640 -0.000 0.000 0.228 131 D C 1.214 177.540 176.300 0.042 0.000 1.003 131 D CA 0.840 54.864 54.000 0.039 0.000 0.917 131 D CB -0.319 40.503 40.800 0.036 0.000 0.890 131 D HN 0.282 nan 8.370 nan 0.000 0.532 132 S N -0.782 114.940 115.700 0.038 0.000 2.528 132 S HA 0.026 4.496 4.470 -0.000 0.000 0.219 132 S C 0.727 175.355 174.600 0.048 0.000 0.985 132 S CA -0.661 57.562 58.200 0.038 0.000 0.914 132 S CB -0.395 62.823 63.200 0.030 0.000 0.776 132 S HN 0.233 nan 8.310 nan 0.000 0.526 133 L N 3.373 124.631 121.223 0.058 0.000 2.363 133 L HA 0.376 4.715 4.340 -0.000 0.000 0.286 133 L C 0.178 177.100 176.870 0.086 0.000 1.106 133 L CA -0.176 54.709 54.840 0.075 0.000 0.859 133 L CB 0.227 42.338 42.059 0.088 0.000 1.223 133 L HN 0.287 nan 8.230 nan 0.000 0.446 134 E N 6.685 126.932 120.200 0.078 0.000 2.493 134 E HA 0.087 4.437 4.350 -0.000 0.000 0.255 134 E C -2.148 174.513 176.600 0.103 0.000 0.999 134 E CA -1.396 55.050 56.400 0.077 0.000 0.934 134 E CB 0.547 30.275 29.700 0.048 0.000 0.940 134 E HN 0.442 nan 8.360 nan 0.000 0.473 135 P HA -0.045 nan 4.420 nan 0.000 0.270 135 P C -0.059 177.321 177.300 0.133 0.000 1.223 135 P CA -0.169 63.019 63.100 0.148 0.000 0.785 135 P CB 0.379 32.157 31.700 0.130 0.000 0.923 136 F N 1.893 121.871 119.950 0.046 0.000 2.091 136 F HA -0.238 4.288 4.527 -0.000 0.000 0.299 136 F C 1.951 177.720 175.800 -0.051 0.000 1.103 136 F CA 1.556 59.530 58.000 -0.043 0.000 1.228 136 F CB -0.707 38.151 39.000 -0.237 0.000 0.984 136 F HN 0.205 nan 8.300 nan 0.000 0.477 137 F N 1.312 121.195 119.950 -0.111 0.000 2.216 137 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 137 F C 2.347 178.033 175.800 -0.190 0.000 1.085 137 F CA 2.011 59.901 58.000 -0.184 0.000 1.326 137 F CB -0.595 38.383 39.000 -0.037 0.000 1.027 137 F HN 0.060 nan 8.300 nan 0.000 0.497 138 D N -0.981 119.404 120.400 -0.025 0.000 2.144 138 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 138 D C 2.348 178.541 176.300 -0.178 0.000 0.978 138 D CA 1.493 55.473 54.000 -0.034 0.000 0.833 138 D CB -0.058 40.775 40.800 0.054 0.000 0.961 138 D HN 0.249 nan 8.370 nan 0.000 0.470 139 S N 1.036 116.579 115.700 -0.262 0.000 2.368 139 S HA -0.139 4.330 4.470 -0.000 0.000 0.225 139 S C 1.953 176.303 174.600 -0.417 0.000 1.030 139 S CA 0.370 58.394 58.200 -0.293 0.000 0.999 139 S CB -0.258 62.769 63.200 -0.289 0.000 0.844 139 S HN 0.151 nan 8.310 nan 0.000 0.459 140 L N 1.891 122.695 121.223 -0.698 0.000 2.012 140 L HA -0.072 4.267 4.340 -0.000 0.000 0.210 140 L C 2.160 178.739 176.870 -0.485 0.000 1.073 140 L CA 1.666 56.089 54.840 -0.695 0.000 0.748 140 L CB -0.638 40.823 42.059 -0.997 0.000 0.891 140 L HN 0.137 nan 8.230 nan 0.000 0.431 141 V N -0.556 119.075 119.914 -0.472 0.000 2.453 141 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 141 V C 2.553 178.536 176.094 -0.186 0.000 1.048 141 V CA 1.814 63.946 62.300 -0.280 0.000 1.049 141 V CB -0.619 31.104 31.823 -0.167 0.000 0.672 141 V HN 0.442 nan 8.190 nan 0.000 0.457 142 K N -0.247 120.047 120.400 -0.176 0.000 2.148 142 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 142 K C 1.959 178.468 176.600 -0.152 0.000 1.050 142 K CA 1.233 57.444 56.287 -0.128 0.000 0.942 142 K CB -0.072 32.368 32.500 -0.099 0.000 0.724 142 K HN 0.531 nan 8.250 nan 0.000 0.446 143 Q N 0.014 119.699 119.800 -0.191 0.000 2.319 143 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 143 Q C 0.309 176.173 176.000 -0.227 0.000 0.896 143 Q CA 0.307 56.001 55.803 -0.182 0.000 0.942 143 Q CB 1.045 29.687 28.738 -0.159 0.000 1.083 143 Q HN 0.276 nan 8.270 nan 0.000 0.510 144 T N -4.218 110.174 114.554 -0.271 0.000 2.696 144 T HA 0.250 4.600 4.350 -0.000 0.000 0.291 144 T C 0.117 174.591 174.700 -0.378 0.000 1.095 144 T CA -0.813 61.097 62.100 -0.317 0.000 1.026 144 T CB 0.989 69.741 68.868 -0.192 0.000 1.390 144 T HN 0.017 nan 8.240 nan 0.000 0.513 145 H N -0.574 118.470 119.070 -0.044 0.000 2.549 145 H HA 0.361 4.917 4.556 -0.000 0.000 0.279 145 H C 0.357 175.673 175.328 -0.019 0.000 1.018 145 H CA -0.079 55.955 56.048 -0.025 0.000 1.175 145 H CB 0.022 29.777 29.762 -0.010 0.000 1.485 145 H HN 0.281 nan 8.280 nan 0.000 0.543 146 V N 4.334 124.259 119.914 0.019 0.000 2.509 146 V HA -0.014 4.106 4.120 -0.000 0.000 0.297 146 V C -1.752 174.368 176.094 0.044 0.000 1.014 146 V CA -0.887 61.425 62.300 0.020 0.000 1.127 146 V CB 0.425 32.210 31.823 -0.063 0.000 0.925 146 V HN 0.132 nan 8.190 nan 0.000 0.480 147 P HA 0.027 nan 4.420 nan 0.000 0.267 147 P C 0.040 177.460 177.300 0.200 0.000 1.200 147 P CA -0.210 62.964 63.100 0.125 0.000 0.772 147 P CB 0.285 32.057 31.700 0.121 0.000 0.855 148 N N 2.842 121.668 118.700 0.209 0.000 3.027 148 N HA 0.154 4.894 4.740 -0.000 0.000 0.309 148 N C -0.788 174.943 175.510 0.369 0.000 1.222 148 N CA 0.189 53.446 53.050 0.345 0.000 1.187 148 N CB -1.355 37.282 38.487 0.248 0.000 1.458 148 N HN 0.324 nan 8.380 nan 0.000 0.535 149 L N -0.982 120.503 121.223 0.437 0.000 2.724 149 L HA 0.714 5.053 4.340 -0.000 0.000 0.258 149 L C -1.687 175.336 176.870 0.254 0.000 0.967 149 L CA -1.171 53.784 54.840 0.192 0.000 0.891 149 L CB 1.082 43.188 42.059 0.078 0.000 1.456 149 L HN -0.011 nan 8.230 nan 0.000 0.416 150 F N -0.015 119.891 119.950 -0.073 0.000 2.645 150 F HA 0.959 5.486 4.527 -0.000 0.000 0.310 150 F C -0.846 174.918 175.800 -0.059 0.000 1.102 150 F CA -0.231 57.728 58.000 -0.069 0.000 0.952 150 F CB 1.600 40.455 39.000 -0.241 0.000 1.326 150 F HN 0.756 nan 8.300 nan 0.000 0.456 151 S N 1.816 117.588 115.700 0.120 0.000 2.570 151 S HA 0.890 5.360 4.470 -0.000 0.000 0.286 151 S C -1.553 173.112 174.600 0.107 0.000 1.099 151 S CA -0.850 57.302 58.200 -0.080 0.000 0.913 151 S CB 2.015 65.049 63.200 -0.276 0.000 1.085 151 S HN 0.869 nan 8.310 nan 0.000 0.480 152 L N 1.405 122.639 121.223 0.019 0.000 2.408 152 L HA 0.590 4.930 4.340 -0.000 0.000 0.268 152 L C -0.621 176.350 176.870 0.169 0.000 0.986 152 L CA -0.437 54.475 54.840 0.120 0.000 0.820 152 L CB 2.239 44.361 42.059 0.103 0.000 1.303 152 L HN 0.786 nan 8.230 nan 0.000 0.411 153 Q N 4.306 124.213 119.800 0.179 0.000 2.363 153 Q HA 0.512 4.852 4.340 -0.000 0.000 0.265 153 Q C -1.793 174.162 176.000 -0.074 0.000 1.032 153 Q CA -0.532 55.357 55.803 0.143 0.000 0.746 153 Q CB 1.473 30.284 28.738 0.121 0.000 1.237 153 Q HN 0.614 nan 8.270 nan 0.000 0.475 154 L N 3.664 124.770 121.223 -0.194 0.000 2.272 154 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 154 L C -0.702 175.940 176.870 -0.379 0.000 1.032 154 L CA -0.871 53.636 54.840 -0.555 0.000 0.810 154 L CB 1.318 42.887 42.059 -0.816 0.000 1.205 154 L HN 0.672 nan 8.230 nan 0.000 0.422 155 c N 3.064 121.496 118.600 -0.281 0.000 2.239 155 c HA 0.614 5.184 4.570 -0.000 0.000 0.325 155 c C 1.049 175.176 174.090 0.062 0.000 1.231 155 c CA -0.869 55.417 56.329 -0.072 0.000 1.652 155 c CB 0.183 42.668 42.510 -0.042 0.000 2.284 155 c HN 0.921 nan 8.230 nan 0.000 0.499 156 G N 1.542 110.364 108.800 0.037 0.000 2.451 156 G HA2 0.512 4.472 3.960 -0.000 0.000 0.303 156 G HA3 0.512 4.472 3.960 -0.000 0.000 0.303 156 G C 0.619 175.460 174.900 -0.099 0.000 1.166 156 G CA 0.149 45.272 45.100 0.039 0.000 0.884 156 G HN 0.932 nan 8.290 nan 0.000 0.514 157 A N -0.362 122.321 122.820 -0.229 0.000 2.044 157 A HA 0.477 4.797 4.320 -0.000 0.000 0.213 157 A C 2.036 179.335 177.584 -0.474 0.000 1.169 157 A CA 1.451 53.186 52.037 -0.503 0.000 0.724 157 A CB -0.368 18.049 19.000 -0.971 0.000 0.840 157 A HN 2.291 nan 8.150 nan 0.000 0.463 158 G N -1.851 106.803 108.800 -0.243 0.000 2.199 158 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 158 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 158 G C 0.143 175.168 174.900 0.208 0.000 0.982 158 G CA 0.544 45.654 45.100 0.016 0.000 0.632 158 G HN 1.467 nan 8.290 nan 0.000 0.529 159 F N -1.131 118.873 119.950 0.089 0.000 2.662 159 F HA 0.848 5.375 4.527 -0.000 0.000 0.312 159 F C -2.669 173.137 175.800 0.010 0.000 1.113 159 F CA -2.672 55.358 58.000 0.049 0.000 0.951 159 F CB 0.791 39.818 39.000 0.045 0.000 1.344 159 F HN -0.005 nan 8.300 nan 0.000 0.462 160 P HA 0.406 nan 4.420 nan 0.000 0.278 160 P C -1.304 176.095 177.300 0.165 0.000 1.238 160 P CA -0.197 62.957 63.100 0.090 0.000 0.794 160 P CB 1.882 33.611 31.700 0.048 0.000 0.955 161 L N 2.590 123.843 121.223 0.049 0.000 2.362 161 L HA 0.397 4.737 4.340 -0.000 0.000 0.275 161 L C 1.210 178.101 176.870 0.035 0.000 0.998 161 L CA -0.823 54.056 54.840 0.065 0.000 0.820 161 L CB 1.499 43.559 42.059 0.001 0.000 1.270 161 L HN 0.467 nan 8.230 nan 0.000 0.415 162 N N 1.313 120.038 118.700 0.043 0.000 2.327 162 N HA 0.019 4.759 4.740 -0.000 0.000 0.257 162 N C 0.547 176.063 175.510 0.010 0.000 1.281 162 N CA -0.692 52.370 53.050 0.020 0.000 0.942 162 N CB 0.917 39.416 38.487 0.020 0.000 1.199 162 N HN 0.574 nan 8.380 nan 0.000 0.532 163 Q N 0.664 120.464 119.800 0.001 0.000 2.112 163 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 163 Q C 2.137 178.139 176.000 0.003 0.000 0.987 163 Q CA 2.289 58.090 55.803 -0.004 0.000 0.858 163 Q CB -0.628 28.105 28.738 -0.008 0.000 0.905 163 Q HN 0.739 nan 8.270 nan 0.000 0.420 164 S N -0.582 115.123 115.700 0.008 0.000 2.368 164 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 164 S C 1.634 176.244 174.600 0.016 0.000 1.029 164 S CA 1.397 59.604 58.200 0.010 0.000 0.988 164 S CB -0.289 62.918 63.200 0.011 0.000 0.838 164 S HN 0.594 nan 8.310 nan 0.000 0.462 165 E N 0.299 120.514 120.200 0.024 0.000 2.150 165 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 165 E C 2.107 178.720 176.600 0.023 0.000 0.985 165 E CA 1.221 57.642 56.400 0.034 0.000 0.814 165 E CB -0.197 29.541 29.700 0.063 0.000 0.752 165 E HN 0.420 nan 8.360 nan 0.000 0.466 166 V N 1.414 121.337 119.914 0.015 0.000 2.515 166 V HA -0.205 3.914 4.120 -0.000 0.000 0.250 166 V C 2.171 178.277 176.094 0.020 0.000 1.058 166 V CA 1.279 63.584 62.300 0.007 0.000 1.064 166 V CB -0.347 31.482 31.823 0.010 0.000 0.675 166 V HN 0.257 nan 8.190 nan 0.000 0.461 167 L N 0.117 121.356 121.223 0.027 0.000 2.109 167 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 167 L C 2.304 179.185 176.870 0.018 0.000 1.086 167 L CA 1.318 56.179 54.840 0.035 0.000 0.760 167 L CB -0.480 41.590 42.059 0.019 0.000 0.910 167 L HN 0.333 nan 8.230 nan 0.000 0.437 168 A N -0.783 122.043 122.820 0.011 0.000 2.337 168 A HA 0.186 4.506 4.320 -0.000 0.000 0.227 168 A C 0.831 178.414 177.584 -0.001 0.000 1.259 168 A CA 0.290 52.330 52.037 0.005 0.000 0.870 168 A CB -0.281 18.725 19.000 0.009 0.000 0.927 168 A HN 0.389 nan 8.150 nan 0.000 0.497 169 S N -1.573 114.123 115.700 -0.008 0.000 2.634 169 S HA 0.676 5.146 4.470 -0.000 0.000 0.296 169 S C -0.553 174.024 174.600 -0.039 0.000 1.104 169 S CA -0.696 57.495 58.200 -0.015 0.000 0.920 169 S CB 1.455 64.653 63.200 -0.002 0.000 1.111 169 S HN 0.131 nan 8.310 nan 0.000 0.493 170 V N 1.532 121.423 119.914 -0.039 0.000 2.583 170 V HA 0.518 4.638 4.120 -0.000 0.000 0.287 170 V C 1.365 177.436 176.094 -0.039 0.000 1.051 170 V CA 0.418 62.686 62.300 -0.054 0.000 1.010 170 V CB 1.073 32.866 31.823 -0.050 0.000 0.988 170 V HN 1.199 nan 8.190 nan 0.000 0.478 171 G N 2.006 110.781 108.800 -0.041 0.000 3.159 171 G HA2 0.589 4.549 3.960 -0.000 0.000 0.232 171 G HA3 0.589 4.549 3.960 -0.000 0.000 0.232 171 G C 0.467 175.386 174.900 0.032 0.000 1.116 171 G CA 0.572 45.706 45.100 0.057 0.000 0.767 171 G HN 1.341 nan 8.290 nan 0.000 0.547 172 G N -0.821 107.956 108.800 -0.039 0.000 2.302 172 G HA2 0.371 4.331 3.960 -0.000 0.000 0.264 172 G HA3 0.371 4.331 3.960 -0.000 0.000 0.264 172 G C -1.250 173.620 174.900 -0.050 0.000 1.335 172 G CA -0.058 45.001 45.100 -0.068 0.000 0.982 172 G HN 0.720 nan 8.290 nan 0.000 0.473 173 S N -0.467 115.217 115.700 -0.028 0.000 2.540 173 S HA 0.710 5.180 4.470 -0.000 0.000 0.275 173 S C -0.555 174.078 174.600 0.055 0.000 1.123 173 S CA -0.395 57.812 58.200 0.012 0.000 0.907 173 S CB 1.740 64.954 63.200 0.024 0.000 1.081 173 S HN 0.964 nan 8.310 nan 0.000 0.476 174 M N 4.365 124.000 119.600 0.059 0.000 2.046 174 M HA 0.484 4.963 4.480 -0.000 0.000 0.309 174 M C -1.762 174.613 176.300 0.125 0.000 0.935 174 M CA -0.674 54.678 55.300 0.086 0.000 0.915 174 M CB 0.228 32.841 32.600 0.020 0.000 1.474 174 M HN 0.451 nan 8.290 nan 0.000 0.415 175 I N 6.685 127.363 120.570 0.179 0.000 2.301 175 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 175 I C -0.162 176.084 176.117 0.216 0.000 1.046 175 I CA -0.304 61.103 61.300 0.178 0.000 1.282 175 I CB 0.227 38.344 38.000 0.195 0.000 1.409 175 I HN 0.722 nan 8.210 nan 0.000 0.484 176 I N 5.518 126.211 120.570 0.206 0.000 2.312 176 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 176 I C 1.177 177.444 176.117 0.250 0.000 1.031 176 I CA 0.080 61.548 61.300 0.280 0.000 1.293 176 I CB 1.012 39.155 38.000 0.237 0.000 1.403 176 I HN 0.860 nan 8.210 nan 0.000 0.484 177 G N 3.874 112.863 108.800 0.315 0.000 2.176 177 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.232 177 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.232 177 G C 0.211 175.214 174.900 0.170 0.000 0.986 177 G CA -0.256 44.984 45.100 0.233 0.000 0.643 177 G HN 1.161 nan 8.290 nan 0.000 0.522 178 G N -1.191 107.705 108.800 0.161 0.000 2.494 178 G HA2 0.628 4.588 3.960 -0.000 0.000 0.308 178 G HA3 0.628 4.588 3.960 -0.000 0.000 0.308 178 G C -1.577 173.390 174.900 0.112 0.000 1.263 178 G CA -0.285 44.886 45.100 0.118 0.000 0.840 178 G HN 0.789 nan 8.290 nan 0.000 0.479 179 I N 0.709 121.337 120.570 0.096 0.000 2.647 179 I HA 0.396 4.566 4.170 -0.000 0.000 0.295 179 I C -1.484 174.659 176.117 0.044 0.000 1.078 179 I CA -0.687 60.685 61.300 0.121 0.000 1.048 179 I CB 2.520 40.552 38.000 0.053 0.000 1.239 179 I HN 0.403 nan 8.210 nan 0.000 0.421 180 D N 4.559 125.002 120.400 0.072 0.000 2.492 180 D HA 0.232 4.872 4.640 -0.000 0.000 0.248 180 D C 0.586 176.786 176.300 -0.168 0.000 1.101 180 D CA -0.383 53.583 54.000 -0.057 0.000 0.840 180 D CB 1.180 41.965 40.800 -0.025 0.000 1.209 180 D HN 0.580 nan 8.370 nan 0.000 0.524 181 H N 1.636 120.704 119.070 -0.002 0.000 2.521 181 H HA -0.086 4.470 4.556 -0.000 0.000 0.286 181 H C 1.855 176.959 175.328 -0.373 0.000 1.034 181 H CA 1.016 56.928 56.048 -0.227 0.000 1.278 181 H CB 0.337 29.988 29.762 -0.184 0.000 1.386 181 H HN 0.378 nan 8.280 nan 0.000 0.567 182 S N 0.539 116.148 115.700 -0.151 0.000 2.561 182 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 182 S C 1.859 176.333 174.600 -0.210 0.000 0.977 182 S CA 0.089 58.193 58.200 -0.160 0.000 0.926 182 S CB -0.433 62.711 63.200 -0.094 0.000 0.769 182 S HN 0.290 nan 8.310 nan 0.000 0.533 183 L N 0.274 121.310 121.223 -0.312 0.000 2.558 183 L HA 0.309 4.648 4.340 -0.000 0.000 0.225 183 L C 0.470 177.211 176.870 -0.215 0.000 1.128 183 L CA -0.139 54.472 54.840 -0.382 0.000 0.868 183 L CB -0.402 41.167 42.059 -0.816 0.000 1.006 183 L HN 0.596 nan 8.230 nan 0.000 0.454 184 Y N -2.477 117.672 120.300 -0.250 0.000 2.705 184 Y HA 0.683 5.232 4.550 -0.000 0.000 0.332 184 Y C -0.465 175.441 175.900 0.011 0.000 1.221 184 Y CA -1.570 56.495 58.100 -0.058 0.000 1.059 184 Y CB 0.904 39.397 38.460 0.055 0.000 1.298 184 Y HN -0.117 nan 8.280 nan 0.000 0.459 185 T N -1.090 113.570 114.554 0.178 0.000 2.916 185 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 185 T C 0.294 175.130 174.700 0.228 0.000 1.055 185 T CA -0.308 61.837 62.100 0.075 0.000 1.009 185 T CB 1.107 70.007 68.868 0.054 0.000 1.118 185 T HN 2.360 nan 8.240 nan 0.000 0.497 186 G N 1.619 110.510 108.800 0.152 0.000 2.698 186 G HA2 0.075 4.035 3.960 -0.000 0.000 0.233 186 G HA3 0.075 4.035 3.960 -0.000 0.000 0.233 186 G C -0.134 174.929 174.900 0.270 0.000 1.352 186 G CA -0.293 44.918 45.100 0.185 0.000 0.879 186 G HN 1.941 nan 8.290 nan 0.000 0.567 187 S N -1.028 114.802 115.700 0.216 0.000 2.690 187 S HA 0.783 5.253 4.470 -0.000 0.000 0.291 187 S C 0.089 174.714 174.600 0.041 0.000 1.138 187 S CA -0.876 57.407 58.200 0.139 0.000 1.013 187 S CB 2.003 65.182 63.200 -0.036 0.000 1.053 187 S HN 0.860 nan 8.310 nan 0.000 0.539 188 L N 1.112 122.244 121.223 -0.152 0.000 2.305 188 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 188 L C -1.108 175.437 176.870 -0.541 0.000 1.085 188 L CA -0.340 54.273 54.840 -0.378 0.000 0.813 188 L CB 0.537 42.283 42.059 -0.521 0.000 1.157 188 L HN 0.706 nan 8.230 nan 0.000 0.436 189 W N 2.527 123.422 121.300 -0.674 0.000 2.587 189 W HA 0.452 5.112 4.660 -0.000 0.000 0.324 189 W C -0.764 175.151 176.519 -1.007 0.000 1.040 189 W CA -0.236 56.559 57.345 -0.916 0.000 1.222 189 W CB 1.219 29.771 29.460 -1.513 0.000 1.381 189 W HN 0.201 nan 8.180 nan 0.000 0.483 190 Y N 1.548 121.670 120.300 -0.297 0.000 2.387 190 Y HA 0.553 5.103 4.550 -0.000 0.000 0.336 190 Y C 0.586 176.646 175.900 0.267 0.000 1.067 190 Y CA -0.746 57.333 58.100 -0.035 0.000 1.114 190 Y CB 2.096 40.517 38.460 -0.065 0.000 1.208 190 Y HN 0.143 nan 8.280 nan 0.000 0.458 191 T N 4.405 119.276 114.554 0.527 0.000 2.863 191 T HA 0.524 4.873 4.350 -0.000 0.000 0.285 191 T C -2.865 172.018 174.700 0.304 0.000 1.009 191 T CA -2.618 59.772 62.100 0.483 0.000 0.989 191 T CB 1.148 70.280 68.868 0.439 0.000 1.004 191 T HN 0.249 nan 8.240 nan 0.000 0.455 192 P HA 0.318 nan 4.420 nan 0.000 0.271 192 P C -0.536 176.873 177.300 0.182 0.000 1.218 192 P CA -0.314 62.892 63.100 0.176 0.000 0.780 192 P CB 0.361 32.146 31.700 0.141 0.000 0.901 193 I N 3.284 123.961 120.570 0.178 0.000 2.379 193 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 193 I C 1.978 178.197 176.117 0.170 0.000 1.063 193 I CA -0.079 61.351 61.300 0.216 0.000 1.351 193 I CB 0.614 38.768 38.000 0.257 0.000 1.410 193 I HN 0.458 nan 8.210 nan 0.000 0.505 194 R N 5.365 125.978 120.500 0.189 0.000 2.081 194 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 194 R C 0.757 177.125 176.300 0.114 0.000 1.131 194 R CA 1.310 57.501 56.100 0.153 0.000 0.960 194 R CB 0.339 30.750 30.300 0.184 0.000 0.856 194 R HN 0.560 nan 8.270 nan 0.000 0.436 195 R N 0.065 120.663 120.500 0.163 0.000 2.643 195 R HA 0.116 4.456 4.340 -0.000 0.000 0.269 195 R C -1.598 174.781 176.300 0.131 0.000 1.037 195 R CA -0.457 55.678 56.100 0.058 0.000 0.894 195 R CB 1.804 32.060 30.300 -0.074 0.000 1.238 195 R HN 0.117 nan 8.270 nan 0.000 0.459 196 E N 4.081 124.202 120.200 -0.132 0.000 1.924 196 E HA 0.111 4.461 4.350 -0.000 0.000 0.261 196 E C -0.001 176.515 176.600 -0.141 0.000 1.088 196 E CA -0.082 56.007 56.400 -0.517 0.000 0.909 196 E CB 0.346 29.368 29.700 -1.129 0.000 1.112 196 E HN 0.467 nan 8.360 nan 0.000 0.425 197 W N 1.844 123.084 121.300 -0.101 0.000 4.757 197 W HA 0.196 4.856 4.660 -0.000 0.000 0.172 197 W C -0.354 176.155 176.519 -0.016 0.000 3.206 197 W CA -0.198 57.118 57.345 -0.049 0.000 1.735 197 W CB -0.446 28.959 29.460 -0.093 0.000 1.720 197 W HN 0.073 nan 8.180 nan 0.000 0.705 198 Y N 0.472 120.579 120.300 -0.322 0.000 2.418 198 Y HA 0.359 4.909 4.550 -0.000 0.000 0.327 198 Y C -0.186 175.652 175.900 -0.103 0.000 1.309 198 Y CA -0.628 57.274 58.100 -0.330 0.000 1.423 198 Y CB 0.136 38.239 38.460 -0.595 0.000 1.423 198 Y HN -0.171 nan 8.280 nan 0.000 0.532 199 Y N 1.020 121.530 120.300 0.349 0.000 2.632 199 Y HA 0.109 4.659 4.550 -0.000 0.000 0.336 199 Y C 0.377 176.439 175.900 0.270 0.000 1.237 199 Y CA -0.326 57.995 58.100 0.370 0.000 1.595 199 Y CB -0.232 38.469 38.460 0.402 0.000 1.508 199 Y HN 0.407 nan 8.280 nan 0.000 0.480 200 E N 2.796 123.209 120.200 0.355 0.000 2.289 200 E HA 0.458 4.808 4.350 -0.000 0.000 0.278 200 E C -0.738 176.027 176.600 0.274 0.000 1.032 200 E CA -0.564 56.016 56.400 0.301 0.000 0.854 200 E CB 0.860 30.826 29.700 0.442 0.000 1.046 200 E HN 0.403 nan 8.360 nan 0.000 0.409 201 V N 1.617 121.657 119.914 0.210 0.000 3.156 201 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 201 V C -0.523 175.652 176.094 0.134 0.000 1.208 201 V CA -1.008 61.396 62.300 0.173 0.000 1.063 201 V CB 1.632 33.549 31.823 0.156 0.000 1.098 201 V HN 0.661 nan 8.190 nan 0.000 0.452 202 I N 1.460 122.089 120.570 0.099 0.000 2.439 202 I HA 0.484 4.654 4.170 -0.000 0.000 0.285 202 I C -0.841 175.294 176.117 0.030 0.000 1.021 202 I CA -0.385 60.967 61.300 0.086 0.000 1.091 202 I CB 1.852 39.912 38.000 0.099 0.000 1.242 202 I HN 0.510 nan 8.210 nan 0.000 0.439 203 I N 6.654 127.246 120.570 0.038 0.000 2.365 203 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 203 I C 1.087 177.247 176.117 0.072 0.000 1.004 203 I CA -0.223 61.065 61.300 -0.020 0.000 1.311 203 I CB 1.627 39.596 38.000 -0.051 0.000 1.401 203 I HN 0.484 nan 8.210 nan 0.000 0.491 204 V N 2.756 122.682 119.914 0.020 0.000 3.528 204 V HA 0.440 4.560 4.120 -0.000 0.000 0.294 204 V C 0.419 176.541 176.094 0.047 0.000 1.404 204 V CA -0.036 62.308 62.300 0.074 0.000 1.065 204 V CB -0.134 31.702 31.823 0.020 0.000 0.904 204 V HN 0.865 nan 8.190 nan 0.000 0.435 205 R N -0.381 120.056 120.500 -0.104 0.000 2.664 205 R HA 0.672 5.012 4.340 -0.000 0.000 0.260 205 R C -2.502 173.584 176.300 -0.357 0.000 1.062 205 R CA -0.343 55.606 56.100 -0.251 0.000 0.902 205 R CB 2.590 32.522 30.300 -0.612 0.000 1.258 205 R HN 0.056 nan 8.270 nan 0.000 0.465 206 V N 2.689 122.343 119.914 -0.434 0.000 2.686 206 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 206 V C -0.822 175.189 176.094 -0.139 0.000 1.065 206 V CA -0.728 61.362 62.300 -0.349 0.000 0.894 206 V CB 2.039 33.503 31.823 -0.599 0.000 1.004 206 V HN 0.785 nan 8.190 nan 0.000 0.424 207 E N 4.188 124.358 120.200 -0.050 0.000 2.288 207 E HA 0.630 4.980 4.350 -0.000 0.000 0.268 207 E C -1.536 175.061 176.600 -0.003 0.000 0.885 207 E CA -0.875 55.519 56.400 -0.010 0.000 0.767 207 E CB 2.731 32.457 29.700 0.044 0.000 1.220 207 E HN 0.368 nan 8.360 nan 0.000 0.427 208 I N 2.404 122.982 120.570 0.013 0.000 2.411 208 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 208 I C 0.189 176.340 176.117 0.056 0.000 1.012 208 I CA -0.431 60.893 61.300 0.041 0.000 1.119 208 I CB 0.592 38.613 38.000 0.036 0.000 1.261 208 I HN 0.759 nan 8.210 nan 0.000 0.448 209 N N 4.679 123.428 118.700 0.081 0.000 2.714 209 N HA -0.247 4.493 4.740 -0.000 0.000 0.252 209 N C 1.189 176.730 175.510 0.051 0.000 1.014 209 N CA 0.645 53.742 53.050 0.078 0.000 0.735 209 N CB -0.351 38.187 38.487 0.086 0.000 0.924 209 N HN 1.157 nan 8.380 nan 0.000 0.540 210 G N -0.242 108.583 108.800 0.041 0.000 2.212 210 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.266 210 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.266 210 G C -0.097 174.812 174.900 0.014 0.000 0.978 210 G CA 0.744 45.862 45.100 0.030 0.000 0.632 210 G HN 0.615 nan 8.290 nan 0.000 0.537 211 Q N 0.998 120.806 119.800 0.013 0.000 2.294 211 Q HA 0.436 4.776 4.340 -0.000 0.000 0.257 211 Q C -0.398 175.595 176.000 -0.011 0.000 0.955 211 Q CA -0.639 55.164 55.803 -0.000 0.000 0.936 211 Q CB 0.585 29.326 28.738 0.004 0.000 1.188 211 Q HN 0.235 nan 8.270 nan 0.000 0.420 212 D N 3.684 124.067 120.400 -0.028 0.000 2.450 212 D HA -0.084 4.556 4.640 -0.000 0.000 0.247 212 D C 0.631 176.926 176.300 -0.010 0.000 1.162 212 D CA 0.013 53.989 54.000 -0.040 0.000 0.879 212 D CB 0.908 41.671 40.800 -0.061 0.000 1.163 212 D HN 0.600 nan 8.370 nan 0.000 0.472 213 L N 4.108 125.339 121.223 0.013 0.000 2.275 213 L HA -0.006 4.334 4.340 -0.000 0.000 0.215 213 L C 1.451 178.360 176.870 0.066 0.000 1.119 213 L CA 1.058 55.929 54.840 0.051 0.000 0.790 213 L CB -0.850 41.268 42.059 0.099 0.000 0.919 213 L HN 0.759 nan 8.230 nan 0.000 0.443 214 K N -0.127 120.313 120.400 0.066 0.000 3.148 214 K HA -0.236 4.084 4.320 -0.000 0.000 0.267 214 K C -0.306 176.300 176.600 0.010 0.000 0.996 214 K CA 0.455 56.760 56.287 0.030 0.000 0.737 214 K CB -0.939 31.558 32.500 -0.006 0.000 1.308 214 K HN 0.326 nan 8.250 nan 0.000 0.470 215 M N 0.371 119.983 119.600 0.020 0.000 2.598 215 M HA 0.155 4.635 4.480 -0.000 0.000 0.317 215 M C 0.125 176.267 176.300 -0.265 0.000 1.201 215 M CA -0.916 54.295 55.300 -0.148 0.000 0.971 215 M CB 1.001 33.456 32.600 -0.242 0.000 1.657 215 M HN 0.080 nan 8.290 nan 0.000 0.470 216 D N 1.197 121.448 120.400 -0.248 0.000 2.451 216 D HA -0.018 4.622 4.640 -0.000 0.000 0.254 216 D C 1.159 177.230 176.300 -0.381 0.000 1.204 216 D CA -0.249 53.620 54.000 -0.219 0.000 0.896 216 D CB 0.849 41.553 40.800 -0.159 0.000 1.136 216 D HN 0.786 nan 8.370 nan 0.000 0.499 217 C N 3.835 122.967 119.300 -0.281 0.000 2.400 217 C HA -0.096 4.364 4.460 -0.000 0.000 0.291 217 C C 1.949 176.834 174.990 -0.176 0.000 1.372 217 C CA 0.203 59.064 59.018 -0.262 0.000 1.800 217 C CB -0.803 26.961 27.740 0.040 0.000 1.869 217 C HN 0.633 nan 8.230 nan 0.000 0.533 218 K N 0.794 121.123 120.400 -0.118 0.000 2.283 218 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 218 K C 2.097 178.682 176.600 -0.026 0.000 1.048 218 K CA 1.160 57.449 56.287 0.004 0.000 0.948 218 K CB -0.147 32.388 32.500 0.058 0.000 0.742 218 K HN 0.576 nan 8.250 nan 0.000 0.458 219 E N 0.337 120.413 120.200 -0.207 0.000 2.153 219 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 219 E C 1.772 178.348 176.600 -0.040 0.000 0.988 219 E CA 1.283 57.574 56.400 -0.182 0.000 0.811 219 E CB -0.237 29.273 29.700 -0.317 0.000 0.746 219 E HN 0.545 nan 8.360 nan 0.000 0.466 220 Y N 0.806 121.132 120.300 0.043 0.000 2.421 220 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 220 Y C 1.443 177.368 175.900 0.042 0.000 1.136 220 Y CA 0.368 58.487 58.100 0.032 0.000 1.255 220 Y CB 0.157 38.622 38.460 0.008 0.000 0.991 220 Y HN 0.022 nan 8.280 nan 0.000 0.552 221 N N -0.937 117.878 118.700 0.192 0.000 2.291 221 N HA -0.041 4.699 4.740 -0.000 0.000 0.244 221 N C -0.748 174.825 175.510 0.105 0.000 1.216 221 N CA -0.184 52.955 53.050 0.148 0.000 0.879 221 N CB 0.085 38.677 38.487 0.175 0.000 1.167 221 N HN 0.178 nan 8.380 nan 0.000 0.515 222 Y N 2.911 123.156 120.300 -0.092 0.000 2.828 222 Y HA -0.030 4.520 4.550 -0.000 0.000 0.359 222 Y C 0.961 176.637 175.900 -0.374 0.000 1.258 222 Y CA 0.612 58.522 58.100 -0.318 0.000 1.652 222 Y CB -0.514 37.790 38.460 -0.261 0.000 1.232 222 Y HN 0.335 nan 8.280 nan 0.000 0.513 223 D N 1.780 121.668 120.400 -0.853 0.000 3.196 223 D HA -0.193 4.447 4.640 -0.000 0.000 0.237 223 D C -0.975 175.338 176.300 0.021 0.000 0.807 223 D CA 1.605 55.268 54.000 -0.562 0.000 2.019 223 D CB -1.120 39.322 40.800 -0.597 0.000 1.261 223 D HN 0.687 nan 8.370 nan 0.000 0.608 224 K N -1.092 119.293 120.400 -0.025 0.000 2.711 224 K HA 0.694 5.014 4.320 -0.000 0.000 0.294 224 K C -1.776 174.825 176.600 0.001 0.000 1.037 224 K CA -0.869 55.470 56.287 0.086 0.000 0.858 224 K CB 1.547 34.122 32.500 0.126 0.000 1.521 224 K HN 0.060 nan 8.250 nan 0.000 0.386 225 S N 1.017 116.741 115.700 0.039 0.000 2.594 225 S HA 0.626 5.096 4.470 -0.000 0.000 0.296 225 S C -0.562 174.046 174.600 0.014 0.000 1.124 225 S CA -0.865 57.344 58.200 0.014 0.000 1.011 225 S CB 0.571 63.804 63.200 0.054 0.000 1.016 225 S HN 0.561 nan 8.310 nan 0.000 0.485 226 I N -0.464 120.085 120.570 -0.035 0.000 2.892 226 I HA 0.789 4.959 4.170 -0.000 0.000 0.306 226 I C -1.175 175.002 176.117 0.100 0.000 1.078 226 I CA -1.250 60.058 61.300 0.013 0.000 1.032 226 I CB 1.846 39.741 38.000 -0.175 0.000 1.229 226 I HN 0.239 nan 8.210 nan 0.000 0.435 227 V N 3.102 123.151 119.914 0.224 0.000 2.333 227 V HA 0.332 4.452 4.120 -0.000 0.000 0.274 227 V C -0.804 175.455 176.094 0.275 0.000 1.028 227 V CA 0.059 62.515 62.300 0.261 0.000 0.851 227 V CB 0.742 32.745 31.823 0.299 0.000 1.000 227 V HN 0.718 nan 8.190 nan 0.000 0.456 228 D N 3.209 123.714 120.400 0.175 0.000 2.420 228 D HA 0.203 4.843 4.640 -0.000 0.000 0.255 228 D C 1.115 177.467 176.300 0.087 0.000 1.185 228 D CA -0.168 53.906 54.000 0.124 0.000 0.904 228 D CB 1.869 42.709 40.800 0.066 0.000 1.102 228 D HN 0.486 nan 8.370 nan 0.000 0.534 229 S N 1.323 117.060 115.700 0.063 0.000 2.555 229 S HA 0.028 4.497 4.470 -0.000 0.000 0.230 229 S C 1.694 176.304 174.600 0.016 0.000 0.978 229 S CA 0.532 58.755 58.200 0.037 0.000 0.934 229 S CB 0.163 63.351 63.200 -0.019 0.000 0.766 229 S HN 0.383 nan 8.310 nan 0.000 0.533 230 G N 0.219 109.011 108.800 -0.013 0.000 3.042 230 G HA2 0.274 4.233 3.960 -0.000 0.000 0.212 230 G HA3 0.274 4.233 3.960 -0.000 0.000 0.212 230 G C 0.143 175.014 174.900 -0.048 0.000 1.166 230 G CA -0.057 45.001 45.100 -0.071 0.000 0.767 230 G HN 0.476 nan 8.290 nan 0.000 0.546 231 T N 0.360 114.913 114.554 -0.001 0.000 2.797 231 T HA 0.371 4.721 4.350 -0.000 0.000 0.279 231 T C 1.369 176.087 174.700 0.031 0.000 0.991 231 T CA -0.349 61.755 62.100 0.007 0.000 0.979 231 T CB 1.941 70.811 68.868 0.004 0.000 0.943 231 T HN -0.024 nan 8.240 nan 0.000 0.444 232 T N 3.202 117.773 114.554 0.027 0.000 2.701 232 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 232 T C 1.079 175.802 174.700 0.038 0.000 1.040 232 T CA 1.028 63.154 62.100 0.043 0.000 1.147 232 T CB -0.097 68.790 68.868 0.030 0.000 0.865 232 T HN 0.431 nan 8.240 nan 0.000 0.426 233 N N 0.764 119.469 118.700 0.009 0.000 2.434 233 N HA 0.338 5.078 4.740 -0.000 0.000 0.266 233 N C -0.789 174.715 175.510 -0.010 0.000 1.223 233 N CA -0.590 52.451 53.050 -0.015 0.000 0.972 233 N CB 0.416 38.869 38.487 -0.057 0.000 1.207 233 N HN 0.153 nan 8.380 nan 0.000 0.525 234 L N 1.465 122.671 121.223 -0.028 0.000 2.255 234 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 234 L C -0.322 176.525 176.870 -0.039 0.000 1.046 234 L CA -0.432 54.398 54.840 -0.016 0.000 0.816 234 L CB 0.082 42.130 42.059 -0.019 0.000 1.197 234 L HN 0.277 nan 8.230 nan 0.000 0.427 235 R N 6.218 126.696 120.500 -0.036 0.000 2.407 235 R HA 0.646 4.986 4.340 -0.000 0.000 0.303 235 R C -1.188 175.101 176.300 -0.018 0.000 0.981 235 R CA -0.734 55.331 56.100 -0.059 0.000 0.905 235 R CB 1.917 32.171 30.300 -0.077 0.000 1.099 235 R HN 0.597 nan 8.270 nan 0.000 0.459 236 L N 3.406 124.636 121.223 0.011 0.000 2.381 236 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 236 L C -2.388 174.536 176.870 0.091 0.000 0.997 236 L CA -2.697 52.196 54.840 0.088 0.000 0.818 236 L CB 2.332 44.508 42.059 0.196 0.000 1.310 236 L HN 0.246 nan 8.230 nan 0.000 0.416 237 P HA -0.040 nan 4.420 nan 0.000 0.265 237 P C 0.319 177.714 177.300 0.158 0.000 1.187 237 P CA 0.001 63.166 63.100 0.108 0.000 0.766 237 P CB 0.672 32.464 31.700 0.155 0.000 0.820 238 K N 3.740 124.223 120.400 0.138 0.000 2.052 238 K HA -0.290 4.030 4.320 -0.000 0.000 0.215 238 K C 1.451 178.162 176.600 0.185 0.000 1.053 238 K CA 2.045 58.436 56.287 0.173 0.000 0.934 238 K CB -0.158 32.415 32.500 0.122 0.000 0.717 238 K HN 0.268 nan 8.250 nan 0.000 0.450 239 K N -0.082 120.391 120.400 0.121 0.000 2.097 239 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 239 K C 2.023 178.676 176.600 0.088 0.000 1.049 239 K CA 1.603 57.933 56.287 0.073 0.000 0.933 239 K CB 0.026 32.532 32.500 0.010 0.000 0.717 239 K HN 0.054 nan 8.250 nan 0.000 0.442 240 V N 0.704 120.699 119.914 0.136 0.000 2.323 240 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 240 V C 1.938 178.126 176.094 0.157 0.000 1.041 240 V CA 1.422 63.824 62.300 0.169 0.000 1.025 240 V CB -0.562 31.407 31.823 0.244 0.000 0.656 240 V HN 0.200 nan 8.190 nan 0.000 0.451 241 F N 1.637 121.625 119.950 0.063 0.000 2.126 241 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 241 F C 2.427 178.262 175.800 0.058 0.000 1.096 241 F CA 1.835 59.871 58.000 0.060 0.000 1.255 241 F CB -0.201 38.835 39.000 0.060 0.000 0.997 241 F HN 0.124 nan 8.300 nan 0.000 0.479 242 E N 0.627 120.818 120.200 -0.016 0.000 2.051 242 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 242 E C 2.453 178.955 176.600 -0.164 0.000 0.991 242 E CA 1.313 57.643 56.400 -0.117 0.000 0.799 242 E CB -1.092 28.613 29.700 0.007 0.000 0.748 242 E HN 0.485 nan 8.360 nan 0.000 0.449 243 A N 1.371 124.141 122.820 -0.083 0.000 1.898 243 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 243 A C 2.410 179.936 177.584 -0.097 0.000 1.181 243 A CA 1.911 53.907 52.037 -0.068 0.000 0.620 243 A CB -0.568 18.428 19.000 -0.007 0.000 0.819 243 A HN 0.257 nan 8.150 nan 0.000 0.442 244 A N -0.395 122.363 122.820 -0.103 0.000 1.858 244 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 244 A C 2.214 179.703 177.584 -0.159 0.000 1.190 244 A CA 1.901 53.879 52.037 -0.098 0.000 0.617 244 A CB -1.067 17.895 19.000 -0.064 0.000 0.827 244 A HN 0.418 nan 8.150 nan 0.000 0.443 245 V N 0.412 120.134 119.914 -0.319 0.000 2.407 245 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 245 V C 2.542 178.389 176.094 -0.413 0.000 1.055 245 V CA 2.395 64.460 62.300 -0.390 0.000 1.049 245 V CB -0.704 30.757 31.823 -0.603 0.000 0.662 245 V HN 0.706 nan 8.190 nan 0.000 0.455 246 K N -0.026 120.190 120.400 -0.307 0.000 2.057 246 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 246 K C 2.473 178.957 176.600 -0.194 0.000 1.049 246 K CA 1.828 57.964 56.287 -0.252 0.000 0.931 246 K CB -0.297 32.102 32.500 -0.168 0.000 0.714 246 K HN 0.401 nan 8.250 nan 0.000 0.440 247 S N 0.340 115.960 115.700 -0.134 0.000 2.383 247 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 247 S C 1.874 176.450 174.600 -0.041 0.000 1.026 247 S CA 0.891 59.048 58.200 -0.072 0.000 0.981 247 S CB -0.206 62.971 63.200 -0.039 0.000 0.818 247 S HN 0.353 nan 8.310 nan 0.000 0.472 248 I N 0.976 121.521 120.570 -0.042 0.000 2.315 248 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 248 I C 2.525 178.678 176.117 0.060 0.000 1.117 248 I CA 1.040 62.399 61.300 0.099 0.000 1.404 248 I CB -0.229 37.920 38.000 0.248 0.000 1.071 248 I HN 0.236 nan 8.210 nan 0.000 0.419 249 K N 0.979 121.228 120.400 -0.252 0.000 2.057 249 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 249 K C 2.292 178.851 176.600 -0.069 0.000 1.049 249 K CA 1.502 57.629 56.287 -0.266 0.000 0.931 249 K CB -0.245 31.928 32.500 -0.546 0.000 0.714 249 K HN 0.299 nan 8.250 nan 0.000 0.440 250 A N 1.468 124.238 122.820 -0.083 0.000 1.902 250 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 250 A C 2.346 179.926 177.584 -0.008 0.000 1.181 250 A CA 1.810 53.820 52.037 -0.045 0.000 0.623 250 A CB -0.612 18.359 19.000 -0.048 0.000 0.818 250 A HN 0.335 nan 8.150 nan 0.000 0.443 251 A N 0.026 122.860 122.820 0.023 0.000 1.969 251 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 251 A C 2.124 179.724 177.584 0.025 0.000 1.169 251 A CA 1.936 54.000 52.037 0.045 0.000 0.635 251 A CB -0.581 18.479 19.000 0.099 0.000 0.810 251 A HN 1.029 nan 8.150 nan 0.000 0.445 252 S N -0.365 115.356 115.700 0.035 0.000 2.575 252 S HA 0.106 4.576 4.470 -0.000 0.000 0.237 252 S C 1.381 175.969 174.600 -0.020 0.000 0.975 252 S CA 0.593 58.760 58.200 -0.055 0.000 0.960 252 S CB -0.347 62.771 63.200 -0.136 0.000 0.822 252 S HN 0.748 nan 8.310 nan 0.000 0.472 253 S N 2.328 118.019 115.700 -0.014 0.000 2.420 253 S HA -0.215 4.255 4.470 -0.000 0.000 0.237 253 S C 1.990 176.544 174.600 -0.077 0.000 1.023 253 S CA 1.686 59.864 58.200 -0.037 0.000 0.991 253 S CB -1.768 61.411 63.200 -0.036 0.000 0.792 253 S HN 0.802 nan 8.310 nan 0.000 0.488 254 T N -0.926 113.581 114.554 -0.079 0.000 2.996 254 T HA 0.021 4.371 4.350 -0.000 0.000 0.271 254 T C 0.413 175.040 174.700 -0.122 0.000 1.126 254 T CA 0.835 62.885 62.100 -0.084 0.000 1.103 254 T CB -0.459 68.368 68.868 -0.068 0.000 0.870 254 T HN 0.634 nan 8.240 nan 0.000 0.528 255 E N 0.431 120.514 120.200 -0.195 0.000 2.256 255 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 255 E C -0.962 175.246 176.600 -0.654 0.000 0.877 255 E CA -1.027 55.151 56.400 -0.371 0.000 0.757 255 E CB 1.421 30.928 29.700 -0.321 0.000 1.183 255 E HN 0.022 nan 8.360 nan 0.000 0.418 256 K N 2.462 122.503 120.400 -0.599 0.000 2.138 256 K HA 0.517 4.837 4.320 -0.000 0.000 0.263 256 K C -0.771 175.433 176.600 -0.660 0.000 0.965 256 K CA -0.400 55.606 56.287 -0.469 0.000 0.868 256 K CB 0.840 33.235 32.500 -0.174 0.000 1.083 256 K HN 0.349 nan 8.250 nan 0.000 0.443 257 F N 2.297 122.338 119.950 0.152 0.000 2.561 257 F HA 0.385 4.912 4.527 0.000 0.000 0.321 257 F C -1.628 174.270 175.800 0.163 0.000 1.065 257 F CA -2.196 55.814 58.000 0.018 0.000 0.934 257 F CB 1.167 40.007 39.000 -0.267 0.000 1.215 257 F HN 0.349 nan 8.300 nan 0.000 0.471 258 P HA 0.044 nan 4.420 nan 0.000 0.269 258 P C -0.202 177.309 177.300 0.352 0.000 1.209 258 P CA -0.016 63.226 63.100 0.237 0.000 0.776 258 P CB 1.004 32.791 31.700 0.145 0.000 0.876 259 D N 2.046 122.634 120.400 0.313 0.000 2.190 259 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 259 D C 2.177 178.662 176.300 0.309 0.000 0.992 259 D CA 1.926 56.138 54.000 0.353 0.000 0.854 259 D CB -0.744 40.189 40.800 0.221 0.000 0.936 259 D HN 0.649 nan 8.370 nan 0.000 0.462 260 G N -0.380 108.554 108.800 0.223 0.000 2.471 260 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 260 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 260 G C 1.370 176.364 174.900 0.157 0.000 1.125 260 G CA 0.236 45.439 45.100 0.171 0.000 0.775 260 G HN 0.286 nan 8.290 nan 0.000 0.548 261 F N 0.494 120.437 119.950 -0.012 0.000 2.113 261 F HA 0.017 4.544 4.527 -0.000 0.000 0.297 261 F C 2.108 177.776 175.800 -0.220 0.000 1.103 261 F CA 0.879 58.757 58.000 -0.203 0.000 1.248 261 F CB -0.383 38.344 39.000 -0.456 0.000 0.999 261 F HN 0.214 nan 8.300 nan 0.000 0.475 262 W N 0.544 121.716 121.300 -0.214 0.000 2.525 262 W HA 0.004 4.664 4.660 -0.000 0.000 0.259 262 W C 1.710 178.271 176.519 0.070 0.000 1.253 262 W CA 0.460 57.602 57.345 -0.338 0.000 1.262 262 W CB -0.429 28.948 29.460 -0.140 0.000 1.122 262 W HN 0.015 nan 8.180 nan 0.000 0.607 263 L N 0.111 121.481 121.223 0.246 0.000 2.592 263 L HA 0.304 4.644 4.340 -0.000 0.000 0.227 263 L C 1.897 178.859 176.870 0.154 0.000 1.127 263 L CA 0.590 55.576 54.840 0.244 0.000 0.884 263 L CB -0.698 41.472 42.059 0.186 0.000 1.065 263 L HN 0.202 nan 8.230 nan 0.000 0.457 264 G N 0.346 109.203 108.800 0.094 0.000 2.155 264 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 264 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 264 G C 0.738 175.671 174.900 0.055 0.000 0.983 264 G CA 0.669 45.803 45.100 0.057 0.000 0.676 264 G HN 0.486 nan 8.290 nan 0.000 0.528 265 E N -0.335 119.905 120.200 0.067 0.000 2.190 265 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 265 E C 1.386 178.028 176.600 0.070 0.000 0.978 265 E CA 1.128 57.569 56.400 0.068 0.000 0.839 265 E CB 0.080 29.826 29.700 0.077 0.000 0.787 265 E HN 0.865 nan 8.360 nan 0.000 0.473 266 Q N 1.035 120.888 119.800 0.089 0.000 2.397 266 Q HA 0.459 4.799 4.340 -0.000 0.000 0.275 266 Q C -0.408 175.672 176.000 0.133 0.000 1.090 266 Q CA -0.846 55.011 55.803 0.090 0.000 0.809 266 Q CB 1.653 30.439 28.738 0.081 0.000 1.362 266 Q HN 0.061 nan 8.270 nan 0.000 0.431 267 L N -0.516 120.760 121.223 0.088 0.000 2.439 267 L HA 0.787 5.127 4.340 -0.000 0.000 0.259 267 L C -0.687 176.174 176.870 -0.014 0.000 1.129 267 L CA -1.107 53.790 54.840 0.095 0.000 0.803 267 L CB 1.070 43.154 42.059 0.042 0.000 1.161 267 L HN 0.459 nan 8.230 nan 0.000 0.462 268 V N 0.516 120.355 119.914 -0.125 0.000 2.628 268 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 268 V C -0.167 175.648 176.094 -0.465 0.000 1.045 268 V CA -0.279 61.724 62.300 -0.495 0.000 0.905 268 V CB 1.735 32.911 31.823 -1.078 0.000 0.997 268 V HN 1.016 nan 8.190 nan 0.000 0.436 269 C N 3.375 122.331 119.300 -0.573 0.000 2.707 269 C HA 0.731 5.191 4.460 -0.000 0.000 0.313 269 C C -0.933 173.772 174.990 -0.475 0.000 1.209 269 C CA -1.013 57.800 59.018 -0.342 0.000 1.635 269 C CB 1.795 29.436 27.740 -0.165 0.000 2.206 269 C HN 0.871 nan 8.230 nan 0.000 0.485 270 W N 0.619 121.934 121.300 0.024 0.000 3.033 270 W HA 0.377 5.037 4.660 -0.000 0.000 0.336 270 W C -0.632 175.893 176.519 0.011 0.000 1.173 270 W CA -0.482 56.871 57.345 0.014 0.000 1.185 270 W CB 1.123 30.585 29.460 0.003 0.000 1.425 270 W HN 0.675 nan 8.180 nan 0.000 0.536 271 Q N 1.248 121.194 119.800 0.243 0.000 2.349 271 Q HA 0.252 4.592 4.340 -0.000 0.000 0.287 271 Q C 0.503 176.582 176.000 0.133 0.000 1.044 271 Q CA 0.146 56.031 55.803 0.137 0.000 0.918 271 Q CB 0.599 29.396 28.738 0.100 0.000 1.242 271 Q HN 0.426 nan 8.270 nan 0.000 0.405 272 A N 1.870 124.745 122.820 0.091 0.000 2.608 272 A HA 0.149 4.469 4.320 -0.000 0.000 0.246 272 A C 1.391 179.020 177.584 0.076 0.000 0.998 272 A CA 0.956 53.039 52.037 0.076 0.000 0.796 272 A CB -0.883 18.143 19.000 0.043 0.000 0.895 272 A HN 1.115 nan 8.150 nan 0.000 0.508 273 G N 1.733 110.586 108.800 0.090 0.000 2.189 273 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 273 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 273 G C 0.993 175.925 174.900 0.054 0.000 0.975 273 G CA 1.454 46.603 45.100 0.082 0.000 0.644 273 G HN 2.302 nan 8.290 nan 0.000 0.537 274 T N -1.350 113.225 114.554 0.034 0.000 3.122 274 T HA 0.387 4.736 4.350 -0.000 0.000 0.250 274 T C 0.942 175.470 174.700 -0.288 0.000 1.067 274 T CA 0.953 63.024 62.100 -0.048 0.000 0.966 274 T CB 0.059 68.939 68.868 0.019 0.000 1.002 274 T HN 0.398 nan 8.240 nan 0.000 0.542 275 T N 6.028 120.338 114.554 -0.406 0.000 2.822 275 T HA 0.128 4.478 4.350 -0.000 0.000 0.288 275 T C -2.081 171.933 174.700 -1.144 0.000 0.991 275 T CA -0.510 60.912 62.100 -1.130 0.000 1.176 275 T CB 0.600 68.702 68.868 -1.278 0.000 0.951 275 T HN 0.292 nan 8.240 nan 0.000 0.526 276 P HA 0.109 nan 4.420 nan 0.000 0.220 276 P C 0.300 177.421 177.300 -0.297 0.000 1.806 276 P CA -0.388 62.380 63.100 -0.553 0.000 0.976 276 P CB -0.302 31.155 31.700 -0.405 0.000 1.952 277 W N 2.266 123.482 121.300 -0.141 0.000 2.305 277 W HA -0.298 4.362 4.660 -0.000 0.000 0.308 277 W C 2.162 178.740 176.519 0.100 0.000 1.226 277 W CA 1.646 58.977 57.345 -0.024 0.000 1.253 277 W CB -1.532 27.894 29.460 -0.056 0.000 1.146 277 W HN 0.302 nan 8.180 nan 0.000 0.507 278 N N 1.603 120.459 118.700 0.260 0.000 2.364 278 N HA -0.205 4.535 4.740 -0.000 0.000 0.183 278 N C 1.427 177.004 175.510 0.110 0.000 1.022 278 N CA 2.044 55.189 53.050 0.158 0.000 0.883 278 N CB -1.044 37.471 38.487 0.046 0.000 0.965 278 N HN 0.438 nan 8.380 nan 0.000 0.438 279 I N -4.104 116.504 120.570 0.062 0.000 3.059 279 I HA 0.208 4.378 4.170 -0.000 0.000 0.270 279 I C -0.350 175.736 176.117 -0.052 0.000 1.238 279 I CA -0.085 61.188 61.300 -0.045 0.000 1.478 279 I CB -0.267 37.634 38.000 -0.165 0.000 1.097 279 I HN -0.159 nan 8.210 nan 0.000 0.455 280 F N 3.958 124.015 119.950 0.179 0.000 2.384 280 F HA 0.488 5.015 4.527 -0.000 0.000 0.338 280 F C -1.898 174.072 175.800 0.282 0.000 1.103 280 F CA -2.553 55.617 58.000 0.284 0.000 1.157 280 F CB 0.364 39.542 39.000 0.297 0.000 1.167 280 F HN -0.106 nan 8.300 nan 0.000 0.529 281 P HA 0.212 nan 4.420 nan 0.000 0.276 281 P C -0.804 176.750 177.300 0.423 0.000 1.244 281 P CA -0.294 63.024 63.100 0.364 0.000 0.801 281 P CB 1.559 33.422 31.700 0.272 0.000 1.006 282 V N -0.477 119.605 119.914 0.281 0.000 2.904 282 V HA 0.510 4.630 4.120 -0.000 0.000 0.305 282 V C 0.168 176.390 176.094 0.214 0.000 1.067 282 V CA -0.550 61.903 62.300 0.255 0.000 1.044 282 V CB 0.380 32.295 31.823 0.153 0.000 1.050 282 V HN 0.317 nan 8.190 nan 0.000 0.475 283 I N 2.141 122.823 120.570 0.186 0.000 2.499 283 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 283 I C -0.281 175.849 176.117 0.023 0.000 1.048 283 I CA -0.178 61.173 61.300 0.084 0.000 1.062 283 I CB 2.093 40.122 38.000 0.048 0.000 1.238 283 I HN 0.699 nan 8.210 nan 0.000 0.426 284 S N 6.976 122.649 115.700 -0.045 0.000 2.454 284 S HA 0.672 5.142 4.470 -0.000 0.000 0.306 284 S C -0.476 174.004 174.600 -0.201 0.000 1.100 284 S CA -0.645 57.464 58.200 -0.153 0.000 1.087 284 S CB 1.559 64.631 63.200 -0.213 0.000 1.019 284 S HN 0.352 nan 8.310 nan 0.000 0.480 285 L N 3.282 124.318 121.223 -0.312 0.000 2.333 285 L HA 0.508 4.848 4.340 -0.000 0.000 0.280 285 L C -1.355 175.241 176.870 -0.457 0.000 1.004 285 L CA -0.815 53.833 54.840 -0.320 0.000 0.820 285 L CB 0.945 42.806 42.059 -0.330 0.000 1.247 285 L HN 0.620 nan 8.230 nan 0.000 0.416 286 Y N 3.688 123.721 120.300 -0.446 0.000 2.320 286 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 286 Y C 0.084 175.687 175.900 -0.495 0.000 1.055 286 Y CA -0.263 57.548 58.100 -0.482 0.000 1.143 286 Y CB 1.258 39.484 38.460 -0.390 0.000 1.193 286 Y HN 0.348 nan 8.280 nan 0.000 0.477 287 L N 3.978 124.831 121.223 -0.617 0.000 2.342 287 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 287 L C -0.046 176.624 176.870 -0.333 0.000 1.008 287 L CA -1.096 53.417 54.840 -0.546 0.000 0.818 287 L CB 1.824 43.381 42.059 -0.837 0.000 1.296 287 L HN 0.595 nan 8.230 nan 0.000 0.427 288 M N 1.274 120.826 119.600 -0.079 0.000 2.248 288 M HA 0.216 4.696 4.480 -0.000 0.000 0.345 288 M C 0.493 176.920 176.300 0.211 0.000 1.243 288 M CA 0.281 55.623 55.300 0.070 0.000 1.090 288 M CB 0.754 33.409 32.600 0.092 0.000 1.683 288 M HN 0.738 nan 8.290 nan 0.000 0.450 289 G N 3.067 112.046 108.800 0.299 0.000 2.543 289 G HA2 0.218 4.178 3.960 -0.000 0.000 0.290 289 G HA3 0.218 4.178 3.960 -0.000 0.000 0.290 289 G C 0.117 175.198 174.900 0.302 0.000 1.310 289 G CA -0.396 44.975 45.100 0.452 0.000 1.025 289 G HN 0.890 nan 8.290 nan 0.000 0.502 290 E N -1.409 118.955 120.200 0.272 0.000 2.170 290 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 290 E C 0.693 177.370 176.600 0.128 0.000 0.981 290 E CA 0.223 56.724 56.400 0.167 0.000 0.830 290 E CB 0.200 29.968 29.700 0.113 0.000 0.775 290 E HN 0.115 nan 8.360 nan 0.000 0.470 291 V N 2.633 122.633 119.914 0.144 0.000 2.686 291 V HA 0.011 4.131 4.120 -0.000 0.000 0.295 291 V C 0.471 176.633 176.094 0.114 0.000 1.055 291 V CA -0.171 62.196 62.300 0.111 0.000 1.050 291 V CB 1.320 33.210 31.823 0.112 0.000 0.984 291 V HN 0.126 nan 8.190 nan 0.000 0.482 292 T N 5.201 119.805 114.554 0.085 0.000 2.934 292 T HA 0.025 4.375 4.350 -0.000 0.000 0.306 292 T C 0.998 175.749 174.700 0.084 0.000 1.042 292 T CA 0.183 62.330 62.100 0.077 0.000 1.145 292 T CB -0.193 68.709 68.868 0.056 0.000 0.982 292 T HN 0.843 nan 8.240 nan 0.000 0.544 293 N N 0.576 119.326 118.700 0.084 0.000 2.753 293 N HA -0.172 4.567 4.740 -0.000 0.000 0.251 293 N C -0.100 175.476 175.510 0.109 0.000 1.097 293 N CA 0.990 54.090 53.050 0.083 0.000 0.786 293 N CB -0.634 37.892 38.487 0.065 0.000 1.137 293 N HN 0.829 nan 8.380 nan 0.000 0.566 294 Q N 0.439 120.323 119.800 0.140 0.000 2.365 294 Q HA 0.592 4.932 4.340 -0.000 0.000 0.269 294 Q C -0.586 175.552 176.000 0.230 0.000 1.061 294 Q CA -0.493 55.421 55.803 0.185 0.000 0.816 294 Q CB 1.609 30.468 28.738 0.202 0.000 1.325 294 Q HN 0.299 nan 8.270 nan 0.000 0.446 295 S N 1.999 117.860 115.700 0.267 0.000 2.651 295 S HA 0.840 5.310 4.470 -0.000 0.000 0.279 295 S C -0.966 173.840 174.600 0.343 0.000 1.148 295 S CA -0.760 57.604 58.200 0.274 0.000 0.837 295 S CB 1.145 64.456 63.200 0.185 0.000 1.138 295 S HN 0.598 nan 8.310 nan 0.000 0.478 296 F N -1.059 118.917 119.950 0.044 0.000 2.675 296 F HA 0.909 5.436 4.527 -0.000 0.000 0.324 296 F C -0.618 175.016 175.800 -0.277 0.000 1.106 296 F CA -1.350 56.511 58.000 -0.231 0.000 0.970 296 F CB 1.354 39.886 39.000 -0.780 0.000 1.385 296 F HN 0.963 nan 8.300 nan 0.000 0.489 297 R N 1.711 121.981 120.500 -0.384 0.000 2.744 297 R HA 0.821 5.161 4.340 -0.000 0.000 0.279 297 R C -1.631 174.367 176.300 -0.502 0.000 0.977 297 R CA -0.949 54.676 56.100 -0.791 0.000 0.906 297 R CB 2.470 31.945 30.300 -1.374 0.000 1.197 297 R HN 0.999 nan 8.270 nan 0.000 0.463 298 I N -0.703 119.513 120.570 -0.589 0.000 2.474 298 I HA 0.563 4.733 4.170 -0.000 0.000 0.294 298 I C -1.153 174.819 176.117 -0.241 0.000 1.005 298 I CA -0.729 60.264 61.300 -0.511 0.000 1.113 298 I CB 2.600 39.952 38.000 -1.080 0.000 1.289 298 I HN 0.543 nan 8.210 nan 0.000 0.436 299 T N 7.290 121.873 114.554 0.048 0.000 2.841 299 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 299 T C -0.090 174.740 174.700 0.217 0.000 0.991 299 T CA -0.458 61.696 62.100 0.090 0.000 0.966 299 T CB 1.569 70.445 68.868 0.013 0.000 0.962 299 T HN 0.655 nan 8.240 nan 0.000 0.438 300 I N 0.650 121.331 120.570 0.186 0.000 2.982 300 I HA 0.766 4.936 4.170 -0.000 0.000 0.312 300 I C -0.948 175.257 176.117 0.145 0.000 1.041 300 I CA -1.408 59.968 61.300 0.126 0.000 1.053 300 I CB 1.223 39.326 38.000 0.172 0.000 1.248 300 I HN 0.419 nan 8.210 nan 0.000 0.471 301 L N 1.404 122.668 121.223 0.068 0.000 2.298 301 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 301 L C -1.684 175.063 176.870 -0.206 0.000 1.010 301 L CA -1.707 53.148 54.840 0.025 0.000 0.812 301 L CB 1.530 43.564 42.059 -0.043 0.000 1.331 301 L HN 0.401 nan 8.230 nan 0.000 0.450 302 P HA -0.141 nan 4.420 nan 0.000 0.222 302 P C 0.878 177.848 177.300 -0.549 0.000 1.147 302 P CA 1.105 63.599 63.100 -1.010 0.000 0.790 302 P CB 0.308 31.802 31.700 -0.344 0.000 0.780 303 Q N -0.550 118.939 119.800 -0.519 0.000 2.364 303 Q HA -0.151 4.189 4.340 -0.000 0.000 0.209 303 Q C 2.136 177.982 176.000 -0.257 0.000 0.977 303 Q CA 1.387 56.821 55.803 -0.615 0.000 0.885 303 Q CB -0.409 27.869 28.738 -0.767 0.000 0.941 303 Q HN 0.284 nan 8.270 nan 0.000 0.464 304 Q N -1.761 117.923 119.800 -0.194 0.000 2.226 304 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 304 Q C 1.116 177.139 176.000 0.038 0.000 0.945 304 Q CA 0.872 56.645 55.803 -0.050 0.000 0.861 304 Q CB 0.089 28.824 28.738 -0.004 0.000 0.953 304 Q HN 0.679 nan 8.270 nan 0.000 0.490 305 Y N -1.634 118.682 120.300 0.027 0.000 2.466 305 Y HA 0.420 4.970 4.550 -0.000 0.000 0.272 305 Y C -0.178 175.741 175.900 0.031 0.000 1.169 305 Y CA -0.295 57.806 58.100 0.002 0.000 1.285 305 Y CB 0.008 38.456 38.460 -0.021 0.000 1.078 305 Y HN -0.176 nan 8.280 nan 0.000 0.523 306 L N 3.708 124.945 121.223 0.023 0.000 2.313 306 L HA 0.435 4.775 4.340 -0.000 0.000 0.273 306 L C -0.347 176.683 176.870 0.268 0.000 1.028 306 L CA -0.696 54.224 54.840 0.133 0.000 0.871 306 L CB 0.651 42.640 42.059 -0.116 0.000 1.242 306 L HN 0.041 nan 8.230 nan 0.000 0.434 307 R N 4.215 124.875 120.500 0.266 0.000 2.389 307 R HA 0.279 4.619 4.340 -0.000 0.000 0.295 307 R C -2.319 174.168 176.300 0.312 0.000 1.075 307 R CA -1.775 54.470 56.100 0.242 0.000 1.005 307 R CB 0.620 31.003 30.300 0.139 0.000 0.987 307 R HN 0.289 nan 8.270 nan 0.000 0.452 308 P HA 0.065 nan 4.420 nan 0.000 0.276 308 P C -0.460 176.823 177.300 -0.028 0.000 1.230 308 P CA -0.142 62.976 63.100 0.030 0.000 0.776 308 P CB 1.044 32.774 31.700 0.051 0.000 0.888 309 V N -0.510 119.342 119.914 -0.103 0.000 2.808 309 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 309 V C -0.242 175.808 176.094 -0.074 0.000 1.099 309 V CA -1.418 60.851 62.300 -0.053 0.000 0.920 309 V CB 1.685 33.498 31.823 -0.016 0.000 1.014 309 V HN 0.326 nan 8.190 nan 0.000 0.425 310 E N 2.658 122.834 120.200 -0.041 0.000 2.465 310 E HA 0.073 4.423 4.350 -0.000 0.000 0.260 310 E C -0.020 176.558 176.600 -0.038 0.000 0.980 310 E CA 0.389 56.769 56.400 -0.033 0.000 0.927 310 E CB 0.527 30.219 29.700 -0.014 0.000 0.934 310 E HN 0.887 nan 8.360 nan 0.000 0.459 311 D N 3.328 123.704 120.400 -0.041 0.000 2.520 311 D HA -0.092 4.548 4.640 -0.000 0.000 0.243 311 D C 1.210 177.495 176.300 -0.025 0.000 1.160 311 D CA 0.414 54.392 54.000 -0.037 0.000 0.877 311 D CB 0.765 41.547 40.800 -0.030 0.000 1.150 311 D HN 0.314 nan 8.370 nan 0.000 0.494 312 V N 2.977 122.877 119.914 -0.024 0.000 2.343 312 V HA -0.023 4.097 4.120 -0.000 0.000 0.247 312 V C 1.247 177.333 176.094 -0.014 0.000 1.051 312 V CA 1.254 63.544 62.300 -0.016 0.000 1.036 312 V CB -1.294 30.521 31.823 -0.013 0.000 0.654 312 V HN 0.589 nan 8.190 nan 0.000 0.451 313 A N 1.423 124.232 122.820 -0.017 0.000 2.292 313 A HA 0.491 4.811 4.320 -0.000 0.000 0.265 313 A C 0.908 178.485 177.584 -0.011 0.000 1.133 313 A CA 0.461 52.490 52.037 -0.014 0.000 0.807 313 A CB -0.192 18.798 19.000 -0.017 0.000 1.102 313 A HN 0.891 nan 8.150 nan 0.000 0.502 314 T N -0.710 113.839 114.554 -0.009 0.000 3.579 314 T HA 0.527 4.877 4.350 -0.000 0.000 0.328 314 T C 0.074 174.771 174.700 -0.006 0.000 1.481 314 T CA 0.191 62.287 62.100 -0.006 0.000 1.144 314 T CB -1.179 67.686 68.868 -0.005 0.000 1.205 314 T HN 1.360 nan 8.240 nan 0.000 0.812 315 S N 1.866 117.562 115.700 -0.006 0.000 2.790 315 S HA 0.428 4.898 4.470 -0.000 0.000 0.292 315 S C -0.249 174.350 174.600 -0.001 0.000 1.197 315 S CA -1.061 57.138 58.200 -0.003 0.000 0.851 315 S CB 1.320 64.519 63.200 -0.002 0.000 1.217 315 S HN 0.353 nan 8.310 nan 0.000 0.526 316 Q N 0.566 120.369 119.800 0.005 0.000 2.186 316 Q HA 0.319 4.659 4.340 -0.000 0.000 0.241 316 Q C -1.045 174.966 176.000 0.020 0.000 0.849 316 Q CA -0.212 55.596 55.803 0.008 0.000 1.053 316 Q CB 0.066 28.809 28.738 0.008 0.000 1.146 316 Q HN 0.531 nan 8.270 nan 0.000 0.475 317 D N 1.502 121.913 120.400 0.018 0.000 2.357 317 D HA 0.103 4.743 4.640 -0.000 0.000 0.242 317 D C -0.335 175.984 176.300 0.031 0.000 1.153 317 D CA 0.320 54.344 54.000 0.039 0.000 0.918 317 D CB 0.748 41.560 40.800 0.020 0.000 1.181 317 D HN -0.099 nan 8.370 nan 0.000 0.435 318 D N 0.470 120.920 120.400 0.083 0.000 2.329 318 D HA 0.277 4.917 4.640 -0.000 0.000 0.232 318 D C -0.524 175.738 176.300 -0.063 0.000 1.088 318 D CA -0.223 53.788 54.000 0.019 0.000 0.835 318 D CB 0.670 41.582 40.800 0.188 0.000 1.078 318 D HN 0.185 nan 8.370 nan 0.000 0.495 319 C N 2.642 121.736 119.300 -0.344 0.000 2.529 319 C HA 0.721 5.181 4.460 -0.000 0.000 0.329 319 C C -0.652 173.975 174.990 -0.605 0.000 1.194 319 C CA -0.772 58.071 59.018 -0.293 0.000 1.779 319 C CB 0.242 27.897 27.740 -0.141 0.000 2.322 319 C HN 0.547 nan 8.230 nan 0.000 0.500 320 Y N -0.498 119.845 120.300 0.072 0.000 2.625 320 Y HA 0.572 5.122 4.550 -0.000 0.000 0.338 320 Y C -0.125 175.856 175.900 0.136 0.000 1.123 320 Y CA -1.054 57.117 58.100 0.118 0.000 1.046 320 Y CB 1.178 39.735 38.460 0.162 0.000 1.299 320 Y HN 0.442 nan 8.280 nan 0.000 0.464 321 K N 0.881 121.469 120.400 0.314 0.000 2.259 321 K HA 0.422 4.742 4.320 -0.000 0.000 0.249 321 K C -1.599 175.147 176.600 0.244 0.000 0.942 321 K CA -0.957 55.475 56.287 0.241 0.000 0.816 321 K CB 2.055 34.635 32.500 0.134 0.000 1.155 321 K HN 0.544 nan 8.250 nan 0.000 0.428 322 F N 1.896 121.755 119.950 -0.152 0.000 2.471 322 F HA 0.198 4.725 4.527 -0.000 0.000 0.365 322 F C 0.378 176.150 175.800 -0.048 0.000 1.095 322 F CA -0.465 57.387 58.000 -0.247 0.000 1.174 322 F CB 0.596 39.076 39.000 -0.868 0.000 1.105 322 F HN 0.603 nan 8.300 nan 0.000 0.535 323 A N 7.964 130.664 122.820 -0.200 0.000 2.684 323 A HA 0.400 4.720 4.320 -0.000 0.000 0.288 323 A C 0.019 177.417 177.584 -0.310 0.000 1.337 323 A CA -0.256 51.674 52.037 -0.178 0.000 0.946 323 A CB -1.048 17.942 19.000 -0.018 0.000 1.093 323 A HN 0.614 nan 8.150 nan 0.000 0.543 324 I N 1.418 121.577 120.570 -0.685 0.000 2.389 324 I HA 0.390 4.560 4.170 -0.000 0.000 0.288 324 I C 0.041 176.065 176.117 -0.155 0.000 0.999 324 I CA -0.341 60.699 61.300 -0.433 0.000 1.129 324 I CB 2.063 39.722 38.000 -0.568 0.000 1.288 324 I HN 0.326 nan 8.210 nan 0.000 0.444 325 S N 4.679 120.277 115.700 -0.170 0.000 2.697 325 S HA 0.570 5.040 4.470 -0.000 0.000 0.289 325 S C -0.879 173.240 174.600 -0.802 0.000 1.149 325 S CA -0.926 56.984 58.200 -0.484 0.000 0.850 325 S CB 2.024 65.064 63.200 -0.267 0.000 1.151 325 S HN 0.656 nan 8.310 nan 0.000 0.491 326 Q N 0.254 119.403 119.800 -1.084 0.000 2.221 326 Q HA 0.754 5.094 4.340 -0.000 0.000 0.242 326 Q C -0.604 175.228 176.000 -0.281 0.000 0.940 326 Q CA -0.660 54.738 55.803 -0.675 0.000 0.896 326 Q CB 1.473 29.834 28.738 -0.628 0.000 1.226 326 Q HN 0.687 nan 8.270 nan 0.000 0.463 327 S N 0.040 115.651 115.700 -0.149 0.000 2.569 327 S HA 0.392 4.862 4.470 -0.000 0.000 0.280 327 S C -0.326 174.236 174.600 -0.063 0.000 1.111 327 S CA -0.174 57.967 58.200 -0.099 0.000 0.887 327 S CB 1.751 64.895 63.200 -0.094 0.000 1.095 327 S HN 0.788 nan 8.310 nan 0.000 0.476 328 S N 0.847 116.508 115.700 -0.066 0.000 2.578 328 S HA 0.165 4.635 4.470 -0.000 0.000 0.231 328 S C 0.646 175.172 174.600 -0.124 0.000 0.994 328 S CA 0.414 58.578 58.200 -0.060 0.000 0.956 328 S CB -0.195 62.988 63.200 -0.029 0.000 0.870 328 S HN 0.982 nan 8.310 nan 0.000 0.494 329 T N -1.645 112.827 114.554 -0.137 0.000 3.415 329 T HA 0.628 4.978 4.350 -0.000 0.000 0.282 329 T C 0.787 175.361 174.700 -0.209 0.000 1.007 329 T CA 0.039 62.033 62.100 -0.175 0.000 0.958 329 T CB -0.087 68.702 68.868 -0.132 0.000 1.171 329 T HN 1.283 nan 8.240 nan 0.000 0.500 330 G N 1.192 109.863 108.800 -0.215 0.000 2.757 330 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.638 330 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.638 330 G C -0.399 174.441 174.900 -0.101 0.000 1.344 330 G CA -0.642 44.356 45.100 -0.169 0.000 0.855 330 G HN 0.573 nan 8.290 nan 0.000 0.537 331 T N 0.023 114.545 114.554 -0.054 0.000 2.884 331 T HA 0.482 4.832 4.350 -0.000 0.000 0.298 331 T C 0.413 175.077 174.700 -0.060 0.000 0.998 331 T CA 0.175 62.257 62.100 -0.029 0.000 1.124 331 T CB 1.355 70.230 68.868 0.012 0.000 0.931 331 T HN 1.146 nan 8.240 nan 0.000 0.531 332 V N 4.903 124.789 119.914 -0.048 0.000 2.376 332 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 332 V C -0.020 176.074 176.094 0.000 0.000 1.015 332 V CA -0.663 61.611 62.300 -0.043 0.000 0.834 332 V CB 1.257 33.044 31.823 -0.058 0.000 1.001 332 V HN 0.901 nan 8.190 nan 0.000 0.428 333 M N 4.617 124.237 119.600 0.033 0.000 2.725 333 M HA 0.372 4.852 4.480 -0.000 0.000 0.322 333 M C 1.036 177.393 176.300 0.096 0.000 1.393 333 M CA 0.147 55.488 55.300 0.067 0.000 1.452 333 M CB 0.447 33.102 32.600 0.092 0.000 1.242 333 M HN 0.799 nan 8.290 nan 0.000 0.487 334 G N 0.753 109.596 108.800 0.071 0.000 2.504 334 G HA2 0.448 4.408 3.960 -0.000 0.000 0.257 334 G HA3 0.448 4.408 3.960 -0.000 0.000 0.257 334 G C 0.956 175.918 174.900 0.102 0.000 1.451 334 G CA 0.066 45.212 45.100 0.077 0.000 1.059 334 G HN 0.674 nan 8.290 nan 0.000 0.550 335 A N -1.460 121.422 122.820 0.103 0.000 1.986 335 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 335 A C 2.522 180.172 177.584 0.110 0.000 1.171 335 A CA 2.049 54.161 52.037 0.125 0.000 0.640 335 A CB -0.734 18.383 19.000 0.194 0.000 0.811 335 A HN 0.489 nan 8.150 nan 0.000 0.451 336 V N 0.208 120.181 119.914 0.098 0.000 2.392 336 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 336 V C 2.370 178.535 176.094 0.119 0.000 1.059 336 V CA 1.868 64.227 62.300 0.098 0.000 1.051 336 V CB -0.531 31.344 31.823 0.087 0.000 0.658 336 V HN 0.543 nan 8.190 nan 0.000 0.455 337 I N -0.971 119.691 120.570 0.154 0.000 2.339 337 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 337 I C 2.353 178.666 176.117 0.325 0.000 1.096 337 I CA 1.591 63.050 61.300 0.264 0.000 1.408 337 I CB -0.837 37.308 38.000 0.243 0.000 1.092 337 I HN 0.293 nan 8.210 nan 0.000 0.423 338 M N 0.157 119.898 119.600 0.234 0.000 2.279 338 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 338 M C 1.807 178.143 176.300 0.061 0.000 1.062 338 M CA 1.448 56.865 55.300 0.194 0.000 1.099 338 M CB -0.447 32.225 32.600 0.120 0.000 1.394 338 M HN 0.210 nan 8.290 nan 0.000 0.426 339 E N -0.062 120.140 120.200 0.003 0.000 2.338 339 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 339 E C 1.990 178.511 176.600 -0.131 0.000 1.007 339 E CA 0.757 57.121 56.400 -0.060 0.000 0.849 339 E CB -0.115 29.578 29.700 -0.012 0.000 0.774 339 E HN 0.614 nan 8.360 nan 0.000 0.506 340 G N -0.003 108.612 108.800 -0.308 0.000 2.683 340 G HA2 0.065 4.025 3.960 -0.000 0.000 0.213 340 G HA3 0.065 4.025 3.960 -0.000 0.000 0.213 340 G C 0.212 174.421 174.900 -1.151 0.000 1.142 340 G CA 0.010 44.624 45.100 -0.810 0.000 0.793 340 G HN 0.004 nan 8.290 nan 0.000 0.534 341 F N -2.376 117.609 119.950 0.059 0.000 2.629 341 F HA 0.503 5.030 4.527 -0.000 0.000 0.316 341 F C -0.963 174.903 175.800 0.109 0.000 1.081 341 F CA -1.841 56.216 58.000 0.094 0.000 0.954 341 F CB 1.344 40.450 39.000 0.176 0.000 1.337 341 F HN -0.106 nan 8.300 nan 0.000 0.474 342 Y N 2.101 122.488 120.300 0.145 0.000 2.350 342 Y HA 0.657 5.207 4.550 -0.000 0.000 0.340 342 Y C -1.042 174.765 175.900 -0.154 0.000 1.006 342 Y CA -1.472 56.623 58.100 -0.008 0.000 1.166 342 Y CB 0.770 39.223 38.460 -0.013 0.000 1.168 342 Y HN 0.315 nan 8.280 nan 0.000 0.502 343 V N 7.342 126.957 119.914 -0.499 0.000 2.409 343 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 343 V C -0.642 174.888 176.094 -0.940 0.000 1.020 343 V CA -1.061 60.752 62.300 -0.812 0.000 0.848 343 V CB 1.370 32.794 31.823 -0.666 0.000 0.990 343 V HN 0.553 nan 8.190 nan 0.000 0.430 344 V N 5.443 124.725 119.914 -1.053 0.000 2.350 344 V HA 0.409 4.529 4.120 -0.000 0.000 0.276 344 V C -0.422 175.142 176.094 -0.883 0.000 1.028 344 V CA -0.251 61.564 62.300 -0.809 0.000 0.860 344 V CB 1.019 32.489 31.823 -0.589 0.000 0.990 344 V HN 0.722 nan 8.190 nan 0.000 0.453 345 F N 2.945 122.381 119.950 -0.856 0.000 2.425 345 F HA 0.276 4.803 4.527 -0.000 0.000 0.354 345 F C 0.861 176.296 175.800 -0.608 0.000 1.162 345 F CA -0.426 57.001 58.000 -0.956 0.000 1.250 345 F CB 0.448 38.302 39.000 -1.911 0.000 1.579 345 F HN 0.431 nan 8.300 nan 0.000 0.589 346 D N 2.958 123.228 120.400 -0.217 0.000 2.551 346 D HA 0.083 4.723 4.640 -0.000 0.000 0.223 346 D C 1.368 177.693 176.300 0.042 0.000 1.144 346 D CA 0.100 54.060 54.000 -0.067 0.000 1.025 346 D CB 0.274 41.047 40.800 -0.045 0.000 1.085 346 D HN 0.457 nan 8.370 nan 0.000 0.506 347 R N 1.569 122.135 120.500 0.109 0.000 2.115 347 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 347 R C 2.145 178.564 176.300 0.198 0.000 1.111 347 R CA 1.296 57.553 56.100 0.262 0.000 0.976 347 R CB -0.032 30.476 30.300 0.347 0.000 0.870 347 R HN 0.337 nan 8.270 nan 0.000 0.445 348 A N 1.411 124.316 122.820 0.142 0.000 1.883 348 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 348 A C 1.780 179.399 177.584 0.059 0.000 1.186 348 A CA 1.341 53.439 52.037 0.102 0.000 0.624 348 A CB -0.241 18.807 19.000 0.080 0.000 0.822 348 A HN 0.218 nan 8.150 nan 0.000 0.444 349 R N -1.394 119.120 120.500 0.024 0.000 2.466 349 R HA 0.204 4.544 4.340 -0.000 0.000 0.279 349 R C -0.004 176.303 176.300 0.012 0.000 0.976 349 R CA 0.217 56.309 56.100 -0.013 0.000 1.081 349 R CB -0.016 30.228 30.300 -0.093 0.000 1.215 349 R HN 0.506 nan 8.270 nan 0.000 0.546 350 K N 1.988 122.430 120.400 0.070 0.000 3.278 350 K HA -0.240 4.080 4.320 -0.000 0.000 0.270 350 K C -1.059 175.603 176.600 0.104 0.000 0.955 350 K CA 0.833 57.183 56.287 0.105 0.000 0.723 350 K CB -0.639 31.901 32.500 0.067 0.000 1.382 350 K HN 0.458 nan 8.250 nan 0.000 0.461 351 R N -0.040 120.520 120.500 0.099 0.000 2.710 351 R HA 0.578 4.918 4.340 -0.000 0.000 0.270 351 R C -0.984 175.367 176.300 0.086 0.000 1.021 351 R CA -1.147 55.025 56.100 0.120 0.000 0.889 351 R CB 1.120 31.473 30.300 0.088 0.000 1.243 351 R HN 0.079 nan 8.270 nan 0.000 0.464 352 I N 1.301 121.910 120.570 0.065 0.000 2.406 352 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 352 I C 0.071 176.015 176.117 -0.289 0.000 0.999 352 I CA -0.903 60.232 61.300 -0.274 0.000 1.124 352 I CB 2.228 39.990 38.000 -0.396 0.000 1.289 352 I HN 0.873 nan 8.210 nan 0.000 0.441 353 G N 5.484 113.886 108.800 -0.663 0.000 2.371 353 G HA2 0.704 4.664 3.960 -0.000 0.000 0.326 353 G HA3 0.704 4.664 3.960 -0.000 0.000 0.326 353 G C -1.268 173.049 174.900 -0.971 0.000 1.127 353 G CA -0.236 44.231 45.100 -1.055 0.000 0.885 353 G HN 0.332 nan 8.290 nan 0.000 0.477 354 F N 0.581 120.192 119.950 -0.565 0.000 2.520 354 F HA 0.741 5.268 4.527 -0.000 0.000 0.322 354 F C 0.446 176.084 175.800 -0.270 0.000 1.103 354 F CA -0.553 57.227 58.000 -0.367 0.000 0.926 354 F CB 2.734 41.553 39.000 -0.302 0.000 1.154 354 F HN 0.700 nan 8.300 nan 0.000 0.453 355 A N 1.458 124.315 122.820 0.062 0.000 2.572 355 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 355 A C -1.385 176.417 177.584 0.363 0.000 1.072 355 A CA -0.852 51.265 52.037 0.134 0.000 0.691 355 A CB 1.109 20.024 19.000 -0.142 0.000 1.291 355 A HN 0.463 nan 8.150 nan 0.000 0.404 356 V N 1.798 121.919 119.914 0.346 0.000 2.540 356 V HA 0.208 4.328 4.120 -0.000 0.000 0.297 356 V C 1.222 177.456 176.094 0.233 0.000 1.024 356 V CA 0.493 62.934 62.300 0.236 0.000 1.105 356 V CB 0.977 32.874 31.823 0.124 0.000 0.938 356 V HN 0.927 nan 8.190 nan 0.000 0.482 357 S N 4.219 120.003 115.700 0.139 0.000 2.549 357 S HA 0.365 4.835 4.470 -0.000 0.000 0.279 357 S C 1.275 176.006 174.600 0.219 0.000 1.321 357 S CA -0.156 58.153 58.200 0.182 0.000 1.054 357 S CB 1.193 64.456 63.200 0.105 0.000 0.899 357 S HN 1.011 nan 8.310 nan 0.000 0.497 358 A N 3.289 126.179 122.820 0.117 0.000 2.209 358 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 358 A C 1.734 179.335 177.584 0.028 0.000 1.158 358 A CA 1.004 53.076 52.037 0.059 0.000 0.742 358 A CB -1.084 17.905 19.000 -0.018 0.000 0.790 358 A HN 1.245 nan 8.150 nan 0.000 0.472 359 c N -1.098 117.523 118.600 0.036 0.000 3.255 359 c HA 0.362 4.932 4.570 -0.000 0.000 0.282 359 c C 0.780 174.861 174.090 -0.014 0.000 1.441 359 c CA -0.334 55.986 56.329 -0.015 0.000 1.785 359 c CB -1.847 40.646 42.510 -0.029 0.000 2.583 359 c HN 0.663 nan 8.230 nan 0.000 0.615 360 H N 0.741 119.787 119.070 -0.039 0.000 2.707 360 H HA 0.480 5.036 4.556 -0.000 0.000 0.359 360 H C -0.674 174.636 175.328 -0.031 0.000 1.113 360 H CA 0.034 56.037 56.048 -0.074 0.000 1.422 360 H CB 0.861 30.536 29.762 -0.146 0.000 1.443 360 H HN 0.173 nan 8.280 nan 0.000 0.591 361 V N 6.151 125.996 119.914 -0.114 0.000 2.555 361 V HA 0.166 4.286 4.120 -0.000 0.000 0.286 361 V C 0.689 176.650 176.094 -0.223 0.000 1.044 361 V CA 0.099 62.254 62.300 -0.243 0.000 1.026 361 V CB 0.224 31.921 31.823 -0.210 0.000 0.981 361 V HN 1.045 nan 8.190 nan 0.000 0.480 362 H N 2.455 121.311 119.070 -0.357 0.000 2.984 362 H HA 0.655 5.211 4.556 -0.000 0.000 0.277 362 H C -1.507 173.641 175.328 -0.299 0.000 1.502 362 H CA -0.852 55.014 56.048 -0.303 0.000 1.195 362 H CB 1.795 31.434 29.762 -0.205 0.000 1.866 362 H HN 0.637 nan 8.280 nan 0.000 0.594 363 D N -1.254 119.106 120.400 -0.067 0.000 2.654 363 D HA 0.120 4.760 4.640 -0.000 0.000 0.255 363 D C 0.737 177.039 176.300 0.003 0.000 1.101 363 D CA -0.835 53.102 54.000 -0.106 0.000 1.116 363 D CB 1.444 42.221 40.800 -0.038 0.000 1.348 363 D HN 0.671 nan 8.370 nan 0.000 0.609 364 E N -1.243 118.813 120.200 -0.239 0.000 2.347 364 E HA -0.056 4.293 4.350 -0.000 0.000 0.196 364 E C 0.607 176.946 176.600 -0.436 0.000 1.008 364 E CA 0.632 56.801 56.400 -0.386 0.000 0.852 364 E CB -0.079 29.250 29.700 -0.618 0.000 0.783 364 E HN 0.524 nan 8.360 nan 0.000 0.505 365 F N -0.185 119.803 119.950 0.064 0.000 2.714 365 F HA 0.295 4.822 4.527 -0.000 0.000 0.294 365 F C 0.842 176.670 175.800 0.046 0.000 1.120 365 F CA -0.022 58.009 58.000 0.052 0.000 1.398 365 F CB 0.563 39.596 39.000 0.054 0.000 1.120 365 F HN -0.294 nan 8.300 nan 0.000 0.589 366 R N -0.487 120.126 120.500 0.188 0.000 2.707 366 R HA 0.538 4.878 4.340 -0.000 0.000 0.272 366 R C -0.900 175.436 176.300 0.060 0.000 1.011 366 R CA -0.624 55.548 56.100 0.120 0.000 0.893 366 R CB 2.148 32.529 30.300 0.136 0.000 1.233 366 R HN -0.020 nan 8.270 nan 0.000 0.464 367 T N -1.915 112.650 114.554 0.018 0.000 2.883 367 T HA 0.737 5.087 4.350 -0.000 0.000 0.296 367 T C -0.009 174.700 174.700 0.015 0.000 1.117 367 T CA -0.879 61.237 62.100 0.027 0.000 1.006 367 T CB 1.875 70.669 68.868 -0.124 0.000 1.191 367 T HN 0.655 nan 8.240 nan 0.000 0.508 368 A N 0.755 123.488 122.820 -0.145 0.000 2.386 368 A HA 0.772 5.092 4.320 -0.000 0.000 0.246 368 A C 0.519 178.019 177.584 -0.140 0.000 1.089 368 A CA -0.085 51.763 52.037 -0.316 0.000 0.790 368 A CB -0.573 17.903 19.000 -0.873 0.000 1.042 368 A HN 1.861 nan 8.150 nan 0.000 0.497 369 A N -0.580 122.272 122.820 0.054 0.000 2.606 369 A HA 0.647 4.967 4.320 -0.000 0.000 0.293 369 A C -1.339 176.342 177.584 0.162 0.000 1.082 369 A CA -0.387 51.710 52.037 0.100 0.000 0.685 369 A CB 1.461 20.488 19.000 0.044 0.000 1.284 369 A HN 1.458 nan 8.150 nan 0.000 0.408 370 V N 1.577 121.554 119.914 0.104 0.000 2.488 370 V HA 0.546 4.665 4.120 -0.000 0.000 0.293 370 V C -0.639 175.420 176.094 -0.058 0.000 1.027 370 V CA -0.287 62.023 62.300 0.018 0.000 0.862 370 V CB 1.255 33.147 31.823 0.114 0.000 1.008 370 V HN 0.962 nan 8.190 nan 0.000 0.428 371 E N 2.272 122.341 120.200 -0.219 0.000 2.367 371 E HA 0.868 5.218 4.350 -0.000 0.000 0.273 371 E C -0.101 176.099 176.600 -0.666 0.000 0.903 371 E CA -0.714 55.513 56.400 -0.288 0.000 0.764 371 E CB 2.982 32.646 29.700 -0.059 0.000 1.252 371 E HN 0.881 nan 8.360 nan 0.000 0.446 372 G N 1.288 109.548 108.800 -0.900 0.000 2.495 372 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 372 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 372 G C -2.966 171.603 174.900 -0.552 0.000 1.397 372 G CA -0.766 43.565 45.100 -1.280 0.000 0.790 372 G HN 0.367 nan 8.290 nan 0.000 0.486 373 P HA 0.774 nan 4.420 nan 0.000 0.283 373 P C -1.602 175.330 177.300 -0.613 0.000 1.278 373 P CA -0.632 62.266 63.100 -0.337 0.000 0.834 373 P CB 1.601 33.391 31.700 0.150 0.000 1.150 374 F N -1.164 118.820 119.950 0.057 0.000 2.547 374 F HA 0.244 4.771 4.527 -0.000 0.000 0.316 374 F C 0.145 175.983 175.800 0.063 0.000 1.121 374 F CA -1.135 56.906 58.000 0.068 0.000 0.911 374 F CB 2.054 41.120 39.000 0.111 0.000 1.179 374 F HN -0.108 nan 8.300 nan 0.000 0.443 375 V N 3.346 123.383 119.914 0.205 0.000 2.364 375 V HA 0.207 4.327 4.120 -0.000 0.000 0.252 375 V C 0.025 176.182 176.094 0.105 0.000 1.075 375 V CA 0.090 62.469 62.300 0.131 0.000 1.033 375 V CB -0.296 31.582 31.823 0.091 0.000 1.116 375 V HN 0.849 nan 8.190 nan 0.000 0.488 376 T N 5.800 120.412 114.554 0.096 0.000 2.950 376 T HA 0.809 5.159 4.350 -0.000 0.000 0.288 376 T C -0.295 174.430 174.700 0.043 0.000 1.035 376 T CA -0.640 61.489 62.100 0.047 0.000 1.028 376 T CB 2.045 70.934 68.868 0.036 0.000 1.109 376 T HN 0.275 nan 8.240 nan 0.000 0.514 377 L N 0.138 121.375 121.223 0.023 0.000 2.277 377 L HA 0.448 4.788 4.340 -0.000 0.000 0.254 377 L C -0.190 176.692 176.870 0.021 0.000 1.044 377 L CA -1.132 53.723 54.840 0.025 0.000 0.842 377 L CB 1.549 43.619 42.059 0.018 0.000 1.422 377 L HN 0.590 nan 8.230 nan 0.000 0.422 378 D N -0.068 120.345 120.400 0.023 0.000 3.044 378 D HA -0.255 4.385 4.640 -0.000 0.000 0.223 378 D C 1.426 177.743 176.300 0.028 0.000 1.191 378 D CA 1.180 55.192 54.000 0.021 0.000 0.881 378 D CB -0.569 40.238 40.800 0.012 0.000 1.115 378 D HN 0.538 nan 8.370 nan 0.000 0.408 379 M N -0.249 119.373 119.600 0.036 0.000 2.103 379 M HA -0.273 4.207 4.480 -0.000 0.000 0.255 379 M C 2.175 178.507 176.300 0.053 0.000 1.074 379 M CA 2.277 57.604 55.300 0.046 0.000 1.090 379 M CB -0.429 32.204 32.600 0.055 0.000 1.325 379 M HN 0.170 nan 8.290 nan 0.000 0.403 380 E N 0.500 120.730 120.200 0.050 0.000 2.219 380 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 380 E C 1.328 177.956 176.600 0.047 0.000 0.998 380 E CA 1.243 57.673 56.400 0.050 0.000 0.818 380 E CB -0.067 29.657 29.700 0.040 0.000 0.741 380 E HN 0.424 nan 8.360 nan 0.000 0.477 381 D N -0.405 120.018 120.400 0.039 0.000 2.348 381 D HA -0.064 4.576 4.640 -0.000 0.000 0.216 381 D C 1.408 177.737 176.300 0.048 0.000 0.970 381 D CA 0.423 54.444 54.000 0.034 0.000 0.889 381 D CB -0.040 40.773 40.800 0.020 0.000 0.912 381 D HN 0.315 nan 8.370 nan 0.000 0.524 382 C N 0.460 119.796 119.300 0.060 0.000 2.448 382 C HA 0.155 4.615 4.460 -0.000 0.000 0.280 382 C C 1.638 176.698 174.990 0.117 0.000 1.398 382 C CA -0.209 58.856 59.018 0.079 0.000 1.774 382 C CB -1.033 26.760 27.740 0.089 0.000 1.888 382 C HN 0.204 nan 8.230 nan 0.000 0.519 383 G N -1.053 107.816 108.800 0.115 0.000 2.527 383 G HA2 0.352 4.312 3.960 -0.000 0.000 0.248 383 G HA3 0.352 4.312 3.960 -0.000 0.000 0.248 383 G C -0.993 174.021 174.900 0.190 0.000 1.231 383 G CA 0.047 45.237 45.100 0.150 0.000 0.838 383 G HN 0.429 nan 8.290 nan 0.000 0.570 384 Y N 1.974 122.335 120.300 0.100 0.000 2.342 384 Y HA 0.439 4.989 4.550 -0.000 0.000 0.334 384 Y C 0.203 176.157 175.900 0.090 0.000 1.067 384 Y CA -1.047 57.120 58.100 0.112 0.000 1.128 384 Y CB 1.085 39.642 38.460 0.162 0.000 1.200 384 Y HN 0.519 nan 8.280 nan 0.000 0.464 385 N N 0.000 118.348 118.700 -0.586 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.783 53.050 -0.444 0.000 0.885 385 N CB 0.000 38.342 38.487 -0.241 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667