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 3l9r_1_C DATA FIRST_RESID 3 DATA SEQUENCE VFQGPTSFHL MQISTFVNST WAQNQGSGWL DDLQIHGWES DSGTAIFLKP DATA SEQUENCE WSKGNFSDDE VTELVDLFRA YFIGFTREVQ DRVNEFQLEY PFVIQVTAGc DATA SEQUENCE ELHSGXAIES SLRGALGGLD FVSIQNHScV PAPDSGSRGQ KFcALTTQYQ DATA SEQUENCE GISDIIERLL SETcPRYLLG VLDAGKAELQ RQVKPEAWLS SGPTPGPXRL DATA SEQUENCE LLVcHVSGFY PKPVRVMWMR GEQEQPGTQQ GDLMPNADWT WYLRVTLNVA DATA SEQUENCE AGEAAGLNcR VKHSSLGDQD IILYWH 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.995 176.094 -0.166 0.000 1.182 3 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 3 V CB 0.000 31.712 31.823 -0.184 0.000 1.184 4 F N 0.793 120.732 119.950 -0.018 0.000 2.604 4 F HA 0.028 4.556 4.527 0.002 0.000 0.298 4 F C 2.163 177.945 175.800 -0.030 0.000 1.131 4 F CA 1.602 59.587 58.000 -0.025 0.000 1.457 4 F CB -0.058 38.926 39.000 -0.026 0.000 1.095 4 F HN 0.259 nan 8.300 nan 0.000 0.574 5 Q N 0.797 120.665 119.800 0.114 0.000 2.124 5 Q HA 0.005 4.346 4.340 0.002 0.000 0.202 5 Q C 1.631 177.643 176.000 0.020 0.000 0.977 5 Q CA 1.411 57.244 55.803 0.050 0.000 0.850 5 Q CB -0.529 28.240 28.738 0.052 0.000 0.901 5 Q HN 0.351 nan 8.270 nan 0.000 0.429 6 G N -0.798 108.016 108.800 0.024 0.000 2.782 6 G HA2 0.472 4.433 3.960 0.002 0.000 0.201 6 G HA3 0.472 4.433 3.960 0.002 0.000 0.201 6 G C -2.406 172.491 174.900 -0.005 0.000 1.374 6 G CA -1.060 44.067 45.100 0.046 0.000 1.039 6 G HN 0.104 nan 8.290 nan 0.000 0.576 7 P HA 0.173 nan 4.420 nan 0.000 0.269 7 P C 0.393 177.651 177.300 -0.071 0.000 1.209 7 P CA 0.291 63.393 63.100 0.003 0.000 0.776 7 P CB 0.905 32.637 31.700 0.054 0.000 0.876 8 T N -2.889 111.619 114.554 -0.077 0.000 3.145 8 T HA 0.350 4.701 4.350 0.002 0.000 0.281 8 T C 0.174 174.814 174.700 -0.100 0.000 1.003 8 T CA -0.248 61.749 62.100 -0.171 0.000 0.901 8 T CB -0.476 68.275 68.868 -0.196 0.000 1.112 8 T HN 0.471 nan 8.240 nan 0.000 0.535 9 S N 0.506 116.205 115.700 -0.002 0.000 2.579 9 S HA 0.783 5.254 4.470 0.002 0.000 0.272 9 S C -1.604 173.072 174.600 0.126 0.000 1.141 9 S CA -0.987 57.230 58.200 0.027 0.000 0.843 9 S CB 2.014 65.271 63.200 0.094 0.000 1.122 9 S HN 0.318 nan 8.310 nan 0.000 0.468 10 F N 1.257 121.133 119.950 -0.123 0.000 2.556 10 F HA 0.754 5.282 4.527 0.002 0.000 0.314 10 F C -1.217 174.435 175.800 -0.247 0.000 1.106 10 F CA -0.275 57.718 58.000 -0.012 0.000 0.911 10 F CB 1.750 40.832 39.000 0.137 0.000 1.190 10 F HN 0.896 nan 8.300 nan 0.000 0.448 11 H N 5.079 123.644 119.070 -0.842 0.000 2.771 11 H HA 0.514 5.071 4.556 0.002 0.000 0.361 11 H C -1.059 173.790 175.328 -0.798 0.000 1.108 11 H CA -0.717 54.961 56.048 -0.617 0.000 1.201 11 H CB 2.001 31.598 29.762 -0.275 0.000 1.681 11 H HN 0.569 nan 8.280 nan 0.000 0.534 12 L N 3.655 124.633 121.223 -0.409 0.000 2.349 12 L HA 0.380 4.721 4.340 0.002 0.000 0.275 12 L C -0.171 176.619 176.870 -0.134 0.000 1.115 12 L CA 0.121 54.814 54.840 -0.245 0.000 0.820 12 L CB 0.432 42.286 42.059 -0.342 0.000 1.135 12 L HN 0.467 nan 8.230 nan 0.000 0.445 13 M N 4.082 123.657 119.600 -0.041 0.000 2.326 13 M HA 0.399 4.880 4.480 0.002 0.000 0.306 13 M C -0.838 175.448 176.300 -0.023 0.000 1.054 13 M CA -0.401 54.868 55.300 -0.052 0.000 0.922 13 M CB 2.338 34.893 32.600 -0.075 0.000 1.632 13 M HN 0.543 nan 8.290 nan 0.000 0.436 14 Q N 3.597 123.367 119.800 -0.050 0.000 2.337 14 Q HA 0.686 5.027 4.340 0.002 0.000 0.270 14 Q C -1.998 174.002 176.000 -0.000 0.000 1.043 14 Q CA -0.557 55.248 55.803 0.003 0.000 0.794 14 Q CB 2.018 30.731 28.738 -0.041 0.000 1.281 14 Q HN 0.804 nan 8.270 nan 0.000 0.446 15 I N 2.592 123.177 120.570 0.026 0.000 2.410 15 I HA 0.311 4.482 4.170 0.002 0.000 0.286 15 I C -0.803 175.339 176.117 0.042 0.000 1.009 15 I CA -0.431 60.889 61.300 0.033 0.000 1.111 15 I CB 2.165 40.181 38.000 0.027 0.000 1.262 15 I HN 0.462 nan 8.210 nan 0.000 0.443 16 S N 3.793 119.557 115.700 0.107 0.000 2.530 16 S HA 0.468 4.939 4.470 0.002 0.000 0.322 16 S C -0.195 174.488 174.600 0.139 0.000 1.085 16 S CA -0.610 57.668 58.200 0.130 0.000 1.096 16 S CB 1.364 64.825 63.200 0.435 0.000 0.988 16 S HN 0.527 nan 8.310 nan 0.000 0.466 17 T N 3.856 118.383 114.554 -0.045 0.000 2.749 17 T HA 0.464 4.815 4.350 0.002 0.000 0.287 17 T C -0.754 173.833 174.700 -0.190 0.000 0.970 17 T CA -0.223 61.880 62.100 0.004 0.000 0.980 17 T CB -0.018 68.894 68.868 0.074 0.000 0.924 17 T HN 0.353 nan 8.240 nan 0.000 0.456 18 F N 2.907 122.703 119.950 -0.256 0.000 2.332 18 F HA 0.342 4.870 4.527 0.002 0.000 0.368 18 F C 1.119 176.806 175.800 -0.188 0.000 1.110 18 F CA -0.840 56.947 58.000 -0.354 0.000 1.087 18 F CB 0.869 39.286 39.000 -0.972 0.000 1.235 18 F HN 0.343 nan 8.300 nan 0.000 0.470 19 V N 2.321 122.286 119.914 0.084 0.000 2.331 19 V HA -0.065 4.056 4.120 0.002 0.000 0.242 19 V C 0.462 176.370 176.094 -0.311 0.000 1.034 19 V CA 1.321 63.628 62.300 0.012 0.000 1.027 19 V CB -0.391 31.459 31.823 0.045 0.000 0.667 19 V HN 0.819 nan 8.190 nan 0.000 0.457 20 N N -2.050 116.337 118.700 -0.521 0.000 3.316 20 N HA 0.114 4.855 4.740 0.002 0.000 0.300 20 N C 0.576 175.620 175.510 -0.776 0.000 1.567 20 N CA 0.090 52.483 53.050 -1.094 0.000 0.821 20 N CB 0.667 38.881 38.487 -0.454 0.000 1.748 20 N HN -0.055 nan 8.380 nan 0.000 0.603 21 S N -2.287 113.154 115.700 -0.432 0.000 2.507 21 S HA -0.111 4.360 4.470 0.002 0.000 0.235 21 S C 1.080 175.697 174.600 0.028 0.000 0.988 21 S CA 1.443 59.652 58.200 0.015 0.000 0.944 21 S CB -1.172 62.102 63.200 0.123 0.000 0.762 21 S HN 0.847 nan 8.310 nan 0.000 0.526 22 T N -4.999 109.548 114.554 -0.011 0.000 2.969 22 T HA 0.248 4.600 4.350 0.002 0.000 0.250 22 T C -0.254 174.481 174.700 0.057 0.000 1.021 22 T CA -0.543 61.576 62.100 0.032 0.000 1.003 22 T CB -0.282 68.613 68.868 0.045 0.000 1.040 22 T HN 0.462 nan 8.240 nan 0.000 0.492 23 W N 1.951 123.165 121.300 -0.143 0.000 2.424 23 W HA 0.729 5.390 4.660 0.002 0.000 0.318 23 W C -1.112 175.284 176.519 -0.205 0.000 1.016 23 W CA -0.629 56.625 57.345 -0.153 0.000 1.268 23 W CB 1.385 30.756 29.460 -0.147 0.000 1.297 23 W HN 0.334 nan 8.180 nan 0.000 0.428 24 A N 4.749 127.210 122.820 -0.597 0.000 2.455 24 A HA 0.582 4.904 4.320 0.002 0.000 0.300 24 A C -1.617 175.418 177.584 -0.915 0.000 1.040 24 A CA -0.682 50.930 52.037 -0.708 0.000 0.697 24 A CB 2.059 20.581 19.000 -0.796 0.000 1.265 24 A HN 0.537 nan 8.150 nan 0.000 0.407 25 Q N 1.687 121.039 119.800 -0.748 0.000 2.340 25 Q HA 0.373 4.715 4.340 0.002 0.000 0.268 25 Q C -1.355 174.437 176.000 -0.347 0.000 1.031 25 Q CA -0.696 54.770 55.803 -0.562 0.000 0.804 25 Q CB 1.294 29.799 28.738 -0.388 0.000 1.286 25 Q HN 0.830 nan 8.270 nan 0.000 0.448 26 N N 3.407 121.921 118.700 -0.309 0.000 2.372 26 N HA 0.300 5.041 4.740 0.002 0.000 0.291 26 N C -1.252 174.078 175.510 -0.300 0.000 1.024 26 N CA -0.361 52.520 53.050 -0.281 0.000 0.873 26 N CB 1.838 40.089 38.487 -0.395 0.000 1.206 26 N HN 0.516 nan 8.380 nan 0.000 0.486 27 Q N 0.489 120.179 119.800 -0.183 0.000 2.340 27 Q HA 0.677 5.018 4.340 0.002 0.000 0.268 27 Q C -0.227 175.734 176.000 -0.064 0.000 1.031 27 Q CA -1.091 54.651 55.803 -0.103 0.000 0.804 27 Q CB 2.576 31.309 28.738 -0.007 0.000 1.286 27 Q HN 0.616 nan 8.270 nan 0.000 0.448 28 G N 0.680 109.454 108.800 -0.044 0.000 2.533 28 G HA2 0.773 4.735 3.960 0.002 0.000 0.304 28 G HA3 0.773 4.735 3.960 0.002 0.000 0.304 28 G C -0.896 174.088 174.900 0.141 0.000 1.263 28 G CA -0.531 44.579 45.100 0.016 0.000 0.964 28 G HN 0.641 nan 8.290 nan 0.000 0.479 29 S N -1.289 114.499 115.700 0.146 0.000 2.643 29 S HA 0.823 5.294 4.470 0.002 0.000 0.266 29 S C -0.531 174.188 174.600 0.197 0.000 1.130 29 S CA -0.368 57.949 58.200 0.195 0.000 0.817 29 S CB 1.386 64.760 63.200 0.290 0.000 1.107 29 S HN 1.809 nan 8.310 nan 0.000 0.471 30 G N -0.602 108.265 108.800 0.111 0.000 2.571 30 G HA2 0.689 4.650 3.960 0.002 0.000 0.304 30 G HA3 0.689 4.650 3.960 0.002 0.000 0.304 30 G C -2.176 172.645 174.900 -0.132 0.000 1.314 30 G CA -0.746 44.467 45.100 0.188 0.000 0.975 30 G HN 0.579 nan 8.290 nan 0.000 0.485 31 W N 0.650 121.862 121.300 -0.147 0.000 3.274 31 W HA 0.528 5.189 4.660 0.002 0.000 0.327 31 W C -0.740 175.819 176.519 0.067 0.000 1.172 31 W CA -0.723 56.611 57.345 -0.019 0.000 1.217 31 W CB 1.997 31.424 29.460 -0.055 0.000 1.376 31 W HN 0.263 nan 8.180 nan 0.000 0.507 32 L N 4.519 125.962 121.223 0.367 0.000 2.264 32 L HA 0.271 4.613 4.340 0.002 0.000 0.287 32 L C 0.180 177.187 176.870 0.228 0.000 1.039 32 L CA -0.287 54.736 54.840 0.306 0.000 0.829 32 L CB 0.684 42.897 42.059 0.257 0.000 1.211 32 L HN 0.544 nan 8.230 nan 0.000 0.427 33 D N 1.871 122.401 120.400 0.216 0.000 3.899 33 D HA -0.321 4.320 4.640 0.002 0.000 0.146 33 D C 0.697 177.121 176.300 0.206 0.000 0.820 33 D CA 2.297 56.393 54.000 0.161 0.000 1.056 33 D CB -0.302 40.554 40.800 0.093 0.000 0.474 33 D HN 0.854 nan 8.370 nan 0.000 0.457 34 D N 0.633 121.163 120.400 0.216 0.000 2.424 34 D HA 0.159 4.800 4.640 0.002 0.000 0.220 34 D C 0.210 176.787 176.300 0.462 0.000 1.150 34 D CA -0.051 54.138 54.000 0.315 0.000 0.831 34 D CB -0.584 40.356 40.800 0.234 0.000 0.981 34 D HN 0.338 nan 8.370 nan 0.000 0.500 35 L N 0.961 122.328 121.223 0.239 0.000 2.265 35 L HA 0.322 4.663 4.340 0.002 0.000 0.289 35 L C 0.323 177.160 176.870 -0.054 0.000 1.033 35 L CA -0.696 54.038 54.840 -0.178 0.000 0.814 35 L CB 1.783 43.289 42.059 -0.921 0.000 1.203 35 L HN -0.074 nan 8.230 nan 0.000 0.423 36 Q N 3.532 123.167 119.800 -0.274 0.000 2.286 36 Q HA 0.242 4.583 4.340 0.002 0.000 0.257 36 Q C 0.595 176.451 176.000 -0.240 0.000 0.941 36 Q CA -0.113 55.185 55.803 -0.841 0.000 0.912 36 Q CB 1.238 29.200 28.738 -1.294 0.000 1.192 36 Q HN 0.815 nan 8.270 nan 0.000 0.410 37 I N -0.206 120.175 120.570 -0.315 0.000 4.288 37 I HA 0.293 4.464 4.170 0.002 0.000 0.331 37 I C -0.447 175.437 176.117 -0.389 0.000 1.322 37 I CA -0.388 60.745 61.300 -0.279 0.000 1.149 37 I CB 0.493 38.358 38.000 -0.224 0.000 1.112 37 I HN 0.461 nan 8.210 nan 0.000 0.403 38 H N 0.868 119.883 119.070 -0.091 0.000 2.717 38 H HA 0.775 5.332 4.556 0.002 0.000 0.366 38 H C -0.091 175.160 175.328 -0.129 0.000 1.132 38 H CA -0.731 55.267 56.048 -0.083 0.000 1.180 38 H CB 2.049 31.828 29.762 0.029 0.000 1.678 38 H HN 0.201 nan 8.280 nan 0.000 0.537 39 G N 0.845 109.660 108.800 0.025 0.000 2.932 39 G HA2 0.356 4.318 3.960 0.002 0.000 0.283 39 G HA3 0.356 4.318 3.960 0.002 0.000 0.283 39 G C -1.706 173.283 174.900 0.149 0.000 1.336 39 G CA -0.753 44.375 45.100 0.046 0.000 1.056 39 G HN 0.576 nan 8.290 nan 0.000 0.522 40 W N 0.654 121.903 121.300 -0.085 0.000 3.132 40 W HA 0.397 5.058 4.660 0.002 0.000 0.337 40 W C -1.321 175.138 176.519 -0.100 0.000 1.082 40 W CA -0.523 56.771 57.345 -0.084 0.000 1.242 40 W CB 1.928 31.358 29.460 -0.051 0.000 1.354 40 W HN 0.437 nan 8.180 nan 0.000 0.461 41 E N 3.156 123.006 120.200 -0.583 0.000 2.089 41 E HA 0.179 4.530 4.350 0.002 0.000 0.284 41 E C 0.341 176.597 176.600 -0.574 0.000 1.023 41 E CA 0.154 56.295 56.400 -0.432 0.000 0.819 41 E CB 1.704 31.196 29.700 -0.348 0.000 1.076 41 E HN 0.441 nan 8.360 nan 0.000 0.396 42 S N 4.006 119.548 115.700 -0.263 0.000 2.368 42 S HA -0.123 4.348 4.470 0.002 0.000 0.224 42 S C 1.050 175.571 174.600 -0.131 0.000 1.029 42 S CA 0.775 58.899 58.200 -0.127 0.000 0.988 42 S CB 0.109 63.255 63.200 -0.091 0.000 0.838 42 S HN 0.579 nan 8.310 nan 0.000 0.462 43 D N 1.799 122.113 120.400 -0.145 0.000 2.120 43 D HA -0.110 4.532 4.640 0.002 0.000 0.191 43 D C 2.262 178.497 176.300 -0.108 0.000 0.994 43 D CA 1.921 55.853 54.000 -0.112 0.000 0.838 43 D CB -0.609 40.130 40.800 -0.101 0.000 0.976 43 D HN 0.552 nan 8.370 nan 0.000 0.447 44 S N -0.372 115.237 115.700 -0.152 0.000 2.522 44 S HA 0.192 4.663 4.470 0.002 0.000 0.227 44 S C 1.513 176.009 174.600 -0.174 0.000 0.986 44 S CA 0.708 58.825 58.200 -0.139 0.000 0.929 44 S CB 0.084 63.197 63.200 -0.145 0.000 0.769 44 S HN 0.470 nan 8.310 nan 0.000 0.529 45 G N 1.920 110.543 108.800 -0.294 0.000 2.370 45 G HA2 -0.133 3.829 3.960 0.002 0.000 0.295 45 G HA3 -0.133 3.829 3.960 0.002 0.000 0.295 45 G C -0.044 174.391 174.900 -0.775 0.000 1.045 45 G CA 0.242 45.114 45.100 -0.380 0.000 1.199 45 G HN 1.278 nan 8.290 nan 0.000 0.513 46 T N -2.333 111.522 114.554 -1.165 0.000 2.900 46 T HA 0.887 5.238 4.350 0.002 0.000 0.295 46 T C 0.239 174.369 174.700 -0.950 0.000 1.044 46 T CA 0.107 61.706 62.100 -0.835 0.000 0.995 46 T CB 2.255 70.884 68.868 -0.398 0.000 1.072 46 T HN 1.843 nan 8.240 nan 0.000 0.473 47 A N 2.245 124.768 122.820 -0.495 0.000 2.425 47 A HA 0.679 5.000 4.320 0.002 0.000 0.249 47 A C -0.014 177.248 177.584 -0.537 0.000 1.084 47 A CA -0.742 51.062 52.037 -0.388 0.000 0.781 47 A CB -0.347 18.354 19.000 -0.499 0.000 1.019 47 A HN 0.857 nan 8.150 nan 0.000 0.490 48 I N 1.697 121.996 120.570 -0.451 0.000 2.362 48 I HA 0.287 4.459 4.170 0.002 0.000 0.289 48 I C -1.207 174.670 176.117 -0.399 0.000 0.994 48 I CA -0.118 60.973 61.300 -0.349 0.000 1.158 48 I CB 1.288 39.189 38.000 -0.166 0.000 1.315 48 I HN 0.504 nan 8.210 nan 0.000 0.451 49 F N 6.338 126.311 119.950 0.038 0.000 2.350 49 F HA 0.331 4.859 4.527 0.002 0.000 0.365 49 F C 0.985 176.742 175.800 -0.072 0.000 1.122 49 F CA -0.526 57.506 58.000 0.052 0.000 1.139 49 F CB 0.603 39.626 39.000 0.038 0.000 1.220 49 F HN 0.386 nan 8.300 nan 0.000 0.499 50 L N 2.085 123.302 121.223 -0.010 0.000 2.492 50 L HA 0.094 4.435 4.340 0.002 0.000 0.223 50 L C 0.686 177.381 176.870 -0.292 0.000 1.132 50 L CA 0.738 55.490 54.840 -0.146 0.000 0.850 50 L CB -0.356 41.603 42.059 -0.166 0.000 0.966 50 L HN 0.334 nan 8.230 nan 0.000 0.454 51 K N -0.630 119.530 120.400 -0.400 0.000 2.375 51 K HA 0.328 4.649 4.320 0.002 0.000 0.249 51 K C -1.943 174.290 176.600 -0.612 0.000 0.942 51 K CA -1.892 53.956 56.287 -0.731 0.000 0.806 51 K CB 1.980 33.599 32.500 -1.469 0.000 1.227 51 K HN -0.411 nan 8.250 nan 0.000 0.430 52 P HA -0.143 nan 4.420 nan 0.000 0.216 52 P C 0.834 178.031 177.300 -0.172 0.000 1.150 52 P CA 1.379 64.329 63.100 -0.250 0.000 0.837 52 P CB 0.027 31.652 31.700 -0.125 0.000 0.786 53 W N -0.573 120.724 121.300 -0.004 0.000 3.256 53 W HA 0.235 4.896 4.660 0.002 0.000 0.269 53 W C 0.941 177.485 176.519 0.041 0.000 1.310 53 W CA 0.632 57.979 57.345 0.002 0.000 1.673 53 W CB -1.668 27.789 29.460 -0.006 0.000 1.115 53 W HN 0.053 nan 8.180 nan 0.000 0.686 54 S N 1.239 116.896 115.700 -0.072 0.000 2.584 54 S HA -0.141 4.330 4.470 0.002 0.000 0.240 54 S C 1.310 176.163 174.600 0.421 0.000 0.975 54 S CA 0.727 59.016 58.200 0.149 0.000 0.949 54 S CB -0.505 62.701 63.200 0.009 0.000 0.761 54 S HN 0.358 nan 8.310 nan 0.000 0.536 55 K N 1.124 121.658 120.400 0.224 0.000 2.444 55 K HA 0.307 4.628 4.320 0.002 0.000 0.193 55 K C 1.623 178.358 176.600 0.224 0.000 1.024 55 K CA 0.226 56.638 56.287 0.209 0.000 1.077 55 K CB -0.364 32.123 32.500 -0.022 0.000 0.833 55 K HN 0.468 nan 8.250 nan 0.000 0.517 56 G N 3.240 112.137 108.800 0.162 0.000 2.583 56 G HA2 -0.393 3.568 3.960 0.002 0.000 0.292 56 G HA3 -0.393 3.568 3.960 0.002 0.000 0.292 56 G C 0.219 175.166 174.900 0.079 0.000 1.203 56 G CA 0.548 45.650 45.100 0.003 0.000 0.987 56 G HN 0.499 nan 8.290 nan 0.000 0.554 57 N N 0.681 119.449 118.700 0.114 0.000 2.273 57 N HA 0.284 5.025 4.740 0.002 0.000 0.231 57 N C -0.024 175.721 175.510 0.393 0.000 1.134 57 N CA -0.264 52.908 53.050 0.203 0.000 0.856 57 N CB -0.171 38.404 38.487 0.147 0.000 1.068 57 N HN 0.480 nan 8.380 nan 0.000 0.510 58 F N 1.863 121.871 119.950 0.095 0.000 2.420 58 F HA 0.191 4.719 4.527 0.002 0.000 0.352 58 F C 1.360 177.186 175.800 0.043 0.000 1.108 58 F CA -1.239 56.814 58.000 0.087 0.000 1.162 58 F CB 0.931 40.013 39.000 0.137 0.000 1.118 58 F HN 0.008 nan 8.300 nan 0.000 0.510 59 S N 1.457 117.220 115.700 0.104 0.000 2.569 59 S HA -0.113 4.358 4.470 0.002 0.000 0.274 59 S C 0.831 175.462 174.600 0.051 0.000 1.353 59 S CA -0.447 57.781 58.200 0.047 0.000 1.023 59 S CB 0.927 64.121 63.200 -0.010 0.000 0.876 59 S HN 0.778 nan 8.310 nan 0.000 0.540 60 D N 0.917 121.332 120.400 0.024 0.000 2.104 60 D HA -0.160 4.481 4.640 0.002 0.000 0.194 60 D C 1.203 177.514 176.300 0.018 0.000 0.994 60 D CA 1.978 55.987 54.000 0.014 0.000 0.830 60 D CB -0.319 40.481 40.800 -0.000 0.000 0.959 60 D HN 0.645 nan 8.370 nan 0.000 0.452 61 D N -0.034 120.368 120.400 0.003 0.000 2.133 61 D HA -0.205 4.436 4.640 0.002 0.000 0.192 61 D C 1.860 178.153 176.300 -0.012 0.000 1.001 61 D CA 1.168 55.164 54.000 -0.007 0.000 0.844 61 D CB -0.386 40.401 40.800 -0.021 0.000 0.944 61 D HN 0.494 nan 8.370 nan 0.000 0.447 62 E N 0.022 120.205 120.200 -0.028 0.000 2.107 62 E HA -0.094 4.257 4.350 0.002 0.000 0.191 62 E C 2.051 178.677 176.600 0.043 0.000 0.982 62 E CA 0.380 56.746 56.400 -0.056 0.000 0.809 62 E CB 0.221 29.788 29.700 -0.222 0.000 0.756 62 E HN 0.007 nan 8.360 nan 0.000 0.459 63 V N 0.821 120.803 119.914 0.114 0.000 2.343 63 V HA -0.256 3.865 4.120 0.002 0.000 0.247 63 V C 2.285 178.447 176.094 0.114 0.000 1.051 63 V CA 2.161 64.558 62.300 0.160 0.000 1.036 63 V CB -0.690 31.227 31.823 0.157 0.000 0.654 63 V HN 0.389 nan 8.190 nan 0.000 0.451 64 T N -0.358 114.240 114.554 0.073 0.000 2.674 64 T HA -0.211 4.140 4.350 0.002 0.000 0.265 64 T C 1.790 176.505 174.700 0.026 0.000 1.039 64 T CA 1.714 63.850 62.100 0.061 0.000 1.150 64 T CB -0.299 68.593 68.868 0.040 0.000 0.864 64 T HN 0.586 nan 8.240 nan 0.000 0.427 65 E N 0.829 121.025 120.200 -0.007 0.000 2.114 65 E HA -0.138 4.213 4.350 0.002 0.000 0.199 65 E C 2.221 178.749 176.600 -0.120 0.000 1.008 65 E CA 1.060 57.432 56.400 -0.047 0.000 0.810 65 E CB -0.377 29.289 29.700 -0.057 0.000 0.739 65 E HN 0.424 nan 8.360 nan 0.000 0.456 66 L N 0.285 121.419 121.223 -0.148 0.000 2.072 66 L HA -0.154 4.187 4.340 0.002 0.000 0.205 66 L C 2.508 179.054 176.870 -0.540 0.000 1.079 66 L CA 0.587 55.181 54.840 -0.409 0.000 0.752 66 L CB -0.336 41.582 42.059 -0.235 0.000 0.906 66 L HN 0.040 nan 8.230 nan 0.000 0.436 67 V N -0.015 119.864 119.914 -0.059 0.000 2.287 67 V HA -0.311 3.810 4.120 0.002 0.000 0.248 67 V C 2.074 178.296 176.094 0.213 0.000 1.053 67 V CA 1.990 64.431 62.300 0.235 0.000 1.027 67 V CB -0.549 31.439 31.823 0.274 0.000 0.646 67 V HN 0.448 nan 8.190 nan 0.000 0.447 68 D N -0.293 120.154 120.400 0.079 0.000 2.178 68 D HA -0.147 4.495 4.640 0.002 0.000 0.201 68 D C 1.981 178.319 176.300 0.063 0.000 0.980 68 D CA 1.102 55.155 54.000 0.089 0.000 0.842 68 D CB -0.213 40.613 40.800 0.044 0.000 0.948 68 D HN 0.430 nan 8.370 nan 0.000 0.472 69 L N -0.346 120.822 121.223 -0.092 0.000 2.027 69 L HA -0.152 4.189 4.340 0.002 0.000 0.206 69 L C 1.989 178.857 176.870 -0.004 0.000 1.074 69 L CA 1.163 55.925 54.840 -0.130 0.000 0.745 69 L CB -0.197 41.662 42.059 -0.333 0.000 0.898 69 L HN -0.153 nan 8.230 nan 0.000 0.433 70 F N 0.243 120.230 119.950 0.063 0.000 2.216 70 F HA -0.133 4.395 4.527 0.002 0.000 0.300 70 F C 2.732 178.633 175.800 0.168 0.000 1.085 70 F CA 1.384 59.336 58.000 -0.080 0.000 1.326 70 F CB -1.002 37.788 39.000 -0.351 0.000 1.027 70 F HN 0.122 nan 8.300 nan 0.000 0.497 71 R N 0.712 121.563 120.500 0.586 0.000 2.070 71 R HA -0.105 4.237 4.340 0.002 0.000 0.233 71 R C 2.377 178.919 176.300 0.402 0.000 1.137 71 R CA 1.537 58.021 56.100 0.640 0.000 0.945 71 R CB -0.586 30.002 30.300 0.481 0.000 0.845 71 R HN 0.170 nan 8.270 nan 0.000 0.430 72 A N -0.027 122.955 122.820 0.271 0.000 1.933 72 A HA -0.210 4.111 4.320 0.002 0.000 0.218 72 A C 2.037 179.737 177.584 0.193 0.000 1.175 72 A CA 1.376 53.530 52.037 0.195 0.000 0.628 72 A CB -0.924 18.161 19.000 0.142 0.000 0.814 72 A HN 0.669 nan 8.150 nan 0.000 0.444 73 Y N -0.366 119.989 120.300 0.091 0.000 2.081 73 Y HA -0.275 4.276 4.550 0.002 0.000 0.280 73 Y C 1.909 177.832 175.900 0.039 0.000 1.163 73 Y CA 2.189 60.293 58.100 0.007 0.000 1.135 73 Y CB -0.582 37.802 38.460 -0.127 0.000 0.970 73 Y HN 0.261 nan 8.280 nan 0.000 0.498 74 F N 0.039 119.984 119.950 -0.008 0.000 2.171 74 F HA -0.193 4.335 4.527 0.002 0.000 0.300 74 F C 2.313 178.113 175.800 0.001 0.000 1.090 74 F CA 1.569 59.533 58.000 -0.060 0.000 1.293 74 F CB -0.803 38.250 39.000 0.088 0.000 1.013 74 F HN 0.067 nan 8.300 nan 0.000 0.486 75 I N -0.562 120.146 120.570 0.230 0.000 2.226 75 I HA -0.219 3.952 4.170 0.002 0.000 0.245 75 I C 2.698 178.866 176.117 0.086 0.000 1.100 75 I CA 1.539 62.924 61.300 0.141 0.000 1.374 75 I CB -1.059 37.019 38.000 0.130 0.000 1.057 75 I HN 0.178 nan 8.210 nan 0.000 0.413 76 G N 0.249 109.081 108.800 0.053 0.000 2.394 76 G HA2 -0.261 3.701 3.960 0.002 0.000 0.215 76 G HA3 -0.261 3.701 3.960 0.002 0.000 0.215 76 G C 1.607 176.502 174.900 -0.009 0.000 1.165 76 G CA 0.249 45.366 45.100 0.029 0.000 0.784 76 G HN 0.338 nan 8.290 nan 0.000 0.535 77 F N 2.276 122.073 119.950 -0.256 0.000 2.065 77 F HA -0.168 4.361 4.527 0.002 0.000 0.298 77 F C 2.847 178.660 175.800 0.021 0.000 1.112 77 F CA 2.358 60.212 58.000 -0.242 0.000 1.212 77 F CB -0.497 38.175 39.000 -0.547 0.000 0.975 77 F HN 0.119 nan 8.300 nan 0.000 0.476 78 T N 0.584 115.203 114.554 0.108 0.000 2.684 78 T HA -0.219 4.132 4.350 0.002 0.000 0.267 78 T C 1.978 176.732 174.700 0.090 0.000 1.036 78 T CA 1.865 64.051 62.100 0.144 0.000 1.148 78 T CB -0.345 68.572 68.868 0.082 0.000 0.863 78 T HN 0.260 nan 8.240 nan 0.000 0.436 79 R N 0.678 121.199 120.500 0.035 0.000 2.081 79 R HA -0.051 4.290 4.340 0.002 0.000 0.235 79 R C 2.710 179.006 176.300 -0.006 0.000 1.131 79 R CA 1.144 57.264 56.100 0.032 0.000 0.960 79 R CB -0.112 30.209 30.300 0.036 0.000 0.856 79 R HN 0.366 nan 8.270 nan 0.000 0.436 80 E N 0.176 120.331 120.200 -0.074 0.000 2.047 80 E HA -0.145 4.206 4.350 0.002 0.000 0.191 80 E C 2.174 178.659 176.600 -0.193 0.000 0.987 80 E CA 1.205 57.536 56.400 -0.113 0.000 0.799 80 E CB -0.218 29.387 29.700 -0.158 0.000 0.752 80 E HN 0.130 nan 8.360 nan 0.000 0.449 81 V N 2.145 121.854 119.914 -0.342 0.000 2.287 81 V HA -0.269 3.852 4.120 0.002 0.000 0.248 81 V C 2.529 178.503 176.094 -0.199 0.000 1.053 81 V CA 1.667 63.698 62.300 -0.449 0.000 1.027 81 V CB -0.550 30.769 31.823 -0.840 0.000 0.646 81 V HN 0.217 nan 8.190 nan 0.000 0.447 82 Q N -0.126 119.682 119.800 0.014 0.000 2.061 82 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 82 Q C 2.025 178.080 176.000 0.090 0.000 0.984 82 Q CA 1.790 57.686 55.803 0.154 0.000 0.846 82 Q CB -0.684 28.182 28.738 0.214 0.000 0.902 82 Q HN 0.644 nan 8.270 nan 0.000 0.421 83 D N -0.055 120.373 120.400 0.046 0.000 2.309 83 D HA -0.100 4.541 4.640 0.002 0.000 0.212 83 D C 1.206 177.531 176.300 0.041 0.000 0.968 83 D CA 0.777 54.806 54.000 0.049 0.000 0.882 83 D CB -0.006 40.823 40.800 0.048 0.000 0.918 83 D HN 0.203 nan 8.370 nan 0.000 0.503 84 R N -0.236 120.263 120.500 -0.003 0.000 2.472 84 R HA 0.159 4.501 4.340 0.002 0.000 0.279 84 R C 1.789 178.097 176.300 0.014 0.000 0.953 84 R CA -0.110 56.008 56.100 0.030 0.000 1.088 84 R CB 0.764 31.053 30.300 -0.020 0.000 1.197 84 R HN -0.027 nan 8.270 nan 0.000 0.536 85 V N 1.738 121.620 119.914 -0.054 0.000 2.252 85 V HA -0.359 3.762 4.120 0.002 0.000 0.249 85 V C 1.779 177.825 176.094 -0.080 0.000 1.056 85 V CA 2.106 64.324 62.300 -0.137 0.000 1.022 85 V CB -0.461 31.287 31.823 -0.125 0.000 0.641 85 V HN 0.469 nan 8.190 nan 0.000 0.445 86 N N -0.551 118.140 118.700 -0.014 0.000 2.058 86 N HA -0.235 4.506 4.740 0.002 0.000 0.191 86 N C 2.015 177.521 175.510 -0.006 0.000 1.037 86 N CA 1.412 54.456 53.050 -0.009 0.000 0.848 86 N CB -0.180 38.316 38.487 0.016 0.000 1.021 86 N HN 0.599 nan 8.380 nan 0.000 0.422 87 E N 0.494 120.714 120.200 0.033 0.000 2.118 87 E HA -0.166 4.185 4.350 0.002 0.000 0.195 87 E C 0.758 177.305 176.600 -0.089 0.000 0.992 87 E CA 1.074 57.475 56.400 0.002 0.000 0.804 87 E CB -0.014 29.733 29.700 0.078 0.000 0.741 87 E HN 0.344 nan 8.360 nan 0.000 0.458 88 F N 0.902 120.789 119.950 -0.105 0.000 2.692 88 F HA 0.163 4.691 4.527 0.002 0.000 0.303 88 F C 0.289 175.984 175.800 -0.175 0.000 1.114 88 F CA 0.089 58.012 58.000 -0.129 0.000 1.361 88 F CB 0.338 39.233 39.000 -0.174 0.000 1.063 88 F HN -0.047 nan 8.300 nan 0.000 0.550 89 Q N 0.959 120.730 119.800 -0.049 0.000 2.435 89 Q HA -0.227 4.115 4.340 0.002 0.000 0.312 89 Q C -0.504 175.398 176.000 -0.164 0.000 1.333 89 Q CA 0.249 55.996 55.803 -0.093 0.000 0.883 89 Q CB -2.066 26.626 28.738 -0.076 0.000 1.170 89 Q HN 0.472 nan 8.270 nan 0.000 0.443 90 L N 0.229 121.281 121.223 -0.285 0.000 2.395 90 L HA 0.500 4.841 4.340 0.002 0.000 0.269 90 L C 0.866 177.514 176.870 -0.371 0.000 1.133 90 L CA 0.203 54.732 54.840 -0.517 0.000 0.812 90 L CB 0.702 42.099 42.059 -1.104 0.000 1.125 90 L HN 0.323 nan 8.230 nan 0.000 0.452 91 E N 2.154 122.213 120.200 -0.235 0.000 2.187 91 E HA 0.427 4.779 4.350 0.002 0.000 0.268 91 E C -1.447 175.253 176.600 0.167 0.000 0.896 91 E CA -0.687 55.684 56.400 -0.048 0.000 0.766 91 E CB 1.217 30.922 29.700 0.008 0.000 1.142 91 E HN 0.371 nan 8.360 nan 0.000 0.408 92 Y N 2.562 123.029 120.300 0.278 0.000 2.359 92 Y HA 0.402 4.953 4.550 0.002 0.000 0.330 92 Y C -1.325 174.664 175.900 0.150 0.000 1.143 92 Y CA -1.705 56.546 58.100 0.252 0.000 1.318 92 Y CB 0.892 39.452 38.460 0.167 0.000 1.234 92 Y HN 0.489 nan 8.280 nan 0.000 0.522 93 P HA 0.414 nan 4.420 nan 0.000 0.284 93 P C -1.337 176.145 177.300 0.304 0.000 1.258 93 P CA -0.462 62.806 63.100 0.279 0.000 0.824 93 P CB 1.149 32.934 31.700 0.142 0.000 1.038 94 F N -0.833 119.257 119.950 0.233 0.000 2.613 94 F HA 0.719 5.247 4.527 0.002 0.000 0.310 94 F C -1.531 174.392 175.800 0.204 0.000 1.085 94 F CA -1.360 56.719 58.000 0.132 0.000 0.945 94 F CB 1.243 40.243 39.000 -0.001 0.000 1.298 94 F HN 0.012 nan 8.300 nan 0.000 0.455 95 V N 3.631 123.751 119.914 0.342 0.000 2.487 95 V HA 0.471 4.592 4.120 0.002 0.000 0.298 95 V C -0.227 176.019 176.094 0.253 0.000 1.028 95 V CA -0.671 61.783 62.300 0.257 0.000 0.860 95 V CB 1.613 33.527 31.823 0.152 0.000 0.991 95 V HN 0.734 nan 8.190 nan 0.000 0.427 96 I N 4.242 124.995 120.570 0.306 0.000 2.412 96 I HA 0.515 4.686 4.170 0.002 0.000 0.296 96 I C -0.172 176.026 176.117 0.135 0.000 0.987 96 I CA -0.385 61.042 61.300 0.212 0.000 1.180 96 I CB 1.841 40.052 38.000 0.353 0.000 1.340 96 I HN 0.589 nan 8.210 nan 0.000 0.455 97 Q N 4.489 124.319 119.800 0.050 0.000 2.356 97 Q HA 0.712 5.053 4.340 0.002 0.000 0.270 97 Q C -1.555 174.430 176.000 -0.026 0.000 1.058 97 Q CA -0.706 55.100 55.803 0.006 0.000 0.802 97 Q CB 3.424 32.157 28.738 -0.009 0.000 1.303 97 Q HN 0.374 nan 8.270 nan 0.000 0.444 98 V N 0.968 120.847 119.914 -0.058 0.000 2.760 98 V HA 0.620 4.741 4.120 0.002 0.000 0.309 98 V C -0.765 175.269 176.094 -0.100 0.000 1.077 98 V CA -0.635 61.619 62.300 -0.076 0.000 0.910 98 V CB 2.268 34.024 31.823 -0.112 0.000 1.008 98 V HN 0.788 nan 8.190 nan 0.000 0.424 99 T N 2.831 117.333 114.554 -0.088 0.000 2.881 99 T HA 0.811 5.162 4.350 0.002 0.000 0.290 99 T C -0.935 173.754 174.700 -0.018 0.000 1.000 99 T CA 0.067 62.111 62.100 -0.092 0.000 0.978 99 T CB 1.314 70.079 68.868 -0.172 0.000 0.997 99 T HN 1.241 nan 8.240 nan 0.000 0.443 100 A N 2.982 125.803 122.820 0.001 0.000 2.381 100 A HA 0.985 5.307 4.320 0.002 0.000 0.299 100 A C 0.298 177.909 177.584 0.044 0.000 1.049 100 A CA 0.030 52.081 52.037 0.023 0.000 0.715 100 A CB 1.343 20.303 19.000 -0.067 0.000 1.222 100 A HN 1.503 nan 8.150 nan 0.000 0.428 101 G N -0.436 108.394 108.800 0.051 0.000 2.452 101 G HA2 0.583 4.544 3.960 0.002 0.000 0.224 101 G HA3 0.583 4.544 3.960 0.002 0.000 0.224 101 G C -0.496 174.356 174.900 -0.079 0.000 1.208 101 G CA 0.464 45.524 45.100 -0.066 0.000 0.946 101 G HN 2.319 nan 8.290 nan 0.000 0.481 102 c N -1.648 116.851 118.600 -0.167 0.000 3.291 102 c HA 0.953 5.524 4.570 0.002 0.000 0.316 102 c C -0.937 173.108 174.090 -0.076 0.000 1.391 102 c CA -0.746 55.562 56.329 -0.036 0.000 1.394 102 c CB 1.399 43.946 42.510 0.061 0.000 1.744 102 c HN 1.224 nan 8.230 nan 0.000 0.461 103 E N 0.456 120.652 120.200 -0.006 0.000 2.335 103 E HA 0.543 4.895 4.350 0.002 0.000 0.280 103 E C -1.412 175.114 176.600 -0.123 0.000 0.918 103 E CA -0.594 55.768 56.400 -0.064 0.000 0.765 103 E CB 1.666 31.346 29.700 -0.034 0.000 1.218 103 E HN 0.786 nan 8.360 nan 0.000 0.425 104 L N 3.483 124.597 121.223 -0.182 0.000 2.452 104 L HA 0.312 4.653 4.340 0.002 0.000 0.267 104 L C -0.054 176.647 176.870 -0.281 0.000 1.188 104 L CA -0.020 54.743 54.840 -0.129 0.000 0.821 104 L CB 0.363 42.306 42.059 -0.193 0.000 1.102 104 L HN 0.469 nan 8.230 nan 0.000 0.470 105 H N 0.842 120.066 119.070 0.257 0.000 2.966 105 H HA 0.118 4.675 4.556 0.002 0.000 0.347 105 H C 0.319 175.751 175.328 0.173 0.000 1.048 105 H CA -0.546 55.634 56.048 0.220 0.000 1.295 105 H CB 2.162 31.992 29.762 0.113 0.000 1.744 105 H HN 0.585 nan 8.280 nan 0.000 0.513 106 S N 2.218 117.975 115.700 0.096 0.000 2.372 106 S HA -0.142 4.329 4.470 0.002 0.000 0.227 106 S C 1.471 176.070 174.600 -0.001 0.000 1.044 106 S CA 1.617 59.742 58.200 -0.125 0.000 1.050 106 S CB -0.099 62.890 63.200 -0.352 0.000 0.901 106 S HN 0.780 nan 8.310 nan 0.000 0.447 110 I N 1.621 122.283 120.570 0.154 0.000 2.683 110 I HA 0.088 4.259 4.170 0.002 0.000 0.286 110 I C 0.896 177.117 176.117 0.173 0.000 1.175 110 I CA 0.603 61.998 61.300 0.158 0.000 1.429 110 I CB 0.759 38.819 38.000 0.100 0.000 1.371 110 I HN 0.666 nan 8.210 nan 0.000 0.569 111 E N 5.487 125.823 120.200 0.228 0.000 2.191 111 E HA 0.438 4.789 4.350 0.002 0.000 0.278 111 E C -1.278 175.406 176.600 0.140 0.000 0.972 111 E CA -0.435 56.081 56.400 0.193 0.000 0.804 111 E CB 1.387 31.256 29.700 0.282 0.000 1.110 111 E HN 0.585 nan 8.360 nan 0.000 0.394 112 S N 1.667 117.435 115.700 0.114 0.000 2.526 112 S HA 0.606 5.077 4.470 0.002 0.000 0.293 112 S C -1.239 173.419 174.600 0.096 0.000 1.092 112 S CA -0.674 57.585 58.200 0.098 0.000 0.980 112 S CB 1.696 64.953 63.200 0.095 0.000 1.048 112 S HN 0.640 nan 8.310 nan 0.000 0.483 113 S N 1.881 117.640 115.700 0.097 0.000 2.587 113 S HA 0.664 5.136 4.470 0.002 0.000 0.269 113 S C -1.777 172.876 174.600 0.087 0.000 1.154 113 S CA -0.899 57.355 58.200 0.090 0.000 0.824 113 S CB 0.889 64.141 63.200 0.087 0.000 1.118 113 S HN 0.694 nan 8.310 nan 0.000 0.462 114 L N 1.330 122.596 121.223 0.070 0.000 2.313 114 L HA 0.754 5.095 4.340 0.002 0.000 0.283 114 L C -0.732 176.170 176.870 0.054 0.000 1.013 114 L CA -0.628 54.245 54.840 0.054 0.000 0.816 114 L CB 1.258 43.347 42.059 0.049 0.000 1.236 114 L HN 0.852 nan 8.230 nan 0.000 0.419 115 R N 3.575 124.095 120.500 0.033 0.000 2.599 115 R HA 0.723 5.064 4.340 0.002 0.000 0.295 115 R C -0.635 175.675 176.300 0.017 0.000 0.963 115 R CA -0.785 55.330 56.100 0.025 0.000 0.883 115 R CB 2.107 32.408 30.300 0.001 0.000 1.171 115 R HN 0.789 nan 8.270 nan 0.000 0.450 116 G N 0.608 109.435 108.800 0.044 0.000 2.542 116 G HA2 0.689 4.650 3.960 0.002 0.000 0.311 116 G HA3 0.689 4.650 3.960 0.002 0.000 0.311 116 G C -1.451 173.495 174.900 0.077 0.000 1.298 116 G CA -0.484 44.642 45.100 0.044 0.000 0.973 116 G HN 0.625 nan 8.290 nan 0.000 0.487 117 A N 0.754 123.594 122.820 0.032 0.000 2.380 117 A HA 0.860 5.181 4.320 0.002 0.000 0.315 117 A C -1.367 176.191 177.584 -0.043 0.000 1.101 117 A CA -0.662 51.399 52.037 0.040 0.000 0.771 117 A CB 2.056 21.068 19.000 0.019 0.000 1.287 117 A HN 1.378 nan 8.150 nan 0.000 0.436 118 L N 1.068 122.254 121.223 -0.063 0.000 2.401 118 L HA 0.725 5.066 4.340 0.002 0.000 0.266 118 L C 0.874 177.729 176.870 -0.027 0.000 0.991 118 L CA 1.191 55.950 54.840 -0.135 0.000 0.818 118 L CB 1.925 43.734 42.059 -0.416 0.000 1.321 118 L HN 1.829 nan 8.230 nan 0.000 0.413 119 G N 2.700 111.509 108.800 0.016 0.000 2.203 119 G HA2 -0.032 3.929 3.960 0.002 0.000 0.263 119 G HA3 -0.032 3.929 3.960 0.002 0.000 0.263 119 G C 1.056 175.977 174.900 0.035 0.000 1.012 119 G CA 0.816 45.939 45.100 0.039 0.000 0.749 119 G HN 2.194 nan 8.290 nan 0.000 0.512 120 G N -2.017 106.802 108.800 0.031 0.000 2.159 120 G HA2 -0.211 3.750 3.960 0.002 0.000 0.256 120 G HA3 -0.211 3.750 3.960 0.002 0.000 0.256 120 G C 0.288 175.201 174.900 0.021 0.000 0.977 120 G CA 0.653 45.767 45.100 0.023 0.000 0.652 120 G HN 1.382 nan 8.290 nan 0.000 0.531 121 L N 0.743 121.986 121.223 0.033 0.000 2.329 121 L HA 0.419 4.761 4.340 0.002 0.000 0.279 121 L C -0.268 176.642 176.870 0.068 0.000 1.014 121 L CA -1.303 53.563 54.840 0.043 0.000 0.814 121 L CB 1.239 43.328 42.059 0.050 0.000 1.257 121 L HN -0.088 nan 8.230 nan 0.000 0.424 122 D N 1.581 122.011 120.400 0.050 0.000 2.772 122 D HA -0.150 4.491 4.640 0.002 0.000 0.227 122 D C 0.180 176.549 176.300 0.116 0.000 1.114 122 D CA 0.986 55.020 54.000 0.057 0.000 0.832 122 D CB 0.673 41.486 40.800 0.020 0.000 1.154 122 D HN 0.417 nan 8.370 nan 0.000 0.514 123 F N 2.654 122.575 119.950 -0.050 0.000 2.549 123 F HA 0.219 4.747 4.527 0.002 0.000 0.275 123 F C 0.201 175.970 175.800 -0.051 0.000 0.990 123 F CA 0.100 58.059 58.000 -0.068 0.000 1.274 123 F CB 0.743 39.666 39.000 -0.128 0.000 1.064 123 F HN 0.251 nan 8.300 nan 0.000 0.715 124 V N 0.426 120.336 119.914 -0.007 0.000 3.147 124 V HA 0.576 4.697 4.120 0.002 0.000 0.299 124 V C -1.555 174.562 176.094 0.038 0.000 1.302 124 V CA -0.078 62.193 62.300 -0.049 0.000 1.015 124 V CB 2.197 34.031 31.823 0.019 0.000 1.086 124 V HN 0.299 nan 8.190 nan 0.000 0.437 125 S N 5.363 121.086 115.700 0.039 0.000 2.536 125 S HA 0.812 5.283 4.470 0.002 0.000 0.287 125 S C -1.127 173.516 174.600 0.072 0.000 1.101 125 S CA -0.705 57.528 58.200 0.055 0.000 0.950 125 S CB 1.793 65.014 63.200 0.035 0.000 1.056 125 S HN 0.698 nan 8.310 nan 0.000 0.481 126 I N 1.990 122.607 120.570 0.078 0.000 2.436 126 I HA 0.494 4.665 4.170 0.002 0.000 0.289 126 I C -1.189 174.965 176.117 0.061 0.000 1.010 126 I CA -0.491 60.851 61.300 0.071 0.000 1.098 126 I CB 1.941 39.993 38.000 0.086 0.000 1.266 126 I HN 0.704 nan 8.210 nan 0.000 0.434 127 Q N 5.391 125.224 119.800 0.055 0.000 2.327 127 Q HA 0.394 4.735 4.340 0.002 0.000 0.265 127 Q C -0.659 175.383 176.000 0.070 0.000 0.993 127 Q CA -0.922 54.919 55.803 0.064 0.000 0.885 127 Q CB 1.489 30.263 28.738 0.059 0.000 1.379 127 Q HN 0.552 nan 8.270 nan 0.000 0.408 128 N N 1.734 120.486 118.700 0.088 0.000 2.780 128 N HA -0.217 4.524 4.740 0.002 0.000 0.248 128 N C -0.408 175.201 175.510 0.164 0.000 1.102 128 N CA 1.397 54.509 53.050 0.104 0.000 0.697 128 N CB -1.500 37.033 38.487 0.077 0.000 1.028 128 N HN 1.045 nan 8.380 nan 0.000 0.554 129 H N -2.671 116.424 119.070 0.041 0.000 3.179 129 H HA -0.201 4.356 4.556 0.002 0.000 0.250 129 H C -0.803 174.546 175.328 0.034 0.000 1.142 129 H CA 1.605 57.676 56.048 0.039 0.000 1.165 129 H CB -1.182 28.600 29.762 0.033 0.000 1.253 129 H HN 0.405 nan 8.280 nan 0.000 0.325 130 S N -0.235 115.488 115.700 0.038 0.000 2.451 130 S HA 0.467 4.938 4.470 0.002 0.000 0.301 130 S C -0.199 174.401 174.600 -0.000 0.000 1.116 130 S CA -0.163 58.045 58.200 0.014 0.000 1.093 130 S CB 2.059 65.283 63.200 0.040 0.000 1.017 130 S HN 0.451 nan 8.310 nan 0.000 0.482 131 c N 4.409 123.001 118.600 -0.013 0.000 2.330 131 c HA 0.744 5.315 4.570 0.002 0.000 0.344 131 c C -0.362 173.740 174.090 0.020 0.000 1.273 131 c CA -0.155 56.184 56.329 0.016 0.000 1.879 131 c CB -0.726 41.779 42.510 -0.009 0.000 2.376 131 c HN 0.677 nan 8.230 nan 0.000 0.534 132 V N 8.876 128.807 119.914 0.028 0.000 2.419 132 V HA 0.372 4.493 4.120 0.002 0.000 0.287 132 V C -2.130 173.949 176.094 -0.025 0.000 1.017 132 V CA -1.113 61.188 62.300 0.002 0.000 0.844 132 V CB 1.591 33.416 31.823 0.003 0.000 1.011 132 V HN 0.799 nan 8.190 nan 0.000 0.429 133 P HA 0.275 nan 4.420 nan 0.000 0.271 133 P C -0.141 177.077 177.300 -0.137 0.000 1.218 133 P CA 0.063 63.066 63.100 -0.160 0.000 0.780 133 P CB 0.781 32.379 31.700 -0.171 0.000 0.901 134 A N 4.399 127.111 122.820 -0.180 0.000 2.386 134 A HA 0.464 4.785 4.320 0.002 0.000 0.248 134 A C -2.114 175.418 177.584 -0.086 0.000 1.082 134 A CA -1.204 50.772 52.037 -0.101 0.000 0.789 134 A CB -1.331 17.624 19.000 -0.075 0.000 1.025 134 A HN 0.411 nan 8.150 nan 0.000 0.490 135 P HA 0.420 nan 4.420 nan 0.000 0.272 135 P C 0.609 177.892 177.300 -0.029 0.000 1.223 135 P CA 1.355 64.433 63.100 -0.037 0.000 0.784 135 P CB 0.425 32.111 31.700 -0.024 0.000 0.923 136 D N -0.620 119.767 120.400 -0.022 0.000 2.265 136 D HA -0.271 4.370 4.640 0.002 0.000 0.165 136 D C 1.397 177.697 176.300 0.000 0.000 1.190 136 D CA 1.793 55.790 54.000 -0.006 0.000 1.121 136 D CB -2.336 38.467 40.800 0.004 0.000 1.158 136 D HN 0.540 nan 8.370 nan 0.000 0.481 137 S N -0.328 115.349 115.700 -0.038 0.000 2.423 137 S HA 0.353 4.824 4.470 0.002 0.000 0.231 137 S C 2.577 177.158 174.600 -0.031 0.000 1.014 137 S CA 1.904 60.066 58.200 -0.062 0.000 0.965 137 S CB -0.468 62.532 63.200 -0.334 0.000 0.785 137 S HN 2.606 nan 8.310 nan 0.000 0.495 138 G N 1.236 110.011 108.800 -0.041 0.000 2.552 138 G HA2 -0.373 3.588 3.960 0.002 0.000 0.265 138 G HA3 -0.373 3.588 3.960 0.002 0.000 0.265 138 G C 0.952 175.839 174.900 -0.021 0.000 1.234 138 G CA 1.311 46.398 45.100 -0.021 0.000 0.944 138 G HN 1.426 nan 8.290 nan 0.000 0.568 139 S N -0.056 115.636 115.700 -0.013 0.000 2.382 139 S HA -0.127 4.345 4.470 0.002 0.000 0.228 139 S C 2.217 176.813 174.600 -0.006 0.000 1.027 139 S CA 1.857 60.044 58.200 -0.022 0.000 0.991 139 S CB -0.264 62.913 63.200 -0.037 0.000 0.823 139 S HN 0.900 nan 8.310 nan 0.000 0.469 140 R N 1.211 121.734 120.500 0.039 0.000 2.091 140 R HA -0.052 4.289 4.340 0.002 0.000 0.238 140 R C 2.511 178.984 176.300 0.289 0.000 1.136 140 R CA 1.545 57.741 56.100 0.161 0.000 0.959 140 R CB -1.114 29.340 30.300 0.255 0.000 0.856 140 R HN 0.572 nan 8.270 nan 0.000 0.437 141 G N 0.141 108.964 108.800 0.039 0.000 2.422 141 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 141 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 141 G C 1.255 176.143 174.900 -0.020 0.000 1.146 141 G CA 0.220 45.156 45.100 -0.273 0.000 0.769 141 G HN 0.290 nan 8.290 nan 0.000 0.547 142 Q N 0.149 119.950 119.800 0.002 0.000 2.167 142 Q HA -0.009 4.332 4.340 0.002 0.000 0.202 142 Q C 2.344 178.379 176.000 0.059 0.000 0.970 142 Q CA 1.123 56.937 55.803 0.017 0.000 0.855 142 Q CB -0.228 28.505 28.738 -0.010 0.000 0.911 142 Q HN 0.578 nan 8.270 nan 0.000 0.438 143 K N -0.087 120.362 120.400 0.081 0.000 2.103 143 K HA -0.101 4.220 4.320 0.002 0.000 0.204 143 K C 1.916 178.689 176.600 0.288 0.000 1.052 143 K CA 0.621 56.943 56.287 0.058 0.000 0.945 143 K CB -0.133 32.239 32.500 -0.213 0.000 0.722 143 K HN 0.093 nan 8.250 nan 0.000 0.443 144 F N 0.739 120.903 119.950 0.357 0.000 2.113 144 F HA -0.223 4.305 4.527 0.002 0.000 0.297 144 F C 2.037 177.940 175.800 0.171 0.000 1.103 144 F CA 1.329 59.562 58.000 0.388 0.000 1.248 144 F CB -0.364 38.901 39.000 0.442 0.000 0.999 144 F HN 0.043 nan 8.300 nan 0.000 0.475 145 c N 0.673 119.328 118.600 0.092 0.000 2.422 145 c HA -0.071 4.500 4.570 0.002 0.000 0.279 145 c C 3.146 177.183 174.090 -0.089 0.000 1.305 145 c CA 1.068 57.359 56.329 -0.063 0.000 1.757 145 c CB -1.792 40.732 42.510 0.024 0.000 1.962 145 c HN 0.658 nan 8.230 nan 0.000 0.499 146 A N -0.053 122.754 122.820 -0.021 0.000 1.902 146 A HA -0.134 4.187 4.320 0.002 0.000 0.217 146 A C 2.010 179.588 177.584 -0.010 0.000 1.181 146 A CA 1.497 53.529 52.037 -0.008 0.000 0.623 146 A CB -0.595 18.412 19.000 0.012 0.000 0.818 146 A HN 0.489 nan 8.150 nan 0.000 0.443 147 L N 0.587 121.802 121.223 -0.014 0.000 2.093 147 L HA -0.122 4.219 4.340 0.002 0.000 0.208 147 L C 2.769 179.635 176.870 -0.007 0.000 1.085 147 L CA 2.699 57.559 54.840 0.033 0.000 0.755 147 L CB -0.848 41.264 42.059 0.088 0.000 0.904 147 L HN 0.600 nan 8.230 nan 0.000 0.435 148 T N -4.353 110.052 114.554 -0.247 0.000 2.881 148 T HA -0.207 4.144 4.350 0.002 0.000 0.270 148 T C 1.762 176.450 174.700 -0.019 0.000 1.068 148 T CA 1.602 63.575 62.100 -0.211 0.000 1.131 148 T CB -1.263 67.393 68.868 -0.353 0.000 0.871 148 T HN 0.555 nan 8.240 nan 0.000 0.479 149 T N -0.578 113.968 114.554 -0.013 0.000 3.072 149 T HA 0.046 4.397 4.350 0.002 0.000 0.266 149 T C 1.808 176.542 174.700 0.056 0.000 1.127 149 T CA 0.552 62.666 62.100 0.023 0.000 1.107 149 T CB -0.448 68.428 68.868 0.013 0.000 0.910 149 T HN 0.541 nan 8.240 nan 0.000 0.513 150 Q N -0.466 119.394 119.800 0.101 0.000 2.425 150 Q HA 0.178 4.519 4.340 0.002 0.000 0.204 150 Q C -0.257 175.684 176.000 -0.098 0.000 0.933 150 Q CA 0.366 56.185 55.803 0.027 0.000 0.939 150 Q CB 0.123 28.887 28.738 0.043 0.000 1.044 150 Q HN 0.712 nan 8.270 nan 0.000 0.513 151 Y N 0.379 120.666 120.300 -0.020 0.000 2.602 151 Y HA 0.153 4.704 4.550 0.002 0.000 0.373 151 Y C 1.090 176.998 175.900 0.014 0.000 0.960 151 Y CA -0.637 57.461 58.100 -0.003 0.000 1.281 151 Y CB 0.656 39.107 38.460 -0.015 0.000 1.308 151 Y HN -0.016 nan 8.280 nan 0.000 0.595 152 Q N 0.485 120.343 119.800 0.096 0.000 2.096 152 Q HA -0.137 4.204 4.340 0.002 0.000 0.204 152 Q C 2.272 178.353 176.000 0.136 0.000 0.982 152 Q CA 1.604 57.483 55.803 0.127 0.000 0.850 152 Q CB -0.456 28.341 28.738 0.099 0.000 0.901 152 Q HN 0.835 nan 8.270 nan 0.000 0.422 153 G N 0.345 109.204 108.800 0.099 0.000 2.418 153 G HA2 -0.199 3.762 3.960 0.002 0.000 0.217 153 G HA3 -0.199 3.762 3.960 0.002 0.000 0.217 153 G C 1.585 176.560 174.900 0.125 0.000 1.158 153 G CA 0.628 45.786 45.100 0.096 0.000 0.771 153 G HN 0.334 nan 8.290 nan 0.000 0.545 154 I N 1.493 122.160 120.570 0.163 0.000 2.286 154 I HA -0.149 4.022 4.170 0.002 0.000 0.245 154 I C 3.167 179.368 176.117 0.141 0.000 1.104 154 I CA 1.449 62.852 61.300 0.173 0.000 1.397 154 I CB -0.105 38.036 38.000 0.235 0.000 1.072 154 I HN 0.340 nan 8.210 nan 0.000 0.417 155 S N 0.095 115.871 115.700 0.127 0.000 2.402 155 S HA -0.184 4.287 4.470 0.002 0.000 0.229 155 S C 1.668 176.358 174.600 0.150 0.000 1.021 155 S CA 1.203 59.443 58.200 0.066 0.000 0.974 155 S CB -0.411 62.737 63.200 -0.087 0.000 0.800 155 S HN 0.320 nan 8.310 nan 0.000 0.484 156 D N 1.988 122.522 120.400 0.223 0.000 2.123 156 D HA -0.031 4.610 4.640 0.002 0.000 0.196 156 D C 1.847 178.225 176.300 0.129 0.000 0.992 156 D CA 1.283 55.402 54.000 0.198 0.000 0.833 156 D CB -0.466 40.416 40.800 0.137 0.000 0.954 156 D HN 0.485 nan 8.370 nan 0.000 0.455 157 I N 0.430 121.065 120.570 0.108 0.000 2.226 157 I HA -0.237 3.935 4.170 0.002 0.000 0.245 157 I C 2.341 178.509 176.117 0.084 0.000 1.100 157 I CA 0.756 62.106 61.300 0.084 0.000 1.374 157 I CB -0.113 37.935 38.000 0.080 0.000 1.057 157 I HN -0.018 nan 8.210 nan 0.000 0.413 158 I N 0.375 120.999 120.570 0.090 0.000 2.252 158 I HA -0.257 3.914 4.170 0.002 0.000 0.245 158 I C 2.608 178.778 176.117 0.089 0.000 1.102 158 I CA 1.198 62.544 61.300 0.075 0.000 1.385 158 I CB -0.232 37.806 38.000 0.064 0.000 1.064 158 I HN 0.205 nan 8.210 nan 0.000 0.414 159 E N 1.434 121.705 120.200 0.118 0.000 2.077 159 E HA -0.259 4.092 4.350 0.002 0.000 0.193 159 E C 2.236 178.901 176.600 0.108 0.000 0.989 159 E CA 1.445 57.925 56.400 0.134 0.000 0.800 159 E CB -0.189 29.642 29.700 0.220 0.000 0.746 159 E HN 0.226 nan 8.360 nan 0.000 0.452 160 R N -0.180 120.378 120.500 0.097 0.000 2.075 160 R HA -0.061 4.280 4.340 0.002 0.000 0.232 160 R C 2.460 178.813 176.300 0.089 0.000 1.126 160 R CA 1.358 57.505 56.100 0.080 0.000 0.963 160 R CB -0.347 29.990 30.300 0.062 0.000 0.858 160 R HN 0.287 nan 8.270 nan 0.000 0.435 161 L N 0.636 121.915 121.223 0.094 0.000 2.042 161 L HA -0.230 4.112 4.340 0.002 0.000 0.210 161 L C 2.462 179.410 176.870 0.129 0.000 1.076 161 L CA 1.316 56.226 54.840 0.117 0.000 0.749 161 L CB -0.357 41.773 42.059 0.118 0.000 0.893 161 L HN 0.316 nan 8.230 nan 0.000 0.432 162 L N -0.881 120.408 121.223 0.110 0.000 2.044 162 L HA -0.163 4.178 4.340 0.002 0.000 0.205 162 L C 2.663 179.600 176.870 0.110 0.000 1.075 162 L CA 1.763 56.668 54.840 0.107 0.000 0.747 162 L CB -0.375 41.739 42.059 0.092 0.000 0.903 162 L HN 0.386 nan 8.230 nan 0.000 0.435 163 S N -1.739 114.022 115.700 0.103 0.000 2.502 163 S HA 0.105 4.576 4.470 0.002 0.000 0.215 163 S C 1.552 176.208 174.600 0.093 0.000 1.009 163 S CA 0.547 58.804 58.200 0.095 0.000 0.908 163 S CB 0.447 63.698 63.200 0.085 0.000 0.801 163 S HN 0.390 nan 8.310 nan 0.000 0.505 164 E N 1.363 121.622 120.200 0.098 0.000 2.288 164 E HA 0.190 4.541 4.350 0.002 0.000 0.200 164 E C 1.896 178.575 176.600 0.132 0.000 0.880 164 E CA 0.904 57.361 56.400 0.095 0.000 0.971 164 E CB -1.326 28.415 29.700 0.068 0.000 0.954 164 E HN 0.545 nan 8.360 nan 0.000 0.489 165 T N 0.167 114.814 114.554 0.154 0.000 2.698 165 T HA -0.135 4.216 4.350 0.002 0.000 0.260 165 T C 2.156 177.050 174.700 0.323 0.000 1.044 165 T CA 1.355 63.600 62.100 0.242 0.000 1.149 165 T CB -0.838 68.163 68.868 0.221 0.000 0.864 165 T HN 0.580 nan 8.240 nan 0.000 0.419 166 c N 2.611 121.363 118.600 0.252 0.000 2.398 166 c HA -0.059 4.512 4.570 0.002 0.000 0.276 166 c C -0.365 173.853 174.090 0.214 0.000 1.222 166 c CA 1.001 57.483 56.329 0.256 0.000 1.746 166 c CB -1.365 41.282 42.510 0.230 0.000 2.039 166 c HN 0.403 nan 8.230 nan 0.000 0.470 167 P HA -0.109 nan 4.420 nan 0.000 0.216 167 P C 1.647 179.021 177.300 0.123 0.000 1.150 167 P CA 1.619 64.791 63.100 0.121 0.000 0.837 167 P CB -0.293 31.471 31.700 0.107 0.000 0.786 168 R N -1.672 118.945 120.500 0.195 0.000 2.081 168 R HA -0.171 4.170 4.340 0.002 0.000 0.235 168 R C 2.485 178.925 176.300 0.235 0.000 1.131 168 R CA 1.531 57.780 56.100 0.249 0.000 0.960 168 R CB -1.119 29.395 30.300 0.357 0.000 0.856 168 R HN 0.285 nan 8.270 nan 0.000 0.436 169 Y N 1.261 121.598 120.300 0.062 0.000 2.200 169 Y HA -0.220 4.332 4.550 0.002 0.000 0.290 169 Y C 2.161 177.887 175.900 -0.290 0.000 1.137 169 Y CA 1.221 59.063 58.100 -0.430 0.000 1.163 169 Y CB -0.148 37.883 38.460 -0.715 0.000 0.988 169 Y HN -0.013 nan 8.280 nan 0.000 0.518 170 L N 0.396 121.478 121.223 -0.236 0.000 1.994 170 L HA -0.218 4.123 4.340 0.002 0.000 0.208 170 L C 2.128 178.852 176.870 -0.243 0.000 1.071 170 L CA 1.859 56.559 54.840 -0.233 0.000 0.745 170 L CB -0.972 41.071 42.059 -0.027 0.000 0.892 170 L HN 0.355 nan 8.230 nan 0.000 0.431 171 L N -0.684 120.454 121.223 -0.141 0.000 2.012 171 L HA -0.152 4.189 4.340 0.002 0.000 0.210 171 L C 2.562 179.344 176.870 -0.147 0.000 1.073 171 L CA 1.412 56.182 54.840 -0.116 0.000 0.748 171 L CB -1.546 40.487 42.059 -0.044 0.000 0.891 171 L HN 0.496 nan 8.230 nan 0.000 0.431 172 G N -0.770 107.936 108.800 -0.156 0.000 2.440 172 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 172 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 172 G C 1.637 176.390 174.900 -0.244 0.000 1.154 172 G CA 0.976 45.988 45.100 -0.147 0.000 0.767 172 G HN 0.225 nan 8.290 nan 0.000 0.552 173 V N 0.466 120.104 119.914 -0.460 0.000 2.719 173 V HA 0.108 4.229 4.120 0.002 0.000 0.252 173 V C 2.782 178.726 176.094 -0.250 0.000 1.065 173 V CA 0.922 62.988 62.300 -0.391 0.000 1.086 173 V CB -0.119 31.290 31.823 -0.690 0.000 0.700 173 V HN 0.394 nan 8.190 nan 0.000 0.467 174 L N 0.057 121.133 121.223 -0.245 0.000 2.093 174 L HA -0.153 4.188 4.340 0.002 0.000 0.208 174 L C 2.309 179.044 176.870 -0.224 0.000 1.085 174 L CA 2.229 56.943 54.840 -0.211 0.000 0.755 174 L CB -0.630 41.318 42.059 -0.184 0.000 0.904 174 L HN 0.454 nan 8.230 nan 0.000 0.435 175 D N 0.126 120.415 120.400 -0.186 0.000 2.084 175 D HA -0.172 4.470 4.640 0.002 0.000 0.196 175 D C 2.188 178.373 176.300 -0.192 0.000 0.985 175 D CA 1.369 55.275 54.000 -0.156 0.000 0.826 175 D CB 0.127 40.865 40.800 -0.103 0.000 0.978 175 D HN 0.204 nan 8.370 nan 0.000 0.456 176 A N -0.057 122.655 122.820 -0.180 0.000 1.908 176 A HA 0.003 4.324 4.320 0.002 0.000 0.218 176 A C 2.234 179.556 177.584 -0.436 0.000 1.181 176 A CA 1.857 53.801 52.037 -0.155 0.000 0.627 176 A CB -1.145 17.857 19.000 0.002 0.000 0.818 176 A HN 0.379 nan 8.150 nan 0.000 0.445 177 G N -1.387 106.907 108.800 -0.842 0.000 3.233 177 G HA2 0.135 4.096 3.960 0.002 0.000 0.227 177 G HA3 0.135 4.096 3.960 0.002 0.000 0.227 177 G C 1.156 175.525 174.900 -0.885 0.000 1.175 177 G CA 0.410 44.406 45.100 -1.841 0.000 0.781 177 G HN 0.526 nan 8.290 nan 0.000 0.542 178 K N 0.617 120.731 120.400 -0.477 0.000 2.071 178 K HA -0.270 4.051 4.320 0.002 0.000 0.217 178 K C 2.761 179.247 176.600 -0.190 0.000 1.054 178 K CA 1.742 57.879 56.287 -0.250 0.000 0.937 178 K CB -0.150 32.253 32.500 -0.162 0.000 0.719 178 K HN 0.312 nan 8.250 nan 0.000 0.454 179 A N 0.769 123.464 122.820 -0.209 0.000 2.015 179 A HA -0.175 4.146 4.320 0.002 0.000 0.219 179 A C 1.780 179.327 177.584 -0.061 0.000 1.163 179 A CA 1.455 53.431 52.037 -0.101 0.000 0.646 179 A CB -0.202 18.753 19.000 -0.075 0.000 0.806 179 A HN 0.352 nan 8.150 nan 0.000 0.448 180 E N -0.484 119.657 120.200 -0.099 0.000 2.102 180 E HA 0.066 4.417 4.350 0.002 0.000 0.190 180 E C 1.758 178.377 176.600 0.032 0.000 0.971 180 E CA 0.471 56.880 56.400 0.016 0.000 0.821 180 E CB -0.116 29.702 29.700 0.196 0.000 0.777 180 E HN 0.586 nan 8.360 nan 0.000 0.460 181 L N 0.631 121.863 121.223 0.015 0.000 2.291 181 L HA -0.122 4.219 4.340 0.002 0.000 0.214 181 L C 1.657 178.688 176.870 0.270 0.000 1.120 181 L CA 1.009 55.940 54.840 0.150 0.000 0.799 181 L CB -0.022 42.046 42.059 0.015 0.000 0.925 181 L HN 0.048 nan 8.230 nan 0.000 0.446 182 Q N -0.104 119.789 119.800 0.155 0.000 2.155 182 Q HA 0.122 4.463 4.340 0.002 0.000 0.220 182 Q C 0.201 176.318 176.000 0.196 0.000 0.819 182 Q CA -0.302 55.605 55.803 0.174 0.000 1.032 182 Q CB 0.618 29.396 28.738 0.066 0.000 1.151 182 Q HN 0.391 nan 8.270 nan 0.000 0.487 183 R N 0.389 121.020 120.500 0.218 0.000 2.679 183 R HA 0.185 4.526 4.340 0.002 0.000 0.269 183 R C -0.454 176.045 176.300 0.332 0.000 1.076 183 R CA -0.062 56.153 56.100 0.191 0.000 1.160 183 R CB 0.663 31.023 30.300 0.101 0.000 1.054 183 R HN -0.115 nan 8.270 nan 0.000 0.507 184 Q N 1.736 121.694 119.800 0.262 0.000 2.333 184 Q HA 0.355 4.696 4.340 0.002 0.000 0.268 184 Q C -1.195 174.983 176.000 0.297 0.000 1.007 184 Q CA -0.821 55.169 55.803 0.311 0.000 0.810 184 Q CB 2.446 31.311 28.738 0.212 0.000 1.264 184 Q HN 0.472 nan 8.270 nan 0.000 0.452 185 V N 3.079 123.222 119.914 0.382 0.000 2.409 185 V HA 0.318 4.439 4.120 0.002 0.000 0.291 185 V C 0.016 176.257 176.094 0.246 0.000 1.020 185 V CA -0.938 61.530 62.300 0.280 0.000 0.848 185 V CB 1.736 33.715 31.823 0.259 0.000 0.990 185 V HN 0.566 nan 8.190 nan 0.000 0.430 186 K N 6.300 126.807 120.400 0.180 0.000 2.401 186 K HA 0.265 4.586 4.320 0.002 0.000 0.278 186 K C -2.326 174.345 176.600 0.118 0.000 1.018 186 K CA -1.160 55.206 56.287 0.131 0.000 0.981 186 K CB 0.483 33.053 32.500 0.116 0.000 0.933 186 K HN 0.432 nan 8.250 nan 0.000 0.477 187 P HA 0.028 nan 4.420 nan 0.000 0.272 187 P C -0.823 176.572 177.300 0.158 0.000 1.223 187 P CA -0.015 63.185 63.100 0.166 0.000 0.784 187 P CB 0.717 32.463 31.700 0.078 0.000 0.923 188 E N 0.161 120.497 120.200 0.227 0.000 2.242 188 E HA 0.600 4.951 4.350 0.002 0.000 0.275 188 E C -0.558 176.247 176.600 0.343 0.000 1.002 188 E CA -0.785 55.771 56.400 0.261 0.000 0.841 188 E CB 1.293 31.163 29.700 0.283 0.000 1.109 188 E HN 0.502 nan 8.360 nan 0.000 0.394 189 A N 2.799 125.823 122.820 0.339 0.000 2.486 189 A HA 0.708 5.029 4.320 0.002 0.000 0.300 189 A C -1.895 175.948 177.584 0.431 0.000 1.048 189 A CA -0.721 51.468 52.037 0.252 0.000 0.696 189 A CB 0.644 19.666 19.000 0.037 0.000 1.278 189 A HN 0.703 nan 8.150 nan 0.000 0.405 190 W N 0.856 122.206 121.300 0.085 0.000 3.074 190 W HA 0.742 5.403 4.660 0.002 0.000 0.332 190 W C -2.347 174.303 176.519 0.217 0.000 1.253 190 W CA -1.047 56.368 57.345 0.117 0.000 1.180 190 W CB 0.784 30.288 29.460 0.073 0.000 1.445 190 W HN 0.556 nan 8.180 nan 0.000 0.573 191 L N 3.320 124.798 121.223 0.424 0.000 2.334 191 L HA 0.828 5.169 4.340 0.002 0.000 0.273 191 L C 0.251 177.407 176.870 0.477 0.000 1.013 191 L CA -0.919 54.157 54.840 0.393 0.000 0.816 191 L CB 1.830 44.185 42.059 0.494 0.000 1.278 191 L HN 0.702 nan 8.230 nan 0.000 0.431 192 S N -0.059 115.863 115.700 0.370 0.000 2.685 192 S HA 0.559 5.030 4.470 0.002 0.000 0.282 192 S C -0.885 173.760 174.600 0.075 0.000 1.159 192 S CA -0.773 57.630 58.200 0.339 0.000 0.833 192 S CB 1.926 65.378 63.200 0.419 0.000 1.151 192 S HN 0.450 nan 8.310 nan 0.000 0.485 193 S N 0.487 116.262 115.700 0.126 0.000 2.520 193 S HA 0.647 5.118 4.470 0.002 0.000 0.324 193 S C 0.522 175.149 174.600 0.045 0.000 1.069 193 S CA -0.236 57.965 58.200 0.003 0.000 1.121 193 S CB -0.345 62.972 63.200 0.195 0.000 0.971 193 S HN 1.152 nan 8.310 nan 0.000 0.463 194 G N 4.655 113.443 108.800 -0.019 0.000 2.683 194 G HA2 0.433 4.394 3.960 0.002 0.000 0.260 194 G HA3 0.433 4.394 3.960 0.002 0.000 0.260 194 G C -2.696 172.213 174.900 0.014 0.000 1.238 194 G CA -1.196 43.910 45.100 0.010 0.000 0.934 194 G HN 0.563 nan 8.290 nan 0.000 0.534 195 P HA 0.161 nan 4.420 nan 0.000 0.265 195 P C 0.142 177.442 177.300 0.000 0.000 1.193 195 P CA 0.062 63.173 63.100 0.019 0.000 0.765 195 P CB 0.466 32.178 31.700 0.020 0.000 0.823 196 T N 5.683 120.239 114.554 0.004 0.000 2.817 196 T HA 0.099 4.450 4.350 0.002 0.000 0.295 196 T C -1.109 173.582 174.700 -0.014 0.000 0.958 196 T CA -0.321 61.775 62.100 -0.006 0.000 1.157 196 T CB 0.053 68.925 68.868 0.006 0.000 0.898 196 T HN 0.384 nan 8.240 nan 0.000 0.536 197 P HA 0.207 nan 4.420 nan 0.000 0.218 197 P C 0.643 177.929 177.300 -0.023 0.000 1.152 197 P CA 0.449 63.531 63.100 -0.031 0.000 0.826 197 P CB 0.276 31.946 31.700 -0.049 0.000 0.790 198 G N -1.936 106.851 108.800 -0.022 0.000 2.430 198 G HA2 0.414 4.375 3.960 0.002 0.000 0.300 198 G HA3 0.414 4.375 3.960 0.002 0.000 0.300 198 G C -3.150 171.743 174.900 -0.013 0.000 1.330 198 G CA -0.846 44.245 45.100 -0.016 0.000 0.813 198 G HN -0.264 nan 8.290 nan 0.000 0.487 202 L N 1.772 122.953 121.223 -0.071 0.000 2.341 202 L HA 0.855 5.196 4.340 0.002 0.000 0.267 202 L C -0.725 176.041 176.870 -0.173 0.000 1.009 202 L CA -1.021 53.762 54.840 -0.094 0.000 0.819 202 L CB 1.759 43.775 42.059 -0.071 0.000 1.323 202 L HN 0.560 nan 8.230 nan 0.000 0.425 203 L N 2.841 123.956 121.223 -0.180 0.000 2.301 203 L HA 0.682 5.023 4.340 0.002 0.000 0.278 203 L C -0.432 176.241 176.870 -0.327 0.000 1.022 203 L CA -0.250 54.455 54.840 -0.226 0.000 0.854 203 L CB 0.880 42.857 42.059 -0.137 0.000 1.226 203 L HN 0.631 nan 8.230 nan 0.000 0.429 204 L N 5.795 126.707 121.223 -0.517 0.000 2.290 204 L HA 0.506 4.848 4.340 0.002 0.000 0.284 204 L C -0.564 176.109 176.870 -0.328 0.000 1.078 204 L CA -0.752 53.680 54.840 -0.679 0.000 0.815 204 L CB 1.265 42.585 42.059 -1.232 0.000 1.162 204 L HN 0.259 nan 8.230 nan 0.000 0.435 205 V N 2.568 122.402 119.914 -0.134 0.000 2.409 205 V HA 0.213 4.334 4.120 0.002 0.000 0.291 205 V C -0.236 175.858 176.094 0.000 0.000 1.020 205 V CA -0.605 61.649 62.300 -0.077 0.000 0.848 205 V CB 1.977 33.679 31.823 -0.201 0.000 0.990 205 V HN 0.913 nan 8.190 nan 0.000 0.430 206 c N 6.697 125.277 118.600 -0.034 0.000 2.251 206 c HA 0.496 5.067 4.570 0.002 0.000 0.323 206 c C 0.253 174.055 174.090 -0.479 0.000 1.241 206 c CA -0.444 55.749 56.329 -0.226 0.000 1.601 206 c CB -1.027 41.214 42.510 -0.448 0.000 2.251 206 c HN 0.916 nan 8.230 nan 0.000 0.488 207 H N 4.623 123.285 119.070 -0.680 0.000 2.604 207 H HA 0.410 4.967 4.556 0.002 0.000 0.306 207 H C -0.472 174.324 175.328 -0.888 0.000 1.075 207 H CA -0.294 55.129 56.048 -1.043 0.000 1.357 207 H CB 1.318 29.901 29.762 -1.964 0.000 1.426 207 H HN 0.471 nan 8.280 nan 0.000 0.470 208 V N 3.054 122.632 119.914 -0.561 0.000 2.378 208 V HA 0.226 4.347 4.120 0.002 0.000 0.288 208 V C 0.132 176.212 176.094 -0.024 0.000 1.016 208 V CA -0.458 61.703 62.300 -0.231 0.000 0.840 208 V CB 1.527 33.210 31.823 -0.235 0.000 0.994 208 V HN 0.701 nan 8.190 nan 0.000 0.431 209 S N 2.856 118.696 115.700 0.234 0.000 2.547 209 S HA 0.727 5.199 4.470 0.002 0.000 0.281 209 S C 0.500 175.304 174.600 0.340 0.000 1.118 209 S CA 0.471 58.889 58.200 0.364 0.000 0.947 209 S CB 1.577 65.137 63.200 0.599 0.000 1.053 209 S HN 1.846 nan 8.310 nan 0.000 0.482 210 G N 2.749 111.646 108.800 0.161 0.000 2.134 210 G HA2 -0.171 3.790 3.960 0.002 0.000 0.209 210 G HA3 -0.171 3.790 3.960 0.002 0.000 0.209 210 G C -0.210 174.763 174.900 0.122 0.000 0.993 210 G CA 0.207 45.370 45.100 0.105 0.000 0.669 210 G HN 1.120 nan 8.290 nan 0.000 0.519 211 F N -0.508 119.514 119.950 0.120 0.000 2.379 211 F HA 0.842 5.370 4.527 0.002 0.000 0.332 211 F C -0.148 175.834 175.800 0.304 0.000 1.096 211 F CA -2.473 55.536 58.000 0.016 0.000 1.105 211 F CB 0.880 39.665 39.000 -0.357 0.000 1.189 211 F HN 0.165 nan 8.300 nan 0.000 0.515 212 Y N 3.482 124.004 120.300 0.370 0.000 2.479 212 Y HA 0.551 5.102 4.550 0.002 0.000 0.338 212 Y C -2.961 173.260 175.900 0.534 0.000 1.055 212 Y CA -2.731 55.657 58.100 0.480 0.000 1.023 212 Y CB 2.402 41.062 38.460 0.333 0.000 1.287 212 Y HN 0.446 nan 8.280 nan 0.000 0.447 213 P HA 0.229 nan 4.420 nan 0.000 0.289 213 P C 0.030 177.345 177.300 0.025 0.000 1.299 213 P CA -0.198 62.496 63.100 -0.676 0.000 0.766 213 P CB 1.120 32.482 31.700 -0.564 0.000 1.226 214 K N -0.411 119.836 120.400 -0.255 0.000 2.062 214 K HA 0.041 4.362 4.320 0.002 0.000 0.205 214 K C -1.299 175.256 176.600 -0.075 0.000 1.051 214 K CA 0.673 56.736 56.287 -0.372 0.000 0.941 214 K CB -1.579 30.314 32.500 -1.013 0.000 0.719 214 K HN 0.433 nan 8.250 nan 0.000 0.440 215 P HA -0.042 nan 4.420 nan 0.000 0.265 215 P C -1.239 176.038 177.300 -0.039 0.000 1.193 215 P CA 0.259 63.299 63.100 -0.100 0.000 0.765 215 P CB 1.248 32.872 31.700 -0.126 0.000 0.823 216 V N 2.265 122.124 119.914 -0.091 0.000 3.000 216 V HA 0.776 4.897 4.120 0.002 0.000 0.300 216 V C -1.015 174.976 176.094 -0.171 0.000 1.251 216 V CA -0.545 61.661 62.300 -0.156 0.000 0.972 216 V CB 2.350 33.875 31.823 -0.497 0.000 1.065 216 V HN 0.565 nan 8.190 nan 0.000 0.431 217 R N 3.850 124.251 120.500 -0.166 0.000 2.409 217 R HA 0.881 5.222 4.340 0.002 0.000 0.313 217 R C -1.649 174.544 176.300 -0.179 0.000 0.953 217 R CA -0.180 55.831 56.100 -0.148 0.000 0.849 217 R CB 1.574 31.806 30.300 -0.112 0.000 1.171 217 R HN 1.024 nan 8.270 nan 0.000 0.458 218 V N 2.696 122.498 119.914 -0.188 0.000 2.638 218 V HA 0.858 4.979 4.120 0.002 0.000 0.306 218 V C -0.780 175.188 176.094 -0.210 0.000 1.052 218 V CA -0.837 61.323 62.300 -0.233 0.000 0.885 218 V CB 1.765 33.422 31.823 -0.276 0.000 0.999 218 V HN 1.008 nan 8.190 nan 0.000 0.424 219 M N 4.556 123.998 119.600 -0.264 0.000 2.414 219 M HA 0.541 5.022 4.480 0.002 0.000 0.287 219 M C -2.391 173.755 176.300 -0.258 0.000 1.181 219 M CA -0.305 54.885 55.300 -0.183 0.000 0.933 219 M CB 1.959 34.495 32.600 -0.105 0.000 1.732 219 M HN 0.567 nan 8.290 nan 0.000 0.486 220 W N 5.921 127.164 121.300 -0.095 0.000 2.287 220 W HA 0.625 5.286 4.660 0.002 0.000 0.313 220 W C -0.477 176.002 176.519 -0.067 0.000 1.267 220 W CA -0.341 56.951 57.345 -0.089 0.000 1.201 220 W CB 0.986 30.391 29.460 -0.092 0.000 1.196 220 W HN 0.385 nan 8.180 nan 0.000 0.536 221 M N 3.307 123.018 119.600 0.185 0.000 2.644 221 M HA 0.483 4.964 4.480 0.002 0.000 0.304 221 M C -0.703 175.680 176.300 0.138 0.000 1.215 221 M CA -1.180 54.181 55.300 0.102 0.000 0.871 221 M CB 2.352 34.961 32.600 0.014 0.000 1.740 221 M HN 0.396 nan 8.290 nan 0.000 0.464 222 R N 0.070 120.633 120.500 0.105 0.000 2.451 222 R HA 0.545 4.886 4.340 0.002 0.000 0.307 222 R C 0.482 176.838 176.300 0.093 0.000 0.965 222 R CA 0.692 56.861 56.100 0.114 0.000 0.865 222 R CB 1.262 31.622 30.300 0.100 0.000 1.174 222 R HN 0.980 nan 8.270 nan 0.000 0.455 223 G N 2.472 111.340 108.800 0.114 0.000 2.596 223 G HA2 -0.496 3.465 3.960 0.002 0.000 0.304 223 G HA3 -0.496 3.465 3.960 0.002 0.000 0.304 223 G C 0.416 175.355 174.900 0.065 0.000 1.189 223 G CA 0.679 45.836 45.100 0.095 0.000 0.986 223 G HN 0.676 nan 8.290 nan 0.000 0.548 224 E N -0.043 120.185 120.200 0.046 0.000 2.538 224 E HA 0.628 4.979 4.350 0.002 0.000 0.207 224 E C 1.340 177.954 176.600 0.022 0.000 1.002 224 E CA 1.738 58.154 56.400 0.028 0.000 0.952 224 E CB -0.258 29.455 29.700 0.023 0.000 1.031 224 E HN 1.935 nan 8.360 nan 0.000 0.476 225 Q N 1.226 121.045 119.800 0.031 0.000 2.337 225 Q HA 0.421 4.762 4.340 0.002 0.000 0.255 225 Q C -0.114 175.906 176.000 0.032 0.000 0.997 225 Q CA -0.454 55.366 55.803 0.028 0.000 0.925 225 Q CB -0.638 28.118 28.738 0.030 0.000 1.212 225 Q HN 0.689 nan 8.270 nan 0.000 0.436 226 E N 2.436 122.650 120.200 0.022 0.000 2.376 226 E HA 0.058 4.409 4.350 0.002 0.000 0.266 226 E C -0.396 176.227 176.600 0.038 0.000 1.009 226 E CA -0.319 56.098 56.400 0.028 0.000 0.902 226 E CB 0.670 30.376 29.700 0.010 0.000 0.972 226 E HN 0.588 nan 8.360 nan 0.000 0.439 227 Q N 3.951 123.790 119.800 0.065 0.000 2.288 227 Q HA 0.079 4.420 4.340 0.002 0.000 0.258 227 Q C -1.537 174.481 176.000 0.030 0.000 0.957 227 Q CA -1.859 53.975 55.803 0.052 0.000 0.919 227 Q CB 0.805 29.584 28.738 0.069 0.000 1.185 227 Q HN 0.422 nan 8.270 nan 0.000 0.408 228 P HA -0.086 nan 4.420 nan 0.000 0.223 228 P C 1.014 178.308 177.300 -0.011 0.000 1.151 228 P CA 0.882 63.981 63.100 -0.001 0.000 0.787 228 P CB 0.239 31.935 31.700 -0.007 0.000 0.788 229 G N -0.016 108.769 108.800 -0.025 0.000 2.509 229 G HA2 -0.122 3.840 3.960 0.002 0.000 0.218 229 G HA3 -0.122 3.840 3.960 0.002 0.000 0.218 229 G C 0.517 175.394 174.900 -0.039 0.000 1.124 229 G CA 0.261 45.333 45.100 -0.048 0.000 0.776 229 G HN 0.210 nan 8.290 nan 0.000 0.547 230 T N 1.051 115.607 114.554 0.004 0.000 2.709 230 T HA 0.047 4.398 4.350 0.002 0.000 0.269 230 T C 0.244 174.960 174.700 0.027 0.000 1.008 230 T CA 0.601 62.738 62.100 0.062 0.000 1.194 230 T CB 0.491 69.425 68.868 0.110 0.000 0.986 230 T HN 0.428 nan 8.240 nan 0.000 0.508 231 Q N 3.497 123.310 119.800 0.022 0.000 2.368 231 Q HA 0.123 4.464 4.340 0.002 0.000 0.256 231 Q C -0.476 175.527 176.000 0.006 0.000 0.980 231 Q CA -0.920 54.883 55.803 0.001 0.000 0.887 231 Q CB 0.581 29.307 28.738 -0.021 0.000 1.221 231 Q HN 0.490 nan 8.270 nan 0.000 0.458 232 Q N 2.703 122.499 119.800 -0.006 0.000 2.307 232 Q HA 0.244 4.585 4.340 0.002 0.000 0.259 232 Q C 0.155 176.147 176.000 -0.012 0.000 0.998 232 Q CA -0.033 55.760 55.803 -0.018 0.000 0.923 232 Q CB 1.300 30.023 28.738 -0.026 0.000 1.196 232 Q HN 0.765 nan 8.270 nan 0.000 0.416 233 G N 2.787 111.580 108.800 -0.012 0.000 2.636 233 G HA2 0.081 4.042 3.960 0.002 0.000 0.246 233 G HA3 0.081 4.042 3.960 0.002 0.000 0.246 233 G C -0.197 174.718 174.900 0.025 0.000 1.216 233 G CA -0.506 44.601 45.100 0.012 0.000 0.854 233 G HN 0.470 nan 8.290 nan 0.000 0.572 234 D N -0.209 120.218 120.400 0.045 0.000 2.382 234 D HA 0.104 4.745 4.640 0.002 0.000 0.245 234 D C 0.452 176.813 176.300 0.103 0.000 1.120 234 D CA -0.050 53.982 54.000 0.054 0.000 0.890 234 D CB 1.616 42.446 40.800 0.050 0.000 1.201 234 D HN 0.003 nan 8.370 nan 0.000 0.433 235 L N 2.021 123.301 121.223 0.096 0.000 2.513 235 L HA 0.025 4.366 4.340 0.002 0.000 0.272 235 L C 0.524 177.550 176.870 0.258 0.000 1.187 235 L CA 0.873 55.816 54.840 0.171 0.000 0.895 235 L CB -0.020 42.056 42.059 0.030 0.000 1.147 235 L HN 0.156 nan 8.230 nan 0.000 0.483 236 M N 6.126 125.948 119.600 0.369 0.000 2.528 236 M HA 0.484 4.965 4.480 0.002 0.000 0.321 236 M C -2.416 174.107 176.300 0.372 0.000 1.153 236 M CA -1.826 53.672 55.300 0.331 0.000 0.951 236 M CB 2.267 35.017 32.600 0.250 0.000 1.705 236 M HN 0.255 nan 8.290 nan 0.000 0.451 237 P HA 0.199 nan 4.420 nan 0.000 0.279 237 P C -1.327 175.939 177.300 -0.055 0.000 1.239 237 P CA -0.306 62.781 63.100 -0.022 0.000 0.789 237 P CB 0.679 32.388 31.700 0.015 0.000 0.933 238 N N 0.967 119.566 118.700 -0.170 0.000 2.413 238 N HA 0.300 5.041 4.740 0.002 0.000 0.266 238 N C 1.057 176.510 175.510 -0.095 0.000 1.238 238 N CA -0.495 52.499 53.050 -0.093 0.000 0.972 238 N CB 0.538 38.981 38.487 -0.073 0.000 1.210 238 N HN 0.392 nan 8.380 nan 0.000 0.547 239 A N -0.315 122.477 122.820 -0.046 0.000 2.275 239 A HA -0.007 4.315 4.320 0.002 0.000 0.212 239 A C 0.274 177.848 177.584 -0.017 0.000 1.201 239 A CA 0.329 52.353 52.037 -0.020 0.000 0.843 239 A CB -0.193 18.795 19.000 -0.019 0.000 0.873 239 A HN 0.646 nan 8.150 nan 0.000 0.492 240 D N -3.629 116.753 120.400 -0.030 0.000 2.772 240 D HA 0.115 4.756 4.640 0.002 0.000 0.272 240 D C -0.518 175.814 176.300 0.053 0.000 1.314 240 D CA -0.857 53.120 54.000 -0.038 0.000 0.835 240 D CB -0.690 40.080 40.800 -0.050 0.000 1.080 240 D HN 0.191 nan 8.370 nan 0.000 0.482 241 W N 0.949 122.090 121.300 -0.266 0.000 4.706 241 W HA -0.219 4.442 4.660 0.002 0.000 0.366 241 W C 0.051 176.338 176.519 -0.387 0.000 1.382 241 W CA 0.661 57.805 57.345 -0.334 0.000 0.832 241 W CB -2.671 26.658 29.460 -0.219 0.000 2.504 241 W HN 0.333 nan 8.180 nan 0.000 1.403 242 T N -3.966 110.370 114.554 -0.362 0.000 2.864 242 T HA 0.823 5.174 4.350 0.002 0.000 0.289 242 T C -0.243 173.990 174.700 -0.779 0.000 1.082 242 T CA -0.902 60.969 62.100 -0.382 0.000 1.009 242 T CB 2.675 71.473 68.868 -0.117 0.000 1.234 242 T HN 0.156 nan 8.240 nan 0.000 0.526 243 W N -0.272 120.710 121.300 -0.530 0.000 2.820 243 W HA 0.604 5.265 4.660 0.002 0.000 0.350 243 W C -1.270 174.996 176.519 -0.422 0.000 1.116 243 W CA -1.046 56.003 57.345 -0.493 0.000 1.146 243 W CB 2.027 31.192 29.460 -0.493 0.000 1.433 243 W HN 0.753 nan 8.180 nan 0.000 0.561 244 Y N 2.207 122.568 120.300 0.102 0.000 2.376 244 Y HA 0.572 5.123 4.550 0.002 0.000 0.340 244 Y C -1.486 174.581 175.900 0.279 0.000 0.965 244 Y CA -0.967 57.254 58.100 0.201 0.000 1.078 244 Y CB 1.410 39.964 38.460 0.157 0.000 1.193 244 Y HN 0.202 nan 8.280 nan 0.000 0.452 245 L N 6.388 127.539 121.223 -0.119 0.000 2.408 245 L HA 0.624 4.965 4.340 0.002 0.000 0.268 245 L C -1.494 175.139 176.870 -0.395 0.000 0.986 245 L CA -0.713 54.074 54.840 -0.088 0.000 0.820 245 L CB 1.942 44.025 42.059 0.040 0.000 1.303 245 L HN 0.689 nan 8.230 nan 0.000 0.411 246 R N 3.684 124.070 120.500 -0.190 0.000 2.295 246 R HA 0.719 5.060 4.340 0.002 0.000 0.324 246 R C -1.447 174.755 176.300 -0.162 0.000 0.968 246 R CA -0.720 55.232 56.100 -0.247 0.000 0.837 246 R CB 1.807 32.046 30.300 -0.102 0.000 1.133 246 R HN 0.483 nan 8.270 nan 0.000 0.450 247 V N 3.201 123.007 119.914 -0.179 0.000 2.407 247 V HA 0.300 4.421 4.120 0.002 0.000 0.291 247 V C 0.138 176.318 176.094 0.143 0.000 1.018 247 V CA -0.692 61.581 62.300 -0.044 0.000 0.842 247 V CB 1.677 33.439 31.823 -0.101 0.000 0.996 247 V HN 0.894 nan 8.190 nan 0.000 0.426 248 T N 3.062 117.675 114.554 0.099 0.000 2.888 248 T HA 0.840 5.191 4.350 0.002 0.000 0.284 248 T C -1.004 173.626 174.700 -0.117 0.000 1.017 248 T CA -0.776 61.334 62.100 0.017 0.000 1.022 248 T CB 2.044 70.867 68.868 -0.075 0.000 1.013 248 T HN 0.384 nan 8.240 nan 0.000 0.465 249 L N 2.591 123.555 121.223 -0.432 0.000 2.409 249 L HA 0.587 4.928 4.340 0.002 0.000 0.272 249 L C -0.996 175.602 176.870 -0.454 0.000 0.980 249 L CA -0.588 53.911 54.840 -0.569 0.000 0.826 249 L CB 1.955 43.320 42.059 -1.156 0.000 1.268 249 L HN 0.856 nan 8.230 nan 0.000 0.407 250 N N 4.442 122.968 118.700 -0.289 0.000 2.422 250 N HA 0.533 5.274 4.740 0.002 0.000 0.266 250 N C -1.657 173.732 175.510 -0.202 0.000 1.007 250 N CA -0.082 52.838 53.050 -0.217 0.000 0.941 250 N CB 1.627 40.030 38.487 -0.141 0.000 1.115 250 N HN 0.516 nan 8.380 nan 0.000 0.492 251 V N 2.256 122.052 119.914 -0.197 0.000 2.971 251 V HA 0.721 4.842 4.120 0.002 0.000 0.309 251 V C -0.701 175.331 176.094 -0.103 0.000 1.130 251 V CA -0.900 61.303 62.300 -0.162 0.000 0.964 251 V CB 1.743 33.434 31.823 -0.220 0.000 1.029 251 V HN 0.819 nan 8.190 nan 0.000 0.427 252 A N 4.458 127.236 122.820 -0.071 0.000 2.515 252 A HA 0.546 4.867 4.320 0.002 0.000 0.263 252 A C 1.559 179.126 177.584 -0.028 0.000 1.096 252 A CA 0.631 52.643 52.037 -0.042 0.000 0.769 252 A CB 0.228 19.210 19.000 -0.030 0.000 1.040 252 A HN 2.033 nan 8.150 nan 0.000 0.505 253 A N 3.576 126.386 122.820 -0.016 0.000 1.927 253 A HA -0.088 4.233 4.320 0.002 0.000 0.220 253 A C 2.247 179.842 177.584 0.020 0.000 1.185 253 A CA 2.474 54.516 52.037 0.009 0.000 0.639 253 A CB -1.080 17.929 19.000 0.015 0.000 0.820 253 A HN 1.366 nan 8.150 nan 0.000 0.451 254 G N -1.608 107.196 108.800 0.007 0.000 2.448 254 G HA2 0.216 4.177 3.960 0.002 0.000 0.218 254 G HA3 0.216 4.177 3.960 0.002 0.000 0.218 254 G C 0.938 175.842 174.900 0.005 0.000 1.135 254 G CA 1.264 46.367 45.100 0.004 0.000 0.784 254 G HN 0.877 nan 8.290 nan 0.000 0.543 255 E N -0.053 120.150 120.200 0.005 0.000 2.947 255 E HA 0.720 5.071 4.350 0.002 0.000 0.229 255 E C 0.701 177.309 176.600 0.014 0.000 1.158 255 E CA 0.195 56.600 56.400 0.008 0.000 1.441 255 E CB 0.290 29.990 29.700 -0.000 0.000 1.414 255 E HN 0.536 nan 8.360 nan 0.000 0.432 256 A N -0.462 122.381 122.820 0.039 0.000 2.571 256 A HA 0.730 5.051 4.320 0.002 0.000 0.274 256 A C 1.271 178.948 177.584 0.155 0.000 1.196 256 A CA 0.607 52.687 52.037 0.071 0.000 0.957 256 A CB 0.187 19.233 19.000 0.076 0.000 1.150 256 A HN 1.016 nan 8.150 nan 0.000 0.539 257 A N -0.979 121.901 122.820 0.100 0.000 2.327 257 A HA 0.565 4.886 4.320 0.002 0.000 0.283 257 A C 1.401 179.073 177.584 0.146 0.000 1.127 257 A CA 0.471 52.572 52.037 0.107 0.000 0.810 257 A CB 0.038 19.051 19.000 0.021 0.000 1.066 257 A HN 1.822 nan 8.150 nan 0.000 0.492 258 G N 0.862 109.789 108.800 0.213 0.000 2.284 258 G HA2 -0.177 3.785 3.960 0.002 0.000 0.216 258 G HA3 -0.177 3.785 3.960 0.002 0.000 0.216 258 G C 0.183 175.271 174.900 0.313 0.000 1.009 258 G CA 0.052 45.294 45.100 0.236 0.000 0.625 258 G HN 0.781 nan 8.290 nan 0.000 0.501 259 L N 2.536 123.945 121.223 0.309 0.000 2.456 259 L HA 0.426 4.767 4.340 0.002 0.000 0.272 259 L C 0.470 177.584 176.870 0.406 0.000 1.189 259 L CA -0.009 55.035 54.840 0.341 0.000 0.846 259 L CB 0.560 42.791 42.059 0.287 0.000 1.111 259 L HN 0.620 nan 8.230 nan 0.000 0.475 260 N N 1.911 120.765 118.700 0.256 0.000 2.277 260 N HA 0.212 4.953 4.740 0.002 0.000 0.286 260 N C -1.489 173.849 175.510 -0.287 0.000 1.140 260 N CA -0.776 52.224 53.050 -0.084 0.000 0.799 260 N CB 1.781 39.846 38.487 -0.703 0.000 1.596 260 N HN 0.504 nan 8.380 nan 0.000 0.473 261 c N 1.408 119.573 118.600 -0.726 0.000 2.388 261 c HA 0.574 5.145 4.570 0.002 0.000 0.362 261 c C 0.422 174.178 174.090 -0.558 0.000 1.266 261 c CA -0.364 55.340 56.329 -1.042 0.000 2.028 261 c CB -0.230 41.469 42.510 -1.351 0.000 2.440 261 c HN 0.885 nan 8.230 nan 0.000 0.547 262 R N 4.440 124.666 120.500 -0.456 0.000 2.513 262 R HA 0.705 5.046 4.340 0.002 0.000 0.301 262 R C -1.945 174.202 176.300 -0.255 0.000 0.968 262 R CA -0.434 55.491 56.100 -0.291 0.000 0.872 262 R CB 1.473 31.645 30.300 -0.213 0.000 1.177 262 R HN 0.628 nan 8.270 nan 0.000 0.444 263 V N 4.978 124.771 119.914 -0.202 0.000 2.378 263 V HA 0.371 4.492 4.120 0.002 0.000 0.288 263 V C -0.406 175.616 176.094 -0.121 0.000 1.016 263 V CA -0.786 61.403 62.300 -0.185 0.000 0.840 263 V CB 1.523 33.233 31.823 -0.188 0.000 0.994 263 V HN 0.729 nan 8.190 nan 0.000 0.431 264 K N 4.324 124.655 120.400 -0.115 0.000 2.185 264 K HA 0.609 4.930 4.320 0.002 0.000 0.269 264 K C -0.710 175.878 176.600 -0.019 0.000 0.987 264 K CA -0.621 55.626 56.287 -0.066 0.000 0.865 264 K CB 1.267 33.721 32.500 -0.077 0.000 1.090 264 K HN 0.769 nan 8.250 nan 0.000 0.450 265 H N 0.619 119.627 119.070 -0.104 0.000 3.085 265 H HA 0.005 4.563 4.556 0.002 0.000 0.356 265 H C 0.544 175.851 175.328 -0.034 0.000 1.178 265 H CA -0.164 55.829 56.048 -0.091 0.000 1.214 265 H CB 1.933 31.634 29.762 -0.101 0.000 1.881 265 H HN 0.690 nan 8.280 nan 0.000 0.538 266 S N 2.061 117.426 115.700 -0.559 0.000 2.402 266 S HA -0.242 4.229 4.470 0.002 0.000 0.233 266 S C 1.845 176.392 174.600 -0.089 0.000 1.030 266 S CA 1.788 59.804 58.200 -0.306 0.000 1.003 266 S CB -0.507 62.487 63.200 -0.343 0.000 0.813 266 S HN 0.585 nan 8.310 nan 0.000 0.477 267 S N 1.429 117.180 115.700 0.086 0.000 2.515 267 S HA 0.195 4.666 4.470 0.002 0.000 0.231 267 S C 1.480 176.178 174.600 0.163 0.000 0.987 267 S CA 0.494 58.829 58.200 0.225 0.000 0.936 267 S CB -0.658 62.781 63.200 0.399 0.000 0.766 267 S HN 0.593 nan 8.310 nan 0.000 0.528 268 L N 0.781 122.084 121.223 0.134 0.000 2.640 268 L HA 0.357 4.698 4.340 0.002 0.000 0.230 268 L C 1.864 178.762 176.870 0.047 0.000 1.123 268 L CA 0.075 54.968 54.840 0.087 0.000 0.900 268 L CB -0.993 41.113 42.059 0.080 0.000 1.146 268 L HN 0.522 nan 8.230 nan 0.000 0.484 269 G N 1.496 110.315 108.800 0.031 0.000 2.634 269 G HA2 -0.535 3.426 3.960 0.002 0.000 0.309 269 G HA3 -0.535 3.426 3.960 0.002 0.000 0.309 269 G C 0.642 175.545 174.900 0.006 0.000 1.265 269 G CA 0.733 45.841 45.100 0.013 0.000 0.998 269 G HN 0.359 nan 8.290 nan 0.000 0.551 270 D N 0.212 120.616 120.400 0.007 0.000 2.349 270 D HA 0.344 4.985 4.640 0.002 0.000 0.224 270 D C 1.261 177.563 176.300 0.005 0.000 1.029 270 D CA 1.716 55.718 54.000 0.002 0.000 0.879 270 D CB -0.039 40.764 40.800 0.004 0.000 0.906 270 D HN 0.485 nan 8.370 nan 0.000 0.528 271 Q N 1.707 121.514 119.800 0.011 0.000 2.456 271 Q HA 0.251 4.592 4.340 0.002 0.000 0.252 271 Q C -1.289 174.718 176.000 0.011 0.000 1.042 271 Q CA -0.434 55.378 55.803 0.014 0.000 0.766 271 Q CB 1.212 29.963 28.738 0.022 0.000 1.196 271 Q HN 0.427 nan 8.270 nan 0.000 0.504 272 D N 1.655 122.053 120.400 -0.003 0.000 2.382 272 D HA 0.160 4.801 4.640 0.002 0.000 0.240 272 D C 0.495 176.783 176.300 -0.020 0.000 1.146 272 D CA 0.046 54.034 54.000 -0.021 0.000 0.897 272 D CB 1.273 42.046 40.800 -0.045 0.000 1.197 272 D HN 0.373 nan 8.370 nan 0.000 0.432 273 I N 1.710 122.259 120.570 -0.035 0.000 2.471 273 I HA 0.139 4.311 4.170 0.002 0.000 0.286 273 I C 0.215 176.281 176.117 -0.086 0.000 1.079 273 I CA 0.026 61.303 61.300 -0.038 0.000 1.398 273 I CB 0.347 38.326 38.000 -0.035 0.000 1.403 273 I HN 0.040 nan 8.210 nan 0.000 0.530 274 I N 7.587 128.114 120.570 -0.071 0.000 2.436 274 I HA 0.369 4.540 4.170 0.002 0.000 0.289 274 I C -0.778 175.260 176.117 -0.131 0.000 1.010 274 I CA -0.510 60.697 61.300 -0.156 0.000 1.098 274 I CB 1.582 39.493 38.000 -0.149 0.000 1.266 274 I HN 0.323 nan 8.210 nan 0.000 0.434 275 L N 6.769 127.864 121.223 -0.214 0.000 2.342 275 L HA 0.487 4.828 4.340 0.002 0.000 0.276 275 L C -1.066 175.761 176.870 -0.071 0.000 0.997 275 L CA -0.734 54.067 54.840 -0.064 0.000 0.838 275 L CB 0.728 42.777 42.059 -0.016 0.000 1.224 275 L HN 0.417 nan 8.230 nan 0.000 0.416 276 Y N 1.778 122.172 120.300 0.156 0.000 2.299 276 Y HA 0.206 4.757 4.550 0.002 0.000 0.326 276 Y C -0.047 176.065 175.900 0.354 0.000 1.164 276 Y CA -0.067 58.174 58.100 0.235 0.000 1.234 276 Y CB 1.346 39.905 38.460 0.165 0.000 1.219 276 Y HN 0.569 nan 8.280 nan 0.000 0.497 277 W N 5.380 126.906 121.300 0.376 0.000 2.429 277 W HA 0.334 4.995 4.660 0.002 0.000 0.314 277 W C -1.233 175.455 176.519 0.281 0.000 1.062 277 W CA -0.600 56.929 57.345 0.306 0.000 1.211 277 W CB 1.270 30.905 29.460 0.291 0.000 1.305 277 W HN 0.756 nan 8.180 nan 0.000 0.476 278 H N 0.000 118.861 119.070 -0.349 0.000 2.539 278 H HA 0.000 4.557 4.556 0.002 0.000 0.296 278 H CA 0.000 55.873 56.048 -0.291 0.000 1.023 278 H CB 0.000 29.664 29.762 -0.164 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496