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 1bs3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVYTLPELPY DYSALEPYIS GEIMELHHDK HHKAYVDGAN TALDKLAEAR DATA SEQUENCE DKADFGAINK LEKDLAFNLA GHVNHSVFWK NMAPKGSAPE RPTDELGAAI DATA SEQUENCE DEFFGSFDNM KAQFTAAATG IQGSGWASLV WDPLGKRINT LQFYDHQNNL DATA SEQUENCE PAGSIPLLQL DMWEHAFYLQ YKNVKGDYVK SWWNVVNWDD VALRFSEARV DATA SEQUENCE A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.533 177.584 -0.084 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 V N -0.136 119.682 119.914 -0.161 0.000 2.307 2 V HA -0.041 4.079 4.120 -0.001 0.000 0.245 2 V C 0.545 176.395 176.094 -0.408 0.000 1.045 2 V CA 1.718 63.804 62.300 -0.356 0.000 1.024 2 V CB -0.732 30.736 31.823 -0.591 0.000 0.651 2 V HN 0.660 nan 8.190 nan 0.000 0.449 3 Y N 0.467 120.779 120.300 0.019 0.000 2.387 3 Y HA 0.583 5.132 4.550 -0.001 0.000 0.336 3 Y C 0.440 176.301 175.900 -0.065 0.000 1.067 3 Y CA -1.053 57.052 58.100 0.009 0.000 1.114 3 Y CB 1.451 39.886 38.460 -0.041 0.000 1.208 3 Y HN 0.114 nan 8.280 nan 0.000 0.458 4 T N 0.728 115.352 114.554 0.116 0.000 2.906 4 T HA 0.448 4.797 4.350 -0.001 0.000 0.295 4 T C -1.243 173.432 174.700 -0.041 0.000 1.061 4 T CA -0.982 61.126 62.100 0.012 0.000 1.000 4 T CB 1.526 70.417 68.868 0.038 0.000 1.103 4 T HN 0.593 nan 8.240 nan 0.000 0.486 5 L N 4.210 125.362 121.223 -0.117 0.000 2.369 5 L HA 0.410 4.750 4.340 -0.001 0.000 0.279 5 L C -1.970 174.875 176.870 -0.041 0.000 1.108 5 L CA -1.535 53.181 54.840 -0.206 0.000 0.852 5 L CB 0.486 42.380 42.059 -0.276 0.000 1.169 5 L HN 0.660 nan 8.230 nan 0.000 0.452 6 P HA 0.218 nan 4.420 nan 0.000 0.278 6 P C -0.499 176.920 177.300 0.199 0.000 1.238 6 P CA -0.492 62.699 63.100 0.151 0.000 0.794 6 P CB 1.316 33.166 31.700 0.251 0.000 0.955 7 E N 1.152 121.399 120.200 0.080 0.000 2.349 7 E HA 0.268 4.618 4.350 -0.001 0.000 0.262 7 E C 0.225 176.667 176.600 -0.263 0.000 1.088 7 E CA -0.728 55.641 56.400 -0.052 0.000 0.899 7 E CB 0.716 30.358 29.700 -0.096 0.000 1.044 7 E HN 0.419 nan 8.360 nan 0.000 0.420 8 L N 3.747 124.562 121.223 -0.680 0.000 2.456 8 L HA 0.065 4.405 4.340 -0.001 0.000 0.272 8 L C -1.122 175.322 176.870 -0.710 0.000 1.189 8 L CA -1.073 53.231 54.840 -0.893 0.000 0.846 8 L CB 0.198 41.493 42.059 -1.273 0.000 1.111 8 L HN 0.316 nan 8.230 nan 0.000 0.475 9 P HA 0.014 nan 4.420 nan 0.000 0.255 9 P C -1.175 175.912 177.300 -0.356 0.000 1.301 9 P CA 0.537 63.375 63.100 -0.438 0.000 0.817 9 P CB -0.017 31.542 31.700 -0.235 0.000 1.259 10 Y N -3.453 116.736 120.300 -0.185 0.000 2.713 10 Y HA 0.553 5.102 4.550 -0.001 0.000 0.335 10 Y C -0.617 175.131 175.900 -0.254 0.000 1.222 10 Y CA -2.430 55.572 58.100 -0.163 0.000 1.061 10 Y CB -0.367 38.027 38.460 -0.109 0.000 1.314 10 Y HN -0.333 nan 8.280 nan 0.000 0.453 11 D N -0.017 120.427 120.400 0.074 0.000 2.400 11 D HA 0.051 4.690 4.640 -0.001 0.000 0.238 11 D C 0.410 176.733 176.300 0.039 0.000 1.157 11 D CA 0.270 54.266 54.000 -0.006 0.000 0.889 11 D CB 0.516 41.353 40.800 0.062 0.000 1.199 11 D HN 0.541 nan 8.370 nan 0.000 0.436 12 Y N 0.406 120.736 120.300 0.049 0.000 2.315 12 Y HA -0.151 4.398 4.550 -0.001 0.000 0.288 12 Y C 2.325 178.278 175.900 0.088 0.000 1.154 12 Y CA 1.407 59.541 58.100 0.055 0.000 1.229 12 Y CB -0.185 38.282 38.460 0.011 0.000 0.980 12 Y HN 0.381 nan 8.280 nan 0.000 0.540 13 S N -1.277 114.546 115.700 0.204 0.000 2.572 13 S HA 0.375 4.845 4.470 -0.001 0.000 0.228 13 S C 1.764 176.410 174.600 0.076 0.000 0.963 13 S CA 0.030 58.309 58.200 0.132 0.000 0.939 13 S CB 0.036 63.299 63.200 0.104 0.000 0.804 13 S HN 0.278 nan 8.310 nan 0.000 0.480 14 A N 1.923 124.776 122.820 0.055 0.000 2.070 14 A HA 0.222 4.542 4.320 -0.001 0.000 0.220 14 A C 1.900 179.433 177.584 -0.085 0.000 1.159 14 A CA 0.888 52.910 52.037 -0.025 0.000 0.656 14 A CB -0.610 18.361 19.000 -0.049 0.000 0.800 14 A HN 0.608 nan 8.150 nan 0.000 0.453 15 L N -0.321 120.859 121.223 -0.072 0.000 2.592 15 L HA 0.099 4.438 4.340 -0.001 0.000 0.227 15 L C 0.297 177.244 176.870 0.130 0.000 1.127 15 L CA -0.235 54.597 54.840 -0.012 0.000 0.884 15 L CB -0.301 41.744 42.059 -0.023 0.000 1.065 15 L HN 0.383 nan 8.230 nan 0.000 0.457 16 E N 1.887 122.136 120.200 0.081 0.000 2.404 16 E HA 0.011 4.360 4.350 -0.001 0.000 0.261 16 E C -1.349 175.221 176.600 -0.050 0.000 1.074 16 E CA -1.221 55.201 56.400 0.036 0.000 0.917 16 E CB 0.530 30.244 29.700 0.023 0.000 0.965 16 E HN -0.000 nan 8.360 nan 0.000 0.433 17 P HA -0.074 nan 4.420 nan 0.000 0.249 17 P C 0.254 177.426 177.300 -0.214 0.000 1.229 17 P CA 0.819 63.766 63.100 -0.254 0.000 0.788 17 P CB 0.157 31.666 31.700 -0.319 0.000 1.072 18 Y N 0.784 121.174 120.300 0.151 0.000 2.200 18 Y HA 0.069 4.619 4.550 -0.001 0.000 0.290 18 Y C 1.683 177.804 175.900 0.368 0.000 1.137 18 Y CA 0.732 58.980 58.100 0.246 0.000 1.163 18 Y CB -0.326 38.234 38.460 0.166 0.000 0.988 18 Y HN -0.138 nan 8.280 nan 0.000 0.518 19 I N 0.482 121.301 120.570 0.415 0.000 2.468 19 I HA 0.183 4.353 4.170 -0.001 0.000 0.285 19 I C -0.340 175.947 176.117 0.285 0.000 1.039 19 I CA -1.011 60.549 61.300 0.433 0.000 1.074 19 I CB 1.570 39.861 38.000 0.485 0.000 1.228 19 I HN -0.082 nan 8.210 nan 0.000 0.436 20 S N 3.487 119.328 115.700 0.235 0.000 2.568 20 S HA 0.125 4.594 4.470 -0.001 0.000 0.282 20 S C 1.346 176.062 174.600 0.194 0.000 1.338 20 S CA 0.014 58.310 58.200 0.160 0.000 1.045 20 S CB 1.445 64.707 63.200 0.103 0.000 0.873 20 S HN 0.854 nan 8.310 nan 0.000 0.516 21 G N 0.491 109.386 108.800 0.157 0.000 2.443 21 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.219 21 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.219 21 G C 1.145 176.143 174.900 0.163 0.000 1.131 21 G CA 0.656 45.867 45.100 0.186 0.000 0.775 21 G HN 0.901 nan 8.290 nan 0.000 0.547 22 E N 0.112 120.385 120.200 0.121 0.000 2.077 22 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 22 E C 2.385 179.075 176.600 0.150 0.000 0.989 22 E CA 0.731 57.188 56.400 0.095 0.000 0.800 22 E CB -0.166 29.577 29.700 0.072 0.000 0.746 22 E HN 0.508 nan 8.360 nan 0.000 0.452 23 I N 0.533 121.226 120.570 0.204 0.000 2.202 23 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 23 I C 2.494 178.850 176.117 0.398 0.000 1.091 23 I CA 0.645 62.112 61.300 0.279 0.000 1.368 23 I CB -0.222 37.958 38.000 0.299 0.000 1.058 23 I HN 0.248 nan 8.210 nan 0.000 0.410 24 M N 0.184 120.026 119.600 0.403 0.000 2.149 24 M HA -0.221 4.258 4.480 -0.001 0.000 0.261 24 M C 2.108 178.667 176.300 0.433 0.000 1.064 24 M CA 1.782 57.351 55.300 0.447 0.000 1.102 24 M CB -1.207 31.626 32.600 0.389 0.000 1.369 24 M HN 0.288 nan 8.290 nan 0.000 0.408 25 E N 0.185 120.555 120.200 0.284 0.000 2.028 25 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 25 E C 2.243 178.925 176.600 0.137 0.000 0.988 25 E CA 0.984 57.401 56.400 0.028 0.000 0.799 25 E CB -0.153 29.415 29.700 -0.221 0.000 0.755 25 E HN 0.430 nan 8.360 nan 0.000 0.447 26 L N 0.161 121.488 121.223 0.174 0.000 2.017 26 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 26 L C 2.642 179.718 176.870 0.342 0.000 1.073 26 L CA 1.456 56.405 54.840 0.181 0.000 0.745 26 L CB -0.605 41.563 42.059 0.182 0.000 0.894 26 L HN 0.305 nan 8.230 nan 0.000 0.432 27 H N -1.516 117.782 119.070 0.381 0.000 2.319 27 H HA -0.244 4.312 4.556 -0.001 0.000 0.299 27 H C 2.446 178.106 175.328 0.554 0.000 1.092 27 H CA 1.773 58.134 56.048 0.522 0.000 1.302 27 H CB 0.228 30.412 29.762 0.703 0.000 1.373 27 H HN 0.352 nan 8.280 nan 0.000 0.497 28 H N 0.099 119.411 119.070 0.403 0.000 2.329 28 H HA -0.079 4.476 4.556 -0.001 0.000 0.306 28 H C 1.378 176.811 175.328 0.175 0.000 1.062 28 H CA 1.364 57.552 56.048 0.234 0.000 1.364 28 H CB 0.169 29.808 29.762 -0.205 0.000 1.409 28 H HN 0.433 nan 8.280 nan 0.000 0.519 29 D N 0.303 120.845 120.400 0.237 0.000 2.178 29 D HA -0.086 4.553 4.640 -0.001 0.000 0.202 29 D C 1.940 178.213 176.300 -0.043 0.000 0.974 29 D CA 0.853 54.902 54.000 0.082 0.000 0.841 29 D CB 0.313 41.164 40.800 0.085 0.000 0.953 29 D HN 0.279 nan 8.370 nan 0.000 0.478 30 K N -0.530 119.840 120.400 -0.050 0.000 2.267 30 K HA 0.100 4.419 4.320 -0.001 0.000 0.213 30 K C 2.078 178.499 176.600 -0.299 0.000 1.060 30 K CA 0.412 56.584 56.287 -0.191 0.000 0.935 30 K CB -0.732 31.611 32.500 -0.262 0.000 1.096 30 K HN 0.216 nan 8.250 nan 0.000 0.468 31 H N 0.471 119.439 119.070 -0.170 0.000 2.293 31 H HA -0.093 4.462 4.556 -0.001 0.000 0.300 31 H C 2.198 177.122 175.328 -0.673 0.000 1.082 31 H CA 1.722 57.518 56.048 -0.420 0.000 1.308 31 H CB -0.260 29.297 29.762 -0.341 0.000 1.375 31 H HN 0.430 nan 8.280 nan 0.000 0.495 32 H N 0.898 119.795 119.070 -0.287 0.000 2.387 32 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 32 H C 2.531 177.704 175.328 -0.259 0.000 1.090 32 H CA 1.150 57.061 56.048 -0.229 0.000 1.332 32 H CB 0.308 30.110 29.762 0.065 0.000 1.386 32 H HN 0.172 nan 8.280 nan 0.000 0.516 33 K N 0.436 120.728 120.400 -0.181 0.000 2.063 33 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 33 K C 2.280 178.764 176.600 -0.193 0.000 1.048 33 K CA 1.098 57.257 56.287 -0.214 0.000 0.928 33 K CB -0.184 32.205 32.500 -0.185 0.000 0.713 33 K HN 0.308 nan 8.250 nan 0.000 0.442 34 A N 0.439 123.092 122.820 -0.278 0.000 1.908 34 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 34 A C 1.850 179.353 177.584 -0.135 0.000 1.181 34 A CA 1.422 53.313 52.037 -0.242 0.000 0.627 34 A CB -0.827 17.973 19.000 -0.334 0.000 0.818 34 A HN 0.440 nan 8.150 nan 0.000 0.445 35 Y N -0.279 120.007 120.300 -0.025 0.000 2.242 35 Y HA -0.092 4.457 4.550 -0.001 0.000 0.291 35 Y C 2.568 178.410 175.900 -0.096 0.000 1.137 35 Y CA 0.629 58.692 58.100 -0.062 0.000 1.181 35 Y CB -1.117 37.263 38.460 -0.133 0.000 0.989 35 Y HN 0.086 nan 8.280 nan 0.000 0.527 36 V N 0.219 120.120 119.914 -0.022 0.000 2.307 36 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 36 V C 1.903 177.970 176.094 -0.045 0.000 1.045 36 V CA 2.107 64.296 62.300 -0.186 0.000 1.024 36 V CB -0.539 31.096 31.823 -0.313 0.000 0.651 36 V HN 0.294 nan 8.190 nan 0.000 0.449 37 D N 0.728 121.110 120.400 -0.031 0.000 2.117 37 D HA -0.109 4.530 4.640 -0.001 0.000 0.197 37 D C 2.199 178.531 176.300 0.054 0.000 0.987 37 D CA 1.652 55.656 54.000 0.007 0.000 0.829 37 D CB -0.595 40.197 40.800 -0.014 0.000 0.961 37 D HN 0.473 nan 8.370 nan 0.000 0.460 38 G N 0.720 109.566 108.800 0.077 0.000 2.408 38 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.217 38 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.217 38 G C 1.709 176.687 174.900 0.130 0.000 1.150 38 G CA 1.086 46.262 45.100 0.128 0.000 0.776 38 G HN 0.390 nan 8.290 nan 0.000 0.542 39 A N 1.133 124.012 122.820 0.099 0.000 1.930 39 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 39 A C 2.279 180.008 177.584 0.241 0.000 1.175 39 A CA 1.726 53.820 52.037 0.094 0.000 0.627 39 A CB -0.372 18.530 19.000 -0.163 0.000 0.815 39 A HN 0.328 nan 8.150 nan 0.000 0.443 40 N N -0.217 118.628 118.700 0.242 0.000 2.142 40 N HA -0.094 4.645 4.740 -0.001 0.000 0.186 40 N C 1.717 177.302 175.510 0.125 0.000 1.023 40 N CA 1.874 55.047 53.050 0.206 0.000 0.852 40 N CB -0.700 37.865 38.487 0.131 0.000 0.998 40 N HN 0.472 nan 8.380 nan 0.000 0.424 41 T N 1.120 115.737 114.554 0.104 0.000 2.746 41 T HA -0.045 4.305 4.350 -0.001 0.000 0.267 41 T C 1.986 176.738 174.700 0.087 0.000 1.039 41 T CA 1.281 63.429 62.100 0.079 0.000 1.142 41 T CB -0.300 68.611 68.868 0.071 0.000 0.866 41 T HN 0.316 nan 8.240 nan 0.000 0.444 42 A N 1.327 124.214 122.820 0.112 0.000 1.908 42 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 42 A C 2.308 179.957 177.584 0.108 0.000 1.181 42 A CA 1.235 53.339 52.037 0.112 0.000 0.627 42 A CB -0.851 18.227 19.000 0.131 0.000 0.818 42 A HN 0.476 nan 8.150 nan 0.000 0.445 43 L N -0.663 120.635 121.223 0.125 0.000 2.056 43 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 43 L C 2.080 178.990 176.870 0.067 0.000 1.078 43 L CA 1.406 56.309 54.840 0.105 0.000 0.749 43 L CB -0.697 41.429 42.059 0.110 0.000 0.901 43 L HN 0.313 nan 8.230 nan 0.000 0.433 44 D N 0.088 120.522 120.400 0.056 0.000 2.117 44 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 44 D C 2.175 178.491 176.300 0.027 0.000 0.987 44 D CA 1.119 55.139 54.000 0.033 0.000 0.829 44 D CB 0.018 40.835 40.800 0.029 0.000 0.961 44 D HN 0.034 nan 8.370 nan 0.000 0.460 45 K N 0.360 120.782 120.400 0.037 0.000 2.097 45 K HA 0.037 4.357 4.320 -0.001 0.000 0.205 45 K C 2.175 178.786 176.600 0.019 0.000 1.050 45 K CA 0.349 56.651 56.287 0.025 0.000 0.938 45 K CB -0.445 32.078 32.500 0.038 0.000 0.718 45 K HN 0.143 nan 8.250 nan 0.000 0.442 46 L N -0.392 120.860 121.223 0.049 0.000 2.141 46 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 46 L C 2.231 179.129 176.870 0.046 0.000 1.094 46 L CA 1.141 56.023 54.840 0.070 0.000 0.763 46 L CB -0.441 41.682 42.059 0.107 0.000 0.908 46 L HN 0.154 nan 8.230 nan 0.000 0.437 47 A N -0.282 122.557 122.820 0.032 0.000 1.898 47 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 47 A C 2.270 179.843 177.584 -0.019 0.000 1.181 47 A CA 1.707 53.755 52.037 0.018 0.000 0.620 47 A CB -0.435 18.574 19.000 0.016 0.000 0.819 47 A HN 0.459 nan 8.150 nan 0.000 0.442 48 E N -0.076 120.105 120.200 -0.033 0.000 2.106 48 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 48 E C 2.085 178.607 176.600 -0.130 0.000 0.984 48 E CA 0.901 57.265 56.400 -0.061 0.000 0.806 48 E CB -0.226 29.446 29.700 -0.046 0.000 0.750 48 E HN 0.532 nan 8.360 nan 0.000 0.458 49 A N 1.370 124.082 122.820 -0.180 0.000 1.902 49 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 49 A C 2.170 179.376 177.584 -0.629 0.000 1.181 49 A CA 1.385 53.169 52.037 -0.422 0.000 0.623 49 A CB -0.411 18.344 19.000 -0.408 0.000 0.818 49 A HN 0.173 nan 8.150 nan 0.000 0.443 50 R N -0.447 119.875 120.500 -0.296 0.000 2.075 50 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 50 R C 1.610 177.869 176.300 -0.069 0.000 1.126 50 R CA 1.368 57.425 56.100 -0.072 0.000 0.963 50 R CB -0.397 29.976 30.300 0.121 0.000 0.858 50 R HN 0.469 nan 8.270 nan 0.000 0.435 51 D N 0.749 121.104 120.400 -0.075 0.000 2.097 51 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 51 D C 1.354 177.615 176.300 -0.065 0.000 0.989 51 D CA 1.432 55.403 54.000 -0.049 0.000 0.827 51 D CB 0.018 40.794 40.800 -0.041 0.000 0.966 51 D HN 0.185 nan 8.370 nan 0.000 0.456 52 K N -0.188 120.143 120.400 -0.116 0.000 2.404 52 K HA 0.349 4.668 4.320 -0.001 0.000 0.194 52 K C 0.590 177.114 176.600 -0.127 0.000 1.023 52 K CA 0.483 56.706 56.287 -0.107 0.000 1.094 52 K CB 0.694 33.128 32.500 -0.110 0.000 0.841 52 K HN 0.021 nan 8.250 nan 0.000 0.523 53 A N 2.617 125.325 122.820 -0.188 0.000 2.822 53 A HA -0.191 4.129 4.320 -0.001 0.000 0.287 53 A C -0.363 177.101 177.584 -0.200 0.000 1.479 53 A CA 1.152 53.111 52.037 -0.129 0.000 0.779 53 A CB -1.914 17.108 19.000 0.038 0.000 1.022 53 A HN 0.449 nan 8.150 nan 0.000 0.532 54 D N -1.172 118.956 120.400 -0.453 0.000 2.446 54 D HA 0.622 5.261 4.640 -0.001 0.000 0.251 54 D C -0.082 175.951 176.300 -0.444 0.000 1.137 54 D CA -0.503 53.325 54.000 -0.288 0.000 0.890 54 D CB -0.020 40.675 40.800 -0.174 0.000 1.071 54 D HN 0.165 nan 8.370 nan 0.000 0.528 55 F N 1.568 121.525 119.950 0.012 0.000 2.750 55 F HA 0.330 4.856 4.527 -0.001 0.000 0.297 55 F C 2.096 177.905 175.800 0.014 0.000 1.138 55 F CA -0.564 57.444 58.000 0.014 0.000 1.346 55 F CB 0.827 39.836 39.000 0.014 0.000 0.965 55 F HN 0.500 nan 8.300 nan 0.000 0.514 56 G N 0.465 109.326 108.800 0.102 0.000 2.442 56 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.219 56 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.219 56 G C 1.614 176.555 174.900 0.069 0.000 1.141 56 G CA 0.850 45.995 45.100 0.075 0.000 0.763 56 G HN 0.424 nan 8.290 nan 0.000 0.554 57 A N -0.256 122.602 122.820 0.063 0.000 2.415 57 A HA 0.471 4.790 4.320 -0.001 0.000 0.248 57 A C 1.830 179.464 177.584 0.083 0.000 1.299 57 A CA -0.172 51.900 52.037 0.058 0.000 0.899 57 A CB -0.112 18.911 19.000 0.038 0.000 0.997 57 A HN 0.255 nan 8.150 nan 0.000 0.506 58 I N 0.692 121.336 120.570 0.122 0.000 2.185 58 I HA -0.302 3.867 4.170 -0.001 0.000 0.246 58 I C 1.737 177.908 176.117 0.090 0.000 1.088 58 I CA 1.899 63.282 61.300 0.138 0.000 1.347 58 I CB -0.217 37.883 38.000 0.167 0.000 1.041 58 I HN 0.352 nan 8.210 nan 0.000 0.415 59 N N 0.560 119.301 118.700 0.069 0.000 2.166 59 N HA -0.225 4.515 4.740 -0.001 0.000 0.186 59 N C 1.868 177.410 175.510 0.053 0.000 1.019 59 N CA 1.375 54.457 53.050 0.052 0.000 0.856 59 N CB -0.438 38.072 38.487 0.039 0.000 0.993 59 N HN 0.500 nan 8.380 nan 0.000 0.426 60 K N 1.083 121.516 120.400 0.053 0.000 2.025 60 K HA 0.003 4.322 4.320 -0.001 0.000 0.207 60 K C 1.941 178.582 176.600 0.067 0.000 1.049 60 K CA 0.722 57.039 56.287 0.051 0.000 0.933 60 K CB -0.111 32.415 32.500 0.043 0.000 0.714 60 K HN 0.073 nan 8.250 nan 0.000 0.438 61 L N 1.007 122.276 121.223 0.076 0.000 2.083 61 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 61 L C 2.429 179.357 176.870 0.096 0.000 1.083 61 L CA 1.054 55.947 54.840 0.088 0.000 0.752 61 L CB -0.445 41.669 42.059 0.092 0.000 0.899 61 L HN 0.247 nan 8.230 nan 0.000 0.433 62 E N 0.329 120.581 120.200 0.088 0.000 2.152 62 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 62 E C 2.067 178.721 176.600 0.089 0.000 0.983 62 E CA 0.884 57.334 56.400 0.082 0.000 0.818 62 E CB 0.049 29.788 29.700 0.065 0.000 0.758 62 E HN 0.432 nan 8.360 nan 0.000 0.467 63 K N 0.818 121.272 120.400 0.090 0.000 2.076 63 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 63 K C 1.487 178.185 176.600 0.165 0.000 1.051 63 K CA 1.156 57.508 56.287 0.108 0.000 0.949 63 K CB 0.187 32.732 32.500 0.075 0.000 0.726 63 K HN -0.127 nan 8.250 nan 0.000 0.443 64 D N 1.131 121.619 120.400 0.148 0.000 2.123 64 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 64 D C 1.844 178.270 176.300 0.210 0.000 0.992 64 D CA 0.837 54.954 54.000 0.196 0.000 0.833 64 D CB -0.166 40.721 40.800 0.146 0.000 0.954 64 D HN 0.150 nan 8.370 nan 0.000 0.455 65 L N 0.873 122.187 121.223 0.151 0.000 2.027 65 L HA -0.047 4.292 4.340 -0.001 0.000 0.206 65 L C 2.125 179.051 176.870 0.094 0.000 1.074 65 L CA 1.892 56.805 54.840 0.121 0.000 0.745 65 L CB -0.923 41.203 42.059 0.110 0.000 0.898 65 L HN -0.018 nan 8.230 nan 0.000 0.433 66 A N -0.944 121.939 122.820 0.105 0.000 1.877 66 A HA -0.260 4.060 4.320 -0.001 0.000 0.216 66 A C 2.282 179.926 177.584 0.101 0.000 1.186 66 A CA 1.904 53.986 52.037 0.075 0.000 0.620 66 A CB -1.221 17.826 19.000 0.078 0.000 0.822 66 A HN 0.549 nan 8.150 nan 0.000 0.443 67 F N 1.491 121.479 119.950 0.063 0.000 2.051 67 F HA -0.198 4.329 4.527 -0.001 0.000 0.296 67 F C 2.160 178.012 175.800 0.087 0.000 1.122 67 F CA 2.187 60.261 58.000 0.123 0.000 1.201 67 F CB -0.341 38.761 39.000 0.169 0.000 0.978 67 F HN 0.209 nan 8.300 nan 0.000 0.472 68 N N 0.583 119.296 118.700 0.021 0.000 2.142 68 N HA -0.152 4.588 4.740 -0.001 0.000 0.186 68 N C 1.922 177.319 175.510 -0.189 0.000 1.023 68 N CA 1.422 54.424 53.050 -0.080 0.000 0.852 68 N CB -0.675 37.907 38.487 0.157 0.000 0.998 68 N HN 0.323 nan 8.380 nan 0.000 0.424 69 L N 1.440 122.567 121.223 -0.161 0.000 2.093 69 L HA 0.037 4.377 4.340 -0.001 0.000 0.208 69 L C 2.150 178.860 176.870 -0.266 0.000 1.085 69 L CA 1.331 56.026 54.840 -0.241 0.000 0.755 69 L CB -0.902 41.035 42.059 -0.204 0.000 0.904 69 L HN 0.075 nan 8.230 nan 0.000 0.435 70 A N -0.595 122.059 122.820 -0.276 0.000 1.933 70 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 70 A C 2.330 179.570 177.584 -0.573 0.000 1.175 70 A CA 1.445 53.277 52.037 -0.342 0.000 0.628 70 A CB -1.490 17.371 19.000 -0.232 0.000 0.814 70 A HN 0.512 nan 8.150 nan 0.000 0.444 71 G N -1.322 106.962 108.800 -0.859 0.000 2.422 71 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 71 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 71 G C 1.550 176.067 174.900 -0.640 0.000 1.146 71 G CA 1.407 45.605 45.100 -1.504 0.000 0.769 71 G HN 0.698 nan 8.290 nan 0.000 0.547 72 H N 0.492 119.314 119.070 -0.413 0.000 2.326 72 H HA 0.018 4.574 4.556 -0.001 0.000 0.301 72 H C 2.548 177.797 175.328 -0.132 0.000 1.081 72 H CA 1.419 57.417 56.048 -0.083 0.000 1.334 72 H CB -0.452 29.256 29.762 -0.089 0.000 1.385 72 H HN 0.101 nan 8.280 nan 0.000 0.504 73 V N 1.199 120.886 119.914 -0.378 0.000 2.261 73 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 73 V C 2.223 178.068 176.094 -0.416 0.000 1.047 73 V CA 2.070 64.132 62.300 -0.397 0.000 1.015 73 V CB -0.537 31.098 31.823 -0.313 0.000 0.642 73 V HN 0.492 nan 8.190 nan 0.000 0.446 74 N N -0.146 118.193 118.700 -0.603 0.000 2.069 74 N HA -0.175 4.565 4.740 -0.001 0.000 0.191 74 N C 1.748 176.749 175.510 -0.848 0.000 1.031 74 N CA 1.812 54.278 53.050 -0.974 0.000 0.852 74 N CB -0.532 36.885 38.487 -1.784 0.000 1.018 74 N HN 0.642 nan 8.380 nan 0.000 0.423 75 H N -0.292 118.371 119.070 -0.678 0.000 2.395 75 H HA 0.177 4.733 4.556 -0.001 0.000 0.299 75 H C 2.106 177.002 175.328 -0.720 0.000 1.070 75 H CA 1.254 56.835 56.048 -0.778 0.000 1.356 75 H CB -0.033 29.063 29.762 -1.110 0.000 1.401 75 H HN 0.098 nan 8.280 nan 0.000 0.524 76 S N -0.215 115.373 115.700 -0.186 0.000 2.368 76 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 76 S C 2.350 176.969 174.600 0.032 0.000 1.030 76 S CA 1.218 59.487 58.200 0.114 0.000 0.999 76 S CB -0.242 62.988 63.200 0.049 0.000 0.844 76 S HN 0.160 nan 8.310 nan 0.000 0.459 77 V N 1.091 120.960 119.914 -0.075 0.000 2.379 77 V HA -0.099 4.021 4.120 -0.001 0.000 0.245 77 V C 1.883 178.020 176.094 0.072 0.000 1.044 77 V CA 1.472 63.769 62.300 -0.006 0.000 1.036 77 V CB -0.749 31.044 31.823 -0.050 0.000 0.664 77 V HN 0.445 nan 8.190 nan 0.000 0.453 78 F N 0.340 120.172 119.950 -0.196 0.000 2.091 78 F HA -0.226 4.301 4.527 -0.001 0.000 0.299 78 F C 2.090 177.947 175.800 0.095 0.000 1.103 78 F CA 1.501 59.437 58.000 -0.107 0.000 1.228 78 F CB -0.617 38.192 39.000 -0.317 0.000 0.984 78 F HN 0.202 nan 8.300 nan 0.000 0.477 79 W N 0.600 121.999 121.300 0.165 0.000 2.335 79 W HA -0.192 4.467 4.660 -0.001 0.000 0.311 79 W C 2.394 178.953 176.519 0.066 0.000 1.213 79 W CA 0.964 58.352 57.345 0.071 0.000 1.274 79 W CB -0.518 29.004 29.460 0.104 0.000 1.148 79 W HN -0.128 nan 8.180 nan 0.000 0.498 80 K N 0.256 120.825 120.400 0.282 0.000 2.365 80 K HA -0.050 4.269 4.320 -0.001 0.000 0.199 80 K C 1.172 177.833 176.600 0.102 0.000 1.045 80 K CA 0.904 57.295 56.287 0.173 0.000 0.962 80 K CB -0.437 32.140 32.500 0.129 0.000 0.759 80 K HN 0.347 nan 8.250 nan 0.000 0.469 81 N N 0.107 118.850 118.700 0.071 0.000 2.515 81 N HA 0.010 4.749 4.740 -0.001 0.000 0.185 81 N C 0.107 175.535 175.510 -0.137 0.000 1.109 81 N CA 0.295 53.330 53.050 -0.025 0.000 0.903 81 N CB 0.196 38.718 38.487 0.058 0.000 0.969 81 N HN 0.093 nan 8.380 nan 0.000 0.450 82 M N 0.077 119.647 119.600 -0.050 0.000 2.664 82 M HA 0.654 5.133 4.480 -0.001 0.000 0.314 82 M C -1.001 175.253 176.300 -0.077 0.000 1.200 82 M CA -0.709 54.505 55.300 -0.143 0.000 0.916 82 M CB 2.510 35.023 32.600 -0.144 0.000 1.717 82 M HN -0.178 nan 8.290 nan 0.000 0.470 83 A N 1.435 124.109 122.820 -0.244 0.000 2.605 83 A HA 0.793 5.112 4.320 -0.001 0.000 0.294 83 A C -3.023 174.401 177.584 -0.266 0.000 1.062 83 A CA -1.352 50.545 52.037 -0.233 0.000 0.682 83 A CB 1.052 20.001 19.000 -0.084 0.000 1.278 83 A HN 0.447 nan 8.150 nan 0.000 0.410 84 P HA 0.082 nan 4.420 nan 0.000 0.265 84 P C -0.495 176.758 177.300 -0.078 0.000 1.187 84 P CA 0.108 63.127 63.100 -0.135 0.000 0.766 84 P CB 0.404 32.054 31.700 -0.084 0.000 0.820 85 K N 2.385 122.767 120.400 -0.030 0.000 2.484 85 K HA 0.185 4.505 4.320 -0.001 0.000 0.280 85 K C 1.209 177.809 176.600 -0.000 0.000 1.013 85 K CA 1.059 57.330 56.287 -0.028 0.000 1.029 85 K CB -0.652 31.871 32.500 0.037 0.000 0.902 85 K HN 0.759 nan 8.250 nan 0.000 0.481 86 G N 2.178 110.971 108.800 -0.012 0.000 2.232 86 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.226 86 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.226 86 G C 0.745 175.642 174.900 -0.004 0.000 0.996 86 G CA 0.323 45.422 45.100 -0.000 0.000 0.626 86 G HN 0.594 nan 8.290 nan 0.000 0.509 87 S N 0.344 116.036 115.700 -0.013 0.000 2.558 87 S HA 0.668 5.137 4.470 -0.001 0.000 0.217 87 S C 0.805 175.402 174.600 -0.005 0.000 0.975 87 S CA 1.280 59.475 58.200 -0.008 0.000 0.912 87 S CB 0.445 63.637 63.200 -0.013 0.000 0.776 87 S HN 1.792 nan 8.310 nan 0.000 0.526 88 A N 1.434 124.250 122.820 -0.007 0.000 2.594 88 A HA 0.727 5.046 4.320 -0.001 0.000 0.291 88 A C -3.156 174.448 177.584 0.033 0.000 1.105 88 A CA -1.810 50.234 52.037 0.012 0.000 0.694 88 A CB 0.284 19.282 19.000 -0.003 0.000 1.291 88 A HN 0.002 nan 8.150 nan 0.000 0.410 89 P HA 0.173 nan 4.420 nan 0.000 0.267 89 P C 0.112 177.489 177.300 0.127 0.000 1.200 89 P CA 0.098 63.227 63.100 0.049 0.000 0.772 89 P CB 0.578 32.291 31.700 0.022 0.000 0.855 90 E N 1.374 121.586 120.200 0.020 0.000 2.478 90 E HA 0.062 4.411 4.350 -0.001 0.000 0.194 90 E C 0.375 176.893 176.600 -0.136 0.000 1.045 90 E CA 0.638 57.064 56.400 0.044 0.000 0.868 90 E CB 0.341 30.031 29.700 -0.016 0.000 0.885 90 E HN 0.418 nan 8.360 nan 0.000 0.505 91 R N 0.660 120.888 120.500 -0.453 0.000 2.651 91 R HA 0.297 4.637 4.340 -0.001 0.000 0.278 91 R C -2.677 172.964 176.300 -1.097 0.000 1.010 91 R CA -1.862 53.580 56.100 -1.097 0.000 0.896 91 R CB 2.517 32.289 30.300 -0.880 0.000 1.211 91 R HN -0.110 nan 8.270 nan 0.000 0.456 92 P HA 0.052 nan 4.420 nan 0.000 0.276 92 P C -0.648 176.345 177.300 -0.512 0.000 1.230 92 P CA 0.012 62.595 63.100 -0.863 0.000 0.776 92 P CB 1.330 32.453 31.700 -0.962 0.000 0.888 93 T N -1.253 113.139 114.554 -0.270 0.000 2.773 93 T HA 0.423 4.773 4.350 -0.001 0.000 0.278 93 T C -0.046 174.600 174.700 -0.091 0.000 1.011 93 T CA -0.547 61.443 62.100 -0.182 0.000 1.014 93 T CB 0.979 69.760 68.868 -0.144 0.000 1.293 93 T HN 0.436 nan 8.240 nan 0.000 0.554 94 D N 0.401 120.765 120.400 -0.061 0.000 3.528 94 D HA -0.200 4.439 4.640 -0.001 0.000 0.163 94 D C 1.208 177.518 176.300 0.016 0.000 1.069 94 D CA 1.557 55.548 54.000 -0.014 0.000 1.082 94 D CB -0.971 39.835 40.800 0.010 0.000 0.538 94 D HN 0.723 nan 8.370 nan 0.000 0.579 95 E N 0.185 120.432 120.200 0.080 0.000 2.077 95 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 95 E C 1.961 178.666 176.600 0.175 0.000 0.989 95 E CA 0.965 57.469 56.400 0.173 0.000 0.800 95 E CB -0.281 29.573 29.700 0.258 0.000 0.746 95 E HN 0.379 nan 8.360 nan 0.000 0.452 96 L N 0.373 121.660 121.223 0.106 0.000 2.017 96 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 96 L C 2.106 178.883 176.870 -0.155 0.000 1.073 96 L CA 2.325 57.079 54.840 -0.144 0.000 0.745 96 L CB -1.046 40.995 42.059 -0.029 0.000 0.894 96 L HN 0.193 nan 8.230 nan 0.000 0.432 97 G N -1.093 107.630 108.800 -0.128 0.000 2.440 97 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 97 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 97 G C 1.588 176.429 174.900 -0.099 0.000 1.154 97 G CA 0.862 45.861 45.100 -0.168 0.000 0.767 97 G HN 0.647 nan 8.290 nan 0.000 0.552 98 A N 1.071 123.855 122.820 -0.060 0.000 1.898 98 A HA 0.327 4.647 4.320 -0.001 0.000 0.216 98 A C 2.806 180.356 177.584 -0.058 0.000 1.181 98 A CA 2.129 54.140 52.037 -0.044 0.000 0.620 98 A CB -0.723 18.271 19.000 -0.011 0.000 0.819 98 A HN 0.759 nan 8.150 nan 0.000 0.442 99 A N -0.067 122.732 122.820 -0.035 0.000 1.902 99 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 99 A C 2.104 179.731 177.584 0.072 0.000 1.181 99 A CA 1.467 53.497 52.037 -0.011 0.000 0.623 99 A CB -0.571 18.417 19.000 -0.020 0.000 0.818 99 A HN 0.490 nan 8.150 nan 0.000 0.443 100 I N -0.190 120.438 120.570 0.097 0.000 2.226 100 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 100 I C 1.735 178.007 176.117 0.258 0.000 1.100 100 I CA 1.396 62.861 61.300 0.275 0.000 1.374 100 I CB -0.398 37.668 38.000 0.109 0.000 1.057 100 I HN 0.233 nan 8.210 nan 0.000 0.413 101 D N 0.447 120.890 120.400 0.072 0.000 2.144 101 D HA -0.211 4.428 4.640 -0.001 0.000 0.200 101 D C 2.008 178.292 176.300 -0.026 0.000 0.978 101 D CA 1.067 55.087 54.000 0.034 0.000 0.833 101 D CB -0.130 40.657 40.800 -0.022 0.000 0.961 101 D HN 0.411 nan 8.370 nan 0.000 0.470 102 E N -0.636 119.464 120.200 -0.167 0.000 2.072 102 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 102 E C 1.256 177.610 176.600 -0.409 0.000 0.985 102 E CA 0.809 56.977 56.400 -0.385 0.000 0.801 102 E CB -0.003 29.274 29.700 -0.704 0.000 0.750 102 E HN 0.185 nan 8.360 nan 0.000 0.452 103 F N -1.414 118.540 119.950 0.006 0.000 2.754 103 F HA 0.185 4.712 4.527 -0.001 0.000 0.297 103 F C 0.904 176.393 175.800 -0.518 0.000 1.122 103 F CA 0.241 58.097 58.000 -0.240 0.000 1.400 103 F CB 0.352 39.170 39.000 -0.304 0.000 1.117 103 F HN 0.021 nan 8.300 nan 0.000 0.587 104 F N -1.648 118.388 119.950 0.144 0.000 2.871 104 F HA 0.452 4.978 4.527 -0.001 0.000 0.344 104 F C 1.829 177.652 175.800 0.039 0.000 1.078 104 F CA 0.309 58.366 58.000 0.096 0.000 1.149 104 F CB 0.539 39.597 39.000 0.096 0.000 1.087 104 F HN -0.022 nan 8.300 nan 0.000 0.557 105 G N 0.780 109.673 108.800 0.155 0.000 2.454 105 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.225 105 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.225 105 G C 0.309 175.250 174.900 0.069 0.000 1.138 105 G CA 0.265 45.412 45.100 0.078 0.000 0.667 105 G HN 0.860 nan 8.290 nan 0.000 0.512 106 S N -1.579 114.182 115.700 0.101 0.000 2.615 106 S HA 0.604 5.073 4.470 -0.001 0.000 0.268 106 S C 0.242 174.878 174.600 0.060 0.000 1.146 106 S CA 0.373 58.610 58.200 0.062 0.000 0.818 106 S CB 0.878 64.092 63.200 0.024 0.000 1.111 106 S HN 1.324 nan 8.310 nan 0.000 0.465 107 F N 1.597 121.465 119.950 -0.138 0.000 2.134 107 F HA 0.024 4.551 4.527 -0.001 0.000 0.299 107 F C 1.800 177.455 175.800 -0.242 0.000 1.097 107 F CA 2.001 59.859 58.000 -0.238 0.000 1.264 107 F CB -0.513 38.300 39.000 -0.312 0.000 1.001 107 F HN 0.723 nan 8.300 nan 0.000 0.479 108 D N 0.075 120.309 120.400 -0.277 0.000 2.144 108 D HA -0.186 4.453 4.640 -0.001 0.000 0.199 108 D C 1.747 177.877 176.300 -0.284 0.000 0.984 108 D CA 1.193 54.978 54.000 -0.360 0.000 0.834 108 D CB -0.309 40.387 40.800 -0.173 0.000 0.955 108 D HN 0.317 nan 8.370 nan 0.000 0.465 109 N N 0.665 119.280 118.700 -0.141 0.000 2.142 109 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 109 N C 1.771 177.247 175.510 -0.057 0.000 1.023 109 N CA 0.453 53.479 53.050 -0.040 0.000 0.852 109 N CB -0.406 38.122 38.487 0.068 0.000 0.998 109 N HN 0.192 nan 8.380 nan 0.000 0.424 110 M N 1.246 120.729 119.600 -0.195 0.000 2.117 110 M HA -0.100 4.379 4.480 -0.001 0.000 0.262 110 M C 1.588 177.697 176.300 -0.318 0.000 1.065 110 M CA 1.548 56.568 55.300 -0.468 0.000 1.114 110 M CB -0.376 31.765 32.600 -0.764 0.000 1.361 110 M HN -0.004 nan 8.290 nan 0.000 0.408 111 K N -0.206 119.881 120.400 -0.521 0.000 2.057 111 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 111 K C 2.003 178.535 176.600 -0.113 0.000 1.049 111 K CA 1.546 57.506 56.287 -0.546 0.000 0.931 111 K CB -0.200 31.619 32.500 -1.136 0.000 0.714 111 K HN 0.454 nan 8.250 nan 0.000 0.440 112 A N 1.034 123.776 122.820 -0.131 0.000 1.902 112 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 112 A C 2.075 179.704 177.584 0.075 0.000 1.181 112 A CA 1.617 53.645 52.037 -0.015 0.000 0.623 112 A CB -0.551 18.428 19.000 -0.035 0.000 0.818 112 A HN 0.398 nan 8.150 nan 0.000 0.443 113 Q N -1.860 117.997 119.800 0.096 0.000 2.079 113 Q HA -0.167 4.172 4.340 -0.001 0.000 0.200 113 Q C 1.872 177.976 176.000 0.174 0.000 0.974 113 Q CA 1.721 57.610 55.803 0.143 0.000 0.840 113 Q CB -0.256 28.610 28.738 0.214 0.000 0.898 113 Q HN 0.641 nan 8.270 nan 0.000 0.430 114 F N 0.629 120.631 119.950 0.087 0.000 2.134 114 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 114 F C 2.104 177.983 175.800 0.132 0.000 1.097 114 F CA 1.859 59.941 58.000 0.137 0.000 1.264 114 F CB -0.319 38.846 39.000 0.275 0.000 1.001 114 F HN 0.035 nan 8.300 nan 0.000 0.479 115 T N 0.246 115.056 114.554 0.427 0.000 2.777 115 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 115 T C 2.220 176.962 174.700 0.070 0.000 1.040 115 T CA 1.223 63.494 62.100 0.284 0.000 1.141 115 T CB -0.732 68.334 68.868 0.331 0.000 0.868 115 T HN 0.342 nan 8.240 nan 0.000 0.444 116 A N 1.490 124.346 122.820 0.061 0.000 1.902 116 A HA 0.132 4.452 4.320 -0.001 0.000 0.217 116 A C 2.620 180.185 177.584 -0.031 0.000 1.181 116 A CA 1.836 53.882 52.037 0.015 0.000 0.623 116 A CB -1.054 17.964 19.000 0.030 0.000 0.818 116 A HN 0.503 nan 8.150 nan 0.000 0.443 117 A N -0.327 122.453 122.820 -0.066 0.000 1.930 117 A HA 0.210 4.529 4.320 -0.001 0.000 0.217 117 A C 2.456 179.930 177.584 -0.184 0.000 1.175 117 A CA 1.930 53.894 52.037 -0.121 0.000 0.627 117 A CB -0.844 18.047 19.000 -0.180 0.000 0.815 117 A HN 0.984 nan 8.150 nan 0.000 0.443 118 A N -0.306 122.360 122.820 -0.256 0.000 1.897 118 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 118 A C 2.403 179.877 177.584 -0.183 0.000 1.181 118 A CA 2.315 54.183 52.037 -0.283 0.000 0.620 118 A CB -1.196 17.595 19.000 -0.349 0.000 0.821 118 A HN 0.732 nan 8.150 nan 0.000 0.443 119 T N -3.482 110.995 114.554 -0.129 0.000 3.043 119 T HA 0.161 4.510 4.350 -0.001 0.000 0.263 119 T C 1.600 176.255 174.700 -0.074 0.000 1.094 119 T CA 1.197 63.234 62.100 -0.104 0.000 1.127 119 T CB -0.207 68.616 68.868 -0.075 0.000 0.905 119 T HN 0.358 nan 8.240 nan 0.000 0.490 120 G N 1.095 109.858 108.800 -0.062 0.000 2.985 120 G HA2 0.296 4.256 3.960 -0.001 0.000 0.209 120 G HA3 0.296 4.256 3.960 -0.001 0.000 0.209 120 G C 0.510 175.382 174.900 -0.046 0.000 1.165 120 G CA -0.541 44.533 45.100 -0.043 0.000 0.776 120 G HN 0.572 nan 8.290 nan 0.000 0.541 121 I N 1.037 121.573 120.570 -0.057 0.000 2.752 121 I HA -0.031 4.139 4.170 -0.001 0.000 0.289 121 I C 0.216 176.270 176.117 -0.104 0.000 1.197 121 I CA 0.483 61.746 61.300 -0.061 0.000 1.432 121 I CB 0.685 38.650 38.000 -0.058 0.000 1.359 121 I HN 0.110 nan 8.210 nan 0.000 0.571 122 Q N 5.711 125.416 119.800 -0.158 0.000 2.569 122 Q HA 0.507 4.846 4.340 -0.001 0.000 0.226 122 Q C 0.393 176.248 176.000 -0.242 0.000 1.136 122 Q CA -0.247 55.448 55.803 -0.181 0.000 0.947 122 Q CB 1.185 29.812 28.738 -0.185 0.000 1.218 122 Q HN 0.961 nan 8.270 nan 0.000 0.547 123 G N 0.672 109.343 108.800 -0.214 0.000 2.352 123 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.324 123 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.324 123 G C -0.738 173.962 174.900 -0.334 0.000 1.249 123 G CA -1.023 43.916 45.100 -0.269 0.000 1.053 123 G HN 0.371 nan 8.290 nan 0.000 0.492 124 S N -0.102 115.286 115.700 -0.520 0.000 2.592 124 S HA 0.773 5.242 4.470 -0.001 0.000 0.271 124 S C 0.748 175.032 174.600 -0.527 0.000 1.326 124 S CA 0.819 58.498 58.200 -0.869 0.000 1.024 124 S CB 1.119 63.178 63.200 -1.901 0.000 0.921 124 S HN 2.133 nan 8.310 nan 0.000 0.527 125 G N 0.339 108.914 108.800 -0.376 0.000 2.340 125 G HA2 0.500 4.460 3.960 -0.001 0.000 0.299 125 G HA3 0.500 4.460 3.960 -0.001 0.000 0.299 125 G C -2.592 172.316 174.900 0.014 0.000 1.291 125 G CA -0.883 44.272 45.100 0.092 0.000 0.841 125 G HN 0.558 nan 8.290 nan 0.000 0.500 126 W N -0.429 120.894 121.300 0.038 0.000 3.033 126 W HA 0.745 5.404 4.660 -0.001 0.000 0.336 126 W C 0.054 176.325 176.519 -0.414 0.000 1.173 126 W CA -0.440 56.781 57.345 -0.206 0.000 1.185 126 W CB 2.429 31.716 29.460 -0.289 0.000 1.425 126 W HN 0.883 nan 8.180 nan 0.000 0.536 127 A N 1.785 124.406 122.820 -0.332 0.000 2.292 127 A HA 0.757 5.076 4.320 -0.001 0.000 0.319 127 A C -0.666 176.570 177.584 -0.580 0.000 1.206 127 A CA -0.479 51.154 52.037 -0.674 0.000 0.835 127 A CB 1.379 19.669 19.000 -1.182 0.000 1.164 127 A HN 0.419 nan 8.150 nan 0.000 0.505 128 S N 1.540 116.931 115.700 -0.515 0.000 2.548 128 S HA 0.566 5.035 4.470 -0.001 0.000 0.276 128 S C -1.556 173.111 174.600 0.110 0.000 1.129 128 S CA -0.466 57.594 58.200 -0.233 0.000 0.931 128 S CB 0.987 63.703 63.200 -0.807 0.000 1.068 128 S HN 0.942 nan 8.310 nan 0.000 0.480 129 L N 6.701 128.133 121.223 0.348 0.000 2.265 129 L HA 0.755 5.094 4.340 -0.001 0.000 0.289 129 L C -0.513 176.528 176.870 0.285 0.000 1.033 129 L CA -0.268 54.795 54.840 0.371 0.000 0.814 129 L CB 1.041 43.329 42.059 0.381 0.000 1.203 129 L HN 0.561 nan 8.230 nan 0.000 0.423 130 V N 2.273 122.350 119.914 0.272 0.000 3.074 130 V HA 0.593 4.713 4.120 -0.001 0.000 0.314 130 V C -1.011 175.266 176.094 0.305 0.000 1.117 130 V CA -0.933 61.528 62.300 0.268 0.000 1.014 130 V CB 1.894 33.846 31.823 0.215 0.000 1.057 130 V HN 0.889 nan 8.190 nan 0.000 0.438 131 W N 3.173 124.557 121.300 0.140 0.000 2.361 131 W HA 0.495 5.154 4.660 -0.001 0.000 0.309 131 W C -1.112 175.442 176.519 0.057 0.000 1.122 131 W CA -0.152 57.266 57.345 0.120 0.000 1.208 131 W CB 1.680 31.240 29.460 0.167 0.000 1.246 131 W HN 0.913 nan 8.180 nan 0.000 0.490 132 D N 7.951 127.914 120.400 -0.729 0.000 2.396 132 D HA 0.252 4.891 4.640 -0.001 0.000 0.225 132 D C -1.812 173.972 176.300 -0.860 0.000 1.121 132 D CA -2.475 51.170 54.000 -0.592 0.000 0.853 132 D CB 1.925 42.447 40.800 -0.463 0.000 1.043 132 D HN 0.062 nan 8.370 nan 0.000 0.500 133 P HA -0.105 nan 4.420 nan 0.000 0.218 133 P C 1.344 178.565 177.300 -0.132 0.000 1.149 133 P CA 0.257 63.273 63.100 -0.142 0.000 0.817 133 P CB 0.303 32.033 31.700 0.050 0.000 0.785 134 L N -0.473 120.654 121.223 -0.159 0.000 2.068 134 L HA 0.138 4.477 4.340 -0.001 0.000 0.204 134 L C 2.145 178.927 176.870 -0.146 0.000 1.076 134 L CA 2.139 56.911 54.840 -0.113 0.000 0.753 134 L CB -1.532 40.471 42.059 -0.093 0.000 0.910 134 L HN -0.056 nan 8.230 nan 0.000 0.439 135 G N -1.826 106.830 108.800 -0.239 0.000 2.777 135 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.211 135 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.211 135 G C 0.262 174.977 174.900 -0.309 0.000 1.149 135 G CA -0.122 44.833 45.100 -0.243 0.000 0.785 135 G HN 0.278 nan 8.290 nan 0.000 0.536 136 K N -0.110 120.013 120.400 -0.461 0.000 3.393 136 K HA -0.188 4.132 4.320 -0.001 0.000 0.272 136 K C 0.247 176.400 176.600 -0.746 0.000 1.004 136 K CA 1.248 57.247 56.287 -0.480 0.000 0.764 136 K CB -1.737 30.782 32.500 0.031 0.000 1.373 136 K HN 0.883 nan 8.250 nan 0.000 0.458 137 R N -1.599 118.068 120.500 -1.388 0.000 2.747 137 R HA 0.667 5.006 4.340 -0.001 0.000 0.272 137 R C -0.575 175.065 176.300 -1.101 0.000 1.032 137 R CA -1.169 54.018 56.100 -1.522 0.000 0.896 137 R CB 1.068 30.600 30.300 -1.280 0.000 1.253 137 R HN 0.023 nan 8.270 nan 0.000 0.461 138 I N 1.759 121.790 120.570 -0.899 0.000 2.336 138 I HA 0.385 4.554 4.170 -0.001 0.000 0.292 138 I C -0.663 175.403 176.117 -0.085 0.000 0.991 138 I CA -0.946 60.308 61.300 -0.076 0.000 1.227 138 I CB 1.506 39.752 38.000 0.409 0.000 1.366 138 I HN 0.512 nan 8.210 nan 0.000 0.466 139 N N 3.141 121.883 118.700 0.070 0.000 2.469 139 N HA 0.506 5.245 4.740 -0.001 0.000 0.286 139 N C -0.759 174.937 175.510 0.311 0.000 1.275 139 N CA -0.534 52.584 53.050 0.113 0.000 0.790 139 N CB 2.274 40.749 38.487 -0.020 0.000 1.446 139 N HN 0.538 nan 8.380 nan 0.000 0.501 140 T N -1.272 113.470 114.554 0.312 0.000 2.824 140 T HA 0.758 5.108 4.350 -0.001 0.000 0.280 140 T C -0.122 174.646 174.700 0.114 0.000 0.995 140 T CA -0.679 61.573 62.100 0.253 0.000 1.009 140 T CB 0.708 69.741 68.868 0.274 0.000 0.955 140 T HN 0.231 nan 8.240 nan 0.000 0.452 141 L N 1.706 122.954 121.223 0.042 0.000 2.354 141 L HA 0.552 4.891 4.340 -0.001 0.000 0.264 141 L C -0.216 176.616 176.870 -0.064 0.000 1.008 141 L CA -0.985 53.884 54.840 0.049 0.000 0.819 141 L CB 2.609 44.800 42.059 0.221 0.000 1.339 141 L HN 0.692 nan 8.230 nan 0.000 0.420 142 Q N 2.101 121.913 119.800 0.020 0.000 2.413 142 Q HA 0.392 4.731 4.340 -0.001 0.000 0.258 142 Q C -1.438 174.661 176.000 0.165 0.000 1.037 142 Q CA -0.704 55.111 55.803 0.019 0.000 0.764 142 Q CB 0.802 29.572 28.738 0.053 0.000 1.217 142 Q HN 0.320 nan 8.270 nan 0.000 0.490 143 F N 2.479 122.439 119.950 0.016 0.000 2.429 143 F HA 0.231 4.758 4.527 -0.001 0.000 0.348 143 F C -0.028 175.906 175.800 0.224 0.000 1.109 143 F CA -0.577 57.444 58.000 0.036 0.000 1.232 143 F CB 0.191 39.278 39.000 0.144 0.000 1.157 143 F HN 0.392 nan 8.300 nan 0.000 0.564 144 Y N 1.845 122.302 120.300 0.263 0.000 2.342 144 Y HA 0.301 4.851 4.550 -0.001 0.000 0.334 144 Y C 0.832 176.842 175.900 0.183 0.000 1.067 144 Y CA -1.408 56.771 58.100 0.132 0.000 1.128 144 Y CB 0.405 38.896 38.460 0.051 0.000 1.200 144 Y HN 0.634 nan 8.280 nan 0.000 0.464 145 D N 0.341 120.897 120.400 0.259 0.000 3.996 145 D HA -0.330 4.310 4.640 -0.001 0.000 0.140 145 D C 0.806 177.488 176.300 0.637 0.000 0.829 145 D CA 2.212 56.391 54.000 0.298 0.000 1.111 145 D CB -0.599 40.393 40.800 0.319 0.000 0.516 145 D HN 0.920 nan 8.370 nan 0.000 0.517 146 H N -0.493 118.933 119.070 0.593 0.000 3.091 146 H HA 0.167 4.723 4.556 -0.001 0.000 0.249 146 H C 1.272 176.577 175.328 -0.039 0.000 0.985 146 H CA 0.541 56.744 56.048 0.258 0.000 1.177 146 H CB 0.602 30.289 29.762 -0.125 0.000 1.456 146 H HN 0.230 nan 8.280 nan 0.000 0.467 147 Q N 0.886 120.769 119.800 0.139 0.000 2.159 147 Q HA 0.179 4.518 4.340 -0.001 0.000 0.217 147 Q C -0.704 175.242 176.000 -0.091 0.000 0.818 147 Q CA -0.120 55.656 55.803 -0.044 0.000 1.008 147 Q CB 0.435 29.201 28.738 0.046 0.000 1.148 147 Q HN 0.249 nan 8.270 nan 0.000 0.491 148 N N 1.463 120.133 118.700 -0.050 0.000 2.362 148 N HA 0.232 4.972 4.740 -0.001 0.000 0.299 148 N C -0.579 174.772 175.510 -0.265 0.000 1.170 148 N CA -0.570 52.429 53.050 -0.085 0.000 0.825 148 N CB 0.971 39.510 38.487 0.087 0.000 1.299 148 N HN 0.035 nan 8.380 nan 0.000 0.502 149 N N -0.320 118.189 118.700 -0.317 0.000 2.780 149 N HA -0.162 4.577 4.740 -0.001 0.000 0.247 149 N C -1.623 173.733 175.510 -0.257 0.000 1.076 149 N CA 0.617 53.418 53.050 -0.414 0.000 0.688 149 N CB -1.384 36.517 38.487 -0.978 0.000 0.957 149 N HN 0.602 nan 8.380 nan 0.000 0.551 150 L N -3.094 117.982 121.223 -0.246 0.000 2.505 150 L HA 0.901 5.240 4.340 -0.001 0.000 0.259 150 L C -2.476 174.300 176.870 -0.156 0.000 0.952 150 L CA -1.672 53.045 54.840 -0.205 0.000 0.840 150 L CB 1.538 43.326 42.059 -0.451 0.000 1.358 150 L HN -0.236 nan 8.230 nan 0.000 0.409 151 P HA 0.510 nan 4.420 nan 0.000 0.278 151 P C -0.527 176.726 177.300 -0.079 0.000 1.238 151 P CA -0.269 62.784 63.100 -0.078 0.000 0.794 151 P CB 1.308 32.972 31.700 -0.060 0.000 0.955 152 A N 1.565 124.345 122.820 -0.067 0.000 2.445 152 A HA 0.464 4.783 4.320 -0.001 0.000 0.242 152 A C 1.428 178.990 177.584 -0.036 0.000 1.075 152 A CA 0.588 52.592 52.037 -0.056 0.000 0.777 152 A CB -0.968 18.006 19.000 -0.042 0.000 1.013 152 A HN 0.918 nan 8.150 nan 0.000 0.493 153 G N 0.785 109.572 108.800 -0.022 0.000 2.199 153 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.254 153 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.254 153 G C 0.503 175.419 174.900 0.026 0.000 0.982 153 G CA 0.375 45.478 45.100 0.005 0.000 0.632 153 G HN 1.279 nan 8.290 nan 0.000 0.529 154 S N 0.617 116.324 115.700 0.012 0.000 2.516 154 S HA 0.484 4.953 4.470 -0.001 0.000 0.282 154 S C 0.536 175.197 174.600 0.102 0.000 1.286 154 S CA 0.160 58.392 58.200 0.053 0.000 1.066 154 S CB 0.804 64.036 63.200 0.054 0.000 0.884 154 S HN 0.392 nan 8.310 nan 0.000 0.491 155 I N 6.113 126.789 120.570 0.176 0.000 2.328 155 I HA 0.276 4.446 4.170 -0.001 0.000 0.287 155 I C -2.063 174.182 176.117 0.214 0.000 1.012 155 I CA -2.539 58.877 61.300 0.193 0.000 1.195 155 I CB 1.408 39.561 38.000 0.255 0.000 1.350 155 I HN 0.328 nan 8.210 nan 0.000 0.464 156 P HA 0.111 nan 4.420 nan 0.000 0.271 156 P C 0.032 177.431 177.300 0.164 0.000 1.216 156 P CA 0.039 63.232 63.100 0.155 0.000 0.771 156 P CB 1.667 33.419 31.700 0.086 0.000 0.864 157 L N 2.008 123.350 121.223 0.197 0.000 2.526 157 L HA 0.305 4.644 4.340 -0.001 0.000 0.210 157 L C 0.686 177.652 176.870 0.160 0.000 1.048 157 L CA 0.328 55.291 54.840 0.205 0.000 0.852 157 L CB 0.080 42.305 42.059 0.276 0.000 1.128 157 L HN 0.267 nan 8.230 nan 0.000 0.482 158 L N 0.397 121.727 121.223 0.178 0.000 2.470 158 L HA 0.457 4.796 4.340 -0.001 0.000 0.268 158 L C -1.471 175.562 176.870 0.272 0.000 0.964 158 L CA -0.034 54.906 54.840 0.166 0.000 0.839 158 L CB 1.937 44.039 42.059 0.072 0.000 1.276 158 L HN 0.033 nan 8.230 nan 0.000 0.403 159 Q N 4.093 124.083 119.800 0.316 0.000 2.397 159 Q HA 0.649 4.988 4.340 -0.001 0.000 0.275 159 Q C -1.782 174.462 176.000 0.407 0.000 1.090 159 Q CA -1.012 54.981 55.803 0.317 0.000 0.809 159 Q CB 3.295 32.109 28.738 0.126 0.000 1.362 159 Q HN 0.588 nan 8.270 nan 0.000 0.431 160 L N 1.928 123.214 121.223 0.104 0.000 2.372 160 L HA 0.381 4.720 4.340 -0.001 0.000 0.274 160 L C -1.154 175.331 176.870 -0.642 0.000 0.988 160 L CA -0.409 54.161 54.840 -0.450 0.000 0.833 160 L CB 1.557 43.004 42.059 -1.019 0.000 1.236 160 L HN 0.481 nan 8.230 nan 0.000 0.410 161 D N 5.243 124.888 120.400 -1.258 0.000 2.358 161 D HA 0.130 4.769 4.640 -0.001 0.000 0.258 161 D C 0.384 176.234 176.300 -0.750 0.000 1.223 161 D CA 0.063 52.992 54.000 -1.784 0.000 0.886 161 D CB 0.836 40.524 40.800 -1.854 0.000 1.120 161 D HN 0.478 nan 8.370 nan 0.000 0.482 162 M N 3.010 122.239 119.600 -0.617 0.000 2.475 162 M HA 0.125 4.605 4.480 -0.001 0.000 0.283 162 M C -0.555 175.718 176.300 -0.045 0.000 1.165 162 M CA -0.479 54.715 55.300 -0.176 0.000 0.976 162 M CB -0.638 31.848 32.600 -0.192 0.000 1.428 162 M HN 0.325 nan 8.290 nan 0.000 0.495 163 W N 1.637 122.603 121.300 -0.556 0.000 2.170 163 W HA 0.109 4.769 4.660 -0.001 0.000 0.336 163 W C 1.495 177.602 176.519 -0.688 0.000 1.283 163 W CA -0.005 56.984 57.345 -0.595 0.000 1.224 163 W CB 0.367 29.288 29.460 -0.897 0.000 1.132 163 W HN 0.300 nan 8.180 nan 0.000 0.571 164 E N 0.434 120.370 120.200 -0.439 0.000 2.160 164 E HA -0.288 4.062 4.350 -0.001 0.000 0.195 164 E C 1.948 178.108 176.600 -0.734 0.000 0.991 164 E CA 1.638 57.551 56.400 -0.812 0.000 0.810 164 E CB -0.267 29.131 29.700 -0.502 0.000 0.742 164 E HN 0.627 nan 8.360 nan 0.000 0.466 165 H N -0.589 118.276 119.070 -0.341 0.000 2.489 165 H HA 0.115 4.670 4.556 -0.001 0.000 0.293 165 H C 1.806 176.889 175.328 -0.409 0.000 1.066 165 H CA 0.859 56.712 56.048 -0.326 0.000 1.305 165 H CB -0.004 29.510 29.762 -0.413 0.000 1.386 165 H HN 0.128 nan 8.280 nan 0.000 0.551 166 A N 0.981 123.483 122.820 -0.530 0.000 2.067 166 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 166 A C 1.615 179.068 177.584 -0.218 0.000 1.156 166 A CA 0.944 52.790 52.037 -0.317 0.000 0.683 166 A CB -0.561 18.272 19.000 -0.278 0.000 0.808 166 A HN 0.621 nan 8.150 nan 0.000 0.455 167 F N -6.542 113.187 119.950 -0.369 0.000 2.912 167 F HA 0.361 4.888 4.527 -0.001 0.000 0.357 167 F C 1.444 177.225 175.800 -0.033 0.000 1.003 167 F CA -0.661 57.134 58.000 -0.342 0.000 1.132 167 F CB -0.144 38.290 39.000 -0.943 0.000 1.055 167 F HN -0.023 nan 8.300 nan 0.000 0.572 168 Y N 2.031 122.039 120.300 -0.487 0.000 2.114 168 Y HA -0.197 4.352 4.550 -0.001 0.000 0.282 168 Y C 2.200 178.081 175.900 -0.032 0.000 1.165 168 Y CA 2.442 60.408 58.100 -0.223 0.000 1.148 168 Y CB -0.337 37.927 38.460 -0.328 0.000 0.972 168 Y HN 0.146 nan 8.280 nan 0.000 0.504 169 L N -0.445 120.835 121.223 0.094 0.000 2.187 169 L HA -0.264 4.075 4.340 -0.001 0.000 0.213 169 L C 2.397 179.261 176.870 -0.010 0.000 1.100 169 L CA 1.813 56.692 54.840 0.065 0.000 0.765 169 L CB -0.339 41.767 42.059 0.079 0.000 0.904 169 L HN 0.374 nan 8.230 nan 0.000 0.437 170 Q N -1.582 118.198 119.800 -0.034 0.000 2.462 170 Q HA -0.042 4.298 4.340 -0.001 0.000 0.224 170 Q C 1.501 177.287 176.000 -0.356 0.000 0.911 170 Q CA 0.343 56.025 55.803 -0.203 0.000 0.925 170 Q CB 0.328 28.916 28.738 -0.251 0.000 1.063 170 Q HN 0.425 nan 8.270 nan 0.000 0.572 171 Y N 0.425 120.752 120.300 0.046 0.000 2.458 171 Y HA 0.221 4.770 4.550 -0.001 0.000 0.256 171 Y C 0.476 176.328 175.900 -0.079 0.000 1.159 171 Y CA -0.147 57.978 58.100 0.042 0.000 1.261 171 Y CB 0.650 39.189 38.460 0.132 0.000 1.119 171 Y HN -0.005 nan 8.280 nan 0.000 0.524 172 K N 0.289 120.565 120.400 -0.207 0.000 1.844 172 K HA -0.317 4.002 4.320 -0.001 0.000 0.160 172 K C 1.013 177.245 176.600 -0.614 0.000 1.448 172 K CA 1.805 57.650 56.287 -0.737 0.000 0.446 172 K CB -1.461 30.829 32.500 -0.351 0.000 0.635 172 K HN 0.422 nan 8.250 nan 0.000 0.848 173 N N 0.957 119.493 118.700 -0.275 0.000 2.494 173 N HA -0.038 4.702 4.740 -0.001 0.000 0.182 173 N C 0.157 175.730 175.510 0.105 0.000 1.076 173 N CA 1.024 54.127 53.050 0.087 0.000 0.908 173 N CB 0.027 38.587 38.487 0.122 0.000 0.967 173 N HN 0.180 nan 8.380 nan 0.000 0.449 174 V N 3.174 123.122 119.914 0.057 0.000 2.157 174 V HA 0.012 4.131 4.120 -0.001 0.000 0.241 174 V C 1.703 177.755 176.094 -0.070 0.000 1.349 174 V CA -0.248 62.070 62.300 0.030 0.000 1.319 174 V CB -0.619 31.247 31.823 0.073 0.000 1.421 174 V HN 0.385 nan 8.190 nan 0.000 0.501 175 K N 1.950 122.218 120.400 -0.219 0.000 2.209 175 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 175 K C 2.008 178.429 176.600 -0.298 0.000 1.048 175 K CA 1.548 57.516 56.287 -0.533 0.000 0.940 175 K CB -0.294 31.877 32.500 -0.549 0.000 0.729 175 K HN 0.519 nan 8.250 nan 0.000 0.451 176 G N 1.816 110.523 108.800 -0.155 0.000 2.418 176 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 176 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 176 G C 0.925 175.774 174.900 -0.085 0.000 1.158 176 G CA 1.009 46.055 45.100 -0.090 0.000 0.771 176 G HN 0.262 nan 8.290 nan 0.000 0.545 177 D N -0.702 119.652 120.400 -0.077 0.000 2.144 177 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 177 D C 1.919 177.994 176.300 -0.375 0.000 0.978 177 D CA 0.657 54.620 54.000 -0.062 0.000 0.833 177 D CB -0.324 40.566 40.800 0.151 0.000 0.961 177 D HN 0.384 nan 8.370 nan 0.000 0.470 178 Y N 1.694 121.492 120.300 -0.837 0.000 2.145 178 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 178 Y C 2.080 177.727 175.900 -0.422 0.000 1.145 178 Y CA 1.067 58.527 58.100 -1.067 0.000 1.148 178 Y CB -0.537 37.427 38.460 -0.827 0.000 0.981 178 Y HN -0.189 nan 8.280 nan 0.000 0.507 179 V N 1.419 121.031 119.914 -0.503 0.000 2.343 179 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 179 V C 2.603 178.636 176.094 -0.101 0.000 1.051 179 V CA 2.233 64.274 62.300 -0.432 0.000 1.036 179 V CB -0.732 30.952 31.823 -0.233 0.000 0.654 179 V HN 0.309 nan 8.190 nan 0.000 0.451 180 K N 0.303 120.721 120.400 0.030 0.000 2.057 180 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 180 K C 2.330 179.043 176.600 0.190 0.000 1.049 180 K CA 1.954 58.365 56.287 0.207 0.000 0.931 180 K CB -0.290 32.289 32.500 0.133 0.000 0.714 180 K HN 0.485 nan 8.250 nan 0.000 0.440 181 S N 0.021 115.784 115.700 0.105 0.000 2.387 181 S HA -0.140 4.330 4.470 -0.001 0.000 0.226 181 S C 1.346 175.999 174.600 0.089 0.000 1.026 181 S CA 1.071 59.403 58.200 0.221 0.000 0.972 181 S CB -0.390 63.044 63.200 0.390 0.000 0.814 181 S HN 0.538 nan 8.310 nan 0.000 0.477 182 W N 1.351 122.510 121.300 -0.235 0.000 2.342 182 W HA -0.150 4.509 4.660 -0.001 0.000 0.297 182 W C 1.387 177.720 176.519 -0.310 0.000 1.213 182 W CA 1.048 58.190 57.345 -0.339 0.000 1.251 182 W CB -0.589 28.488 29.460 -0.639 0.000 1.136 182 W HN 0.334 nan 8.180 nan 0.000 0.526 183 W N 0.937 122.109 121.300 -0.212 0.000 2.364 183 W HA -0.244 4.415 4.660 -0.001 0.000 0.281 183 W C 2.265 178.531 176.519 -0.422 0.000 1.219 183 W CA 1.162 58.283 57.345 -0.373 0.000 1.220 183 W CB -0.743 28.666 29.460 -0.086 0.000 1.127 183 W HN -0.136 nan 8.180 nan 0.000 0.556 184 N N 0.187 118.738 118.700 -0.249 0.000 2.309 184 N HA -0.116 4.623 4.740 -0.001 0.000 0.182 184 N C 1.466 176.695 175.510 -0.469 0.000 1.018 184 N CA 1.886 54.667 53.050 -0.449 0.000 0.876 184 N CB -0.292 37.561 38.487 -1.056 0.000 0.972 184 N HN 0.212 nan 8.380 nan 0.000 0.434 185 V N -1.912 117.688 119.914 -0.524 0.000 3.376 185 V HA 0.258 4.377 4.120 -0.001 0.000 0.313 185 V C 0.623 176.383 176.094 -0.556 0.000 1.393 185 V CA -0.309 61.724 62.300 -0.445 0.000 1.125 185 V CB -0.173 31.459 31.823 -0.319 0.000 1.037 185 V HN -0.243 nan 8.190 nan 0.000 0.440 186 V N 2.619 122.098 119.914 -0.724 0.000 2.521 186 V HA 0.083 4.203 4.120 -0.001 0.000 0.286 186 V C 0.791 176.470 176.094 -0.692 0.000 1.034 186 V CA 0.314 62.067 62.300 -0.911 0.000 1.045 186 V CB 0.407 31.473 31.823 -1.263 0.000 0.974 186 V HN 0.733 nan 8.190 nan 0.000 0.480 187 N N 3.929 122.313 118.700 -0.525 0.000 2.663 187 N HA 0.098 4.837 4.740 -0.001 0.000 0.250 187 N C 0.566 175.910 175.510 -0.276 0.000 1.129 187 N CA -0.439 52.442 53.050 -0.282 0.000 0.995 187 N CB 0.207 38.611 38.487 -0.138 0.000 1.324 187 N HN 0.753 nan 8.380 nan 0.000 0.512 188 W N 1.575 122.831 121.300 -0.073 0.000 2.468 188 W HA -0.092 4.568 4.660 -0.001 0.000 0.262 188 W C 1.478 177.981 176.519 -0.026 0.000 1.241 188 W CA -0.177 57.134 57.345 -0.057 0.000 1.232 188 W CB 0.241 29.641 29.460 -0.099 0.000 1.124 188 W HN 0.529 nan 8.180 nan 0.000 0.597 189 D N -0.273 120.212 120.400 0.142 0.000 2.149 189 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 189 D C 1.537 177.889 176.300 0.086 0.000 0.972 189 D CA 1.661 55.723 54.000 0.103 0.000 0.835 189 D CB -0.559 40.279 40.800 0.064 0.000 0.966 189 D HN 0.211 nan 8.370 nan 0.000 0.476 190 D N 0.024 120.455 120.400 0.052 0.000 2.117 190 D HA -0.116 4.524 4.640 -0.001 0.000 0.198 190 D C 1.999 178.344 176.300 0.074 0.000 0.982 190 D CA 0.754 54.784 54.000 0.049 0.000 0.828 190 D CB 0.216 41.030 40.800 0.024 0.000 0.967 190 D HN -0.084 nan 8.370 nan 0.000 0.464 191 V N 0.767 120.725 119.914 0.075 0.000 2.407 191 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 191 V C 2.579 178.803 176.094 0.217 0.000 1.055 191 V CA 1.665 64.048 62.300 0.137 0.000 1.049 191 V CB -0.971 30.941 31.823 0.149 0.000 0.662 191 V HN 0.347 nan 8.190 nan 0.000 0.455 192 A N -0.046 122.906 122.820 0.219 0.000 1.902 192 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 192 A C 2.171 179.875 177.584 0.201 0.000 1.181 192 A CA 2.067 54.245 52.037 0.234 0.000 0.623 192 A CB -0.546 18.560 19.000 0.178 0.000 0.818 192 A HN 0.448 nan 8.150 nan 0.000 0.443 193 L N -0.049 121.253 121.223 0.130 0.000 2.017 193 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 193 L C 2.460 179.373 176.870 0.071 0.000 1.073 193 L CA 1.978 56.866 54.840 0.079 0.000 0.745 193 L CB -0.607 41.487 42.059 0.059 0.000 0.894 193 L HN 0.354 nan 8.230 nan 0.000 0.432 194 R N -1.539 119.023 120.500 0.104 0.000 2.105 194 R HA -0.215 4.124 4.340 -0.001 0.000 0.239 194 R C 2.240 178.605 176.300 0.107 0.000 1.135 194 R CA 1.769 57.928 56.100 0.098 0.000 0.967 194 R CB -0.743 29.633 30.300 0.126 0.000 0.861 194 R HN 0.382 nan 8.270 nan 0.000 0.442 195 F N 1.602 121.552 119.950 -0.000 0.000 2.134 195 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 195 F C 2.131 177.830 175.800 -0.168 0.000 1.097 195 F CA 1.399 59.360 58.000 -0.065 0.000 1.264 195 F CB -0.368 38.644 39.000 0.019 0.000 1.001 195 F HN -0.155 nan 8.300 nan 0.000 0.479 196 S N 0.151 115.703 115.700 -0.246 0.000 2.368 196 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 196 S C 1.798 176.207 174.600 -0.319 0.000 1.030 196 S CA 1.719 59.712 58.200 -0.344 0.000 0.999 196 S CB -0.419 62.703 63.200 -0.129 0.000 0.844 196 S HN 0.552 nan 8.310 nan 0.000 0.459 197 E N 0.875 120.956 120.200 -0.200 0.000 2.230 197 E HA 0.149 4.498 4.350 -0.001 0.000 0.192 197 E C 2.214 178.702 176.600 -0.185 0.000 0.987 197 E CA 0.592 56.901 56.400 -0.152 0.000 0.841 197 E CB -0.126 29.533 29.700 -0.068 0.000 0.783 197 E HN 0.491 nan 8.360 nan 0.000 0.481 198 A N 2.262 124.935 122.820 -0.245 0.000 1.929 198 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 198 A C 2.047 179.296 177.584 -0.558 0.000 1.176 198 A CA 0.858 52.741 52.037 -0.256 0.000 0.628 198 A CB -0.473 18.450 19.000 -0.129 0.000 0.816 198 A HN 0.178 nan 8.150 nan 0.000 0.444 199 R N 0.139 120.058 120.500 -0.968 0.000 2.343 199 R HA 0.105 4.445 4.340 -0.001 0.000 0.202 199 R C -0.081 175.997 176.300 -0.370 0.000 1.023 199 R CA 0.810 56.248 56.100 -1.103 0.000 1.084 199 R CB -0.575 28.841 30.300 -1.475 0.000 0.956 199 R HN 0.203 nan 8.270 nan 0.000 0.478 200 V N 0.184 119.968 119.914 -0.218 0.000 3.577 200 V HA 0.318 4.438 4.120 -0.001 0.000 0.294 200 V C 0.727 176.834 176.094 0.020 0.000 1.317 200 V CA 0.541 62.792 62.300 -0.082 0.000 1.169 200 V CB -0.499 31.276 31.823 -0.081 0.000 1.011 200 V HN 0.564 nan 8.190 nan 0.000 0.426 201 A N 0.000 122.886 122.820 0.111 0.000 2.254 201 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 201 A CA 0.000 52.143 52.037 0.176 0.000 0.836 201 A CB 0.000 19.078 19.000 0.130 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486