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 1y7h_1_B DATA FIRST_RESID 2 DATA SEQUENCE KEGKHFVLVH GACHGGWSWY KLKPLLEAAG HKVTALDLAA SGTDLRKIEE DATA SEQUENCE LRTLYDYTLP LXELXESLSA DEKVILVGHS LGGXNLGLAX EKYPQKIYAA DATA SEQUENCE VFLAAFXPDS VHNSSFVLEQ YNERTPAENW LDTQFLPYGS PEEPLTSXFF DATA SEQUENCE GPKFLAHKLY QLCSPEDLAL ASSLVRPSSL FXEDLSKAKY FTDERFGSVK DATA SEQUENCE RVYIVCTEDK GIPEEFQRWQ IDNIGVTEAI EIKGADHXAX LCEPQKLCAS DATA SEQUENCE LLEIAHKYN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.620 176.600 0.033 0.000 0.988 2 K CA 0.000 56.301 56.287 0.024 0.000 0.838 2 K CB 0.000 32.513 32.500 0.022 0.000 1.064 3 E N -0.448 119.773 120.200 0.036 0.000 2.369 3 E HA 0.672 5.022 4.350 -0.000 0.000 0.270 3 E C -0.403 176.237 176.600 0.068 0.000 0.909 3 E CA 0.419 56.847 56.400 0.047 0.000 0.775 3 E CB 2.137 31.855 29.700 0.029 0.000 1.270 3 E HN 1.053 nan 8.360 nan 0.000 0.445 4 G N 2.100 110.969 108.800 0.115 0.000 2.409 4 G HA2 0.131 4.091 3.960 -0.000 0.000 0.421 4 G HA3 0.131 4.091 3.960 -0.000 0.000 0.421 4 G C -1.353 173.745 174.900 0.329 0.000 1.259 4 G CA -0.394 44.840 45.100 0.224 0.000 1.011 4 G HN 0.533 nan 8.290 nan 0.000 0.497 5 K N -0.701 119.994 120.400 0.491 0.000 2.607 5 K HA 0.379 4.699 4.320 -0.000 0.000 0.287 5 K C -1.494 175.191 176.600 0.141 0.000 0.996 5 K CA -0.767 55.590 56.287 0.116 0.000 0.876 5 K CB 2.083 34.384 32.500 -0.332 0.000 1.496 5 K HN 0.848 nan 8.250 nan 0.000 0.415 6 H N 1.390 120.382 119.070 -0.131 0.000 2.539 6 H HA 0.436 4.992 4.556 -0.000 0.000 0.332 6 H C -1.207 173.994 175.328 -0.210 0.000 1.031 6 H CA -0.602 55.407 56.048 -0.065 0.000 1.206 6 H CB 0.609 30.339 29.762 -0.053 0.000 1.446 6 H HN 0.273 nan 8.280 nan 0.000 0.496 7 F N 4.291 124.291 119.950 0.083 0.000 2.421 7 F HA 0.302 4.829 4.527 -0.000 0.000 0.337 7 F C -0.263 175.382 175.800 -0.258 0.000 1.105 7 F CA -0.825 57.085 58.000 -0.150 0.000 1.049 7 F CB 1.730 40.647 39.000 -0.138 0.000 1.139 7 F HN 0.224 nan 8.300 nan 0.000 0.479 8 V N 5.271 125.054 119.914 -0.218 0.000 2.357 8 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 8 V C -0.209 175.666 176.094 -0.365 0.000 1.018 8 V CA -0.754 61.367 62.300 -0.298 0.000 0.841 8 V CB 1.218 32.834 31.823 -0.345 0.000 0.991 8 V HN 0.518 nan 8.190 nan 0.000 0.437 9 L N 5.507 126.418 121.223 -0.520 0.000 2.282 9 L HA 0.656 4.996 4.340 -0.000 0.000 0.288 9 L C -0.616 175.866 176.870 -0.647 0.000 1.033 9 L CA -0.688 53.545 54.840 -1.013 0.000 0.807 9 L CB 1.703 42.639 42.059 -1.871 0.000 1.209 9 L HN 0.342 nan 8.230 nan 0.000 0.423 10 V N 2.360 122.079 119.914 -0.325 0.000 2.380 10 V HA 0.190 4.310 4.120 -0.000 0.000 0.286 10 V C 0.025 176.289 176.094 0.283 0.000 1.015 10 V CA -0.856 61.408 62.300 -0.060 0.000 0.834 10 V CB 0.980 32.706 31.823 -0.162 0.000 1.009 10 V HN 0.870 nan 8.190 nan 0.000 0.428 11 H N 2.798 122.200 119.070 0.552 0.000 2.540 11 H HA 0.592 5.148 4.556 -0.000 0.000 0.383 11 H C 0.635 176.152 175.328 0.314 0.000 1.859 11 H CA 0.509 56.782 56.048 0.374 0.000 1.451 11 H CB 0.381 30.239 29.762 0.161 0.000 1.584 11 H HN 0.649 nan 8.280 nan 0.000 0.575 12 G N -1.724 107.367 108.800 0.485 0.000 2.887 12 G HA2 0.549 4.509 3.960 -0.000 0.000 0.277 12 G HA3 0.549 4.509 3.960 -0.000 0.000 0.277 12 G C -0.694 174.573 174.900 0.610 0.000 1.346 12 G CA -0.901 44.485 45.100 0.478 0.000 1.058 12 G HN 0.951 nan 8.290 nan 0.000 0.535 13 A N -1.847 121.298 122.820 0.541 0.000 2.531 13 A HA 0.418 4.738 4.320 -0.000 0.000 0.236 13 A C 1.321 179.153 177.584 0.413 0.000 1.062 13 A CA 0.796 53.088 52.037 0.426 0.000 0.760 13 A CB -0.758 18.397 19.000 0.258 0.000 0.995 13 A HN 1.818 nan 8.150 nan 0.000 0.501 14 C N 0.278 119.725 119.300 0.245 0.000 4.593 14 C HA -0.140 4.320 4.460 -0.000 0.000 0.263 14 C C 0.783 175.942 174.990 0.282 0.000 1.378 14 C CA 1.432 60.563 59.018 0.189 0.000 1.666 14 C CB -3.321 24.366 27.740 -0.088 0.000 1.603 14 C HN 1.072 nan 8.230 nan 0.000 0.704 15 H N -1.192 117.999 119.070 0.202 0.000 3.160 15 H HA 0.792 5.348 4.556 -0.000 0.000 0.297 15 H C 0.666 175.685 175.328 -0.514 0.000 1.605 15 H CA 0.746 56.770 56.048 -0.040 0.000 1.418 15 H CB 0.751 30.421 29.762 -0.154 0.000 1.846 15 H HN 0.411 nan 8.280 nan 0.000 0.754 16 G N -1.882 106.371 108.800 -0.911 0.000 2.706 16 G HA2 0.387 4.347 3.960 -0.000 0.000 0.307 16 G HA3 0.387 4.347 3.960 -0.000 0.000 0.307 16 G C 0.619 175.135 174.900 -0.641 0.000 1.307 16 G CA -0.247 44.225 45.100 -1.046 0.000 0.790 16 G HN 0.710 nan 8.290 nan 0.000 0.503 17 G N -0.201 108.556 108.800 -0.072 0.000 2.443 17 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.219 17 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.219 17 G C 1.514 176.547 174.900 0.222 0.000 1.131 17 G CA 1.510 46.754 45.100 0.240 0.000 0.775 17 G HN 0.690 nan 8.290 nan 0.000 0.547 18 W N 0.750 122.166 121.300 0.193 0.000 2.342 18 W HA -0.092 4.568 4.660 -0.000 0.000 0.297 18 W C 2.075 178.744 176.519 0.250 0.000 1.213 18 W CA 0.769 58.226 57.345 0.187 0.000 1.251 18 W CB -1.415 28.097 29.460 0.086 0.000 1.136 18 W HN 0.248 nan 8.180 nan 0.000 0.526 19 S N 0.957 116.322 115.700 -0.558 0.000 2.413 19 S HA -0.239 4.231 4.470 -0.000 0.000 0.237 19 S C 0.958 175.322 174.600 -0.394 0.000 1.044 19 S CA 2.290 60.101 58.200 -0.649 0.000 1.024 19 S CB -0.670 61.883 63.200 -1.078 0.000 0.829 19 S HN 0.473 nan 8.310 nan 0.000 0.475 20 W N 0.951 122.229 121.300 -0.037 0.000 3.400 20 W HA 0.275 4.935 4.660 -0.000 0.000 0.347 20 W C 1.398 177.932 176.519 0.025 0.000 1.218 20 W CA -0.719 56.598 57.345 -0.047 0.000 1.837 20 W CB -1.007 28.424 29.460 -0.050 0.000 1.067 20 W HN 0.523 nan 8.180 nan 0.000 0.701 21 Y N 0.558 120.974 120.300 0.194 0.000 2.465 21 Y HA -0.104 4.446 4.550 -0.000 0.000 0.289 21 Y C 1.631 177.599 175.900 0.113 0.000 1.150 21 Y CA 1.290 59.489 58.100 0.166 0.000 1.293 21 Y CB -0.468 38.106 38.460 0.190 0.000 0.977 21 Y HN -0.054 nan 8.280 nan 0.000 0.556 22 K N -0.540 119.587 120.400 -0.454 0.000 2.334 22 K HA 0.110 4.430 4.320 -0.000 0.000 0.195 22 K C 1.554 178.072 176.600 -0.137 0.000 1.045 22 K CA 0.605 56.662 56.287 -0.382 0.000 1.004 22 K CB 0.137 32.307 32.500 -0.550 0.000 0.837 22 K HN 0.328 nan 8.250 nan 0.000 0.510 23 L N 1.461 122.647 121.223 -0.062 0.000 2.221 23 L HA 0.062 4.402 4.340 -0.000 0.000 0.202 23 L C 2.075 178.947 176.870 0.003 0.000 1.074 23 L CA 1.596 56.430 54.840 -0.009 0.000 0.795 23 L CB -0.186 41.919 42.059 0.076 0.000 0.960 23 L HN -0.125 nan 8.230 nan 0.000 0.458 24 K N -0.021 120.414 120.400 0.059 0.000 2.034 24 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 24 K C -0.616 176.000 176.600 0.026 0.000 1.051 24 K CA 2.398 58.712 56.287 0.045 0.000 0.931 24 K CB -1.095 31.468 32.500 0.105 0.000 0.715 24 K HN 0.294 nan 8.250 nan 0.000 0.446 25 P HA -0.151 nan 4.420 nan 0.000 0.218 25 P C 0.960 178.264 177.300 0.006 0.000 1.148 25 P CA 0.960 64.079 63.100 0.031 0.000 0.822 25 P CB 0.094 31.821 31.700 0.045 0.000 0.784 26 L N -1.298 119.918 121.223 -0.011 0.000 2.005 26 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 26 L C 2.518 179.369 176.870 -0.033 0.000 1.072 26 L CA 1.694 56.519 54.840 -0.026 0.000 0.744 26 L CB -1.735 40.300 42.059 -0.041 0.000 0.895 26 L HN -0.087 nan 8.230 nan 0.000 0.433 27 L N -0.748 120.434 121.223 -0.069 0.000 2.012 27 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 27 L C 2.516 179.406 176.870 0.034 0.000 1.073 27 L CA 1.456 56.246 54.840 -0.084 0.000 0.748 27 L CB -0.634 41.261 42.059 -0.272 0.000 0.891 27 L HN 0.392 nan 8.230 nan 0.000 0.431 28 E N 0.138 120.351 120.200 0.023 0.000 2.153 28 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 28 E C 2.235 178.833 176.600 -0.004 0.000 0.988 28 E CA 1.041 57.461 56.400 0.033 0.000 0.811 28 E CB -0.190 29.528 29.700 0.030 0.000 0.746 28 E HN 0.515 nan 8.360 nan 0.000 0.466 29 A N 1.374 124.189 122.820 -0.009 0.000 2.076 29 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 29 A C 2.259 179.814 177.584 -0.047 0.000 1.160 29 A CA 1.482 53.507 52.037 -0.021 0.000 0.653 29 A CB -0.322 18.669 19.000 -0.014 0.000 0.801 29 A HN 0.270 nan 8.150 nan 0.000 0.455 30 A N -1.988 120.793 122.820 -0.065 0.000 2.218 30 A HA 0.439 4.759 4.320 -0.000 0.000 0.209 30 A C 1.581 178.973 177.584 -0.319 0.000 1.168 30 A CA 1.091 53.044 52.037 -0.139 0.000 0.804 30 A CB -0.590 18.374 19.000 -0.060 0.000 0.834 30 A HN 1.856 nan 8.150 nan 0.000 0.482 31 G N -0.606 108.048 108.800 -0.245 0.000 2.167 31 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.194 31 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.194 31 G C -0.229 174.531 174.900 -0.233 0.000 1.027 31 G CA 0.041 45.006 45.100 -0.224 0.000 0.717 31 G HN 0.611 nan 8.290 nan 0.000 0.501 32 H N -0.607 118.523 119.070 0.100 0.000 2.651 32 H HA 0.630 5.186 4.556 -0.000 0.000 0.353 32 H C 0.276 175.682 175.328 0.129 0.000 1.178 32 H CA -0.492 55.658 56.048 0.171 0.000 1.224 32 H CB 1.828 31.806 29.762 0.360 0.000 1.702 32 H HN 0.301 nan 8.280 nan 0.000 0.550 33 K N 0.860 121.432 120.400 0.286 0.000 2.143 33 K HA 0.507 4.827 4.320 -0.000 0.000 0.272 33 K C -1.222 175.530 176.600 0.253 0.000 1.001 33 K CA -0.439 55.903 56.287 0.093 0.000 0.915 33 K CB 0.769 33.132 32.500 -0.228 0.000 1.047 33 K HN 0.251 nan 8.250 nan 0.000 0.458 34 V N 2.371 122.372 119.914 0.146 0.000 2.925 34 V HA 0.445 4.565 4.120 -0.000 0.000 0.311 34 V C -1.082 175.085 176.094 0.122 0.000 1.104 34 V CA -0.850 61.554 62.300 0.173 0.000 0.954 34 V CB 2.437 34.302 31.823 0.070 0.000 1.022 34 V HN 0.921 nan 8.190 nan 0.000 0.427 35 T N 2.980 117.593 114.554 0.099 0.000 2.985 35 T HA 0.489 4.839 4.350 -0.000 0.000 0.315 35 T C -0.037 174.621 174.700 -0.071 0.000 1.001 35 T CA -0.152 61.981 62.100 0.055 0.000 1.016 35 T CB 1.342 70.292 68.868 0.137 0.000 0.993 35 T HN 0.909 nan 8.240 nan 0.000 0.454 36 A N 4.391 127.193 122.820 -0.030 0.000 3.004 36 A HA 0.547 4.867 4.320 -0.000 0.000 0.286 36 A C 0.655 178.286 177.584 0.079 0.000 1.632 36 A CA -0.662 51.358 52.037 -0.030 0.000 1.339 36 A CB -1.051 18.043 19.000 0.157 0.000 1.136 36 A HN 0.826 nan 8.150 nan 0.000 0.577 37 L N -1.373 119.865 121.223 0.025 0.000 2.479 37 L HA 0.492 4.832 4.340 -0.000 0.000 0.270 37 L C -0.358 176.637 176.870 0.208 0.000 1.236 37 L CA 0.181 55.065 54.840 0.074 0.000 0.823 37 L CB 0.165 42.217 42.059 -0.012 0.000 1.098 37 L HN 0.262 nan 8.230 nan 0.000 0.500 38 D N 1.346 121.855 120.400 0.182 0.000 2.464 38 D HA 0.456 5.096 4.640 -0.000 0.000 0.243 38 D C -0.127 176.310 176.300 0.228 0.000 1.104 38 D CA -0.166 53.989 54.000 0.258 0.000 0.883 38 D CB 0.570 41.474 40.800 0.173 0.000 1.050 38 D HN 0.594 nan 8.370 nan 0.000 0.524 39 L N 1.075 122.494 121.223 0.326 0.000 2.472 39 L HA 0.222 4.562 4.340 -0.000 0.000 0.273 39 L C 1.170 178.128 176.870 0.148 0.000 1.254 39 L CA -0.521 54.329 54.840 0.017 0.000 0.823 39 L CB 0.199 42.014 42.059 -0.407 0.000 1.096 39 L HN 0.315 nan 8.230 nan 0.000 0.521 40 A N 1.622 124.508 122.820 0.110 0.000 2.520 40 A HA 0.356 4.676 4.320 -0.000 0.000 0.235 40 A C 1.077 178.873 177.584 0.354 0.000 1.065 40 A CA 0.351 52.526 52.037 0.229 0.000 0.764 40 A CB -0.114 19.020 19.000 0.225 0.000 1.002 40 A HN 1.448 nan 8.150 nan 0.000 0.502 41 A N 1.535 124.489 122.820 0.223 0.000 2.847 41 A HA -0.088 4.232 4.320 -0.000 0.000 0.263 41 A C 0.646 178.347 177.584 0.195 0.000 1.391 41 A CA 1.289 53.428 52.037 0.170 0.000 0.866 41 A CB -2.281 16.804 19.000 0.142 0.000 1.057 41 A HN 1.590 nan 8.150 nan 0.000 0.673 42 S N -1.962 113.877 115.700 0.232 0.000 2.566 42 S HA 0.752 5.222 4.470 -0.000 0.000 0.298 42 S C 1.281 175.975 174.600 0.157 0.000 1.083 42 S CA 0.278 58.604 58.200 0.210 0.000 0.978 42 S CB 1.736 65.112 63.200 0.294 0.000 1.073 42 S HN 2.325 nan 8.310 nan 0.000 0.491 43 G N 2.349 111.258 108.800 0.181 0.000 2.686 43 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.329 43 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.329 43 G C 0.903 175.902 174.900 0.165 0.000 1.187 43 G CA 1.358 46.619 45.100 0.268 0.000 0.965 43 G HN 1.376 nan 8.290 nan 0.000 0.549 44 T N -1.475 113.163 114.554 0.140 0.000 3.054 44 T HA 0.424 4.774 4.350 -0.000 0.000 0.255 44 T C 0.457 175.203 174.700 0.076 0.000 1.035 44 T CA 1.018 63.170 62.100 0.088 0.000 0.941 44 T CB 0.421 69.335 68.868 0.077 0.000 1.026 44 T HN 0.612 nan 8.240 nan 0.000 0.533 45 D N 1.254 121.711 120.400 0.095 0.000 2.434 45 D HA 0.125 4.765 4.640 -0.000 0.000 0.252 45 D C 0.966 177.305 176.300 0.065 0.000 1.185 45 D CA -0.051 54.000 54.000 0.085 0.000 0.886 45 D CB 0.487 41.353 40.800 0.109 0.000 1.148 45 D HN 0.185 nan 8.370 nan 0.000 0.483 46 L N 2.919 124.172 121.223 0.050 0.000 2.622 46 L HA 0.045 4.385 4.340 -0.000 0.000 0.233 46 L C 1.187 178.077 176.870 0.032 0.000 1.156 46 L CA 0.369 55.229 54.840 0.034 0.000 0.866 46 L CB -0.274 41.801 42.059 0.027 0.000 0.980 46 L HN 0.291 nan 8.230 nan 0.000 0.448 47 R N 0.501 121.030 120.500 0.049 0.000 2.438 47 R HA 0.181 4.521 4.340 -0.000 0.000 0.287 47 R C 0.009 176.328 176.300 0.033 0.000 1.077 47 R CA -0.347 55.782 56.100 0.050 0.000 1.034 47 R CB 0.679 31.026 30.300 0.077 0.000 0.993 47 R HN -0.102 nan 8.270 nan 0.000 0.459 48 K N 1.949 122.354 120.400 0.008 0.000 2.154 48 K HA 0.037 4.357 4.320 -0.000 0.000 0.264 48 K C 1.026 177.595 176.600 -0.052 0.000 1.008 48 K CA -0.263 56.001 56.287 -0.039 0.000 0.937 48 K CB 0.547 33.014 32.500 -0.056 0.000 1.002 48 K HN 0.428 nan 8.250 nan 0.000 0.469 49 I N 1.832 122.321 120.570 -0.134 0.000 2.361 49 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 49 I C 0.748 176.683 176.117 -0.303 0.000 1.133 49 I CA 1.641 62.821 61.300 -0.200 0.000 1.413 49 I CB -0.067 37.739 38.000 -0.324 0.000 1.073 49 I HN 0.617 nan 8.210 nan 0.000 0.424 50 E N 0.680 120.673 120.200 -0.345 0.000 2.515 50 E HA -0.141 4.209 4.350 -0.000 0.000 0.201 50 E C 1.661 178.302 176.600 0.068 0.000 1.071 50 E CA 0.677 56.919 56.400 -0.263 0.000 0.880 50 E CB -0.267 29.345 29.700 -0.147 0.000 0.828 50 E HN 0.634 nan 8.360 nan 0.000 0.540 51 E N -0.067 120.166 120.200 0.056 0.000 2.447 51 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 51 E C -0.081 176.627 176.600 0.180 0.000 1.028 51 E CA -0.008 56.461 56.400 0.114 0.000 0.876 51 E CB 0.308 30.058 29.700 0.084 0.000 0.885 51 E HN 0.224 nan 8.360 nan 0.000 0.500 52 L N 1.447 122.808 121.223 0.230 0.000 2.260 52 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 52 L C 0.850 177.968 176.870 0.414 0.000 1.057 52 L CA -0.355 54.686 54.840 0.335 0.000 0.811 52 L CB 0.904 43.220 42.059 0.428 0.000 1.184 52 L HN -0.138 nan 8.230 nan 0.000 0.429 53 R N 0.648 121.348 120.500 0.333 0.000 2.265 53 R HA 0.104 4.444 4.340 -0.000 0.000 0.194 53 R C 0.494 176.990 176.300 0.326 0.000 0.931 53 R CA 0.384 56.650 56.100 0.277 0.000 1.032 53 R CB 0.421 30.829 30.300 0.181 0.000 0.980 53 R HN 0.823 nan 8.270 nan 0.000 0.497 54 T N -4.250 110.516 114.554 0.352 0.000 2.816 54 T HA 0.198 4.548 4.350 -0.000 0.000 0.299 54 T C 0.477 175.100 174.700 -0.129 0.000 1.230 54 T CA -0.856 61.395 62.100 0.252 0.000 1.007 54 T CB 0.849 69.848 68.868 0.219 0.000 1.289 54 T HN -0.080 nan 8.240 nan 0.000 0.508 55 L N 0.373 121.365 121.223 -0.384 0.000 2.187 55 L HA 0.067 4.407 4.340 -0.000 0.000 0.213 55 L C 2.077 178.773 176.870 -0.290 0.000 1.100 55 L CA 1.699 56.107 54.840 -0.719 0.000 0.765 55 L CB -1.218 40.571 42.059 -0.449 0.000 0.904 55 L HN 0.822 nan 8.230 nan 0.000 0.437 56 Y N 0.118 120.321 120.300 -0.161 0.000 2.200 56 Y HA -0.229 4.321 4.550 -0.000 0.000 0.290 56 Y C 2.205 178.114 175.900 0.014 0.000 1.137 56 Y CA 1.954 60.038 58.100 -0.028 0.000 1.163 56 Y CB -0.216 38.302 38.460 0.096 0.000 0.988 56 Y HN 0.271 nan 8.280 nan 0.000 0.518 57 D N -0.792 119.703 120.400 0.158 0.000 2.149 57 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 57 D C 1.825 178.171 176.300 0.077 0.000 0.990 57 D CA 1.524 55.606 54.000 0.136 0.000 0.839 57 D CB -0.630 40.307 40.800 0.228 0.000 0.948 57 D HN 0.470 nan 8.370 nan 0.000 0.460 58 Y N 1.381 121.622 120.300 -0.099 0.000 2.263 58 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 58 Y C 1.802 177.639 175.900 -0.105 0.000 1.130 58 Y CA 1.303 59.365 58.100 -0.063 0.000 1.179 58 Y CB -0.376 37.998 38.460 -0.143 0.000 0.998 58 Y HN -0.126 nan 8.280 nan 0.000 0.532 59 T N 1.516 115.895 114.554 -0.292 0.000 3.219 59 T HA 0.014 4.364 4.350 -0.000 0.000 0.249 59 T C 1.714 176.200 174.700 -0.356 0.000 1.099 59 T CA 0.417 62.295 62.100 -0.369 0.000 0.988 59 T CB -0.341 68.361 68.868 -0.277 0.000 0.999 59 T HN 0.207 nan 8.240 nan 0.000 0.550 60 L N 2.527 123.542 121.223 -0.346 0.000 1.990 60 L HA -0.008 4.332 4.340 -0.000 0.000 0.213 60 L C -0.854 175.911 176.870 -0.175 0.000 1.072 60 L CA 2.166 56.819 54.840 -0.312 0.000 0.755 60 L CB -1.249 40.708 42.059 -0.170 0.000 0.889 60 L HN 0.087 nan 8.230 nan 0.000 0.432 61 P HA -0.142 nan 4.420 nan 0.000 0.214 61 P C 0.832 178.072 177.300 -0.100 0.000 1.163 61 P CA 0.903 63.955 63.100 -0.081 0.000 0.883 61 P CB -0.198 31.471 31.700 -0.051 0.000 0.788 68 S N 0.920 116.530 115.700 -0.149 0.000 2.634 68 S HA 0.357 4.827 4.470 -0.000 0.000 0.221 68 S C 0.380 174.929 174.600 -0.085 0.000 0.952 68 S CA -0.165 57.985 58.200 -0.083 0.000 0.930 68 S CB -0.107 63.061 63.200 -0.054 0.000 0.780 68 S HN 0.197 nan 8.310 nan 0.000 0.498 69 L N 1.588 122.731 121.223 -0.134 0.000 2.350 69 L HA 0.341 4.681 4.340 -0.000 0.000 0.275 69 L C 0.660 177.486 176.870 -0.074 0.000 1.099 69 L CA -0.441 54.337 54.840 -0.104 0.000 0.808 69 L CB 0.972 42.936 42.059 -0.158 0.000 1.149 69 L HN 0.061 nan 8.230 nan 0.000 0.442 70 S N 1.072 116.743 115.700 -0.048 0.000 2.600 70 S HA 0.150 4.620 4.470 -0.000 0.000 0.265 70 S C 1.236 175.813 174.600 -0.039 0.000 1.325 70 S CA 0.004 58.183 58.200 -0.034 0.000 1.002 70 S CB 1.523 64.709 63.200 -0.023 0.000 0.921 70 S HN 0.767 nan 8.310 nan 0.000 0.554 71 A N 1.511 124.316 122.820 -0.024 0.000 1.948 71 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 71 A C 1.363 178.927 177.584 -0.034 0.000 1.177 71 A CA 2.027 54.051 52.037 -0.022 0.000 0.636 71 A CB -0.430 18.564 19.000 -0.010 0.000 0.815 71 A HN 0.884 nan 8.150 nan 0.000 0.449 72 D N -1.539 118.841 120.400 -0.034 0.000 2.571 72 D HA 0.089 4.729 4.640 -0.000 0.000 0.239 72 D C 0.040 176.308 176.300 -0.052 0.000 1.267 72 D CA -0.177 53.799 54.000 -0.039 0.000 0.823 72 D CB -0.308 40.484 40.800 -0.014 0.000 1.056 72 D HN 0.511 nan 8.370 nan 0.000 0.494 73 E N 1.643 121.804 120.200 -0.065 0.000 2.079 73 E HA 0.108 4.458 4.350 -0.000 0.000 0.252 73 E C -0.251 176.270 176.600 -0.132 0.000 0.992 73 E CA -0.598 55.766 56.400 -0.060 0.000 0.829 73 E CB 0.461 30.145 29.700 -0.025 0.000 1.158 73 E HN -0.070 nan 8.360 nan 0.000 0.435 74 K N 0.901 121.162 120.400 -0.231 0.000 2.117 74 K HA 0.410 4.730 4.320 -0.000 0.000 0.240 74 K C 0.220 176.625 176.600 -0.324 0.000 1.031 74 K CA -0.498 55.522 56.287 -0.445 0.000 0.909 74 K CB 1.279 33.120 32.500 -1.098 0.000 1.097 74 K HN 0.363 nan 8.250 nan 0.000 0.492 75 V N -2.902 116.788 119.914 -0.373 0.000 3.216 75 V HA 0.542 4.662 4.120 -0.000 0.000 0.302 75 V C -0.844 175.079 176.094 -0.285 0.000 1.286 75 V CA -1.134 60.966 62.300 -0.332 0.000 1.048 75 V CB 1.834 33.388 31.823 -0.449 0.000 1.081 75 V HN 0.594 nan 8.190 nan 0.000 0.442 76 I N 2.840 123.191 120.570 -0.365 0.000 2.354 76 I HA 0.422 4.592 4.170 -0.000 0.000 0.286 76 I C -0.392 175.562 176.117 -0.271 0.000 1.007 76 I CA -0.453 60.649 61.300 -0.331 0.000 1.167 76 I CB 1.536 39.186 38.000 -0.583 0.000 1.320 76 I HN 0.474 nan 8.210 nan 0.000 0.458 77 L N 7.033 128.104 121.223 -0.255 0.000 2.349 77 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 77 L C -0.511 176.187 176.870 -0.286 0.000 1.115 77 L CA -0.506 54.170 54.840 -0.275 0.000 0.820 77 L CB 1.462 43.349 42.059 -0.286 0.000 1.135 77 L HN 0.330 nan 8.230 nan 0.000 0.445 78 V N 2.887 122.629 119.914 -0.287 0.000 2.398 78 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 78 V C 0.338 176.308 176.094 -0.207 0.000 1.014 78 V CA -0.591 61.556 62.300 -0.255 0.000 0.838 78 V CB 1.409 33.096 31.823 -0.227 0.000 1.018 78 V HN 0.858 nan 8.190 nan 0.000 0.432 79 G N 2.288 110.947 108.800 -0.235 0.000 2.343 79 G HA2 0.529 4.489 3.960 -0.000 0.000 0.319 79 G HA3 0.529 4.489 3.960 -0.000 0.000 0.319 79 G C -0.882 174.078 174.900 0.100 0.000 1.126 79 G CA -0.293 44.771 45.100 -0.060 0.000 0.889 79 G HN 0.733 nan 8.290 nan 0.000 0.457 80 H N 2.238 121.386 119.070 0.130 0.000 2.481 80 H HA 0.503 5.059 4.556 -0.000 0.000 0.333 80 H C 0.695 176.036 175.328 0.022 0.000 1.066 80 H CA 0.428 56.488 56.048 0.020 0.000 1.209 80 H CB 1.728 31.438 29.762 -0.087 0.000 1.445 80 H HN 0.779 nan 8.280 nan 0.000 0.488 81 S N 3.213 118.529 115.700 -0.640 0.000 4.155 81 S HA -0.339 4.131 4.470 -0.000 0.000 0.604 81 S C 1.157 175.801 174.600 0.074 0.000 1.871 81 S CA 1.448 59.449 58.200 -0.332 0.000 4.248 81 S CB -1.379 61.720 63.200 -0.169 0.000 0.206 81 S HN 0.618 nan 8.310 nan 0.000 0.460 82 L N 3.231 124.649 121.223 0.325 0.000 2.554 82 L HA 0.454 4.794 4.340 -0.000 0.000 0.226 82 L C 2.196 179.289 176.870 0.372 0.000 1.137 82 L CA 2.068 57.207 54.840 0.499 0.000 0.863 82 L CB -0.948 41.423 42.059 0.519 0.000 0.985 82 L HN 0.671 nan 8.230 nan 0.000 0.451 83 G N -0.338 108.620 108.800 0.263 0.000 2.498 83 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 83 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 83 G C 0.945 175.956 174.900 0.184 0.000 1.119 83 G CA 0.378 45.580 45.100 0.170 0.000 0.766 83 G HN 0.575 nan 8.290 nan 0.000 0.552 87 L N 2.012 123.273 121.223 0.064 0.000 2.043 87 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 87 L C 2.423 179.372 176.870 0.133 0.000 1.075 87 L CA 2.348 57.206 54.840 0.031 0.000 0.752 87 L CB -1.164 40.841 42.059 -0.090 0.000 0.891 87 L HN 0.450 nan 8.230 nan 0.000 0.432 88 G N -0.686 108.214 108.800 0.168 0.000 2.529 88 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 88 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 88 G C 1.564 176.667 174.900 0.338 0.000 1.177 88 G CA 1.102 46.205 45.100 0.005 0.000 0.773 88 G HN 0.276 nan 8.290 nan 0.000 0.573 89 L N 1.627 123.096 121.223 0.410 0.000 2.013 89 L HA 0.131 4.471 4.340 -0.000 0.000 0.212 89 L C 2.558 179.608 176.870 0.300 0.000 1.073 89 L CA 1.074 56.146 54.840 0.387 0.000 0.753 89 L CB -1.157 41.023 42.059 0.201 0.000 0.890 89 L HN 0.354 nan 8.230 nan 0.000 0.432 93 K N -0.276 120.136 120.400 0.021 0.000 2.098 93 K HA 0.151 4.471 4.320 -0.000 0.000 0.203 93 K C 0.069 176.330 176.600 -0.566 0.000 1.051 93 K CA 0.966 57.058 56.287 -0.325 0.000 0.957 93 K CB 0.166 32.386 32.500 -0.467 0.000 0.738 93 K HN 0.191 nan 8.250 nan 0.000 0.447 94 Y N 0.831 121.157 120.300 0.044 0.000 2.480 94 Y HA 0.200 4.750 4.550 -0.000 0.000 0.356 94 Y C -1.753 174.131 175.900 -0.027 0.000 0.922 94 Y CA -1.948 56.151 58.100 -0.001 0.000 1.146 94 Y CB 0.855 39.300 38.460 -0.024 0.000 1.185 94 Y HN 0.035 nan 8.280 nan 0.000 0.624 95 P HA -0.274 nan 4.420 nan 0.000 0.216 95 P C 1.228 178.522 177.300 -0.010 0.000 1.153 95 P CA 1.782 64.891 63.100 0.015 0.000 0.858 95 P CB 0.405 32.110 31.700 0.008 0.000 0.789 96 Q N 0.527 120.327 119.800 -0.001 0.000 2.435 96 Q HA -0.053 4.287 4.340 -0.000 0.000 0.207 96 Q C 1.210 177.164 176.000 -0.077 0.000 0.956 96 Q CA 1.050 56.834 55.803 -0.031 0.000 0.917 96 Q CB -0.415 28.313 28.738 -0.016 0.000 0.997 96 Q HN 0.274 nan 8.270 nan 0.000 0.497 97 K N 0.727 121.098 120.400 -0.047 0.000 2.469 97 K HA 0.340 4.660 4.320 -0.000 0.000 0.201 97 K C -0.242 176.238 176.600 -0.199 0.000 1.028 97 K CA 0.020 56.237 56.287 -0.116 0.000 1.170 97 K CB 0.399 32.870 32.500 -0.048 0.000 0.874 97 K HN 0.199 nan 8.250 nan 0.000 0.507 98 I N -0.351 120.105 120.570 -0.189 0.000 2.533 98 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 98 I C 0.325 176.339 176.117 -0.172 0.000 1.056 98 I CA -0.811 60.368 61.300 -0.201 0.000 1.057 98 I CB 1.553 39.471 38.000 -0.136 0.000 1.240 98 I HN 0.011 nan 8.210 nan 0.000 0.423 99 Y N 4.180 124.388 120.300 -0.154 0.000 2.337 99 Y HA 0.298 4.848 4.550 -0.000 0.000 0.293 99 Y C 1.124 176.929 175.900 -0.159 0.000 1.123 99 Y CA 0.350 58.371 58.100 -0.131 0.000 1.201 99 Y CB 0.467 38.838 38.460 -0.147 0.000 1.011 99 Y HN 0.707 nan 8.280 nan 0.000 0.545 100 A N -0.657 122.122 122.820 -0.068 0.000 2.594 100 A HA 0.607 4.927 4.320 -0.000 0.000 0.301 100 A C -1.652 175.781 177.584 -0.253 0.000 1.022 100 A CA -0.396 51.500 52.037 -0.236 0.000 0.738 100 A CB -0.333 18.374 19.000 -0.488 0.000 1.263 100 A HN 0.103 nan 8.150 nan 0.000 0.409 101 A N 1.119 123.780 122.820 -0.265 0.000 2.289 101 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 101 A C -0.325 177.030 177.584 -0.382 0.000 1.208 101 A CA -0.358 51.473 52.037 -0.344 0.000 0.845 101 A CB 0.449 19.265 19.000 -0.306 0.000 1.125 101 A HN 1.649 nan 8.150 nan 0.000 0.517 102 V N 2.800 122.427 119.914 -0.479 0.000 2.417 102 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 102 V C -1.053 174.718 176.094 -0.538 0.000 1.024 102 V CA -0.189 61.909 62.300 -0.338 0.000 0.861 102 V CB 1.001 32.723 31.823 -0.168 0.000 0.985 102 V HN 0.707 nan 8.190 nan 0.000 0.436 103 F N 5.188 125.034 119.950 -0.174 0.000 2.311 103 F HA 0.474 5.001 4.527 -0.000 0.000 0.371 103 F C -0.105 175.339 175.800 -0.594 0.000 1.083 103 F CA -0.564 57.240 58.000 -0.327 0.000 1.113 103 F CB 1.352 40.169 39.000 -0.305 0.000 1.349 103 F HN 0.318 nan 8.300 nan 0.000 0.470 104 L N 4.383 125.471 121.223 -0.225 0.000 2.295 104 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 104 L C 0.845 177.548 176.870 -0.278 0.000 1.079 104 L CA -0.220 54.498 54.840 -0.202 0.000 0.830 104 L CB 0.043 42.095 42.059 -0.011 0.000 1.200 104 L HN 0.768 nan 8.230 nan 0.000 0.438 105 A N 3.754 126.370 122.820 -0.341 0.000 2.462 105 A HA 0.055 4.375 4.320 -0.000 0.000 0.294 105 A C 0.608 178.032 177.584 -0.266 0.000 1.461 105 A CA 1.201 53.125 52.037 -0.188 0.000 0.765 105 A CB -1.971 16.956 19.000 -0.122 0.000 1.071 105 A HN 1.541 nan 8.150 nan 0.000 0.401 106 A N -0.690 121.969 122.820 -0.269 0.000 2.443 106 A HA 0.974 5.294 4.320 -0.000 0.000 0.278 106 A C -0.124 177.423 177.584 -0.061 0.000 1.252 106 A CA -0.686 51.231 52.037 -0.200 0.000 0.816 106 A CB 0.710 19.716 19.000 0.010 0.000 1.369 106 A HN 0.806 nan 8.150 nan 0.000 0.446 110 D N -1.943 118.436 120.400 -0.035 0.000 2.677 110 D HA 0.347 4.987 4.640 -0.000 0.000 0.298 110 D C -0.605 175.627 176.300 -0.114 0.000 1.250 110 D CA -0.031 53.981 54.000 0.020 0.000 0.888 110 D CB 0.662 41.535 40.800 0.123 0.000 1.397 110 D HN 0.354 nan 8.370 nan 0.000 0.461 111 S N -0.870 114.859 115.700 0.048 0.000 2.562 111 S HA 0.445 4.915 4.470 -0.000 0.000 0.246 111 S C 0.512 175.106 174.600 -0.010 0.000 1.056 111 S CA -0.242 57.999 58.200 0.068 0.000 1.042 111 S CB -0.332 63.001 63.200 0.223 0.000 0.822 111 S HN 0.344 nan 8.310 nan 0.000 0.465 112 V N -0.075 119.763 119.914 -0.127 0.000 3.102 112 V HA 0.256 4.376 4.120 -0.000 0.000 0.225 112 V C 0.773 176.672 176.094 -0.326 0.000 1.301 112 V CA 0.290 62.423 62.300 -0.277 0.000 1.308 112 V CB -0.515 31.017 31.823 -0.484 0.000 1.129 112 V HN 0.555 nan 8.190 nan 0.000 0.502 113 H N 0.826 119.805 119.070 -0.152 0.000 2.490 113 H HA 0.286 4.842 4.556 -0.000 0.000 0.354 113 H C -0.013 175.274 175.328 -0.068 0.000 1.365 113 H CA -0.470 55.417 56.048 -0.269 0.000 1.413 113 H CB 0.298 29.613 29.762 -0.746 0.000 1.631 113 H HN 0.284 nan 8.280 nan 0.000 0.607 114 N N -0.378 118.406 118.700 0.140 0.000 2.479 114 N HA -0.068 4.672 4.740 -0.000 0.000 0.257 114 N C 0.732 176.379 175.510 0.229 0.000 1.232 114 N CA -0.188 52.958 53.050 0.160 0.000 0.920 114 N CB 0.703 39.297 38.487 0.178 0.000 1.105 114 N HN 0.350 nan 8.380 nan 0.000 0.444 115 S N 0.621 116.413 115.700 0.154 0.000 2.400 115 S HA -0.163 4.307 4.470 -0.000 0.000 0.232 115 S C 1.498 176.250 174.600 0.253 0.000 1.025 115 S CA 1.483 59.791 58.200 0.180 0.000 0.993 115 S CB -0.164 63.040 63.200 0.006 0.000 0.808 115 S HN 0.778 nan 8.310 nan 0.000 0.478 116 S N 0.348 116.180 115.700 0.220 0.000 2.614 116 S HA 0.227 4.697 4.470 -0.000 0.000 0.230 116 S C 1.116 175.855 174.600 0.233 0.000 0.952 116 S CA -0.549 57.766 58.200 0.192 0.000 0.949 116 S CB -0.538 62.741 63.200 0.131 0.000 0.786 116 S HN 0.389 nan 8.310 nan 0.000 0.478 117 F N 2.724 122.768 119.950 0.156 0.000 2.095 117 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 117 F C 1.962 177.893 175.800 0.218 0.000 1.104 117 F CA 1.557 59.657 58.000 0.166 0.000 1.232 117 F CB -0.590 38.524 39.000 0.190 0.000 0.987 117 F HN 0.144 nan 8.300 nan 0.000 0.475 118 V N 0.915 120.995 119.914 0.276 0.000 2.295 118 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 118 V C 2.539 178.750 176.094 0.195 0.000 1.049 118 V CA 2.020 64.495 62.300 0.292 0.000 1.024 118 V CB -0.913 31.179 31.823 0.449 0.000 0.648 118 V HN 0.397 nan 8.190 nan 0.000 0.447 119 L N -0.470 120.765 121.223 0.019 0.000 2.362 119 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 119 L C 2.489 179.318 176.870 -0.067 0.000 1.134 119 L CA 1.230 55.961 54.840 -0.182 0.000 0.807 119 L CB -0.403 41.523 42.059 -0.221 0.000 0.927 119 L HN 0.462 nan 8.230 nan 0.000 0.447 120 E N -0.903 119.265 120.200 -0.054 0.000 2.060 120 E HA -0.147 4.203 4.350 -0.000 0.000 0.189 120 E C 2.209 178.708 176.600 -0.167 0.000 0.974 120 E CA 0.428 56.780 56.400 -0.080 0.000 0.808 120 E CB 0.146 29.824 29.700 -0.036 0.000 0.768 120 E HN 0.392 nan 8.360 nan 0.000 0.453 121 Q N 0.151 119.789 119.800 -0.271 0.000 2.050 121 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 121 Q C 2.072 177.818 176.000 -0.424 0.000 0.980 121 Q CA 1.374 56.948 55.803 -0.382 0.000 0.840 121 Q CB -0.688 27.696 28.738 -0.590 0.000 0.898 121 Q HN 0.384 nan 8.270 nan 0.000 0.424 122 Y N 2.220 122.151 120.300 -0.615 0.000 2.030 122 Y HA -0.350 4.200 4.550 -0.000 0.000 0.274 122 Y C 1.950 177.555 175.900 -0.491 0.000 1.153 122 Y CA 2.161 59.635 58.100 -1.044 0.000 1.115 122 Y CB -0.651 37.324 38.460 -0.808 0.000 0.969 122 Y HN 0.168 nan 8.280 nan 0.000 0.488 123 N N 0.322 118.865 118.700 -0.262 0.000 2.011 123 N HA -0.248 4.492 4.740 -0.000 0.000 0.199 123 N C 1.804 177.143 175.510 -0.285 0.000 1.047 123 N CA 2.252 55.182 53.050 -0.200 0.000 0.863 123 N CB -0.418 38.047 38.487 -0.038 0.000 1.056 123 N HN 0.527 nan 8.380 nan 0.000 0.427 124 E N -0.039 120.014 120.200 -0.244 0.000 2.114 124 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 124 E C 2.119 178.565 176.600 -0.257 0.000 1.008 124 E CA 1.139 57.412 56.400 -0.213 0.000 0.810 124 E CB -0.009 29.583 29.700 -0.181 0.000 0.739 124 E HN 0.328 nan 8.360 nan 0.000 0.456 125 R N 0.076 120.356 120.500 -0.367 0.000 2.062 125 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 125 R C 0.783 176.869 176.300 -0.356 0.000 1.136 125 R CA 0.959 56.848 56.100 -0.352 0.000 0.948 125 R CB -0.319 29.731 30.300 -0.417 0.000 0.845 125 R HN 0.027 nan 8.270 nan 0.000 0.430 126 T N 4.550 118.782 114.554 -0.537 0.000 2.769 126 T HA 0.107 4.457 4.350 -0.000 0.000 0.293 126 T C -2.187 172.342 174.700 -0.284 0.000 0.931 126 T CA -0.987 60.816 62.100 -0.496 0.000 1.139 126 T CB 1.131 69.477 68.868 -0.870 0.000 0.881 126 T HN 0.150 nan 8.240 nan 0.000 0.532 127 P HA 0.188 nan 4.420 nan 0.000 0.271 127 P C 0.217 177.514 177.300 -0.005 0.000 1.218 127 P CA -0.415 62.634 63.100 -0.084 0.000 0.780 127 P CB 0.718 32.376 31.700 -0.069 0.000 0.901 128 A N 2.564 125.430 122.820 0.077 0.000 2.276 128 A HA -0.113 4.207 4.320 -0.000 0.000 0.205 128 A C 1.419 179.143 177.584 0.233 0.000 1.234 128 A CA 1.011 53.190 52.037 0.237 0.000 0.797 128 A CB -0.894 18.179 19.000 0.121 0.000 0.769 128 A HN 0.535 nan 8.150 nan 0.000 0.491 129 E N -0.581 119.691 120.200 0.120 0.000 2.307 129 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 129 E C 1.616 178.285 176.600 0.115 0.000 0.975 129 E CA 0.465 56.931 56.400 0.110 0.000 0.878 129 E CB -0.206 29.525 29.700 0.052 0.000 0.845 129 E HN 0.696 nan 8.360 nan 0.000 0.488 130 N N 0.169 118.886 118.700 0.029 0.000 2.104 130 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 130 N C 1.096 176.714 175.510 0.181 0.000 1.024 130 N CA 1.047 54.096 53.050 -0.002 0.000 0.853 130 N CB -0.209 38.160 38.487 -0.197 0.000 1.008 130 N HN 0.261 nan 8.380 nan 0.000 0.424 131 W N 1.987 123.412 121.300 0.209 0.000 2.389 131 W HA -0.051 4.609 4.660 -0.000 0.000 0.267 131 W C 1.363 177.927 176.519 0.075 0.000 1.219 131 W CA -0.032 57.310 57.345 -0.006 0.000 1.189 131 W CB -0.448 29.062 29.460 0.085 0.000 1.129 131 W HN 0.052 nan 8.180 nan 0.000 0.581 132 L N -0.231 121.208 121.223 0.360 0.000 4.830 132 L HA -0.459 3.881 4.340 -0.000 0.000 0.053 132 L C 1.637 178.627 176.870 0.199 0.000 3.209 132 L CA 1.901 56.900 54.840 0.265 0.000 1.500 132 L CB -1.432 40.802 42.059 0.292 0.000 2.957 132 L HN 0.119 nan 8.230 nan 0.000 0.877 133 D N -0.311 120.189 120.400 0.167 0.000 2.352 133 D HA 0.061 4.701 4.640 -0.000 0.000 0.236 133 D C 0.318 176.627 176.300 0.016 0.000 1.148 133 D CA 0.197 54.247 54.000 0.084 0.000 0.844 133 D CB -0.436 40.396 40.800 0.053 0.000 0.933 133 D HN 0.313 nan 8.370 nan 0.000 0.507 134 T N 1.025 115.571 114.554 -0.014 0.000 2.901 134 T HA 0.105 4.455 4.350 -0.000 0.000 0.301 134 T C 0.249 174.740 174.700 -0.347 0.000 1.012 134 T CA -0.181 61.786 62.100 -0.220 0.000 1.135 134 T CB 1.265 69.917 68.868 -0.360 0.000 0.936 134 T HN 0.108 nan 8.240 nan 0.000 0.539 135 Q N 1.998 121.573 119.800 -0.375 0.000 2.303 135 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 135 Q C -1.168 174.541 176.000 -0.486 0.000 0.941 135 Q CA -0.311 55.331 55.803 -0.269 0.000 0.931 135 Q CB 0.910 29.638 28.738 -0.018 0.000 1.215 135 Q HN 0.543 nan 8.270 nan 0.000 0.437 136 F N 3.652 123.555 119.950 -0.078 0.000 2.325 136 F HA 0.385 4.912 4.527 -0.000 0.000 0.369 136 F C -0.349 175.415 175.800 -0.060 0.000 1.095 136 F CA -0.443 57.487 58.000 -0.116 0.000 1.082 136 F CB 0.668 39.553 39.000 -0.191 0.000 1.289 136 F HN 0.225 nan 8.300 nan 0.000 0.462 137 L N 5.805 127.080 121.223 0.087 0.000 2.329 137 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 137 L C -2.406 174.541 176.870 0.128 0.000 1.014 137 L CA -2.079 52.807 54.840 0.077 0.000 0.814 137 L CB 2.446 44.524 42.059 0.031 0.000 1.257 137 L HN 0.257 nan 8.230 nan 0.000 0.424 138 P HA 0.218 nan 4.420 nan 0.000 0.286 138 P C -1.267 176.128 177.300 0.158 0.000 1.261 138 P CA -0.253 62.890 63.100 0.072 0.000 0.821 138 P CB 1.088 32.786 31.700 -0.004 0.000 1.013 139 Y N -0.392 119.880 120.300 -0.047 0.000 2.830 139 Y HA 0.617 5.167 4.550 -0.000 0.000 0.248 139 Y C 0.381 176.264 175.900 -0.028 0.000 1.119 139 Y CA -0.669 57.407 58.100 -0.040 0.000 1.164 139 Y CB -0.177 38.252 38.460 -0.052 0.000 1.237 139 Y HN 0.391 nan 8.280 nan 0.000 0.598 140 G N 1.024 109.685 108.800 -0.230 0.000 3.407 140 G HA2 0.636 4.596 3.960 -0.000 0.000 0.187 140 G HA3 0.636 4.596 3.960 -0.000 0.000 0.187 140 G C -0.802 174.043 174.900 -0.092 0.000 1.262 140 G CA -0.343 44.636 45.100 -0.200 0.000 0.808 140 G HN 0.471 nan 8.290 nan 0.000 0.687 141 S N -0.364 115.283 115.700 -0.088 0.000 2.588 141 S HA 0.583 5.053 4.470 -0.000 0.000 0.275 141 S C -2.181 172.388 174.600 -0.053 0.000 1.130 141 S CA -0.930 57.239 58.200 -0.052 0.000 0.855 141 S CB 2.601 65.780 63.200 -0.035 0.000 1.116 141 S HN 0.347 nan 8.310 nan 0.000 0.472 142 P HA -0.186 nan 4.420 nan 0.000 0.218 142 P C 0.795 178.074 177.300 -0.035 0.000 1.146 142 P CA 1.600 64.678 63.100 -0.036 0.000 0.813 142 P CB -0.062 31.622 31.700 -0.026 0.000 0.778 143 E N -0.044 120.137 120.200 -0.032 0.000 2.364 143 E HA 0.065 4.415 4.350 -0.000 0.000 0.196 143 E C 0.545 177.126 176.600 -0.032 0.000 0.990 143 E CA 0.082 56.465 56.400 -0.027 0.000 0.886 143 E CB -0.063 29.625 29.700 -0.020 0.000 0.866 143 E HN 0.211 nan 8.360 nan 0.000 0.493 144 E N 2.359 122.533 120.200 -0.044 0.000 3.666 144 E HA 0.195 4.545 4.350 -0.000 0.000 0.230 144 E C -2.569 173.973 176.600 -0.096 0.000 1.235 144 E CA -2.138 54.230 56.400 -0.053 0.000 1.096 144 E CB 1.379 31.055 29.700 -0.039 0.000 1.287 144 E HN 0.188 nan 8.360 nan 0.000 0.406 145 P HA 0.065 nan 4.420 nan 0.000 0.271 145 P C -0.553 176.606 177.300 -0.234 0.000 1.226 145 P CA 0.131 63.141 63.100 -0.151 0.000 0.765 145 P CB 0.947 32.583 31.700 -0.108 0.000 0.835 146 L N 3.463 124.438 121.223 -0.412 0.000 2.372 146 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 146 L C 0.355 176.815 176.870 -0.684 0.000 0.989 146 L CA -0.338 54.068 54.840 -0.724 0.000 0.841 146 L CB 1.985 43.225 42.059 -1.364 0.000 1.225 146 L HN 0.236 nan 8.230 nan 0.000 0.414 147 T N 0.942 115.319 114.554 -0.294 0.000 2.867 147 T HA 0.484 4.834 4.350 -0.000 0.000 0.282 147 T C 0.196 174.984 174.700 0.147 0.000 1.000 147 T CA -0.512 61.564 62.100 -0.040 0.000 1.042 147 T CB 1.794 70.629 68.868 -0.055 0.000 0.973 147 T HN 0.681 nan 8.240 nan 0.000 0.465 151 F N 4.022 123.840 119.950 -0.220 0.000 2.602 151 F HA 0.418 4.945 4.527 -0.000 0.000 0.385 151 F C 1.401 176.937 175.800 -0.439 0.000 1.063 151 F CA 0.411 58.308 58.000 -0.172 0.000 1.233 151 F CB -0.132 38.986 39.000 0.198 0.000 1.067 151 F HN 0.542 nan 8.300 nan 0.000 0.564 152 G N 4.528 113.301 108.800 -0.047 0.000 2.588 152 G HA2 0.352 4.312 3.960 -0.000 0.000 0.281 152 G HA3 0.352 4.312 3.960 -0.000 0.000 0.281 152 G C -1.700 173.170 174.900 -0.051 0.000 1.236 152 G CA -0.999 44.013 45.100 -0.146 0.000 0.969 152 G HN 0.412 nan 8.290 nan 0.000 0.504 153 P HA -0.024 nan 4.420 nan 0.000 0.220 153 P C 1.345 178.572 177.300 -0.122 0.000 1.152 153 P CA 0.838 63.874 63.100 -0.106 0.000 0.812 153 P CB 0.341 31.976 31.700 -0.107 0.000 0.792 154 K N -0.406 119.938 120.400 -0.093 0.000 2.062 154 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 154 K C 2.037 178.574 176.600 -0.105 0.000 1.051 154 K CA 0.909 57.091 56.287 -0.175 0.000 0.941 154 K CB -1.189 31.269 32.500 -0.069 0.000 0.719 154 K HN 0.183 nan 8.250 nan 0.000 0.440 155 F N 0.915 120.814 119.950 -0.084 0.000 2.451 155 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 155 F C 1.676 177.427 175.800 -0.083 0.000 1.101 155 F CA 0.517 58.486 58.000 -0.052 0.000 1.436 155 F CB 0.178 39.170 39.000 -0.013 0.000 1.074 155 F HN -0.111 nan 8.300 nan 0.000 0.553 156 L N -0.178 120.990 121.223 -0.091 0.000 2.307 156 L HA 0.266 4.606 4.340 -0.000 0.000 0.211 156 L C 2.204 179.001 176.870 -0.122 0.000 1.099 156 L CA 1.410 56.183 54.840 -0.113 0.000 0.816 156 L CB -0.839 41.154 42.059 -0.110 0.000 0.952 156 L HN 0.146 nan 8.230 nan 0.000 0.455 157 A N -2.989 119.727 122.820 -0.174 0.000 2.267 157 A HA 0.071 4.391 4.320 -0.000 0.000 0.213 157 A C 1.621 179.200 177.584 -0.009 0.000 1.192 157 A CA 0.399 52.359 52.037 -0.129 0.000 0.851 157 A CB -0.514 18.350 19.000 -0.228 0.000 0.881 157 A HN 0.575 nan 8.150 nan 0.000 0.494 158 H N -1.918 117.088 119.070 -0.106 0.000 3.017 158 H HA 0.193 4.748 4.556 -0.000 0.000 0.255 158 H C 1.213 176.425 175.328 -0.192 0.000 0.990 158 H CA 0.120 56.100 56.048 -0.113 0.000 1.205 158 H CB 0.692 30.403 29.762 -0.084 0.000 1.460 158 H HN 0.149 nan 8.280 nan 0.000 0.478 159 K N 0.379 120.630 120.400 -0.247 0.000 2.399 159 K HA 0.227 4.547 4.320 -0.000 0.000 0.196 159 K C 1.296 177.658 176.600 -0.396 0.000 1.103 159 K CA 0.283 56.306 56.287 -0.439 0.000 0.986 159 K CB 1.286 33.227 32.500 -0.933 0.000 0.952 159 K HN 0.221 nan 8.250 nan 0.000 0.541 160 L N -1.386 119.669 121.223 -0.281 0.000 2.653 160 L HA 0.207 4.547 4.340 -0.000 0.000 0.230 160 L C 0.695 177.586 176.870 0.035 0.000 1.055 160 L CA 0.300 55.097 54.840 -0.071 0.000 0.880 160 L CB 0.168 42.258 42.059 0.051 0.000 1.195 160 L HN -0.062 nan 8.230 nan 0.000 0.492 161 Y N 1.452 121.722 120.300 -0.050 0.000 2.681 161 Y HA 0.101 4.651 4.550 -0.000 0.000 0.267 161 Y C 2.103 178.000 175.900 -0.004 0.000 1.166 161 Y CA -1.004 57.094 58.100 -0.002 0.000 1.209 161 Y CB -0.101 38.372 38.460 0.021 0.000 1.161 161 Y HN 0.162 nan 8.280 nan 0.000 0.534 162 Q N 0.652 120.511 119.800 0.097 0.000 2.029 162 Q HA -0.214 4.126 4.340 -0.000 0.000 0.209 162 Q C 1.151 177.185 176.000 0.056 0.000 0.999 162 Q CA 1.885 57.729 55.803 0.069 0.000 0.857 162 Q CB -0.898 27.854 28.738 0.024 0.000 0.926 162 Q HN 0.542 nan 8.270 nan 0.000 0.415 163 L N 0.430 121.670 121.223 0.028 0.000 2.653 163 L HA 0.188 4.528 4.340 -0.000 0.000 0.232 163 L C 0.489 177.373 176.870 0.022 0.000 1.169 163 L CA -0.648 54.203 54.840 0.018 0.000 0.951 163 L CB 0.174 42.232 42.059 -0.002 0.000 1.181 163 L HN 0.140 nan 8.230 nan 0.000 0.460 164 C N -0.249 119.083 119.300 0.055 0.000 2.347 164 C HA 0.426 4.886 4.460 -0.000 0.000 0.366 164 C C 1.343 176.395 174.990 0.104 0.000 1.241 164 C CA -0.775 58.289 59.018 0.075 0.000 2.360 164 C CB 1.606 29.426 27.740 0.132 0.000 2.290 164 C HN 0.548 nan 8.230 nan 0.000 0.587 165 S N 2.363 118.124 115.700 0.103 0.000 2.600 165 S HA 0.226 4.696 4.470 -0.000 0.000 0.265 165 S C -1.487 173.173 174.600 0.100 0.000 1.325 165 S CA -0.521 57.732 58.200 0.088 0.000 1.002 165 S CB 0.663 63.910 63.200 0.079 0.000 0.921 165 S HN 0.690 nan 8.310 nan 0.000 0.554 166 P HA -0.009 nan 4.420 nan 0.000 0.222 166 P C 0.681 178.006 177.300 0.042 0.000 1.153 166 P CA 0.965 64.092 63.100 0.044 0.000 0.798 166 P CB 0.039 31.755 31.700 0.027 0.000 0.796 167 E N 0.559 120.795 120.200 0.060 0.000 2.047 167 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 167 E C 1.825 178.480 176.600 0.092 0.000 0.987 167 E CA 1.232 57.667 56.400 0.059 0.000 0.799 167 E CB -0.961 28.783 29.700 0.073 0.000 0.752 167 E HN 0.246 nan 8.360 nan 0.000 0.449 168 D N 0.193 120.688 120.400 0.159 0.000 2.149 168 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 168 D C 1.937 178.363 176.300 0.210 0.000 0.990 168 D CA 0.663 54.821 54.000 0.265 0.000 0.839 168 D CB -0.255 40.734 40.800 0.316 0.000 0.948 168 D HN 0.094 nan 8.370 nan 0.000 0.460 169 L N 0.850 122.126 121.223 0.087 0.000 2.056 169 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 169 L C 2.100 178.880 176.870 -0.150 0.000 1.078 169 L CA 1.599 56.345 54.840 -0.157 0.000 0.749 169 L CB -0.714 41.275 42.059 -0.117 0.000 0.901 169 L HN -0.034 nan 8.230 nan 0.000 0.433 170 A N -0.636 122.142 122.820 -0.071 0.000 1.933 170 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 170 A C 2.203 179.722 177.584 -0.108 0.000 1.175 170 A CA 1.787 53.775 52.037 -0.082 0.000 0.628 170 A CB -0.923 18.045 19.000 -0.053 0.000 0.814 170 A HN 0.496 nan 8.150 nan 0.000 0.444 171 L N -0.131 121.041 121.223 -0.084 0.000 1.988 171 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 171 L C 2.676 179.387 176.870 -0.264 0.000 1.071 171 L CA 2.377 57.119 54.840 -0.163 0.000 0.744 171 L CB -1.055 40.962 42.059 -0.070 0.000 0.893 171 L HN 0.318 nan 8.230 nan 0.000 0.433 172 A N -1.058 121.698 122.820 -0.107 0.000 1.883 172 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 172 A C 2.365 179.866 177.584 -0.138 0.000 1.186 172 A CA 2.289 54.304 52.037 -0.037 0.000 0.624 172 A CB -1.230 17.823 19.000 0.088 0.000 0.822 172 A HN 0.583 nan 8.150 nan 0.000 0.444 173 S N -0.457 115.142 115.700 -0.169 0.000 2.380 173 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 173 S C 2.160 176.692 174.600 -0.112 0.000 1.043 173 S CA 1.654 59.774 58.200 -0.133 0.000 1.038 173 S CB -0.386 62.735 63.200 -0.132 0.000 0.872 173 S HN 0.672 nan 8.310 nan 0.000 0.456 174 S N -0.288 115.314 115.700 -0.163 0.000 2.561 174 S HA 0.238 4.708 4.470 -0.000 0.000 0.225 174 S C 1.222 175.692 174.600 -0.218 0.000 0.977 174 S CA 0.198 58.297 58.200 -0.168 0.000 0.926 174 S CB -0.151 62.938 63.200 -0.184 0.000 0.769 174 S HN 0.428 nan 8.310 nan 0.000 0.533 175 L N 0.836 121.885 121.223 -0.291 0.000 2.803 175 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 175 L C 0.301 177.164 176.870 -0.012 0.000 1.100 175 L CA -0.122 54.520 54.840 -0.329 0.000 0.919 175 L CB 0.373 41.816 42.059 -1.025 0.000 1.285 175 L HN 0.165 nan 8.230 nan 0.000 0.522 176 V N 0.331 120.289 119.914 0.073 0.000 2.617 176 V HA 0.120 4.240 4.120 -0.000 0.000 0.304 176 V C 0.068 176.346 176.094 0.308 0.000 1.040 176 V CA -0.186 62.232 62.300 0.196 0.000 1.149 176 V CB -0.059 31.856 31.823 0.153 0.000 0.914 176 V HN 0.289 nan 8.190 nan 0.000 0.487 177 R N 4.661 125.315 120.500 0.256 0.000 2.919 177 R HA 0.618 4.958 4.340 -0.000 0.000 0.260 177 R C -2.674 173.653 176.300 0.045 0.000 1.067 177 R CA -2.125 54.035 56.100 0.100 0.000 1.003 177 R CB 1.894 32.207 30.300 0.022 0.000 1.192 177 R HN 0.571 nan 8.270 nan 0.000 0.488 178 P HA 0.033 nan 4.420 nan 0.000 0.271 178 P C -0.751 176.443 177.300 -0.176 0.000 1.216 178 P CA 0.191 63.123 63.100 -0.280 0.000 0.776 178 P CB 1.610 33.002 31.700 -0.514 0.000 0.881 179 S N 1.306 116.895 115.700 -0.186 0.000 3.144 179 S HA 0.730 5.200 4.470 -0.000 0.000 0.325 179 S C -0.871 173.555 174.600 -0.290 0.000 1.161 179 S CA -0.297 57.772 58.200 -0.218 0.000 0.920 179 S CB 1.049 64.165 63.200 -0.141 0.000 1.340 179 S HN 0.638 nan 8.310 nan 0.000 0.681 180 S N -1.124 114.367 115.700 -0.348 0.000 2.643 180 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 180 S C -0.830 173.609 174.600 -0.270 0.000 1.166 180 S CA -0.547 57.379 58.200 -0.457 0.000 0.815 180 S CB 0.740 63.356 63.200 -0.973 0.000 1.139 180 S HN 0.606 nan 8.310 nan 0.000 0.472 181 L N 0.947 122.049 121.223 -0.202 0.000 2.672 181 L HA 0.510 4.850 4.340 -0.000 0.000 0.236 181 L C -0.310 176.735 176.870 0.292 0.000 1.092 181 L CA -0.037 54.872 54.840 0.114 0.000 0.887 181 L CB -0.186 41.915 42.059 0.069 0.000 1.168 181 L HN 0.792 nan 8.230 nan 0.000 0.502 185 D N 0.270 120.741 120.400 0.118 0.000 2.128 185 D HA 0.015 4.655 4.640 -0.000 0.000 0.213 185 D C 1.849 178.237 176.300 0.147 0.000 0.983 185 D CA 1.494 55.584 54.000 0.151 0.000 0.889 185 D CB -0.074 40.857 40.800 0.219 0.000 1.018 185 D HN 0.163 nan 8.370 nan 0.000 0.448 186 L N 0.489 121.805 121.223 0.155 0.000 2.197 186 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 186 L C 2.379 179.318 176.870 0.114 0.000 1.095 186 L CA 1.512 56.431 54.840 0.132 0.000 0.764 186 L CB -0.537 41.597 42.059 0.125 0.000 0.897 186 L HN 0.211 nan 8.230 nan 0.000 0.436 187 S N -1.077 114.682 115.700 0.098 0.000 2.489 187 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 187 S C 1.071 175.709 174.600 0.064 0.000 0.995 187 S CA 0.295 58.544 58.200 0.081 0.000 0.934 187 S CB -0.081 63.156 63.200 0.061 0.000 0.771 187 S HN 0.401 nan 8.310 nan 0.000 0.522 188 K N 1.735 122.171 120.400 0.059 0.000 3.122 188 K HA 0.715 5.035 4.320 -0.000 0.000 0.193 188 K C -0.656 175.955 176.600 0.018 0.000 1.141 188 K CA -0.071 56.237 56.287 0.034 0.000 0.975 188 K CB 1.083 33.599 32.500 0.026 0.000 1.173 188 K HN 0.366 nan 8.250 nan 0.000 0.546 189 A N 0.716 123.545 122.820 0.015 0.000 2.581 189 A HA 0.385 4.705 4.320 -0.000 0.000 0.294 189 A C -1.607 175.946 177.584 -0.051 0.000 1.035 189 A CA -0.848 51.165 52.037 -0.040 0.000 0.684 189 A CB 1.071 20.047 19.000 -0.040 0.000 1.282 189 A HN 0.205 nan 8.150 nan 0.000 0.417 190 K N 1.169 121.494 120.400 -0.126 0.000 2.901 190 K HA 0.457 4.777 4.320 -0.000 0.000 0.199 190 K C -0.127 176.335 176.600 -0.230 0.000 1.140 190 K CA -0.321 55.889 56.287 -0.128 0.000 1.030 190 K CB -0.578 31.871 32.500 -0.085 0.000 1.437 190 K HN 0.652 nan 8.250 nan 0.000 0.552 191 Y N 0.193 120.194 120.300 -0.499 0.000 2.181 191 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 191 Y C 0.199 175.736 175.900 -0.604 0.000 1.179 191 Y CA 1.532 59.215 58.100 -0.695 0.000 1.179 191 Y CB 0.047 37.808 38.460 -1.165 0.000 0.973 191 Y HN 0.183 nan 8.280 nan 0.000 0.519 192 F N -0.419 119.554 119.950 0.038 0.000 2.436 192 F HA 0.433 4.960 4.527 -0.000 0.000 0.340 192 F C 0.364 176.153 175.800 -0.019 0.000 1.113 192 F CA -1.675 56.285 58.000 -0.067 0.000 1.022 192 F CB 0.800 39.479 39.000 -0.535 0.000 1.128 192 F HN -0.353 nan 8.300 nan 0.000 0.466 193 T N -2.228 112.477 114.554 0.252 0.000 2.885 193 T HA 0.348 4.698 4.350 -0.000 0.000 0.285 193 T C 0.198 175.024 174.700 0.211 0.000 1.019 193 T CA -0.731 61.468 62.100 0.164 0.000 1.010 193 T CB 1.633 70.562 68.868 0.102 0.000 1.022 193 T HN 0.491 nan 8.240 nan 0.000 0.466 194 D N 0.660 121.144 120.400 0.140 0.000 2.263 194 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 194 D C 1.496 177.855 176.300 0.097 0.000 0.971 194 D CA 0.878 54.955 54.000 0.128 0.000 0.867 194 D CB 0.111 40.952 40.800 0.069 0.000 0.929 194 D HN 0.664 nan 8.370 nan 0.000 0.492 195 E N -0.094 120.155 120.200 0.082 0.000 2.158 195 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 195 E C 1.725 178.363 176.600 0.063 0.000 0.982 195 E CA 0.777 57.210 56.400 0.056 0.000 0.823 195 E CB 0.199 29.923 29.700 0.039 0.000 0.766 195 E HN 0.263 nan 8.360 nan 0.000 0.468 196 R N -1.059 119.503 120.500 0.104 0.000 2.013 196 R HA 0.216 4.556 4.340 -0.000 0.000 0.198 196 R C 2.073 178.451 176.300 0.131 0.000 1.407 196 R CA 0.331 56.493 56.100 0.104 0.000 1.140 196 R CB -0.803 29.567 30.300 0.116 0.000 1.011 196 R HN 0.088 nan 8.270 nan 0.000 0.472 197 F N 2.054 122.054 119.950 0.084 0.000 2.154 197 F HA -0.097 4.430 4.527 -0.000 0.000 0.301 197 F C 1.811 177.632 175.800 0.035 0.000 1.087 197 F CA 1.919 59.962 58.000 0.071 0.000 1.274 197 F CB -0.398 38.676 39.000 0.125 0.000 1.009 197 F HN 0.133 nan 8.300 nan 0.000 0.485 198 G N -1.324 107.548 108.800 0.120 0.000 2.848 198 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.208 198 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.208 198 G C 1.462 176.329 174.900 -0.055 0.000 1.152 198 G CA 0.631 45.741 45.100 0.016 0.000 0.789 198 G HN 0.498 nan 8.290 nan 0.000 0.531 199 S N -0.601 115.065 115.700 -0.057 0.000 2.524 199 S HA 0.222 4.692 4.470 -0.000 0.000 0.216 199 S C 0.573 175.124 174.600 -0.082 0.000 0.987 199 S CA -0.231 57.942 58.200 -0.046 0.000 0.909 199 S CB 0.344 63.535 63.200 -0.016 0.000 0.781 199 S HN -0.051 nan 8.310 nan 0.000 0.521 200 V N 2.949 122.766 119.914 -0.161 0.000 2.406 200 V HA 0.310 4.430 4.120 -0.000 0.000 0.272 200 V C 0.210 176.192 176.094 -0.187 0.000 1.043 200 V CA -0.927 61.269 62.300 -0.174 0.000 0.915 200 V CB 0.892 32.581 31.823 -0.223 0.000 0.988 200 V HN 0.299 nan 8.190 nan 0.000 0.466 201 K N 4.792 125.108 120.400 -0.139 0.000 2.436 201 K HA 0.255 4.575 4.320 -0.000 0.000 0.275 201 K C -0.017 176.473 176.600 -0.183 0.000 0.999 201 K CA 0.089 56.288 56.287 -0.146 0.000 0.980 201 K CB 0.529 32.931 32.500 -0.163 0.000 0.919 201 K HN 0.585 nan 8.250 nan 0.000 0.484 202 R N 1.630 122.067 120.500 -0.105 0.000 2.514 202 R HA 0.451 4.791 4.340 -0.000 0.000 0.301 202 R C -0.922 175.394 176.300 0.028 0.000 0.962 202 R CA -0.884 55.230 56.100 0.023 0.000 0.882 202 R CB 1.645 32.003 30.300 0.097 0.000 1.143 202 R HN 0.229 nan 8.270 nan 0.000 0.452 203 V N 3.308 123.273 119.914 0.085 0.000 2.656 203 V HA 0.331 4.451 4.120 -0.000 0.000 0.307 203 V C -1.405 174.840 176.094 0.252 0.000 1.051 203 V CA -0.856 61.501 62.300 0.094 0.000 0.893 203 V CB 1.862 33.660 31.823 -0.043 0.000 0.999 203 V HN 0.624 nan 8.190 nan 0.000 0.426 204 Y N 4.871 125.248 120.300 0.129 0.000 2.350 204 Y HA 0.655 5.205 4.550 -0.000 0.000 0.338 204 Y C -0.357 175.599 175.900 0.095 0.000 0.961 204 Y CA -0.958 57.230 58.100 0.147 0.000 1.100 204 Y CB 1.680 40.199 38.460 0.098 0.000 1.179 204 Y HN 0.530 nan 8.280 nan 0.000 0.454 205 I N 7.380 127.960 120.570 0.017 0.000 2.330 205 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 205 I C -0.757 175.426 176.117 0.110 0.000 1.025 205 I CA -0.899 60.446 61.300 0.074 0.000 1.197 205 I CB 0.944 38.945 38.000 0.001 0.000 1.358 205 I HN 0.277 nan 8.210 nan 0.000 0.467 206 V N 5.516 125.585 119.914 0.258 0.000 2.555 206 V HA 0.072 4.192 4.120 -0.000 0.000 0.286 206 V C 0.163 176.333 176.094 0.127 0.000 1.044 206 V CA -0.274 62.181 62.300 0.260 0.000 1.026 206 V CB 1.159 33.104 31.823 0.203 0.000 0.981 206 V HN 0.768 nan 8.190 nan 0.000 0.480 207 C N 4.798 124.163 119.300 0.109 0.000 2.239 207 C HA 0.310 4.770 4.460 -0.000 0.000 0.323 207 C C 1.978 177.005 174.990 0.062 0.000 1.205 207 C CA -0.047 59.006 59.018 0.058 0.000 1.584 207 C CB 0.178 27.935 27.740 0.028 0.000 2.201 207 C HN 1.105 nan 8.230 nan 0.000 0.475 208 T N 0.027 114.609 114.554 0.047 0.000 2.635 208 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 208 T C 1.034 175.753 174.700 0.031 0.000 1.040 208 T CA 1.536 63.660 62.100 0.040 0.000 1.156 208 T CB -0.102 68.783 68.868 0.029 0.000 0.863 208 T HN 0.683 nan 8.240 nan 0.000 0.430 209 E N 1.976 122.187 120.200 0.018 0.000 2.416 209 E HA 0.157 4.506 4.350 -0.000 0.000 0.189 209 E C 0.209 176.813 176.600 0.007 0.000 1.091 209 E CA -0.111 56.294 56.400 0.008 0.000 0.889 209 E CB -0.493 29.206 29.700 -0.001 0.000 1.015 209 E HN 0.619 nan 8.360 nan 0.000 0.479 210 D N 1.308 121.724 120.400 0.025 0.000 2.414 210 D HA 0.003 4.643 4.640 -0.000 0.000 0.242 210 D C 0.662 176.962 176.300 -0.000 0.000 1.129 210 D CA 0.328 54.349 54.000 0.036 0.000 0.885 210 D CB 0.873 41.725 40.800 0.087 0.000 1.198 210 D HN -0.074 nan 8.370 nan 0.000 0.437 211 K N 1.757 122.126 120.400 -0.053 0.000 2.464 211 K HA 0.144 4.464 4.320 -0.000 0.000 0.206 211 K C 1.568 178.072 176.600 -0.159 0.000 1.186 211 K CA -0.024 56.205 56.287 -0.096 0.000 0.990 211 K CB 0.977 33.406 32.500 -0.118 0.000 1.003 211 K HN 0.442 nan 8.250 nan 0.000 0.562 212 G N 1.655 110.308 108.800 -0.245 0.000 2.404 212 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.213 212 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.213 212 G C 0.779 175.612 174.900 -0.112 0.000 1.189 212 G CA 0.360 45.255 45.100 -0.343 0.000 0.796 212 G HN 0.075 nan 8.290 nan 0.000 0.532 213 I N 3.205 123.731 120.570 -0.073 0.000 2.555 213 I HA 0.240 4.410 4.170 -0.000 0.000 0.275 213 I C -2.302 173.915 176.117 0.167 0.000 1.082 213 I CA -2.038 59.340 61.300 0.130 0.000 1.167 213 I CB 1.914 39.907 38.000 -0.010 0.000 1.312 213 I HN 0.027 nan 8.210 nan 0.000 0.493 214 P HA -0.109 nan 4.420 nan 0.000 0.266 214 P C 0.677 178.073 177.300 0.161 0.000 1.186 214 P CA 0.330 63.501 63.100 0.118 0.000 0.767 214 P CB 1.002 32.746 31.700 0.074 0.000 0.820 215 E N 1.165 121.434 120.200 0.114 0.000 2.273 215 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 215 E C 1.087 177.757 176.600 0.116 0.000 1.002 215 E CA 1.355 57.821 56.400 0.110 0.000 0.828 215 E CB 0.098 29.844 29.700 0.076 0.000 0.747 215 E HN 0.367 nan 8.360 nan 0.000 0.491 216 E N -0.027 120.250 120.200 0.128 0.000 2.031 216 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 216 E C 1.520 178.253 176.600 0.221 0.000 0.994 216 E CA 1.130 57.615 56.400 0.142 0.000 0.800 216 E CB -0.491 29.275 29.700 0.110 0.000 0.752 216 E HN 0.311 nan 8.360 nan 0.000 0.447 217 F N 1.556 121.568 119.950 0.104 0.000 2.293 217 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 217 F C 1.943 177.883 175.800 0.235 0.000 1.086 217 F CA 1.286 59.382 58.000 0.159 0.000 1.375 217 F CB -0.065 39.038 39.000 0.171 0.000 1.045 217 F HN 0.014 nan 8.300 nan 0.000 0.516 218 Q N -0.221 119.654 119.800 0.126 0.000 1.993 218 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 218 Q C 2.364 178.227 176.000 -0.227 0.000 0.984 218 Q CA 1.398 57.179 55.803 -0.036 0.000 0.837 218 Q CB -0.280 28.541 28.738 0.138 0.000 0.902 218 Q HN 0.229 nan 8.270 nan 0.000 0.423 219 R N 0.041 120.498 120.500 -0.071 0.000 2.091 219 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 219 R C 1.785 178.033 176.300 -0.087 0.000 1.136 219 R CA 1.280 57.330 56.100 -0.083 0.000 0.959 219 R CB -0.896 29.408 30.300 0.006 0.000 0.856 219 R HN 0.459 nan 8.270 nan 0.000 0.437 220 W N 2.437 123.620 121.300 -0.195 0.000 2.317 220 W HA -0.262 4.398 4.660 -0.000 0.000 0.318 220 W C 2.162 178.530 176.519 -0.252 0.000 1.227 220 W CA 1.812 59.046 57.345 -0.185 0.000 1.269 220 W CB -0.322 29.038 29.460 -0.166 0.000 1.155 220 W HN 0.175 nan 8.180 nan 0.000 0.484 221 Q N -0.224 119.438 119.800 -0.229 0.000 2.181 221 Q HA -0.217 4.123 4.340 -0.000 0.000 0.205 221 Q C 2.176 177.923 176.000 -0.421 0.000 0.980 221 Q CA 1.979 57.550 55.803 -0.386 0.000 0.862 221 Q CB -0.464 28.092 28.738 -0.305 0.000 0.905 221 Q HN 0.458 nan 8.270 nan 0.000 0.429 222 I N 0.719 121.033 120.570 -0.427 0.000 2.546 222 I HA -0.214 3.956 4.170 -0.000 0.000 0.255 222 I C 1.158 177.126 176.117 -0.249 0.000 1.163 222 I CA 0.779 61.880 61.300 -0.333 0.000 1.457 222 I CB -0.093 37.715 38.000 -0.320 0.000 1.092 222 I HN 0.112 nan 8.210 nan 0.000 0.434 223 D N 0.048 120.272 120.400 -0.294 0.000 2.301 223 D HA -0.021 4.619 4.640 -0.000 0.000 0.206 223 D C 1.767 177.874 176.300 -0.322 0.000 0.979 223 D CA 0.695 54.542 54.000 -0.256 0.000 0.874 223 D CB 0.006 40.676 40.800 -0.215 0.000 0.968 223 D HN 0.301 nan 8.370 nan 0.000 0.510 224 N N -0.031 118.355 118.700 -0.525 0.000 2.508 224 N HA 0.044 4.784 4.740 -0.000 0.000 0.186 224 N C 1.720 177.080 175.510 -0.250 0.000 1.034 224 N CA 0.100 52.855 53.050 -0.493 0.000 0.885 224 N CB 0.644 38.534 38.487 -0.995 0.000 1.135 224 N HN 0.032 nan 8.380 nan 0.000 0.435 225 I N 0.706 121.122 120.570 -0.257 0.000 2.141 225 I HA 0.055 4.224 4.170 -0.000 0.000 0.236 225 I C 1.204 177.285 176.117 -0.060 0.000 1.071 225 I CA 1.102 62.369 61.300 -0.056 0.000 1.345 225 I CB -0.650 37.328 38.000 -0.037 0.000 1.066 225 I HN 0.217 nan 8.210 nan 0.000 0.406 226 G N -0.472 108.266 108.800 -0.103 0.000 2.402 226 G HA2 0.413 4.373 3.960 -0.000 0.000 0.666 226 G HA3 0.413 4.373 3.960 -0.000 0.000 0.666 226 G C -1.108 173.763 174.900 -0.049 0.000 1.402 226 G CA -0.539 44.520 45.100 -0.070 0.000 0.920 226 G HN 0.796 nan 8.290 nan 0.000 0.651 227 V N -2.380 117.518 119.914 -0.027 0.000 3.216 227 V HA 0.903 5.023 4.120 -0.000 0.000 0.302 227 V C 0.650 176.762 176.094 0.030 0.000 1.286 227 V CA 0.364 62.672 62.300 0.014 0.000 1.048 227 V CB 1.172 33.017 31.823 0.037 0.000 1.081 227 V HN 1.257 nan 8.190 nan 0.000 0.442 228 T N 0.098 114.685 114.554 0.056 0.000 2.983 228 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 228 T C 0.402 175.182 174.700 0.134 0.000 1.037 228 T CA 1.393 63.548 62.100 0.091 0.000 1.142 228 T CB 0.057 68.990 68.868 0.109 0.000 0.876 228 T HN 0.884 nan 8.240 nan 0.000 0.455 229 E N -0.324 119.966 120.200 0.149 0.000 2.390 229 E HA 0.623 4.973 4.350 -0.000 0.000 0.277 229 E C -2.079 174.603 176.600 0.136 0.000 0.939 229 E CA -0.910 55.584 56.400 0.156 0.000 0.769 229 E CB 2.111 31.957 29.700 0.243 0.000 1.251 229 E HN 0.172 nan 8.360 nan 0.000 0.450 230 A N 4.197 127.085 122.820 0.113 0.000 2.353 230 A HA 0.608 4.928 4.320 -0.000 0.000 0.299 230 A C -1.289 176.361 177.584 0.110 0.000 1.089 230 A CA -0.635 51.472 52.037 0.118 0.000 0.736 230 A CB 0.668 19.709 19.000 0.069 0.000 1.195 230 A HN 0.410 nan 8.150 nan 0.000 0.447 231 I N 1.990 122.639 120.570 0.131 0.000 2.569 231 I HA 0.450 4.620 4.170 -0.000 0.000 0.296 231 I C 0.043 176.223 176.117 0.105 0.000 1.028 231 I CA -0.438 60.924 61.300 0.103 0.000 1.082 231 I CB 1.867 39.925 38.000 0.096 0.000 1.264 231 I HN 0.950 nan 8.210 nan 0.000 0.429 232 E N 5.845 126.092 120.200 0.078 0.000 2.277 232 E HA 0.734 5.084 4.350 -0.000 0.000 0.266 232 E C -1.380 175.249 176.600 0.049 0.000 0.901 232 E CA -0.791 55.653 56.400 0.073 0.000 0.782 232 E CB 2.732 32.471 29.700 0.064 0.000 1.228 232 E HN 0.435 nan 8.360 nan 0.000 0.424 233 I N 2.140 122.735 120.570 0.041 0.000 2.420 233 I HA 0.274 4.444 4.170 -0.000 0.000 0.282 233 I C -0.405 175.723 176.117 0.018 0.000 1.019 233 I CA -1.104 60.209 61.300 0.022 0.000 1.130 233 I CB 1.391 39.395 38.000 0.008 0.000 1.262 233 I HN 0.465 nan 8.210 nan 0.000 0.454 234 K N 3.925 124.334 120.400 0.015 0.000 2.270 234 K HA 0.502 4.822 4.320 -0.000 0.000 0.276 234 K C 0.999 177.601 176.600 0.004 0.000 1.023 234 K CA 0.979 57.273 56.287 0.012 0.000 0.955 234 K CB 0.880 33.387 32.500 0.012 0.000 0.975 234 K HN 0.744 nan 8.250 nan 0.000 0.471 235 G N 1.260 110.062 108.800 0.003 0.000 2.176 235 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 235 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 235 G C 0.035 174.929 174.900 -0.011 0.000 0.979 235 G CA 0.206 45.304 45.100 -0.003 0.000 0.641 235 G HN 0.876 nan 8.290 nan 0.000 0.530 236 A N 0.425 123.237 122.820 -0.013 0.000 2.303 236 A HA 0.693 5.013 4.320 -0.000 0.000 0.317 236 A C 0.516 178.086 177.584 -0.023 0.000 1.149 236 A CA 0.453 52.473 52.037 -0.028 0.000 0.822 236 A CB 0.808 19.785 19.000 -0.038 0.000 1.131 236 A HN 0.601 nan 8.150 nan 0.000 0.493 237 D N 0.292 120.669 120.400 -0.039 0.000 2.446 237 D HA 0.220 4.860 4.640 -0.000 0.000 0.288 237 D C 0.519 176.812 176.300 -0.013 0.000 1.195 237 D CA -0.099 53.888 54.000 -0.022 0.000 1.095 237 D CB -0.608 40.173 40.800 -0.033 0.000 1.153 237 D HN 0.618 nan 8.370 nan 0.000 0.568 243 C N -0.912 118.301 119.300 -0.145 0.000 2.634 243 C HA 0.280 4.740 4.460 -0.000 0.000 0.268 243 C C 1.028 175.972 174.990 -0.076 0.000 1.322 243 C CA 0.081 59.046 59.018 -0.089 0.000 1.737 243 C CB -0.003 27.688 27.740 -0.081 0.000 1.976 243 C HN 0.392 nan 8.230 nan 0.000 0.547 244 E N 1.001 121.146 120.200 -0.093 0.000 3.843 244 E HA 0.170 4.520 4.350 -0.000 0.000 0.189 244 E C -1.698 174.858 176.600 -0.073 0.000 1.013 244 E CA -1.073 55.286 56.400 -0.069 0.000 1.395 244 E CB 0.401 30.068 29.700 -0.055 0.000 1.136 244 E HN 0.437 nan 8.360 nan 0.000 0.444 245 P HA -0.271 nan 4.420 nan 0.000 0.214 245 P C 1.424 178.688 177.300 -0.060 0.000 1.172 245 P CA 1.473 64.521 63.100 -0.087 0.000 0.925 245 P CB 0.317 31.952 31.700 -0.108 0.000 0.793 246 Q N 0.335 120.105 119.800 -0.050 0.000 2.062 246 Q HA -0.219 4.121 4.340 -0.000 0.000 0.209 246 Q C 2.309 178.290 176.000 -0.031 0.000 0.996 246 Q CA 1.931 57.712 55.803 -0.037 0.000 0.859 246 Q CB -0.653 28.068 28.738 -0.028 0.000 0.920 246 Q HN 0.439 nan 8.270 nan 0.000 0.415 247 K N 0.326 120.709 120.400 -0.028 0.000 2.063 247 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 247 K C 2.124 178.714 176.600 -0.017 0.000 1.048 247 K CA 0.987 57.263 56.287 -0.018 0.000 0.928 247 K CB -0.238 32.253 32.500 -0.016 0.000 0.713 247 K HN 0.041 nan 8.250 nan 0.000 0.442 248 L N 1.178 122.384 121.223 -0.027 0.000 2.017 248 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 248 L C 2.397 179.247 176.870 -0.033 0.000 1.073 248 L CA 1.623 56.449 54.840 -0.023 0.000 0.745 248 L CB -0.827 41.216 42.059 -0.027 0.000 0.894 248 L HN 0.325 nan 8.230 nan 0.000 0.432 249 C N -0.373 118.896 119.300 -0.051 0.000 2.413 249 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 249 C C 3.001 177.963 174.990 -0.047 0.000 1.236 249 C CA 1.042 60.013 59.018 -0.079 0.000 1.735 249 C CB -1.454 26.242 27.740 -0.073 0.000 2.031 249 C HN 0.677 nan 8.230 nan 0.000 0.474 250 A N -0.069 122.739 122.820 -0.021 0.000 1.978 250 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 250 A C 2.357 179.952 177.584 0.018 0.000 1.170 250 A CA 2.358 54.395 52.037 -0.000 0.000 0.636 250 A CB -0.817 18.182 19.000 -0.001 0.000 0.810 250 A HN 0.688 nan 8.150 nan 0.000 0.448 251 S N -0.169 115.541 115.700 0.017 0.000 2.371 251 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 251 S C 1.743 176.382 174.600 0.064 0.000 1.029 251 S CA 1.197 59.422 58.200 0.041 0.000 0.978 251 S CB -0.385 62.837 63.200 0.036 0.000 0.833 251 S HN 0.530 nan 8.310 nan 0.000 0.466 252 L N 1.139 122.382 121.223 0.034 0.000 2.201 252 L HA -0.033 4.306 4.340 -0.000 0.000 0.212 252 L C 2.033 179.009 176.870 0.178 0.000 1.105 252 L CA 0.802 55.688 54.840 0.076 0.000 0.775 252 L CB -0.549 41.438 42.059 -0.120 0.000 0.913 252 L HN 0.301 nan 8.230 nan 0.000 0.440 253 L N -0.786 120.502 121.223 0.108 0.000 2.095 253 L HA -0.137 4.203 4.340 -0.000 0.000 0.204 253 L C 2.530 179.500 176.870 0.168 0.000 1.080 253 L CA 0.985 55.931 54.840 0.175 0.000 0.759 253 L CB -0.450 41.683 42.059 0.124 0.000 0.914 253 L HN 0.272 nan 8.230 nan 0.000 0.439 254 E N 0.853 121.127 120.200 0.122 0.000 2.110 254 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 254 E C 2.306 178.996 176.600 0.151 0.000 0.988 254 E CA 1.064 57.537 56.400 0.121 0.000 0.804 254 E CB 0.049 29.799 29.700 0.084 0.000 0.745 254 E HN 0.468 nan 8.360 nan 0.000 0.458 255 I N 0.762 121.437 120.570 0.176 0.000 2.226 255 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 255 I C 2.589 178.836 176.117 0.216 0.000 1.100 255 I CA 0.993 62.443 61.300 0.250 0.000 1.374 255 I CB -0.390 37.743 38.000 0.222 0.000 1.057 255 I HN 0.120 nan 8.210 nan 0.000 0.413 256 A N 0.368 123.271 122.820 0.139 0.000 1.858 256 A HA -0.315 4.005 4.320 -0.000 0.000 0.216 256 A C 2.223 179.806 177.584 -0.001 0.000 1.190 256 A CA 2.189 54.227 52.037 0.002 0.000 0.617 256 A CB -1.082 17.908 19.000 -0.017 0.000 0.827 256 A HN 0.525 nan 8.150 nan 0.000 0.443 257 H N -0.354 118.705 119.070 -0.018 0.000 2.422 257 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 257 H C 1.973 177.239 175.328 -0.102 0.000 1.098 257 H CA 2.197 58.219 56.048 -0.044 0.000 1.315 257 H CB -0.031 29.725 29.762 -0.010 0.000 1.382 257 H HN 0.514 nan 8.280 nan 0.000 0.523 258 K N -0.516 119.798 120.400 -0.143 0.000 1.992 258 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 258 K C 0.070 176.419 176.600 -0.418 0.000 1.036 258 K CA 0.625 56.703 56.287 -0.349 0.000 0.946 258 K CB -0.116 32.132 32.500 -0.421 0.000 0.742 258 K HN 0.246 nan 8.250 nan 0.000 0.442 259 Y N 2.994 123.199 120.300 -0.157 0.000 2.604 259 Y HA 0.033 4.583 4.550 -0.000 0.000 0.341 259 Y C -0.055 175.633 175.900 -0.354 0.000 1.249 259 Y CA 0.004 57.995 58.100 -0.182 0.000 1.926 259 Y CB -1.463 36.925 38.460 -0.119 0.000 1.941 259 Y HN 0.296 nan 8.280 nan 0.000 0.426 260 N N 0.000 118.527 118.700 -0.288 0.000 1.763 260 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 260 N CA 0.000 52.788 53.050 -0.436 0.000 0.885 260 N CB 0.000 38.117 38.487 -0.616 0.000 1.341 260 N HN 0.000 nan 8.380 nan 0.000 0.667