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 3civ_1_A DATA FIRST_RESID 5 DATA SEQUENCE ESAFDLGFIR GMTFGFVGQH GTWGTDEARA SMRALAEQPF NWVTLAFAGL DATA SEQUENCE MEHPGDPAIA YGPPVTVSDD EIASMAELAH ALGLKVCLKP TVNCRDGTWR DATA SEQUENCE GEIRFEKEHG PDLESWEAWF GSYSDMMAHY AHVAKRTGCE MFCVGCEMTT DATA SEQUENCE AEPHEAMWRE TIARVRTEYD GLVTYNCNHG REEHVRFWDA VDLISSSAYY DATA SEQUENCE PIDRWRDRVP VLREVAEAHE KPLFFMEVGC PSRSGSGACP WDYRHPGAVC DATA SEQUENCE LDEQARFYEA MFAAMPDEPW FKGYMLWEWP WKLYPREAAS EDGSYCIYGK DATA SEQUENCE PAEDVVARAF SAIANR 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.630 176.600 0.050 0.000 1.382 5 E CA 0.000 56.422 56.400 0.038 0.000 0.976 5 E CB 0.000 29.723 29.700 0.038 0.000 0.812 6 S N -0.082 115.651 115.700 0.055 0.000 2.606 6 S HA 0.486 -7.805 4.470 -21.269 0.000 0.257 6 S C 1.152 175.785 174.600 0.055 0.000 1.327 6 S CA -0.057 58.182 58.200 0.066 0.000 0.984 6 S CB 1.171 64.424 63.200 0.088 0.000 0.941 6 S HN 0.867 nan 8.310 nan 0.000 0.576 7 A N 0.286 123.127 122.820 0.035 0.000 1.874 7 A HA 0.182 -8.260 4.320 -21.269 0.000 0.214 7 A C 1.799 179.325 177.584 -0.098 0.000 1.189 7 A CA 0.730 52.729 52.037 -0.064 0.000 0.615 7 A CB -1.050 17.869 19.000 -0.135 0.000 0.830 7 A HN 0.792 nan 8.150 nan 0.000 0.443 8 F N 0.382 120.345 119.950 0.021 0.000 2.325 8 F HA -0.095 -8.329 4.527 -21.267 0.000 0.299 8 F C 1.461 177.266 175.800 0.009 0.000 1.090 8 F CA 1.034 59.044 58.000 0.018 0.000 1.392 8 F CB 0.151 39.172 39.000 0.035 0.000 1.053 8 F HN 0.192 nan 8.300 nan 0.000 0.521 9 D N 0.228 120.735 120.400 0.179 0.000 2.347 9 D HA -0.003 -8.124 4.640 -21.269 0.000 0.213 9 D C 0.662 177.002 176.300 0.066 0.000 0.985 9 D CA 0.253 54.318 54.000 0.107 0.000 0.879 9 D CB -0.249 40.602 40.800 0.084 0.000 0.919 9 D HN 0.071 nan 8.370 nan 0.000 0.526 10 L N 1.388 122.634 121.223 0.038 0.000 2.525 10 L HA 0.217 -8.204 4.340 -21.269 0.000 0.278 10 L C 0.909 177.786 176.870 0.011 0.000 1.218 10 L CA 0.076 54.924 54.840 0.013 0.000 0.878 10 L CB 0.479 42.503 42.059 -0.058 0.000 1.127 10 L HN -0.027 nan 8.230 nan 0.000 0.492 11 G N 4.211 113.039 108.800 0.047 0.000 2.432 11 G HA2 0.031 -8.770 3.960 -21.269 0.000 0.239 11 G HA3 0.031 -8.770 3.960 -21.269 0.000 0.239 11 G C -0.386 174.535 174.900 0.035 0.000 1.291 11 G CA -0.557 44.581 45.100 0.062 0.000 0.863 11 G HN 0.684 nan 8.290 nan 0.000 0.560 12 F N 1.832 121.706 119.950 -0.127 0.000 2.623 12 F HA 0.104 -8.130 4.527 -21.267 0.000 0.383 12 F C 1.002 176.672 175.800 -0.217 0.000 1.077 12 F CA -0.050 57.812 58.000 -0.231 0.000 1.268 12 F CB 0.322 39.197 39.000 -0.210 0.000 1.053 12 F HN 0.256 nan 8.300 nan 0.000 0.571 13 I N 7.671 127.768 120.570 -0.788 0.000 2.396 13 I HA 0.175 -8.417 4.170 -21.269 0.000 0.289 13 I C -0.027 175.831 176.117 -0.431 0.000 1.056 13 I CA 0.036 60.979 61.300 -0.594 0.000 1.365 13 I CB 0.468 37.860 38.000 -1.013 0.000 1.407 13 I HN 0.481 nan 8.210 nan 0.000 0.509 14 R N 5.320 125.717 120.500 -0.172 0.000 2.396 14 R HA 0.483 -7.939 4.340 -21.269 0.000 0.292 14 R C -0.021 176.342 176.300 0.105 0.000 1.240 14 R CA -0.393 55.473 56.100 -0.389 0.000 1.270 14 R CB 1.406 31.368 30.300 -0.564 0.000 1.108 14 R HN 0.783 nan 8.270 nan 0.000 0.573 15 G N 1.174 110.062 108.800 0.147 0.000 2.600 15 G HA2 0.685 -8.116 3.960 -21.269 0.000 0.303 15 G HA3 0.685 -8.116 3.960 -21.269 0.000 0.303 15 G C -1.432 173.344 174.900 -0.207 0.000 1.253 15 G CA -0.537 44.595 45.100 0.054 0.000 0.974 15 G HN 0.275 nan 8.290 nan 0.000 0.483 16 M N 0.444 119.838 119.600 -0.342 0.000 2.378 16 M HA 0.525 -7.757 4.480 -21.269 0.000 0.289 16 M C -0.438 175.820 176.300 -0.070 0.000 1.136 16 M CA -0.298 54.793 55.300 -0.348 0.000 0.917 16 M CB 1.944 34.044 32.600 -0.832 0.000 1.669 16 M HN 0.398 nan 8.290 nan 0.000 0.461 17 T N 4.546 119.120 114.554 0.034 0.000 2.869 17 T HA 0.536 -7.875 4.350 -21.269 0.000 0.295 17 T C -1.250 173.491 174.700 0.068 0.000 0.987 17 T CA 0.124 62.258 62.100 0.057 0.000 1.109 17 T CB 0.117 68.992 68.868 0.012 0.000 0.932 17 T HN 0.480 nan 8.240 nan 0.000 0.518 18 F N 1.226 121.146 119.950 -0.050 0.000 2.540 18 F HA 0.568 -7.667 4.527 -21.271 0.000 0.317 18 F C 0.835 176.641 175.800 0.011 0.000 1.104 18 F CA 0.041 58.014 58.000 -0.045 0.000 0.913 18 F CB 1.359 40.249 39.000 -0.184 0.000 1.170 18 F HN 0.737 nan 8.300 nan 0.000 0.450 19 G N 4.073 112.505 108.800 -0.613 0.000 2.176 19 G HA2 -0.324 -9.125 3.960 -21.269 0.000 0.253 19 G HA3 -0.324 -9.125 3.960 -21.269 0.000 0.253 19 G C -0.016 175.216 174.900 0.553 0.000 0.979 19 G CA -0.086 44.860 45.100 -0.257 0.000 0.641 19 G HN 0.698 nan 8.290 nan 0.000 0.530 20 F N 1.575 121.650 119.950 0.209 0.000 2.572 20 F HA 0.361 -7.875 4.527 -21.272 0.000 0.370 20 F C 1.721 177.666 175.800 0.242 0.000 1.103 20 F CA 0.520 58.673 58.000 0.255 0.000 1.286 20 F CB 1.232 40.301 39.000 0.115 0.000 1.105 20 F HN 0.380 nan 8.300 nan 0.000 0.583 21 V N 3.094 122.885 119.914 -0.206 0.000 3.646 21 V HA 0.293 -8.348 4.120 -21.269 0.000 0.277 21 V C 1.051 176.988 176.094 -0.261 0.000 1.274 21 V CA 0.220 62.010 62.300 -0.851 0.000 1.164 21 V CB -0.798 30.593 31.823 -0.719 0.000 0.926 21 V HN 1.403 nan 8.190 nan 0.000 0.442 22 G N 0.669 109.476 108.800 0.013 0.000 2.333 22 G HA2 -0.266 -9.067 3.960 -21.269 0.000 0.296 22 G HA3 -0.266 -9.067 3.960 -21.269 0.000 0.296 22 G C -0.069 174.599 174.900 -0.387 0.000 1.059 22 G CA 0.505 45.426 45.100 -0.299 0.000 1.050 22 G HN 0.743 nan 8.290 nan 0.000 0.508 23 Q N -0.182 119.461 119.800 -0.262 0.000 2.361 23 Q HA 0.125 -8.296 4.340 -21.269 0.000 0.276 23 Q C 0.951 176.787 176.000 -0.274 0.000 1.022 23 Q CA -0.385 55.299 55.803 -0.198 0.000 0.898 23 Q CB 0.709 29.379 28.738 -0.114 0.000 1.246 23 Q HN 0.602 nan 8.270 nan 0.000 0.410 24 H N 0.628 119.547 119.070 -0.252 0.000 3.167 24 H HA -0.106 -8.313 4.556 -21.272 0.000 0.306 24 H C 1.075 176.260 175.328 -0.238 0.000 0.965 24 H CA 1.690 57.596 56.048 -0.238 0.000 1.408 24 H CB 0.261 29.932 29.762 -0.151 0.000 1.406 24 H HN 0.945 nan 8.280 nan 0.000 0.576 25 G N 3.216 111.580 108.800 -0.726 0.000 2.268 25 G HA2 -0.418 -9.220 3.960 -21.269 0.000 0.240 25 G HA3 -0.418 -9.220 3.960 -21.269 0.000 0.240 25 G C 1.347 175.978 174.900 -0.448 0.000 1.010 25 G CA 0.989 45.736 45.100 -0.587 0.000 0.618 25 G HN 0.751 nan 8.290 nan 0.000 0.516 26 T N -3.159 111.054 114.554 -0.569 0.000 2.867 26 T HA -0.067 -8.478 4.350 -21.269 0.000 0.268 26 T C 1.807 176.238 174.700 -0.447 0.000 1.057 26 T CA 1.790 63.327 62.100 -0.939 0.000 1.136 26 T CB -0.263 67.713 68.868 -1.486 0.000 0.874 26 T HN 0.432 nan 8.240 nan 0.000 0.466 27 W N 1.833 122.906 121.300 -0.379 0.000 3.003 27 W HA 0.542 -7.562 4.660 -21.274 0.000 0.257 27 W C 2.322 178.805 176.519 -0.060 0.000 1.308 27 W CA -0.664 56.626 57.345 -0.093 0.000 1.529 27 W CB -0.839 28.627 29.460 0.009 0.000 1.115 27 W HN 0.436 nan 8.180 nan 0.000 0.659 28 G N 0.039 108.879 108.800 0.066 0.000 3.088 28 G HA2 0.034 -8.767 3.960 -21.269 0.000 0.212 28 G HA3 0.034 -8.767 3.960 -21.269 0.000 0.212 28 G C 0.550 175.461 174.900 0.018 0.000 1.173 28 G CA 0.401 45.514 45.100 0.023 0.000 0.779 28 G HN 0.117 nan 8.290 nan 0.000 0.540 29 T N -2.686 111.889 114.554 0.035 0.000 2.918 29 T HA 0.284 -8.127 4.350 -21.269 0.000 0.283 29 T C 0.720 175.496 174.700 0.126 0.000 1.001 29 T CA -0.501 61.642 62.100 0.072 0.000 1.041 29 T CB 1.856 70.785 68.868 0.103 0.000 1.028 29 T HN -0.108 nan 8.240 nan 0.000 0.511 30 D N 0.981 121.450 120.400 0.116 0.000 2.149 30 D HA -0.092 -8.213 4.640 -21.269 0.000 0.198 30 D C 1.867 178.258 176.300 0.151 0.000 0.990 30 D CA 1.333 55.400 54.000 0.110 0.000 0.839 30 D CB -0.140 40.712 40.800 0.086 0.000 0.948 30 D HN 0.746 nan 8.370 nan 0.000 0.460 31 E N 0.976 121.305 120.200 0.215 0.000 2.058 31 E HA -0.138 -8.549 4.350 -21.269 0.000 0.194 31 E C 2.107 178.895 176.600 0.314 0.000 0.997 31 E CA 1.395 57.946 56.400 0.252 0.000 0.801 31 E CB -0.303 29.599 29.700 0.337 0.000 0.746 31 E HN 0.257 nan 8.360 nan 0.000 0.450 32 A N 1.063 124.140 122.820 0.430 0.000 1.877 32 A HA -0.219 -8.660 4.320 -21.269 0.000 0.216 32 A C 2.058 179.823 177.584 0.301 0.000 1.186 32 A CA 1.646 53.979 52.037 0.492 0.000 0.620 32 A CB -0.414 18.866 19.000 0.467 0.000 0.822 32 A HN 0.083 nan 8.150 nan 0.000 0.443 33 R N -0.592 120.008 120.500 0.167 0.000 2.081 33 R HA -0.104 -8.525 4.340 -21.269 0.000 0.235 33 R C 2.479 178.814 176.300 0.058 0.000 1.131 33 R CA 1.265 57.402 56.100 0.062 0.000 0.960 33 R CB -0.516 29.813 30.300 0.047 0.000 0.856 33 R HN 0.521 nan 8.270 nan 0.000 0.436 34 A N 0.464 123.340 122.820 0.093 0.000 1.898 34 A HA -0.169 -8.610 4.320 -21.269 0.000 0.216 34 A C 2.225 179.867 177.584 0.097 0.000 1.181 34 A CA 1.782 53.864 52.037 0.075 0.000 0.620 34 A CB -0.529 18.513 19.000 0.070 0.000 0.819 34 A HN 0.314 nan 8.150 nan 0.000 0.442 35 S N -1.236 114.571 115.700 0.178 0.000 2.368 35 S HA -0.185 -8.476 4.470 -21.269 0.000 0.224 35 S C 2.037 176.836 174.600 0.331 0.000 1.029 35 S CA 1.902 60.290 58.200 0.314 0.000 0.988 35 S CB -0.358 63.094 63.200 0.420 0.000 0.838 35 S HN 0.482 nan 8.310 nan 0.000 0.462 36 M N 1.681 121.342 119.600 0.101 0.000 2.132 36 M HA 0.068 -8.213 4.480 -21.269 0.000 0.263 36 M C 1.970 178.164 176.300 -0.177 0.000 1.065 36 M CA 1.502 56.642 55.300 -0.267 0.000 1.122 36 M CB -0.479 31.804 32.600 -0.527 0.000 1.365 36 M HN 0.214 nan 8.290 nan 0.000 0.411 37 R N -0.377 120.076 120.500 -0.078 0.000 2.091 37 R HA -0.106 -8.527 4.340 -21.269 0.000 0.238 37 R C 2.216 178.498 176.300 -0.030 0.000 1.136 37 R CA 1.540 57.609 56.100 -0.053 0.000 0.959 37 R CB -0.841 29.449 30.300 -0.016 0.000 0.856 37 R HN 0.533 nan 8.270 nan 0.000 0.437 38 A N 1.357 124.193 122.820 0.027 0.000 1.902 38 A HA -0.147 -8.588 4.320 -21.269 0.000 0.217 38 A C 2.162 179.748 177.584 0.003 0.000 1.181 38 A CA 1.010 53.100 52.037 0.089 0.000 0.623 38 A CB -0.564 18.506 19.000 0.117 0.000 0.818 38 A HN 0.329 nan 8.150 nan 0.000 0.443 39 L N -0.439 120.627 121.223 -0.261 0.000 2.013 39 L HA -0.200 -8.622 4.340 -21.269 0.000 0.212 39 L C 2.679 179.382 176.870 -0.277 0.000 1.073 39 L CA 1.827 56.218 54.840 -0.749 0.000 0.753 39 L CB -0.331 41.127 42.059 -1.002 0.000 0.890 39 L HN 0.366 nan 8.230 nan 0.000 0.432 40 A N -0.924 121.782 122.820 -0.189 0.000 2.121 40 A HA -0.195 -8.636 4.320 -21.269 0.000 0.218 40 A C 1.975 179.499 177.584 -0.100 0.000 1.154 40 A CA 1.528 53.497 52.037 -0.113 0.000 0.679 40 A CB -0.510 18.422 19.000 -0.113 0.000 0.795 40 A HN 0.657 nan 8.150 nan 0.000 0.458 41 E N -0.219 119.926 120.200 -0.091 0.000 2.358 41 E HA -0.051 -8.463 4.350 -21.269 0.000 0.195 41 E C 0.340 176.868 176.600 -0.120 0.000 1.010 41 E CA 0.119 56.481 56.400 -0.064 0.000 0.856 41 E CB 0.079 29.780 29.700 0.001 0.000 0.795 41 E HN 0.582 nan 8.360 nan 0.000 0.504 42 Q N 0.837 120.492 119.800 -0.242 0.000 2.368 42 Q HA 0.096 -8.326 4.340 -21.269 0.000 0.237 42 Q C -2.034 173.655 176.000 -0.518 0.000 0.987 42 Q CA -1.766 53.746 55.803 -0.485 0.000 0.896 42 Q CB 0.009 28.158 28.738 -0.981 0.000 1.241 42 Q HN 0.029 nan 8.270 nan 0.000 0.485 43 P HA 0.131 nan 4.420 nan 0.000 0.232 43 P C -1.004 176.286 177.300 -0.017 0.000 1.738 43 P CA 0.156 63.157 63.100 -0.164 0.000 0.948 43 P CB -0.549 31.138 31.700 -0.022 0.000 1.943 44 F N 1.993 122.018 119.950 0.125 0.000 2.421 44 F HA 0.267 -7.967 4.527 -21.268 0.000 0.337 44 F C 1.627 177.446 175.800 0.031 0.000 1.105 44 F CA -1.245 56.826 58.000 0.117 0.000 1.049 44 F CB 0.821 39.873 39.000 0.087 0.000 1.139 44 F HN 0.019 nan 8.300 nan 0.000 0.479 45 N N 0.257 119.101 118.700 0.240 0.000 2.254 45 N HA 0.015 -8.007 4.740 -21.269 0.000 0.190 45 N C -0.791 174.702 175.510 -0.027 0.000 1.107 45 N CA -0.032 53.063 53.050 0.075 0.000 0.869 45 N CB 0.062 38.580 38.487 0.051 0.000 0.983 45 N HN 0.525 nan 8.380 nan 0.000 0.487 46 W N -0.182 121.123 121.300 0.009 0.000 2.936 46 W HA 0.663 -7.442 4.660 -21.274 0.000 0.338 46 W C -0.980 175.498 176.519 -0.067 0.000 1.121 46 W CA -0.865 56.456 57.345 -0.040 0.000 1.209 46 W CB 1.817 31.230 29.460 -0.079 0.000 1.420 46 W HN -0.256 nan 8.180 nan 0.000 0.516 47 V N 2.122 122.147 119.914 0.185 0.000 2.789 47 V HA 0.695 -7.947 4.120 -21.269 0.000 0.311 47 V C -0.870 175.318 176.094 0.158 0.000 1.073 47 V CA -0.440 61.898 62.300 0.064 0.000 0.921 47 V CB 2.233 33.992 31.823 -0.106 0.000 1.009 47 V HN 0.479 nan 8.190 nan 0.000 0.426 48 T N 7.739 122.379 114.554 0.144 0.000 2.758 48 T HA 0.519 -7.893 4.350 -21.269 0.000 0.285 48 T C -0.330 174.488 174.700 0.198 0.000 0.981 48 T CA -0.178 62.034 62.100 0.187 0.000 0.965 48 T CB 0.728 69.712 68.868 0.192 0.000 0.927 48 T HN 0.519 nan 8.240 nan 0.000 0.448 49 L N 3.458 124.818 121.223 0.228 0.000 2.268 49 L HA 0.604 -7.818 4.340 -21.269 0.000 0.289 49 L C 0.475 177.698 176.870 0.588 0.000 1.064 49 L CA -0.670 54.374 54.840 0.341 0.000 0.824 49 L CB 0.350 42.595 42.059 0.310 0.000 1.202 49 L HN 0.632 nan 8.230 nan 0.000 0.433 50 A N 4.859 128.078 122.820 0.665 0.000 2.330 50 A HA 0.903 -7.538 4.320 -21.269 0.000 0.327 50 A C -0.816 177.336 177.584 0.946 0.000 1.155 50 A CA -0.365 52.056 52.037 0.641 0.000 0.803 50 A CB 0.952 20.239 19.000 0.478 0.000 1.208 50 A HN 0.611 nan 8.150 nan 0.000 0.477 51 F N -0.557 119.701 119.950 0.514 0.000 2.686 51 F HA 0.833 -7.407 4.527 -21.277 0.000 0.311 51 F C -0.447 175.469 175.800 0.194 0.000 1.128 51 F CA -1.025 57.111 58.000 0.226 0.000 0.946 51 F CB 1.325 40.252 39.000 -0.122 0.000 1.336 51 F HN 0.793 nan 8.300 nan 0.000 0.457 52 A N 1.351 124.225 122.820 0.090 0.000 2.330 52 A HA 0.777 -7.664 4.320 -21.269 0.000 0.313 52 A C 0.022 177.690 177.584 0.140 0.000 1.124 52 A CA -0.371 51.709 52.037 0.073 0.000 0.774 52 A CB 0.622 19.673 19.000 0.085 0.000 1.198 52 A HN 1.552 nan 8.150 nan 0.000 0.465 53 G N 0.524 109.418 108.800 0.157 0.000 2.634 53 G HA2 0.510 -8.291 3.960 -21.269 0.000 0.255 53 G HA3 0.510 -8.291 3.960 -21.269 0.000 0.255 53 G C -0.422 174.582 174.900 0.173 0.000 1.205 53 G CA -0.397 44.838 45.100 0.225 0.000 0.884 53 G HN 0.727 nan 8.290 nan 0.000 0.549 54 L N 0.088 121.405 121.223 0.158 0.000 2.362 54 L HA 0.456 -7.965 4.340 -21.269 0.000 0.275 54 L C -0.001 176.940 176.870 0.118 0.000 0.998 54 L CA -0.493 54.416 54.840 0.116 0.000 0.820 54 L CB 2.200 44.298 42.059 0.065 0.000 1.270 54 L HN 0.376 nan 8.230 nan 0.000 0.415 55 M N 1.845 121.515 119.600 0.116 0.000 2.363 55 M HA 0.274 -8.007 4.480 -21.269 0.000 0.343 55 M C 0.822 177.125 176.300 0.005 0.000 1.165 55 M CA -0.617 54.746 55.300 0.105 0.000 1.046 55 M CB 1.885 34.580 32.600 0.160 0.000 1.648 55 M HN 0.503 nan 8.290 nan 0.000 0.452 56 E N 1.153 121.331 120.200 -0.037 0.000 2.072 56 E HA -0.060 -8.471 4.350 -21.269 0.000 0.191 56 E C 0.142 176.405 176.600 -0.561 0.000 0.985 56 E CA 1.387 57.639 56.400 -0.247 0.000 0.801 56 E CB 0.159 29.771 29.700 -0.146 0.000 0.750 56 E HN 0.532 nan 8.360 nan 0.000 0.452 57 H N -2.232 116.848 119.070 0.016 0.000 3.008 57 H HA 0.146 -8.059 4.556 -21.268 0.000 0.354 57 H C -2.011 173.269 175.328 -0.079 0.000 1.252 57 H CA -1.525 54.508 56.048 -0.025 0.000 1.117 57 H CB 1.966 31.706 29.762 -0.036 0.000 1.857 57 H HN -0.182 nan 8.280 nan 0.000 0.547 58 P HA -0.014 nan 4.420 nan 0.000 0.239 58 P C 0.960 177.956 177.300 -0.506 0.000 1.184 58 P CA 0.936 63.901 63.100 -0.226 0.000 0.760 58 P CB 0.034 31.609 31.700 -0.208 0.000 0.884 59 G N -0.931 107.650 108.800 -0.365 0.000 3.453 59 G HA2 0.017 -8.784 3.960 -21.269 0.000 0.263 59 G HA3 0.017 -8.784 3.960 -21.269 0.000 0.263 59 G C -0.306 174.575 174.900 -0.032 0.000 1.060 59 G CA 0.012 44.793 45.100 -0.530 0.000 0.793 59 G HN 0.103 nan 8.290 nan 0.000 0.532 60 D N 1.241 121.710 120.400 0.115 0.000 2.317 60 D HA 0.261 -7.860 4.640 -21.269 0.000 0.234 60 D C -1.309 175.226 176.300 0.391 0.000 1.112 60 D CA -2.230 51.914 54.000 0.240 0.000 0.840 60 D CB 2.580 43.491 40.800 0.185 0.000 1.078 60 D HN 0.020 nan 8.370 nan 0.000 0.486 61 P HA 0.081 nan 4.420 nan 0.000 0.241 61 P C 0.034 177.437 177.300 0.172 0.000 1.191 61 P CA 0.004 63.254 63.100 0.250 0.000 0.771 61 P CB 0.248 31.925 31.700 -0.039 0.000 0.929 62 A N 0.778 123.684 122.820 0.143 0.000 2.401 62 A HA 0.482 -7.960 4.320 -21.269 0.000 0.259 62 A C 0.107 177.761 177.584 0.116 0.000 1.103 62 A CA -0.272 51.817 52.037 0.086 0.000 0.789 62 A CB -0.307 18.730 19.000 0.062 0.000 1.035 62 A HN 0.067 nan 8.150 nan 0.000 0.491 63 I N 1.885 122.511 120.570 0.093 0.000 2.418 63 I HA 0.485 -8.106 4.170 -21.269 0.000 0.287 63 I C 0.403 176.618 176.117 0.164 0.000 1.008 63 I CA -0.389 61.001 61.300 0.150 0.000 1.104 63 I CB 1.995 40.084 38.000 0.148 0.000 1.264 63 I HN 0.667 nan 8.210 nan 0.000 0.438 64 A N 7.040 129.939 122.820 0.131 0.000 2.260 64 A HA 0.736 -7.705 4.320 -21.269 0.000 0.308 64 A C -0.969 176.713 177.584 0.164 0.000 1.254 64 A CA -0.192 51.878 52.037 0.055 0.000 0.874 64 A CB 0.178 19.181 19.000 0.004 0.000 1.153 64 A HN 0.715 nan 8.150 nan 0.000 0.527 65 Y N 0.426 120.748 120.300 0.037 0.000 2.677 65 Y HA 0.801 -7.419 4.550 -21.282 0.000 0.334 65 Y C 0.431 176.356 175.900 0.042 0.000 1.154 65 Y CA -0.938 57.228 58.100 0.111 0.000 1.070 65 Y CB 0.357 38.971 38.460 0.256 0.000 1.294 65 Y HN 1.936 nan 8.280 nan 0.000 0.475 66 G N 0.461 109.429 108.800 0.280 0.000 2.855 66 G HA2 -0.114 -8.916 3.960 -21.269 0.000 0.352 66 G HA3 -0.114 -8.916 3.960 -21.269 0.000 0.352 66 G C -3.160 171.694 174.900 -0.076 0.000 1.415 66 G CA -0.800 44.338 45.100 0.063 0.000 0.871 66 G HN 0.657 nan 8.290 nan 0.000 0.543 67 P HA 0.217 nan 4.420 nan 0.000 0.269 67 P C -1.438 175.660 177.300 -0.335 0.000 1.209 67 P CA -0.636 62.227 63.100 -0.395 0.000 0.776 67 P CB 0.399 31.861 31.700 -0.397 0.000 0.876 68 P HA 0.057 nan 4.420 nan 0.000 0.257 68 P C 0.676 177.811 177.300 -0.275 0.000 1.281 68 P CA 0.268 63.044 63.100 -0.540 0.000 0.826 68 P CB 0.269 31.784 31.700 -0.309 0.000 1.237 69 V N 0.170 119.986 119.914 -0.164 0.000 2.300 69 V HA -0.014 -8.656 4.120 -21.269 0.000 0.241 69 V C 1.677 177.761 176.094 -0.016 0.000 1.034 69 V CA 2.125 64.392 62.300 -0.055 0.000 1.021 69 V CB -0.942 30.871 31.823 -0.018 0.000 0.662 69 V HN 0.336 nan 8.190 nan 0.000 0.458 70 T N -1.056 113.495 114.554 -0.005 0.000 2.923 70 T HA 0.571 -7.840 4.350 -21.269 0.000 0.281 70 T C -0.060 174.574 174.700 -0.111 0.000 0.995 70 T CA -0.236 61.836 62.100 -0.047 0.000 0.985 70 T CB 1.569 70.461 68.868 0.039 0.000 1.114 70 T HN 0.429 nan 8.240 nan 0.000 0.548 71 V N 1.153 120.836 119.914 -0.384 0.000 2.843 71 V HA 0.303 -8.339 4.120 -21.269 0.000 0.305 71 V C 0.782 176.738 176.094 -0.230 0.000 1.120 71 V CA -0.331 61.693 62.300 -0.460 0.000 1.254 71 V CB -1.020 30.193 31.823 -1.017 0.000 0.901 71 V HN 1.228 nan 8.190 nan 0.000 0.503 72 S N 1.940 117.607 115.700 -0.056 0.000 2.600 72 S HA 0.166 -8.126 4.470 -21.269 0.000 0.265 72 S C 0.639 175.257 174.600 0.030 0.000 1.325 72 S CA 0.173 58.395 58.200 0.037 0.000 1.002 72 S CB 0.968 64.218 63.200 0.083 0.000 0.921 72 S HN 0.808 nan 8.310 nan 0.000 0.554 73 D N 0.762 121.235 120.400 0.123 0.000 2.158 73 D HA -0.117 -8.238 4.640 -21.269 0.000 0.197 73 D C 1.392 177.752 176.300 0.100 0.000 0.995 73 D CA 1.724 55.815 54.000 0.151 0.000 0.846 73 D CB -0.529 40.373 40.800 0.170 0.000 0.941 73 D HN 0.826 nan 8.370 nan 0.000 0.456 74 D N 0.313 120.759 120.400 0.077 0.000 2.117 74 D HA -0.114 -8.235 4.640 -21.269 0.000 0.198 74 D C 1.778 178.121 176.300 0.072 0.000 0.982 74 D CA 0.914 54.954 54.000 0.066 0.000 0.828 74 D CB 0.139 40.969 40.800 0.051 0.000 0.967 74 D HN 0.195 nan 8.370 nan 0.000 0.464 75 E N -0.341 119.894 120.200 0.058 0.000 2.077 75 E HA -0.148 -8.560 4.350 -21.269 0.000 0.193 75 E C 2.290 179.027 176.600 0.229 0.000 0.989 75 E CA 0.698 57.160 56.400 0.102 0.000 0.800 75 E CB -0.020 29.686 29.700 0.011 0.000 0.746 75 E HN 0.433 nan 8.360 nan 0.000 0.452 76 I N 1.119 121.795 120.570 0.177 0.000 2.142 76 I HA -0.285 -8.876 4.170 -21.269 0.000 0.240 76 I C 2.588 178.827 176.117 0.204 0.000 1.078 76 I CA 1.051 62.517 61.300 0.276 0.000 1.343 76 I CB -0.356 37.741 38.000 0.162 0.000 1.046 76 I HN 0.078 nan 8.210 nan 0.000 0.405 77 A N 0.068 122.972 122.820 0.140 0.000 1.908 77 A HA -0.236 -8.677 4.320 -21.269 0.000 0.218 77 A C 2.485 180.117 177.584 0.079 0.000 1.181 77 A CA 2.405 54.504 52.037 0.103 0.000 0.627 77 A CB -0.825 18.224 19.000 0.082 0.000 0.818 77 A HN 0.407 nan 8.150 nan 0.000 0.445 78 S N -0.704 115.046 115.700 0.083 0.000 2.356 78 S HA -0.144 -8.435 4.470 -21.269 0.000 0.223 78 S C 2.062 176.671 174.600 0.016 0.000 1.032 78 S CA 1.681 59.914 58.200 0.055 0.000 1.005 78 S CB -0.306 62.935 63.200 0.068 0.000 0.867 78 S HN 0.479 nan 8.310 nan 0.000 0.449 79 M N 1.236 120.855 119.600 0.033 0.000 2.132 79 M HA 0.033 -8.248 4.480 -21.269 0.000 0.263 79 M C 2.499 178.693 176.300 -0.176 0.000 1.065 79 M CA 1.335 56.566 55.300 -0.116 0.000 1.122 79 M CB -1.708 30.787 32.600 -0.176 0.000 1.365 79 M HN 0.365 nan 8.290 nan 0.000 0.411 80 A N -0.146 122.619 122.820 -0.092 0.000 1.908 80 A HA -0.222 -8.663 4.320 -21.269 0.000 0.218 80 A C 2.149 179.611 177.584 -0.202 0.000 1.181 80 A CA 2.078 54.000 52.037 -0.191 0.000 0.627 80 A CB -0.829 18.150 19.000 -0.035 0.000 0.818 80 A HN 0.610 nan 8.150 nan 0.000 0.445 81 E N -0.631 119.553 120.200 -0.026 0.000 2.051 81 E HA -0.206 -8.617 4.350 -21.269 0.000 0.192 81 E C 1.938 178.528 176.600 -0.017 0.000 0.991 81 E CA 1.401 57.824 56.400 0.038 0.000 0.799 81 E CB -0.213 29.511 29.700 0.040 0.000 0.748 81 E HN 0.438 nan 8.360 nan 0.000 0.449 82 L N 1.094 122.272 121.223 -0.075 0.000 1.994 82 L HA -0.107 -8.529 4.340 -21.269 0.000 0.208 82 L C 2.360 179.144 176.870 -0.142 0.000 1.071 82 L CA 2.373 57.152 54.840 -0.101 0.000 0.745 82 L CB -0.942 41.040 42.059 -0.129 0.000 0.892 82 L HN 0.183 nan 8.230 nan 0.000 0.431 83 A N -1.262 121.418 122.820 -0.233 0.000 1.883 83 A HA -0.303 -8.745 4.320 -21.269 0.000 0.217 83 A C 2.174 179.652 177.584 -0.176 0.000 1.186 83 A CA 2.125 54.002 52.037 -0.266 0.000 0.624 83 A CB -1.255 17.524 19.000 -0.369 0.000 0.822 83 A HN 0.744 nan 8.150 nan 0.000 0.444 84 H N -0.934 118.068 119.070 -0.113 0.000 2.387 84 H HA 0.002 -8.207 4.556 -21.274 0.000 0.299 84 H C 2.403 177.677 175.328 -0.090 0.000 1.090 84 H CA 0.918 56.904 56.048 -0.103 0.000 1.332 84 H CB 0.006 29.721 29.762 -0.078 0.000 1.386 84 H HN 0.568 nan 8.280 nan 0.000 0.516 85 A N 0.530 123.376 122.820 0.043 0.000 2.066 85 A HA -0.049 -8.490 4.320 -21.269 0.000 0.218 85 A C 1.963 179.531 177.584 -0.026 0.000 1.157 85 A CA 0.849 52.887 52.037 0.001 0.000 0.670 85 A CB -0.279 18.716 19.000 -0.008 0.000 0.804 85 A HN 0.316 nan 8.150 nan 0.000 0.453 86 L N -1.380 119.814 121.223 -0.047 0.000 2.592 86 L HA 0.243 -8.178 4.340 -21.269 0.000 0.227 86 L C 1.549 178.383 176.870 -0.060 0.000 1.127 86 L CA 0.557 55.360 54.840 -0.061 0.000 0.884 86 L CB 0.063 42.068 42.059 -0.090 0.000 1.065 86 L HN 0.536 nan 8.230 nan 0.000 0.457 87 G N 0.211 108.980 108.800 -0.051 0.000 2.141 87 G HA2 -0.239 -9.040 3.960 -21.269 0.000 0.231 87 G HA3 -0.239 -9.040 3.960 -21.269 0.000 0.231 87 G C 0.064 174.912 174.900 -0.086 0.000 0.984 87 G CA -0.353 44.711 45.100 -0.059 0.000 0.660 87 G HN 0.189 nan 8.290 nan 0.000 0.525 88 L N 0.303 121.467 121.223 -0.098 0.000 2.357 88 L HA 0.528 -7.893 4.340 -21.269 0.000 0.273 88 L C 0.884 177.629 176.870 -0.207 0.000 1.080 88 L CA -0.813 53.932 54.840 -0.158 0.000 0.803 88 L CB 1.082 43.051 42.059 -0.151 0.000 1.174 88 L HN 0.004 nan 8.230 nan 0.000 0.443 89 K N 1.320 121.435 120.400 -0.476 0.000 2.154 89 K HA 0.534 -7.907 4.320 -21.269 0.000 0.264 89 K C -1.026 175.276 176.600 -0.497 0.000 1.008 89 K CA -0.560 55.290 56.287 -0.728 0.000 0.937 89 K CB 1.653 33.085 32.500 -1.779 0.000 1.002 89 K HN 0.235 nan 8.250 nan 0.000 0.469 90 V N 1.910 121.698 119.914 -0.210 0.000 2.487 90 V HA 0.184 -8.457 4.120 -21.269 0.000 0.298 90 V C -0.672 175.648 176.094 0.375 0.000 1.028 90 V CA -1.023 61.308 62.300 0.052 0.000 0.860 90 V CB 1.544 33.270 31.823 -0.162 0.000 0.991 90 V HN 0.908 nan 8.190 nan 0.000 0.427 91 C N 6.876 126.452 119.300 0.459 0.000 2.295 91 C HA 0.748 -7.553 4.460 -21.269 0.000 0.331 91 C C -0.284 174.853 174.990 0.245 0.000 1.280 91 C CA -0.568 58.679 59.018 0.381 0.000 1.746 91 C CB 0.274 28.183 27.740 0.282 0.000 2.328 91 C HN 0.827 nan 8.230 nan 0.000 0.521 92 L N 5.912 127.259 121.223 0.208 0.000 2.275 92 L HA 0.510 -7.911 4.340 -21.269 0.000 0.288 92 L C 0.082 176.896 176.870 -0.094 0.000 1.046 92 L CA 0.546 55.492 54.840 0.177 0.000 0.805 92 L CB 0.635 42.880 42.059 0.310 0.000 1.193 92 L HN 0.746 nan 8.230 nan 0.000 0.426 93 K N 6.663 127.045 120.400 -0.031 0.000 2.687 93 K HA 0.479 -7.962 4.320 -21.269 0.000 0.197 93 K C -2.723 173.658 176.600 -0.365 0.000 1.049 93 K CA -1.626 54.546 56.287 -0.192 0.000 1.030 93 K CB 1.153 33.645 32.500 -0.013 0.000 1.261 93 K HN 0.325 nan 8.250 nan 0.000 0.565 94 P HA 0.183 nan 4.420 nan 0.000 0.279 94 P C -0.591 176.443 177.300 -0.444 0.000 1.239 94 P CA -0.218 62.258 63.100 -1.038 0.000 0.789 94 P CB 1.724 32.990 31.700 -0.723 0.000 0.933 95 T N 0.759 115.125 114.554 -0.313 0.000 2.654 95 T HA 0.635 -7.776 4.350 -21.269 0.000 0.289 95 T C -1.392 173.388 174.700 0.134 0.000 1.062 95 T CA -0.624 61.508 62.100 0.053 0.000 1.041 95 T CB 0.930 69.895 68.868 0.161 0.000 1.417 95 T HN 0.189 nan 8.240 nan 0.000 0.510 96 V N 1.366 121.440 119.914 0.268 0.000 2.656 96 V HA 0.837 -7.804 4.120 -21.269 0.000 0.307 96 V C -0.925 175.316 176.094 0.245 0.000 1.051 96 V CA -0.956 61.505 62.300 0.268 0.000 0.893 96 V CB 1.692 33.739 31.823 0.373 0.000 0.999 96 V HN 0.775 nan 8.190 nan 0.000 0.426 97 N N 1.302 120.127 118.700 0.207 0.000 2.402 97 N HA 0.685 -7.336 4.740 -21.269 0.000 0.294 97 N C -1.126 174.464 175.510 0.134 0.000 1.203 97 N CA -0.347 52.816 53.050 0.188 0.000 0.838 97 N CB 1.927 40.524 38.487 0.183 0.000 1.306 97 N HN 0.915 nan 8.380 nan 0.000 0.510 98 C N 0.765 120.131 119.300 0.111 0.000 2.329 98 C HA 0.389 -7.913 4.460 -21.269 0.000 0.329 98 C C 1.972 176.984 174.990 0.037 0.000 1.275 98 C CA -0.616 58.436 59.018 0.057 0.000 1.726 98 C CB 0.569 28.334 27.740 0.041 0.000 2.291 98 C HN 0.689 nan 8.230 nan 0.000 0.514 99 R N 1.393 121.879 120.500 -0.024 0.000 2.152 99 R HA -0.119 -8.540 4.340 -21.269 0.000 0.232 99 R C 1.386 177.669 176.300 -0.029 0.000 1.117 99 R CA 1.626 57.703 56.100 -0.039 0.000 0.981 99 R CB -0.050 30.193 30.300 -0.095 0.000 0.870 99 R HN 0.850 nan 8.270 nan 0.000 0.451 100 D N -1.031 119.346 120.400 -0.039 0.000 2.349 100 D HA -0.003 -8.124 4.640 -21.269 0.000 0.224 100 D C 1.170 177.511 176.300 0.069 0.000 1.029 100 D CA 0.979 54.996 54.000 0.027 0.000 0.879 100 D CB 0.256 41.111 40.800 0.092 0.000 0.906 100 D HN 0.284 nan 8.370 nan 0.000 0.528 101 G N -0.397 108.452 108.800 0.082 0.000 2.194 101 G HA2 -0.255 -9.056 3.960 -21.269 0.000 0.236 101 G HA3 -0.255 -9.056 3.960 -21.269 0.000 0.236 101 G C 0.425 175.417 174.900 0.154 0.000 0.987 101 G CA 0.205 45.380 45.100 0.126 0.000 0.635 101 G HN 0.444 nan 8.290 nan 0.000 0.520 102 T N 1.242 115.870 114.554 0.123 0.000 2.902 102 T HA 0.268 -8.144 4.350 -21.269 0.000 0.301 102 T C 0.263 175.079 174.700 0.194 0.000 1.012 102 T CA 0.423 62.602 62.100 0.132 0.000 1.151 102 T CB 0.654 69.556 68.868 0.057 0.000 0.946 102 T HN 0.495 nan 8.240 nan 0.000 0.542 103 W N 5.213 126.538 121.300 0.042 0.000 2.223 103 W HA 0.111 -7.990 4.660 -21.268 0.000 0.334 103 W C 1.572 178.111 176.519 0.033 0.000 1.334 103 W CA -1.669 55.708 57.345 0.054 0.000 1.246 103 W CB 0.415 29.890 29.460 0.025 0.000 1.184 103 W HN 0.767 nan 8.180 nan 0.000 0.563 104 R N 3.318 123.626 120.500 -0.319 0.000 2.193 104 R HA -0.063 -8.484 4.340 -21.269 0.000 0.229 104 R C 1.648 177.492 176.300 -0.761 0.000 1.110 104 R CA 1.482 57.348 56.100 -0.389 0.000 0.988 104 R CB -0.962 29.264 30.300 -0.122 0.000 0.871 104 R HN 0.681 nan 8.270 nan 0.000 0.458 105 G N 0.719 108.451 108.800 -1.780 0.000 2.776 105 G HA2 -0.152 -8.953 3.960 -21.269 0.000 0.209 105 G HA3 -0.152 -8.953 3.960 -21.269 0.000 0.209 105 G C 0.701 175.016 174.900 -0.976 0.000 1.145 105 G CA 0.135 44.136 45.100 -1.832 0.000 0.791 105 G HN 0.485 nan 8.290 nan 0.000 0.530 106 E N -0.317 119.515 120.200 -0.613 0.000 2.583 106 E HA 0.180 -8.231 4.350 -21.269 0.000 0.213 106 E C 0.708 177.154 176.600 -0.256 0.000 0.989 106 E CA -0.564 55.688 56.400 -0.247 0.000 0.991 106 E CB 0.502 30.184 29.700 -0.031 0.000 1.040 106 E HN 0.635 nan 8.360 nan 0.000 0.481 107 I N -0.237 120.119 120.570 -0.356 0.000 2.872 107 I HA 0.201 -8.391 4.170 -21.269 0.000 0.291 107 I C 0.000 175.764 176.117 -0.589 0.000 1.216 107 I CA -0.072 60.912 61.300 -0.527 0.000 1.424 107 I CB 0.497 38.099 38.000 -0.663 0.000 1.351 107 I HN -0.108 nan 8.210 nan 0.000 0.592 108 R N 4.538 124.439 120.500 -0.998 0.000 2.604 108 R HA 0.613 -7.808 4.340 -21.269 0.000 0.261 108 R C -2.276 173.185 176.300 -1.397 0.000 1.080 108 R CA -0.581 55.016 56.100 -0.838 0.000 0.917 108 R CB 1.304 31.423 30.300 -0.301 0.000 1.252 108 R HN 0.646 nan 8.270 nan 0.000 0.456 109 F N 1.528 121.065 119.950 -0.689 0.000 2.563 109 F HA 0.379 -7.855 4.527 -21.268 0.000 0.316 109 F C 0.903 176.586 175.800 -0.195 0.000 1.076 109 F CA -0.792 56.868 58.000 -0.567 0.000 0.921 109 F CB 2.587 41.023 39.000 -0.939 0.000 1.209 109 F HN 0.636 nan 8.300 nan 0.000 0.462 110 E N 0.551 120.778 120.200 0.045 0.000 2.358 110 E HA 0.012 -8.399 4.350 -21.269 0.000 0.195 110 E C -0.136 176.536 176.600 0.120 0.000 1.010 110 E CA 0.737 57.179 56.400 0.070 0.000 0.856 110 E CB 0.289 30.008 29.700 0.032 0.000 0.795 110 E HN 0.246 nan 8.360 nan 0.000 0.504 111 K N 0.305 120.789 120.400 0.140 0.000 2.422 111 K HA 0.157 -8.284 4.320 -21.269 0.000 0.251 111 K C 0.226 176.945 176.600 0.199 0.000 0.933 111 K CA -0.242 56.132 56.287 0.145 0.000 0.798 111 K CB 2.268 34.826 32.500 0.095 0.000 1.238 111 K HN -0.098 nan 8.250 nan 0.000 0.428 112 E N 1.305 121.611 120.200 0.176 0.000 2.046 112 E HA -0.093 -8.505 4.350 -21.269 0.000 0.190 112 E C -0.358 176.137 176.600 -0.176 0.000 0.982 112 E CA 1.314 57.752 56.400 0.063 0.000 0.800 112 E CB 0.288 29.947 29.700 -0.069 0.000 0.756 112 E HN 0.497 nan 8.360 nan 0.000 0.449 113 H N -2.349 116.788 119.070 0.112 0.000 2.710 113 H HA 0.580 -7.626 4.556 -21.270 0.000 0.361 113 H C -0.705 174.646 175.328 0.039 0.000 1.175 113 H CA -0.121 55.965 56.048 0.063 0.000 1.206 113 H CB 2.329 32.120 29.762 0.047 0.000 1.750 113 H HN 0.202 nan 8.280 nan 0.000 0.553 114 G N 2.068 110.970 108.800 0.170 0.000 2.781 114 G HA2 -0.111 -8.912 3.960 -21.269 0.000 0.468 114 G HA3 -0.111 -8.912 3.960 -21.269 0.000 0.468 114 G C -2.447 172.480 174.900 0.045 0.000 1.186 114 G CA -0.694 44.456 45.100 0.083 0.000 1.220 114 G HN 0.450 nan 8.290 nan 0.000 0.564 115 P HA -0.009 nan 4.420 nan 0.000 0.222 115 P C 0.827 178.130 177.300 0.004 0.000 1.147 115 P CA 1.709 64.820 63.100 0.017 0.000 0.790 115 P CB 0.250 31.960 31.700 0.016 0.000 0.780 116 D N -1.404 119.001 120.400 0.008 0.000 2.402 116 D HA 0.090 -8.031 4.640 -21.269 0.000 0.216 116 D C 0.583 176.888 176.300 0.008 0.000 1.128 116 D CA -0.133 53.870 54.000 0.005 0.000 0.833 116 D CB -0.254 40.550 40.800 0.006 0.000 0.971 116 D HN 0.181 nan 8.370 nan 0.000 0.503 117 L N 0.042 121.270 121.223 0.007 0.000 2.376 117 L HA 0.401 -8.020 4.340 -21.269 0.000 0.267 117 L C 0.516 177.384 176.870 -0.003 0.000 1.035 117 L CA -1.056 53.790 54.840 0.011 0.000 0.800 117 L CB 1.106 43.178 42.059 0.022 0.000 1.290 117 L HN -0.212 nan 8.230 nan 0.000 0.462 118 E N 1.472 121.685 120.200 0.021 0.000 1.856 118 E HA 0.147 -8.264 4.350 -21.269 0.000 0.263 118 E C -0.708 175.894 176.600 0.003 0.000 1.137 118 E CA -0.224 56.206 56.400 0.050 0.000 1.007 118 E CB 0.446 30.232 29.700 0.143 0.000 1.117 118 E HN 0.535 nan 8.360 nan 0.000 0.438 119 S N 0.162 115.734 115.700 -0.215 0.000 2.648 119 S HA 0.272 -8.020 4.470 -21.269 0.000 0.305 119 S C 0.495 174.705 174.600 -0.649 0.000 1.094 119 S CA -0.973 57.080 58.200 -0.246 0.000 0.983 119 S CB 0.875 64.035 63.200 -0.066 0.000 1.101 119 S HN 0.557 nan 8.310 nan 0.000 0.514 120 W N 0.862 121.934 121.300 -0.380 0.000 2.342 120 W HA -0.055 -8.158 4.660 -21.272 0.000 0.297 120 W C 2.501 178.953 176.519 -0.112 0.000 1.213 120 W CA 1.448 58.585 57.345 -0.346 0.000 1.251 120 W CB -0.134 29.123 29.460 -0.337 0.000 1.136 120 W HN 0.981 nan 8.180 nan 0.000 0.526 121 E N 0.534 120.783 120.200 0.081 0.000 2.038 121 E HA -0.286 -8.697 4.350 -21.269 0.000 0.195 121 E C 2.267 178.896 176.600 0.048 0.000 1.000 121 E CA 1.807 58.257 56.400 0.083 0.000 0.803 121 E CB -0.362 29.402 29.700 0.106 0.000 0.750 121 E HN 0.173 nan 8.360 nan 0.000 0.448 122 A N 0.522 123.312 122.820 -0.051 0.000 1.902 122 A HA -0.199 -8.640 4.320 -21.269 0.000 0.217 122 A C 1.910 179.434 177.584 -0.100 0.000 1.181 122 A CA 1.491 53.482 52.037 -0.078 0.000 0.623 122 A CB -1.257 17.680 19.000 -0.104 0.000 0.818 122 A HN 0.707 nan 8.150 nan 0.000 0.443 123 W N -0.527 120.516 121.300 -0.427 0.000 2.358 123 W HA -0.143 -8.238 4.660 -21.259 0.000 0.303 123 W C 1.678 178.064 176.519 -0.221 0.000 1.208 123 W CA 1.777 58.866 57.345 -0.427 0.000 1.274 123 W CB -0.398 28.536 29.460 -0.877 0.000 1.138 123 W HN 0.273 nan 8.180 nan 0.000 0.515 124 F N 0.778 120.664 119.950 -0.107 0.000 2.234 124 F HA -0.003 -8.240 4.527 -21.272 0.000 0.299 124 F C 2.593 178.245 175.800 -0.246 0.000 1.087 124 F CA 1.824 59.670 58.000 -0.257 0.000 1.340 124 F CB -1.082 37.860 39.000 -0.097 0.000 1.031 124 F HN -0.022 nan 8.300 nan 0.000 0.500 125 G N -0.742 108.057 108.800 -0.000 0.000 2.491 125 G HA2 -0.282 -9.083 3.960 -21.269 0.000 0.218 125 G HA3 -0.282 -9.083 3.960 -21.269 0.000 0.218 125 G C 1.892 176.729 174.900 -0.105 0.000 1.180 125 G CA 1.266 46.343 45.100 -0.039 0.000 0.774 125 G HN 0.354 nan 8.290 nan 0.000 0.562 126 S N -0.440 115.151 115.700 -0.182 0.000 2.368 126 S HA -0.114 -8.405 4.470 -21.269 0.000 0.225 126 S C 1.993 176.436 174.600 -0.261 0.000 1.030 126 S CA 1.220 59.310 58.200 -0.182 0.000 0.999 126 S CB -0.410 62.674 63.200 -0.192 0.000 0.844 126 S HN 0.497 nan 8.310 nan 0.000 0.459 127 Y N 1.850 121.745 120.300 -0.674 0.000 2.220 127 Y HA -0.078 -8.282 4.550 -21.257 0.000 0.291 127 Y C 2.845 178.524 175.900 -0.369 0.000 1.129 127 Y CA 1.356 59.015 58.100 -0.734 0.000 1.161 127 Y CB -0.657 36.919 38.460 -1.474 0.000 0.997 127 Y HN 0.244 nan 8.280 nan 0.000 0.522 128 S N -0.174 115.431 115.700 -0.158 0.000 2.368 128 S HA -0.201 -8.492 4.470 -21.269 0.000 0.225 128 S C 1.723 176.256 174.600 -0.112 0.000 1.030 128 S CA 1.813 59.963 58.200 -0.083 0.000 0.999 128 S CB -0.546 62.656 63.200 0.002 0.000 0.844 128 S HN 0.568 nan 8.310 nan 0.000 0.459 129 D N 0.998 121.337 120.400 -0.101 0.000 2.116 129 D HA -0.147 -8.268 4.640 -21.269 0.000 0.193 129 D C 1.909 178.140 176.300 -0.115 0.000 0.998 129 D CA 1.356 55.322 54.000 -0.057 0.000 0.836 129 D CB -0.454 40.346 40.800 0.001 0.000 0.951 129 D HN 0.457 nan 8.370 nan 0.000 0.449 130 M N -0.389 119.038 119.600 -0.288 0.000 2.086 130 M HA -0.173 -8.454 4.480 -21.269 0.000 0.261 130 M C 1.814 177.951 176.300 -0.271 0.000 1.067 130 M CA 1.247 56.163 55.300 -0.639 0.000 1.116 130 M CB 0.057 32.195 32.600 -0.769 0.000 1.348 130 M HN -0.082 nan 8.290 nan 0.000 0.407 131 M N 0.221 119.681 119.600 -0.233 0.000 2.159 131 M HA -0.103 -8.385 4.480 -21.269 0.000 0.263 131 M C 2.444 178.754 176.300 0.017 0.000 1.063 131 M CA 1.790 57.099 55.300 0.016 0.000 1.110 131 M CB -1.823 30.756 32.600 -0.036 0.000 1.374 131 M HN 0.471 nan 8.290 nan 0.000 0.411 132 A N -0.739 122.054 122.820 -0.046 0.000 1.908 132 A HA -0.241 -8.682 4.320 -21.269 0.000 0.218 132 A C 2.053 179.615 177.584 -0.036 0.000 1.181 132 A CA 2.321 54.329 52.037 -0.048 0.000 0.627 132 A CB -1.176 17.807 19.000 -0.030 0.000 0.818 132 A HN 0.619 nan 8.150 nan 0.000 0.445 133 H N -1.985 117.005 119.070 -0.134 0.000 2.319 133 H HA -0.195 -8.360 4.556 -21.202 0.000 0.299 133 H C 1.709 176.939 175.328 -0.164 0.000 1.092 133 H CA 2.413 58.353 56.048 -0.181 0.000 1.302 133 H CB -0.331 29.245 29.762 -0.310 0.000 1.373 133 H HN 0.522 nan 8.280 nan 0.000 0.497 134 Y N -0.201 120.150 120.300 0.085 0.000 2.395 134 Y HA 0.112 -8.085 4.550 -21.244 0.000 0.293 134 Y C 2.685 178.590 175.900 0.008 0.000 1.123 134 Y CA 0.726 58.926 58.100 0.167 0.000 1.227 134 Y CB -0.613 38.135 38.460 0.480 0.000 1.012 134 Y HN 0.417 nan 8.280 nan 0.000 0.552 135 A N -0.494 122.163 122.820 -0.273 0.000 1.933 135 A HA -0.269 -8.710 4.320 -21.269 0.000 0.218 135 A C 1.941 179.406 177.584 -0.200 0.000 1.175 135 A CA 2.089 53.684 52.037 -0.737 0.000 0.628 135 A CB -0.974 17.588 19.000 -0.730 0.000 0.814 135 A HN 0.562 nan 8.150 nan 0.000 0.444 136 H N -0.388 118.580 119.070 -0.170 0.000 2.357 136 H HA -0.055 4.466 4.556 -0.058 0.000 0.301 136 H C 1.840 177.135 175.328 -0.055 0.000 1.082 136 H CA 1.839 57.832 56.048 -0.092 0.000 1.342 136 H CB -0.199 29.489 29.762 -0.123 0.000 1.389 136 H HN 0.122 nan 8.280 nan 0.000 0.511 137 V N 0.753 120.592 119.914 -0.125 0.000 2.287 137 V HA -0.302 -8.943 4.120 -21.269 0.000 0.248 137 V C 2.740 178.858 176.094 0.040 0.000 1.053 137 V CA 1.793 64.061 62.300 -0.053 0.000 1.027 137 V CB -1.345 30.533 31.823 0.092 0.000 0.646 137 V HN 0.694 nan 8.190 nan 0.000 0.447 138 A N -0.171 122.708 122.820 0.098 0.000 1.908 138 A HA -0.313 -8.755 4.320 -21.269 0.000 0.218 138 A C 2.339 180.071 177.584 0.246 0.000 1.181 138 A CA 2.429 54.558 52.037 0.154 0.000 0.627 138 A CB -0.534 18.441 19.000 -0.043 0.000 0.818 138 A HN 0.570 nan 8.150 nan 0.000 0.445 139 K N -0.535 120.005 120.400 0.234 0.000 2.002 139 K HA -0.154 -8.595 4.320 -21.269 0.000 0.209 139 K C 2.285 178.903 176.600 0.030 0.000 1.048 139 K CA 1.523 57.923 56.287 0.188 0.000 0.930 139 K CB -0.214 32.349 32.500 0.104 0.000 0.714 139 K HN 0.418 nan 8.250 nan 0.000 0.438 140 R N -0.227 120.211 120.500 -0.103 0.000 2.120 140 R HA -0.078 -8.499 4.340 -21.269 0.000 0.234 140 R C 2.004 178.303 176.300 -0.003 0.000 1.123 140 R CA 1.832 57.867 56.100 -0.108 0.000 0.975 140 R CB -0.250 29.925 30.300 -0.208 0.000 0.866 140 R HN 0.455 nan 8.270 nan 0.000 0.446 141 T N -3.278 111.310 114.554 0.057 0.000 3.107 141 T HA 0.190 -8.221 4.350 -21.269 0.000 0.249 141 T C 1.185 175.999 174.700 0.190 0.000 1.096 141 T CA 0.334 62.507 62.100 0.121 0.000 1.012 141 T CB 0.763 69.718 68.868 0.145 0.000 0.977 141 T HN 0.361 nan 8.240 nan 0.000 0.527 142 G N 0.873 109.761 108.800 0.146 0.000 2.225 142 G HA2 -0.278 -9.080 3.960 -21.269 0.000 0.267 142 G HA3 -0.278 -9.080 3.960 -21.269 0.000 0.267 142 G C 0.296 175.340 174.900 0.240 0.000 1.024 142 G CA -0.189 44.977 45.100 0.109 0.000 0.784 142 G HN 0.737 nan 8.290 nan 0.000 0.507 143 C N 0.142 119.659 119.300 0.362 0.000 2.634 143 C HA 0.303 -7.998 4.460 -21.269 0.000 0.418 143 C C 1.860 177.117 174.990 0.446 0.000 1.373 143 C CA 0.287 59.547 59.018 0.403 0.000 1.756 143 C CB 0.471 28.422 27.740 0.352 0.000 2.589 143 C HN 0.657 nan 8.230 nan 0.000 0.602 144 E N 1.059 121.485 120.200 0.378 0.000 2.358 144 E HA 0.060 -8.351 4.350 -21.269 0.000 0.195 144 E C 0.449 177.405 176.600 0.593 0.000 1.010 144 E CA 0.725 57.343 56.400 0.363 0.000 0.856 144 E CB 0.152 29.912 29.700 0.101 0.000 0.795 144 E HN 0.706 nan 8.360 nan 0.000 0.504 145 M N -0.326 119.668 119.600 0.656 0.000 2.531 145 M HA 0.433 -7.848 4.480 -21.269 0.000 0.286 145 M C -1.839 174.712 176.300 0.420 0.000 1.232 145 M CA -0.895 54.738 55.300 0.554 0.000 0.877 145 M CB 1.787 34.600 32.600 0.355 0.000 1.726 145 M HN -0.050 nan 8.290 nan 0.000 0.463 146 F N 2.920 122.957 119.950 0.144 0.000 2.547 146 F HA 0.615 -7.606 4.527 -21.246 0.000 0.316 146 F C -1.368 174.498 175.800 0.110 0.000 1.121 146 F CA -0.690 57.285 58.000 -0.041 0.000 0.911 146 F CB 1.429 40.151 39.000 -0.463 0.000 1.179 146 F HN 0.624 nan 8.300 nan 0.000 0.443 147 C N 7.778 126.800 119.300 -0.463 0.000 2.264 147 C HA 0.494 -7.807 4.460 -21.269 0.000 0.324 147 C C 1.358 176.187 174.990 -0.269 0.000 1.267 147 C CA -0.311 58.589 59.018 -0.197 0.000 1.618 147 C CB -0.432 27.230 27.740 -0.130 0.000 2.278 147 C HN 0.836 nan 8.230 nan 0.000 0.499 148 V N 4.328 124.366 119.914 0.207 0.000 3.461 148 V HA 0.498 -8.144 4.120 -21.269 0.000 0.267 148 V C 0.869 177.365 176.094 0.670 0.000 1.186 148 V CA 1.116 63.702 62.300 0.476 0.000 1.154 148 V CB -0.961 31.255 31.823 0.656 0.000 0.802 148 V HN 1.179 nan 8.190 nan 0.000 0.474 149 G N -2.051 107.080 108.800 0.552 0.000 2.489 149 G HA2 0.453 -8.348 3.960 -21.269 0.000 0.291 149 G HA3 0.453 -8.348 3.960 -21.269 0.000 0.291 149 G C -1.780 173.202 174.900 0.137 0.000 1.487 149 G CA 0.117 45.621 45.100 0.675 0.000 0.795 149 G HN 0.579 nan 8.290 nan 0.000 0.513 150 C N 0.734 120.127 119.300 0.155 0.000 2.522 150 C HA 0.723 -7.578 4.460 -21.269 0.000 0.344 150 C C 0.604 175.604 174.990 0.018 0.000 1.104 150 C CA -0.096 58.890 59.018 -0.052 0.000 1.317 150 C CB -0.531 27.204 27.740 -0.007 0.000 1.896 150 C HN 1.100 nan 8.230 nan 0.000 0.443 151 E N 3.936 124.098 120.200 -0.064 0.000 2.637 151 E HA -0.179 -8.590 4.350 -21.269 0.000 0.265 151 E C -0.064 176.525 176.600 -0.018 0.000 1.073 151 E CA 0.467 56.902 56.400 0.058 0.000 0.778 151 E CB -0.484 29.375 29.700 0.266 0.000 1.362 151 E HN 0.738 nan 8.360 nan 0.000 0.413 152 M N 0.329 120.013 119.600 0.140 0.000 3.690 152 M HA 0.082 -8.200 4.480 -21.269 0.000 0.209 152 M C 1.264 177.615 176.300 0.084 0.000 1.403 152 M CA 0.540 55.924 55.300 0.140 0.000 1.621 152 M CB -0.784 32.116 32.600 0.500 0.000 1.056 152 M HN -0.005 nan 8.290 nan 0.000 0.593 153 T N 0.726 115.224 114.554 -0.094 0.000 2.684 153 T HA -0.136 -8.547 4.350 -21.269 0.000 0.267 153 T C 1.911 176.591 174.700 -0.033 0.000 1.036 153 T CA 2.477 64.543 62.100 -0.056 0.000 1.148 153 T CB -0.115 68.711 68.868 -0.069 0.000 0.863 153 T HN 0.670 nan 8.240 nan 0.000 0.436 154 T N 0.717 115.240 114.554 -0.052 0.000 2.915 154 T HA 0.137 -8.274 4.350 -21.269 0.000 0.269 154 T C 2.179 176.912 174.700 0.055 0.000 1.071 154 T CA 0.939 63.062 62.100 0.038 0.000 1.132 154 T CB -0.403 68.524 68.868 0.099 0.000 0.878 154 T HN 0.356 nan 8.240 nan 0.000 0.479 155 A N 1.634 124.518 122.820 0.108 0.000 2.016 155 A HA 0.094 -8.347 4.320 -21.269 0.000 0.217 155 A C 2.225 180.094 177.584 0.475 0.000 1.162 155 A CA 0.978 53.096 52.037 0.136 0.000 0.662 155 A CB -0.512 18.674 19.000 0.310 0.000 0.812 155 A HN 0.576 nan 8.150 nan 0.000 0.450 156 E N 0.126 120.528 120.200 0.337 0.000 2.086 156 E HA -0.184 -8.596 4.350 -21.269 0.000 0.200 156 E C -0.729 175.957 176.600 0.143 0.000 1.012 156 E CA 1.702 58.221 56.400 0.198 0.000 0.812 156 E CB -0.866 28.808 29.700 -0.044 0.000 0.743 156 E HN 0.532 nan 8.360 nan 0.000 0.453 157 P HA -0.129 nan 4.420 nan 0.000 0.228 157 P C -0.465 176.631 177.300 -0.340 0.000 1.151 157 P CA 1.138 64.113 63.100 -0.208 0.000 0.770 157 P CB -0.183 31.326 31.700 -0.319 0.000 0.786 158 H N 0.040 119.032 119.070 -0.131 0.000 2.970 158 H HA 0.132 -8.073 4.556 -21.269 0.000 0.226 158 H C 1.612 176.853 175.328 -0.144 0.000 1.909 158 H CA -0.030 55.873 56.048 -0.243 0.000 1.388 158 H CB -0.443 29.043 29.762 -0.460 0.000 1.773 158 H HN 0.216 nan 8.280 nan 0.000 0.559 159 E N 2.031 122.214 120.200 -0.028 0.000 2.051 159 E HA -0.229 -8.640 4.350 -21.269 0.000 0.192 159 E C 2.163 178.710 176.600 -0.087 0.000 0.991 159 E CA 1.080 57.489 56.400 0.016 0.000 0.799 159 E CB 0.117 29.840 29.700 0.037 0.000 0.748 159 E HN 0.690 nan 8.360 nan 0.000 0.449 160 A N 0.687 123.436 122.820 -0.118 0.000 1.902 160 A HA -0.200 -8.641 4.320 -21.269 0.000 0.217 160 A C 2.176 179.613 177.584 -0.244 0.000 1.181 160 A CA 1.749 53.707 52.037 -0.132 0.000 0.623 160 A CB -0.493 18.453 19.000 -0.090 0.000 0.818 160 A HN 0.294 nan 8.150 nan 0.000 0.443 161 M N -2.612 116.712 119.600 -0.460 0.000 2.175 161 M HA -0.150 -8.431 4.480 -21.269 0.000 0.264 161 M C 2.119 177.912 176.300 -0.845 0.000 1.063 161 M CA 1.321 56.099 55.300 -0.871 0.000 1.119 161 M CB -0.331 31.237 32.600 -1.721 0.000 1.377 161 M HN 0.641 nan 8.290 nan 0.000 0.415 162 W N 0.695 121.596 121.300 -0.665 0.000 2.358 162 W HA -0.147 -8.250 4.660 -21.272 0.000 0.303 162 W C 2.522 178.787 176.519 -0.424 0.000 1.208 162 W CA 1.025 58.051 57.345 -0.532 0.000 1.274 162 W CB -0.180 28.588 29.460 -1.153 0.000 1.138 162 W HN 0.111 nan 8.180 nan 0.000 0.515 163 R N -0.036 120.385 120.500 -0.133 0.000 2.096 163 R HA -0.169 -8.591 4.340 -21.269 0.000 0.235 163 R C 2.081 178.373 176.300 -0.014 0.000 1.127 163 R CA 1.353 57.423 56.100 -0.049 0.000 0.968 163 R CB -0.549 29.735 30.300 -0.027 0.000 0.861 163 R HN 0.139 nan 8.270 nan 0.000 0.440 164 E N 0.548 120.711 120.200 -0.062 0.000 2.051 164 E HA -0.144 -8.555 4.350 -21.269 0.000 0.192 164 E C 1.648 178.257 176.600 0.016 0.000 0.991 164 E CA 1.673 58.052 56.400 -0.035 0.000 0.799 164 E CB -0.016 29.637 29.700 -0.078 0.000 0.748 164 E HN 0.188 nan 8.360 nan 0.000 0.449 165 T N 1.675 116.250 114.554 0.035 0.000 2.720 165 T HA -0.131 -8.543 4.350 -21.269 0.000 0.268 165 T C 2.100 176.903 174.700 0.172 0.000 1.037 165 T CA 1.583 63.760 62.100 0.128 0.000 1.144 165 T CB -0.222 68.779 68.868 0.222 0.000 0.864 165 T HN 0.180 nan 8.240 nan 0.000 0.444 166 I N 1.219 121.903 120.570 0.190 0.000 2.252 166 I HA -0.153 -8.745 4.170 -21.269 0.000 0.245 166 I C 2.910 179.116 176.117 0.149 0.000 1.102 166 I CA 1.085 62.510 61.300 0.208 0.000 1.385 166 I CB -0.473 37.651 38.000 0.206 0.000 1.064 166 I HN 0.184 nan 8.210 nan 0.000 0.414 167 A N 0.674 123.555 122.820 0.101 0.000 1.933 167 A HA -0.244 -8.686 4.320 -21.269 0.000 0.218 167 A C 2.403 180.026 177.584 0.066 0.000 1.175 167 A CA 1.779 53.862 52.037 0.077 0.000 0.628 167 A CB -0.619 18.412 19.000 0.051 0.000 0.814 167 A HN 0.339 nan 8.150 nan 0.000 0.444 168 R N -0.555 119.980 120.500 0.058 0.000 2.075 168 R HA -0.077 -8.498 4.340 -21.269 0.000 0.232 168 R C 1.928 178.250 176.300 0.036 0.000 1.126 168 R CA 1.656 57.779 56.100 0.039 0.000 0.963 168 R CB -0.427 29.889 30.300 0.027 0.000 0.858 168 R HN 0.280 nan 8.270 nan 0.000 0.435 169 V N 1.332 121.280 119.914 0.057 0.000 2.295 169 V HA -0.270 -8.911 4.120 -21.269 0.000 0.246 169 V C 2.410 178.551 176.094 0.080 0.000 1.049 169 V CA 1.798 64.109 62.300 0.019 0.000 1.024 169 V CB -0.519 31.345 31.823 0.070 0.000 0.648 169 V HN 0.350 nan 8.190 nan 0.000 0.447 170 R N 0.125 120.696 120.500 0.120 0.000 2.139 170 R HA -0.148 -8.569 4.340 -21.269 0.000 0.243 170 R C 2.252 178.598 176.300 0.077 0.000 1.145 170 R CA 1.891 58.061 56.100 0.117 0.000 0.976 170 R CB -1.484 28.881 30.300 0.108 0.000 0.866 170 R HN 0.555 nan 8.270 nan 0.000 0.449 171 T N 1.318 115.907 114.554 0.060 0.000 2.788 171 T HA -0.074 -8.485 4.350 -21.269 0.000 0.268 171 T C 1.383 176.112 174.700 0.049 0.000 1.044 171 T CA 1.134 63.259 62.100 0.042 0.000 1.139 171 T CB 0.041 68.926 68.868 0.028 0.000 0.867 171 T HN 0.269 nan 8.240 nan 0.000 0.454 172 E N -0.587 119.650 120.200 0.062 0.000 2.415 172 E HA 0.156 -8.256 4.350 -21.269 0.000 0.197 172 E C -0.313 176.378 176.600 0.151 0.000 1.007 172 E CA 0.191 56.648 56.400 0.094 0.000 0.890 172 E CB 0.365 30.099 29.700 0.058 0.000 0.891 172 E HN 0.559 nan 8.360 nan 0.000 0.496 173 Y N 1.234 121.515 120.300 -0.031 0.000 2.401 173 Y HA 0.193 -8.030 4.550 -21.289 0.000 0.330 173 Y C -1.170 174.739 175.900 0.016 0.000 1.071 173 Y CA -1.155 56.925 58.100 -0.033 0.000 1.049 173 Y CB 1.343 39.726 38.460 -0.128 0.000 1.239 173 Y HN -0.158 nan 8.280 nan 0.000 0.437 174 D N 1.757 121.832 120.400 -0.542 0.000 2.462 174 D HA 0.307 -7.814 4.640 -21.269 0.000 0.221 174 D C 0.847 176.862 176.300 -0.475 0.000 1.173 174 D CA 0.023 53.805 54.000 -0.363 0.000 0.831 174 D CB 0.605 41.299 40.800 -0.176 0.000 1.001 174 D HN 0.663 nan 8.370 nan 0.000 0.499 175 G N 0.118 108.275 108.800 -1.071 0.000 2.509 175 G HA2 0.508 -8.293 3.960 -21.269 0.000 0.269 175 G HA3 0.508 -8.293 3.960 -21.269 0.000 0.269 175 G C -0.256 174.660 174.900 0.026 0.000 1.416 175 G CA -0.927 43.881 45.100 -0.486 0.000 1.052 175 G HN 0.185 nan 8.290 nan 0.000 0.542 176 L N -0.281 121.108 121.223 0.276 0.000 2.380 176 L HA 0.363 -8.058 4.340 -21.269 0.000 0.273 176 L C -0.260 176.877 176.870 0.445 0.000 1.138 176 L CA -0.366 54.652 54.840 0.297 0.000 0.832 176 L CB 1.301 43.497 42.059 0.228 0.000 1.124 176 L HN 0.003 nan 8.230 nan 0.000 0.454 177 V N 2.214 122.345 119.914 0.361 0.000 2.540 177 V HA 0.512 -8.129 4.120 -21.269 0.000 0.302 177 V C -0.021 176.272 176.094 0.332 0.000 1.035 177 V CA -0.392 62.153 62.300 0.407 0.000 0.873 177 V CB 2.040 34.113 31.823 0.417 0.000 0.992 177 V HN 0.826 nan 8.190 nan 0.000 0.428 178 T N 3.439 118.192 114.554 0.332 0.000 2.906 178 T HA 0.650 -7.761 4.350 -21.269 0.000 0.295 178 T C -1.859 173.059 174.700 0.363 0.000 1.075 178 T CA -0.379 61.905 62.100 0.307 0.000 1.005 178 T CB 1.504 70.513 68.868 0.236 0.000 1.136 178 T HN 0.572 nan 8.240 nan 0.000 0.498 179 Y N 3.019 123.494 120.300 0.291 0.000 2.364 179 Y HA 0.526 -7.687 4.550 -21.272 0.000 0.340 179 Y C -0.174 175.856 175.900 0.218 0.000 0.975 179 Y CA -1.036 57.209 58.100 0.241 0.000 1.089 179 Y CB 1.265 39.851 38.460 0.209 0.000 1.192 179 Y HN 0.720 nan 8.280 nan 0.000 0.454 180 N N 6.566 124.854 118.700 -0.686 0.000 2.527 180 N HA 0.376 -7.645 4.740 -21.269 0.000 0.236 180 N C -0.571 174.447 175.510 -0.820 0.000 0.999 180 N CA -0.657 52.064 53.050 -0.549 0.000 0.935 180 N CB 0.276 38.560 38.487 -0.338 0.000 1.132 180 N HN 0.780 nan 8.380 nan 0.000 0.511 181 C N 2.468 121.525 119.300 -0.405 0.000 2.403 181 C HA 0.501 -7.800 4.460 -21.269 0.000 0.361 181 C C 0.748 175.692 174.990 -0.077 0.000 1.274 181 C CA -1.040 57.874 59.018 -0.172 0.000 2.433 181 C CB 0.421 28.251 27.740 0.150 0.000 2.323 181 C HN 0.661 nan 8.230 nan 0.000 0.614 182 N N 0.598 119.284 118.700 -0.025 0.000 2.467 182 N HA 0.212 -7.809 4.740 -21.269 0.000 0.262 182 N C 0.173 175.603 175.510 -0.134 0.000 1.234 182 N CA -0.082 52.926 53.050 -0.069 0.000 0.952 182 N CB 0.404 38.853 38.487 -0.064 0.000 1.158 182 N HN 0.933 nan 8.380 nan 0.000 0.463 183 H N 0.348 119.316 119.070 -0.170 0.000 3.038 183 H HA 0.142 -8.063 4.556 -21.269 0.000 0.338 183 H C 1.041 176.323 175.328 -0.075 0.000 1.041 183 H CA 0.742 56.617 56.048 -0.289 0.000 1.394 183 H CB -0.165 29.142 29.762 -0.759 0.000 1.357 183 H HN 0.811 nan 8.280 nan 0.000 0.600 184 G N 3.535 112.435 108.800 0.168 0.000 2.179 184 G HA2 -0.288 -9.090 3.960 -21.269 0.000 0.260 184 G HA3 -0.288 -9.090 3.960 -21.269 0.000 0.260 184 G C 1.273 176.288 174.900 0.190 0.000 0.977 184 G CA 0.322 45.514 45.100 0.152 0.000 0.641 184 G HN 0.607 nan 8.290 nan 0.000 0.533 185 R N 0.009 120.603 120.500 0.156 0.000 2.397 185 R HA 0.265 -8.156 4.340 -21.269 0.000 0.241 185 R C 1.924 178.366 176.300 0.236 0.000 0.914 185 R CA 0.742 56.979 56.100 0.228 0.000 1.071 185 R CB 0.020 30.376 30.300 0.093 0.000 1.116 185 R HN 0.504 nan 8.270 nan 0.000 0.524 186 E N 1.539 121.875 120.200 0.227 0.000 2.097 186 E HA -0.213 -8.624 4.350 -21.269 0.000 0.196 186 E C 1.641 178.402 176.600 0.268 0.000 1.000 186 E CA 1.782 58.350 56.400 0.280 0.000 0.804 186 E CB 0.032 29.822 29.700 0.150 0.000 0.740 186 E HN 0.375 nan 8.360 nan 0.000 0.454 187 E N -0.071 120.150 120.200 0.036 0.000 2.481 187 E HA -0.131 -8.542 4.350 -21.269 0.000 0.195 187 E C 0.945 177.433 176.600 -0.187 0.000 1.047 187 E CA 0.905 57.257 56.400 -0.080 0.000 0.867 187 E CB -0.144 29.417 29.700 -0.233 0.000 0.858 187 E HN 0.528 nan 8.360 nan 0.000 0.513 188 H N 0.156 119.253 119.070 0.043 0.000 2.553 188 H HA 0.206 -8.000 4.556 -21.269 0.000 0.276 188 H C 0.496 175.712 175.328 -0.187 0.000 0.979 188 H CA 0.112 56.130 56.048 -0.050 0.000 1.268 188 H CB 0.695 30.423 29.762 -0.057 0.000 1.450 188 H HN -0.113 nan 8.280 nan 0.000 0.527 189 V N 2.369 122.125 119.914 -0.262 0.000 2.655 189 V HA -0.044 -8.685 4.120 -21.269 0.000 0.300 189 V C 1.007 176.631 176.094 -0.782 0.000 1.044 189 V CA 0.425 62.225 62.300 -0.833 0.000 1.095 189 V CB 1.091 31.902 31.823 -1.687 0.000 0.952 189 V HN 0.447 nan 8.190 nan 0.000 0.485 190 R N 3.805 123.907 120.500 -0.662 0.000 2.397 190 R HA 0.168 -8.253 4.340 -21.269 0.000 0.241 190 R C 0.637 176.821 176.300 -0.193 0.000 0.914 190 R CA 0.263 56.196 56.100 -0.279 0.000 1.071 190 R CB 0.048 30.295 30.300 -0.089 0.000 1.116 190 R HN 0.845 nan 8.270 nan 0.000 0.524 191 F N -4.149 115.579 119.950 -0.369 0.000 2.735 191 F HA 0.358 -7.875 4.527 -21.267 0.000 0.304 191 F C 0.930 176.649 175.800 -0.136 0.000 1.119 191 F CA -1.595 56.272 58.000 -0.222 0.000 1.280 191 F CB -0.553 38.314 39.000 -0.222 0.000 0.994 191 F HN -0.189 nan 8.300 nan 0.000 0.520 192 W N 2.647 123.809 121.300 -0.230 0.000 2.364 192 W HA -0.209 -8.312 4.660 -21.271 0.000 0.281 192 W C 2.072 178.600 176.519 0.014 0.000 1.219 192 W CA 1.042 58.276 57.345 -0.186 0.000 1.220 192 W CB -0.027 29.160 29.460 -0.455 0.000 1.127 192 W HN 0.308 nan 8.180 nan 0.000 0.556 193 D N 0.202 120.782 120.400 0.300 0.000 2.221 193 D HA -0.177 -8.298 4.640 -21.269 0.000 0.204 193 D C 1.932 178.368 176.300 0.227 0.000 0.982 193 D CA 1.535 55.685 54.000 0.250 0.000 0.857 193 D CB -0.665 40.263 40.800 0.213 0.000 0.934 193 D HN 0.222 nan 8.370 nan 0.000 0.475 194 A N 0.824 123.796 122.820 0.255 0.000 2.208 194 A HA 0.283 -8.158 4.320 -21.269 0.000 0.209 194 A C 1.319 179.061 177.584 0.264 0.000 1.161 194 A CA 0.426 52.605 52.037 0.237 0.000 0.782 194 A CB -0.119 19.018 19.000 0.229 0.000 0.816 194 A HN 0.293 nan 8.150 nan 0.000 0.477 195 V N -4.443 115.654 119.914 0.305 0.000 3.166 195 V HA 0.517 -8.125 4.120 -21.269 0.000 0.317 195 V C 0.131 176.360 176.094 0.225 0.000 1.136 195 V CA -0.556 61.926 62.300 0.304 0.000 1.035 195 V CB 1.408 33.473 31.823 0.403 0.000 1.110 195 V HN 0.129 nan 8.190 nan 0.000 0.450 196 D N 0.339 120.856 120.400 0.195 0.000 2.277 196 D HA 0.274 -7.848 4.640 -21.269 0.000 0.209 196 D C 0.224 176.549 176.300 0.041 0.000 0.970 196 D CA 1.119 55.188 54.000 0.115 0.000 0.874 196 D CB 0.552 41.422 40.800 0.117 0.000 0.982 196 D HN 0.429 nan 8.370 nan 0.000 0.504 197 L N 1.094 122.364 121.223 0.080 0.000 2.436 197 L HA 0.414 -8.007 4.340 -21.269 0.000 0.268 197 L C -0.467 176.371 176.870 -0.054 0.000 0.974 197 L CA -0.696 54.156 54.840 0.020 0.000 0.826 197 L CB 2.999 45.160 42.059 0.170 0.000 1.291 197 L HN -0.286 nan 8.230 nan 0.000 0.406 198 I N 2.364 122.745 120.570 -0.315 0.000 2.441 198 I HA 0.286 -8.305 4.170 -21.269 0.000 0.287 198 I C 0.388 176.136 176.117 -0.615 0.000 1.049 198 I CA 0.327 61.140 61.300 -0.812 0.000 1.381 198 I CB 1.272 38.540 38.000 -1.219 0.000 1.409 198 I HN 0.692 nan 8.210 nan 0.000 0.523 199 S N 4.226 119.575 115.700 -0.584 0.000 2.569 199 S HA 0.847 -7.444 4.470 -21.269 0.000 0.280 199 S C -0.617 173.813 174.600 -0.284 0.000 1.111 199 S CA -0.658 57.166 58.200 -0.626 0.000 0.887 199 S CB 2.131 64.661 63.200 -1.116 0.000 1.095 199 S HN 0.686 nan 8.310 nan 0.000 0.476 200 S N 0.622 116.218 115.700 -0.172 0.000 2.618 200 S HA 0.697 -7.594 4.470 -21.269 0.000 0.277 200 S C -0.877 173.661 174.600 -0.104 0.000 1.138 200 S CA -0.828 57.337 58.200 -0.059 0.000 0.844 200 S CB 1.380 64.619 63.200 0.066 0.000 1.127 200 S HN 0.718 nan 8.310 nan 0.000 0.474 201 S N 1.503 117.108 115.700 -0.158 0.000 2.955 201 S HA 0.506 -7.785 4.470 -21.269 0.000 0.294 201 S C 0.420 174.758 174.600 -0.437 0.000 1.198 201 S CA -0.372 57.651 58.200 -0.295 0.000 1.008 201 S CB -0.126 63.004 63.200 -0.117 0.000 1.279 201 S HN 1.011 nan 8.310 nan 0.000 0.508 202 A N 3.408 125.867 122.820 -0.601 0.000 3.118 202 A HA 0.283 -8.158 4.320 -21.269 0.000 0.256 202 A C -0.271 176.857 177.584 -0.761 0.000 1.667 202 A CA -0.381 51.171 52.037 -0.809 0.000 1.338 202 A CB -0.714 17.633 19.000 -1.088 0.000 1.127 202 A HN 0.774 nan 8.150 nan 0.000 0.634 203 Y N 0.545 120.515 120.300 -0.550 0.000 2.623 203 Y HA 0.202 -8.010 4.550 -21.270 0.000 0.341 203 Y C -0.399 175.207 175.900 -0.491 0.000 1.292 203 Y CA -0.113 57.801 58.100 -0.309 0.000 1.840 203 Y CB -0.634 37.724 38.460 -0.171 0.000 1.865 203 Y HN 0.523 nan 8.280 nan 0.000 0.440 204 Y N 1.863 122.026 120.300 -0.230 0.000 2.308 204 Y HA 0.313 -7.898 4.550 -21.269 0.000 0.329 204 Y C -1.946 173.852 175.900 -0.170 0.000 1.111 204 Y CA -3.563 54.242 58.100 -0.491 0.000 1.179 204 Y CB 0.436 38.118 38.460 -1.297 0.000 1.201 204 Y HN 0.299 nan 8.280 nan 0.000 0.483 205 P HA 0.030 nan 4.420 nan 0.000 0.268 205 P C 0.944 178.371 177.300 0.212 0.000 1.208 205 P CA 0.261 63.450 63.100 0.148 0.000 0.777 205 P CB 0.765 32.524 31.700 0.099 0.000 0.875 206 I N 1.513 122.262 120.570 0.298 0.000 2.143 206 I HA -0.324 -8.915 4.170 -21.269 0.000 0.245 206 I C 1.701 177.972 176.117 0.257 0.000 1.068 206 I CA 2.114 63.604 61.300 0.317 0.000 1.326 206 I CB -0.554 37.563 38.000 0.195 0.000 1.028 206 I HN 0.504 nan 8.210 nan 0.000 0.412 207 D N -0.015 120.474 120.400 0.149 0.000 2.349 207 D HA -0.109 -8.230 4.640 -21.269 0.000 0.224 207 D C 1.876 178.223 176.300 0.078 0.000 1.029 207 D CA 0.440 54.502 54.000 0.104 0.000 0.879 207 D CB -0.168 40.672 40.800 0.066 0.000 0.906 207 D HN 0.236 nan 8.370 nan 0.000 0.528 208 R N -0.698 119.832 120.500 0.049 0.000 2.290 208 R HA 0.117 -8.305 4.340 -21.269 0.000 0.197 208 R C 1.518 177.744 176.300 -0.123 0.000 0.913 208 R CA -0.092 55.976 56.100 -0.054 0.000 1.040 208 R CB -0.638 29.613 30.300 -0.081 0.000 0.992 208 R HN 0.263 nan 8.270 nan 0.000 0.500 209 W N 1.854 123.133 121.300 -0.036 0.000 2.333 209 W HA -0.164 -8.266 4.660 -21.270 0.000 0.316 209 W C 2.284 178.757 176.519 -0.076 0.000 1.215 209 W CA 1.028 58.327 57.345 -0.077 0.000 1.278 209 W CB -0.109 29.309 29.460 -0.070 0.000 1.154 209 W HN -0.044 nan 8.180 nan 0.000 0.486 210 R N 0.229 120.850 120.500 0.202 0.000 2.091 210 R HA -0.154 -8.575 4.340 -21.269 0.000 0.238 210 R C 1.424 177.752 176.300 0.047 0.000 1.136 210 R CA 1.741 57.910 56.100 0.116 0.000 0.959 210 R CB -1.382 28.972 30.300 0.089 0.000 0.856 210 R HN 0.320 nan 8.270 nan 0.000 0.437 211 D N 0.147 120.549 120.400 0.003 0.000 2.178 211 D HA -0.137 -8.258 4.640 -21.269 0.000 0.202 211 D C 1.956 178.199 176.300 -0.096 0.000 0.974 211 D CA 0.874 54.850 54.000 -0.040 0.000 0.841 211 D CB -0.097 40.675 40.800 -0.047 0.000 0.953 211 D HN 0.032 nan 8.370 nan 0.000 0.478 212 R N 0.925 121.320 120.500 -0.174 0.000 2.127 212 R HA 0.009 -8.413 4.340 -21.269 0.000 0.217 212 R C 2.089 178.283 176.300 -0.178 0.000 1.074 212 R CA 0.390 56.302 56.100 -0.314 0.000 0.991 212 R CB -0.645 29.185 30.300 -0.783 0.000 0.895 212 R HN -0.070 nan 8.270 nan 0.000 0.450 213 V N 1.839 121.732 119.914 -0.036 0.000 2.278 213 V HA -0.224 -8.865 4.120 -21.269 0.000 0.251 213 V C -0.834 175.258 176.094 -0.004 0.000 1.062 213 V CA 2.414 64.763 62.300 0.082 0.000 1.038 213 V CB -1.195 30.732 31.823 0.172 0.000 0.646 213 V HN 0.291 nan 8.190 nan 0.000 0.447 214 P HA -0.143 nan 4.420 nan 0.000 0.215 214 P C 1.921 179.130 177.300 -0.152 0.000 1.157 214 P CA 1.503 64.550 63.100 -0.087 0.000 0.874 214 P CB -0.118 31.547 31.700 -0.059 0.000 0.790 215 V N -0.854 118.981 119.914 -0.132 0.000 2.427 215 V HA -0.209 -8.850 4.120 -21.269 0.000 0.248 215 V C 2.440 178.436 176.094 -0.164 0.000 1.051 215 V CA 1.520 63.739 62.300 -0.136 0.000 1.048 215 V CB -1.208 30.550 31.823 -0.109 0.000 0.666 215 V HN 0.065 nan 8.190 nan 0.000 0.456 216 L N -0.234 120.897 121.223 -0.153 0.000 2.017 216 L HA -0.213 -8.634 4.340 -21.269 0.000 0.208 216 L C 2.719 179.272 176.870 -0.528 0.000 1.073 216 L CA 2.130 56.887 54.840 -0.138 0.000 0.745 216 L CB -0.730 41.403 42.059 0.124 0.000 0.894 216 L HN 0.268 nan 8.230 nan 0.000 0.432 217 R N 0.712 120.645 120.500 -0.946 0.000 2.083 217 R HA -0.222 -8.644 4.340 -21.269 0.000 0.237 217 R C 2.126 177.971 176.300 -0.757 0.000 1.137 217 R CA 1.960 57.130 56.100 -1.550 0.000 0.951 217 R CB -0.145 29.485 30.300 -1.116 0.000 0.851 217 R HN 0.383 nan 8.270 nan 0.000 0.434 218 E N -0.397 119.549 120.200 -0.424 0.000 2.110 218 E HA -0.160 -8.572 4.350 -21.269 0.000 0.193 218 E C 1.985 178.483 176.600 -0.170 0.000 0.988 218 E CA 1.517 57.770 56.400 -0.244 0.000 0.804 218 E CB 0.063 29.662 29.700 -0.168 0.000 0.745 218 E HN 0.167 nan 8.360 nan 0.000 0.458 219 V N 1.167 120.992 119.914 -0.148 0.000 2.307 219 V HA -0.280 -8.922 4.120 -21.269 0.000 0.245 219 V C 2.285 178.389 176.094 0.016 0.000 1.045 219 V CA 1.859 64.154 62.300 -0.008 0.000 1.024 219 V CB -0.726 31.080 31.823 -0.029 0.000 0.651 219 V HN 0.349 nan 8.190 nan 0.000 0.449 220 A N -0.369 122.384 122.820 -0.111 0.000 1.883 220 A HA -0.265 -8.706 4.320 -21.269 0.000 0.217 220 A C 2.176 179.789 177.584 0.048 0.000 1.186 220 A CA 2.074 54.102 52.037 -0.015 0.000 0.624 220 A CB -0.504 18.556 19.000 0.100 0.000 0.822 220 A HN 0.631 nan 8.150 nan 0.000 0.444 221 E N -0.459 119.708 120.200 -0.055 0.000 2.107 221 E HA -0.033 -8.444 4.350 -21.269 0.000 0.191 221 E C 2.318 178.912 176.600 -0.011 0.000 0.982 221 E CA 0.766 57.159 56.400 -0.013 0.000 0.809 221 E CB -0.265 29.381 29.700 -0.090 0.000 0.756 221 E HN 0.613 nan 8.360 nan 0.000 0.459 222 A N 1.236 124.020 122.820 -0.060 0.000 1.902 222 A HA -0.183 -8.625 4.320 -21.269 0.000 0.217 222 A C 1.678 179.150 177.584 -0.186 0.000 1.181 222 A CA 1.305 53.257 52.037 -0.142 0.000 0.623 222 A CB -0.544 18.325 19.000 -0.219 0.000 0.818 222 A HN 0.295 nan 8.150 nan 0.000 0.443 223 H N -0.800 118.285 119.070 0.025 0.000 2.539 223 H HA 0.133 -8.072 4.556 -21.268 0.000 0.269 223 H C -0.308 175.074 175.328 0.090 0.000 0.980 223 H CA 0.619 56.705 56.048 0.063 0.000 1.152 223 H CB 0.067 29.868 29.762 0.065 0.000 1.407 223 H HN 0.649 nan 8.280 nan 0.000 0.564 224 E N 1.221 121.536 120.200 0.192 0.000 2.360 224 E HA -0.169 -8.581 4.350 -21.269 0.000 0.238 224 E C -0.482 176.323 176.600 0.343 0.000 1.186 224 E CA 0.441 56.999 56.400 0.264 0.000 0.719 224 E CB -0.651 29.169 29.700 0.201 0.000 1.236 224 E HN 0.361 nan 8.360 nan 0.000 0.386 225 K N -0.258 120.260 120.400 0.196 0.000 2.426 225 K HA 0.472 -7.969 4.320 -21.269 0.000 0.251 225 K C -2.691 173.786 176.600 -0.204 0.000 0.941 225 K CA -2.255 53.987 56.287 -0.074 0.000 0.808 225 K CB 1.975 34.429 32.500 -0.077 0.000 1.265 225 K HN -0.193 nan 8.250 nan 0.000 0.432 226 P HA 0.249 nan 4.420 nan 0.000 0.274 226 P C -0.780 176.440 177.300 -0.132 0.000 1.231 226 P CA -0.497 62.410 63.100 -0.321 0.000 0.790 226 P CB 0.632 32.023 31.700 -0.515 0.000 0.951 227 L N 3.596 124.837 121.223 0.029 0.000 2.385 227 L HA 0.722 -7.699 4.340 -21.269 0.000 0.273 227 L C -1.021 175.853 176.870 0.006 0.000 0.990 227 L CA -0.769 54.083 54.840 0.020 0.000 0.821 227 L CB 0.758 42.924 42.059 0.178 0.000 1.279 227 L HN 0.367 nan 8.230 nan 0.000 0.412 228 F N 2.180 121.949 119.950 -0.301 0.000 2.706 228 F HA 0.683 -7.553 4.527 -21.271 0.000 0.328 228 F C -1.813 173.873 175.800 -0.189 0.000 1.123 228 F CA -1.305 56.392 58.000 -0.505 0.000 0.978 228 F CB 0.966 39.554 39.000 -0.687 0.000 1.404 228 F HN 0.121 nan 8.300 nan 0.000 0.497 229 F N 3.023 122.955 119.950 -0.030 0.000 2.361 229 F HA 0.418 -7.816 4.527 -21.270 0.000 0.364 229 F C 1.064 176.777 175.800 -0.144 0.000 1.120 229 F CA -1.505 56.453 58.000 -0.071 0.000 1.102 229 F CB 1.257 40.388 39.000 0.219 0.000 1.183 229 F HN 0.446 nan 8.300 nan 0.000 0.476 230 M N 1.227 120.693 119.600 -0.223 0.000 2.476 230 M HA 0.033 -8.248 4.480 -21.269 0.000 0.262 230 M C -0.005 176.330 176.300 0.059 0.000 1.079 230 M CA 1.129 56.362 55.300 -0.110 0.000 1.104 230 M CB -0.459 31.995 32.600 -0.244 0.000 1.409 230 M HN 0.491 nan 8.290 nan 0.000 0.467 231 E N -0.039 120.163 120.200 0.002 0.000 2.278 231 E HA 0.531 -7.880 4.350 -21.269 0.000 0.272 231 E C -1.283 175.205 176.600 -0.188 0.000 0.890 231 E CA -0.529 55.850 56.400 -0.035 0.000 0.770 231 E CB 2.716 32.260 29.700 -0.260 0.000 1.212 231 E HN -0.026 nan 8.360 nan 0.000 0.415 232 V N -0.840 119.094 119.914 0.034 0.000 2.891 232 V HA 1.000 -7.641 4.120 -21.269 0.000 0.304 232 V C -0.075 176.201 176.094 0.303 0.000 1.171 232 V CA -0.501 61.821 62.300 0.037 0.000 0.943 232 V CB 1.515 33.555 31.823 0.361 0.000 1.037 232 V HN 0.875 nan 8.190 nan 0.000 0.427 233 G N 0.033 109.014 108.800 0.302 0.000 2.315 233 G HA2 0.575 -8.226 3.960 -21.269 0.000 0.294 233 G HA3 0.575 -8.226 3.960 -21.269 0.000 0.294 233 G C -1.625 173.231 174.900 -0.074 0.000 1.300 233 G CA 0.130 45.420 45.100 0.318 0.000 0.843 233 G HN 1.812 nan 8.290 nan 0.000 0.527 234 C N 0.809 120.117 119.300 0.013 0.000 2.931 234 C HA 0.762 -7.539 4.460 -21.269 0.000 0.370 234 C C -2.720 172.111 174.990 -0.266 0.000 1.071 234 C CA -0.966 57.823 59.018 -0.382 0.000 1.266 234 C CB 1.373 28.618 27.740 -0.824 0.000 1.691 234 C HN 0.624 nan 8.230 nan 0.000 0.511 235 P HA 0.184 nan 4.420 nan 0.000 0.274 235 P C -0.314 176.867 177.300 -0.198 0.000 1.231 235 P CA 0.090 62.906 63.100 -0.474 0.000 0.790 235 P CB 0.601 31.961 31.700 -0.567 0.000 0.951 236 S N 2.176 117.815 115.700 -0.102 0.000 4.069 236 S HA 0.295 -7.997 4.470 -21.269 0.000 0.192 236 S C 0.191 174.754 174.600 -0.062 0.000 1.441 236 S CA -0.459 57.712 58.200 -0.048 0.000 0.994 236 S CB -0.786 62.402 63.200 -0.020 0.000 1.456 236 S HN 0.294 nan 8.310 nan 0.000 0.458 237 R N 0.380 120.840 120.500 -0.066 0.000 2.795 237 R HA 0.476 -7.945 4.340 -21.269 0.000 0.275 237 R C -0.402 175.898 176.300 0.000 0.000 0.981 237 R CA -0.628 55.451 56.100 -0.036 0.000 0.917 237 R CB 1.643 31.928 30.300 -0.025 0.000 1.202 237 R HN 0.380 nan 8.270 nan 0.000 0.469 238 S N 0.419 116.125 115.700 0.011 0.000 2.544 238 S HA 0.189 -8.102 4.470 -21.269 0.000 0.290 238 S C 1.260 175.929 174.600 0.114 0.000 1.276 238 S CA 1.544 59.763 58.200 0.032 0.000 1.075 238 S CB 0.128 63.334 63.200 0.009 0.000 0.849 238 S HN 0.851 nan 8.310 nan 0.000 0.494 239 G N 3.895 112.713 108.800 0.030 0.000 2.184 239 G HA2 -0.300 -9.101 3.960 -21.269 0.000 0.264 239 G HA3 -0.300 -9.101 3.960 -21.269 0.000 0.264 239 G C 1.145 175.872 174.900 -0.288 0.000 0.975 239 G CA 0.731 45.808 45.100 -0.039 0.000 0.642 239 G HN 0.786 nan 8.290 nan 0.000 0.536 240 S N 0.155 115.683 115.700 -0.286 0.000 2.419 240 S HA 0.008 -8.283 4.470 -21.269 0.000 0.235 240 S C 2.504 176.851 174.600 -0.422 0.000 1.019 240 S CA 1.738 59.648 58.200 -0.483 0.000 0.982 240 S CB -0.463 62.554 63.200 -0.305 0.000 0.789 240 S HN 1.292 nan 8.310 nan 0.000 0.490 241 G N 0.610 109.277 108.800 -0.221 0.000 2.498 241 G HA2 -0.016 -8.817 3.960 -21.269 0.000 0.219 241 G HA3 -0.016 -8.817 3.960 -21.269 0.000 0.219 241 G C 1.248 176.092 174.900 -0.093 0.000 1.119 241 G CA 0.823 45.880 45.100 -0.072 0.000 0.766 241 G HN 0.572 nan 8.290 nan 0.000 0.552 242 A N -0.458 122.224 122.820 -0.229 0.000 2.147 242 A HA 0.266 -8.176 4.320 -21.269 0.000 0.211 242 A C 1.450 178.771 177.584 -0.438 0.000 1.160 242 A CA 1.169 53.074 52.037 -0.220 0.000 0.781 242 A CB -0.226 18.668 19.000 -0.177 0.000 0.842 242 A HN 0.896 nan 8.150 nan 0.000 0.475 243 C N -3.883 114.948 119.300 -0.782 0.000 3.471 243 C HA 0.530 -7.771 4.460 -21.269 0.000 0.191 243 C C -2.006 172.058 174.990 -1.544 0.000 1.480 243 C CA -1.672 56.393 59.018 -1.588 0.000 1.281 243 C CB 0.025 26.986 27.740 -1.299 0.000 1.898 243 C HN 0.175 nan 8.230 nan 0.000 0.533 244 P HA -0.103 nan 4.420 nan 0.000 0.219 244 P C 1.324 178.263 177.300 -0.603 0.000 1.146 244 P CA 1.567 64.300 63.100 -0.611 0.000 0.808 244 P CB -0.111 31.408 31.700 -0.302 0.000 0.779 245 W N -0.761 120.192 121.300 -0.578 0.000 2.595 245 W HA 0.098 -8.004 4.660 -21.270 0.000 0.257 245 W C 0.000 176.155 176.519 -0.608 0.000 1.267 245 W CA 0.127 56.909 57.345 -0.937 0.000 1.300 245 W CB -1.320 27.752 29.460 -0.647 0.000 1.120 245 W HN -0.146 nan 8.180 nan 0.000 0.618 246 D N 1.065 121.003 120.400 -0.771 0.000 2.411 246 D HA 0.006 -8.116 4.640 -21.269 0.000 0.225 246 D C 0.730 176.833 176.300 -0.328 0.000 1.156 246 D CA -0.949 52.726 54.000 -0.542 0.000 0.874 246 D CB -0.041 40.415 40.800 -0.573 0.000 1.034 246 D HN 0.384 nan 8.370 nan 0.000 0.502 247 Y N 1.939 122.223 120.300 -0.028 0.000 2.561 247 Y HA 0.152 -8.059 4.550 -21.269 0.000 0.291 247 Y C 1.443 177.343 175.900 -0.000 0.000 1.141 247 Y CA 0.056 58.177 58.100 0.035 0.000 1.303 247 Y CB -0.050 38.585 38.460 0.291 0.000 1.015 247 Y HN 0.117 nan 8.280 nan 0.000 0.547 248 R N -0.325 120.170 120.500 -0.009 0.000 2.300 248 R HA 0.029 -8.392 4.340 -21.269 0.000 0.199 248 R C 0.014 176.298 176.300 -0.028 0.000 0.920 248 R CA 0.014 56.131 56.100 0.029 0.000 1.046 248 R CB -0.540 29.754 30.300 -0.011 0.000 0.984 248 R HN 0.357 nan 8.270 nan 0.000 0.493 249 H N 3.267 122.242 119.070 -0.158 0.000 3.145 249 H HA 0.041 -8.164 4.556 -21.269 0.000 0.288 249 H C -1.985 173.268 175.328 -0.125 0.000 0.969 249 H CA -1.892 54.053 56.048 -0.172 0.000 1.444 249 H CB 0.484 30.091 29.762 -0.259 0.000 1.500 249 H HN -0.048 nan 8.280 nan 0.000 0.552 250 P HA 0.394 nan 4.420 nan 0.000 0.275 250 P C -0.288 176.640 177.300 -0.620 0.000 1.227 250 P CA -0.153 62.676 63.100 -0.451 0.000 0.781 250 P CB 1.602 33.134 31.700 -0.280 0.000 0.906 251 G N 0.254 108.860 108.800 -0.324 0.000 2.376 251 G HA2 0.456 -8.345 3.960 -21.269 0.000 0.302 251 G HA3 0.456 -8.345 3.960 -21.269 0.000 0.302 251 G C -1.129 173.700 174.900 -0.118 0.000 1.586 251 G CA -0.257 44.716 45.100 -0.211 0.000 0.907 251 G HN 0.521 nan 8.290 nan 0.000 0.655 252 A N 0.115 122.887 122.820 -0.080 0.000 2.507 252 A HA 0.534 -7.907 4.320 -21.269 0.000 0.235 252 A C 1.048 178.599 177.584 -0.056 0.000 1.070 252 A CA 0.111 52.111 52.037 -0.061 0.000 0.768 252 A CB 0.302 19.274 19.000 -0.046 0.000 1.011 252 A HN 1.762 nan 8.150 nan 0.000 0.502 253 V N 0.515 120.394 119.914 -0.058 0.000 2.617 253 V HA 0.169 -8.472 4.120 -21.269 0.000 0.304 253 V C 0.464 176.532 176.094 -0.043 0.000 1.040 253 V CA 0.525 62.790 62.300 -0.058 0.000 1.149 253 V CB 0.341 32.123 31.823 -0.069 0.000 0.914 253 V HN 0.979 nan 8.190 nan 0.000 0.487 254 C N 7.168 126.447 119.300 -0.035 0.000 2.919 254 C HA 0.431 -7.870 4.460 -21.269 0.000 0.337 254 C C 0.812 175.798 174.990 -0.008 0.000 1.039 254 C CA -0.572 58.434 59.018 -0.019 0.000 1.373 254 C CB 0.161 27.895 27.740 -0.011 0.000 1.843 254 C HN 0.825 nan 8.230 nan 0.000 0.493 255 L N 2.971 124.191 121.223 -0.005 0.000 2.093 255 L HA 0.023 -8.399 4.340 -21.269 0.000 0.208 255 L C 2.128 179.021 176.870 0.038 0.000 1.085 255 L CA 1.914 56.761 54.840 0.012 0.000 0.755 255 L CB -0.445 41.615 42.059 0.001 0.000 0.904 255 L HN 0.639 nan 8.230 nan 0.000 0.435 256 D N -0.836 119.583 120.400 0.032 0.000 2.178 256 D HA -0.201 -8.322 4.640 -21.269 0.000 0.201 256 D C 2.119 178.458 176.300 0.065 0.000 0.980 256 D CA 0.839 54.866 54.000 0.046 0.000 0.842 256 D CB 0.134 40.953 40.800 0.032 0.000 0.948 256 D HN 0.312 nan 8.370 nan 0.000 0.472 257 E N 1.052 121.282 120.200 0.050 0.000 2.058 257 E HA -0.223 -8.634 4.350 -21.269 0.000 0.194 257 E C 1.983 178.646 176.600 0.104 0.000 0.997 257 E CA 1.341 57.774 56.400 0.055 0.000 0.801 257 E CB -0.181 29.527 29.700 0.014 0.000 0.746 257 E HN 0.288 nan 8.360 nan 0.000 0.450 258 Q N -0.601 119.265 119.800 0.110 0.000 2.084 258 Q HA -0.179 -8.600 4.340 -21.269 0.000 0.202 258 Q C 2.057 178.270 176.000 0.356 0.000 0.978 258 Q CA 1.608 57.535 55.803 0.207 0.000 0.844 258 Q CB -0.277 28.571 28.738 0.184 0.000 0.898 258 Q HN 0.369 nan 8.270 nan 0.000 0.426 259 A N 1.053 124.017 122.820 0.241 0.000 1.902 259 A HA -0.183 -8.624 4.320 -21.269 0.000 0.217 259 A C 2.063 179.778 177.584 0.218 0.000 1.181 259 A CA 1.409 53.584 52.037 0.230 0.000 0.623 259 A CB -0.485 18.592 19.000 0.128 0.000 0.818 259 A HN 0.359 nan 8.150 nan 0.000 0.443 260 R N -1.901 118.697 120.500 0.164 0.000 2.105 260 R HA -0.142 -8.563 4.340 -21.269 0.000 0.239 260 R C 2.008 178.374 176.300 0.110 0.000 1.135 260 R CA 1.592 57.763 56.100 0.118 0.000 0.967 260 R CB -0.552 29.806 30.300 0.097 0.000 0.861 260 R HN 0.624 nan 8.270 nan 0.000 0.442 261 F N 0.575 120.535 119.950 0.017 0.000 2.069 261 F HA -0.281 -8.516 4.527 -21.269 0.000 0.298 261 F C 1.774 177.438 175.800 -0.226 0.000 1.113 261 F CA 1.512 59.471 58.000 -0.068 0.000 1.214 261 F CB -0.446 38.495 39.000 -0.099 0.000 0.978 261 F HN -0.073 nan 8.300 nan 0.000 0.474 262 Y N 0.994 121.234 120.300 -0.099 0.000 2.181 262 Y HA -0.196 -8.407 4.550 -21.270 0.000 0.288 262 Y C 2.569 178.192 175.900 -0.462 0.000 1.146 262 Y CA 1.780 59.630 58.100 -0.418 0.000 1.164 262 Y CB -0.657 37.740 38.460 -0.105 0.000 0.982 262 Y HN 0.101 nan 8.280 nan 0.000 0.515 263 E N -0.183 120.022 120.200 0.007 0.000 2.077 263 E HA -0.217 -8.628 4.350 -21.269 0.000 0.193 263 E C 2.457 178.995 176.600 -0.105 0.000 0.989 263 E CA 1.139 57.566 56.400 0.045 0.000 0.800 263 E CB -0.581 29.162 29.700 0.073 0.000 0.746 263 E HN 0.455 nan 8.360 nan 0.000 0.452 264 A N 1.546 124.234 122.820 -0.220 0.000 1.902 264 A HA -0.183 -8.624 4.320 -21.269 0.000 0.217 264 A C 2.232 179.480 177.584 -0.560 0.000 1.181 264 A CA 1.840 53.717 52.037 -0.266 0.000 0.623 264 A CB -0.554 18.343 19.000 -0.171 0.000 0.818 264 A HN 0.287 nan 8.150 nan 0.000 0.443 265 M N -1.601 117.351 119.600 -1.080 0.000 2.077 265 M HA -0.097 -8.379 4.480 -21.269 0.000 0.261 265 M C 1.800 177.700 176.300 -0.667 0.000 1.070 265 M CA 1.988 56.348 55.300 -1.568 0.000 1.125 265 M CB -0.269 31.154 32.600 -1.961 0.000 1.339 265 M HN 0.306 nan 8.290 nan 0.000 0.409 266 F N 0.931 120.690 119.950 -0.318 0.000 2.161 266 F HA -0.104 -8.339 4.527 -21.270 0.000 0.300 266 F C 2.736 178.511 175.800 -0.042 0.000 1.089 266 F CA 1.238 59.190 58.000 -0.080 0.000 1.282 266 F CB -1.564 37.406 39.000 -0.050 0.000 1.010 266 F HN 0.282 nan 8.300 nan 0.000 0.485 267 A N -0.267 122.603 122.820 0.083 0.000 1.930 267 A HA 0.026 -8.415 4.320 -21.269 0.000 0.217 267 A C 2.407 180.020 177.584 0.049 0.000 1.175 267 A CA 1.722 53.793 52.037 0.057 0.000 0.627 267 A CB -1.108 17.906 19.000 0.024 0.000 0.815 267 A HN 0.288 nan 8.150 nan 0.000 0.443 268 A N -1.377 121.446 122.820 0.006 0.000 1.975 268 A HA 0.288 -8.154 4.320 -21.269 0.000 0.215 268 A C 1.057 178.696 177.584 0.092 0.000 1.170 268 A CA 0.423 52.500 52.037 0.065 0.000 0.656 268 A CB -0.239 18.835 19.000 0.123 0.000 0.821 268 A HN 0.384 nan 8.150 nan 0.000 0.449 269 M N 1.914 121.558 119.600 0.074 0.000 2.227 269 M HA 0.242 -8.039 4.480 -21.269 0.000 0.349 269 M C -2.392 173.952 176.300 0.073 0.000 1.443 269 M CA -2.824 52.493 55.300 0.029 0.000 1.110 269 M CB -0.172 32.436 32.600 0.013 0.000 1.773 269 M HN 0.121 nan 8.290 nan 0.000 0.463 270 P HA 0.156 nan 4.420 nan 0.000 0.276 270 P C -0.656 176.665 177.300 0.035 0.000 1.244 270 P CA -0.367 62.776 63.100 0.071 0.000 0.801 270 P CB 0.735 32.521 31.700 0.144 0.000 1.006 271 D N 1.417 121.833 120.400 0.026 0.000 2.508 271 D HA 0.136 -7.985 4.640 -21.269 0.000 0.224 271 D C -0.633 175.655 176.300 -0.020 0.000 1.171 271 D CA 0.189 54.175 54.000 -0.022 0.000 1.006 271 D CB -0.383 40.391 40.800 -0.043 0.000 1.073 271 D HN 0.230 nan 8.370 nan 0.000 0.513 272 E N 2.243 122.397 120.200 -0.076 0.000 2.314 272 E HA 0.242 -8.169 4.350 -21.269 0.000 0.272 272 E C -1.702 174.807 176.600 -0.152 0.000 0.884 272 E CA -1.804 54.557 56.400 -0.065 0.000 0.753 272 E CB 2.286 32.015 29.700 0.048 0.000 1.213 272 E HN 0.088 nan 8.360 nan 0.000 0.432 273 P HA -0.162 nan 4.420 nan 0.000 0.222 273 P C 1.079 178.500 177.300 0.202 0.000 1.147 273 P CA 1.059 64.223 63.100 0.106 0.000 0.790 273 P CB -0.018 31.772 31.700 0.149 0.000 0.780 274 W N -0.613 120.836 121.300 0.249 0.000 2.425 274 W HA 0.005 -8.097 4.660 -21.270 0.000 0.277 274 W C 0.075 176.700 176.519 0.176 0.000 1.231 274 W CA -0.294 57.202 57.345 0.251 0.000 1.248 274 W CB -1.398 28.181 29.460 0.199 0.000 1.117 274 W HN -0.180 nan 8.180 nan 0.000 0.568 275 F N 3.614 123.101 119.950 -0.772 0.000 2.405 275 F HA 0.364 -7.869 4.527 -21.268 0.000 0.355 275 F C 0.917 176.473 175.800 -0.405 0.000 1.121 275 F CA -1.172 56.343 58.000 -0.807 0.000 1.112 275 F CB 1.065 39.238 39.000 -1.378 0.000 1.126 275 F HN -0.361 nan 8.300 nan 0.000 0.481 276 K N 4.150 123.910 120.400 -1.066 0.000 2.387 276 K HA 0.414 -8.028 4.320 -21.269 0.000 0.203 276 K C 0.596 176.064 176.600 -1.886 0.000 1.030 276 K CA 0.500 56.133 56.287 -1.089 0.000 1.099 276 K CB 0.279 32.381 32.500 -0.663 0.000 0.863 276 K HN 0.995 nan 8.250 nan 0.000 0.529 277 G N 0.538 107.735 108.800 -2.671 0.000 2.337 277 G HA2 -0.158 -8.959 3.960 -21.269 0.000 0.197 277 G HA3 -0.158 -8.959 3.960 -21.269 0.000 0.197 277 G C -1.690 172.480 174.900 -1.217 0.000 1.238 277 G CA -0.973 42.656 45.100 -2.451 0.000 1.119 277 G HN 0.055 nan 8.290 nan 0.000 0.514 278 Y N -1.134 119.004 120.300 -0.271 0.000 2.386 278 Y HA 0.734 -7.477 4.550 -21.269 0.000 0.334 278 Y C 0.210 176.244 175.900 0.225 0.000 1.002 278 Y CA -0.685 57.570 58.100 0.257 0.000 1.068 278 Y CB 2.338 41.173 38.460 0.625 0.000 1.203 278 Y HN 0.580 nan 8.280 nan 0.000 0.443 279 M N 5.017 124.885 119.600 0.448 0.000 2.060 279 M HA 0.452 -7.829 4.480 -21.269 0.000 0.342 279 M C -1.564 174.962 176.300 0.376 0.000 1.031 279 M CA -0.320 55.174 55.300 0.324 0.000 0.981 279 M CB 0.195 32.965 32.600 0.282 0.000 1.376 279 M HN 0.565 nan 8.290 nan 0.000 0.397 280 L N 3.319 124.764 121.223 0.371 0.000 2.452 280 L HA 0.211 -8.210 4.340 -21.269 0.000 0.267 280 L C -0.399 176.705 176.870 0.389 0.000 1.188 280 L CA -0.180 54.918 54.840 0.430 0.000 0.821 280 L CB 0.573 42.898 42.059 0.443 0.000 1.102 280 L HN 0.679 nan 8.230 nan 0.000 0.470 281 W N 4.083 125.516 121.300 0.221 0.000 2.411 281 W HA 0.429 -7.674 4.660 -21.272 0.000 0.317 281 W C -0.685 175.956 176.519 0.205 0.000 1.030 281 W CA -0.393 57.017 57.345 0.108 0.000 1.239 281 W CB 1.674 31.111 29.460 -0.038 0.000 1.304 281 W HN 0.764 nan 8.180 nan 0.000 0.437 282 E N 4.165 124.362 120.200 -0.005 0.000 2.449 282 E HA 0.385 -8.027 4.350 -21.269 0.000 0.278 282 E C -2.022 174.584 176.600 0.010 0.000 1.059 282 E CA -0.961 55.232 56.400 -0.344 0.000 0.854 282 E CB 2.026 30.921 29.700 -1.342 0.000 1.465 282 E HN 0.315 nan 8.360 nan 0.000 0.462 283 W N 2.283 123.444 121.300 -0.231 0.000 2.683 283 W HA 0.406 -7.695 4.660 -21.269 0.000 0.329 283 W C -2.855 173.487 176.519 -0.295 0.000 1.037 283 W CA -2.047 55.211 57.345 -0.146 0.000 1.232 283 W CB 1.983 31.436 29.460 -0.011 0.000 1.390 283 W HN 0.478 nan 8.180 nan 0.000 0.465 284 P HA 0.001 nan 4.420 nan 0.000 0.277 284 P C 1.184 178.223 177.300 -0.435 0.000 1.240 284 P CA 0.105 62.981 63.100 -0.374 0.000 0.798 284 P CB 0.766 32.214 31.700 -0.419 0.000 0.979 285 W N 2.424 123.447 121.300 -0.461 0.000 2.425 285 W HA 0.075 -8.024 4.660 -21.265 0.000 0.277 285 W C -0.010 176.461 176.519 -0.080 0.000 1.231 285 W CA 0.302 57.416 57.345 -0.385 0.000 1.248 285 W CB -0.630 28.728 29.460 -0.170 0.000 1.117 285 W HN 0.251 nan 8.180 nan 0.000 0.568 286 K N 1.859 121.716 120.400 -0.904 0.000 2.404 286 K HA 0.298 -8.143 4.320 -21.269 0.000 0.257 286 K C -1.186 175.116 176.600 -0.496 0.000 1.026 286 K CA -0.692 55.144 56.287 -0.752 0.000 0.951 286 K CB 0.634 32.379 32.500 -1.259 0.000 1.203 286 K HN -0.094 nan 8.250 nan 0.000 0.446 287 L N 6.009 127.015 121.223 -0.363 0.000 2.290 287 L HA 0.275 -8.146 4.340 -21.269 0.000 0.284 287 L C -0.687 175.963 176.870 -0.367 0.000 1.078 287 L CA -0.320 54.208 54.840 -0.520 0.000 0.815 287 L CB 0.135 41.834 42.059 -0.600 0.000 1.162 287 L HN 0.457 nan 8.230 nan 0.000 0.435 288 Y N 4.650 124.839 120.300 -0.185 0.000 2.511 288 Y HA 0.496 -7.715 4.550 -21.268 0.000 0.347 288 Y C -2.155 173.771 175.900 0.043 0.000 1.257 288 Y CA -2.450 55.606 58.100 -0.073 0.000 1.469 288 Y CB -1.138 37.281 38.460 -0.068 0.000 1.353 288 Y HN 0.536 nan 8.280 nan 0.000 0.617 289 P HA 0.170 nan 4.420 nan 0.000 0.274 289 P C -0.072 177.400 177.300 0.286 0.000 1.231 289 P CA -0.348 62.883 63.100 0.218 0.000 0.790 289 P CB 1.168 32.944 31.700 0.127 0.000 0.951 290 R N 1.510 122.120 120.500 0.184 0.000 2.119 290 R HA -0.235 -8.656 4.340 -21.269 0.000 0.246 290 R C 1.982 178.297 176.300 0.025 0.000 1.146 290 R CA 2.407 58.495 56.100 -0.022 0.000 0.962 290 R CB -0.562 29.650 30.300 -0.146 0.000 0.863 290 R HN 0.638 nan 8.270 nan 0.000 0.442 291 E N 0.632 120.855 120.200 0.038 0.000 2.204 291 E HA -0.123 -8.534 4.350 -21.269 0.000 0.195 291 E C 1.556 178.160 176.600 0.006 0.000 0.990 291 E CA 1.436 57.843 56.400 0.013 0.000 0.821 291 E CB -0.225 29.483 29.700 0.013 0.000 0.750 291 E HN 0.332 nan 8.360 nan 0.000 0.477 292 A N 0.793 123.636 122.820 0.038 0.000 2.208 292 A HA 0.424 -8.017 4.320 -21.269 0.000 0.209 292 A C 2.304 179.790 177.584 -0.162 0.000 1.161 292 A CA 0.753 52.770 52.037 -0.033 0.000 0.782 292 A CB -0.496 18.503 19.000 -0.001 0.000 0.816 292 A HN 0.367 nan 8.150 nan 0.000 0.477 293 A N 0.790 123.549 122.820 -0.102 0.000 1.978 293 A HA -0.138 -8.579 4.320 -21.269 0.000 0.220 293 A C 2.417 179.890 177.584 -0.185 0.000 1.170 293 A CA 2.111 54.030 52.037 -0.197 0.000 0.636 293 A CB -0.907 18.113 19.000 0.033 0.000 0.810 293 A HN 1.001 nan 8.150 nan 0.000 0.448 294 S N -0.491 115.140 115.700 -0.115 0.000 2.474 294 S HA -0.100 -8.392 4.470 -21.269 0.000 0.235 294 S C 1.192 175.727 174.600 -0.108 0.000 0.997 294 S CA 1.462 59.608 58.200 -0.090 0.000 0.949 294 S CB -0.176 62.988 63.200 -0.061 0.000 0.766 294 S HN 0.549 nan 8.310 nan 0.000 0.517 295 E N 1.019 121.133 120.200 -0.145 0.000 2.476 295 E HA 0.283 -8.128 4.350 -21.269 0.000 0.199 295 E C -0.285 176.204 176.600 -0.185 0.000 1.021 295 E CA 0.015 56.331 56.400 -0.140 0.000 0.907 295 E CB 0.094 29.720 29.700 -0.122 0.000 0.974 295 E HN 0.687 nan 8.360 nan 0.000 0.489 296 D N -0.840 119.397 120.400 -0.271 0.000 2.249 296 D HA 0.313 -7.808 4.640 -21.269 0.000 0.246 296 D C 0.884 177.064 176.300 -0.199 0.000 1.114 296 D CA -0.167 53.635 54.000 -0.330 0.000 0.854 296 D CB 1.058 41.443 40.800 -0.692 0.000 1.132 296 D HN 0.100 nan 8.370 nan 0.000 0.461 297 G N 2.256 110.969 108.800 -0.146 0.000 3.434 297 G HA2 0.098 -8.704 3.960 -21.269 0.000 0.258 297 G HA3 0.098 -8.704 3.960 -21.269 0.000 0.258 297 G C 0.511 175.355 174.900 -0.093 0.000 1.128 297 G CA -0.075 44.962 45.100 -0.105 0.000 0.792 297 G HN 0.506 nan 8.290 nan 0.000 0.539 298 S N -1.197 114.463 115.700 -0.067 0.000 2.686 298 S HA 0.325 -7.966 4.470 -21.269 0.000 0.270 298 S C 0.986 175.603 174.600 0.028 0.000 1.194 298 S CA -0.511 57.689 58.200 -0.000 0.000 0.990 298 S CB 0.627 63.866 63.200 0.064 0.000 1.029 298 S HN 0.159 nan 8.310 nan 0.000 0.560 299 Y N -0.577 119.797 120.300 0.124 0.000 2.497 299 Y HA 0.056 -8.154 4.550 -21.267 0.000 0.292 299 Y C 1.855 177.863 175.900 0.180 0.000 1.137 299 Y CA 0.327 58.538 58.100 0.184 0.000 1.285 299 Y CB -0.372 38.258 38.460 0.283 0.000 0.991 299 Y HN 0.652 nan 8.280 nan 0.000 0.556 300 C N 2.005 121.463 119.300 0.262 0.000 2.642 300 C HA 0.073 -8.229 4.460 -21.269 0.000 0.420 300 C C 2.079 177.205 174.990 0.226 0.000 1.349 300 C CA -0.516 58.614 59.018 0.185 0.000 1.821 300 C CB -1.119 26.665 27.740 0.072 0.000 2.637 300 C HN 0.605 nan 8.230 nan 0.000 0.605 301 I N 3.021 123.732 120.570 0.235 0.000 3.603 301 I HA 0.181 -8.410 4.170 -21.269 0.000 0.297 301 I C 0.573 176.807 176.117 0.194 0.000 1.269 301 I CA -0.258 61.166 61.300 0.207 0.000 1.361 301 I CB -0.592 37.499 38.000 0.151 0.000 1.063 301 I HN 0.668 nan 8.210 nan 0.000 0.448 302 Y N 4.091 124.380 120.300 -0.020 0.000 2.805 302 Y HA 0.271 -7.939 4.550 -21.267 0.000 0.331 302 Y C 1.458 177.401 175.900 0.073 0.000 1.241 302 Y CA 1.024 59.064 58.100 -0.099 0.000 1.546 302 Y CB 0.185 38.256 38.460 -0.648 0.000 1.248 302 Y HN 0.448 nan 8.280 nan 0.000 0.559 303 G N 3.893 112.448 108.800 -0.408 0.000 2.184 303 G HA2 -0.291 -9.093 3.960 -21.269 0.000 0.264 303 G HA3 -0.291 -9.093 3.960 -21.269 0.000 0.264 303 G C 0.154 175.000 174.900 -0.090 0.000 0.975 303 G CA 0.431 45.351 45.100 -0.299 0.000 0.642 303 G HN 0.594 nan 8.290 nan 0.000 0.536 304 K N 0.087 120.472 120.400 -0.027 0.000 2.221 304 K HA 0.506 -7.935 4.320 -21.269 0.000 0.243 304 K C -1.469 175.130 176.600 -0.003 0.000 0.968 304 K CA -1.862 54.426 56.287 0.001 0.000 0.846 304 K CB 2.192 34.716 32.500 0.040 0.000 1.141 304 K HN -0.152 nan 8.250 nan 0.000 0.434 305 P HA -0.279 nan 4.420 nan 0.000 0.217 305 P C 0.951 178.257 177.300 0.010 0.000 1.151 305 P CA 1.514 64.619 63.100 0.008 0.000 0.849 305 P CB 0.008 31.721 31.700 0.022 0.000 0.787 306 A N 0.341 123.175 122.820 0.023 0.000 1.978 306 A HA -0.255 -8.696 4.320 -21.269 0.000 0.220 306 A C 2.393 179.911 177.584 -0.111 0.000 1.170 306 A CA 1.913 53.930 52.037 -0.033 0.000 0.636 306 A CB -1.368 17.628 19.000 -0.007 0.000 0.810 306 A HN 0.268 nan 8.150 nan 0.000 0.448 307 E N -0.083 120.095 120.200 -0.036 0.000 2.070 307 E HA -0.271 -8.682 4.350 -21.269 0.000 0.197 307 E C 1.217 177.784 176.600 -0.054 0.000 1.004 307 E CA 1.652 58.047 56.400 -0.008 0.000 0.805 307 E CB -0.173 29.545 29.700 0.031 0.000 0.744 307 E HN 0.608 nan 8.360 nan 0.000 0.451 308 D N -0.019 120.353 120.400 -0.046 0.000 2.117 308 D HA -0.117 -8.238 4.640 -21.269 0.000 0.198 308 D C 2.160 178.424 176.300 -0.060 0.000 0.982 308 D CA 0.859 54.829 54.000 -0.050 0.000 0.828 308 D CB -0.202 40.578 40.800 -0.033 0.000 0.967 308 D HN 0.128 nan 8.370 nan 0.000 0.464 309 V N 1.083 120.973 119.914 -0.040 0.000 2.287 309 V HA -0.224 -8.865 4.120 -21.269 0.000 0.248 309 V C 2.704 178.759 176.094 -0.065 0.000 1.053 309 V CA 1.191 63.489 62.300 -0.004 0.000 1.027 309 V CB -0.526 31.346 31.823 0.081 0.000 0.646 309 V HN 0.053 nan 8.190 nan 0.000 0.447 310 V N 0.046 119.870 119.914 -0.150 0.000 2.307 310 V HA -0.209 -8.851 4.120 -21.269 0.000 0.245 310 V C 2.693 178.541 176.094 -0.410 0.000 1.045 310 V CA 1.887 63.975 62.300 -0.353 0.000 1.024 310 V CB -1.080 30.488 31.823 -0.424 0.000 0.651 310 V HN 0.554 nan 8.190 nan 0.000 0.449 311 A N 0.053 122.739 122.820 -0.223 0.000 1.883 311 A HA -0.245 -8.686 4.320 -21.269 0.000 0.217 311 A C 2.373 179.897 177.584 -0.099 0.000 1.186 311 A CA 1.942 53.893 52.037 -0.143 0.000 0.624 311 A CB -0.516 18.419 19.000 -0.108 0.000 0.822 311 A HN 0.505 nan 8.150 nan 0.000 0.444 312 R N -0.633 119.799 120.500 -0.113 0.000 2.083 312 R HA -0.125 -8.546 4.340 -21.269 0.000 0.237 312 R C 2.542 178.768 176.300 -0.122 0.000 1.137 312 R CA 1.364 57.406 56.100 -0.096 0.000 0.951 312 R CB -0.552 29.698 30.300 -0.084 0.000 0.851 312 R HN 0.523 nan 8.270 nan 0.000 0.434 313 A N 0.927 123.600 122.820 -0.245 0.000 1.877 313 A HA -0.150 -8.591 4.320 -21.269 0.000 0.216 313 A C 1.924 179.497 177.584 -0.019 0.000 1.186 313 A CA 1.218 53.055 52.037 -0.334 0.000 0.620 313 A CB -0.529 17.842 19.000 -1.048 0.000 0.822 313 A HN 0.164 nan 8.150 nan 0.000 0.443 314 F N 0.738 120.570 119.950 -0.196 0.000 2.146 314 F HA -0.063 -8.298 4.527 -21.269 0.000 0.298 314 F C 2.859 178.635 175.800 -0.041 0.000 1.096 314 F CA 0.900 58.878 58.000 -0.037 0.000 1.275 314 F CB -1.152 37.887 39.000 0.065 0.000 1.008 314 F HN 0.155 nan 8.300 nan 0.000 0.480 315 S N 0.128 115.901 115.700 0.122 0.000 2.370 315 S HA -0.188 -8.479 4.470 -21.269 0.000 0.226 315 S C 2.377 176.980 174.600 0.005 0.000 1.033 315 S CA 1.111 59.331 58.200 0.034 0.000 1.011 315 S CB -0.649 62.548 63.200 -0.004 0.000 0.852 315 S HN 0.347 nan 8.310 nan 0.000 0.457 316 A N 1.294 124.106 122.820 -0.013 0.000 1.902 316 A HA -0.057 -8.498 4.320 -21.269 0.000 0.217 316 A C 2.063 179.617 177.584 -0.050 0.000 1.181 316 A CA 1.274 53.288 52.037 -0.038 0.000 0.623 316 A CB -0.675 18.290 19.000 -0.057 0.000 0.818 316 A HN 0.501 nan 8.150 nan 0.000 0.443 317 I N -0.426 120.112 120.570 -0.053 0.000 2.252 317 I HA -0.234 -8.825 4.170 -21.269 0.000 0.245 317 I C 2.947 179.031 176.117 -0.055 0.000 1.102 317 I CA 0.959 62.198 61.300 -0.101 0.000 1.385 317 I CB -0.320 37.585 38.000 -0.158 0.000 1.064 317 I HN 0.355 nan 8.210 nan 0.000 0.414 318 A N 1.072 123.884 122.820 -0.013 0.000 1.855 318 A HA -0.208 -8.649 4.320 -21.269 0.000 0.215 318 A C 1.929 179.505 177.584 -0.013 0.000 1.191 318 A CA 2.044 54.080 52.037 -0.002 0.000 0.613 318 A CB -1.013 17.997 19.000 0.017 0.000 0.829 318 A HN 0.457 nan 8.150 nan 0.000 0.442 319 N N -0.861 117.830 118.700 -0.016 0.000 2.571 319 N HA 0.002 -8.020 4.740 -21.269 0.000 0.189 319 N C 1.029 176.525 175.510 -0.024 0.000 1.154 319 N CA -0.109 52.929 53.050 -0.019 0.000 0.907 319 N CB -0.054 38.421 38.487 -0.019 0.000 0.977 319 N HN 0.417 nan 8.380 nan 0.000 0.449 320 R N 0.000 120.481 120.500 -0.032 0.000 2.786 320 R HA 0.000 -8.421 4.340 -21.269 0.000 0.208 320 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 320 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535