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 1x7w_1_B DATA FIRST_RESID 14 DATA SEQUENCE EYGQTQKMNL FQSVTSALDN SLAKDPTAVI FGEDVAFGGV FRCTVGLRDK DATA SEQUENCE YGKDRVFNTP LCEQGIVGFG IGIAVTGATA IAEIQFADYI FPAFDQIVNE DATA SEQUENCE AAKYRYRSGD LFNCGSLTIR SPWGCVGHGA LYHSQSPEAF FAHCPGIKVV DATA SEQUENCE IPRSPFQAKG LLLSCIEDKN PCIFFEPKIL YRAAAEEVPI EPYNIPLSQA DATA SEQUENCE EVIQEGSDVT LVAWGTQVHV IREVASMAKE KLGVSCEVID LRTIIPWDVD DATA SEQUENCE TICKSVIKTG RLLISHEAPL TGGFASEISS TVQEECFLNL EAPISRVCGY DATA SEQUENCE DTPFPHIFEP FYIPDKWKCY DALRKMINY 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.340 176.600 -0.433 0.000 1.382 14 E CA 0.000 56.224 56.400 -0.294 0.000 0.976 14 E CB 0.000 29.489 29.700 -0.351 0.000 0.812 15 Y N 0.941 121.221 120.300 -0.033 0.000 2.707 15 Y HA 0.496 5.046 4.550 -0.000 0.000 0.249 15 Y C 0.969 176.855 175.900 -0.024 0.000 1.166 15 Y CA 0.412 58.486 58.100 -0.044 0.000 1.184 15 Y CB 1.732 40.098 38.460 -0.155 0.000 1.240 15 Y HN 0.274 nan 8.280 nan 0.000 0.547 16 G N 0.670 109.523 108.800 0.087 0.000 2.660 16 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 16 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 16 G C -0.592 174.344 174.900 0.061 0.000 1.345 16 G CA -0.794 44.345 45.100 0.065 0.000 0.877 16 G HN 0.205 nan 8.290 nan 0.000 0.549 17 Q N 0.489 120.318 119.800 0.049 0.000 2.330 17 Q HA 0.455 4.795 4.340 -0.000 0.000 0.279 17 Q C 0.969 176.997 176.000 0.046 0.000 1.024 17 Q CA 0.929 56.755 55.803 0.039 0.000 0.900 17 Q CB 0.219 28.977 28.738 0.033 0.000 1.221 17 Q HN 1.014 nan 8.270 nan 0.000 0.396 18 T N 0.819 115.397 114.554 0.040 0.000 2.940 18 T HA 0.604 4.954 4.350 -0.000 0.000 0.288 18 T C -0.801 173.918 174.700 0.032 0.000 1.045 18 T CA -0.918 61.208 62.100 0.043 0.000 1.018 18 T CB 1.816 70.714 68.868 0.051 0.000 1.151 18 T HN 0.702 nan 8.240 nan 0.000 0.529 19 Q N -0.214 119.605 119.800 0.032 0.000 2.456 19 Q HA 0.489 4.829 4.340 -0.000 0.000 0.284 19 Q C -1.376 174.634 176.000 0.015 0.000 1.061 19 Q CA -1.267 54.547 55.803 0.019 0.000 0.799 19 Q CB 1.705 30.450 28.738 0.012 0.000 1.445 19 Q HN 0.505 nan 8.270 nan 0.000 0.411 20 K N 1.895 122.297 120.400 0.004 0.000 2.412 20 K HA 0.259 4.579 4.320 -0.000 0.000 0.281 20 K C -0.574 176.012 176.600 -0.024 0.000 1.027 20 K CA 0.637 56.923 56.287 -0.003 0.000 0.989 20 K CB 0.417 32.912 32.500 -0.008 0.000 0.935 20 K HN 0.597 nan 8.250 nan 0.000 0.475 21 M N 2.588 122.171 119.600 -0.029 0.000 2.433 21 M HA 0.150 4.630 4.480 -0.000 0.000 0.290 21 M C -0.368 175.882 176.300 -0.084 0.000 1.173 21 M CA -1.144 54.108 55.300 -0.080 0.000 0.905 21 M CB 2.108 34.672 32.600 -0.060 0.000 1.692 21 M HN 0.580 nan 8.290 nan 0.000 0.462 22 N N 1.285 119.879 118.700 -0.177 0.000 2.418 22 N HA 0.339 5.079 4.740 -0.000 0.000 0.283 22 N C 0.337 175.798 175.510 -0.082 0.000 1.267 22 N CA -0.747 52.231 53.050 -0.120 0.000 0.975 22 N CB 0.559 38.962 38.487 -0.139 0.000 1.167 22 N HN 0.789 nan 8.380 nan 0.000 0.581 23 L N -1.100 120.157 121.223 0.057 0.000 2.109 23 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 23 L C 2.009 179.039 176.870 0.267 0.000 1.086 23 L CA 1.240 56.177 54.840 0.161 0.000 0.760 23 L CB -0.550 41.618 42.059 0.181 0.000 0.910 23 L HN 0.651 nan 8.230 nan 0.000 0.437 24 F N -0.327 119.788 119.950 0.274 0.000 2.134 24 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 24 F C 2.194 178.011 175.800 0.027 0.000 1.097 24 F CA 1.364 59.410 58.000 0.077 0.000 1.264 24 F CB -1.160 37.721 39.000 -0.198 0.000 1.001 24 F HN 0.102 nan 8.300 nan 0.000 0.479 25 Q N 0.956 120.438 119.800 -0.529 0.000 2.124 25 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 25 Q C 2.539 178.484 176.000 -0.091 0.000 0.977 25 Q CA 2.032 57.637 55.803 -0.329 0.000 0.850 25 Q CB -0.372 28.083 28.738 -0.471 0.000 0.901 25 Q HN 0.690 nan 8.270 nan 0.000 0.429 26 S N -0.276 115.393 115.700 -0.051 0.000 2.402 26 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 26 S C 2.051 176.650 174.600 -0.001 0.000 1.021 26 S CA 1.041 59.236 58.200 -0.008 0.000 0.974 26 S CB -0.477 62.736 63.200 0.022 0.000 0.800 26 S HN 0.149 nan 8.310 nan 0.000 0.484 27 V N 2.279 122.230 119.914 0.062 0.000 2.307 27 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 27 V C 2.908 179.007 176.094 0.007 0.000 1.045 27 V CA 2.286 64.619 62.300 0.056 0.000 1.024 27 V CB -1.527 30.398 31.823 0.170 0.000 0.651 27 V HN 0.601 nan 8.190 nan 0.000 0.449 28 T N -0.714 113.866 114.554 0.043 0.000 2.720 28 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 28 T C 2.133 176.832 174.700 -0.000 0.000 1.037 28 T CA 1.926 64.044 62.100 0.030 0.000 1.144 28 T CB -0.328 68.584 68.868 0.073 0.000 0.864 28 T HN 0.485 nan 8.240 nan 0.000 0.444 29 S N 0.784 116.476 115.700 -0.012 0.000 2.356 29 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 29 S C 2.422 176.984 174.600 -0.064 0.000 1.032 29 S CA 1.269 59.456 58.200 -0.022 0.000 1.005 29 S CB -0.556 62.633 63.200 -0.018 0.000 0.867 29 S HN 0.529 nan 8.310 nan 0.000 0.449 30 A N 1.444 124.196 122.820 -0.114 0.000 1.883 30 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 30 A C 2.219 179.702 177.584 -0.170 0.000 1.186 30 A CA 1.564 53.488 52.037 -0.189 0.000 0.624 30 A CB -0.850 17.991 19.000 -0.265 0.000 0.822 30 A HN 0.578 nan 8.150 nan 0.000 0.444 31 L N -0.670 120.470 121.223 -0.137 0.000 2.056 31 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 31 L C 2.505 179.291 176.870 -0.139 0.000 1.078 31 L CA 1.552 56.306 54.840 -0.144 0.000 0.749 31 L CB -0.576 41.418 42.059 -0.109 0.000 0.901 31 L HN 0.442 nan 8.230 nan 0.000 0.433 32 D N 0.595 120.960 120.400 -0.058 0.000 2.084 32 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 32 D C 1.764 178.044 176.300 -0.034 0.000 0.990 32 D CA 1.602 55.618 54.000 0.026 0.000 0.826 32 D CB -0.154 40.714 40.800 0.113 0.000 0.971 32 D HN 0.348 nan 8.370 nan 0.000 0.453 33 N N -0.368 118.306 118.700 -0.043 0.000 2.094 33 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 33 N C 1.991 177.437 175.510 -0.106 0.000 1.023 33 N CA 1.333 54.352 53.050 -0.052 0.000 0.857 33 N CB -0.009 38.432 38.487 -0.076 0.000 1.013 33 N HN 0.055 nan 8.380 nan 0.000 0.426 34 S N 0.756 116.360 115.700 -0.159 0.000 2.356 34 S HA -0.054 4.415 4.470 -0.000 0.000 0.223 34 S C 1.843 176.310 174.600 -0.222 0.000 1.032 34 S CA 0.812 58.903 58.200 -0.181 0.000 1.005 34 S CB -0.175 62.907 63.200 -0.197 0.000 0.867 34 S HN 0.144 nan 8.310 nan 0.000 0.449 35 L N 1.526 122.531 121.223 -0.363 0.000 2.141 35 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 35 L C 2.536 179.127 176.870 -0.464 0.000 1.094 35 L CA 1.349 55.839 54.840 -0.583 0.000 0.763 35 L CB -1.174 40.189 42.059 -1.160 0.000 0.908 35 L HN 0.293 nan 8.230 nan 0.000 0.437 36 A N 0.140 122.804 122.820 -0.260 0.000 1.933 36 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 36 A C 2.216 179.807 177.584 0.012 0.000 1.175 36 A CA 1.917 53.988 52.037 0.056 0.000 0.628 36 A CB -0.395 18.687 19.000 0.138 0.000 0.814 36 A HN 0.548 nan 8.150 nan 0.000 0.444 37 K N -1.486 118.889 120.400 -0.043 0.000 2.353 37 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 37 K C -0.667 175.909 176.600 -0.040 0.000 1.031 37 K CA 0.500 56.770 56.287 -0.028 0.000 1.079 37 K CB 0.271 32.752 32.500 -0.031 0.000 0.857 37 K HN 0.168 nan 8.250 nan 0.000 0.535 38 D N 2.138 122.499 120.400 -0.065 0.000 2.420 38 D HA 0.200 4.840 4.640 -0.000 0.000 0.255 38 D C -1.910 174.359 176.300 -0.052 0.000 1.185 38 D CA -2.466 51.498 54.000 -0.059 0.000 0.904 38 D CB 1.928 42.681 40.800 -0.079 0.000 1.102 38 D HN -0.112 nan 8.370 nan 0.000 0.534 39 P HA -0.112 nan 4.420 nan 0.000 0.225 39 P C 1.164 178.463 177.300 -0.002 0.000 1.148 39 P CA 0.939 64.037 63.100 -0.003 0.000 0.779 39 P CB -0.019 31.688 31.700 0.011 0.000 0.780 40 T N -3.278 111.269 114.554 -0.012 0.000 3.067 40 T HA 0.236 4.586 4.350 -0.000 0.000 0.261 40 T C 1.048 175.750 174.700 0.004 0.000 1.110 40 T CA 0.114 62.212 62.100 -0.004 0.000 1.113 40 T CB -0.626 68.234 68.868 -0.013 0.000 0.917 40 T HN 0.074 nan 8.240 nan 0.000 0.499 41 A N 1.933 124.739 122.820 -0.023 0.000 2.440 41 A HA 0.601 4.921 4.320 -0.000 0.000 0.251 41 A C 0.309 177.902 177.584 0.014 0.000 1.089 41 A CA -0.383 51.636 52.037 -0.030 0.000 0.779 41 A CB 0.119 19.060 19.000 -0.097 0.000 1.022 41 A HN 1.065 nan 8.150 nan 0.000 0.492 42 V N 0.364 120.325 119.914 0.078 0.000 3.078 42 V HA 0.832 4.952 4.120 -0.000 0.000 0.311 42 V C -0.632 175.529 176.094 0.111 0.000 1.138 42 V CA -0.884 61.514 62.300 0.165 0.000 1.007 42 V CB 1.725 33.768 31.823 0.368 0.000 1.045 42 V HN 0.702 nan 8.190 nan 0.000 0.432 43 I N 3.549 124.125 120.570 0.011 0.000 2.498 43 I HA 0.799 4.969 4.170 -0.000 0.000 0.290 43 I C -0.915 175.004 176.117 -0.329 0.000 1.032 43 I CA -0.376 60.802 61.300 -0.204 0.000 1.073 43 I CB 1.901 39.798 38.000 -0.171 0.000 1.251 43 I HN 0.884 nan 8.210 nan 0.000 0.426 44 F N 3.176 122.886 119.950 -0.400 0.000 2.686 44 F HA 0.982 5.509 4.527 -0.000 0.000 0.311 44 F C -0.116 175.550 175.800 -0.223 0.000 1.128 44 F CA -0.723 56.943 58.000 -0.556 0.000 0.946 44 F CB 1.534 39.988 39.000 -0.909 0.000 1.336 44 F HN 0.675 nan 8.300 nan 0.000 0.457 45 G N 0.478 109.277 108.800 -0.001 0.000 2.345 45 G HA2 0.301 4.261 3.960 -0.000 0.000 0.285 45 G HA3 0.301 4.261 3.960 -0.000 0.000 0.285 45 G C -2.164 172.774 174.900 0.063 0.000 1.297 45 G CA -1.139 43.981 45.100 0.033 0.000 0.875 45 G HN 0.848 nan 8.290 nan 0.000 0.506 46 E N 1.206 121.452 120.200 0.077 0.000 2.290 46 E HA 0.389 4.739 4.350 -0.000 0.000 0.277 46 E C -0.389 176.271 176.600 0.099 0.000 1.035 46 E CA 0.152 56.602 56.400 0.084 0.000 0.873 46 E CB 0.601 30.359 29.700 0.096 0.000 1.029 46 E HN 0.468 nan 8.360 nan 0.000 0.419 47 D N 1.406 121.864 120.400 0.097 0.000 3.012 47 D HA -0.185 4.455 4.640 -0.000 0.000 0.222 47 D C 1.110 177.576 176.300 0.275 0.000 1.167 47 D CA 0.958 55.055 54.000 0.162 0.000 0.854 47 D CB -1.529 39.375 40.800 0.174 0.000 1.107 47 D HN 0.402 nan 8.370 nan 0.000 0.421 48 V N -2.711 117.293 119.914 0.151 0.000 2.719 48 V HA 0.076 4.196 4.120 -0.000 0.000 0.252 48 V C 2.497 178.672 176.094 0.134 0.000 1.065 48 V CA 1.733 64.089 62.300 0.094 0.000 1.086 48 V CB -0.276 31.543 31.823 -0.007 0.000 0.700 48 V HN 0.292 nan 8.190 nan 0.000 0.467 49 A N 1.814 124.748 122.820 0.190 0.000 1.877 49 A HA -0.133 4.186 4.320 -0.000 0.000 0.216 49 A C 1.983 179.702 177.584 0.225 0.000 1.186 49 A CA 2.019 54.167 52.037 0.186 0.000 0.620 49 A CB -0.980 18.126 19.000 0.176 0.000 0.822 49 A HN 1.013 nan 8.150 nan 0.000 0.443 50 F N -0.890 119.064 119.950 0.006 0.000 2.802 50 F HA 0.423 4.950 4.527 -0.000 0.000 0.300 50 F C 1.183 176.970 175.800 -0.022 0.000 1.168 50 F CA 0.195 58.191 58.000 -0.006 0.000 1.433 50 F CB -0.685 38.307 39.000 -0.014 0.000 1.115 50 F HN 0.415 nan 8.300 nan 0.000 0.582 51 G N -0.898 107.735 108.800 -0.277 0.000 2.229 51 G HA2 0.249 4.209 3.960 -0.000 0.000 0.189 51 G HA3 0.249 4.209 3.960 -0.000 0.000 0.189 51 G C 0.778 175.394 174.900 -0.473 0.000 1.000 51 G CA -0.059 44.798 45.100 -0.406 0.000 0.663 51 G HN 1.583 nan 8.290 nan 0.000 0.493 52 G N -1.728 106.776 108.800 -0.493 0.000 2.712 52 G HA2 0.185 4.145 3.960 -0.000 0.000 0.686 52 G HA3 0.185 4.145 3.960 -0.000 0.000 0.686 52 G C 1.062 175.780 174.900 -0.303 0.000 1.321 52 G CA 0.779 45.761 45.100 -0.197 0.000 0.813 52 G HN 1.779 nan 8.290 nan 0.000 0.599 53 V N -1.988 117.858 119.914 -0.113 0.000 2.759 53 V HA 0.219 4.339 4.120 -0.000 0.000 0.256 53 V C 1.897 177.597 176.094 -0.655 0.000 1.080 53 V CA 2.300 64.434 62.300 -0.278 0.000 1.101 53 V CB -0.606 31.070 31.823 -0.245 0.000 0.698 53 V HN 0.849 nan 8.190 nan 0.000 0.477 54 F N 0.393 120.151 119.950 -0.321 0.000 2.668 54 F HA 0.578 5.105 4.527 -0.000 0.000 0.301 54 F C 1.438 176.754 175.800 -0.807 0.000 1.106 54 F CA -0.599 57.076 58.000 -0.542 0.000 1.289 54 F CB -0.029 38.556 39.000 -0.691 0.000 1.006 54 F HN 0.004 nan 8.300 nan 0.000 0.535 55 R N -2.100 118.060 120.500 -0.566 0.000 3.954 55 R HA -0.241 4.099 4.340 -0.000 0.000 0.422 55 R C 1.090 177.172 176.300 -0.364 0.000 1.091 55 R CA 0.831 56.549 56.100 -0.636 0.000 1.168 55 R CB -2.580 27.073 30.300 -1.078 0.000 1.752 55 R HN 0.397 nan 8.270 nan 0.000 0.547 56 C N -0.047 119.098 119.300 -0.258 0.000 2.437 56 C HA -0.045 4.415 4.460 -0.000 0.000 0.283 56 C C 2.155 177.126 174.990 -0.031 0.000 1.424 56 C CA 1.393 60.373 59.018 -0.063 0.000 1.782 56 C CB -0.676 27.026 27.740 -0.063 0.000 1.833 56 C HN 0.678 nan 8.230 nan 0.000 0.532 57 T N -3.036 111.467 114.554 -0.084 0.000 3.182 57 T HA 0.284 4.634 4.350 -0.000 0.000 0.277 57 T C 0.102 174.774 174.700 -0.047 0.000 1.013 57 T CA -0.116 61.955 62.100 -0.049 0.000 0.900 57 T CB -0.397 68.441 68.868 -0.050 0.000 1.098 57 T HN 0.052 nan 8.240 nan 0.000 0.543 58 V N 2.205 122.076 119.914 -0.071 0.000 2.644 58 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 58 V C 1.779 177.872 176.094 -0.003 0.000 1.053 58 V CA 1.728 63.988 62.300 -0.067 0.000 1.186 58 V CB -0.160 31.625 31.823 -0.064 0.000 0.895 58 V HN 0.914 nan 8.190 nan 0.000 0.490 59 G N 3.500 112.301 108.800 0.002 0.000 2.253 59 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.251 59 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.251 59 G C 0.673 175.601 174.900 0.046 0.000 0.998 59 G CA 0.516 45.628 45.100 0.020 0.000 0.621 59 G HN 0.597 nan 8.290 nan 0.000 0.524 60 L N -0.129 121.143 121.223 0.082 0.000 2.109 60 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 60 L C 2.842 179.825 176.870 0.189 0.000 1.086 60 L CA 1.604 56.551 54.840 0.178 0.000 0.760 60 L CB -0.411 41.743 42.059 0.159 0.000 0.910 60 L HN 0.352 nan 8.230 nan 0.000 0.437 61 R N 0.380 120.955 120.500 0.126 0.000 2.075 61 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 61 R C 1.831 178.185 176.300 0.090 0.000 1.126 61 R CA 1.750 57.928 56.100 0.131 0.000 0.963 61 R CB -0.082 30.291 30.300 0.121 0.000 0.858 61 R HN 0.283 nan 8.270 nan 0.000 0.435 62 D N 0.285 120.716 120.400 0.051 0.000 2.144 62 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 62 D C 1.655 177.931 176.300 -0.040 0.000 0.984 62 D CA 1.218 55.225 54.000 0.012 0.000 0.834 62 D CB -0.023 40.778 40.800 0.002 0.000 0.955 62 D HN 0.273 nan 8.370 nan 0.000 0.465 63 K N -0.816 119.530 120.400 -0.090 0.000 2.062 63 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 63 K C 1.377 177.709 176.600 -0.448 0.000 1.051 63 K CA 0.964 57.064 56.287 -0.312 0.000 0.941 63 K CB 0.094 32.326 32.500 -0.448 0.000 0.719 63 K HN 0.119 nan 8.250 nan 0.000 0.440 64 Y N -0.832 119.488 120.300 0.034 0.000 2.462 64 Y HA 0.318 4.868 4.550 -0.000 0.000 0.253 64 Y C 0.475 176.408 175.900 0.055 0.000 1.095 64 Y CA 0.323 58.447 58.100 0.040 0.000 1.283 64 Y CB 1.674 40.158 38.460 0.040 0.000 1.138 64 Y HN 0.216 nan 8.280 nan 0.000 0.522 65 G N 0.882 109.782 108.800 0.167 0.000 2.640 65 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 65 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 65 G C 0.419 175.416 174.900 0.162 0.000 1.229 65 G CA -0.389 44.790 45.100 0.132 0.000 0.796 65 G HN 0.223 nan 8.290 nan 0.000 0.654 66 K N -0.362 120.116 120.400 0.131 0.000 2.280 66 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 66 K C 1.504 178.215 176.600 0.184 0.000 1.047 66 K CA 1.950 58.329 56.287 0.154 0.000 0.942 66 K CB -0.033 32.526 32.500 0.099 0.000 0.739 66 K HN 0.561 nan 8.250 nan 0.000 0.457 67 D N 1.048 121.529 120.400 0.135 0.000 2.347 67 D HA -0.120 4.520 4.640 -0.000 0.000 0.215 67 D C 1.453 177.926 176.300 0.287 0.000 0.976 67 D CA 0.484 54.538 54.000 0.090 0.000 0.884 67 D CB 0.029 40.850 40.800 0.035 0.000 0.915 67 D HN 0.337 nan 8.370 nan 0.000 0.526 68 R N -0.309 120.398 120.500 0.346 0.000 2.279 68 R HA 0.258 4.598 4.340 -0.000 0.000 0.195 68 R C -0.141 176.359 176.300 0.334 0.000 0.905 68 R CA 0.091 56.403 56.100 0.353 0.000 1.044 68 R CB 1.664 32.096 30.300 0.219 0.000 1.056 68 R HN -0.011 nan 8.270 nan 0.000 0.535 69 V N 2.594 122.713 119.914 0.341 0.000 2.462 69 V HA 0.384 4.504 4.120 -0.000 0.000 0.288 69 V C -1.104 175.143 176.094 0.255 0.000 1.020 69 V CA -0.857 61.544 62.300 0.167 0.000 0.857 69 V CB 1.038 32.941 31.823 0.132 0.000 1.013 69 V HN 0.165 nan 8.190 nan 0.000 0.431 70 F N 1.690 121.734 119.950 0.157 0.000 2.654 70 F HA 0.703 5.230 4.527 -0.000 0.000 0.308 70 F C -0.573 175.306 175.800 0.132 0.000 1.108 70 F CA -1.176 56.900 58.000 0.127 0.000 0.957 70 F CB 1.407 40.468 39.000 0.103 0.000 1.309 70 F HN 0.219 nan 8.300 nan 0.000 0.446 71 N N 1.232 120.109 118.700 0.296 0.000 2.529 71 N HA 0.405 5.145 4.740 -0.000 0.000 0.278 71 N C -0.209 175.436 175.510 0.224 0.000 1.146 71 N CA -0.079 53.083 53.050 0.187 0.000 0.980 71 N CB 1.646 40.207 38.487 0.123 0.000 1.124 71 N HN 0.904 nan 8.380 nan 0.000 0.458 72 T N -1.567 113.067 114.554 0.133 0.000 2.936 72 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 72 T C -2.352 172.361 174.700 0.022 0.000 1.003 72 T CA -1.666 60.465 62.100 0.053 0.000 1.005 72 T CB 0.937 69.820 68.868 0.026 0.000 1.097 72 T HN 0.143 nan 8.240 nan 0.000 0.532 73 P HA 0.196 nan 4.420 nan 0.000 0.271 73 P C -0.503 176.802 177.300 0.009 0.000 1.244 73 P CA -0.633 62.462 63.100 -0.008 0.000 0.793 73 P CB 0.310 31.997 31.700 -0.022 0.000 0.984 74 L N 1.947 123.172 121.223 0.004 0.000 2.395 74 L HA 0.261 4.601 4.340 -0.000 0.000 0.268 74 L C -0.739 176.137 176.870 0.011 0.000 1.223 74 L CA 0.063 54.908 54.840 0.008 0.000 1.093 74 L CB -0.730 41.322 42.059 -0.012 0.000 1.349 74 L HN 0.387 nan 8.230 nan 0.000 0.427 75 C N 3.068 122.388 119.300 0.034 0.000 3.140 75 C HA 0.235 4.695 4.460 -0.000 0.000 0.374 75 C C 1.045 176.083 174.990 0.080 0.000 1.055 75 C CA -0.615 58.430 59.018 0.045 0.000 1.315 75 C CB 0.660 28.420 27.740 0.035 0.000 1.732 75 C HN 0.863 nan 8.230 nan 0.000 0.532 76 E N 1.151 121.409 120.200 0.097 0.000 2.106 76 E HA -0.217 4.132 4.350 -0.000 0.000 0.192 76 E C 2.236 178.924 176.600 0.147 0.000 0.984 76 E CA 1.778 58.259 56.400 0.135 0.000 0.806 76 E CB 0.052 29.848 29.700 0.160 0.000 0.750 76 E HN 0.925 nan 8.360 nan 0.000 0.458 77 Q N -0.229 119.652 119.800 0.135 0.000 2.170 77 Q HA -0.074 4.265 4.340 -0.000 0.000 0.203 77 Q C 2.136 178.219 176.000 0.139 0.000 0.976 77 Q CA 1.556 57.444 55.803 0.142 0.000 0.858 77 Q CB -0.466 28.347 28.738 0.126 0.000 0.907 77 Q HN 0.274 nan 8.270 nan 0.000 0.433 78 G N 1.921 110.795 108.800 0.122 0.000 2.404 78 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 78 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 78 G C 1.503 176.516 174.900 0.189 0.000 1.174 78 G CA 0.821 45.997 45.100 0.127 0.000 0.780 78 G HN 0.299 nan 8.290 nan 0.000 0.537 79 I N 0.377 121.063 120.570 0.193 0.000 2.151 79 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 79 I C 2.773 179.128 176.117 0.396 0.000 1.080 79 I CA 0.893 62.381 61.300 0.313 0.000 1.339 79 I CB -0.265 37.884 38.000 0.249 0.000 1.039 79 I HN 0.050 nan 8.210 nan 0.000 0.409 80 V N 0.699 120.768 119.914 0.258 0.000 2.323 80 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 80 V C 2.583 178.792 176.094 0.192 0.000 1.041 80 V CA 2.024 64.451 62.300 0.211 0.000 1.025 80 V CB -1.324 30.588 31.823 0.147 0.000 0.656 80 V HN 0.562 nan 8.190 nan 0.000 0.451 81 G N -0.500 108.407 108.800 0.179 0.000 2.476 81 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 81 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 81 G C 1.583 176.568 174.900 0.142 0.000 1.164 81 G CA 1.241 46.428 45.100 0.145 0.000 0.768 81 G HN 0.461 nan 8.290 nan 0.000 0.560 82 F N 2.373 122.342 119.950 0.031 0.000 2.065 82 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 82 F C 2.641 178.396 175.800 -0.074 0.000 1.112 82 F CA 1.996 59.968 58.000 -0.048 0.000 1.212 82 F CB -0.582 38.369 39.000 -0.082 0.000 0.975 82 F HN 0.129 nan 8.300 nan 0.000 0.476 83 G N 0.660 109.560 108.800 0.168 0.000 2.446 83 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 83 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 83 G C 1.829 176.718 174.900 -0.017 0.000 1.168 83 G CA 1.280 46.512 45.100 0.220 0.000 0.771 83 G HN 0.492 nan 8.290 nan 0.000 0.551 84 I N 1.258 121.806 120.570 -0.036 0.000 2.163 84 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 84 I C 3.093 179.068 176.117 -0.237 0.000 1.085 84 I CA 1.124 62.325 61.300 -0.164 0.000 1.347 84 I CB -0.499 37.417 38.000 -0.140 0.000 1.044 84 I HN 0.267 nan 8.210 nan 0.000 0.408 85 G N 1.032 109.709 108.800 -0.204 0.000 2.418 85 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 85 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 85 G C 1.697 176.444 174.900 -0.256 0.000 1.158 85 G CA 0.644 45.614 45.100 -0.216 0.000 0.771 85 G HN 0.316 nan 8.290 nan 0.000 0.545 86 I N 1.373 121.730 120.570 -0.356 0.000 2.163 86 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 86 I C 3.288 179.308 176.117 -0.162 0.000 1.085 86 I CA 1.131 62.255 61.300 -0.293 0.000 1.347 86 I CB -0.212 37.585 38.000 -0.337 0.000 1.044 86 I HN 0.259 nan 8.210 nan 0.000 0.408 87 A N 0.131 122.862 122.820 -0.148 0.000 1.972 87 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 87 A C 2.383 179.898 177.584 -0.114 0.000 1.169 87 A CA 1.356 53.323 52.037 -0.116 0.000 0.635 87 A CB -0.858 18.065 19.000 -0.128 0.000 0.810 87 A HN 0.264 nan 8.150 nan 0.000 0.446 88 V N 0.704 120.528 119.914 -0.150 0.000 2.568 88 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 88 V C 2.787 178.897 176.094 0.028 0.000 1.072 88 V CA 2.270 64.532 62.300 -0.063 0.000 1.084 88 V CB -1.115 30.656 31.823 -0.087 0.000 0.676 88 V HN 0.862 nan 8.190 nan 0.000 0.469 89 T N -2.945 111.596 114.554 -0.021 0.000 3.148 89 T HA 0.299 4.649 4.350 -0.000 0.000 0.253 89 T C 1.494 176.189 174.700 -0.007 0.000 1.134 89 T CA 0.974 63.073 62.100 -0.001 0.000 1.051 89 T CB 0.540 69.390 68.868 -0.030 0.000 0.959 89 T HN 0.888 nan 8.240 nan 0.000 0.525 90 G N 0.770 109.558 108.800 -0.020 0.000 2.176 90 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.232 90 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.232 90 G C 0.268 175.150 174.900 -0.031 0.000 0.986 90 G CA -0.178 44.909 45.100 -0.022 0.000 0.643 90 G HN 1.159 nan 8.290 nan 0.000 0.522 91 A N 0.353 123.151 122.820 -0.036 0.000 2.340 91 A HA 0.715 5.034 4.320 -0.000 0.000 0.268 91 A C 0.669 178.236 177.584 -0.029 0.000 1.100 91 A CA 0.803 52.822 52.037 -0.030 0.000 0.803 91 A CB 0.473 19.456 19.000 -0.027 0.000 1.043 91 A HN 0.702 nan 8.150 nan 0.000 0.488 92 T N 1.923 116.463 114.554 -0.024 0.000 2.814 92 T HA 0.467 4.817 4.350 -0.000 0.000 0.297 92 T C 0.233 174.942 174.700 0.016 0.000 0.956 92 T CA 0.751 62.834 62.100 -0.028 0.000 1.123 92 T CB 0.504 69.341 68.868 -0.052 0.000 0.902 92 T HN 0.992 nan 8.240 nan 0.000 0.528 93 A N 4.596 127.435 122.820 0.031 0.000 2.311 93 A HA 0.689 5.009 4.320 -0.000 0.000 0.306 93 A C -0.264 177.335 177.584 0.025 0.000 1.189 93 A CA -0.723 51.420 52.037 0.178 0.000 0.791 93 A CB 0.386 19.522 19.000 0.227 0.000 1.172 93 A HN 0.874 nan 8.150 nan 0.000 0.481 94 I N 3.014 123.514 120.570 -0.117 0.000 2.428 94 I HA 0.433 4.603 4.170 -0.000 0.000 0.279 94 I C 0.617 176.309 176.117 -0.707 0.000 1.040 94 I CA -0.231 60.881 61.300 -0.314 0.000 1.171 94 I CB 1.454 39.303 38.000 -0.251 0.000 1.312 94 I HN 0.673 nan 8.210 nan 0.000 0.470 95 A N 5.480 127.879 122.820 -0.703 0.000 2.316 95 A HA 0.508 4.828 4.320 -0.000 0.000 0.284 95 A C -0.214 177.089 177.584 -0.469 0.000 1.115 95 A CA -0.332 51.143 52.037 -0.937 0.000 0.812 95 A CB 0.865 19.628 19.000 -0.396 0.000 1.064 95 A HN 0.732 nan 8.150 nan 0.000 0.489 96 E N 1.647 121.619 120.200 -0.380 0.000 2.183 96 E HA 0.511 4.861 4.350 -0.000 0.000 0.271 96 E C -1.293 175.287 176.600 -0.033 0.000 0.919 96 E CA -0.612 55.698 56.400 -0.150 0.000 0.781 96 E CB 0.903 30.540 29.700 -0.106 0.000 1.140 96 E HN 0.509 nan 8.360 nan 0.000 0.402 97 I N 4.273 124.865 120.570 0.037 0.000 2.378 97 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 97 I C 1.161 177.391 176.117 0.190 0.000 0.992 97 I CA -0.048 61.330 61.300 0.130 0.000 1.154 97 I CB 1.551 39.633 38.000 0.137 0.000 1.315 97 I HN 0.828 nan 8.210 nan 0.000 0.448 98 Q N 4.265 124.235 119.800 0.283 0.000 2.124 98 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 98 Q C -0.634 175.505 176.000 0.231 0.000 0.977 98 Q CA 1.636 57.625 55.803 0.310 0.000 0.850 98 Q CB 0.359 29.364 28.738 0.446 0.000 0.901 98 Q HN 0.515 nan 8.270 nan 0.000 0.429 99 F N -2.681 117.460 119.950 0.318 0.000 2.588 99 F HA 0.439 4.966 4.527 -0.000 0.000 0.310 99 F C 0.505 176.315 175.800 0.016 0.000 1.082 99 F CA -0.486 57.594 58.000 0.135 0.000 0.929 99 F CB 1.340 40.296 39.000 -0.072 0.000 1.254 99 F HN -0.139 nan 8.300 nan 0.000 0.455 100 A N 1.017 123.937 122.820 0.167 0.000 1.972 100 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 100 A C 1.551 179.080 177.584 -0.092 0.000 1.169 100 A CA 2.163 54.273 52.037 0.120 0.000 0.635 100 A CB -0.823 18.196 19.000 0.032 0.000 0.810 100 A HN 0.883 nan 8.150 nan 0.000 0.446 101 D N -1.299 118.998 120.400 -0.171 0.000 2.228 101 D HA -0.183 4.457 4.640 -0.000 0.000 0.203 101 D C 0.558 176.745 176.300 -0.189 0.000 0.988 101 D CA 1.339 55.192 54.000 -0.245 0.000 0.864 101 D CB -0.311 40.209 40.800 -0.466 0.000 0.928 101 D HN 0.653 nan 8.370 nan 0.000 0.469 102 Y N -0.170 120.176 120.300 0.077 0.000 2.571 102 Y HA 0.352 4.902 4.550 -0.000 0.000 0.275 102 Y C 1.437 177.362 175.900 0.042 0.000 1.179 102 Y CA -1.013 57.139 58.100 0.086 0.000 1.242 102 Y CB -0.524 38.023 38.460 0.145 0.000 1.126 102 Y HN 0.016 nan 8.280 nan 0.000 0.524 103 I N -1.045 119.517 120.570 -0.014 0.000 2.761 103 I HA -0.208 3.962 4.170 -0.000 0.000 0.261 103 I C 1.438 177.624 176.117 0.116 0.000 1.198 103 I CA 0.746 62.075 61.300 0.049 0.000 1.482 103 I CB 0.001 38.053 38.000 0.087 0.000 1.100 103 I HN 0.025 nan 8.210 nan 0.000 0.445 104 F N 1.674 121.800 119.950 0.293 0.000 2.154 104 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 104 F C -0.386 175.534 175.800 0.201 0.000 1.087 104 F CA 1.119 59.227 58.000 0.179 0.000 1.274 104 F CB -2.620 36.360 39.000 -0.033 0.000 1.009 104 F HN 0.167 nan 8.300 nan 0.000 0.485 105 P HA -0.141 nan 4.420 nan 0.000 0.219 105 P C 1.144 178.594 177.300 0.250 0.000 1.146 105 P CA 1.904 65.146 63.100 0.237 0.000 0.808 105 P CB -0.134 31.672 31.700 0.177 0.000 0.779 106 A N -2.628 120.364 122.820 0.287 0.000 2.307 106 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 106 A C 1.560 179.344 177.584 0.334 0.000 1.228 106 A CA -0.220 51.977 52.037 0.266 0.000 0.857 106 A CB -1.471 17.661 19.000 0.220 0.000 0.897 106 A HN 0.053 nan 8.150 nan 0.000 0.495 107 F N 1.010 121.107 119.950 0.244 0.000 2.171 107 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 107 F C 1.828 177.748 175.800 0.200 0.000 1.090 107 F CA 2.020 60.179 58.000 0.265 0.000 1.293 107 F CB -0.071 39.055 39.000 0.209 0.000 1.013 107 F HN 0.437 nan 8.300 nan 0.000 0.486 108 D N -0.893 119.665 120.400 0.264 0.000 2.097 108 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 108 D C 2.095 178.452 176.300 0.095 0.000 0.984 108 D CA 1.247 55.336 54.000 0.149 0.000 0.826 108 D CB -0.119 40.776 40.800 0.159 0.000 0.973 108 D HN 0.204 nan 8.370 nan 0.000 0.460 109 Q N -0.187 119.688 119.800 0.124 0.000 2.170 109 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 109 Q C 2.510 178.561 176.000 0.086 0.000 0.976 109 Q CA 0.787 56.658 55.803 0.113 0.000 0.858 109 Q CB -0.017 28.798 28.738 0.128 0.000 0.907 109 Q HN 0.513 nan 8.270 nan 0.000 0.433 110 I N -0.529 120.081 120.570 0.067 0.000 2.193 110 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 110 I C 2.276 178.380 176.117 -0.021 0.000 1.084 110 I CA 0.715 62.035 61.300 0.033 0.000 1.365 110 I CB -0.173 37.887 38.000 0.099 0.000 1.064 110 I HN -0.052 nan 8.210 nan 0.000 0.410 111 V N 0.755 120.584 119.914 -0.142 0.000 2.302 111 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 111 V C 2.020 178.083 176.094 -0.052 0.000 1.036 111 V CA 1.675 63.869 62.300 -0.175 0.000 1.020 111 V CB -0.645 30.917 31.823 -0.435 0.000 0.657 111 V HN 0.382 nan 8.190 nan 0.000 0.453 112 N N -0.705 117.986 118.700 -0.015 0.000 2.354 112 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 112 N C 1.705 177.247 175.510 0.053 0.000 1.021 112 N CA 0.861 53.926 53.050 0.025 0.000 0.887 112 N CB 0.152 38.664 38.487 0.042 0.000 0.974 112 N HN 0.504 nan 8.380 nan 0.000 0.437 113 E N 0.196 120.450 120.200 0.090 0.000 2.329 113 E HA 0.245 4.595 4.350 -0.000 0.000 0.189 113 E C 1.831 178.600 176.600 0.282 0.000 0.997 113 E CA 0.333 56.842 56.400 0.181 0.000 1.062 113 E CB -0.747 29.076 29.700 0.205 0.000 1.260 113 E HN 0.070 nan 8.360 nan 0.000 0.490 114 A N 2.031 124.963 122.820 0.187 0.000 1.892 114 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 114 A C 2.351 180.014 177.584 0.132 0.000 1.188 114 A CA 2.806 54.920 52.037 0.129 0.000 0.631 114 A CB -0.842 18.176 19.000 0.030 0.000 0.822 114 A HN 0.275 nan 8.150 nan 0.000 0.447 115 A N -0.962 121.907 122.820 0.083 0.000 2.015 115 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 115 A C 1.991 179.624 177.584 0.081 0.000 1.163 115 A CA 1.736 53.806 52.037 0.054 0.000 0.646 115 A CB -0.264 18.745 19.000 0.015 0.000 0.806 115 A HN 0.558 nan 8.150 nan 0.000 0.448 116 K N -2.520 117.949 120.400 0.114 0.000 2.358 116 K HA 0.184 4.504 4.320 -0.000 0.000 0.197 116 K C 1.161 177.861 176.600 0.167 0.000 1.025 116 K CA -0.126 56.233 56.287 0.119 0.000 1.104 116 K CB 0.047 32.590 32.500 0.072 0.000 0.855 116 K HN 0.498 nan 8.250 nan 0.000 0.531 117 Y N 1.810 122.158 120.300 0.081 0.000 2.128 117 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 117 Y C 2.546 178.516 175.900 0.117 0.000 1.154 117 Y CA 1.684 59.835 58.100 0.086 0.000 1.149 117 Y CB 0.162 38.661 38.460 0.065 0.000 0.976 117 Y HN -0.036 nan 8.280 nan 0.000 0.505 118 R N -1.406 119.273 120.500 0.299 0.000 2.062 118 R HA -0.208 4.132 4.340 -0.000 0.000 0.229 118 R C 2.200 178.606 176.300 0.177 0.000 1.128 118 R CA 1.531 57.761 56.100 0.217 0.000 0.960 118 R CB -0.744 29.657 30.300 0.169 0.000 0.855 118 R HN 0.415 nan 8.270 nan 0.000 0.432 119 Y N 2.086 122.420 120.300 0.057 0.000 2.128 119 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 119 Y C 2.392 178.302 175.900 0.017 0.000 1.154 119 Y CA 2.368 60.486 58.100 0.030 0.000 1.149 119 Y CB -0.152 38.321 38.460 0.022 0.000 0.976 119 Y HN 0.078 nan 8.280 nan 0.000 0.505 120 R N -0.287 120.282 120.500 0.116 0.000 2.235 120 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 120 R C 1.716 177.984 176.300 -0.054 0.000 1.059 120 R CA 1.363 57.466 56.100 0.004 0.000 0.997 120 R CB -0.804 29.514 30.300 0.029 0.000 0.884 120 R HN 0.407 nan 8.270 nan 0.000 0.462 121 S N -0.549 115.144 115.700 -0.011 0.000 2.556 121 S HA 0.203 4.673 4.470 -0.000 0.000 0.216 121 S C 1.266 175.864 174.600 -0.003 0.000 0.970 121 S CA 0.040 58.265 58.200 0.041 0.000 0.912 121 S CB 0.434 63.747 63.200 0.188 0.000 0.790 121 S HN 0.592 nan 8.310 nan 0.000 0.504 122 G N 1.720 110.475 108.800 -0.075 0.000 2.225 122 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.267 122 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.267 122 G C 0.229 175.096 174.900 -0.055 0.000 1.024 122 G CA 0.607 45.649 45.100 -0.097 0.000 0.784 122 G HN 0.871 nan 8.290 nan 0.000 0.507 123 D N -2.537 117.854 120.400 -0.016 0.000 3.090 123 D HA -0.195 4.445 4.640 -0.000 0.000 0.215 123 D C 1.608 177.866 176.300 -0.071 0.000 1.140 123 D CA 1.586 55.581 54.000 -0.010 0.000 0.937 123 D CB -1.307 39.482 40.800 -0.018 0.000 1.108 123 D HN 0.543 nan 8.370 nan 0.000 0.420 124 L N -1.115 120.046 121.223 -0.103 0.000 2.217 124 L HA 0.115 4.455 4.340 -0.000 0.000 0.211 124 L C 0.749 177.235 176.870 -0.640 0.000 1.107 124 L CA 0.844 55.475 54.840 -0.348 0.000 0.783 124 L CB -0.070 41.800 42.059 -0.315 0.000 0.919 124 L HN 0.023 nan 8.230 nan 0.000 0.442 125 F N -0.948 119.044 119.950 0.070 0.000 2.613 125 F HA 0.364 4.891 4.527 -0.000 0.000 0.314 125 F C -0.193 175.728 175.800 0.202 0.000 1.075 125 F CA -1.097 56.987 58.000 0.139 0.000 0.945 125 F CB 1.647 40.780 39.000 0.222 0.000 1.310 125 F HN -0.086 nan 8.300 nan 0.000 0.467 126 N N -1.481 117.437 118.700 0.363 0.000 2.927 126 N HA 0.547 5.287 4.740 -0.000 0.000 0.248 126 N C -1.223 174.280 175.510 -0.013 0.000 1.443 126 N CA -0.882 52.295 53.050 0.212 0.000 0.870 126 N CB 1.785 40.337 38.487 0.108 0.000 1.444 126 N HN 0.683 nan 8.380 nan 0.000 0.519 127 C N -1.121 118.114 119.300 -0.108 0.000 2.887 127 C HA 0.709 5.169 4.460 -0.000 0.000 0.240 127 C C 1.552 176.482 174.990 -0.099 0.000 1.872 127 C CA -0.122 58.775 59.018 -0.201 0.000 1.626 127 C CB -0.655 26.850 27.740 -0.391 0.000 3.115 127 C HN 0.900 nan 8.230 nan 0.000 0.488 128 G N 2.048 110.817 108.800 -0.052 0.000 2.448 128 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 128 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 128 G C 1.543 176.406 174.900 -0.062 0.000 1.127 128 G CA 1.456 46.530 45.100 -0.044 0.000 0.766 128 G HN 0.900 nan 8.290 nan 0.000 0.552 129 S N -0.681 114.980 115.700 -0.065 0.000 2.671 129 S HA 0.343 4.813 4.470 -0.000 0.000 0.220 129 S C 0.559 175.117 174.600 -0.069 0.000 0.951 129 S CA -0.519 57.641 58.200 -0.067 0.000 0.932 129 S CB 0.010 63.177 63.200 -0.056 0.000 0.777 129 S HN 0.141 nan 8.310 nan 0.000 0.508 130 L N 2.377 123.554 121.223 -0.076 0.000 2.326 130 L HA 0.581 4.921 4.340 -0.000 0.000 0.278 130 L C -0.536 176.272 176.870 -0.102 0.000 1.092 130 L CA 0.697 55.494 54.840 -0.071 0.000 0.810 130 L CB 1.309 43.327 42.059 -0.068 0.000 1.153 130 L HN 0.100 nan 8.230 nan 0.000 0.439 131 T N 6.107 120.587 114.554 -0.123 0.000 2.886 131 T HA 0.574 4.924 4.350 -0.000 0.000 0.292 131 T C -0.537 174.055 174.700 -0.179 0.000 1.012 131 T CA -0.228 61.775 62.100 -0.162 0.000 0.982 131 T CB 1.071 69.823 68.868 -0.192 0.000 1.018 131 T HN 0.422 nan 8.240 nan 0.000 0.451 132 I N 4.056 124.510 120.570 -0.192 0.000 2.362 132 I HA 0.455 4.624 4.170 -0.000 0.000 0.289 132 I C 0.273 176.277 176.117 -0.187 0.000 0.994 132 I CA -0.867 60.315 61.300 -0.196 0.000 1.158 132 I CB 1.179 39.054 38.000 -0.209 0.000 1.315 132 I HN 0.456 nan 8.210 nan 0.000 0.451 133 R N 4.179 124.603 120.500 -0.126 0.000 2.532 133 R HA 0.828 5.168 4.340 -0.000 0.000 0.295 133 R C -0.719 175.585 176.300 0.008 0.000 0.968 133 R CA -0.828 55.263 56.100 -0.014 0.000 0.916 133 R CB 2.060 32.410 30.300 0.083 0.000 1.124 133 R HN 0.473 nan 8.270 nan 0.000 0.463 134 S N 1.867 117.607 115.700 0.067 0.000 2.543 134 S HA 0.425 4.895 4.470 -0.000 0.000 0.273 134 S C -2.810 171.903 174.600 0.188 0.000 1.152 134 S CA -1.404 56.886 58.200 0.151 0.000 0.910 134 S CB 1.835 65.176 63.200 0.236 0.000 1.105 134 S HN 0.434 nan 8.310 nan 0.000 0.465 135 P HA 0.295 nan 4.420 nan 0.000 0.267 135 P C -1.396 175.935 177.300 0.051 0.000 1.200 135 P CA 0.183 63.229 63.100 -0.091 0.000 0.772 135 P CB 0.246 31.699 31.700 -0.413 0.000 0.855 136 W N 2.270 123.412 121.300 -0.263 0.000 3.167 136 W HA 0.553 5.213 4.660 -0.000 0.000 0.324 136 W C -0.342 176.019 176.519 -0.264 0.000 1.230 136 W CA 0.430 57.616 57.345 -0.264 0.000 1.184 136 W CB 1.713 31.002 29.460 -0.285 0.000 1.414 136 W HN 0.866 nan 8.180 nan 0.000 0.551 137 G N 1.071 109.331 108.800 -0.899 0.000 2.795 137 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.664 137 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.664 137 G C -0.111 174.430 174.900 -0.599 0.000 1.381 137 G CA -0.551 43.916 45.100 -1.056 0.000 0.853 137 G HN 1.770 nan 8.290 nan 0.000 0.545 138 C N -1.245 117.726 119.300 -0.547 0.000 2.649 138 C HA 0.767 5.227 4.460 -0.000 0.000 0.377 138 C C 1.622 176.440 174.990 -0.287 0.000 1.321 138 C CA 0.183 58.895 59.018 -0.509 0.000 2.368 138 C CB 1.141 28.691 27.740 -0.316 0.000 2.597 138 C HN 1.997 nan 8.230 nan 0.000 0.678 139 V N 2.148 121.897 119.914 -0.275 0.000 3.355 139 V HA 0.501 4.621 4.120 -0.000 0.000 0.330 139 V C 1.280 177.131 176.094 -0.404 0.000 1.479 139 V CA 1.365 63.516 62.300 -0.248 0.000 1.150 139 V CB -0.075 31.649 31.823 -0.165 0.000 1.044 139 V HN 1.921 nan 8.190 nan 0.000 0.501 140 G N 1.498 110.155 108.800 -0.237 0.000 2.317 140 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.227 140 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.227 140 G C 0.551 175.431 174.900 -0.034 0.000 1.042 140 G CA 0.558 45.583 45.100 -0.125 0.000 0.623 140 G HN 1.220 nan 8.290 nan 0.000 0.509 141 H N -1.177 117.984 119.070 0.153 0.000 3.427 141 H HA 0.361 4.917 4.556 -0.000 0.000 0.262 141 H C 1.704 177.179 175.328 0.245 0.000 1.148 141 H CA 0.704 56.892 56.048 0.233 0.000 1.048 141 H CB -0.316 29.572 29.762 0.211 0.000 2.325 141 H HN 0.583 nan 8.280 nan 0.000 0.768 142 G N 1.332 110.180 108.800 0.080 0.000 2.484 142 G HA2 0.228 4.188 3.960 -0.000 0.000 0.218 142 G HA3 0.228 4.188 3.960 -0.000 0.000 0.218 142 G C 0.965 175.949 174.900 0.141 0.000 1.130 142 G CA 0.995 46.166 45.100 0.118 0.000 0.784 142 G HN 0.813 nan 8.290 nan 0.000 0.543 143 A N -0.715 122.220 122.820 0.192 0.000 5.821 143 A HA -0.234 4.086 4.320 -0.000 0.000 0.282 143 A C 1.423 179.023 177.584 0.026 0.000 2.032 143 A CA 1.406 53.568 52.037 0.208 0.000 0.715 143 A CB -1.337 17.760 19.000 0.161 0.000 1.178 143 A HN 0.665 nan 8.150 nan 0.000 0.370 144 L N -2.203 118.930 121.223 -0.151 0.000 2.217 144 L HA 0.027 4.367 4.340 -0.000 0.000 0.211 144 L C 1.823 178.241 176.870 -0.752 0.000 1.107 144 L CA 2.444 56.969 54.840 -0.524 0.000 0.783 144 L CB -0.409 41.056 42.059 -0.990 0.000 0.919 144 L HN 0.660 nan 8.230 nan 0.000 0.442 145 Y N -3.470 116.711 120.300 -0.198 0.000 2.588 145 Y HA 0.229 4.779 4.550 -0.000 0.000 0.247 145 Y C 0.577 175.901 175.900 -0.960 0.000 1.157 145 Y CA -0.510 57.304 58.100 -0.475 0.000 1.215 145 Y CB -0.106 38.122 38.460 -0.386 0.000 1.245 145 Y HN 0.183 nan 8.280 nan 0.000 0.534 146 H N -2.434 116.515 119.070 -0.202 0.000 2.637 146 H HA 0.410 4.966 4.556 -0.000 0.000 0.245 146 H C 0.764 175.997 175.328 -0.158 0.000 1.190 146 H CA -0.035 55.896 56.048 -0.195 0.000 0.934 146 H CB 0.709 30.323 29.762 -0.245 0.000 1.950 146 H HN -0.011 nan 8.280 nan 0.000 0.614 147 S N -0.527 114.986 115.700 -0.312 0.000 2.679 147 S HA 0.068 4.538 4.470 -0.000 0.000 0.258 147 S C 0.663 174.848 174.600 -0.692 0.000 1.068 147 S CA -0.350 57.443 58.200 -0.678 0.000 1.115 147 S CB 0.847 63.221 63.200 -1.376 0.000 1.078 147 S HN 0.350 nan 8.310 nan 0.000 0.603 148 Q N 1.514 121.057 119.800 -0.430 0.000 2.454 148 Q HA 0.353 4.693 4.340 -0.000 0.000 0.247 148 Q C -0.678 175.012 176.000 -0.516 0.000 1.028 148 Q CA 0.292 55.906 55.803 -0.314 0.000 0.910 148 Q CB 0.549 29.254 28.738 -0.054 0.000 1.276 148 Q HN 0.066 nan 8.270 nan 0.000 0.489 149 S N 2.334 117.776 115.700 -0.429 0.000 2.532 149 S HA 0.250 4.720 4.470 -0.000 0.000 0.256 149 S C -2.213 172.368 174.600 -0.031 0.000 1.298 149 S CA -1.045 56.793 58.200 -0.602 0.000 1.166 149 S CB 0.974 63.867 63.200 -0.511 0.000 1.022 149 S HN 0.417 nan 8.310 nan 0.000 0.480 150 P HA 0.053 nan 4.420 nan 0.000 0.257 150 P C 1.373 179.029 177.300 0.594 0.000 1.325 150 P CA -0.073 63.331 63.100 0.507 0.000 0.850 150 P CB 0.191 32.278 31.700 0.646 0.000 1.324 151 E N 0.514 120.959 120.200 0.409 0.000 2.153 151 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 151 E C 1.579 178.350 176.600 0.285 0.000 0.988 151 E CA 1.579 58.250 56.400 0.452 0.000 0.811 151 E CB -1.063 28.765 29.700 0.213 0.000 0.746 151 E HN 0.201 nan 8.360 nan 0.000 0.466 152 A N 0.643 123.539 122.820 0.127 0.000 1.969 152 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 152 A C 1.912 179.549 177.584 0.089 0.000 1.169 152 A CA 0.896 52.968 52.037 0.058 0.000 0.635 152 A CB -0.758 18.197 19.000 -0.076 0.000 0.810 152 A HN 0.189 nan 8.150 nan 0.000 0.445 153 F N -1.006 119.058 119.950 0.190 0.000 2.134 153 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 153 F C 1.895 177.769 175.800 0.123 0.000 1.097 153 F CA 1.310 59.374 58.000 0.107 0.000 1.264 153 F CB -0.817 38.171 39.000 -0.020 0.000 1.001 153 F HN 0.247 nan 8.300 nan 0.000 0.479 154 F N -0.371 119.922 119.950 0.573 0.000 2.367 154 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 154 F C 2.371 178.292 175.800 0.202 0.000 1.094 154 F CA 0.652 58.863 58.000 0.352 0.000 1.409 154 F CB -1.231 37.937 39.000 0.280 0.000 1.064 154 F HN -0.080 nan 8.300 nan 0.000 0.528 155 A N -0.911 122.092 122.820 0.304 0.000 2.076 155 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 155 A C 1.613 179.372 177.584 0.291 0.000 1.160 155 A CA 1.768 53.919 52.037 0.190 0.000 0.653 155 A CB -1.115 17.961 19.000 0.127 0.000 0.801 155 A HN 0.486 nan 8.150 nan 0.000 0.455 156 H N -1.876 117.314 119.070 0.200 0.000 2.524 156 H HA 0.237 4.792 4.556 -0.000 0.000 0.280 156 H C -0.151 175.258 175.328 0.135 0.000 1.018 156 H CA -0.290 55.860 56.048 0.169 0.000 1.165 156 H CB -0.445 29.418 29.762 0.169 0.000 1.411 156 H HN 0.307 nan 8.280 nan 0.000 0.569 157 C N 3.099 122.445 119.300 0.077 0.000 2.357 157 C HA 0.410 4.870 4.460 -0.000 0.000 0.300 157 C C -2.482 172.503 174.990 -0.009 0.000 1.074 157 C CA -2.268 56.745 59.018 -0.008 0.000 1.566 157 C CB -1.077 26.689 27.740 0.044 0.000 1.791 157 C HN 0.348 nan 8.230 nan 0.000 0.415 158 P HA 0.263 nan 4.420 nan 0.000 0.263 158 P C 0.899 178.170 177.300 -0.048 0.000 1.175 158 P CA 1.933 65.002 63.100 -0.052 0.000 0.761 158 P CB 0.387 32.021 31.700 -0.110 0.000 0.794 159 G N 1.920 110.706 108.800 -0.023 0.000 2.231 159 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.206 159 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.206 159 G C 0.089 174.990 174.900 0.001 0.000 0.996 159 G CA 0.109 45.205 45.100 -0.007 0.000 0.645 159 G HN 0.638 nan 8.290 nan 0.000 0.498 160 I N -1.903 118.666 120.570 -0.002 0.000 2.797 160 I HA 0.852 5.022 4.170 -0.000 0.000 0.307 160 I C -0.294 175.801 176.117 -0.037 0.000 1.033 160 I CA -1.406 59.879 61.300 -0.025 0.000 1.071 160 I CB 1.819 39.804 38.000 -0.025 0.000 1.255 160 I HN -0.134 nan 8.210 nan 0.000 0.445 161 K N 2.924 123.279 120.400 -0.076 0.000 2.203 161 K HA 0.749 5.069 4.320 -0.000 0.000 0.251 161 K C -1.389 175.119 176.600 -0.153 0.000 0.944 161 K CA -0.935 55.299 56.287 -0.089 0.000 0.829 161 K CB 2.875 35.327 32.500 -0.080 0.000 1.125 161 K HN 0.452 nan 8.250 nan 0.000 0.430 162 V N 2.428 122.240 119.914 -0.171 0.000 2.525 162 V HA 0.369 4.489 4.120 -0.000 0.000 0.299 162 V C -0.806 175.135 176.094 -0.254 0.000 1.034 162 V CA -0.865 61.285 62.300 -0.251 0.000 0.863 162 V CB 1.847 33.558 31.823 -0.187 0.000 0.999 162 V HN 0.471 nan 8.190 nan 0.000 0.423 163 V N 6.160 125.910 119.914 -0.273 0.000 2.709 163 V HA 0.623 4.742 4.120 -0.000 0.000 0.308 163 V C -0.692 175.171 176.094 -0.385 0.000 1.062 163 V CA -0.458 61.716 62.300 -0.210 0.000 0.901 163 V CB 2.332 34.153 31.823 -0.004 0.000 1.003 163 V HN 0.739 nan 8.190 nan 0.000 0.425 164 I N 6.125 126.464 120.570 -0.386 0.000 2.534 164 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 164 I C -2.709 173.202 176.117 -0.344 0.000 1.094 164 I CA -1.489 59.477 61.300 -0.556 0.000 1.055 164 I CB 3.000 40.625 38.000 -0.626 0.000 1.225 164 I HN 0.445 nan 8.210 nan 0.000 0.435 165 P HA 0.372 nan 4.420 nan 0.000 0.283 165 P C -0.470 176.790 177.300 -0.067 0.000 1.271 165 P CA -0.645 62.389 63.100 -0.111 0.000 0.841 165 P CB 1.489 33.174 31.700 -0.025 0.000 1.122 166 R N -0.439 120.082 120.500 0.036 0.000 2.404 166 R HA 0.338 4.678 4.340 -0.000 0.000 0.237 166 R C 0.243 176.686 176.300 0.239 0.000 0.907 166 R CA -0.128 56.028 56.100 0.093 0.000 1.063 166 R CB 0.069 30.364 30.300 -0.009 0.000 1.134 166 R HN 0.539 nan 8.270 nan 0.000 0.529 167 S N -1.409 114.397 115.700 0.176 0.000 2.636 167 S HA 0.379 4.849 4.470 -0.000 0.000 0.268 167 S C -2.650 172.044 174.600 0.157 0.000 1.159 167 S CA -1.250 57.059 58.200 0.181 0.000 0.815 167 S CB 2.194 65.524 63.200 0.216 0.000 1.130 167 S HN -0.223 nan 8.310 nan 0.000 0.471 168 P HA 0.029 nan 4.420 nan 0.000 0.215 168 P C 1.315 178.709 177.300 0.156 0.000 1.157 168 P CA 0.847 64.023 63.100 0.126 0.000 0.863 168 P CB -0.141 31.613 31.700 0.090 0.000 0.787 169 F N 0.660 120.659 119.950 0.081 0.000 2.126 169 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 169 F C 2.165 178.059 175.800 0.157 0.000 1.096 169 F CA 1.680 59.748 58.000 0.113 0.000 1.255 169 F CB -0.587 38.439 39.000 0.043 0.000 0.997 169 F HN -0.146 nan 8.300 nan 0.000 0.479 170 Q N 0.255 120.228 119.800 0.288 0.000 2.123 170 Q HA -0.082 4.258 4.340 -0.000 0.000 0.199 170 Q C 2.540 178.585 176.000 0.075 0.000 0.966 170 Q CA 1.258 57.173 55.803 0.186 0.000 0.845 170 Q CB -0.879 27.986 28.738 0.212 0.000 0.907 170 Q HN 0.546 nan 8.270 nan 0.000 0.439 171 A N 1.719 124.607 122.820 0.113 0.000 1.877 171 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 171 A C 2.150 179.734 177.584 0.001 0.000 1.186 171 A CA 1.950 54.114 52.037 0.212 0.000 0.620 171 A CB -0.448 18.687 19.000 0.224 0.000 0.822 171 A HN 0.311 nan 8.150 nan 0.000 0.443 172 K N -0.720 119.592 120.400 -0.147 0.000 2.057 172 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 172 K C 2.006 178.222 176.600 -0.640 0.000 1.050 172 K CA 1.396 57.473 56.287 -0.350 0.000 0.935 172 K CB -0.551 31.767 32.500 -0.302 0.000 0.715 172 K HN 0.342 nan 8.250 nan 0.000 0.439 173 G N 1.182 109.522 108.800 -0.765 0.000 2.408 173 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 173 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 173 G C 1.463 176.106 174.900 -0.429 0.000 1.150 173 G CA 0.598 45.186 45.100 -0.854 0.000 0.776 173 G HN 0.217 nan 8.290 nan 0.000 0.542 174 L N -0.450 120.625 121.223 -0.247 0.000 2.131 174 L HA 0.096 4.436 4.340 -0.000 0.000 0.206 174 L C 2.596 179.257 176.870 -0.349 0.000 1.087 174 L CA 0.174 54.936 54.840 -0.130 0.000 0.767 174 L CB -0.252 41.891 42.059 0.140 0.000 0.917 174 L HN 0.209 nan 8.230 nan 0.000 0.441 175 L N -0.167 120.656 121.223 -0.667 0.000 2.056 175 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 175 L C 2.263 178.762 176.870 -0.619 0.000 1.078 175 L CA 1.680 55.859 54.840 -1.101 0.000 0.749 175 L CB -0.451 40.868 42.059 -1.234 0.000 0.901 175 L HN 0.092 nan 8.230 nan 0.000 0.433 176 L N -1.117 119.807 121.223 -0.499 0.000 2.042 176 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 176 L C 2.510 179.199 176.870 -0.301 0.000 1.076 176 L CA 1.505 56.115 54.840 -0.383 0.000 0.749 176 L CB -0.667 41.148 42.059 -0.407 0.000 0.893 176 L HN 0.245 nan 8.230 nan 0.000 0.432 177 S N -1.052 114.479 115.700 -0.282 0.000 2.359 177 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 177 S C 2.146 176.635 174.600 -0.186 0.000 1.035 177 S CA 1.497 59.581 58.200 -0.193 0.000 1.018 177 S CB -0.479 62.634 63.200 -0.144 0.000 0.876 177 S HN 0.467 nan 8.310 nan 0.000 0.448 178 C N 1.376 120.536 119.300 -0.234 0.000 2.398 178 C HA -0.090 4.370 4.460 -0.000 0.000 0.276 178 C C 2.440 177.306 174.990 -0.206 0.000 1.222 178 C CA 0.563 59.453 59.018 -0.214 0.000 1.746 178 C CB -1.405 26.174 27.740 -0.270 0.000 2.039 178 C HN 0.558 nan 8.230 nan 0.000 0.470 179 I N 0.542 120.962 120.570 -0.250 0.000 2.286 179 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 179 I C 2.369 178.393 176.117 -0.156 0.000 1.115 179 I CA 1.693 62.868 61.300 -0.209 0.000 1.392 179 I CB -0.468 37.391 38.000 -0.234 0.000 1.065 179 I HN 0.472 nan 8.210 nan 0.000 0.418 180 E N -0.015 120.095 120.200 -0.151 0.000 2.385 180 E HA -0.080 4.269 4.350 -0.000 0.000 0.194 180 E C 0.514 177.059 176.600 -0.092 0.000 1.013 180 E CA -0.010 56.322 56.400 -0.113 0.000 0.866 180 E CB -0.000 29.634 29.700 -0.110 0.000 0.832 180 E HN 0.408 nan 8.360 nan 0.000 0.500 181 D N 0.822 121.163 120.400 -0.099 0.000 2.414 181 D HA -0.042 4.598 4.640 -0.000 0.000 0.242 181 D C 0.194 176.455 176.300 -0.066 0.000 1.129 181 D CA 0.070 54.024 54.000 -0.077 0.000 0.885 181 D CB 0.674 41.425 40.800 -0.082 0.000 1.198 181 D HN -0.298 nan 8.370 nan 0.000 0.437 182 K N 3.029 123.401 120.400 -0.048 0.000 3.041 182 K HA 0.246 4.566 4.320 -0.000 0.000 0.243 182 K C -0.665 175.917 176.600 -0.030 0.000 1.167 182 K CA -0.225 56.040 56.287 -0.038 0.000 1.235 182 K CB -0.687 31.797 32.500 -0.026 0.000 1.205 182 K HN 0.384 nan 8.250 nan 0.000 0.448 183 N N 0.909 119.584 118.700 -0.041 0.000 2.396 183 N HA 0.286 5.026 4.740 -0.000 0.000 0.275 183 N C -3.008 172.468 175.510 -0.056 0.000 1.218 183 N CA -1.453 51.577 53.050 -0.033 0.000 0.812 183 N CB 2.778 41.248 38.487 -0.028 0.000 1.592 183 N HN -0.105 nan 8.380 nan 0.000 0.480 184 P HA 0.172 nan 4.420 nan 0.000 0.271 184 P C -0.502 176.736 177.300 -0.103 0.000 1.226 184 P CA 0.004 63.056 63.100 -0.078 0.000 0.765 184 P CB 0.272 31.934 31.700 -0.062 0.000 0.835 185 C N 4.888 124.108 119.300 -0.135 0.000 2.456 185 C HA 0.561 5.021 4.460 -0.000 0.000 0.325 185 C C 0.609 175.458 174.990 -0.236 0.000 1.217 185 C CA -0.516 58.403 59.018 -0.165 0.000 1.687 185 C CB 0.784 28.438 27.740 -0.144 0.000 2.270 185 C HN 0.486 nan 8.230 nan 0.000 0.499 186 I N 2.598 122.966 120.570 -0.336 0.000 2.354 186 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 186 I C -0.763 175.039 176.117 -0.526 0.000 0.989 186 I CA -0.179 60.790 61.300 -0.552 0.000 1.188 186 I CB 1.068 38.530 38.000 -0.896 0.000 1.342 186 I HN 0.524 nan 8.210 nan 0.000 0.457 187 F N 7.615 127.191 119.950 -0.623 0.000 2.403 187 F HA 0.531 5.058 4.527 -0.000 0.000 0.355 187 F C -1.255 174.280 175.800 -0.441 0.000 1.119 187 F CA -0.745 56.975 58.000 -0.465 0.000 1.007 187 F CB 0.726 39.544 39.000 -0.302 0.000 1.194 187 F HN 0.130 nan 8.300 nan 0.000 0.443 188 F N 4.088 123.577 119.950 -0.770 0.000 2.405 188 F HA 0.372 4.899 4.527 -0.000 0.000 0.355 188 F C 0.100 175.393 175.800 -0.845 0.000 1.121 188 F CA -0.820 56.780 58.000 -0.667 0.000 1.112 188 F CB 1.228 39.704 39.000 -0.874 0.000 1.126 188 F HN 0.409 nan 8.300 nan 0.000 0.481 189 E N 5.282 125.310 120.200 -0.285 0.000 2.109 189 E HA 0.276 4.625 4.350 -0.000 0.000 0.278 189 E C -2.465 173.945 176.600 -0.316 0.000 0.954 189 E CA -2.120 54.065 56.400 -0.358 0.000 0.779 189 E CB 1.050 30.666 29.700 -0.140 0.000 1.093 189 E HN 0.227 nan 8.360 nan 0.000 0.401 190 P HA -0.080 nan 4.420 nan 0.000 0.264 190 P C 0.277 177.332 177.300 -0.408 0.000 1.236 190 P CA 0.202 63.282 63.100 -0.034 0.000 0.811 190 P CB 0.282 32.034 31.700 0.086 0.000 0.840 191 K N 3.501 123.602 120.400 -0.500 0.000 2.211 191 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 191 K C 1.514 177.915 176.600 -0.332 0.000 1.050 191 K CA 1.027 56.837 56.287 -0.794 0.000 0.945 191 K CB -0.646 31.433 32.500 -0.702 0.000 0.732 191 K HN 0.195 nan 8.250 nan 0.000 0.451 192 I N 2.024 122.492 120.570 -0.170 0.000 2.454 192 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 192 I C 1.692 177.804 176.117 -0.007 0.000 1.156 192 I CA 1.113 62.385 61.300 -0.047 0.000 1.433 192 I CB -0.051 37.926 38.000 -0.039 0.000 1.082 192 I HN 0.212 nan 8.210 nan 0.000 0.432 193 L N -1.513 119.673 121.223 -0.062 0.000 2.509 193 L HA -0.079 4.261 4.340 -0.000 0.000 0.222 193 L C 2.065 178.989 176.870 0.091 0.000 1.123 193 L CA 0.069 54.906 54.840 -0.005 0.000 0.856 193 L CB -0.680 41.367 42.059 -0.019 0.000 0.985 193 L HN 0.164 nan 8.230 nan 0.000 0.456 194 Y N 1.121 121.471 120.300 0.082 0.000 2.139 194 Y HA -0.254 4.295 4.550 -0.000 0.000 0.282 194 Y C 2.210 178.284 175.900 0.291 0.000 1.179 194 Y CA 1.405 59.618 58.100 0.189 0.000 1.161 194 Y CB -0.245 38.334 38.460 0.198 0.000 0.970 194 Y HN 0.108 nan 8.280 nan 0.000 0.511 195 R N -0.939 119.807 120.500 0.410 0.000 2.577 195 R HA 0.448 4.788 4.340 -0.000 0.000 0.344 195 R C 0.773 177.172 176.300 0.165 0.000 1.037 195 R CA 0.192 56.475 56.100 0.305 0.000 1.102 195 R CB 0.375 30.867 30.300 0.320 0.000 1.313 195 R HN 0.099 nan 8.270 nan 0.000 0.561 196 A N 1.483 124.377 122.820 0.124 0.000 2.262 196 A HA 0.529 4.849 4.320 -0.000 0.000 0.275 196 A C 0.485 178.088 177.584 0.031 0.000 1.402 196 A CA -0.057 52.014 52.037 0.057 0.000 0.817 196 A CB -0.197 18.815 19.000 0.019 0.000 1.271 196 A HN 0.332 nan 8.150 nan 0.000 0.520 197 A N -1.362 121.457 122.820 -0.002 0.000 2.531 197 A HA 0.484 4.804 4.320 -0.000 0.000 0.236 197 A C 0.744 178.324 177.584 -0.007 0.000 1.062 197 A CA 0.333 52.365 52.037 -0.009 0.000 0.760 197 A CB -0.783 18.200 19.000 -0.028 0.000 0.995 197 A HN 2.032 nan 8.150 nan 0.000 0.501 198 A N 1.672 124.487 122.820 -0.009 0.000 2.287 198 A HA 0.624 4.944 4.320 -0.000 0.000 0.273 198 A C 0.309 177.895 177.584 0.003 0.000 1.091 198 A CA 0.184 52.213 52.037 -0.012 0.000 0.817 198 A CB 0.212 19.198 19.000 -0.024 0.000 1.069 198 A HN 1.075 nan 8.150 nan 0.000 0.492 199 E N 0.171 120.383 120.200 0.020 0.000 2.446 199 E HA 0.425 4.775 4.350 -0.000 0.000 0.276 199 E C -1.287 175.342 176.600 0.049 0.000 0.969 199 E CA -0.968 55.451 56.400 0.032 0.000 0.800 199 E CB 0.715 30.443 29.700 0.046 0.000 1.341 199 E HN 0.422 nan 8.360 nan 0.000 0.460 200 E N 0.643 120.871 120.200 0.045 0.000 2.376 200 E HA 0.234 4.584 4.350 -0.000 0.000 0.266 200 E C -0.673 176.007 176.600 0.133 0.000 1.009 200 E CA -0.043 56.392 56.400 0.059 0.000 0.902 200 E CB 1.436 31.155 29.700 0.033 0.000 0.972 200 E HN 0.316 nan 8.360 nan 0.000 0.439 201 V N 5.772 125.757 119.914 0.120 0.000 2.577 201 V HA 0.232 4.352 4.120 -0.000 0.000 0.303 201 V C -2.329 173.814 176.094 0.082 0.000 1.042 201 V CA -2.222 60.167 62.300 0.149 0.000 0.872 201 V CB 2.111 34.001 31.823 0.112 0.000 0.998 201 V HN 0.477 nan 8.190 nan 0.000 0.423 202 P HA 0.091 nan 4.420 nan 0.000 0.262 202 P C 0.746 178.101 177.300 0.093 0.000 1.182 202 P CA 0.100 63.209 63.100 0.016 0.000 0.761 202 P CB 0.505 32.097 31.700 -0.180 0.000 0.795 203 I N 1.117 121.732 120.570 0.075 0.000 2.439 203 I HA -0.049 4.121 4.170 -0.000 0.000 0.251 203 I C 1.257 177.419 176.117 0.075 0.000 1.139 203 I CA 1.378 62.717 61.300 0.064 0.000 1.438 203 I CB -0.962 37.067 38.000 0.048 0.000 1.085 203 I HN 0.379 nan 8.210 nan 0.000 0.427 204 E N 1.875 122.133 120.200 0.097 0.000 2.318 204 E HA 0.270 4.620 4.350 -0.000 0.000 0.265 204 E C -2.123 174.562 176.600 0.142 0.000 1.069 204 E CA -2.209 54.250 56.400 0.098 0.000 0.893 204 E CB 0.141 29.902 29.700 0.101 0.000 1.076 204 E HN 0.038 nan 8.360 nan 0.000 0.414 205 P HA 0.061 nan 4.420 nan 0.000 0.269 205 P C -0.920 176.455 177.300 0.126 0.000 1.209 205 P CA 0.305 63.412 63.100 0.013 0.000 0.776 205 P CB 0.094 31.765 31.700 -0.049 0.000 0.876 206 Y N -0.922 119.304 120.300 -0.124 0.000 2.609 206 Y HA 0.632 5.182 4.550 -0.000 0.000 0.336 206 Y C -1.335 174.469 175.900 -0.161 0.000 1.129 206 Y CA -1.429 56.609 58.100 -0.103 0.000 1.040 206 Y CB 0.695 39.027 38.460 -0.214 0.000 1.310 206 Y HN 0.171 nan 8.280 nan 0.000 0.460 207 N N 0.978 119.650 118.700 -0.046 0.000 2.272 207 N HA 0.704 5.444 4.740 -0.000 0.000 0.305 207 N C -1.638 173.866 175.510 -0.011 0.000 1.103 207 N CA -0.645 52.320 53.050 -0.142 0.000 0.791 207 N CB 2.398 40.844 38.487 -0.070 0.000 1.356 207 N HN 0.675 nan 8.380 nan 0.000 0.486 208 I N 1.902 122.433 120.570 -0.066 0.000 2.433 208 I HA 0.417 4.586 4.170 -0.000 0.000 0.292 208 I C -2.181 173.943 176.117 0.011 0.000 1.001 208 I CA -2.245 59.077 61.300 0.035 0.000 1.119 208 I CB 2.081 40.110 38.000 0.048 0.000 1.289 208 I HN 0.273 nan 8.210 nan 0.000 0.438 209 P HA 0.183 nan 4.420 nan 0.000 0.271 209 P C -0.573 176.735 177.300 0.013 0.000 1.216 209 P CA -0.125 62.987 63.100 0.020 0.000 0.776 209 P CB 0.630 32.351 31.700 0.035 0.000 0.881 210 L N 1.285 122.504 121.223 -0.006 0.000 2.466 210 L HA 0.129 4.469 4.340 -0.000 0.000 0.257 210 L C 1.076 177.949 176.870 0.006 0.000 1.189 210 L CA -0.296 54.540 54.840 -0.007 0.000 0.813 210 L CB -0.245 41.797 42.059 -0.027 0.000 1.118 210 L HN 0.498 nan 8.230 nan 0.000 0.471 211 S N 0.430 116.137 115.700 0.012 0.000 3.587 211 S HA -0.155 4.315 4.470 -0.000 0.000 0.337 211 S C -0.279 174.344 174.600 0.038 0.000 1.119 211 S CA 0.578 58.795 58.200 0.028 0.000 0.976 211 S CB -1.155 62.051 63.200 0.009 0.000 0.922 211 S HN 0.640 nan 8.310 nan 0.000 0.503 212 Q N -0.354 119.476 119.800 0.050 0.000 2.275 212 Q HA 0.660 5.000 4.340 -0.000 0.000 0.266 212 Q C -0.084 175.965 176.000 0.082 0.000 1.002 212 Q CA -0.051 55.787 55.803 0.060 0.000 0.761 212 Q CB 2.113 30.882 28.738 0.052 0.000 1.255 212 Q HN 0.449 nan 8.270 nan 0.000 0.446 213 A N 2.276 125.157 122.820 0.102 0.000 2.313 213 A HA 0.373 4.693 4.320 -0.000 0.000 0.261 213 A C -0.146 177.499 177.584 0.101 0.000 1.090 213 A CA -0.136 51.973 52.037 0.121 0.000 0.807 213 A CB 0.593 19.689 19.000 0.159 0.000 1.055 213 A HN 0.706 nan 8.150 nan 0.000 0.492 214 E N 0.801 121.061 120.200 0.100 0.000 2.191 214 E HA 0.472 4.822 4.350 -0.000 0.000 0.263 214 E C -1.553 175.092 176.600 0.074 0.000 0.881 214 E CA -0.620 55.831 56.400 0.085 0.000 0.757 214 E CB 1.460 31.213 29.700 0.089 0.000 1.147 214 E HN 0.372 nan 8.360 nan 0.000 0.414 215 V N 7.479 127.431 119.914 0.063 0.000 2.397 215 V HA 0.035 4.154 4.120 -0.000 0.000 0.262 215 V C 1.326 177.444 176.094 0.041 0.000 1.047 215 V CA 0.260 62.590 62.300 0.052 0.000 1.003 215 V CB 0.074 31.925 31.823 0.045 0.000 1.037 215 V HN 0.707 nan 8.190 nan 0.000 0.480 216 I N 1.463 122.054 120.570 0.035 0.000 3.427 216 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 216 I C 0.561 176.689 176.117 0.018 0.000 1.249 216 I CA 0.584 61.899 61.300 0.026 0.000 1.421 216 I CB 0.168 38.182 38.000 0.024 0.000 1.086 216 I HN 0.529 nan 8.210 nan 0.000 0.448 217 Q N 2.043 121.854 119.800 0.018 0.000 2.268 217 Q HA 0.399 4.739 4.340 -0.000 0.000 0.266 217 Q C -1.144 174.865 176.000 0.015 0.000 1.006 217 Q CA -0.450 55.360 55.803 0.013 0.000 0.824 217 Q CB 2.703 31.447 28.738 0.009 0.000 1.306 217 Q HN 0.263 nan 8.270 nan 0.000 0.424 218 E N 0.745 120.954 120.200 0.013 0.000 2.366 218 E HA 0.538 4.888 4.350 -0.000 0.000 0.266 218 E C -0.246 176.362 176.600 0.012 0.000 1.051 218 E CA -0.054 56.355 56.400 0.014 0.000 0.884 218 E CB 1.156 30.863 29.700 0.013 0.000 1.006 218 E HN 0.712 nan 8.360 nan 0.000 0.417 219 G N -0.272 108.535 108.800 0.013 0.000 2.660 219 G HA2 0.280 4.239 3.960 -0.000 0.000 0.290 219 G HA3 0.280 4.239 3.960 -0.000 0.000 0.290 219 G C -0.081 174.825 174.900 0.010 0.000 1.432 219 G CA -0.241 44.865 45.100 0.011 0.000 0.807 219 G HN 0.454 nan 8.290 nan 0.000 0.485 220 S N -1.651 114.054 115.700 0.008 0.000 2.589 220 S HA 0.191 4.661 4.470 -0.000 0.000 0.235 220 S C 0.452 175.055 174.600 0.005 0.000 1.051 220 S CA 0.482 58.687 58.200 0.007 0.000 0.978 220 S CB 0.634 63.838 63.200 0.007 0.000 0.929 220 S HN 0.348 nan 8.310 nan 0.000 0.523 221 D N 1.109 121.512 120.400 0.004 0.000 2.338 221 D HA 0.331 4.971 4.640 -0.000 0.000 0.208 221 D C 0.247 176.544 176.300 -0.004 0.000 0.997 221 D CA 0.582 54.583 54.000 0.001 0.000 0.880 221 D CB 1.404 42.205 40.800 0.002 0.000 0.980 221 D HN 0.336 nan 8.370 nan 0.000 0.509 222 V N 0.241 120.153 119.914 -0.003 0.000 3.077 222 V HA 0.320 4.439 4.120 -0.000 0.000 0.299 222 V C -1.506 174.587 176.094 -0.001 0.000 1.276 222 V CA -0.449 61.847 62.300 -0.008 0.000 0.993 222 V CB 2.292 34.105 31.823 -0.017 0.000 1.076 222 V HN -0.083 nan 8.190 nan 0.000 0.434 223 T N 7.299 121.854 114.554 0.001 0.000 2.795 223 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 223 T C -0.564 174.140 174.700 0.006 0.000 0.980 223 T CA -0.243 61.865 62.100 0.014 0.000 1.012 223 T CB 0.931 69.817 68.868 0.029 0.000 0.936 223 T HN 0.568 nan 8.240 nan 0.000 0.457 224 L N 3.091 124.318 121.223 0.007 0.000 2.341 224 L HA 0.761 5.101 4.340 -0.000 0.000 0.278 224 L C -0.736 176.142 176.870 0.013 0.000 1.005 224 L CA -1.126 53.710 54.840 -0.008 0.000 0.818 224 L CB 1.838 43.884 42.059 -0.022 0.000 1.259 224 L HN 0.307 nan 8.230 nan 0.000 0.418 225 V N 2.061 121.982 119.914 0.013 0.000 2.588 225 V HA 0.940 5.060 4.120 -0.000 0.000 0.304 225 V C -0.117 175.977 176.094 -0.001 0.000 1.042 225 V CA -0.253 62.090 62.300 0.072 0.000 0.877 225 V CB 1.673 33.588 31.823 0.153 0.000 0.996 225 V HN 0.982 nan 8.190 nan 0.000 0.425 226 A N 3.897 126.734 122.820 0.027 0.000 2.515 226 A HA 1.033 5.353 4.320 -0.000 0.000 0.299 226 A C -2.155 175.494 177.584 0.109 0.000 1.179 226 A CA -0.537 51.371 52.037 -0.215 0.000 0.656 226 A CB 1.579 20.411 19.000 -0.281 0.000 1.306 226 A HN 1.332 nan 8.150 nan 0.000 0.459 227 W N -2.629 118.698 121.300 0.045 0.000 3.025 227 W HA 0.677 5.337 4.660 -0.000 0.000 0.343 227 W C 0.480 176.997 176.519 -0.002 0.000 1.246 227 W CA -0.432 56.905 57.345 -0.014 0.000 1.178 227 W CB 0.075 29.508 29.460 -0.045 0.000 1.463 227 W HN 2.329 nan 8.180 nan 0.000 0.578 228 G N 0.590 109.468 108.800 0.130 0.000 2.566 228 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.280 228 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.280 228 G C 0.667 175.626 174.900 0.099 0.000 1.225 228 G CA 1.211 46.352 45.100 0.068 0.000 0.966 228 G HN 1.087 nan 8.290 nan 0.000 0.560 229 T N 0.380 115.072 114.554 0.230 0.000 2.833 229 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 229 T C 2.256 177.016 174.700 0.101 0.000 1.054 229 T CA 2.187 64.427 62.100 0.234 0.000 1.135 229 T CB -0.187 68.792 68.868 0.186 0.000 0.869 229 T HN 0.619 nan 8.240 nan 0.000 0.466 230 Q N 0.928 120.741 119.800 0.022 0.000 2.364 230 Q HA -0.043 4.297 4.340 -0.000 0.000 0.209 230 Q C 2.027 177.942 176.000 -0.143 0.000 0.977 230 Q CA 0.740 56.493 55.803 -0.083 0.000 0.885 230 Q CB -0.645 27.989 28.738 -0.174 0.000 0.941 230 Q HN 0.385 nan 8.270 nan 0.000 0.464 231 V N 0.415 120.208 119.914 -0.202 0.000 2.392 231 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 231 V C 1.953 177.863 176.094 -0.307 0.000 1.059 231 V CA 2.085 64.221 62.300 -0.274 0.000 1.051 231 V CB -0.755 30.867 31.823 -0.335 0.000 0.658 231 V HN 0.538 nan 8.190 nan 0.000 0.455 232 H N -0.694 118.368 119.070 -0.013 0.000 2.423 232 H HA -0.019 4.537 4.556 -0.000 0.000 0.297 232 H C 2.380 177.680 175.328 -0.047 0.000 1.075 232 H CA 1.554 57.589 56.048 -0.022 0.000 1.342 232 H CB -0.315 29.440 29.762 -0.012 0.000 1.395 232 H HN 0.343 nan 8.280 nan 0.000 0.530 233 V N 2.303 122.226 119.914 0.015 0.000 2.261 233 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 233 V C 2.751 178.803 176.094 -0.071 0.000 1.047 233 V CA 1.890 64.165 62.300 -0.042 0.000 1.015 233 V CB -0.659 31.126 31.823 -0.064 0.000 0.642 233 V HN 0.417 nan 8.190 nan 0.000 0.446 234 I N -1.467 119.055 120.570 -0.080 0.000 2.493 234 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 234 I C 2.581 178.666 176.117 -0.052 0.000 1.160 234 I CA 1.466 62.722 61.300 -0.073 0.000 1.445 234 I CB -0.619 37.333 38.000 -0.080 0.000 1.086 234 I HN 0.095 nan 8.210 nan 0.000 0.433 235 R N 0.997 121.471 120.500 -0.043 0.000 2.083 235 R HA -0.220 4.119 4.340 -0.000 0.000 0.237 235 R C 2.334 178.615 176.300 -0.031 0.000 1.137 235 R CA 2.159 58.247 56.100 -0.021 0.000 0.951 235 R CB -0.427 29.881 30.300 0.013 0.000 0.851 235 R HN 0.414 nan 8.270 nan 0.000 0.434 236 E N 0.526 120.697 120.200 -0.048 0.000 2.077 236 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 236 E C 1.866 178.395 176.600 -0.117 0.000 0.989 236 E CA 1.083 57.430 56.400 -0.090 0.000 0.800 236 E CB -0.090 29.538 29.700 -0.120 0.000 0.746 236 E HN 0.052 nan 8.360 nan 0.000 0.452 237 V N 0.895 120.748 119.914 -0.102 0.000 2.392 237 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 237 V C 2.375 178.465 176.094 -0.007 0.000 1.059 237 V CA 1.805 64.068 62.300 -0.061 0.000 1.051 237 V CB -1.035 30.768 31.823 -0.033 0.000 0.658 237 V HN 0.444 nan 8.190 nan 0.000 0.455 238 A N -0.674 122.136 122.820 -0.017 0.000 1.908 238 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 238 A C 2.569 180.151 177.584 -0.005 0.000 1.181 238 A CA 2.388 54.424 52.037 -0.002 0.000 0.627 238 A CB -0.819 18.177 19.000 -0.007 0.000 0.818 238 A HN 0.493 nan 8.150 nan 0.000 0.445 239 S N -0.863 114.818 115.700 -0.030 0.000 2.356 239 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 239 S C 2.116 176.685 174.600 -0.051 0.000 1.032 239 S CA 1.816 59.992 58.200 -0.039 0.000 1.005 239 S CB -0.439 62.728 63.200 -0.055 0.000 0.867 239 S HN 0.527 nan 8.310 nan 0.000 0.449 240 M N 1.075 120.617 119.600 -0.098 0.000 2.108 240 M HA -0.069 4.411 4.480 -0.000 0.000 0.261 240 M C 2.459 178.757 176.300 -0.004 0.000 1.066 240 M CA 1.675 56.876 55.300 -0.165 0.000 1.107 240 M CB -0.540 31.817 32.600 -0.404 0.000 1.356 240 M HN 0.462 nan 8.290 nan 0.000 0.406 241 A N 0.321 123.213 122.820 0.120 0.000 1.898 241 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 241 A C 2.148 179.794 177.584 0.102 0.000 1.181 241 A CA 1.958 54.116 52.037 0.201 0.000 0.620 241 A CB -0.635 18.450 19.000 0.142 0.000 0.819 241 A HN 0.470 nan 8.150 nan 0.000 0.442 242 K N -0.215 120.216 120.400 0.051 0.000 2.002 242 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 242 K C 2.113 178.730 176.600 0.029 0.000 1.048 242 K CA 1.758 58.064 56.287 0.031 0.000 0.930 242 K CB -0.230 32.279 32.500 0.014 0.000 0.714 242 K HN 0.580 nan 8.250 nan 0.000 0.438 243 E N 0.321 120.531 120.200 0.016 0.000 2.072 243 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 243 E C 1.572 178.189 176.600 0.028 0.000 0.985 243 E CA 1.366 57.772 56.400 0.010 0.000 0.801 243 E CB 0.204 29.896 29.700 -0.013 0.000 0.750 243 E HN 0.295 nan 8.360 nan 0.000 0.452 244 K N -0.485 119.945 120.400 0.049 0.000 2.284 244 K HA 0.097 4.417 4.320 -0.000 0.000 0.198 244 K C 1.751 178.422 176.600 0.118 0.000 1.048 244 K CA 0.459 56.797 56.287 0.086 0.000 0.987 244 K CB 0.467 33.029 32.500 0.105 0.000 0.800 244 K HN 0.154 nan 8.250 nan 0.000 0.486 245 L N -0.762 120.534 121.223 0.121 0.000 2.920 245 L HA 0.282 4.622 4.340 -0.000 0.000 0.257 245 L C 0.752 177.656 176.870 0.057 0.000 1.150 245 L CA -0.033 54.865 54.840 0.096 0.000 0.959 245 L CB 0.769 42.891 42.059 0.105 0.000 1.321 245 L HN 0.315 nan 8.230 nan 0.000 0.555 246 G N 1.612 110.442 108.800 0.050 0.000 2.225 246 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.267 246 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.267 246 G C 0.080 174.997 174.900 0.028 0.000 1.024 246 G CA 0.316 45.436 45.100 0.033 0.000 0.784 246 G HN 0.147 nan 8.290 nan 0.000 0.507 247 V N 0.422 120.357 119.914 0.035 0.000 2.439 247 V HA 0.642 4.762 4.120 -0.000 0.000 0.282 247 V C 0.762 176.869 176.094 0.022 0.000 1.039 247 V CA 0.168 62.483 62.300 0.026 0.000 0.913 247 V CB 1.839 33.677 31.823 0.025 0.000 0.983 247 V HN 0.538 nan 8.190 nan 0.000 0.460 248 S N 4.990 120.699 115.700 0.014 0.000 2.410 248 S HA 0.324 4.794 4.470 -0.000 0.000 0.304 248 S C -0.340 174.265 174.600 0.009 0.000 1.095 248 S CA -0.552 57.655 58.200 0.012 0.000 1.089 248 S CB -0.147 63.059 63.200 0.010 0.000 0.968 248 S HN 0.798 nan 8.310 nan 0.000 0.480 249 C N 4.433 123.738 119.300 0.009 0.000 2.341 249 C HA 0.509 4.969 4.460 -0.000 0.000 0.338 249 C C 0.405 175.400 174.990 0.008 0.000 1.257 249 C CA -0.825 58.197 59.018 0.007 0.000 1.883 249 C CB 0.346 28.089 27.740 0.005 0.000 2.334 249 C HN 0.918 nan 8.230 nan 0.000 0.524 250 E N 1.703 121.909 120.200 0.010 0.000 2.130 250 E HA 0.463 4.813 4.350 -0.000 0.000 0.284 250 E C -1.098 175.513 176.600 0.018 0.000 1.018 250 E CA -0.156 56.253 56.400 0.016 0.000 0.817 250 E CB 0.666 30.379 29.700 0.021 0.000 1.078 250 E HN 0.545 nan 8.360 nan 0.000 0.396 251 V N 6.944 126.868 119.914 0.017 0.000 2.370 251 V HA 0.384 4.504 4.120 -0.000 0.000 0.283 251 V C -0.014 176.097 176.094 0.028 0.000 1.023 251 V CA -0.523 61.785 62.300 0.013 0.000 0.857 251 V CB 1.013 32.837 31.823 0.001 0.000 0.985 251 V HN 0.657 nan 8.190 nan 0.000 0.443 252 I N 3.672 124.268 120.570 0.043 0.000 2.466 252 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 252 I C -0.859 175.313 176.117 0.092 0.000 1.026 252 I CA -0.561 60.784 61.300 0.074 0.000 1.078 252 I CB 2.196 40.257 38.000 0.101 0.000 1.249 252 I HN 0.489 nan 8.210 nan 0.000 0.429 253 D N 5.435 125.891 120.400 0.094 0.000 2.317 253 D HA 0.159 4.799 4.640 -0.000 0.000 0.234 253 D C 0.450 176.854 176.300 0.174 0.000 1.112 253 D CA -0.360 53.712 54.000 0.120 0.000 0.840 253 D CB 1.693 42.537 40.800 0.073 0.000 1.078 253 D HN 0.413 nan 8.370 nan 0.000 0.486 254 L N 5.488 126.874 121.223 0.271 0.000 2.093 254 L HA -0.024 4.315 4.340 -0.000 0.000 0.208 254 L C 1.806 178.754 176.870 0.129 0.000 1.085 254 L CA 1.495 56.481 54.840 0.243 0.000 0.755 254 L CB -0.142 42.104 42.059 0.313 0.000 0.904 254 L HN 0.644 nan 8.230 nan 0.000 0.435 255 R N -2.636 117.921 120.500 0.095 0.000 1.242 255 R HA -0.204 4.136 4.340 -0.000 0.000 0.031 255 R C 0.301 176.551 176.300 -0.083 0.000 0.958 255 R CA 1.879 57.987 56.100 0.014 0.000 1.982 255 R CB -2.480 27.849 30.300 0.048 0.000 0.179 255 R HN 0.408 nan 8.270 nan 0.000 0.729 256 T N 1.782 116.298 114.554 -0.062 0.000 2.758 256 T HA 0.393 4.743 4.350 -0.000 0.000 0.285 256 T C 1.279 175.861 174.700 -0.196 0.000 0.981 256 T CA -0.573 61.457 62.100 -0.117 0.000 0.965 256 T CB 1.522 70.371 68.868 -0.033 0.000 0.927 256 T HN 0.117 nan 8.240 nan 0.000 0.448 257 I N 3.112 123.434 120.570 -0.414 0.000 2.193 257 I HA 0.119 4.289 4.170 -0.000 0.000 0.240 257 I C 1.048 176.847 176.117 -0.531 0.000 1.084 257 I CA 1.374 62.215 61.300 -0.766 0.000 1.365 257 I CB -0.473 36.977 38.000 -0.917 0.000 1.064 257 I HN 0.618 nan 8.210 nan 0.000 0.410 258 I N -2.573 117.843 120.570 -0.257 0.000 2.769 258 I HA 0.467 4.637 4.170 -0.000 0.000 0.298 258 I C -2.992 173.121 176.117 -0.006 0.000 1.128 258 I CA -2.300 58.992 61.300 -0.014 0.000 1.031 258 I CB 2.130 40.145 38.000 0.025 0.000 1.235 258 I HN -0.260 nan 8.210 nan 0.000 0.423 259 P HA 0.079 nan 4.420 nan 0.000 0.271 259 P C -0.936 176.462 177.300 0.162 0.000 1.220 259 P CA 0.044 63.208 63.100 0.106 0.000 0.768 259 P CB 0.204 31.925 31.700 0.034 0.000 0.848 260 W N 2.566 123.886 121.300 0.034 0.000 2.359 260 W HA 0.366 5.026 4.660 -0.000 0.000 0.344 260 W C -0.315 176.238 176.519 0.056 0.000 1.170 260 W CA -0.843 56.530 57.345 0.047 0.000 1.296 260 W CB -0.014 29.537 29.460 0.151 0.000 1.197 260 W HN 0.257 nan 8.180 nan 0.000 0.618 261 D N 1.889 122.413 120.400 0.207 0.000 2.551 261 D HA 0.122 4.762 4.640 -0.000 0.000 0.223 261 D C 1.238 177.475 176.300 -0.105 0.000 1.144 261 D CA -0.076 53.936 54.000 0.019 0.000 1.025 261 D CB 0.423 41.285 40.800 0.103 0.000 1.085 261 D HN 0.159 nan 8.370 nan 0.000 0.506 262 V N 2.635 122.192 119.914 -0.595 0.000 2.407 262 V HA -0.227 3.892 4.120 -0.000 0.000 0.248 262 V C 1.767 177.717 176.094 -0.240 0.000 1.055 262 V CA 1.540 63.374 62.300 -0.778 0.000 1.049 262 V CB -0.239 31.060 31.823 -0.873 0.000 0.662 262 V HN 0.403 nan 8.190 nan 0.000 0.455 263 D N -0.188 120.113 120.400 -0.165 0.000 2.117 263 D HA -0.114 4.525 4.640 -0.000 0.000 0.198 263 D C 2.328 178.623 176.300 -0.009 0.000 0.982 263 D CA 1.731 55.688 54.000 -0.072 0.000 0.828 263 D CB -0.394 40.370 40.800 -0.060 0.000 0.967 263 D HN 0.370 nan 8.370 nan 0.000 0.464 264 T N 1.179 115.743 114.554 0.017 0.000 2.821 264 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 264 T C 1.894 176.646 174.700 0.087 0.000 1.046 264 T CA 0.435 62.568 62.100 0.056 0.000 1.139 264 T CB 0.061 68.973 68.868 0.073 0.000 0.871 264 T HN 0.060 nan 8.240 nan 0.000 0.454 265 I N 1.127 121.778 120.570 0.134 0.000 2.202 265 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 265 I C 2.720 178.913 176.117 0.127 0.000 1.091 265 I CA 0.661 62.069 61.300 0.179 0.000 1.368 265 I CB -1.743 36.465 38.000 0.347 0.000 1.058 265 I HN 0.319 nan 8.210 nan 0.000 0.410 266 C N 0.925 120.283 119.300 0.096 0.000 2.425 266 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 266 C C 2.904 177.923 174.990 0.047 0.000 1.280 266 C CA 0.885 59.943 59.018 0.066 0.000 1.744 266 C CB -0.934 26.827 27.740 0.035 0.000 1.989 266 C HN 0.513 nan 8.230 nan 0.000 0.491 267 K N 0.835 121.258 120.400 0.039 0.000 2.097 267 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 267 K C 2.251 178.872 176.600 0.035 0.000 1.049 267 K CA 1.769 58.074 56.287 0.030 0.000 0.933 267 K CB -0.301 32.214 32.500 0.025 0.000 0.717 267 K HN 0.416 nan 8.250 nan 0.000 0.442 268 S N -0.067 115.661 115.700 0.046 0.000 2.357 268 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 268 S C 1.882 176.504 174.600 0.036 0.000 1.031 268 S CA 1.188 59.413 58.200 0.043 0.000 0.982 268 S CB -0.155 63.078 63.200 0.055 0.000 0.853 268 S HN 0.227 nan 8.310 nan 0.000 0.458 269 V N 2.138 122.079 119.914 0.044 0.000 2.490 269 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 269 V C 2.226 178.333 176.094 0.021 0.000 1.061 269 V CA 1.655 63.974 62.300 0.033 0.000 1.064 269 V CB -0.711 31.138 31.823 0.044 0.000 0.670 269 V HN 0.506 nan 8.190 nan 0.000 0.461 270 I N 0.073 120.659 120.570 0.025 0.000 2.286 270 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 270 I C 2.556 178.681 176.117 0.012 0.000 1.115 270 I CA 1.840 63.151 61.300 0.018 0.000 1.392 270 I CB -0.363 37.650 38.000 0.021 0.000 1.065 270 I HN 0.295 nan 8.210 nan 0.000 0.418 271 K N 0.680 121.089 120.400 0.014 0.000 2.031 271 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 271 K C 2.162 178.766 176.600 0.007 0.000 1.049 271 K CA 2.020 58.314 56.287 0.011 0.000 0.939 271 K CB -0.063 32.445 32.500 0.014 0.000 0.717 271 K HN 0.407 nan 8.250 nan 0.000 0.438 272 T N -3.608 110.951 114.554 0.007 0.000 3.009 272 T HA 0.153 4.503 4.350 -0.000 0.000 0.258 272 T C 1.540 176.235 174.700 -0.007 0.000 1.063 272 T CA 0.800 62.901 62.100 0.002 0.000 1.139 272 T CB -0.052 68.818 68.868 0.004 0.000 0.890 272 T HN 0.425 nan 8.240 nan 0.000 0.471 273 G N 1.801 110.595 108.800 -0.010 0.000 2.189 273 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 273 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 273 G C 0.132 175.009 174.900 -0.038 0.000 0.975 273 G CA 0.299 45.384 45.100 -0.025 0.000 0.644 273 G HN 0.788 nan 8.290 nan 0.000 0.537 274 R N -1.253 119.229 120.500 -0.030 0.000 2.651 274 R HA 0.739 5.079 4.340 -0.000 0.000 0.278 274 R C -1.474 174.807 176.300 -0.031 0.000 1.010 274 R CA -0.930 55.144 56.100 -0.044 0.000 0.896 274 R CB 2.120 32.393 30.300 -0.045 0.000 1.211 274 R HN 0.319 nan 8.270 nan 0.000 0.456 275 L N 2.751 123.950 121.223 -0.041 0.000 2.464 275 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 275 L C -1.912 174.931 176.870 -0.045 0.000 0.965 275 L CA -0.608 54.217 54.840 -0.025 0.000 0.833 275 L CB 2.151 44.208 42.059 -0.004 0.000 1.296 275 L HN 0.685 nan 8.230 nan 0.000 0.405 276 L N 5.634 126.832 121.223 -0.042 0.000 2.381 276 L HA 0.715 5.055 4.340 -0.000 0.000 0.274 276 L C -1.436 175.395 176.870 -0.066 0.000 0.988 276 L CA -0.324 54.477 54.840 -0.065 0.000 0.824 276 L CB 1.522 43.538 42.059 -0.072 0.000 1.263 276 L HN 0.681 nan 8.230 nan 0.000 0.410 277 I N 3.552 124.067 120.570 -0.092 0.000 2.530 277 I HA 0.522 4.692 4.170 -0.000 0.000 0.297 277 I C -0.281 175.709 176.117 -0.212 0.000 1.011 277 I CA -0.347 60.891 61.300 -0.103 0.000 1.107 277 I CB 2.106 40.077 38.000 -0.047 0.000 1.285 277 I HN 0.500 nan 8.210 nan 0.000 0.436 278 S N 4.842 120.367 115.700 -0.292 0.000 2.547 278 S HA 0.640 5.110 4.470 -0.000 0.000 0.281 278 S C -1.208 173.098 174.600 -0.490 0.000 1.118 278 S CA -0.483 57.495 58.200 -0.370 0.000 0.947 278 S CB 0.758 63.799 63.200 -0.266 0.000 1.053 278 S HN 0.822 nan 8.310 nan 0.000 0.482 279 H N 1.387 120.236 119.070 -0.369 0.000 3.064 279 H HA 0.435 4.991 4.556 -0.000 0.000 0.352 279 H C -0.159 175.054 175.328 -0.191 0.000 1.260 279 H CA -0.732 55.078 56.048 -0.397 0.000 1.160 279 H CB 0.838 30.385 29.762 -0.358 0.000 1.879 279 H HN 0.537 nan 8.280 nan 0.000 0.544 280 E N 1.161 121.398 120.200 0.062 0.000 2.150 280 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 280 E C 0.961 177.685 176.600 0.206 0.000 0.985 280 E CA 0.881 57.325 56.400 0.073 0.000 0.814 280 E CB 0.147 29.818 29.700 -0.048 0.000 0.752 280 E HN 0.584 nan 8.360 nan 0.000 0.466 281 A N 2.412 125.375 122.820 0.238 0.000 2.466 281 A HA 0.121 4.441 4.320 -0.000 0.000 0.238 281 A C -2.256 175.509 177.584 0.301 0.000 1.074 281 A CA -1.040 51.117 52.037 0.200 0.000 0.774 281 A CB -0.194 18.790 19.000 -0.027 0.000 1.015 281 A HN -0.118 nan 8.150 nan 0.000 0.498 282 P HA -0.004 nan 4.420 nan 0.000 0.266 282 P C 1.022 178.429 177.300 0.178 0.000 1.193 282 P CA -0.244 62.961 63.100 0.176 0.000 0.770 282 P CB 0.399 32.186 31.700 0.146 0.000 0.836 283 L N 3.088 124.360 121.223 0.083 0.000 1.989 283 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 283 L C 0.657 177.570 176.870 0.072 0.000 1.071 283 L CA 2.171 57.040 54.840 0.047 0.000 0.749 283 L CB -1.287 40.766 42.059 -0.009 0.000 0.890 283 L HN 0.268 nan 8.230 nan 0.000 0.431 284 T N 0.525 115.106 114.554 0.046 0.000 2.834 284 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 284 T C 0.914 175.615 174.700 0.000 0.000 0.966 284 T CA 0.473 62.585 62.100 0.020 0.000 1.141 284 T CB 0.388 69.265 68.868 0.015 0.000 0.905 284 T HN 0.712 nan 8.240 nan 0.000 0.535 285 G N 3.067 111.861 108.800 -0.010 0.000 2.189 285 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.267 285 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.267 285 G C 0.579 175.459 174.900 -0.032 0.000 0.975 285 G CA -0.068 45.006 45.100 -0.043 0.000 0.644 285 G HN 1.125 nan 8.290 nan 0.000 0.537 286 G N -1.129 107.701 108.800 0.050 0.000 2.636 286 G HA2 0.426 4.386 3.960 -0.000 0.000 0.246 286 G HA3 0.426 4.386 3.960 -0.000 0.000 0.246 286 G C 0.634 175.647 174.900 0.189 0.000 1.216 286 G CA 0.206 45.378 45.100 0.120 0.000 0.854 286 G HN 0.451 nan 8.290 nan 0.000 0.572 287 F N 1.677 121.632 119.950 0.007 0.000 2.365 287 F HA 0.055 4.582 4.527 -0.000 0.000 0.300 287 F C 2.588 178.482 175.800 0.156 0.000 1.090 287 F CA 1.079 59.092 58.000 0.021 0.000 1.408 287 F CB -0.043 38.873 39.000 -0.140 0.000 1.060 287 F HN 0.411 nan 8.300 nan 0.000 0.534 288 A N -0.816 122.269 122.820 0.441 0.000 1.978 288 A HA -0.195 4.124 4.320 -0.000 0.000 0.220 288 A C 2.420 179.947 177.584 -0.094 0.000 1.170 288 A CA 2.025 54.156 52.037 0.156 0.000 0.636 288 A CB -1.097 17.928 19.000 0.042 0.000 0.810 288 A HN 0.372 nan 8.150 nan 0.000 0.448 289 S N -0.700 114.954 115.700 -0.076 0.000 2.382 289 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 289 S C 1.973 176.452 174.600 -0.202 0.000 1.027 289 S CA 1.524 59.658 58.200 -0.110 0.000 0.991 289 S CB -0.216 62.948 63.200 -0.059 0.000 0.823 289 S HN 0.723 nan 8.310 nan 0.000 0.469 290 E N 1.587 121.547 120.200 -0.401 0.000 2.072 290 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 290 E C 1.770 178.079 176.600 -0.485 0.000 0.985 290 E CA 1.051 57.163 56.400 -0.479 0.000 0.801 290 E CB -0.384 28.821 29.700 -0.826 0.000 0.750 290 E HN 0.538 nan 8.360 nan 0.000 0.452 291 I N -0.050 120.054 120.570 -0.776 0.000 2.179 291 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 291 I C 2.547 178.588 176.117 -0.127 0.000 1.088 291 I CA 1.271 62.225 61.300 -0.577 0.000 1.357 291 I CB -0.527 37.129 38.000 -0.573 0.000 1.051 291 I HN 0.133 nan 8.210 nan 0.000 0.409 292 S N 0.387 116.013 115.700 -0.124 0.000 2.353 292 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 292 S C 2.285 176.889 174.600 0.006 0.000 1.035 292 S CA 2.172 60.348 58.200 -0.040 0.000 1.025 292 S CB -0.272 62.895 63.200 -0.055 0.000 0.902 292 S HN 0.409 nan 8.310 nan 0.000 0.440 293 S N 0.686 116.380 115.700 -0.010 0.000 2.365 293 S HA -0.120 4.349 4.470 -0.000 0.000 0.225 293 S C 2.049 176.695 174.600 0.077 0.000 1.039 293 S CA 1.952 60.168 58.200 0.027 0.000 1.033 293 S CB -1.070 62.137 63.200 0.011 0.000 0.887 293 S HN 0.710 nan 8.310 nan 0.000 0.447 294 T N 1.930 116.562 114.554 0.130 0.000 2.737 294 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 294 T C 1.953 176.758 174.700 0.176 0.000 1.038 294 T CA 1.176 63.396 62.100 0.200 0.000 1.144 294 T CB -0.423 68.701 68.868 0.427 0.000 0.866 294 T HN 0.177 nan 8.240 nan 0.000 0.434 295 V N 1.889 121.919 119.914 0.194 0.000 2.343 295 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 295 V C 2.753 178.920 176.094 0.122 0.000 1.051 295 V CA 1.639 64.030 62.300 0.152 0.000 1.036 295 V CB -0.648 31.259 31.823 0.140 0.000 0.654 295 V HN 0.477 nan 8.190 nan 0.000 0.451 296 Q N 0.194 120.064 119.800 0.117 0.000 2.096 296 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 296 Q C 2.181 178.293 176.000 0.187 0.000 0.982 296 Q CA 2.221 58.120 55.803 0.159 0.000 0.850 296 Q CB -0.075 28.744 28.738 0.135 0.000 0.901 296 Q HN 0.753 nan 8.270 nan 0.000 0.422 297 E N -0.223 120.043 120.200 0.110 0.000 2.077 297 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 297 E C 1.934 178.580 176.600 0.076 0.000 0.989 297 E CA 1.171 57.607 56.400 0.059 0.000 0.800 297 E CB 0.154 29.877 29.700 0.038 0.000 0.746 297 E HN 0.301 nan 8.360 nan 0.000 0.452 298 E N -0.711 119.540 120.200 0.086 0.000 2.250 298 E HA -0.000 4.349 4.350 -0.000 0.000 0.192 298 E C 1.219 177.873 176.600 0.090 0.000 0.986 298 E CA 0.485 56.926 56.400 0.069 0.000 0.849 298 E CB 0.348 30.076 29.700 0.047 0.000 0.797 298 E HN 0.244 nan 8.360 nan 0.000 0.482 299 C N 0.779 120.149 119.300 0.116 0.000 2.994 299 C HA 0.273 4.733 4.460 -0.000 0.000 0.284 299 C C 1.813 176.874 174.990 0.119 0.000 1.404 299 C CA -1.121 57.956 59.018 0.098 0.000 1.775 299 C CB -1.678 26.103 27.740 0.067 0.000 2.458 299 C HN 0.256 nan 8.230 nan 0.000 0.593 300 F N 2.137 122.092 119.950 0.008 0.000 2.063 300 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 300 F C 1.876 177.677 175.800 0.002 0.000 1.105 300 F CA 1.886 59.888 58.000 0.003 0.000 1.215 300 F CB -0.205 38.798 39.000 0.005 0.000 0.972 300 F HN 0.177 nan 8.300 nan 0.000 0.483 301 L N -0.217 121.048 121.223 0.069 0.000 2.551 301 L HA -0.134 4.206 4.340 -0.000 0.000 0.228 301 L C 1.108 177.930 176.870 -0.081 0.000 1.153 301 L CA 1.048 55.862 54.840 -0.042 0.000 0.851 301 L CB -0.697 41.404 42.059 0.070 0.000 0.959 301 L HN 0.274 nan 8.230 nan 0.000 0.451 302 N N -0.947 117.715 118.700 -0.064 0.000 2.282 302 N HA 0.135 4.875 4.740 -0.000 0.000 0.185 302 N C 0.117 175.579 175.510 -0.079 0.000 1.099 302 N CA -0.136 52.884 53.050 -0.050 0.000 0.878 302 N CB 0.407 38.887 38.487 -0.013 0.000 0.993 302 N HN 0.150 nan 8.380 nan 0.000 0.481 303 L N 1.711 122.853 121.223 -0.134 0.000 2.433 303 L HA 0.081 4.421 4.340 -0.000 0.000 0.275 303 L C 1.043 177.824 176.870 -0.148 0.000 1.128 303 L CA 0.028 54.782 54.840 -0.143 0.000 0.875 303 L CB 0.747 42.695 42.059 -0.185 0.000 1.171 303 L HN 0.199 nan 8.230 nan 0.000 0.463 304 E N 2.709 122.847 120.200 -0.104 0.000 2.318 304 E HA 0.176 4.526 4.350 -0.000 0.000 0.193 304 E C 0.227 176.779 176.600 -0.080 0.000 0.998 304 E CA 0.227 56.587 56.400 -0.068 0.000 0.859 304 E CB 0.813 30.493 29.700 -0.034 0.000 0.812 304 E HN 0.683 nan 8.360 nan 0.000 0.492 305 A N 1.405 124.114 122.820 -0.185 0.000 2.606 305 A HA 0.548 4.868 4.320 -0.000 0.000 0.293 305 A C -2.783 174.543 177.584 -0.429 0.000 1.082 305 A CA -1.398 50.396 52.037 -0.405 0.000 0.685 305 A CB 1.083 19.921 19.000 -0.269 0.000 1.284 305 A HN -0.197 nan 8.150 nan 0.000 0.408 306 P HA 0.267 nan 4.420 nan 0.000 0.266 306 P C -0.424 176.739 177.300 -0.229 0.000 1.195 306 P CA 0.221 63.106 63.100 -0.357 0.000 0.768 306 P CB 0.152 31.636 31.700 -0.361 0.000 0.838 307 I N 1.519 122.005 120.570 -0.141 0.000 2.668 307 I HA -0.035 4.135 4.170 -0.000 0.000 0.285 307 I C 0.895 176.953 176.117 -0.099 0.000 1.168 307 I CA 0.759 62.000 61.300 -0.098 0.000 1.424 307 I CB 0.046 38.012 38.000 -0.057 0.000 1.377 307 I HN 0.275 nan 8.210 nan 0.000 0.560 308 S N 6.747 122.388 115.700 -0.097 0.000 2.541 308 S HA 0.523 4.993 4.470 -0.000 0.000 0.283 308 S C -0.189 174.347 174.600 -0.107 0.000 1.196 308 S CA -0.744 57.398 58.200 -0.097 0.000 1.062 308 S CB 1.041 64.184 63.200 -0.095 0.000 1.009 308 S HN 0.465 nan 8.310 nan 0.000 0.502 309 R N 1.672 122.099 120.500 -0.121 0.000 2.439 309 R HA 0.515 4.855 4.340 -0.000 0.000 0.310 309 R C -1.603 174.579 176.300 -0.197 0.000 0.955 309 R CA -0.524 55.474 56.100 -0.170 0.000 0.853 309 R CB 1.679 31.882 30.300 -0.162 0.000 1.171 309 R HN 0.341 nan 8.270 nan 0.000 0.449 310 V N 3.947 123.714 119.914 -0.246 0.000 2.304 310 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 310 V C -0.254 175.637 176.094 -0.339 0.000 1.018 310 V CA -0.530 61.626 62.300 -0.240 0.000 0.814 310 V CB 0.959 32.672 31.823 -0.183 0.000 1.021 310 V HN 0.880 nan 8.190 nan 0.000 0.440 311 C N 2.469 121.548 119.300 -0.368 0.000 2.973 311 C HA 0.848 5.308 4.460 -0.000 0.000 0.329 311 C C 1.222 175.940 174.990 -0.454 0.000 1.327 311 C CA -0.928 57.846 59.018 -0.407 0.000 1.632 311 C CB 1.683 29.172 27.740 -0.417 0.000 2.098 311 C HN 0.917 nan 8.230 nan 0.000 0.469 312 G N -0.086 108.500 108.800 -0.358 0.000 2.562 312 G HA2 0.319 4.279 3.960 -0.000 0.000 0.233 312 G HA3 0.319 4.279 3.960 -0.000 0.000 0.233 312 G C -0.799 173.739 174.900 -0.603 0.000 1.266 312 G CA 0.270 44.954 45.100 -0.693 0.000 0.852 312 G HN 0.537 nan 8.290 nan 0.000 0.581 313 Y N -0.633 119.278 120.300 -0.649 0.000 2.296 313 Y HA 0.111 4.661 4.550 -0.000 0.000 0.343 313 Y C 1.143 177.075 175.900 0.053 0.000 1.292 313 Y CA -0.486 57.493 58.100 -0.203 0.000 1.490 313 Y CB 0.606 38.976 38.460 -0.151 0.000 1.359 313 Y HN 0.345 nan 8.280 nan 0.000 0.599 314 D N 1.257 121.798 120.400 0.236 0.000 2.713 314 D HA 0.113 4.753 4.640 -0.000 0.000 0.229 314 D C -0.121 176.272 176.300 0.154 0.000 1.136 314 D CA 0.182 54.278 54.000 0.160 0.000 1.010 314 D CB -0.415 40.440 40.800 0.091 0.000 1.084 314 D HN 0.616 nan 8.370 nan 0.000 0.495 315 T N -2.535 112.150 114.554 0.218 0.000 2.841 315 T HA 0.628 4.978 4.350 -0.000 0.000 0.296 315 T C -2.853 171.891 174.700 0.074 0.000 1.166 315 T CA -1.939 60.243 62.100 0.137 0.000 1.007 315 T CB 1.870 70.829 68.868 0.152 0.000 1.253 315 T HN -0.241 nan 8.240 nan 0.000 0.511 316 P HA 0.345 nan 4.420 nan 0.000 0.272 316 P C -1.124 176.056 177.300 -0.200 0.000 1.240 316 P CA -0.577 62.484 63.100 -0.065 0.000 0.791 316 P CB 0.161 31.820 31.700 -0.069 0.000 0.978 317 F N 3.304 123.045 119.950 -0.348 0.000 2.438 317 F HA 0.294 4.821 4.527 -0.000 0.000 0.360 317 F C -2.036 173.576 175.800 -0.313 0.000 1.118 317 F CA -2.386 55.297 58.000 -0.529 0.000 1.164 317 F CB 0.316 39.057 39.000 -0.432 0.000 1.131 317 F HN 0.161 nan 8.300 nan 0.000 0.527 318 P HA 0.079 nan 4.420 nan 0.000 0.281 318 P C 0.121 177.523 177.300 0.170 0.000 1.249 318 P CA -0.082 63.035 63.100 0.028 0.000 0.810 318 P CB 1.239 33.047 31.700 0.180 0.000 1.008 319 H N 1.551 120.663 119.070 0.069 0.000 2.290 319 H HA -0.067 4.489 4.556 -0.000 0.000 0.306 319 H C 1.402 176.722 175.328 -0.014 0.000 1.049 319 H CA 1.065 57.148 56.048 0.058 0.000 1.288 319 H CB -0.120 29.657 29.762 0.025 0.000 1.406 319 H HN 0.173 nan 8.280 nan 0.000 0.515 320 I N 0.826 121.098 120.570 -0.497 0.000 2.614 320 I HA -0.196 3.974 4.170 -0.000 0.000 0.258 320 I C 1.036 176.919 176.117 -0.390 0.000 1.189 320 I CA 0.944 61.854 61.300 -0.650 0.000 1.462 320 I CB -0.360 37.222 38.000 -0.697 0.000 1.092 320 I HN 0.222 nan 8.210 nan 0.000 0.442 321 F N -0.119 119.877 119.950 0.077 0.000 2.732 321 F HA 0.154 4.681 4.527 -0.000 0.000 0.303 321 F C 2.127 178.043 175.800 0.194 0.000 1.110 321 F CA 0.108 58.240 58.000 0.220 0.000 1.355 321 F CB -0.990 38.112 39.000 0.171 0.000 1.081 321 F HN 0.139 nan 8.300 nan 0.000 0.565 322 E N 1.846 122.155 120.200 0.182 0.000 2.086 322 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 322 E C -0.667 176.005 176.600 0.120 0.000 1.012 322 E CA 1.741 58.224 56.400 0.138 0.000 0.812 322 E CB -0.867 28.964 29.700 0.218 0.000 0.743 322 E HN 0.185 nan 8.360 nan 0.000 0.453 323 P HA -0.146 nan 4.420 nan 0.000 0.218 323 P C 0.452 177.585 177.300 -0.278 0.000 1.146 323 P CA 1.239 64.217 63.100 -0.204 0.000 0.813 323 P CB -0.081 31.356 31.700 -0.439 0.000 0.778 324 F N -3.952 116.093 119.950 0.159 0.000 2.743 324 F HA 0.082 4.608 4.527 -0.000 0.000 0.297 324 F C 2.180 178.100 175.800 0.199 0.000 1.131 324 F CA 0.288 58.387 58.000 0.164 0.000 1.426 324 F CB -0.811 38.290 39.000 0.168 0.000 1.116 324 F HN -0.089 nan 8.300 nan 0.000 0.583 325 Y N 1.579 121.980 120.300 0.168 0.000 2.301 325 Y HA 0.180 4.730 4.550 -0.000 0.000 0.295 325 Y C 1.133 176.912 175.900 -0.202 0.000 1.119 325 Y CA -0.241 57.866 58.100 0.011 0.000 1.162 325 Y CB -0.071 38.235 38.460 -0.257 0.000 1.046 325 Y HN -0.060 nan 8.280 nan 0.000 0.538 326 I N 1.683 122.216 120.570 -0.062 0.000 2.696 326 I HA 0.229 4.399 4.170 -0.000 0.000 0.284 326 I C -2.168 173.819 176.117 -0.217 0.000 1.129 326 I CA -2.101 59.144 61.300 -0.091 0.000 1.410 326 I CB 0.538 38.585 38.000 0.078 0.000 1.399 326 I HN 0.055 nan 8.210 nan 0.000 0.579 327 P HA 0.095 nan 4.420 nan 0.000 0.237 327 P C -0.972 176.254 177.300 -0.124 0.000 1.788 327 P CA -0.159 62.803 63.100 -0.231 0.000 1.061 327 P CB -0.457 31.084 31.700 -0.265 0.000 1.967 328 D N 1.234 121.594 120.400 -0.067 0.000 2.414 328 D HA -0.017 4.623 4.640 -0.000 0.000 0.259 328 D C 1.502 177.769 176.300 -0.054 0.000 1.269 328 D CA -0.542 53.438 54.000 -0.034 0.000 1.028 328 D CB 0.728 41.547 40.800 0.031 0.000 1.093 328 D HN 0.136 nan 8.370 nan 0.000 0.545 329 K N -0.985 119.333 120.400 -0.138 0.000 2.211 329 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 329 K C 1.792 178.248 176.600 -0.240 0.000 1.050 329 K CA 0.795 56.929 56.287 -0.255 0.000 0.945 329 K CB -0.439 31.800 32.500 -0.434 0.000 0.732 329 K HN 0.534 nan 8.250 nan 0.000 0.451 330 W N 2.029 123.347 121.300 0.029 0.000 2.418 330 W HA 0.093 4.753 4.660 -0.000 0.000 0.292 330 W C 2.154 178.726 176.519 0.089 0.000 1.213 330 W CA 0.371 57.762 57.345 0.077 0.000 1.283 330 W CB 0.116 29.602 29.460 0.043 0.000 1.119 330 W HN -0.042 nan 8.180 nan 0.000 0.542 331 K N -0.475 120.060 120.400 0.225 0.000 2.057 331 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 331 K C 1.912 178.540 176.600 0.046 0.000 1.049 331 K CA 1.687 58.036 56.287 0.104 0.000 0.931 331 K CB -0.726 31.783 32.500 0.015 0.000 0.714 331 K HN 0.153 nan 8.250 nan 0.000 0.440 332 C N -0.062 119.247 119.300 0.014 0.000 2.446 332 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 332 C C 2.530 177.531 174.990 0.018 0.000 1.275 332 C CA 0.302 59.307 59.018 -0.022 0.000 1.727 332 C CB -0.787 26.921 27.740 -0.055 0.000 2.010 332 C HN 0.474 nan 8.230 nan 0.000 0.486 333 Y N 2.144 122.419 120.300 -0.042 0.000 2.145 333 Y HA -0.194 4.355 4.550 -0.000 0.000 0.286 333 Y C 2.112 178.033 175.900 0.036 0.000 1.145 333 Y CA 2.285 60.375 58.100 -0.017 0.000 1.148 333 Y CB -0.646 37.797 38.460 -0.028 0.000 0.981 333 Y HN 0.351 nan 8.280 nan 0.000 0.507 334 D N -0.225 120.192 120.400 0.029 0.000 2.144 334 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 334 D C 2.205 178.435 176.300 -0.117 0.000 0.984 334 D CA 1.454 55.419 54.000 -0.059 0.000 0.834 334 D CB -0.337 40.515 40.800 0.088 0.000 0.955 334 D HN 0.446 nan 8.370 nan 0.000 0.465 335 A N 0.039 122.813 122.820 -0.077 0.000 1.902 335 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 335 A C 2.109 179.628 177.584 -0.109 0.000 1.181 335 A CA 1.287 53.278 52.037 -0.077 0.000 0.623 335 A CB -0.903 18.055 19.000 -0.069 0.000 0.818 335 A HN 0.374 nan 8.150 nan 0.000 0.443 336 L N 0.053 121.188 121.223 -0.147 0.000 2.042 336 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 336 L C 2.425 179.179 176.870 -0.194 0.000 1.076 336 L CA 2.425 57.172 54.840 -0.156 0.000 0.749 336 L CB -0.745 41.226 42.059 -0.147 0.000 0.893 336 L HN 0.493 nan 8.230 nan 0.000 0.432 337 R N -0.368 119.935 120.500 -0.329 0.000 2.083 337 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 337 R C 2.331 178.552 176.300 -0.131 0.000 1.137 337 R CA 1.979 57.904 56.100 -0.292 0.000 0.951 337 R CB -0.151 29.898 30.300 -0.419 0.000 0.851 337 R HN 0.374 nan 8.270 nan 0.000 0.434 338 K N -0.000 120.340 120.400 -0.099 0.000 2.057 338 K HA -0.154 4.165 4.320 -0.000 0.000 0.207 338 K C 2.159 178.773 176.600 0.023 0.000 1.049 338 K CA 1.756 58.027 56.287 -0.026 0.000 0.931 338 K CB -0.145 32.349 32.500 -0.010 0.000 0.714 338 K HN 0.235 nan 8.250 nan 0.000 0.440 339 M N 0.760 120.354 119.600 -0.009 0.000 2.117 339 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 339 M C 1.685 177.998 176.300 0.022 0.000 1.065 339 M CA 1.390 56.691 55.300 0.001 0.000 1.114 339 M CB 0.091 32.657 32.600 -0.058 0.000 1.361 339 M HN 0.048 nan 8.290 nan 0.000 0.408 340 I N 0.889 121.451 120.570 -0.013 0.000 2.454 340 I HA -0.258 3.911 4.170 -0.000 0.000 0.254 340 I C 1.338 177.466 176.117 0.019 0.000 1.156 340 I CA 1.355 62.652 61.300 -0.006 0.000 1.433 340 I CB -1.465 36.517 38.000 -0.030 0.000 1.082 340 I HN 0.412 nan 8.210 nan 0.000 0.432 341 N N -0.590 118.125 118.700 0.025 0.000 2.230 341 N HA -0.028 4.712 4.740 -0.000 0.000 0.202 341 N C 0.623 176.158 175.510 0.043 0.000 1.119 341 N CA -0.122 52.941 53.050 0.022 0.000 0.851 341 N CB 0.255 38.739 38.487 -0.004 0.000 0.990 341 N HN 0.296 nan 8.380 nan 0.000 0.497 342 Y N 0.000 120.277 120.300 -0.039 0.000 2.660 342 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 342 Y CA 0.000 58.078 58.100 -0.036 0.000 1.940 342 Y CB 0.000 38.437 38.460 -0.039 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758