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 3hn6_1_F DATA FIRST_RESID -2 DATA SEQUENCE PGSMRLIIRP TYEDISKWAA NHVAQKINEF SPTKENPFIL GLPTGSSPIG DATA SEQUENCE MYKNLIELNK NKKISFQNVI TFNMDEYIGI EENHPESYHS FMWNNFFSHI DATA SEQUENCE DIKKENINIL NGNASNLKKE CEEYEKKIKS FGGIMLFVGG IGPDGHIAFN DATA SEQUENCE EPGSSLTSRT RIKTLTQDTI IXXXXXXXXD VNKVPKNALT VGIGTIMDSQ DATA SEQUENCE EVLIIVNGHN KARALKHAIE KGVNHMWTIS ALQLHKNAII VSDKNATYEL DATA SEQUENCE KVGTVEYFND IERKNFNNDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.331 177.300 0.052 0.000 1.155 -2 P CA 0.000 63.136 63.100 0.059 0.000 0.800 -2 P CB 0.000 31.742 31.700 0.070 0.000 0.726 -1 G N 1.431 110.269 108.800 0.063 0.000 2.136 -1 G HA2 0.024 3.984 3.960 -0.000 0.000 0.242 -1 G HA3 0.024 3.984 3.960 -0.000 0.000 0.242 -1 G C 0.082 175.024 174.900 0.070 0.000 0.989 -1 G CA 0.850 45.985 45.100 0.059 0.000 0.682 -1 G HN 1.235 nan 8.290 nan 0.000 0.522 0 S N -1.533 114.220 115.700 0.089 0.000 2.671 0 S HA 0.774 5.244 4.470 -0.000 0.000 0.277 0 S C 0.067 174.757 174.600 0.149 0.000 1.165 0 S CA -0.038 58.234 58.200 0.120 0.000 0.822 0 S CB 1.635 64.909 63.200 0.124 0.000 1.150 0 S HN 1.160 nan 8.310 nan 0.000 0.479 1 M N 1.092 120.807 119.600 0.191 0.000 2.250 1 M HA 0.292 4.772 4.480 -0.000 0.000 0.325 1 M C -0.541 175.890 176.300 0.218 0.000 1.084 1 M CA 0.365 55.769 55.300 0.173 0.000 1.161 1 M CB 0.206 32.895 32.600 0.148 0.000 1.481 1 M HN 0.767 nan 8.290 nan 0.000 0.449 2 R N 3.184 123.727 120.500 0.071 0.000 2.599 2 R HA 0.620 4.960 4.340 -0.000 0.000 0.295 2 R C -1.585 174.588 176.300 -0.212 0.000 0.963 2 R CA -0.915 55.205 56.100 0.034 0.000 0.883 2 R CB 1.824 32.140 30.300 0.026 0.000 1.171 2 R HN 0.598 nan 8.270 nan 0.000 0.450 3 L N 4.427 125.467 121.223 -0.305 0.000 2.342 3 L HA 0.459 4.799 4.340 -0.000 0.000 0.276 3 L C -1.240 175.448 176.870 -0.305 0.000 0.997 3 L CA -0.569 53.997 54.840 -0.457 0.000 0.838 3 L CB 1.385 42.940 42.059 -0.842 0.000 1.224 3 L HN 0.508 nan 8.230 nan 0.000 0.416 4 I N 6.539 126.860 120.570 -0.416 0.000 2.304 4 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 4 I C -0.033 175.833 176.117 -0.419 0.000 1.018 4 I CA -0.300 60.688 61.300 -0.521 0.000 1.260 4 I CB 0.775 38.129 38.000 -1.076 0.000 1.390 4 I HN 0.525 nan 8.210 nan 0.000 0.475 5 I N 6.626 127.026 120.570 -0.283 0.000 2.378 5 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 5 I C 0.193 176.207 176.117 -0.172 0.000 0.992 5 I CA -0.638 60.544 61.300 -0.195 0.000 1.154 5 I CB 1.375 39.307 38.000 -0.114 0.000 1.315 5 I HN 0.406 nan 8.210 nan 0.000 0.448 6 R N 5.707 126.119 120.500 -0.146 0.000 2.795 6 R HA 0.409 4.749 4.340 -0.000 0.000 0.275 6 R C -2.118 174.147 176.300 -0.057 0.000 0.981 6 R CA -2.088 53.951 56.100 -0.102 0.000 0.917 6 R CB 1.584 31.819 30.300 -0.109 0.000 1.202 6 R HN 0.173 nan 8.270 nan 0.000 0.469 7 P HA -0.132 nan 4.420 nan 0.000 0.215 7 P C 0.447 177.744 177.300 -0.004 0.000 1.153 7 P CA 1.690 64.785 63.100 -0.009 0.000 0.853 7 P CB 0.273 31.974 31.700 0.002 0.000 0.788 8 T N -6.544 108.009 114.554 -0.002 0.000 2.887 8 T HA 0.271 4.621 4.350 -0.000 0.000 0.292 8 T C 0.474 175.198 174.700 0.040 0.000 1.087 8 T CA -0.744 61.372 62.100 0.027 0.000 1.009 8 T CB 0.535 69.428 68.868 0.042 0.000 1.203 8 T HN -0.108 nan 8.240 nan 0.000 0.518 9 Y N 1.115 121.391 120.300 -0.039 0.000 2.181 9 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 9 Y C 2.205 178.094 175.900 -0.017 0.000 1.179 9 Y CA 2.322 60.402 58.100 -0.034 0.000 1.179 9 Y CB -0.340 38.101 38.460 -0.033 0.000 0.973 9 Y HN 0.785 nan 8.280 nan 0.000 0.519 10 E N 0.275 120.450 120.200 -0.041 0.000 2.072 10 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 10 E C 1.874 178.405 176.600 -0.115 0.000 0.985 10 E CA 1.515 57.852 56.400 -0.106 0.000 0.801 10 E CB -0.368 29.332 29.700 0.001 0.000 0.750 10 E HN 0.538 nan 8.360 nan 0.000 0.452 11 D N 0.056 120.419 120.400 -0.063 0.000 2.117 11 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 11 D C 2.088 178.375 176.300 -0.022 0.000 0.987 11 D CA 1.278 55.262 54.000 -0.027 0.000 0.829 11 D CB -0.288 40.501 40.800 -0.017 0.000 0.961 11 D HN 0.410 nan 8.370 nan 0.000 0.460 12 I N -1.352 119.162 120.570 -0.093 0.000 2.617 12 I HA -0.070 4.100 4.170 -0.000 0.000 0.256 12 I C 2.023 178.088 176.117 -0.087 0.000 1.167 12 I CA 0.662 61.917 61.300 -0.074 0.000 1.469 12 I CB -0.140 37.784 38.000 -0.126 0.000 1.098 12 I HN -0.261 nan 8.210 nan 0.000 0.436 13 S N 1.422 116.965 115.700 -0.261 0.000 2.356 13 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 13 S C 2.016 176.544 174.600 -0.119 0.000 1.032 13 S CA 1.747 59.780 58.200 -0.278 0.000 1.005 13 S CB -0.311 62.625 63.200 -0.440 0.000 0.867 13 S HN 0.488 nan 8.310 nan 0.000 0.449 14 K N -0.375 119.982 120.400 -0.071 0.000 2.057 14 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 14 K C 1.983 178.583 176.600 0.000 0.000 1.050 14 K CA 1.216 57.483 56.287 -0.032 0.000 0.935 14 K CB -0.252 32.238 32.500 -0.017 0.000 0.715 14 K HN 0.462 nan 8.250 nan 0.000 0.439 15 W N 1.032 122.273 121.300 -0.098 0.000 2.335 15 W HA -0.223 4.437 4.660 -0.000 0.000 0.311 15 W C 1.991 178.480 176.519 -0.050 0.000 1.213 15 W CA 2.440 59.741 57.345 -0.074 0.000 1.274 15 W CB -0.234 29.172 29.460 -0.089 0.000 1.148 15 W HN 0.201 nan 8.180 nan 0.000 0.498 16 A N 0.214 123.173 122.820 0.231 0.000 1.897 16 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 16 A C 2.032 179.591 177.584 -0.042 0.000 1.181 16 A CA 2.155 54.271 52.037 0.131 0.000 0.620 16 A CB -1.512 17.540 19.000 0.087 0.000 0.821 16 A HN 0.351 nan 8.150 nan 0.000 0.443 17 A N 0.590 123.366 122.820 -0.073 0.000 1.892 17 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 17 A C 1.890 179.404 177.584 -0.117 0.000 1.188 17 A CA 2.199 54.191 52.037 -0.076 0.000 0.631 17 A CB -0.815 18.152 19.000 -0.055 0.000 0.822 17 A HN 0.555 nan 8.150 nan 0.000 0.447 18 N N -1.309 117.279 118.700 -0.186 0.000 2.166 18 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 18 N C 1.608 176.920 175.510 -0.330 0.000 1.019 18 N CA 1.699 54.593 53.050 -0.259 0.000 0.856 18 N CB -0.491 37.802 38.487 -0.324 0.000 0.993 18 N HN 0.788 nan 8.380 nan 0.000 0.426 19 H N -0.093 118.663 119.070 -0.523 0.000 2.326 19 H HA 0.067 4.623 4.556 -0.000 0.000 0.301 19 H C 1.790 176.966 175.328 -0.254 0.000 1.081 19 H CA 1.349 57.099 56.048 -0.497 0.000 1.334 19 H CB -0.196 29.174 29.762 -0.653 0.000 1.385 19 H HN -0.063 nan 8.280 nan 0.000 0.504 20 V N 0.767 120.604 119.914 -0.128 0.000 2.287 20 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 20 V C 2.710 178.648 176.094 -0.259 0.000 1.053 20 V CA 1.855 64.071 62.300 -0.139 0.000 1.027 20 V CB -1.302 30.503 31.823 -0.030 0.000 0.646 20 V HN 0.684 nan 8.190 nan 0.000 0.447 21 A N -1.276 121.413 122.820 -0.217 0.000 1.902 21 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 21 A C 2.218 179.645 177.584 -0.261 0.000 1.181 21 A CA 1.965 53.860 52.037 -0.237 0.000 0.623 21 A CB -0.543 18.358 19.000 -0.165 0.000 0.818 21 A HN 0.592 nan 8.150 nan 0.000 0.443 22 Q N -0.536 119.101 119.800 -0.272 0.000 2.045 22 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 22 Q C 2.035 177.884 176.000 -0.252 0.000 0.991 22 Q CA 1.749 57.396 55.803 -0.259 0.000 0.851 22 Q CB -0.160 28.387 28.738 -0.319 0.000 0.911 22 Q HN 0.445 nan 8.270 nan 0.000 0.418 23 K N 0.429 120.629 120.400 -0.333 0.000 2.063 23 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 23 K C 2.005 178.494 176.600 -0.185 0.000 1.048 23 K CA 1.152 57.310 56.287 -0.215 0.000 0.928 23 K CB -0.477 31.918 32.500 -0.175 0.000 0.713 23 K HN 0.305 nan 8.250 nan 0.000 0.442 24 I N 1.524 121.815 120.570 -0.465 0.000 2.286 24 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 24 I C 1.875 177.892 176.117 -0.168 0.000 1.104 24 I CA 0.845 61.803 61.300 -0.570 0.000 1.397 24 I CB -0.301 37.208 38.000 -0.818 0.000 1.072 24 I HN 0.132 nan 8.210 nan 0.000 0.417 25 N N 0.961 119.553 118.700 -0.179 0.000 2.058 25 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 25 N C 1.727 177.215 175.510 -0.035 0.000 1.037 25 N CA 1.381 54.367 53.050 -0.106 0.000 0.848 25 N CB -0.396 38.017 38.487 -0.122 0.000 1.021 25 N HN 0.387 nan 8.380 nan 0.000 0.422 26 E N -0.374 119.814 120.200 -0.021 0.000 2.130 26 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 26 E C 1.576 178.234 176.600 0.098 0.000 0.998 26 E CA 0.881 57.296 56.400 0.026 0.000 0.806 26 E CB -0.193 29.524 29.700 0.028 0.000 0.738 26 E HN 0.340 nan 8.360 nan 0.000 0.459 27 F N 0.860 120.822 119.950 0.020 0.000 2.293 27 F HA 0.071 4.598 4.527 -0.000 0.000 0.297 27 F C 0.524 176.355 175.800 0.051 0.000 1.089 27 F CA 0.763 58.811 58.000 0.080 0.000 1.377 27 F CB 0.448 39.585 39.000 0.228 0.000 1.051 27 F HN -0.312 nan 8.300 nan 0.000 0.511 28 S N 1.789 117.477 115.700 -0.020 0.000 3.488 28 S HA -0.111 4.359 4.470 -0.000 0.000 0.492 28 S C -2.539 171.957 174.600 -0.173 0.000 0.779 28 S CA 0.136 58.268 58.200 -0.112 0.000 1.378 28 S CB -1.303 61.805 63.200 -0.153 0.000 0.924 28 S HN 0.322 nan 8.310 nan 0.000 0.719 29 P HA 0.365 nan 4.420 nan 0.000 0.285 29 P C 0.080 177.416 177.300 0.060 0.000 1.259 29 P CA -0.314 62.904 63.100 0.197 0.000 0.794 29 P CB 1.058 32.977 31.700 0.364 0.000 0.940 30 T N -1.972 112.610 114.554 0.046 0.000 2.950 30 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 30 T C 1.528 176.264 174.700 0.059 0.000 1.035 30 T CA -0.305 61.812 62.100 0.028 0.000 1.028 30 T CB 0.899 69.766 68.868 -0.002 0.000 1.109 30 T HN 0.256 nan 8.240 nan 0.000 0.514 31 K N -0.044 120.382 120.400 0.044 0.000 2.113 31 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 31 K C 2.465 179.106 176.600 0.067 0.000 1.047 31 K CA 2.549 58.867 56.287 0.051 0.000 0.928 31 K CB -1.974 30.549 32.500 0.038 0.000 0.716 31 K HN 0.970 nan 8.250 nan 0.000 0.446 32 E N 0.909 121.144 120.200 0.058 0.000 2.107 32 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 32 E C 0.835 177.492 176.600 0.095 0.000 0.982 32 E CA 1.029 57.468 56.400 0.066 0.000 0.809 32 E CB -0.243 29.482 29.700 0.041 0.000 0.756 32 E HN 0.851 nan 8.360 nan 0.000 0.459 33 N N 0.939 119.700 118.700 0.102 0.000 2.804 33 N HA 0.295 5.035 4.740 -0.000 0.000 0.251 33 N C -2.996 172.683 175.510 0.281 0.000 1.250 33 N CA -1.402 51.754 53.050 0.176 0.000 0.820 33 N CB 2.511 41.070 38.487 0.120 0.000 1.156 33 N HN 0.210 nan 8.380 nan 0.000 0.512 34 P HA 0.166 nan 4.420 nan 0.000 0.278 34 P C -0.918 176.526 177.300 0.240 0.000 1.258 34 P CA -0.456 62.774 63.100 0.217 0.000 0.811 34 P CB 0.901 32.638 31.700 0.060 0.000 1.063 35 F N 1.823 121.817 119.950 0.073 0.000 2.420 35 F HA 0.327 4.854 4.527 -0.000 0.000 0.352 35 F C -0.033 175.680 175.800 -0.146 0.000 1.108 35 F CA -0.619 57.294 58.000 -0.145 0.000 1.162 35 F CB 0.367 39.318 39.000 -0.082 0.000 1.118 35 F HN 0.040 nan 8.300 nan 0.000 0.510 36 I N 8.100 128.320 120.570 -0.583 0.000 2.297 36 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 36 I C -0.815 175.173 176.117 -0.214 0.000 1.033 36 I CA -0.773 60.348 61.300 -0.298 0.000 1.253 36 I CB 0.626 38.464 38.000 -0.270 0.000 1.396 36 I HN 0.456 nan 8.210 nan 0.000 0.476 37 L N 6.240 127.523 121.223 0.099 0.000 2.349 37 L HA 0.819 5.159 4.340 -0.000 0.000 0.278 37 L C 0.084 176.947 176.870 -0.012 0.000 0.996 37 L CA 0.022 54.979 54.840 0.195 0.000 0.825 37 L CB 1.821 44.127 42.059 0.411 0.000 1.243 37 L HN 0.619 nan 8.230 nan 0.000 0.412 38 G N 5.515 114.117 108.800 -0.330 0.000 2.377 38 G HA2 0.626 4.585 3.960 -0.000 0.000 0.299 38 G HA3 0.626 4.585 3.960 -0.000 0.000 0.299 38 G C -1.200 173.476 174.900 -0.374 0.000 1.150 38 G CA -0.504 44.006 45.100 -0.984 0.000 0.847 38 G HN 0.622 nan 8.290 nan 0.000 0.501 39 L N 2.873 124.063 121.223 -0.054 0.000 2.371 39 L HA 0.594 4.934 4.340 -0.000 0.000 0.262 39 L C -2.227 174.829 176.870 0.309 0.000 1.006 39 L CA -1.985 52.979 54.840 0.207 0.000 0.818 39 L CB 3.369 45.571 42.059 0.238 0.000 1.354 39 L HN 0.387 nan 8.230 nan 0.000 0.415 40 P HA 0.468 nan 4.420 nan 0.000 0.290 40 P C -1.194 176.184 177.300 0.131 0.000 1.302 40 P CA -0.413 62.782 63.100 0.157 0.000 0.893 40 P CB 2.298 34.044 31.700 0.077 0.000 1.272 41 T N -4.032 110.497 114.554 -0.043 0.000 2.735 41 T HA 0.758 5.108 4.350 -0.000 0.000 0.262 41 T C 0.452 174.964 174.700 -0.313 0.000 0.955 41 T CA -0.086 61.781 62.100 -0.389 0.000 1.022 41 T CB 0.417 68.867 68.868 -0.697 0.000 1.455 41 T HN 0.841 nan 8.240 nan 0.000 0.583 42 G N 0.096 108.571 108.800 -0.541 0.000 2.728 42 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.294 42 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.294 42 G C 0.669 175.635 174.900 0.109 0.000 1.342 42 G CA 0.362 45.377 45.100 -0.142 0.000 0.866 42 G HN 1.633 nan 8.290 nan 0.000 0.534 43 S N -0.634 115.127 115.700 0.102 0.000 2.406 43 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 43 S C 2.481 177.163 174.600 0.137 0.000 1.020 43 S CA 1.826 60.101 58.200 0.126 0.000 0.965 43 S CB -0.348 62.872 63.200 0.034 0.000 0.798 43 S HN 1.226 nan 8.310 nan 0.000 0.488 44 S N 3.160 118.921 115.700 0.101 0.000 2.372 44 S HA -0.067 4.402 4.470 -0.000 0.000 0.227 44 S C -0.578 174.128 174.600 0.175 0.000 1.044 44 S CA 1.759 60.054 58.200 0.158 0.000 1.050 44 S CB -1.296 61.945 63.200 0.068 0.000 0.901 44 S HN 0.604 nan 8.310 nan 0.000 0.447 45 P HA 0.272 nan 4.420 nan 0.000 0.255 45 P C 1.084 178.315 177.300 -0.115 0.000 1.248 45 P CA 0.155 63.156 63.100 -0.165 0.000 0.807 45 P CB -0.136 31.330 31.700 -0.389 0.000 1.150 46 I N 0.960 121.642 120.570 0.186 0.000 2.087 46 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 46 I C 2.681 178.880 176.117 0.136 0.000 1.054 46 I CA 2.255 63.699 61.300 0.240 0.000 1.311 46 I CB -1.313 36.827 38.000 0.233 0.000 1.024 46 I HN 0.024 nan 8.210 nan 0.000 0.402 47 G N 0.272 109.168 108.800 0.161 0.000 2.599 47 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.219 47 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.219 47 G C 1.722 176.554 174.900 -0.114 0.000 1.193 47 G CA 1.312 46.399 45.100 -0.022 0.000 0.778 47 G HN 0.402 nan 8.290 nan 0.000 0.589 48 M N -0.912 118.562 119.600 -0.210 0.000 2.082 48 M HA -0.159 4.321 4.480 -0.000 0.000 0.258 48 M C 2.464 178.638 176.300 -0.209 0.000 1.069 48 M CA 1.738 56.890 55.300 -0.247 0.000 1.102 48 M CB -0.261 32.124 32.600 -0.358 0.000 1.336 48 M HN 0.313 nan 8.290 nan 0.000 0.404 49 Y N 0.818 121.004 120.300 -0.190 0.000 2.181 49 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 49 Y C 2.376 178.238 175.900 -0.064 0.000 1.146 49 Y CA 1.526 59.452 58.100 -0.289 0.000 1.164 49 Y CB -0.761 37.485 38.460 -0.357 0.000 0.982 49 Y HN 0.272 nan 8.280 nan 0.000 0.515 50 K N -0.066 120.398 120.400 0.106 0.000 2.032 50 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 50 K C 1.837 178.472 176.600 0.058 0.000 1.048 50 K CA 1.447 57.770 56.287 0.060 0.000 0.927 50 K CB -0.261 32.257 32.500 0.030 0.000 0.712 50 K HN 0.362 nan 8.250 nan 0.000 0.441 51 N N 1.003 119.722 118.700 0.032 0.000 2.166 51 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 51 N C 1.933 177.492 175.510 0.082 0.000 1.019 51 N CA 1.011 54.078 53.050 0.028 0.000 0.856 51 N CB -0.086 38.392 38.487 -0.016 0.000 0.993 51 N HN 0.145 nan 8.380 nan 0.000 0.426 52 L N 0.957 122.264 121.223 0.139 0.000 2.056 52 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 52 L C 2.286 179.362 176.870 0.343 0.000 1.078 52 L CA 0.682 55.691 54.840 0.282 0.000 0.749 52 L CB -0.271 42.028 42.059 0.401 0.000 0.901 52 L HN 0.097 nan 8.230 nan 0.000 0.433 53 I N -0.174 120.574 120.570 0.297 0.000 2.127 53 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 53 I C 2.614 178.809 176.117 0.131 0.000 1.075 53 I CA 1.637 63.055 61.300 0.196 0.000 1.334 53 I CB -0.262 37.811 38.000 0.121 0.000 1.040 53 I HN 0.326 nan 8.210 nan 0.000 0.405 54 E N 1.027 121.283 120.200 0.093 0.000 2.118 54 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 54 E C 2.262 178.898 176.600 0.061 0.000 0.992 54 E CA 1.181 57.616 56.400 0.059 0.000 0.804 54 E CB -0.042 29.680 29.700 0.036 0.000 0.741 54 E HN 0.447 nan 8.360 nan 0.000 0.458 55 L N 0.702 121.971 121.223 0.077 0.000 2.291 55 L HA -0.094 4.245 4.340 -0.000 0.000 0.214 55 L C 2.384 179.298 176.870 0.074 0.000 1.120 55 L CA 0.745 55.619 54.840 0.057 0.000 0.799 55 L CB -0.355 41.730 42.059 0.043 0.000 0.925 55 L HN 0.248 nan 8.230 nan 0.000 0.446 56 N N 0.034 118.815 118.700 0.136 0.000 2.250 56 N HA -0.148 4.592 4.740 -0.000 0.000 0.181 56 N C 1.792 177.355 175.510 0.088 0.000 1.017 56 N CA 0.632 53.771 53.050 0.149 0.000 0.866 56 N CB 0.241 38.883 38.487 0.260 0.000 0.985 56 N HN 0.271 nan 8.380 nan 0.000 0.429 57 K N 0.746 121.192 120.400 0.075 0.000 1.991 57 K HA -0.058 4.262 4.320 -0.000 0.000 0.212 57 K C 0.965 177.585 176.600 0.034 0.000 1.049 57 K CA 1.209 57.526 56.287 0.051 0.000 0.932 57 K CB -0.059 32.468 32.500 0.045 0.000 0.717 57 K HN 0.187 nan 8.250 nan 0.000 0.441 58 N N 0.897 119.615 118.700 0.029 0.000 2.551 58 N HA -0.058 4.682 4.740 -0.000 0.000 0.199 58 N C 0.226 175.740 175.510 0.006 0.000 1.277 58 N CA 1.053 54.112 53.050 0.015 0.000 0.870 58 N CB 0.316 38.809 38.487 0.011 0.000 1.028 58 N HN 0.256 nan 8.380 nan 0.000 0.452 59 K N -1.070 119.336 120.400 0.009 0.000 3.130 59 K HA -0.299 4.021 4.320 -0.000 0.000 0.282 59 K C 1.381 177.966 176.600 -0.025 0.000 1.145 59 K CA 2.092 58.377 56.287 -0.005 0.000 0.831 59 K CB -2.905 29.592 32.500 -0.005 0.000 1.226 59 K HN 0.654 nan 8.250 nan 0.000 0.478 60 K N -0.449 119.934 120.400 -0.028 0.000 2.365 60 K HA 0.654 4.974 4.320 -0.000 0.000 0.197 60 K C 1.051 177.596 176.600 -0.091 0.000 1.042 60 K CA 1.274 57.530 56.287 -0.051 0.000 0.987 60 K CB 0.354 32.827 32.500 -0.045 0.000 0.779 60 K HN 1.250 nan 8.250 nan 0.000 0.484 61 I N -0.909 119.597 120.570 -0.106 0.000 2.827 61 I HA 0.402 4.572 4.170 -0.000 0.000 0.298 61 I C -1.587 174.393 176.117 -0.229 0.000 1.235 61 I CA -0.926 60.243 61.300 -0.218 0.000 1.021 61 I CB 2.456 40.255 38.000 -0.334 0.000 1.259 61 I HN 0.085 nan 8.210 nan 0.000 0.427 62 S N 4.016 119.536 115.700 -0.299 0.000 2.513 62 S HA 0.573 5.043 4.470 -0.000 0.000 0.299 62 S C -0.362 174.014 174.600 -0.374 0.000 1.087 62 S CA -0.409 57.658 58.200 -0.221 0.000 1.012 62 S CB 1.019 64.163 63.200 -0.093 0.000 1.044 62 S HN 0.466 nan 8.310 nan 0.000 0.485 63 F N 2.240 122.171 119.950 -0.031 0.000 2.664 63 F HA 0.272 4.799 4.527 -0.000 0.000 0.303 63 F C 2.255 178.034 175.800 -0.036 0.000 1.092 63 F CA -0.354 57.627 58.000 -0.031 0.000 1.305 63 F CB 0.287 39.254 39.000 -0.055 0.000 1.054 63 F HN 0.533 nan 8.300 nan 0.000 0.565 64 Q N 0.622 120.475 119.800 0.088 0.000 2.112 64 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 64 Q C 0.578 176.603 176.000 0.042 0.000 0.987 64 Q CA 1.234 57.067 55.803 0.049 0.000 0.858 64 Q CB -0.254 28.500 28.738 0.026 0.000 0.905 64 Q HN 0.406 nan 8.270 nan 0.000 0.420 65 N N 0.225 118.955 118.700 0.049 0.000 2.535 65 N HA 0.158 4.898 4.740 -0.000 0.000 0.294 65 N C -1.062 174.507 175.510 0.098 0.000 1.408 65 N CA 0.058 53.146 53.050 0.062 0.000 0.927 65 N CB 1.481 40.010 38.487 0.070 0.000 1.276 65 N HN -0.090 nan 8.380 nan 0.000 0.505 66 V N 1.771 121.747 119.914 0.103 0.000 2.384 66 V HA 0.452 4.571 4.120 -0.000 0.000 0.287 66 V C 0.394 176.516 176.094 0.047 0.000 1.020 66 V CA -0.644 61.751 62.300 0.157 0.000 0.850 66 V CB 1.920 33.908 31.823 0.275 0.000 0.987 66 V HN 0.115 nan 8.190 nan 0.000 0.436 67 I N 4.942 125.484 120.570 -0.046 0.000 2.331 67 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 67 I C 0.629 176.659 176.117 -0.145 0.000 0.998 67 I CA -0.000 61.165 61.300 -0.225 0.000 1.267 67 I CB 1.859 39.543 38.000 -0.526 0.000 1.386 67 I HN 0.743 nan 8.210 nan 0.000 0.476 68 T N 2.590 117.016 114.554 -0.213 0.000 2.925 68 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 68 T C -0.700 173.812 174.700 -0.314 0.000 1.021 68 T CA -0.625 61.433 62.100 -0.069 0.000 1.042 68 T CB 1.470 70.419 68.868 0.135 0.000 1.037 68 T HN 0.174 nan 8.240 nan 0.000 0.481 69 F N 1.230 121.152 119.950 -0.046 0.000 2.539 69 F HA 0.465 4.992 4.527 0.000 0.000 0.318 69 F C 0.534 176.386 175.800 0.086 0.000 1.135 69 F CA -0.999 56.997 58.000 -0.006 0.000 0.915 69 F CB 2.136 41.040 39.000 -0.160 0.000 1.176 69 F HN 0.565 nan 8.300 nan 0.000 0.440 70 N N 2.984 121.922 118.700 0.396 0.000 2.482 70 N HA 0.364 5.104 4.740 -0.000 0.000 0.279 70 N C 0.755 176.495 175.510 0.385 0.000 1.182 70 N CA -0.379 52.870 53.050 0.331 0.000 0.969 70 N CB 1.644 40.270 38.487 0.231 0.000 1.201 70 N HN 0.692 nan 8.380 nan 0.000 0.523 71 M N 0.010 119.778 119.600 0.281 0.000 2.288 71 M HA -0.088 4.392 4.480 -0.000 0.000 0.266 71 M C -0.442 175.881 176.300 0.038 0.000 1.072 71 M CA 1.332 56.769 55.300 0.227 0.000 1.132 71 M CB -0.142 32.522 32.600 0.106 0.000 1.386 71 M HN 0.554 nan 8.290 nan 0.000 0.432 72 D N -1.875 118.451 120.400 -0.124 0.000 2.639 72 D HA 0.560 5.200 4.640 -0.000 0.000 0.271 72 D C -1.086 174.972 176.300 -0.404 0.000 1.254 72 D CA -0.787 53.050 54.000 -0.272 0.000 0.810 72 D CB 1.132 41.784 40.800 -0.247 0.000 1.351 72 D HN -0.137 nan 8.370 nan 0.000 0.427 73 E N -1.204 118.800 120.200 -0.325 0.000 2.390 73 E HA 0.381 4.731 4.350 -0.000 0.000 0.280 73 E C -1.853 174.721 176.600 -0.044 0.000 0.992 73 E CA -0.612 55.714 56.400 -0.123 0.000 0.790 73 E CB 1.112 30.878 29.700 0.111 0.000 1.248 73 E HN 0.457 nan 8.360 nan 0.000 0.447 74 Y N 1.997 122.413 120.300 0.193 0.000 2.397 74 Y HA 0.274 4.824 4.550 -0.000 0.000 0.335 74 Y C 0.656 176.571 175.900 0.025 0.000 1.213 74 Y CA -0.139 58.011 58.100 0.083 0.000 1.391 74 Y CB 0.625 39.164 38.460 0.132 0.000 1.293 74 Y HN 0.367 nan 8.280 nan 0.000 0.557 75 I N 2.267 122.925 120.570 0.147 0.000 2.395 75 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 75 I C 1.024 177.173 176.117 0.053 0.000 1.023 75 I CA 0.685 62.026 61.300 0.067 0.000 1.350 75 I CB 0.784 38.790 38.000 0.011 0.000 1.409 75 I HN 0.986 nan 8.210 nan 0.000 0.507 76 G N 5.561 114.387 108.800 0.044 0.000 2.217 76 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 76 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 76 G C 0.286 175.195 174.900 0.016 0.000 0.990 76 G CA -0.291 44.821 45.100 0.020 0.000 0.627 76 G HN 0.547 nan 8.290 nan 0.000 0.522 77 I N 2.057 122.644 120.570 0.028 0.000 2.779 77 I HA 0.530 4.700 4.170 -0.000 0.000 0.285 77 I C 1.090 177.241 176.117 0.057 0.000 1.134 77 I CA 0.336 61.639 61.300 0.005 0.000 1.398 77 I CB 0.615 38.601 38.000 -0.023 0.000 1.404 77 I HN 0.463 nan 8.210 nan 0.000 0.587 78 E N 5.199 125.455 120.200 0.093 0.000 2.376 78 E HA -0.005 4.345 4.350 -0.000 0.000 0.266 78 E C 0.765 177.421 176.600 0.094 0.000 1.009 78 E CA 0.022 56.477 56.400 0.091 0.000 0.902 78 E CB 0.546 30.314 29.700 0.113 0.000 0.972 78 E HN 0.848 nan 8.360 nan 0.000 0.439 79 E N 1.563 121.761 120.200 -0.003 0.000 2.097 79 E HA -0.256 4.093 4.350 -0.000 0.000 0.196 79 E C 2.063 178.675 176.600 0.019 0.000 1.000 79 E CA 1.835 58.173 56.400 -0.103 0.000 0.804 79 E CB -0.021 29.525 29.700 -0.256 0.000 0.740 79 E HN 0.773 nan 8.360 nan 0.000 0.454 80 N N 0.078 118.794 118.700 0.028 0.000 2.322 80 N HA -0.066 4.674 4.740 -0.000 0.000 0.194 80 N C 0.393 175.960 175.510 0.095 0.000 1.126 80 N CA 0.008 53.082 53.050 0.041 0.000 0.845 80 N CB -0.282 38.191 38.487 -0.023 0.000 0.976 80 N HN 0.141 nan 8.380 nan 0.000 0.475 81 H N 1.720 120.814 119.070 0.040 0.000 3.001 81 H HA 0.038 4.594 4.556 -0.000 0.000 0.334 81 H C -1.438 173.935 175.328 0.076 0.000 1.034 81 H CA -1.009 55.069 56.048 0.049 0.000 1.420 81 H CB 1.586 31.381 29.762 0.053 0.000 1.405 81 H HN 0.146 nan 8.280 nan 0.000 0.593 82 P HA -0.113 nan 4.420 nan 0.000 0.222 82 P C 0.491 177.968 177.300 0.296 0.000 1.147 82 P CA 1.079 64.296 63.100 0.195 0.000 0.790 82 P CB 0.489 32.232 31.700 0.072 0.000 0.780 83 E N 0.043 120.540 120.200 0.495 0.000 2.474 83 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 83 E C 1.003 177.710 176.600 0.179 0.000 1.039 83 E CA 0.107 56.652 56.400 0.241 0.000 0.881 83 E CB -0.010 29.772 29.700 0.136 0.000 0.970 83 E HN 0.301 nan 8.360 nan 0.000 0.486 84 S N -0.367 115.477 115.700 0.240 0.000 2.593 84 S HA 0.099 4.569 4.470 -0.000 0.000 0.269 84 S C 0.979 175.741 174.600 0.269 0.000 1.334 84 S CA -0.441 57.947 58.200 0.314 0.000 1.015 84 S CB 0.545 63.951 63.200 0.344 0.000 0.912 84 S HN 0.027 nan 8.310 nan 0.000 0.541 85 Y N 0.885 121.364 120.300 0.299 0.000 2.242 85 Y HA -0.040 4.510 4.550 -0.000 0.000 0.291 85 Y C 2.562 178.641 175.900 0.298 0.000 1.137 85 Y CA 2.086 60.314 58.100 0.213 0.000 1.181 85 Y CB -0.987 37.502 38.460 0.049 0.000 0.989 85 Y HN 0.809 nan 8.280 nan 0.000 0.527 86 H N -1.008 118.311 119.070 0.415 0.000 2.289 86 H HA -0.195 4.361 4.556 -0.000 0.000 0.294 86 H C 2.429 178.045 175.328 0.481 0.000 1.095 86 H CA 2.134 58.447 56.048 0.441 0.000 1.256 86 H CB -0.544 29.421 29.762 0.338 0.000 1.359 86 H HN 0.142 nan 8.280 nan 0.000 0.487 87 S N -0.137 115.858 115.700 0.492 0.000 2.368 87 S HA -0.163 4.306 4.470 -0.000 0.000 0.225 87 S C 1.911 176.708 174.600 0.328 0.000 1.030 87 S CA 1.138 59.557 58.200 0.365 0.000 0.999 87 S CB -0.442 62.919 63.200 0.269 0.000 0.844 87 S HN 0.368 nan 8.310 nan 0.000 0.459 88 F N 2.195 122.242 119.950 0.163 0.000 2.095 88 F HA -0.160 4.367 4.527 0.000 0.000 0.298 88 F C 2.114 177.938 175.800 0.040 0.000 1.104 88 F CA 1.423 59.465 58.000 0.070 0.000 1.232 88 F CB -0.301 38.693 39.000 -0.010 0.000 0.987 88 F HN 0.091 nan 8.300 nan 0.000 0.475 89 M N -0.781 119.047 119.600 0.380 0.000 2.077 89 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 89 M C 2.118 178.319 176.300 -0.166 0.000 1.070 89 M CA 1.608 56.932 55.300 0.040 0.000 1.125 89 M CB -1.902 30.750 32.600 0.086 0.000 1.339 89 M HN 0.351 nan 8.290 nan 0.000 0.409 90 W N 1.429 122.812 121.300 0.138 0.000 2.317 90 W HA -0.241 4.419 4.660 -0.000 0.000 0.318 90 W C 2.239 178.745 176.519 -0.022 0.000 1.227 90 W CA 1.476 58.888 57.345 0.112 0.000 1.269 90 W CB -1.054 28.488 29.460 0.137 0.000 1.155 90 W HN 0.318 nan 8.180 nan 0.000 0.484 91 N N -0.406 118.409 118.700 0.192 0.000 2.223 91 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 91 N C 1.091 176.628 175.510 0.045 0.000 1.016 91 N CA 1.477 54.581 53.050 0.090 0.000 0.863 91 N CB -0.723 37.785 38.487 0.035 0.000 0.983 91 N HN 0.318 nan 8.380 nan 0.000 0.429 92 N N -1.497 117.098 118.700 -0.175 0.000 2.282 92 N HA 0.067 4.807 4.740 -0.000 0.000 0.185 92 N C 0.279 175.711 175.510 -0.130 0.000 1.099 92 N CA 0.191 53.089 53.050 -0.252 0.000 0.878 92 N CB 0.649 38.752 38.487 -0.641 0.000 0.993 92 N HN 0.136 nan 8.380 nan 0.000 0.481 93 F N -0.570 119.121 119.950 -0.431 0.000 1.868 93 F HA 0.269 4.796 4.527 -0.000 0.000 0.245 93 F C 0.925 176.467 175.800 -0.429 0.000 1.114 93 F CA -0.282 57.371 58.000 -0.578 0.000 1.261 93 F CB -0.425 37.829 39.000 -1.242 0.000 1.620 93 F HN -0.306 nan 8.300 nan 0.000 0.567 94 F N 1.162 120.751 119.950 -0.602 0.000 2.365 94 F HA 0.009 4.536 4.527 -0.000 0.000 0.300 94 F C 2.456 177.829 175.800 -0.711 0.000 1.090 94 F CA 1.292 58.688 58.000 -1.007 0.000 1.408 94 F CB -1.348 36.647 39.000 -1.674 0.000 1.060 94 F HN -0.077 nan 8.300 nan 0.000 0.534 95 S N -1.666 113.904 115.700 -0.218 0.000 2.515 95 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 95 S C 1.162 175.474 174.600 -0.481 0.000 0.987 95 S CA 0.618 58.682 58.200 -0.226 0.000 0.936 95 S CB -0.396 62.582 63.200 -0.369 0.000 0.766 95 S HN 0.477 nan 8.310 nan 0.000 0.528 96 H N 0.103 119.095 119.070 -0.130 0.000 2.674 96 H HA 0.410 4.965 4.556 -0.000 0.000 0.274 96 H C 0.312 175.552 175.328 -0.147 0.000 1.121 96 H CA -0.074 55.913 56.048 -0.103 0.000 1.132 96 H CB 0.308 30.029 29.762 -0.069 0.000 1.606 96 H HN 0.442 nan 8.280 nan 0.000 0.558 97 I N -1.602 118.862 120.570 -0.176 0.000 3.042 97 I HA 0.276 4.446 4.170 -0.000 0.000 0.310 97 I C -0.064 175.988 176.117 -0.107 0.000 1.117 97 I CA -1.177 60.010 61.300 -0.188 0.000 1.003 97 I CB 2.516 40.166 38.000 -0.583 0.000 1.228 97 I HN -0.234 nan 8.210 nan 0.000 0.443 98 D N 3.339 123.749 120.400 0.017 0.000 3.008 98 D HA 0.174 4.813 4.640 -0.000 0.000 0.242 98 D C -0.076 176.245 176.300 0.036 0.000 1.222 98 D CA 0.031 54.053 54.000 0.036 0.000 0.883 98 D CB 0.153 40.993 40.800 0.068 0.000 1.110 98 D HN 0.594 nan 8.370 nan 0.000 0.455 99 I N -0.027 120.504 120.570 -0.066 0.000 2.499 99 I HA 0.148 4.318 4.170 -0.000 0.000 0.296 99 I C 0.148 176.206 176.117 -0.099 0.000 0.992 99 I CA -0.778 60.462 61.300 -0.100 0.000 1.297 99 I CB 1.009 38.837 38.000 -0.286 0.000 1.410 99 I HN -0.187 nan 8.210 nan 0.000 0.507 100 K N 5.724 126.073 120.400 -0.084 0.000 2.227 100 K HA 0.187 4.506 4.320 -0.000 0.000 0.280 100 K C 0.589 177.142 176.600 -0.079 0.000 1.041 100 K CA -0.483 55.772 56.287 -0.052 0.000 0.905 100 K CB 1.493 33.977 32.500 -0.026 0.000 1.068 100 K HN 0.417 nan 8.250 nan 0.000 0.470 101 K N 2.191 122.597 120.400 0.009 0.000 2.107 101 K HA -0.255 4.065 4.320 -0.000 0.000 0.211 101 K C 1.755 178.358 176.600 0.005 0.000 1.049 101 K CA 2.066 58.402 56.287 0.082 0.000 0.927 101 K CB 0.165 32.735 32.500 0.116 0.000 0.714 101 K HN 0.666 nan 8.250 nan 0.000 0.452 102 E N -0.579 119.614 120.200 -0.012 0.000 2.358 102 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 102 E C 0.645 177.212 176.600 -0.054 0.000 1.010 102 E CA 0.761 57.155 56.400 -0.011 0.000 0.856 102 E CB -0.047 29.660 29.700 0.011 0.000 0.795 102 E HN 0.247 nan 8.360 nan 0.000 0.504 103 N N 0.858 119.493 118.700 -0.109 0.000 2.398 103 N HA 0.165 4.905 4.740 -0.000 0.000 0.188 103 N C 0.140 175.476 175.510 -0.290 0.000 1.122 103 N CA 0.230 53.175 53.050 -0.175 0.000 0.866 103 N CB 0.371 38.769 38.487 -0.149 0.000 0.970 103 N HN 0.284 nan 8.380 nan 0.000 0.462 104 I N 1.304 121.695 120.570 -0.299 0.000 2.342 104 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 104 I C -0.205 175.760 176.117 -0.254 0.000 1.010 104 I CA -0.309 60.754 61.300 -0.395 0.000 1.308 104 I CB 0.705 38.361 38.000 -0.574 0.000 1.400 104 I HN -0.141 nan 8.210 nan 0.000 0.488 105 N N 8.424 126.935 118.700 -0.315 0.000 2.448 105 N HA 0.570 5.310 4.740 -0.000 0.000 0.279 105 N C -1.022 174.549 175.510 0.101 0.000 1.025 105 N CA -0.369 52.571 53.050 -0.183 0.000 0.898 105 N CB 2.552 40.623 38.487 -0.694 0.000 1.303 105 N HN 0.398 nan 8.380 nan 0.000 0.495 106 I N 1.834 122.521 120.570 0.195 0.000 2.647 106 I HA 0.351 4.521 4.170 -0.000 0.000 0.295 106 I C 0.055 176.227 176.117 0.092 0.000 1.078 106 I CA -0.912 60.447 61.300 0.099 0.000 1.048 106 I CB 2.348 40.176 38.000 -0.286 0.000 1.239 106 I HN 0.162 nan 8.210 nan 0.000 0.421 107 L N 4.106 125.239 121.223 -0.150 0.000 2.490 107 L HA 0.040 4.380 4.340 -0.000 0.000 0.274 107 L C 0.400 177.313 176.870 0.072 0.000 1.201 107 L CA 0.268 54.958 54.840 -0.249 0.000 0.869 107 L CB -0.026 41.785 42.059 -0.412 0.000 1.123 107 L HN 0.530 nan 8.230 nan 0.000 0.484 108 N N 1.728 120.482 118.700 0.089 0.000 2.500 108 N HA 0.188 4.928 4.740 -0.000 0.000 0.236 108 N C 0.708 176.267 175.510 0.082 0.000 1.022 108 N CA -0.196 52.943 53.050 0.148 0.000 0.935 108 N CB 1.470 40.033 38.487 0.127 0.000 1.147 108 N HN 0.632 nan 8.380 nan 0.000 0.512 109 G N 2.275 111.136 108.800 0.103 0.000 3.026 109 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.208 109 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.208 109 G C 0.705 175.635 174.900 0.051 0.000 1.169 109 G CA -0.084 45.056 45.100 0.066 0.000 0.788 109 G HN 0.555 nan 8.290 nan 0.000 0.533 110 N N 0.233 118.961 118.700 0.046 0.000 2.171 110 N HA 0.207 4.947 4.740 -0.000 0.000 0.212 110 N C 0.990 176.515 175.510 0.026 0.000 1.184 110 N CA -0.061 53.006 53.050 0.029 0.000 0.888 110 N CB 0.991 39.489 38.487 0.017 0.000 1.038 110 N HN 0.249 nan 8.380 nan 0.000 0.517 111 A N 0.447 123.286 122.820 0.032 0.000 2.520 111 A HA 0.178 4.498 4.320 -0.000 0.000 0.235 111 A C 1.380 178.978 177.584 0.023 0.000 1.065 111 A CA 0.081 52.137 52.037 0.032 0.000 0.764 111 A CB 0.360 19.383 19.000 0.039 0.000 1.002 111 A HN 0.270 nan 8.150 nan 0.000 0.502 112 S N 0.984 116.697 115.700 0.021 0.000 2.368 112 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 112 S C 0.951 175.560 174.600 0.015 0.000 1.029 112 S CA 1.225 59.435 58.200 0.016 0.000 0.988 112 S CB -0.266 62.943 63.200 0.016 0.000 0.838 112 S HN 0.827 nan 8.310 nan 0.000 0.462 113 N N 0.842 119.553 118.700 0.019 0.000 2.511 113 N HA 0.343 5.083 4.740 -0.000 0.000 0.249 113 N C 0.383 175.905 175.510 0.020 0.000 0.971 113 N CA -0.276 52.784 53.050 0.017 0.000 0.938 113 N CB 0.735 39.233 38.487 0.019 0.000 1.131 113 N HN 0.121 nan 8.380 nan 0.000 0.505 114 L N 3.090 124.321 121.223 0.013 0.000 2.056 114 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 114 L C 2.685 179.562 176.870 0.011 0.000 1.078 114 L CA 1.571 56.416 54.840 0.008 0.000 0.749 114 L CB -0.578 41.480 42.059 -0.002 0.000 0.901 114 L HN 0.614 nan 8.230 nan 0.000 0.433 115 K N 0.871 121.278 120.400 0.012 0.000 2.152 115 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 115 K C 2.340 178.958 176.600 0.030 0.000 1.048 115 K CA 2.096 58.393 56.287 0.017 0.000 0.933 115 K CB -1.247 31.261 32.500 0.013 0.000 0.721 115 K HN 0.458 nan 8.250 nan 0.000 0.447 116 K N 0.881 121.301 120.400 0.033 0.000 2.116 116 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 116 K C 2.125 178.762 176.600 0.062 0.000 1.052 116 K CA 1.576 57.889 56.287 0.043 0.000 0.952 116 K CB -0.471 32.051 32.500 0.038 0.000 0.729 116 K HN 0.652 nan 8.250 nan 0.000 0.446 117 E N 0.568 120.803 120.200 0.059 0.000 2.070 117 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 117 E C 1.978 178.636 176.600 0.098 0.000 1.004 117 E CA 2.044 58.490 56.400 0.077 0.000 0.805 117 E CB -0.924 28.805 29.700 0.048 0.000 0.744 117 E HN 0.580 nan 8.360 nan 0.000 0.451 118 C N 0.609 119.948 119.300 0.064 0.000 2.413 118 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 118 C C 2.501 177.570 174.990 0.130 0.000 1.236 118 C CA 1.111 60.178 59.018 0.083 0.000 1.735 118 C CB -1.072 26.693 27.740 0.042 0.000 2.031 118 C HN 0.543 nan 8.230 nan 0.000 0.474 119 E N 0.533 120.789 120.200 0.095 0.000 2.077 119 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 119 E C 2.115 178.777 176.600 0.103 0.000 0.989 119 E CA 1.243 57.693 56.400 0.085 0.000 0.800 119 E CB -0.180 29.554 29.700 0.056 0.000 0.746 119 E HN 0.675 nan 8.360 nan 0.000 0.452 120 E N -0.221 120.052 120.200 0.123 0.000 2.106 120 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 120 E C 1.825 178.540 176.600 0.192 0.000 0.984 120 E CA 0.757 57.236 56.400 0.132 0.000 0.806 120 E CB -0.125 29.654 29.700 0.132 0.000 0.750 120 E HN 0.259 nan 8.360 nan 0.000 0.458 121 Y N 2.065 122.428 120.300 0.105 0.000 2.128 121 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 121 Y C 2.155 178.116 175.900 0.101 0.000 1.154 121 Y CA 1.527 59.720 58.100 0.155 0.000 1.149 121 Y CB 0.141 38.693 38.460 0.154 0.000 0.976 121 Y HN -0.021 nan 8.280 nan 0.000 0.505 122 E N -0.240 120.068 120.200 0.179 0.000 2.106 122 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 122 E C 2.434 179.030 176.600 -0.007 0.000 0.984 122 E CA 1.569 58.002 56.400 0.055 0.000 0.806 122 E CB -0.240 29.504 29.700 0.074 0.000 0.750 122 E HN 0.557 nan 8.360 nan 0.000 0.458 123 K N 1.958 122.371 120.400 0.022 0.000 2.097 123 K HA -0.128 4.191 4.320 -0.000 0.000 0.205 123 K C 1.885 178.460 176.600 -0.042 0.000 1.050 123 K CA 1.532 57.814 56.287 -0.009 0.000 0.938 123 K CB -0.480 32.025 32.500 0.008 0.000 0.718 123 K HN 0.003 nan 8.250 nan 0.000 0.442 124 K N -0.141 120.254 120.400 -0.008 0.000 2.002 124 K HA -0.016 4.304 4.320 -0.000 0.000 0.209 124 K C 2.177 178.783 176.600 0.010 0.000 1.048 124 K CA 1.456 57.754 56.287 0.018 0.000 0.930 124 K CB -0.362 32.255 32.500 0.195 0.000 0.714 124 K HN 0.367 nan 8.250 nan 0.000 0.438 125 I N 1.328 121.782 120.570 -0.193 0.000 2.145 125 I HA -0.379 3.791 4.170 -0.000 0.000 0.244 125 I C 2.227 178.271 176.117 -0.122 0.000 1.075 125 I CA 1.634 62.691 61.300 -0.406 0.000 1.332 125 I CB -0.184 37.429 38.000 -0.646 0.000 1.033 125 I HN 0.183 nan 8.210 nan 0.000 0.410 126 K N 0.442 120.776 120.400 -0.109 0.000 2.057 126 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 126 K C 2.191 178.742 176.600 -0.082 0.000 1.049 126 K CA 1.855 58.100 56.287 -0.070 0.000 0.931 126 K CB -0.342 32.122 32.500 -0.059 0.000 0.714 126 K HN 0.420 nan 8.250 nan 0.000 0.440 127 S N 0.357 115.959 115.700 -0.164 0.000 2.465 127 S HA -0.130 4.340 4.470 -0.000 0.000 0.241 127 S C 1.436 175.816 174.600 -0.366 0.000 1.000 127 S CA 0.942 58.970 58.200 -0.288 0.000 0.964 127 S CB -0.346 62.604 63.200 -0.416 0.000 0.763 127 S HN 0.179 nan 8.310 nan 0.000 0.512 128 F N 1.579 121.527 119.950 -0.003 0.000 2.727 128 F HA 0.447 4.974 4.527 -0.000 0.000 0.302 128 F C 1.889 177.670 175.800 -0.033 0.000 1.097 128 F CA -0.418 57.583 58.000 0.002 0.000 1.330 128 F CB -0.156 38.866 39.000 0.037 0.000 1.084 128 F HN 0.353 nan 8.300 nan 0.000 0.578 129 G N 0.365 109.210 108.800 0.076 0.000 2.160 129 G HA2 0.132 4.092 3.960 -0.000 0.000 0.244 129 G HA3 0.132 4.092 3.960 -0.000 0.000 0.244 129 G C 0.562 175.460 174.900 -0.002 0.000 1.022 129 G CA 0.211 45.326 45.100 0.027 0.000 0.741 129 G HN 1.149 nan 8.290 nan 0.000 0.508 130 G N -1.262 107.527 108.800 -0.017 0.000 2.650 130 G HA2 0.246 4.206 3.960 -0.000 0.000 0.686 130 G HA3 0.246 4.206 3.960 -0.000 0.000 0.686 130 G C -0.222 174.610 174.900 -0.114 0.000 1.205 130 G CA -0.459 44.601 45.100 -0.066 0.000 0.781 130 G HN 1.090 nan 8.290 nan 0.000 0.648 131 I N 1.969 122.457 120.570 -0.137 0.000 2.692 131 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 131 I C 1.852 177.874 176.117 -0.158 0.000 1.159 131 I CA 0.265 61.466 61.300 -0.164 0.000 1.423 131 I CB 0.805 38.739 38.000 -0.112 0.000 1.380 131 I HN 0.707 nan 8.210 nan 0.000 0.580 132 M N 4.709 124.123 119.600 -0.310 0.000 2.357 132 M HA 0.069 4.549 4.480 -0.000 0.000 0.266 132 M C 0.017 176.248 176.300 -0.115 0.000 1.095 132 M CA 1.065 56.151 55.300 -0.358 0.000 1.156 132 M CB 0.261 32.317 32.600 -0.907 0.000 1.365 132 M HN 0.426 nan 8.290 nan 0.000 0.447 133 L N 0.106 121.316 121.223 -0.021 0.000 2.476 133 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 133 L C -1.998 174.972 176.870 0.168 0.000 0.965 133 L CA -0.437 54.506 54.840 0.173 0.000 0.845 133 L CB 1.369 43.632 42.059 0.341 0.000 1.259 133 L HN -0.112 nan 8.230 nan 0.000 0.403 134 F N 5.125 125.121 119.950 0.077 0.000 2.427 134 F HA 0.693 5.220 4.527 0.000 0.000 0.346 134 F C -0.402 175.427 175.800 0.049 0.000 1.120 134 F CA -0.634 57.405 58.000 0.065 0.000 1.033 134 F CB 1.745 40.757 39.000 0.020 0.000 1.126 134 F HN 0.236 nan 8.300 nan 0.000 0.462 135 V N 4.944 125.115 119.914 0.427 0.000 2.427 135 V HA 0.835 4.954 4.120 -0.000 0.000 0.286 135 V C 0.291 176.523 176.094 0.230 0.000 1.034 135 V CA -0.406 62.035 62.300 0.235 0.000 0.893 135 V CB 1.091 32.980 31.823 0.110 0.000 0.982 135 V HN 0.914 nan 8.190 nan 0.000 0.452 136 G N 2.187 111.036 108.800 0.083 0.000 2.733 136 G HA2 0.799 4.759 3.960 -0.000 0.000 0.288 136 G HA3 0.799 4.759 3.960 -0.000 0.000 0.288 136 G C -0.620 174.267 174.900 -0.022 0.000 1.373 136 G CA -0.294 44.816 45.100 0.017 0.000 0.895 136 G HN 1.040 nan 8.290 nan 0.000 0.479 137 G N -1.270 107.510 108.800 -0.035 0.000 2.658 137 G HA2 0.749 4.709 3.960 -0.000 0.000 0.292 137 G HA3 0.749 4.709 3.960 -0.000 0.000 0.292 137 G C -0.833 174.031 174.900 -0.060 0.000 1.320 137 G CA -0.706 44.369 45.100 -0.042 0.000 0.933 137 G HN 1.192 nan 8.290 nan 0.000 0.476 138 I N -1.629 118.893 120.570 -0.081 0.000 2.785 138 I HA 0.866 5.036 4.170 -0.000 0.000 0.302 138 I C 0.538 176.508 176.117 -0.245 0.000 1.069 138 I CA -1.227 59.988 61.300 -0.142 0.000 1.045 138 I CB 2.186 40.123 38.000 -0.105 0.000 1.236 138 I HN 0.660 nan 8.210 nan 0.000 0.429 139 G N 2.395 110.835 108.800 -0.600 0.000 2.562 139 G HA2 0.473 4.433 3.960 -0.000 0.000 0.275 139 G HA3 0.473 4.433 3.960 -0.000 0.000 0.275 139 G C -2.057 172.643 174.900 -0.334 0.000 1.196 139 G CA -1.403 43.273 45.100 -0.707 0.000 0.908 139 G HN 0.552 nan 8.290 nan 0.000 0.524 140 P HA -0.042 nan 4.420 nan 0.000 0.222 140 P C 0.925 178.240 177.300 0.025 0.000 1.147 140 P CA 1.222 64.303 63.100 -0.033 0.000 0.790 140 P CB 0.194 31.890 31.700 -0.006 0.000 0.780 141 D N -1.767 118.579 120.400 -0.090 0.000 2.325 141 D HA 0.127 4.767 4.640 -0.000 0.000 0.225 141 D C 1.318 177.522 176.300 -0.162 0.000 1.096 141 D CA 0.155 54.055 54.000 -0.167 0.000 0.844 141 D CB -1.067 39.604 40.800 -0.214 0.000 0.925 141 D HN 0.176 nan 8.370 nan 0.000 0.513 142 G N 1.040 109.845 108.800 0.008 0.000 2.148 142 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.254 142 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.254 142 G C 0.154 175.039 174.900 -0.025 0.000 0.981 142 G CA 0.395 45.559 45.100 0.105 0.000 0.670 142 G HN 0.860 nan 8.290 nan 0.000 0.528 143 H N -0.536 118.513 119.070 -0.035 0.000 2.707 143 H HA 0.623 5.179 4.556 -0.000 0.000 0.359 143 H C 0.300 175.587 175.328 -0.068 0.000 1.113 143 H CA -1.171 54.838 56.048 -0.066 0.000 1.422 143 H CB 0.615 30.323 29.762 -0.089 0.000 1.443 143 H HN 0.237 nan 8.280 nan 0.000 0.591 144 I N 3.313 123.966 120.570 0.139 0.000 2.359 144 I HA 0.422 4.592 4.170 -0.000 0.000 0.284 144 I C 0.893 177.020 176.117 0.017 0.000 1.018 144 I CA -0.041 61.291 61.300 0.053 0.000 1.173 144 I CB 0.476 38.448 38.000 -0.047 0.000 1.326 144 I HN 1.106 nan 8.210 nan 0.000 0.462 145 A N 5.594 128.414 122.820 -0.001 0.000 5.308 145 A HA -0.325 3.994 4.320 -0.000 0.000 0.321 145 A C 0.658 177.951 177.584 -0.485 0.000 1.849 145 A CA 1.783 53.633 52.037 -0.311 0.000 0.713 145 A CB -1.292 17.518 19.000 -0.316 0.000 1.360 145 A HN 0.605 nan 8.150 nan 0.000 0.384 146 F N 2.031 121.870 119.950 -0.184 0.000 2.773 146 F HA 0.199 4.726 4.527 -0.000 0.000 0.304 146 F C 1.101 176.811 175.800 -0.149 0.000 1.129 146 F CA 0.322 58.200 58.000 -0.204 0.000 1.378 146 F CB -0.115 38.772 39.000 -0.188 0.000 1.095 146 F HN 0.265 nan 8.300 nan 0.000 0.565 147 N N 2.202 120.911 118.700 0.014 0.000 2.482 147 N HA 0.104 4.844 4.740 -0.000 0.000 0.242 147 N C -0.051 175.464 175.510 0.009 0.000 1.100 147 N CA 0.164 53.220 53.050 0.009 0.000 0.946 147 N CB 0.533 39.018 38.487 -0.003 0.000 1.227 147 N HN 0.382 nan 8.380 nan 0.000 0.508 148 E N 1.501 121.692 120.200 -0.015 0.000 2.254 148 E HA 0.400 4.750 4.350 -0.000 0.000 0.258 148 E C -2.348 174.205 176.600 -0.077 0.000 1.033 148 E CA -2.072 54.309 56.400 -0.032 0.000 0.893 148 E CB 0.794 30.456 29.700 -0.064 0.000 1.204 148 E HN 0.204 nan 8.360 nan 0.000 0.425 149 P HA -0.030 nan 4.420 nan 0.000 0.264 149 P C 0.331 177.460 177.300 -0.284 0.000 1.183 149 P CA 1.157 64.098 63.100 -0.264 0.000 0.763 149 P CB 0.333 31.822 31.700 -0.351 0.000 0.807 150 G N 1.589 110.132 108.800 -0.428 0.000 2.195 150 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 150 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 150 G C 0.402 175.258 174.900 -0.073 0.000 0.984 150 G CA -0.031 44.821 45.100 -0.414 0.000 0.633 150 G HN 0.576 nan 8.290 nan 0.000 0.525 151 S N 0.251 115.920 115.700 -0.051 0.000 2.572 151 S HA 0.499 4.969 4.470 -0.000 0.000 0.279 151 S C 0.813 175.455 174.600 0.069 0.000 1.341 151 S CA 0.528 58.735 58.200 0.012 0.000 1.043 151 S CB 1.500 64.702 63.200 0.004 0.000 0.887 151 S HN 1.299 nan 8.310 nan 0.000 0.516 152 S N 2.451 118.190 115.700 0.066 0.000 2.531 152 S HA 0.157 4.627 4.470 -0.000 0.000 0.279 152 S C 0.759 175.396 174.600 0.061 0.000 1.305 152 S CA -0.734 57.511 58.200 0.074 0.000 1.058 152 S CB -0.155 63.075 63.200 0.049 0.000 0.899 152 S HN 0.613 nan 8.310 nan 0.000 0.493 153 L N 4.218 125.483 121.223 0.070 0.000 2.737 153 L HA 0.087 4.427 4.340 -0.000 0.000 0.246 153 L C 1.152 178.048 176.870 0.044 0.000 1.153 153 L CA 0.560 55.438 54.840 0.062 0.000 0.920 153 L CB -1.086 41.018 42.059 0.075 0.000 1.090 153 L HN 0.967 nan 8.230 nan 0.000 0.430 154 T N -5.007 109.569 114.554 0.037 0.000 3.948 154 T HA 0.145 4.495 4.350 -0.000 0.000 0.303 154 T C 0.279 174.995 174.700 0.026 0.000 0.942 154 T CA -0.366 61.752 62.100 0.029 0.000 1.028 154 T CB -0.125 68.759 68.868 0.026 0.000 1.154 154 T HN 0.127 nan 8.240 nan 0.000 0.471 155 S N 1.392 117.106 115.700 0.025 0.000 2.632 155 S HA 0.820 5.290 4.470 -0.000 0.000 0.267 155 S C 0.160 174.773 174.600 0.023 0.000 1.276 155 S CA -0.969 57.244 58.200 0.022 0.000 0.998 155 S CB 1.384 64.596 63.200 0.020 0.000 0.953 155 S HN 0.435 nan 8.310 nan 0.000 0.547 156 R N -0.112 120.403 120.500 0.026 0.000 3.084 156 R HA 0.539 4.878 4.340 -0.000 0.000 0.234 156 R C -0.381 175.945 176.300 0.043 0.000 1.433 156 R CA -0.888 55.234 56.100 0.037 0.000 1.053 156 R CB -0.537 29.785 30.300 0.038 0.000 1.449 156 R HN 0.714 nan 8.270 nan 0.000 0.505 157 T N 3.091 117.685 114.554 0.066 0.000 2.870 157 T HA 0.311 4.661 4.350 -0.000 0.000 0.300 157 T C 0.481 175.203 174.700 0.036 0.000 0.989 157 T CA -0.020 62.121 62.100 0.069 0.000 1.139 157 T CB 0.219 69.167 68.868 0.132 0.000 0.920 157 T HN 0.462 nan 8.240 nan 0.000 0.537 158 R N 1.679 122.183 120.500 0.007 0.000 2.728 158 R HA 0.477 4.817 4.340 -0.000 0.000 0.274 158 R C -1.630 174.647 176.300 -0.039 0.000 1.030 158 R CA -1.053 55.041 56.100 -0.009 0.000 0.876 158 R CB 0.785 31.082 30.300 -0.004 0.000 1.259 158 R HN 0.429 nan 8.270 nan 0.000 0.468 159 I N 1.537 122.082 120.570 -0.042 0.000 2.416 159 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 159 I C 0.318 176.386 176.117 -0.082 0.000 1.051 159 I CA 0.287 61.547 61.300 -0.067 0.000 1.375 159 I CB 1.095 39.065 38.000 -0.050 0.000 1.407 159 I HN 0.798 nan 8.210 nan 0.000 0.516 160 K N 3.968 124.287 120.400 -0.135 0.000 2.292 160 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 160 K C -0.366 176.121 176.600 -0.188 0.000 0.940 160 K CA -0.708 55.489 56.287 -0.150 0.000 0.811 160 K CB 1.329 33.731 32.500 -0.163 0.000 1.120 160 K HN 0.591 nan 8.250 nan 0.000 0.428 161 T N 3.552 118.030 114.554 -0.126 0.000 2.780 161 T HA 0.388 4.737 4.350 -0.000 0.000 0.294 161 T C 0.475 175.111 174.700 -0.107 0.000 0.949 161 T CA -0.412 61.624 62.100 -0.107 0.000 1.074 161 T CB -0.016 68.812 68.868 -0.066 0.000 0.910 161 T HN 0.456 nan 8.240 nan 0.000 0.501 162 L N 3.748 124.907 121.223 -0.105 0.000 2.426 162 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 162 L C 1.447 178.306 176.870 -0.018 0.000 1.169 162 L CA -0.775 54.032 54.840 -0.055 0.000 0.836 162 L CB -0.041 42.014 42.059 -0.006 0.000 1.112 162 L HN 0.702 nan 8.230 nan 0.000 0.465 163 T N -0.737 113.816 114.554 -0.002 0.000 2.907 163 T HA 0.240 4.590 4.350 -0.000 0.000 0.298 163 T C 1.152 175.857 174.700 0.008 0.000 1.017 163 T CA 0.044 62.141 62.100 -0.006 0.000 1.118 163 T CB 1.621 70.481 68.868 -0.014 0.000 0.948 163 T HN 0.707 nan 8.240 nan 0.000 0.531 164 Q N 1.931 121.731 119.800 0.001 0.000 2.242 164 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 164 Q C 1.747 177.755 176.000 0.014 0.000 0.992 164 Q CA 2.688 58.495 55.803 0.006 0.000 0.889 164 Q CB -1.381 27.357 28.738 -0.000 0.000 0.913 164 Q HN 0.932 nan 8.270 nan 0.000 0.422 165 D N -0.535 119.872 120.400 0.012 0.000 2.097 165 D HA -0.083 4.556 4.640 -0.000 0.000 0.195 165 D C 2.039 178.361 176.300 0.037 0.000 0.989 165 D CA 2.013 56.024 54.000 0.019 0.000 0.827 165 D CB -0.334 40.471 40.800 0.010 0.000 0.966 165 D HN 0.621 nan 8.370 nan 0.000 0.456 166 T N 0.529 115.112 114.554 0.049 0.000 2.904 166 T HA -0.000 4.350 4.350 -0.000 0.000 0.267 166 T C 2.175 176.937 174.700 0.104 0.000 1.059 166 T CA 0.298 62.451 62.100 0.088 0.000 1.137 166 T CB 0.014 68.963 68.868 0.134 0.000 0.879 166 T HN 0.160 nan 8.240 nan 0.000 0.467 167 I N 1.085 121.699 120.570 0.073 0.000 2.226 167 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 167 I C 1.657 177.801 176.117 0.045 0.000 1.100 167 I CA 0.875 62.209 61.300 0.057 0.000 1.374 167 I CB -0.507 37.510 38.000 0.028 0.000 1.057 167 I HN 0.275 nan 8.210 nan 0.000 0.413 178 V N -1.071 118.841 119.914 -0.003 0.000 3.219 178 V HA 0.339 4.459 4.120 -0.000 0.000 0.240 178 V C 1.673 177.758 176.094 -0.016 0.000 1.222 178 V CA 1.177 63.474 62.300 -0.006 0.000 1.181 178 V CB -1.020 30.802 31.823 -0.001 0.000 0.941 178 V HN 0.527 nan 8.190 nan 0.000 0.471 179 N N 0.988 119.678 118.700 -0.015 0.000 2.521 179 N HA 0.066 4.806 4.740 -0.000 0.000 0.188 179 N C 1.681 177.173 175.510 -0.030 0.000 1.146 179 N CA 1.428 54.465 53.050 -0.021 0.000 0.893 179 N CB -0.555 37.922 38.487 -0.015 0.000 0.975 179 N HN 0.840 nan 8.380 nan 0.000 0.451 180 K N -0.004 120.376 120.400 -0.033 0.000 2.128 180 K HA 0.397 4.717 4.320 -0.000 0.000 0.202 180 K C 1.201 177.745 176.600 -0.093 0.000 1.050 180 K CA 0.615 56.877 56.287 -0.042 0.000 0.966 180 K CB -0.793 31.696 32.500 -0.019 0.000 0.759 180 K HN 0.344 nan 8.250 nan 0.000 0.454 181 V N 2.917 122.764 119.914 -0.112 0.000 2.843 181 V HA 0.044 4.164 4.120 -0.000 0.000 0.305 181 V C -2.186 173.781 176.094 -0.213 0.000 1.120 181 V CA -0.920 61.260 62.300 -0.200 0.000 1.254 181 V CB 0.859 32.613 31.823 -0.115 0.000 0.901 181 V HN 0.462 nan 8.190 nan 0.000 0.503 182 P HA 0.320 nan 4.420 nan 0.000 0.275 182 P C 0.495 177.739 177.300 -0.094 0.000 1.227 182 P CA -0.116 62.855 63.100 -0.215 0.000 0.781 182 P CB 0.607 32.144 31.700 -0.271 0.000 0.906 183 K N 1.962 122.328 120.400 -0.058 0.000 2.167 183 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 183 K C 0.806 177.378 176.600 -0.048 0.000 1.052 183 K CA 1.284 57.547 56.287 -0.041 0.000 0.956 183 K CB -0.522 31.955 32.500 -0.039 0.000 0.735 183 K HN 0.541 nan 8.250 nan 0.000 0.451 184 N N -1.230 117.442 118.700 -0.045 0.000 2.328 184 N HA 0.682 5.422 4.740 -0.000 0.000 0.299 184 N C -1.252 174.195 175.510 -0.104 0.000 1.179 184 N CA -0.106 52.889 53.050 -0.091 0.000 0.793 184 N CB 2.132 40.575 38.487 -0.073 0.000 1.366 184 N HN 0.394 nan 8.380 nan 0.000 0.493 185 A N 0.845 123.505 122.820 -0.267 0.000 2.469 185 A HA 0.699 5.019 4.320 -0.000 0.000 0.299 185 A C -0.958 176.469 177.584 -0.260 0.000 1.098 185 A CA -0.615 51.211 52.037 -0.351 0.000 0.737 185 A CB 1.125 19.562 19.000 -0.937 0.000 1.312 185 A HN 0.524 nan 8.150 nan 0.000 0.414 186 L N 0.843 121.952 121.223 -0.190 0.000 2.325 186 L HA 0.728 5.067 4.340 -0.000 0.000 0.279 186 L C 0.331 177.116 176.870 -0.141 0.000 1.054 186 L CA -0.314 54.438 54.840 -0.146 0.000 0.804 186 L CB 1.804 43.788 42.059 -0.124 0.000 1.200 186 L HN 0.776 nan 8.230 nan 0.000 0.436 187 T N 1.543 116.049 114.554 -0.080 0.000 2.956 187 T HA 0.442 4.792 4.350 -0.000 0.000 0.312 187 T C -0.543 174.169 174.700 0.019 0.000 1.151 187 T CA -0.585 61.512 62.100 -0.005 0.000 1.024 187 T CB 1.475 70.394 68.868 0.086 0.000 1.140 187 T HN 0.398 nan 8.240 nan 0.000 0.473 188 V N 2.703 122.657 119.914 0.067 0.000 3.096 188 V HA 0.805 4.925 4.120 -0.000 0.000 0.306 188 V C 0.978 177.097 176.094 0.042 0.000 1.088 188 V CA 0.180 62.545 62.300 0.109 0.000 1.129 188 V CB 0.110 32.053 31.823 0.201 0.000 1.014 188 V HN 1.053 nan 8.190 nan 0.000 0.486 189 G N 1.018 109.840 108.800 0.037 0.000 2.522 189 G HA2 0.471 4.431 3.960 -0.000 0.000 0.304 189 G HA3 0.471 4.431 3.960 -0.000 0.000 0.304 189 G C 0.596 175.481 174.900 -0.024 0.000 1.210 189 G CA -0.696 44.410 45.100 0.010 0.000 0.960 189 G HN 0.653 nan 8.290 nan 0.000 0.497 190 I N 1.080 121.638 120.570 -0.020 0.000 2.179 190 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 190 I C 2.958 179.062 176.117 -0.022 0.000 1.088 190 I CA 1.806 63.085 61.300 -0.034 0.000 1.357 190 I CB -1.586 36.412 38.000 -0.005 0.000 1.051 190 I HN 0.598 nan 8.210 nan 0.000 0.409 191 G N 0.730 109.533 108.800 0.006 0.000 2.440 191 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 191 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 191 G C 1.643 176.558 174.900 0.024 0.000 1.154 191 G CA 1.652 46.765 45.100 0.022 0.000 0.767 191 G HN 0.380 nan 8.290 nan 0.000 0.552 192 T N 1.628 116.195 114.554 0.023 0.000 2.607 192 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 192 T C 2.371 177.094 174.700 0.039 0.000 1.049 192 T CA 1.432 63.560 62.100 0.046 0.000 1.162 192 T CB -0.296 68.620 68.868 0.079 0.000 0.863 192 T HN 0.274 nan 8.240 nan 0.000 0.424 193 I N 0.923 121.441 120.570 -0.087 0.000 2.163 193 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 193 I C 2.609 178.694 176.117 -0.053 0.000 1.085 193 I CA 1.237 62.391 61.300 -0.244 0.000 1.347 193 I CB -0.445 37.231 38.000 -0.539 0.000 1.044 193 I HN 0.208 nan 8.210 nan 0.000 0.408 194 M N -0.284 119.319 119.600 0.005 0.000 2.374 194 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 194 M C 1.423 177.864 176.300 0.234 0.000 1.067 194 M CA 1.338 56.731 55.300 0.155 0.000 1.103 194 M CB -1.027 31.658 32.600 0.141 0.000 1.402 194 M HN 0.214 nan 8.290 nan 0.000 0.444 195 D N 0.896 121.375 120.400 0.132 0.000 2.263 195 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 195 D C 0.475 176.860 176.300 0.143 0.000 0.971 195 D CA 0.412 54.476 54.000 0.107 0.000 0.867 195 D CB -0.042 40.791 40.800 0.056 0.000 0.929 195 D HN 0.200 nan 8.370 nan 0.000 0.492 196 S N 0.717 116.541 115.700 0.207 0.000 2.558 196 S HA -0.043 4.427 4.470 -0.000 0.000 0.287 196 S C 1.378 176.131 174.600 0.255 0.000 1.321 196 S CA -0.152 58.173 58.200 0.208 0.000 1.048 196 S CB 1.009 64.361 63.200 0.254 0.000 0.844 196 S HN 0.179 nan 8.310 nan 0.000 0.512 197 Q N 0.732 120.611 119.800 0.132 0.000 2.170 197 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 197 Q C 0.710 176.850 176.000 0.233 0.000 0.976 197 Q CA 1.188 57.060 55.803 0.116 0.000 0.858 197 Q CB 0.184 28.935 28.738 0.022 0.000 0.907 197 Q HN 0.771 nan 8.270 nan 0.000 0.433 198 E N -0.753 119.591 120.200 0.239 0.000 2.366 198 E HA 0.430 4.780 4.350 -0.000 0.000 0.278 198 E C -1.791 174.892 176.600 0.138 0.000 0.923 198 E CA -0.598 55.955 56.400 0.255 0.000 0.761 198 E CB 2.076 31.906 29.700 0.216 0.000 1.231 198 E HN -0.158 nan 8.360 nan 0.000 0.443 199 V N 4.006 123.922 119.914 0.004 0.000 2.531 199 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 199 V C -0.910 175.181 176.094 -0.004 0.000 1.034 199 V CA -0.813 61.447 62.300 -0.065 0.000 0.865 199 V CB 1.534 33.154 31.823 -0.339 0.000 0.995 199 V HN 0.630 nan 8.190 nan 0.000 0.424 200 L N 6.491 127.743 121.223 0.049 0.000 2.356 200 L HA 0.708 5.048 4.340 -0.000 0.000 0.277 200 L C -1.035 175.838 176.870 0.005 0.000 0.996 200 L CA -0.016 54.842 54.840 0.029 0.000 0.822 200 L CB 1.448 43.555 42.059 0.081 0.000 1.256 200 L HN 0.451 nan 8.230 nan 0.000 0.413 201 I N 6.422 126.969 120.570 -0.039 0.000 2.406 201 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 201 I C -0.205 175.876 176.117 -0.061 0.000 0.999 201 I CA -0.401 60.867 61.300 -0.053 0.000 1.124 201 I CB 1.637 39.592 38.000 -0.075 0.000 1.289 201 I HN 0.591 nan 8.210 nan 0.000 0.441 202 I N 6.438 126.979 120.570 -0.048 0.000 2.331 202 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 202 I C -0.296 175.795 176.117 -0.043 0.000 0.998 202 I CA -0.676 60.594 61.300 -0.050 0.000 1.267 202 I CB 1.541 39.516 38.000 -0.041 0.000 1.386 202 I HN 0.180 nan 8.210 nan 0.000 0.476 203 V N 5.943 125.827 119.914 -0.051 0.000 2.531 203 V HA 0.512 4.632 4.120 -0.000 0.000 0.301 203 V C -0.552 175.531 176.094 -0.018 0.000 1.034 203 V CA -0.716 61.560 62.300 -0.041 0.000 0.865 203 V CB 1.728 33.511 31.823 -0.067 0.000 0.995 203 V HN 0.881 nan 8.190 nan 0.000 0.424 204 N N 2.899 121.604 118.700 0.008 0.000 2.235 204 N HA 0.739 5.479 4.740 -0.000 0.000 0.293 204 N C -0.283 175.204 175.510 -0.038 0.000 1.083 204 N CA 0.315 53.379 53.050 0.023 0.000 0.801 204 N CB 2.603 41.201 38.487 0.184 0.000 1.559 204 N HN 1.377 nan 8.380 nan 0.000 0.472 205 G N 0.883 109.628 108.800 -0.091 0.000 2.690 205 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 205 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 205 G C 0.338 175.144 174.900 -0.158 0.000 1.277 205 G CA -0.364 44.650 45.100 -0.143 0.000 0.799 205 G HN 0.796 nan 8.290 nan 0.000 0.613 206 H N 1.306 120.304 119.070 -0.120 0.000 2.390 206 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 206 H C 2.607 177.896 175.328 -0.066 0.000 1.106 206 H CA 2.042 58.009 56.048 -0.135 0.000 1.297 206 H CB 0.082 29.734 29.762 -0.185 0.000 1.375 206 H HN 0.668 nan 8.280 nan 0.000 0.509 207 N N 1.320 120.058 118.700 0.063 0.000 2.459 207 N HA -0.113 4.626 4.740 -0.000 0.000 0.181 207 N C 1.037 176.566 175.510 0.032 0.000 1.046 207 N CA 0.673 53.748 53.050 0.042 0.000 0.904 207 N CB 0.011 38.510 38.487 0.021 0.000 0.964 207 N HN 0.154 nan 8.380 nan 0.000 0.444 208 K N 0.149 120.554 120.400 0.009 0.000 2.404 208 K HA 0.292 4.611 4.320 -0.000 0.000 0.194 208 K C 1.595 178.206 176.600 0.018 0.000 1.023 208 K CA 0.418 56.709 56.287 0.006 0.000 1.094 208 K CB 0.090 32.575 32.500 -0.024 0.000 0.841 208 K HN 0.272 nan 8.250 nan 0.000 0.523 209 A N 1.636 124.476 122.820 0.033 0.000 1.902 209 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 209 A C 2.314 179.917 177.584 0.032 0.000 1.181 209 A CA 1.412 53.474 52.037 0.042 0.000 0.623 209 A CB -0.343 18.717 19.000 0.101 0.000 0.818 209 A HN 0.256 nan 8.150 nan 0.000 0.443 210 R N -0.517 120.018 120.500 0.058 0.000 2.075 210 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 210 R C 2.333 178.628 176.300 -0.008 0.000 1.126 210 R CA 1.307 57.435 56.100 0.047 0.000 0.963 210 R CB -0.377 30.000 30.300 0.129 0.000 0.858 210 R HN 0.448 nan 8.270 nan 0.000 0.435 211 A N 1.085 123.955 122.820 0.084 0.000 1.902 211 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 211 A C 2.011 179.589 177.584 -0.010 0.000 1.181 211 A CA 1.229 53.330 52.037 0.106 0.000 0.623 211 A CB -0.632 18.484 19.000 0.192 0.000 0.818 211 A HN 0.364 nan 8.150 nan 0.000 0.443 212 L N 0.170 121.377 121.223 -0.028 0.000 2.046 212 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 212 L C 2.340 179.144 176.870 -0.110 0.000 1.077 212 L CA 2.623 57.424 54.840 -0.065 0.000 0.747 212 L CB -0.574 41.447 42.059 -0.064 0.000 0.896 212 L HN 0.517 nan 8.230 nan 0.000 0.432 213 K N -1.591 118.726 120.400 -0.138 0.000 2.057 213 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 213 K C 2.080 178.464 176.600 -0.360 0.000 1.049 213 K CA 1.945 58.097 56.287 -0.224 0.000 0.931 213 K CB -0.246 32.108 32.500 -0.243 0.000 0.714 213 K HN 0.468 nan 8.250 nan 0.000 0.440 214 H N -0.210 118.597 119.070 -0.438 0.000 2.389 214 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 214 H C 1.940 177.112 175.328 -0.260 0.000 1.081 214 H CA 1.580 57.305 56.048 -0.538 0.000 1.345 214 H CB -0.128 28.882 29.762 -1.253 0.000 1.393 214 H HN 0.406 nan 8.280 nan 0.000 0.520 215 A N 0.289 123.071 122.820 -0.064 0.000 1.940 215 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 215 A C 2.204 179.757 177.584 -0.052 0.000 1.176 215 A CA 1.769 53.791 52.037 -0.026 0.000 0.631 215 A CB -0.388 18.592 19.000 -0.033 0.000 0.814 215 A HN 0.404 nan 8.150 nan 0.000 0.446 216 I N -2.432 118.085 120.570 -0.087 0.000 3.194 216 I HA 0.005 4.175 4.170 -0.000 0.000 0.271 216 I C 2.209 178.311 176.117 -0.025 0.000 1.150 216 I CA 0.635 61.898 61.300 -0.061 0.000 1.440 216 I CB -0.036 37.903 38.000 -0.101 0.000 1.276 216 I HN 0.289 nan 8.210 nan 0.000 0.457 217 E N 0.345 120.493 120.200 -0.085 0.000 2.307 217 E HA 0.060 4.409 4.350 -0.000 0.000 0.195 217 E C 0.291 176.822 176.600 -0.115 0.000 0.975 217 E CA 0.207 56.556 56.400 -0.086 0.000 0.878 217 E CB 0.604 30.234 29.700 -0.117 0.000 0.845 217 E HN 0.146 nan 8.360 nan 0.000 0.488 218 K N 0.748 121.046 120.400 -0.170 0.000 2.148 218 K HA 0.336 4.656 4.320 -0.000 0.000 0.239 218 K C 0.424 176.995 176.600 -0.048 0.000 1.018 218 K CA -0.442 55.755 56.287 -0.150 0.000 0.923 218 K CB 0.678 33.010 32.500 -0.281 0.000 1.117 218 K HN 0.008 nan 8.250 nan 0.000 0.477 219 G N -0.213 108.585 108.800 -0.002 0.000 2.606 219 G HA2 0.222 4.182 3.960 -0.000 0.000 0.252 219 G HA3 0.222 4.182 3.960 -0.000 0.000 0.252 219 G C -0.362 174.582 174.900 0.073 0.000 1.206 219 G CA -0.634 44.486 45.100 0.034 0.000 0.861 219 G HN 0.222 nan 8.290 nan 0.000 0.561 220 V N 2.192 122.149 119.914 0.073 0.000 2.539 220 V HA 0.021 4.141 4.120 -0.000 0.000 0.300 220 V C 0.370 176.541 176.094 0.128 0.000 1.019 220 V CA 0.281 62.639 62.300 0.095 0.000 1.160 220 V CB 0.149 32.015 31.823 0.070 0.000 0.901 220 V HN 0.746 nan 8.190 nan 0.000 0.481 221 N N 2.985 121.800 118.700 0.191 0.000 2.455 221 N HA 0.194 4.934 4.740 -0.000 0.000 0.285 221 N C 0.494 176.192 175.510 0.313 0.000 1.080 221 N CA -0.571 52.638 53.050 0.266 0.000 0.932 221 N CB 1.590 40.299 38.487 0.371 0.000 1.610 221 N HN 0.837 nan 8.380 nan 0.000 0.493 222 H N 2.093 121.217 119.070 0.089 0.000 2.559 222 H HA 0.112 4.668 4.556 0.000 0.000 0.273 222 H C 0.764 176.083 175.328 -0.015 0.000 1.000 222 H CA 0.394 56.467 56.048 0.041 0.000 1.195 222 H CB 0.386 30.159 29.762 0.019 0.000 1.368 222 H HN 0.290 nan 8.280 nan 0.000 0.592 223 M N 0.030 119.580 119.600 -0.084 0.000 2.506 223 M HA 0.031 4.511 4.480 -0.000 0.000 0.260 223 M C -0.591 175.337 176.300 -0.619 0.000 1.104 223 M CA 0.392 55.430 55.300 -0.437 0.000 1.112 223 M CB -0.520 31.827 32.600 -0.422 0.000 1.401 223 M HN 0.423 nan 8.290 nan 0.000 0.473 224 W N -0.031 121.239 121.300 -0.050 0.000 2.485 224 W HA 0.349 5.009 4.660 -0.001 0.000 0.297 224 W C 1.160 177.677 176.519 -0.003 0.000 0.999 224 W CA -0.538 56.780 57.345 -0.045 0.000 1.512 224 W CB 0.019 29.457 29.460 -0.037 0.000 1.322 224 W HN -0.096 nan 8.180 nan 0.000 0.419 225 T N 1.560 116.187 114.554 0.121 0.000 2.699 225 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 225 T C 1.790 176.543 174.700 0.088 0.000 1.036 225 T CA 1.586 63.736 62.100 0.082 0.000 1.147 225 T CB -0.137 68.756 68.868 0.041 0.000 0.862 225 T HN 0.404 nan 8.240 nan 0.000 0.446 226 I N 1.945 122.574 120.570 0.098 0.000 2.530 226 I HA -0.154 4.016 4.170 -0.000 0.000 0.257 226 I C 2.302 178.459 176.117 0.066 0.000 1.179 226 I CA 1.276 62.610 61.300 0.057 0.000 1.440 226 I CB -0.368 37.660 38.000 0.047 0.000 1.087 226 I HN 0.245 nan 8.210 nan 0.000 0.440 227 S N 0.516 116.287 115.700 0.120 0.000 2.481 227 S HA 0.010 4.479 4.470 -0.000 0.000 0.231 227 S C 2.213 176.863 174.600 0.084 0.000 0.996 227 S CA 0.525 58.787 58.200 0.104 0.000 0.942 227 S CB -0.827 62.464 63.200 0.151 0.000 0.768 227 S HN 0.501 nan 8.310 nan 0.000 0.520 228 A N 1.550 124.418 122.820 0.080 0.000 2.076 228 A HA 0.048 4.368 4.320 -0.000 0.000 0.220 228 A C 2.004 179.626 177.584 0.064 0.000 1.160 228 A CA 1.214 53.291 52.037 0.067 0.000 0.653 228 A CB -0.737 18.296 19.000 0.055 0.000 0.801 228 A HN 0.499 nan 8.150 nan 0.000 0.455 229 L N -0.115 121.135 121.223 0.046 0.000 2.265 229 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 229 L C 2.484 179.405 176.870 0.086 0.000 1.117 229 L CA 1.649 56.519 54.840 0.049 0.000 0.782 229 L CB -0.964 41.091 42.059 -0.006 0.000 0.914 229 L HN 0.514 nan 8.230 nan 0.000 0.441 230 Q N -0.990 118.853 119.800 0.071 0.000 2.297 230 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 230 Q C 1.924 177.973 176.000 0.082 0.000 0.981 230 Q CA 1.110 56.958 55.803 0.075 0.000 0.876 230 Q CB -0.167 28.609 28.738 0.063 0.000 0.921 230 Q HN 0.476 nan 8.270 nan 0.000 0.446 231 L N -0.739 120.536 121.223 0.087 0.000 2.529 231 L HA 0.069 4.409 4.340 -0.000 0.000 0.223 231 L C 1.202 178.125 176.870 0.088 0.000 1.113 231 L CA -0.128 54.757 54.840 0.075 0.000 0.861 231 L CB -0.031 42.066 42.059 0.063 0.000 1.012 231 L HN 0.256 nan 8.230 nan 0.000 0.461 232 H N 1.048 120.135 119.070 0.029 0.000 2.629 232 H HA 0.062 4.618 4.556 -0.000 0.000 0.357 232 H C 0.413 175.763 175.328 0.037 0.000 1.121 232 H CA 0.467 56.533 56.048 0.030 0.000 1.406 232 H CB 1.266 31.044 29.762 0.027 0.000 1.456 232 H HN 0.016 nan 8.280 nan 0.000 0.579 233 K N 1.873 122.050 120.400 -0.373 0.000 2.366 233 K HA -0.058 4.262 4.320 -0.000 0.000 0.198 233 K C 0.183 176.793 176.600 0.017 0.000 1.044 233 K CA 0.448 56.647 56.287 -0.147 0.000 0.973 233 K CB 0.322 32.708 32.500 -0.189 0.000 0.767 233 K HN 0.350 nan 8.250 nan 0.000 0.475 234 N N 0.206 119.033 118.700 0.211 0.000 2.824 234 N HA 0.185 4.925 4.740 -0.000 0.000 0.224 234 N C -2.058 173.666 175.510 0.357 0.000 1.418 234 N CA -0.150 53.065 53.050 0.276 0.000 0.743 234 N CB 1.056 39.666 38.487 0.206 0.000 1.395 234 N HN 0.026 nan 8.380 nan 0.000 0.548 235 A N 2.010 124.972 122.820 0.236 0.000 2.342 235 A HA 0.853 5.173 4.320 -0.000 0.000 0.323 235 A C -0.650 176.957 177.584 0.038 0.000 1.125 235 A CA -0.449 51.640 52.037 0.088 0.000 0.785 235 A CB 0.700 19.730 19.000 0.050 0.000 1.221 235 A HN 0.426 nan 8.150 nan 0.000 0.463 236 I N 2.150 122.713 120.570 -0.012 0.000 2.545 236 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 236 I C -0.799 175.249 176.117 -0.115 0.000 1.040 236 I CA -0.321 60.943 61.300 -0.061 0.000 1.068 236 I CB 2.099 40.069 38.000 -0.050 0.000 1.251 236 I HN 0.498 nan 8.210 nan 0.000 0.424 237 I N 5.895 126.352 120.570 -0.189 0.000 2.465 237 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 237 I C -0.887 175.057 176.117 -0.288 0.000 1.014 237 I CA -0.984 60.192 61.300 -0.208 0.000 1.093 237 I CB 2.322 40.190 38.000 -0.220 0.000 1.267 237 I HN 0.203 nan 8.210 nan 0.000 0.431 238 V N 5.628 125.387 119.914 -0.259 0.000 2.448 238 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 238 V C -0.548 175.411 176.094 -0.226 0.000 1.025 238 V CA 0.058 62.152 62.300 -0.343 0.000 0.859 238 V CB 1.892 33.496 31.823 -0.364 0.000 0.988 238 V HN 0.813 nan 8.190 nan 0.000 0.431 239 S N 4.595 120.158 115.700 -0.228 0.000 2.548 239 S HA 0.591 5.061 4.470 -0.000 0.000 0.286 239 S C -0.908 173.614 174.600 -0.129 0.000 1.098 239 S CA -0.697 57.413 58.200 -0.150 0.000 0.930 239 S CB 1.682 64.797 63.200 -0.142 0.000 1.070 239 S HN 1.017 nan 8.310 nan 0.000 0.480 240 D N 2.373 122.724 120.400 -0.082 0.000 2.433 240 D HA 0.217 4.857 4.640 -0.000 0.000 0.255 240 D C 0.959 177.224 176.300 -0.058 0.000 1.226 240 D CA -0.509 53.453 54.000 -0.062 0.000 1.015 240 D CB 0.464 41.249 40.800 -0.024 0.000 1.091 240 D HN 0.594 nan 8.370 nan 0.000 0.527 241 K N -0.528 119.851 120.400 -0.034 0.000 2.057 241 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 241 K C 1.505 178.130 176.600 0.042 0.000 1.050 241 K CA 0.748 57.048 56.287 0.022 0.000 0.935 241 K CB -0.058 32.480 32.500 0.063 0.000 0.715 241 K HN 0.247 nan 8.250 nan 0.000 0.439 242 N N 0.952 119.552 118.700 -0.167 0.000 2.149 242 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 242 N C 1.464 176.740 175.510 -0.390 0.000 1.019 242 N CA 1.449 54.122 53.050 -0.628 0.000 0.857 242 N CB -0.360 37.567 38.487 -0.933 0.000 0.997 242 N HN 0.297 nan 8.380 nan 0.000 0.426 243 A N -0.027 122.687 122.820 -0.176 0.000 2.168 243 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 243 A C 1.967 179.550 177.584 -0.001 0.000 1.152 243 A CA 1.511 53.498 52.037 -0.082 0.000 0.716 243 A CB -0.664 18.291 19.000 -0.074 0.000 0.794 243 A HN 0.459 nan 8.150 nan 0.000 0.465 244 T N -4.866 109.721 114.554 0.055 0.000 3.129 244 T HA 0.039 4.389 4.350 -0.000 0.000 0.251 244 T C 1.289 176.075 174.700 0.142 0.000 1.117 244 T CA 0.248 62.389 62.100 0.067 0.000 1.034 244 T CB -0.617 68.267 68.868 0.027 0.000 0.968 244 T HN 0.326 nan 8.240 nan 0.000 0.526 245 Y N 2.103 122.397 120.300 -0.011 0.000 2.483 245 Y HA 0.074 4.624 4.550 -0.000 0.000 0.291 245 Y C 2.302 178.215 175.900 0.021 0.000 1.143 245 Y CA 0.570 58.693 58.100 0.039 0.000 1.289 245 Y CB -0.088 38.459 38.460 0.144 0.000 0.983 245 Y HN 0.390 nan 8.280 nan 0.000 0.556 246 E N -0.464 119.814 120.200 0.130 0.000 2.481 246 E HA 0.122 4.471 4.350 -0.000 0.000 0.198 246 E C 0.247 176.836 176.600 -0.018 0.000 1.027 246 E CA 0.055 56.481 56.400 0.043 0.000 0.900 246 E CB 0.306 30.022 29.700 0.027 0.000 0.993 246 E HN 0.343 nan 8.360 nan 0.000 0.482 247 L N 1.360 122.574 121.223 -0.015 0.000 2.453 247 L HA 0.157 4.497 4.340 -0.000 0.000 0.261 247 L C 0.776 177.626 176.870 -0.033 0.000 1.179 247 L CA -0.114 54.708 54.840 -0.029 0.000 0.813 247 L CB 0.490 42.543 42.059 -0.011 0.000 1.110 247 L HN -0.268 nan 8.230 nan 0.000 0.466 248 K N 0.394 120.777 120.400 -0.029 0.000 2.270 248 K HA 0.098 4.417 4.320 -0.000 0.000 0.276 248 K C 0.977 177.566 176.600 -0.018 0.000 1.023 248 K CA -0.500 55.768 56.287 -0.031 0.000 0.955 248 K CB 1.525 34.004 32.500 -0.035 0.000 0.975 248 K HN 0.332 nan 8.250 nan 0.000 0.471 249 V N 2.706 122.602 119.914 -0.031 0.000 2.278 249 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 249 V C 2.191 178.285 176.094 0.001 0.000 1.062 249 V CA 2.515 64.800 62.300 -0.024 0.000 1.038 249 V CB -0.846 30.956 31.823 -0.034 0.000 0.646 249 V HN 1.149 nan 8.190 nan 0.000 0.447 250 G N -1.025 107.771 108.800 -0.006 0.000 2.442 250 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 250 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 250 G C 1.660 176.583 174.900 0.039 0.000 1.141 250 G CA 1.566 46.666 45.100 0.002 0.000 0.763 250 G HN 0.487 nan 8.290 nan 0.000 0.554 251 T N 0.732 115.317 114.554 0.052 0.000 2.684 251 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 251 T C 2.542 177.409 174.700 0.278 0.000 1.036 251 T CA 1.301 63.497 62.100 0.161 0.000 1.148 251 T CB -0.326 68.634 68.868 0.154 0.000 0.863 251 T HN 0.064 nan 8.240 nan 0.000 0.436 252 V N 1.735 121.748 119.914 0.165 0.000 2.255 252 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 252 V C 2.710 178.877 176.094 0.120 0.000 1.051 252 V CA 1.650 64.033 62.300 0.138 0.000 1.018 252 V CB -0.522 31.331 31.823 0.050 0.000 0.641 252 V HN 0.419 nan 8.190 nan 0.000 0.445 253 E N -0.703 119.545 120.200 0.079 0.000 2.118 253 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 253 E C 2.007 178.642 176.600 0.059 0.000 0.992 253 E CA 1.648 58.079 56.400 0.053 0.000 0.804 253 E CB -0.512 29.210 29.700 0.036 0.000 0.741 253 E HN 0.770 nan 8.360 nan 0.000 0.458 254 Y N 0.382 120.638 120.300 -0.074 0.000 2.145 254 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 254 Y C 2.073 177.823 175.900 -0.251 0.000 1.145 254 Y CA 1.562 59.542 58.100 -0.199 0.000 1.148 254 Y CB -0.480 37.786 38.460 -0.323 0.000 0.981 254 Y HN -0.084 nan 8.280 nan 0.000 0.507 255 F N 0.294 120.229 119.950 -0.026 0.000 2.259 255 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 255 F C 2.119 177.838 175.800 -0.136 0.000 1.088 255 F CA 1.211 59.132 58.000 -0.132 0.000 1.358 255 F CB -0.684 38.289 39.000 -0.046 0.000 1.040 255 F HN 0.080 nan 8.300 nan 0.000 0.505 256 N N 0.426 119.163 118.700 0.063 0.000 2.084 256 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 256 N C 1.625 177.118 175.510 -0.028 0.000 1.030 256 N CA 1.679 54.734 53.050 0.008 0.000 0.849 256 N CB -0.785 37.708 38.487 0.009 0.000 1.012 256 N HN 0.302 nan 8.380 nan 0.000 0.423 257 D N 0.537 120.897 120.400 -0.068 0.000 2.123 257 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 257 D C 1.962 178.194 176.300 -0.114 0.000 0.992 257 D CA 0.863 54.811 54.000 -0.087 0.000 0.833 257 D CB -0.161 40.571 40.800 -0.113 0.000 0.954 257 D HN 0.232 nan 8.370 nan 0.000 0.455 258 I N 0.405 120.851 120.570 -0.207 0.000 2.208 258 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 258 I C 2.318 178.414 176.117 -0.035 0.000 1.097 258 I CA 1.045 62.242 61.300 -0.173 0.000 1.363 258 I CB -0.285 37.570 38.000 -0.242 0.000 1.051 258 I HN 0.105 nan 8.210 nan 0.000 0.413 259 E N 0.880 121.078 120.200 -0.003 0.000 2.058 259 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 259 E C 2.274 178.935 176.600 0.101 0.000 0.997 259 E CA 1.310 57.737 56.400 0.045 0.000 0.801 259 E CB -0.303 29.403 29.700 0.011 0.000 0.746 259 E HN 0.516 nan 8.360 nan 0.000 0.450 260 R N 0.703 121.253 120.500 0.083 0.000 2.073 260 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 260 R C 2.356 178.727 176.300 0.118 0.000 1.134 260 R CA 1.023 57.208 56.100 0.141 0.000 0.952 260 R CB -0.156 30.196 30.300 0.087 0.000 0.850 260 R HN 0.024 nan 8.270 nan 0.000 0.433 261 K N 0.587 121.014 120.400 0.046 0.000 2.097 261 K HA -0.137 4.182 4.320 -0.000 0.000 0.206 261 K C 1.724 178.350 176.600 0.044 0.000 1.049 261 K CA 1.297 57.596 56.287 0.020 0.000 0.933 261 K CB -0.369 32.119 32.500 -0.019 0.000 0.717 261 K HN 0.134 nan 8.250 nan 0.000 0.442 262 N N 0.871 119.618 118.700 0.078 0.000 2.106 262 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 262 N C 1.616 177.234 175.510 0.180 0.000 1.029 262 N CA 0.875 53.991 53.050 0.110 0.000 0.848 262 N CB -0.260 38.298 38.487 0.117 0.000 1.007 262 N HN 0.044 nan 8.380 nan 0.000 0.423 263 F N 1.124 121.095 119.950 0.034 0.000 2.161 263 F HA 0.009 4.535 4.527 -0.000 0.000 0.300 263 F C 0.714 176.529 175.800 0.025 0.000 1.089 263 F CA 1.163 59.186 58.000 0.038 0.000 1.282 263 F CB -0.339 38.686 39.000 0.042 0.000 1.010 263 F HN 0.109 nan 8.300 nan 0.000 0.485 264 N N 0.922 119.561 118.700 -0.102 0.000 2.321 264 N HA 0.001 4.741 4.740 -0.000 0.000 0.242 264 N C 0.725 176.178 175.510 -0.094 0.000 1.141 264 N CA 0.339 53.264 53.050 -0.208 0.000 0.864 264 N CB -0.696 37.682 38.487 -0.181 0.000 1.100 264 N HN 0.447 nan 8.380 nan 0.000 0.510 265 N N 0.843 119.519 118.700 -0.040 0.000 2.467 265 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 265 N C -0.550 174.947 175.510 -0.022 0.000 1.106 265 N CA 0.367 53.406 53.050 -0.017 0.000 0.892 265 N CB 0.007 38.501 38.487 0.012 0.000 0.969 265 N HN -0.094 nan 8.380 nan 0.000 0.454 266 D N -0.260 120.117 120.400 -0.040 0.000 2.775 266 D HA -0.138 4.502 4.640 -0.000 0.000 0.235 266 D C -0.663 175.631 176.300 -0.010 0.000 1.120 266 D CA 0.613 54.594 54.000 -0.032 0.000 0.708 266 D CB -1.447 39.334 40.800 -0.031 0.000 1.084 266 D HN 0.414 nan 8.370 nan 0.000 0.434 267 L N 0.000 121.225 121.223 0.004 0.000 2.949 267 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 267 L CA 0.000 54.852 54.840 0.019 0.000 0.813 267 L CB 0.000 42.074 42.059 0.025 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502