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 1wbw_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPPL DATA SEQUENCE DQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.625 176.600 0.041 0.000 1.382 4 E CA 0.000 56.416 56.400 0.027 0.000 0.976 4 E CB 0.000 29.710 29.700 0.016 0.000 0.812 5 R N 3.998 124.536 120.500 0.064 0.000 2.401 5 R HA 0.378 4.717 4.340 -0.002 0.000 0.299 5 R C -1.741 174.613 176.300 0.090 0.000 1.064 5 R CA -1.060 55.104 56.100 0.107 0.000 1.000 5 R CB 0.300 30.683 30.300 0.137 0.000 0.973 5 R HN 0.397 nan 8.270 nan 0.000 0.438 6 P HA 0.120 nan 4.420 nan 0.000 0.275 6 P C -0.823 176.496 177.300 0.032 0.000 1.266 6 P CA -0.370 62.703 63.100 -0.046 0.000 0.793 6 P CB 0.625 32.191 31.700 -0.223 0.000 1.074 7 T N 0.825 115.369 114.554 -0.016 0.000 2.889 7 T HA 0.413 4.762 4.350 -0.002 0.000 0.291 7 T C -0.134 174.572 174.700 0.010 0.000 0.995 7 T CA 0.239 62.392 62.100 0.089 0.000 1.092 7 T CB -0.092 68.810 68.868 0.058 0.000 0.954 7 T HN 0.119 nan 8.240 nan 0.000 0.506 8 F N 2.100 122.065 119.950 0.025 0.000 2.470 8 F HA 0.588 5.115 4.527 -0.001 0.000 0.329 8 F C -0.060 175.820 175.800 0.134 0.000 1.072 8 F CA -1.140 56.870 58.000 0.018 0.000 0.989 8 F CB 1.201 40.177 39.000 -0.040 0.000 1.193 8 F HN 0.581 nan 8.300 nan 0.000 0.481 9 Y N -0.310 120.073 120.300 0.139 0.000 2.570 9 Y HA 0.791 5.340 4.550 -0.002 0.000 0.345 9 Y C -1.006 174.987 175.900 0.155 0.000 1.014 9 Y CA -1.871 56.301 58.100 0.120 0.000 1.063 9 Y CB 1.205 39.704 38.460 0.065 0.000 1.272 9 Y HN 0.607 nan 8.280 nan 0.000 0.477 10 R N 2.325 122.919 120.500 0.157 0.000 2.562 10 R HA 0.540 4.878 4.340 -0.002 0.000 0.298 10 R C -1.495 174.889 176.300 0.140 0.000 0.961 10 R CA -0.623 55.539 56.100 0.104 0.000 0.881 10 R CB 1.458 31.833 30.300 0.126 0.000 1.159 10 R HN 1.011 nan 8.270 nan 0.000 0.450 11 Q N 1.850 121.728 119.800 0.130 0.000 2.426 11 Q HA 0.220 4.559 4.340 -0.002 0.000 0.278 11 Q C -1.685 174.411 176.000 0.161 0.000 1.007 11 Q CA -1.000 54.889 55.803 0.143 0.000 0.850 11 Q CB 1.803 30.626 28.738 0.142 0.000 1.427 11 Q HN 0.598 nan 8.270 nan 0.000 0.391 12 E N 2.266 122.543 120.200 0.128 0.000 2.194 12 E HA 0.339 4.688 4.350 -0.002 0.000 0.284 12 E C -1.330 175.320 176.600 0.084 0.000 1.035 12 E CA -0.536 55.943 56.400 0.133 0.000 0.836 12 E CB 0.672 30.431 29.700 0.099 0.000 1.070 12 E HN 0.456 nan 8.360 nan 0.000 0.401 13 L N 5.347 126.630 121.223 0.100 0.000 2.442 13 L HA 0.294 4.633 4.340 -0.002 0.000 0.261 13 L C -1.151 175.740 176.870 0.035 0.000 1.000 13 L CA -0.544 54.259 54.840 -0.062 0.000 0.882 13 L CB 0.593 42.371 42.059 -0.468 0.000 1.207 13 L HN 0.631 nan 8.230 nan 0.000 0.443 14 N N 3.473 122.195 118.700 0.036 0.000 2.573 14 N HA -0.246 4.493 4.740 -0.002 0.000 0.280 14 N C 0.612 176.185 175.510 0.106 0.000 1.187 14 N CA 1.125 54.212 53.050 0.062 0.000 0.717 14 N CB -0.505 38.013 38.487 0.052 0.000 0.899 14 N HN 0.695 nan 8.380 nan 0.000 0.546 15 K N -3.697 116.756 120.400 0.089 0.000 3.596 15 K HA -0.280 4.039 4.320 -0.002 0.000 0.295 15 K C 0.347 177.009 176.600 0.103 0.000 1.230 15 K CA 1.943 58.279 56.287 0.081 0.000 1.029 15 K CB -1.162 31.374 32.500 0.060 0.000 1.303 15 K HN 0.665 nan 8.250 nan 0.000 0.442 16 T N 0.566 115.223 114.554 0.171 0.000 2.887 16 T HA 0.597 4.946 4.350 -0.002 0.000 0.288 16 T C -0.515 174.366 174.700 0.303 0.000 1.021 16 T CA -1.140 61.074 62.100 0.190 0.000 1.000 16 T CB 1.098 70.059 68.868 0.155 0.000 1.034 16 T HN 0.262 nan 8.240 nan 0.000 0.467 17 I N 2.030 122.723 120.570 0.206 0.000 2.322 17 I HA 0.426 4.595 4.170 -0.002 0.000 0.292 17 I C -1.169 175.122 176.117 0.289 0.000 1.060 17 I CA -0.817 60.623 61.300 0.233 0.000 1.309 17 I CB -0.304 37.778 38.000 0.136 0.000 1.415 17 I HN 0.623 nan 8.210 nan 0.000 0.492 18 W N 5.138 126.503 121.300 0.108 0.000 2.331 18 W HA 0.471 5.130 4.660 -0.002 0.000 0.306 18 W C 0.424 176.992 176.519 0.080 0.000 1.162 18 W CA -0.326 57.125 57.345 0.176 0.000 1.232 18 W CB 0.859 30.402 29.460 0.138 0.000 1.235 18 W HN 0.567 nan 8.180 nan 0.000 0.479 19 E N 3.396 123.761 120.200 0.275 0.000 2.141 19 E HA 0.471 4.820 4.350 -0.002 0.000 0.259 19 E C -1.140 175.515 176.600 0.092 0.000 0.883 19 E CA -0.525 55.961 56.400 0.142 0.000 0.744 19 E CB 0.864 30.656 29.700 0.155 0.000 1.150 19 E HN 0.339 nan 8.360 nan 0.000 0.420 20 V N 1.641 121.523 119.914 -0.053 0.000 3.007 20 V HA 0.736 4.855 4.120 -0.002 0.000 0.311 20 V C -2.836 172.879 176.094 -0.631 0.000 1.120 20 V CA -2.865 59.236 62.300 -0.332 0.000 0.980 20 V CB 1.767 33.501 31.823 -0.150 0.000 1.033 20 V HN 0.485 nan 8.190 nan 0.000 0.429 21 P HA 0.246 nan 4.420 nan 0.000 0.268 21 P C 0.551 177.694 177.300 -0.262 0.000 1.205 21 P CA 0.174 62.711 63.100 -0.938 0.000 0.771 21 P CB 0.459 31.563 31.700 -0.994 0.000 0.858 22 E N 2.559 122.694 120.200 -0.109 0.000 2.187 22 E HA -0.295 4.054 4.350 -0.002 0.000 0.199 22 E C 1.892 178.447 176.600 -0.075 0.000 1.004 22 E CA 1.168 57.589 56.400 0.035 0.000 0.813 22 E CB -0.247 29.409 29.700 -0.073 0.000 0.736 22 E HN 0.523 nan 8.360 nan 0.000 0.468 23 R N 0.653 120.994 120.500 -0.265 0.000 2.133 23 R HA -0.183 4.156 4.340 -0.002 0.000 0.247 23 R C 0.245 176.309 176.300 -0.393 0.000 1.151 23 R CA 1.195 57.050 56.100 -0.408 0.000 0.971 23 R CB -0.802 29.106 30.300 -0.654 0.000 0.866 23 R HN 0.129 nan 8.270 nan 0.000 0.447 24 Y N 2.148 122.425 120.300 -0.039 0.000 2.404 24 Y HA 0.285 4.834 4.550 -0.002 0.000 0.344 24 Y C 0.392 176.387 175.900 0.159 0.000 0.995 24 Y CA -0.501 57.614 58.100 0.026 0.000 1.201 24 Y CB 0.793 39.264 38.460 0.019 0.000 1.151 24 Y HN 0.037 nan 8.280 nan 0.000 0.517 25 Q N 1.763 121.733 119.800 0.282 0.000 2.416 25 Q HA 0.360 4.699 4.340 -0.002 0.000 0.279 25 Q C -0.212 175.933 176.000 0.240 0.000 1.101 25 Q CA -0.923 55.035 55.803 0.258 0.000 0.830 25 Q CB 1.774 30.623 28.738 0.185 0.000 1.402 25 Q HN 0.722 nan 8.270 nan 0.000 0.445 26 N N 0.063 118.869 118.700 0.177 0.000 2.756 26 N HA -0.183 4.556 4.740 -0.002 0.000 0.248 26 N C -0.988 174.571 175.510 0.082 0.000 1.062 26 N CA 0.359 53.477 53.050 0.113 0.000 0.696 26 N CB -1.620 36.928 38.487 0.101 0.000 0.946 26 N HN 0.370 nan 8.380 nan 0.000 0.548 27 L N 0.774 122.036 121.223 0.065 0.000 2.410 27 L HA 0.247 4.586 4.340 -0.002 0.000 0.273 27 L C 0.849 177.663 176.870 -0.092 0.000 1.152 27 L CA 0.546 55.360 54.840 -0.043 0.000 0.855 27 L CB 0.919 42.902 42.059 -0.126 0.000 1.129 27 L HN 0.371 nan 8.230 nan 0.000 0.463 28 S N 2.865 118.495 115.700 -0.116 0.000 2.548 28 S HA 0.689 5.158 4.470 -0.002 0.000 0.276 28 S C -2.869 171.645 174.600 -0.142 0.000 1.129 28 S CA -1.761 56.368 58.200 -0.118 0.000 0.931 28 S CB 1.734 64.902 63.200 -0.054 0.000 1.068 28 S HN 0.228 nan 8.310 nan 0.000 0.480 29 P HA 0.153 nan 4.420 nan 0.000 0.263 29 P C -0.672 176.607 177.300 -0.035 0.000 1.168 29 P CA 0.091 63.130 63.100 -0.102 0.000 0.759 29 P CB 0.411 32.074 31.700 -0.062 0.000 0.782 30 V N 1.957 121.873 119.914 0.003 0.000 3.158 30 V HA 0.721 4.840 4.120 -0.002 0.000 0.311 30 V C 0.977 177.143 176.094 0.120 0.000 1.181 30 V CA 0.624 62.949 62.300 0.041 0.000 1.054 30 V CB 1.431 33.263 31.823 0.015 0.000 1.085 30 V HN 0.848 nan 8.190 nan 0.000 0.446 31 G N 2.493 111.395 108.800 0.170 0.000 2.846 31 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.317 31 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.317 31 G C 0.511 175.487 174.900 0.126 0.000 1.210 31 G CA 1.067 46.337 45.100 0.283 0.000 0.972 31 G HN 2.252 nan 8.290 nan 0.000 0.567 32 S N -2.107 113.643 115.700 0.084 0.000 3.868 32 S HA 0.513 4.982 4.470 -0.002 0.000 0.115 32 S C 1.945 176.554 174.600 0.015 0.000 0.838 32 S CA 0.969 59.188 58.200 0.031 0.000 0.958 32 S CB -0.111 63.092 63.200 0.005 0.000 1.035 32 S HN 2.894 nan 8.310 nan 0.000 0.700 33 G N 0.983 109.806 108.800 0.038 0.000 2.184 33 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.264 33 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.264 33 G C 1.058 175.945 174.900 -0.023 0.000 0.975 33 G CA 0.616 45.730 45.100 0.024 0.000 0.642 33 G HN 1.692 nan 8.290 nan 0.000 0.536 34 A N -0.875 121.895 122.820 -0.083 0.000 2.016 34 A HA 0.438 4.757 4.320 -0.002 0.000 0.217 34 A C 1.671 179.040 177.584 -0.358 0.000 1.162 34 A CA 1.803 53.684 52.037 -0.260 0.000 0.662 34 A CB -0.173 18.580 19.000 -0.412 0.000 0.812 34 A HN 0.712 nan 8.150 nan 0.000 0.450 35 Y N -0.527 119.774 120.300 0.001 0.000 2.485 35 Y HA 0.426 4.975 4.550 -0.002 0.000 0.260 35 Y C 1.486 177.381 175.900 -0.009 0.000 1.173 35 Y CA 0.101 58.200 58.100 -0.003 0.000 1.252 35 Y CB 0.016 38.482 38.460 0.010 0.000 1.123 35 Y HN 0.499 nan 8.280 nan 0.000 0.524 36 G N -0.445 108.409 108.800 0.089 0.000 2.500 36 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.209 36 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.209 36 G C -0.523 174.442 174.900 0.109 0.000 1.283 36 G CA -0.675 44.459 45.100 0.057 0.000 0.960 36 G HN -0.051 nan 8.290 nan 0.000 0.528 37 S N 0.326 116.091 115.700 0.109 0.000 2.686 37 S HA 0.445 4.914 4.470 -0.002 0.000 0.324 37 S C 0.306 175.138 174.600 0.387 0.000 1.172 37 S CA -0.001 58.358 58.200 0.264 0.000 1.127 37 S CB -0.050 63.289 63.200 0.232 0.000 1.338 37 S HN 0.997 nan 8.310 nan 0.000 0.547 38 V N 3.542 123.641 119.914 0.308 0.000 2.495 38 V HA 0.407 4.526 4.120 -0.002 0.000 0.298 38 V C 0.117 176.268 176.094 0.095 0.000 1.031 38 V CA -0.836 61.619 62.300 0.259 0.000 0.871 38 V CB 1.537 33.451 31.823 0.151 0.000 0.988 38 V HN 0.719 nan 8.190 nan 0.000 0.432 39 C N 3.816 123.113 119.300 -0.005 0.000 2.411 39 C HA 0.842 5.301 4.460 -0.002 0.000 0.330 39 C C 0.881 175.829 174.990 -0.070 0.000 1.224 39 C CA -0.693 58.206 59.018 -0.198 0.000 1.770 39 C CB 1.126 28.531 27.740 -0.558 0.000 2.297 39 C HN 1.024 nan 8.230 nan 0.000 0.507 40 A N 2.307 125.094 122.820 -0.056 0.000 2.351 40 A HA 0.845 5.163 4.320 -0.002 0.000 0.257 40 A C 0.029 177.621 177.584 0.013 0.000 1.087 40 A CA 0.222 52.254 52.037 -0.008 0.000 0.798 40 A CB 0.358 19.362 19.000 0.006 0.000 1.033 40 A HN 1.638 nan 8.150 nan 0.000 0.488 41 A N 0.044 122.909 122.820 0.074 0.000 2.601 41 A HA 0.612 4.930 4.320 -0.002 0.000 0.291 41 A C -1.471 176.255 177.584 0.237 0.000 1.075 41 A CA -0.472 51.651 52.037 0.144 0.000 0.671 41 A CB 0.617 19.702 19.000 0.142 0.000 1.277 41 A HN 1.476 nan 8.150 nan 0.000 0.417 42 F N 1.492 121.509 119.950 0.113 0.000 2.411 42 F HA 0.556 5.082 4.527 -0.002 0.000 0.352 42 F C -0.280 175.597 175.800 0.128 0.000 1.123 42 F CA -0.797 57.261 58.000 0.097 0.000 1.044 42 F CB 1.301 40.331 39.000 0.051 0.000 1.135 42 F HN 0.538 nan 8.300 nan 0.000 0.461 43 D N 3.962 124.043 120.400 -0.532 0.000 2.411 43 D HA 0.111 4.750 4.640 -0.002 0.000 0.225 43 D C 1.162 176.971 176.300 -0.819 0.000 1.156 43 D CA 0.020 53.721 54.000 -0.499 0.000 0.874 43 D CB 1.071 41.752 40.800 -0.197 0.000 1.034 43 D HN 0.660 nan 8.370 nan 0.000 0.502 44 T N 1.045 115.229 114.554 -0.616 0.000 2.995 44 T HA -0.144 4.205 4.350 -0.002 0.000 0.269 44 T C 1.673 176.212 174.700 -0.269 0.000 1.091 44 T CA 0.822 62.686 62.100 -0.394 0.000 1.128 44 T CB 0.005 68.795 68.868 -0.130 0.000 0.891 44 T HN 0.349 nan 8.240 nan 0.000 0.492 45 K N 1.440 121.661 120.400 -0.299 0.000 2.103 45 K HA -0.062 4.257 4.320 -0.002 0.000 0.204 45 K C 2.251 178.752 176.600 -0.165 0.000 1.052 45 K CA 1.615 57.776 56.287 -0.209 0.000 0.945 45 K CB -0.111 32.252 32.500 -0.227 0.000 0.722 45 K HN 0.579 nan 8.250 nan 0.000 0.443 46 T N -4.562 109.872 114.554 -0.200 0.000 2.990 46 T HA 0.236 4.585 4.350 -0.002 0.000 0.250 46 T C 1.280 175.910 174.700 -0.116 0.000 1.041 46 T CA 0.377 62.401 62.100 -0.127 0.000 1.010 46 T CB 0.661 69.468 68.868 -0.102 0.000 1.003 46 T HN 0.308 nan 8.240 nan 0.000 0.499 47 G N 1.515 110.181 108.800 -0.224 0.000 2.162 47 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.260 47 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.260 47 G C -0.084 174.796 174.900 -0.034 0.000 0.976 47 G CA 0.371 45.403 45.100 -0.114 0.000 0.655 47 G HN 0.638 nan 8.290 nan 0.000 0.533 48 L N 0.410 121.549 121.223 -0.140 0.000 2.357 48 L HA 0.564 4.903 4.340 -0.002 0.000 0.273 48 L C 1.058 177.935 176.870 0.012 0.000 1.080 48 L CA -1.027 53.808 54.840 -0.007 0.000 0.803 48 L CB 0.918 42.956 42.059 -0.035 0.000 1.174 48 L HN 0.069 nan 8.230 nan 0.000 0.443 49 R N 2.284 122.868 120.500 0.140 0.000 2.254 49 R HA 0.543 4.881 4.340 -0.002 0.000 0.318 49 R C -0.809 175.546 176.300 0.093 0.000 1.031 49 R CA -0.519 55.683 56.100 0.170 0.000 0.905 49 R CB 1.450 31.860 30.300 0.183 0.000 1.050 49 R HN 0.485 nan 8.270 nan 0.000 0.456 50 V N -1.351 118.608 119.914 0.075 0.000 3.040 50 V HA 0.881 5.000 4.120 -0.002 0.000 0.312 50 V C -0.510 175.593 176.094 0.016 0.000 1.115 50 V CA -1.226 61.089 62.300 0.024 0.000 0.998 50 V CB 2.016 33.849 31.823 0.018 0.000 1.042 50 V HN 0.821 nan 8.190 nan 0.000 0.433 51 A N 2.416 125.229 122.820 -0.012 0.000 2.292 51 A HA 0.847 5.166 4.320 -0.002 0.000 0.319 51 A C -0.545 177.026 177.584 -0.022 0.000 1.206 51 A CA -0.652 51.374 52.037 -0.019 0.000 0.835 51 A CB 1.358 20.328 19.000 -0.049 0.000 1.164 51 A HN 1.436 nan 8.150 nan 0.000 0.505 52 V N 3.080 123.011 119.914 0.030 0.000 2.350 52 V HA 0.349 4.468 4.120 -0.002 0.000 0.285 52 V C 0.095 176.341 176.094 0.254 0.000 1.014 52 V CA -0.586 61.767 62.300 0.089 0.000 0.831 52 V CB 1.193 33.110 31.823 0.157 0.000 1.000 52 V HN 0.917 nan 8.190 nan 0.000 0.433 53 K N 4.564 125.022 120.400 0.097 0.000 2.234 53 K HA 0.444 4.763 4.320 -0.002 0.000 0.277 53 K C -0.238 176.248 176.600 -0.190 0.000 1.038 53 K CA -0.607 55.711 56.287 0.051 0.000 0.888 53 K CB 0.966 33.451 32.500 -0.025 0.000 1.091 53 K HN 0.637 nan 8.250 nan 0.000 0.467 54 K N 6.307 126.440 120.400 -0.445 0.000 2.253 54 K HA 0.210 4.528 4.320 -0.002 0.000 0.277 54 K C -0.676 175.562 176.600 -0.603 0.000 1.053 54 K CA -0.545 55.174 56.287 -0.947 0.000 0.892 54 K CB 0.580 32.080 32.500 -1.667 0.000 1.102 54 K HN 0.613 nan 8.250 nan 0.000 0.469 55 L N 4.077 124.968 121.223 -0.553 0.000 2.462 55 L HA 0.055 4.394 4.340 -0.002 0.000 0.272 55 L C 0.397 177.027 176.870 -0.399 0.000 1.166 55 L CA -0.271 54.328 54.840 -0.402 0.000 0.880 55 L CB 0.897 42.725 42.059 -0.385 0.000 1.142 55 L HN 0.738 nan 8.230 nan 0.000 0.473 56 S N 3.503 119.035 115.700 -0.281 0.000 2.455 56 S HA 0.274 4.743 4.470 -0.002 0.000 0.278 56 S C 0.365 174.847 174.600 -0.196 0.000 1.216 56 S CA -0.823 57.246 58.200 -0.219 0.000 1.055 56 S CB 0.854 63.974 63.200 -0.132 0.000 0.939 56 S HN 0.644 nan 8.310 nan 0.000 0.494 57 R N 2.544 122.914 120.500 -0.217 0.000 3.059 57 R HA -0.103 4.236 4.340 -0.002 0.000 0.251 57 R C -2.055 174.111 176.300 -0.222 0.000 0.886 57 R CA 0.715 56.704 56.100 -0.186 0.000 0.634 57 R CB -1.368 28.862 30.300 -0.118 0.000 1.282 57 R HN 0.629 nan 8.270 nan 0.000 0.487 58 P HA -0.013 nan 4.420 nan 0.000 0.227 58 P C 0.096 176.907 177.300 -0.815 0.000 1.161 58 P CA 0.979 63.635 63.100 -0.741 0.000 0.788 58 P CB 0.169 31.180 31.700 -1.150 0.000 0.822 59 F N 0.005 119.911 119.950 -0.074 0.000 2.850 59 F HA 0.289 4.814 4.527 -0.003 0.000 0.329 59 F C 1.894 177.662 175.800 -0.053 0.000 1.182 59 F CA -0.675 57.298 58.000 -0.045 0.000 1.270 59 F CB -0.678 38.270 39.000 -0.087 0.000 0.979 59 F HN -0.119 nan 8.300 nan 0.000 0.506 60 Q N 0.185 119.983 119.800 -0.004 0.000 2.230 60 Q HA 0.043 4.382 4.340 -0.002 0.000 0.202 60 Q C 0.664 176.614 176.000 -0.085 0.000 0.963 60 Q CA 1.105 56.855 55.803 -0.088 0.000 0.866 60 Q CB -0.003 28.600 28.738 -0.224 0.000 0.931 60 Q HN 0.338 nan 8.270 nan 0.000 0.452 61 S N -1.698 113.976 115.700 -0.044 0.000 2.671 61 S HA 0.425 4.894 4.470 -0.002 0.000 0.277 61 S C 0.483 175.151 174.600 0.114 0.000 1.165 61 S CA -0.919 57.286 58.200 0.008 0.000 0.822 61 S CB 0.419 63.583 63.200 -0.059 0.000 1.150 61 S HN 0.122 nan 8.310 nan 0.000 0.479 62 I N 0.517 121.162 120.570 0.124 0.000 2.315 62 I HA -0.097 4.071 4.170 -0.002 0.000 0.248 62 I C 1.875 178.038 176.117 0.077 0.000 1.117 62 I CA 1.121 62.529 61.300 0.179 0.000 1.404 62 I CB -0.444 37.680 38.000 0.206 0.000 1.071 62 I HN 0.561 nan 8.210 nan 0.000 0.419 63 I N 0.009 120.629 120.570 0.083 0.000 2.179 63 I HA -0.333 3.836 4.170 -0.002 0.000 0.242 63 I C 2.545 178.680 176.117 0.030 0.000 1.088 63 I CA 1.746 63.076 61.300 0.049 0.000 1.357 63 I CB -0.690 37.373 38.000 0.105 0.000 1.051 63 I HN 0.229 nan 8.210 nan 0.000 0.409 64 H N -0.235 118.793 119.070 -0.069 0.000 2.363 64 H HA -0.027 4.528 4.556 -0.001 0.000 0.301 64 H C 2.307 177.577 175.328 -0.096 0.000 1.074 64 H CA 1.083 57.073 56.048 -0.097 0.000 1.354 64 H CB 0.036 29.738 29.762 -0.099 0.000 1.397 64 H HN 0.376 nan 8.280 nan 0.000 0.516 65 A N 1.499 124.398 122.820 0.131 0.000 1.877 65 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 65 A C 2.296 179.857 177.584 -0.040 0.000 1.186 65 A CA 1.756 53.942 52.037 0.248 0.000 0.620 65 A CB -0.417 18.840 19.000 0.429 0.000 0.822 65 A HN 0.290 nan 8.150 nan 0.000 0.443 66 K N -0.649 119.458 120.400 -0.488 0.000 2.097 66 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 66 K C 2.345 178.750 176.600 -0.325 0.000 1.050 66 K CA 1.328 57.062 56.287 -0.922 0.000 0.938 66 K CB -0.184 31.650 32.500 -1.109 0.000 0.718 66 K HN 0.425 nan 8.250 nan 0.000 0.442 67 R N -0.015 120.358 120.500 -0.211 0.000 2.081 67 R HA -0.110 4.228 4.340 -0.002 0.000 0.235 67 R C 1.947 178.179 176.300 -0.114 0.000 1.131 67 R CA 2.064 58.077 56.100 -0.146 0.000 0.960 67 R CB -0.326 29.849 30.300 -0.209 0.000 0.856 67 R HN 0.222 nan 8.270 nan 0.000 0.436 68 T N 0.084 114.571 114.554 -0.111 0.000 2.684 68 T HA -0.229 4.120 4.350 -0.002 0.000 0.267 68 T C 1.381 176.101 174.700 0.033 0.000 1.036 68 T CA 1.722 63.771 62.100 -0.084 0.000 1.148 68 T CB -0.521 68.245 68.868 -0.171 0.000 0.863 68 T HN 0.369 nan 8.240 nan 0.000 0.436 69 Y N 2.119 122.408 120.300 -0.017 0.000 2.145 69 Y HA -0.147 4.402 4.550 -0.002 0.000 0.286 69 Y C 2.705 178.514 175.900 -0.152 0.000 1.145 69 Y CA 1.619 59.699 58.100 -0.033 0.000 1.148 69 Y CB -0.349 38.113 38.460 0.003 0.000 0.981 69 Y HN -0.017 nan 8.280 nan 0.000 0.507 70 R N 0.393 120.815 120.500 -0.129 0.000 2.096 70 R HA -0.275 4.064 4.340 -0.002 0.000 0.240 70 R C 2.394 178.637 176.300 -0.094 0.000 1.139 70 R CA 2.264 58.337 56.100 -0.044 0.000 0.952 70 R CB -0.486 29.897 30.300 0.138 0.000 0.854 70 R HN 0.605 nan 8.270 nan 0.000 0.436 71 E N -0.115 120.025 120.200 -0.100 0.000 2.047 71 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 71 E C 2.018 178.542 176.600 -0.127 0.000 0.987 71 E CA 1.017 57.355 56.400 -0.104 0.000 0.799 71 E CB -0.095 29.545 29.700 -0.099 0.000 0.752 71 E HN 0.274 nan 8.360 nan 0.000 0.449 72 L N 1.441 122.582 121.223 -0.137 0.000 2.012 72 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 72 L C 2.311 179.092 176.870 -0.148 0.000 1.073 72 L CA 1.675 56.440 54.840 -0.125 0.000 0.748 72 L CB -0.527 41.486 42.059 -0.078 0.000 0.891 72 L HN 0.049 nan 8.230 nan 0.000 0.431 73 R N -0.526 119.804 120.500 -0.283 0.000 2.080 73 R HA -0.180 4.159 4.340 -0.002 0.000 0.236 73 R C 2.305 178.596 176.300 -0.014 0.000 1.137 73 R CA 1.947 57.910 56.100 -0.229 0.000 0.943 73 R CB -1.354 28.640 30.300 -0.509 0.000 0.846 73 R HN 0.398 nan 8.270 nan 0.000 0.431 74 L N 0.644 121.828 121.223 -0.066 0.000 2.012 74 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 74 L C 2.146 178.887 176.870 -0.215 0.000 1.073 74 L CA 1.409 56.118 54.840 -0.219 0.000 0.748 74 L CB -0.417 41.464 42.059 -0.298 0.000 0.891 74 L HN 0.058 nan 8.230 nan 0.000 0.431 75 L N -0.432 120.699 121.223 -0.152 0.000 2.093 75 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 75 L C 2.431 179.309 176.870 0.013 0.000 1.085 75 L CA 1.625 56.414 54.840 -0.085 0.000 0.755 75 L CB -0.971 41.047 42.059 -0.068 0.000 0.904 75 L HN 0.235 nan 8.230 nan 0.000 0.435 76 K N -1.571 118.859 120.400 0.050 0.000 2.147 76 K HA -0.231 4.087 4.320 -0.002 0.000 0.205 76 K C 2.096 178.773 176.600 0.129 0.000 1.049 76 K CA 1.355 57.724 56.287 0.138 0.000 0.936 76 K CB -0.205 32.384 32.500 0.148 0.000 0.722 76 K HN 0.335 nan 8.250 nan 0.000 0.446 77 H N -0.073 119.002 119.070 0.008 0.000 2.403 77 H HA 0.084 4.639 4.556 -0.002 0.000 0.298 77 H C 0.181 175.544 175.328 0.059 0.000 1.059 77 H CA 0.678 56.734 56.048 0.012 0.000 1.363 77 H CB 0.286 29.971 29.762 -0.127 0.000 1.410 77 H HN -0.085 nan 8.280 nan 0.000 0.528 78 M N 1.865 121.509 119.600 0.074 0.000 2.350 78 M HA 0.102 4.581 4.480 -0.002 0.000 0.338 78 M C -0.588 175.746 176.300 0.056 0.000 1.559 78 M CA 0.684 56.062 55.300 0.130 0.000 1.217 78 M CB 0.206 32.849 32.600 0.071 0.000 1.808 78 M HN 0.140 nan 8.290 nan 0.000 0.458 79 K N 2.804 123.224 120.400 0.035 0.000 2.624 79 K HA 0.372 4.691 4.320 -0.002 0.000 0.200 79 K C -1.116 175.351 176.600 -0.222 0.000 1.036 79 K CA -0.263 55.992 56.287 -0.054 0.000 1.029 79 K CB 0.929 33.421 32.500 -0.014 0.000 1.317 79 K HN 0.588 nan 8.250 nan 0.000 0.555 80 H N -0.731 118.089 119.070 -0.417 0.000 2.996 80 H HA 0.154 4.709 4.556 -0.002 0.000 0.368 80 H C 0.229 175.387 175.328 -0.282 0.000 1.185 80 H CA -0.519 55.213 56.048 -0.526 0.000 1.160 80 H CB 1.545 30.659 29.762 -1.080 0.000 1.820 80 H HN 0.315 nan 8.280 nan 0.000 0.547 81 E N 1.804 121.686 120.200 -0.531 0.000 2.160 81 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 81 E C 0.149 176.673 176.600 -0.128 0.000 0.991 81 E CA 1.396 57.622 56.400 -0.291 0.000 0.810 81 E CB 0.044 29.560 29.700 -0.307 0.000 0.742 81 E HN 0.550 nan 8.360 nan 0.000 0.466 82 N N -0.134 118.608 118.700 0.070 0.000 2.320 82 N HA 0.101 4.840 4.740 -0.002 0.000 0.237 82 N C -1.344 174.194 175.510 0.046 0.000 1.129 82 N CA -0.196 52.891 53.050 0.061 0.000 0.854 82 N CB 1.188 39.698 38.487 0.037 0.000 1.083 82 N HN -0.157 nan 8.380 nan 0.000 0.504 83 V N 0.681 120.630 119.914 0.058 0.000 2.888 83 V HA 0.267 4.386 4.120 -0.002 0.000 0.309 83 V C 0.083 176.226 176.094 0.082 0.000 1.114 83 V CA -1.176 61.173 62.300 0.081 0.000 0.940 83 V CB 2.639 34.526 31.823 0.106 0.000 1.021 83 V HN 0.150 nan 8.190 nan 0.000 0.426 84 I N 2.737 123.390 120.570 0.138 0.000 2.906 84 I HA 0.241 4.410 4.170 -0.002 0.000 0.302 84 I C 0.763 176.949 176.117 0.115 0.000 1.220 84 I CA 1.007 62.385 61.300 0.130 0.000 1.441 84 I CB 0.374 38.473 38.000 0.165 0.000 1.336 84 I HN 0.844 nan 8.210 nan 0.000 0.565 85 G N 7.593 116.469 108.800 0.127 0.000 2.453 85 G HA2 0.470 4.429 3.960 -0.002 0.000 0.323 85 G HA3 0.470 4.429 3.960 -0.002 0.000 0.323 85 G C -1.089 173.890 174.900 0.132 0.000 1.198 85 G CA -0.786 44.388 45.100 0.124 0.000 0.959 85 G HN 0.623 nan 8.290 nan 0.000 0.482 86 L N 2.696 123.999 121.223 0.133 0.000 2.261 86 L HA 0.289 4.628 4.340 -0.002 0.000 0.289 86 L C 1.036 178.025 176.870 0.199 0.000 1.059 86 L CA -0.561 54.347 54.840 0.115 0.000 0.816 86 L CB 1.089 43.221 42.059 0.122 0.000 1.191 86 L HN 0.568 nan 8.230 nan 0.000 0.431 87 L N 3.085 124.368 121.223 0.100 0.000 2.109 87 L HA 0.044 4.383 4.340 -0.002 0.000 0.207 87 L C 0.218 177.240 176.870 0.253 0.000 1.086 87 L CA 0.990 55.913 54.840 0.138 0.000 0.760 87 L CB -0.029 42.022 42.059 -0.013 0.000 0.910 87 L HN 0.638 nan 8.230 nan 0.000 0.437 88 D N -2.209 118.176 120.400 -0.025 0.000 2.663 88 D HA 0.409 5.048 4.640 -0.002 0.000 0.233 88 D C -1.644 174.318 176.300 -0.564 0.000 1.240 88 D CA -0.218 53.642 54.000 -0.233 0.000 0.774 88 D CB 2.590 43.521 40.800 0.218 0.000 1.443 88 D HN -0.273 nan 8.370 nan 0.000 0.441 89 V N 2.970 122.447 119.914 -0.728 0.000 2.808 89 V HA 0.925 5.044 4.120 -0.002 0.000 0.308 89 V C -1.670 174.388 176.094 -0.060 0.000 1.099 89 V CA -0.465 61.578 62.300 -0.430 0.000 0.920 89 V CB 1.330 32.876 31.823 -0.461 0.000 1.014 89 V HN 0.547 nan 8.190 nan 0.000 0.425 90 F N 2.346 122.335 119.950 0.067 0.000 2.686 90 F HA 0.886 5.412 4.527 -0.002 0.000 0.311 90 F C -0.845 175.156 175.800 0.335 0.000 1.128 90 F CA -0.582 57.535 58.000 0.195 0.000 0.946 90 F CB 1.661 40.795 39.000 0.224 0.000 1.336 90 F HN 0.585 nan 8.300 nan 0.000 0.457 91 T N 0.905 115.850 114.554 0.652 0.000 2.912 91 T HA 0.525 4.874 4.350 -0.002 0.000 0.299 91 T C -2.515 172.320 174.700 0.225 0.000 1.052 91 T CA -1.887 60.545 62.100 0.553 0.000 0.996 91 T CB 1.893 71.106 68.868 0.576 0.000 1.070 91 T HN 0.484 nan 8.240 nan 0.000 0.465 92 P HA 0.192 nan 4.420 nan 0.000 0.236 92 P C -0.172 176.927 177.300 -0.335 0.000 1.172 92 P CA 0.191 62.850 63.100 -0.734 0.000 0.759 92 P CB -0.067 31.393 31.700 -0.400 0.000 0.843 93 A N 0.186 122.993 122.820 -0.022 0.000 2.328 93 A HA 0.294 4.612 4.320 -0.002 0.000 0.284 93 A C 0.979 178.607 177.584 0.072 0.000 1.160 93 A CA -0.467 51.606 52.037 0.060 0.000 0.818 93 A CB 0.373 19.496 19.000 0.205 0.000 1.087 93 A HN 0.001 nan 8.150 nan 0.000 0.504 94 R N 0.930 121.454 120.500 0.041 0.000 2.317 94 R HA 0.141 4.480 4.340 -0.002 0.000 0.208 94 R C 0.198 176.551 176.300 0.089 0.000 0.914 94 R CA 0.847 56.987 56.100 0.067 0.000 1.060 94 R CB 0.108 30.430 30.300 0.037 0.000 1.015 94 R HN 0.788 nan 8.270 nan 0.000 0.498 95 S N -1.490 114.233 115.700 0.038 0.000 2.596 95 S HA 0.150 4.619 4.470 -0.002 0.000 0.270 95 S C 0.257 174.639 174.600 -0.362 0.000 1.155 95 S CA -0.951 57.218 58.200 -0.051 0.000 0.827 95 S CB 1.254 64.431 63.200 -0.038 0.000 1.130 95 S HN 0.009 nan 8.310 nan 0.000 0.467 96 L N 1.431 122.285 121.223 -0.615 0.000 2.079 96 L HA 0.025 4.364 4.340 -0.002 0.000 0.210 96 L C 2.129 178.825 176.870 -0.291 0.000 1.081 96 L CA 2.212 56.587 54.840 -0.774 0.000 0.752 96 L CB -0.981 40.785 42.059 -0.489 0.000 0.896 96 L HN 0.886 nan 8.230 nan 0.000 0.433 97 E N -0.042 120.054 120.200 -0.173 0.000 2.153 97 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 97 E C 1.953 178.516 176.600 -0.061 0.000 0.988 97 E CA 1.525 57.869 56.400 -0.093 0.000 0.811 97 E CB -0.245 29.416 29.700 -0.064 0.000 0.746 97 E HN 0.807 nan 8.360 nan 0.000 0.466 98 E N 0.086 120.256 120.200 -0.049 0.000 2.447 98 E HA -0.051 4.298 4.350 -0.002 0.000 0.195 98 E C 0.066 176.696 176.600 0.050 0.000 1.028 98 E CA -0.369 56.027 56.400 -0.006 0.000 0.876 98 E CB -0.167 29.533 29.700 -0.001 0.000 0.885 98 E HN 0.114 nan 8.360 nan 0.000 0.500 99 F N 2.456 122.308 119.950 -0.165 0.000 2.612 99 F HA 0.027 4.553 4.527 -0.001 0.000 0.389 99 F C 0.379 176.181 175.800 0.004 0.000 1.055 99 F CA 0.409 58.344 58.000 -0.109 0.000 1.232 99 F CB 0.415 39.228 39.000 -0.312 0.000 1.044 99 F HN -0.047 nan 8.300 nan 0.000 0.560 100 N N 1.551 120.105 118.700 -0.243 0.000 1.850 100 N HA 0.048 4.787 4.740 -0.002 0.000 0.230 100 N C -1.754 173.625 175.510 -0.218 0.000 1.419 100 N CA -0.183 52.748 53.050 -0.198 0.000 0.762 100 N CB 0.426 38.870 38.487 -0.072 0.000 1.047 100 N HN 0.430 nan 8.380 nan 0.000 0.503 101 D N 0.546 120.838 120.400 -0.179 0.000 2.879 101 D HA 0.405 5.044 4.640 -0.002 0.000 0.236 101 D C -0.945 175.317 176.300 -0.064 0.000 1.171 101 D CA -0.255 53.617 54.000 -0.213 0.000 0.868 101 D CB 2.867 43.570 40.800 -0.161 0.000 1.598 101 D HN -0.239 nan 8.370 nan 0.000 0.497 102 V N 1.948 121.706 119.914 -0.261 0.000 2.680 102 V HA 0.523 4.641 4.120 -0.002 0.000 0.309 102 V C -1.094 174.717 176.094 -0.472 0.000 1.052 102 V CA -0.728 61.496 62.300 -0.127 0.000 0.908 102 V CB 1.609 33.403 31.823 -0.047 0.000 1.001 102 V HN 0.433 nan 8.190 nan 0.000 0.431 103 Y N 3.566 123.602 120.300 -0.440 0.000 2.406 103 Y HA 0.748 5.297 4.550 -0.002 0.000 0.340 103 Y C -0.363 175.135 175.900 -0.670 0.000 0.975 103 Y CA -0.636 57.050 58.100 -0.691 0.000 1.056 103 Y CB 1.993 39.657 38.460 -1.328 0.000 1.210 103 Y HN 0.432 nan 8.280 nan 0.000 0.448 104 L N 3.721 124.757 121.223 -0.312 0.000 2.354 104 L HA 0.878 5.217 4.340 -0.002 0.000 0.269 104 L C -1.119 175.631 176.870 -0.200 0.000 1.005 104 L CA -1.259 53.425 54.840 -0.260 0.000 0.819 104 L CB 2.139 44.087 42.059 -0.185 0.000 1.311 104 L HN 0.277 nan 8.230 nan 0.000 0.423 105 V N 0.763 120.570 119.914 -0.179 0.000 2.577 105 V HA 0.661 4.780 4.120 -0.002 0.000 0.303 105 V C -0.257 175.790 176.094 -0.079 0.000 1.042 105 V CA -0.309 61.914 62.300 -0.129 0.000 0.872 105 V CB 1.950 33.695 31.823 -0.130 0.000 0.998 105 V HN 0.872 nan 8.190 nan 0.000 0.423 106 T N 1.658 116.176 114.554 -0.060 0.000 2.804 106 T HA 0.461 4.810 4.350 -0.002 0.000 0.290 106 T C -0.657 174.011 174.700 -0.052 0.000 1.099 106 T CA -0.564 61.516 62.100 -0.034 0.000 1.011 106 T CB 1.280 70.171 68.868 0.038 0.000 1.291 106 T HN 0.742 nan 8.240 nan 0.000 0.523 107 H N 1.386 120.463 119.070 0.012 0.000 2.972 107 H HA 0.135 4.689 4.556 -0.002 0.000 0.343 107 H C 0.037 175.359 175.328 -0.009 0.000 1.054 107 H CA -0.214 55.841 56.048 0.012 0.000 1.412 107 H CB 0.521 30.290 29.762 0.010 0.000 1.385 107 H HN 0.224 nan 8.280 nan 0.000 0.600 108 L N 3.975 125.260 121.223 0.103 0.000 2.418 108 L HA -0.052 4.286 4.340 -0.002 0.000 0.274 108 L C 1.548 178.437 176.870 0.032 0.000 1.135 108 L CA 0.412 55.278 54.840 0.043 0.000 0.870 108 L CB 0.411 42.499 42.059 0.049 0.000 1.154 108 L HN 0.736 nan 8.230 nan 0.000 0.462 109 M N 4.557 124.142 119.600 -0.024 0.000 2.073 109 M HA 0.137 4.616 4.480 -0.002 0.000 0.259 109 M C 1.482 177.771 176.300 -0.019 0.000 1.079 109 M CA 2.112 57.389 55.300 -0.037 0.000 1.131 109 M CB -0.325 32.215 32.600 -0.099 0.000 1.316 109 M HN 0.796 nan 8.290 nan 0.000 0.415 110 G N 0.468 109.255 108.800 -0.020 0.000 4.526 110 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 110 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 110 G C 0.220 175.123 174.900 0.005 0.000 1.428 110 G CA 0.449 45.549 45.100 0.000 0.000 0.928 110 G HN 1.230 nan 8.290 nan 0.000 0.639 111 A N 0.900 123.719 122.820 -0.001 0.000 2.386 111 A HA 0.713 5.031 4.320 -0.002 0.000 0.311 111 A C -0.339 177.242 177.584 -0.005 0.000 1.068 111 A CA 0.651 52.690 52.037 0.003 0.000 0.743 111 A CB 1.535 20.534 19.000 -0.002 0.000 1.258 111 A HN 1.173 nan 8.150 nan 0.000 0.429 112 D N 0.657 121.061 120.400 0.007 0.000 2.569 112 D HA 0.350 4.989 4.640 -0.002 0.000 0.266 112 D C 0.642 176.930 176.300 -0.020 0.000 1.164 112 D CA -0.673 53.325 54.000 -0.003 0.000 1.071 112 D CB 0.454 41.273 40.800 0.030 0.000 1.183 112 D HN 0.223 nan 8.370 nan 0.000 0.613 113 L N 0.172 121.370 121.223 -0.041 0.000 2.313 113 L HA 0.133 4.472 4.340 -0.002 0.000 0.214 113 L C 1.515 178.368 176.870 -0.029 0.000 1.119 113 L CA 1.377 56.187 54.840 -0.049 0.000 0.809 113 L CB -1.029 40.982 42.059 -0.080 0.000 0.933 113 L HN 0.445 nan 8.230 nan 0.000 0.449 114 N N -0.452 118.236 118.700 -0.019 0.000 2.120 114 N HA -0.214 4.525 4.740 -0.002 0.000 0.188 114 N C 1.439 176.957 175.510 0.014 0.000 1.024 114 N CA 1.654 54.709 53.050 0.007 0.000 0.852 114 N CB -0.169 38.328 38.487 0.016 0.000 1.003 114 N HN 0.505 nan 8.380 nan 0.000 0.424 115 N N 0.815 119.520 118.700 0.010 0.000 2.069 115 N HA -0.150 4.589 4.740 -0.002 0.000 0.191 115 N C 1.966 177.477 175.510 0.001 0.000 1.031 115 N CA 1.294 54.350 53.050 0.010 0.000 0.852 115 N CB -0.186 38.307 38.487 0.010 0.000 1.018 115 N HN 0.401 nan 8.380 nan 0.000 0.423 116 I N -1.562 119.002 120.570 -0.010 0.000 2.500 116 I HA -0.070 4.099 4.170 -0.002 0.000 0.252 116 I C 1.604 177.715 176.117 -0.010 0.000 1.142 116 I CA 0.825 62.112 61.300 -0.021 0.000 1.451 116 I CB -0.160 37.815 38.000 -0.042 0.000 1.093 116 I HN -0.113 nan 8.210 nan 0.000 0.430 117 V N 1.728 121.643 119.914 0.001 0.000 2.323 117 V HA -0.170 3.948 4.120 -0.002 0.000 0.244 117 V C 2.640 178.747 176.094 0.022 0.000 1.041 117 V CA 1.956 64.265 62.300 0.016 0.000 1.025 117 V CB -1.013 30.825 31.823 0.026 0.000 0.656 117 V HN 0.382 nan 8.190 nan 0.000 0.451 118 K N -0.362 120.053 120.400 0.025 0.000 2.057 118 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 118 K C 2.083 178.696 176.600 0.022 0.000 1.050 118 K CA 1.864 58.169 56.287 0.029 0.000 0.935 118 K CB -0.333 32.188 32.500 0.035 0.000 0.715 118 K HN 0.469 nan 8.250 nan 0.000 0.439 119 C N 0.190 119.499 119.300 0.015 0.000 2.674 119 C HA 0.148 4.607 4.460 -0.002 0.000 0.276 119 C C 0.876 175.871 174.990 0.009 0.000 1.300 119 C CA -0.381 58.644 59.018 0.012 0.000 1.732 119 C CB -0.228 27.518 27.740 0.010 0.000 2.076 119 C HN 0.402 nan 8.230 nan 0.000 0.548 120 Q N 0.146 119.948 119.800 0.004 0.000 2.433 120 Q HA 0.508 4.847 4.340 -0.002 0.000 0.279 120 Q C -1.138 174.868 176.000 0.011 0.000 1.105 120 Q CA -0.472 55.331 55.803 -0.001 0.000 0.815 120 Q CB 1.506 30.228 28.738 -0.027 0.000 1.403 120 Q HN 0.097 nan 8.270 nan 0.000 0.435 121 K N 0.993 121.407 120.400 0.024 0.000 2.159 121 K HA 0.522 4.841 4.320 -0.002 0.000 0.266 121 K C -1.176 175.478 176.600 0.091 0.000 0.975 121 K CA -0.158 56.160 56.287 0.051 0.000 0.865 121 K CB 1.020 33.553 32.500 0.054 0.000 1.087 121 K HN 0.372 nan 8.250 nan 0.000 0.446 122 L N 2.700 123.995 121.223 0.119 0.000 2.313 122 L HA 0.441 4.780 4.340 -0.002 0.000 0.283 122 L C 0.466 177.470 176.870 0.224 0.000 1.013 122 L CA -0.971 53.999 54.840 0.217 0.000 0.816 122 L CB 1.672 43.821 42.059 0.150 0.000 1.236 122 L HN 0.765 nan 8.230 nan 0.000 0.419 123 T N -2.701 112.030 114.554 0.294 0.000 2.788 123 T HA 0.041 4.390 4.350 -0.002 0.000 0.287 123 T C 0.756 175.510 174.700 0.089 0.000 1.007 123 T CA -0.474 61.679 62.100 0.089 0.000 1.005 123 T CB 1.414 70.228 68.868 -0.091 0.000 1.012 123 T HN 0.646 nan 8.240 nan 0.000 0.530 124 D N -0.341 120.099 120.400 0.067 0.000 2.218 124 D HA -0.126 4.512 4.640 -0.002 0.000 0.204 124 D C 1.573 177.925 176.300 0.086 0.000 0.976 124 D CA 1.197 55.264 54.000 0.112 0.000 0.853 124 D CB -0.286 40.583 40.800 0.114 0.000 0.939 124 D HN 0.757 nan 8.370 nan 0.000 0.481 125 D N -2.127 118.272 120.400 -0.001 0.000 2.234 125 D HA -0.053 4.586 4.640 -0.002 0.000 0.205 125 D C 1.549 177.891 176.300 0.069 0.000 0.962 125 D CA 0.780 54.782 54.000 0.003 0.000 0.855 125 D CB 0.083 40.840 40.800 -0.072 0.000 0.951 125 D HN 0.406 nan 8.370 nan 0.000 0.500 126 H N -1.295 117.856 119.070 0.135 0.000 2.357 126 H HA -0.040 4.515 4.556 -0.002 0.000 0.301 126 H C 2.112 177.533 175.328 0.155 0.000 1.082 126 H CA 1.026 57.167 56.048 0.156 0.000 1.342 126 H CB 0.267 30.098 29.762 0.116 0.000 1.389 126 H HN 0.014 nan 8.280 nan 0.000 0.511 127 V N 0.930 121.005 119.914 0.269 0.000 2.343 127 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 127 V C 2.141 178.409 176.094 0.289 0.000 1.051 127 V CA 1.703 64.149 62.300 0.244 0.000 1.036 127 V CB -0.517 31.453 31.823 0.244 0.000 0.654 127 V HN 0.462 nan 8.190 nan 0.000 0.451 128 Q N -0.960 118.964 119.800 0.207 0.000 2.045 128 Q HA -0.253 4.085 4.340 -0.002 0.000 0.206 128 Q C 2.206 178.363 176.000 0.262 0.000 0.991 128 Q CA 2.307 58.211 55.803 0.168 0.000 0.851 128 Q CB -0.327 28.406 28.738 -0.009 0.000 0.911 128 Q HN 0.628 nan 8.270 nan 0.000 0.418 129 F N 0.885 120.741 119.950 -0.156 0.000 2.146 129 F HA -0.128 4.398 4.527 -0.002 0.000 0.298 129 F C 1.761 177.472 175.800 -0.149 0.000 1.096 129 F CA 1.102 58.814 58.000 -0.480 0.000 1.275 129 F CB -0.275 38.439 39.000 -0.477 0.000 1.008 129 F HN -0.026 nan 8.300 nan 0.000 0.480 130 L N -0.423 120.743 121.223 -0.094 0.000 2.017 130 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 130 L C 2.439 179.223 176.870 -0.145 0.000 1.073 130 L CA 0.790 55.522 54.840 -0.180 0.000 0.745 130 L CB -0.665 41.369 42.059 -0.042 0.000 0.894 130 L HN 0.077 nan 8.230 nan 0.000 0.432 131 I N -1.081 119.499 120.570 0.018 0.000 2.252 131 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 131 I C 2.469 178.475 176.117 -0.184 0.000 1.102 131 I CA 1.433 62.755 61.300 0.037 0.000 1.385 131 I CB -1.331 36.855 38.000 0.310 0.000 1.064 131 I HN 0.256 nan 8.210 nan 0.000 0.414 132 Y N 2.262 122.311 120.300 -0.419 0.000 2.102 132 Y HA -0.325 4.224 4.550 -0.002 0.000 0.280 132 Y C 2.723 178.362 175.900 -0.435 0.000 1.178 132 Y CA 2.142 59.800 58.100 -0.737 0.000 1.146 132 Y CB -0.454 37.719 38.460 -0.479 0.000 0.968 132 Y HN 0.264 nan 8.280 nan 0.000 0.504 133 Q N -0.303 119.216 119.800 -0.469 0.000 2.119 133 Q HA -0.127 4.211 4.340 -0.002 0.000 0.201 133 Q C 2.362 178.141 176.000 -0.368 0.000 0.972 133 Q CA 1.832 57.361 55.803 -0.456 0.000 0.847 133 Q CB -0.152 28.314 28.738 -0.453 0.000 0.903 133 Q HN 0.576 nan 8.270 nan 0.000 0.433 134 I N 0.462 120.841 120.570 -0.318 0.000 2.226 134 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 134 I C 2.034 177.980 176.117 -0.285 0.000 1.100 134 I CA 1.131 62.272 61.300 -0.265 0.000 1.374 134 I CB -0.148 37.724 38.000 -0.213 0.000 1.057 134 I HN 0.194 nan 8.210 nan 0.000 0.413 135 L N -0.064 120.960 121.223 -0.333 0.000 2.179 135 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 135 L C 2.723 179.403 176.870 -0.316 0.000 1.096 135 L CA 0.860 55.521 54.840 -0.299 0.000 0.779 135 L CB -0.418 41.455 42.059 -0.310 0.000 0.922 135 L HN 0.156 nan 8.230 nan 0.000 0.443 136 R N 0.195 120.437 120.500 -0.429 0.000 2.073 136 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 136 R C 2.212 178.371 176.300 -0.235 0.000 1.134 136 R CA 1.533 57.439 56.100 -0.323 0.000 0.952 136 R CB -0.446 29.591 30.300 -0.437 0.000 0.850 136 R HN 0.367 nan 8.270 nan 0.000 0.433 137 G N 0.516 109.148 108.800 -0.281 0.000 2.422 137 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 137 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 137 G C 1.207 175.929 174.900 -0.297 0.000 1.140 137 G CA 0.174 45.013 45.100 -0.436 0.000 0.775 137 G HN 0.189 nan 8.290 nan 0.000 0.545 138 L N 0.599 121.649 121.223 -0.288 0.000 2.072 138 L HA 0.169 4.508 4.340 -0.002 0.000 0.205 138 L C 2.657 179.311 176.870 -0.359 0.000 1.079 138 L CA 1.574 56.177 54.840 -0.395 0.000 0.752 138 L CB -0.501 41.304 42.059 -0.423 0.000 0.906 138 L HN 0.180 nan 8.230 nan 0.000 0.436 139 K N -1.486 118.800 120.400 -0.191 0.000 2.074 139 K HA -0.291 4.027 4.320 -0.002 0.000 0.209 139 K C 2.313 178.912 176.600 -0.002 0.000 1.048 139 K CA 2.078 58.334 56.287 -0.051 0.000 0.926 139 K CB -0.361 32.134 32.500 -0.008 0.000 0.713 139 K HN 0.359 nan 8.250 nan 0.000 0.444 140 Y N 1.077 121.263 120.300 -0.190 0.000 2.133 140 Y HA -0.153 4.396 4.550 -0.002 0.000 0.287 140 Y C 1.914 177.783 175.900 -0.051 0.000 1.134 140 Y CA 1.564 59.574 58.100 -0.149 0.000 1.133 140 Y CB -0.238 37.968 38.460 -0.422 0.000 0.987 140 Y HN -0.021 nan 8.280 nan 0.000 0.502 141 I N 0.034 120.629 120.570 0.042 0.000 2.099 141 I HA -0.411 3.758 4.170 -0.002 0.000 0.239 141 I C 2.308 178.488 176.117 0.105 0.000 1.066 141 I CA 2.134 63.483 61.300 0.081 0.000 1.324 141 I CB -0.651 37.464 38.000 0.191 0.000 1.037 141 I HN 0.351 nan 8.210 nan 0.000 0.401 142 H N -0.375 118.713 119.070 0.030 0.000 2.489 142 H HA -0.122 4.433 4.556 -0.002 0.000 0.293 142 H C 2.419 177.750 175.328 0.005 0.000 1.066 142 H CA 1.056 57.124 56.048 0.034 0.000 1.305 142 H CB 0.049 29.838 29.762 0.046 0.000 1.386 142 H HN 0.420 nan 8.280 nan 0.000 0.551 143 S N 0.362 116.112 115.700 0.084 0.000 2.453 143 S HA 0.031 4.500 4.470 -0.002 0.000 0.231 143 S C 1.947 176.542 174.600 -0.008 0.000 1.005 143 S CA 0.453 58.667 58.200 0.023 0.000 0.949 143 S CB 0.214 63.408 63.200 -0.011 0.000 0.774 143 S HN 0.374 nan 8.310 nan 0.000 0.510 144 A N 1.204 123.998 122.820 -0.043 0.000 2.370 144 A HA 0.274 4.593 4.320 -0.002 0.000 0.238 144 A C 0.381 178.002 177.584 0.060 0.000 1.289 144 A CA 0.023 52.051 52.037 -0.015 0.000 0.885 144 A CB -0.532 18.395 19.000 -0.122 0.000 0.961 144 A HN 0.402 nan 8.150 nan 0.000 0.499 145 D N -0.394 120.046 120.400 0.068 0.000 2.701 145 D HA -0.168 4.471 4.640 -0.002 0.000 0.235 145 D C -0.304 176.066 176.300 0.116 0.000 1.155 145 D CA 1.031 55.077 54.000 0.077 0.000 0.649 145 D CB -1.002 39.828 40.800 0.050 0.000 1.050 145 D HN 0.549 nan 8.370 nan 0.000 0.425 146 I N 0.638 121.291 120.570 0.139 0.000 2.392 146 I HA 0.355 4.524 4.170 -0.002 0.000 0.295 146 I C 0.830 177.115 176.117 0.281 0.000 0.985 146 I CA -0.676 60.726 61.300 0.171 0.000 1.221 146 I CB 1.494 39.540 38.000 0.077 0.000 1.366 146 I HN -0.138 nan 8.210 nan 0.000 0.467 147 I N 5.013 125.746 120.570 0.272 0.000 2.406 147 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 147 I C 1.083 177.397 176.117 0.328 0.000 0.999 147 I CA -0.533 60.953 61.300 0.309 0.000 1.124 147 I CB 1.626 39.785 38.000 0.265 0.000 1.289 147 I HN 0.678 nan 8.210 nan 0.000 0.441 148 H N 6.665 125.871 119.070 0.227 0.000 2.326 148 H HA 0.012 4.567 4.556 -0.002 0.000 0.301 148 H C 1.225 176.591 175.328 0.064 0.000 1.081 148 H CA 1.757 57.856 56.048 0.085 0.000 1.334 148 H CB 0.475 30.148 29.762 -0.149 0.000 1.385 148 H HN 0.596 nan 8.280 nan 0.000 0.504 149 R N -0.483 120.150 120.500 0.221 0.000 3.884 149 R HA -0.195 4.144 4.340 -0.002 0.000 0.464 149 R C -0.426 175.933 176.300 0.099 0.000 0.963 149 R CA 1.444 57.586 56.100 0.070 0.000 1.408 149 R CB -1.554 28.744 30.300 -0.003 0.000 2.054 149 R HN 0.429 nan 8.270 nan 0.000 0.522 150 D N 0.098 120.677 120.400 0.298 0.000 2.914 150 D HA 0.260 4.899 4.640 -0.002 0.000 0.349 150 D C -0.626 175.728 176.300 0.089 0.000 1.540 150 D CA -0.150 53.971 54.000 0.200 0.000 0.778 150 D CB 0.345 41.275 40.800 0.216 0.000 1.213 150 D HN 0.073 nan 8.370 nan 0.000 0.451 151 L N 2.124 123.282 121.223 -0.108 0.000 2.369 151 L HA 0.329 4.668 4.340 -0.002 0.000 0.279 151 L C 0.413 177.132 176.870 -0.252 0.000 1.108 151 L CA 0.329 54.954 54.840 -0.359 0.000 0.852 151 L CB 0.337 42.177 42.059 -0.364 0.000 1.169 151 L HN 0.074 nan 8.230 nan 0.000 0.452 152 K N 2.644 122.836 120.400 -0.346 0.000 2.533 152 K HA 0.483 4.802 4.320 -0.002 0.000 0.272 152 K C -2.695 173.634 176.600 -0.451 0.000 0.985 152 K CA -1.809 54.118 56.287 -0.599 0.000 0.876 152 K CB 1.305 33.462 32.500 -0.573 0.000 1.452 152 K HN -0.091 nan 8.250 nan 0.000 0.439 153 P HA -0.235 nan 4.420 nan 0.000 0.218 153 P C 1.221 178.430 177.300 -0.152 0.000 1.146 153 P CA 1.757 64.702 63.100 -0.259 0.000 0.813 153 P CB 0.082 31.665 31.700 -0.196 0.000 0.778 154 S N -0.800 114.817 115.700 -0.138 0.000 2.489 154 S HA -0.066 4.402 4.470 -0.002 0.000 0.228 154 S C 1.176 175.790 174.600 0.023 0.000 0.995 154 S CA 0.621 58.798 58.200 -0.040 0.000 0.934 154 S CB -1.207 61.966 63.200 -0.046 0.000 0.771 154 S HN 0.221 nan 8.310 nan 0.000 0.522 155 N N 1.173 119.856 118.700 -0.029 0.000 2.320 155 N HA 0.313 5.052 4.740 -0.002 0.000 0.237 155 N C -0.703 174.767 175.510 -0.066 0.000 1.129 155 N CA -0.287 52.770 53.050 0.012 0.000 0.854 155 N CB -0.096 38.426 38.487 0.058 0.000 1.083 155 N HN 0.372 nan 8.380 nan 0.000 0.504 156 L N 0.581 121.751 121.223 -0.087 0.000 2.345 156 L HA 0.681 5.020 4.340 -0.002 0.000 0.274 156 L C -0.375 176.449 176.870 -0.077 0.000 0.999 156 L CA -1.120 53.653 54.840 -0.112 0.000 0.849 156 L CB 1.567 43.535 42.059 -0.152 0.000 1.220 156 L HN 0.120 nan 8.230 nan 0.000 0.422 157 A N 4.056 126.835 122.820 -0.069 0.000 2.328 157 A HA 0.729 5.048 4.320 -0.002 0.000 0.284 157 A C -0.329 177.212 177.584 -0.071 0.000 1.160 157 A CA -0.319 51.683 52.037 -0.058 0.000 0.818 157 A CB 0.847 19.816 19.000 -0.052 0.000 1.087 157 A HN 0.423 nan 8.150 nan 0.000 0.504 158 V N 3.811 123.691 119.914 -0.057 0.000 2.588 158 V HA 0.349 4.468 4.120 -0.002 0.000 0.304 158 V C -0.202 175.871 176.094 -0.036 0.000 1.042 158 V CA -0.977 61.287 62.300 -0.059 0.000 0.877 158 V CB 1.645 33.430 31.823 -0.063 0.000 0.996 158 V HN 1.101 nan 8.190 nan 0.000 0.425 159 N N 2.871 121.555 118.700 -0.027 0.000 2.538 159 N HA 0.282 5.021 4.740 -0.002 0.000 0.292 159 N C 0.595 176.107 175.510 0.003 0.000 1.262 159 N CA -0.647 52.398 53.050 -0.008 0.000 0.976 159 N CB 0.631 39.115 38.487 -0.005 0.000 1.161 159 N HN 0.514 nan 8.380 nan 0.000 0.598 160 E N -0.983 119.224 120.200 0.012 0.000 2.204 160 E HA -0.059 4.290 4.350 -0.002 0.000 0.194 160 E C 0.011 176.630 176.600 0.031 0.000 0.989 160 E CA 1.086 57.494 56.400 0.014 0.000 0.824 160 E CB -0.255 29.454 29.700 0.016 0.000 0.756 160 E HN 0.562 nan 8.360 nan 0.000 0.477 161 D N -0.169 120.262 120.400 0.051 0.000 2.323 161 D HA 0.027 4.666 4.640 -0.002 0.000 0.239 161 D C -0.082 176.319 176.300 0.169 0.000 1.129 161 D CA 0.134 54.188 54.000 0.091 0.000 0.865 161 D CB -0.020 40.832 40.800 0.088 0.000 0.913 161 D HN 0.106 nan 8.370 nan 0.000 0.517 162 C N 1.684 121.053 119.300 0.116 0.000 4.331 162 C HA -0.185 4.274 4.460 -0.002 0.000 0.293 162 C C 0.569 175.624 174.990 0.109 0.000 1.436 162 C CA 0.301 59.397 59.018 0.130 0.000 1.993 162 C CB -2.183 25.684 27.740 0.212 0.000 1.266 162 C HN 0.372 nan 8.230 nan 0.000 0.795 163 E N -0.454 119.786 120.200 0.067 0.000 2.301 163 E HA 0.592 4.941 4.350 -0.002 0.000 0.275 163 E C -0.116 176.410 176.600 -0.122 0.000 1.030 163 E CA -0.273 56.101 56.400 -0.044 0.000 0.852 163 E CB 1.364 31.081 29.700 0.029 0.000 1.060 163 E HN 0.549 nan 8.360 nan 0.000 0.401 164 L N 2.154 123.259 121.223 -0.195 0.000 2.381 164 L HA 0.489 4.828 4.340 -0.002 0.000 0.268 164 L C -1.342 175.438 176.870 -0.149 0.000 0.997 164 L CA -0.580 54.151 54.840 -0.183 0.000 0.818 164 L CB 1.338 43.250 42.059 -0.246 0.000 1.310 164 L HN 0.392 nan 8.230 nan 0.000 0.416 165 K N 5.097 125.427 120.400 -0.116 0.000 2.378 165 K HA 0.532 4.851 4.320 -0.002 0.000 0.252 165 K C -1.174 175.372 176.600 -0.090 0.000 0.931 165 K CA -0.646 55.590 56.287 -0.085 0.000 0.794 165 K CB 2.448 34.914 32.500 -0.057 0.000 1.181 165 K HN 0.513 nan 8.250 nan 0.000 0.425 166 I N 4.877 125.396 120.570 -0.086 0.000 2.379 166 I HA 0.096 4.265 4.170 -0.002 0.000 0.290 166 I C -0.425 175.685 176.117 -0.013 0.000 1.063 166 I CA -0.251 60.975 61.300 -0.123 0.000 1.351 166 I CB 0.077 37.959 38.000 -0.196 0.000 1.410 166 I HN 0.258 nan 8.210 nan 0.000 0.505 167 L N 4.954 126.175 121.223 -0.004 0.000 2.299 167 L HA 0.520 4.859 4.340 -0.002 0.000 0.268 167 L C 0.205 177.162 176.870 0.145 0.000 1.012 167 L CA -0.769 54.134 54.840 0.105 0.000 0.816 167 L CB 0.472 42.570 42.059 0.065 0.000 1.355 167 L HN 0.429 nan 8.230 nan 0.000 0.457 168 D N 0.313 120.842 120.400 0.214 0.000 3.278 168 D HA -0.228 4.411 4.640 -0.002 0.000 0.233 168 D C 0.265 176.614 176.300 0.081 0.000 1.149 168 D CA 0.429 54.537 54.000 0.180 0.000 0.957 168 D CB -0.405 40.499 40.800 0.175 0.000 0.913 168 D HN 0.435 nan 8.370 nan 0.000 0.409 169 F N 0.707 120.557 119.950 -0.167 0.000 2.773 169 F HA 0.140 4.665 4.527 -0.002 0.000 0.299 169 F C 2.318 177.896 175.800 -0.370 0.000 1.204 169 F CA 1.097 58.755 58.000 -0.570 0.000 1.454 169 F CB -0.218 38.575 39.000 -0.346 0.000 1.117 169 F HN 0.529 nan 8.300 nan 0.000 0.590 170 G N -0.445 108.335 108.800 -0.032 0.000 2.160 170 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.251 170 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.251 170 G C 1.092 175.968 174.900 -0.040 0.000 1.008 170 G CA 0.314 45.417 45.100 0.004 0.000 0.724 170 G HN 0.256 nan 8.290 nan 0.000 0.514 171 L N 0.443 121.647 121.223 -0.031 0.000 2.051 171 L HA 0.051 4.390 4.340 -0.002 0.000 0.214 171 L C 2.611 179.430 176.870 -0.085 0.000 1.076 171 L CA 2.235 57.052 54.840 -0.039 0.000 0.758 171 L CB -1.294 40.743 42.059 -0.038 0.000 0.890 171 L HN 0.892 nan 8.230 nan 0.000 0.433 172 A N 2.042 124.780 122.820 -0.138 0.000 2.797 172 A HA 0.175 4.494 4.320 -0.002 0.000 0.296 172 A C 0.580 178.034 177.584 -0.216 0.000 1.580 172 A CA -0.585 51.341 52.037 -0.185 0.000 1.277 172 A CB -0.699 18.172 19.000 -0.216 0.000 1.101 172 A HN 0.348 nan 8.150 nan 0.000 0.562 173 R N 2.764 123.183 120.500 -0.134 0.000 2.705 173 R HA -0.064 4.275 4.340 -0.002 0.000 0.264 173 R C -0.825 175.396 176.300 -0.131 0.000 0.988 173 R CA 0.797 56.849 56.100 -0.080 0.000 1.103 173 R CB -0.130 30.170 30.300 0.000 0.000 0.950 173 R HN 0.669 nan 8.270 nan 0.000 0.427 174 H N 1.013 120.062 119.070 -0.035 0.000 2.629 174 H HA 0.057 4.612 4.556 -0.002 0.000 0.357 174 H C 0.291 175.604 175.328 -0.026 0.000 1.121 174 H CA 0.643 56.669 56.048 -0.037 0.000 1.406 174 H CB 0.917 30.652 29.762 -0.045 0.000 1.456 174 H HN 0.749 nan 8.280 nan 0.000 0.579 175 T N -0.334 114.266 114.554 0.076 0.000 2.898 175 T HA -0.040 4.309 4.350 -0.002 0.000 0.301 175 T C 1.038 175.773 174.700 0.058 0.000 1.049 175 T CA -0.836 61.290 62.100 0.044 0.000 1.095 175 T CB 0.761 69.641 68.868 0.020 0.000 0.976 175 T HN 0.405 nan 8.240 nan 0.000 0.539 176 D N 1.087 121.511 120.400 0.038 0.000 2.149 176 D HA -0.148 4.490 4.640 -0.002 0.000 0.194 176 D C 1.594 177.918 176.300 0.039 0.000 1.001 176 D CA 1.830 55.851 54.000 0.035 0.000 0.849 176 D CB -0.363 40.443 40.800 0.010 0.000 0.939 176 D HN 0.886 nan 8.370 nan 0.000 0.449 177 D N 0.292 120.708 120.400 0.027 0.000 2.117 177 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 177 D C 1.723 178.035 176.300 0.019 0.000 0.982 177 D CA 0.923 54.936 54.000 0.021 0.000 0.828 177 D CB 0.047 40.854 40.800 0.012 0.000 0.967 177 D HN 0.189 nan 8.370 nan 0.000 0.464 178 E N -0.934 119.281 120.200 0.026 0.000 2.209 178 E HA -0.131 4.218 4.350 -0.002 0.000 0.196 178 E C 1.347 177.930 176.600 -0.027 0.000 0.993 178 E CA 0.661 57.072 56.400 0.019 0.000 0.819 178 E CB 0.034 29.790 29.700 0.095 0.000 0.745 178 E HN 0.387 nan 8.360 nan 0.000 0.477 179 M N 0.438 120.035 119.600 -0.006 0.000 2.431 179 M HA 0.085 4.564 4.480 -0.002 0.000 0.237 179 M C 0.117 176.441 176.300 0.040 0.000 1.130 179 M CA 0.530 55.805 55.300 -0.041 0.000 1.002 179 M CB 0.267 32.868 32.600 0.002 0.000 1.524 179 M HN -0.187 nan 8.290 nan 0.000 0.482 180 T N 0.854 115.443 114.554 0.057 0.000 2.799 180 T HA 0.606 4.954 4.350 -0.002 0.000 0.286 180 T C 0.747 175.488 174.700 0.067 0.000 0.973 180 T CA 0.475 62.642 62.100 0.111 0.000 1.035 180 T CB 1.748 70.660 68.868 0.073 0.000 0.932 180 T HN 0.652 nan 8.240 nan 0.000 0.469 181 G N 2.263 111.133 108.800 0.117 0.000 2.499 181 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.232 181 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.232 181 G C -0.688 174.326 174.900 0.191 0.000 1.251 181 G CA -0.402 44.785 45.100 0.144 0.000 0.917 181 G HN 0.751 nan 8.290 nan 0.000 0.580 182 Y N 1.910 122.269 120.300 0.098 0.000 2.724 182 Y HA 0.500 5.049 4.550 -0.002 0.000 0.332 182 Y C 0.751 176.657 175.900 0.011 0.000 1.276 182 Y CA -0.065 58.172 58.100 0.228 0.000 1.597 182 Y CB -0.054 38.556 38.460 0.249 0.000 1.584 182 Y HN 1.030 nan 8.280 nan 0.000 0.478 183 V N 1.069 120.636 119.914 -0.579 0.000 2.709 183 V HA 0.737 4.856 4.120 -0.002 0.000 0.308 183 V C 0.629 175.641 176.094 -1.804 0.000 1.062 183 V CA -0.375 61.355 62.300 -0.950 0.000 0.901 183 V CB 1.121 32.669 31.823 -0.458 0.000 1.003 183 V HN 0.495 nan 8.190 nan 0.000 0.425 184 A N 2.666 124.519 122.820 -1.612 0.000 2.070 184 A HA -0.073 4.246 4.320 -0.002 0.000 0.220 184 A C 2.092 179.390 177.584 -0.476 0.000 1.159 184 A CA 2.314 53.708 52.037 -1.071 0.000 0.656 184 A CB -0.943 17.824 19.000 -0.388 0.000 0.800 184 A HN 1.552 nan 8.150 nan 0.000 0.453 185 T N -2.857 111.412 114.554 -0.474 0.000 2.946 185 T HA -0.147 4.202 4.350 -0.002 0.000 0.271 185 T C 1.734 176.232 174.700 -0.335 0.000 1.104 185 T CA 1.541 63.426 62.100 -0.358 0.000 1.114 185 T CB -0.165 68.489 68.868 -0.357 0.000 0.867 185 T HN 0.551 nan 8.240 nan 0.000 0.513 186 R N -1.585 118.692 120.500 -0.371 0.000 2.369 186 R HA 0.164 4.503 4.340 -0.002 0.000 0.210 186 R C 1.443 177.709 176.300 -0.057 0.000 0.881 186 R CA -0.184 55.764 56.100 -0.253 0.000 1.031 186 R CB 0.174 30.272 30.300 -0.336 0.000 1.184 186 R HN 0.347 nan 8.270 nan 0.000 0.581 187 W N 0.246 121.451 121.300 -0.158 0.000 2.387 187 W HA -0.130 4.529 4.660 -0.001 0.000 0.272 187 W C 0.698 177.005 176.519 -0.353 0.000 1.224 187 W CA 0.767 57.929 57.345 -0.305 0.000 1.210 187 W CB -0.542 28.595 29.460 -0.538 0.000 1.125 187 W HN 0.172 nan 8.180 nan 0.000 0.572 188 Y N -0.587 119.859 120.300 0.243 0.000 2.467 188 Y HA 0.244 4.793 4.550 -0.002 0.000 0.250 188 Y C 1.199 177.239 175.900 0.233 0.000 1.155 188 Y CA -0.447 57.791 58.100 0.230 0.000 1.249 188 Y CB -0.249 38.282 38.460 0.117 0.000 1.146 188 Y HN -0.444 nan 8.280 nan 0.000 0.524 189 R N 1.546 122.176 120.500 0.215 0.000 2.438 189 R HA 0.443 4.782 4.340 -0.002 0.000 0.287 189 R C 0.286 176.519 176.300 -0.112 0.000 1.077 189 R CA -0.243 55.877 56.100 0.033 0.000 1.034 189 R CB 0.693 30.924 30.300 -0.115 0.000 0.993 189 R HN 0.185 nan 8.270 nan 0.000 0.459 190 A N 5.493 128.152 122.820 -0.267 0.000 2.498 190 A HA 0.173 4.492 4.320 -0.002 0.000 0.239 190 A C -1.135 175.955 177.584 -0.823 0.000 1.068 190 A CA -1.021 50.530 52.037 -0.810 0.000 0.766 190 A CB 0.024 18.760 19.000 -0.439 0.000 1.003 190 A HN 0.465 nan 8.150 nan 0.000 0.497 191 P HA -0.238 nan 4.420 nan 0.000 0.217 191 P C 1.128 177.649 177.300 -1.298 0.000 1.148 191 P CA 1.745 64.175 63.100 -1.117 0.000 0.828 191 P CB 0.043 31.005 31.700 -1.230 0.000 0.783 192 E N 0.549 120.146 120.200 -1.005 0.000 2.208 192 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 192 E C 1.982 178.353 176.600 -0.381 0.000 0.988 192 E CA 1.031 57.038 56.400 -0.655 0.000 0.828 192 E CB -0.959 28.662 29.700 -0.132 0.000 0.763 192 E HN 0.319 nan 8.360 nan 0.000 0.478 193 I N 0.387 120.742 120.570 -0.359 0.000 2.339 193 I HA -0.091 4.077 4.170 -0.002 0.000 0.245 193 I C 3.002 178.969 176.117 -0.249 0.000 1.096 193 I CA 0.710 61.854 61.300 -0.260 0.000 1.408 193 I CB -0.467 37.339 38.000 -0.323 0.000 1.092 193 I HN -0.016 nan 8.210 nan 0.000 0.423 194 M N 0.933 120.339 119.600 -0.322 0.000 2.108 194 M HA -0.230 4.248 4.480 -0.002 0.000 0.257 194 M C 1.518 177.750 176.300 -0.112 0.000 1.071 194 M CA 2.086 57.246 55.300 -0.232 0.000 1.093 194 M CB 0.142 32.556 32.600 -0.309 0.000 1.345 194 M HN 0.216 nan 8.290 nan 0.000 0.403 195 L N -0.405 120.657 121.223 -0.268 0.000 2.766 195 L HA 0.241 4.579 4.340 -0.002 0.000 0.242 195 L C 0.336 177.189 176.870 -0.028 0.000 1.136 195 L CA 0.465 55.225 54.840 -0.132 0.000 0.933 195 L CB -1.016 40.933 42.059 -0.184 0.000 1.241 195 L HN 0.451 nan 8.230 nan 0.000 0.522 196 N N -1.058 117.591 118.700 -0.086 0.000 2.708 196 N HA -0.255 4.484 4.740 -0.002 0.000 0.255 196 N C 0.466 176.085 175.510 0.182 0.000 1.046 196 N CA 0.237 53.310 53.050 0.038 0.000 0.715 196 N CB -0.445 38.068 38.487 0.044 0.000 0.895 196 N HN 0.228 nan 8.380 nan 0.000 0.545 197 W N 0.252 121.538 121.300 -0.023 0.000 2.576 197 W HA 0.282 4.941 4.660 -0.002 0.000 0.270 197 W C 1.164 177.656 176.519 -0.045 0.000 1.255 197 W CA 0.671 57.998 57.345 -0.030 0.000 1.314 197 W CB -0.304 29.137 29.460 -0.033 0.000 1.101 197 W HN 0.412 nan 8.180 nan 0.000 0.595 198 M N -2.646 117.062 119.600 0.178 0.000 2.853 198 M HA 0.273 4.752 4.480 -0.002 0.000 0.273 198 M C -1.366 174.942 176.300 0.015 0.000 1.128 198 M CA -0.914 54.420 55.300 0.056 0.000 0.814 198 M CB 1.425 34.103 32.600 0.129 0.000 1.667 198 M HN -0.213 nan 8.290 nan 0.000 0.519 199 H N 1.950 121.050 119.070 0.050 0.000 3.145 199 H HA 0.220 4.775 4.556 -0.002 0.000 0.288 199 H C -0.879 174.431 175.328 -0.031 0.000 0.969 199 H CA 0.984 57.008 56.048 -0.040 0.000 1.444 199 H CB -0.176 29.535 29.762 -0.086 0.000 1.500 199 H HN 0.516 nan 8.280 nan 0.000 0.552 200 Y N 2.155 122.522 120.300 0.113 0.000 2.340 200 Y HA 0.378 4.926 4.550 -0.002 0.000 0.327 200 Y C 0.146 176.077 175.900 0.051 0.000 1.321 200 Y CA -1.273 56.862 58.100 0.058 0.000 1.433 200 Y CB 0.740 39.211 38.460 0.019 0.000 1.373 200 Y HN 0.785 nan 8.280 nan 0.000 0.538 201 N N -1.840 117.025 118.700 0.275 0.000 3.439 201 N HA 0.111 4.850 4.740 -0.002 0.000 0.313 201 N C 0.001 175.607 175.510 0.160 0.000 1.598 201 N CA -0.382 52.756 53.050 0.147 0.000 0.830 201 N CB 0.221 38.724 38.487 0.028 0.000 1.849 201 N HN 0.749 nan 8.380 nan 0.000 0.598 202 Q N -1.111 118.678 119.800 -0.019 0.000 2.364 202 Q HA -0.097 4.242 4.340 -0.002 0.000 0.207 202 Q C 0.754 176.665 176.000 -0.148 0.000 0.970 202 Q CA 1.927 57.589 55.803 -0.235 0.000 0.888 202 Q CB -0.736 27.574 28.738 -0.713 0.000 0.951 202 Q HN 0.798 nan 8.270 nan 0.000 0.469 203 T N -0.763 113.786 114.554 -0.009 0.000 2.897 203 T HA -0.145 4.204 4.350 -0.002 0.000 0.271 203 T C 1.967 176.760 174.700 0.155 0.000 1.084 203 T CA 1.291 63.446 62.100 0.092 0.000 1.123 203 T CB -0.847 68.083 68.868 0.103 0.000 0.865 203 T HN 0.360 nan 8.240 nan 0.000 0.496 204 V N 0.925 120.919 119.914 0.133 0.000 2.392 204 V HA -0.193 3.926 4.120 -0.002 0.000 0.249 204 V C 2.126 178.330 176.094 0.184 0.000 1.059 204 V CA 2.159 64.532 62.300 0.121 0.000 1.051 204 V CB -0.996 30.836 31.823 0.016 0.000 0.658 204 V HN 0.281 nan 8.190 nan 0.000 0.455 205 D N 0.668 121.188 120.400 0.200 0.000 2.218 205 D HA -0.083 4.555 4.640 -0.002 0.000 0.204 205 D C 2.183 178.596 176.300 0.189 0.000 0.976 205 D CA 1.447 55.568 54.000 0.201 0.000 0.853 205 D CB -0.195 40.770 40.800 0.276 0.000 0.939 205 D HN 0.447 nan 8.370 nan 0.000 0.481 206 I N 0.149 120.856 120.570 0.228 0.000 2.315 206 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 206 I C 2.350 178.575 176.117 0.180 0.000 1.117 206 I CA 0.596 62.004 61.300 0.180 0.000 1.404 206 I CB -0.876 37.232 38.000 0.181 0.000 1.071 206 I HN 0.254 nan 8.210 nan 0.000 0.419 207 W N 2.383 123.732 121.300 0.082 0.000 2.335 207 W HA -0.241 4.418 4.660 -0.002 0.000 0.311 207 W C 2.577 179.161 176.519 0.108 0.000 1.213 207 W CA 1.998 59.398 57.345 0.092 0.000 1.274 207 W CB -0.328 29.171 29.460 0.065 0.000 1.148 207 W HN 0.113 nan 8.180 nan 0.000 0.498 208 S N 0.887 116.783 115.700 0.326 0.000 2.370 208 S HA -0.215 4.254 4.470 -0.002 0.000 0.226 208 S C 1.868 176.528 174.600 0.100 0.000 1.033 208 S CA 1.901 60.244 58.200 0.240 0.000 1.011 208 S CB -0.954 62.344 63.200 0.164 0.000 0.852 208 S HN 0.144 nan 8.310 nan 0.000 0.457 209 V N 2.032 121.969 119.914 0.038 0.000 2.287 209 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 209 V C 2.706 178.775 176.094 -0.041 0.000 1.053 209 V CA 2.008 64.300 62.300 -0.013 0.000 1.027 209 V CB -1.767 30.048 31.823 -0.014 0.000 0.646 209 V HN 0.588 nan 8.190 nan 0.000 0.447 210 G N -0.828 107.914 108.800 -0.097 0.000 2.491 210 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.218 210 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.218 210 G C 1.755 176.536 174.900 -0.197 0.000 1.180 210 G CA 1.495 46.479 45.100 -0.194 0.000 0.774 210 G HN 0.542 nan 8.290 nan 0.000 0.562 211 C N 0.307 119.506 119.300 -0.168 0.000 2.401 211 C HA -0.041 4.418 4.460 -0.002 0.000 0.276 211 C C 2.853 177.885 174.990 0.069 0.000 1.233 211 C CA 0.675 59.654 59.018 -0.065 0.000 1.753 211 C CB -1.092 26.724 27.740 0.126 0.000 2.029 211 C HN 0.479 nan 8.230 nan 0.000 0.478 212 I N 0.191 120.836 120.570 0.126 0.000 2.202 212 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 212 I C 2.676 178.800 176.117 0.012 0.000 1.091 212 I CA 1.796 63.146 61.300 0.084 0.000 1.368 212 I CB -0.458 37.534 38.000 -0.013 0.000 1.058 212 I HN 0.373 nan 8.210 nan 0.000 0.410 213 M N 0.745 120.326 119.600 -0.032 0.000 2.108 213 M HA -0.231 4.248 4.480 -0.002 0.000 0.261 213 M C 2.388 178.620 176.300 -0.113 0.000 1.066 213 M CA 2.246 57.514 55.300 -0.054 0.000 1.107 213 M CB -0.149 32.407 32.600 -0.073 0.000 1.356 213 M HN 0.256 nan 8.290 nan 0.000 0.406 214 A N -0.052 122.660 122.820 -0.180 0.000 1.940 214 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 214 A C 1.946 179.507 177.584 -0.039 0.000 1.176 214 A CA 2.121 54.043 52.037 -0.191 0.000 0.631 214 A CB -0.909 17.982 19.000 -0.181 0.000 0.814 214 A HN 0.764 nan 8.150 nan 0.000 0.446 215 E N -0.169 120.017 120.200 -0.023 0.000 2.216 215 E HA -0.053 4.296 4.350 -0.002 0.000 0.192 215 E C 1.795 178.410 176.600 0.026 0.000 0.988 215 E CA 0.529 56.936 56.400 0.012 0.000 0.834 215 E CB -0.172 29.567 29.700 0.064 0.000 0.772 215 E HN 0.627 nan 8.360 nan 0.000 0.479 216 L N 0.543 121.781 121.223 0.025 0.000 2.093 216 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 216 L C 2.437 179.336 176.870 0.048 0.000 1.085 216 L CA 0.702 55.566 54.840 0.040 0.000 0.755 216 L CB -0.381 41.708 42.059 0.050 0.000 0.904 216 L HN 0.271 nan 8.230 nan 0.000 0.435 217 L N -0.419 120.821 121.223 0.029 0.000 2.072 217 L HA -0.131 4.208 4.340 -0.002 0.000 0.205 217 L C 2.670 179.576 176.870 0.061 0.000 1.079 217 L CA 1.864 56.728 54.840 0.040 0.000 0.752 217 L CB -0.693 41.356 42.059 -0.016 0.000 0.906 217 L HN 0.415 nan 8.230 nan 0.000 0.436 218 T N -4.794 109.796 114.554 0.060 0.000 3.015 218 T HA 0.241 4.589 4.350 -0.002 0.000 0.250 218 T C 1.525 176.235 174.700 0.018 0.000 1.057 218 T CA 0.549 62.676 62.100 0.045 0.000 1.066 218 T CB 0.721 69.611 68.868 0.036 0.000 0.959 218 T HN 0.411 nan 8.240 nan 0.000 0.488 219 G N 1.879 110.690 108.800 0.020 0.000 2.179 219 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.260 219 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.260 219 G C 0.077 174.978 174.900 0.001 0.000 0.977 219 G CA -0.035 45.074 45.100 0.016 0.000 0.641 219 G HN 0.692 nan 8.290 nan 0.000 0.533 220 R N 0.103 120.589 120.500 -0.023 0.000 2.795 220 R HA 0.570 4.908 4.340 -0.002 0.000 0.275 220 R C -0.202 176.032 176.300 -0.109 0.000 0.981 220 R CA -0.418 55.643 56.100 -0.065 0.000 0.917 220 R CB 0.720 30.965 30.300 -0.093 0.000 1.202 220 R HN 0.142 nan 8.270 nan 0.000 0.469 221 T N 2.383 116.832 114.554 -0.175 0.000 2.916 221 T HA 0.011 4.360 4.350 -0.002 0.000 0.303 221 T C 1.544 176.016 174.700 -0.379 0.000 1.025 221 T CA -0.271 61.660 62.100 -0.282 0.000 1.142 221 T CB 0.639 69.191 68.868 -0.527 0.000 0.947 221 T HN 0.363 nan 8.240 nan 0.000 0.544 222 L N 2.341 123.293 121.223 -0.451 0.000 2.023 222 L HA 0.224 4.563 4.340 -0.002 0.000 0.205 222 L C 0.272 176.625 176.870 -0.862 0.000 1.073 222 L CA 1.758 56.175 54.840 -0.705 0.000 0.745 222 L CB -0.190 41.343 42.059 -0.877 0.000 0.900 222 L HN 0.643 nan 8.230 nan 0.000 0.435 223 F N 1.007 120.780 119.950 -0.295 0.000 2.531 223 F HA 0.397 4.923 4.527 -0.002 0.000 0.333 223 F C -2.070 173.407 175.800 -0.538 0.000 1.292 223 F CA -2.492 55.346 58.000 -0.269 0.000 1.184 223 F CB 0.141 39.087 39.000 -0.090 0.000 1.426 223 F HN 0.024 nan 8.300 nan 0.000 0.559 224 P HA 0.111 nan 4.420 nan 0.000 0.226 224 P C 0.652 177.720 177.300 -0.387 0.000 1.783 224 P CA 0.263 62.547 63.100 -1.360 0.000 0.980 224 P CB 0.182 31.269 31.700 -1.022 0.000 1.967 225 G N 1.327 110.083 108.800 -0.073 0.000 2.432 225 G HA2 0.130 4.089 3.960 -0.002 0.000 0.239 225 G HA3 0.130 4.089 3.960 -0.002 0.000 0.239 225 G C 1.264 176.428 174.900 0.441 0.000 1.291 225 G CA -0.108 45.113 45.100 0.203 0.000 0.863 225 G HN 0.341 nan 8.290 nan 0.000 0.560 226 T N -1.520 113.247 114.554 0.355 0.000 3.072 226 T HA 0.137 4.486 4.350 -0.002 0.000 0.266 226 T C 0.516 175.382 174.700 0.276 0.000 1.127 226 T CA 1.062 63.383 62.100 0.367 0.000 1.107 226 T CB -0.447 68.519 68.868 0.164 0.000 0.910 226 T HN 0.826 nan 8.240 nan 0.000 0.513 227 D N -2.114 118.424 120.400 0.231 0.000 2.809 227 D HA 0.202 4.841 4.640 -0.002 0.000 0.336 227 D C 0.053 176.462 176.300 0.182 0.000 1.367 227 D CA -0.845 53.279 54.000 0.207 0.000 0.815 227 D CB -0.011 40.898 40.800 0.182 0.000 1.381 227 D HN -0.087 nan 8.370 nan 0.000 0.471 228 H N -0.639 118.458 119.070 0.045 0.000 2.353 228 H HA 0.037 4.592 4.556 -0.002 0.000 0.300 228 H C 1.556 176.905 175.328 0.034 0.000 1.090 228 H CA 1.712 57.771 56.048 0.019 0.000 1.327 228 H CB -0.054 29.698 29.762 -0.017 0.000 1.383 228 H HN 0.311 nan 8.280 nan 0.000 0.508 229 I N 0.182 120.864 120.570 0.186 0.000 2.235 229 I HA -0.169 4.000 4.170 -0.002 0.000 0.241 229 I C 2.126 178.328 176.117 0.143 0.000 1.085 229 I CA 1.206 62.597 61.300 0.152 0.000 1.378 229 I CB -1.049 37.007 38.000 0.094 0.000 1.076 229 I HN 0.236 nan 8.210 nan 0.000 0.415 230 D N 0.707 121.182 120.400 0.125 0.000 2.149 230 D HA -0.293 4.346 4.640 -0.002 0.000 0.194 230 D C 2.246 178.606 176.300 0.101 0.000 1.001 230 D CA 1.641 55.707 54.000 0.110 0.000 0.849 230 D CB -0.011 40.856 40.800 0.112 0.000 0.939 230 D HN 0.353 nan 8.370 nan 0.000 0.449 231 Q N -0.912 118.947 119.800 0.099 0.000 2.119 231 Q HA -0.129 4.210 4.340 -0.002 0.000 0.201 231 Q C 2.192 178.184 176.000 -0.014 0.000 0.972 231 Q CA 0.793 56.632 55.803 0.060 0.000 0.847 231 Q CB -0.185 28.587 28.738 0.056 0.000 0.903 231 Q HN 0.366 nan 8.270 nan 0.000 0.433 232 L N 1.208 122.440 121.223 0.015 0.000 2.042 232 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 232 L C 1.918 178.808 176.870 0.033 0.000 1.076 232 L CA 1.910 56.760 54.840 0.016 0.000 0.749 232 L CB -0.293 41.850 42.059 0.140 0.000 0.893 232 L HN 0.072 nan 8.230 nan 0.000 0.432 233 K N -0.763 119.680 120.400 0.071 0.000 2.026 233 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 233 K C 2.069 178.703 176.600 0.058 0.000 1.048 233 K CA 1.811 58.138 56.287 0.067 0.000 0.929 233 K CB -0.399 32.148 32.500 0.079 0.000 0.713 233 K HN 0.333 nan 8.250 nan 0.000 0.439 234 L N 0.898 122.161 121.223 0.067 0.000 2.013 234 L HA -0.259 4.080 4.340 -0.002 0.000 0.212 234 L C 2.436 179.378 176.870 0.120 0.000 1.073 234 L CA 1.406 56.327 54.840 0.134 0.000 0.753 234 L CB -0.638 41.557 42.059 0.226 0.000 0.890 234 L HN 0.212 nan 8.230 nan 0.000 0.432 235 I N -0.239 120.229 120.570 -0.170 0.000 2.127 235 I HA -0.330 3.839 4.170 -0.002 0.000 0.241 235 I C 2.452 178.580 176.117 0.018 0.000 1.075 235 I CA 1.506 62.579 61.300 -0.379 0.000 1.334 235 I CB -0.281 37.421 38.000 -0.496 0.000 1.040 235 I HN 0.229 nan 8.210 nan 0.000 0.405 236 L N 0.122 121.370 121.223 0.043 0.000 2.201 236 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 236 L C 2.718 179.650 176.870 0.103 0.000 1.105 236 L CA 0.925 55.820 54.840 0.092 0.000 0.775 236 L CB -0.629 41.472 42.059 0.070 0.000 0.913 236 L HN 0.265 nan 8.230 nan 0.000 0.440 237 R N 0.701 121.258 120.500 0.095 0.000 2.083 237 R HA -0.222 4.117 4.340 -0.002 0.000 0.237 237 R C 2.335 178.704 176.300 0.115 0.000 1.137 237 R CA 1.626 57.779 56.100 0.088 0.000 0.951 237 R CB -0.262 30.081 30.300 0.072 0.000 0.851 237 R HN 0.201 nan 8.270 nan 0.000 0.434 238 L N 0.089 121.409 121.223 0.162 0.000 2.027 238 L HA -0.052 4.287 4.340 -0.002 0.000 0.206 238 L C 1.923 178.971 176.870 0.297 0.000 1.074 238 L CA 1.552 56.495 54.840 0.173 0.000 0.745 238 L CB -0.148 42.028 42.059 0.196 0.000 0.898 238 L HN 0.073 nan 8.230 nan 0.000 0.433 239 V N -0.620 119.478 119.914 0.307 0.000 3.644 239 V HA 0.455 4.574 4.120 -0.002 0.000 0.267 239 V C 0.744 176.977 176.094 0.233 0.000 1.277 239 V CA 0.541 63.053 62.300 0.353 0.000 1.096 239 V CB -0.436 31.636 31.823 0.415 0.000 0.828 239 V HN 0.710 nan 8.190 nan 0.000 0.446 240 G N 0.845 109.749 108.800 0.174 0.000 2.692 240 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.686 240 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.686 240 G C -0.141 174.817 174.900 0.097 0.000 1.243 240 G CA -0.428 44.742 45.100 0.117 0.000 0.782 240 G HN 0.535 nan 8.290 nan 0.000 0.625 241 T N 1.034 115.622 114.554 0.056 0.000 2.898 241 T HA 0.598 4.947 4.350 -0.002 0.000 0.301 241 T C -1.626 173.084 174.700 0.016 0.000 1.049 241 T CA -0.540 61.576 62.100 0.026 0.000 1.095 241 T CB 1.238 70.101 68.868 -0.010 0.000 0.976 241 T HN 0.646 nan 8.240 nan 0.000 0.539 242 P HA 0.303 nan 4.420 nan 0.000 0.269 242 P C 0.489 177.764 177.300 -0.041 0.000 1.215 242 P CA -0.211 62.869 63.100 -0.033 0.000 0.780 242 P CB 0.220 31.850 31.700 -0.117 0.000 0.898 243 G N 0.144 108.928 108.800 -0.027 0.000 2.535 243 G HA2 0.407 4.366 3.960 -0.002 0.000 0.303 243 G HA3 0.407 4.366 3.960 -0.002 0.000 0.303 243 G C 1.064 175.937 174.900 -0.045 0.000 1.237 243 G CA -0.127 44.956 45.100 -0.028 0.000 0.986 243 G HN 0.457 nan 8.290 nan 0.000 0.494 244 A N -0.932 121.865 122.820 -0.038 0.000 1.978 244 A HA -0.067 4.252 4.320 -0.002 0.000 0.220 244 A C 1.999 179.559 177.584 -0.040 0.000 1.170 244 A CA 2.143 54.154 52.037 -0.044 0.000 0.636 244 A CB -0.493 18.488 19.000 -0.032 0.000 0.810 244 A HN 0.772 nan 8.150 nan 0.000 0.448 245 E N -0.428 119.756 120.200 -0.026 0.000 2.051 245 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 245 E C 1.957 178.543 176.600 -0.023 0.000 0.991 245 E CA 1.060 57.450 56.400 -0.017 0.000 0.799 245 E CB -0.186 29.513 29.700 -0.002 0.000 0.748 245 E HN 0.607 nan 8.360 nan 0.000 0.449 246 L N 0.736 121.941 121.223 -0.030 0.000 2.141 246 L HA -0.143 4.195 4.340 -0.002 0.000 0.209 246 L C 2.307 179.111 176.870 -0.109 0.000 1.094 246 L CA 0.658 55.472 54.840 -0.043 0.000 0.763 246 L CB -0.093 41.947 42.059 -0.031 0.000 0.908 246 L HN 0.283 nan 8.230 nan 0.000 0.437 247 L N -0.260 120.885 121.223 -0.129 0.000 1.994 247 L HA -0.286 4.053 4.340 -0.002 0.000 0.208 247 L C 2.547 179.342 176.870 -0.126 0.000 1.071 247 L CA 1.466 56.204 54.840 -0.171 0.000 0.745 247 L CB -0.552 41.419 42.059 -0.146 0.000 0.892 247 L HN 0.163 nan 8.230 nan 0.000 0.431 248 K N 0.430 120.783 120.400 -0.079 0.000 2.077 248 K HA -0.257 4.062 4.320 -0.002 0.000 0.213 248 K C 2.046 178.620 176.600 -0.044 0.000 1.051 248 K CA 1.866 58.122 56.287 -0.052 0.000 0.929 248 K CB -0.128 32.353 32.500 -0.031 0.000 0.715 248 K HN 0.263 nan 8.250 nan 0.000 0.451 249 K N 0.322 120.700 120.400 -0.038 0.000 2.283 249 K HA -0.026 4.293 4.320 -0.002 0.000 0.202 249 K C 0.393 176.984 176.600 -0.015 0.000 1.048 249 K CA 0.496 56.777 56.287 -0.010 0.000 0.948 249 K CB -0.011 32.499 32.500 0.016 0.000 0.742 249 K HN 0.152 nan 8.250 nan 0.000 0.458 250 I N 2.150 122.672 120.570 -0.081 0.000 2.406 250 I HA -0.063 4.105 4.170 -0.002 0.000 0.293 250 I C 0.870 176.947 176.117 -0.066 0.000 1.101 250 I CA -0.109 61.127 61.300 -0.106 0.000 1.334 250 I CB 1.228 39.025 38.000 -0.338 0.000 1.421 250 I HN 0.089 nan 8.210 nan 0.000 0.513 251 S N 2.808 118.497 115.700 -0.017 0.000 2.406 251 S HA -0.120 4.349 4.470 -0.002 0.000 0.228 251 S C 1.216 175.804 174.600 -0.021 0.000 1.020 251 S CA 0.397 58.587 58.200 -0.017 0.000 0.965 251 S CB -0.041 63.146 63.200 -0.021 0.000 0.798 251 S HN 0.699 nan 8.310 nan 0.000 0.488 252 S N 2.367 118.062 115.700 -0.010 0.000 2.519 252 S HA 0.045 4.514 4.470 -0.002 0.000 0.320 252 S C 1.292 175.882 174.600 -0.018 0.000 1.179 252 S CA -0.393 57.810 58.200 0.004 0.000 1.173 252 S CB 0.009 63.246 63.200 0.062 0.000 1.224 252 S HN 0.244 nan 8.310 nan 0.000 0.542 253 E N 3.643 123.833 120.200 -0.017 0.000 2.097 253 E HA -0.138 4.211 4.350 -0.002 0.000 0.196 253 E C 1.804 178.398 176.600 -0.011 0.000 1.000 253 E CA 1.841 58.228 56.400 -0.022 0.000 0.804 253 E CB -0.278 29.415 29.700 -0.013 0.000 0.740 253 E HN 0.817 nan 8.360 nan 0.000 0.454 254 S N 0.741 116.446 115.700 0.008 0.000 2.345 254 S HA -0.084 4.385 4.470 -0.002 0.000 0.220 254 S C 2.236 176.871 174.600 0.058 0.000 1.031 254 S CA 1.184 59.401 58.200 0.028 0.000 0.996 254 S CB -0.466 62.749 63.200 0.026 0.000 0.882 254 S HN 0.421 nan 8.310 nan 0.000 0.445 255 A N 2.095 124.954 122.820 0.064 0.000 1.902 255 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 255 A C 2.199 179.772 177.584 -0.019 0.000 1.181 255 A CA 1.672 53.774 52.037 0.109 0.000 0.623 255 A CB -0.629 18.485 19.000 0.190 0.000 0.818 255 A HN 0.443 nan 8.150 nan 0.000 0.443 256 R N -0.363 120.067 120.500 -0.118 0.000 2.092 256 R HA -0.176 4.162 4.340 -0.002 0.000 0.231 256 R C 2.086 178.318 176.300 -0.113 0.000 1.119 256 R CA 1.729 57.716 56.100 -0.188 0.000 0.970 256 R CB -0.340 29.861 30.300 -0.166 0.000 0.864 256 R HN 0.669 nan 8.270 nan 0.000 0.440 257 N N -0.610 118.066 118.700 -0.039 0.000 2.188 257 N HA -0.231 4.508 4.740 -0.002 0.000 0.184 257 N C 1.673 177.199 175.510 0.027 0.000 1.018 257 N CA 1.152 54.196 53.050 -0.010 0.000 0.858 257 N CB -0.261 38.235 38.487 0.015 0.000 0.989 257 N HN 0.258 nan 8.380 nan 0.000 0.426 258 Y N 1.391 121.668 120.300 -0.037 0.000 2.181 258 Y HA -0.091 4.458 4.550 -0.002 0.000 0.288 258 Y C 1.740 177.628 175.900 -0.021 0.000 1.146 258 Y CA 1.602 59.693 58.100 -0.014 0.000 1.164 258 Y CB -0.385 38.085 38.460 0.017 0.000 0.982 258 Y HN 0.167 nan 8.280 nan 0.000 0.515 259 I N -0.137 120.245 120.570 -0.315 0.000 2.226 259 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 259 I C 2.052 177.981 176.117 -0.313 0.000 1.100 259 I CA 1.580 62.648 61.300 -0.387 0.000 1.374 259 I CB -0.835 36.986 38.000 -0.298 0.000 1.057 259 I HN 0.233 nan 8.210 nan 0.000 0.413 260 Q N 1.032 120.701 119.800 -0.218 0.000 2.437 260 Q HA -0.117 4.222 4.340 -0.002 0.000 0.210 260 Q C 2.336 178.253 176.000 -0.138 0.000 0.972 260 Q CA 1.484 57.196 55.803 -0.152 0.000 0.903 260 Q CB -0.138 28.535 28.738 -0.108 0.000 0.967 260 Q HN 0.672 nan 8.270 nan 0.000 0.486 261 S N -0.388 115.202 115.700 -0.183 0.000 2.428 261 S HA -0.037 4.432 4.470 -0.002 0.000 0.230 261 S C 0.763 175.278 174.600 -0.141 0.000 1.014 261 S CA 0.023 58.145 58.200 -0.131 0.000 0.957 261 S CB 0.043 63.197 63.200 -0.078 0.000 0.784 261 S HN 0.081 nan 8.310 nan 0.000 0.499 262 L N 3.084 124.177 121.223 -0.215 0.000 2.397 262 L HA 0.362 4.701 4.340 -0.002 0.000 0.271 262 L C 0.566 177.383 176.870 -0.088 0.000 1.148 262 L CA 0.248 54.996 54.840 -0.154 0.000 0.825 262 L CB 0.182 42.125 42.059 -0.192 0.000 1.117 262 L HN 0.133 nan 8.230 nan 0.000 0.456 263 T N 3.369 117.892 114.554 -0.052 0.000 2.888 263 T HA 0.093 4.442 4.350 -0.002 0.000 0.301 263 T C 0.313 174.996 174.700 -0.027 0.000 1.001 263 T CA -0.401 61.680 62.100 -0.032 0.000 1.147 263 T CB 0.050 68.909 68.868 -0.016 0.000 0.931 263 T HN 0.390 nan 8.240 nan 0.000 0.541 264 Q N 2.952 122.738 119.800 -0.023 0.000 2.337 264 Q HA 0.285 4.623 4.340 -0.002 0.000 0.270 264 Q C -0.348 175.652 176.000 -0.001 0.000 1.002 264 Q CA 0.489 56.283 55.803 -0.016 0.000 0.888 264 Q CB 0.522 29.251 28.738 -0.015 0.000 1.222 264 Q HN 0.574 nan 8.270 nan 0.000 0.400 265 M N 3.884 123.490 119.600 0.010 0.000 2.395 265 M HA 0.414 4.892 4.480 -0.002 0.000 0.307 265 M C -2.386 173.938 176.300 0.039 0.000 1.091 265 M CA -2.122 53.193 55.300 0.026 0.000 0.919 265 M CB 2.479 35.099 32.600 0.034 0.000 1.662 265 M HN 0.375 nan 8.290 nan 0.000 0.440 266 P HA 0.175 nan 4.420 nan 0.000 0.281 266 P C -1.342 176.008 177.300 0.083 0.000 1.249 266 P CA -0.555 62.577 63.100 0.053 0.000 0.810 266 P CB 0.696 32.422 31.700 0.042 0.000 1.008 267 K N 3.194 123.654 120.400 0.100 0.000 2.511 267 K HA 0.049 4.368 4.320 -0.002 0.000 0.280 267 K C 0.116 176.815 176.600 0.165 0.000 1.008 267 K CA 0.141 56.521 56.287 0.155 0.000 1.050 267 K CB -0.057 32.517 32.500 0.124 0.000 0.889 267 K HN 0.386 nan 8.250 nan 0.000 0.484 268 M N 2.754 122.495 119.600 0.234 0.000 2.163 268 M HA 0.027 4.506 4.480 -0.002 0.000 0.305 268 M C 0.666 177.146 176.300 0.301 0.000 1.166 268 M CA -0.447 54.976 55.300 0.205 0.000 1.132 268 M CB 0.374 33.057 32.600 0.138 0.000 1.413 268 M HN 0.618 nan 8.290 nan 0.000 0.478 269 N N 0.939 119.763 118.700 0.207 0.000 2.405 269 N HA 0.038 4.777 4.740 -0.002 0.000 0.260 269 N C -0.071 175.637 175.510 0.329 0.000 1.152 269 N CA 0.174 53.353 53.050 0.216 0.000 0.948 269 N CB 0.349 38.902 38.487 0.109 0.000 1.111 269 N HN 0.438 nan 8.380 nan 0.000 0.485 270 F N 2.445 122.445 119.950 0.084 0.000 2.293 270 F HA 0.015 4.541 4.527 -0.002 0.000 0.300 270 F C 2.269 178.183 175.800 0.191 0.000 1.086 270 F CA 0.618 58.734 58.000 0.193 0.000 1.375 270 F CB -1.018 38.137 39.000 0.257 0.000 1.045 270 F HN 0.663 nan 8.300 nan 0.000 0.516 271 A N 0.013 123.003 122.820 0.284 0.000 2.019 271 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 271 A C 1.999 179.640 177.584 0.095 0.000 1.164 271 A CA 1.705 53.841 52.037 0.165 0.000 0.644 271 A CB -0.563 18.499 19.000 0.105 0.000 0.805 271 A HN 0.307 nan 8.150 nan 0.000 0.449 272 N N -0.553 118.186 118.700 0.065 0.000 2.392 272 N HA 0.022 4.761 4.740 -0.002 0.000 0.177 272 N C 1.453 176.902 175.510 -0.101 0.000 1.066 272 N CA 0.999 54.045 53.050 -0.007 0.000 0.895 272 N CB 0.159 38.646 38.487 -0.000 0.000 0.988 272 N HN 0.287 nan 8.380 nan 0.000 0.457 273 V N -0.110 119.692 119.914 -0.187 0.000 2.379 273 V HA 0.009 4.128 4.120 -0.002 0.000 0.243 273 V C 0.366 176.040 176.094 -0.700 0.000 1.035 273 V CA 1.064 63.040 62.300 -0.540 0.000 1.035 273 V CB -0.328 30.963 31.823 -0.886 0.000 0.673 273 V HN 0.051 nan 8.190 nan 0.000 0.457 274 F N 0.725 120.620 119.950 -0.091 0.000 2.611 274 F HA 0.428 4.954 4.527 -0.002 0.000 0.321 274 F C 0.388 176.164 175.800 -0.040 0.000 1.208 274 F CA -0.767 57.185 58.000 -0.079 0.000 1.249 274 F CB -0.305 38.645 39.000 -0.084 0.000 1.514 274 F HN -0.077 nan 8.300 nan 0.000 0.561 275 I N 1.823 122.410 120.570 0.027 0.000 2.741 275 I HA 0.029 4.198 4.170 -0.002 0.000 0.288 275 I C 1.450 177.594 176.117 0.046 0.000 1.192 275 I CA 0.948 62.265 61.300 0.028 0.000 1.426 275 I CB -0.091 37.903 38.000 -0.011 0.000 1.367 275 I HN 0.779 nan 8.210 nan 0.000 0.563 276 G N 4.959 113.788 108.800 0.047 0.000 2.225 276 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.254 276 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.254 276 G C 0.588 175.520 174.900 0.053 0.000 0.988 276 G CA 0.163 45.289 45.100 0.043 0.000 0.625 276 G HN 1.009 nan 8.290 nan 0.000 0.527 277 A N 0.139 123.002 122.820 0.071 0.000 2.425 277 A HA 0.506 4.825 4.320 -0.002 0.000 0.242 277 A C 0.766 178.373 177.584 0.038 0.000 1.077 277 A CA 0.535 52.606 52.037 0.056 0.000 0.781 277 A CB 0.182 19.217 19.000 0.058 0.000 1.020 277 A HN 0.872 nan 8.150 nan 0.000 0.494 278 N N 1.705 120.427 118.700 0.036 0.000 2.411 278 N HA 0.041 4.780 4.740 -0.002 0.000 0.261 278 N C -1.789 173.720 175.510 -0.001 0.000 1.248 278 N CA -1.446 51.633 53.050 0.049 0.000 0.885 278 N CB 0.779 39.350 38.487 0.140 0.000 1.062 278 N HN 0.190 nan 8.380 nan 0.000 0.471 279 P HA -0.141 nan 4.420 nan 0.000 0.217 279 P C 1.403 178.693 177.300 -0.017 0.000 1.148 279 P CA 0.615 63.719 63.100 0.006 0.000 0.828 279 P CB 0.317 32.029 31.700 0.020 0.000 0.783 280 L N -0.792 120.434 121.223 0.005 0.000 2.141 280 L HA -0.061 4.278 4.340 -0.002 0.000 0.209 280 L C 2.356 179.088 176.870 -0.231 0.000 1.094 280 L CA 1.625 56.487 54.840 0.035 0.000 0.763 280 L CB -1.993 40.169 42.059 0.171 0.000 0.908 280 L HN -0.079 nan 8.230 nan 0.000 0.437 281 A N -1.108 121.396 122.820 -0.526 0.000 1.902 281 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 281 A C 2.417 179.686 177.584 -0.525 0.000 1.181 281 A CA 1.816 53.281 52.037 -0.953 0.000 0.623 281 A CB -0.806 17.744 19.000 -0.750 0.000 0.818 281 A HN 0.203 nan 8.150 nan 0.000 0.443 282 V N 0.448 120.192 119.914 -0.284 0.000 2.343 282 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 282 V C 2.320 178.346 176.094 -0.113 0.000 1.051 282 V CA 2.535 64.752 62.300 -0.138 0.000 1.036 282 V CB -0.787 31.043 31.823 0.013 0.000 0.654 282 V HN 0.775 nan 8.190 nan 0.000 0.451 283 D N -0.368 119.967 120.400 -0.108 0.000 2.097 283 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 283 D C 2.003 178.217 176.300 -0.142 0.000 0.989 283 D CA 1.298 55.260 54.000 -0.064 0.000 0.827 283 D CB -0.113 40.722 40.800 0.058 0.000 0.966 283 D HN 0.251 nan 8.370 nan 0.000 0.456 284 L N 0.364 121.381 121.223 -0.343 0.000 2.012 284 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 284 L C 2.174 178.868 176.870 -0.293 0.000 1.073 284 L CA 1.545 56.058 54.840 -0.545 0.000 0.748 284 L CB -0.742 40.840 42.059 -0.795 0.000 0.891 284 L HN 0.237 nan 8.230 nan 0.000 0.431 285 L N -0.579 120.481 121.223 -0.272 0.000 2.013 285 L HA -0.298 4.041 4.340 -0.002 0.000 0.212 285 L C 2.569 179.420 176.870 -0.032 0.000 1.073 285 L CA 1.901 56.646 54.840 -0.158 0.000 0.753 285 L CB -0.643 41.283 42.059 -0.221 0.000 0.890 285 L HN 0.395 nan 8.230 nan 0.000 0.432 286 E N -0.132 119.981 120.200 -0.146 0.000 2.171 286 E HA -0.260 4.089 4.350 -0.002 0.000 0.197 286 E C 2.017 178.515 176.600 -0.171 0.000 0.997 286 E CA 1.284 57.457 56.400 -0.377 0.000 0.810 286 E CB 0.028 29.425 29.700 -0.504 0.000 0.738 286 E HN 0.492 nan 8.360 nan 0.000 0.467 287 K N -0.524 119.814 120.400 -0.104 0.000 2.356 287 K HA 0.117 4.436 4.320 -0.002 0.000 0.195 287 K C 1.923 178.527 176.600 0.006 0.000 1.037 287 K CA 0.330 56.596 56.287 -0.034 0.000 1.014 287 K CB 0.232 32.720 32.500 -0.020 0.000 0.815 287 K HN 0.086 nan 8.250 nan 0.000 0.507 288 M N 0.158 119.744 119.600 -0.022 0.000 2.248 288 M HA -0.020 4.459 4.480 -0.002 0.000 0.265 288 M C 0.187 176.498 176.300 0.019 0.000 1.079 288 M CA 0.871 56.173 55.300 0.002 0.000 1.150 288 M CB 0.234 32.800 32.600 -0.057 0.000 1.366 288 M HN -0.021 nan 8.290 nan 0.000 0.433 289 L N 1.516 122.724 121.223 -0.026 0.000 2.719 289 L HA 0.281 4.619 4.340 -0.002 0.000 0.236 289 L C -0.630 176.369 176.870 0.214 0.000 1.285 289 L CA -0.194 54.561 54.840 -0.142 0.000 1.222 289 L CB -0.306 41.684 42.059 -0.115 0.000 1.493 289 L HN -0.130 nan 8.230 nan 0.000 0.415 290 V N 1.168 121.293 119.914 0.351 0.000 2.435 290 V HA 0.185 4.304 4.120 -0.002 0.000 0.290 290 V C 1.130 177.502 176.094 0.464 0.000 1.030 290 V CA -0.556 61.940 62.300 0.328 0.000 0.881 290 V CB 2.323 34.262 31.823 0.194 0.000 0.983 290 V HN 0.379 nan 8.190 nan 0.000 0.445 291 L N 2.839 124.280 121.223 0.364 0.000 2.027 291 L HA 0.058 4.397 4.340 -0.002 0.000 0.206 291 L C 1.238 178.234 176.870 0.209 0.000 1.074 291 L CA 1.665 56.672 54.840 0.278 0.000 0.745 291 L CB -0.169 42.034 42.059 0.239 0.000 0.898 291 L HN 0.760 nan 8.230 nan 0.000 0.433 292 D N -1.167 119.341 120.400 0.180 0.000 2.338 292 D HA 0.007 4.646 4.640 -0.002 0.000 0.255 292 D C 1.364 177.751 176.300 0.146 0.000 1.237 292 D CA 0.700 54.787 54.000 0.145 0.000 0.883 292 D CB 1.204 42.066 40.800 0.104 0.000 1.087 292 D HN 0.352 nan 8.370 nan 0.000 0.485 293 S N 2.729 118.513 115.700 0.140 0.000 2.447 293 S HA -0.163 4.306 4.470 -0.002 0.000 0.233 293 S C 1.192 175.860 174.600 0.114 0.000 1.006 293 S CA 0.556 58.838 58.200 0.137 0.000 0.957 293 S CB 0.086 63.356 63.200 0.118 0.000 0.773 293 S HN 0.406 nan 8.310 nan 0.000 0.507 294 D N 2.038 122.496 120.400 0.096 0.000 2.218 294 D HA -0.021 4.617 4.640 -0.002 0.000 0.204 294 D C 1.655 178.002 176.300 0.077 0.000 0.976 294 D CA 0.994 55.041 54.000 0.077 0.000 0.853 294 D CB -0.117 40.722 40.800 0.064 0.000 0.939 294 D HN 0.580 nan 8.370 nan 0.000 0.481 295 K N 0.339 120.792 120.400 0.088 0.000 2.404 295 K HA 0.120 4.439 4.320 -0.002 0.000 0.194 295 K C 0.688 177.345 176.600 0.094 0.000 1.023 295 K CA -0.179 56.157 56.287 0.083 0.000 1.094 295 K CB 0.761 33.308 32.500 0.079 0.000 0.841 295 K HN 0.034 nan 8.250 nan 0.000 0.523 296 R N 1.209 121.778 120.500 0.116 0.000 2.694 296 R HA 0.144 4.483 4.340 -0.002 0.000 0.268 296 R C 0.326 176.687 176.300 0.102 0.000 1.061 296 R CA -0.204 55.970 56.100 0.125 0.000 1.133 296 R CB 0.472 30.870 30.300 0.163 0.000 1.020 296 R HN 0.064 nan 8.270 nan 0.000 0.475 297 I N 1.677 122.303 120.570 0.094 0.000 2.588 297 I HA -0.026 4.142 4.170 -0.002 0.000 0.283 297 I C 0.662 176.843 176.117 0.106 0.000 1.119 297 I CA 0.329 61.684 61.300 0.092 0.000 1.419 297 I CB 0.852 38.899 38.000 0.079 0.000 1.394 297 I HN 0.722 nan 8.210 nan 0.000 0.562 298 T N 3.709 118.329 114.554 0.109 0.000 2.847 298 T HA 0.435 4.784 4.350 -0.002 0.000 0.279 298 T C 1.107 175.881 174.700 0.122 0.000 0.984 298 T CA -0.169 62.007 62.100 0.126 0.000 0.988 298 T CB 1.524 70.462 68.868 0.117 0.000 1.040 298 T HN 0.686 nan 8.240 nan 0.000 0.528 299 A N 0.680 123.582 122.820 0.136 0.000 1.930 299 A HA 0.232 4.551 4.320 -0.002 0.000 0.217 299 A C 2.594 180.214 177.584 0.060 0.000 1.175 299 A CA 1.638 53.718 52.037 0.071 0.000 0.627 299 A CB -1.493 17.519 19.000 0.020 0.000 0.815 299 A HN 1.191 nan 8.150 nan 0.000 0.443 300 A N -0.716 122.157 122.820 0.088 0.000 1.897 300 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 300 A C 2.097 179.741 177.584 0.099 0.000 1.181 300 A CA 1.562 53.655 52.037 0.092 0.000 0.620 300 A CB -0.497 18.562 19.000 0.099 0.000 0.821 300 A HN 0.613 nan 8.150 nan 0.000 0.443 301 Q N -0.540 119.321 119.800 0.102 0.000 2.119 301 Q HA -0.014 4.325 4.340 -0.002 0.000 0.201 301 Q C 2.311 178.391 176.000 0.134 0.000 0.972 301 Q CA 1.317 57.184 55.803 0.107 0.000 0.847 301 Q CB -0.355 28.446 28.738 0.104 0.000 0.903 301 Q HN 0.675 nan 8.270 nan 0.000 0.433 302 A N 0.600 123.508 122.820 0.145 0.000 1.930 302 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 302 A C 1.998 179.764 177.584 0.303 0.000 1.175 302 A CA 0.848 53.017 52.037 0.219 0.000 0.627 302 A CB -0.533 18.571 19.000 0.174 0.000 0.815 302 A HN 0.293 nan 8.150 nan 0.000 0.443 303 L N -0.799 120.510 121.223 0.143 0.000 2.187 303 L HA -0.182 4.157 4.340 -0.002 0.000 0.213 303 L C 2.699 179.502 176.870 -0.112 0.000 1.100 303 L CA 1.001 55.902 54.840 0.101 0.000 0.765 303 L CB -0.290 41.827 42.059 0.097 0.000 0.904 303 L HN 0.423 nan 8.230 nan 0.000 0.437 304 A N -2.323 120.404 122.820 -0.156 0.000 2.251 304 A HA -0.059 4.260 4.320 -0.002 0.000 0.209 304 A C 0.933 178.503 177.584 -0.024 0.000 1.187 304 A CA -0.085 51.761 52.037 -0.318 0.000 0.823 304 A CB -0.644 18.300 19.000 -0.093 0.000 0.846 304 A HN 0.322 nan 8.150 nan 0.000 0.486 305 H N 0.056 119.175 119.070 0.082 0.000 2.764 305 H HA 0.329 4.883 4.556 -0.002 0.000 0.341 305 H C 1.391 176.762 175.328 0.072 0.000 1.072 305 H CA 0.414 56.517 56.048 0.092 0.000 1.444 305 H CB 1.257 31.094 29.762 0.126 0.000 1.458 305 H HN 0.158 nan 8.280 nan 0.000 0.572 306 A N 5.127 127.762 122.820 -0.309 0.000 2.084 306 A HA -0.262 4.057 4.320 -0.002 0.000 0.221 306 A C 1.916 179.522 177.584 0.037 0.000 1.161 306 A CA 1.287 53.257 52.037 -0.113 0.000 0.653 306 A CB -0.887 18.009 19.000 -0.175 0.000 0.802 306 A HN 0.854 nan 8.150 nan 0.000 0.457 307 Y N -0.485 119.808 120.300 -0.011 0.000 2.256 307 Y HA -0.158 4.390 4.550 -0.002 0.000 0.288 307 Y C 0.763 176.501 175.900 -0.271 0.000 1.155 307 Y CA 1.238 59.209 58.100 -0.215 0.000 1.203 307 Y CB -0.272 37.908 38.460 -0.467 0.000 0.980 307 Y HN 0.307 nan 8.280 nan 0.000 0.530 308 F N -1.005 119.041 119.950 0.161 0.000 2.684 308 F HA 0.428 4.954 4.527 -0.002 0.000 0.298 308 F C 1.823 177.662 175.800 0.064 0.000 1.120 308 F CA 0.023 58.082 58.000 0.098 0.000 1.332 308 F CB -0.857 38.299 39.000 0.259 0.000 0.986 308 F HN 0.049 nan 8.300 nan 0.000 0.524 309 A N 0.104 123.004 122.820 0.132 0.000 1.940 309 A HA -0.293 4.026 4.320 -0.002 0.000 0.219 309 A C 2.276 179.845 177.584 -0.025 0.000 1.176 309 A CA 2.002 54.088 52.037 0.082 0.000 0.631 309 A CB -0.562 18.454 19.000 0.026 0.000 0.814 309 A HN 0.410 nan 8.150 nan 0.000 0.446 310 Q N -1.345 118.369 119.800 -0.143 0.000 2.152 310 Q HA -0.215 4.124 4.340 -0.002 0.000 0.206 310 Q C 1.339 176.979 176.000 -0.600 0.000 0.985 310 Q CA 2.470 58.021 55.803 -0.420 0.000 0.863 310 Q CB -0.428 27.959 28.738 -0.585 0.000 0.904 310 Q HN 0.763 nan 8.270 nan 0.000 0.422 311 Y N -1.646 118.547 120.300 -0.179 0.000 2.498 311 Y HA 0.209 4.758 4.550 -0.002 0.000 0.259 311 Y C 0.549 176.179 175.900 -0.450 0.000 1.086 311 Y CA -0.076 57.762 58.100 -0.437 0.000 1.287 311 Y CB -0.061 37.905 38.460 -0.824 0.000 1.146 311 Y HN 0.158 nan 8.280 nan 0.000 0.523 312 H N 2.010 120.996 119.070 -0.139 0.000 3.107 312 H HA 0.015 4.570 4.556 -0.002 0.000 0.301 312 H C -0.966 174.419 175.328 0.095 0.000 0.981 312 H CA 0.480 56.589 56.048 0.102 0.000 1.443 312 H CB 0.410 30.294 29.762 0.204 0.000 1.479 312 H HN 0.154 nan 8.280 nan 0.000 0.564 313 D N 7.684 127.999 120.400 -0.142 0.000 2.542 313 D HA 0.166 4.805 4.640 -0.002 0.000 0.252 313 D C -1.903 174.243 176.300 -0.257 0.000 1.222 313 D CA -2.282 51.576 54.000 -0.237 0.000 0.895 313 D CB 1.873 42.647 40.800 -0.043 0.000 1.207 313 D HN 0.304 nan 8.370 nan 0.000 0.558 314 P HA -0.001 nan 4.420 nan 0.000 0.226 314 P C 0.155 177.451 177.300 -0.006 0.000 1.153 314 P CA 0.552 63.582 63.100 -0.116 0.000 0.777 314 P CB 0.562 32.226 31.700 -0.059 0.000 0.794 315 D N -0.496 119.892 120.400 -0.021 0.000 2.328 315 D HA -0.002 4.636 4.640 -0.002 0.000 0.221 315 D C 0.334 176.650 176.300 0.027 0.000 1.072 315 D CA 0.653 54.660 54.000 0.012 0.000 0.850 315 D CB -0.001 40.800 40.800 0.002 0.000 0.922 315 D HN 0.157 nan 8.370 nan 0.000 0.516 316 D N 0.447 120.871 120.400 0.040 0.000 2.837 316 D HA 0.066 4.705 4.640 -0.002 0.000 0.340 316 D C -0.712 175.648 176.300 0.099 0.000 1.451 316 D CA -0.126 53.909 54.000 0.059 0.000 0.798 316 D CB 0.117 40.952 40.800 0.058 0.000 1.169 316 D HN -0.123 nan 8.370 nan 0.000 0.449 317 E N 1.178 121.446 120.200 0.114 0.000 3.108 317 E HA 0.287 4.635 4.350 -0.002 0.000 0.228 317 E C -2.437 174.264 176.600 0.168 0.000 1.176 317 E CA -1.636 54.854 56.400 0.149 0.000 0.881 317 E CB 1.616 31.415 29.700 0.165 0.000 1.354 317 E HN 0.158 nan 8.360 nan 0.000 0.400 318 P HA 0.072 nan 4.420 nan 0.000 0.276 318 P C -0.278 177.204 177.300 0.303 0.000 1.244 318 P CA -0.543 62.694 63.100 0.227 0.000 0.801 318 P CB 0.823 32.653 31.700 0.216 0.000 1.006 319 V N -1.874 118.172 119.914 0.222 0.000 3.109 319 V HA 0.853 4.972 4.120 -0.002 0.000 0.317 319 V C 0.059 176.210 176.094 0.095 0.000 1.074 319 V CA -1.302 61.082 62.300 0.139 0.000 1.033 319 V CB 0.740 32.605 31.823 0.070 0.000 1.111 319 V HN 0.666 nan 8.190 nan 0.000 0.458 320 A N 0.980 123.650 122.820 -0.249 0.000 2.302 320 A HA 0.557 4.875 4.320 -0.002 0.000 0.285 320 A C -0.030 177.535 177.584 -0.033 0.000 1.105 320 A CA -0.478 51.310 52.037 -0.415 0.000 0.816 320 A CB -0.039 18.449 19.000 -0.854 0.000 1.067 320 A HN 0.966 nan 8.150 nan 0.000 0.489 321 D N 1.183 121.613 120.400 0.051 0.000 2.362 321 D HA 0.315 4.954 4.640 -0.002 0.000 0.238 321 D C -2.275 174.175 176.300 0.249 0.000 1.212 321 D CA -0.537 53.542 54.000 0.131 0.000 0.902 321 D CB -0.126 40.740 40.800 0.112 0.000 1.180 321 D HN 0.233 nan 8.370 nan 0.000 0.445 322 P HA 0.027 nan 4.420 nan 0.000 0.268 322 P C -0.881 176.533 177.300 0.190 0.000 1.205 322 P CA 0.086 63.279 63.100 0.154 0.000 0.771 322 P CB 0.179 31.938 31.700 0.098 0.000 0.858 323 Y N 2.694 122.916 120.300 -0.130 0.000 2.464 323 Y HA 0.238 4.787 4.550 -0.002 0.000 0.326 323 Y C -0.202 175.638 175.900 -0.101 0.000 0.969 323 Y CA -1.274 56.645 58.100 -0.303 0.000 1.270 323 Y CB 0.375 38.490 38.460 -0.575 0.000 1.103 323 Y HN 0.277 nan 8.280 nan 0.000 0.491 324 D N 5.358 125.588 120.400 -0.283 0.000 2.363 324 D HA 0.007 4.646 4.640 -0.002 0.000 0.263 324 D C -0.125 175.906 176.300 -0.448 0.000 1.258 324 D CA 0.360 54.207 54.000 -0.254 0.000 0.907 324 D CB 0.718 41.468 40.800 -0.084 0.000 1.107 324 D HN 0.830 nan 8.370 nan 0.000 0.495 325 Q N 1.375 120.948 119.800 -0.378 0.000 2.211 325 Q HA 0.123 4.462 4.340 -0.002 0.000 0.301 325 Q C 1.050 176.878 176.000 -0.286 0.000 0.884 325 Q CA -0.463 55.155 55.803 -0.309 0.000 1.115 325 Q CB 0.262 28.760 28.738 -0.400 0.000 1.217 325 Q HN 0.299 nan 8.270 nan 0.000 0.451 326 S N 0.781 116.428 115.700 -0.087 0.000 2.419 326 S HA -0.243 4.226 4.470 -0.002 0.000 0.235 326 S C 1.685 176.299 174.600 0.023 0.000 1.019 326 S CA 1.030 59.205 58.200 -0.043 0.000 0.982 326 S CB -0.886 62.321 63.200 0.011 0.000 0.789 326 S HN 0.669 nan 8.310 nan 0.000 0.490 327 F N 2.141 122.152 119.950 0.100 0.000 2.236 327 F HA 0.032 4.557 4.527 -0.002 0.000 0.302 327 F C 2.035 178.002 175.800 0.278 0.000 1.073 327 F CA 1.225 59.374 58.000 0.248 0.000 1.336 327 F CB -0.686 38.584 39.000 0.450 0.000 1.040 327 F HN 0.083 nan 8.300 nan 0.000 0.507 328 E N 1.094 120.847 120.200 -0.745 0.000 2.110 328 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 328 E C 1.925 178.445 176.600 -0.134 0.000 0.988 328 E CA 1.494 57.566 56.400 -0.547 0.000 0.804 328 E CB -0.501 28.859 29.700 -0.567 0.000 0.745 328 E HN 0.605 nan 8.360 nan 0.000 0.458 329 S N 0.293 115.945 115.700 -0.080 0.000 2.677 329 S HA 0.235 4.704 4.470 -0.002 0.000 0.246 329 S C 0.535 175.172 174.600 0.061 0.000 1.005 329 S CA -0.390 57.806 58.200 -0.007 0.000 1.062 329 S CB 0.197 63.376 63.200 -0.035 0.000 0.778 329 S HN -0.009 nan 8.310 nan 0.000 0.461 330 R N 1.462 122.058 120.500 0.160 0.000 2.494 330 R HA 0.314 4.653 4.340 -0.002 0.000 0.305 330 R C -1.542 174.903 176.300 0.241 0.000 0.959 330 R CA -0.453 55.748 56.100 0.168 0.000 0.864 330 R CB 0.843 31.247 30.300 0.173 0.000 1.159 330 R HN 0.297 nan 8.270 nan 0.000 0.446 331 D N 6.412 126.878 120.400 0.112 0.000 2.373 331 D HA 0.276 4.915 4.640 -0.002 0.000 0.227 331 D C -0.233 176.060 176.300 -0.011 0.000 1.091 331 D CA -0.132 53.942 54.000 0.124 0.000 0.840 331 D CB 1.599 42.446 40.800 0.079 0.000 1.060 331 D HN 0.272 nan 8.370 nan 0.000 0.502 332 L N 1.379 122.575 121.223 -0.045 0.000 2.309 332 L HA 0.508 4.847 4.340 -0.002 0.000 0.261 332 L C 0.129 176.925 176.870 -0.124 0.000 1.021 332 L CA -1.087 53.534 54.840 -0.364 0.000 0.823 332 L CB 2.009 43.363 42.059 -1.175 0.000 1.366 332 L HN 0.083 nan 8.230 nan 0.000 0.423 333 L N 0.876 122.008 121.223 -0.151 0.000 2.468 333 L HA 0.302 4.641 4.340 -0.002 0.000 0.254 333 L C 1.342 178.255 176.870 0.072 0.000 1.171 333 L CA -0.415 54.423 54.840 -0.004 0.000 0.809 333 L CB 0.915 42.950 42.059 -0.039 0.000 1.155 333 L HN 0.583 nan 8.230 nan 0.000 0.473 334 I N 0.411 121.071 120.570 0.151 0.000 2.087 334 I HA -0.335 3.834 4.170 -0.002 0.000 0.240 334 I C 1.715 177.891 176.117 0.099 0.000 1.054 334 I CA 1.621 63.042 61.300 0.203 0.000 1.311 334 I CB -0.205 37.872 38.000 0.129 0.000 1.024 334 I HN 0.746 nan 8.210 nan 0.000 0.402 335 D N 0.378 120.775 120.400 -0.005 0.000 2.218 335 D HA -0.163 4.476 4.640 -0.002 0.000 0.204 335 D C 2.127 178.370 176.300 -0.095 0.000 0.976 335 D CA 1.014 54.970 54.000 -0.073 0.000 0.853 335 D CB -0.124 40.634 40.800 -0.070 0.000 0.939 335 D HN 0.446 nan 8.370 nan 0.000 0.481 336 E N -0.911 119.209 120.200 -0.133 0.000 2.076 336 E HA -0.105 4.243 4.350 -0.002 0.000 0.190 336 E C 2.011 178.453 176.600 -0.263 0.000 0.979 336 E CA 0.495 56.751 56.400 -0.241 0.000 0.807 336 E CB -0.116 29.368 29.700 -0.361 0.000 0.761 336 E HN 0.420 nan 8.360 nan 0.000 0.454 337 W N 1.703 122.945 121.300 -0.098 0.000 2.358 337 W HA -0.142 4.516 4.660 -0.003 0.000 0.303 337 W C 2.478 178.959 176.519 -0.063 0.000 1.208 337 W CA 0.773 58.054 57.345 -0.107 0.000 1.274 337 W CB -0.000 29.473 29.460 0.022 0.000 1.138 337 W HN 0.001 nan 8.180 nan 0.000 0.515 338 K N 0.279 120.723 120.400 0.074 0.000 2.032 338 K HA -0.242 4.077 4.320 -0.002 0.000 0.209 338 K C 2.345 178.944 176.600 -0.001 0.000 1.048 338 K CA 1.902 57.994 56.287 -0.326 0.000 0.927 338 K CB -0.568 31.522 32.500 -0.682 0.000 0.712 338 K HN -0.001 nan 8.250 nan 0.000 0.441 339 S N 0.108 115.809 115.700 0.002 0.000 2.368 339 S HA -0.109 4.359 4.470 -0.002 0.000 0.225 339 S C 1.908 176.573 174.600 0.110 0.000 1.030 339 S CA 0.858 59.100 58.200 0.071 0.000 0.999 339 S CB -0.279 62.918 63.200 -0.006 0.000 0.844 339 S HN 0.291 nan 8.310 nan 0.000 0.459 340 L N 1.766 123.008 121.223 0.033 0.000 2.013 340 L HA -0.094 4.245 4.340 -0.002 0.000 0.212 340 L C 2.710 179.751 176.870 0.285 0.000 1.073 340 L CA 2.273 57.126 54.840 0.022 0.000 0.753 340 L CB -1.749 40.102 42.059 -0.347 0.000 0.890 340 L HN 0.345 nan 8.230 nan 0.000 0.432 341 T N -1.901 112.907 114.554 0.423 0.000 2.684 341 T HA -0.280 4.069 4.350 -0.002 0.000 0.267 341 T C 1.739 176.648 174.700 0.348 0.000 1.036 341 T CA 1.677 64.105 62.100 0.546 0.000 1.148 341 T CB -0.592 68.717 68.868 0.735 0.000 0.863 341 T HN 0.301 nan 8.240 nan 0.000 0.436 342 Y N 2.583 122.934 120.300 0.085 0.000 2.151 342 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 342 Y C 2.010 177.799 175.900 -0.185 0.000 1.166 342 Y CA 1.475 59.332 58.100 -0.405 0.000 1.163 342 Y CB -0.627 37.538 38.460 -0.492 0.000 0.974 342 Y HN 0.189 nan 8.280 nan 0.000 0.511 343 D N -0.175 120.160 120.400 -0.108 0.000 2.117 343 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 343 D C 2.054 178.305 176.300 -0.082 0.000 0.987 343 D CA 1.440 55.358 54.000 -0.138 0.000 0.829 343 D CB -0.226 40.570 40.800 -0.006 0.000 0.961 343 D HN 0.454 nan 8.370 nan 0.000 0.460 344 E N 0.539 120.757 120.200 0.031 0.000 2.110 344 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 344 E C 2.431 179.055 176.600 0.040 0.000 0.988 344 E CA 0.287 56.724 56.400 0.061 0.000 0.804 344 E CB -0.172 29.584 29.700 0.094 0.000 0.745 344 E HN 0.172 nan 8.360 nan 0.000 0.458 345 V N 1.785 121.685 119.914 -0.024 0.000 2.295 345 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 345 V C 2.366 178.429 176.094 -0.052 0.000 1.049 345 V CA 1.226 63.504 62.300 -0.037 0.000 1.024 345 V CB -0.355 31.416 31.823 -0.086 0.000 0.648 345 V HN 0.201 nan 8.190 nan 0.000 0.447 346 I N 1.253 121.682 120.570 -0.236 0.000 2.315 346 I HA -0.143 4.026 4.170 -0.002 0.000 0.248 346 I C 2.512 178.593 176.117 -0.059 0.000 1.117 346 I CA 2.152 63.322 61.300 -0.217 0.000 1.404 346 I CB -1.327 36.418 38.000 -0.425 0.000 1.071 346 I HN 0.526 nan 8.210 nan 0.000 0.419 347 S N -0.003 115.680 115.700 -0.030 0.000 2.562 347 S HA -0.046 4.423 4.470 -0.002 0.000 0.221 347 S C 0.823 175.455 174.600 0.054 0.000 0.975 347 S CA -0.417 57.788 58.200 0.008 0.000 0.918 347 S CB -0.973 62.230 63.200 0.005 0.000 0.772 347 S HN 0.240 nan 8.310 nan 0.000 0.531 348 F N 3.324 123.263 119.950 -0.018 0.000 2.602 348 F HA 0.332 4.858 4.527 -0.002 0.000 0.385 348 F C -0.328 175.480 175.800 0.013 0.000 1.063 348 F CA -0.351 57.653 58.000 0.007 0.000 1.233 348 F CB 0.455 39.470 39.000 0.025 0.000 1.067 348 F HN -0.079 nan 8.300 nan 0.000 0.564 349 V N 8.300 127.703 119.914 -0.852 0.000 2.417 349 V HA 0.349 4.468 4.120 -0.002 0.000 0.291 349 V C -1.988 173.459 176.094 -1.077 0.000 1.024 349 V CA -1.901 59.985 62.300 -0.689 0.000 0.861 349 V CB 1.332 32.953 31.823 -0.338 0.000 0.985 349 V HN 0.669 nan 8.190 nan 0.000 0.436 350 P HA 0.205 nan 4.420 nan 0.000 0.270 350 P C -2.529 174.664 177.300 -0.178 0.000 1.223 350 P CA -0.947 61.984 63.100 -0.281 0.000 0.785 350 P CB -0.318 31.383 31.700 0.001 0.000 0.923 351 P HA 0.187 nan 4.420 nan 0.000 0.268 351 P C -2.322 174.967 177.300 -0.017 0.000 1.205 351 P CA -1.016 62.074 63.100 -0.017 0.000 0.771 351 P CB -0.992 30.739 31.700 0.051 0.000 0.858 352 P HA -0.010 nan 4.420 nan 0.000 0.264 352 P C -0.160 177.138 177.300 -0.003 0.000 1.173 352 P CA 0.125 63.215 63.100 -0.018 0.000 0.761 352 P CB 0.165 31.854 31.700 -0.017 0.000 0.794 353 L N 2.908 124.127 121.223 -0.006 0.000 2.375 353 L HA 0.146 4.485 4.340 -0.002 0.000 0.271 353 L C 0.975 177.846 176.870 0.002 0.000 1.107 353 L CA 0.419 55.259 54.840 -0.001 0.000 0.806 353 L CB 0.547 42.601 42.059 -0.009 0.000 1.146 353 L HN 0.302 nan 8.230 nan 0.000 0.447 354 D N 1.636 122.041 120.400 0.008 0.000 2.128 354 D HA 0.265 4.904 4.640 -0.002 0.000 0.213 354 D C 0.352 176.655 176.300 0.004 0.000 0.983 354 D CA 1.635 55.640 54.000 0.008 0.000 0.889 354 D CB -0.036 40.774 40.800 0.016 0.000 1.018 354 D HN 0.616 nan 8.370 nan 0.000 0.448 355 Q N 0.000 119.803 119.800 0.005 0.000 2.315 355 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 355 Q CA 0.000 nan 55.803 nan 0.000 1.022 355 Q CB 0.000 nan 28.738 nan 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481