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 3o3b_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.732 174.900 -0.281 0.000 0.946 1 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 2 S N -0.514 114.995 115.700 -0.320 0.000 2.652 2 S HA 0.754 5.225 4.470 0.001 0.000 0.270 2 S C -0.415 173.851 174.600 -0.556 0.000 1.243 2 S CA -0.252 57.764 58.200 -0.306 0.000 0.999 2 S CB 1.135 64.236 63.200 -0.164 0.000 0.973 2 S HN 0.723 nan 8.310 nan 0.000 0.544 3 H N -0.188 118.789 119.070 -0.154 0.000 2.949 3 H HA 0.661 5.218 4.556 0.001 0.000 0.356 3 H C -0.757 174.530 175.328 -0.068 0.000 1.212 3 H CA -0.518 55.445 56.048 -0.142 0.000 1.136 3 H CB 1.879 31.484 29.762 -0.261 0.000 1.869 3 H HN 0.878 nan 8.280 nan 0.000 0.556 4 S N 0.940 116.717 115.700 0.128 0.000 2.549 4 S HA 0.603 5.073 4.470 0.001 0.000 0.280 4 S C -0.732 173.959 174.600 0.152 0.000 1.109 4 S CA -0.919 57.351 58.200 0.117 0.000 0.905 4 S CB 2.531 65.777 63.200 0.077 0.000 1.081 4 S HN 0.600 nan 8.310 nan 0.000 0.477 5 M N 2.840 122.545 119.600 0.176 0.000 2.321 5 M HA 0.634 5.115 4.480 0.001 0.000 0.315 5 M C -1.432 174.962 176.300 0.156 0.000 1.052 5 M CA -0.406 55.019 55.300 0.207 0.000 0.936 5 M CB 1.436 34.196 32.600 0.267 0.000 1.639 5 M HN 0.784 nan 8.290 nan 0.000 0.433 6 R N 3.796 124.337 120.500 0.068 0.000 2.621 6 R HA 0.438 4.779 4.340 0.001 0.000 0.284 6 R C -2.098 173.978 176.300 -0.372 0.000 0.998 6 R CA -0.577 55.425 56.100 -0.163 0.000 0.895 6 R CB 1.905 32.003 30.300 -0.336 0.000 1.195 6 R HN 0.737 nan 8.270 nan 0.000 0.450 7 Y N 1.377 121.419 120.300 -0.430 0.000 2.409 7 Y HA 0.532 5.082 4.550 0.000 0.000 0.339 7 Y C -0.263 175.031 175.900 -1.011 0.000 1.033 7 Y CA -0.588 57.130 58.100 -0.635 0.000 1.094 7 Y CB 1.701 39.739 38.460 -0.702 0.000 1.210 7 Y HN 0.377 nan 8.280 nan 0.000 0.456 8 F N 2.869 122.428 119.950 -0.652 0.000 2.556 8 F HA 0.607 5.135 4.527 0.001 0.000 0.314 8 F C -1.230 174.127 175.800 -0.738 0.000 1.106 8 F CA -1.091 56.630 58.000 -0.465 0.000 0.911 8 F CB 1.413 40.283 39.000 -0.218 0.000 1.190 8 F HN 0.209 nan 8.300 nan 0.000 0.448 9 F N 0.498 120.528 119.950 0.134 0.000 2.547 9 F HA 0.638 5.165 4.527 0.000 0.000 0.316 9 F C -0.275 175.579 175.800 0.090 0.000 1.121 9 F CA -0.870 57.178 58.000 0.081 0.000 0.911 9 F CB 2.478 41.653 39.000 0.292 0.000 1.179 9 F HN 0.200 nan 8.300 nan 0.000 0.443 10 T N 1.617 116.244 114.554 0.122 0.000 2.881 10 T HA 0.503 4.853 4.350 0.001 0.000 0.291 10 T C -0.769 174.018 174.700 0.146 0.000 0.990 10 T CA -0.758 61.403 62.100 0.101 0.000 0.976 10 T CB 1.501 70.383 68.868 0.023 0.000 0.970 10 T HN 0.459 nan 8.240 nan 0.000 0.438 11 S N 2.125 117.934 115.700 0.182 0.000 2.473 11 S HA 0.685 5.156 4.470 0.001 0.000 0.307 11 S C -0.500 174.186 174.600 0.144 0.000 1.094 11 S CA -0.673 57.677 58.200 0.251 0.000 1.070 11 S CB 1.307 64.715 63.200 0.348 0.000 1.019 11 S HN 0.517 nan 8.310 nan 0.000 0.480 12 V N 3.421 123.419 119.914 0.139 0.000 2.409 12 V HA 0.410 4.530 4.120 0.001 0.000 0.290 12 V C 0.249 176.401 176.094 0.097 0.000 1.017 12 V CA -0.949 61.405 62.300 0.091 0.000 0.841 12 V CB 1.528 33.381 31.823 0.051 0.000 1.003 12 V HN 0.973 nan 8.190 nan 0.000 0.426 13 S N 5.189 120.951 115.700 0.104 0.000 2.562 13 S HA 0.444 4.914 4.470 0.001 0.000 0.281 13 S C 0.148 174.785 174.600 0.061 0.000 1.333 13 S CA -0.518 57.741 58.200 0.098 0.000 1.052 13 S CB 0.326 63.606 63.200 0.134 0.000 0.884 13 S HN 0.871 nan 8.310 nan 0.000 0.506 14 R N 0.837 121.370 120.500 0.056 0.000 2.718 14 R HA 0.370 4.710 4.340 0.001 0.000 0.266 14 R C -3.371 172.949 176.300 0.034 0.000 1.776 14 R CA -1.761 54.360 56.100 0.034 0.000 1.567 14 R CB 0.190 30.507 30.300 0.029 0.000 1.336 14 R HN 0.354 nan 8.270 nan 0.000 0.619 15 P HA 0.044 nan 4.420 nan 0.000 0.262 15 P C 0.916 178.232 177.300 0.026 0.000 1.199 15 P CA 1.167 64.290 63.100 0.037 0.000 0.763 15 P CB 1.021 32.747 31.700 0.042 0.000 0.790 16 G N 3.581 112.396 108.800 0.025 0.000 2.225 16 G HA2 -0.312 3.649 3.960 0.001 0.000 0.254 16 G HA3 -0.312 3.649 3.960 0.001 0.000 0.254 16 G C 0.839 175.750 174.900 0.017 0.000 0.988 16 G CA -0.181 44.930 45.100 0.019 0.000 0.625 16 G HN 0.540 nan 8.290 nan 0.000 0.527 17 R N 0.127 120.639 120.500 0.020 0.000 2.629 17 R HA 0.521 4.862 4.340 0.001 0.000 0.386 17 R C 0.925 177.239 176.300 0.023 0.000 1.071 17 R CA 0.678 56.789 56.100 0.018 0.000 1.104 17 R CB 0.852 31.160 30.300 0.014 0.000 1.370 17 R HN 1.459 nan 8.270 nan 0.000 0.574 18 G N 0.417 109.234 108.800 0.028 0.000 2.408 18 G HA2 -0.152 3.809 3.960 0.001 0.000 0.682 18 G HA3 -0.152 3.809 3.960 0.001 0.000 0.682 18 G C -1.112 173.815 174.900 0.044 0.000 1.303 18 G CA -1.110 44.011 45.100 0.034 0.000 0.966 18 G HN -0.003 nan 8.290 nan 0.000 0.560 19 E N 0.501 120.730 120.200 0.050 0.000 2.438 19 E HA 0.256 4.606 4.350 0.001 0.000 0.261 19 E C -1.920 174.730 176.600 0.084 0.000 1.103 19 E CA -0.818 55.620 56.400 0.063 0.000 0.959 19 E CB -0.035 29.703 29.700 0.063 0.000 0.958 19 E HN 0.248 nan 8.360 nan 0.000 0.447 20 P HA -0.035 nan 4.420 nan 0.000 0.264 20 P C -0.143 177.258 177.300 0.169 0.000 1.183 20 P CA 0.198 63.377 63.100 0.132 0.000 0.763 20 P CB 0.362 32.155 31.700 0.156 0.000 0.807 21 R N 3.802 124.391 120.500 0.150 0.000 2.370 21 R HA 0.284 4.625 4.340 0.001 0.000 0.309 21 R C -1.264 175.192 176.300 0.259 0.000 1.059 21 R CA 0.152 56.348 56.100 0.161 0.000 0.981 21 R CB -1.045 29.310 30.300 0.090 0.000 0.972 21 R HN 0.357 nan 8.270 nan 0.000 0.437 22 F N 5.758 125.799 119.950 0.152 0.000 2.482 22 F HA 0.622 5.150 4.527 0.001 0.000 0.331 22 F C -1.139 174.799 175.800 0.231 0.000 1.115 22 F CA -1.085 57.052 58.000 0.229 0.000 0.955 22 F CB 1.060 40.237 39.000 0.295 0.000 1.136 22 F HN 0.450 nan 8.300 nan 0.000 0.452 23 I N 5.535 125.802 120.570 -0.505 0.000 2.512 23 I HA 0.611 4.781 4.170 0.001 0.000 0.287 23 I C -0.969 174.812 176.117 -0.560 0.000 1.069 23 I CA -0.666 60.403 61.300 -0.384 0.000 1.056 23 I CB 1.950 39.854 38.000 -0.160 0.000 1.229 23 I HN 0.790 nan 8.210 nan 0.000 0.429 24 A N 6.302 128.884 122.820 -0.397 0.000 2.342 24 A HA 0.941 5.261 4.320 0.001 0.000 0.323 24 A C -0.764 176.710 177.584 -0.183 0.000 1.125 24 A CA -0.583 51.267 52.037 -0.312 0.000 0.785 24 A CB 1.584 20.532 19.000 -0.087 0.000 1.221 24 A HN 0.641 nan 8.150 nan 0.000 0.463 25 V N -0.669 119.123 119.914 -0.204 0.000 3.007 25 V HA 0.994 5.114 4.120 0.001 0.000 0.311 25 V C -0.003 176.040 176.094 -0.085 0.000 1.120 25 V CA -0.121 62.103 62.300 -0.127 0.000 0.980 25 V CB 1.503 33.296 31.823 -0.050 0.000 1.033 25 V HN 1.526 nan 8.190 nan 0.000 0.429 26 G N 1.330 109.943 108.800 -0.311 0.000 2.482 26 G HA2 0.738 4.699 3.960 0.001 0.000 0.317 26 G HA3 0.738 4.699 3.960 0.001 0.000 0.317 26 G C -2.139 172.521 174.900 -0.399 0.000 1.241 26 G CA -0.711 44.053 45.100 -0.560 0.000 0.967 26 G HN 0.715 nan 8.290 nan 0.000 0.482 27 Y N 0.033 120.384 120.300 0.084 0.000 2.492 27 Y HA 0.505 5.056 4.550 0.001 0.000 0.346 27 Y C -0.231 175.943 175.900 0.456 0.000 0.997 27 Y CA -0.744 57.580 58.100 0.373 0.000 1.025 27 Y CB 2.928 41.576 38.460 0.314 0.000 1.263 27 Y HN 0.393 nan 8.280 nan 0.000 0.454 28 V N 4.552 124.814 119.914 0.581 0.000 2.384 28 V HA 0.272 4.393 4.120 0.001 0.000 0.287 28 V C -0.151 176.163 176.094 0.366 0.000 1.020 28 V CA -0.750 61.755 62.300 0.342 0.000 0.850 28 V CB 0.844 32.741 31.823 0.122 0.000 0.987 28 V HN 0.994 nan 8.190 nan 0.000 0.436 29 D N 3.437 124.011 120.400 0.290 0.000 3.740 29 D HA -0.250 4.391 4.640 0.001 0.000 0.147 29 D C 0.435 176.924 176.300 0.314 0.000 0.885 29 D CA 1.841 55.987 54.000 0.244 0.000 1.051 29 D CB -0.270 40.685 40.800 0.259 0.000 0.480 29 D HN 0.702 nan 8.370 nan 0.000 0.469 30 D N 0.950 121.573 120.400 0.372 0.000 2.395 30 D HA 0.143 4.783 4.640 0.001 0.000 0.226 30 D C -0.260 176.495 176.300 0.759 0.000 1.146 30 D CA 0.420 54.711 54.000 0.484 0.000 0.830 30 D CB 0.183 41.159 40.800 0.293 0.000 0.958 30 D HN 0.060 nan 8.370 nan 0.000 0.501 31 T N 0.875 115.840 114.554 0.684 0.000 2.791 31 T HA 0.166 4.516 4.350 0.001 0.000 0.288 31 T C 0.039 174.920 174.700 0.302 0.000 0.999 31 T CA -0.558 61.839 62.100 0.494 0.000 0.952 31 T CB 2.469 71.610 68.868 0.454 0.000 0.938 31 T HN -0.035 nan 8.240 nan 0.000 0.444 32 Q N 2.238 121.960 119.800 -0.129 0.000 2.352 32 Q HA 0.298 4.638 4.340 0.001 0.000 0.260 32 Q C -0.101 175.795 176.000 -0.174 0.000 0.976 32 Q CA 0.011 55.445 55.803 -0.615 0.000 0.881 32 Q CB 0.359 28.657 28.738 -0.733 0.000 1.235 32 Q HN 0.835 nan 8.270 nan 0.000 0.419 33 F N 1.740 121.469 119.950 -0.368 0.000 2.856 33 F HA 0.295 4.823 4.527 0.001 0.000 0.338 33 F C -0.552 175.096 175.800 -0.254 0.000 1.005 33 F CA -0.414 57.328 58.000 -0.430 0.000 1.155 33 F CB 0.354 38.983 39.000 -0.618 0.000 1.010 33 F HN 0.186 nan 8.300 nan 0.000 0.587 34 V N 0.801 120.271 119.914 -0.739 0.000 3.078 34 V HA 0.878 4.998 4.120 0.001 0.000 0.311 34 V C -0.837 175.100 176.094 -0.262 0.000 1.138 34 V CA -1.146 60.923 62.300 -0.385 0.000 1.007 34 V CB 1.875 33.513 31.823 -0.308 0.000 1.045 34 V HN 0.583 nan 8.190 nan 0.000 0.432 35 R N 1.932 122.378 120.500 -0.090 0.000 2.774 35 R HA 0.860 5.200 4.340 0.001 0.000 0.272 35 R C -1.980 174.383 176.300 0.105 0.000 1.000 35 R CA -0.655 55.416 56.100 -0.048 0.000 0.906 35 R CB 2.129 32.375 30.300 -0.090 0.000 1.227 35 R HN 0.861 nan 8.270 nan 0.000 0.468 36 F N 1.328 121.250 119.950 -0.047 0.000 2.569 36 F HA 0.473 5.000 4.527 0.001 0.000 0.312 36 F C -1.665 174.138 175.800 0.006 0.000 1.109 36 F CA -0.639 57.377 58.000 0.026 0.000 0.919 36 F CB 2.384 41.464 39.000 0.134 0.000 1.211 36 F HN 0.734 nan 8.300 nan 0.000 0.446 37 D N 2.571 122.620 120.400 -0.584 0.000 2.629 37 D HA 0.206 4.847 4.640 0.001 0.000 0.250 37 D C 0.435 176.360 176.300 -0.624 0.000 1.126 37 D CA -0.157 53.600 54.000 -0.405 0.000 0.852 37 D CB 2.220 42.879 40.800 -0.236 0.000 1.335 37 D HN 0.525 nan 8.370 nan 0.000 0.518 38 S N 2.398 117.980 115.700 -0.197 0.000 2.447 38 S HA -0.122 4.348 4.470 0.001 0.000 0.233 38 S C 0.894 175.469 174.600 -0.042 0.000 1.006 38 S CA 0.695 58.892 58.200 -0.006 0.000 0.957 38 S CB 0.101 63.499 63.200 0.329 0.000 0.773 38 S HN 0.396 nan 8.310 nan 0.000 0.507 39 D N 1.918 122.279 120.400 -0.064 0.000 2.348 39 D HA 0.424 5.064 4.640 0.001 0.000 0.211 39 D C 0.884 177.134 176.300 -0.084 0.000 0.998 39 D CA 0.508 54.478 54.000 -0.049 0.000 0.873 39 D CB 0.089 40.873 40.800 -0.027 0.000 0.925 39 D HN 0.587 nan 8.370 nan 0.000 0.524 40 A N 0.262 122.991 122.820 -0.151 0.000 2.313 40 A HA 0.569 4.889 4.320 0.001 0.000 0.261 40 A C 1.434 178.951 177.584 -0.112 0.000 1.090 40 A CA 0.281 52.234 52.037 -0.140 0.000 0.807 40 A CB 0.642 19.532 19.000 -0.183 0.000 1.055 40 A HN 0.109 nan 8.150 nan 0.000 0.492 41 A N 0.054 122.825 122.820 -0.083 0.000 2.016 41 A HA 0.061 4.382 4.320 0.001 0.000 0.217 41 A C 2.289 179.846 177.584 -0.046 0.000 1.162 41 A CA 1.834 53.839 52.037 -0.053 0.000 0.662 41 A CB -0.849 18.125 19.000 -0.042 0.000 0.812 41 A HN 1.558 nan 8.150 nan 0.000 0.450 42 S N -1.487 114.174 115.700 -0.064 0.000 2.428 42 S HA -0.120 4.351 4.470 0.001 0.000 0.230 42 S C 0.845 175.449 174.600 0.007 0.000 1.014 42 S CA 0.992 59.170 58.200 -0.036 0.000 0.957 42 S CB -0.260 62.909 63.200 -0.051 0.000 0.784 42 S HN 0.500 nan 8.310 nan 0.000 0.499 43 Q N 0.465 120.257 119.800 -0.013 0.000 2.457 43 Q HA -0.129 4.212 4.340 0.001 0.000 0.283 43 Q C -0.767 175.433 176.000 0.333 0.000 1.234 43 Q CA 0.920 56.806 55.803 0.139 0.000 0.877 43 Q CB -1.268 27.560 28.738 0.149 0.000 1.250 43 Q HN 0.611 nan 8.270 nan 0.000 0.481 44 R N -0.227 120.435 120.500 0.270 0.000 2.744 44 R HA 0.514 4.854 4.340 0.001 0.000 0.279 44 R C 0.176 176.732 176.300 0.426 0.000 0.977 44 R CA -1.326 54.951 56.100 0.294 0.000 0.906 44 R CB 0.957 31.334 30.300 0.128 0.000 1.197 44 R HN 0.179 nan 8.270 nan 0.000 0.463 45 M N 1.599 121.448 119.600 0.416 0.000 2.239 45 M HA 0.074 4.555 4.480 0.001 0.000 0.348 45 M C -0.459 176.027 176.300 0.310 0.000 1.239 45 M CA 1.181 56.722 55.300 0.402 0.000 1.114 45 M CB 0.314 33.119 32.600 0.341 0.000 1.641 45 M HN 0.371 nan 8.290 nan 0.000 0.453 46 E N 6.141 126.453 120.200 0.188 0.000 2.238 46 E HA 0.507 4.858 4.350 0.001 0.000 0.267 46 E C -2.519 174.060 176.600 -0.035 0.000 0.887 46 E CA -2.153 54.205 56.400 -0.069 0.000 0.769 46 E CB 1.430 31.072 29.700 -0.097 0.000 1.187 46 E HN 0.472 nan 8.360 nan 0.000 0.416 47 P HA 0.081 nan 4.420 nan 0.000 0.271 47 P C -0.269 176.960 177.300 -0.118 0.000 1.216 47 P CA -0.163 62.902 63.100 -0.058 0.000 0.776 47 P CB 0.844 32.428 31.700 -0.193 0.000 0.881 48 R N 0.598 121.015 120.500 -0.138 0.000 2.549 48 R HA 0.500 4.840 4.340 0.001 0.000 0.399 48 R C -0.171 175.986 176.300 -0.238 0.000 0.964 48 R CA -0.292 55.699 56.100 -0.181 0.000 1.173 48 R CB 0.727 30.911 30.300 -0.194 0.000 1.535 48 R HN 0.566 nan 8.270 nan 0.000 0.551 49 A N 1.158 123.770 122.820 -0.348 0.000 2.486 49 A HA 0.612 4.933 4.320 0.001 0.000 0.300 49 A C -2.138 175.139 177.584 -0.511 0.000 1.048 49 A CA -1.205 50.500 52.037 -0.554 0.000 0.696 49 A CB 1.919 20.201 19.000 -1.197 0.000 1.278 49 A HN -0.190 nan 8.150 nan 0.000 0.405 50 P HA -0.143 nan 4.420 nan 0.000 0.216 50 P C 1.310 178.569 177.300 -0.069 0.000 1.150 50 P CA 1.489 64.509 63.100 -0.133 0.000 0.837 50 P CB -0.169 31.525 31.700 -0.009 0.000 0.786 51 W N -0.816 120.505 121.300 0.035 0.000 2.699 51 W HA 0.099 4.759 4.660 0.001 0.000 0.249 51 W C 1.252 177.800 176.519 0.048 0.000 1.280 51 W CA -0.238 57.126 57.345 0.033 0.000 1.345 51 W CB -1.288 28.177 29.460 0.008 0.000 1.128 51 W HN -0.121 nan 8.180 nan 0.000 0.642 52 I N 1.666 122.127 120.570 -0.183 0.000 3.226 52 I HA -0.049 4.121 4.170 0.001 0.000 0.277 52 I C 2.188 178.439 176.117 0.223 0.000 1.243 52 I CA 1.012 62.298 61.300 -0.023 0.000 1.459 52 I CB -0.244 37.659 38.000 -0.163 0.000 1.093 52 I HN -0.135 nan 8.210 nan 0.000 0.453 53 E N 0.294 120.594 120.200 0.166 0.000 2.204 53 E HA -0.292 4.059 4.350 0.001 0.000 0.195 53 E C 1.942 178.697 176.600 0.258 0.000 0.990 53 E CA 1.309 57.831 56.400 0.204 0.000 0.821 53 E CB -0.165 29.563 29.700 0.047 0.000 0.750 53 E HN 0.710 nan 8.360 nan 0.000 0.477 54 Q N 1.095 121.017 119.800 0.203 0.000 2.226 54 Q HA -0.091 4.249 4.340 0.001 0.000 0.204 54 Q C 0.268 176.393 176.000 0.209 0.000 0.975 54 Q CA 0.679 56.590 55.803 0.179 0.000 0.866 54 Q CB -0.157 28.666 28.738 0.141 0.000 0.915 54 Q HN 0.029 nan 8.270 nan 0.000 0.440 55 E N 1.861 122.183 120.200 0.203 0.000 2.502 55 E HA 0.071 4.422 4.350 0.001 0.000 0.261 55 E C 0.321 177.097 176.600 0.293 0.000 0.974 55 E CA 0.836 57.275 56.400 0.064 0.000 0.936 55 E CB 0.473 29.822 29.700 -0.585 0.000 0.926 55 E HN 0.395 nan 8.360 nan 0.000 0.459 56 G N 2.908 111.840 108.800 0.221 0.000 2.535 56 G HA2 0.200 4.161 3.960 0.001 0.000 0.282 56 G HA3 0.200 4.161 3.960 0.001 0.000 0.282 56 G C -1.515 173.601 174.900 0.360 0.000 1.350 56 G CA -0.776 44.491 45.100 0.278 0.000 1.039 56 G HN 0.325 nan 8.290 nan 0.000 0.509 57 P HA 0.001 nan 4.420 nan 0.000 0.221 57 P C 1.012 178.458 177.300 0.242 0.000 1.150 57 P CA 0.960 64.241 63.100 0.302 0.000 0.800 57 P CB 0.367 32.188 31.700 0.201 0.000 0.787 58 E N -1.049 119.267 120.200 0.192 0.000 2.153 58 E HA -0.184 4.166 4.350 0.001 0.000 0.194 58 E C 2.032 178.702 176.600 0.116 0.000 0.988 58 E CA 0.968 57.454 56.400 0.143 0.000 0.811 58 E CB -0.906 28.879 29.700 0.142 0.000 0.746 58 E HN 0.326 nan 8.360 nan 0.000 0.466 59 Y N -0.766 119.529 120.300 -0.009 0.000 2.130 59 Y HA -0.209 4.342 4.550 0.001 0.000 0.287 59 Y C 1.605 177.357 175.900 -0.246 0.000 1.124 59 Y CA 1.599 59.590 58.100 -0.182 0.000 1.118 59 Y CB -0.391 37.891 38.460 -0.297 0.000 0.994 59 Y HN 0.043 nan 8.280 nan 0.000 0.497 60 W N 1.072 122.514 121.300 0.235 0.000 2.338 60 W HA -0.197 4.464 4.660 0.001 0.000 0.304 60 W C 2.142 178.661 176.519 0.000 0.000 1.212 60 W CA 1.246 58.657 57.345 0.110 0.000 1.264 60 W CB -0.490 29.069 29.460 0.165 0.000 1.142 60 W HN 0.106 nan 8.180 nan 0.000 0.512 61 D N -0.593 119.926 120.400 0.198 0.000 2.097 61 D HA -0.119 4.521 4.640 0.001 0.000 0.195 61 D C 2.416 178.717 176.300 0.002 0.000 0.989 61 D CA 1.851 55.913 54.000 0.103 0.000 0.827 61 D CB -1.138 39.720 40.800 0.096 0.000 0.966 61 D HN 0.215 nan 8.370 nan 0.000 0.456 62 G N 0.784 109.544 108.800 -0.067 0.000 2.408 62 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 62 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 62 G C 1.535 176.305 174.900 -0.217 0.000 1.150 62 G CA 0.443 45.462 45.100 -0.135 0.000 0.776 62 G HN 0.132 nan 8.290 nan 0.000 0.542 63 E N 0.486 120.491 120.200 -0.326 0.000 2.107 63 E HA -0.047 4.304 4.350 0.001 0.000 0.191 63 E C 2.753 179.248 176.600 -0.176 0.000 0.982 63 E CA 1.012 57.206 56.400 -0.342 0.000 0.809 63 E CB -0.698 28.695 29.700 -0.512 0.000 0.756 63 E HN 0.305 nan 8.360 nan 0.000 0.459 64 T N 1.402 115.917 114.554 -0.064 0.000 2.674 64 T HA -0.165 4.185 4.350 0.001 0.000 0.265 64 T C 1.940 176.568 174.700 -0.120 0.000 1.039 64 T CA 1.535 63.615 62.100 -0.034 0.000 1.150 64 T CB -0.132 68.787 68.868 0.086 0.000 0.864 64 T HN 0.179 nan 8.240 nan 0.000 0.427 65 R N 1.292 121.740 120.500 -0.086 0.000 2.115 65 R HA -0.176 4.164 4.340 0.001 0.000 0.239 65 R C 2.285 178.508 176.300 -0.130 0.000 1.133 65 R CA 1.880 57.923 56.100 -0.095 0.000 0.935 65 R CB -0.172 30.088 30.300 -0.067 0.000 0.853 65 R HN 0.315 nan 8.270 nan 0.000 0.433 66 K N -0.202 120.118 120.400 -0.134 0.000 2.057 66 K HA -0.102 4.218 4.320 0.001 0.000 0.207 66 K C 2.053 178.600 176.600 -0.088 0.000 1.049 66 K CA 1.388 57.617 56.287 -0.097 0.000 0.931 66 K CB -0.216 32.215 32.500 -0.114 0.000 0.714 66 K HN 0.104 nan 8.250 nan 0.000 0.440 67 V N 1.677 121.445 119.914 -0.244 0.000 2.548 67 V HA -0.215 3.905 4.120 0.001 0.000 0.249 67 V C 1.741 177.579 176.094 -0.427 0.000 1.055 67 V CA 1.694 63.803 62.300 -0.319 0.000 1.065 67 V CB -0.167 31.465 31.823 -0.318 0.000 0.681 67 V HN 0.247 nan 8.190 nan 0.000 0.462 68 K N -0.091 120.029 120.400 -0.466 0.000 2.148 68 K HA -0.019 4.301 4.320 0.001 0.000 0.204 68 K C 2.134 178.542 176.600 -0.320 0.000 1.050 68 K CA 1.273 57.296 56.287 -0.439 0.000 0.942 68 K CB -0.292 32.048 32.500 -0.267 0.000 0.724 68 K HN 0.535 nan 8.250 nan 0.000 0.446 69 A N 0.517 123.206 122.820 -0.219 0.000 1.968 69 A HA -0.125 4.196 4.320 0.001 0.000 0.217 69 A C 1.510 178.949 177.584 -0.243 0.000 1.169 69 A CA 1.178 53.102 52.037 -0.189 0.000 0.638 69 A CB -0.506 18.408 19.000 -0.143 0.000 0.812 69 A HN 0.231 nan 8.150 nan 0.000 0.446 70 H N 0.387 119.213 119.070 -0.406 0.000 2.353 70 H HA -0.104 4.453 4.556 0.001 0.000 0.300 70 H C 2.728 177.649 175.328 -0.679 0.000 1.090 70 H CA 1.926 57.668 56.048 -0.511 0.000 1.327 70 H CB -0.177 29.298 29.762 -0.478 0.000 1.383 70 H HN 0.638 nan 8.280 nan 0.000 0.508 71 S N 0.324 115.490 115.700 -0.891 0.000 2.368 71 S HA -0.214 4.257 4.470 0.001 0.000 0.225 71 S C 1.940 176.298 174.600 -0.403 0.000 1.030 71 S CA 1.139 58.655 58.200 -1.141 0.000 0.999 71 S CB -0.081 62.327 63.200 -1.320 0.000 0.844 71 S HN 0.389 nan 8.310 nan 0.000 0.459 72 Q N 0.508 120.129 119.800 -0.298 0.000 2.119 72 Q HA -0.055 4.286 4.340 0.001 0.000 0.201 72 Q C 2.425 178.364 176.000 -0.100 0.000 0.972 72 Q CA 1.696 57.409 55.803 -0.149 0.000 0.847 72 Q CB -1.244 27.418 28.738 -0.128 0.000 0.903 72 Q HN 0.621 nan 8.270 nan 0.000 0.433 73 T N 0.453 114.920 114.554 -0.146 0.000 2.720 73 T HA -0.155 4.195 4.350 0.001 0.000 0.268 73 T C 1.502 176.238 174.700 0.060 0.000 1.037 73 T CA 1.314 63.356 62.100 -0.096 0.000 1.144 73 T CB -0.118 68.620 68.868 -0.217 0.000 0.864 73 T HN 0.295 nan 8.240 nan 0.000 0.444 74 H N 0.725 119.798 119.070 0.005 0.000 2.462 74 H HA 0.193 4.750 4.556 0.001 0.000 0.292 74 H C 2.467 177.836 175.328 0.068 0.000 1.049 74 H CA 0.715 56.822 56.048 0.099 0.000 1.334 74 H CB -0.028 29.854 29.762 0.200 0.000 1.404 74 H HN 0.302 nan 8.280 nan 0.000 0.544 75 R N -0.243 120.344 120.500 0.144 0.000 2.075 75 R HA -0.066 4.275 4.340 0.001 0.000 0.232 75 R C 2.271 178.595 176.300 0.041 0.000 1.126 75 R CA 1.143 57.293 56.100 0.082 0.000 0.963 75 R CB -0.230 30.094 30.300 0.040 0.000 0.858 75 R HN 0.096 nan 8.270 nan 0.000 0.435 76 V N 1.734 121.660 119.914 0.021 0.000 2.343 76 V HA -0.254 3.866 4.120 0.001 0.000 0.247 76 V C 1.635 177.708 176.094 -0.035 0.000 1.051 76 V CA 1.928 64.220 62.300 -0.013 0.000 1.036 76 V CB -0.473 31.338 31.823 -0.020 0.000 0.654 76 V HN 0.265 nan 8.190 nan 0.000 0.451 77 D N 0.208 120.616 120.400 0.013 0.000 2.104 77 D HA -0.170 4.470 4.640 0.001 0.000 0.194 77 D C 2.159 178.379 176.300 -0.135 0.000 0.994 77 D CA 1.320 55.291 54.000 -0.050 0.000 0.830 77 D CB -0.367 40.480 40.800 0.078 0.000 0.959 77 D HN 0.340 nan 8.370 nan 0.000 0.452 78 L N 0.597 121.797 121.223 -0.039 0.000 2.043 78 L HA -0.144 4.196 4.340 0.001 0.000 0.212 78 L C 2.586 179.414 176.870 -0.069 0.000 1.075 78 L CA 1.572 56.401 54.840 -0.018 0.000 0.752 78 L CB -0.675 41.429 42.059 0.074 0.000 0.891 78 L HN 0.107 nan 8.230 nan 0.000 0.432 79 G N -1.262 107.494 108.800 -0.073 0.000 2.402 79 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 79 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 79 G C 1.564 176.350 174.900 -0.189 0.000 1.162 79 G CA 1.163 46.206 45.100 -0.094 0.000 0.777 79 G HN 0.291 nan 8.290 nan 0.000 0.539 80 T N 1.426 115.813 114.554 -0.279 0.000 2.708 80 T HA -0.052 4.299 4.350 0.001 0.000 0.266 80 T C 2.433 176.690 174.700 -0.738 0.000 1.037 80 T CA 0.985 62.777 62.100 -0.514 0.000 1.146 80 T CB -0.215 68.323 68.868 -0.550 0.000 0.865 80 T HN 0.137 nan 8.240 nan 0.000 0.435 81 L N 0.186 121.046 121.223 -0.604 0.000 2.056 81 L HA -0.030 4.310 4.340 0.001 0.000 0.207 81 L C 2.929 179.671 176.870 -0.214 0.000 1.078 81 L CA 1.231 55.738 54.840 -0.556 0.000 0.749 81 L CB -0.428 41.003 42.059 -1.046 0.000 0.901 81 L HN 0.117 nan 8.230 nan 0.000 0.433 82 R N -0.168 120.224 120.500 -0.180 0.000 2.103 82 R HA -0.171 4.170 4.340 0.001 0.000 0.242 82 R C 2.284 178.570 176.300 -0.022 0.000 1.142 82 R CA 1.489 57.545 56.100 -0.073 0.000 0.960 82 R CB -0.662 29.596 30.300 -0.070 0.000 0.858 82 R HN 0.482 nan 8.270 nan 0.000 0.439 83 G N -0.437 108.309 108.800 -0.090 0.000 2.402 83 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 83 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 83 G C 0.942 175.872 174.900 0.049 0.000 1.162 83 G CA 0.421 45.497 45.100 -0.040 0.000 0.777 83 G HN 0.239 nan 8.290 nan 0.000 0.539 84 Y N -0.219 120.003 120.300 -0.130 0.000 2.224 84 Y HA 0.007 4.558 4.550 0.001 0.000 0.289 84 Y C 2.058 177.756 175.900 -0.336 0.000 1.146 84 Y CA 0.017 57.957 58.100 -0.266 0.000 1.182 84 Y CB -0.674 37.543 38.460 -0.404 0.000 0.983 84 Y HN 0.311 nan 8.280 nan 0.000 0.524 85 Y N -0.243 120.126 120.300 0.116 0.000 2.457 85 Y HA 0.121 4.672 4.550 0.001 0.000 0.263 85 Y C 0.891 176.825 175.900 0.057 0.000 1.164 85 Y CA -0.199 57.957 58.100 0.093 0.000 1.274 85 Y CB -0.360 38.179 38.460 0.132 0.000 1.097 85 Y HN 0.070 nan 8.280 nan 0.000 0.523 86 N N 1.686 120.466 118.700 0.133 0.000 2.714 86 N HA -0.247 4.493 4.740 0.001 0.000 0.253 86 N C -0.925 174.641 175.510 0.092 0.000 1.024 86 N CA 0.566 53.668 53.050 0.087 0.000 0.726 86 N CB -0.943 37.584 38.487 0.067 0.000 0.908 86 N HN 0.506 nan 8.380 nan 0.000 0.542 87 Q N -0.148 119.701 119.800 0.081 0.000 2.257 87 Q HA 0.492 4.832 4.340 0.001 0.000 0.262 87 Q C 0.106 176.144 176.000 0.063 0.000 0.997 87 Q CA -0.674 55.170 55.803 0.069 0.000 0.873 87 Q CB 1.535 30.264 28.738 -0.014 0.000 1.312 87 Q HN 0.418 nan 8.270 nan 0.000 0.450 88 S N 0.325 116.081 115.700 0.092 0.000 2.614 88 S HA -0.009 4.462 4.470 0.001 0.000 0.265 88 S C 1.040 175.695 174.600 0.092 0.000 1.303 88 S CA -0.362 57.885 58.200 0.079 0.000 1.000 88 S CB 0.986 64.228 63.200 0.071 0.000 0.935 88 S HN 0.795 nan 8.310 nan 0.000 0.551 89 E N 1.485 121.725 120.200 0.067 0.000 2.160 89 E HA -0.163 4.188 4.350 0.001 0.000 0.195 89 E C 1.701 178.347 176.600 0.077 0.000 0.991 89 E CA 1.511 57.949 56.400 0.064 0.000 0.810 89 E CB -0.397 29.329 29.700 0.043 0.000 0.742 89 E HN 0.722 nan 8.360 nan 0.000 0.466 90 A N 0.415 123.278 122.820 0.072 0.000 2.178 90 A HA 0.249 4.569 4.320 0.001 0.000 0.211 90 A C 1.270 178.883 177.584 0.049 0.000 1.157 90 A CA 0.622 52.691 52.037 0.052 0.000 0.780 90 A CB -0.056 18.967 19.000 0.038 0.000 0.828 90 A HN 0.206 nan 8.150 nan 0.000 0.476 91 G N -0.213 108.638 108.800 0.084 0.000 2.420 91 G HA2 0.407 4.368 3.960 0.001 0.000 0.284 91 G HA3 0.407 4.368 3.960 0.001 0.000 0.284 91 G C -0.011 174.863 174.900 -0.043 0.000 1.177 91 G CA 0.209 45.314 45.100 0.008 0.000 0.841 91 G HN 0.209 nan 8.290 nan 0.000 0.527 92 S N 0.912 116.502 115.700 -0.183 0.000 2.528 92 S HA 0.366 4.836 4.470 0.001 0.000 0.277 92 S C -0.213 174.091 174.600 -0.494 0.000 1.297 92 S CA -0.592 57.496 58.200 -0.187 0.000 1.052 92 S CB 0.053 63.180 63.200 -0.121 0.000 0.917 92 S HN 0.582 nan 8.310 nan 0.000 0.492 93 H N 2.030 121.091 119.070 -0.015 0.000 2.834 93 H HA 0.465 5.022 4.556 0.001 0.000 0.369 93 H C -0.664 174.640 175.328 -0.039 0.000 1.174 93 H CA -0.606 55.399 56.048 -0.071 0.000 1.165 93 H CB 1.963 31.731 29.762 0.011 0.000 1.820 93 H HN 0.518 nan 8.280 nan 0.000 0.558 94 T N 1.957 116.505 114.554 -0.010 0.000 2.841 94 T HA 0.330 4.681 4.350 0.001 0.000 0.285 94 T C -0.173 174.584 174.700 0.095 0.000 0.991 94 T CA -0.622 61.491 62.100 0.021 0.000 0.966 94 T CB 1.359 70.206 68.868 -0.036 0.000 0.962 94 T HN 0.173 nan 8.240 nan 0.000 0.438 95 V N 3.968 123.949 119.914 0.112 0.000 2.483 95 V HA 0.508 4.628 4.120 0.001 0.000 0.295 95 V C -0.212 175.872 176.094 -0.017 0.000 1.035 95 V CA -0.767 61.577 62.300 0.075 0.000 0.896 95 V CB 1.665 33.448 31.823 -0.067 0.000 0.986 95 V HN 0.819 nan 8.190 nan 0.000 0.447 96 Q N 3.363 123.199 119.800 0.060 0.000 2.356 96 Q HA 0.652 4.992 4.340 0.001 0.000 0.270 96 Q C -0.779 175.263 176.000 0.069 0.000 1.058 96 Q CA -0.683 55.175 55.803 0.091 0.000 0.802 96 Q CB 3.198 32.007 28.738 0.119 0.000 1.303 96 Q HN 0.677 nan 8.270 nan 0.000 0.444 97 R N 2.557 123.133 120.500 0.128 0.000 2.744 97 R HA 0.653 4.993 4.340 0.001 0.000 0.279 97 R C -1.641 174.758 176.300 0.166 0.000 0.977 97 R CA -0.610 55.462 56.100 -0.047 0.000 0.906 97 R CB 1.713 31.865 30.300 -0.247 0.000 1.197 97 R HN 0.621 nan 8.270 nan 0.000 0.463 98 M N 4.840 124.461 119.600 0.035 0.000 2.324 98 M HA 0.330 4.811 4.480 0.001 0.000 0.288 98 M C -2.144 174.171 176.300 0.025 0.000 1.097 98 M CA -0.614 54.641 55.300 -0.075 0.000 0.928 98 M CB 1.899 34.406 32.600 -0.154 0.000 1.648 98 M HN 0.734 nan 8.290 nan 0.000 0.460 99 Y N 1.735 122.080 120.300 0.076 0.000 2.615 99 Y HA 0.964 5.515 4.550 0.001 0.000 0.341 99 Y C -0.404 175.673 175.900 0.296 0.000 1.089 99 Y CA -0.389 57.850 58.100 0.231 0.000 1.049 99 Y CB 1.220 39.888 38.460 0.347 0.000 1.296 99 Y HN 0.979 nan 8.280 nan 0.000 0.470 100 G N -0.654 108.556 108.800 0.684 0.000 2.345 100 G HA2 0.449 4.410 3.960 0.001 0.000 0.285 100 G HA3 0.449 4.410 3.960 0.001 0.000 0.285 100 G C -1.603 173.631 174.900 0.556 0.000 1.297 100 G CA -0.426 45.030 45.100 0.594 0.000 0.875 100 G HN 1.655 nan 8.290 nan 0.000 0.506 101 c N -1.022 117.838 118.600 0.433 0.000 2.994 101 c HA 0.907 5.477 4.570 0.001 0.000 0.304 101 c C -1.407 172.847 174.090 0.274 0.000 1.273 101 c CA -1.199 55.370 56.329 0.400 0.000 1.537 101 c CB 1.721 44.474 42.510 0.405 0.000 2.001 101 c HN 0.744 nan 8.230 nan 0.000 0.471 102 D N 1.168 121.663 120.400 0.159 0.000 2.350 102 D HA 0.638 5.279 4.640 0.001 0.000 0.245 102 D C -0.150 176.123 176.300 -0.045 0.000 1.036 102 D CA -0.087 53.948 54.000 0.057 0.000 0.848 102 D CB 2.129 42.950 40.800 0.035 0.000 1.307 102 D HN 0.903 nan 8.370 nan 0.000 0.469 103 V N -1.098 118.812 119.914 -0.007 0.000 2.815 103 V HA 0.972 5.092 4.120 0.001 0.000 0.314 103 V C 0.606 176.678 176.094 -0.036 0.000 1.064 103 V CA -0.646 61.649 62.300 -0.008 0.000 0.952 103 V CB 1.553 33.404 31.823 0.048 0.000 1.020 103 V HN 0.498 nan 8.190 nan 0.000 0.439 104 G N 1.012 109.805 108.800 -0.012 0.000 2.574 104 G HA2 0.384 4.344 3.960 0.001 0.000 0.248 104 G HA3 0.384 4.344 3.960 0.001 0.000 0.248 104 G C 0.737 175.660 174.900 0.037 0.000 1.422 104 G CA 0.194 45.286 45.100 -0.014 0.000 1.051 104 G HN 0.854 nan 8.290 nan 0.000 0.560 105 S N 0.238 115.973 115.700 0.059 0.000 2.428 105 S HA -0.086 4.385 4.470 0.001 0.000 0.230 105 S C 1.797 176.562 174.600 0.276 0.000 1.014 105 S CA 1.476 59.756 58.200 0.133 0.000 0.957 105 S CB -0.207 63.042 63.200 0.082 0.000 0.784 105 S HN 0.699 nan 8.310 nan 0.000 0.499 106 D N -0.997 119.527 120.400 0.208 0.000 2.363 106 D HA -0.084 4.557 4.640 0.001 0.000 0.226 106 D C -0.139 176.364 176.300 0.338 0.000 1.020 106 D CA -0.046 54.082 54.000 0.213 0.000 0.892 106 D CB -0.621 40.247 40.800 0.113 0.000 0.900 106 D HN 0.390 nan 8.370 nan 0.000 0.531 107 W N 0.565 121.889 121.300 0.040 0.000 4.233 107 W HA -0.257 4.403 4.660 0.000 0.000 0.328 107 W C -0.066 176.482 176.519 0.049 0.000 1.212 107 W CA -0.246 57.128 57.345 0.048 0.000 0.752 107 W CB -2.371 27.104 29.460 0.024 0.000 2.277 107 W HN 0.067 nan 8.180 nan 0.000 1.465 108 R N 0.015 120.649 120.500 0.223 0.000 2.598 108 R HA 0.462 4.803 4.340 0.001 0.000 0.279 108 R C 0.182 176.588 176.300 0.177 0.000 0.984 108 R CA -1.379 54.831 56.100 0.183 0.000 0.999 108 R CB 0.631 31.016 30.300 0.142 0.000 1.114 108 R HN -0.159 nan 8.270 nan 0.000 0.493 109 F N 1.969 121.949 119.950 0.050 0.000 2.604 109 F HA -0.152 4.375 4.527 -0.000 0.000 0.393 109 F C 0.665 176.481 175.800 0.026 0.000 1.043 109 F CA 0.481 58.502 58.000 0.034 0.000 1.227 109 F CB 0.408 39.419 39.000 0.018 0.000 1.016 109 F HN 0.414 nan 8.300 nan 0.000 0.556 110 L N 5.137 125.937 121.223 -0.706 0.000 2.526 110 L HA 0.410 4.750 4.340 0.001 0.000 0.210 110 L C 0.152 176.471 176.870 -0.918 0.000 1.048 110 L CA 0.540 55.029 54.840 -0.584 0.000 0.852 110 L CB 0.007 41.898 42.059 -0.280 0.000 1.128 110 L HN 0.688 nan 8.230 nan 0.000 0.482 111 R N -1.433 118.338 120.500 -1.216 0.000 2.604 111 R HA 0.533 4.873 4.340 0.001 0.000 0.261 111 R C -1.250 174.776 176.300 -0.457 0.000 1.080 111 R CA -0.102 55.539 56.100 -0.765 0.000 0.917 111 R CB 1.374 31.420 30.300 -0.423 0.000 1.252 111 R HN 0.143 nan 8.270 nan 0.000 0.456 112 G N 1.813 110.536 108.800 -0.127 0.000 2.498 112 G HA2 0.695 4.656 3.960 0.001 0.000 0.312 112 G HA3 0.695 4.656 3.960 0.001 0.000 0.312 112 G C -1.829 172.972 174.900 -0.166 0.000 1.230 112 G CA -0.292 44.903 45.100 0.157 0.000 0.968 112 G HN 0.359 nan 8.290 nan 0.000 0.481 113 Y N -0.386 120.083 120.300 0.281 0.000 2.534 113 Y HA 0.588 5.140 4.550 0.002 0.000 0.345 113 Y C -0.386 175.754 175.900 0.401 0.000 1.031 113 Y CA -1.035 57.227 58.100 0.271 0.000 1.022 113 Y CB 2.687 41.269 38.460 0.203 0.000 1.292 113 Y HN 0.637 nan 8.280 nan 0.000 0.459 114 H N 3.316 122.666 119.070 0.467 0.000 3.278 114 H HA 0.280 4.837 4.556 0.001 0.000 0.326 114 H C -1.813 173.857 175.328 0.568 0.000 1.113 114 H CA -0.445 55.908 56.048 0.509 0.000 1.553 114 H CB 1.420 31.445 29.762 0.438 0.000 1.997 114 H HN 0.953 nan 8.280 nan 0.000 0.456 115 Q N 4.014 124.021 119.800 0.345 0.000 2.462 115 Q HA 0.431 4.771 4.340 0.001 0.000 0.285 115 Q C -1.783 174.454 176.000 0.395 0.000 1.035 115 Q CA -1.086 55.015 55.803 0.495 0.000 0.799 115 Q CB 2.799 31.780 28.738 0.405 0.000 1.452 115 Q HN 0.395 nan 8.270 nan 0.000 0.404 116 Y N -0.491 120.043 120.300 0.390 0.000 2.536 116 Y HA 0.806 5.356 4.550 0.000 0.000 0.347 116 Y C -0.545 175.561 175.900 0.344 0.000 1.000 116 Y CA -0.842 57.480 58.100 0.370 0.000 1.051 116 Y CB 2.866 41.590 38.460 0.440 0.000 1.259 116 Y HN 0.901 nan 8.280 nan 0.000 0.468 117 A N 1.725 124.799 122.820 0.425 0.000 2.454 117 A HA 0.719 5.040 4.320 0.001 0.000 0.302 117 A C -2.489 175.296 177.584 0.335 0.000 1.079 117 A CA -0.638 51.611 52.037 0.354 0.000 0.731 117 A CB 1.351 20.489 19.000 0.230 0.000 1.299 117 A HN 0.627 nan 8.150 nan 0.000 0.413 118 Y N 1.000 121.377 120.300 0.127 0.000 2.361 118 Y HA 0.414 4.965 4.550 0.001 0.000 0.337 118 Y C -0.311 175.586 175.900 -0.004 0.000 0.965 118 Y CA -1.085 57.013 58.100 -0.004 0.000 1.091 118 Y CB 1.240 39.618 38.460 -0.137 0.000 1.182 118 Y HN 0.883 nan 8.280 nan 0.000 0.450 119 D N 4.659 124.793 120.400 -0.443 0.000 2.701 119 D HA -0.198 4.442 4.640 0.001 0.000 0.235 119 D C 1.207 177.416 176.300 -0.152 0.000 1.155 119 D CA 2.025 55.807 54.000 -0.364 0.000 0.649 119 D CB -1.054 39.425 40.800 -0.535 0.000 1.050 119 D HN 1.277 nan 8.370 nan 0.000 0.425 120 G N -0.615 108.153 108.800 -0.053 0.000 2.176 120 G HA2 -0.361 3.600 3.960 0.001 0.000 0.253 120 G HA3 -0.361 3.600 3.960 0.001 0.000 0.253 120 G C 0.339 175.259 174.900 0.033 0.000 0.979 120 G CA 0.694 45.790 45.100 -0.006 0.000 0.641 120 G HN 0.577 nan 8.290 nan 0.000 0.530 121 K N 0.750 121.185 120.400 0.059 0.000 2.207 121 K HA 0.437 4.758 4.320 0.001 0.000 0.255 121 K C -0.625 176.085 176.600 0.182 0.000 0.941 121 K CA -0.910 55.438 56.287 0.103 0.000 0.825 121 K CB 0.739 33.296 32.500 0.095 0.000 1.119 121 K HN 0.017 nan 8.250 nan 0.000 0.430 122 D N 2.531 123.036 120.400 0.176 0.000 2.533 122 D HA -0.096 4.544 4.640 0.001 0.000 0.236 122 D C 0.021 176.493 176.300 0.286 0.000 1.137 122 D CA 0.722 54.856 54.000 0.222 0.000 0.867 122 D CB 0.457 41.359 40.800 0.170 0.000 1.170 122 D HN 0.480 nan 8.370 nan 0.000 0.474 123 Y N 2.802 123.227 120.300 0.208 0.000 2.687 123 Y HA 0.387 4.938 4.550 0.002 0.000 0.246 123 Y C 0.155 176.133 175.900 0.130 0.000 1.061 123 Y CA 0.049 58.262 58.100 0.188 0.000 1.400 123 Y CB 0.548 39.148 38.460 0.234 0.000 1.325 123 Y HN 0.410 nan 8.280 nan 0.000 0.498 124 I N 0.940 121.641 120.570 0.217 0.000 2.722 124 I HA 0.674 4.845 4.170 0.001 0.000 0.295 124 I C -1.786 174.613 176.117 0.469 0.000 1.161 124 I CA -1.045 60.339 61.300 0.140 0.000 1.032 124 I CB 2.029 39.900 38.000 -0.216 0.000 1.244 124 I HN 0.224 nan 8.210 nan 0.000 0.421 125 A N 6.676 129.806 122.820 0.516 0.000 2.398 125 A HA 0.596 4.916 4.320 0.001 0.000 0.301 125 A C -1.475 176.462 177.584 0.588 0.000 1.041 125 A CA -0.532 51.841 52.037 0.561 0.000 0.711 125 A CB 1.494 20.709 19.000 0.358 0.000 1.240 125 A HN 0.653 nan 8.150 nan 0.000 0.420 126 L N 2.417 123.933 121.223 0.489 0.000 2.462 126 L HA 0.209 4.550 4.340 0.001 0.000 0.272 126 L C 0.598 177.458 176.870 -0.017 0.000 1.166 126 L CA 0.664 55.443 54.840 -0.102 0.000 0.880 126 L CB -0.032 41.913 42.059 -0.190 0.000 1.142 126 L HN 0.707 nan 8.230 nan 0.000 0.473 127 K N 3.580 123.912 120.400 -0.115 0.000 2.187 127 K HA 0.001 4.322 4.320 0.001 0.000 0.247 127 K C 0.890 177.440 176.600 -0.083 0.000 1.019 127 K CA -0.113 56.141 56.287 -0.055 0.000 0.893 127 K CB 0.466 32.934 32.500 -0.054 0.000 1.025 127 K HN 0.686 nan 8.250 nan 0.000 0.500 128 E N 1.289 121.449 120.200 -0.066 0.000 2.204 128 E HA -0.208 4.143 4.350 0.001 0.000 0.194 128 E C 0.937 177.500 176.600 -0.061 0.000 0.989 128 E CA 1.530 57.875 56.400 -0.092 0.000 0.824 128 E CB 0.087 29.732 29.700 -0.091 0.000 0.756 128 E HN 0.596 nan 8.360 nan 0.000 0.477 129 D N 0.117 120.483 120.400 -0.057 0.000 2.350 129 D HA -0.189 4.451 4.640 0.001 0.000 0.216 129 D C 1.073 177.338 176.300 -0.059 0.000 0.968 129 D CA 0.557 54.531 54.000 -0.044 0.000 0.894 129 D CB -0.422 40.353 40.800 -0.042 0.000 0.909 129 D HN 0.360 nan 8.370 nan 0.000 0.520 130 L N -1.495 119.666 121.223 -0.103 0.000 4.040 130 L HA -0.287 4.053 4.340 0.001 0.000 0.410 130 L C 1.141 177.896 176.870 -0.191 0.000 1.187 130 L CA 1.026 55.783 54.840 -0.139 0.000 0.956 130 L CB -2.069 39.955 42.059 -0.058 0.000 2.022 130 L HN 0.472 nan 8.230 nan 0.000 0.897 131 R N -1.646 118.722 120.500 -0.220 0.000 2.496 131 R HA 0.380 4.721 4.340 0.001 0.000 0.369 131 R C 0.102 176.272 176.300 -0.216 0.000 0.896 131 R CA 0.396 56.388 56.100 -0.180 0.000 1.147 131 R CB 0.684 30.940 30.300 -0.073 0.000 1.697 131 R HN 0.261 nan 8.270 nan 0.000 0.518 132 S N -0.814 114.682 115.700 -0.340 0.000 2.638 132 S HA 0.670 5.140 4.470 0.001 0.000 0.274 132 S C -1.470 172.875 174.600 -0.425 0.000 1.157 132 S CA -0.916 57.127 58.200 -0.262 0.000 0.826 132 S CB 1.026 64.188 63.200 -0.063 0.000 1.139 132 S HN 0.280 nan 8.310 nan 0.000 0.474 133 W N 0.288 121.627 121.300 0.065 0.000 2.736 133 W HA 0.581 5.242 4.660 0.002 0.000 0.335 133 W C -0.582 175.956 176.519 0.031 0.000 1.059 133 W CA -0.567 56.821 57.345 0.071 0.000 1.226 133 W CB 2.190 31.685 29.460 0.060 0.000 1.416 133 W HN 0.568 nan 8.180 nan 0.000 0.505 134 T N 2.915 117.642 114.554 0.289 0.000 2.753 134 T HA 0.596 4.946 4.350 0.001 0.000 0.297 134 T C -0.329 174.439 174.700 0.113 0.000 0.981 134 T CA -0.343 61.854 62.100 0.161 0.000 0.956 134 T CB 0.509 69.462 68.868 0.143 0.000 0.936 134 T HN 0.474 nan 8.240 nan 0.000 0.463 135 A N 2.331 125.156 122.820 0.009 0.000 2.545 135 A HA 0.736 5.057 4.320 0.001 0.000 0.300 135 A C 1.083 178.597 177.584 -0.117 0.000 1.252 135 A CA -0.584 51.373 52.037 -0.133 0.000 0.753 135 A CB 0.467 19.311 19.000 -0.260 0.000 1.144 135 A HN 0.857 nan 8.150 nan 0.000 0.457 136 A N 1.787 124.561 122.820 -0.077 0.000 1.854 136 A HA 0.116 4.436 4.320 0.001 0.000 0.214 136 A C 0.805 178.350 177.584 -0.065 0.000 1.192 136 A CA 1.251 53.263 52.037 -0.041 0.000 0.611 136 A CB -0.291 18.713 19.000 0.007 0.000 0.832 136 A HN 0.627 nan 8.150 nan 0.000 0.442 137 D N -0.990 119.361 120.400 -0.080 0.000 2.354 137 D HA 0.292 4.932 4.640 0.001 0.000 0.247 137 D C 1.416 177.628 176.300 -0.148 0.000 1.138 137 D CA -0.315 53.656 54.000 -0.049 0.000 0.958 137 D CB 0.404 41.241 40.800 0.062 0.000 1.144 137 D HN 0.027 nan 8.370 nan 0.000 0.458 138 M N 0.670 120.193 119.600 -0.129 0.000 2.159 138 M HA -0.108 4.372 4.480 0.001 0.000 0.263 138 M C 1.936 178.041 176.300 -0.326 0.000 1.063 138 M CA 1.045 56.228 55.300 -0.194 0.000 1.110 138 M CB -1.269 31.244 32.600 -0.145 0.000 1.374 138 M HN 0.478 nan 8.290 nan 0.000 0.411 139 A N 0.568 123.165 122.820 -0.371 0.000 1.917 139 A HA -0.064 4.257 4.320 0.001 0.000 0.219 139 A C 2.434 179.699 177.584 -0.532 0.000 1.182 139 A CA 2.283 53.990 52.037 -0.549 0.000 0.633 139 A CB -0.909 17.705 19.000 -0.643 0.000 0.819 139 A HN 0.504 nan 8.150 nan 0.000 0.448 140 A N -1.031 121.456 122.820 -0.555 0.000 2.015 140 A HA -0.146 4.174 4.320 0.001 0.000 0.219 140 A C 2.044 179.201 177.584 -0.712 0.000 1.163 140 A CA 1.510 52.989 52.037 -0.931 0.000 0.646 140 A CB -0.445 17.880 19.000 -1.125 0.000 0.806 140 A HN 0.673 nan 8.150 nan 0.000 0.448 141 Q N -0.937 118.514 119.800 -0.582 0.000 2.167 141 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 141 Q C 2.061 177.470 176.000 -0.986 0.000 0.970 141 Q CA 1.771 57.175 55.803 -0.664 0.000 0.855 141 Q CB -0.301 28.175 28.738 -0.437 0.000 0.911 141 Q HN 0.653 nan 8.270 nan 0.000 0.438 142 T N 0.205 114.330 114.554 -0.715 0.000 2.708 142 T HA -0.150 4.200 4.350 0.001 0.000 0.266 142 T C 1.923 176.294 174.700 -0.548 0.000 1.037 142 T CA 1.740 63.499 62.100 -0.568 0.000 1.146 142 T CB -0.436 68.009 68.868 -0.705 0.000 0.865 142 T HN 0.318 nan 8.240 nan 0.000 0.435 143 T N 1.621 115.801 114.554 -0.623 0.000 2.720 143 T HA -0.116 4.235 4.350 0.001 0.000 0.268 143 T C 1.968 176.092 174.700 -0.959 0.000 1.037 143 T CA 1.363 63.011 62.100 -0.753 0.000 1.144 143 T CB -0.212 68.192 68.868 -0.773 0.000 0.864 143 T HN 0.396 nan 8.240 nan 0.000 0.444 144 K N 0.125 120.010 120.400 -0.857 0.000 2.063 144 K HA -0.185 4.136 4.320 0.001 0.000 0.208 144 K C 2.066 178.444 176.600 -0.371 0.000 1.048 144 K CA 1.645 57.521 56.287 -0.686 0.000 0.928 144 K CB -0.203 31.986 32.500 -0.519 0.000 0.713 144 K HN 0.601 nan 8.250 nan 0.000 0.442 145 H N -0.179 118.744 119.070 -0.246 0.000 2.353 145 H HA -0.074 4.482 4.556 0.000 0.000 0.300 145 H C 1.996 177.264 175.328 -0.101 0.000 1.090 145 H CA 1.589 57.551 56.048 -0.143 0.000 1.327 145 H CB 0.158 29.838 29.762 -0.138 0.000 1.383 145 H HN 0.181 nan 8.280 nan 0.000 0.508 146 K N -0.020 120.373 120.400 -0.012 0.000 2.057 146 K HA -0.141 4.179 4.320 0.001 0.000 0.206 146 K C 1.679 178.392 176.600 0.188 0.000 1.050 146 K CA 1.110 57.435 56.287 0.063 0.000 0.935 146 K CB 0.011 32.543 32.500 0.053 0.000 0.715 146 K HN 0.301 nan 8.250 nan 0.000 0.439 147 W N 1.955 123.131 121.300 -0.207 0.000 2.388 147 W HA -0.041 4.619 4.660 -0.000 0.000 0.294 147 W C 1.752 178.204 176.519 -0.111 0.000 1.212 147 W CA 0.458 57.663 57.345 -0.234 0.000 1.271 147 W CB -0.718 28.412 29.460 -0.550 0.000 1.126 147 W HN 0.192 nan 8.180 nan 0.000 0.535 148 E N 0.024 120.299 120.200 0.125 0.000 2.051 148 E HA -0.159 4.192 4.350 0.001 0.000 0.192 148 E C 2.353 178.870 176.600 -0.137 0.000 0.991 148 E CA 1.633 58.068 56.400 0.058 0.000 0.799 148 E CB -0.472 29.277 29.700 0.082 0.000 0.748 148 E HN 0.116 nan 8.360 nan 0.000 0.449 149 A N 1.111 123.897 122.820 -0.057 0.000 1.972 149 A HA -0.041 4.279 4.320 0.001 0.000 0.219 149 A C 2.222 179.784 177.584 -0.036 0.000 1.169 149 A CA 1.506 53.502 52.037 -0.069 0.000 0.635 149 A CB -0.351 18.654 19.000 0.008 0.000 0.810 149 A HN 0.270 nan 8.150 nan 0.000 0.446 150 A N -2.023 120.808 122.820 0.019 0.000 2.238 150 A HA 0.194 4.514 4.320 0.001 0.000 0.208 150 A C 0.651 178.316 177.584 0.135 0.000 1.177 150 A CA 0.467 52.554 52.037 0.083 0.000 0.804 150 A CB -0.649 18.381 19.000 0.050 0.000 0.823 150 A HN 0.627 nan 8.150 nan 0.000 0.482 151 H N -1.880 117.235 119.070 0.075 0.000 2.791 151 H HA -0.145 4.411 4.556 0.000 0.000 0.302 151 H C 1.226 176.585 175.328 0.052 0.000 1.198 151 H CA 0.538 56.630 56.048 0.074 0.000 1.145 151 H CB -2.018 27.766 29.762 0.037 0.000 1.385 151 H HN 0.308 nan 8.280 nan 0.000 0.409 152 V N 0.116 120.094 119.914 0.107 0.000 2.332 152 V HA -0.318 3.802 4.120 0.001 0.000 0.248 152 V C 2.687 178.847 176.094 0.111 0.000 1.055 152 V CA 2.240 64.542 62.300 0.003 0.000 1.038 152 V CB -0.677 30.999 31.823 -0.245 0.000 0.651 152 V HN 0.718 nan 8.190 nan 0.000 0.450 153 A N -0.181 122.811 122.820 0.288 0.000 1.908 153 A HA -0.287 4.034 4.320 0.001 0.000 0.218 153 A C 2.114 179.696 177.584 -0.002 0.000 1.181 153 A CA 2.173 54.260 52.037 0.083 0.000 0.627 153 A CB -0.545 18.425 19.000 -0.050 0.000 0.818 153 A HN 0.588 nan 8.150 nan 0.000 0.445 154 E N -0.206 120.021 120.200 0.045 0.000 2.085 154 E HA -0.218 4.132 4.350 0.001 0.000 0.194 154 E C 2.280 178.876 176.600 -0.007 0.000 0.994 154 E CA 1.744 58.157 56.400 0.022 0.000 0.801 154 E CB -0.221 29.516 29.700 0.062 0.000 0.743 154 E HN 0.773 nan 8.360 nan 0.000 0.453 155 Q N -0.397 119.396 119.800 -0.012 0.000 2.083 155 Q HA -0.107 4.233 4.340 0.001 0.000 0.198 155 Q C 1.935 177.905 176.000 -0.049 0.000 0.969 155 Q CA 0.681 56.459 55.803 -0.040 0.000 0.838 155 Q CB -0.014 28.681 28.738 -0.071 0.000 0.900 155 Q HN 0.173 nan 8.270 nan 0.000 0.436 156 L N 0.823 121.998 121.223 -0.081 0.000 2.083 156 L HA -0.174 4.166 4.340 0.001 0.000 0.209 156 L C 2.349 179.227 176.870 0.013 0.000 1.083 156 L CA 1.711 56.507 54.840 -0.073 0.000 0.752 156 L CB -0.805 41.156 42.059 -0.163 0.000 0.899 156 L HN 0.178 nan 8.230 nan 0.000 0.433 157 R N -0.475 120.006 120.500 -0.032 0.000 2.096 157 R HA -0.142 4.199 4.340 0.001 0.000 0.235 157 R C 2.132 178.378 176.300 -0.090 0.000 1.127 157 R CA 1.349 57.410 56.100 -0.064 0.000 0.968 157 R CB -0.121 30.130 30.300 -0.081 0.000 0.861 157 R HN 0.318 nan 8.270 nan 0.000 0.440 158 A N 0.077 122.869 122.820 -0.048 0.000 1.969 158 A HA -0.202 4.119 4.320 0.001 0.000 0.218 158 A C 1.954 179.530 177.584 -0.013 0.000 1.169 158 A CA 1.165 53.174 52.037 -0.046 0.000 0.635 158 A CB -0.738 18.251 19.000 -0.019 0.000 0.810 158 A HN 0.643 nan 8.150 nan 0.000 0.445 159 Y N 0.296 120.561 120.300 -0.059 0.000 2.200 159 Y HA -0.057 4.493 4.550 0.001 0.000 0.290 159 Y C 1.757 177.670 175.900 0.022 0.000 1.137 159 Y CA 1.806 59.898 58.100 -0.014 0.000 1.163 159 Y CB -0.191 38.243 38.460 -0.043 0.000 0.988 159 Y HN 0.185 nan 8.280 nan 0.000 0.518 160 L N -0.215 120.938 121.223 -0.117 0.000 2.270 160 L HA -0.033 4.308 4.340 0.001 0.000 0.210 160 L C 1.899 178.599 176.870 -0.282 0.000 1.104 160 L CA 1.065 55.839 54.840 -0.110 0.000 0.804 160 L CB -0.234 41.910 42.059 0.141 0.000 0.937 160 L HN 0.199 nan 8.230 nan 0.000 0.450 161 E N -0.546 119.356 120.200 -0.497 0.000 2.400 161 E HA 0.038 4.389 4.350 0.001 0.000 0.195 161 E C 1.597 177.998 176.600 -0.331 0.000 1.012 161 E CA 0.429 56.365 56.400 -0.773 0.000 0.875 161 E CB 0.371 29.603 29.700 -0.780 0.000 0.859 161 E HN 0.472 nan 8.360 nan 0.000 0.498 162 G N 0.301 108.970 108.800 -0.219 0.000 2.601 162 G HA2 -0.073 3.887 3.960 0.001 0.000 0.214 162 G HA3 -0.073 3.887 3.960 0.001 0.000 0.214 162 G C 1.286 176.150 174.900 -0.061 0.000 2.067 162 G CA 0.438 45.475 45.100 -0.105 0.000 0.774 162 G HN 0.023 nan 8.290 nan 0.000 0.729 163 T N 0.578 115.117 114.554 -0.026 0.000 2.624 163 T HA -0.329 4.021 4.350 0.001 0.000 0.266 163 T C 2.293 177.047 174.700 0.091 0.000 1.050 163 T CA 1.852 64.021 62.100 0.115 0.000 1.163 163 T CB -0.901 68.068 68.868 0.168 0.000 0.861 163 T HN 0.405 nan 8.240 nan 0.000 0.443 164 c N 1.099 119.502 118.600 -0.329 0.000 2.393 164 c HA -0.105 4.465 4.570 0.001 0.000 0.276 164 c C 2.810 176.954 174.090 0.089 0.000 1.215 164 c CA 1.048 57.277 56.329 -0.167 0.000 1.743 164 c CB -1.319 40.988 42.510 -0.338 0.000 2.044 164 c HN 0.446 nan 8.230 nan 0.000 0.464 165 V N 1.106 121.058 119.914 0.064 0.000 2.295 165 V HA -0.167 3.954 4.120 0.001 0.000 0.246 165 V C 2.664 178.799 176.094 0.069 0.000 1.049 165 V CA 2.221 64.588 62.300 0.111 0.000 1.024 165 V CB -0.785 31.120 31.823 0.136 0.000 0.648 165 V HN 0.551 nan 8.190 nan 0.000 0.447 166 E N -0.845 119.378 120.200 0.038 0.000 2.058 166 E HA -0.257 4.093 4.350 0.001 0.000 0.194 166 E C 2.026 178.500 176.600 -0.209 0.000 0.997 166 E CA 1.897 58.252 56.400 -0.075 0.000 0.801 166 E CB -0.282 29.364 29.700 -0.090 0.000 0.746 166 E HN 0.786 nan 8.360 nan 0.000 0.450 167 W N 0.701 121.915 121.300 -0.144 0.000 2.453 167 W HA -0.045 4.615 4.660 0.000 0.000 0.289 167 W C 2.223 178.402 176.519 -0.566 0.000 1.215 167 W CA 0.001 57.116 57.345 -0.383 0.000 1.297 167 W CB -0.650 28.641 29.460 -0.281 0.000 1.113 167 W HN 0.086 nan 8.180 nan 0.000 0.551 168 L N 1.439 122.648 121.223 -0.022 0.000 1.997 168 L HA -0.254 4.087 4.340 0.001 0.000 0.216 168 L C 2.271 179.081 176.870 -0.101 0.000 1.074 168 L CA 1.996 56.827 54.840 -0.015 0.000 0.763 168 L CB -0.967 41.130 42.059 0.063 0.000 0.890 168 L HN -0.027 nan 8.230 nan 0.000 0.434 169 R N -0.978 119.500 120.500 -0.036 0.000 2.091 169 R HA -0.203 4.137 4.340 0.001 0.000 0.238 169 R C 2.457 178.779 176.300 0.038 0.000 1.136 169 R CA 1.817 57.983 56.100 0.110 0.000 0.959 169 R CB -0.526 29.895 30.300 0.202 0.000 0.856 169 R HN 0.427 nan 8.270 nan 0.000 0.437 170 R N 0.066 120.467 120.500 -0.165 0.000 2.073 170 R HA -0.182 4.158 4.340 0.001 0.000 0.234 170 R C 1.755 178.025 176.300 -0.049 0.000 1.134 170 R CA 1.607 57.591 56.100 -0.193 0.000 0.952 170 R CB -0.238 29.801 30.300 -0.435 0.000 0.850 170 R HN 0.203 nan 8.270 nan 0.000 0.433 171 Y N 1.004 121.264 120.300 -0.066 0.000 2.181 171 Y HA -0.149 4.402 4.550 0.001 0.000 0.288 171 Y C 2.219 177.833 175.900 -0.476 0.000 1.146 171 Y CA 0.762 58.730 58.100 -0.220 0.000 1.164 171 Y CB -0.747 37.556 38.460 -0.262 0.000 0.982 171 Y HN 0.056 nan 8.280 nan 0.000 0.515 172 L N -0.292 120.791 121.223 -0.232 0.000 2.079 172 L HA -0.229 4.111 4.340 0.001 0.000 0.210 172 L C 2.265 179.064 176.870 -0.119 0.000 1.081 172 L CA 1.508 56.141 54.840 -0.345 0.000 0.752 172 L CB -0.429 41.282 42.059 -0.579 0.000 0.896 172 L HN 0.240 nan 8.230 nan 0.000 0.433 173 E N -0.227 119.999 120.200 0.043 0.000 2.028 173 E HA -0.169 4.182 4.350 0.001 0.000 0.190 173 E C 1.961 178.549 176.600 -0.021 0.000 0.984 173 E CA 1.104 57.538 56.400 0.057 0.000 0.800 173 E CB -0.003 29.723 29.700 0.043 0.000 0.758 173 E HN 0.417 nan 8.360 nan 0.000 0.448 174 N N 0.143 118.832 118.700 -0.019 0.000 2.149 174 N HA -0.098 4.642 4.740 0.001 0.000 0.188 174 N C 1.319 176.802 175.510 -0.044 0.000 1.019 174 N CA 1.387 54.452 53.050 0.027 0.000 0.857 174 N CB -0.324 38.255 38.487 0.154 0.000 0.997 174 N HN 0.155 nan 8.380 nan 0.000 0.426 175 G N 0.889 109.468 108.800 -0.368 0.000 3.959 175 G HA2 0.053 4.014 3.960 0.001 0.000 0.298 175 G HA3 0.053 4.014 3.960 0.001 0.000 0.298 175 G C 1.111 175.740 174.900 -0.452 0.000 1.211 175 G CA -0.330 44.362 45.100 -0.680 0.000 1.001 175 G HN 0.348 nan 8.290 nan 0.000 0.561 176 K N 0.519 120.793 120.400 -0.210 0.000 2.074 176 K HA -0.221 4.100 4.320 0.001 0.000 0.209 176 K C 1.803 178.353 176.600 -0.084 0.000 1.048 176 K CA 1.729 57.948 56.287 -0.113 0.000 0.926 176 K CB -0.191 32.297 32.500 -0.021 0.000 0.713 176 K HN 0.419 nan 8.250 nan 0.000 0.444 177 E N 0.923 121.086 120.200 -0.062 0.000 2.106 177 E HA -0.124 4.227 4.350 0.001 0.000 0.192 177 E C 1.415 177.991 176.600 -0.039 0.000 0.984 177 E CA 1.691 58.077 56.400 -0.023 0.000 0.806 177 E CB 0.005 29.707 29.700 0.003 0.000 0.750 177 E HN 0.393 nan 8.360 nan 0.000 0.458 178 T N 0.626 115.134 114.554 -0.078 0.000 2.894 178 T HA 0.054 4.404 4.350 0.001 0.000 0.258 178 T C 1.775 176.383 174.700 -0.153 0.000 1.043 178 T CA 0.934 62.974 62.100 -0.100 0.000 1.141 178 T CB 0.005 68.859 68.868 -0.022 0.000 0.873 178 T HN 0.122 nan 8.240 nan 0.000 0.449 179 L N 0.192 121.305 121.223 -0.182 0.000 2.253 179 L HA 0.193 4.534 4.340 0.001 0.000 0.205 179 L C 1.154 178.038 176.870 0.022 0.000 1.078 179 L CA 0.665 55.432 54.840 -0.122 0.000 0.805 179 L CB -0.169 41.680 42.059 -0.350 0.000 0.963 179 L HN 0.140 nan 8.230 nan 0.000 0.459 180 Q N 1.835 121.629 119.800 -0.010 0.000 2.963 180 Q HA 0.240 4.580 4.340 0.001 0.000 0.262 180 Q C -0.450 175.623 176.000 0.121 0.000 1.318 180 Q CA -0.136 55.724 55.803 0.095 0.000 1.089 180 Q CB 0.302 29.092 28.738 0.086 0.000 1.424 180 Q HN 0.306 nan 8.270 nan 0.000 0.560 181 R N -1.245 119.362 120.500 0.179 0.000 2.643 181 R HA 0.609 4.949 4.340 0.001 0.000 0.269 181 R C -1.492 174.981 176.300 0.289 0.000 1.037 181 R CA -0.573 55.633 56.100 0.177 0.000 0.894 181 R CB 1.679 32.038 30.300 0.098 0.000 1.238 181 R HN -0.017 nan 8.270 nan 0.000 0.459 182 T N 1.796 116.499 114.554 0.250 0.000 2.937 182 T HA 0.312 4.662 4.350 0.001 0.000 0.297 182 T C -1.607 173.260 174.700 0.277 0.000 0.991 182 T CA -0.778 61.503 62.100 0.303 0.000 0.990 182 T CB 1.358 70.354 68.868 0.214 0.000 0.991 182 T HN 0.490 nan 8.240 nan 0.000 0.440 183 D N 2.666 123.272 120.400 0.344 0.000 2.392 183 D HA 0.499 5.139 4.640 0.001 0.000 0.228 183 D C 0.144 176.550 176.300 0.177 0.000 1.074 183 D CA -0.314 53.828 54.000 0.236 0.000 0.838 183 D CB 1.599 42.536 40.800 0.229 0.000 1.067 183 D HN 0.680 nan 8.370 nan 0.000 0.511 184 A N 4.251 127.135 122.820 0.106 0.000 2.445 184 A HA 0.381 4.702 4.320 0.001 0.000 0.242 184 A C -2.051 175.504 177.584 -0.049 0.000 1.075 184 A CA -0.875 51.156 52.037 -0.009 0.000 0.777 184 A CB -0.115 18.912 19.000 0.045 0.000 1.013 184 A HN 0.324 nan 8.150 nan 0.000 0.493 185 P HA 0.172 nan 4.420 nan 0.000 0.271 185 P C -1.012 176.326 177.300 0.063 0.000 1.216 185 P CA -0.023 63.092 63.100 0.024 0.000 0.776 185 P CB 0.515 32.137 31.700 -0.131 0.000 0.881 186 K N 1.631 122.109 120.400 0.130 0.000 2.285 186 K HA 0.337 4.658 4.320 0.001 0.000 0.286 186 K C 0.591 177.280 176.600 0.147 0.000 1.072 186 K CA -0.329 56.025 56.287 0.112 0.000 0.913 186 K CB 0.370 32.934 32.500 0.105 0.000 1.067 186 K HN 0.469 nan 8.250 nan 0.000 0.479 187 T N 0.671 115.287 114.554 0.102 0.000 2.895 187 T HA 0.463 4.814 4.350 0.001 0.000 0.283 187 T C -0.362 174.424 174.700 0.143 0.000 1.014 187 T CA -0.852 61.299 62.100 0.086 0.000 1.037 187 T CB 1.077 69.941 68.868 -0.007 0.000 1.006 187 T HN 0.783 nan 8.240 nan 0.000 0.468 188 H N 0.629 119.742 119.070 0.072 0.000 2.948 188 H HA 0.540 5.097 4.556 0.001 0.000 0.315 188 H C -1.813 173.575 175.328 0.100 0.000 1.360 188 H CA -1.388 54.674 56.048 0.023 0.000 1.125 188 H CB 1.256 31.023 29.762 0.008 0.000 1.844 188 H HN 0.638 nan 8.280 nan 0.000 0.529 189 M N 1.702 121.370 119.600 0.113 0.000 2.535 189 M HA 0.392 4.873 4.480 0.001 0.000 0.314 189 M C -0.419 176.179 176.300 0.496 0.000 1.153 189 M CA -0.811 54.602 55.300 0.189 0.000 0.924 189 M CB 2.572 35.088 32.600 -0.139 0.000 1.710 189 M HN 0.802 nan 8.290 nan 0.000 0.451 190 T N -2.428 112.532 114.554 0.677 0.000 2.932 190 T HA 0.535 4.885 4.350 0.001 0.000 0.289 190 T C -1.003 174.047 174.700 0.584 0.000 1.039 190 T CA -0.681 61.796 62.100 0.629 0.000 1.024 190 T CB 1.955 71.163 68.868 0.568 0.000 1.090 190 T HN 0.746 nan 8.240 nan 0.000 0.496 191 H N 1.255 120.389 119.070 0.108 0.000 2.840 191 H HA 0.352 4.908 4.556 0.001 0.000 0.340 191 H C -1.429 173.567 175.328 -0.553 0.000 1.004 191 H CA -0.493 55.421 56.048 -0.223 0.000 1.288 191 H CB 1.119 30.610 29.762 -0.452 0.000 1.607 191 H HN 0.774 nan 8.280 nan 0.000 0.522 192 H N 2.752 121.659 119.070 -0.272 0.000 2.782 192 H HA 0.320 4.876 4.556 0.001 0.000 0.347 192 H C -0.424 174.724 175.328 -0.300 0.000 1.038 192 H CA -0.511 55.441 56.048 -0.160 0.000 1.255 192 H CB 1.917 31.631 29.762 -0.080 0.000 1.623 192 H HN 0.735 nan 8.280 nan 0.000 0.525 193 A N 2.354 125.111 122.820 -0.105 0.000 2.477 193 A HA 0.227 4.547 4.320 0.001 0.000 0.246 193 A C 1.388 178.903 177.584 -0.115 0.000 1.078 193 A CA -0.055 51.899 52.037 -0.139 0.000 0.770 193 A CB 0.102 19.065 19.000 -0.063 0.000 1.011 193 A HN 0.578 nan 8.150 nan 0.000 0.494 194 V N 0.467 120.281 119.914 -0.167 0.000 3.471 194 V HA 0.242 4.363 4.120 0.001 0.000 0.258 194 V C 0.728 176.725 176.094 -0.162 0.000 1.192 194 V CA 1.101 63.314 62.300 -0.145 0.000 1.116 194 V CB -1.646 30.087 31.823 -0.150 0.000 0.792 194 V HN 1.116 nan 8.190 nan 0.000 0.459 195 S N 0.576 116.143 115.700 -0.221 0.000 2.757 195 S HA 0.328 4.799 4.470 0.001 0.000 0.285 195 S C 0.074 174.559 174.600 -0.191 0.000 1.196 195 S CA 0.151 58.212 58.200 -0.231 0.000 0.856 195 S CB 1.184 64.128 63.200 -0.428 0.000 1.212 195 S HN 0.322 nan 8.310 nan 0.000 0.516 196 D N 0.101 120.444 120.400 -0.096 0.000 2.363 196 D HA -0.072 4.568 4.640 0.001 0.000 0.226 196 D C 1.077 177.391 176.300 0.024 0.000 1.020 196 D CA 1.144 55.138 54.000 -0.011 0.000 0.892 196 D CB -0.569 40.258 40.800 0.046 0.000 0.900 196 D HN 0.825 nan 8.370 nan 0.000 0.531 197 H N -1.887 117.163 119.070 -0.034 0.000 3.233 197 H HA 0.417 4.974 4.556 0.001 0.000 0.263 197 H C -0.385 174.909 175.328 -0.057 0.000 1.168 197 H CA -0.385 55.641 56.048 -0.038 0.000 1.159 197 H CB 0.547 30.291 29.762 -0.029 0.000 1.593 197 H HN 0.049 nan 8.280 nan 0.000 0.580 198 E N 0.893 120.863 120.200 -0.382 0.000 2.317 198 E HA 0.724 5.075 4.350 0.001 0.000 0.270 198 E C -1.265 175.172 176.600 -0.270 0.000 0.885 198 E CA -1.118 55.117 56.400 -0.274 0.000 0.760 198 E CB 2.941 32.465 29.700 -0.293 0.000 1.227 198 E HN 0.362 nan 8.360 nan 0.000 0.434 199 A N 1.337 123.974 122.820 -0.305 0.000 2.435 199 A HA 0.601 4.922 4.320 0.001 0.000 0.304 199 A C -0.621 176.703 177.584 -0.433 0.000 1.064 199 A CA -0.660 51.116 52.037 -0.435 0.000 0.727 199 A CB 1.681 20.256 19.000 -0.708 0.000 1.284 199 A HN 0.451 nan 8.150 nan 0.000 0.415 200 T N 2.850 117.176 114.554 -0.381 0.000 2.749 200 T HA 0.470 4.820 4.350 0.001 0.000 0.295 200 T C -0.182 174.334 174.700 -0.307 0.000 0.936 200 T CA 0.145 62.066 62.100 -0.298 0.000 1.060 200 T CB -0.158 68.605 68.868 -0.175 0.000 0.904 200 T HN 0.399 nan 8.240 nan 0.000 0.500 201 L N 4.304 125.341 121.223 -0.310 0.000 2.272 201 L HA 0.581 4.921 4.340 0.001 0.000 0.289 201 L C 0.457 177.412 176.870 0.141 0.000 1.032 201 L CA -0.732 54.069 54.840 -0.064 0.000 0.810 201 L CB 1.052 42.934 42.059 -0.294 0.000 1.205 201 L HN 0.442 nan 8.230 nan 0.000 0.422 202 R N 2.861 123.585 120.500 0.374 0.000 2.480 202 R HA 0.450 4.791 4.340 0.001 0.000 0.306 202 R C -1.361 175.201 176.300 0.437 0.000 0.958 202 R CA -0.458 55.828 56.100 0.310 0.000 0.861 202 R CB 1.873 32.113 30.300 -0.100 0.000 1.171 202 R HN 0.718 nan 8.270 nan 0.000 0.445 203 c N 6.380 125.212 118.600 0.386 0.000 2.273 203 c HA 0.554 5.124 4.570 0.001 0.000 0.328 203 c C -0.962 173.125 174.090 -0.006 0.000 1.275 203 c CA -0.582 55.802 56.329 0.092 0.000 1.704 203 c CB -0.619 41.715 42.510 -0.292 0.000 2.326 203 c HN 0.874 nan 8.230 nan 0.000 0.517 204 W N 4.128 125.336 121.300 -0.153 0.000 2.570 204 W HA 0.641 5.301 4.660 0.001 0.000 0.337 204 W C -0.038 176.437 176.519 -0.074 0.000 1.067 204 W CA -0.337 56.936 57.345 -0.121 0.000 1.229 204 W CB 1.561 30.738 29.460 -0.470 0.000 1.355 204 W HN 0.901 nan 8.180 nan 0.000 0.555 205 A N 3.877 126.916 122.820 0.366 0.000 2.359 205 A HA 0.894 5.215 4.320 0.001 0.000 0.303 205 A C -1.559 176.370 177.584 0.575 0.000 1.066 205 A CA -0.589 51.652 52.037 0.339 0.000 0.730 205 A CB 0.842 19.923 19.000 0.136 0.000 1.211 205 A HN 0.683 nan 8.150 nan 0.000 0.439 206 L N 1.478 122.980 121.223 0.466 0.000 2.350 206 L HA 0.567 4.907 4.340 0.001 0.000 0.260 206 L C 0.865 177.872 176.870 0.229 0.000 1.015 206 L CA -0.109 54.928 54.840 0.328 0.000 0.821 206 L CB 2.227 44.434 42.059 0.248 0.000 1.370 206 L HN 1.469 nan 8.230 nan 0.000 0.416 207 S N 0.652 116.381 115.700 0.048 0.000 3.614 207 S HA -0.236 4.234 4.470 0.001 0.000 0.360 207 S C -0.448 174.207 174.600 0.091 0.000 1.023 207 S CA 1.061 59.272 58.200 0.018 0.000 1.114 207 S CB -2.517 60.714 63.200 0.050 0.000 0.907 207 S HN 0.585 nan 8.310 nan 0.000 0.470 208 F N -1.397 118.624 119.950 0.119 0.000 2.483 208 F HA 0.892 5.419 4.527 0.001 0.000 0.329 208 F C -0.405 175.599 175.800 0.340 0.000 1.064 208 F CA -1.861 56.184 58.000 0.075 0.000 0.986 208 F CB 0.609 39.476 39.000 -0.222 0.000 1.218 208 F HN 0.227 nan 8.300 nan 0.000 0.484 209 Y N 2.826 123.416 120.300 0.485 0.000 2.442 209 Y HA 0.507 5.058 4.550 0.001 0.000 0.330 209 Y C -2.924 173.285 175.900 0.516 0.000 1.100 209 Y CA -2.387 56.017 58.100 0.508 0.000 1.034 209 Y CB 2.403 41.060 38.460 0.328 0.000 1.285 209 Y HN 0.526 nan 8.280 nan 0.000 0.440 210 P HA 0.233 nan 4.420 nan 0.000 0.279 210 P C -0.067 177.165 177.300 -0.112 0.000 1.282 210 P CA 0.310 62.947 63.100 -0.772 0.000 0.788 210 P CB 0.957 32.245 31.700 -0.687 0.000 1.139 211 A N -0.839 121.714 122.820 -0.446 0.000 2.019 211 A HA -0.132 4.188 4.320 0.001 0.000 0.219 211 A C 1.131 178.674 177.584 -0.068 0.000 1.164 211 A CA 1.161 52.917 52.037 -0.468 0.000 0.644 211 A CB -1.220 17.134 19.000 -1.077 0.000 0.805 211 A HN 0.594 nan 8.150 nan 0.000 0.449 212 E N -0.127 119.967 120.200 -0.177 0.000 2.493 212 E HA 0.378 4.728 4.350 0.001 0.000 0.255 212 E C -0.597 175.904 176.600 -0.164 0.000 0.999 212 E CA 0.484 56.777 56.400 -0.178 0.000 0.934 212 E CB -0.101 29.464 29.700 -0.226 0.000 0.940 212 E HN 0.409 nan 8.360 nan 0.000 0.473 213 I N 3.049 123.528 120.570 -0.152 0.000 2.882 213 I HA 0.305 4.475 4.170 0.001 0.000 0.298 213 I C -1.349 174.678 176.117 -0.151 0.000 1.462 213 I CA -0.311 60.872 61.300 -0.194 0.000 1.000 213 I CB 2.227 39.970 38.000 -0.429 0.000 1.340 213 I HN 0.444 nan 8.210 nan 0.000 0.462 214 T N 6.673 121.145 114.554 -0.137 0.000 2.824 214 T HA 0.627 4.978 4.350 0.001 0.000 0.282 214 T C -1.163 173.473 174.700 -0.107 0.000 0.993 214 T CA -0.387 61.651 62.100 -0.103 0.000 0.967 214 T CB 1.516 70.335 68.868 -0.080 0.000 0.960 214 T HN 0.233 nan 8.240 nan 0.000 0.441 215 L N 3.503 124.670 121.223 -0.093 0.000 2.372 215 L HA 0.694 5.034 4.340 0.001 0.000 0.274 215 L C 0.050 176.873 176.870 -0.078 0.000 0.988 215 L CA -0.126 54.650 54.840 -0.108 0.000 0.833 215 L CB 1.717 43.716 42.059 -0.099 0.000 1.236 215 L HN 0.842 nan 8.230 nan 0.000 0.410 216 T N 1.121 115.622 114.554 -0.088 0.000 2.900 216 T HA 0.577 4.927 4.350 0.001 0.000 0.295 216 T C -1.363 173.326 174.700 -0.017 0.000 1.044 216 T CA -0.453 61.639 62.100 -0.014 0.000 0.995 216 T CB 0.763 69.636 68.868 0.009 0.000 1.072 216 T HN 0.353 nan 8.240 nan 0.000 0.473 217 W N 2.169 123.552 121.300 0.138 0.000 2.469 217 W HA 0.587 5.247 4.660 0.001 0.000 0.320 217 W C 0.401 177.010 176.519 0.150 0.000 1.086 217 W CA -0.596 56.874 57.345 0.209 0.000 1.211 217 W CB 1.537 31.145 29.460 0.245 0.000 1.298 217 W HN 0.615 nan 8.180 nan 0.000 0.525 218 Q N 2.554 122.630 119.800 0.460 0.000 2.342 218 Q HA 0.456 4.797 4.340 0.001 0.000 0.267 218 Q C -0.591 175.481 176.000 0.121 0.000 1.038 218 Q CA -1.185 54.743 55.803 0.209 0.000 0.832 218 Q CB 2.575 31.360 28.738 0.078 0.000 1.323 218 Q HN 0.361 nan 8.270 nan 0.000 0.448 219 R N 2.322 122.761 120.500 -0.103 0.000 2.360 219 R HA 0.142 4.483 4.340 0.001 0.000 0.318 219 R C -1.031 175.160 176.300 -0.182 0.000 0.950 219 R CA -0.224 55.628 56.100 -0.413 0.000 0.837 219 R CB 0.598 30.510 30.300 -0.646 0.000 1.165 219 R HN 0.640 nan 8.270 nan 0.000 0.458 220 D N 3.830 124.158 120.400 -0.119 0.000 2.701 220 D HA -0.199 4.441 4.640 0.001 0.000 0.235 220 D C 0.830 177.119 176.300 -0.018 0.000 1.155 220 D CA 2.030 56.005 54.000 -0.041 0.000 0.649 220 D CB -0.969 39.804 40.800 -0.044 0.000 1.050 220 D HN 1.073 nan 8.370 nan 0.000 0.425 221 G N -0.496 108.304 108.800 0.000 0.000 2.199 221 G HA2 -0.329 3.632 3.960 0.001 0.000 0.254 221 G HA3 -0.329 3.632 3.960 0.001 0.000 0.254 221 G C 0.083 174.961 174.900 -0.036 0.000 0.982 221 G CA 0.605 45.698 45.100 -0.010 0.000 0.632 221 G HN 0.705 nan 8.290 nan 0.000 0.529 222 E N 0.856 121.036 120.200 -0.034 0.000 2.191 222 E HA 0.593 4.943 4.350 0.001 0.000 0.274 222 E C -1.265 175.328 176.600 -0.012 0.000 0.948 222 E CA -1.062 55.320 56.400 -0.029 0.000 0.802 222 E CB 1.462 31.149 29.700 -0.022 0.000 1.137 222 E HN 0.029 nan 8.360 nan 0.000 0.397 223 D N 2.073 122.468 120.400 -0.009 0.000 2.414 223 D HA 0.022 4.663 4.640 0.001 0.000 0.242 223 D C 0.026 176.363 176.300 0.062 0.000 1.129 223 D CA 0.156 54.170 54.000 0.023 0.000 0.885 223 D CB 0.840 41.643 40.800 0.004 0.000 1.198 223 D HN 0.338 nan 8.370 nan 0.000 0.437 224 Q N 1.184 121.061 119.800 0.127 0.000 2.241 224 Q HA 0.066 4.406 4.340 0.001 0.000 0.296 224 Q C 1.192 177.274 176.000 0.137 0.000 0.889 224 Q CA -0.059 55.831 55.803 0.145 0.000 1.089 224 Q CB 0.165 29.041 28.738 0.230 0.000 1.195 224 Q HN 0.600 nan 8.270 nan 0.000 0.451 225 T N -2.044 112.570 114.554 0.100 0.000 2.624 225 T HA -0.302 4.048 4.350 0.001 0.000 0.268 225 T C 1.757 176.497 174.700 0.067 0.000 1.041 225 T CA 1.494 63.643 62.100 0.080 0.000 1.159 225 T CB -0.002 68.894 68.868 0.047 0.000 0.863 225 T HN 0.243 nan 8.240 nan 0.000 0.434 226 Q N 0.878 120.710 119.800 0.053 0.000 2.226 226 Q HA -0.078 4.262 4.340 0.001 0.000 0.204 226 Q C 1.476 177.504 176.000 0.046 0.000 0.975 226 Q CA 1.446 57.273 55.803 0.041 0.000 0.866 226 Q CB 0.007 28.765 28.738 0.032 0.000 0.915 226 Q HN 0.618 nan 8.270 nan 0.000 0.440 227 D N -0.513 119.923 120.400 0.061 0.000 2.368 227 D HA 0.053 4.693 4.640 0.001 0.000 0.218 227 D C -0.421 175.912 176.300 0.055 0.000 1.112 227 D CA 0.286 54.317 54.000 0.052 0.000 0.834 227 D CB 0.663 41.495 40.800 0.053 0.000 0.953 227 D HN 0.039 nan 8.370 nan 0.000 0.505 228 T N 0.817 115.426 114.554 0.091 0.000 2.794 228 T HA 0.167 4.517 4.350 0.001 0.000 0.280 228 T C -0.058 174.710 174.700 0.114 0.000 0.987 228 T CA -0.518 61.664 62.100 0.137 0.000 0.993 228 T CB 2.511 71.522 68.868 0.238 0.000 0.939 228 T HN -0.049 nan 8.240 nan 0.000 0.449 229 E N 3.043 123.327 120.200 0.140 0.000 2.130 229 E HA 0.369 4.719 4.350 0.001 0.000 0.284 229 E C -1.260 175.382 176.600 0.071 0.000 1.018 229 E CA -0.690 55.778 56.400 0.112 0.000 0.817 229 E CB 0.503 30.316 29.700 0.188 0.000 1.078 229 E HN 0.285 nan 8.360 nan 0.000 0.396 230 L N 6.966 128.149 121.223 -0.066 0.000 2.316 230 L HA 0.281 4.622 4.340 0.001 0.000 0.280 230 L C -0.702 175.968 176.870 -0.333 0.000 1.006 230 L CA -0.819 53.930 54.840 -0.152 0.000 0.836 230 L CB 1.344 43.365 42.059 -0.063 0.000 1.221 230 L HN 0.396 nan 8.230 nan 0.000 0.418 231 V N 1.657 121.177 119.914 -0.656 0.000 2.953 231 V HA 0.508 4.628 4.120 0.001 0.000 0.304 231 V C 0.377 176.260 176.094 -0.352 0.000 1.073 231 V CA -0.805 61.123 62.300 -0.619 0.000 1.064 231 V CB 1.024 32.255 31.823 -0.985 0.000 1.047 231 V HN 0.850 nan 8.190 nan 0.000 0.478 232 E N 1.903 121.958 120.200 -0.243 0.000 2.414 232 E HA 0.145 4.495 4.350 0.001 0.000 0.263 232 E C 0.152 176.690 176.600 -0.104 0.000 1.000 232 E CA 0.294 56.607 56.400 -0.144 0.000 0.914 232 E CB 0.232 29.868 29.700 -0.107 0.000 0.948 232 E HN 0.931 nan 8.360 nan 0.000 0.444 233 T N 5.988 120.518 114.554 -0.041 0.000 2.908 233 T HA 0.075 4.425 4.350 0.001 0.000 0.301 233 T C 0.043 174.800 174.700 0.094 0.000 1.019 233 T CA 0.279 62.415 62.100 0.060 0.000 1.152 233 T CB -0.058 68.852 68.868 0.069 0.000 0.966 233 T HN 0.462 nan 8.240 nan 0.000 0.540 234 R N 3.364 123.961 120.500 0.161 0.000 2.750 234 R HA 0.591 4.932 4.340 0.001 0.000 0.281 234 R C -3.271 173.161 176.300 0.219 0.000 0.972 234 R CA -2.491 53.705 56.100 0.160 0.000 0.912 234 R CB 1.562 31.910 30.300 0.080 0.000 1.187 234 R HN 0.264 nan 8.270 nan 0.000 0.464 235 P HA 0.119 nan 4.420 nan 0.000 0.280 235 P C -0.131 177.085 177.300 -0.140 0.000 1.244 235 P CA -0.256 62.756 63.100 -0.147 0.000 0.784 235 P CB 1.771 33.392 31.700 -0.132 0.000 0.913 236 A N 2.929 125.611 122.820 -0.229 0.000 2.067 236 A HA 0.309 4.629 4.320 0.001 0.000 0.217 236 A C 1.636 179.152 177.584 -0.114 0.000 1.156 236 A CA 1.412 53.374 52.037 -0.124 0.000 0.683 236 A CB -1.176 17.749 19.000 -0.126 0.000 0.808 236 A HN 0.689 nan 8.150 nan 0.000 0.455 237 G N -0.072 108.628 108.800 -0.167 0.000 2.201 237 G HA2 -0.229 3.732 3.960 0.001 0.000 0.212 237 G HA3 -0.229 3.732 3.960 0.001 0.000 0.212 237 G C 0.240 175.068 174.900 -0.119 0.000 0.994 237 G CA 0.686 45.713 45.100 -0.122 0.000 0.644 237 G HN 0.794 nan 8.290 nan 0.000 0.508 238 D N -0.085 120.233 120.400 -0.137 0.000 2.463 238 D HA 0.448 5.088 4.640 0.001 0.000 0.224 238 D C 1.625 177.846 176.300 -0.131 0.000 1.174 238 D CA 0.251 54.185 54.000 -0.109 0.000 0.829 238 D CB -0.283 40.467 40.800 -0.083 0.000 0.993 238 D HN 1.531 nan 8.370 nan 0.000 0.497 239 G N 0.031 108.717 108.800 -0.191 0.000 2.159 239 G HA2 -0.262 3.699 3.960 0.001 0.000 0.256 239 G HA3 -0.262 3.699 3.960 0.001 0.000 0.256 239 G C 0.467 175.229 174.900 -0.229 0.000 0.977 239 G CA 0.645 45.623 45.100 -0.203 0.000 0.652 239 G HN 0.844 nan 8.290 nan 0.000 0.531 240 T N -2.209 112.167 114.554 -0.296 0.000 2.905 240 T HA 0.847 5.197 4.350 0.001 0.000 0.283 240 T C -0.278 174.054 174.700 -0.613 0.000 1.031 240 T CA -0.928 61.036 62.100 -0.227 0.000 1.002 240 T CB 2.375 71.186 68.868 -0.095 0.000 1.200 240 T HN 0.438 nan 8.240 nan 0.000 0.560 241 F N -0.325 119.380 119.950 -0.408 0.000 2.631 241 F HA 0.668 5.196 4.527 0.001 0.000 0.328 241 F C 0.214 175.395 175.800 -1.033 0.000 1.067 241 F CA -0.962 56.655 58.000 -0.638 0.000 0.969 241 F CB 2.405 41.056 39.000 -0.581 0.000 1.332 241 F HN 0.594 nan 8.300 nan 0.000 0.490 242 Q N 0.827 120.454 119.800 -0.290 0.000 2.456 242 Q HA 0.640 4.981 4.340 0.001 0.000 0.284 242 Q C -1.549 174.640 176.000 0.316 0.000 1.061 242 Q CA -1.343 54.503 55.803 0.073 0.000 0.799 242 Q CB 3.888 32.759 28.738 0.223 0.000 1.445 242 Q HN 0.506 nan 8.270 nan 0.000 0.411 243 K N 1.194 121.851 120.400 0.428 0.000 2.610 243 K HA 0.438 4.759 4.320 0.001 0.000 0.278 243 K C -2.018 174.648 176.600 0.109 0.000 0.964 243 K CA -0.574 55.828 56.287 0.191 0.000 0.859 243 K CB 1.967 34.597 32.500 0.216 0.000 1.434 243 K HN 0.773 nan 8.250 nan 0.000 0.410 244 W N 0.959 122.133 121.300 -0.209 0.000 3.031 244 W HA 0.828 5.489 4.660 0.001 0.000 0.337 244 W C -1.890 174.503 176.519 -0.211 0.000 1.187 244 W CA -1.080 56.015 57.345 -0.417 0.000 1.166 244 W CB 1.427 30.207 29.460 -1.134 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.551 245 A N 1.356 124.382 122.820 0.344 0.000 2.393 245 A HA 0.893 5.214 4.320 0.001 0.000 0.306 245 A C -1.397 176.623 177.584 0.727 0.000 1.050 245 A CA -0.519 51.777 52.037 0.431 0.000 0.724 245 A CB 1.402 20.560 19.000 0.264 0.000 1.248 245 A HN 1.317 nan 8.150 nan 0.000 0.424 246 A N 0.913 124.105 122.820 0.621 0.000 2.454 246 A HA 0.888 5.209 4.320 0.001 0.000 0.302 246 A C -0.545 177.038 177.584 -0.001 0.000 1.079 246 A CA -0.177 52.052 52.037 0.320 0.000 0.731 246 A CB 1.534 20.622 19.000 0.147 0.000 1.299 246 A HN 2.220 nan 8.150 nan 0.000 0.413 247 V N -1.177 118.516 119.914 -0.368 0.000 2.925 247 V HA 0.823 4.944 4.120 0.001 0.000 0.311 247 V C -0.782 175.058 176.094 -0.423 0.000 1.104 247 V CA -0.834 61.204 62.300 -0.436 0.000 0.954 247 V CB 1.359 32.767 31.823 -0.691 0.000 1.022 247 V HN 0.724 nan 8.190 nan 0.000 0.427 248 V N 4.080 123.812 119.914 -0.303 0.000 2.347 248 V HA 0.691 4.811 4.120 0.001 0.000 0.280 248 V C 0.136 176.046 176.094 -0.307 0.000 1.021 248 V CA -0.176 61.953 62.300 -0.286 0.000 0.847 248 V CB 1.349 33.067 31.823 -0.174 0.000 0.990 248 V HN 1.126 nan 8.190 nan 0.000 0.444 249 V N 3.823 123.505 119.914 -0.387 0.000 2.769 249 V HA 0.765 4.886 4.120 0.001 0.000 0.312 249 V C -2.865 173.101 176.094 -0.213 0.000 1.061 249 V CA -2.983 59.080 62.300 -0.397 0.000 0.931 249 V CB 2.114 33.445 31.823 -0.819 0.000 1.010 249 V HN 0.639 nan 8.190 nan 0.000 0.433 250 P HA 0.237 nan 4.420 nan 0.000 0.271 250 P C -0.124 177.150 177.300 -0.044 0.000 1.220 250 P CA 0.332 63.416 63.100 -0.027 0.000 0.768 250 P CB 0.549 32.268 31.700 0.033 0.000 0.848 251 S N 2.659 118.334 115.700 -0.041 0.000 2.575 251 S HA 0.278 4.749 4.470 0.001 0.000 0.295 251 S C 1.563 176.160 174.600 -0.005 0.000 1.267 251 S CA 1.205 59.386 58.200 -0.032 0.000 1.074 251 S CB -0.623 62.567 63.200 -0.018 0.000 0.829 251 S HN 0.898 nan 8.310 nan 0.000 0.497 252 G N 2.986 111.779 108.800 -0.011 0.000 2.278 252 G HA2 -0.200 3.761 3.960 0.001 0.000 0.210 252 G HA3 -0.200 3.761 3.960 0.001 0.000 0.210 252 G C 0.474 175.392 174.900 0.030 0.000 1.000 252 G CA -0.037 45.066 45.100 0.005 0.000 0.635 252 G HN 0.610 nan 8.290 nan 0.000 0.495 253 Q N 0.092 119.920 119.800 0.047 0.000 2.280 253 Q HA 0.261 4.601 4.340 0.001 0.000 0.201 253 Q C 1.813 177.936 176.000 0.205 0.000 0.890 253 Q CA 0.333 56.214 55.803 0.130 0.000 0.947 253 Q CB 0.243 29.095 28.738 0.190 0.000 1.081 253 Q HN 0.621 nan 8.270 nan 0.000 0.502 254 E N 0.885 121.123 120.200 0.063 0.000 2.114 254 E HA -0.260 4.091 4.350 0.001 0.000 0.199 254 E C 1.501 178.276 176.600 0.290 0.000 1.008 254 E CA 1.457 57.861 56.400 0.007 0.000 0.810 254 E CB 0.035 29.546 29.700 -0.316 0.000 0.739 254 E HN 0.261 nan 8.360 nan 0.000 0.456 255 Q N -0.079 119.867 119.800 0.242 0.000 2.437 255 Q HA 0.006 4.346 4.340 0.001 0.000 0.210 255 Q C 1.623 177.779 176.000 0.260 0.000 0.972 255 Q CA 0.744 56.716 55.803 0.282 0.000 0.903 255 Q CB 0.025 28.872 28.738 0.182 0.000 0.967 255 Q HN 0.223 nan 8.270 nan 0.000 0.486 256 R N -0.932 119.713 120.500 0.241 0.000 2.189 256 R HA -0.013 4.328 4.340 0.001 0.000 0.218 256 R C -0.110 176.235 176.300 0.074 0.000 1.074 256 R CA 0.549 56.711 56.100 0.103 0.000 0.991 256 R CB 0.097 30.384 30.300 -0.022 0.000 0.883 256 R HN 0.243 nan 8.270 nan 0.000 0.457 257 Y N 0.931 121.412 120.300 0.301 0.000 2.328 257 Y HA 0.172 4.722 4.550 0.001 0.000 0.337 257 Y C 0.466 176.724 175.900 0.598 0.000 1.008 257 Y CA -0.518 57.848 58.100 0.443 0.000 1.129 257 Y CB 1.730 40.401 38.460 0.352 0.000 1.185 257 Y HN -0.091 nan 8.280 nan 0.000 0.476 258 T N -0.069 114.872 114.554 0.645 0.000 2.876 258 T HA 0.466 4.817 4.350 0.001 0.000 0.289 258 T C -0.859 173.927 174.700 0.143 0.000 1.014 258 T CA -0.884 61.411 62.100 0.324 0.000 0.986 258 T CB 1.126 70.085 68.868 0.151 0.000 1.021 258 T HN 0.744 nan 8.240 nan 0.000 0.458 259 c N 3.954 122.297 118.600 -0.427 0.000 2.358 259 c HA 0.619 5.189 4.570 0.001 0.000 0.342 259 c C -0.425 173.355 174.090 -0.517 0.000 1.234 259 c CA -0.349 55.530 56.329 -0.750 0.000 1.969 259 c CB -0.526 41.288 42.510 -1.159 0.000 2.346 259 c HN 1.015 nan 8.230 nan 0.000 0.525 260 H N 4.271 123.152 119.070 -0.313 0.000 2.646 260 H HA 0.485 5.042 4.556 0.001 0.000 0.328 260 H C -0.937 174.285 175.328 -0.177 0.000 0.998 260 H CA -0.347 55.591 56.048 -0.183 0.000 1.225 260 H CB 1.763 31.457 29.762 -0.113 0.000 1.457 260 H HN 0.526 nan 8.280 nan 0.000 0.505 261 V N 4.028 123.890 119.914 -0.087 0.000 2.448 261 V HA 0.245 4.365 4.120 0.001 0.000 0.295 261 V C -0.193 175.861 176.094 -0.066 0.000 1.025 261 V CA -0.745 61.494 62.300 -0.102 0.000 0.859 261 V CB 1.994 33.738 31.823 -0.133 0.000 0.988 261 V HN 0.730 nan 8.190 nan 0.000 0.431 262 Q N 3.737 123.496 119.800 -0.068 0.000 2.330 262 Q HA 0.603 4.943 4.340 0.001 0.000 0.269 262 Q C -1.108 174.871 176.000 -0.034 0.000 1.022 262 Q CA -0.532 55.243 55.803 -0.047 0.000 0.796 262 Q CB 2.412 31.118 28.738 -0.054 0.000 1.271 262 Q HN 0.844 nan 8.270 nan 0.000 0.450 263 H N 1.079 120.069 119.070 -0.134 0.000 3.064 263 H HA 0.041 4.598 4.556 0.001 0.000 0.352 263 H C -0.131 175.145 175.328 -0.087 0.000 1.260 263 H CA -0.199 55.760 56.048 -0.149 0.000 1.160 263 H CB 1.738 31.379 29.762 -0.201 0.000 1.879 263 H HN 0.886 nan 8.280 nan 0.000 0.544 264 E N 1.651 121.599 120.200 -0.420 0.000 2.204 264 E HA -0.049 4.302 4.350 0.001 0.000 0.194 264 E C 1.512 178.120 176.600 0.014 0.000 0.989 264 E CA 1.078 57.362 56.400 -0.193 0.000 0.824 264 E CB -0.130 29.417 29.700 -0.255 0.000 0.756 264 E HN 0.654 nan 8.360 nan 0.000 0.477 265 G N 1.385 110.348 108.800 0.272 0.000 2.471 265 G HA2 -0.075 3.885 3.960 0.001 0.000 0.219 265 G HA3 -0.075 3.885 3.960 0.001 0.000 0.219 265 G C 0.666 175.661 174.900 0.159 0.000 1.125 265 G CA 0.128 45.402 45.100 0.290 0.000 0.775 265 G HN 0.120 nan 8.290 nan 0.000 0.548 266 L N 1.584 122.888 121.223 0.135 0.000 2.281 266 L HA 0.238 4.579 4.340 0.001 0.000 0.285 266 L C -0.845 176.045 176.870 0.034 0.000 1.074 266 L CA -1.766 53.109 54.840 0.060 0.000 0.817 266 L CB 1.724 43.804 42.059 0.036 0.000 1.168 266 L HN -0.039 nan 8.230 nan 0.000 0.434 267 P HA -0.139 nan 4.420 nan 0.000 0.218 267 P C -0.368 176.935 177.300 0.006 0.000 1.148 267 P CA 1.400 64.509 63.100 0.015 0.000 0.822 267 P CB 0.115 31.824 31.700 0.014 0.000 0.784 268 K N -1.384 119.018 120.400 0.004 0.000 2.508 268 K HA 0.573 4.894 4.320 0.001 0.000 0.260 268 K C -3.288 173.309 176.600 -0.005 0.000 0.949 268 K CA -2.617 53.669 56.287 -0.002 0.000 0.834 268 K CB 0.864 33.363 32.500 -0.002 0.000 1.365 268 K HN -0.302 nan 8.250 nan 0.000 0.437 269 P HA 0.107 nan 4.420 nan 0.000 0.268 269 P C -0.655 176.632 177.300 -0.023 0.000 1.205 269 P CA -0.153 62.941 63.100 -0.009 0.000 0.771 269 P CB 0.435 32.140 31.700 0.008 0.000 0.858 270 L N 2.349 123.543 121.223 -0.049 0.000 2.334 270 L HA 0.362 4.702 4.340 0.001 0.000 0.277 270 L C 0.555 177.329 176.870 -0.161 0.000 1.075 270 L CA -0.102 54.685 54.840 -0.087 0.000 0.804 270 L CB 1.015 43.018 42.059 -0.093 0.000 1.174 270 L HN 0.294 nan 8.230 nan 0.000 0.438 271 T N 3.957 118.387 114.554 -0.207 0.000 2.779 271 T HA 0.595 4.945 4.350 0.001 0.000 0.280 271 T C -0.399 174.116 174.700 -0.308 0.000 0.987 271 T CA -0.428 61.438 62.100 -0.391 0.000 0.966 271 T CB 1.221 69.874 68.868 -0.358 0.000 0.933 271 T HN 0.146 nan 8.240 nan 0.000 0.442 272 L N 3.741 124.743 121.223 -0.369 0.000 2.325 272 L HA 0.658 4.998 4.340 0.001 0.000 0.278 272 L C 0.442 177.126 176.870 -0.311 0.000 1.023 272 L CA -0.489 54.164 54.840 -0.311 0.000 0.811 272 L CB 1.400 43.259 42.059 -0.333 0.000 1.249 272 L HN 0.419 nan 8.230 nan 0.000 0.431 273 R N 1.234 121.569 120.500 -0.275 0.000 2.795 273 R HA 0.285 4.625 4.340 0.001 0.000 0.275 273 R C -0.925 175.247 176.300 -0.212 0.000 0.981 273 R CA -0.606 55.399 56.100 -0.159 0.000 0.917 273 R CB 1.459 31.732 30.300 -0.045 0.000 1.202 273 R HN 0.587 nan 8.270 nan 0.000 0.469 274 W N 1.730 123.106 121.300 0.126 0.000 3.364 274 W HA 0.113 4.774 4.660 0.001 0.000 0.397 274 W C 0.225 176.782 176.519 0.063 0.000 1.107 274 W CA -0.038 57.370 57.345 0.106 0.000 1.892 274 W CB 0.424 29.969 29.460 0.141 0.000 1.027 274 W HN 0.520 nan 8.180 nan 0.000 0.761 275 E N 0.000 120.315 120.200 0.191 0.000 2.725 275 E HA 0.000 4.350 4.350 0.001 0.000 0.291 275 E CA 0.000 56.477 56.400 0.128 0.000 0.976 275 E CB 0.000 29.771 29.700 0.118 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440