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 3hae_1_J 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 TLRWEP 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 -0.000 0.000 0.244 1 G C 0.000 174.792 174.900 -0.180 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 2 S N -0.672 114.923 115.700 -0.175 0.000 2.580 2 S HA 0.527 4.997 4.470 -0.000 0.000 0.266 2 S C -0.295 174.056 174.600 -0.415 0.000 1.354 2 S CA 0.228 58.331 58.200 -0.162 0.000 1.008 2 S CB 0.511 63.666 63.200 -0.075 0.000 0.898 2 S HN 0.659 nan 8.310 nan 0.000 0.555 3 H N -0.844 118.224 119.070 -0.003 0.000 2.985 3 H HA 0.668 5.224 4.556 -0.000 0.000 0.360 3 H C -0.587 174.734 175.328 -0.012 0.000 1.221 3 H CA -0.616 55.410 56.048 -0.038 0.000 1.121 3 H CB 1.879 31.546 29.762 -0.159 0.000 1.854 3 H HN 0.723 nan 8.280 nan 0.000 0.551 4 S N 1.185 116.983 115.700 0.163 0.000 2.579 4 S HA 0.631 5.101 4.470 -0.000 0.000 0.272 4 S C -1.192 173.511 174.600 0.172 0.000 1.141 4 S CA -0.998 57.293 58.200 0.152 0.000 0.843 4 S CB 2.008 65.293 63.200 0.142 0.000 1.122 4 S HN 0.692 nan 8.310 nan 0.000 0.468 5 M N 2.373 122.092 119.600 0.199 0.000 2.271 5 M HA 0.627 5.106 4.480 -0.000 0.000 0.285 5 M C -1.809 174.608 176.300 0.196 0.000 1.059 5 M CA -0.380 55.050 55.300 0.216 0.000 0.940 5 M CB 1.692 34.440 32.600 0.248 0.000 1.636 5 M HN 0.938 nan 8.290 nan 0.000 0.460 6 R N 3.417 123.984 120.500 0.111 0.000 2.604 6 R HA 0.499 4.839 4.340 -0.000 0.000 0.281 6 R C -2.234 173.911 176.300 -0.258 0.000 1.020 6 R CA -0.793 55.278 56.100 -0.049 0.000 0.899 6 R CB 1.273 31.489 30.300 -0.139 0.000 1.205 6 R HN 0.661 nan 8.270 nan 0.000 0.450 7 Y N 1.520 121.616 120.300 -0.340 0.000 2.377 7 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 7 Y C -0.535 174.813 175.900 -0.920 0.000 1.011 7 Y CA -0.756 57.029 58.100 -0.524 0.000 1.093 7 Y CB 1.686 39.821 38.460 -0.541 0.000 1.201 7 Y HN 0.423 nan 8.280 nan 0.000 0.455 8 F N 3.206 122.840 119.950 -0.527 0.000 2.507 8 F HA 0.610 5.137 4.527 -0.000 0.000 0.325 8 F C -1.094 174.226 175.800 -0.799 0.000 1.116 8 F CA -1.305 56.419 58.000 -0.461 0.000 0.930 8 F CB 1.029 39.924 39.000 -0.175 0.000 1.146 8 F HN 0.186 nan 8.300 nan 0.000 0.447 9 F N 0.318 120.291 119.950 0.039 0.000 2.551 9 F HA 0.714 5.241 4.527 -0.000 0.000 0.316 9 F C -0.112 175.628 175.800 -0.100 0.000 1.089 9 F CA -0.896 57.011 58.000 -0.155 0.000 0.915 9 F CB 2.449 41.366 39.000 -0.138 0.000 1.186 9 F HN 0.229 nan 8.300 nan 0.000 0.456 10 T N 1.239 115.755 114.554 -0.062 0.000 2.937 10 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 10 T C -0.885 173.858 174.700 0.072 0.000 0.991 10 T CA -0.727 61.392 62.100 0.033 0.000 0.990 10 T CB 1.590 70.453 68.868 -0.009 0.000 0.991 10 T HN 0.478 nan 8.240 nan 0.000 0.440 11 S N 2.162 118.007 115.700 0.242 0.000 2.478 11 S HA 0.714 5.184 4.470 -0.000 0.000 0.312 11 S C -0.530 174.194 174.600 0.206 0.000 1.094 11 S CA -0.589 57.796 58.200 0.309 0.000 1.081 11 S CB 0.966 64.448 63.200 0.470 0.000 1.007 11 S HN 0.514 nan 8.310 nan 0.000 0.475 12 V N 3.854 123.866 119.914 0.163 0.000 2.483 12 V HA 0.468 4.588 4.120 -0.000 0.000 0.297 12 V C 0.140 176.302 176.094 0.114 0.000 1.027 12 V CA -0.927 61.438 62.300 0.109 0.000 0.855 12 V CB 1.797 33.655 31.823 0.060 0.000 0.995 12 V HN 0.945 nan 8.190 nan 0.000 0.424 13 S N 4.977 120.747 115.700 0.116 0.000 2.592 13 S HA 0.639 5.109 4.470 -0.000 0.000 0.271 13 S C -0.079 174.564 174.600 0.072 0.000 1.326 13 S CA -0.758 57.509 58.200 0.112 0.000 1.024 13 S CB 0.855 64.141 63.200 0.144 0.000 0.921 13 S HN 0.736 nan 8.310 nan 0.000 0.527 14 R N 1.218 121.757 120.500 0.065 0.000 2.718 14 R HA 0.326 4.666 4.340 -0.000 0.000 0.266 14 R C -2.938 173.387 176.300 0.041 0.000 1.776 14 R CA -1.488 54.637 56.100 0.042 0.000 1.567 14 R CB 0.986 31.308 30.300 0.036 0.000 1.336 14 R HN 0.544 nan 8.270 nan 0.000 0.619 15 P HA -0.036 nan 4.420 nan 0.000 0.264 15 P C 0.786 178.103 177.300 0.028 0.000 1.193 15 P CA 1.192 64.317 63.100 0.042 0.000 0.763 15 P CB 1.306 33.035 31.700 0.048 0.000 0.810 16 G N 2.752 111.567 108.800 0.025 0.000 2.490 16 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.214 16 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.214 16 G C 0.490 175.400 174.900 0.017 0.000 1.151 16 G CA 0.125 45.236 45.100 0.019 0.000 0.684 16 G HN 0.764 nan 8.290 nan 0.000 0.518 17 R N 1.159 121.670 120.500 0.019 0.000 2.571 17 R HA 0.547 4.887 4.340 -0.000 0.000 0.259 17 R C 1.882 178.197 176.300 0.024 0.000 1.226 17 R CA 0.501 56.612 56.100 0.018 0.000 1.157 17 R CB -0.109 30.201 30.300 0.017 0.000 1.220 17 R HN 0.570 nan 8.270 nan 0.000 0.605 18 G N 0.627 109.441 108.800 0.024 0.000 1.956 18 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.522 18 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.522 18 G C -0.598 174.325 174.900 0.039 0.000 1.379 18 G CA 0.338 45.456 45.100 0.029 0.000 1.070 18 G HN 0.602 nan 8.290 nan 0.000 0.470 19 E N 0.952 121.180 120.200 0.047 0.000 2.280 19 E HA 0.423 4.773 4.350 -0.000 0.000 0.264 19 E C -2.181 174.467 176.600 0.080 0.000 1.064 19 E CA -1.666 54.770 56.400 0.061 0.000 0.900 19 E CB 0.332 30.067 29.700 0.059 0.000 1.123 19 E HN 0.171 nan 8.360 nan 0.000 0.418 20 P HA -0.055 nan 4.420 nan 0.000 0.264 20 P C -0.456 176.936 177.300 0.155 0.000 1.179 20 P CA -0.001 63.179 63.100 0.133 0.000 0.763 20 P CB 0.425 32.229 31.700 0.174 0.000 0.806 21 R N 2.667 123.249 120.500 0.137 0.000 2.458 21 R HA 0.189 4.529 4.340 -0.000 0.000 0.303 21 R C -1.084 175.357 176.300 0.235 0.000 1.013 21 R CA 0.279 56.463 56.100 0.140 0.000 1.026 21 R CB -0.994 29.354 30.300 0.080 0.000 0.948 21 R HN 0.335 nan 8.270 nan 0.000 0.417 22 F N 6.359 126.370 119.950 0.102 0.000 2.426 22 F HA 0.518 5.045 4.527 -0.000 0.000 0.348 22 F C -0.843 175.052 175.800 0.158 0.000 1.124 22 F CA -1.005 57.086 58.000 0.151 0.000 1.008 22 F CB 0.804 39.932 39.000 0.213 0.000 1.139 22 F HN 0.405 nan 8.300 nan 0.000 0.452 23 I N 5.696 126.053 120.570 -0.354 0.000 2.436 23 I HA 0.703 4.873 4.170 -0.000 0.000 0.289 23 I C -0.751 175.080 176.117 -0.476 0.000 1.010 23 I CA -0.828 60.299 61.300 -0.288 0.000 1.098 23 I CB 1.770 39.678 38.000 -0.153 0.000 1.266 23 I HN 0.723 nan 8.210 nan 0.000 0.434 24 A N 5.957 128.594 122.820 -0.305 0.000 2.475 24 A HA 0.900 5.220 4.320 -0.000 0.000 0.301 24 A C -1.072 176.379 177.584 -0.223 0.000 1.059 24 A CA -0.594 51.234 52.037 -0.350 0.000 0.710 24 A CB 2.162 21.022 19.000 -0.233 0.000 1.288 24 A HN 0.665 nan 8.150 nan 0.000 0.408 25 V N -0.769 118.975 119.914 -0.284 0.000 3.012 25 V HA 0.982 5.102 4.120 -0.000 0.000 0.307 25 V C -0.187 175.787 176.094 -0.200 0.000 1.166 25 V CA 0.099 62.261 62.300 -0.230 0.000 0.974 25 V CB 1.621 33.318 31.823 -0.209 0.000 1.040 25 V HN 1.773 nan 8.190 nan 0.000 0.428 26 G N 2.363 110.904 108.800 -0.431 0.000 2.461 26 G HA2 0.702 4.661 3.960 -0.000 0.000 0.323 26 G HA3 0.702 4.661 3.960 -0.000 0.000 0.323 26 G C -1.855 172.719 174.900 -0.542 0.000 1.229 26 G CA -0.656 44.067 45.100 -0.628 0.000 0.941 26 G HN 0.752 nan 8.290 nan 0.000 0.477 27 Y N 0.335 120.650 120.300 0.024 0.000 2.487 27 Y HA 0.580 5.130 4.550 -0.000 0.000 0.337 27 Y C 0.110 176.223 175.900 0.356 0.000 1.076 27 Y CA -0.758 57.508 58.100 0.278 0.000 1.115 27 Y CB 2.796 41.416 38.460 0.267 0.000 1.235 27 Y HN 0.336 nan 8.280 nan 0.000 0.468 28 V N 3.508 123.731 119.914 0.515 0.000 2.487 28 V HA 0.263 4.383 4.120 -0.000 0.000 0.298 28 V C -0.328 175.973 176.094 0.344 0.000 1.028 28 V CA -0.889 61.599 62.300 0.314 0.000 0.860 28 V CB 1.107 33.007 31.823 0.127 0.000 0.991 28 V HN 0.972 nan 8.190 nan 0.000 0.427 29 D N 3.224 123.784 120.400 0.268 0.000 3.750 29 D HA -0.256 4.384 4.640 -0.000 0.000 0.149 29 D C 0.535 176.990 176.300 0.258 0.000 0.867 29 D CA 1.921 56.052 54.000 0.219 0.000 1.010 29 D CB -0.278 40.663 40.800 0.236 0.000 0.462 29 D HN 0.729 nan 8.370 nan 0.000 0.436 30 D N 0.698 121.268 120.400 0.284 0.000 2.427 30 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 30 D C -0.283 176.391 176.300 0.624 0.000 1.157 30 D CA 0.336 54.536 54.000 0.334 0.000 0.828 30 D CB 0.241 41.133 40.800 0.152 0.000 0.974 30 D HN 0.085 nan 8.370 nan 0.000 0.498 31 T N 0.828 115.768 114.554 0.644 0.000 2.786 31 T HA 0.183 4.533 4.350 -0.000 0.000 0.283 31 T C -0.031 174.903 174.700 0.390 0.000 0.992 31 T CA -0.636 61.776 62.100 0.520 0.000 0.954 31 T CB 2.653 71.791 68.868 0.450 0.000 0.934 31 T HN -0.032 nan 8.240 nan 0.000 0.440 32 Q N 2.724 122.551 119.800 0.044 0.000 2.314 32 Q HA 0.307 4.647 4.340 -0.000 0.000 0.258 32 Q C -0.341 175.576 176.000 -0.138 0.000 0.954 32 Q CA -0.354 55.147 55.803 -0.504 0.000 0.890 32 Q CB 0.391 28.699 28.738 -0.716 0.000 1.210 32 Q HN 0.829 nan 8.270 nan 0.000 0.410 33 F N 2.357 122.124 119.950 -0.303 0.000 2.778 33 F HA 0.302 4.829 4.527 -0.000 0.000 0.314 33 F C -0.540 175.134 175.800 -0.211 0.000 1.073 33 F CA -0.410 57.388 58.000 -0.337 0.000 1.218 33 F CB 0.332 39.034 39.000 -0.497 0.000 1.037 33 F HN 0.175 nan 8.300 nan 0.000 0.594 34 V N 0.840 120.245 119.914 -0.848 0.000 2.962 34 V HA 0.860 4.980 4.120 -0.000 0.000 0.313 34 V C -0.724 175.180 176.094 -0.316 0.000 1.099 34 V CA -1.125 60.917 62.300 -0.428 0.000 0.971 34 V CB 1.727 33.317 31.823 -0.388 0.000 1.028 34 V HN 0.533 nan 8.190 nan 0.000 0.430 35 R N 1.989 122.413 120.500 -0.127 0.000 2.888 35 R HA 0.917 5.257 4.340 -0.000 0.000 0.264 35 R C -1.711 174.648 176.300 0.099 0.000 1.045 35 R CA -0.701 55.355 56.100 -0.074 0.000 0.962 35 R CB 2.040 32.276 30.300 -0.107 0.000 1.210 35 R HN 0.873 nan 8.270 nan 0.000 0.479 36 F N 0.794 120.699 119.950 -0.075 0.000 2.615 36 F HA 0.433 4.960 4.527 -0.000 0.000 0.312 36 F C -1.998 173.794 175.800 -0.013 0.000 1.119 36 F CA -0.627 57.370 58.000 -0.005 0.000 0.979 36 F CB 2.489 41.531 39.000 0.069 0.000 1.266 36 F HN 0.736 nan 8.300 nan 0.000 0.444 37 D N 2.837 122.870 120.400 -0.612 0.000 2.686 37 D HA 0.194 4.833 4.640 -0.000 0.000 0.249 37 D C 0.547 176.527 176.300 -0.533 0.000 1.260 37 D CA 0.132 53.904 54.000 -0.380 0.000 0.910 37 D CB 2.181 42.844 40.800 -0.228 0.000 1.323 37 D HN 0.570 nan 8.370 nan 0.000 0.561 38 S N 2.711 118.281 115.700 -0.216 0.000 2.402 38 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 38 S C 0.975 175.516 174.600 -0.099 0.000 1.030 38 S CA 1.063 59.215 58.200 -0.080 0.000 1.003 38 S CB 0.018 63.331 63.200 0.190 0.000 0.813 38 S HN 0.402 nan 8.310 nan 0.000 0.477 39 D N 1.896 122.242 120.400 -0.090 0.000 2.340 39 D HA 0.475 5.115 4.640 -0.000 0.000 0.220 39 D C 0.725 176.967 176.300 -0.097 0.000 1.039 39 D CA 0.519 54.479 54.000 -0.068 0.000 0.866 39 D CB 0.149 40.926 40.800 -0.038 0.000 0.913 39 D HN 0.623 nan 8.370 nan 0.000 0.523 40 A N 0.206 122.932 122.820 -0.158 0.000 2.332 40 A HA 0.571 4.891 4.320 -0.000 0.000 0.258 40 A C 1.563 179.072 177.584 -0.126 0.000 1.087 40 A CA 0.235 52.182 52.037 -0.150 0.000 0.802 40 A CB 0.650 19.529 19.000 -0.202 0.000 1.042 40 A HN 0.137 nan 8.150 nan 0.000 0.489 41 A N 0.699 123.462 122.820 -0.095 0.000 1.873 41 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 41 A C 2.448 179.994 177.584 -0.064 0.000 1.186 41 A CA 2.283 54.280 52.037 -0.067 0.000 0.616 41 A CB -1.192 17.776 19.000 -0.054 0.000 0.823 41 A HN 1.732 nan 8.150 nan 0.000 0.442 42 S N -2.067 113.587 115.700 -0.077 0.000 2.399 42 S HA -0.211 4.259 4.470 -0.000 0.000 0.231 42 S C 1.039 175.623 174.600 -0.026 0.000 1.022 42 S CA 1.492 59.660 58.200 -0.054 0.000 0.983 42 S CB -0.308 62.853 63.200 -0.065 0.000 0.803 42 S HN 0.508 nan 8.310 nan 0.000 0.480 43 Q N -0.043 119.719 119.800 -0.064 0.000 2.480 43 Q HA -0.128 4.211 4.340 -0.000 0.000 0.265 43 Q C -0.334 175.792 176.000 0.209 0.000 1.072 43 Q CA 1.059 56.877 55.803 0.025 0.000 1.018 43 Q CB -1.507 27.274 28.738 0.072 0.000 1.433 43 Q HN 0.788 nan 8.270 nan 0.000 0.513 44 R N -0.847 119.752 120.500 0.166 0.000 2.867 44 R HA 0.581 4.921 4.340 -0.000 0.000 0.268 44 R C -0.068 176.487 176.300 0.426 0.000 1.014 44 R CA -1.171 55.115 56.100 0.309 0.000 0.946 44 R CB 0.907 31.307 30.300 0.166 0.000 1.208 44 R HN 0.090 nan 8.270 nan 0.000 0.477 45 M N 1.814 121.684 119.600 0.450 0.000 2.246 45 M HA 0.099 4.579 4.480 -0.000 0.000 0.350 45 M C -0.879 175.600 176.300 0.299 0.000 1.406 45 M CA 1.084 56.629 55.300 0.408 0.000 1.089 45 M CB 0.392 33.178 32.600 0.310 0.000 1.782 45 M HN 0.376 nan 8.290 nan 0.000 0.457 46 E N 6.582 126.879 120.200 0.162 0.000 2.227 46 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 46 E C -2.524 174.043 176.600 -0.054 0.000 0.907 46 E CA -2.149 54.213 56.400 -0.063 0.000 0.786 46 E CB 1.226 30.869 29.700 -0.096 0.000 1.191 46 E HN 0.477 nan 8.360 nan 0.000 0.411 47 P HA 0.145 nan 4.420 nan 0.000 0.275 47 P C -0.297 176.924 177.300 -0.131 0.000 1.228 47 P CA -0.283 62.746 63.100 -0.119 0.000 0.786 47 P CB 0.986 32.517 31.700 -0.282 0.000 0.927 48 R N 0.189 120.608 120.500 -0.136 0.000 2.539 48 R HA 0.481 4.821 4.340 -0.000 0.000 0.342 48 R C -0.033 176.148 176.300 -0.198 0.000 0.941 48 R CA -0.256 55.745 56.100 -0.164 0.000 1.146 48 R CB 0.477 30.672 30.300 -0.175 0.000 1.541 48 R HN 0.561 nan 8.270 nan 0.000 0.525 49 A N 1.064 123.693 122.820 -0.319 0.000 2.449 49 A HA 0.646 4.966 4.320 -0.000 0.000 0.302 49 A C -2.241 175.024 177.584 -0.531 0.000 1.048 49 A CA -1.314 50.439 52.037 -0.473 0.000 0.708 49 A CB 1.987 20.494 19.000 -0.823 0.000 1.274 49 A HN -0.201 nan 8.150 nan 0.000 0.410 50 P HA -0.189 nan 4.420 nan 0.000 0.216 50 P C 1.384 178.612 177.300 -0.120 0.000 1.157 50 P CA 2.101 65.115 63.100 -0.143 0.000 0.880 50 P CB -0.107 31.590 31.700 -0.006 0.000 0.791 51 W N -1.367 119.964 121.300 0.052 0.000 2.721 51 W HA 0.042 4.702 4.660 -0.000 0.000 0.245 51 W C 1.245 177.808 176.519 0.074 0.000 1.276 51 W CA -0.074 57.300 57.345 0.049 0.000 1.342 51 W CB -1.304 28.167 29.460 0.018 0.000 1.135 51 W HN -0.053 nan 8.180 nan 0.000 0.654 52 I N 1.863 122.274 120.570 -0.264 0.000 2.716 52 I HA -0.110 4.060 4.170 -0.000 0.000 0.259 52 I C 2.344 178.641 176.117 0.301 0.000 1.172 52 I CA 1.111 62.413 61.300 0.003 0.000 1.478 52 I CB -0.311 37.653 38.000 -0.061 0.000 1.104 52 I HN -0.110 nan 8.210 nan 0.000 0.439 53 E N 0.158 120.472 120.200 0.191 0.000 2.209 53 E HA -0.284 4.065 4.350 -0.000 0.000 0.196 53 E C 1.875 178.635 176.600 0.266 0.000 0.993 53 E CA 1.084 57.614 56.400 0.216 0.000 0.819 53 E CB -0.255 29.471 29.700 0.042 0.000 0.745 53 E HN 0.659 nan 8.360 nan 0.000 0.477 54 Q N 0.805 120.735 119.800 0.217 0.000 2.197 54 Q HA -0.127 4.213 4.340 -0.000 0.000 0.207 54 Q C 0.526 176.644 176.000 0.197 0.000 0.984 54 Q CA 0.745 56.659 55.803 0.185 0.000 0.869 54 Q CB -0.116 28.721 28.738 0.165 0.000 0.906 54 Q HN 0.249 nan 8.270 nan 0.000 0.426 55 E N 0.848 121.178 120.200 0.216 0.000 2.392 55 E HA 0.154 4.504 4.350 -0.000 0.000 0.264 55 E C 0.194 176.957 176.600 0.273 0.000 1.024 55 E CA 0.163 56.600 56.400 0.063 0.000 0.903 55 E CB 0.675 30.085 29.700 -0.484 0.000 0.963 55 E HN 0.208 nan 8.360 nan 0.000 0.432 56 G N 2.450 111.369 108.800 0.199 0.000 2.616 56 G HA2 0.181 4.141 3.960 -0.000 0.000 0.268 56 G HA3 0.181 4.141 3.960 -0.000 0.000 0.268 56 G C -1.667 173.435 174.900 0.337 0.000 1.213 56 G CA -1.004 44.246 45.100 0.251 0.000 0.926 56 G HN 0.283 nan 8.290 nan 0.000 0.523 57 P HA -0.073 nan 4.420 nan 0.000 0.218 57 P C 1.361 178.824 177.300 0.272 0.000 1.148 57 P CA 1.093 64.396 63.100 0.337 0.000 0.822 57 P CB 0.259 32.088 31.700 0.215 0.000 0.784 58 E N -1.293 119.027 120.200 0.199 0.000 2.070 58 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 58 E C 1.965 178.641 176.600 0.127 0.000 1.004 58 E CA 1.324 57.814 56.400 0.150 0.000 0.805 58 E CB -1.444 28.341 29.700 0.143 0.000 0.744 58 E HN 0.346 nan 8.360 nan 0.000 0.451 59 Y N -0.347 119.938 120.300 -0.025 0.000 2.097 59 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 59 Y C 1.827 177.551 175.900 -0.292 0.000 1.152 59 Y CA 1.941 59.919 58.100 -0.203 0.000 1.136 59 Y CB -0.417 37.848 38.460 -0.325 0.000 0.975 59 Y HN 0.092 nan 8.280 nan 0.000 0.498 60 W N 0.645 122.071 121.300 0.209 0.000 2.355 60 W HA -0.143 4.517 4.660 0.000 0.000 0.309 60 W C 2.165 178.689 176.519 0.008 0.000 1.206 60 W CA 1.162 58.559 57.345 0.086 0.000 1.284 60 W CB -0.809 28.736 29.460 0.142 0.000 1.145 60 W HN 0.049 nan 8.180 nan 0.000 0.502 61 D N -0.150 120.376 120.400 0.209 0.000 2.116 61 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 61 D C 2.393 178.703 176.300 0.016 0.000 0.998 61 D CA 2.048 56.112 54.000 0.108 0.000 0.836 61 D CB -1.147 39.711 40.800 0.097 0.000 0.951 61 D HN 0.205 nan 8.370 nan 0.000 0.449 62 G N 0.701 109.475 108.800 -0.044 0.000 2.414 62 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 62 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 62 G C 1.466 176.248 174.900 -0.197 0.000 1.188 62 G CA 0.472 45.506 45.100 -0.111 0.000 0.783 62 G HN 0.122 nan 8.290 nan 0.000 0.537 63 E N 0.543 120.540 120.200 -0.338 0.000 2.118 63 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 63 E C 2.656 179.125 176.600 -0.217 0.000 0.992 63 E CA 1.251 57.432 56.400 -0.364 0.000 0.804 63 E CB -0.992 28.391 29.700 -0.528 0.000 0.741 63 E HN 0.304 nan 8.360 nan 0.000 0.458 64 T N 1.323 115.820 114.554 -0.094 0.000 2.720 64 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 64 T C 1.947 176.563 174.700 -0.141 0.000 1.037 64 T CA 1.423 63.490 62.100 -0.056 0.000 1.144 64 T CB -0.073 68.845 68.868 0.082 0.000 0.864 64 T HN 0.173 nan 8.240 nan 0.000 0.444 65 R N 0.858 121.296 120.500 -0.103 0.000 2.070 65 R HA -0.027 4.312 4.340 -0.000 0.000 0.233 65 R C 2.632 178.845 176.300 -0.145 0.000 1.137 65 R CA 1.320 57.360 56.100 -0.101 0.000 0.945 65 R CB -0.174 30.086 30.300 -0.065 0.000 0.845 65 R HN 0.347 nan 8.270 nan 0.000 0.430 66 K N 0.334 120.634 120.400 -0.167 0.000 2.026 66 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 66 K C 2.148 178.603 176.600 -0.242 0.000 1.048 66 K CA 1.317 57.509 56.287 -0.159 0.000 0.929 66 K CB -0.417 31.967 32.500 -0.193 0.000 0.713 66 K HN 0.017 nan 8.250 nan 0.000 0.439 67 V N 2.136 121.812 119.914 -0.397 0.000 2.392 67 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 67 V C 2.044 177.841 176.094 -0.494 0.000 1.059 67 V CA 1.732 63.741 62.300 -0.485 0.000 1.051 67 V CB -0.238 31.248 31.823 -0.562 0.000 0.658 67 V HN 0.289 nan 8.190 nan 0.000 0.455 68 K N 0.124 120.242 120.400 -0.470 0.000 2.063 68 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 68 K C 2.246 178.674 176.600 -0.287 0.000 1.048 68 K CA 1.619 57.684 56.287 -0.370 0.000 0.928 68 K CB -0.731 31.651 32.500 -0.196 0.000 0.713 68 K HN 0.556 nan 8.250 nan 0.000 0.442 69 A N 1.379 124.095 122.820 -0.174 0.000 1.877 69 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 69 A C 1.911 179.423 177.584 -0.120 0.000 1.186 69 A CA 1.663 53.636 52.037 -0.107 0.000 0.620 69 A CB -0.821 18.153 19.000 -0.044 0.000 0.822 69 A HN 0.303 nan 8.150 nan 0.000 0.443 70 H N -0.332 118.554 119.070 -0.307 0.000 2.289 70 H HA -0.136 4.420 4.556 -0.000 0.000 0.294 70 H C 2.661 177.653 175.328 -0.561 0.000 1.095 70 H CA 1.809 57.651 56.048 -0.343 0.000 1.256 70 H CB -0.557 29.011 29.762 -0.324 0.000 1.359 70 H HN 0.508 nan 8.280 nan 0.000 0.487 71 S N -0.035 115.101 115.700 -0.939 0.000 2.365 71 S HA -0.261 4.208 4.470 -0.000 0.000 0.225 71 S C 2.043 176.349 174.600 -0.490 0.000 1.039 71 S CA 1.824 59.158 58.200 -1.443 0.000 1.033 71 S CB -0.134 62.306 63.200 -1.267 0.000 0.887 71 S HN 0.471 nan 8.310 nan 0.000 0.447 72 Q N -0.245 119.380 119.800 -0.292 0.000 2.224 72 Q HA -0.006 4.334 4.340 -0.000 0.000 0.203 72 Q C 2.281 178.252 176.000 -0.049 0.000 0.970 72 Q CA 1.675 57.403 55.803 -0.124 0.000 0.865 72 Q CB -0.340 28.340 28.738 -0.096 0.000 0.922 72 Q HN 0.497 nan 8.270 nan 0.000 0.445 73 T N -0.578 113.954 114.554 -0.037 0.000 2.737 73 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 73 T C 1.319 176.115 174.700 0.159 0.000 1.038 73 T CA 1.039 63.169 62.100 0.049 0.000 1.144 73 T CB -0.224 68.665 68.868 0.037 0.000 0.866 73 T HN 0.454 nan 8.240 nan 0.000 0.434 74 H N 0.541 119.621 119.070 0.017 0.000 2.387 74 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 74 H C 2.700 178.087 175.328 0.099 0.000 1.090 74 H CA 1.228 57.349 56.048 0.121 0.000 1.332 74 H CB 0.036 29.924 29.762 0.210 0.000 1.386 74 H HN 0.213 nan 8.280 nan 0.000 0.516 75 R N 1.359 121.960 120.500 0.168 0.000 2.103 75 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 75 R C 2.049 178.387 176.300 0.063 0.000 1.142 75 R CA 1.702 57.863 56.100 0.102 0.000 0.960 75 R CB -0.299 30.030 30.300 0.048 0.000 0.858 75 R HN 0.085 nan 8.270 nan 0.000 0.439 76 V N 1.440 121.377 119.914 0.039 0.000 2.548 76 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 76 V C 1.699 177.780 176.094 -0.021 0.000 1.055 76 V CA 1.866 64.166 62.300 0.000 0.000 1.065 76 V CB -0.482 31.335 31.823 -0.011 0.000 0.681 76 V HN 0.321 nan 8.190 nan 0.000 0.462 77 D N 0.341 120.750 120.400 0.014 0.000 2.097 77 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 77 D C 2.199 178.467 176.300 -0.053 0.000 0.989 77 D CA 1.102 55.089 54.000 -0.023 0.000 0.827 77 D CB -0.294 40.534 40.800 0.046 0.000 0.966 77 D HN 0.293 nan 8.370 nan 0.000 0.456 78 L N 0.552 121.804 121.223 0.048 0.000 1.997 78 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 78 L C 2.536 179.393 176.870 -0.022 0.000 1.074 78 L CA 1.790 56.683 54.840 0.087 0.000 0.763 78 L CB -0.898 41.249 42.059 0.146 0.000 0.890 78 L HN 0.142 nan 8.230 nan 0.000 0.434 79 G N -1.199 107.573 108.800 -0.048 0.000 2.421 79 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 79 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 79 G C 1.512 176.281 174.900 -0.218 0.000 1.171 79 G CA 1.283 46.325 45.100 -0.097 0.000 0.775 79 G HN 0.346 nan 8.290 nan 0.000 0.543 80 T N 1.405 115.781 114.554 -0.298 0.000 2.720 80 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 80 T C 2.417 176.624 174.700 -0.822 0.000 1.037 80 T CA 1.151 62.911 62.100 -0.566 0.000 1.144 80 T CB -0.192 68.348 68.868 -0.546 0.000 0.864 80 T HN 0.159 nan 8.240 nan 0.000 0.444 81 L N 0.479 121.347 121.223 -0.592 0.000 2.044 81 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 81 L C 2.851 179.491 176.870 -0.384 0.000 1.075 81 L CA 1.186 55.649 54.840 -0.629 0.000 0.747 81 L CB -0.529 41.007 42.059 -0.873 0.000 0.903 81 L HN 0.135 nan 8.230 nan 0.000 0.435 82 R N 0.520 120.875 120.500 -0.243 0.000 2.133 82 R HA -0.197 4.143 4.340 -0.000 0.000 0.247 82 R C 2.094 178.329 176.300 -0.109 0.000 1.151 82 R CA 1.830 57.851 56.100 -0.130 0.000 0.971 82 R CB -0.640 29.604 30.300 -0.093 0.000 0.866 82 R HN 0.408 nan 8.270 nan 0.000 0.447 83 G N -0.114 108.571 108.800 -0.192 0.000 2.434 83 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.214 83 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.214 83 G C 0.947 175.797 174.900 -0.083 0.000 1.202 83 G CA 0.687 45.694 45.100 -0.155 0.000 0.788 83 G HN 0.322 nan 8.290 nan 0.000 0.539 84 Y N -0.082 120.080 120.300 -0.230 0.000 2.193 84 Y HA -0.064 4.486 4.550 -0.000 0.000 0.285 84 Y C 1.905 177.589 175.900 -0.360 0.000 1.166 84 Y CA 0.165 58.063 58.100 -0.337 0.000 1.181 84 Y CB -0.739 37.411 38.460 -0.518 0.000 0.976 84 Y HN 0.293 nan 8.280 nan 0.000 0.520 85 Y N 1.242 121.558 120.300 0.026 0.000 2.583 85 Y HA 0.130 4.680 4.550 -0.000 0.000 0.294 85 Y C 0.590 176.494 175.900 0.008 0.000 1.170 85 Y CA -0.985 57.123 58.100 0.013 0.000 1.265 85 Y CB -1.179 37.287 38.460 0.010 0.000 1.119 85 Y HN 0.212 nan 8.280 nan 0.000 0.522 86 N N 1.035 119.794 118.700 0.099 0.000 2.974 86 N HA -0.288 4.452 4.740 -0.000 0.000 0.298 86 N C -0.909 174.645 175.510 0.074 0.000 1.048 86 N CA 0.819 53.906 53.050 0.062 0.000 0.849 86 N CB -0.834 37.675 38.487 0.037 0.000 0.952 86 N HN 0.557 nan 8.380 nan 0.000 0.615 87 Q N 0.051 119.888 119.800 0.062 0.000 2.226 87 Q HA 0.479 4.819 4.340 -0.000 0.000 0.256 87 Q C 0.211 176.241 176.000 0.050 0.000 0.962 87 Q CA -0.944 54.895 55.803 0.060 0.000 0.887 87 Q CB 1.299 30.045 28.738 0.013 0.000 1.282 87 Q HN 0.633 nan 8.270 nan 0.000 0.449 88 S N 0.016 115.765 115.700 0.081 0.000 2.617 88 S HA 0.079 4.548 4.470 -0.000 0.000 0.269 88 S C 0.518 175.169 174.600 0.085 0.000 1.292 88 S CA -0.565 57.676 58.200 0.069 0.000 1.010 88 S CB 0.811 64.052 63.200 0.067 0.000 0.944 88 S HN 0.676 nan 8.310 nan 0.000 0.536 89 E N 1.050 121.286 120.200 0.061 0.000 2.331 89 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 89 E C 1.951 178.601 176.600 0.082 0.000 1.008 89 E CA 1.041 57.480 56.400 0.064 0.000 0.843 89 E CB -0.389 29.335 29.700 0.041 0.000 0.761 89 E HN 0.773 nan 8.360 nan 0.000 0.507 90 A N 1.570 124.438 122.820 0.081 0.000 1.970 90 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 90 A C 1.605 179.228 177.584 0.066 0.000 1.170 90 A CA 0.759 52.834 52.037 0.064 0.000 0.645 90 A CB -0.449 18.578 19.000 0.045 0.000 0.816 90 A HN 0.254 nan 8.150 nan 0.000 0.447 91 G N -0.384 108.482 108.800 0.110 0.000 2.527 91 G HA2 0.394 4.354 3.960 -0.000 0.000 0.248 91 G HA3 0.394 4.354 3.960 -0.000 0.000 0.248 91 G C 0.026 174.912 174.900 -0.023 0.000 1.231 91 G CA 0.457 45.568 45.100 0.018 0.000 0.838 91 G HN 0.299 nan 8.290 nan 0.000 0.570 92 S N 0.392 115.968 115.700 -0.207 0.000 2.525 92 S HA 0.501 4.971 4.470 -0.000 0.000 0.278 92 S C -0.361 173.991 174.600 -0.413 0.000 1.234 92 S CA -0.713 57.393 58.200 -0.156 0.000 1.058 92 S CB 0.180 63.319 63.200 -0.101 0.000 0.983 92 S HN 0.601 nan 8.310 nan 0.000 0.495 93 H N 1.668 120.725 119.070 -0.022 0.000 2.928 93 H HA 0.406 4.962 4.556 -0.000 0.000 0.371 93 H C -0.872 174.399 175.328 -0.096 0.000 1.186 93 H CA -0.759 55.218 56.048 -0.118 0.000 1.134 93 H CB 1.930 31.616 29.762 -0.127 0.000 1.824 93 H HN 0.505 nan 8.280 nan 0.000 0.554 94 T N 1.951 116.449 114.554 -0.093 0.000 2.807 94 T HA 0.353 4.703 4.350 -0.000 0.000 0.279 94 T C 0.007 174.729 174.700 0.036 0.000 0.993 94 T CA -0.631 61.463 62.100 -0.010 0.000 0.970 94 T CB 1.750 70.602 68.868 -0.027 0.000 0.950 94 T HN 0.156 nan 8.240 nan 0.000 0.441 95 V N 3.513 123.535 119.914 0.181 0.000 2.547 95 V HA 0.506 4.626 4.120 -0.000 0.000 0.299 95 V C -0.311 175.877 176.094 0.158 0.000 1.040 95 V CA -0.680 61.746 62.300 0.211 0.000 0.913 95 V CB 1.809 33.774 31.823 0.236 0.000 0.992 95 V HN 0.827 nan 8.190 nan 0.000 0.449 96 Q N 3.575 123.411 119.800 0.059 0.000 2.305 96 Q HA 0.576 4.916 4.340 -0.000 0.000 0.271 96 Q C -0.926 175.065 176.000 -0.014 0.000 1.046 96 Q CA -0.643 55.215 55.803 0.092 0.000 0.798 96 Q CB 3.096 31.900 28.738 0.110 0.000 1.286 96 Q HN 0.650 nan 8.270 nan 0.000 0.435 97 R N 3.123 123.704 120.500 0.135 0.000 2.686 97 R HA 0.648 4.988 4.340 -0.000 0.000 0.283 97 R C -1.662 174.782 176.300 0.240 0.000 0.978 97 R CA -0.621 55.543 56.100 0.106 0.000 0.897 97 R CB 1.757 32.139 30.300 0.135 0.000 1.192 97 R HN 0.608 nan 8.270 nan 0.000 0.457 98 M N 5.160 124.819 119.600 0.099 0.000 2.277 98 M HA 0.305 4.785 4.480 -0.000 0.000 0.282 98 M C -2.186 174.149 176.300 0.058 0.000 1.074 98 M CA -0.606 54.660 55.300 -0.057 0.000 0.954 98 M CB 1.639 34.162 32.600 -0.128 0.000 1.672 98 M HN 0.713 nan 8.290 nan 0.000 0.471 99 Y N 1.955 122.353 120.300 0.162 0.000 2.677 99 Y HA 0.984 5.533 4.550 -0.000 0.000 0.334 99 Y C -0.248 175.866 175.900 0.357 0.000 1.154 99 Y CA -0.478 57.818 58.100 0.327 0.000 1.070 99 Y CB 1.031 39.804 38.460 0.522 0.000 1.294 99 Y HN 0.997 nan 8.280 nan 0.000 0.475 100 G N -0.851 108.414 108.800 0.774 0.000 2.352 100 G HA2 0.451 4.411 3.960 -0.000 0.000 0.283 100 G HA3 0.451 4.411 3.960 -0.000 0.000 0.283 100 G C -1.594 173.622 174.900 0.527 0.000 1.308 100 G CA -0.440 45.040 45.100 0.633 0.000 0.892 100 G HN 1.758 nan 8.290 nan 0.000 0.504 101 c N -1.101 117.735 118.600 0.393 0.000 3.086 101 c HA 0.871 5.441 4.570 -0.000 0.000 0.311 101 c C -1.309 172.894 174.090 0.189 0.000 1.260 101 c CA -1.151 55.328 56.329 0.250 0.000 1.426 101 c CB 1.434 44.093 42.510 0.248 0.000 1.826 101 c HN 0.788 nan 8.230 nan 0.000 0.474 102 D N 0.789 121.210 120.400 0.035 0.000 2.252 102 D HA 0.725 5.365 4.640 -0.000 0.000 0.245 102 D C -0.145 176.098 176.300 -0.094 0.000 1.009 102 D CA -0.147 53.862 54.000 0.015 0.000 0.870 102 D CB 2.057 42.866 40.800 0.016 0.000 1.251 102 D HN 0.920 nan 8.370 nan 0.000 0.460 103 V N -1.426 118.485 119.914 -0.005 0.000 2.914 103 V HA 0.948 5.068 4.120 -0.000 0.000 0.314 103 V C 0.682 176.818 176.094 0.069 0.000 1.084 103 V CA -1.015 61.301 62.300 0.027 0.000 0.963 103 V CB 1.474 33.357 31.823 0.101 0.000 1.025 103 V HN 0.501 nan 8.190 nan 0.000 0.432 104 G N 0.812 109.665 108.800 0.089 0.000 2.588 104 G HA2 0.372 4.332 3.960 -0.000 0.000 0.278 104 G HA3 0.372 4.332 3.960 -0.000 0.000 0.278 104 G C 1.112 176.146 174.900 0.224 0.000 1.307 104 G CA 0.167 45.331 45.100 0.105 0.000 1.016 104 G HN 1.598 nan 8.290 nan 0.000 0.503 105 S N -0.942 114.860 115.700 0.169 0.000 2.469 105 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 105 S C 1.428 176.156 174.600 0.214 0.000 0.998 105 S CA 1.811 60.143 58.200 0.220 0.000 0.957 105 S CB -0.184 63.076 63.200 0.099 0.000 0.764 105 S HN 0.650 nan 8.310 nan 0.000 0.514 106 D N -1.226 119.263 120.400 0.149 0.000 2.340 106 D HA -0.027 4.613 4.640 -0.000 0.000 0.217 106 D C -0.121 176.271 176.300 0.153 0.000 1.081 106 D CA -0.235 53.774 54.000 0.016 0.000 0.842 106 D CB -0.832 39.968 40.800 0.001 0.000 0.934 106 D HN 0.450 nan 8.370 nan 0.000 0.511 107 W N 0.756 122.088 121.300 0.053 0.000 3.160 107 W HA -0.222 4.438 4.660 -0.000 0.000 0.299 107 W C 0.279 176.827 176.519 0.048 0.000 1.141 107 W CA -0.424 56.951 57.345 0.050 0.000 0.612 107 W CB -2.659 26.809 29.460 0.014 0.000 2.186 107 W HN 0.190 nan 8.180 nan 0.000 1.364 108 R N 1.219 121.863 120.500 0.240 0.000 2.441 108 R HA 0.360 4.700 4.340 -0.000 0.000 0.284 108 R C 0.575 176.986 176.300 0.184 0.000 1.070 108 R CA -0.668 55.542 56.100 0.183 0.000 1.047 108 R CB 0.278 30.654 30.300 0.128 0.000 1.016 108 R HN -0.132 nan 8.270 nan 0.000 0.477 109 F N 4.347 124.328 119.950 0.052 0.000 2.642 109 F HA -0.130 4.396 4.527 -0.000 0.000 0.371 109 F C 0.109 175.922 175.800 0.021 0.000 1.120 109 F CA 0.471 58.488 58.000 0.028 0.000 1.331 109 F CB 0.539 39.541 39.000 0.004 0.000 1.044 109 F HN 0.581 nan 8.300 nan 0.000 0.594 110 L N 4.400 125.038 121.223 -0.975 0.000 2.664 110 L HA 0.441 4.781 4.340 -0.000 0.000 0.198 110 L C 0.051 176.371 176.870 -0.916 0.000 1.057 110 L CA 0.585 55.016 54.840 -0.682 0.000 0.871 110 L CB -0.091 41.787 42.059 -0.302 0.000 1.364 110 L HN 0.681 nan 8.230 nan 0.000 0.483 111 R N -1.658 118.192 120.500 -1.083 0.000 2.680 111 R HA 0.604 4.944 4.340 -0.000 0.000 0.269 111 R C -1.198 174.676 176.300 -0.710 0.000 1.026 111 R CA -0.240 55.412 56.100 -0.746 0.000 0.889 111 R CB 1.910 31.916 30.300 -0.491 0.000 1.241 111 R HN 0.167 nan 8.270 nan 0.000 0.463 112 G N 1.114 109.635 108.800 -0.465 0.000 2.533 112 G HA2 0.694 4.654 3.960 -0.000 0.000 0.304 112 G HA3 0.694 4.654 3.960 -0.000 0.000 0.304 112 G C -1.817 172.788 174.900 -0.491 0.000 1.263 112 G CA -0.332 44.595 45.100 -0.289 0.000 0.964 112 G HN 0.386 nan 8.290 nan 0.000 0.479 113 Y N -0.440 120.017 120.300 0.262 0.000 2.562 113 Y HA 0.667 5.216 4.550 -0.000 0.000 0.345 113 Y C -0.365 175.783 175.900 0.413 0.000 1.045 113 Y CA -1.130 57.131 58.100 0.269 0.000 1.028 113 Y CB 2.691 41.274 38.460 0.204 0.000 1.297 113 Y HN 0.666 nan 8.280 nan 0.000 0.463 114 H N 2.277 121.626 119.070 0.465 0.000 3.188 114 H HA 0.313 4.869 4.556 -0.000 0.000 0.325 114 H C -1.958 173.666 175.328 0.494 0.000 1.033 114 H CA -0.555 55.790 56.048 0.495 0.000 1.443 114 H CB 1.440 31.466 29.762 0.439 0.000 1.968 114 H HN 0.943 nan 8.280 nan 0.000 0.449 115 Q N 3.874 123.766 119.800 0.153 0.000 2.451 115 Q HA 0.308 4.648 4.340 -0.000 0.000 0.281 115 Q C -1.619 174.541 176.000 0.268 0.000 1.099 115 Q CA -1.151 54.823 55.803 0.285 0.000 0.806 115 Q CB 3.386 32.270 28.738 0.243 0.000 1.419 115 Q HN 0.507 nan 8.270 nan 0.000 0.427 116 Y N 0.017 120.475 120.300 0.264 0.000 2.386 116 Y HA 0.610 5.160 4.550 -0.000 0.000 0.334 116 Y C -1.478 174.615 175.900 0.322 0.000 1.002 116 Y CA -0.507 57.774 58.100 0.301 0.000 1.068 116 Y CB 1.989 40.685 38.460 0.394 0.000 1.203 116 Y HN 0.823 nan 8.280 nan 0.000 0.443 117 A N 4.731 127.805 122.820 0.423 0.000 2.355 117 A HA 0.692 5.012 4.320 -0.000 0.000 0.324 117 A C -2.372 175.485 177.584 0.456 0.000 1.117 117 A CA -0.576 51.704 52.037 0.405 0.000 0.785 117 A CB 0.963 20.103 19.000 0.233 0.000 1.254 117 A HN 0.680 nan 8.150 nan 0.000 0.453 118 Y N 0.898 121.360 120.300 0.269 0.000 2.446 118 Y HA 0.378 4.928 4.550 -0.000 0.000 0.345 118 Y C 0.027 175.990 175.900 0.104 0.000 0.984 118 Y CA -0.811 57.382 58.100 0.155 0.000 1.058 118 Y CB 1.391 39.889 38.460 0.065 0.000 1.220 118 Y HN 0.885 nan 8.280 nan 0.000 0.455 119 D N 4.341 124.421 120.400 -0.533 0.000 2.733 119 D HA -0.210 4.430 4.640 -0.000 0.000 0.228 119 D C 1.129 177.363 176.300 -0.109 0.000 1.182 119 D CA 2.011 55.802 54.000 -0.348 0.000 0.620 119 D CB -0.979 39.590 40.800 -0.385 0.000 1.027 119 D HN 1.192 nan 8.370 nan 0.000 0.415 120 G N -0.457 108.326 108.800 -0.027 0.000 2.143 120 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.248 120 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.248 120 G C 0.179 175.112 174.900 0.055 0.000 0.991 120 G CA 0.888 45.998 45.100 0.017 0.000 0.689 120 G HN 0.591 nan 8.290 nan 0.000 0.522 121 K N -0.176 120.283 120.400 0.099 0.000 2.400 121 K HA 0.604 4.924 4.320 -0.000 0.000 0.246 121 K C -1.033 175.693 176.600 0.210 0.000 0.995 121 K CA -1.288 55.077 56.287 0.131 0.000 0.840 121 K CB 1.479 34.050 32.500 0.118 0.000 1.293 121 K HN -0.041 nan 8.250 nan 0.000 0.445 122 D N 0.353 120.875 120.400 0.202 0.000 2.419 122 D HA -0.025 4.615 4.640 -0.000 0.000 0.236 122 D C -0.211 176.298 176.300 0.347 0.000 1.165 122 D CA 0.412 54.561 54.000 0.248 0.000 0.882 122 D CB 0.318 41.227 40.800 0.182 0.000 1.201 122 D HN 0.530 nan 8.370 nan 0.000 0.443 123 Y N 0.920 121.362 120.300 0.237 0.000 3.011 123 Y HA 0.410 4.960 4.550 -0.000 0.000 0.231 123 Y C -0.481 175.475 175.900 0.094 0.000 0.983 123 Y CA 0.023 58.237 58.100 0.190 0.000 1.429 123 Y CB 0.756 39.368 38.460 0.252 0.000 1.491 123 Y HN 0.330 nan 8.280 nan 0.000 0.444 124 I N 1.181 121.766 120.570 0.025 0.000 2.692 124 I HA 0.652 4.822 4.170 -0.000 0.000 0.293 124 I C -1.691 174.621 176.117 0.325 0.000 1.200 124 I CA -0.688 60.580 61.300 -0.054 0.000 1.036 124 I CB 1.768 39.486 38.000 -0.470 0.000 1.258 124 I HN 0.255 nan 8.210 nan 0.000 0.421 125 A N 6.516 129.580 122.820 0.407 0.000 2.449 125 A HA 0.655 4.975 4.320 -0.000 0.000 0.302 125 A C -1.660 176.269 177.584 0.575 0.000 1.048 125 A CA -0.554 51.780 52.037 0.494 0.000 0.708 125 A CB 1.800 20.989 19.000 0.315 0.000 1.274 125 A HN 0.573 nan 8.150 nan 0.000 0.410 126 L N 2.207 123.719 121.223 0.482 0.000 2.319 126 L HA 0.337 4.677 4.340 -0.000 0.000 0.280 126 L C 0.485 177.369 176.870 0.024 0.000 1.099 126 L CA 0.211 55.036 54.840 -0.025 0.000 0.828 126 L CB 0.274 42.237 42.059 -0.160 0.000 1.150 126 L HN 0.711 nan 8.230 nan 0.000 0.442 127 K N 3.499 123.857 120.400 -0.069 0.000 2.230 127 K HA -0.007 4.313 4.320 -0.000 0.000 0.253 127 K C 0.999 177.591 176.600 -0.013 0.000 1.008 127 K CA -0.179 56.105 56.287 -0.004 0.000 0.910 127 K CB 0.408 32.895 32.500 -0.022 0.000 0.994 127 K HN 0.671 nan 8.250 nan 0.000 0.495 128 E N 1.889 122.102 120.200 0.021 0.000 2.171 128 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 128 E C 0.650 177.243 176.600 -0.012 0.000 0.997 128 E CA 2.244 58.653 56.400 0.014 0.000 0.810 128 E CB -0.001 29.716 29.700 0.028 0.000 0.738 128 E HN 0.664 nan 8.360 nan 0.000 0.467 129 D N -0.350 120.033 120.400 -0.029 0.000 2.349 129 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 129 D C 0.954 177.214 176.300 -0.067 0.000 1.029 129 D CA 0.194 54.173 54.000 -0.035 0.000 0.879 129 D CB -0.433 40.343 40.800 -0.040 0.000 0.906 129 D HN 0.274 nan 8.370 nan 0.000 0.528 130 L N -1.306 119.857 121.223 -0.098 0.000 3.781 130 L HA -0.313 4.027 4.340 -0.000 0.000 0.426 130 L C 1.036 177.778 176.870 -0.213 0.000 1.197 130 L CA 0.399 55.145 54.840 -0.157 0.000 0.907 130 L CB -1.683 40.325 42.059 -0.085 0.000 1.812 130 L HN 0.212 nan 8.230 nan 0.000 0.956 131 R N -1.304 119.055 120.500 -0.236 0.000 2.612 131 R HA 0.189 4.529 4.340 -0.000 0.000 0.260 131 R C 0.386 176.533 176.300 -0.255 0.000 0.943 131 R CA 0.764 56.736 56.100 -0.214 0.000 1.036 131 R CB 0.940 31.162 30.300 -0.129 0.000 1.520 131 R HN 0.507 nan 8.270 nan 0.000 0.563 132 S N -1.414 114.102 115.700 -0.307 0.000 2.661 132 S HA 0.581 5.051 4.470 -0.000 0.000 0.285 132 S C -1.298 173.094 174.600 -0.346 0.000 1.138 132 S CA -0.947 57.106 58.200 -0.245 0.000 0.855 132 S CB 1.383 64.547 63.200 -0.060 0.000 1.136 132 S HN 0.158 nan 8.310 nan 0.000 0.484 133 W N 0.204 121.534 121.300 0.049 0.000 2.706 133 W HA 0.619 5.279 4.660 -0.000 0.000 0.346 133 W C -0.430 176.103 176.519 0.023 0.000 1.071 133 W CA -0.550 56.830 57.345 0.058 0.000 1.206 133 W CB 1.935 31.425 29.460 0.050 0.000 1.413 133 W HN 0.524 nan 8.180 nan 0.000 0.542 134 T N 2.406 117.135 114.554 0.291 0.000 2.772 134 T HA 0.587 4.937 4.350 -0.000 0.000 0.288 134 T C -0.328 174.423 174.700 0.085 0.000 0.994 134 T CA -0.459 61.734 62.100 0.154 0.000 0.951 134 T CB 0.689 69.639 68.868 0.137 0.000 0.933 134 T HN 0.475 nan 8.240 nan 0.000 0.447 135 A N 2.389 125.205 122.820 -0.006 0.000 2.260 135 A HA 0.719 5.039 4.320 -0.000 0.000 0.308 135 A C 1.446 178.981 177.584 -0.082 0.000 1.254 135 A CA -0.495 51.458 52.037 -0.140 0.000 0.874 135 A CB 0.334 19.219 19.000 -0.191 0.000 1.153 135 A HN 0.970 nan 8.150 nan 0.000 0.527 136 A N 2.579 125.349 122.820 -0.084 0.000 1.933 136 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 136 A C 0.844 178.445 177.584 0.029 0.000 1.175 136 A CA 2.154 54.201 52.037 0.017 0.000 0.628 136 A CB -0.455 18.598 19.000 0.087 0.000 0.814 136 A HN 0.959 nan 8.150 nan 0.000 0.444 137 D N -5.239 115.163 120.400 0.003 0.000 3.057 137 D HA 0.323 4.963 4.640 -0.000 0.000 0.328 137 D C 0.514 176.796 176.300 -0.029 0.000 1.317 137 D CA -0.204 53.816 54.000 0.033 0.000 0.973 137 D CB -0.256 40.620 40.800 0.127 0.000 1.424 137 D HN -0.119 nan 8.370 nan 0.000 0.569 138 M N 0.609 120.203 119.600 -0.009 0.000 2.065 138 M HA 0.072 4.551 4.480 -0.000 0.000 0.259 138 M C 1.926 178.127 176.300 -0.165 0.000 1.069 138 M CA 2.808 58.065 55.300 -0.071 0.000 1.110 138 M CB -0.938 31.638 32.600 -0.039 0.000 1.328 138 M HN 0.578 nan 8.290 nan 0.000 0.405 139 A N -0.188 122.528 122.820 -0.175 0.000 1.892 139 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 139 A C 2.363 179.709 177.584 -0.397 0.000 1.188 139 A CA 2.442 54.255 52.037 -0.373 0.000 0.631 139 A CB -1.622 17.017 19.000 -0.602 0.000 0.822 139 A HN 0.701 nan 8.150 nan 0.000 0.447 140 A N -1.543 121.082 122.820 -0.326 0.000 2.070 140 A HA -0.158 4.161 4.320 -0.000 0.000 0.220 140 A C 2.017 179.278 177.584 -0.540 0.000 1.159 140 A CA 1.931 53.544 52.037 -0.707 0.000 0.656 140 A CB -0.454 17.957 19.000 -0.981 0.000 0.800 140 A HN 0.543 nan 8.150 nan 0.000 0.453 141 Q N -0.437 119.148 119.800 -0.358 0.000 2.135 141 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 141 Q C 2.092 177.917 176.000 -0.290 0.000 0.981 141 Q CA 2.322 57.966 55.803 -0.265 0.000 0.856 141 Q CB -0.640 27.991 28.738 -0.178 0.000 0.902 141 Q HN 0.676 nan 8.270 nan 0.000 0.425 142 T N -0.825 113.490 114.554 -0.397 0.000 2.708 142 T HA -0.129 4.220 4.350 -0.000 0.000 0.266 142 T C 1.726 176.187 174.700 -0.398 0.000 1.037 142 T CA 1.716 63.567 62.100 -0.414 0.000 1.146 142 T CB -0.504 67.974 68.868 -0.649 0.000 0.865 142 T HN 0.350 nan 8.240 nan 0.000 0.435 143 T N 1.740 115.968 114.554 -0.542 0.000 2.777 143 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 143 T C 1.963 176.184 174.700 -0.798 0.000 1.040 143 T CA 0.944 62.618 62.100 -0.711 0.000 1.141 143 T CB -0.161 68.155 68.868 -0.921 0.000 0.868 143 T HN 0.318 nan 8.240 nan 0.000 0.444 144 K N 0.336 120.347 120.400 -0.649 0.000 2.044 144 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 144 K C 2.291 178.756 176.600 -0.227 0.000 1.049 144 K CA 1.554 57.563 56.287 -0.463 0.000 0.927 144 K CB -0.314 32.039 32.500 -0.245 0.000 0.713 144 K HN 0.404 nan 8.250 nan 0.000 0.443 145 H N 1.045 119.980 119.070 -0.225 0.000 2.389 145 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 145 H C 1.728 177.011 175.328 -0.075 0.000 1.081 145 H CA 1.536 57.516 56.048 -0.113 0.000 1.345 145 H CB 0.331 30.027 29.762 -0.110 0.000 1.393 145 H HN 0.181 nan 8.280 nan 0.000 0.520 146 K N -0.231 120.206 120.400 0.062 0.000 1.973 146 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 146 K C 2.154 178.854 176.600 0.167 0.000 1.047 146 K CA 1.551 57.899 56.287 0.101 0.000 0.937 146 K CB -0.260 32.272 32.500 0.052 0.000 0.721 146 K HN 0.270 nan 8.250 nan 0.000 0.440 147 W N 2.025 123.212 121.300 -0.188 0.000 2.424 147 W HA -0.097 4.563 4.660 -0.000 0.000 0.264 147 W C 1.718 178.216 176.519 -0.036 0.000 1.229 147 W CA 0.548 57.765 57.345 -0.212 0.000 1.208 147 W CB -0.716 28.393 29.460 -0.585 0.000 1.127 147 W HN 0.320 nan 8.180 nan 0.000 0.588 148 E N -0.058 120.239 120.200 0.162 0.000 2.015 148 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 148 E C 2.395 179.093 176.600 0.163 0.000 0.991 148 E CA 1.456 57.965 56.400 0.181 0.000 0.802 148 E CB -0.482 29.217 29.700 -0.001 0.000 0.759 148 E HN 0.097 nan 8.360 nan 0.000 0.447 149 A N 1.160 124.001 122.820 0.034 0.000 1.972 149 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 149 A C 2.211 179.775 177.584 -0.034 0.000 1.169 149 A CA 1.496 53.530 52.037 -0.005 0.000 0.635 149 A CB -0.390 18.610 19.000 -0.000 0.000 0.810 149 A HN 0.275 nan 8.150 nan 0.000 0.446 150 A N -2.183 120.666 122.820 0.049 0.000 2.235 150 A HA 0.157 4.477 4.320 -0.000 0.000 0.208 150 A C 0.783 178.435 177.584 0.113 0.000 1.172 150 A CA 0.772 52.825 52.037 0.026 0.000 0.786 150 A CB -0.893 18.130 19.000 0.037 0.000 0.804 150 A HN 0.742 nan 8.150 nan 0.000 0.479 151 H N -2.785 116.321 119.070 0.060 0.000 2.958 151 H HA -0.174 4.382 4.556 -0.000 0.000 0.274 151 H C 1.147 176.513 175.328 0.064 0.000 1.184 151 H CA 0.067 56.153 56.048 0.062 0.000 1.143 151 H CB -1.729 28.046 29.762 0.023 0.000 1.297 151 H HN 0.313 nan 8.280 nan 0.000 0.356 152 V N 0.012 120.040 119.914 0.190 0.000 2.324 152 V HA -0.381 3.739 4.120 -0.000 0.000 0.250 152 V C 2.709 178.891 176.094 0.148 0.000 1.060 152 V CA 2.141 64.483 62.300 0.070 0.000 1.042 152 V CB -0.907 30.839 31.823 -0.128 0.000 0.650 152 V HN 0.718 nan 8.190 nan 0.000 0.450 153 A N -0.090 122.909 122.820 0.297 0.000 1.869 153 A HA -0.358 3.962 4.320 -0.000 0.000 0.218 153 A C 2.113 179.670 177.584 -0.045 0.000 1.203 153 A CA 2.471 54.541 52.037 0.056 0.000 0.638 153 A CB -0.768 18.197 19.000 -0.058 0.000 0.831 153 A HN 0.563 nan 8.150 nan 0.000 0.450 154 E N -0.905 119.268 120.200 -0.047 0.000 2.086 154 E HA -0.282 4.068 4.350 -0.000 0.000 0.200 154 E C 2.232 178.804 176.600 -0.048 0.000 1.012 154 E CA 1.936 58.293 56.400 -0.071 0.000 0.812 154 E CB -0.222 29.427 29.700 -0.085 0.000 0.743 154 E HN 0.791 nan 8.360 nan 0.000 0.453 155 Q N -0.403 119.377 119.800 -0.033 0.000 1.993 155 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 155 Q C 1.954 177.928 176.000 -0.044 0.000 0.984 155 Q CA 1.061 56.840 55.803 -0.041 0.000 0.837 155 Q CB -0.092 28.606 28.738 -0.066 0.000 0.902 155 Q HN 0.192 nan 8.270 nan 0.000 0.423 156 L N 0.986 122.161 121.223 -0.080 0.000 2.021 156 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 156 L C 2.511 179.389 176.870 0.012 0.000 1.074 156 L CA 2.225 57.020 54.840 -0.074 0.000 0.760 156 L CB -1.318 40.660 42.059 -0.135 0.000 0.889 156 L HN 0.353 nan 8.230 nan 0.000 0.433 157 R N -0.303 120.173 120.500 -0.041 0.000 2.080 157 R HA -0.184 4.155 4.340 -0.000 0.000 0.236 157 R C 2.262 178.529 176.300 -0.054 0.000 1.137 157 R CA 1.836 57.899 56.100 -0.061 0.000 0.943 157 R CB -0.330 29.908 30.300 -0.103 0.000 0.846 157 R HN 0.313 nan 8.270 nan 0.000 0.431 158 A N 0.041 122.842 122.820 -0.032 0.000 1.892 158 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 158 A C 2.137 179.734 177.584 0.022 0.000 1.188 158 A CA 1.683 53.706 52.037 -0.023 0.000 0.631 158 A CB -1.070 17.929 19.000 -0.001 0.000 0.822 158 A HN 0.705 nan 8.150 nan 0.000 0.447 159 Y N 0.309 120.582 120.300 -0.045 0.000 2.133 159 Y HA -0.123 4.427 4.550 -0.000 0.000 0.287 159 Y C 1.969 177.894 175.900 0.042 0.000 1.134 159 Y CA 1.937 60.037 58.100 0.000 0.000 1.133 159 Y CB -0.319 38.121 38.460 -0.034 0.000 0.987 159 Y HN 0.203 nan 8.280 nan 0.000 0.502 160 L N 0.048 121.318 121.223 0.080 0.000 2.027 160 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 160 L C 2.407 179.258 176.870 -0.032 0.000 1.074 160 L CA 1.879 56.759 54.840 0.066 0.000 0.745 160 L CB -0.541 41.646 42.059 0.214 0.000 0.898 160 L HN 0.202 nan 8.230 nan 0.000 0.433 161 E N -0.572 119.484 120.200 -0.240 0.000 2.208 161 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 161 E C 1.736 178.146 176.600 -0.316 0.000 0.988 161 E CA 0.937 56.967 56.400 -0.617 0.000 0.828 161 E CB 0.099 29.401 29.700 -0.663 0.000 0.763 161 E HN 0.507 nan 8.360 nan 0.000 0.478 162 G N -1.127 107.566 108.800 -0.177 0.000 2.478 162 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.211 162 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.211 162 G C 1.362 176.218 174.900 -0.073 0.000 1.726 162 G CA 0.482 45.519 45.100 -0.104 0.000 0.725 162 G HN 0.104 nan 8.290 nan 0.000 0.654 163 T N 0.800 115.310 114.554 -0.073 0.000 2.624 163 T HA -0.296 4.054 4.350 -0.000 0.000 0.268 163 T C 2.306 176.995 174.700 -0.019 0.000 1.041 163 T CA 1.781 63.884 62.100 0.005 0.000 1.159 163 T CB -0.794 68.088 68.868 0.023 0.000 0.863 163 T HN 0.380 nan 8.240 nan 0.000 0.434 164 c N 0.970 119.342 118.600 -0.380 0.000 2.398 164 c HA -0.059 4.511 4.570 -0.000 0.000 0.276 164 c C 2.879 177.005 174.090 0.061 0.000 1.222 164 c CA 1.190 57.394 56.329 -0.208 0.000 1.746 164 c CB -1.325 41.045 42.510 -0.232 0.000 2.039 164 c HN 0.470 nan 8.230 nan 0.000 0.470 165 V N 0.757 120.702 119.914 0.051 0.000 2.548 165 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 165 V C 2.285 178.391 176.094 0.019 0.000 1.055 165 V CA 2.542 64.890 62.300 0.081 0.000 1.065 165 V CB -0.651 31.259 31.823 0.146 0.000 0.681 165 V HN 0.682 nan 8.190 nan 0.000 0.462 166 E N -0.870 119.322 120.200 -0.014 0.000 2.077 166 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 166 E C 1.864 178.310 176.600 -0.256 0.000 0.989 166 E CA 1.955 58.276 56.400 -0.131 0.000 0.800 166 E CB -0.253 29.342 29.700 -0.175 0.000 0.746 166 E HN 0.814 nan 8.360 nan 0.000 0.452 167 W N 0.599 121.786 121.300 -0.189 0.000 2.453 167 W HA -0.049 4.610 4.660 -0.000 0.000 0.289 167 W C 2.143 178.359 176.519 -0.506 0.000 1.215 167 W CA 0.103 57.210 57.345 -0.398 0.000 1.297 167 W CB -0.358 28.930 29.460 -0.286 0.000 1.113 167 W HN 0.105 nan 8.180 nan 0.000 0.551 168 L N 1.190 122.420 121.223 0.013 0.000 1.989 168 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 168 L C 2.386 179.103 176.870 -0.254 0.000 1.071 168 L CA 1.940 56.764 54.840 -0.027 0.000 0.749 168 L CB -0.958 41.107 42.059 0.010 0.000 0.890 168 L HN -0.079 nan 8.230 nan 0.000 0.431 169 R N -0.574 119.774 120.500 -0.253 0.000 2.112 169 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 169 R C 2.472 178.616 176.300 -0.260 0.000 1.137 169 R CA 2.131 58.069 56.100 -0.270 0.000 0.944 169 R CB -0.642 29.641 30.300 -0.027 0.000 0.857 169 R HN 0.466 nan 8.270 nan 0.000 0.435 170 R N 0.176 120.499 120.500 -0.294 0.000 2.080 170 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 170 R C 2.100 178.263 176.300 -0.228 0.000 1.137 170 R CA 1.930 57.849 56.100 -0.301 0.000 0.943 170 R CB -0.441 29.562 30.300 -0.496 0.000 0.846 170 R HN 0.206 nan 8.270 nan 0.000 0.431 171 Y N 1.138 121.304 120.300 -0.222 0.000 2.128 171 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 171 Y C 2.341 177.849 175.900 -0.654 0.000 1.154 171 Y CA 1.200 59.060 58.100 -0.401 0.000 1.149 171 Y CB -0.740 37.468 38.460 -0.421 0.000 0.976 171 Y HN 0.069 nan 8.280 nan 0.000 0.505 172 L N -0.322 120.618 121.223 -0.471 0.000 2.042 172 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 172 L C 2.307 178.963 176.870 -0.356 0.000 1.076 172 L CA 1.567 56.044 54.840 -0.605 0.000 0.749 172 L CB -0.503 40.925 42.059 -1.051 0.000 0.893 172 L HN 0.263 nan 8.230 nan 0.000 0.432 173 E N 0.048 120.130 120.200 -0.196 0.000 2.028 173 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 173 E C 1.932 178.490 176.600 -0.070 0.000 0.988 173 E CA 1.398 57.790 56.400 -0.013 0.000 0.799 173 E CB -0.137 29.591 29.700 0.047 0.000 0.755 173 E HN 0.543 nan 8.360 nan 0.000 0.447 174 N N -0.129 118.511 118.700 -0.101 0.000 2.166 174 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 174 N C 1.644 177.098 175.510 -0.094 0.000 1.019 174 N CA 0.791 53.818 53.050 -0.038 0.000 0.856 174 N CB -0.050 38.473 38.487 0.061 0.000 0.993 174 N HN 0.090 nan 8.380 nan 0.000 0.426 175 G N 1.065 109.636 108.800 -0.381 0.000 3.233 175 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.227 175 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.227 175 G C 1.130 175.839 174.900 -0.318 0.000 1.175 175 G CA -0.288 44.442 45.100 -0.616 0.000 0.781 175 G HN 0.190 nan 8.290 nan 0.000 0.542 176 K N 0.836 121.138 120.400 -0.163 0.000 2.052 176 K HA -0.266 4.054 4.320 -0.000 0.000 0.215 176 K C 2.141 178.725 176.600 -0.027 0.000 1.053 176 K CA 2.089 58.341 56.287 -0.059 0.000 0.934 176 K CB -0.059 32.444 32.500 0.005 0.000 0.717 176 K HN 0.274 nan 8.250 nan 0.000 0.450 177 E N -0.481 119.714 120.200 -0.010 0.000 2.130 177 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 177 E C 1.894 178.503 176.600 0.015 0.000 0.998 177 E CA 2.037 58.449 56.400 0.019 0.000 0.806 177 E CB -0.180 29.543 29.700 0.039 0.000 0.738 177 E HN 0.347 nan 8.360 nan 0.000 0.459 178 T N -0.599 113.952 114.554 -0.004 0.000 3.045 178 T HA 0.199 4.549 4.350 -0.000 0.000 0.239 178 T C 1.614 176.284 174.700 -0.050 0.000 1.008 178 T CA 0.029 62.123 62.100 -0.010 0.000 1.143 178 T CB 0.058 68.981 68.868 0.092 0.000 0.894 178 T HN -0.004 nan 8.240 nan 0.000 0.451 179 L N 1.031 122.206 121.223 -0.080 0.000 2.240 179 L HA 0.090 4.429 4.340 -0.000 0.000 0.211 179 L C 1.990 178.934 176.870 0.124 0.000 1.106 179 L CA 1.168 55.995 54.840 -0.021 0.000 0.793 179 L CB -0.244 41.677 42.059 -0.229 0.000 0.927 179 L HN 0.306 nan 8.230 nan 0.000 0.446 180 Q N 0.028 119.883 119.800 0.093 0.000 2.247 180 Q HA 0.082 4.422 4.340 -0.000 0.000 0.204 180 Q C 0.349 176.462 176.000 0.188 0.000 0.872 180 Q CA -0.264 55.653 55.803 0.190 0.000 0.951 180 Q CB 0.451 29.284 28.738 0.160 0.000 1.099 180 Q HN 0.442 nan 8.270 nan 0.000 0.501 181 R N 0.992 121.588 120.500 0.160 0.000 2.637 181 R HA 0.329 4.669 4.340 -0.000 0.000 0.269 181 R C -0.385 176.066 176.300 0.252 0.000 1.089 181 R CA 0.078 56.272 56.100 0.157 0.000 1.177 181 R CB 0.503 30.859 30.300 0.092 0.000 1.091 181 R HN -0.147 nan 8.270 nan 0.000 0.540 182 T N -0.743 113.951 114.554 0.233 0.000 2.881 182 T HA 0.249 4.599 4.350 -0.000 0.000 0.291 182 T C -1.208 173.678 174.700 0.310 0.000 0.990 182 T CA -1.101 61.178 62.100 0.299 0.000 0.976 182 T CB 1.500 70.483 68.868 0.191 0.000 0.970 182 T HN 0.521 nan 8.240 nan 0.000 0.438 183 D N 3.070 123.718 120.400 0.415 0.000 2.396 183 D HA 0.506 5.146 4.640 -0.000 0.000 0.225 183 D C 0.732 177.268 176.300 0.392 0.000 1.121 183 D CA -0.135 54.069 54.000 0.339 0.000 0.853 183 D CB 1.243 42.223 40.800 0.301 0.000 1.043 183 D HN 0.956 nan 8.370 nan 0.000 0.500 184 A N 4.226 127.228 122.820 0.302 0.000 2.587 184 A HA 0.193 4.513 4.320 -0.000 0.000 0.233 184 A C -2.079 175.587 177.584 0.136 0.000 1.049 184 A CA -0.549 51.636 52.037 0.245 0.000 0.754 184 A CB -0.317 18.785 19.000 0.170 0.000 0.977 184 A HN 0.297 nan 8.150 nan 0.000 0.509 185 P HA 0.222 nan 4.420 nan 0.000 0.271 185 P C -0.687 176.661 177.300 0.080 0.000 1.216 185 P CA 0.020 63.124 63.100 0.007 0.000 0.771 185 P CB 0.454 32.009 31.700 -0.242 0.000 0.864 186 K N 1.882 122.367 120.400 0.142 0.000 2.276 186 K HA 0.381 4.701 4.320 -0.000 0.000 0.285 186 K C 0.055 176.767 176.600 0.187 0.000 1.062 186 K CA -0.175 56.196 56.287 0.140 0.000 0.918 186 K CB 0.341 32.919 32.500 0.131 0.000 1.055 186 K HN 0.471 nan 8.250 nan 0.000 0.477 187 T N 1.111 115.765 114.554 0.166 0.000 2.856 187 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 187 T C -0.625 174.235 174.700 0.267 0.000 1.008 187 T CA -1.072 61.136 62.100 0.180 0.000 0.997 187 T CB 1.036 69.948 68.868 0.072 0.000 0.992 187 T HN 0.833 nan 8.240 nan 0.000 0.454 188 H N 0.078 119.246 119.070 0.163 0.000 2.948 188 H HA 0.712 5.268 4.556 -0.000 0.000 0.315 188 H C -1.405 174.092 175.328 0.282 0.000 1.360 188 H CA -1.370 54.775 56.048 0.162 0.000 1.125 188 H CB 1.690 31.511 29.762 0.098 0.000 1.844 188 H HN 0.731 nan 8.280 nan 0.000 0.529 189 M N 2.336 122.117 119.600 0.302 0.000 2.321 189 M HA 0.438 4.917 4.480 -0.000 0.000 0.315 189 M C -1.066 175.527 176.300 0.488 0.000 1.052 189 M CA -0.490 55.023 55.300 0.354 0.000 0.936 189 M CB 2.077 34.928 32.600 0.417 0.000 1.639 189 M HN 0.986 nan 8.290 nan 0.000 0.433 190 T N 0.375 115.130 114.554 0.335 0.000 2.950 190 T HA 0.597 4.946 4.350 -0.000 0.000 0.288 190 T C -1.060 173.495 174.700 -0.240 0.000 1.035 190 T CA -0.564 61.635 62.100 0.165 0.000 1.028 190 T CB 1.413 70.413 68.868 0.221 0.000 1.109 190 T HN 0.878 nan 8.240 nan 0.000 0.514 191 H N 0.197 118.832 119.070 -0.725 0.000 2.877 191 H HA 0.468 5.024 4.556 -0.000 0.000 0.347 191 H C -1.428 173.439 175.328 -0.769 0.000 1.042 191 H CA -0.806 54.698 56.048 -0.908 0.000 1.276 191 H CB 1.262 29.989 29.762 -1.725 0.000 1.681 191 H HN 0.733 nan 8.280 nan 0.000 0.521 192 H N 3.396 122.079 119.070 -0.645 0.000 2.609 192 H HA 0.409 4.965 4.556 -0.000 0.000 0.344 192 H C -0.658 174.344 175.328 -0.543 0.000 1.040 192 H CA -0.425 55.367 56.048 -0.428 0.000 1.216 192 H CB 1.897 31.512 29.762 -0.245 0.000 1.529 192 H HN 0.788 nan 8.280 nan 0.000 0.519 193 A N 3.768 126.443 122.820 -0.242 0.000 2.457 193 A HA 0.212 4.532 4.320 -0.000 0.000 0.298 193 A C 1.304 178.829 177.584 -0.098 0.000 1.288 193 A CA -0.407 51.525 52.037 -0.175 0.000 0.956 193 A CB -0.341 18.635 19.000 -0.041 0.000 1.135 193 A HN 0.576 nan 8.150 nan 0.000 0.535 194 V N 2.378 122.220 119.914 -0.119 0.000 2.490 194 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 194 V C 1.282 177.355 176.094 -0.036 0.000 1.061 194 V CA 1.954 64.206 62.300 -0.079 0.000 1.064 194 V CB -1.573 30.194 31.823 -0.094 0.000 0.670 194 V HN 1.108 nan 8.190 nan 0.000 0.461 195 S N -2.610 113.077 115.700 -0.022 0.000 2.671 195 S HA 0.228 4.698 4.470 -0.000 0.000 0.270 195 S C -0.167 174.419 174.600 -0.024 0.000 1.166 195 S CA -0.308 57.902 58.200 0.016 0.000 0.868 195 S CB 1.001 64.258 63.200 0.095 0.000 1.190 195 S HN 0.011 nan 8.310 nan 0.000 0.494 196 D N 0.137 120.483 120.400 -0.091 0.000 2.350 196 D HA 0.089 4.729 4.640 -0.000 0.000 0.216 196 D C 1.142 177.250 176.300 -0.321 0.000 0.968 196 D CA 1.349 55.194 54.000 -0.258 0.000 0.894 196 D CB -0.243 40.322 40.800 -0.392 0.000 0.909 196 D HN 0.642 nan 8.370 nan 0.000 0.520 197 H N -0.974 118.085 119.070 -0.018 0.000 2.681 197 H HA 0.343 4.899 4.556 -0.000 0.000 0.268 197 H C 0.308 175.617 175.328 -0.033 0.000 0.967 197 H CA 0.182 56.218 56.048 -0.019 0.000 1.233 197 H CB 1.029 30.778 29.762 -0.021 0.000 1.445 197 H HN -0.030 nan 8.280 nan 0.000 0.494 198 E N -0.155 120.076 120.200 0.052 0.000 2.416 198 E HA 0.739 5.089 4.350 -0.000 0.000 0.273 198 E C -1.311 175.225 176.600 -0.106 0.000 0.935 198 E CA -1.119 55.263 56.400 -0.029 0.000 0.784 198 E CB 2.888 32.566 29.700 -0.036 0.000 1.301 198 E HN 0.188 nan 8.360 nan 0.000 0.454 199 A N 0.875 123.585 122.820 -0.183 0.000 2.520 199 A HA 0.594 4.914 4.320 -0.000 0.000 0.298 199 A C -0.963 176.404 177.584 -0.363 0.000 1.051 199 A CA -0.693 51.153 52.037 -0.319 0.000 0.690 199 A CB 1.731 20.495 19.000 -0.392 0.000 1.281 199 A HN 0.412 nan 8.150 nan 0.000 0.402 200 T N 2.492 116.824 114.554 -0.370 0.000 2.799 200 T HA 0.556 4.906 4.350 -0.000 0.000 0.286 200 T C -0.307 174.168 174.700 -0.375 0.000 0.973 200 T CA -0.075 61.825 62.100 -0.332 0.000 1.035 200 T CB 0.435 69.168 68.868 -0.223 0.000 0.932 200 T HN 0.431 nan 8.240 nan 0.000 0.469 201 L N 3.596 124.594 121.223 -0.375 0.000 2.298 201 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 201 L C 0.321 177.164 176.870 -0.045 0.000 1.013 201 L CA -0.701 53.984 54.840 -0.258 0.000 0.824 201 L CB 1.345 43.231 42.059 -0.289 0.000 1.221 201 L HN 0.443 nan 8.230 nan 0.000 0.418 202 R N 2.930 123.434 120.500 0.007 0.000 2.387 202 R HA 0.435 4.775 4.340 -0.000 0.000 0.314 202 R C -1.289 175.037 176.300 0.042 0.000 0.958 202 R CA -0.403 55.673 56.100 -0.041 0.000 0.846 202 R CB 1.607 31.685 30.300 -0.370 0.000 1.147 202 R HN 0.644 nan 8.270 nan 0.000 0.447 203 c N 6.698 125.335 118.600 0.062 0.000 2.255 203 c HA 0.536 5.106 4.570 -0.000 0.000 0.326 203 c C -1.053 172.992 174.090 -0.076 0.000 1.258 203 c CA -0.608 55.721 56.329 0.000 0.000 1.676 203 c CB -0.618 41.782 42.510 -0.183 0.000 2.314 203 c HN 0.879 nan 8.230 nan 0.000 0.509 204 W N 3.913 125.127 121.300 -0.143 0.000 2.570 204 W HA 0.629 5.289 4.660 -0.000 0.000 0.337 204 W C -0.080 176.421 176.519 -0.029 0.000 1.067 204 W CA -0.487 56.813 57.345 -0.076 0.000 1.229 204 W CB 1.465 30.722 29.460 -0.338 0.000 1.355 204 W HN 0.826 nan 8.180 nan 0.000 0.555 205 A N 4.150 127.176 122.820 0.343 0.000 2.410 205 A HA 0.754 5.074 4.320 -0.000 0.000 0.289 205 A C -1.380 176.477 177.584 0.454 0.000 1.200 205 A CA -0.553 51.603 52.037 0.199 0.000 0.751 205 A CB 0.292 19.190 19.000 -0.169 0.000 1.161 205 A HN 0.670 nan 8.150 nan 0.000 0.459 206 L N 1.063 122.545 121.223 0.433 0.000 2.334 206 L HA 0.599 4.939 4.340 -0.000 0.000 0.272 206 L C 0.841 177.950 176.870 0.398 0.000 1.020 206 L CA -0.712 54.388 54.840 0.433 0.000 0.812 206 L CB 1.785 44.027 42.059 0.305 0.000 1.264 206 L HN 0.800 nan 8.230 nan 0.000 0.439 207 S N 1.402 117.266 115.700 0.274 0.000 3.783 207 S HA -0.187 4.283 4.470 -0.000 0.000 0.360 207 S C -0.443 174.300 174.600 0.238 0.000 1.006 207 S CA 0.692 58.994 58.200 0.170 0.000 1.115 207 S CB -1.292 61.995 63.200 0.144 0.000 0.893 207 S HN 0.542 nan 8.310 nan 0.000 0.475 208 F N -0.959 119.073 119.950 0.136 0.000 2.575 208 F HA 0.895 5.422 4.527 -0.000 0.000 0.330 208 F C -0.627 175.374 175.800 0.336 0.000 1.056 208 F CA -1.419 56.633 58.000 0.087 0.000 0.964 208 F CB 1.030 39.873 39.000 -0.263 0.000 1.258 208 F HN 0.074 nan 8.300 nan 0.000 0.484 209 Y N 2.268 122.799 120.300 0.385 0.000 2.424 209 Y HA 0.421 4.971 4.550 -0.000 0.000 0.323 209 Y C -2.897 173.308 175.900 0.509 0.000 1.174 209 Y CA -1.998 56.345 58.100 0.405 0.000 1.060 209 Y CB 2.275 40.898 38.460 0.272 0.000 1.314 209 Y HN 0.522 nan 8.280 nan 0.000 0.439 210 P HA 0.216 nan 4.420 nan 0.000 0.286 210 P C -0.169 177.062 177.300 -0.116 0.000 1.293 210 P CA 0.323 63.073 63.100 -0.583 0.000 0.770 210 P CB 0.928 32.351 31.700 -0.461 0.000 1.206 211 A N -1.268 121.280 122.820 -0.453 0.000 2.167 211 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 211 A C 1.087 178.622 177.584 -0.083 0.000 1.151 211 A CA 0.679 52.374 52.037 -0.570 0.000 0.735 211 A CB -0.990 17.206 19.000 -1.341 0.000 0.802 211 A HN 0.509 nan 8.150 nan 0.000 0.467 212 E N 0.384 120.557 120.200 -0.044 0.000 2.383 212 E HA 0.384 4.734 4.350 -0.000 0.000 0.257 212 E C -0.656 176.032 176.600 0.147 0.000 1.079 212 E CA 0.376 56.780 56.400 0.008 0.000 0.934 212 E CB -0.231 29.436 29.700 -0.054 0.000 0.978 212 E HN 0.454 nan 8.360 nan 0.000 0.462 213 I N 2.904 123.524 120.570 0.084 0.000 3.006 213 I HA 0.465 4.635 4.170 -0.000 0.000 0.306 213 I C -1.292 174.795 176.117 -0.050 0.000 1.250 213 I CA -0.368 60.933 61.300 0.001 0.000 0.996 213 I CB 2.348 40.218 38.000 -0.216 0.000 1.261 213 I HN 0.382 nan 8.210 nan 0.000 0.442 214 T N 6.791 121.301 114.554 -0.075 0.000 2.890 214 T HA 0.525 4.875 4.350 -0.000 0.000 0.295 214 T C -0.782 173.862 174.700 -0.093 0.000 0.993 214 T CA -0.413 61.646 62.100 -0.069 0.000 0.979 214 T CB 0.955 69.796 68.868 -0.046 0.000 0.967 214 T HN 0.305 nan 8.240 nan 0.000 0.441 215 L N 4.090 125.252 121.223 -0.102 0.000 2.298 215 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 215 L C 0.514 177.315 176.870 -0.115 0.000 1.013 215 L CA -0.785 53.971 54.840 -0.139 0.000 0.824 215 L CB 1.240 43.200 42.059 -0.164 0.000 1.221 215 L HN 0.733 nan 8.230 nan 0.000 0.418 216 T N -2.237 112.250 114.554 -0.112 0.000 2.924 216 T HA 0.556 4.906 4.350 -0.000 0.000 0.291 216 T C -0.995 173.662 174.700 -0.071 0.000 1.045 216 T CA -0.751 61.329 62.100 -0.032 0.000 1.015 216 T CB 1.615 70.496 68.868 0.021 0.000 1.103 216 T HN 0.357 nan 8.240 nan 0.000 0.496 217 W N 0.717 122.101 121.300 0.140 0.000 2.496 217 W HA 0.596 5.256 4.660 -0.000 0.000 0.327 217 W C 0.332 176.977 176.519 0.210 0.000 1.086 217 W CA -0.539 56.917 57.345 0.185 0.000 1.222 217 W CB 1.714 31.261 29.460 0.145 0.000 1.304 217 W HN 0.622 nan 8.180 nan 0.000 0.547 218 Q N 2.368 122.534 119.800 0.609 0.000 2.413 218 Q HA 0.501 4.840 4.340 -0.000 0.000 0.276 218 Q C -0.836 175.354 176.000 0.317 0.000 1.099 218 Q CA -1.208 54.830 55.803 0.391 0.000 0.814 218 Q CB 2.855 31.824 28.738 0.385 0.000 1.379 218 Q HN 0.317 nan 8.270 nan 0.000 0.436 219 R N 1.853 122.420 120.500 0.112 0.000 2.513 219 R HA 0.150 4.490 4.340 -0.000 0.000 0.301 219 R C -1.103 175.152 176.300 -0.075 0.000 0.968 219 R CA -0.167 55.857 56.100 -0.127 0.000 0.872 219 R CB 0.879 31.001 30.300 -0.297 0.000 1.177 219 R HN 0.771 nan 8.270 nan 0.000 0.444 220 D N 3.315 123.665 120.400 -0.083 0.000 2.702 220 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 220 D C 0.699 177.007 176.300 0.014 0.000 1.164 220 D CA 1.813 55.797 54.000 -0.028 0.000 0.638 220 D CB -0.871 39.902 40.800 -0.044 0.000 1.041 220 D HN 1.074 nan 8.370 nan 0.000 0.422 221 G N -0.265 108.569 108.800 0.058 0.000 2.153 221 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 221 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 221 G C 0.009 174.928 174.900 0.033 0.000 0.994 221 G CA 0.910 46.051 45.100 0.068 0.000 0.698 221 G HN 0.639 nan 8.290 nan 0.000 0.521 222 E N 0.517 120.736 120.200 0.032 0.000 2.256 222 E HA 0.613 4.963 4.350 -0.000 0.000 0.267 222 E C -0.563 176.063 176.600 0.044 0.000 0.892 222 E CA -1.311 55.100 56.400 0.020 0.000 0.775 222 E CB 1.081 30.786 29.700 0.008 0.000 1.207 222 E HN 0.081 nan 8.360 nan 0.000 0.420 223 D N 1.700 122.117 120.400 0.028 0.000 2.533 223 D HA -0.024 4.616 4.640 -0.000 0.000 0.236 223 D C -0.538 175.816 176.300 0.091 0.000 1.137 223 D CA 0.821 54.855 54.000 0.057 0.000 0.867 223 D CB 0.732 41.548 40.800 0.026 0.000 1.170 223 D HN 0.386 nan 8.370 nan 0.000 0.474 224 Q N 1.550 121.443 119.800 0.155 0.000 2.309 224 Q HA 0.255 4.595 4.340 -0.000 0.000 0.270 224 Q C -0.335 175.766 176.000 0.168 0.000 1.023 224 Q CA -0.445 55.457 55.803 0.165 0.000 0.758 224 Q CB 1.808 30.688 28.738 0.236 0.000 1.247 224 Q HN 0.283 nan 8.270 nan 0.000 0.455 225 T N 1.949 116.566 114.554 0.105 0.000 2.987 225 T HA 0.200 4.550 4.350 -0.000 0.000 0.248 225 T C -0.095 174.638 174.700 0.054 0.000 0.997 225 T CA 0.189 62.340 62.100 0.085 0.000 1.013 225 T CB 0.239 69.143 68.868 0.061 0.000 1.077 225 T HN 0.659 nan 8.240 nan 0.000 0.483 226 Q N 1.387 121.211 119.800 0.040 0.000 2.392 226 Q HA 0.059 4.399 4.340 -0.000 0.000 0.262 226 Q C -0.543 175.451 176.000 -0.010 0.000 1.003 226 Q CA 0.347 56.159 55.803 0.016 0.000 0.888 226 Q CB 0.366 29.114 28.738 0.017 0.000 1.260 226 Q HN 0.289 nan 8.270 nan 0.000 0.435 227 D N 1.447 121.829 120.400 -0.029 0.000 2.723 227 D HA -0.148 4.492 4.640 -0.000 0.000 0.236 227 D C -1.099 175.139 176.300 -0.105 0.000 1.138 227 D CA 1.116 55.074 54.000 -0.070 0.000 0.676 227 D CB -1.191 39.555 40.800 -0.090 0.000 1.069 227 D HN 0.361 nan 8.370 nan 0.000 0.430 228 T N 0.551 115.077 114.554 -0.047 0.000 2.841 228 T HA 0.351 4.701 4.350 -0.000 0.000 0.285 228 T C -0.526 174.195 174.700 0.034 0.000 0.991 228 T CA -0.502 61.589 62.100 -0.016 0.000 0.966 228 T CB 2.358 71.264 68.868 0.064 0.000 0.962 228 T HN 0.062 nan 8.240 nan 0.000 0.438 229 E N 3.173 123.419 120.200 0.077 0.000 2.195 229 E HA 0.655 5.005 4.350 -0.000 0.000 0.271 229 E C -1.557 175.102 176.600 0.099 0.000 0.923 229 E CA -0.847 55.606 56.400 0.089 0.000 0.790 229 E CB 1.544 31.330 29.700 0.142 0.000 1.155 229 E HN 0.435 nan 8.360 nan 0.000 0.402 230 L N 4.994 126.182 121.223 -0.057 0.000 2.516 230 L HA 0.352 4.692 4.340 -0.000 0.000 0.267 230 L C -1.245 175.421 176.870 -0.340 0.000 0.957 230 L CA -0.740 54.003 54.840 -0.163 0.000 0.860 230 L CB 1.628 43.661 42.059 -0.043 0.000 1.265 230 L HN 0.347 nan 8.230 nan 0.000 0.403 231 V N 0.985 120.510 119.914 -0.648 0.000 2.785 231 V HA 0.513 4.633 4.120 -0.000 0.000 0.300 231 V C 0.428 176.312 176.094 -0.350 0.000 1.062 231 V CA -0.721 61.217 62.300 -0.604 0.000 1.029 231 V CB 1.092 32.317 31.823 -0.997 0.000 1.024 231 V HN 0.868 nan 8.190 nan 0.000 0.477 232 E N 1.411 121.469 120.200 -0.236 0.000 2.481 232 E HA 0.096 4.446 4.350 -0.000 0.000 0.263 232 E C 0.124 176.653 176.600 -0.117 0.000 0.992 232 E CA 0.187 56.499 56.400 -0.147 0.000 0.938 232 E CB 0.366 30.002 29.700 -0.107 0.000 0.933 232 E HN 0.867 nan 8.360 nan 0.000 0.453 233 T N 4.394 118.911 114.554 -0.063 0.000 2.908 233 T HA 0.038 4.388 4.350 -0.000 0.000 0.301 233 T C 0.185 174.912 174.700 0.045 0.000 1.019 233 T CA 0.239 62.349 62.100 0.016 0.000 1.152 233 T CB 0.074 68.930 68.868 -0.020 0.000 0.966 233 T HN 0.388 nan 8.240 nan 0.000 0.540 234 R N 3.065 123.646 120.500 0.135 0.000 2.711 234 R HA 0.564 4.904 4.340 -0.000 0.000 0.284 234 R C -3.152 173.305 176.300 0.262 0.000 0.968 234 R CA -2.617 53.579 56.100 0.160 0.000 0.924 234 R CB 0.983 31.342 30.300 0.099 0.000 1.162 234 R HN 0.265 nan 8.270 nan 0.000 0.465 235 P HA 0.050 nan 4.420 nan 0.000 0.276 235 P C 0.023 177.232 177.300 -0.151 0.000 1.243 235 P CA -0.016 63.000 63.100 -0.141 0.000 0.768 235 P CB 1.512 33.167 31.700 -0.074 0.000 0.856 236 A N 3.771 126.437 122.820 -0.258 0.000 2.014 236 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 236 A C 1.673 179.187 177.584 -0.117 0.000 1.163 236 A CA 1.450 53.412 52.037 -0.125 0.000 0.652 236 A CB -1.270 17.665 19.000 -0.109 0.000 0.808 236 A HN 0.680 nan 8.150 nan 0.000 0.449 237 G N -0.396 108.296 108.800 -0.180 0.000 2.148 237 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.203 237 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.203 237 G C 0.029 174.863 174.900 -0.110 0.000 0.993 237 G CA 0.700 45.725 45.100 -0.124 0.000 0.661 237 G HN 0.902 nan 8.290 nan 0.000 0.518 238 D N -0.821 119.500 120.400 -0.131 0.000 2.650 238 D HA 0.439 5.079 4.640 -0.000 0.000 0.265 238 D C 1.541 177.769 176.300 -0.120 0.000 1.339 238 D CA 0.306 54.247 54.000 -0.099 0.000 0.816 238 D CB -0.261 40.497 40.800 -0.070 0.000 1.091 238 D HN 1.458 nan 8.370 nan 0.000 0.483 239 G N 0.473 109.169 108.800 -0.172 0.000 2.225 239 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 239 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 239 G C 0.582 175.350 174.900 -0.220 0.000 0.988 239 G CA 0.726 45.725 45.100 -0.168 0.000 0.625 239 G HN 0.872 nan 8.290 nan 0.000 0.527 240 T N -1.707 112.685 114.554 -0.270 0.000 2.884 240 T HA 0.788 5.138 4.350 -0.000 0.000 0.277 240 T C -0.128 174.186 174.700 -0.643 0.000 0.976 240 T CA -0.617 61.346 62.100 -0.229 0.000 0.956 240 T CB 1.975 70.808 68.868 -0.058 0.000 1.113 240 T HN 0.454 nan 8.240 nan 0.000 0.554 241 F N -0.325 119.387 119.950 -0.395 0.000 2.620 241 F HA 0.575 5.102 4.527 -0.000 0.000 0.320 241 F C 0.171 175.597 175.800 -0.624 0.000 1.069 241 F CA -0.995 56.628 58.000 -0.629 0.000 0.953 241 F CB 2.546 40.972 39.000 -0.957 0.000 1.322 241 F HN 0.589 nan 8.300 nan 0.000 0.479 242 Q N 1.509 121.340 119.800 0.052 0.000 2.397 242 Q HA 0.616 4.956 4.340 -0.000 0.000 0.275 242 Q C -1.385 174.890 176.000 0.457 0.000 1.090 242 Q CA -1.285 54.760 55.803 0.403 0.000 0.809 242 Q CB 3.721 32.676 28.738 0.363 0.000 1.362 242 Q HN 0.453 nan 8.270 nan 0.000 0.431 243 K N 1.557 122.267 120.400 0.517 0.000 2.536 243 K HA 0.547 4.867 4.320 -0.000 0.000 0.269 243 K C -1.843 174.846 176.600 0.150 0.000 0.965 243 K CA -0.646 55.764 56.287 0.205 0.000 0.860 243 K CB 2.250 34.856 32.500 0.176 0.000 1.423 243 K HN 0.782 nan 8.250 nan 0.000 0.438 244 W N 0.294 121.522 121.300 -0.121 0.000 3.083 244 W HA 0.784 5.444 4.660 -0.000 0.000 0.333 244 W C -1.956 174.442 176.519 -0.202 0.000 1.217 244 W CA -1.063 56.098 57.345 -0.307 0.000 1.170 244 W CB 1.216 30.172 29.460 -0.840 0.000 1.437 244 W HN 0.656 nan 8.180 nan 0.000 0.557 245 A N 1.378 124.395 122.820 0.330 0.000 2.393 245 A HA 0.899 5.219 4.320 -0.000 0.000 0.306 245 A C -1.324 176.664 177.584 0.673 0.000 1.050 245 A CA -0.515 51.773 52.037 0.417 0.000 0.724 245 A CB 1.382 20.499 19.000 0.194 0.000 1.248 245 A HN 1.319 nan 8.150 nan 0.000 0.424 246 A N 1.149 124.328 122.820 0.599 0.000 2.435 246 A HA 0.838 5.158 4.320 -0.000 0.000 0.304 246 A C -0.522 176.962 177.584 -0.166 0.000 1.064 246 A CA -0.363 51.828 52.037 0.256 0.000 0.727 246 A CB 1.434 20.472 19.000 0.064 0.000 1.284 246 A HN 2.016 nan 8.150 nan 0.000 0.415 247 V N -0.073 119.449 119.914 -0.654 0.000 2.864 247 V HA 0.846 4.966 4.120 -0.000 0.000 0.314 247 V C 0.177 175.940 176.094 -0.551 0.000 1.073 247 V CA -0.783 61.084 62.300 -0.722 0.000 0.956 247 V CB 1.038 32.185 31.823 -1.127 0.000 1.023 247 V HN 1.502 nan 8.190 nan 0.000 0.435 248 V N 2.176 121.850 119.914 -0.400 0.000 2.481 248 V HA 0.939 5.059 4.120 -0.000 0.000 0.286 248 V C -0.033 175.834 176.094 -0.378 0.000 1.042 248 V CA -0.203 61.893 62.300 -0.340 0.000 0.928 248 V CB 1.195 32.892 31.823 -0.210 0.000 0.986 248 V HN 1.814 nan 8.190 nan 0.000 0.462 249 V N 2.058 121.751 119.914 -0.368 0.000 2.925 249 V HA 0.791 4.911 4.120 -0.000 0.000 0.311 249 V C -2.846 173.174 176.094 -0.124 0.000 1.104 249 V CA -2.387 59.718 62.300 -0.325 0.000 0.954 249 V CB 1.938 33.358 31.823 -0.671 0.000 1.022 249 V HN 0.821 nan 8.190 nan 0.000 0.427 250 P HA 0.176 nan 4.420 nan 0.000 0.267 250 P C 0.166 177.488 177.300 0.036 0.000 1.205 250 P CA 0.398 63.515 63.100 0.027 0.000 0.765 250 P CB 0.576 32.312 31.700 0.059 0.000 0.828 251 S N 2.306 118.021 115.700 0.026 0.000 2.642 251 S HA 0.209 4.678 4.470 -0.000 0.000 0.308 251 S C 1.678 176.313 174.600 0.059 0.000 1.255 251 S CA 1.219 59.440 58.200 0.035 0.000 1.057 251 S CB -0.733 62.475 63.200 0.013 0.000 0.785 251 S HN 0.935 nan 8.310 nan 0.000 0.500 252 G N 2.670 111.519 108.800 0.082 0.000 2.199 252 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.254 252 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.254 252 G C 0.371 175.335 174.900 0.105 0.000 0.982 252 G CA 0.366 45.518 45.100 0.086 0.000 0.632 252 G HN 0.682 nan 8.290 nan 0.000 0.529 253 Q N -0.510 119.369 119.800 0.131 0.000 2.171 253 Q HA 0.268 4.608 4.340 -0.000 0.000 0.218 253 Q C 1.666 177.832 176.000 0.278 0.000 0.822 253 Q CA 0.274 56.180 55.803 0.171 0.000 0.987 253 Q CB 0.430 29.275 28.738 0.178 0.000 1.144 253 Q HN 0.593 nan 8.270 nan 0.000 0.494 254 E N 1.098 121.445 120.200 0.245 0.000 2.147 254 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 254 E C 1.735 178.556 176.600 0.368 0.000 1.005 254 E CA 1.145 57.719 56.400 0.290 0.000 0.810 254 E CB 0.101 29.941 29.700 0.234 0.000 0.736 254 E HN 0.173 nan 8.360 nan 0.000 0.460 255 Q N 0.158 120.119 119.800 0.268 0.000 2.291 255 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 255 Q C 1.773 177.869 176.000 0.160 0.000 0.976 255 Q CA 1.022 56.950 55.803 0.208 0.000 0.875 255 Q CB -0.070 28.749 28.738 0.135 0.000 0.927 255 Q HN 0.346 nan 8.270 nan 0.000 0.450 256 R N -0.689 119.876 120.500 0.108 0.000 2.235 256 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 256 R C 0.136 176.370 176.300 -0.110 0.000 1.059 256 R CA 0.299 56.355 56.100 -0.073 0.000 0.997 256 R CB -0.023 30.106 30.300 -0.285 0.000 0.884 256 R HN 0.250 nan 8.270 nan 0.000 0.462 257 Y N 1.053 121.442 120.300 0.149 0.000 2.323 257 Y HA 0.192 4.742 4.550 -0.000 0.000 0.331 257 Y C 0.860 176.953 175.900 0.323 0.000 1.092 257 Y CA -0.456 57.783 58.100 0.233 0.000 1.150 257 Y CB 1.593 40.141 38.460 0.146 0.000 1.200 257 Y HN -0.101 nan 8.280 nan 0.000 0.472 258 T N -0.555 114.294 114.554 0.491 0.000 2.893 258 T HA 0.486 4.835 4.350 -0.000 0.000 0.293 258 T C -1.075 173.635 174.700 0.017 0.000 1.027 258 T CA -0.894 61.331 62.100 0.209 0.000 0.988 258 T CB 1.170 70.038 68.868 0.001 0.000 1.043 258 T HN 0.802 nan 8.240 nan 0.000 0.461 259 c N 4.087 122.458 118.600 -0.381 0.000 2.355 259 c HA 0.641 5.211 4.570 -0.000 0.000 0.332 259 c C -0.438 173.283 174.090 -0.616 0.000 1.255 259 c CA -0.372 55.498 56.329 -0.765 0.000 1.792 259 c CB -0.602 41.320 42.510 -0.979 0.000 2.300 259 c HN 1.007 nan 8.230 nan 0.000 0.515 260 H N 4.461 123.357 119.070 -0.289 0.000 2.539 260 H HA 0.481 5.037 4.556 -0.000 0.000 0.332 260 H C -0.788 174.439 175.328 -0.168 0.000 1.031 260 H CA -0.349 55.603 56.048 -0.159 0.000 1.206 260 H CB 1.722 31.428 29.762 -0.094 0.000 1.446 260 H HN 0.495 nan 8.280 nan 0.000 0.496 261 V N 4.244 124.133 119.914 -0.042 0.000 2.417 261 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 261 V C -0.165 175.909 176.094 -0.033 0.000 1.024 261 V CA -0.644 61.609 62.300 -0.078 0.000 0.861 261 V CB 1.807 33.566 31.823 -0.106 0.000 0.985 261 V HN 0.735 nan 8.190 nan 0.000 0.436 262 Q N 3.777 123.555 119.800 -0.038 0.000 2.353 262 Q HA 0.613 4.953 4.340 -0.000 0.000 0.268 262 Q C -1.004 175.014 176.000 0.031 0.000 1.045 262 Q CA -0.573 55.227 55.803 -0.004 0.000 0.811 262 Q CB 2.581 31.312 28.738 -0.012 0.000 1.305 262 Q HN 0.857 nan 8.270 nan 0.000 0.447 263 H N 1.270 120.299 119.070 -0.069 0.000 3.112 263 H HA 0.056 4.612 4.556 -0.000 0.000 0.347 263 H C -0.216 175.105 175.328 -0.011 0.000 1.188 263 H CA -0.228 55.785 56.048 -0.058 0.000 1.240 263 H CB 1.981 31.688 29.762 -0.092 0.000 1.920 263 H HN 0.890 nan 8.280 nan 0.000 0.535 264 E N 2.550 122.436 120.200 -0.524 0.000 2.160 264 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 264 E C 1.553 178.019 176.600 -0.224 0.000 0.991 264 E CA 1.397 57.593 56.400 -0.341 0.000 0.810 264 E CB -0.207 29.289 29.700 -0.339 0.000 0.742 264 E HN 0.815 nan 8.360 nan 0.000 0.466 265 G N 0.659 109.305 108.800 -0.257 0.000 2.509 265 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.218 265 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.218 265 G C 0.746 175.728 174.900 0.138 0.000 1.124 265 G CA 0.099 45.270 45.100 0.119 0.000 0.776 265 G HN 0.084 nan 8.290 nan 0.000 0.547 266 L N 0.697 121.990 121.223 0.115 0.000 2.275 266 L HA 0.293 4.633 4.340 -0.000 0.000 0.288 266 L C -1.217 175.680 176.870 0.046 0.000 1.046 266 L CA -1.869 53.022 54.840 0.086 0.000 0.805 266 L CB 2.202 44.310 42.059 0.083 0.000 1.193 266 L HN -0.081 nan 8.230 nan 0.000 0.426 267 P HA -0.051 nan 4.420 nan 0.000 0.216 267 P C -0.375 176.938 177.300 0.021 0.000 1.153 267 P CA 1.255 64.371 63.100 0.027 0.000 0.844 267 P CB 0.280 31.997 31.700 0.028 0.000 0.787 268 K N -0.846 119.569 120.400 0.025 0.000 2.375 268 K HA 0.463 4.783 4.320 -0.000 0.000 0.249 268 K C -2.798 173.818 176.600 0.027 0.000 0.942 268 K CA -2.475 53.825 56.287 0.022 0.000 0.806 268 K CB 0.935 33.448 32.500 0.022 0.000 1.227 268 K HN -0.178 nan 8.250 nan 0.000 0.430 269 P HA 0.175 nan 4.420 nan 0.000 0.269 269 P C -0.381 176.939 177.300 0.034 0.000 1.209 269 P CA -0.200 62.919 63.100 0.032 0.000 0.776 269 P CB 0.442 32.165 31.700 0.038 0.000 0.876 270 L N 1.600 122.833 121.223 0.017 0.000 2.379 270 L HA 0.468 4.808 4.340 -0.000 0.000 0.269 270 L C 0.453 177.301 176.870 -0.037 0.000 1.084 270 L CA -0.184 54.653 54.840 -0.005 0.000 0.802 270 L CB 0.864 42.912 42.059 -0.018 0.000 1.175 270 L HN 0.292 nan 8.230 nan 0.000 0.448 271 T N 2.978 117.491 114.554 -0.069 0.000 2.815 271 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 271 T C -0.514 174.101 174.700 -0.142 0.000 1.000 271 T CA -0.506 61.481 62.100 -0.188 0.000 0.958 271 T CB 1.060 69.858 68.868 -0.117 0.000 0.944 271 T HN 0.158 nan 8.240 nan 0.000 0.442 272 L N 2.563 123.680 121.223 -0.178 0.000 2.334 272 L HA 0.732 5.072 4.340 -0.000 0.000 0.276 272 L C 0.196 177.060 176.870 -0.009 0.000 1.014 272 L CA -0.871 53.930 54.840 -0.065 0.000 0.815 272 L CB 1.625 43.668 42.059 -0.027 0.000 1.268 272 L HN 0.429 nan 8.230 nan 0.000 0.428 273 R N 1.701 122.246 120.500 0.074 0.000 2.628 273 R HA 0.222 4.562 4.340 -0.000 0.000 0.288 273 R C -1.116 175.325 176.300 0.234 0.000 0.980 273 R CA -0.688 55.513 56.100 0.167 0.000 0.891 273 R CB 1.557 31.925 30.300 0.113 0.000 1.188 273 R HN 0.823 nan 8.270 nan 0.000 0.450 274 W N 5.870 127.246 121.300 0.128 0.000 2.534 274 W HA -0.091 4.569 4.660 -0.000 0.000 0.340 274 W C -0.629 175.919 176.519 0.047 0.000 1.352 274 W CA 0.686 58.088 57.345 0.096 0.000 1.305 274 W CB 0.453 29.977 29.460 0.106 0.000 1.299 274 W HN 0.580 nan 8.180 nan 0.000 0.572 275 E N 9.415 129.300 120.200 -0.525 0.000 2.028 275 E HA 0.185 4.535 4.350 -0.000 0.000 0.266 275 E C -1.537 174.346 176.600 -1.195 0.000 0.962 275 E CA -1.717 54.300 56.400 -0.638 0.000 0.784 275 E CB 0.575 30.069 29.700 -0.342 0.000 1.114 275 E HN 0.257 nan 8.360 nan 0.000 0.414 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.509 63.100 -0.986 0.000 0.800 276 P CB 0.000 31.479 31.700 -0.368 0.000 0.726