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 3o4l_1_A 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.779 174.900 -0.202 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 2 S N 0.479 116.042 115.700 -0.229 0.000 2.593 2 S HA 0.619 5.093 4.470 0.006 0.000 0.269 2 S C -0.600 173.705 174.600 -0.491 0.000 1.334 2 S CA -0.210 57.856 58.200 -0.222 0.000 1.015 2 S CB 0.417 63.547 63.200 -0.117 0.000 0.912 2 S HN 0.496 nan 8.310 nan 0.000 0.541 3 H N 0.114 119.152 119.070 -0.052 0.000 2.928 3 H HA 0.653 5.213 4.556 0.006 0.000 0.371 3 H C -0.616 174.673 175.328 -0.065 0.000 1.186 3 H CA -0.628 55.372 56.048 -0.080 0.000 1.134 3 H CB 2.012 31.661 29.762 -0.189 0.000 1.824 3 H HN 0.713 nan 8.280 nan 0.000 0.554 4 S N 1.185 116.945 115.700 0.099 0.000 2.550 4 S HA 0.531 5.005 4.470 0.006 0.000 0.270 4 S C -0.861 173.800 174.600 0.102 0.000 1.145 4 S CA -0.996 57.252 58.200 0.079 0.000 0.852 4 S CB 2.576 65.809 63.200 0.054 0.000 1.119 4 S HN 0.602 nan 8.310 nan 0.000 0.465 5 M N 2.494 122.167 119.600 0.123 0.000 2.253 5 M HA 0.606 5.089 4.480 0.006 0.000 0.314 5 M C -1.463 174.902 176.300 0.108 0.000 1.019 5 M CA -0.334 55.056 55.300 0.151 0.000 0.932 5 M CB 1.431 34.164 32.600 0.221 0.000 1.606 5 M HN 0.872 nan 8.290 nan 0.000 0.430 6 R N 3.755 124.259 120.500 0.006 0.000 2.673 6 R HA 0.467 4.810 4.340 0.006 0.000 0.281 6 R C -2.051 173.991 176.300 -0.431 0.000 0.991 6 R CA -0.746 55.236 56.100 -0.196 0.000 0.896 6 R CB 2.173 32.291 30.300 -0.304 0.000 1.201 6 R HN 0.663 nan 8.270 nan 0.000 0.457 7 Y N 1.364 121.365 120.300 -0.500 0.000 2.364 7 Y HA 0.437 4.991 4.550 0.006 0.000 0.340 7 Y C -0.497 174.806 175.900 -0.995 0.000 0.975 7 Y CA -0.624 57.072 58.100 -0.673 0.000 1.089 7 Y CB 1.497 39.497 38.460 -0.767 0.000 1.192 7 Y HN 0.392 nan 8.280 nan 0.000 0.454 8 F N 3.781 123.429 119.950 -0.502 0.000 2.444 8 F HA 0.554 5.084 4.527 0.006 0.000 0.342 8 F C -0.981 174.419 175.800 -0.667 0.000 1.121 8 F CA -1.002 56.759 58.000 -0.399 0.000 0.997 8 F CB 0.896 39.801 39.000 -0.160 0.000 1.130 8 F HN 0.229 nan 8.300 nan 0.000 0.454 9 F N 0.694 120.691 119.950 0.078 0.000 2.520 9 F HA 0.663 5.194 4.527 0.006 0.000 0.322 9 F C -0.094 175.645 175.800 -0.103 0.000 1.103 9 F CA -0.856 57.088 58.000 -0.094 0.000 0.926 9 F CB 2.310 41.278 39.000 -0.054 0.000 1.154 9 F HN 0.213 nan 8.300 nan 0.000 0.453 10 T N 1.161 115.690 114.554 -0.042 0.000 2.881 10 T HA 0.415 4.769 4.350 0.006 0.000 0.291 10 T C -0.974 173.729 174.700 0.005 0.000 0.990 10 T CA -0.801 61.298 62.100 -0.003 0.000 0.976 10 T CB 1.582 70.440 68.868 -0.016 0.000 0.970 10 T HN 0.507 nan 8.240 nan 0.000 0.438 11 S N 2.565 118.328 115.700 0.106 0.000 2.552 11 S HA 0.667 5.141 4.470 0.006 0.000 0.314 11 S C -0.734 173.973 174.600 0.179 0.000 1.099 11 S CA -0.518 57.808 58.200 0.209 0.000 1.070 11 S CB 0.535 63.916 63.200 0.303 0.000 0.998 11 S HN 0.502 nan 8.310 nan 0.000 0.474 12 V N 5.165 125.169 119.914 0.151 0.000 2.378 12 V HA 0.469 4.593 4.120 0.006 0.000 0.288 12 V C 0.296 176.460 176.094 0.116 0.000 1.016 12 V CA -0.886 61.483 62.300 0.115 0.000 0.840 12 V CB 1.533 33.396 31.823 0.067 0.000 0.994 12 V HN 0.976 nan 8.190 nan 0.000 0.431 13 S N 5.287 121.062 115.700 0.126 0.000 2.564 13 S HA 0.459 4.933 4.470 0.006 0.000 0.278 13 S C 0.068 174.708 174.600 0.068 0.000 1.333 13 S CA -0.540 57.728 58.200 0.113 0.000 1.048 13 S CB 0.553 63.844 63.200 0.150 0.000 0.900 13 S HN 0.717 nan 8.310 nan 0.000 0.505 14 R N 1.848 122.383 120.500 0.059 0.000 2.629 14 R HA 0.293 4.637 4.340 0.006 0.000 0.277 14 R C -2.991 173.329 176.300 0.033 0.000 1.637 14 R CA -1.749 54.373 56.100 0.036 0.000 1.663 14 R CB 0.797 31.117 30.300 0.033 0.000 1.228 14 R HN 0.476 nan 8.270 nan 0.000 0.632 15 P HA -0.070 nan 4.420 nan 0.000 0.260 15 P C 0.986 178.300 177.300 0.022 0.000 1.185 15 P CA 1.281 64.401 63.100 0.033 0.000 0.763 15 P CB 0.769 32.489 31.700 0.035 0.000 0.776 16 G N 4.080 112.893 108.800 0.023 0.000 2.458 16 G HA2 -0.372 3.591 3.960 0.006 0.000 0.237 16 G HA3 -0.372 3.591 3.960 0.006 0.000 0.237 16 G C 1.009 175.918 174.900 0.015 0.000 1.113 16 G CA -0.050 45.060 45.100 0.017 0.000 0.655 16 G HN 0.537 nan 8.290 nan 0.000 0.513 17 R N 1.354 121.863 120.500 0.015 0.000 2.449 17 R HA 0.486 4.829 4.340 0.006 0.000 0.262 17 R C 1.207 177.517 176.300 0.018 0.000 1.006 17 R CA 0.805 56.913 56.100 0.013 0.000 1.104 17 R CB -0.103 30.203 30.300 0.009 0.000 1.206 17 R HN 1.454 nan 8.270 nan 0.000 0.538 18 G N 0.778 109.592 108.800 0.022 0.000 2.422 18 G HA2 -0.210 3.754 3.960 0.006 0.000 0.607 18 G HA3 -0.210 3.754 3.960 0.006 0.000 0.607 18 G C -1.256 173.666 174.900 0.036 0.000 1.270 18 G CA -1.015 44.101 45.100 0.026 0.000 0.992 18 G HN 0.196 nan 8.290 nan 0.000 0.499 19 E N 1.316 121.540 120.200 0.041 0.000 2.398 19 E HA 0.488 4.841 4.350 0.006 0.000 0.263 19 E C -1.493 175.149 176.600 0.070 0.000 1.046 19 E CA -0.691 55.741 56.400 0.053 0.000 0.908 19 E CB 0.522 30.256 29.700 0.055 0.000 0.963 19 E HN 0.407 nan 8.360 nan 0.000 0.431 20 P HA 0.054 nan 4.420 nan 0.000 0.269 20 P C -0.858 176.529 177.300 0.145 0.000 1.209 20 P CA -0.193 62.975 63.100 0.114 0.000 0.776 20 P CB 0.578 32.357 31.700 0.132 0.000 0.876 21 R N 2.329 122.911 120.500 0.137 0.000 2.389 21 R HA 0.373 4.716 4.340 0.006 0.000 0.295 21 R C -1.372 175.071 176.300 0.239 0.000 1.075 21 R CA -0.093 56.092 56.100 0.142 0.000 1.005 21 R CB -0.779 29.567 30.300 0.077 0.000 0.987 21 R HN 0.423 nan 8.270 nan 0.000 0.452 22 F N 6.065 126.074 119.950 0.098 0.000 2.539 22 F HA 0.538 5.069 4.527 0.006 0.000 0.328 22 F C -1.271 174.624 175.800 0.158 0.000 1.148 22 F CA -0.953 57.139 58.000 0.154 0.000 0.940 22 F CB 1.032 40.175 39.000 0.240 0.000 1.194 22 F HN 0.427 nan 8.300 nan 0.000 0.438 23 I N 5.702 125.978 120.570 -0.491 0.000 2.466 23 I HA 0.675 4.849 4.170 0.006 0.000 0.289 23 I C -0.770 175.015 176.117 -0.553 0.000 1.026 23 I CA -0.903 60.164 61.300 -0.388 0.000 1.078 23 I CB 1.909 39.787 38.000 -0.202 0.000 1.249 23 I HN 0.736 nan 8.210 nan 0.000 0.429 24 A N 6.503 129.116 122.820 -0.346 0.000 2.330 24 A HA 0.861 5.185 4.320 0.006 0.000 0.313 24 A C -1.006 176.457 177.584 -0.202 0.000 1.124 24 A CA -0.494 51.362 52.037 -0.301 0.000 0.774 24 A CB 1.447 20.428 19.000 -0.030 0.000 1.198 24 A HN 0.426 nan 8.150 nan 0.000 0.465 25 V N 1.305 121.069 119.914 -0.249 0.000 2.735 25 V HA 0.825 4.948 4.120 0.006 0.000 0.310 25 V C 0.561 176.551 176.094 -0.173 0.000 1.061 25 V CA -0.207 61.979 62.300 -0.189 0.000 0.913 25 V CB 2.284 34.041 31.823 -0.110 0.000 1.005 25 V HN 1.225 nan 8.190 nan 0.000 0.428 26 G N 1.897 110.445 108.800 -0.420 0.000 2.513 26 G HA2 0.712 4.676 3.960 0.006 0.000 0.317 26 G HA3 0.712 4.676 3.960 0.006 0.000 0.317 26 G C -1.928 172.655 174.900 -0.529 0.000 1.277 26 G CA -0.327 44.353 45.100 -0.700 0.000 0.955 26 G HN 0.436 nan 8.290 nan 0.000 0.484 27 Y N 0.031 120.303 120.300 -0.047 0.000 2.576 27 Y HA 0.612 5.166 4.550 0.006 0.000 0.346 27 Y C -0.214 175.891 175.900 0.343 0.000 1.018 27 Y CA -0.873 57.392 58.100 0.274 0.000 1.050 27 Y CB 3.048 41.657 38.460 0.248 0.000 1.280 27 Y HN 0.379 nan 8.280 nan 0.000 0.474 28 V N 2.126 122.344 119.914 0.507 0.000 2.488 28 V HA 0.238 4.362 4.120 0.006 0.000 0.293 28 V C -1.278 175.001 176.094 0.309 0.000 1.027 28 V CA -1.259 61.208 62.300 0.279 0.000 0.862 28 V CB 1.274 33.148 31.823 0.084 0.000 1.008 28 V HN 0.878 nan 8.190 nan 0.000 0.428 29 D N 4.345 124.891 120.400 0.243 0.000 2.904 29 D HA -0.174 4.469 4.640 0.006 0.000 0.231 29 D C 0.612 177.090 176.300 0.295 0.000 1.185 29 D CA 1.463 55.597 54.000 0.223 0.000 0.783 29 D CB -0.652 40.308 40.800 0.267 0.000 0.961 29 D HN 0.914 nan 8.370 nan 0.000 0.409 30 D N -2.465 118.096 120.400 0.268 0.000 2.880 30 D HA -0.185 4.458 4.640 0.006 0.000 0.198 30 D C 0.015 176.670 176.300 0.591 0.000 1.059 30 D CA 1.878 56.070 54.000 0.320 0.000 1.019 30 D CB -1.268 39.631 40.800 0.166 0.000 1.112 30 D HN 0.463 nan 8.370 nan 0.000 0.424 31 T N 0.979 115.890 114.554 0.595 0.000 2.758 31 T HA 0.302 4.656 4.350 0.006 0.000 0.285 31 T C 0.088 175.008 174.700 0.367 0.000 0.981 31 T CA -0.509 61.888 62.100 0.496 0.000 0.965 31 T CB 1.917 71.063 68.868 0.464 0.000 0.927 31 T HN 0.082 nan 8.240 nan 0.000 0.448 32 Q N 2.905 122.727 119.800 0.038 0.000 2.297 32 Q HA 0.242 4.586 4.340 0.006 0.000 0.267 32 Q C -0.019 175.872 176.000 -0.181 0.000 1.006 32 Q CA -0.159 55.361 55.803 -0.472 0.000 0.896 32 Q CB 0.293 28.649 28.738 -0.637 0.000 1.186 32 Q HN 0.832 nan 8.270 nan 0.000 0.392 33 F N 3.167 122.892 119.950 -0.376 0.000 2.711 33 F HA 0.294 4.824 4.527 0.006 0.000 0.296 33 F C -0.263 175.354 175.800 -0.305 0.000 1.096 33 F CA -0.225 57.505 58.000 -0.449 0.000 1.280 33 F CB 0.216 38.840 39.000 -0.627 0.000 1.060 33 F HN 0.223 nan 8.300 nan 0.000 0.608 34 V N -0.713 118.705 119.914 -0.826 0.000 3.141 34 V HA 0.743 4.867 4.120 0.006 0.000 0.312 34 V C -0.943 174.952 176.094 -0.331 0.000 1.157 34 V CA -1.079 60.947 62.300 -0.456 0.000 1.041 34 V CB 1.903 33.461 31.823 -0.442 0.000 1.071 34 V HN 0.498 nan 8.190 nan 0.000 0.441 35 R N 0.949 121.370 120.500 -0.131 0.000 2.634 35 R HA 0.593 4.937 4.340 0.006 0.000 0.263 35 R C -2.802 173.537 176.300 0.064 0.000 1.060 35 R CA -0.421 55.624 56.100 -0.091 0.000 0.898 35 R CB 2.440 32.662 30.300 -0.129 0.000 1.253 35 R HN 0.958 nan 8.270 nan 0.000 0.461 36 F N 3.091 122.986 119.950 -0.092 0.000 2.588 36 F HA 0.413 4.943 4.527 0.006 0.000 0.314 36 F C -1.715 174.059 175.800 -0.044 0.000 1.134 36 F CA -0.581 57.404 58.000 -0.025 0.000 0.961 36 F CB 1.868 40.901 39.000 0.056 0.000 1.239 36 F HN 0.500 nan 8.300 nan 0.000 0.448 37 D N 2.815 122.708 120.400 -0.844 0.000 2.757 37 D HA 0.209 4.853 4.640 0.006 0.000 0.249 37 D C 0.523 176.360 176.300 -0.771 0.000 1.168 37 D CA -0.057 53.598 54.000 -0.575 0.000 0.870 37 D CB 2.315 42.925 40.800 -0.318 0.000 1.411 37 D HN 0.549 nan 8.370 nan 0.000 0.525 38 S N 2.472 117.976 115.700 -0.326 0.000 2.442 38 S HA -0.157 4.317 4.470 0.006 0.000 0.236 38 S C 0.845 175.391 174.600 -0.089 0.000 1.007 38 S CA 0.852 59.007 58.200 -0.074 0.000 0.965 38 S CB 0.088 63.425 63.200 0.229 0.000 0.773 38 S HN 0.415 nan 8.310 nan 0.000 0.504 39 D N 1.906 122.237 120.400 -0.116 0.000 2.350 39 D HA 0.429 5.073 4.640 0.006 0.000 0.213 39 D C 0.898 177.134 176.300 -0.106 0.000 1.031 39 D CA 0.524 54.477 54.000 -0.079 0.000 0.861 39 D CB -0.035 40.730 40.800 -0.058 0.000 0.926 39 D HN 0.584 nan 8.370 nan 0.000 0.520 40 A N 0.370 123.085 122.820 -0.176 0.000 2.346 40 A HA 0.542 4.866 4.320 0.006 0.000 0.252 40 A C 1.329 178.846 177.584 -0.113 0.000 1.089 40 A CA 0.325 52.267 52.037 -0.158 0.000 0.797 40 A CB 0.591 19.460 19.000 -0.218 0.000 1.047 40 A HN 0.127 nan 8.150 nan 0.000 0.494 41 A N -0.134 122.638 122.820 -0.081 0.000 2.147 41 A HA 0.177 4.501 4.320 0.006 0.000 0.211 41 A C 2.173 179.739 177.584 -0.029 0.000 1.160 41 A CA 1.325 53.335 52.037 -0.046 0.000 0.781 41 A CB -0.695 18.282 19.000 -0.038 0.000 0.842 41 A HN 1.447 nan 8.150 nan 0.000 0.475 42 S N -1.390 114.285 115.700 -0.041 0.000 2.387 42 S HA -0.120 4.353 4.470 0.006 0.000 0.226 42 S C 0.913 175.544 174.600 0.050 0.000 1.026 42 S CA 1.020 59.215 58.200 -0.009 0.000 0.972 42 S CB -0.209 62.974 63.200 -0.028 0.000 0.814 42 S HN 0.467 nan 8.310 nan 0.000 0.477 43 Q N 0.498 120.337 119.800 0.066 0.000 2.494 43 Q HA -0.138 4.206 4.340 0.006 0.000 0.272 43 Q C -0.589 175.664 176.000 0.422 0.000 1.145 43 Q CA 1.043 57.000 55.803 0.256 0.000 0.943 43 Q CB -1.672 27.180 28.738 0.189 0.000 1.338 43 Q HN 0.802 nan 8.270 nan 0.000 0.492 44 R N -0.902 119.813 120.500 0.358 0.000 2.836 44 R HA 0.636 4.980 4.340 0.006 0.000 0.269 44 R C -0.073 176.466 176.300 0.399 0.000 1.010 44 R CA -1.312 54.980 56.100 0.320 0.000 0.930 44 R CB 0.733 31.126 30.300 0.155 0.000 1.218 44 R HN 0.064 nan 8.270 nan 0.000 0.473 45 M N 1.854 121.655 119.600 0.334 0.000 2.219 45 M HA 0.099 4.582 4.480 0.006 0.000 0.353 45 M C -0.664 175.796 176.300 0.266 0.000 1.304 45 M CA 1.044 56.545 55.300 0.335 0.000 1.115 45 M CB 0.452 33.217 32.600 0.275 0.000 1.664 45 M HN 0.401 nan 8.290 nan 0.000 0.459 46 E N 6.156 126.439 120.200 0.138 0.000 2.244 46 E HA 0.542 4.896 4.350 0.006 0.000 0.266 46 E C -2.544 174.042 176.600 -0.024 0.000 0.914 46 E CA -2.153 54.198 56.400 -0.082 0.000 0.794 46 E CB 1.136 30.769 29.700 -0.112 0.000 1.210 46 E HN 0.459 nan 8.360 nan 0.000 0.414 47 P HA 0.207 nan 4.420 nan 0.000 0.279 47 P C -0.252 176.985 177.300 -0.106 0.000 1.239 47 P CA -0.409 62.691 63.100 -0.000 0.000 0.789 47 P CB 1.088 32.746 31.700 -0.071 0.000 0.933 48 R N 0.616 121.032 120.500 -0.139 0.000 2.549 48 R HA 0.486 4.830 4.340 0.006 0.000 0.361 48 R C -0.175 175.992 176.300 -0.220 0.000 0.969 48 R CA -0.225 55.767 56.100 -0.180 0.000 1.158 48 R CB 0.809 30.985 30.300 -0.207 0.000 1.456 48 R HN 0.570 nan 8.270 nan 0.000 0.540 49 A N 0.962 123.590 122.820 -0.319 0.000 2.427 49 A HA 0.597 4.921 4.320 0.006 0.000 0.298 49 A C -2.289 174.976 177.584 -0.531 0.000 1.036 49 A CA -1.210 50.525 52.037 -0.503 0.000 0.701 49 A CB 1.930 20.385 19.000 -0.907 0.000 1.250 49 A HN -0.190 nan 8.150 nan 0.000 0.412 50 P HA -0.151 nan 4.420 nan 0.000 0.216 50 P C 1.338 178.593 177.300 -0.076 0.000 1.150 50 P CA 1.571 64.589 63.100 -0.138 0.000 0.837 50 P CB -0.064 31.626 31.700 -0.015 0.000 0.786 51 W N -1.291 120.036 121.300 0.046 0.000 2.825 51 W HA 0.099 4.762 4.660 0.006 0.000 0.243 51 W C 1.024 177.578 176.519 0.059 0.000 1.293 51 W CA -0.165 57.207 57.345 0.045 0.000 1.403 51 W CB -1.221 28.253 29.460 0.023 0.000 1.134 51 W HN -0.075 nan 8.180 nan 0.000 0.666 52 I N 1.758 122.204 120.570 -0.206 0.000 3.428 52 I HA -0.046 4.128 4.170 0.006 0.000 0.286 52 I C 2.038 178.283 176.117 0.214 0.000 1.287 52 I CA 0.873 62.145 61.300 -0.047 0.000 1.396 52 I CB -0.344 37.562 38.000 -0.157 0.000 1.062 52 I HN -0.202 nan 8.210 nan 0.000 0.471 53 E N 0.233 120.547 120.200 0.190 0.000 2.427 53 E HA -0.094 4.259 4.350 0.006 0.000 0.196 53 E C 1.606 178.340 176.600 0.224 0.000 1.028 53 E CA 0.275 56.823 56.400 0.246 0.000 0.864 53 E CB 0.056 29.832 29.700 0.127 0.000 0.813 53 E HN 0.561 nan 8.360 nan 0.000 0.514 54 Q N 0.482 120.397 119.800 0.191 0.000 2.369 54 Q HA -0.042 4.302 4.340 0.006 0.000 0.206 54 Q C 0.373 176.454 176.000 0.135 0.000 0.963 54 Q CA 0.622 56.520 55.803 0.158 0.000 0.894 54 Q CB 0.072 28.908 28.738 0.164 0.000 0.965 54 Q HN 0.236 nan 8.270 nan 0.000 0.475 55 E N 0.756 121.020 120.200 0.106 0.000 2.354 55 E HA 0.285 4.638 4.350 0.006 0.000 0.269 55 E C 0.349 177.073 176.600 0.207 0.000 1.036 55 E CA -0.013 56.387 56.400 0.000 0.000 0.876 55 E CB 0.635 30.017 29.700 -0.530 0.000 1.009 55 E HN 0.134 nan 8.360 nan 0.000 0.416 56 G N 2.236 111.155 108.800 0.198 0.000 2.621 56 G HA2 0.180 4.143 3.960 0.006 0.000 0.271 56 G HA3 0.180 4.143 3.960 0.006 0.000 0.271 56 G C -1.486 173.646 174.900 0.387 0.000 1.236 56 G CA -0.899 44.358 45.100 0.262 0.000 0.958 56 G HN 0.313 nan 8.290 nan 0.000 0.512 57 P HA -0.055 nan 4.420 nan 0.000 0.222 57 P C 0.930 178.420 177.300 0.316 0.000 1.147 57 P CA 1.051 64.390 63.100 0.398 0.000 0.790 57 P CB 0.308 32.150 31.700 0.237 0.000 0.780 58 E N -0.625 119.717 120.200 0.235 0.000 2.110 58 E HA -0.206 4.148 4.350 0.006 0.000 0.193 58 E C 2.075 178.778 176.600 0.171 0.000 0.988 58 E CA 1.006 57.514 56.400 0.180 0.000 0.804 58 E CB -1.402 28.393 29.700 0.158 0.000 0.745 58 E HN 0.340 nan 8.360 nan 0.000 0.458 59 Y N -0.515 119.807 120.300 0.038 0.000 2.224 59 Y HA -0.214 4.339 4.550 0.006 0.000 0.289 59 Y C 1.369 177.134 175.900 -0.226 0.000 1.146 59 Y CA 1.434 59.466 58.100 -0.114 0.000 1.182 59 Y CB -0.220 38.093 38.460 -0.245 0.000 0.983 59 Y HN 0.051 nan 8.280 nan 0.000 0.524 60 W N 0.644 121.993 121.300 0.082 0.000 2.476 60 W HA -0.074 4.590 4.660 0.006 0.000 0.281 60 W C 2.121 178.602 176.519 -0.065 0.000 1.230 60 W CA 0.871 58.197 57.345 -0.031 0.000 1.287 60 W CB -0.313 29.196 29.460 0.081 0.000 1.108 60 W HN -0.005 nan 8.180 nan 0.000 0.567 61 D N -0.150 120.350 120.400 0.167 0.000 2.097 61 D HA -0.142 4.501 4.640 0.006 0.000 0.195 61 D C 2.383 178.686 176.300 0.006 0.000 0.989 61 D CA 1.919 55.973 54.000 0.091 0.000 0.827 61 D CB -1.061 39.794 40.800 0.092 0.000 0.966 61 D HN 0.231 nan 8.370 nan 0.000 0.456 62 G N 1.195 109.967 108.800 -0.047 0.000 2.433 62 G HA2 -0.241 3.722 3.960 0.006 0.000 0.216 62 G HA3 -0.241 3.722 3.960 0.006 0.000 0.216 62 G C 1.510 176.300 174.900 -0.183 0.000 1.186 62 G CA 0.537 45.581 45.100 -0.094 0.000 0.779 62 G HN 0.153 nan 8.290 nan 0.000 0.543 63 E N 0.450 120.442 120.200 -0.346 0.000 2.153 63 E HA -0.075 4.279 4.350 0.006 0.000 0.194 63 E C 2.716 179.198 176.600 -0.197 0.000 0.988 63 E CA 1.189 57.372 56.400 -0.361 0.000 0.811 63 E CB -0.698 28.673 29.700 -0.548 0.000 0.746 63 E HN 0.344 nan 8.360 nan 0.000 0.466 64 T N 1.151 115.645 114.554 -0.100 0.000 2.737 64 T HA -0.090 4.264 4.350 0.006 0.000 0.265 64 T C 1.970 176.596 174.700 -0.123 0.000 1.038 64 T CA 1.019 63.076 62.100 -0.071 0.000 1.144 64 T CB -0.051 68.836 68.868 0.033 0.000 0.866 64 T HN 0.141 nan 8.240 nan 0.000 0.434 65 R N 1.015 121.466 120.500 -0.081 0.000 2.070 65 R HA -0.039 4.304 4.340 0.006 0.000 0.233 65 R C 2.613 178.863 176.300 -0.082 0.000 1.137 65 R CA 1.340 57.398 56.100 -0.069 0.000 0.945 65 R CB -0.179 30.098 30.300 -0.039 0.000 0.845 65 R HN 0.369 nan 8.270 nan 0.000 0.430 66 K N 0.189 120.538 120.400 -0.085 0.000 2.063 66 K HA -0.125 4.199 4.320 0.006 0.000 0.208 66 K C 2.087 178.677 176.600 -0.017 0.000 1.048 66 K CA 1.328 57.593 56.287 -0.038 0.000 0.928 66 K CB -0.364 32.088 32.500 -0.081 0.000 0.713 66 K HN 0.036 nan 8.250 nan 0.000 0.442 67 V N 1.804 121.607 119.914 -0.184 0.000 2.626 67 V HA -0.214 3.909 4.120 0.006 0.000 0.252 67 V C 1.734 177.681 176.094 -0.245 0.000 1.067 67 V CA 1.688 63.852 62.300 -0.227 0.000 1.081 67 V CB -0.212 31.408 31.823 -0.338 0.000 0.686 67 V HN 0.257 nan 8.190 nan 0.000 0.468 68 K N -0.092 120.140 120.400 -0.280 0.000 2.155 68 K HA 0.010 4.333 4.320 0.006 0.000 0.203 68 K C 2.235 178.734 176.600 -0.168 0.000 1.052 68 K CA 1.189 57.325 56.287 -0.250 0.000 0.948 68 K CB -0.310 32.089 32.500 -0.170 0.000 0.728 68 K HN 0.545 nan 8.250 nan 0.000 0.448 69 A N 1.317 124.081 122.820 -0.093 0.000 1.902 69 A HA -0.183 4.140 4.320 0.006 0.000 0.217 69 A C 1.811 179.310 177.584 -0.141 0.000 1.181 69 A CA 1.259 53.238 52.037 -0.096 0.000 0.623 69 A CB -0.727 18.234 19.000 -0.065 0.000 0.818 69 A HN 0.308 nan 8.150 nan 0.000 0.443 70 H N -1.016 117.928 119.070 -0.209 0.000 2.321 70 H HA -0.112 4.448 4.556 0.006 0.000 0.300 70 H C 2.694 177.811 175.328 -0.351 0.000 1.087 70 H CA 1.574 57.503 56.048 -0.198 0.000 1.319 70 H CB -0.140 29.586 29.762 -0.060 0.000 1.379 70 H HN 0.585 nan 8.280 nan 0.000 0.501 71 S N 0.525 115.873 115.700 -0.586 0.000 2.359 71 S HA -0.241 4.233 4.470 0.006 0.000 0.224 71 S C 2.228 176.561 174.600 -0.446 0.000 1.035 71 S CA 1.839 59.376 58.200 -1.105 0.000 1.018 71 S CB -0.116 62.609 63.200 -0.792 0.000 0.876 71 S HN 0.311 nan 8.310 nan 0.000 0.448 72 Q N 0.651 120.289 119.800 -0.271 0.000 2.135 72 Q HA -0.078 4.265 4.340 0.006 0.000 0.204 72 Q C 2.018 177.926 176.000 -0.154 0.000 0.981 72 Q CA 2.488 58.193 55.803 -0.163 0.000 0.856 72 Q CB -1.131 27.530 28.738 -0.129 0.000 0.902 72 Q HN 0.585 nan 8.270 nan 0.000 0.425 73 T N -0.601 113.829 114.554 -0.206 0.000 2.737 73 T HA -0.133 4.221 4.350 0.006 0.000 0.265 73 T C 1.191 175.760 174.700 -0.219 0.000 1.038 73 T CA 1.714 63.670 62.100 -0.240 0.000 1.144 73 T CB -0.381 68.271 68.868 -0.361 0.000 0.866 73 T HN 0.531 nan 8.240 nan 0.000 0.434 74 H N 0.201 119.224 119.070 -0.079 0.000 2.462 74 H HA 0.174 4.734 4.556 0.006 0.000 0.292 74 H C 2.420 177.759 175.328 0.017 0.000 1.049 74 H CA 0.823 56.891 56.048 0.034 0.000 1.334 74 H CB 0.040 29.902 29.762 0.167 0.000 1.404 74 H HN 0.140 nan 8.280 nan 0.000 0.544 75 R N 0.649 121.185 120.500 0.060 0.000 2.091 75 R HA -0.131 4.213 4.340 0.006 0.000 0.238 75 R C 1.585 177.892 176.300 0.012 0.000 1.136 75 R CA 1.624 57.747 56.100 0.038 0.000 0.959 75 R CB -0.230 30.065 30.300 -0.009 0.000 0.856 75 R HN 0.199 nan 8.270 nan 0.000 0.437 76 V N 1.341 121.237 119.914 -0.030 0.000 2.407 76 V HA -0.166 3.958 4.120 0.006 0.000 0.245 76 V C 1.705 177.749 176.094 -0.084 0.000 1.041 76 V CA 1.778 64.043 62.300 -0.059 0.000 1.040 76 V CB -0.461 31.315 31.823 -0.078 0.000 0.671 76 V HN 0.336 nan 8.190 nan 0.000 0.455 77 D N 0.625 120.976 120.400 -0.082 0.000 2.154 77 D HA -0.229 4.414 4.640 0.006 0.000 0.190 77 D C 2.143 178.361 176.300 -0.137 0.000 1.003 77 D CA 1.534 55.460 54.000 -0.123 0.000 0.849 77 D CB -0.476 40.286 40.800 -0.063 0.000 0.942 77 D HN 0.316 nan 8.370 nan 0.000 0.446 78 L N 0.567 121.777 121.223 -0.022 0.000 2.021 78 L HA -0.211 4.133 4.340 0.006 0.000 0.215 78 L C 2.622 179.453 176.870 -0.064 0.000 1.074 78 L CA 1.752 56.597 54.840 0.009 0.000 0.760 78 L CB -0.802 41.319 42.059 0.103 0.000 0.889 78 L HN 0.136 nan 8.230 nan 0.000 0.433 79 G N -1.026 107.729 108.800 -0.075 0.000 2.418 79 G HA2 -0.302 3.661 3.960 0.006 0.000 0.217 79 G HA3 -0.302 3.661 3.960 0.006 0.000 0.217 79 G C 1.693 176.472 174.900 -0.201 0.000 1.158 79 G CA 1.294 46.334 45.100 -0.099 0.000 0.771 79 G HN 0.468 nan 8.290 nan 0.000 0.545 80 T N -0.280 114.090 114.554 -0.305 0.000 2.857 80 T HA 0.057 4.411 4.350 0.006 0.000 0.266 80 T C 2.458 176.698 174.700 -0.767 0.000 1.048 80 T CA 1.043 62.809 62.100 -0.558 0.000 1.139 80 T CB -0.283 68.206 68.868 -0.631 0.000 0.874 80 T HN 0.180 nan 8.240 nan 0.000 0.455 81 L N 0.256 121.143 121.223 -0.560 0.000 2.056 81 L HA 0.056 4.399 4.340 0.006 0.000 0.207 81 L C 3.281 180.050 176.870 -0.167 0.000 1.078 81 L CA 1.415 55.989 54.840 -0.443 0.000 0.749 81 L CB -0.609 40.972 42.059 -0.797 0.000 0.901 81 L HN 0.236 nan 8.230 nan 0.000 0.433 82 R N 0.299 120.701 120.500 -0.165 0.000 2.117 82 R HA -0.173 4.170 4.340 0.006 0.000 0.243 82 R C 2.144 178.435 176.300 -0.015 0.000 1.143 82 R CA 1.597 57.658 56.100 -0.065 0.000 0.968 82 R CB -0.353 29.922 30.300 -0.041 0.000 0.863 82 R HN 0.445 nan 8.270 nan 0.000 0.444 83 G N -0.673 108.070 108.800 -0.094 0.000 2.404 83 G HA2 -0.226 3.738 3.960 0.006 0.000 0.213 83 G HA3 -0.226 3.738 3.960 0.006 0.000 0.213 83 G C 0.911 175.829 174.900 0.029 0.000 1.189 83 G CA 0.267 45.332 45.100 -0.059 0.000 0.796 83 G HN 0.262 nan 8.290 nan 0.000 0.532 84 Y N 0.158 120.386 120.300 -0.119 0.000 2.193 84 Y HA -0.118 4.435 4.550 0.006 0.000 0.285 84 Y C 2.175 177.910 175.900 -0.275 0.000 1.166 84 Y CA 0.457 58.415 58.100 -0.236 0.000 1.181 84 Y CB -0.790 37.450 38.460 -0.367 0.000 0.976 84 Y HN 0.321 nan 8.280 nan 0.000 0.520 85 Y N -0.506 119.867 120.300 0.121 0.000 2.466 85 Y HA 0.116 4.669 4.550 0.006 0.000 0.272 85 Y C 0.502 176.436 175.900 0.056 0.000 1.169 85 Y CA -0.219 57.933 58.100 0.087 0.000 1.285 85 Y CB -0.817 37.708 38.460 0.109 0.000 1.078 85 Y HN 0.167 nan 8.280 nan 0.000 0.523 86 N N 0.509 119.295 118.700 0.144 0.000 2.735 86 N HA -0.240 4.503 4.740 0.006 0.000 0.248 86 N C -0.557 175.015 175.510 0.103 0.000 1.083 86 N CA 0.313 53.420 53.050 0.096 0.000 0.703 86 N CB -0.958 37.578 38.487 0.080 0.000 1.005 86 N HN 0.495 nan 8.380 nan 0.000 0.550 87 Q N 0.074 119.939 119.800 0.108 0.000 2.260 87 Q HA 0.434 4.777 4.340 0.006 0.000 0.238 87 Q C 0.366 176.426 176.000 0.100 0.000 0.948 87 Q CA -0.510 55.355 55.803 0.104 0.000 0.895 87 Q CB 1.272 30.044 28.738 0.056 0.000 1.218 87 Q HN 0.240 nan 8.270 nan 0.000 0.470 88 S N 0.086 115.862 115.700 0.125 0.000 2.576 88 S HA -0.080 4.393 4.470 0.006 0.000 0.272 88 S C 0.734 175.411 174.600 0.128 0.000 1.352 88 S CA -0.030 58.234 58.200 0.107 0.000 1.021 88 S CB 0.717 63.974 63.200 0.094 0.000 0.887 88 S HN 0.752 nan 8.310 nan 0.000 0.542 89 E N 1.703 121.957 120.200 0.088 0.000 2.474 89 E HA 0.157 4.510 4.350 0.006 0.000 0.194 89 E C 1.520 178.168 176.600 0.079 0.000 1.041 89 E CA 0.522 56.973 56.400 0.084 0.000 0.874 89 E CB -0.181 29.551 29.700 0.052 0.000 0.914 89 E HN 0.722 nan 8.360 nan 0.000 0.498 90 A N 0.639 123.500 122.820 0.069 0.000 1.943 90 A HA 0.212 4.536 4.320 0.006 0.000 0.213 90 A C 1.469 179.067 177.584 0.023 0.000 1.181 90 A CA 0.695 52.756 52.037 0.041 0.000 0.653 90 A CB -0.402 18.615 19.000 0.029 0.000 0.833 90 A HN 0.263 nan 8.150 nan 0.000 0.451 91 G N -0.263 108.553 108.800 0.026 0.000 2.527 91 G HA2 0.396 4.359 3.960 0.006 0.000 0.248 91 G HA3 0.396 4.359 3.960 0.006 0.000 0.248 91 G C 0.005 174.791 174.900 -0.190 0.000 1.231 91 G CA 0.482 45.525 45.100 -0.095 0.000 0.838 91 G HN 0.318 nan 8.290 nan 0.000 0.570 92 S N 0.380 115.905 115.700 -0.292 0.000 2.525 92 S HA 0.549 5.023 4.470 0.006 0.000 0.278 92 S C -0.405 173.904 174.600 -0.485 0.000 1.234 92 S CA -0.649 57.411 58.200 -0.233 0.000 1.058 92 S CB 0.328 63.455 63.200 -0.121 0.000 0.983 92 S HN 0.639 nan 8.310 nan 0.000 0.495 93 H N 0.981 120.060 119.070 0.014 0.000 2.855 93 H HA 0.600 5.160 4.556 0.006 0.000 0.363 93 H C -0.590 174.748 175.328 0.016 0.000 1.185 93 H CA -0.649 55.378 56.048 -0.036 0.000 1.174 93 H CB 2.003 31.776 29.762 0.018 0.000 1.857 93 H HN 0.498 nan 8.280 nan 0.000 0.565 94 T N 1.522 116.126 114.554 0.083 0.000 2.879 94 T HA 0.420 4.774 4.350 0.006 0.000 0.290 94 T C -0.922 173.902 174.700 0.207 0.000 0.993 94 T CA -0.693 61.476 62.100 0.115 0.000 0.975 94 T CB 1.149 70.040 68.868 0.039 0.000 0.981 94 T HN 0.217 nan 8.240 nan 0.000 0.439 95 V N 3.911 123.994 119.914 0.283 0.000 2.459 95 V HA 0.486 4.610 4.120 0.006 0.000 0.295 95 V C -0.240 176.014 176.094 0.266 0.000 1.029 95 V CA -0.727 61.785 62.300 0.353 0.000 0.874 95 V CB 1.706 33.769 31.823 0.400 0.000 0.985 95 V HN 0.809 nan 8.190 nan 0.000 0.438 96 Q N 3.618 123.586 119.800 0.279 0.000 2.365 96 Q HA 0.703 5.046 4.340 0.006 0.000 0.269 96 Q C -0.694 175.447 176.000 0.235 0.000 1.061 96 Q CA -0.709 55.229 55.803 0.225 0.000 0.816 96 Q CB 3.093 31.945 28.738 0.189 0.000 1.325 96 Q HN 0.674 nan 8.270 nan 0.000 0.446 97 R N 2.488 123.116 120.500 0.214 0.000 2.698 97 R HA 0.638 4.982 4.340 0.006 0.000 0.275 97 R C -1.819 174.645 176.300 0.273 0.000 1.001 97 R CA -0.603 55.564 56.100 0.111 0.000 0.896 97 R CB 1.751 32.085 30.300 0.058 0.000 1.218 97 R HN 0.605 nan 8.270 nan 0.000 0.462 98 M N 4.853 124.582 119.600 0.215 0.000 2.284 98 M HA 0.286 4.769 4.480 0.006 0.000 0.281 98 M C -2.236 174.238 176.300 0.291 0.000 1.083 98 M CA -0.548 54.803 55.300 0.086 0.000 0.965 98 M CB 1.775 34.333 32.600 -0.071 0.000 1.717 98 M HN 0.721 nan 8.290 nan 0.000 0.479 99 Y N 2.012 122.455 120.300 0.237 0.000 2.588 99 Y HA 0.972 5.526 4.550 0.006 0.000 0.343 99 Y C -0.453 175.605 175.900 0.263 0.000 1.065 99 Y CA -0.413 57.881 58.100 0.323 0.000 1.038 99 Y CB 1.458 40.100 38.460 0.303 0.000 1.297 99 Y HN 0.926 nan 8.280 nan 0.000 0.467 100 G N -0.504 108.683 108.800 0.645 0.000 2.321 100 G HA2 0.491 4.454 3.960 0.006 0.000 0.296 100 G HA3 0.491 4.454 3.960 0.006 0.000 0.296 100 G C -1.657 173.565 174.900 0.537 0.000 1.287 100 G CA -0.417 44.996 45.100 0.522 0.000 0.846 100 G HN 1.616 nan 8.290 nan 0.000 0.508 101 c N -0.975 117.868 118.600 0.404 0.000 3.090 101 c HA 0.926 5.500 4.570 0.006 0.000 0.305 101 c C -1.311 172.915 174.090 0.225 0.000 1.292 101 c CA -1.145 55.400 56.329 0.359 0.000 1.482 101 c CB 1.697 44.408 42.510 0.336 0.000 1.897 101 c HN 0.746 nan 8.230 nan 0.000 0.469 102 D N 0.430 120.897 120.400 0.112 0.000 2.350 102 D HA 0.744 5.388 4.640 0.006 0.000 0.238 102 D C -0.495 175.751 176.300 -0.090 0.000 0.989 102 D CA -0.102 53.910 54.000 0.019 0.000 0.921 102 D CB 2.143 42.958 40.800 0.025 0.000 1.297 102 D HN 1.059 nan 8.370 nan 0.000 0.490 103 V N -2.033 117.849 119.914 -0.052 0.000 2.925 103 V HA 0.940 5.064 4.120 0.006 0.000 0.311 103 V C 0.384 176.481 176.094 0.004 0.000 1.104 103 V CA -0.837 61.438 62.300 -0.041 0.000 0.954 103 V CB 1.494 33.283 31.823 -0.057 0.000 1.022 103 V HN 0.525 nan 8.190 nan 0.000 0.427 104 G N 1.374 110.198 108.800 0.040 0.000 2.535 104 G HA2 0.429 4.392 3.960 0.006 0.000 0.282 104 G HA3 0.429 4.392 3.960 0.006 0.000 0.282 104 G C 0.814 175.824 174.900 0.183 0.000 1.350 104 G CA 0.135 45.275 45.100 0.068 0.000 1.039 104 G HN 1.025 nan 8.290 nan 0.000 0.509 105 S N 0.446 116.240 115.700 0.156 0.000 2.387 105 S HA -0.178 4.296 4.470 0.006 0.000 0.230 105 S C 1.948 176.714 174.600 0.278 0.000 1.035 105 S CA 1.889 60.220 58.200 0.219 0.000 1.014 105 S CB -0.290 62.976 63.200 0.110 0.000 0.836 105 S HN 0.809 nan 8.310 nan 0.000 0.466 106 D N -1.259 119.258 120.400 0.195 0.000 2.371 106 D HA -0.140 4.504 4.640 0.006 0.000 0.221 106 D C 0.018 176.495 176.300 0.296 0.000 0.986 106 D CA 0.165 54.256 54.000 0.152 0.000 0.899 106 D CB -0.473 40.382 40.800 0.093 0.000 0.902 106 D HN 0.473 nan 8.370 nan 0.000 0.530 107 W N 0.196 121.519 121.300 0.038 0.000 2.525 107 W HA -0.211 4.453 4.660 0.006 0.000 0.288 107 W C -0.003 176.539 176.519 0.038 0.000 1.125 107 W CA -0.478 56.889 57.345 0.036 0.000 0.538 107 W CB -2.242 27.221 29.460 0.005 0.000 2.165 107 W HN 0.008 nan 8.180 nan 0.000 1.258 108 R N 0.135 120.765 120.500 0.217 0.000 2.528 108 R HA 0.439 4.782 4.340 0.006 0.000 0.271 108 R C 0.421 176.808 176.300 0.145 0.000 1.056 108 R CA -0.942 55.258 56.100 0.166 0.000 1.117 108 R CB 0.316 30.695 30.300 0.133 0.000 1.085 108 R HN -0.117 nan 8.270 nan 0.000 0.530 109 F N 2.028 121.999 119.950 0.035 0.000 2.608 109 F HA -0.053 4.478 4.527 0.006 0.000 0.380 109 F C 0.436 176.251 175.800 0.024 0.000 1.083 109 F CA 0.580 58.593 58.000 0.021 0.000 1.266 109 F CB 0.415 39.418 39.000 0.005 0.000 1.076 109 F HN 0.369 nan 8.300 nan 0.000 0.574 110 L N 4.982 125.673 121.223 -0.888 0.000 2.541 110 L HA 0.332 4.675 4.340 0.006 0.000 0.187 110 L C 0.006 176.288 176.870 -0.981 0.000 1.098 110 L CA -0.004 54.450 54.840 -0.643 0.000 0.846 110 L CB 0.214 42.084 42.059 -0.315 0.000 1.151 110 L HN 0.785 nan 8.230 nan 0.000 0.492 111 R N -1.148 118.681 120.500 -1.118 0.000 2.690 111 R HA 0.533 4.876 4.340 0.006 0.000 0.269 111 R C -1.267 174.831 176.300 -0.338 0.000 1.037 111 R CA -0.527 55.142 56.100 -0.719 0.000 0.877 111 R CB 1.074 31.128 30.300 -0.409 0.000 1.255 111 R HN -0.013 nan 8.270 nan 0.000 0.467 112 G N 1.043 109.792 108.800 -0.085 0.000 2.481 112 G HA2 0.695 4.658 3.960 0.006 0.000 0.315 112 G HA3 0.695 4.658 3.960 0.006 0.000 0.315 112 G C -1.831 172.977 174.900 -0.153 0.000 1.231 112 G CA -0.670 44.506 45.100 0.127 0.000 0.968 112 G HN 0.369 nan 8.290 nan 0.000 0.482 113 Y N -0.613 119.838 120.300 0.252 0.000 2.545 113 Y HA 0.688 5.242 4.550 0.006 0.000 0.348 113 Y C -0.357 175.785 175.900 0.403 0.000 1.002 113 Y CA -0.983 57.276 58.100 0.265 0.000 1.039 113 Y CB 2.952 41.545 38.460 0.222 0.000 1.271 113 Y HN 0.730 nan 8.280 nan 0.000 0.467 114 H N 1.543 120.873 119.070 0.433 0.000 3.273 114 H HA 0.333 4.893 4.556 0.006 0.000 0.312 114 H C -1.765 173.859 175.328 0.493 0.000 1.301 114 H CA -0.929 55.386 56.048 0.445 0.000 1.578 114 H CB 0.793 30.788 29.762 0.388 0.000 2.161 114 H HN 0.733 nan 8.280 nan 0.000 0.399 115 Q N 3.525 123.495 119.800 0.285 0.000 2.418 115 Q HA 0.486 4.830 4.340 0.006 0.000 0.282 115 Q C -1.534 174.589 176.000 0.205 0.000 1.044 115 Q CA -1.128 54.856 55.803 0.302 0.000 0.813 115 Q CB 2.716 31.643 28.738 0.315 0.000 1.428 115 Q HN 0.409 nan 8.270 nan 0.000 0.402 116 Y N -0.260 120.212 120.300 0.286 0.000 2.562 116 Y HA 0.810 5.364 4.550 0.006 0.000 0.343 116 Y C -0.588 175.501 175.900 0.316 0.000 1.025 116 Y CA -0.913 57.375 58.100 0.313 0.000 1.082 116 Y CB 2.818 41.474 38.460 0.328 0.000 1.264 116 Y HN 0.860 nan 8.280 nan 0.000 0.478 117 A N 1.755 124.847 122.820 0.453 0.000 2.398 117 A HA 0.595 4.919 4.320 0.006 0.000 0.301 117 A C -2.436 175.373 177.584 0.376 0.000 1.041 117 A CA -0.580 51.679 52.037 0.370 0.000 0.711 117 A CB 0.806 19.962 19.000 0.259 0.000 1.240 117 A HN 0.622 nan 8.150 nan 0.000 0.420 118 Y N 1.942 122.349 120.300 0.178 0.000 2.328 118 Y HA 0.415 4.969 4.550 0.007 0.000 0.337 118 Y C -0.025 175.911 175.900 0.059 0.000 0.966 118 Y CA -0.830 57.317 58.100 0.078 0.000 1.136 118 Y CB 0.925 39.379 38.460 -0.009 0.000 1.170 118 Y HN 0.887 nan 8.280 nan 0.000 0.470 119 D N 4.576 124.759 120.400 -0.361 0.000 2.701 119 D HA -0.192 4.451 4.640 0.006 0.000 0.235 119 D C 1.130 177.367 176.300 -0.104 0.000 1.155 119 D CA 1.856 55.675 54.000 -0.302 0.000 0.649 119 D CB -1.148 39.369 40.800 -0.471 0.000 1.050 119 D HN 1.218 nan 8.370 nan 0.000 0.425 120 G N -0.061 108.735 108.800 -0.008 0.000 2.159 120 G HA2 -0.345 3.618 3.960 0.006 0.000 0.256 120 G HA3 -0.345 3.618 3.960 0.006 0.000 0.256 120 G C 0.201 175.139 174.900 0.063 0.000 0.977 120 G CA 0.787 45.906 45.100 0.032 0.000 0.652 120 G HN 0.742 nan 8.290 nan 0.000 0.531 121 K N 0.585 121.042 120.400 0.095 0.000 2.482 121 K HA 0.471 4.795 4.320 0.006 0.000 0.251 121 K C -1.011 175.713 176.600 0.205 0.000 0.936 121 K CA -0.877 55.484 56.287 0.124 0.000 0.791 121 K CB 1.417 33.970 32.500 0.087 0.000 1.213 121 K HN -0.092 nan 8.250 nan 0.000 0.428 122 D N 3.266 123.784 120.400 0.195 0.000 2.629 122 D HA -0.102 4.541 4.640 0.006 0.000 0.228 122 D C -0.011 176.469 176.300 0.300 0.000 1.127 122 D CA 0.684 54.828 54.000 0.240 0.000 0.855 122 D CB 0.316 41.224 40.800 0.180 0.000 1.180 122 D HN 0.576 nan 8.370 nan 0.000 0.484 123 Y N 2.535 122.958 120.300 0.206 0.000 2.891 123 Y HA 0.377 4.931 4.550 0.006 0.000 0.228 123 Y C 0.178 176.141 175.900 0.105 0.000 1.000 123 Y CA -0.043 58.161 58.100 0.173 0.000 1.491 123 Y CB 0.597 39.181 38.460 0.207 0.000 1.394 123 Y HN 0.424 nan 8.280 nan 0.000 0.477 124 I N 1.005 121.718 120.570 0.238 0.000 2.769 124 I HA 0.696 4.870 4.170 0.006 0.000 0.298 124 I C -1.740 174.607 176.117 0.383 0.000 1.128 124 I CA -1.052 60.321 61.300 0.123 0.000 1.031 124 I CB 2.060 39.993 38.000 -0.112 0.000 1.235 124 I HN 0.245 nan 8.210 nan 0.000 0.423 125 A N 6.322 129.391 122.820 0.414 0.000 2.486 125 A HA 0.619 4.942 4.320 0.006 0.000 0.300 125 A C -1.734 176.126 177.584 0.461 0.000 1.048 125 A CA -0.530 51.775 52.037 0.446 0.000 0.696 125 A CB 1.634 20.812 19.000 0.296 0.000 1.278 125 A HN 0.637 nan 8.150 nan 0.000 0.405 126 L N 1.785 123.202 121.223 0.324 0.000 2.360 126 L HA 0.349 4.693 4.340 0.006 0.000 0.276 126 L C 0.406 177.244 176.870 -0.053 0.000 1.121 126 L CA 0.365 55.118 54.840 -0.146 0.000 0.845 126 L CB 0.159 42.078 42.059 -0.234 0.000 1.143 126 L HN 0.686 nan 8.230 nan 0.000 0.452 127 K N 3.462 123.789 120.400 -0.121 0.000 2.319 127 K HA 0.000 4.324 4.320 0.006 0.000 0.265 127 K C 0.992 177.548 176.600 -0.072 0.000 1.000 127 K CA 0.174 56.428 56.287 -0.055 0.000 0.943 127 K CB 0.561 33.031 32.500 -0.050 0.000 0.950 127 K HN 0.725 nan 8.250 nan 0.000 0.485 128 E N 1.731 121.901 120.200 -0.051 0.000 2.147 128 E HA -0.301 4.053 4.350 0.006 0.000 0.199 128 E C 1.044 177.617 176.600 -0.044 0.000 1.005 128 E CA 2.130 58.489 56.400 -0.069 0.000 0.810 128 E CB 0.052 29.719 29.700 -0.055 0.000 0.736 128 E HN 0.675 nan 8.360 nan 0.000 0.460 129 D N 0.269 120.646 120.400 -0.039 0.000 2.350 129 D HA -0.198 4.446 4.640 0.006 0.000 0.216 129 D C 1.339 177.612 176.300 -0.045 0.000 0.968 129 D CA 0.819 54.803 54.000 -0.027 0.000 0.894 129 D CB -0.370 40.414 40.800 -0.027 0.000 0.909 129 D HN 0.497 nan 8.370 nan 0.000 0.520 130 L N -1.959 119.213 121.223 -0.084 0.000 4.696 130 L HA -0.277 4.067 4.340 0.006 0.000 0.425 130 L C 1.203 177.973 176.870 -0.168 0.000 1.115 130 L CA 0.597 55.361 54.840 -0.126 0.000 0.996 130 L CB -1.033 40.989 42.059 -0.061 0.000 2.077 130 L HN 0.155 nan 8.230 nan 0.000 0.792 131 R N -0.705 119.707 120.500 -0.147 0.000 2.195 131 R HA 0.327 4.670 4.340 0.006 0.000 0.197 131 R C 1.000 177.204 176.300 -0.160 0.000 0.990 131 R CA 0.995 57.027 56.100 -0.114 0.000 1.048 131 R CB 0.500 30.770 30.300 -0.049 0.000 0.997 131 R HN 0.323 nan 8.270 nan 0.000 0.502 132 S N -0.909 114.660 115.700 -0.218 0.000 2.671 132 S HA 0.599 5.073 4.470 0.006 0.000 0.299 132 S C -1.694 172.699 174.600 -0.344 0.000 1.116 132 S CA -0.734 57.353 58.200 -0.188 0.000 0.912 132 S CB 0.911 64.093 63.200 -0.031 0.000 1.130 132 S HN 0.157 nan 8.310 nan 0.000 0.501 133 W N 0.677 122.016 121.300 0.066 0.000 2.627 133 W HA 0.521 5.185 4.660 0.006 0.000 0.339 133 W C -0.345 176.182 176.519 0.013 0.000 1.058 133 W CA -0.556 56.830 57.345 0.068 0.000 1.223 133 W CB 1.743 31.245 29.460 0.071 0.000 1.389 133 W HN 0.406 nan 8.180 nan 0.000 0.541 134 T N 2.567 117.294 114.554 0.289 0.000 2.772 134 T HA 0.608 4.962 4.350 0.006 0.000 0.288 134 T C -0.329 174.420 174.700 0.081 0.000 0.994 134 T CA -0.450 61.735 62.100 0.141 0.000 0.951 134 T CB 0.674 69.612 68.868 0.117 0.000 0.933 134 T HN 0.474 nan 8.240 nan 0.000 0.447 135 A N 2.283 125.086 122.820 -0.028 0.000 2.276 135 A HA 0.766 5.089 4.320 0.006 0.000 0.316 135 A C 1.315 178.817 177.584 -0.137 0.000 1.229 135 A CA -0.552 51.384 52.037 -0.169 0.000 0.851 135 A CB 0.569 19.405 19.000 -0.275 0.000 1.165 135 A HN 0.933 nan 8.150 nan 0.000 0.513 136 A N 2.377 125.103 122.820 -0.156 0.000 1.873 136 A HA 0.222 4.546 4.320 0.006 0.000 0.215 136 A C 0.835 178.375 177.584 -0.073 0.000 1.186 136 A CA 1.997 53.994 52.037 -0.066 0.000 0.616 136 A CB -0.345 18.655 19.000 0.000 0.000 0.823 136 A HN 0.934 nan 8.150 nan 0.000 0.442 137 D N -4.523 115.790 120.400 -0.145 0.000 2.812 137 D HA 0.274 4.917 4.640 0.006 0.000 0.318 137 D C 0.684 176.858 176.300 -0.210 0.000 1.234 137 D CA -0.355 53.578 54.000 -0.111 0.000 0.989 137 D CB 0.030 40.832 40.800 0.003 0.000 1.442 137 D HN -0.031 nan 8.370 nan 0.000 0.537 138 M N 0.088 119.583 119.600 -0.174 0.000 2.108 138 M HA -0.188 4.295 4.480 0.006 0.000 0.257 138 M C 1.766 177.848 176.300 -0.364 0.000 1.071 138 M CA 2.656 57.823 55.300 -0.222 0.000 1.093 138 M CB -0.275 32.224 32.600 -0.168 0.000 1.345 138 M HN 0.589 nan 8.290 nan 0.000 0.403 139 A N -0.164 122.393 122.820 -0.438 0.000 1.855 139 A HA -0.038 4.285 4.320 0.006 0.000 0.215 139 A C 2.300 179.510 177.584 -0.623 0.000 1.191 139 A CA 1.852 53.519 52.037 -0.616 0.000 0.613 139 A CB -1.329 17.272 19.000 -0.665 0.000 0.829 139 A HN 0.635 nan 8.150 nan 0.000 0.442 140 A N -1.179 121.221 122.820 -0.701 0.000 1.948 140 A HA -0.249 4.075 4.320 0.006 0.000 0.220 140 A C 2.115 179.281 177.584 -0.697 0.000 1.177 140 A CA 1.849 53.288 52.037 -0.996 0.000 0.636 140 A CB -0.546 17.879 19.000 -0.959 0.000 0.815 140 A HN 0.530 nan 8.150 nan 0.000 0.449 141 Q N -0.587 118.877 119.800 -0.559 0.000 2.096 141 Q HA -0.153 4.191 4.340 0.006 0.000 0.204 141 Q C 2.278 177.913 176.000 -0.609 0.000 0.982 141 Q CA 2.158 57.612 55.803 -0.581 0.000 0.850 141 Q CB -0.983 27.520 28.738 -0.392 0.000 0.901 141 Q HN 0.723 nan 8.270 nan 0.000 0.422 142 T N 0.702 114.939 114.554 -0.527 0.000 2.652 142 T HA -0.140 4.214 4.350 0.006 0.000 0.267 142 T C 1.933 176.346 174.700 -0.478 0.000 1.039 142 T CA 1.993 63.814 62.100 -0.465 0.000 1.153 142 T CB -0.490 67.924 68.868 -0.757 0.000 0.863 142 T HN 0.347 nan 8.240 nan 0.000 0.428 143 T N 1.654 115.840 114.554 -0.613 0.000 2.720 143 T HA -0.111 4.243 4.350 0.006 0.000 0.268 143 T C 1.958 176.061 174.700 -0.994 0.000 1.037 143 T CA 1.424 63.035 62.100 -0.815 0.000 1.144 143 T CB -0.217 68.099 68.868 -0.919 0.000 0.864 143 T HN 0.425 nan 8.240 nan 0.000 0.444 144 K N 0.199 120.105 120.400 -0.825 0.000 2.009 144 K HA -0.209 4.115 4.320 0.006 0.000 0.210 144 K C 2.264 178.619 176.600 -0.408 0.000 1.049 144 K CA 1.551 57.435 56.287 -0.672 0.000 0.929 144 K CB -0.191 31.973 32.500 -0.560 0.000 0.714 144 K HN 0.426 nan 8.250 nan 0.000 0.440 145 H N 0.475 119.387 119.070 -0.262 0.000 2.387 145 H HA -0.112 4.448 4.556 0.006 0.000 0.299 145 H C 2.084 177.333 175.328 -0.132 0.000 1.090 145 H CA 1.449 57.402 56.048 -0.158 0.000 1.332 145 H CB -0.053 29.618 29.762 -0.151 0.000 1.386 145 H HN 0.305 nan 8.280 nan 0.000 0.516 146 K N 0.309 120.662 120.400 -0.078 0.000 2.026 146 K HA -0.148 4.176 4.320 0.006 0.000 0.208 146 K C 1.887 178.549 176.600 0.103 0.000 1.048 146 K CA 1.244 57.511 56.287 -0.033 0.000 0.929 146 K CB -0.024 32.407 32.500 -0.114 0.000 0.713 146 K HN 0.173 nan 8.250 nan 0.000 0.439 147 W N 1.760 122.946 121.300 -0.191 0.000 2.467 147 W HA -0.008 4.655 4.660 0.006 0.000 0.275 147 W C 1.757 178.238 176.519 -0.063 0.000 1.239 147 W CA 0.406 57.646 57.345 -0.176 0.000 1.266 147 W CB -0.642 28.569 29.460 -0.415 0.000 1.112 147 W HN 0.286 nan 8.180 nan 0.000 0.576 148 E N 0.278 120.569 120.200 0.151 0.000 2.051 148 E HA -0.133 4.221 4.350 0.006 0.000 0.192 148 E C 2.326 178.844 176.600 -0.137 0.000 0.991 148 E CA 1.527 57.974 56.400 0.078 0.000 0.799 148 E CB -0.381 29.377 29.700 0.095 0.000 0.748 148 E HN 0.086 nan 8.360 nan 0.000 0.449 149 A N 0.833 123.609 122.820 -0.072 0.000 2.067 149 A HA 0.028 4.351 4.320 0.006 0.000 0.219 149 A C 2.082 179.616 177.584 -0.082 0.000 1.158 149 A CA 1.361 53.332 52.037 -0.109 0.000 0.661 149 A CB -0.135 18.854 19.000 -0.018 0.000 0.801 149 A HN 0.250 nan 8.150 nan 0.000 0.452 150 A N -1.979 120.837 122.820 -0.006 0.000 2.348 150 A HA 0.295 4.618 4.320 0.006 0.000 0.224 150 A C 0.507 178.194 177.584 0.170 0.000 1.227 150 A CA 0.095 52.191 52.037 0.099 0.000 0.885 150 A CB -0.439 18.622 19.000 0.103 0.000 0.933 150 A HN 0.569 nan 8.150 nan 0.000 0.506 151 H N -1.032 118.106 119.070 0.113 0.000 2.604 151 H HA -0.134 4.425 4.556 0.006 0.000 0.321 151 H C 1.009 176.395 175.328 0.096 0.000 1.132 151 H CA 0.591 56.706 56.048 0.111 0.000 1.129 151 H CB -1.822 27.980 29.762 0.067 0.000 1.526 151 H HN 0.289 nan 8.280 nan 0.000 0.415 152 V N -0.291 119.731 119.914 0.181 0.000 2.591 152 V HA -0.190 3.933 4.120 0.006 0.000 0.249 152 V C 2.567 178.770 176.094 0.183 0.000 1.053 152 V CA 1.747 64.094 62.300 0.078 0.000 1.068 152 V CB -0.391 31.325 31.823 -0.178 0.000 0.689 152 V HN 0.709 nan 8.190 nan 0.000 0.462 153 A N 1.334 124.353 122.820 0.331 0.000 1.865 153 A HA -0.282 4.042 4.320 0.006 0.000 0.217 153 A C 2.244 179.871 177.584 0.071 0.000 1.191 153 A CA 2.046 54.197 52.037 0.189 0.000 0.623 153 A CB -0.605 18.455 19.000 0.101 0.000 0.826 153 A HN 0.760 nan 8.150 nan 0.000 0.444 154 E N -0.137 120.119 120.200 0.092 0.000 2.160 154 E HA -0.299 4.055 4.350 0.006 0.000 0.195 154 E C 1.913 178.528 176.600 0.025 0.000 0.991 154 E CA 1.517 57.946 56.400 0.047 0.000 0.810 154 E CB -0.453 29.285 29.700 0.062 0.000 0.742 154 E HN 0.794 nan 8.360 nan 0.000 0.466 155 Q N 0.599 120.419 119.800 0.034 0.000 2.083 155 Q HA -0.009 4.334 4.340 0.006 0.000 0.198 155 Q C 2.495 178.499 176.000 0.006 0.000 0.969 155 Q CA 1.064 56.873 55.803 0.010 0.000 0.838 155 Q CB -0.131 28.601 28.738 -0.010 0.000 0.900 155 Q HN 0.358 nan 8.270 nan 0.000 0.436 156 L N 0.903 122.124 121.223 -0.004 0.000 2.083 156 L HA -0.191 4.152 4.340 0.006 0.000 0.209 156 L C 2.656 179.547 176.870 0.035 0.000 1.083 156 L CA 1.144 55.973 54.840 -0.018 0.000 0.752 156 L CB -0.174 41.882 42.059 -0.005 0.000 0.899 156 L HN 0.208 nan 8.230 nan 0.000 0.433 157 R N -0.357 120.144 120.500 0.001 0.000 2.092 157 R HA -0.161 4.182 4.340 0.006 0.000 0.231 157 R C 2.182 178.446 176.300 -0.060 0.000 1.119 157 R CA 1.272 57.348 56.100 -0.039 0.000 0.970 157 R CB -0.162 30.100 30.300 -0.062 0.000 0.864 157 R HN 0.454 nan 8.270 nan 0.000 0.440 158 A N -0.026 122.780 122.820 -0.022 0.000 1.898 158 A HA -0.214 4.110 4.320 0.006 0.000 0.216 158 A C 1.951 179.535 177.584 -0.000 0.000 1.181 158 A CA 1.231 53.251 52.037 -0.029 0.000 0.620 158 A CB -0.754 18.244 19.000 -0.003 0.000 0.819 158 A HN 0.598 nan 8.150 nan 0.000 0.442 159 Y N 0.549 120.822 120.300 -0.044 0.000 2.133 159 Y HA -0.126 4.428 4.550 0.006 0.000 0.287 159 Y C 1.954 177.875 175.900 0.036 0.000 1.134 159 Y CA 1.841 59.942 58.100 0.002 0.000 1.133 159 Y CB -0.304 38.140 38.460 -0.027 0.000 0.987 159 Y HN 0.197 nan 8.280 nan 0.000 0.502 160 L N 0.096 121.368 121.223 0.080 0.000 2.017 160 L HA -0.216 4.127 4.340 0.006 0.000 0.208 160 L C 2.272 179.103 176.870 -0.065 0.000 1.073 160 L CA 1.977 56.864 54.840 0.079 0.000 0.745 160 L CB -0.567 41.609 42.059 0.196 0.000 0.894 160 L HN 0.292 nan 8.230 nan 0.000 0.432 161 E N -0.666 119.344 120.200 -0.317 0.000 2.299 161 E HA -0.041 4.313 4.350 0.006 0.000 0.193 161 E C 1.768 178.172 176.600 -0.327 0.000 0.998 161 E CA 0.647 56.631 56.400 -0.693 0.000 0.851 161 E CB 0.151 29.370 29.700 -0.801 0.000 0.795 161 E HN 0.555 nan 8.360 nan 0.000 0.492 162 G N 0.164 108.836 108.800 -0.214 0.000 2.478 162 G HA2 -0.079 3.884 3.960 0.006 0.000 0.211 162 G HA3 -0.079 3.884 3.960 0.006 0.000 0.211 162 G C 1.409 176.214 174.900 -0.158 0.000 1.726 162 G CA 0.364 45.374 45.100 -0.150 0.000 0.725 162 G HN 0.039 nan 8.290 nan 0.000 0.654 163 T N 0.777 115.227 114.554 -0.174 0.000 2.653 163 T HA -0.274 4.079 4.350 0.006 0.000 0.268 163 T C 2.298 176.882 174.700 -0.194 0.000 1.035 163 T CA 1.660 63.663 62.100 -0.160 0.000 1.154 163 T CB -0.744 68.128 68.868 0.006 0.000 0.862 163 T HN 0.368 nan 8.240 nan 0.000 0.441 164 c N 1.170 119.451 118.600 -0.532 0.000 2.393 164 c HA -0.097 4.477 4.570 0.006 0.000 0.276 164 c C 2.793 176.889 174.090 0.009 0.000 1.215 164 c CA 0.898 57.034 56.329 -0.321 0.000 1.743 164 c CB -1.281 41.006 42.510 -0.370 0.000 2.044 164 c HN 0.425 nan 8.230 nan 0.000 0.464 165 V N 0.686 120.589 119.914 -0.018 0.000 2.392 165 V HA -0.229 3.895 4.120 0.006 0.000 0.249 165 V C 2.468 178.519 176.094 -0.071 0.000 1.059 165 V CA 2.431 64.734 62.300 0.005 0.000 1.051 165 V CB -0.934 30.923 31.823 0.058 0.000 0.658 165 V HN 0.675 nan 8.190 nan 0.000 0.455 166 E N -0.979 119.144 120.200 -0.127 0.000 2.085 166 E HA -0.273 4.081 4.350 0.006 0.000 0.194 166 E C 2.054 178.450 176.600 -0.339 0.000 0.994 166 E CA 2.060 58.313 56.400 -0.245 0.000 0.801 166 E CB -0.189 29.309 29.700 -0.336 0.000 0.743 166 E HN 0.745 nan 8.360 nan 0.000 0.453 167 W N 0.162 121.336 121.300 -0.209 0.000 2.409 167 W HA -0.073 4.590 4.660 0.006 0.000 0.299 167 W C 2.195 178.355 176.519 -0.598 0.000 1.203 167 W CA 0.026 57.116 57.345 -0.426 0.000 1.298 167 W CB -0.332 29.039 29.460 -0.149 0.000 1.127 167 W HN 0.198 nan 8.180 nan 0.000 0.528 168 L N 1.176 122.372 121.223 -0.046 0.000 2.042 168 L HA -0.157 4.187 4.340 0.006 0.000 0.210 168 L C 2.236 178.903 176.870 -0.338 0.000 1.076 168 L CA 1.905 56.682 54.840 -0.104 0.000 0.749 168 L CB -0.701 41.314 42.059 -0.073 0.000 0.893 168 L HN -0.064 nan 8.230 nan 0.000 0.432 169 R N -1.121 119.167 120.500 -0.355 0.000 2.090 169 R HA -0.106 4.238 4.340 0.006 0.000 0.228 169 R C 2.446 178.621 176.300 -0.209 0.000 1.110 169 R CA 1.286 57.146 56.100 -0.400 0.000 0.973 169 R CB -0.368 29.878 30.300 -0.090 0.000 0.869 169 R HN 0.340 nan 8.270 nan 0.000 0.440 170 R N 0.026 120.376 120.500 -0.251 0.000 2.073 170 R HA -0.166 4.178 4.340 0.006 0.000 0.234 170 R C 1.736 177.947 176.300 -0.149 0.000 1.134 170 R CA 1.624 57.596 56.100 -0.214 0.000 0.952 170 R CB -0.135 29.963 30.300 -0.337 0.000 0.850 170 R HN 0.199 nan 8.270 nan 0.000 0.433 171 Y N 0.553 120.768 120.300 -0.142 0.000 2.220 171 Y HA -0.106 4.448 4.550 0.006 0.000 0.291 171 Y C 2.131 177.684 175.900 -0.579 0.000 1.129 171 Y CA 0.709 58.600 58.100 -0.347 0.000 1.161 171 Y CB -0.639 37.575 38.460 -0.411 0.000 0.997 171 Y HN 0.022 nan 8.280 nan 0.000 0.522 172 L N -0.193 120.817 121.223 -0.355 0.000 2.127 172 L HA -0.210 4.134 4.340 0.006 0.000 0.211 172 L C 2.554 179.336 176.870 -0.147 0.000 1.089 172 L CA 1.479 56.068 54.840 -0.419 0.000 0.757 172 L CB -0.285 41.302 42.059 -0.787 0.000 0.899 172 L HN 0.233 nan 8.230 nan 0.000 0.434 173 E N 0.206 120.401 120.200 -0.009 0.000 2.102 173 E HA -0.108 4.245 4.350 0.006 0.000 0.190 173 E C 1.752 178.338 176.600 -0.023 0.000 0.971 173 E CA 0.784 57.230 56.400 0.076 0.000 0.821 173 E CB 0.034 29.810 29.700 0.127 0.000 0.777 173 E HN 0.561 nan 8.360 nan 0.000 0.460 174 N N -0.579 118.093 118.700 -0.047 0.000 2.188 174 N HA -0.097 4.647 4.740 0.006 0.000 0.184 174 N C 1.266 176.733 175.510 -0.072 0.000 1.018 174 N CA 0.941 53.995 53.050 0.008 0.000 0.858 174 N CB 0.039 38.611 38.487 0.142 0.000 0.989 174 N HN 0.022 nan 8.380 nan 0.000 0.426 175 G N 0.955 109.505 108.800 -0.417 0.000 3.805 175 G HA2 0.023 3.987 3.960 0.006 0.000 0.290 175 G HA3 0.023 3.987 3.960 0.006 0.000 0.290 175 G C 1.007 175.680 174.900 -0.378 0.000 1.077 175 G CA -0.407 44.300 45.100 -0.656 0.000 0.852 175 G HN 0.265 nan 8.290 nan 0.000 0.531 176 K N 0.377 120.666 120.400 -0.185 0.000 2.063 176 K HA -0.077 4.246 4.320 0.006 0.000 0.208 176 K C 1.329 177.910 176.600 -0.031 0.000 1.048 176 K CA 1.110 57.351 56.287 -0.077 0.000 0.928 176 K CB -0.060 32.434 32.500 -0.011 0.000 0.713 176 K HN 0.079 nan 8.250 nan 0.000 0.442 177 E N 0.835 121.024 120.200 -0.018 0.000 2.401 177 E HA -0.107 4.246 4.350 0.006 0.000 0.199 177 E C 1.657 178.267 176.600 0.017 0.000 1.023 177 E CA 1.696 58.104 56.400 0.014 0.000 0.859 177 E CB 0.103 29.819 29.700 0.027 0.000 0.780 177 E HN 0.773 nan 8.360 nan 0.000 0.523 178 T N -3.167 111.382 114.554 -0.007 0.000 3.125 178 T HA 0.169 4.523 4.350 0.006 0.000 0.252 178 T C 2.124 176.798 174.700 -0.044 0.000 0.981 178 T CA -0.323 61.764 62.100 -0.021 0.000 1.069 178 T CB -0.460 68.424 68.868 0.028 0.000 1.091 178 T HN -0.015 nan 8.240 nan 0.000 0.460 179 L N 0.982 122.173 121.223 -0.054 0.000 2.046 179 L HA 0.041 4.385 4.340 0.006 0.000 0.208 179 L C 2.215 179.193 176.870 0.180 0.000 1.077 179 L CA 1.392 56.253 54.840 0.036 0.000 0.747 179 L CB -0.575 41.399 42.059 -0.142 0.000 0.896 179 L HN 0.343 nan 8.230 nan 0.000 0.432 180 Q N 0.399 120.269 119.800 0.116 0.000 2.217 180 Q HA 0.085 4.429 4.340 0.006 0.000 0.226 180 Q C 0.099 176.201 176.000 0.169 0.000 0.875 180 Q CA -0.246 55.671 55.803 0.190 0.000 0.974 180 Q CB 0.257 29.084 28.738 0.147 0.000 1.079 180 Q HN 0.259 nan 8.270 nan 0.000 0.463 181 R N 0.092 120.698 120.500 0.176 0.000 2.758 181 R HA 0.529 4.873 4.340 0.006 0.000 0.265 181 R C -1.015 175.436 176.300 0.252 0.000 1.016 181 R CA -0.263 55.935 56.100 0.163 0.000 1.040 181 R CB 1.541 31.905 30.300 0.107 0.000 1.152 181 R HN -0.110 nan 8.270 nan 0.000 0.503 182 T N 0.862 115.551 114.554 0.225 0.000 2.881 182 T HA 0.360 4.714 4.350 0.006 0.000 0.291 182 T C -1.655 173.217 174.700 0.286 0.000 0.990 182 T CA -0.658 61.610 62.100 0.280 0.000 0.976 182 T CB 0.753 69.733 68.868 0.187 0.000 0.970 182 T HN 0.521 nan 8.240 nan 0.000 0.438 183 D N 3.627 124.261 120.400 0.389 0.000 2.349 183 D HA 0.567 5.211 4.640 0.006 0.000 0.232 183 D C 0.202 176.697 176.300 0.324 0.000 1.071 183 D CA -0.167 54.021 54.000 0.314 0.000 0.832 183 D CB 1.605 42.578 40.800 0.289 0.000 1.086 183 D HN 0.753 nan 8.370 nan 0.000 0.504 184 A N 3.690 126.646 122.820 0.226 0.000 2.425 184 A HA 0.487 4.810 4.320 0.006 0.000 0.242 184 A C -2.246 175.382 177.584 0.073 0.000 1.077 184 A CA -0.842 51.285 52.037 0.149 0.000 0.781 184 A CB -0.087 18.992 19.000 0.132 0.000 1.020 184 A HN 0.307 nan 8.150 nan 0.000 0.494 185 P HA 0.316 nan 4.420 nan 0.000 0.285 185 P C -1.077 176.284 177.300 0.102 0.000 1.259 185 P CA -0.368 62.765 63.100 0.054 0.000 0.794 185 P CB 0.735 32.318 31.700 -0.195 0.000 0.940 186 K N 1.716 122.216 120.400 0.167 0.000 2.285 186 K HA 0.372 4.696 4.320 0.006 0.000 0.286 186 K C 0.462 177.181 176.600 0.197 0.000 1.072 186 K CA -0.325 56.053 56.287 0.151 0.000 0.913 186 K CB 0.365 32.946 32.500 0.136 0.000 1.067 186 K HN 0.488 nan 8.250 nan 0.000 0.479 187 T N 0.563 115.217 114.554 0.168 0.000 2.925 187 T HA 0.557 4.911 4.350 0.006 0.000 0.285 187 T C -0.453 174.406 174.700 0.266 0.000 1.021 187 T CA -0.842 61.374 62.100 0.193 0.000 1.042 187 T CB 1.100 70.028 68.868 0.100 0.000 1.037 187 T HN 0.871 nan 8.240 nan 0.000 0.481 188 H N -0.100 119.088 119.070 0.195 0.000 2.967 188 H HA 0.673 5.233 4.556 0.007 0.000 0.318 188 H C -1.532 173.980 175.328 0.306 0.000 1.375 188 H CA -1.217 54.948 56.048 0.195 0.000 1.132 188 H CB 1.453 31.286 29.762 0.119 0.000 1.848 188 H HN 0.849 nan 8.280 nan 0.000 0.524 189 M N 1.686 121.487 119.600 0.334 0.000 2.572 189 M HA 0.561 5.045 4.480 0.006 0.000 0.299 189 M C -1.347 175.221 176.300 0.445 0.000 1.205 189 M CA -0.539 54.968 55.300 0.345 0.000 0.876 189 M CB 2.628 35.477 32.600 0.416 0.000 1.728 189 M HN 1.020 nan 8.290 nan 0.000 0.458 190 T N -0.806 113.918 114.554 0.285 0.000 2.876 190 T HA 0.503 4.856 4.350 0.006 0.000 0.289 190 T C -1.225 173.364 174.700 -0.186 0.000 1.014 190 T CA -0.687 61.492 62.100 0.132 0.000 0.986 190 T CB 1.490 70.477 68.868 0.200 0.000 1.021 190 T HN 0.773 nan 8.240 nan 0.000 0.458 191 H N 1.371 120.072 119.070 -0.614 0.000 2.600 191 H HA 0.532 5.093 4.556 0.008 0.000 0.357 191 H C -1.768 173.347 175.328 -0.354 0.000 1.106 191 H CA -0.393 55.172 56.048 -0.805 0.000 1.193 191 H CB 1.835 30.490 29.762 -1.845 0.000 1.594 191 H HN 0.956 nan 8.280 nan 0.000 0.526 192 H N 2.034 120.671 119.070 -0.722 0.000 3.099 192 H HA 0.432 4.991 4.556 0.004 0.000 0.342 192 H C -1.056 173.979 175.328 -0.487 0.000 1.054 192 H CA -0.074 55.719 56.048 -0.425 0.000 1.328 192 H CB 1.488 31.101 29.762 -0.250 0.000 1.876 192 H HN 0.851 nan 8.280 nan 0.000 0.495 193 A N 3.417 126.007 122.820 -0.384 0.000 2.520 193 A HA 0.233 4.557 4.320 0.006 0.000 0.245 193 A C 0.671 178.166 177.584 -0.149 0.000 1.072 193 A CA -0.017 51.868 52.037 -0.253 0.000 0.761 193 A CB 0.143 19.039 19.000 -0.173 0.000 1.004 193 A HN 0.597 nan 8.150 nan 0.000 0.499 194 V N 2.515 122.321 119.914 -0.180 0.000 2.426 194 V HA -0.025 4.099 4.120 0.006 0.000 0.242 194 V C 1.702 177.708 176.094 -0.146 0.000 1.036 194 V CA 2.212 64.423 62.300 -0.149 0.000 1.044 194 V CB -0.606 31.111 31.823 -0.176 0.000 0.688 194 V HN 1.113 nan 8.190 nan 0.000 0.462 195 S N -1.180 114.397 115.700 -0.204 0.000 4.228 195 S HA 0.233 4.706 4.470 0.006 0.000 0.207 195 S C 0.862 175.344 174.600 -0.197 0.000 1.152 195 S CA 0.404 58.474 58.200 -0.216 0.000 1.645 195 S CB 0.719 63.717 63.200 -0.337 0.000 1.307 195 S HN 0.229 nan 8.310 nan 0.000 0.761 196 D N 0.294 120.543 120.400 -0.253 0.000 2.423 196 D HA 0.144 4.788 4.640 0.006 0.000 0.212 196 D C 1.097 177.373 176.300 -0.041 0.000 1.060 196 D CA 1.079 55.025 54.000 -0.089 0.000 0.872 196 D CB 0.070 40.888 40.800 0.031 0.000 1.012 196 D HN 0.780 nan 8.370 nan 0.000 0.503 197 H N -2.205 116.856 119.070 -0.016 0.000 3.360 197 H HA 0.499 5.051 4.556 -0.007 0.000 0.262 197 H C -0.148 175.168 175.328 -0.021 0.000 1.149 197 H CA -0.457 55.585 56.048 -0.009 0.000 1.181 197 H CB 0.423 30.182 29.762 -0.005 0.000 1.564 197 H HN -0.112 nan 8.280 nan 0.000 0.565 198 E N 0.758 120.812 120.200 -0.244 0.000 2.277 198 E HA 0.754 5.107 4.350 0.006 0.000 0.266 198 E C -1.085 175.397 176.600 -0.198 0.000 0.901 198 E CA -1.290 55.018 56.400 -0.155 0.000 0.782 198 E CB 2.587 32.191 29.700 -0.160 0.000 1.228 198 E HN 0.357 nan 8.360 nan 0.000 0.424 199 A N 1.283 123.970 122.820 -0.222 0.000 2.498 199 A HA 0.641 4.964 4.320 0.006 0.000 0.298 199 A C -0.787 176.554 177.584 -0.405 0.000 1.075 199 A CA -0.668 51.151 52.037 -0.362 0.000 0.714 199 A CB 1.894 20.619 19.000 -0.458 0.000 1.299 199 A HN 0.442 nan 8.150 nan 0.000 0.407 200 T N 2.046 116.331 114.554 -0.448 0.000 2.795 200 T HA 0.567 4.921 4.350 0.006 0.000 0.282 200 T C -0.466 173.975 174.700 -0.432 0.000 0.980 200 T CA -0.026 61.840 62.100 -0.390 0.000 1.012 200 T CB 0.302 68.999 68.868 -0.284 0.000 0.936 200 T HN 0.418 nan 8.240 nan 0.000 0.457 201 L N 3.645 124.609 121.223 -0.432 0.000 2.313 201 L HA 0.636 4.980 4.340 0.006 0.000 0.283 201 L C 0.189 176.956 176.870 -0.173 0.000 1.013 201 L CA -0.844 53.796 54.840 -0.333 0.000 0.816 201 L CB 1.605 43.395 42.059 -0.448 0.000 1.236 201 L HN 0.458 nan 8.230 nan 0.000 0.419 202 R N 2.898 123.408 120.500 0.016 0.000 2.476 202 R HA 0.453 4.797 4.340 0.006 0.000 0.305 202 R C -1.358 175.058 176.300 0.193 0.000 0.965 202 R CA -0.417 55.722 56.100 0.065 0.000 0.867 202 R CB 1.656 31.810 30.300 -0.243 0.000 1.176 202 R HN 0.705 nan 8.270 nan 0.000 0.447 203 c N 6.498 125.268 118.600 0.284 0.000 2.285 203 c HA 0.565 5.138 4.570 0.006 0.000 0.335 203 c C -0.893 173.182 174.090 -0.026 0.000 1.267 203 c CA -0.583 55.820 56.329 0.122 0.000 1.762 203 c CB -0.666 41.794 42.510 -0.084 0.000 2.365 203 c HN 0.903 nan 8.230 nan 0.000 0.527 204 W N 4.211 125.449 121.300 -0.103 0.000 2.496 204 W HA 0.621 5.286 4.660 0.008 0.000 0.327 204 W C -0.003 176.532 176.519 0.028 0.000 1.086 204 W CA -0.374 56.938 57.345 -0.054 0.000 1.222 204 W CB 1.488 30.729 29.460 -0.365 0.000 1.304 204 W HN 0.908 nan 8.180 nan 0.000 0.547 205 A N 4.246 127.323 122.820 0.428 0.000 2.353 205 A HA 0.878 5.202 4.320 0.006 0.000 0.299 205 A C -1.444 176.498 177.584 0.597 0.000 1.089 205 A CA -0.551 51.699 52.037 0.355 0.000 0.736 205 A CB 0.649 19.724 19.000 0.123 0.000 1.195 205 A HN 0.677 nan 8.150 nan 0.000 0.447 206 L N 0.800 122.331 121.223 0.513 0.000 2.359 206 L HA 0.571 4.914 4.340 0.006 0.000 0.256 206 L C 0.354 177.412 176.870 0.314 0.000 1.026 206 L CA -1.009 54.072 54.840 0.403 0.000 0.828 206 L CB 2.142 44.374 42.059 0.288 0.000 1.406 206 L HN 0.823 nan 8.230 nan 0.000 0.413 207 S N 1.294 117.062 115.700 0.112 0.000 3.608 207 S HA -0.200 4.274 4.470 0.006 0.000 0.382 207 S C -0.553 174.145 174.600 0.163 0.000 0.945 207 S CA 0.853 59.094 58.200 0.068 0.000 1.256 207 S CB -1.741 61.511 63.200 0.086 0.000 0.913 207 S HN 0.532 nan 8.310 nan 0.000 0.518 208 F N -1.399 118.626 119.950 0.125 0.000 2.593 208 F HA 0.902 5.432 4.527 0.005 0.000 0.320 208 F C -0.730 175.275 175.800 0.342 0.000 1.060 208 F CA -1.684 56.368 58.000 0.088 0.000 0.940 208 F CB 1.158 40.004 39.000 -0.258 0.000 1.268 208 F HN 0.083 nan 8.300 nan 0.000 0.475 209 Y N 2.285 122.891 120.300 0.510 0.000 2.480 209 Y HA 0.545 5.099 4.550 0.006 0.000 0.329 209 Y C -2.992 173.200 175.900 0.487 0.000 1.127 209 Y CA -2.131 56.262 58.100 0.488 0.000 1.037 209 Y CB 2.509 41.167 38.460 0.330 0.000 1.320 209 Y HN 0.545 nan 8.280 nan 0.000 0.446 210 P HA 0.186 nan 4.420 nan 0.000 0.277 210 P C -0.020 177.222 177.300 -0.097 0.000 1.276 210 P CA 0.479 63.148 63.100 -0.717 0.000 0.788 210 P CB 0.892 32.210 31.700 -0.637 0.000 1.114 211 A N -0.611 121.939 122.820 -0.450 0.000 2.024 211 A HA -0.157 4.166 4.320 0.006 0.000 0.220 211 A C 1.151 178.710 177.584 -0.042 0.000 1.164 211 A CA 1.214 52.950 52.037 -0.501 0.000 0.643 211 A CB -1.243 17.064 19.000 -1.156 0.000 0.806 211 A HN 0.597 nan 8.150 nan 0.000 0.451 212 E N 0.104 120.241 120.200 -0.105 0.000 2.614 212 E HA 0.299 4.653 4.350 0.006 0.000 0.245 212 E C -0.496 176.107 176.600 0.005 0.000 1.039 212 E CA 0.461 56.815 56.400 -0.077 0.000 0.948 212 E CB -0.290 29.330 29.700 -0.133 0.000 0.937 212 E HN 0.447 nan 8.360 nan 0.000 0.498 213 I N 3.162 123.719 120.570 -0.022 0.000 3.006 213 I HA 0.441 4.614 4.170 0.006 0.000 0.306 213 I C -1.307 174.753 176.117 -0.096 0.000 1.250 213 I CA -0.487 60.763 61.300 -0.085 0.000 0.996 213 I CB 2.367 40.151 38.000 -0.359 0.000 1.261 213 I HN 0.407 nan 8.210 nan 0.000 0.442 214 T N 6.314 120.805 114.554 -0.106 0.000 3.011 214 T HA 0.550 4.904 4.350 0.006 0.000 0.303 214 T C -0.905 173.739 174.700 -0.092 0.000 0.997 214 T CA -0.391 61.658 62.100 -0.084 0.000 1.007 214 T CB 1.256 70.085 68.868 -0.064 0.000 1.017 214 T HN 0.283 nan 8.240 nan 0.000 0.443 215 L N 3.209 124.377 121.223 -0.091 0.000 2.342 215 L HA 0.903 5.247 4.340 0.006 0.000 0.271 215 L C 0.108 176.924 176.870 -0.090 0.000 1.008 215 L CA -0.891 53.881 54.840 -0.113 0.000 0.818 215 L CB 2.305 44.290 42.059 -0.123 0.000 1.296 215 L HN 0.827 nan 8.230 nan 0.000 0.427 216 T N -2.876 111.599 114.554 -0.132 0.000 2.886 216 T HA 0.440 4.793 4.350 0.006 0.000 0.330 216 T C -1.673 172.962 174.700 -0.107 0.000 1.488 216 T CA -0.823 61.245 62.100 -0.053 0.000 1.054 216 T CB 1.005 69.864 68.868 -0.014 0.000 1.348 216 T HN 0.427 nan 8.240 nan 0.000 0.489 217 W N 1.004 122.369 121.300 0.109 0.000 2.573 217 W HA 0.656 5.325 4.660 0.015 0.000 0.326 217 W C 0.100 176.704 176.519 0.142 0.000 1.049 217 W CA -0.503 56.940 57.345 0.163 0.000 1.220 217 W CB 1.933 31.490 29.460 0.161 0.000 1.373 217 W HN 0.688 nan 8.180 nan 0.000 0.507 218 Q N 2.407 122.494 119.800 0.478 0.000 2.394 218 Q HA 0.517 4.861 4.340 0.006 0.000 0.273 218 Q C -0.802 175.326 176.000 0.214 0.000 1.089 218 Q CA -1.298 54.662 55.803 0.261 0.000 0.812 218 Q CB 3.082 31.914 28.738 0.157 0.000 1.353 218 Q HN 0.360 nan 8.270 nan 0.000 0.438 219 R N 2.012 122.515 120.500 0.004 0.000 2.388 219 R HA 0.149 4.492 4.340 0.006 0.000 0.314 219 R C -1.077 175.124 176.300 -0.165 0.000 0.959 219 R CA -0.081 55.838 56.100 -0.302 0.000 0.851 219 R CB 0.538 30.553 30.300 -0.474 0.000 1.168 219 R HN 0.704 nan 8.270 nan 0.000 0.472 220 D N 3.339 123.665 120.400 -0.124 0.000 2.945 220 D HA -0.176 4.468 4.640 0.006 0.000 0.225 220 D C 0.610 176.902 176.300 -0.013 0.000 1.158 220 D CA 1.731 55.699 54.000 -0.055 0.000 0.805 220 D CB -1.059 39.701 40.800 -0.067 0.000 1.098 220 D HN 1.074 nan 8.370 nan 0.000 0.426 221 G N 0.027 108.837 108.800 0.017 0.000 2.143 221 G HA2 -0.322 3.642 3.960 0.006 0.000 0.249 221 G HA3 -0.322 3.642 3.960 0.006 0.000 0.249 221 G C -0.017 174.878 174.900 -0.009 0.000 0.981 221 G CA 0.625 45.737 45.100 0.019 0.000 0.665 221 G HN 0.558 nan 8.290 nan 0.000 0.528 222 E N 1.028 121.225 120.200 -0.005 0.000 2.151 222 E HA 0.498 4.852 4.350 0.006 0.000 0.275 222 E C -0.399 176.212 176.600 0.019 0.000 0.936 222 E CA -0.862 55.536 56.400 -0.004 0.000 0.777 222 E CB 0.574 30.268 29.700 -0.009 0.000 1.108 222 E HN 0.080 nan 8.360 nan 0.000 0.401 223 D N 4.581 124.986 120.400 0.008 0.000 2.433 223 D HA -0.027 4.617 4.640 0.006 0.000 0.274 223 D C -0.477 175.861 176.300 0.063 0.000 1.344 223 D CA 0.471 54.489 54.000 0.029 0.000 0.989 223 D CB 0.336 41.139 40.800 0.005 0.000 1.116 223 D HN 0.312 nan 8.370 nan 0.000 0.533 224 Q N 1.417 121.289 119.800 0.121 0.000 2.295 224 Q HA 0.130 4.474 4.340 0.006 0.000 0.259 224 Q C 1.292 177.368 176.000 0.128 0.000 0.976 224 Q CA 0.010 55.896 55.803 0.138 0.000 0.923 224 Q CB 1.312 30.184 28.738 0.223 0.000 1.185 224 Q HN 0.532 nan 8.270 nan 0.000 0.410 225 T N -1.194 113.409 114.554 0.082 0.000 3.087 225 T HA -0.030 4.324 4.350 0.006 0.000 0.237 225 T C 0.725 175.459 174.700 0.056 0.000 0.990 225 T CA -0.113 62.026 62.100 0.065 0.000 1.160 225 T CB -0.012 68.879 68.868 0.038 0.000 0.923 225 T HN 0.559 nan 8.240 nan 0.000 0.442 226 Q N 1.984 121.810 119.800 0.043 0.000 2.289 226 Q HA 0.177 4.520 4.340 0.006 0.000 0.273 226 Q C -0.932 175.083 176.000 0.026 0.000 1.029 226 Q CA 0.670 56.491 55.803 0.029 0.000 0.896 226 Q CB 0.202 28.954 28.738 0.024 0.000 1.182 226 Q HN 0.455 nan 8.270 nan 0.000 0.385 227 D N 1.204 121.610 120.400 0.010 0.000 3.005 227 D HA -0.091 4.553 4.640 0.006 0.000 0.203 227 D C -1.205 175.074 176.300 -0.035 0.000 1.003 227 D CA 1.246 55.236 54.000 -0.017 0.000 0.990 227 D CB -1.227 39.558 40.800 -0.024 0.000 1.056 227 D HN 0.656 nan 8.370 nan 0.000 0.445 228 T N 1.065 115.626 114.554 0.012 0.000 2.770 228 T HA 0.500 4.854 4.350 0.006 0.000 0.283 228 T C -0.060 174.671 174.700 0.052 0.000 0.988 228 T CA -0.826 61.302 62.100 0.046 0.000 0.957 228 T CB 1.576 70.535 68.868 0.151 0.000 0.930 228 T HN 0.178 nan 8.240 nan 0.000 0.443 229 E N 4.485 124.731 120.200 0.077 0.000 2.113 229 E HA 0.576 4.930 4.350 0.006 0.000 0.273 229 E C -0.132 176.467 176.600 -0.002 0.000 0.924 229 E CA -1.088 55.343 56.400 0.052 0.000 0.764 229 E CB 0.872 30.637 29.700 0.109 0.000 1.104 229 E HN 0.437 nan 8.360 nan 0.000 0.406 230 L N 1.345 122.462 121.223 -0.177 0.000 2.313 230 L HA 0.793 5.136 4.340 0.006 0.000 0.268 230 L C -0.181 176.295 176.870 -0.657 0.000 1.010 230 L CA -1.174 53.411 54.840 -0.425 0.000 0.814 230 L CB 1.199 43.122 42.059 -0.226 0.000 1.304 230 L HN 0.536 nan 8.230 nan 0.000 0.441 231 V N -1.776 117.552 119.914 -0.977 0.000 2.667 231 V HA 0.500 4.623 4.120 0.006 0.000 0.308 231 V C 0.167 176.004 176.094 -0.428 0.000 1.048 231 V CA -0.881 60.970 62.300 -0.747 0.000 0.928 231 V CB 1.607 32.822 31.823 -1.014 0.000 1.004 231 V HN 1.000 nan 8.190 nan 0.000 0.444 232 E N 1.837 121.885 120.200 -0.254 0.000 2.502 232 E HA 0.022 4.376 4.350 0.006 0.000 0.261 232 E C -0.085 176.456 176.600 -0.099 0.000 0.974 232 E CA -0.082 56.231 56.400 -0.145 0.000 0.936 232 E CB 0.510 30.154 29.700 -0.094 0.000 0.926 232 E HN 0.867 nan 8.360 nan 0.000 0.459 233 T N 5.665 120.192 114.554 -0.044 0.000 2.871 233 T HA 0.029 4.383 4.350 0.006 0.000 0.296 233 T C 0.152 174.914 174.700 0.103 0.000 0.998 233 T CA 0.296 62.428 62.100 0.053 0.000 1.162 233 T CB 0.046 68.948 68.868 0.056 0.000 0.947 233 T HN 0.460 nan 8.240 nan 0.000 0.536 234 R N 3.447 124.053 120.500 0.176 0.000 2.854 234 R HA 0.633 4.976 4.340 0.006 0.000 0.271 234 R C -3.252 173.184 176.300 0.226 0.000 0.994 234 R CA -2.522 53.689 56.100 0.184 0.000 0.945 234 R CB 1.421 31.782 30.300 0.101 0.000 1.194 234 R HN 0.257 nan 8.270 nan 0.000 0.476 235 P HA 0.130 nan 4.420 nan 0.000 0.284 235 P C -0.215 176.961 177.300 -0.207 0.000 1.253 235 P CA -0.276 62.651 63.100 -0.289 0.000 0.800 235 P CB 1.749 33.308 31.700 -0.235 0.000 0.961 236 A N 2.723 125.366 122.820 -0.295 0.000 2.072 236 A HA 0.341 4.665 4.320 0.006 0.000 0.216 236 A C 1.623 179.126 177.584 -0.135 0.000 1.156 236 A CA 1.300 53.244 52.037 -0.155 0.000 0.701 236 A CB -1.157 17.754 19.000 -0.148 0.000 0.816 236 A HN 0.691 nan 8.150 nan 0.000 0.458 237 G N 0.050 108.739 108.800 -0.184 0.000 2.201 237 G HA2 -0.248 3.716 3.960 0.006 0.000 0.212 237 G HA3 -0.248 3.716 3.960 0.006 0.000 0.212 237 G C 0.327 175.152 174.900 -0.125 0.000 0.994 237 G CA 0.781 45.802 45.100 -0.132 0.000 0.644 237 G HN 0.808 nan 8.290 nan 0.000 0.508 238 D N -0.280 120.035 120.400 -0.142 0.000 2.402 238 D HA 0.449 5.092 4.640 0.006 0.000 0.216 238 D C 1.697 177.925 176.300 -0.120 0.000 1.128 238 D CA 0.613 54.547 54.000 -0.110 0.000 0.833 238 D CB -0.212 40.538 40.800 -0.084 0.000 0.971 238 D HN 1.547 nan 8.370 nan 0.000 0.503 239 G N -0.068 108.626 108.800 -0.175 0.000 2.194 239 G HA2 -0.263 3.700 3.960 0.006 0.000 0.236 239 G HA3 -0.263 3.700 3.960 0.006 0.000 0.236 239 G C 0.552 175.349 174.900 -0.172 0.000 0.987 239 G CA 0.460 45.474 45.100 -0.144 0.000 0.635 239 G HN 0.825 nan 8.290 nan 0.000 0.520 240 T N -1.601 112.797 114.554 -0.261 0.000 2.910 240 T HA 0.816 5.170 4.350 0.006 0.000 0.279 240 T C -0.101 174.189 174.700 -0.683 0.000 0.989 240 T CA -0.670 61.301 62.100 -0.216 0.000 0.968 240 T CB 2.061 70.868 68.868 -0.102 0.000 1.135 240 T HN 0.439 nan 8.240 nan 0.000 0.562 241 F N -0.515 119.153 119.950 -0.469 0.000 2.631 241 F HA 0.639 5.169 4.527 0.005 0.000 0.328 241 F C 0.337 175.607 175.800 -0.884 0.000 1.067 241 F CA -0.962 56.650 58.000 -0.647 0.000 0.969 241 F CB 2.413 41.026 39.000 -0.646 0.000 1.332 241 F HN 0.596 nan 8.300 nan 0.000 0.490 242 Q N 0.753 120.470 119.800 -0.139 0.000 2.495 242 Q HA 0.677 5.021 4.340 0.006 0.000 0.287 242 Q C -1.518 174.700 176.000 0.364 0.000 1.078 242 Q CA -1.333 54.585 55.803 0.192 0.000 0.793 242 Q CB 3.850 32.750 28.738 0.270 0.000 1.459 242 Q HN 0.544 nan 8.270 nan 0.000 0.422 243 K N 1.011 121.670 120.400 0.431 0.000 2.639 243 K HA 0.419 4.742 4.320 0.006 0.000 0.279 243 K C -2.135 174.529 176.600 0.107 0.000 0.976 243 K CA -0.585 55.810 56.287 0.180 0.000 0.861 243 K CB 1.671 34.291 32.500 0.201 0.000 1.436 243 K HN 0.755 nan 8.250 nan 0.000 0.400 244 W N 0.901 122.067 121.300 -0.222 0.000 3.118 244 W HA 0.813 5.473 4.660 0.001 0.000 0.328 244 W C -2.065 174.303 176.519 -0.252 0.000 1.239 244 W CA -0.987 56.097 57.345 -0.436 0.000 1.176 244 W CB 1.328 30.079 29.460 -1.182 0.000 1.433 244 W HN 0.709 nan 8.180 nan 0.000 0.562 245 A N 1.474 124.456 122.820 0.271 0.000 2.398 245 A HA 0.887 5.211 4.320 0.006 0.000 0.301 245 A C -1.450 176.517 177.584 0.639 0.000 1.041 245 A CA -0.406 51.841 52.037 0.350 0.000 0.711 245 A CB 1.344 20.474 19.000 0.217 0.000 1.240 245 A HN 1.425 nan 8.150 nan 0.000 0.420 246 A N 1.007 124.133 122.820 0.510 0.000 2.435 246 A HA 0.866 5.189 4.320 0.006 0.000 0.304 246 A C -1.100 176.410 177.584 -0.124 0.000 1.064 246 A CA -0.591 51.569 52.037 0.205 0.000 0.727 246 A CB 1.678 20.722 19.000 0.074 0.000 1.284 246 A HN 2.112 nan 8.150 nan 0.000 0.415 247 V N 1.800 121.390 119.914 -0.540 0.000 2.876 247 V HA 0.675 4.799 4.120 0.006 0.000 0.312 247 V C -1.163 174.618 176.094 -0.522 0.000 1.085 247 V CA -0.512 61.437 62.300 -0.585 0.000 0.945 247 V CB 2.240 33.501 31.823 -0.937 0.000 1.017 247 V HN 0.820 nan 8.190 nan 0.000 0.428 248 V N 6.688 126.383 119.914 -0.364 0.000 2.350 248 V HA 0.540 4.664 4.120 0.006 0.000 0.276 248 V C 0.074 175.971 176.094 -0.328 0.000 1.028 248 V CA -0.082 62.030 62.300 -0.314 0.000 0.860 248 V CB 1.262 32.969 31.823 -0.192 0.000 0.990 248 V HN 0.877 nan 8.190 nan 0.000 0.453 249 V N 4.073 123.744 119.914 -0.405 0.000 3.019 249 V HA 0.803 4.927 4.120 0.006 0.000 0.317 249 V C -2.813 173.196 176.094 -0.142 0.000 1.094 249 V CA -2.932 59.154 62.300 -0.356 0.000 1.000 249 V CB 2.123 33.491 31.823 -0.759 0.000 1.060 249 V HN 0.615 nan 8.190 nan 0.000 0.443 250 P HA 0.264 nan 4.420 nan 0.000 0.279 250 P C -0.242 177.094 177.300 0.060 0.000 1.239 250 P CA 0.098 63.230 63.100 0.054 0.000 0.789 250 P CB 0.918 32.677 31.700 0.097 0.000 0.933 251 S N 1.999 117.740 115.700 0.067 0.000 2.552 251 S HA 0.330 4.803 4.470 0.006 0.000 0.289 251 S C 1.483 176.146 174.600 0.105 0.000 1.304 251 S CA 1.239 59.492 58.200 0.088 0.000 1.063 251 S CB -1.163 62.085 63.200 0.081 0.000 0.848 251 S HN 0.868 nan 8.310 nan 0.000 0.499 252 G N 3.779 112.653 108.800 0.123 0.000 2.241 252 G HA2 -0.220 3.743 3.960 0.006 0.000 0.244 252 G HA3 -0.220 3.743 3.960 0.006 0.000 0.244 252 G C 0.431 175.412 174.900 0.135 0.000 0.998 252 G CA 0.480 45.648 45.100 0.114 0.000 0.621 252 G HN 0.700 nan 8.290 nan 0.000 0.519 253 Q N -0.182 119.718 119.800 0.167 0.000 2.172 253 Q HA 0.328 4.672 4.340 0.006 0.000 0.217 253 Q C 1.576 177.784 176.000 0.346 0.000 0.832 253 Q CA 0.116 56.055 55.803 0.227 0.000 1.010 253 Q CB 0.401 29.287 28.738 0.248 0.000 1.133 253 Q HN 0.526 nan 8.270 nan 0.000 0.489 254 E N 1.075 121.442 120.200 0.279 0.000 2.097 254 E HA -0.218 4.136 4.350 0.006 0.000 0.196 254 E C 1.714 178.565 176.600 0.418 0.000 1.000 254 E CA 1.229 57.819 56.400 0.316 0.000 0.804 254 E CB 0.107 30.020 29.700 0.355 0.000 0.740 254 E HN 0.273 nan 8.360 nan 0.000 0.454 255 Q N 0.030 120.021 119.800 0.318 0.000 2.364 255 Q HA -0.045 4.298 4.340 0.006 0.000 0.207 255 Q C 1.579 177.713 176.000 0.224 0.000 0.970 255 Q CA 0.818 56.772 55.803 0.251 0.000 0.888 255 Q CB -0.115 28.718 28.738 0.158 0.000 0.951 255 Q HN 0.318 nan 8.270 nan 0.000 0.469 256 R N -0.468 120.164 120.500 0.219 0.000 2.313 256 R HA 0.060 4.403 4.340 0.006 0.000 0.199 256 R C -0.135 176.154 176.300 -0.019 0.000 0.958 256 R CA 0.149 56.281 56.100 0.053 0.000 1.047 256 R CB 0.228 30.488 30.300 -0.065 0.000 0.955 256 R HN 0.155 nan 8.270 nan 0.000 0.481 257 Y N 0.147 120.571 120.300 0.207 0.000 2.360 257 Y HA 0.250 4.802 4.550 0.004 0.000 0.337 257 Y C 0.654 176.815 175.900 0.434 0.000 1.039 257 Y CA -0.798 57.495 58.100 0.321 0.000 1.109 257 Y CB 1.862 40.477 38.460 0.258 0.000 1.201 257 Y HN -0.130 nan 8.280 nan 0.000 0.458 258 T N -0.723 114.175 114.554 0.573 0.000 2.893 258 T HA 0.512 4.866 4.350 0.006 0.000 0.291 258 T C -1.150 173.571 174.700 0.035 0.000 1.028 258 T CA -0.847 61.422 62.100 0.281 0.000 0.995 258 T CB 1.357 70.313 68.868 0.146 0.000 1.051 258 T HN 0.773 nan 8.240 nan 0.000 0.470 259 c N 3.877 122.232 118.600 -0.408 0.000 2.322 259 c HA 0.585 5.158 4.570 0.006 0.000 0.324 259 c C -0.315 173.495 174.090 -0.467 0.000 1.284 259 c CA -0.425 55.460 56.329 -0.739 0.000 1.606 259 c CB -0.905 40.995 42.510 -1.017 0.000 2.251 259 c HN 1.000 nan 8.230 nan 0.000 0.502 260 H N 4.198 123.093 119.070 -0.292 0.000 2.459 260 H HA 0.517 5.076 4.556 0.005 0.000 0.332 260 H C -0.738 174.492 175.328 -0.163 0.000 1.094 260 H CA -0.308 55.642 56.048 -0.165 0.000 1.224 260 H CB 1.833 31.532 29.762 -0.106 0.000 1.449 260 H HN 0.492 nan 8.280 nan 0.000 0.484 261 V N 4.291 124.173 119.914 -0.054 0.000 2.407 261 V HA 0.166 4.289 4.120 0.006 0.000 0.291 261 V C -0.280 175.796 176.094 -0.030 0.000 1.018 261 V CA -0.737 61.522 62.300 -0.069 0.000 0.842 261 V CB 1.695 33.461 31.823 -0.096 0.000 0.996 261 V HN 0.739 nan 8.190 nan 0.000 0.426 262 Q N 4.355 124.137 119.800 -0.030 0.000 2.368 262 Q HA 0.490 4.833 4.340 0.006 0.000 0.263 262 Q C -0.954 175.044 176.000 -0.002 0.000 1.009 262 Q CA -0.350 55.445 55.803 -0.014 0.000 0.818 262 Q CB 1.929 30.653 28.738 -0.023 0.000 1.239 262 Q HN 0.808 nan 8.270 nan 0.000 0.464 263 H N 1.715 120.725 119.070 -0.100 0.000 2.806 263 H HA 0.089 4.648 4.556 0.006 0.000 0.367 263 H C 0.230 175.527 175.328 -0.052 0.000 1.136 263 H CA -0.238 55.742 56.048 -0.113 0.000 1.178 263 H CB 2.004 31.664 29.762 -0.171 0.000 1.718 263 H HN 0.822 nan 8.280 nan 0.000 0.540 264 E N 2.508 122.322 120.200 -0.643 0.000 2.147 264 E HA -0.151 4.203 4.350 0.006 0.000 0.199 264 E C 1.475 177.993 176.600 -0.136 0.000 1.005 264 E CA 1.625 57.809 56.400 -0.359 0.000 0.810 264 E CB -0.244 29.222 29.700 -0.391 0.000 0.736 264 E HN 0.840 nan 8.360 nan 0.000 0.460 265 G N 0.452 109.257 108.800 0.008 0.000 2.572 265 G HA2 -0.015 3.949 3.960 0.006 0.000 0.216 265 G HA3 -0.015 3.949 3.960 0.006 0.000 0.216 265 G C 0.637 175.641 174.900 0.174 0.000 1.133 265 G CA -0.147 45.087 45.100 0.222 0.000 0.791 265 G HN 0.093 nan 8.290 nan 0.000 0.538 266 L N 1.706 123.024 121.223 0.159 0.000 2.281 266 L HA 0.227 4.571 4.340 0.006 0.000 0.285 266 L C -0.749 176.152 176.870 0.051 0.000 1.074 266 L CA -1.673 53.224 54.840 0.094 0.000 0.817 266 L CB 1.735 43.842 42.059 0.080 0.000 1.168 266 L HN -0.008 nan 8.230 nan 0.000 0.434 267 P HA -0.102 nan 4.420 nan 0.000 0.217 267 P C -0.244 177.068 177.300 0.021 0.000 1.150 267 P CA 1.309 64.427 63.100 0.029 0.000 0.832 267 P CB 0.358 32.075 31.700 0.029 0.000 0.787 268 K N -0.443 119.970 120.400 0.022 0.000 2.513 268 K HA 0.436 4.760 4.320 0.006 0.000 0.251 268 K C -2.793 173.817 176.600 0.016 0.000 0.939 268 K CA -2.354 53.943 56.287 0.017 0.000 0.793 268 K CB 1.801 34.310 32.500 0.015 0.000 1.241 268 K HN -0.212 nan 8.250 nan 0.000 0.431 269 P HA -0.065 nan 4.420 nan 0.000 0.266 269 P C -0.780 176.520 177.300 0.000 0.000 1.180 269 P CA 0.312 63.422 63.100 0.017 0.000 0.765 269 P CB 0.469 32.193 31.700 0.039 0.000 0.806 270 L N 1.984 123.192 121.223 -0.026 0.000 2.334 270 L HA 0.450 4.794 4.340 0.006 0.000 0.275 270 L C 0.450 177.221 176.870 -0.165 0.000 1.036 270 L CA -0.289 54.512 54.840 -0.066 0.000 0.807 270 L CB 1.526 43.553 42.059 -0.053 0.000 1.231 270 L HN 0.273 nan 8.230 nan 0.000 0.438 271 T N 3.840 118.276 114.554 -0.197 0.000 2.809 271 T HA 0.612 4.965 4.350 0.006 0.000 0.284 271 T C -0.489 174.092 174.700 -0.199 0.000 0.992 271 T CA -0.394 61.495 62.100 -0.351 0.000 0.957 271 T CB 1.127 69.811 68.868 -0.306 0.000 0.942 271 T HN 0.269 nan 8.240 nan 0.000 0.439 272 L N 4.089 125.189 121.223 -0.204 0.000 2.385 272 L HA 0.702 5.046 4.340 0.006 0.000 0.273 272 L C 0.098 176.980 176.870 0.021 0.000 0.990 272 L CA -1.070 53.730 54.840 -0.066 0.000 0.821 272 L CB 2.102 44.134 42.059 -0.045 0.000 1.279 272 L HN 0.643 nan 8.230 nan 0.000 0.412 273 R N 1.661 122.226 120.500 0.109 0.000 2.939 273 R HA 0.501 4.844 4.340 0.006 0.000 0.254 273 R C -1.324 175.154 176.300 0.296 0.000 1.123 273 R CA -0.825 55.414 56.100 0.232 0.000 1.020 273 R CB 1.608 32.018 30.300 0.184 0.000 1.206 273 R HN 0.644 nan 8.270 nan 0.000 0.491 274 W N 2.190 123.589 121.300 0.166 0.000 2.294 274 W HA 0.406 5.072 4.660 0.010 0.000 0.314 274 W C -1.629 174.933 176.519 0.071 0.000 1.044 274 W CA -0.591 56.833 57.345 0.131 0.000 1.284 274 W CB 1.367 30.927 29.460 0.165 0.000 1.231 274 W HN 0.710 nan 8.180 nan 0.000 0.419 275 E N 6.038 125.876 120.200 -0.603 0.000 2.176 275 E HA 0.396 4.750 4.350 0.006 0.000 0.267 275 E C -1.917 174.024 176.600 -1.098 0.000 0.893 275 E CA -1.537 54.451 56.400 -0.687 0.000 0.761 275 E CB 1.297 30.809 29.700 -0.314 0.000 1.133 275 E HN 0.236 nan 8.360 nan 0.000 0.409 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.639 63.100 -0.769 0.000 0.800 276 P CB 0.000 31.497 31.700 -0.337 0.000 0.726