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 3bo8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQKMEPRAP DATA SEQUENCE WIEQEGPEYW DQETRNMKAH SQTDRANLGT LRGYYNQSED GSHTIQIMYG DATA SEQUENCE cDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAV DATA SEQUENCE HAAEQRRVYL EGRcVDGLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRW 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 3.984 3.960 0.040 0.000 0.244 1 G C 0.000 174.715 174.900 -0.308 0.000 0.946 1 G CA 0.000 45.000 45.100 -0.167 0.000 0.502 2 S N -0.084 115.441 115.700 -0.292 0.000 2.603 2 S HA 0.676 5.170 4.470 0.040 0.000 0.268 2 S C -0.455 173.862 174.600 -0.473 0.000 1.317 2 S CA -0.384 57.662 58.200 -0.256 0.000 1.012 2 S CB 0.588 63.713 63.200 -0.125 0.000 0.926 2 S HN 0.533 nan 8.310 nan 0.000 0.539 3 H N -0.071 119.005 119.070 0.010 0.000 2.946 3 H HA 0.621 5.179 4.556 0.004 0.000 0.365 3 H C -0.617 174.740 175.328 0.049 0.000 1.197 3 H CA -0.639 55.426 56.048 0.030 0.000 1.131 3 H CB 1.943 31.719 29.762 0.023 0.000 1.849 3 H HN 0.700 nan 8.280 nan 0.000 0.555 4 S N 0.981 116.810 115.700 0.215 0.000 2.564 4 S HA 0.636 5.130 4.470 0.040 0.000 0.274 4 S C -0.707 174.020 174.600 0.212 0.000 1.124 4 S CA -0.944 57.362 58.200 0.178 0.000 0.869 4 S CB 2.724 66.000 63.200 0.126 0.000 1.105 4 S HN 0.604 nan 8.310 nan 0.000 0.472 5 M N 2.348 122.085 119.600 0.229 0.000 2.326 5 M HA 0.640 5.145 4.480 0.040 0.000 0.306 5 M C -1.567 174.876 176.300 0.237 0.000 1.054 5 M CA -0.385 55.082 55.300 0.277 0.000 0.922 5 M CB 1.555 34.358 32.600 0.339 0.000 1.632 5 M HN 0.777 nan 8.290 nan 0.000 0.436 6 R N 3.480 124.065 120.500 0.142 0.000 2.673 6 R HA 0.451 4.815 4.340 0.040 0.000 0.281 6 R C -2.094 173.995 176.300 -0.351 0.000 0.991 6 R CA -0.586 55.449 56.100 -0.110 0.000 0.896 6 R CB 1.940 32.041 30.300 -0.331 0.000 1.201 6 R HN 0.725 nan 8.270 nan 0.000 0.457 7 Y N 1.377 121.411 120.300 -0.442 0.000 2.377 7 Y HA 0.498 5.069 4.550 0.037 0.000 0.339 7 Y C -0.273 175.026 175.900 -1.001 0.000 1.011 7 Y CA -0.494 57.211 58.100 -0.659 0.000 1.093 7 Y CB 1.529 39.565 38.460 -0.706 0.000 1.201 7 Y HN 0.367 nan 8.280 nan 0.000 0.455 8 F N 3.418 123.072 119.950 -0.493 0.000 2.507 8 F HA 0.599 5.151 4.527 0.042 0.000 0.325 8 F C -1.131 174.311 175.800 -0.596 0.000 1.116 8 F CA -1.114 56.690 58.000 -0.327 0.000 0.930 8 F CB 1.187 40.112 39.000 -0.125 0.000 1.146 8 F HN 0.211 nan 8.300 nan 0.000 0.447 9 F N 0.569 120.601 119.950 0.137 0.000 2.540 9 F HA 0.666 5.216 4.527 0.038 0.000 0.317 9 F C -0.228 175.658 175.800 0.143 0.000 1.104 9 F CA -0.845 57.174 58.000 0.032 0.000 0.913 9 F CB 2.494 41.485 39.000 -0.015 0.000 1.170 9 F HN 0.217 nan 8.300 nan 0.000 0.450 10 T N 1.449 116.143 114.554 0.233 0.000 2.881 10 T HA 0.485 4.859 4.350 0.040 0.000 0.291 10 T C -0.853 174.018 174.700 0.285 0.000 0.990 10 T CA -0.815 61.424 62.100 0.232 0.000 0.976 10 T CB 1.577 70.514 68.868 0.115 0.000 0.970 10 T HN 0.452 nan 8.240 nan 0.000 0.438 11 S N 2.158 118.067 115.700 0.348 0.000 2.478 11 S HA 0.685 5.179 4.470 0.040 0.000 0.312 11 S C -0.462 174.275 174.600 0.228 0.000 1.094 11 S CA -0.671 57.736 58.200 0.346 0.000 1.081 11 S CB 1.245 64.671 63.200 0.377 0.000 1.007 11 S HN 0.524 nan 8.310 nan 0.000 0.475 12 V N 3.367 123.391 119.914 0.183 0.000 2.487 12 V HA 0.488 4.632 4.120 0.040 0.000 0.298 12 V C 0.255 176.419 176.094 0.117 0.000 1.028 12 V CA -0.947 61.430 62.300 0.128 0.000 0.860 12 V CB 1.807 33.681 31.823 0.085 0.000 0.991 12 V HN 0.960 nan 8.190 nan 0.000 0.427 13 S N 5.084 120.854 115.700 0.117 0.000 2.576 13 S HA 0.515 5.009 4.470 0.040 0.000 0.276 13 S C -0.004 174.636 174.600 0.066 0.000 1.339 13 S CA -0.625 57.637 58.200 0.103 0.000 1.039 13 S CB 0.683 63.964 63.200 0.136 0.000 0.902 13 S HN 0.713 nan 8.310 nan 0.000 0.516 14 R N 1.714 122.249 120.500 0.059 0.000 2.585 14 R HA 0.306 4.670 4.340 0.040 0.000 0.278 14 R C -3.000 173.322 176.300 0.036 0.000 1.663 14 R CA -1.663 54.461 56.100 0.039 0.000 1.592 14 R CB 0.917 31.242 30.300 0.041 0.000 1.200 14 R HN 0.471 nan 8.270 nan 0.000 0.611 15 P HA -0.038 nan 4.420 nan 0.000 0.262 15 P C 0.949 178.264 177.300 0.025 0.000 1.182 15 P CA 1.146 64.267 63.100 0.035 0.000 0.761 15 P CB 0.827 32.549 31.700 0.036 0.000 0.795 16 G N 3.412 112.226 108.800 0.024 0.000 2.267 16 G HA2 -0.325 3.659 3.960 0.040 0.000 0.257 16 G HA3 -0.325 3.659 3.960 0.040 0.000 0.257 16 G C 0.596 175.507 174.900 0.018 0.000 0.998 16 G CA -0.136 44.975 45.100 0.019 0.000 0.620 16 G HN 0.584 nan 8.290 nan 0.000 0.529 17 R N 0.506 121.019 120.500 0.021 0.000 2.865 17 R HA 0.503 4.867 4.340 0.040 0.000 0.370 17 R C 1.176 177.492 176.300 0.027 0.000 1.168 17 R CA 0.328 56.440 56.100 0.021 0.000 1.058 17 R CB 0.420 30.731 30.300 0.019 0.000 1.419 17 R HN 1.424 nan 8.270 nan 0.000 0.580 18 G N 1.193 110.009 108.800 0.028 0.000 2.642 18 G HA2 -0.247 3.737 3.960 0.040 0.000 0.231 18 G HA3 -0.247 3.737 3.960 0.040 0.000 0.231 18 G C -0.533 174.392 174.900 0.041 0.000 1.338 18 G CA -0.767 44.352 45.100 0.032 0.000 0.883 18 G HN 0.245 nan 8.290 nan 0.000 0.570 19 E N 1.256 121.484 120.200 0.047 0.000 2.392 19 E HA 0.367 4.741 4.350 0.040 0.000 0.259 19 E C -1.945 174.701 176.600 0.077 0.000 1.108 19 E CA -1.193 55.242 56.400 0.058 0.000 0.916 19 E CB -0.065 29.671 29.700 0.061 0.000 0.989 19 E HN 0.286 nan 8.360 nan 0.000 0.432 20 P HA 0.003 nan 4.420 nan 0.000 0.267 20 P C -0.209 177.185 177.300 0.157 0.000 1.200 20 P CA 0.044 63.216 63.100 0.119 0.000 0.772 20 P CB 0.421 32.199 31.700 0.130 0.000 0.855 21 R N 2.902 123.494 120.500 0.153 0.000 2.316 21 R HA 0.346 4.710 4.340 0.040 0.000 0.314 21 R C -1.323 175.139 176.300 0.269 0.000 1.069 21 R CA 0.015 56.218 56.100 0.171 0.000 0.959 21 R CB -0.841 29.522 30.300 0.106 0.000 0.987 21 R HN 0.340 nan 8.270 nan 0.000 0.446 22 F N 6.297 126.337 119.950 0.149 0.000 2.467 22 F HA 0.580 5.131 4.527 0.039 0.000 0.336 22 F C -1.134 174.797 175.800 0.218 0.000 1.123 22 F CA -1.167 56.952 58.000 0.199 0.000 0.964 22 F CB 0.912 40.054 39.000 0.236 0.000 1.136 22 F HN 0.419 nan 8.300 nan 0.000 0.447 23 I N 5.815 126.100 120.570 -0.475 0.000 2.499 23 I HA 0.636 4.830 4.170 0.040 0.000 0.288 23 I C -0.906 174.841 176.117 -0.617 0.000 1.048 23 I CA -0.945 60.089 61.300 -0.443 0.000 1.062 23 I CB 1.872 39.770 38.000 -0.171 0.000 1.238 23 I HN 0.778 nan 8.210 nan 0.000 0.426 24 A N 6.384 128.877 122.820 -0.545 0.000 2.355 24 A HA 0.890 5.234 4.320 0.040 0.000 0.317 24 A C -0.780 176.637 177.584 -0.278 0.000 1.094 24 A CA -0.569 51.185 52.037 -0.471 0.000 0.764 24 A CB 1.722 20.530 19.000 -0.320 0.000 1.230 24 A HN 0.580 nan 8.150 nan 0.000 0.448 25 V N -0.340 119.404 119.914 -0.284 0.000 2.876 25 V HA 0.983 5.127 4.120 0.040 0.000 0.312 25 V C 0.059 175.996 176.094 -0.262 0.000 1.085 25 V CA -0.145 62.028 62.300 -0.212 0.000 0.945 25 V CB 1.508 33.273 31.823 -0.096 0.000 1.017 25 V HN 1.456 nan 8.190 nan 0.000 0.428 26 G N 2.007 110.491 108.800 -0.526 0.000 2.461 26 G HA2 0.706 4.690 3.960 0.040 0.000 0.323 26 G HA3 0.706 4.690 3.960 0.040 0.000 0.323 26 G C -1.934 172.641 174.900 -0.542 0.000 1.229 26 G CA -0.643 43.935 45.100 -0.870 0.000 0.941 26 G HN 0.682 nan 8.290 nan 0.000 0.477 27 Y N 0.400 120.713 120.300 0.022 0.000 2.462 27 Y HA 0.522 5.094 4.550 0.036 0.000 0.346 27 Y C -0.095 176.098 175.900 0.488 0.000 0.976 27 Y CA -0.789 57.537 58.100 0.377 0.000 1.044 27 Y CB 2.931 41.570 38.460 0.298 0.000 1.230 27 Y HN 0.359 nan 8.280 nan 0.000 0.455 28 V N 4.316 124.592 119.914 0.602 0.000 2.357 28 V HA 0.298 4.442 4.120 0.040 0.000 0.284 28 V C -0.306 176.027 176.094 0.398 0.000 1.018 28 V CA -0.765 61.749 62.300 0.358 0.000 0.841 28 V CB 0.740 32.635 31.823 0.120 0.000 0.991 28 V HN 0.978 nan 8.190 nan 0.000 0.437 29 D N 3.320 123.920 120.400 0.335 0.000 3.528 29 D HA -0.234 4.431 4.640 0.040 0.000 0.163 29 D C 0.538 177.043 176.300 0.343 0.000 1.069 29 D CA 1.585 55.762 54.000 0.295 0.000 1.082 29 D CB -0.313 40.686 40.800 0.332 0.000 0.538 29 D HN 0.675 nan 8.370 nan 0.000 0.579 30 D N 0.701 121.325 120.400 0.375 0.000 2.325 30 D HA 0.102 4.766 4.640 0.040 0.000 0.234 30 D C -0.143 176.598 176.300 0.734 0.000 1.122 30 D CA 0.592 54.872 54.000 0.467 0.000 0.850 30 D CB 0.009 40.996 40.800 0.311 0.000 0.921 30 D HN 0.064 nan 8.370 nan 0.000 0.513 31 T N 0.968 115.937 114.554 0.691 0.000 2.791 31 T HA 0.153 4.527 4.350 0.040 0.000 0.288 31 T C 0.025 174.946 174.700 0.368 0.000 0.999 31 T CA -0.571 61.842 62.100 0.522 0.000 0.952 31 T CB 2.398 71.535 68.868 0.449 0.000 0.938 31 T HN -0.030 nan 8.240 nan 0.000 0.444 32 Q N 2.621 122.406 119.800 -0.025 0.000 2.352 32 Q HA 0.305 4.669 4.340 0.040 0.000 0.260 32 Q C -0.193 175.719 176.000 -0.147 0.000 0.976 32 Q CA -0.030 55.458 55.803 -0.525 0.000 0.881 32 Q CB 0.365 28.648 28.738 -0.758 0.000 1.235 32 Q HN 0.855 nan 8.270 nan 0.000 0.419 33 F N 1.873 121.612 119.950 -0.353 0.000 2.883 33 F HA 0.306 4.864 4.527 0.052 0.000 0.351 33 F C -0.629 175.008 175.800 -0.271 0.000 0.970 33 F CA -0.383 57.378 58.000 -0.398 0.000 1.130 33 F CB 0.494 39.150 39.000 -0.574 0.000 1.015 33 F HN 0.219 nan 8.300 nan 0.000 0.585 34 V N 0.746 120.187 119.914 -0.788 0.000 3.159 34 V HA 0.891 5.036 4.120 0.040 0.000 0.308 34 V C -0.987 174.928 176.094 -0.298 0.000 1.190 34 V CA -1.138 60.918 62.300 -0.407 0.000 1.037 34 V CB 1.938 33.559 31.823 -0.336 0.000 1.060 34 V HN 0.607 nan 8.190 nan 0.000 0.437 35 R N 1.518 121.953 120.500 -0.108 0.000 2.680 35 R HA 0.811 5.175 4.340 0.040 0.000 0.269 35 R C -2.236 174.107 176.300 0.072 0.000 1.026 35 R CA -0.630 55.425 56.100 -0.076 0.000 0.889 35 R CB 1.921 32.143 30.300 -0.129 0.000 1.241 35 R HN 0.875 nan 8.270 nan 0.000 0.463 36 F N 1.562 121.458 119.950 -0.090 0.000 2.547 36 F HA 0.490 5.041 4.527 0.040 0.000 0.316 36 F C -1.499 174.240 175.800 -0.102 0.000 1.121 36 F CA -0.540 57.445 58.000 -0.025 0.000 0.911 36 F CB 2.306 41.369 39.000 0.105 0.000 1.179 36 F HN 0.715 nan 8.300 nan 0.000 0.443 37 D N 2.645 122.808 120.400 -0.395 0.000 2.696 37 D HA 0.170 4.834 4.640 0.040 0.000 0.251 37 D C 0.521 176.668 176.300 -0.254 0.000 1.188 37 D CA -0.090 53.791 54.000 -0.199 0.000 0.876 37 D CB 2.215 42.914 40.800 -0.168 0.000 1.334 37 D HN 0.552 nan 8.370 nan 0.000 0.540 38 S N 2.546 118.325 115.700 0.131 0.000 2.419 38 S HA -0.166 4.328 4.470 0.040 0.000 0.233 38 S C 0.851 175.485 174.600 0.057 0.000 1.016 38 S CA 0.921 59.256 58.200 0.224 0.000 0.974 38 S CB 0.063 63.496 63.200 0.388 0.000 0.786 38 S HN 0.393 nan 8.310 nan 0.000 0.492 39 D N 1.862 122.268 120.400 0.009 0.000 2.339 39 D HA 0.466 5.130 4.640 0.040 0.000 0.217 39 D C 0.743 177.009 176.300 -0.057 0.000 1.050 39 D CA 0.485 54.479 54.000 -0.010 0.000 0.856 39 D CB 0.196 40.997 40.800 0.001 0.000 0.922 39 D HN 0.602 nan 8.370 nan 0.000 0.518 40 A N 0.242 122.992 122.820 -0.117 0.000 2.287 40 A HA 0.612 4.956 4.320 0.040 0.000 0.273 40 A C 1.448 178.957 177.584 -0.126 0.000 1.091 40 A CA 0.188 52.141 52.037 -0.140 0.000 0.817 40 A CB 0.751 19.628 19.000 -0.205 0.000 1.069 40 A HN 0.116 nan 8.150 nan 0.000 0.492 41 A N 0.287 123.044 122.820 -0.106 0.000 1.930 41 A HA 0.041 4.385 4.320 0.040 0.000 0.215 41 A C 2.379 179.915 177.584 -0.081 0.000 1.176 41 A CA 1.894 53.885 52.037 -0.076 0.000 0.632 41 A CB -1.100 17.863 19.000 -0.061 0.000 0.819 41 A HN 1.608 nan 8.150 nan 0.000 0.445 42 S N -1.437 114.196 115.700 -0.112 0.000 2.370 42 S HA -0.224 4.270 4.470 0.040 0.000 0.226 42 S C 0.952 175.509 174.600 -0.071 0.000 1.033 42 S CA 1.385 59.527 58.200 -0.095 0.000 1.011 42 S CB -0.372 62.757 63.200 -0.118 0.000 0.852 42 S HN 0.534 nan 8.310 nan 0.000 0.457 43 Q N 0.259 119.974 119.800 -0.142 0.000 2.481 43 Q HA -0.119 4.245 4.340 0.040 0.000 0.272 43 Q C -0.728 175.360 176.000 0.147 0.000 1.157 43 Q CA 1.257 57.026 55.803 -0.056 0.000 0.935 43 Q CB -1.897 26.890 28.738 0.082 0.000 1.338 43 Q HN 0.773 nan 8.270 nan 0.000 0.494 44 K N -0.415 120.003 120.400 0.029 0.000 2.395 44 K HA 0.575 4.919 4.320 0.040 0.000 0.247 44 K C 0.025 176.809 176.600 0.308 0.000 0.973 44 K CA -1.187 55.243 56.287 0.238 0.000 0.828 44 K CB 1.330 33.894 32.500 0.107 0.000 1.272 44 K HN 0.015 nan 8.250 nan 0.000 0.439 45 M N 2.828 122.733 119.600 0.508 0.000 2.239 45 M HA 0.008 4.512 4.480 0.040 0.000 0.348 45 M C -0.626 175.843 176.300 0.281 0.000 1.239 45 M CA 0.939 56.527 55.300 0.480 0.000 1.114 45 M CB 0.347 33.246 32.600 0.499 0.000 1.641 45 M HN 0.376 nan 8.290 nan 0.000 0.453 46 E N 6.160 126.443 120.200 0.139 0.000 2.256 46 E HA 0.589 4.964 4.350 0.040 0.000 0.267 46 E C -2.903 173.660 176.600 -0.061 0.000 0.892 46 E CA -2.224 54.107 56.400 -0.115 0.000 0.775 46 E CB 1.071 30.675 29.700 -0.161 0.000 1.207 46 E HN 0.424 nan 8.360 nan 0.000 0.420 47 P HA 0.194 nan 4.420 nan 0.000 0.275 47 P C -0.062 177.161 177.300 -0.129 0.000 1.227 47 P CA -0.421 62.648 63.100 -0.052 0.000 0.781 47 P CB 0.977 32.584 31.700 -0.154 0.000 0.906 48 R N 0.724 121.133 120.500 -0.151 0.000 2.541 48 R HA 0.480 4.844 4.340 0.040 0.000 0.332 48 R C 0.091 176.261 176.300 -0.217 0.000 0.951 48 R CA -0.258 55.732 56.100 -0.184 0.000 1.136 48 R CB 0.715 30.894 30.300 -0.201 0.000 1.449 48 R HN 0.551 nan 8.270 nan 0.000 0.531 49 A N 0.944 123.574 122.820 -0.316 0.000 2.449 49 A HA 0.632 4.977 4.320 0.040 0.000 0.302 49 A C -2.211 175.093 177.584 -0.465 0.000 1.048 49 A CA -1.335 50.427 52.037 -0.459 0.000 0.708 49 A CB 1.949 20.432 19.000 -0.862 0.000 1.274 49 A HN -0.195 nan 8.150 nan 0.000 0.410 50 P HA -0.172 nan 4.420 nan 0.000 0.215 50 P C 1.431 178.671 177.300 -0.099 0.000 1.157 50 P CA 1.965 64.986 63.100 -0.131 0.000 0.874 50 P CB -0.117 31.576 31.700 -0.011 0.000 0.790 51 W N -0.960 120.344 121.300 0.007 0.000 2.538 51 W HA 0.008 4.702 4.660 0.058 0.000 0.254 51 W C 1.294 177.811 176.519 -0.003 0.000 1.249 51 W CA 0.071 57.412 57.345 -0.005 0.000 1.253 51 W CB -1.391 28.049 29.460 -0.034 0.000 1.130 51 W HN -0.050 nan 8.180 nan 0.000 0.618 52 I N 1.559 121.968 120.570 -0.269 0.000 3.226 52 I HA -0.051 4.143 4.170 0.040 0.000 0.277 52 I C 2.149 178.370 176.117 0.174 0.000 1.243 52 I CA 0.965 62.198 61.300 -0.111 0.000 1.459 52 I CB -0.235 37.612 38.000 -0.255 0.000 1.093 52 I HN -0.147 nan 8.210 nan 0.000 0.453 53 E N 0.230 120.513 120.200 0.138 0.000 2.265 53 E HA -0.263 4.112 4.350 0.040 0.000 0.196 53 E C 1.706 178.450 176.600 0.239 0.000 0.996 53 E CA 1.081 57.601 56.400 0.201 0.000 0.832 53 E CB -0.090 29.639 29.700 0.047 0.000 0.756 53 E HN 0.692 nan 8.360 nan 0.000 0.491 54 Q N 0.801 120.706 119.800 0.174 0.000 2.403 54 Q HA 0.035 4.399 4.340 0.040 0.000 0.203 54 Q C -0.018 176.058 176.000 0.127 0.000 0.932 54 Q CA 0.135 56.022 55.803 0.140 0.000 0.945 54 Q CB 0.259 29.061 28.738 0.106 0.000 1.045 54 Q HN 0.013 nan 8.270 nan 0.000 0.511 55 E N 1.807 122.065 120.200 0.096 0.000 2.392 55 E HA 0.149 4.523 4.350 0.040 0.000 0.264 55 E C 0.214 176.920 176.600 0.177 0.000 1.024 55 E CA 0.506 56.858 56.400 -0.079 0.000 0.903 55 E CB 0.852 30.101 29.700 -0.751 0.000 0.963 55 E HN 0.385 nan 8.360 nan 0.000 0.432 56 G N 2.667 111.553 108.800 0.143 0.000 2.616 56 G HA2 0.175 4.159 3.960 0.040 0.000 0.268 56 G HA3 0.175 4.159 3.960 0.040 0.000 0.268 56 G C -1.613 173.496 174.900 0.350 0.000 1.213 56 G CA -1.013 44.226 45.100 0.232 0.000 0.926 56 G HN 0.278 nan 8.290 nan 0.000 0.523 57 P HA -0.096 nan 4.420 nan 0.000 0.217 57 P C 1.585 179.048 177.300 0.273 0.000 1.148 57 P CA 0.942 64.233 63.100 0.319 0.000 0.828 57 P CB 0.319 32.137 31.700 0.196 0.000 0.783 58 E N -1.784 118.536 120.200 0.201 0.000 2.152 58 E HA -0.170 4.205 4.350 0.040 0.000 0.192 58 E C 1.912 178.597 176.600 0.141 0.000 0.983 58 E CA 0.826 57.315 56.400 0.150 0.000 0.818 58 E CB -0.897 28.872 29.700 0.114 0.000 0.758 58 E HN 0.403 nan 8.360 nan 0.000 0.467 59 Y N -0.214 120.087 120.300 0.002 0.000 2.114 59 Y HA -0.248 4.325 4.550 0.038 0.000 0.284 59 Y C 2.024 177.845 175.900 -0.131 0.000 1.143 59 Y CA 1.895 59.921 58.100 -0.124 0.000 1.135 59 Y CB -0.586 37.697 38.460 -0.295 0.000 0.980 59 Y HN -0.009 nan 8.280 nan 0.000 0.499 60 W N 0.984 122.432 121.300 0.247 0.000 2.338 60 W HA -0.204 4.483 4.660 0.046 0.000 0.304 60 W C 2.206 178.751 176.519 0.044 0.000 1.212 60 W CA 1.149 58.574 57.345 0.134 0.000 1.264 60 W CB -0.514 29.058 29.460 0.188 0.000 1.142 60 W HN 0.097 nan 8.180 nan 0.000 0.512 61 D N -0.293 120.256 120.400 0.249 0.000 2.092 61 D HA -0.264 4.400 4.640 0.040 0.000 0.193 61 D C 2.009 178.348 176.300 0.065 0.000 0.994 61 D CA 1.774 55.862 54.000 0.147 0.000 0.828 61 D CB -0.901 39.973 40.800 0.123 0.000 0.963 61 D HN 0.276 nan 8.370 nan 0.000 0.450 62 Q N 0.390 120.191 119.800 0.003 0.000 2.050 62 Q HA -0.179 4.185 4.340 0.040 0.000 0.202 62 Q C 1.656 177.600 176.000 -0.094 0.000 0.980 62 Q CA 1.143 56.916 55.803 -0.051 0.000 0.840 62 Q CB 0.137 28.833 28.738 -0.071 0.000 0.898 62 Q HN 0.124 nan 8.270 nan 0.000 0.424 63 E N 0.155 120.244 120.200 -0.186 0.000 2.077 63 E HA -0.115 4.259 4.350 0.040 0.000 0.193 63 E C 2.081 178.678 176.600 -0.004 0.000 0.989 63 E CA 1.607 57.910 56.400 -0.161 0.000 0.800 63 E CB -0.495 29.007 29.700 -0.329 0.000 0.746 63 E HN 0.401 nan 8.360 nan 0.000 0.452 64 T N 1.275 115.879 114.554 0.083 0.000 2.684 64 T HA -0.141 4.233 4.350 0.040 0.000 0.267 64 T C 1.965 176.675 174.700 0.016 0.000 1.036 64 T CA 1.266 63.444 62.100 0.130 0.000 1.148 64 T CB -0.121 68.879 68.868 0.220 0.000 0.863 64 T HN 0.144 nan 8.240 nan 0.000 0.436 65 R N 0.975 121.478 120.500 0.005 0.000 2.083 65 R HA -0.085 4.279 4.340 0.040 0.000 0.237 65 R C 2.432 178.687 176.300 -0.074 0.000 1.137 65 R CA 1.498 57.580 56.100 -0.030 0.000 0.951 65 R CB -0.309 29.978 30.300 -0.020 0.000 0.851 65 R HN 0.341 nan 8.270 nan 0.000 0.434 66 N N 0.080 118.737 118.700 -0.072 0.000 2.149 66 N HA -0.145 4.619 4.740 0.040 0.000 0.188 66 N C 1.678 177.136 175.510 -0.087 0.000 1.019 66 N CA 1.309 54.311 53.050 -0.080 0.000 0.857 66 N CB -0.109 38.336 38.487 -0.069 0.000 0.997 66 N HN 0.162 nan 8.380 nan 0.000 0.426 67 M N 1.055 120.578 119.600 -0.129 0.000 2.156 67 M HA -0.015 4.489 4.480 0.040 0.000 0.264 67 M C 1.782 177.813 176.300 -0.447 0.000 1.067 67 M CA 1.137 56.290 55.300 -0.244 0.000 1.131 67 M CB -0.795 31.495 32.600 -0.516 0.000 1.368 67 M HN 0.104 nan 8.290 nan 0.000 0.416 68 K N 0.279 120.445 120.400 -0.389 0.000 2.063 68 K HA -0.092 4.252 4.320 0.040 0.000 0.208 68 K C 2.111 178.560 176.600 -0.251 0.000 1.048 68 K CA 1.559 57.673 56.287 -0.288 0.000 0.928 68 K CB -0.289 32.136 32.500 -0.125 0.000 0.713 68 K HN 0.291 nan 8.250 nan 0.000 0.442 69 A N 0.860 123.562 122.820 -0.197 0.000 1.877 69 A HA -0.225 4.119 4.320 0.040 0.000 0.216 69 A C 1.951 179.394 177.584 -0.234 0.000 1.186 69 A CA 1.746 53.674 52.037 -0.182 0.000 0.620 69 A CB -0.806 18.106 19.000 -0.147 0.000 0.822 69 A HN 0.419 nan 8.150 nan 0.000 0.443 70 H N -0.631 118.231 119.070 -0.347 0.000 2.319 70 H HA -0.121 4.459 4.556 0.040 0.000 0.299 70 H C 2.529 177.505 175.328 -0.588 0.000 1.092 70 H CA 1.960 57.761 56.048 -0.410 0.000 1.302 70 H CB -0.018 29.526 29.762 -0.363 0.000 1.373 70 H HN 0.471 nan 8.280 nan 0.000 0.497 71 S N -0.569 114.667 115.700 -0.773 0.000 2.359 71 S HA -0.247 4.247 4.470 0.040 0.000 0.223 71 S C 2.139 176.501 174.600 -0.397 0.000 1.039 71 S CA 1.750 59.382 58.200 -0.946 0.000 1.042 71 S CB -0.210 62.480 63.200 -0.849 0.000 0.915 71 S HN 0.499 nan 8.310 nan 0.000 0.439 72 Q N 0.175 119.800 119.800 -0.291 0.000 2.079 72 Q HA -0.040 4.324 4.340 0.040 0.000 0.200 72 Q C 2.441 178.341 176.000 -0.166 0.000 0.974 72 Q CA 1.751 57.446 55.803 -0.179 0.000 0.840 72 Q CB -1.291 27.361 28.738 -0.143 0.000 0.898 72 Q HN 0.605 nan 8.270 nan 0.000 0.430 73 T N 1.752 116.180 114.554 -0.209 0.000 2.684 73 T HA -0.148 4.226 4.350 0.040 0.000 0.267 73 T C 1.249 175.846 174.700 -0.173 0.000 1.036 73 T CA 1.599 63.578 62.100 -0.201 0.000 1.148 73 T CB -0.253 68.447 68.868 -0.279 0.000 0.863 73 T HN 0.203 nan 8.240 nan 0.000 0.436 74 D N 0.452 120.744 120.400 -0.181 0.000 2.117 74 D HA -0.056 4.608 4.640 0.040 0.000 0.197 74 D C 2.233 178.509 176.300 -0.040 0.000 0.987 74 D CA 0.837 54.795 54.000 -0.069 0.000 0.829 74 D CB -0.278 40.549 40.800 0.045 0.000 0.961 74 D HN 0.285 nan 8.370 nan 0.000 0.460 75 R N 0.383 120.848 120.500 -0.058 0.000 2.083 75 R HA -0.111 4.253 4.340 0.040 0.000 0.237 75 R C 2.052 178.321 176.300 -0.051 0.000 1.137 75 R CA 1.568 57.649 56.100 -0.032 0.000 0.951 75 R CB -0.152 30.124 30.300 -0.040 0.000 0.851 75 R HN 0.125 nan 8.270 nan 0.000 0.434 76 A N 0.874 123.647 122.820 -0.079 0.000 1.930 76 A HA -0.133 4.212 4.320 0.040 0.000 0.217 76 A C 1.753 179.262 177.584 -0.124 0.000 1.175 76 A CA 1.468 53.450 52.037 -0.091 0.000 0.627 76 A CB -0.484 18.461 19.000 -0.093 0.000 0.815 76 A HN 0.381 nan 8.150 nan 0.000 0.443 77 N N 0.091 118.713 118.700 -0.130 0.000 2.244 77 N HA -0.054 4.710 4.740 0.040 0.000 0.183 77 N C 1.594 176.975 175.510 -0.215 0.000 1.016 77 N CA 0.975 53.913 53.050 -0.186 0.000 0.866 77 N CB -0.452 37.943 38.487 -0.153 0.000 0.980 77 N HN 0.504 nan 8.380 nan 0.000 0.430 78 L N 0.187 121.346 121.223 -0.107 0.000 2.046 78 L HA -0.105 4.259 4.340 0.040 0.000 0.208 78 L C 2.402 179.209 176.870 -0.104 0.000 1.077 78 L CA 1.467 56.279 54.840 -0.047 0.000 0.747 78 L CB -0.806 41.286 42.059 0.055 0.000 0.896 78 L HN 0.203 nan 8.230 nan 0.000 0.432 79 G N -1.100 107.635 108.800 -0.109 0.000 2.421 79 G HA2 -0.237 3.748 3.960 0.040 0.000 0.216 79 G HA3 -0.237 3.748 3.960 0.040 0.000 0.216 79 G C 1.555 176.322 174.900 -0.221 0.000 1.171 79 G CA 1.232 46.258 45.100 -0.123 0.000 0.775 79 G HN 0.284 nan 8.290 nan 0.000 0.543 80 T N 1.468 115.835 114.554 -0.311 0.000 2.665 80 T HA -0.082 4.292 4.350 0.040 0.000 0.268 80 T C 2.392 176.626 174.700 -0.776 0.000 1.035 80 T CA 1.084 62.862 62.100 -0.536 0.000 1.151 80 T CB -0.243 68.289 68.868 -0.560 0.000 0.862 80 T HN 0.124 nan 8.240 nan 0.000 0.438 81 L N 0.293 121.116 121.223 -0.667 0.000 2.093 81 L HA -0.015 4.349 4.340 0.040 0.000 0.208 81 L C 2.879 179.571 176.870 -0.296 0.000 1.085 81 L CA 1.139 55.580 54.840 -0.664 0.000 0.755 81 L CB -0.512 40.961 42.059 -0.977 0.000 0.904 81 L HN 0.191 nan 8.230 nan 0.000 0.435 82 R N 0.412 120.778 120.500 -0.224 0.000 2.091 82 R HA -0.170 4.194 4.340 0.040 0.000 0.238 82 R C 2.224 178.496 176.300 -0.047 0.000 1.136 82 R CA 1.707 57.753 56.100 -0.089 0.000 0.959 82 R CB -0.471 29.784 30.300 -0.075 0.000 0.856 82 R HN 0.376 nan 8.270 nan 0.000 0.437 83 G N -0.379 108.350 108.800 -0.119 0.000 2.421 83 G HA2 -0.256 3.728 3.960 0.040 0.000 0.216 83 G HA3 -0.256 3.728 3.960 0.040 0.000 0.216 83 G C 0.961 175.883 174.900 0.036 0.000 1.171 83 G CA 0.603 45.670 45.100 -0.055 0.000 0.775 83 G HN 0.297 nan 8.290 nan 0.000 0.543 84 Y N -0.096 120.095 120.300 -0.183 0.000 2.207 84 Y HA -0.053 4.521 4.550 0.040 0.000 0.287 84 Y C 2.305 178.029 175.900 -0.294 0.000 1.156 84 Y CA 0.173 58.096 58.100 -0.295 0.000 1.182 84 Y CB -0.861 37.304 38.460 -0.493 0.000 0.979 84 Y HN 0.309 nan 8.280 nan 0.000 0.521 85 Y N -0.165 120.201 120.300 0.110 0.000 2.482 85 Y HA 0.089 4.663 4.550 0.040 0.000 0.270 85 Y C 0.563 176.496 175.900 0.055 0.000 1.152 85 Y CA -0.223 57.927 58.100 0.083 0.000 1.292 85 Y CB -0.397 38.120 38.460 0.096 0.000 1.070 85 Y HN 0.114 nan 8.280 nan 0.000 0.528 86 N N 1.132 119.924 118.700 0.152 0.000 2.740 86 N HA -0.225 4.539 4.740 0.040 0.000 0.248 86 N C -0.673 174.898 175.510 0.102 0.000 1.062 86 N CA 0.683 53.793 53.050 0.101 0.000 0.704 86 N CB -1.432 37.105 38.487 0.083 0.000 0.968 86 N HN 0.525 nan 8.380 nan 0.000 0.547 87 Q N 0.275 120.137 119.800 0.103 0.000 2.260 87 Q HA 0.369 4.733 4.340 0.040 0.000 0.242 87 Q C 0.566 176.620 176.000 0.089 0.000 0.932 87 Q CA -0.492 55.368 55.803 0.096 0.000 0.891 87 Q CB 0.895 29.662 28.738 0.048 0.000 1.222 87 Q HN 0.396 nan 8.270 nan 0.000 0.453 88 S N 0.252 116.018 115.700 0.110 0.000 2.560 88 S HA -0.049 4.445 4.470 0.040 0.000 0.284 88 S C 0.959 175.626 174.600 0.112 0.000 1.327 88 S CA -0.216 58.040 58.200 0.093 0.000 1.055 88 S CB 0.701 63.949 63.200 0.080 0.000 0.868 88 S HN 0.813 nan 8.310 nan 0.000 0.506 89 E N 1.341 121.588 120.200 0.078 0.000 2.267 89 E HA -0.248 4.126 4.350 0.040 0.000 0.197 89 E C 0.254 176.901 176.600 0.080 0.000 0.998 89 E CA 1.326 57.772 56.400 0.075 0.000 0.830 89 E CB -0.387 29.342 29.700 0.048 0.000 0.751 89 E HN 0.699 nan 8.360 nan 0.000 0.491 90 D N 1.500 121.942 120.400 0.069 0.000 2.264 90 D HA 0.007 4.671 4.640 0.040 0.000 0.208 90 D C 0.869 177.191 176.300 0.036 0.000 0.966 90 D CA 1.178 55.205 54.000 0.046 0.000 0.864 90 D CB -0.271 40.548 40.800 0.032 0.000 0.933 90 D HN 0.282 nan 8.370 nan 0.000 0.499 91 G N -0.190 108.649 108.800 0.064 0.000 2.400 91 G HA2 0.320 4.304 3.960 0.040 0.000 0.301 91 G HA3 0.320 4.304 3.960 0.040 0.000 0.301 91 G C -0.354 174.473 174.900 -0.123 0.000 1.154 91 G CA -0.338 44.733 45.100 -0.048 0.000 0.852 91 G HN 0.046 nan 8.290 nan 0.000 0.511 92 S N 0.836 116.386 115.700 -0.249 0.000 2.513 92 S HA 0.443 4.937 4.470 0.040 0.000 0.276 92 S C -0.312 173.990 174.600 -0.495 0.000 1.254 92 S CA -0.671 57.405 58.200 -0.208 0.000 1.053 92 S CB 0.141 63.269 63.200 -0.120 0.000 0.958 92 S HN 0.587 nan 8.310 nan 0.000 0.491 93 H N 1.999 121.061 119.070 -0.013 0.000 2.865 93 H HA 0.471 5.052 4.556 0.040 0.000 0.372 93 H C -0.726 174.595 175.328 -0.012 0.000 1.173 93 H CA -0.626 55.377 56.048 -0.075 0.000 1.147 93 H CB 1.986 31.742 29.762 -0.010 0.000 1.805 93 H HN 0.534 nan 8.280 nan 0.000 0.553 94 T N 2.548 117.128 114.554 0.043 0.000 2.848 94 T HA 0.452 4.826 4.350 0.040 0.000 0.285 94 T C 0.369 175.185 174.700 0.193 0.000 0.995 94 T CA -0.586 61.572 62.100 0.098 0.000 0.970 94 T CB 1.062 69.951 68.868 0.035 0.000 0.976 94 T HN 0.291 nan 8.240 nan 0.000 0.441 95 I N 3.084 123.808 120.570 0.257 0.000 2.377 95 I HA 0.389 4.583 4.170 0.040 0.000 0.293 95 I C -0.018 176.271 176.117 0.287 0.000 0.987 95 I CA -0.704 60.768 61.300 0.287 0.000 1.185 95 I CB 1.657 39.805 38.000 0.246 0.000 1.341 95 I HN 0.449 nan 8.210 nan 0.000 0.455 96 Q N 6.124 126.098 119.800 0.290 0.000 2.365 96 Q HA 0.716 5.080 4.340 0.040 0.000 0.269 96 Q C -1.216 175.012 176.000 0.380 0.000 1.061 96 Q CA -0.616 55.381 55.803 0.324 0.000 0.816 96 Q CB 3.384 32.278 28.738 0.261 0.000 1.325 96 Q HN 0.520 nan 8.270 nan 0.000 0.446 97 I N 2.054 122.909 120.570 0.474 0.000 2.647 97 I HA 0.493 4.688 4.170 0.040 0.000 0.295 97 I C -0.996 175.429 176.117 0.515 0.000 1.078 97 I CA -0.837 60.773 61.300 0.516 0.000 1.048 97 I CB 2.036 40.381 38.000 0.575 0.000 1.239 97 I HN 0.448 nan 8.210 nan 0.000 0.421 98 M N 7.349 127.189 119.600 0.401 0.000 2.464 98 M HA 0.525 5.029 4.480 0.040 0.000 0.308 98 M C -2.070 174.416 176.300 0.309 0.000 1.127 98 M CA -0.463 54.937 55.300 0.168 0.000 0.913 98 M CB 2.037 34.689 32.600 0.087 0.000 1.689 98 M HN 0.598 nan 8.290 nan 0.000 0.445 99 Y N 1.243 121.689 120.300 0.243 0.000 2.670 99 Y HA 0.932 5.504 4.550 0.036 0.000 0.334 99 Y C -0.575 175.526 175.900 0.335 0.000 1.185 99 Y CA -0.485 57.814 58.100 0.331 0.000 1.053 99 Y CB 0.963 39.663 38.460 0.400 0.000 1.298 99 Y HN 0.974 nan 8.280 nan 0.000 0.459 100 G N -0.742 108.484 108.800 0.710 0.000 2.327 100 G HA2 0.489 4.473 3.960 0.040 0.000 0.291 100 G HA3 0.489 4.473 3.960 0.040 0.000 0.291 100 G C -1.620 173.612 174.900 0.554 0.000 1.290 100 G CA -0.401 45.056 45.100 0.595 0.000 0.857 100 G HN 1.702 nan 8.290 nan 0.000 0.520 101 c N -1.058 117.795 118.600 0.420 0.000 3.090 101 c HA 0.901 5.495 4.570 0.040 0.000 0.305 101 c C -1.464 172.760 174.090 0.223 0.000 1.292 101 c CA -1.213 55.308 56.329 0.320 0.000 1.482 101 c CB 1.713 44.408 42.510 0.309 0.000 1.897 101 c HN 0.738 nan 8.230 nan 0.000 0.469 102 D N 1.107 121.549 120.400 0.070 0.000 2.362 102 D HA 0.664 5.328 4.640 0.040 0.000 0.247 102 D C -0.182 176.076 176.300 -0.070 0.000 1.050 102 D CA -0.073 53.946 54.000 0.031 0.000 0.839 102 D CB 2.113 42.927 40.800 0.025 0.000 1.283 102 D HN 0.960 nan 8.370 nan 0.000 0.477 103 V N -1.277 118.647 119.914 0.017 0.000 2.864 103 V HA 0.968 5.112 4.120 0.040 0.000 0.314 103 V C 0.534 176.642 176.094 0.022 0.000 1.073 103 V CA -0.784 61.530 62.300 0.023 0.000 0.956 103 V CB 1.597 33.466 31.823 0.076 0.000 1.023 103 V HN 0.487 nan 8.190 nan 0.000 0.435 104 G N 1.275 110.083 108.800 0.013 0.000 2.563 104 G HA2 0.543 4.527 3.960 0.040 0.000 0.283 104 G HA3 0.543 4.527 3.960 0.040 0.000 0.283 104 G C -1.324 173.601 174.900 0.041 0.000 1.309 104 G CA -0.802 44.301 45.100 0.005 0.000 1.022 104 G HN 0.689 nan 8.290 nan 0.000 0.501 105 P HA -0.059 nan 4.420 nan 0.000 0.222 105 P C 0.574 177.901 177.300 0.045 0.000 1.147 105 P CA 1.286 64.414 63.100 0.047 0.000 0.790 105 P CB 0.128 31.836 31.700 0.014 0.000 0.780 106 D N -1.577 118.841 120.400 0.030 0.000 2.325 106 D HA 0.134 4.798 4.640 0.040 0.000 0.225 106 D C 1.429 177.745 176.300 0.027 0.000 1.096 106 D CA 0.178 54.192 54.000 0.023 0.000 0.844 106 D CB -0.950 39.859 40.800 0.016 0.000 0.925 106 D HN 0.212 nan 8.370 nan 0.000 0.513 107 G N 0.550 109.374 108.800 0.040 0.000 2.189 107 G HA2 -0.350 3.634 3.960 0.040 0.000 0.267 107 G HA3 -0.350 3.634 3.960 0.040 0.000 0.267 107 G C 0.304 175.234 174.900 0.050 0.000 0.975 107 G CA 0.007 45.131 45.100 0.039 0.000 0.644 107 G HN 0.447 nan 8.290 nan 0.000 0.537 108 R N -0.611 119.920 120.500 0.052 0.000 2.490 108 R HA 0.403 4.768 4.340 0.040 0.000 0.280 108 R C 0.243 176.609 176.300 0.110 0.000 1.077 108 R CA -0.704 55.442 56.100 0.077 0.000 1.065 108 R CB 0.560 30.894 30.300 0.057 0.000 1.003 108 R HN 0.184 nan 8.270 nan 0.000 0.470 109 F N 3.348 123.291 119.950 -0.012 0.000 2.590 109 F HA -0.060 4.474 4.527 0.012 0.000 0.389 109 F C 0.708 176.500 175.800 -0.014 0.000 1.049 109 F CA 0.403 58.394 58.000 -0.014 0.000 1.199 109 F CB 0.363 39.345 39.000 -0.031 0.000 1.058 109 F HN 0.439 nan 8.300 nan 0.000 0.556 110 L N 5.436 126.346 121.223 -0.522 0.000 2.269 110 L HA 0.240 4.604 4.340 0.040 0.000 0.200 110 L C 0.442 176.880 176.870 -0.719 0.000 1.069 110 L CA 0.202 54.783 54.840 -0.432 0.000 0.804 110 L CB -0.188 41.727 42.059 -0.239 0.000 0.987 110 L HN 0.643 nan 8.230 nan 0.000 0.468 111 R N -0.897 118.912 120.500 -1.151 0.000 2.728 111 R HA 0.587 4.951 4.340 0.040 0.000 0.274 111 R C -1.183 174.594 176.300 -0.872 0.000 1.032 111 R CA -0.641 54.866 56.100 -0.988 0.000 0.866 111 R CB 0.965 30.936 30.300 -0.549 0.000 1.263 111 R HN -0.091 nan 8.270 nan 0.000 0.475 112 G N 0.508 109.083 108.800 -0.374 0.000 2.569 112 G HA2 0.729 4.713 3.960 0.040 0.000 0.300 112 G HA3 0.729 4.713 3.960 0.040 0.000 0.300 112 G C -1.820 172.900 174.900 -0.299 0.000 1.269 112 G CA -0.843 44.241 45.100 -0.027 0.000 0.959 112 G HN 0.402 nan 8.290 nan 0.000 0.478 113 Y N -0.655 119.779 120.300 0.223 0.000 2.504 113 Y HA 0.752 5.322 4.550 0.033 0.000 0.344 113 Y C 0.003 176.086 175.900 0.304 0.000 1.023 113 Y CA -1.158 57.073 58.100 0.219 0.000 1.020 113 Y CB 2.998 41.575 38.460 0.194 0.000 1.282 113 Y HN 0.629 nan 8.280 nan 0.000 0.454 114 R N 1.958 122.726 120.500 0.447 0.000 2.518 114 R HA 0.499 4.863 4.340 0.040 0.000 0.287 114 R C -2.173 174.414 176.300 0.477 0.000 1.135 114 R CA -0.757 55.633 56.100 0.484 0.000 0.967 114 R CB 1.323 31.869 30.300 0.410 0.000 1.212 114 R HN 0.824 nan 8.270 nan 0.000 0.422 115 Q N 2.288 122.370 119.800 0.470 0.000 2.315 115 Q HA 0.456 4.820 4.340 0.040 0.000 0.273 115 Q C -1.499 174.754 176.000 0.422 0.000 1.053 115 Q CA -0.969 55.086 55.803 0.419 0.000 0.817 115 Q CB 2.883 31.827 28.738 0.344 0.000 1.326 115 Q HN 0.549 nan 8.270 nan 0.000 0.423 116 D N 0.941 121.590 120.400 0.414 0.000 2.481 116 D HA 0.738 5.402 4.640 0.040 0.000 0.244 116 D C -1.294 175.236 176.300 0.385 0.000 1.057 116 D CA -0.410 53.834 54.000 0.406 0.000 0.848 116 D CB 1.935 42.996 40.800 0.434 0.000 1.388 116 D HN 0.536 nan 8.370 nan 0.000 0.475 117 A N 1.432 124.463 122.820 0.352 0.000 2.435 117 A HA 0.636 4.981 4.320 0.040 0.000 0.304 117 A C -1.844 175.943 177.584 0.338 0.000 1.064 117 A CA -0.709 51.528 52.037 0.333 0.000 0.727 117 A CB 1.210 20.365 19.000 0.258 0.000 1.284 117 A HN 0.479 nan 8.150 nan 0.000 0.415 118 Y N 1.275 121.666 120.300 0.151 0.000 2.350 118 Y HA 0.433 5.007 4.550 0.040 0.000 0.338 118 Y C -0.275 175.663 175.900 0.063 0.000 0.961 118 Y CA -1.033 57.101 58.100 0.058 0.000 1.100 118 Y CB 1.155 39.600 38.460 -0.025 0.000 1.179 118 Y HN 0.889 nan 8.280 nan 0.000 0.454 119 D N 4.455 124.667 120.400 -0.314 0.000 2.708 119 D HA -0.180 4.484 4.640 0.040 0.000 0.236 119 D C 1.132 177.375 176.300 -0.096 0.000 1.146 119 D CA 1.906 55.731 54.000 -0.291 0.000 0.662 119 D CB -1.158 39.360 40.800 -0.470 0.000 1.059 119 D HN 1.259 nan 8.370 nan 0.000 0.428 120 G N -0.928 107.872 108.800 -0.000 0.000 2.148 120 G HA2 -0.369 3.615 3.960 0.040 0.000 0.254 120 G HA3 -0.369 3.615 3.960 0.040 0.000 0.254 120 G C 0.218 175.155 174.900 0.062 0.000 0.981 120 G CA 0.941 46.064 45.100 0.037 0.000 0.670 120 G HN 0.500 nan 8.290 nan 0.000 0.528 121 K N 0.433 120.888 120.400 0.092 0.000 2.426 121 K HA 0.528 4.872 4.320 0.040 0.000 0.251 121 K C -0.592 176.121 176.600 0.189 0.000 0.941 121 K CA -1.038 55.320 56.287 0.118 0.000 0.808 121 K CB 1.308 33.865 32.500 0.095 0.000 1.265 121 K HN 0.019 nan 8.250 nan 0.000 0.432 122 D N 1.341 121.847 120.400 0.178 0.000 2.571 122 D HA -0.116 4.548 4.640 0.040 0.000 0.231 122 D C -0.100 176.360 176.300 0.267 0.000 1.133 122 D CA 0.721 54.848 54.000 0.211 0.000 0.862 122 D CB 0.320 41.216 40.800 0.159 0.000 1.179 122 D HN 0.496 nan 8.370 nan 0.000 0.474 123 Y N 2.450 122.850 120.300 0.166 0.000 2.740 123 Y HA 0.387 4.961 4.550 0.040 0.000 0.257 123 Y C 0.082 176.030 175.900 0.081 0.000 1.064 123 Y CA 0.023 58.210 58.100 0.145 0.000 1.351 123 Y CB 0.646 39.203 38.460 0.162 0.000 1.439 123 Y HN 0.420 nan 8.280 nan 0.000 0.488 124 I N 0.967 121.562 120.570 0.042 0.000 2.752 124 I HA 0.666 4.860 4.170 0.040 0.000 0.295 124 I C -1.833 174.450 176.117 0.277 0.000 1.219 124 I CA -1.007 60.284 61.300 -0.014 0.000 1.030 124 I CB 1.984 39.786 38.000 -0.330 0.000 1.259 124 I HN 0.196 nan 8.210 nan 0.000 0.423 125 A N 6.542 129.579 122.820 0.363 0.000 2.393 125 A HA 0.654 4.998 4.320 0.040 0.000 0.306 125 A C -1.522 176.378 177.584 0.528 0.000 1.050 125 A CA -0.552 51.747 52.037 0.437 0.000 0.724 125 A CB 1.614 20.786 19.000 0.286 0.000 1.248 125 A HN 0.640 nan 8.150 nan 0.000 0.424 126 L N 2.401 123.883 121.223 0.433 0.000 2.462 126 L HA 0.208 4.572 4.340 0.040 0.000 0.272 126 L C 0.134 176.991 176.870 -0.021 0.000 1.166 126 L CA 0.150 54.942 54.840 -0.081 0.000 0.880 126 L CB -0.130 41.819 42.059 -0.184 0.000 1.142 126 L HN 0.717 nan 8.230 nan 0.000 0.473 127 N N 3.203 121.837 118.700 -0.109 0.000 2.354 127 N HA -0.011 4.754 4.740 0.040 0.000 0.246 127 N C 0.769 176.237 175.510 -0.070 0.000 1.285 127 N CA -0.161 52.859 53.050 -0.049 0.000 0.925 127 N CB 0.377 38.834 38.487 -0.050 0.000 1.174 127 N HN 0.696 nan 8.380 nan 0.000 0.478 128 E N 0.175 120.348 120.200 -0.045 0.000 2.209 128 E HA -0.222 4.152 4.350 0.040 0.000 0.196 128 E C 0.262 176.829 176.600 -0.055 0.000 0.993 128 E CA 1.185 57.547 56.400 -0.063 0.000 0.819 128 E CB 0.055 29.725 29.700 -0.050 0.000 0.745 128 E HN 0.572 nan 8.360 nan 0.000 0.477 129 D N 0.152 120.517 120.400 -0.057 0.000 2.371 129 D HA -0.169 4.495 4.640 0.040 0.000 0.221 129 D C 1.125 177.380 176.300 -0.075 0.000 0.986 129 D CA 0.430 54.398 54.000 -0.053 0.000 0.899 129 D CB -0.383 40.388 40.800 -0.049 0.000 0.902 129 D HN 0.400 nan 8.370 nan 0.000 0.530 130 L N -1.692 119.463 121.223 -0.113 0.000 4.232 130 L HA -0.300 4.064 4.340 0.040 0.000 0.415 130 L C 1.034 177.786 176.870 -0.197 0.000 1.168 130 L CA 0.714 55.464 54.840 -0.151 0.000 0.966 130 L CB -1.632 40.380 42.059 -0.079 0.000 2.052 130 L HN 0.222 nan 8.230 nan 0.000 0.887 131 R N -1.043 119.331 120.500 -0.210 0.000 2.517 131 R HA 0.233 4.598 4.340 0.040 0.000 0.265 131 R C 0.619 176.786 176.300 -0.221 0.000 0.921 131 R CA 0.780 56.778 56.100 -0.171 0.000 1.054 131 R CB 1.203 31.452 30.300 -0.085 0.000 1.340 131 R HN 0.470 nan 8.270 nan 0.000 0.551 132 S N -0.973 114.528 115.700 -0.332 0.000 2.651 132 S HA 0.609 5.104 4.470 0.040 0.000 0.279 132 S C -1.526 172.812 174.600 -0.437 0.000 1.148 132 S CA -0.940 57.099 58.200 -0.268 0.000 0.837 132 S CB 1.468 64.626 63.200 -0.070 0.000 1.138 132 S HN 0.192 nan 8.310 nan 0.000 0.478 133 W N 0.042 121.388 121.300 0.076 0.000 2.864 133 W HA 0.628 5.314 4.660 0.043 0.000 0.343 133 W C -0.668 175.873 176.519 0.037 0.000 1.109 133 W CA -0.572 56.822 57.345 0.082 0.000 1.192 133 W CB 2.163 31.681 29.460 0.096 0.000 1.426 133 W HN 0.599 nan 8.180 nan 0.000 0.529 134 T N 2.405 117.127 114.554 0.281 0.000 2.772 134 T HA 0.634 5.008 4.350 0.040 0.000 0.288 134 T C -0.290 174.467 174.700 0.095 0.000 0.994 134 T CA -0.433 61.757 62.100 0.150 0.000 0.951 134 T CB 0.746 69.683 68.868 0.115 0.000 0.933 134 T HN 0.486 nan 8.240 nan 0.000 0.447 135 A N 2.165 124.990 122.820 0.007 0.000 2.290 135 A HA 0.750 5.094 4.320 0.040 0.000 0.310 135 A C 1.265 178.793 177.584 -0.093 0.000 1.202 135 A CA -0.603 51.359 52.037 -0.125 0.000 0.837 135 A CB 0.569 19.447 19.000 -0.204 0.000 1.139 135 A HN 0.947 nan 8.150 nan 0.000 0.509 136 A N 1.988 124.739 122.820 -0.116 0.000 2.072 136 A HA 0.345 4.689 4.320 0.040 0.000 0.216 136 A C 0.642 178.225 177.584 -0.001 0.000 1.156 136 A CA 1.583 53.609 52.037 -0.019 0.000 0.701 136 A CB -0.294 18.730 19.000 0.040 0.000 0.816 136 A HN 0.940 nan 8.150 nan 0.000 0.458 137 D N -4.343 116.033 120.400 -0.040 0.000 2.825 137 D HA 0.274 4.938 4.640 0.040 0.000 0.327 137 D C 0.554 176.821 176.300 -0.056 0.000 1.277 137 D CA -0.676 53.332 54.000 0.013 0.000 0.950 137 D CB -0.180 40.705 40.800 0.142 0.000 1.438 137 D HN -0.194 nan 8.370 nan 0.000 0.526 138 M N -0.064 119.516 119.600 -0.035 0.000 2.229 138 M HA 0.040 4.544 4.480 0.040 0.000 0.264 138 M C 1.936 178.118 176.300 -0.197 0.000 1.063 138 M CA 1.725 56.964 55.300 -0.102 0.000 1.114 138 M CB -1.257 31.298 32.600 -0.074 0.000 1.387 138 M HN 0.695 nan 8.290 nan 0.000 0.420 139 A N 0.037 122.734 122.820 -0.204 0.000 1.898 139 A HA 0.011 4.355 4.320 0.040 0.000 0.216 139 A C 2.354 179.773 177.584 -0.274 0.000 1.181 139 A CA 1.924 53.758 52.037 -0.340 0.000 0.620 139 A CB -0.862 17.816 19.000 -0.537 0.000 0.819 139 A HN 0.471 nan 8.150 nan 0.000 0.442 140 A N -0.732 121.885 122.820 -0.338 0.000 2.019 140 A HA -0.183 4.161 4.320 0.040 0.000 0.219 140 A C 2.047 179.335 177.584 -0.493 0.000 1.164 140 A CA 1.516 53.095 52.037 -0.762 0.000 0.644 140 A CB -0.525 17.845 19.000 -1.050 0.000 0.805 140 A HN 0.673 nan 8.150 nan 0.000 0.449 141 Q N -0.449 119.148 119.800 -0.338 0.000 2.170 141 Q HA -0.139 4.226 4.340 0.040 0.000 0.203 141 Q C 1.924 177.752 176.000 -0.287 0.000 0.976 141 Q CA 1.473 57.118 55.803 -0.263 0.000 0.858 141 Q CB -0.362 28.262 28.738 -0.189 0.000 0.907 141 Q HN 0.775 nan 8.270 nan 0.000 0.433 142 I N 0.212 120.569 120.570 -0.354 0.000 2.142 142 I HA -0.280 3.914 4.170 0.040 0.000 0.240 142 I C 2.199 178.123 176.117 -0.321 0.000 1.078 142 I CA 1.329 62.403 61.300 -0.378 0.000 1.343 142 I CB -0.572 37.032 38.000 -0.660 0.000 1.046 142 I HN 0.189 nan 8.210 nan 0.000 0.405 143 T N 0.564 114.906 114.554 -0.354 0.000 2.720 143 T HA -0.252 4.122 4.350 0.040 0.000 0.268 143 T C 1.898 176.169 174.700 -0.715 0.000 1.037 143 T CA 1.651 63.418 62.100 -0.556 0.000 1.144 143 T CB -0.251 68.223 68.868 -0.656 0.000 0.864 143 T HN 0.296 nan 8.240 nan 0.000 0.444 144 K N 0.941 121.008 120.400 -0.556 0.000 2.009 144 K HA -0.140 4.204 4.320 0.040 0.000 0.210 144 K C 2.532 179.004 176.600 -0.213 0.000 1.049 144 K CA 1.348 57.396 56.287 -0.399 0.000 0.929 144 K CB -0.078 32.294 32.500 -0.213 0.000 0.714 144 K HN 0.189 nan 8.250 nan 0.000 0.440 145 R N 0.507 120.902 120.500 -0.175 0.000 2.083 145 R HA -0.150 4.214 4.340 0.040 0.000 0.237 145 R C 2.504 178.760 176.300 -0.074 0.000 1.137 145 R CA 1.867 57.908 56.100 -0.098 0.000 0.951 145 R CB -0.231 30.006 30.300 -0.105 0.000 0.851 145 R HN 0.223 nan 8.270 nan 0.000 0.434 146 K N -0.152 120.188 120.400 -0.100 0.000 2.057 146 K HA -0.187 4.157 4.320 0.040 0.000 0.207 146 K C 1.664 178.334 176.600 0.117 0.000 1.049 146 K CA 1.449 57.732 56.287 -0.007 0.000 0.931 146 K CB -0.048 32.454 32.500 0.004 0.000 0.714 146 K HN 0.167 nan 8.250 nan 0.000 0.440 147 W N 1.766 122.925 121.300 -0.235 0.000 2.436 147 W HA -0.008 4.677 4.660 0.041 0.000 0.284 147 W C 1.838 178.300 176.519 -0.096 0.000 1.225 147 W CA 0.532 57.719 57.345 -0.265 0.000 1.271 147 W CB -0.524 28.542 29.460 -0.657 0.000 1.114 147 W HN 0.264 nan 8.180 nan 0.000 0.559 148 E N 0.009 120.300 120.200 0.153 0.000 2.051 148 E HA -0.167 4.207 4.350 0.040 0.000 0.192 148 E C 2.339 178.888 176.600 -0.085 0.000 0.991 148 E CA 1.622 58.098 56.400 0.126 0.000 0.799 148 E CB -0.444 29.327 29.700 0.118 0.000 0.748 148 E HN 0.120 nan 8.360 nan 0.000 0.449 149 A N 1.024 123.780 122.820 -0.108 0.000 1.933 149 A HA -0.126 4.218 4.320 0.040 0.000 0.218 149 A C 2.330 179.689 177.584 -0.374 0.000 1.175 149 A CA 1.531 53.446 52.037 -0.204 0.000 0.628 149 A CB -0.466 18.481 19.000 -0.088 0.000 0.814 149 A HN 0.248 nan 8.150 nan 0.000 0.444 150 V N -4.926 114.848 119.914 -0.235 0.000 3.596 150 V HA 0.182 4.326 4.120 0.040 0.000 0.289 150 V C 0.489 176.516 176.094 -0.111 0.000 1.336 150 V CA 0.328 62.528 62.300 -0.167 0.000 1.137 150 V CB -1.672 30.115 31.823 -0.060 0.000 0.966 150 V HN 0.640 nan 8.190 nan 0.000 0.428 151 H N -0.351 118.766 119.070 0.078 0.000 2.713 151 H HA -0.224 4.356 4.556 0.040 0.000 0.311 151 H C 1.633 177.009 175.328 0.079 0.000 1.175 151 H CA 0.812 56.913 56.048 0.087 0.000 1.143 151 H CB -1.565 28.223 29.762 0.043 0.000 1.434 151 H HN 0.745 nan 8.280 nan 0.000 0.418 152 A N 0.507 123.419 122.820 0.153 0.000 1.933 152 A HA 0.039 4.384 4.320 0.040 0.000 0.218 152 A C 2.533 180.275 177.584 0.265 0.000 1.175 152 A CA 1.950 54.030 52.037 0.072 0.000 0.628 152 A CB -0.459 18.404 19.000 -0.227 0.000 0.814 152 A HN 0.648 nan 8.150 nan 0.000 0.444 153 A N -0.465 122.610 122.820 0.426 0.000 1.902 153 A HA -0.196 4.148 4.320 0.040 0.000 0.217 153 A C 2.057 179.653 177.584 0.020 0.000 1.181 153 A CA 1.748 53.855 52.037 0.116 0.000 0.623 153 A CB -0.546 18.377 19.000 -0.129 0.000 0.818 153 A HN 0.638 nan 8.150 nan 0.000 0.443 154 E N -0.305 119.931 120.200 0.061 0.000 2.077 154 E HA -0.262 4.112 4.350 0.040 0.000 0.193 154 E C 2.211 178.812 176.600 0.002 0.000 0.989 154 E CA 1.483 57.891 56.400 0.014 0.000 0.800 154 E CB -0.168 29.542 29.700 0.018 0.000 0.746 154 E HN 0.772 nan 8.360 nan 0.000 0.452 155 Q N -0.241 119.569 119.800 0.018 0.000 2.096 155 Q HA -0.179 4.185 4.340 0.040 0.000 0.204 155 Q C 2.328 178.326 176.000 -0.003 0.000 0.982 155 Q CA 1.163 56.961 55.803 -0.009 0.000 0.850 155 Q CB -0.082 28.632 28.738 -0.040 0.000 0.901 155 Q HN 0.115 nan 8.270 nan 0.000 0.422 156 R N 0.556 121.060 120.500 0.006 0.000 2.073 156 R HA -0.113 4.251 4.340 0.040 0.000 0.234 156 R C 2.169 178.495 176.300 0.045 0.000 1.134 156 R CA 1.381 57.500 56.100 0.031 0.000 0.952 156 R CB -0.715 29.610 30.300 0.042 0.000 0.850 156 R HN 0.292 nan 8.270 nan 0.000 0.433 157 R N 0.805 121.293 120.500 -0.020 0.000 2.091 157 R HA -0.112 4.252 4.340 0.040 0.000 0.238 157 R C 2.153 178.394 176.300 -0.099 0.000 1.136 157 R CA 1.606 57.662 56.100 -0.074 0.000 0.959 157 R CB -0.265 29.976 30.300 -0.099 0.000 0.856 157 R HN 0.010 nan 8.270 nan 0.000 0.437 158 V N 0.527 120.407 119.914 -0.057 0.000 2.287 158 V HA -0.294 3.850 4.120 0.040 0.000 0.248 158 V C 2.069 178.139 176.094 -0.040 0.000 1.053 158 V CA 2.147 64.412 62.300 -0.059 0.000 1.027 158 V CB -0.804 31.003 31.823 -0.027 0.000 0.646 158 V HN 0.451 nan 8.190 nan 0.000 0.447 159 Y N 0.546 120.797 120.300 -0.083 0.000 2.097 159 Y HA -0.243 4.341 4.550 0.056 0.000 0.282 159 Y C 2.211 178.099 175.900 -0.021 0.000 1.152 159 Y CA 1.881 59.946 58.100 -0.058 0.000 1.136 159 Y CB -0.401 38.005 38.460 -0.091 0.000 0.975 159 Y HN 0.155 nan 8.280 nan 0.000 0.498 160 L N -0.043 121.075 121.223 -0.175 0.000 2.083 160 L HA -0.180 4.184 4.340 0.040 0.000 0.209 160 L C 2.136 178.871 176.870 -0.224 0.000 1.083 160 L CA 1.793 56.539 54.840 -0.156 0.000 0.752 160 L CB -0.459 41.676 42.059 0.127 0.000 0.899 160 L HN 0.291 nan 8.230 nan 0.000 0.433 161 E N -0.686 119.252 120.200 -0.436 0.000 2.385 161 E HA 0.014 4.388 4.350 0.040 0.000 0.194 161 E C 1.688 178.094 176.600 -0.322 0.000 1.013 161 E CA 0.445 56.451 56.400 -0.657 0.000 0.866 161 E CB 0.263 29.510 29.700 -0.756 0.000 0.832 161 E HN 0.512 nan 8.360 nan 0.000 0.500 162 G N 0.655 109.305 108.800 -0.250 0.000 2.529 162 G HA2 -0.047 3.937 3.960 0.040 0.000 0.220 162 G HA3 -0.047 3.937 3.960 0.040 0.000 0.220 162 G C 1.269 176.076 174.900 -0.155 0.000 1.976 162 G CA -0.232 44.770 45.100 -0.164 0.000 0.789 162 G HN -0.099 nan 8.290 nan 0.000 0.695 163 R N 0.007 120.416 120.500 -0.151 0.000 2.120 163 R HA -0.035 4.329 4.340 0.040 0.000 0.234 163 R C 2.433 178.637 176.300 -0.160 0.000 1.123 163 R CA 0.875 56.921 56.100 -0.090 0.000 0.975 163 R CB -1.658 28.680 30.300 0.064 0.000 0.866 163 R HN 0.426 nan 8.270 nan 0.000 0.446 164 c N 0.229 118.552 118.600 -0.461 0.000 2.413 164 c HA -0.075 4.519 4.570 0.040 0.000 0.276 164 c C 2.714 176.772 174.090 -0.054 0.000 1.236 164 c CA 0.843 56.989 56.329 -0.305 0.000 1.735 164 c CB -0.810 41.405 42.510 -0.492 0.000 2.031 164 c HN 0.257 nan 8.230 nan 0.000 0.474 165 V N 1.415 121.297 119.914 -0.052 0.000 2.307 165 V HA -0.157 3.987 4.120 0.040 0.000 0.245 165 V C 2.299 178.367 176.094 -0.045 0.000 1.045 165 V CA 2.496 64.804 62.300 0.014 0.000 1.024 165 V CB -0.775 31.081 31.823 0.054 0.000 0.651 165 V HN 0.514 nan 8.190 nan 0.000 0.449 166 D N 0.802 121.159 120.400 -0.072 0.000 2.104 166 D HA -0.149 4.515 4.640 0.040 0.000 0.194 166 D C 2.186 178.384 176.300 -0.169 0.000 0.994 166 D CA 1.788 55.732 54.000 -0.092 0.000 0.830 166 D CB -0.734 40.025 40.800 -0.069 0.000 0.959 166 D HN 0.475 nan 8.370 nan 0.000 0.452 167 G N 1.051 109.735 108.800 -0.193 0.000 2.421 167 G HA2 -0.230 3.754 3.960 0.040 0.000 0.216 167 G HA3 -0.230 3.754 3.960 0.040 0.000 0.216 167 G C 1.600 176.051 174.900 -0.748 0.000 1.171 167 G CA 0.742 45.564 45.100 -0.464 0.000 0.775 167 G HN 0.250 nan 8.290 nan 0.000 0.543 168 L N 0.721 121.766 121.223 -0.297 0.000 2.042 168 L HA 0.021 4.385 4.340 0.040 0.000 0.210 168 L C 2.811 179.561 176.870 -0.200 0.000 1.076 168 L CA 1.710 56.459 54.840 -0.151 0.000 0.749 168 L CB -0.594 41.477 42.059 0.020 0.000 0.893 168 L HN 0.140 nan 8.230 nan 0.000 0.432 169 R N -0.832 119.562 120.500 -0.177 0.000 2.081 169 R HA -0.172 4.192 4.340 0.040 0.000 0.235 169 R C 2.462 178.655 176.300 -0.178 0.000 1.131 169 R CA 1.620 57.632 56.100 -0.147 0.000 0.960 169 R CB -0.385 29.858 30.300 -0.096 0.000 0.856 169 R HN 0.408 nan 8.270 nan 0.000 0.436 170 R N 0.028 120.388 120.500 -0.233 0.000 2.066 170 R HA -0.163 4.202 4.340 0.040 0.000 0.232 170 R C 1.885 178.117 176.300 -0.115 0.000 1.131 170 R CA 1.497 57.487 56.100 -0.183 0.000 0.955 170 R CB -0.216 29.961 30.300 -0.204 0.000 0.851 170 R HN 0.166 nan 8.270 nan 0.000 0.432 171 Y N 0.994 121.180 120.300 -0.190 0.000 2.165 171 Y HA -0.184 4.395 4.550 0.049 0.000 0.286 171 Y C 2.180 177.700 175.900 -0.633 0.000 1.155 171 Y CA 0.851 58.717 58.100 -0.390 0.000 1.164 171 Y CB -0.800 37.404 38.460 -0.426 0.000 0.978 171 Y HN 0.067 nan 8.280 nan 0.000 0.513 172 L N -0.466 120.557 121.223 -0.332 0.000 2.131 172 L HA -0.197 4.167 4.340 0.040 0.000 0.210 172 L C 2.465 179.145 176.870 -0.316 0.000 1.092 172 L CA 1.629 56.223 54.840 -0.409 0.000 0.759 172 L CB -0.347 41.473 42.059 -0.398 0.000 0.903 172 L HN 0.127 nan 8.230 nan 0.000 0.435 173 E N 0.391 120.461 120.200 -0.216 0.000 2.033 173 E HA -0.151 4.223 4.350 0.040 0.000 0.189 173 E C 1.933 178.453 176.600 -0.134 0.000 0.979 173 E CA 1.163 57.476 56.400 -0.145 0.000 0.802 173 E CB -0.017 29.626 29.700 -0.095 0.000 0.763 173 E HN 0.265 nan 8.360 nan 0.000 0.449 174 N N -0.099 118.533 118.700 -0.112 0.000 2.104 174 N HA -0.081 4.684 4.740 0.040 0.000 0.190 174 N C 1.219 176.681 175.510 -0.079 0.000 1.024 174 N CA 1.556 54.586 53.050 -0.033 0.000 0.853 174 N CB -0.529 38.015 38.487 0.095 0.000 1.008 174 N HN 0.255 nan 8.380 nan 0.000 0.424 175 G N 0.710 109.281 108.800 -0.382 0.000 3.702 175 G HA2 0.041 4.025 3.960 0.040 0.000 0.288 175 G HA3 0.041 4.025 3.960 0.040 0.000 0.288 175 G C 1.075 175.705 174.900 -0.450 0.000 1.193 175 G CA -0.284 44.450 45.100 -0.610 0.000 0.952 175 G HN 0.392 nan 8.290 nan 0.000 0.544 176 K N 0.147 120.391 120.400 -0.259 0.000 2.147 176 K HA -0.057 4.287 4.320 0.040 0.000 0.205 176 K C 1.398 177.934 176.600 -0.107 0.000 1.049 176 K CA 1.034 57.212 56.287 -0.181 0.000 0.936 176 K CB 0.038 32.467 32.500 -0.119 0.000 0.722 176 K HN 0.094 nan 8.250 nan 0.000 0.446 177 E N 0.919 121.076 120.200 -0.071 0.000 2.333 177 E HA -0.114 4.261 4.350 0.040 0.000 0.198 177 E C 1.749 178.336 176.600 -0.021 0.000 1.007 177 E CA 1.790 58.176 56.400 -0.024 0.000 0.845 177 E CB 0.008 29.709 29.700 0.001 0.000 0.766 177 E HN 0.754 nan 8.360 nan 0.000 0.507 178 T N -2.656 111.868 114.554 -0.050 0.000 3.058 178 T HA 0.183 4.558 4.350 0.040 0.000 0.247 178 T C 2.114 176.756 174.700 -0.097 0.000 0.987 178 T CA -0.282 61.782 62.100 -0.059 0.000 1.062 178 T CB -0.403 68.463 68.868 -0.003 0.000 1.048 178 T HN -0.012 nan 8.240 nan 0.000 0.468 179 L N 0.931 122.067 121.223 -0.145 0.000 2.217 179 L HA 0.112 4.476 4.340 0.040 0.000 0.211 179 L C 2.415 179.326 176.870 0.067 0.000 1.107 179 L CA 1.002 55.794 54.840 -0.080 0.000 0.783 179 L CB -0.486 41.385 42.059 -0.312 0.000 0.919 179 L HN 0.311 nan 8.230 nan 0.000 0.442 180 Q N -0.094 119.713 119.800 0.011 0.000 2.246 180 Q HA 0.162 4.527 4.340 0.040 0.000 0.202 180 Q C 0.028 176.101 176.000 0.121 0.000 0.883 180 Q CA -0.051 55.806 55.803 0.090 0.000 0.952 180 Q CB 0.584 29.331 28.738 0.015 0.000 1.078 180 Q HN 0.335 nan 8.270 nan 0.000 0.493 181 R N 1.509 122.090 120.500 0.135 0.000 2.596 181 R HA 0.394 4.759 4.340 0.040 0.000 0.267 181 R C 0.290 176.753 176.300 0.272 0.000 1.026 181 R CA -0.038 56.154 56.100 0.152 0.000 1.087 181 R CB 1.025 31.383 30.300 0.096 0.000 1.132 181 R HN 0.030 nan 8.270 nan 0.000 0.531 182 T N -1.684 113.020 114.554 0.250 0.000 2.840 182 T HA 0.351 4.725 4.350 0.040 0.000 0.287 182 T C -0.773 174.109 174.700 0.305 0.000 0.991 182 T CA -1.040 61.263 62.100 0.337 0.000 0.964 182 T CB 1.527 70.551 68.868 0.260 0.000 0.954 182 T HN 0.183 nan 8.240 nan 0.000 0.438 183 D N 5.578 126.199 120.400 0.368 0.000 2.359 183 D HA 0.374 5.038 4.640 0.040 0.000 0.230 183 D C -2.078 174.342 176.300 0.200 0.000 1.118 183 D CA -1.625 52.525 54.000 0.250 0.000 0.844 183 D CB 1.685 42.628 40.800 0.240 0.000 1.059 183 D HN 0.378 nan 8.370 nan 0.000 0.493 184 P HA 0.178 nan 4.420 nan 0.000 0.272 184 P C -2.618 174.678 177.300 -0.006 0.000 1.230 184 P CA -1.394 61.721 63.100 0.024 0.000 0.788 184 P CB 0.070 31.819 31.700 0.081 0.000 0.949 185 P HA 0.093 nan 4.420 nan 0.000 0.271 185 P C -0.511 176.854 177.300 0.109 0.000 1.216 185 P CA 0.063 63.207 63.100 0.073 0.000 0.771 185 P CB 0.261 31.901 31.700 -0.100 0.000 0.864 186 K N 2.248 122.752 120.400 0.172 0.000 2.285 186 K HA 0.312 4.656 4.320 0.040 0.000 0.286 186 K C 0.595 177.327 176.600 0.220 0.000 1.072 186 K CA -0.104 56.278 56.287 0.159 0.000 0.913 186 K CB -0.204 32.380 32.500 0.140 0.000 1.067 186 K HN 0.486 nan 8.250 nan 0.000 0.479 187 T N 0.765 115.434 114.554 0.193 0.000 2.888 187 T HA 0.661 5.035 4.350 0.040 0.000 0.284 187 T C -0.182 174.696 174.700 0.297 0.000 1.017 187 T CA -0.747 61.487 62.100 0.224 0.000 1.022 187 T CB 1.471 70.416 68.868 0.128 0.000 1.013 187 T HN 0.741 nan 8.240 nan 0.000 0.465 188 H N 1.392 120.587 119.070 0.209 0.000 3.003 188 H HA 0.510 5.090 4.556 0.040 0.000 0.327 188 H C -2.002 173.534 175.328 0.345 0.000 1.353 188 H CA -1.158 55.013 56.048 0.205 0.000 1.142 188 H CB 1.654 31.478 29.762 0.103 0.000 1.864 188 H HN 0.834 nan 8.280 nan 0.000 0.529 189 M N 2.440 122.248 119.600 0.347 0.000 2.456 189 M HA 0.436 4.941 4.480 0.040 0.000 0.324 189 M C -0.912 175.648 176.300 0.433 0.000 1.124 189 M CA -0.351 55.173 55.300 0.374 0.000 0.959 189 M CB 1.954 34.820 32.600 0.443 0.000 1.692 189 M HN 0.890 nan 8.290 nan 0.000 0.444 190 T N -0.265 114.472 114.554 0.304 0.000 2.942 190 T HA 0.515 4.890 4.350 0.040 0.000 0.289 190 T C -1.104 173.310 174.700 -0.477 0.000 1.044 190 T CA -0.672 61.469 62.100 0.070 0.000 1.023 190 T CB 1.513 70.565 68.868 0.306 0.000 1.123 190 T HN 0.824 nan 8.240 nan 0.000 0.512 191 H N 0.678 119.132 119.070 -1.026 0.000 2.782 191 H HA 0.349 4.929 4.556 0.040 0.000 0.347 191 H C -1.623 173.092 175.328 -1.021 0.000 1.038 191 H CA -0.514 54.861 56.048 -1.121 0.000 1.255 191 H CB 1.233 30.115 29.762 -1.468 0.000 1.623 191 H HN 0.927 nan 8.280 nan 0.000 0.525 192 H N 5.112 123.780 119.070 -0.669 0.000 2.953 192 H HA 0.258 4.838 4.556 0.040 0.000 0.290 192 H C -2.570 172.469 175.328 -0.481 0.000 1.113 192 H CA -1.740 54.045 56.048 -0.437 0.000 1.454 192 H CB 1.244 30.837 29.762 -0.281 0.000 1.525 192 H HN 0.468 nan 8.280 nan 0.000 0.505 193 P HA -0.036 nan 4.420 nan 0.000 0.261 193 P C 0.349 177.563 177.300 -0.142 0.000 1.183 193 P CA 0.565 63.525 63.100 -0.234 0.000 0.761 193 P CB 0.858 32.495 31.700 -0.106 0.000 0.785 194 I N 0.929 121.412 120.570 -0.146 0.000 2.810 194 I HA -0.028 4.166 4.170 0.040 0.000 0.262 194 I C 1.222 177.300 176.117 -0.065 0.000 1.131 194 I CA 0.969 62.202 61.300 -0.111 0.000 1.453 194 I CB 0.135 38.048 38.000 -0.146 0.000 1.161 194 I HN 0.426 nan 8.210 nan 0.000 0.444 195 S N -1.650 114.018 115.700 -0.054 0.000 2.790 195 S HA 0.262 4.756 4.470 0.040 0.000 0.292 195 S C 0.016 174.647 174.600 0.051 0.000 1.197 195 S CA -0.734 57.484 58.200 0.029 0.000 0.851 195 S CB 1.082 64.356 63.200 0.125 0.000 1.217 195 S HN -0.022 nan 8.310 nan 0.000 0.526 196 D N 0.854 121.318 120.400 0.106 0.000 2.218 196 D HA -0.063 4.601 4.640 0.040 0.000 0.204 196 D C 1.419 177.809 176.300 0.149 0.000 0.976 196 D CA 2.026 56.087 54.000 0.102 0.000 0.853 196 D CB -0.374 40.471 40.800 0.076 0.000 0.939 196 D HN 0.898 nan 8.370 nan 0.000 0.481 197 H N -1.673 117.392 119.070 -0.008 0.000 2.586 197 H HA 0.464 5.044 4.556 0.041 0.000 0.273 197 H C 0.096 175.412 175.328 -0.020 0.000 0.997 197 H CA -0.363 55.681 56.048 -0.007 0.000 1.177 197 H CB 0.632 30.391 29.762 -0.005 0.000 1.471 197 H HN -0.123 nan 8.280 nan 0.000 0.538 198 E N 0.525 120.603 120.200 -0.204 0.000 2.366 198 E HA 0.678 5.052 4.350 0.040 0.000 0.278 198 E C -1.537 174.944 176.600 -0.199 0.000 0.923 198 E CA -1.125 55.126 56.400 -0.248 0.000 0.761 198 E CB 2.602 32.080 29.700 -0.370 0.000 1.231 198 E HN 0.375 nan 8.360 nan 0.000 0.443 199 A N 1.322 124.003 122.820 -0.231 0.000 2.539 199 A HA 0.664 5.008 4.320 0.040 0.000 0.296 199 A C -0.770 176.593 177.584 -0.369 0.000 1.073 199 A CA -0.646 51.196 52.037 -0.325 0.000 0.700 199 A CB 1.870 20.618 19.000 -0.419 0.000 1.296 199 A HN 0.410 nan 8.150 nan 0.000 0.405 200 T N 2.101 116.430 114.554 -0.374 0.000 2.806 200 T HA 0.528 4.902 4.350 0.040 0.000 0.290 200 T C -0.240 174.209 174.700 -0.418 0.000 0.966 200 T CA 0.142 62.028 62.100 -0.356 0.000 1.060 200 T CB 0.104 68.830 68.868 -0.238 0.000 0.927 200 T HN 0.407 nan 8.240 nan 0.000 0.485 201 L N 3.500 124.425 121.223 -0.496 0.000 2.307 201 L HA 0.618 4.983 4.340 0.040 0.000 0.284 201 L C 0.351 177.084 176.870 -0.228 0.000 1.023 201 L CA -0.786 53.797 54.840 -0.428 0.000 0.810 201 L CB 1.488 43.207 42.059 -0.568 0.000 1.231 201 L HN 0.431 nan 8.230 nan 0.000 0.423 202 R N 2.546 123.035 120.500 -0.018 0.000 2.480 202 R HA 0.457 4.821 4.340 0.040 0.000 0.306 202 R C -1.426 174.940 176.300 0.109 0.000 0.958 202 R CA -0.458 55.614 56.100 -0.047 0.000 0.861 202 R CB 1.669 31.720 30.300 -0.415 0.000 1.171 202 R HN 0.720 nan 8.270 nan 0.000 0.445 203 c N 6.754 125.460 118.600 0.177 0.000 2.255 203 c HA 0.580 5.174 4.570 0.040 0.000 0.326 203 c C -1.041 173.043 174.090 -0.010 0.000 1.258 203 c CA -0.657 55.719 56.329 0.079 0.000 1.676 203 c CB -0.678 41.718 42.510 -0.189 0.000 2.314 203 c HN 0.876 nan 8.230 nan 0.000 0.509 204 W N 4.397 125.658 121.300 -0.066 0.000 2.496 204 W HA 0.632 5.315 4.660 0.039 0.000 0.327 204 W C 0.007 176.572 176.519 0.076 0.000 1.086 204 W CA -0.427 56.919 57.345 0.002 0.000 1.222 204 W CB 1.414 30.714 29.460 -0.267 0.000 1.304 204 W HN 0.913 nan 8.180 nan 0.000 0.547 205 A N 4.214 127.292 122.820 0.432 0.000 2.353 205 A HA 0.880 5.224 4.320 0.040 0.000 0.299 205 A C -1.454 176.492 177.584 0.603 0.000 1.089 205 A CA -0.616 51.644 52.037 0.372 0.000 0.736 205 A CB 0.601 19.658 19.000 0.094 0.000 1.195 205 A HN 0.681 nan 8.150 nan 0.000 0.447 206 L N 1.292 122.821 121.223 0.511 0.000 2.388 206 L HA 0.746 5.110 4.340 0.040 0.000 0.264 206 L C 1.116 178.161 176.870 0.291 0.000 0.998 206 L CA -0.285 54.791 54.840 0.394 0.000 0.817 206 L CB 2.159 44.402 42.059 0.306 0.000 1.338 206 L HN 1.290 nan 8.230 nan 0.000 0.414 207 G N 1.583 110.452 108.800 0.115 0.000 2.176 207 G HA2 -0.292 3.692 3.960 0.040 0.000 0.252 207 G HA3 -0.292 3.692 3.960 0.040 0.000 0.252 207 G C -0.293 174.673 174.900 0.111 0.000 1.024 207 G CA 0.539 45.677 45.100 0.063 0.000 0.755 207 G HN 0.564 nan 8.290 nan 0.000 0.507 208 F N -1.381 118.645 119.950 0.126 0.000 2.403 208 F HA 0.875 5.425 4.527 0.038 0.000 0.326 208 F C -0.214 175.795 175.800 0.349 0.000 1.081 208 F CA -2.653 55.394 58.000 0.078 0.000 1.041 208 F CB 1.218 40.082 39.000 -0.227 0.000 1.234 208 F HN 0.201 nan 8.300 nan 0.000 0.503 209 Y N 2.553 123.125 120.300 0.454 0.000 2.424 209 Y HA 0.413 4.984 4.550 0.035 0.000 0.323 209 Y C -2.946 173.267 175.900 0.522 0.000 1.174 209 Y CA -2.152 56.240 58.100 0.486 0.000 1.060 209 Y CB 2.114 40.760 38.460 0.309 0.000 1.314 209 Y HN 0.544 nan 8.280 nan 0.000 0.439 210 P HA 0.221 nan 4.420 nan 0.000 0.289 210 P C -0.012 177.224 177.300 -0.107 0.000 1.299 210 P CA 0.425 63.065 63.100 -0.765 0.000 0.766 210 P CB 0.963 32.315 31.700 -0.580 0.000 1.226 211 A N -0.826 121.739 122.820 -0.426 0.000 2.019 211 A HA -0.130 4.214 4.320 0.040 0.000 0.219 211 A C 1.145 178.711 177.584 -0.029 0.000 1.164 211 A CA 1.156 52.879 52.037 -0.523 0.000 0.644 211 A CB -1.159 17.123 19.000 -1.197 0.000 0.805 211 A HN 0.631 nan 8.150 nan 0.000 0.449 212 E N -0.218 119.921 120.200 -0.101 0.000 2.366 212 E HA 0.442 4.816 4.350 0.040 0.000 0.266 212 E C -0.562 176.000 176.600 -0.063 0.000 1.015 212 E CA 0.298 56.638 56.400 -0.100 0.000 0.906 212 E CB 0.104 29.709 29.700 -0.159 0.000 0.979 212 E HN 0.398 nan 8.360 nan 0.000 0.443 213 I N 2.978 123.501 120.570 -0.078 0.000 2.908 213 I HA 0.338 4.533 4.170 0.040 0.000 0.300 213 I C -1.413 174.634 176.117 -0.117 0.000 1.385 213 I CA -0.343 60.874 61.300 -0.137 0.000 1.004 213 I CB 2.309 40.063 38.000 -0.411 0.000 1.309 213 I HN 0.519 nan 8.210 nan 0.000 0.449 214 T N 6.779 121.268 114.554 -0.108 0.000 2.841 214 T HA 0.600 4.975 4.350 0.040 0.000 0.285 214 T C -0.843 173.809 174.700 -0.080 0.000 0.991 214 T CA -0.453 61.601 62.100 -0.077 0.000 0.966 214 T CB 1.247 70.084 68.868 -0.052 0.000 0.962 214 T HN 0.275 nan 8.240 nan 0.000 0.438 215 L N 3.022 124.201 121.223 -0.073 0.000 2.356 215 L HA 0.710 5.074 4.340 0.040 0.000 0.277 215 L C -0.165 176.663 176.870 -0.070 0.000 0.996 215 L CA -0.747 54.040 54.840 -0.087 0.000 0.822 215 L CB 2.029 44.039 42.059 -0.083 0.000 1.256 215 L HN 0.609 nan 8.230 nan 0.000 0.413 216 T N 0.207 114.693 114.554 -0.114 0.000 2.933 216 T HA 0.404 4.778 4.350 0.040 0.000 0.305 216 T C -1.282 173.310 174.700 -0.179 0.000 1.092 216 T CA -0.573 61.489 62.100 -0.065 0.000 1.008 216 T CB 1.483 70.345 68.868 -0.010 0.000 1.102 216 T HN 0.330 nan 8.240 nan 0.000 0.469 217 W N 1.747 123.023 121.300 -0.041 0.000 2.496 217 W HA 0.622 5.307 4.660 0.042 0.000 0.327 217 W C -0.010 176.478 176.519 -0.052 0.000 1.086 217 W CA -0.420 56.905 57.345 -0.033 0.000 1.222 217 W CB 1.385 30.865 29.460 0.033 0.000 1.304 217 W HN 0.428 nan 8.180 nan 0.000 0.547 218 Q N 2.032 121.970 119.800 0.230 0.000 2.413 218 Q HA 0.489 4.853 4.340 0.040 0.000 0.276 218 Q C -0.888 175.173 176.000 0.103 0.000 1.099 218 Q CA -1.045 54.813 55.803 0.092 0.000 0.814 218 Q CB 2.334 31.025 28.738 -0.079 0.000 1.379 218 Q HN 0.387 nan 8.270 nan 0.000 0.436 219 R N 1.458 121.912 120.500 -0.077 0.000 2.439 219 R HA 0.310 4.674 4.340 0.040 0.000 0.310 219 R C -1.037 175.140 176.300 -0.205 0.000 0.955 219 R CA -0.265 55.606 56.100 -0.381 0.000 0.853 219 R CB 0.677 30.646 30.300 -0.552 0.000 1.171 219 R HN 0.625 nan 8.270 nan 0.000 0.449 220 D N 3.680 123.974 120.400 -0.177 0.000 2.737 220 D HA -0.201 4.463 4.640 0.040 0.000 0.233 220 D C 0.847 177.129 176.300 -0.031 0.000 1.155 220 D CA 2.030 55.982 54.000 -0.080 0.000 0.667 220 D CB -1.065 39.689 40.800 -0.076 0.000 1.060 220 D HN 1.069 nan 8.370 nan 0.000 0.427 221 G N -0.403 108.391 108.800 -0.011 0.000 2.225 221 G HA2 -0.363 3.622 3.960 0.040 0.000 0.254 221 G HA3 -0.363 3.622 3.960 0.040 0.000 0.254 221 G C 0.116 175.030 174.900 0.024 0.000 0.988 221 G CA 0.396 45.512 45.100 0.027 0.000 0.625 221 G HN 0.625 nan 8.290 nan 0.000 0.527 222 E N 1.187 121.386 120.200 -0.001 0.000 2.174 222 E HA 0.413 4.787 4.350 0.040 0.000 0.282 222 E C -0.401 176.210 176.600 0.018 0.000 0.992 222 E CA -0.775 55.629 56.400 0.008 0.000 0.803 222 E CB 0.529 30.227 29.700 -0.004 0.000 1.090 222 E HN 0.117 nan 8.360 nan 0.000 0.396 223 D N 3.089 123.508 120.400 0.031 0.000 2.548 223 D HA -0.106 4.558 4.640 0.040 0.000 0.231 223 D C -0.347 175.990 176.300 0.061 0.000 1.142 223 D CA 0.715 54.743 54.000 0.047 0.000 0.866 223 D CB 0.778 41.604 40.800 0.044 0.000 1.190 223 D HN 0.407 nan 8.370 nan 0.000 0.469 224 Q N 2.367 122.227 119.800 0.100 0.000 2.263 224 Q HA 0.086 4.451 4.340 0.040 0.000 0.337 224 Q C 1.250 177.306 176.000 0.092 0.000 0.906 224 Q CA -0.104 55.762 55.803 0.105 0.000 1.124 224 Q CB 0.277 29.115 28.738 0.166 0.000 1.255 224 Q HN 0.600 nan 8.270 nan 0.000 0.435 225 T N -1.291 113.305 114.554 0.070 0.000 2.624 225 T HA -0.240 4.135 4.350 0.040 0.000 0.268 225 T C 1.677 176.402 174.700 0.042 0.000 1.041 225 T CA 1.119 63.253 62.100 0.057 0.000 1.159 225 T CB 0.081 68.972 68.868 0.038 0.000 0.863 225 T HN 0.140 nan 8.240 nan 0.000 0.434 226 Q N 1.091 120.909 119.800 0.030 0.000 2.170 226 Q HA -0.083 4.281 4.340 0.040 0.000 0.203 226 Q C 1.680 177.688 176.000 0.013 0.000 0.976 226 Q CA 1.270 57.084 55.803 0.017 0.000 0.858 226 Q CB -0.377 28.369 28.738 0.012 0.000 0.907 226 Q HN 0.647 nan 8.270 nan 0.000 0.433 227 D N -0.033 120.377 120.400 0.017 0.000 2.340 227 D HA 0.016 4.680 4.640 0.040 0.000 0.220 227 D C -0.110 176.179 176.300 -0.017 0.000 1.039 227 D CA 0.257 54.254 54.000 -0.006 0.000 0.866 227 D CB 0.403 41.199 40.800 -0.007 0.000 0.913 227 D HN 0.031 nan 8.370 nan 0.000 0.523 228 T N 1.161 115.729 114.554 0.025 0.000 2.743 228 T HA 0.118 4.492 4.350 0.040 0.000 0.293 228 T C 0.187 174.916 174.700 0.048 0.000 0.945 228 T CA -0.451 61.684 62.100 0.057 0.000 1.030 228 T CB 1.912 70.873 68.868 0.154 0.000 0.912 228 T HN 0.002 nan 8.240 nan 0.000 0.483 229 E N 4.326 124.561 120.200 0.058 0.000 2.180 229 E HA 0.277 4.651 4.350 0.040 0.000 0.283 229 E C -0.982 175.657 176.600 0.065 0.000 1.061 229 E CA -0.386 56.053 56.400 0.066 0.000 0.861 229 E CB 0.419 30.191 29.700 0.120 0.000 1.056 229 E HN 0.526 nan 8.360 nan 0.000 0.407 230 L N 6.142 127.332 121.223 -0.056 0.000 2.305 230 L HA 0.316 4.680 4.340 0.040 0.000 0.284 230 L C -0.076 176.592 176.870 -0.337 0.000 1.013 230 L CA -1.099 53.648 54.840 -0.154 0.000 0.819 230 L CB 1.674 43.681 42.059 -0.087 0.000 1.227 230 L HN 0.493 nan 8.230 nan 0.000 0.417 231 V N -0.009 119.513 119.914 -0.654 0.000 3.003 231 V HA 0.331 4.475 4.120 0.040 0.000 0.305 231 V C 0.379 176.261 176.094 -0.354 0.000 1.078 231 V CA -0.913 61.000 62.300 -0.644 0.000 1.083 231 V CB 0.830 32.016 31.823 -1.061 0.000 1.039 231 V HN 0.577 nan 8.190 nan 0.000 0.481 232 E N 1.691 121.743 120.200 -0.247 0.000 2.392 232 E HA 0.170 4.544 4.350 0.040 0.000 0.264 232 E C 0.333 176.870 176.600 -0.104 0.000 1.024 232 E CA 0.150 56.464 56.400 -0.143 0.000 0.903 232 E CB 0.626 30.264 29.700 -0.104 0.000 0.963 232 E HN 0.867 nan 8.360 nan 0.000 0.432 233 T N 4.145 118.676 114.554 -0.038 0.000 2.902 233 T HA 0.146 4.520 4.350 0.040 0.000 0.301 233 T C 0.626 175.374 174.700 0.081 0.000 1.012 233 T CA 0.147 62.280 62.100 0.054 0.000 1.151 233 T CB 0.160 69.067 68.868 0.066 0.000 0.946 233 T HN 0.344 nan 8.240 nan 0.000 0.542 234 R N 2.996 123.584 120.500 0.147 0.000 2.686 234 R HA 0.563 4.927 4.340 0.040 0.000 0.283 234 R C -3.256 173.156 176.300 0.185 0.000 0.978 234 R CA -2.489 53.695 56.100 0.139 0.000 0.897 234 R CB 1.348 31.685 30.300 0.062 0.000 1.192 234 R HN 0.270 nan 8.270 nan 0.000 0.457 235 P HA 0.047 nan 4.420 nan 0.000 0.271 235 P C 0.059 177.272 177.300 -0.145 0.000 1.216 235 P CA -0.060 62.950 63.100 -0.150 0.000 0.771 235 P CB 1.467 33.102 31.700 -0.107 0.000 0.864 236 A N 3.048 125.723 122.820 -0.242 0.000 2.014 236 A HA 0.248 4.592 4.320 0.040 0.000 0.218 236 A C 1.693 179.214 177.584 -0.106 0.000 1.163 236 A CA 1.503 53.462 52.037 -0.129 0.000 0.652 236 A CB -1.234 17.686 19.000 -0.134 0.000 0.808 236 A HN 0.708 nan 8.150 nan 0.000 0.449 237 G N -0.299 108.414 108.800 -0.146 0.000 2.195 237 G HA2 -0.234 3.750 3.960 0.040 0.000 0.224 237 G HA3 -0.234 3.750 3.960 0.040 0.000 0.224 237 G C 0.213 175.049 174.900 -0.107 0.000 0.990 237 G CA 0.792 45.829 45.100 -0.105 0.000 0.639 237 G HN 0.865 nan 8.290 nan 0.000 0.514 238 D N -0.684 119.639 120.400 -0.129 0.000 2.535 238 D HA 0.459 5.123 4.640 0.040 0.000 0.229 238 D C 1.592 177.815 176.300 -0.129 0.000 1.238 238 D CA 0.483 54.420 54.000 -0.106 0.000 0.824 238 D CB -0.203 40.549 40.800 -0.080 0.000 1.045 238 D HN 1.527 nan 8.370 nan 0.000 0.500 239 G N 0.039 108.729 108.800 -0.183 0.000 2.175 239 G HA2 -0.253 3.732 3.960 0.040 0.000 0.244 239 G HA3 -0.253 3.732 3.960 0.040 0.000 0.244 239 G C 0.498 175.252 174.900 -0.244 0.000 0.982 239 G CA 0.480 45.470 45.100 -0.183 0.000 0.641 239 G HN 0.850 nan 8.290 nan 0.000 0.527 240 T N -1.742 112.619 114.554 -0.321 0.000 2.919 240 T HA 0.830 5.204 4.350 0.040 0.000 0.282 240 T C -0.196 174.069 174.700 -0.726 0.000 1.020 240 T CA -0.855 61.068 62.100 -0.295 0.000 0.994 240 T CB 2.265 71.072 68.868 -0.102 0.000 1.180 240 T HN 0.399 nan 8.240 nan 0.000 0.566 241 F N -0.291 119.394 119.950 -0.442 0.000 2.618 241 F HA 0.644 5.194 4.527 0.039 0.000 0.332 241 F C 0.371 175.611 175.800 -0.935 0.000 1.061 241 F CA -0.962 56.627 58.000 -0.686 0.000 0.974 241 F CB 2.309 40.847 39.000 -0.771 0.000 1.310 241 F HN 0.558 nan 8.300 nan 0.000 0.491 242 Q N 1.022 120.692 119.800 -0.216 0.000 2.389 242 Q HA 0.608 4.972 4.340 0.040 0.000 0.277 242 Q C -1.442 174.777 176.000 0.365 0.000 1.082 242 Q CA -1.256 54.643 55.803 0.161 0.000 0.810 242 Q CB 3.776 32.641 28.738 0.213 0.000 1.374 242 Q HN 0.522 nan 8.270 nan 0.000 0.422 243 K N 1.586 122.281 120.400 0.492 0.000 2.568 243 K HA 0.499 4.843 4.320 0.040 0.000 0.273 243 K C -1.951 174.763 176.600 0.191 0.000 0.951 243 K CA -0.601 55.821 56.287 0.225 0.000 0.854 243 K CB 1.951 34.589 32.500 0.230 0.000 1.424 243 K HN 0.743 nan 8.250 nan 0.000 0.427 244 W N 0.945 122.194 121.300 -0.085 0.000 3.029 244 W HA 0.826 5.511 4.660 0.041 0.000 0.339 244 W C -1.861 174.558 176.519 -0.166 0.000 1.198 244 W CA -1.109 56.079 57.345 -0.262 0.000 1.148 244 W CB 1.314 30.308 29.460 -0.776 0.000 1.451 244 W HN 0.674 nan 8.180 nan 0.000 0.564 245 A N 1.233 124.289 122.820 0.393 0.000 2.414 245 A HA 0.909 5.253 4.320 0.040 0.000 0.306 245 A C -1.395 176.557 177.584 0.613 0.000 1.054 245 A CA -0.539 51.760 52.037 0.436 0.000 0.724 245 A CB 1.436 20.612 19.000 0.293 0.000 1.267 245 A HN 1.332 nan 8.150 nan 0.000 0.418 246 A N 0.824 123.911 122.820 0.444 0.000 2.454 246 A HA 0.852 5.196 4.320 0.040 0.000 0.302 246 A C -0.575 176.853 177.584 -0.260 0.000 1.079 246 A CA -0.158 51.915 52.037 0.060 0.000 0.731 246 A CB 1.513 20.466 19.000 -0.079 0.000 1.299 246 A HN 2.223 nan 8.150 nan 0.000 0.413 247 V N -0.662 118.845 119.914 -0.678 0.000 2.789 247 V HA 0.821 4.965 4.120 0.040 0.000 0.311 247 V C -0.561 175.180 176.094 -0.589 0.000 1.073 247 V CA -0.848 61.048 62.300 -0.673 0.000 0.921 247 V CB 1.278 32.522 31.823 -0.966 0.000 1.009 247 V HN 0.711 nan 8.190 nan 0.000 0.426 248 V N 4.546 124.214 119.914 -0.410 0.000 2.407 248 V HA 0.699 4.844 4.120 0.040 0.000 0.278 248 V C 0.279 176.149 176.094 -0.374 0.000 1.037 248 V CA 0.015 62.101 62.300 -0.357 0.000 0.900 248 V CB 1.279 32.959 31.823 -0.239 0.000 0.983 248 V HN 1.156 nan 8.190 nan 0.000 0.459 249 V N 3.523 123.200 119.914 -0.395 0.000 2.962 249 V HA 0.766 4.910 4.120 0.040 0.000 0.313 249 V C -2.940 173.052 176.094 -0.170 0.000 1.099 249 V CA -2.960 59.137 62.300 -0.338 0.000 0.971 249 V CB 2.225 33.663 31.823 -0.641 0.000 1.028 249 V HN 0.649 nan 8.190 nan 0.000 0.430 250 P HA 0.288 nan 4.420 nan 0.000 0.271 250 P C -0.195 177.112 177.300 0.012 0.000 1.216 250 P CA 0.265 63.356 63.100 -0.016 0.000 0.771 250 P CB 0.616 32.343 31.700 0.044 0.000 0.864 251 S N 2.385 118.093 115.700 0.013 0.000 2.546 251 S HA 0.316 4.810 4.470 0.040 0.000 0.290 251 S C 1.588 176.236 174.600 0.081 0.000 1.290 251 S CA 1.088 59.322 58.200 0.056 0.000 1.069 251 S CB -0.483 62.756 63.200 0.065 0.000 0.846 251 S HN 0.907 nan 8.310 nan 0.000 0.495 252 G N 2.976 111.837 108.800 0.102 0.000 2.232 252 G HA2 -0.210 3.774 3.960 0.040 0.000 0.226 252 G HA3 -0.210 3.774 3.960 0.040 0.000 0.226 252 G C 0.332 175.299 174.900 0.113 0.000 0.996 252 G CA 0.104 45.263 45.100 0.099 0.000 0.626 252 G HN 0.656 nan 8.290 nan 0.000 0.509 253 E N 0.262 120.541 120.200 0.131 0.000 2.476 253 E HA 0.246 4.620 4.350 0.040 0.000 0.196 253 E C 1.642 178.409 176.600 0.280 0.000 1.029 253 E CA 0.113 56.620 56.400 0.178 0.000 0.896 253 E CB 0.215 30.026 29.700 0.185 0.000 1.012 253 E HN 0.534 nan 8.360 nan 0.000 0.475 254 E N 1.676 122.013 120.200 0.229 0.000 2.097 254 E HA -0.258 4.117 4.350 0.040 0.000 0.196 254 E C 2.089 178.924 176.600 0.392 0.000 1.000 254 E CA 1.411 57.962 56.400 0.251 0.000 0.804 254 E CB -0.066 29.765 29.700 0.217 0.000 0.740 254 E HN 0.241 nan 8.360 nan 0.000 0.454 255 Q N 1.179 121.171 119.800 0.320 0.000 2.364 255 Q HA -0.156 4.208 4.340 0.040 0.000 0.207 255 Q C 1.420 177.550 176.000 0.216 0.000 0.970 255 Q CA 1.212 57.173 55.803 0.263 0.000 0.888 255 Q CB -0.255 28.580 28.738 0.161 0.000 0.951 255 Q HN 0.324 nan 8.270 nan 0.000 0.469 256 R N -0.542 120.072 120.500 0.189 0.000 2.237 256 R HA 0.031 4.395 4.340 0.040 0.000 0.219 256 R C 0.156 176.442 176.300 -0.024 0.000 1.080 256 R CA 0.504 56.619 56.100 0.026 0.000 0.995 256 R CB -0.207 30.008 30.300 -0.142 0.000 0.875 256 R HN 0.244 nan 8.270 nan 0.000 0.462 257 Y N 0.729 121.129 120.300 0.166 0.000 2.352 257 Y HA 0.232 4.806 4.550 0.040 0.000 0.326 257 Y C 0.774 176.886 175.900 0.353 0.000 1.166 257 Y CA -0.556 57.700 58.100 0.260 0.000 1.182 257 Y CB 1.693 40.298 38.460 0.242 0.000 1.216 257 Y HN -0.091 nan 8.280 nan 0.000 0.474 258 T N -1.118 113.703 114.554 0.446 0.000 2.900 258 T HA 0.473 4.848 4.350 0.040 0.000 0.295 258 T C -1.190 173.392 174.700 -0.197 0.000 1.044 258 T CA -0.910 61.289 62.100 0.165 0.000 0.995 258 T CB 1.228 70.137 68.868 0.068 0.000 1.072 258 T HN 0.785 nan 8.240 nan 0.000 0.473 259 c N 2.908 121.180 118.600 -0.547 0.000 2.329 259 c HA 0.640 5.234 4.570 0.040 0.000 0.329 259 c C -0.310 173.593 174.090 -0.312 0.000 1.275 259 c CA -0.347 55.458 56.329 -0.872 0.000 1.726 259 c CB -0.933 40.845 42.510 -1.221 0.000 2.291 259 c HN 1.049 nan 8.230 nan 0.000 0.514 260 H N 3.265 122.169 119.070 -0.275 0.000 2.466 260 H HA 0.595 5.176 4.556 0.040 0.000 0.338 260 H C -0.666 174.571 175.328 -0.153 0.000 1.091 260 H CA -0.836 55.120 56.048 -0.153 0.000 1.207 260 H CB 1.702 31.409 29.762 -0.092 0.000 1.466 260 H HN 0.498 nan 8.280 nan 0.000 0.493 261 V N 3.858 123.779 119.914 0.011 0.000 2.444 261 V HA 0.199 4.343 4.120 0.040 0.000 0.294 261 V C -0.503 175.574 176.094 -0.029 0.000 1.022 261 V CA -0.740 61.536 62.300 -0.040 0.000 0.850 261 V CB 1.560 33.353 31.823 -0.050 0.000 0.992 261 V HN 0.800 nan 8.190 nan 0.000 0.426 262 Q N 4.172 123.949 119.800 -0.038 0.000 2.325 262 Q HA 0.594 4.958 4.340 0.040 0.000 0.270 262 Q C -1.043 174.954 176.000 -0.005 0.000 1.020 262 Q CA -0.518 55.269 55.803 -0.027 0.000 0.785 262 Q CB 2.464 31.179 28.738 -0.038 0.000 1.259 262 Q HN 0.809 nan 8.270 nan 0.000 0.452 263 H N 1.188 120.197 119.070 -0.101 0.000 3.046 263 H HA 0.049 4.631 4.556 0.042 0.000 0.363 263 H C -0.086 175.213 175.328 -0.047 0.000 1.203 263 H CA -0.247 55.740 56.048 -0.101 0.000 1.169 263 H CB 1.875 31.559 29.762 -0.131 0.000 1.851 263 H HN 0.892 nan 8.280 nan 0.000 0.546 264 E N 1.627 121.583 120.200 -0.407 0.000 2.338 264 E HA -0.020 4.354 4.350 0.040 0.000 0.197 264 E C 1.241 177.856 176.600 0.025 0.000 1.007 264 E CA 1.028 57.325 56.400 -0.172 0.000 0.849 264 E CB -0.019 29.553 29.700 -0.213 0.000 0.774 264 E HN 0.622 nan 8.360 nan 0.000 0.506 265 G N 1.017 109.979 108.800 0.271 0.000 2.920 265 G HA2 0.094 4.078 3.960 0.040 0.000 0.208 265 G HA3 0.094 4.078 3.960 0.040 0.000 0.208 265 G C 0.418 175.433 174.900 0.191 0.000 1.159 265 G CA -0.269 45.009 45.100 0.297 0.000 0.784 265 G HN 0.090 nan 8.290 nan 0.000 0.535 266 L N 0.648 121.967 121.223 0.160 0.000 2.292 266 L HA 0.282 4.646 4.340 0.040 0.000 0.284 266 L C -1.059 175.842 176.870 0.052 0.000 1.065 266 L CA -1.811 53.081 54.840 0.088 0.000 0.806 266 L CB 1.840 43.940 42.059 0.068 0.000 1.175 266 L HN -0.088 nan 8.230 nan 0.000 0.431 267 P HA -0.129 nan 4.420 nan 0.000 0.216 267 P C -0.333 176.973 177.300 0.011 0.000 1.157 267 P CA 1.507 64.621 63.100 0.024 0.000 0.880 267 P CB 0.239 31.952 31.700 0.022 0.000 0.791 268 K N -2.293 118.111 120.400 0.007 0.000 2.512 268 K HA 0.417 4.761 4.320 0.040 0.000 0.263 268 K C -2.824 173.767 176.600 -0.015 0.000 0.966 268 K CA -2.335 53.946 56.287 -0.010 0.000 0.851 268 K CB 1.791 34.282 32.500 -0.016 0.000 1.395 268 K HN -0.267 nan 8.250 nan 0.000 0.440 269 P HA 0.090 nan 4.420 nan 0.000 0.269 269 P C -0.955 176.315 177.300 -0.050 0.000 1.209 269 P CA -0.071 63.001 63.100 -0.048 0.000 0.776 269 P CB 0.456 32.102 31.700 -0.089 0.000 0.876 270 L N 1.911 123.117 121.223 -0.028 0.000 2.343 270 L HA 0.481 4.845 4.340 0.040 0.000 0.275 270 L C 0.474 177.345 176.870 0.003 0.000 1.056 270 L CA -0.262 54.572 54.840 -0.010 0.000 0.804 270 L CB 1.313 43.378 42.059 0.011 0.000 1.203 270 L HN 0.278 nan 8.230 nan 0.000 0.440 271 T N 3.277 117.847 114.554 0.026 0.000 2.824 271 T HA 0.673 5.048 4.350 0.040 0.000 0.282 271 T C -0.620 174.124 174.700 0.073 0.000 0.993 271 T CA -0.462 61.699 62.100 0.102 0.000 0.967 271 T CB 1.481 70.414 68.868 0.108 0.000 0.960 271 T HN 0.109 nan 8.240 nan 0.000 0.441 272 L N 2.775 124.029 121.223 0.052 0.000 2.346 272 L HA 0.697 5.062 4.340 0.040 0.000 0.274 272 L C 0.088 177.021 176.870 0.105 0.000 1.007 272 L CA -0.641 54.237 54.840 0.064 0.000 0.818 272 L CB 1.768 43.857 42.059 0.049 0.000 1.284 272 L HN 0.445 nan 8.230 nan 0.000 0.424 273 R N 1.767 122.367 120.500 0.167 0.000 2.575 273 R HA 0.267 4.632 4.340 0.040 0.000 0.293 273 R C -0.790 175.692 176.300 0.304 0.000 0.983 273 R CA -0.590 55.656 56.100 0.243 0.000 0.887 273 R CB 1.590 31.995 30.300 0.175 0.000 1.184 273 R HN 0.755 nan 8.270 nan 0.000 0.445 274 W N 0.000 121.397 121.300 0.162 0.000 2.388 274 W HA 0.000 4.684 4.660 0.040 0.000 0.303 274 W CA 0.000 57.405 57.345 0.100 0.000 1.226 274 W CB 0.000 29.512 29.460 0.087 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535