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 3dxa_1_F DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.823 174.900 -0.128 0.000 0.946 1 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 2 S N 0.132 115.734 115.700 -0.163 0.000 2.738 2 S HA 0.834 5.304 4.470 -0.000 0.000 0.284 2 S C -0.384 174.009 174.600 -0.344 0.000 1.146 2 S CA -0.596 57.529 58.200 -0.125 0.000 0.997 2 S CB 1.662 64.832 63.200 -0.050 0.000 1.081 2 S HN 0.336 nan 8.310 nan 0.000 0.553 3 H N -0.660 118.397 119.070 -0.021 0.000 2.941 3 H HA 0.718 5.273 4.556 -0.000 0.000 0.344 3 H C -0.680 174.635 175.328 -0.022 0.000 1.235 3 H CA -0.586 55.448 56.048 -0.024 0.000 1.149 3 H CB 1.896 31.639 29.762 -0.031 0.000 1.885 3 H HN 0.883 nan 8.280 nan 0.000 0.558 4 S N 0.540 116.307 115.700 0.112 0.000 2.588 4 S HA 0.645 5.114 4.470 -0.000 0.000 0.275 4 S C -0.795 173.817 174.600 0.021 0.000 1.130 4 S CA -0.928 57.290 58.200 0.029 0.000 0.855 4 S CB 2.836 66.015 63.200 -0.035 0.000 1.116 4 S HN 0.620 nan 8.310 nan 0.000 0.472 5 M N 1.848 121.433 119.600 -0.025 0.000 2.386 5 M HA 0.632 5.112 4.480 -0.000 0.000 0.293 5 M C -1.864 174.338 176.300 -0.164 0.000 1.120 5 M CA -0.368 54.903 55.300 -0.048 0.000 0.909 5 M CB 1.708 34.313 32.600 0.007 0.000 1.661 5 M HN 0.802 nan 8.290 nan 0.000 0.452 6 R N 3.956 124.306 120.500 -0.251 0.000 2.510 6 R HA 0.360 4.700 4.340 -0.000 0.000 0.287 6 R C -2.182 173.727 176.300 -0.652 0.000 1.084 6 R CA -0.503 55.298 56.100 -0.499 0.000 0.934 6 R CB 1.609 31.600 30.300 -0.515 0.000 1.201 6 R HN 0.737 nan 8.270 nan 0.000 0.431 7 Y N 1.936 121.811 120.300 -0.708 0.000 2.352 7 Y HA 0.500 5.050 4.550 -0.000 0.000 0.326 7 Y C 0.109 175.549 175.900 -0.767 0.000 1.166 7 Y CA -0.296 57.462 58.100 -0.570 0.000 1.182 7 Y CB 1.307 39.412 38.460 -0.592 0.000 1.216 7 Y HN 0.361 nan 8.280 nan 0.000 0.474 8 F N 1.710 121.669 119.950 0.015 0.000 2.540 8 F HA 0.461 4.988 4.527 -0.000 0.000 0.317 8 F C -1.095 174.756 175.800 0.084 0.000 1.104 8 F CA -1.134 56.869 58.000 0.004 0.000 0.913 8 F CB 1.200 40.245 39.000 0.074 0.000 1.170 8 F HN 0.272 nan 8.300 nan 0.000 0.450 9 Y N 0.575 120.993 120.300 0.197 0.000 2.446 9 Y HA 0.620 5.170 4.550 -0.000 0.000 0.338 9 Y C 0.015 175.887 175.900 -0.047 0.000 1.055 9 Y CA -1.903 56.193 58.100 -0.006 0.000 1.101 9 Y CB 2.258 40.736 38.460 0.031 0.000 1.221 9 Y HN 0.373 nan 8.280 nan 0.000 0.460 10 T N 2.354 116.899 114.554 -0.015 0.000 2.985 10 T HA 0.679 5.028 4.350 -0.000 0.000 0.315 10 T C -0.741 173.948 174.700 -0.018 0.000 1.001 10 T CA -0.639 61.453 62.100 -0.013 0.000 1.016 10 T CB 0.533 69.392 68.868 -0.015 0.000 0.993 10 T HN 0.712 nan 8.240 nan 0.000 0.454 11 A N 3.983 126.832 122.820 0.048 0.000 2.305 11 A HA 0.898 5.218 4.320 -0.000 0.000 0.322 11 A C -0.243 177.386 177.584 0.076 0.000 1.187 11 A CA -0.763 51.355 52.037 0.135 0.000 0.825 11 A CB 0.860 19.925 19.000 0.109 0.000 1.164 11 A HN 0.862 nan 8.150 nan 0.000 0.498 12 M N 3.733 123.384 119.600 0.085 0.000 2.073 12 M HA 0.281 4.761 4.480 -0.000 0.000 0.261 12 M C -0.258 176.075 176.300 0.056 0.000 0.928 12 M CA -0.285 55.042 55.300 0.044 0.000 1.006 12 M CB 1.102 33.715 32.600 0.022 0.000 1.893 12 M HN 0.817 nan 8.290 nan 0.000 0.440 13 S N 4.377 120.116 115.700 0.065 0.000 2.572 13 S HA 0.547 5.017 4.470 -0.000 0.000 0.279 13 S C -0.029 174.599 174.600 0.046 0.000 1.341 13 S CA -0.440 57.803 58.200 0.072 0.000 1.043 13 S CB 0.626 63.890 63.200 0.107 0.000 0.887 13 S HN 0.888 nan 8.310 nan 0.000 0.516 14 R N -0.333 120.191 120.500 0.040 0.000 2.857 14 R HA 0.315 4.655 4.340 -0.000 0.000 0.216 14 R C -3.423 172.889 176.300 0.020 0.000 1.555 14 R CA -1.224 54.888 56.100 0.020 0.000 1.408 14 R CB 0.079 30.387 30.300 0.013 0.000 1.553 14 R HN 0.440 nan 8.270 nan 0.000 0.708 15 P HA 0.220 nan 4.420 nan 0.000 0.279 15 P C 0.735 178.045 177.300 0.016 0.000 1.239 15 P CA 1.211 64.326 63.100 0.026 0.000 0.789 15 P CB 1.718 33.439 31.700 0.035 0.000 0.933 16 G N 4.231 113.039 108.800 0.014 0.000 2.729 16 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 16 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 16 G C 0.771 175.675 174.900 0.007 0.000 1.252 16 G CA -0.304 44.801 45.100 0.009 0.000 0.751 16 G HN 0.563 nan 8.290 nan 0.000 0.527 17 R N 1.835 122.339 120.500 0.006 0.000 3.192 17 R HA 0.495 4.835 4.340 -0.000 0.000 0.264 17 R C 0.832 177.136 176.300 0.007 0.000 1.464 17 R CA 0.643 56.745 56.100 0.004 0.000 1.309 17 R CB -0.213 30.087 30.300 0.000 0.000 1.283 17 R HN 1.518 nan 8.270 nan 0.000 0.584 18 G N 0.487 109.294 108.800 0.011 0.000 2.465 18 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.681 18 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.681 18 G C -0.944 173.969 174.900 0.021 0.000 1.340 18 G CA -1.121 43.988 45.100 0.014 0.000 0.884 18 G HN 0.031 nan 8.290 nan 0.000 0.650 19 E N 0.558 120.772 120.200 0.023 0.000 2.459 19 E HA 0.182 4.532 4.350 -0.000 0.000 0.264 19 E C -1.791 174.835 176.600 0.043 0.000 1.055 19 E CA -0.510 55.908 56.400 0.032 0.000 0.957 19 E CB 0.142 29.860 29.700 0.030 0.000 0.952 19 E HN 0.289 nan 8.360 nan 0.000 0.448 20 P HA 0.021 nan 4.420 nan 0.000 0.269 20 P C -0.141 177.216 177.300 0.094 0.000 1.215 20 P CA 0.206 63.350 63.100 0.074 0.000 0.780 20 P CB 0.438 32.192 31.700 0.090 0.000 0.898 21 R N 2.344 122.901 120.500 0.096 0.000 2.404 21 R HA 0.568 4.908 4.340 -0.000 0.000 0.291 21 R C -1.571 174.850 176.300 0.201 0.000 1.025 21 R CA -0.456 55.712 56.100 0.113 0.000 0.991 21 R CB 0.382 30.714 30.300 0.053 0.000 1.053 21 R HN 0.359 nan 8.270 nan 0.000 0.479 22 F N 5.540 125.523 119.950 0.056 0.000 2.536 22 F HA 0.509 5.036 4.527 -0.000 0.000 0.322 22 F C -1.450 174.430 175.800 0.133 0.000 1.144 22 F CA -0.945 57.098 58.000 0.072 0.000 0.924 22 F CB 1.162 40.222 39.000 0.099 0.000 1.181 22 F HN 0.391 nan 8.300 nan 0.000 0.438 23 I N 5.037 125.326 120.570 -0.469 0.000 2.474 23 I HA 0.470 4.640 4.170 -0.000 0.000 0.294 23 I C -0.604 175.262 176.117 -0.419 0.000 1.005 23 I CA -0.638 60.479 61.300 -0.304 0.000 1.113 23 I CB 2.390 40.313 38.000 -0.128 0.000 1.289 23 I HN 0.494 nan 8.210 nan 0.000 0.436 24 T N 5.141 119.633 114.554 -0.105 0.000 2.848 24 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 24 T C -0.506 174.285 174.700 0.152 0.000 0.995 24 T CA -0.577 61.587 62.100 0.107 0.000 0.970 24 T CB 1.977 70.982 68.868 0.227 0.000 0.976 24 T HN 0.425 nan 8.240 nan 0.000 0.441 25 V N 0.225 120.250 119.914 0.184 0.000 2.735 25 V HA 1.048 5.168 4.120 -0.000 0.000 0.310 25 V C 0.015 176.164 176.094 0.092 0.000 1.061 25 V CA -0.949 61.397 62.300 0.075 0.000 0.913 25 V CB 1.829 33.676 31.823 0.041 0.000 1.005 25 V HN 1.004 nan 8.190 nan 0.000 0.428 26 G N 2.264 110.926 108.800 -0.230 0.000 2.609 26 G HA2 0.668 4.628 3.960 -0.000 0.000 0.308 26 G HA3 0.668 4.628 3.960 -0.000 0.000 0.308 26 G C -1.728 172.948 174.900 -0.372 0.000 1.369 26 G CA -0.539 44.281 45.100 -0.467 0.000 0.958 26 G HN 0.645 nan 8.290 nan 0.000 0.499 27 Y N 0.751 121.105 120.300 0.091 0.000 2.487 27 Y HA 0.614 5.164 4.550 -0.000 0.000 0.337 27 Y C 0.131 176.205 175.900 0.291 0.000 1.076 27 Y CA -0.780 57.502 58.100 0.302 0.000 1.115 27 Y CB 2.855 41.473 38.460 0.264 0.000 1.235 27 Y HN 0.351 nan 8.280 nan 0.000 0.468 28 V N 2.987 123.159 119.914 0.430 0.000 2.531 28 V HA 0.293 4.412 4.120 -0.000 0.000 0.301 28 V C -0.363 175.900 176.094 0.282 0.000 1.034 28 V CA -0.987 61.424 62.300 0.185 0.000 0.865 28 V CB 1.183 32.980 31.823 -0.043 0.000 0.995 28 V HN 0.970 nan 8.190 nan 0.000 0.424 29 D N 3.003 123.524 120.400 0.201 0.000 3.740 29 D HA -0.237 4.403 4.640 -0.000 0.000 0.147 29 D C 0.455 176.869 176.300 0.190 0.000 0.885 29 D CA 1.865 55.967 54.000 0.170 0.000 1.051 29 D CB -0.315 40.630 40.800 0.242 0.000 0.480 29 D HN 0.751 nan 8.370 nan 0.000 0.469 30 D N 0.526 121.068 120.400 0.237 0.000 2.525 30 D HA 0.160 4.800 4.640 -0.000 0.000 0.229 30 D C -0.385 176.294 176.300 0.632 0.000 1.202 30 D CA 0.292 54.468 54.000 0.292 0.000 0.828 30 D CB 0.165 40.983 40.800 0.031 0.000 1.008 30 D HN 0.055 nan 8.370 nan 0.000 0.493 31 T N 1.458 116.399 114.554 0.645 0.000 2.770 31 T HA 0.268 4.618 4.350 -0.000 0.000 0.297 31 T C 0.110 175.084 174.700 0.457 0.000 0.997 31 T CA -0.587 61.839 62.100 0.542 0.000 0.949 31 T CB 1.567 70.737 68.868 0.502 0.000 0.941 31 T HN -0.031 nan 8.240 nan 0.000 0.457 32 L N 5.177 126.511 121.223 0.185 0.000 2.360 32 L HA 0.402 4.742 4.340 -0.000 0.000 0.276 32 L C 0.364 177.184 176.870 -0.085 0.000 1.121 32 L CA 0.140 54.806 54.840 -0.290 0.000 0.845 32 L CB -0.119 41.661 42.059 -0.466 0.000 1.143 32 L HN 0.769 nan 8.230 nan 0.000 0.452 33 F N 3.887 123.658 119.950 -0.299 0.000 2.834 33 F HA 0.531 5.058 4.527 -0.000 0.000 0.332 33 F C -0.405 175.281 175.800 -0.191 0.000 1.056 33 F CA -0.383 57.403 58.000 -0.357 0.000 1.178 33 F CB 0.273 38.945 39.000 -0.547 0.000 1.037 33 F HN 0.206 nan 8.300 nan 0.000 0.580 34 V N 2.357 121.808 119.914 -0.771 0.000 2.851 34 V HA 0.580 4.700 4.120 -0.000 0.000 0.307 34 V C -1.424 174.544 176.094 -0.210 0.000 1.129 34 V CA -0.676 61.386 62.300 -0.397 0.000 0.932 34 V CB 2.167 33.739 31.823 -0.419 0.000 1.024 34 V HN 0.439 nan 8.190 nan 0.000 0.426 35 R N 5.304 125.784 120.500 -0.033 0.000 2.686 35 R HA 0.659 4.999 4.340 -0.000 0.000 0.283 35 R C -2.484 173.901 176.300 0.142 0.000 0.978 35 R CA -0.475 55.631 56.100 0.010 0.000 0.897 35 R CB 2.136 32.403 30.300 -0.055 0.000 1.192 35 R HN 0.652 nan 8.270 nan 0.000 0.457 36 F N 2.825 122.764 119.950 -0.019 0.000 2.569 36 F HA 0.413 4.940 4.527 -0.000 0.000 0.312 36 F C -1.683 174.090 175.800 -0.045 0.000 1.109 36 F CA -0.546 57.452 58.000 -0.003 0.000 0.919 36 F CB 2.152 41.178 39.000 0.044 0.000 1.211 36 F HN 0.623 nan 8.300 nan 0.000 0.446 37 D N 2.843 122.848 120.400 -0.659 0.000 2.763 37 D HA 0.182 4.822 4.640 -0.000 0.000 0.235 37 D C -0.713 175.275 176.300 -0.520 0.000 1.334 37 D CA -0.302 53.452 54.000 -0.411 0.000 0.950 37 D CB 1.900 42.566 40.800 -0.224 0.000 1.433 37 D HN 0.445 nan 8.370 nan 0.000 0.580 38 S N 2.345 117.893 115.700 -0.252 0.000 3.122 38 S HA 0.222 4.692 4.470 -0.000 0.000 0.249 38 S C -0.191 174.373 174.600 -0.061 0.000 1.334 38 S CA -0.461 57.676 58.200 -0.105 0.000 1.251 38 S CB -0.132 63.183 63.200 0.193 0.000 1.034 38 S HN 0.296 nan 8.310 nan 0.000 0.478 39 D N 0.503 120.835 120.400 -0.114 0.000 2.992 39 D HA 0.479 5.119 4.640 -0.000 0.000 0.372 39 D C 1.119 177.369 176.300 -0.083 0.000 1.374 39 D CA -0.128 53.830 54.000 -0.070 0.000 0.769 39 D CB 0.566 41.332 40.800 -0.057 0.000 1.215 39 D HN 0.376 nan 8.370 nan 0.000 0.473 40 A N -0.031 122.733 122.820 -0.093 0.000 1.828 40 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 40 A C 2.215 179.733 177.584 -0.110 0.000 1.203 40 A CA 2.472 54.429 52.037 -0.133 0.000 0.614 40 A CB -0.852 18.074 19.000 -0.124 0.000 0.844 40 A HN 0.348 nan 8.150 nan 0.000 0.445 41 T N -3.518 110.989 114.554 -0.078 0.000 2.857 41 T HA 0.068 4.418 4.350 -0.000 0.000 0.266 41 T C 1.018 175.687 174.700 -0.051 0.000 1.048 41 T CA 1.278 63.343 62.100 -0.058 0.000 1.139 41 T CB -0.314 68.528 68.868 -0.044 0.000 0.874 41 T HN 0.293 nan 8.240 nan 0.000 0.455 42 S N 3.424 119.092 115.700 -0.053 0.000 2.594 42 S HA 0.539 5.009 4.470 -0.000 0.000 0.322 42 S C -2.706 171.861 174.600 -0.055 0.000 1.085 42 S CA -1.671 56.506 58.200 -0.038 0.000 1.116 42 S CB 0.780 63.966 63.200 -0.023 0.000 0.979 42 S HN 0.285 nan 8.310 nan 0.000 0.465 43 P HA 0.611 nan 4.420 nan 0.000 0.279 43 P C -1.065 176.233 177.300 -0.003 0.000 1.252 43 P CA -0.565 62.446 63.100 -0.149 0.000 0.811 43 P CB 0.753 32.302 31.700 -0.252 0.000 1.035 44 R N -1.192 119.307 120.500 -0.003 0.000 3.033 44 R HA 0.352 4.692 4.340 -0.000 0.000 0.284 44 R C -1.094 175.395 176.300 0.314 0.000 0.997 44 R CA -1.181 55.078 56.100 0.264 0.000 0.851 44 R CB 0.294 30.685 30.300 0.151 0.000 1.297 44 R HN 0.068 nan 8.270 nan 0.000 0.518 45 K N 1.741 122.425 120.400 0.474 0.000 2.453 45 K HA 0.054 4.374 4.320 -0.000 0.000 0.280 45 K C -0.591 176.144 176.600 0.224 0.000 1.045 45 K CA 0.590 57.147 56.287 0.450 0.000 1.059 45 K CB 0.594 33.418 32.500 0.540 0.000 0.901 45 K HN 0.476 nan 8.250 nan 0.000 0.475 46 E N 3.756 124.019 120.200 0.106 0.000 2.207 46 E HA 0.308 4.658 4.350 -0.000 0.000 0.270 46 E C -2.390 174.178 176.600 -0.054 0.000 0.927 46 E CA -2.108 54.226 56.400 -0.109 0.000 0.799 46 E CB 1.797 31.433 29.700 -0.107 0.000 1.172 46 E HN 0.288 nan 8.360 nan 0.000 0.404 47 P HA 0.258 nan 4.420 nan 0.000 0.297 47 P C -0.383 176.867 177.300 -0.082 0.000 1.331 47 P CA -0.536 62.561 63.100 -0.005 0.000 0.803 47 P CB 1.113 32.785 31.700 -0.046 0.000 0.929 48 R N 1.637 122.074 120.500 -0.104 0.000 2.373 48 R HA 0.391 4.731 4.340 -0.000 0.000 0.221 48 R C 0.733 176.917 176.300 -0.194 0.000 0.893 48 R CA -0.192 55.822 56.100 -0.143 0.000 1.049 48 R CB 0.059 30.269 30.300 -0.149 0.000 1.119 48 R HN 0.453 nan 8.270 nan 0.000 0.535 49 A N 2.492 125.129 122.820 -0.305 0.000 2.325 49 A HA 0.553 4.873 4.320 -0.000 0.000 0.333 49 A C -1.812 175.474 177.584 -0.496 0.000 1.155 49 A CA -1.490 50.213 52.037 -0.558 0.000 0.814 49 A CB 1.382 19.638 19.000 -1.240 0.000 1.206 49 A HN -0.142 nan 8.150 nan 0.000 0.482 50 P HA -0.071 nan 4.420 nan 0.000 0.222 50 P C 1.110 178.365 177.300 -0.075 0.000 1.153 50 P CA 1.011 64.012 63.100 -0.165 0.000 0.798 50 P CB -0.060 31.605 31.700 -0.059 0.000 0.796 51 W N -1.066 120.259 121.300 0.042 0.000 2.905 51 W HA 0.160 4.819 4.660 -0.000 0.000 0.251 51 W C 1.171 177.726 176.519 0.060 0.000 1.305 51 W CA -0.323 57.042 57.345 0.033 0.000 1.465 51 W CB -1.079 28.381 29.460 -0.000 0.000 1.122 51 W HN -0.161 nan 8.180 nan 0.000 0.659 52 I N 1.855 122.427 120.570 0.004 0.000 2.852 52 I HA -0.045 4.125 4.170 -0.000 0.000 0.264 52 I C 2.250 178.514 176.117 0.245 0.000 1.179 52 I CA 0.984 62.375 61.300 0.151 0.000 1.480 52 I CB -0.419 37.615 38.000 0.056 0.000 1.111 52 I HN -0.131 nan 8.210 nan 0.000 0.441 53 E N 0.616 120.930 120.200 0.190 0.000 2.114 53 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 53 E C 0.851 177.604 176.600 0.255 0.000 1.008 53 E CA 1.286 57.823 56.400 0.228 0.000 0.810 53 E CB -0.344 29.401 29.700 0.076 0.000 0.739 53 E HN 0.672 nan 8.360 nan 0.000 0.456 54 Q N 1.422 121.331 119.800 0.181 0.000 2.815 54 Q HA 0.140 4.480 4.340 -0.000 0.000 0.235 54 Q C -0.460 175.609 176.000 0.115 0.000 1.354 54 Q CA 0.247 56.138 55.803 0.146 0.000 0.953 54 Q CB 0.362 29.169 28.738 0.115 0.000 1.613 54 Q HN -0.052 nan 8.270 nan 0.000 0.572 55 E N 0.976 121.266 120.200 0.150 0.000 2.446 55 E HA 0.457 4.807 4.350 -0.000 0.000 0.276 55 E C -0.365 176.316 176.600 0.135 0.000 0.969 55 E CA -0.899 55.502 56.400 0.001 0.000 0.800 55 E CB 1.633 31.083 29.700 -0.417 0.000 1.341 55 E HN 0.554 nan 8.360 nan 0.000 0.460 56 G N 0.922 109.774 108.800 0.087 0.000 2.594 56 G HA2 0.237 4.197 3.960 -0.000 0.000 0.243 56 G HA3 0.237 4.197 3.960 -0.000 0.000 0.243 56 G C -1.829 173.255 174.900 0.307 0.000 1.229 56 G CA -0.777 44.425 45.100 0.170 0.000 0.843 56 G HN 0.216 nan 8.290 nan 0.000 0.578 57 P HA 0.008 nan 4.420 nan 0.000 0.222 57 P C 1.314 178.804 177.300 0.317 0.000 1.153 57 P CA 0.895 64.232 63.100 0.394 0.000 0.798 57 P CB 0.352 32.194 31.700 0.237 0.000 0.796 58 E N -1.492 118.834 120.200 0.210 0.000 2.204 58 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 58 E C 1.801 178.477 176.600 0.128 0.000 0.989 58 E CA 0.670 57.157 56.400 0.146 0.000 0.824 58 E CB -0.586 29.177 29.700 0.105 0.000 0.756 58 E HN 0.344 nan 8.360 nan 0.000 0.477 59 Y N -0.143 120.154 120.300 -0.006 0.000 2.181 59 Y HA -0.246 4.303 4.550 -0.000 0.000 0.288 59 Y C 1.553 177.365 175.900 -0.147 0.000 1.146 59 Y CA 1.600 59.616 58.100 -0.140 0.000 1.164 59 Y CB -0.264 38.007 38.460 -0.314 0.000 0.982 59 Y HN 0.029 nan 8.280 nan 0.000 0.515 60 W N 0.792 122.244 121.300 0.254 0.000 2.418 60 W HA -0.097 4.563 4.660 -0.000 0.000 0.292 60 W C 2.016 178.558 176.519 0.039 0.000 1.213 60 W CA 1.025 58.465 57.345 0.160 0.000 1.283 60 W CB -0.377 29.208 29.460 0.209 0.000 1.119 60 W HN 0.072 nan 8.180 nan 0.000 0.542 61 D N -0.013 120.529 120.400 0.237 0.000 2.092 61 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 61 D C 2.021 178.345 176.300 0.039 0.000 0.994 61 D CA 1.444 55.522 54.000 0.130 0.000 0.828 61 D CB -0.530 40.334 40.800 0.106 0.000 0.963 61 D HN 0.046 nan 8.370 nan 0.000 0.450 62 R N 0.507 120.991 120.500 -0.027 0.000 2.115 62 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 62 R C 2.137 178.366 176.300 -0.119 0.000 1.133 62 R CA 1.349 57.394 56.100 -0.092 0.000 0.935 62 R CB -0.234 29.969 30.300 -0.162 0.000 0.853 62 R HN 0.234 nan 8.270 nan 0.000 0.433 63 E N -0.202 119.891 120.200 -0.179 0.000 2.106 63 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 63 E C 2.087 178.659 176.600 -0.047 0.000 0.984 63 E CA 1.418 57.720 56.400 -0.163 0.000 0.806 63 E CB -0.206 29.348 29.700 -0.243 0.000 0.750 63 E HN 0.367 nan 8.360 nan 0.000 0.458 64 T N 1.471 116.063 114.554 0.064 0.000 2.643 64 T HA -0.187 4.163 4.350 -0.000 0.000 0.264 64 T C 1.891 176.583 174.700 -0.013 0.000 1.045 64 T CA 1.380 63.542 62.100 0.103 0.000 1.155 64 T CB -0.269 68.717 68.868 0.198 0.000 0.863 64 T HN 0.190 nan 8.240 nan 0.000 0.420 65 Q N 0.155 119.953 119.800 -0.002 0.000 2.248 65 Q HA -0.113 4.227 4.340 -0.000 0.000 0.208 65 Q C 2.274 178.220 176.000 -0.090 0.000 0.984 65 Q CA 1.097 56.883 55.803 -0.029 0.000 0.875 65 Q CB -0.309 28.418 28.738 -0.018 0.000 0.910 65 Q HN 0.563 nan 8.270 nan 0.000 0.433 66 I N -0.275 120.222 120.570 -0.121 0.000 2.163 66 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 66 I C 2.255 178.243 176.117 -0.215 0.000 1.081 66 I CA 1.158 62.368 61.300 -0.151 0.000 1.353 66 I CB -0.190 37.725 38.000 -0.142 0.000 1.054 66 I HN 0.121 nan 8.210 nan 0.000 0.407 67 S N 0.164 115.654 115.700 -0.351 0.000 2.406 67 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 67 S C 1.933 176.242 174.600 -0.484 0.000 1.020 67 S CA 0.953 58.788 58.200 -0.609 0.000 0.965 67 S CB -0.087 62.202 63.200 -1.519 0.000 0.798 67 S HN 0.300 nan 8.310 nan 0.000 0.488 68 K N 0.669 120.912 120.400 -0.262 0.000 2.057 68 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 68 K C 2.259 178.817 176.600 -0.071 0.000 1.049 68 K CA 1.447 57.741 56.287 0.012 0.000 0.931 68 K CB -0.341 32.209 32.500 0.083 0.000 0.714 68 K HN 0.258 nan 8.250 nan 0.000 0.440 69 T N 0.961 115.439 114.554 -0.126 0.000 2.622 69 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 69 T C 1.455 176.015 174.700 -0.234 0.000 1.047 69 T CA 1.569 63.580 62.100 -0.149 0.000 1.159 69 T CB -0.384 68.397 68.868 -0.145 0.000 0.863 69 T HN 0.361 nan 8.240 nan 0.000 0.422 70 N N 0.113 118.621 118.700 -0.320 0.000 2.348 70 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 70 N C 1.789 176.834 175.510 -0.774 0.000 1.019 70 N CA 1.126 53.861 53.050 -0.525 0.000 0.880 70 N CB -0.101 38.066 38.487 -0.533 0.000 0.965 70 N HN 0.337 nan 8.380 nan 0.000 0.437 71 T N 1.127 115.356 114.554 -0.540 0.000 2.607 71 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 71 T C 1.840 176.408 174.700 -0.221 0.000 1.049 71 T CA 1.128 63.036 62.100 -0.320 0.000 1.162 71 T CB -0.186 68.707 68.868 0.043 0.000 0.863 71 T HN 0.242 nan 8.240 nan 0.000 0.424 72 Q N 0.663 120.366 119.800 -0.163 0.000 2.016 72 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 72 Q C 2.742 178.648 176.000 -0.157 0.000 0.978 72 Q CA 1.581 57.314 55.803 -0.116 0.000 0.833 72 Q CB -1.290 27.394 28.738 -0.090 0.000 0.895 72 Q HN 0.547 nan 8.270 nan 0.000 0.427 73 T N 0.722 115.130 114.554 -0.242 0.000 2.685 73 T HA -0.207 4.142 4.350 -0.000 0.000 0.268 73 T C 1.762 176.271 174.700 -0.319 0.000 1.034 73 T CA 1.728 63.643 62.100 -0.308 0.000 1.149 73 T CB -0.473 68.128 68.868 -0.445 0.000 0.860 73 T HN 0.327 nan 8.240 nan 0.000 0.449 74 Y N 0.824 120.993 120.300 -0.219 0.000 2.314 74 Y HA 0.101 4.651 4.550 -0.000 0.000 0.294 74 Y C 2.750 178.617 175.900 -0.055 0.000 1.119 74 Y CA 0.371 58.397 58.100 -0.124 0.000 1.179 74 Y CB -0.057 38.292 38.460 -0.184 0.000 1.025 74 Y HN 0.011 nan 8.280 nan 0.000 0.541 75 R N 0.473 121.010 120.500 0.062 0.000 2.117 75 R HA -0.213 4.127 4.340 -0.000 0.000 0.243 75 R C 1.848 178.164 176.300 0.027 0.000 1.143 75 R CA 1.932 58.062 56.100 0.049 0.000 0.968 75 R CB -0.302 30.009 30.300 0.018 0.000 0.863 75 R HN 0.530 nan 8.270 nan 0.000 0.444 76 E N 0.317 120.511 120.200 -0.010 0.000 2.028 76 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 76 E C 1.711 178.308 176.600 -0.005 0.000 0.988 76 E CA 1.189 57.574 56.400 -0.026 0.000 0.799 76 E CB -0.202 29.463 29.700 -0.059 0.000 0.755 76 E HN 0.471 nan 8.360 nan 0.000 0.447 77 N N 0.767 119.478 118.700 0.018 0.000 2.205 77 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 77 N C 1.935 177.511 175.510 0.109 0.000 1.015 77 N CA 0.579 53.673 53.050 0.073 0.000 0.862 77 N CB -0.106 38.469 38.487 0.146 0.000 0.986 77 N HN 0.056 nan 8.380 nan 0.000 0.429 78 L N 0.796 122.100 121.223 0.136 0.000 2.083 78 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 78 L C 2.419 179.324 176.870 0.059 0.000 1.083 78 L CA 1.138 56.061 54.840 0.139 0.000 0.752 78 L CB -0.142 41.997 42.059 0.133 0.000 0.899 78 L HN 0.142 nan 8.230 nan 0.000 0.433 79 R N -1.219 119.290 120.500 0.015 0.000 2.127 79 R HA -0.027 4.313 4.340 -0.000 0.000 0.217 79 R C 2.183 178.423 176.300 -0.100 0.000 1.074 79 R CA 1.407 57.488 56.100 -0.033 0.000 0.991 79 R CB -0.362 29.920 30.300 -0.029 0.000 0.895 79 R HN 0.289 nan 8.270 nan 0.000 0.450 80 T N 1.127 115.610 114.554 -0.118 0.000 2.833 80 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 80 T C 1.928 176.404 174.700 -0.373 0.000 1.054 80 T CA 1.238 63.173 62.100 -0.275 0.000 1.135 80 T CB -0.103 68.656 68.868 -0.181 0.000 0.869 80 T HN 0.315 nan 8.240 nan 0.000 0.466 81 A N 1.931 124.682 122.820 -0.115 0.000 1.877 81 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 81 A C 2.270 179.817 177.584 -0.061 0.000 1.186 81 A CA 0.987 52.983 52.037 -0.069 0.000 0.620 81 A CB -0.805 18.054 19.000 -0.235 0.000 0.822 81 A HN 0.362 nan 8.150 nan 0.000 0.443 82 L N -0.522 120.641 121.223 -0.101 0.000 2.081 82 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 82 L C 2.740 179.589 176.870 -0.035 0.000 1.080 82 L CA 1.972 56.768 54.840 -0.073 0.000 0.754 82 L CB -1.095 40.923 42.059 -0.068 0.000 0.893 82 L HN 0.484 nan 8.230 nan 0.000 0.433 83 R N -1.449 118.974 120.500 -0.127 0.000 2.075 83 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 83 R C 2.292 178.550 176.300 -0.070 0.000 1.126 83 R CA 1.220 57.232 56.100 -0.147 0.000 0.963 83 R CB -0.354 29.779 30.300 -0.277 0.000 0.858 83 R HN 0.263 nan 8.270 nan 0.000 0.435 84 Y N -0.601 119.705 120.300 0.010 0.000 2.145 84 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 84 Y C 1.771 177.611 175.900 -0.099 0.000 1.145 84 Y CA 1.049 59.120 58.100 -0.048 0.000 1.148 84 Y CB -0.625 37.814 38.460 -0.036 0.000 0.981 84 Y HN 0.074 nan 8.280 nan 0.000 0.507 85 Y N -0.410 119.925 120.300 0.058 0.000 2.466 85 Y HA 0.119 4.669 4.550 -0.000 0.000 0.272 85 Y C 0.718 176.634 175.900 0.027 0.000 1.169 85 Y CA -0.263 57.853 58.100 0.026 0.000 1.285 85 Y CB -0.399 38.057 38.460 -0.007 0.000 1.078 85 Y HN 0.140 nan 8.280 nan 0.000 0.523 86 N N 1.179 119.958 118.700 0.131 0.000 2.747 86 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 86 N C -0.602 174.963 175.510 0.092 0.000 1.107 86 N CA 0.717 53.816 53.050 0.080 0.000 0.707 86 N CB -1.055 37.469 38.487 0.062 0.000 1.054 86 N HN 0.527 nan 8.380 nan 0.000 0.555 87 Q N 0.230 120.089 119.800 0.099 0.000 2.299 87 Q HA 0.332 4.672 4.340 -0.000 0.000 0.246 87 Q C 0.402 176.458 176.000 0.094 0.000 0.935 87 Q CA -0.346 55.524 55.803 0.113 0.000 0.887 87 Q CB 0.806 29.595 28.738 0.085 0.000 1.223 87 Q HN 0.275 nan 8.270 nan 0.000 0.439 88 S N 0.977 116.751 115.700 0.123 0.000 2.568 88 S HA -0.016 4.454 4.470 -0.000 0.000 0.282 88 S C 0.635 175.300 174.600 0.108 0.000 1.338 88 S CA -0.531 57.728 58.200 0.099 0.000 1.045 88 S CB 0.888 64.142 63.200 0.091 0.000 0.873 88 S HN 0.645 nan 8.310 nan 0.000 0.516 89 E N 1.373 121.617 120.200 0.073 0.000 2.107 89 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 89 E C 2.202 178.848 176.600 0.077 0.000 0.982 89 E CA 0.956 57.396 56.400 0.067 0.000 0.809 89 E CB -0.267 29.457 29.700 0.041 0.000 0.756 89 E HN 0.839 nan 8.360 nan 0.000 0.459 90 A N 1.448 124.306 122.820 0.064 0.000 2.067 90 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 90 A C 1.506 179.119 177.584 0.049 0.000 1.158 90 A CA 0.885 52.951 52.037 0.048 0.000 0.661 90 A CB -0.640 18.380 19.000 0.032 0.000 0.801 90 A HN 0.225 nan 8.150 nan 0.000 0.452 91 G N -0.330 108.519 108.800 0.081 0.000 2.491 91 G HA2 0.368 4.328 3.960 -0.000 0.000 0.238 91 G HA3 0.368 4.328 3.960 -0.000 0.000 0.238 91 G C -0.001 174.900 174.900 0.001 0.000 1.277 91 G CA 0.534 45.648 45.100 0.023 0.000 0.851 91 G HN 0.299 nan 8.290 nan 0.000 0.573 92 S N 1.073 116.662 115.700 -0.186 0.000 2.451 92 S HA 0.549 5.019 4.470 -0.000 0.000 0.301 92 S C -0.351 174.024 174.600 -0.376 0.000 1.116 92 S CA -0.815 57.300 58.200 -0.142 0.000 1.093 92 S CB 0.291 63.433 63.200 -0.097 0.000 1.017 92 S HN 0.631 nan 8.310 nan 0.000 0.482 93 H N 2.909 121.928 119.070 -0.085 0.000 2.908 93 H HA 0.592 5.148 4.556 -0.000 0.000 0.350 93 H C -0.826 174.378 175.328 -0.207 0.000 1.217 93 H CA -0.768 55.157 56.048 -0.204 0.000 1.168 93 H CB 1.624 31.234 29.762 -0.254 0.000 1.891 93 H HN 0.465 nan 8.280 nan 0.000 0.566 94 I N 2.059 122.504 120.570 -0.207 0.000 2.569 94 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 94 I C -0.565 175.444 176.117 -0.180 0.000 1.088 94 I CA -0.444 60.770 61.300 -0.143 0.000 1.047 94 I CB 2.364 40.302 38.000 -0.103 0.000 1.237 94 I HN 0.217 nan 8.210 nan 0.000 0.421 95 I N 5.663 126.219 120.570 -0.024 0.000 2.412 95 I HA 0.392 4.562 4.170 -0.000 0.000 0.296 95 I C -0.560 175.605 176.117 0.080 0.000 0.987 95 I CA -0.568 60.778 61.300 0.076 0.000 1.180 95 I CB 1.704 39.813 38.000 0.180 0.000 1.340 95 I HN 0.470 nan 8.210 nan 0.000 0.455 96 Q N 5.949 125.837 119.800 0.147 0.000 2.304 96 Q HA 0.519 4.858 4.340 -0.000 0.000 0.270 96 Q C -0.968 175.150 176.000 0.195 0.000 1.035 96 Q CA -0.815 55.081 55.803 0.154 0.000 0.781 96 Q CB 3.467 32.287 28.738 0.137 0.000 1.261 96 Q HN 0.499 nan 8.270 nan 0.000 0.444 97 R N 2.889 123.489 120.500 0.167 0.000 2.740 97 R HA 0.681 5.020 4.340 -0.000 0.000 0.282 97 R C -1.509 174.812 176.300 0.035 0.000 0.969 97 R CA -0.604 55.506 56.100 0.016 0.000 0.918 97 R CB 1.902 32.149 30.300 -0.088 0.000 1.175 97 R HN 0.763 nan 8.270 nan 0.000 0.464 98 M N 4.889 124.484 119.600 -0.009 0.000 2.224 98 M HA 0.337 4.817 4.480 -0.000 0.000 0.281 98 M C -2.114 174.190 176.300 0.006 0.000 1.025 98 M CA -0.698 54.546 55.300 -0.092 0.000 0.954 98 M CB 1.779 34.386 32.600 0.012 0.000 1.639 98 M HN 0.738 nan 8.290 nan 0.000 0.461 99 Y N 2.603 122.765 120.300 -0.230 0.000 2.581 99 Y HA 0.999 5.549 4.550 -0.000 0.000 0.345 99 Y C -0.513 175.380 175.900 -0.012 0.000 1.036 99 Y CA -0.156 57.924 58.100 -0.033 0.000 1.042 99 Y CB 1.784 40.257 38.460 0.021 0.000 1.289 99 Y HN 0.931 nan 8.280 nan 0.000 0.471 100 G N -0.345 108.494 108.800 0.065 0.000 2.333 100 G HA2 0.437 4.397 3.960 -0.000 0.000 0.288 100 G HA3 0.437 4.397 3.960 -0.000 0.000 0.288 100 G C -1.691 173.290 174.900 0.134 0.000 1.286 100 G CA -0.434 44.648 45.100 -0.030 0.000 0.865 100 G HN 1.662 nan 8.290 nan 0.000 0.506 101 c N -1.132 117.506 118.600 0.064 0.000 3.170 101 c HA 0.866 5.436 4.570 -0.000 0.000 0.319 101 c C -1.553 172.586 174.090 0.081 0.000 1.260 101 c CA -1.228 55.170 56.329 0.116 0.000 1.374 101 c CB 1.683 44.216 42.510 0.040 0.000 1.739 101 c HN 0.758 nan 8.230 nan 0.000 0.479 102 D N 1.056 121.532 120.400 0.127 0.000 2.248 102 D HA 0.581 5.221 4.640 -0.000 0.000 0.246 102 D C 0.870 177.207 176.300 0.061 0.000 1.027 102 D CA -0.332 53.724 54.000 0.093 0.000 0.853 102 D CB 2.343 43.227 40.800 0.140 0.000 1.243 102 D HN 0.443 nan 8.370 nan 0.000 0.462 103 V N 1.047 120.992 119.914 0.052 0.000 2.403 103 V HA 0.302 4.421 4.120 -0.000 0.000 0.228 103 V C 1.542 177.652 176.094 0.027 0.000 1.082 103 V CA 1.438 63.759 62.300 0.036 0.000 1.073 103 V CB -0.637 31.210 31.823 0.041 0.000 0.696 103 V HN 0.651 nan 8.190 nan 0.000 0.485 104 G N -0.361 108.457 108.800 0.030 0.000 2.446 104 G HA2 0.239 4.199 3.960 -0.000 0.000 0.202 104 G HA3 0.239 4.199 3.960 -0.000 0.000 0.202 104 G C -1.455 173.483 174.900 0.063 0.000 1.842 104 G CA 0.755 45.888 45.100 0.054 0.000 0.703 104 G HN 0.445 nan 8.290 nan 0.000 0.731 105 P HA 0.083 nan 4.420 nan 0.000 0.215 105 P C 0.224 177.539 177.300 0.026 0.000 1.157 105 P CA 0.994 64.119 63.100 0.042 0.000 0.859 105 P CB -0.139 31.568 31.700 0.012 0.000 0.786 106 D N -0.326 120.081 120.400 0.011 0.000 2.283 106 D HA 0.129 4.769 4.640 -0.000 0.000 0.248 106 D C 0.613 176.914 176.300 0.002 0.000 1.072 106 D CA -0.542 53.459 54.000 0.003 0.000 0.929 106 D CB 1.008 41.807 40.800 -0.003 0.000 1.182 106 D HN 0.026 nan 8.370 nan 0.000 0.433 107 G N 1.244 110.039 108.800 -0.007 0.000 3.702 107 G HA2 0.055 4.015 3.960 -0.000 0.000 0.288 107 G HA3 0.055 4.015 3.960 -0.000 0.000 0.288 107 G C 0.661 175.550 174.900 -0.018 0.000 1.193 107 G CA -0.422 44.670 45.100 -0.014 0.000 0.952 107 G HN 0.185 nan 8.290 nan 0.000 0.544 108 R N -0.715 119.778 120.500 -0.011 0.000 2.523 108 R HA 0.522 4.862 4.340 -0.000 0.000 0.216 108 R C -0.285 176.009 176.300 -0.011 0.000 1.279 108 R CA -0.912 55.180 56.100 -0.014 0.000 1.015 108 R CB -0.169 30.125 30.300 -0.011 0.000 1.756 108 R HN 0.246 nan 8.270 nan 0.000 0.528 109 L N 0.621 121.838 121.223 -0.011 0.000 2.379 109 L HA 0.200 4.540 4.340 -0.000 0.000 0.269 109 L C 0.370 177.242 176.870 0.003 0.000 1.084 109 L CA 0.157 54.995 54.840 -0.005 0.000 0.802 109 L CB 0.953 43.005 42.059 -0.012 0.000 1.175 109 L HN 0.379 nan 8.230 nan 0.000 0.448 110 L N 2.056 123.289 121.223 0.016 0.000 2.614 110 L HA 0.462 4.802 4.340 -0.000 0.000 0.185 110 L C 0.180 177.055 176.870 0.009 0.000 1.098 110 L CA 0.676 55.526 54.840 0.016 0.000 0.852 110 L CB -0.094 41.982 42.059 0.029 0.000 1.213 110 L HN 0.841 nan 8.230 nan 0.000 0.491 111 R N -1.776 118.741 120.500 0.030 0.000 2.734 111 R HA 0.676 5.016 4.340 -0.000 0.000 0.271 111 R C -0.651 175.665 176.300 0.026 0.000 1.021 111 R CA -0.625 55.465 56.100 -0.017 0.000 0.893 111 R CB 0.783 31.028 30.300 -0.091 0.000 1.244 111 R HN -0.019 nan 8.270 nan 0.000 0.464 112 G N 0.554 109.323 108.800 -0.051 0.000 2.417 112 G HA2 0.623 4.583 3.960 -0.000 0.000 0.334 112 G HA3 0.623 4.583 3.960 -0.000 0.000 0.334 112 G C -1.663 173.200 174.900 -0.061 0.000 1.150 112 G CA -0.624 44.502 45.100 0.044 0.000 0.923 112 G HN 0.363 nan 8.290 nan 0.000 0.485 113 Y N -0.043 120.308 120.300 0.084 0.000 2.425 113 Y HA 0.555 5.105 4.550 -0.000 0.000 0.344 113 Y C -0.593 175.417 175.900 0.183 0.000 0.969 113 Y CA -1.102 57.062 58.100 0.107 0.000 1.052 113 Y CB 3.059 41.560 38.460 0.069 0.000 1.215 113 Y HN 0.474 nan 8.280 nan 0.000 0.451 114 D N 2.370 122.979 120.400 0.348 0.000 2.452 114 D HA 0.261 4.901 4.640 -0.000 0.000 0.226 114 D C -1.575 174.985 176.300 0.433 0.000 1.366 114 D CA -0.446 53.783 54.000 0.383 0.000 0.986 114 D CB 0.831 41.882 40.800 0.418 0.000 1.420 114 D HN 0.640 nan 8.370 nan 0.000 0.583 115 Q N 2.441 122.432 119.800 0.318 0.000 2.285 115 Q HA 0.417 4.757 4.340 -0.000 0.000 0.269 115 Q C -1.179 174.990 176.000 0.283 0.000 1.030 115 Q CA -0.847 55.181 55.803 0.374 0.000 0.788 115 Q CB 2.381 31.304 28.738 0.309 0.000 1.266 115 Q HN 0.363 nan 8.270 nan 0.000 0.438 116 Y N 0.398 120.941 120.300 0.406 0.000 2.528 116 Y HA 0.829 5.379 4.550 -0.000 0.000 0.335 116 Y C -0.070 176.053 175.900 0.372 0.000 1.093 116 Y CA -0.886 57.456 58.100 0.403 0.000 1.134 116 Y CB 2.169 40.918 38.460 0.483 0.000 1.253 116 Y HN 0.692 nan 8.280 nan 0.000 0.478 117 A N 1.425 124.527 122.820 0.470 0.000 2.547 117 A HA 0.593 4.913 4.320 -0.000 0.000 0.297 117 A C -2.518 175.250 177.584 0.307 0.000 1.056 117 A CA -0.622 51.641 52.037 0.376 0.000 0.688 117 A CB 0.888 20.052 19.000 0.274 0.000 1.282 117 A HN 0.657 nan 8.150 nan 0.000 0.400 118 Y N 1.388 121.778 120.300 0.150 0.000 2.341 118 Y HA 0.459 5.009 4.550 -0.000 0.000 0.338 118 Y C -0.006 175.922 175.900 0.047 0.000 0.965 118 Y CA -0.052 58.066 58.100 0.030 0.000 1.108 118 Y CB 1.270 39.675 38.460 -0.091 0.000 1.180 118 Y HN 0.922 nan 8.280 nan 0.000 0.458 119 D N 4.319 124.500 120.400 -0.365 0.000 2.701 119 D HA -0.182 4.458 4.640 -0.000 0.000 0.235 119 D C 0.900 177.182 176.300 -0.031 0.000 1.155 119 D CA 2.018 55.885 54.000 -0.221 0.000 0.649 119 D CB -1.096 39.580 40.800 -0.207 0.000 1.050 119 D HN 1.175 nan 8.370 nan 0.000 0.425 120 G N -0.249 108.559 108.800 0.013 0.000 2.246 120 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.273 120 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.273 120 G C 0.016 174.978 174.900 0.104 0.000 1.055 120 G CA 0.678 45.812 45.100 0.058 0.000 0.851 120 G HN 0.516 nan 8.290 nan 0.000 0.500 121 K N 0.115 120.611 120.400 0.160 0.000 2.468 121 K HA 0.325 4.645 4.320 -0.000 0.000 0.252 121 K C -0.772 175.981 176.600 0.254 0.000 0.932 121 K CA -1.159 55.246 56.287 0.197 0.000 0.794 121 K CB 1.724 34.360 32.500 0.226 0.000 1.241 121 K HN 0.062 nan 8.250 nan 0.000 0.428 122 D N 2.047 122.581 120.400 0.224 0.000 2.520 122 D HA -0.099 4.541 4.640 -0.000 0.000 0.243 122 D C -0.127 176.355 176.300 0.303 0.000 1.160 122 D CA 0.913 55.062 54.000 0.248 0.000 0.877 122 D CB 0.517 41.426 40.800 0.183 0.000 1.150 122 D HN 0.516 nan 8.370 nan 0.000 0.494 123 Y N 3.659 124.089 120.300 0.216 0.000 2.488 123 Y HA 0.328 4.878 4.550 -0.000 0.000 0.262 123 Y C 0.402 176.372 175.900 0.117 0.000 1.108 123 Y CA 0.182 58.391 58.100 0.182 0.000 1.299 123 Y CB 0.555 39.154 38.460 0.231 0.000 1.231 123 Y HN 0.394 nan 8.280 nan 0.000 0.507 124 I N 0.649 121.390 120.570 0.284 0.000 2.828 124 I HA 0.688 4.858 4.170 -0.000 0.000 0.302 124 I C -1.667 174.701 176.117 0.418 0.000 1.101 124 I CA -1.156 60.238 61.300 0.157 0.000 1.031 124 I CB 2.105 40.057 38.000 -0.081 0.000 1.231 124 I HN 0.211 nan 8.210 nan 0.000 0.427 125 A N 5.956 129.034 122.820 0.430 0.000 2.455 125 A HA 0.620 4.940 4.320 -0.000 0.000 0.300 125 A C -1.776 176.141 177.584 0.556 0.000 1.040 125 A CA -0.495 51.825 52.037 0.472 0.000 0.697 125 A CB 1.586 20.759 19.000 0.288 0.000 1.265 125 A HN 0.583 nan 8.150 nan 0.000 0.407 126 L N 2.619 124.138 121.223 0.493 0.000 2.313 126 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 126 L C 0.020 176.874 176.870 -0.026 0.000 1.092 126 L CA -0.215 54.660 54.840 0.058 0.000 0.831 126 L CB -0.042 41.992 42.059 -0.040 0.000 1.159 126 L HN 0.710 nan 8.230 nan 0.000 0.442 127 N N 3.370 121.997 118.700 -0.123 0.000 2.288 127 N HA 0.005 4.745 4.740 -0.000 0.000 0.237 127 N C 0.511 175.945 175.510 -0.128 0.000 1.311 127 N CA -0.096 52.899 53.050 -0.092 0.000 0.909 127 N CB 0.385 38.818 38.487 -0.090 0.000 1.167 127 N HN 0.573 nan 8.380 nan 0.000 0.476 128 E N -0.316 119.815 120.200 -0.115 0.000 2.482 128 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 128 E C 0.378 176.915 176.600 -0.105 0.000 1.047 128 E CA 0.402 56.724 56.400 -0.130 0.000 0.869 128 E CB 0.053 29.676 29.700 -0.128 0.000 0.836 128 E HN 0.511 nan 8.360 nan 0.000 0.520 129 D N 0.459 120.797 120.400 -0.102 0.000 2.340 129 D HA -0.083 4.557 4.640 -0.000 0.000 0.220 129 D C 0.684 176.918 176.300 -0.110 0.000 1.039 129 D CA 0.085 54.031 54.000 -0.090 0.000 0.866 129 D CB 0.051 40.806 40.800 -0.076 0.000 0.913 129 D HN 0.148 nan 8.370 nan 0.000 0.523 130 L N 0.664 121.796 121.223 -0.152 0.000 3.843 130 L HA -0.258 4.082 4.340 -0.000 0.000 0.411 130 L C 0.509 177.265 176.870 -0.189 0.000 1.205 130 L CA 0.665 55.403 54.840 -0.170 0.000 0.945 130 L CB -2.665 39.339 42.059 -0.092 0.000 1.929 130 L HN 0.284 nan 8.230 nan 0.000 0.934 131 S N -3.782 111.777 115.700 -0.235 0.000 2.800 131 S HA 0.309 4.779 4.470 -0.000 0.000 0.266 131 S C 0.246 174.708 174.600 -0.229 0.000 1.029 131 S CA 0.210 58.298 58.200 -0.187 0.000 1.302 131 S CB 0.927 64.073 63.200 -0.089 0.000 1.212 131 S HN 0.520 nan 8.310 nan 0.000 0.683 132 S N -0.305 115.183 115.700 -0.352 0.000 2.618 132 S HA 0.848 5.318 4.470 -0.000 0.000 0.277 132 S C -1.750 172.585 174.600 -0.441 0.000 1.138 132 S CA -0.937 57.099 58.200 -0.273 0.000 0.844 132 S CB 0.822 63.974 63.200 -0.080 0.000 1.127 132 S HN 0.426 nan 8.310 nan 0.000 0.474 133 W N 0.106 121.444 121.300 0.063 0.000 2.799 133 W HA 0.639 5.299 4.660 -0.000 0.000 0.349 133 W C -0.526 176.006 176.519 0.022 0.000 1.100 133 W CA -0.631 56.757 57.345 0.071 0.000 1.174 133 W CB 1.912 31.420 29.460 0.079 0.000 1.427 133 W HN 0.589 nan 8.180 nan 0.000 0.547 134 T N 2.244 116.970 114.554 0.287 0.000 2.772 134 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 134 T C -0.314 174.435 174.700 0.082 0.000 0.994 134 T CA -0.452 61.734 62.100 0.143 0.000 0.951 134 T CB 0.717 69.654 68.868 0.116 0.000 0.933 134 T HN 0.489 nan 8.240 nan 0.000 0.447 135 A N 2.398 125.212 122.820 -0.009 0.000 2.260 135 A HA 0.729 5.049 4.320 -0.000 0.000 0.308 135 A C 1.289 178.808 177.584 -0.107 0.000 1.254 135 A CA -0.510 51.448 52.037 -0.131 0.000 0.874 135 A CB 0.363 19.253 19.000 -0.183 0.000 1.153 135 A HN 0.963 nan 8.150 nan 0.000 0.527 136 A N 2.747 125.490 122.820 -0.127 0.000 1.855 136 A HA 0.231 4.551 4.320 -0.000 0.000 0.213 136 A C 0.799 178.340 177.584 -0.072 0.000 1.195 136 A CA 1.717 53.723 52.037 -0.052 0.000 0.610 136 A CB -0.375 18.632 19.000 0.012 0.000 0.837 136 A HN 0.885 nan 8.150 nan 0.000 0.444 137 D N -3.852 116.462 120.400 -0.142 0.000 2.553 137 D HA 0.385 5.025 4.640 -0.000 0.000 0.249 137 D C 0.739 176.901 176.300 -0.230 0.000 1.062 137 D CA 0.157 54.075 54.000 -0.138 0.000 1.085 137 D CB 0.338 41.089 40.800 -0.082 0.000 1.350 137 D HN 0.033 nan 8.370 nan 0.000 0.575 138 T N -3.435 110.989 114.554 -0.217 0.000 3.007 138 T HA -0.019 4.331 4.350 -0.000 0.000 0.270 138 T C 1.758 176.251 174.700 -0.345 0.000 1.107 138 T CA 0.807 62.762 62.100 -0.242 0.000 1.118 138 T CB -0.536 68.221 68.868 -0.184 0.000 0.889 138 T HN 0.496 nan 8.240 nan 0.000 0.506 139 A N 1.662 124.220 122.820 -0.437 0.000 1.897 139 A HA 0.510 4.830 4.320 -0.000 0.000 0.215 139 A C 2.784 179.972 177.584 -0.660 0.000 1.181 139 A CA 1.276 52.978 52.037 -0.558 0.000 0.620 139 A CB -1.257 17.335 19.000 -0.679 0.000 0.821 139 A HN 0.681 nan 8.150 nan 0.000 0.443 140 A N -0.530 121.832 122.820 -0.762 0.000 2.019 140 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 140 A C 2.050 179.208 177.584 -0.711 0.000 1.164 140 A CA 1.562 52.939 52.037 -1.101 0.000 0.644 140 A CB -0.528 17.772 19.000 -1.166 0.000 0.805 140 A HN 0.655 nan 8.150 nan 0.000 0.449 141 Q N -0.522 118.971 119.800 -0.511 0.000 2.170 141 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 141 Q C 1.876 177.642 176.000 -0.390 0.000 0.976 141 Q CA 1.230 56.805 55.803 -0.379 0.000 0.858 141 Q CB -0.335 28.241 28.738 -0.269 0.000 0.907 141 Q HN 0.611 nan 8.270 nan 0.000 0.433 142 I N 0.428 120.721 120.570 -0.462 0.000 2.118 142 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 142 I C 2.054 177.902 176.117 -0.449 0.000 1.070 142 I CA 1.752 62.793 61.300 -0.432 0.000 1.327 142 I CB -1.550 36.065 38.000 -0.641 0.000 1.034 142 I HN 0.172 nan 8.210 nan 0.000 0.405 143 T N 0.059 114.247 114.554 -0.611 0.000 3.067 143 T HA -0.094 4.256 4.350 -0.000 0.000 0.261 143 T C 1.792 175.822 174.700 -1.117 0.000 1.110 143 T CA 0.547 62.195 62.100 -0.754 0.000 1.113 143 T CB 0.078 68.543 68.868 -0.671 0.000 0.917 143 T HN 0.380 nan 8.240 nan 0.000 0.499 144 Q N 1.266 120.582 119.800 -0.806 0.000 1.990 144 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 144 Q C 2.392 178.158 176.000 -0.391 0.000 0.980 144 Q CA 1.187 56.600 55.803 -0.650 0.000 0.832 144 Q CB 0.012 28.529 28.738 -0.369 0.000 0.897 144 Q HN 0.357 nan 8.270 nan 0.000 0.427 145 R N 0.192 120.528 120.500 -0.273 0.000 2.159 145 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 145 R C 2.345 178.586 176.300 -0.098 0.000 1.131 145 R CA 1.214 57.232 56.100 -0.137 0.000 0.982 145 R CB -0.028 30.201 30.300 -0.117 0.000 0.868 145 R HN 0.223 nan 8.270 nan 0.000 0.453 146 K N -0.396 119.906 120.400 -0.164 0.000 2.002 146 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 146 K C 1.788 178.469 176.600 0.134 0.000 1.048 146 K CA 1.381 57.647 56.287 -0.036 0.000 0.930 146 K CB -0.066 32.396 32.500 -0.063 0.000 0.714 146 K HN 0.245 nan 8.250 nan 0.000 0.438 147 W N 1.589 122.765 121.300 -0.206 0.000 2.476 147 W HA 0.034 4.694 4.660 -0.000 0.000 0.281 147 W C 1.783 178.289 176.519 -0.023 0.000 1.230 147 W CA 0.024 57.249 57.345 -0.199 0.000 1.287 147 W CB -0.871 28.267 29.460 -0.536 0.000 1.108 147 W HN 0.216 nan 8.180 nan 0.000 0.567 148 E N 0.548 120.864 120.200 0.193 0.000 2.033 148 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 148 E C 2.312 179.004 176.600 0.154 0.000 1.011 148 E CA 2.072 58.598 56.400 0.210 0.000 0.815 148 E CB -0.505 29.270 29.700 0.125 0.000 0.755 148 E HN 0.122 nan 8.360 nan 0.000 0.451 149 A N 0.816 123.697 122.820 0.101 0.000 2.014 149 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 149 A C 2.156 179.786 177.584 0.077 0.000 1.163 149 A CA 1.310 53.391 52.037 0.073 0.000 0.652 149 A CB -0.214 18.814 19.000 0.046 0.000 0.808 149 A HN 0.272 nan 8.150 nan 0.000 0.449 150 A N -0.997 121.882 122.820 0.099 0.000 2.238 150 A HA 0.295 4.615 4.320 -0.000 0.000 0.208 150 A C 1.018 178.650 177.584 0.080 0.000 1.177 150 A CA 0.255 52.338 52.037 0.076 0.000 0.804 150 A CB -0.404 18.639 19.000 0.072 0.000 0.823 150 A HN 0.485 nan 8.150 nan 0.000 0.482 151 R N -1.548 119.023 120.500 0.118 0.000 3.322 151 R HA -0.160 4.180 4.340 -0.000 0.000 0.253 151 R C 0.531 176.910 176.300 0.130 0.000 0.987 151 R CA 0.438 56.614 56.100 0.126 0.000 0.666 151 R CB -2.360 27.987 30.300 0.079 0.000 1.072 151 R HN 0.328 nan 8.270 nan 0.000 0.447 152 V N -0.741 119.286 119.914 0.188 0.000 2.667 152 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 152 V C 2.671 178.935 176.094 0.283 0.000 1.065 152 V CA 1.893 64.285 62.300 0.154 0.000 1.083 152 V CB -0.389 31.436 31.823 0.003 0.000 0.692 152 V HN 0.695 nan 8.190 nan 0.000 0.468 153 A N 0.872 123.920 122.820 0.380 0.000 1.870 153 A HA -0.365 3.955 4.320 -0.000 0.000 0.219 153 A C 2.170 179.803 177.584 0.082 0.000 1.224 153 A CA 2.627 54.770 52.037 0.176 0.000 0.650 153 A CB -0.718 18.334 19.000 0.087 0.000 0.836 153 A HN 0.612 nan 8.150 nan 0.000 0.454 154 E N -1.256 118.990 120.200 0.077 0.000 2.110 154 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 154 E C 1.613 178.251 176.600 0.063 0.000 0.988 154 E CA 1.222 57.653 56.400 0.052 0.000 0.804 154 E CB -0.050 29.677 29.700 0.046 0.000 0.745 154 E HN 0.612 nan 8.360 nan 0.000 0.458 155 Q N 0.953 120.793 119.800 0.068 0.000 2.412 155 Q HA -0.001 4.339 4.340 -0.000 0.000 0.298 155 Q C -0.299 175.745 176.000 0.073 0.000 0.938 155 Q CA 0.348 56.188 55.803 0.061 0.000 0.968 155 Q CB -0.009 28.742 28.738 0.022 0.000 1.187 155 Q HN 0.131 nan 8.270 nan 0.000 0.421 156 D N -0.722 119.746 120.400 0.114 0.000 2.995 156 D HA 0.046 4.686 4.640 -0.000 0.000 0.289 156 D C 1.248 177.654 176.300 0.176 0.000 1.116 156 D CA -0.008 54.098 54.000 0.176 0.000 0.994 156 D CB 0.114 41.018 40.800 0.174 0.000 1.209 156 D HN 0.314 nan 8.370 nan 0.000 0.458 157 R N 1.221 121.775 120.500 0.090 0.000 2.165 157 R HA -0.243 4.097 4.340 -0.000 0.000 0.254 157 R C 2.056 178.392 176.300 0.060 0.000 1.153 157 R CA 1.959 58.089 56.100 0.051 0.000 0.971 157 R CB -0.191 30.116 30.300 0.013 0.000 0.878 157 R HN 0.104 nan 8.270 nan 0.000 0.449 158 A N -0.195 122.672 122.820 0.079 0.000 1.908 158 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 158 A C 1.992 179.640 177.584 0.108 0.000 1.181 158 A CA 1.552 53.635 52.037 0.077 0.000 0.627 158 A CB -0.851 18.195 19.000 0.076 0.000 0.818 158 A HN 0.670 nan 8.150 nan 0.000 0.445 159 Y N 0.478 120.803 120.300 0.042 0.000 2.184 159 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 159 Y C 1.883 177.833 175.900 0.083 0.000 1.129 159 Y CA 1.698 59.836 58.100 0.063 0.000 1.144 159 Y CB -0.412 38.093 38.460 0.074 0.000 0.995 159 Y HN 0.175 nan 8.280 nan 0.000 0.513 160 L N 0.217 121.354 121.223 -0.144 0.000 2.083 160 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 160 L C 2.172 178.942 176.870 -0.167 0.000 1.083 160 L CA 1.771 56.472 54.840 -0.232 0.000 0.752 160 L CB -0.520 41.552 42.059 0.022 0.000 0.899 160 L HN 0.311 nan 8.230 nan 0.000 0.433 161 E N -0.438 119.711 120.200 -0.085 0.000 2.371 161 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 161 E C 1.658 178.217 176.600 -0.068 0.000 1.012 161 E CA 0.505 56.869 56.400 -0.059 0.000 0.860 161 E CB 0.203 29.888 29.700 -0.026 0.000 0.811 161 E HN 0.536 nan 8.360 nan 0.000 0.502 162 G N 1.024 109.773 108.800 -0.085 0.000 2.754 162 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.210 162 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.210 162 G C 1.007 175.852 174.900 -0.092 0.000 2.092 162 G CA -0.307 44.759 45.100 -0.056 0.000 0.766 162 G HN 0.112 nan 8.290 nan 0.000 0.745 163 L N 0.738 121.933 121.223 -0.046 0.000 2.189 163 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 163 L C 2.613 179.430 176.870 -0.089 0.000 1.097 163 L CA 1.649 56.497 54.840 0.015 0.000 0.764 163 L CB -0.890 41.316 42.059 0.245 0.000 0.900 163 L HN 0.379 nan 8.230 nan 0.000 0.436 164 c N -1.299 117.040 118.600 -0.435 0.000 2.442 164 c HA -0.141 4.429 4.570 -0.000 0.000 0.279 164 c C 2.903 176.922 174.090 -0.119 0.000 1.237 164 c CA 1.474 57.591 56.329 -0.353 0.000 1.722 164 c CB -0.957 41.200 42.510 -0.587 0.000 2.056 164 c HN 0.598 nan 8.230 nan 0.000 0.469 165 V N -0.397 119.438 119.914 -0.132 0.000 2.548 165 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 165 V C 2.126 178.170 176.094 -0.084 0.000 1.055 165 V CA 2.325 64.578 62.300 -0.079 0.000 1.065 165 V CB -1.093 30.690 31.823 -0.066 0.000 0.681 165 V HN 0.636 nan 8.190 nan 0.000 0.462 166 E N 1.932 122.079 120.200 -0.088 0.000 2.038 166 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 166 E C 2.508 179.020 176.600 -0.145 0.000 1.000 166 E CA 2.121 58.466 56.400 -0.092 0.000 0.803 166 E CB -0.310 29.353 29.700 -0.062 0.000 0.750 166 E HN 0.875 nan 8.360 nan 0.000 0.448 167 S N 1.017 116.626 115.700 -0.151 0.000 2.383 167 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 167 S C 2.070 176.348 174.600 -0.536 0.000 1.026 167 S CA 0.759 58.747 58.200 -0.353 0.000 0.981 167 S CB -0.343 62.753 63.200 -0.173 0.000 0.818 167 S HN 0.140 nan 8.310 nan 0.000 0.472 168 L N 2.144 123.267 121.223 -0.166 0.000 1.994 168 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 168 L C 2.665 179.443 176.870 -0.154 0.000 1.071 168 L CA 1.707 56.529 54.840 -0.031 0.000 0.745 168 L CB -0.920 41.145 42.059 0.010 0.000 0.892 168 L HN 0.207 nan 8.230 nan 0.000 0.431 169 R N -0.875 119.528 120.500 -0.161 0.000 2.117 169 R HA -0.216 4.124 4.340 -0.000 0.000 0.243 169 R C 2.478 178.652 176.300 -0.209 0.000 1.143 169 R CA 1.782 57.780 56.100 -0.170 0.000 0.968 169 R CB -0.429 29.795 30.300 -0.127 0.000 0.863 169 R HN 0.412 nan 8.270 nan 0.000 0.444 170 R N -0.096 120.245 120.500 -0.264 0.000 2.066 170 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 170 R C 1.938 178.072 176.300 -0.277 0.000 1.131 170 R CA 1.577 57.508 56.100 -0.281 0.000 0.955 170 R CB -0.211 29.881 30.300 -0.347 0.000 0.851 170 R HN 0.191 nan 8.270 nan 0.000 0.432 171 Y N 1.032 121.181 120.300 -0.251 0.000 2.165 171 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 171 Y C 2.221 177.714 175.900 -0.678 0.000 1.155 171 Y CA 1.147 58.976 58.100 -0.452 0.000 1.164 171 Y CB -0.673 37.465 38.460 -0.536 0.000 0.978 171 Y HN 0.047 nan 8.280 nan 0.000 0.513 172 L N -0.410 120.581 121.223 -0.386 0.000 1.970 172 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 172 L C 2.550 179.200 176.870 -0.367 0.000 1.071 172 L CA 1.966 56.532 54.840 -0.457 0.000 0.751 172 L CB -0.688 41.118 42.059 -0.421 0.000 0.889 172 L HN 0.126 nan 8.230 nan 0.000 0.432 173 E N 0.737 120.782 120.200 -0.259 0.000 2.070 173 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 173 E C 1.888 178.388 176.600 -0.166 0.000 1.004 173 E CA 1.915 58.206 56.400 -0.182 0.000 0.805 173 E CB -0.142 29.476 29.700 -0.136 0.000 0.744 173 E HN 0.288 nan 8.360 nan 0.000 0.451 174 N N -0.784 117.816 118.700 -0.167 0.000 2.149 174 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 174 N C 1.008 176.469 175.510 -0.081 0.000 1.019 174 N CA 1.558 54.559 53.050 -0.081 0.000 0.857 174 N CB -0.239 38.250 38.487 0.003 0.000 0.997 174 N HN 0.277 nan 8.380 nan 0.000 0.426 175 G N 0.040 108.648 108.800 -0.319 0.000 4.044 175 G HA2 0.059 4.019 3.960 -0.000 0.000 0.297 175 G HA3 0.059 4.019 3.960 -0.000 0.000 0.297 175 G C 1.010 175.706 174.900 -0.339 0.000 1.101 175 G CA -0.297 44.583 45.100 -0.368 0.000 0.884 175 G HN 0.315 nan 8.290 nan 0.000 0.538 176 K N 0.449 120.710 120.400 -0.231 0.000 2.044 176 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 176 K C 1.388 177.929 176.600 -0.099 0.000 1.049 176 K CA 1.430 57.611 56.287 -0.177 0.000 0.927 176 K CB -0.164 32.261 32.500 -0.124 0.000 0.713 176 K HN 0.299 nan 8.250 nan 0.000 0.443 177 E N 0.539 120.706 120.200 -0.055 0.000 2.472 177 E HA -0.099 4.251 4.350 -0.000 0.000 0.200 177 E C 1.733 178.331 176.600 -0.003 0.000 1.046 177 E CA 1.438 57.831 56.400 -0.013 0.000 0.871 177 E CB 0.117 29.820 29.700 0.005 0.000 0.806 177 E HN 0.696 nan 8.360 nan 0.000 0.533 178 T N -2.271 112.271 114.554 -0.019 0.000 3.018 178 T HA 0.113 4.463 4.350 -0.000 0.000 0.246 178 T C 1.826 176.467 174.700 -0.098 0.000 1.026 178 T CA -0.164 61.913 62.100 -0.038 0.000 1.081 178 T CB -0.020 68.867 68.868 0.032 0.000 0.970 178 T HN 0.022 nan 8.240 nan 0.000 0.475 179 L N 0.225 121.396 121.223 -0.085 0.000 2.202 179 L HA 0.297 4.636 4.340 -0.000 0.000 0.205 179 L C 2.181 179.131 176.870 0.134 0.000 1.083 179 L CA 0.786 55.617 54.840 -0.014 0.000 0.790 179 L CB -0.211 41.725 42.059 -0.205 0.000 0.942 179 L HN 0.277 nan 8.230 nan 0.000 0.452 180 Q N 0.045 119.873 119.800 0.046 0.000 2.175 180 Q HA 0.180 4.520 4.340 -0.000 0.000 0.225 180 Q C 0.054 176.109 176.000 0.092 0.000 0.837 180 Q CA -0.069 55.800 55.803 0.109 0.000 1.032 180 Q CB 0.793 29.541 28.738 0.017 0.000 1.137 180 Q HN 0.150 nan 8.270 nan 0.000 0.483 181 R N 1.138 121.698 120.500 0.100 0.000 2.547 181 R HA 0.425 4.765 4.340 -0.000 0.000 0.280 181 R C -1.002 175.385 176.300 0.144 0.000 1.630 181 R CA -0.204 55.950 56.100 0.089 0.000 1.470 181 R CB 0.669 31.001 30.300 0.054 0.000 1.178 181 R HN 0.153 nan 8.270 nan 0.000 0.591 182 A N 2.619 125.537 122.820 0.163 0.000 2.498 182 A HA 0.129 4.449 4.320 -0.000 0.000 0.239 182 A C -0.643 177.082 177.584 0.235 0.000 1.068 182 A CA 0.211 52.384 52.037 0.226 0.000 0.766 182 A CB 0.225 19.281 19.000 0.093 0.000 1.003 182 A HN 0.687 nan 8.150 nan 0.000 0.497 183 D N 2.846 123.457 120.400 0.351 0.000 2.217 183 D HA 0.508 5.148 4.640 -0.000 0.000 0.243 183 D C -2.483 174.056 176.300 0.398 0.000 1.054 183 D CA -0.858 53.330 54.000 0.314 0.000 0.838 183 D CB 1.434 42.408 40.800 0.290 0.000 1.162 183 D HN 0.333 nan 8.370 nan 0.000 0.472 184 P HA 0.213 nan 4.420 nan 0.000 0.275 184 P C -2.663 174.751 177.300 0.189 0.000 1.228 184 P CA -1.590 61.667 63.100 0.261 0.000 0.786 184 P CB 0.220 32.016 31.700 0.161 0.000 0.927 185 P HA 0.204 nan 4.420 nan 0.000 0.280 185 P C -0.566 176.774 177.300 0.068 0.000 1.244 185 P CA -0.203 62.917 63.100 0.033 0.000 0.784 185 P CB 0.657 32.124 31.700 -0.388 0.000 0.913 186 K N 1.988 122.472 120.400 0.139 0.000 2.292 186 K HA 0.267 4.587 4.320 -0.000 0.000 0.290 186 K C 0.566 177.262 176.600 0.161 0.000 1.083 186 K CA -0.213 56.154 56.287 0.133 0.000 0.918 186 K CB -0.002 32.583 32.500 0.141 0.000 1.089 186 K HN 0.476 nan 8.250 nan 0.000 0.473 187 T N 0.831 115.454 114.554 0.115 0.000 2.829 187 T HA 0.372 4.722 4.350 -0.000 0.000 0.282 187 T C -0.262 174.539 174.700 0.169 0.000 0.990 187 T CA -0.874 61.281 62.100 0.091 0.000 1.028 187 T CB 1.045 69.916 68.868 0.005 0.000 0.951 187 T HN 0.706 nan 8.240 nan 0.000 0.460 188 H N -0.480 118.654 119.070 0.107 0.000 2.990 188 H HA 0.670 5.226 4.556 -0.000 0.000 0.343 188 H C -2.021 173.405 175.328 0.163 0.000 1.270 188 H CA -1.187 54.922 56.048 0.101 0.000 1.118 188 H CB 1.338 31.134 29.762 0.057 0.000 1.861 188 H HN 0.527 nan 8.280 nan 0.000 0.544 189 V N 2.010 122.085 119.914 0.269 0.000 2.483 189 V HA 0.336 4.456 4.120 -0.000 0.000 0.297 189 V C 0.202 176.544 176.094 0.413 0.000 1.027 189 V CA -0.505 61.941 62.300 0.245 0.000 0.855 189 V CB 1.348 33.294 31.823 0.205 0.000 0.995 189 V HN 1.015 nan 8.190 nan 0.000 0.424 190 T N 0.582 115.312 114.554 0.293 0.000 2.925 190 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 190 T C -0.522 173.988 174.700 -0.316 0.000 1.021 190 T CA -0.631 61.528 62.100 0.099 0.000 1.042 190 T CB 1.826 70.782 68.868 0.147 0.000 1.037 190 T HN 0.653 nan 8.240 nan 0.000 0.481 191 H N 0.899 119.464 119.070 -0.842 0.000 2.459 191 H HA 0.377 4.933 4.556 -0.000 0.000 0.332 191 H C -1.148 173.678 175.328 -0.837 0.000 1.094 191 H CA -0.372 55.089 56.048 -0.979 0.000 1.224 191 H CB 0.760 29.636 29.762 -1.477 0.000 1.449 191 H HN 0.837 nan 8.280 nan 0.000 0.484 192 H N 5.416 124.237 119.070 -0.415 0.000 3.096 192 H HA 0.146 4.702 4.556 -0.000 0.000 0.335 192 H C -1.834 173.361 175.328 -0.221 0.000 0.990 192 H CA -1.629 54.292 56.048 -0.212 0.000 1.393 192 H CB 2.150 31.807 29.762 -0.175 0.000 1.742 192 H HN 0.464 nan 8.280 nan 0.000 0.501 193 P HA -0.148 nan 4.420 nan 0.000 0.211 193 P C 0.815 178.079 177.300 -0.060 0.000 1.179 193 P CA 1.219 64.319 63.100 -0.000 0.000 0.910 193 P CB 1.096 32.819 31.700 0.038 0.000 0.785 194 I N -3.423 117.114 120.570 -0.054 0.000 3.669 194 I HA 0.097 4.267 4.170 -0.000 0.000 0.255 194 I C 1.634 177.728 176.117 -0.040 0.000 1.144 194 I CA 0.402 61.681 61.300 -0.036 0.000 1.447 194 I CB -0.111 37.862 38.000 -0.044 0.000 1.622 194 I HN -0.263 nan 8.210 nan 0.000 0.435 195 S N 1.417 117.088 115.700 -0.048 0.000 2.446 195 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 195 S C 1.397 175.872 174.600 -0.210 0.000 1.016 195 S CA 1.242 59.400 58.200 -0.069 0.000 0.943 195 S CB -0.258 62.954 63.200 0.020 0.000 0.786 195 S HN 0.710 nan 8.310 nan 0.000 0.508 196 D N 1.741 121.967 120.400 -0.290 0.000 2.249 196 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 196 D C 0.781 177.036 176.300 -0.075 0.000 0.962 196 D CA 0.497 54.410 54.000 -0.146 0.000 0.860 196 D CB -0.978 39.759 40.800 -0.105 0.000 0.955 196 D HN 0.695 nan 8.370 nan 0.000 0.505 197 H N 0.313 119.386 119.070 0.005 0.000 3.680 197 H HA 0.416 4.972 4.556 -0.000 0.000 0.204 197 H C -0.492 174.832 175.328 -0.007 0.000 1.738 197 H CA 0.028 56.079 56.048 0.004 0.000 1.409 197 H CB -0.639 29.127 29.762 0.006 0.000 1.730 197 H HN 0.035 nan 8.280 nan 0.000 0.684 198 E N 0.927 121.198 120.200 0.119 0.000 3.566 198 E HA 0.022 4.372 4.350 -0.000 0.000 0.329 198 E C -1.222 175.365 176.600 -0.022 0.000 1.136 198 E CA -0.248 56.179 56.400 0.046 0.000 0.896 198 E CB 1.615 31.358 29.700 0.071 0.000 1.144 198 E HN 0.356 nan 8.360 nan 0.000 0.514 199 V N -0.668 119.193 119.914 -0.089 0.000 3.155 199 V HA 0.907 5.027 4.120 -0.000 0.000 0.313 199 V C -0.409 175.561 176.094 -0.206 0.000 1.162 199 V CA -0.451 61.743 62.300 -0.176 0.000 1.048 199 V CB 2.314 33.962 31.823 -0.291 0.000 1.092 199 V HN 0.565 nan 8.190 nan 0.000 0.447 200 T N 3.117 117.523 114.554 -0.247 0.000 2.864 200 T HA 0.625 4.974 4.350 -0.000 0.000 0.299 200 T C -0.296 174.260 174.700 -0.239 0.000 1.011 200 T CA -0.226 61.761 62.100 -0.187 0.000 0.975 200 T CB 0.823 69.627 68.868 -0.107 0.000 0.962 200 T HN 0.670 nan 8.240 nan 0.000 0.448 201 L N 2.597 123.719 121.223 -0.167 0.000 2.468 201 L HA 0.665 5.005 4.340 -0.000 0.000 0.254 201 L C 0.644 177.567 176.870 0.088 0.000 1.171 201 L CA -0.826 53.986 54.840 -0.046 0.000 0.809 201 L CB 0.683 42.866 42.059 0.207 0.000 1.155 201 L HN 0.450 nan 8.230 nan 0.000 0.473 202 R N 0.408 120.959 120.500 0.085 0.000 2.549 202 R HA 0.267 4.607 4.340 -0.000 0.000 0.291 202 R C -1.715 174.525 176.300 -0.100 0.000 1.164 202 R CA -0.490 55.594 56.100 -0.028 0.000 0.973 202 R CB 1.327 31.564 30.300 -0.105 0.000 1.210 202 R HN 0.681 nan 8.270 nan 0.000 0.422 203 c N 6.250 124.662 118.600 -0.314 0.000 2.349 203 c HA 0.441 5.011 4.570 -0.000 0.000 0.348 203 c C -0.546 173.394 174.090 -0.250 0.000 1.223 203 c CA -0.446 55.624 56.329 -0.431 0.000 1.746 203 c CB -0.835 41.123 42.510 -0.921 0.000 2.360 203 c HN 0.813 nan 8.230 nan 0.000 0.533 204 W N 4.592 125.706 121.300 -0.310 0.000 2.351 204 W HA 0.559 5.219 4.660 -0.000 0.000 0.311 204 W C 0.166 176.576 176.519 -0.181 0.000 1.168 204 W CA -0.235 56.959 57.345 -0.253 0.000 1.200 204 W CB 1.082 30.158 29.460 -0.640 0.000 1.221 204 W HN 0.855 nan 8.180 nan 0.000 0.519 205 A N 5.107 128.020 122.820 0.155 0.000 2.318 205 A HA 0.908 5.228 4.320 -0.000 0.000 0.317 205 A C -1.385 176.415 177.584 0.361 0.000 1.159 205 A CA -0.577 51.519 52.037 0.098 0.000 0.799 205 A CB 0.693 19.603 19.000 -0.150 0.000 1.194 205 A HN 0.702 nan 8.150 nan 0.000 0.479 206 L N 1.110 122.566 121.223 0.388 0.000 2.434 206 L HA 0.668 5.008 4.340 -0.000 0.000 0.260 206 L C 0.876 178.005 176.870 0.432 0.000 0.983 206 L CA -0.163 54.945 54.840 0.447 0.000 0.820 206 L CB 2.308 44.585 42.059 0.364 0.000 1.361 206 L HN 1.319 nan 8.230 nan 0.000 0.410 207 G N 2.053 111.041 108.800 0.314 0.000 2.314 207 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 207 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 207 G C -0.596 174.479 174.900 0.292 0.000 1.059 207 G CA 0.789 46.018 45.100 0.216 0.000 0.982 207 G HN 0.603 nan 8.290 nan 0.000 0.505 208 F N -1.909 118.136 119.950 0.158 0.000 2.640 208 F HA 0.904 5.431 4.527 -0.000 0.000 0.324 208 F C -0.572 175.434 175.800 0.343 0.000 1.077 208 F CA -2.582 55.511 58.000 0.156 0.000 0.965 208 F CB 1.598 40.526 39.000 -0.121 0.000 1.351 208 F HN 0.258 nan 8.300 nan 0.000 0.487 209 Y N 1.907 122.424 120.300 0.361 0.000 2.521 209 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 209 Y C -2.950 173.201 175.900 0.419 0.000 1.121 209 Y CA -2.080 56.195 58.100 0.293 0.000 1.037 209 Y CB 2.441 41.048 38.460 0.245 0.000 1.330 209 Y HN 0.531 nan 8.280 nan 0.000 0.452 210 P HA 0.220 nan 4.420 nan 0.000 0.297 210 P C -0.116 176.906 177.300 -0.462 0.000 1.303 210 P CA 0.451 62.989 63.100 -0.936 0.000 0.753 210 P CB 0.769 31.998 31.700 -0.785 0.000 1.281 211 A N -1.291 121.027 122.820 -0.837 0.000 2.066 211 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 211 A C 1.113 178.588 177.584 -0.182 0.000 1.157 211 A CA 0.896 52.436 52.037 -0.830 0.000 0.670 211 A CB -1.121 17.172 19.000 -1.178 0.000 0.804 211 A HN 0.581 nan 8.150 nan 0.000 0.453 212 E N 0.187 120.314 120.200 -0.122 0.000 2.480 212 E HA 0.381 4.731 4.350 -0.000 0.000 0.258 212 E C -0.485 176.205 176.600 0.151 0.000 0.984 212 E CA 0.467 56.861 56.400 -0.009 0.000 0.930 212 E CB -0.070 29.593 29.700 -0.060 0.000 0.936 212 E HN 0.434 nan 8.360 nan 0.000 0.466 213 I N 2.829 123.447 120.570 0.080 0.000 2.897 213 I HA 0.318 4.488 4.170 -0.000 0.000 0.299 213 I C -1.559 174.549 176.117 -0.015 0.000 1.527 213 I CA -0.303 61.015 61.300 0.031 0.000 0.979 213 I CB 2.110 40.029 38.000 -0.135 0.000 1.360 213 I HN 0.502 nan 8.210 nan 0.000 0.495 214 T N 6.544 121.080 114.554 -0.031 0.000 2.949 214 T HA 0.548 4.898 4.350 -0.000 0.000 0.300 214 T C -0.977 173.713 174.700 -0.017 0.000 0.988 214 T CA -0.358 61.734 62.100 -0.014 0.000 0.993 214 T CB 1.239 70.115 68.868 0.013 0.000 0.984 214 T HN 0.309 nan 8.240 nan 0.000 0.442 215 L N 4.269 125.481 121.223 -0.018 0.000 2.342 215 L HA 0.744 5.084 4.340 -0.000 0.000 0.276 215 L C -0.307 176.609 176.870 0.078 0.000 0.997 215 L CA -0.554 54.279 54.840 -0.011 0.000 0.838 215 L CB 1.449 43.457 42.059 -0.086 0.000 1.224 215 L HN 0.879 nan 8.230 nan 0.000 0.416 216 T N -0.846 113.816 114.554 0.181 0.000 3.486 216 T HA 0.471 4.821 4.350 -0.000 0.000 0.375 216 T C -1.607 173.306 174.700 0.355 0.000 1.459 216 T CA -0.858 61.411 62.100 0.282 0.000 1.151 216 T CB 1.103 70.057 68.868 0.144 0.000 1.336 216 T HN 0.672 nan 8.240 nan 0.000 0.477 217 W N 2.055 123.386 121.300 0.053 0.000 3.275 217 W HA 0.591 5.251 4.660 -0.000 0.000 0.306 217 W C -1.703 174.879 176.519 0.105 0.000 1.259 217 W CA -1.013 56.387 57.345 0.093 0.000 1.194 217 W CB 0.800 30.352 29.460 0.153 0.000 1.375 217 W HN 0.852 nan 8.180 nan 0.000 0.564 218 Q N 1.267 121.099 119.800 0.053 0.000 2.364 218 Q HA 0.521 4.860 4.340 -0.000 0.000 0.204 218 Q C 0.969 176.865 176.000 -0.173 0.000 1.002 218 Q CA -0.614 55.153 55.803 -0.060 0.000 1.012 218 Q CB 2.523 31.255 28.738 -0.010 0.000 1.188 218 Q HN 0.647 nan 8.270 nan 0.000 0.522 219 R N -0.884 119.469 120.500 -0.245 0.000 3.007 219 R HA 0.207 4.547 4.340 -0.000 0.000 0.162 219 R C 0.667 176.818 176.300 -0.250 0.000 1.083 219 R CA 0.043 55.869 56.100 -0.456 0.000 1.093 219 R CB -0.202 29.584 30.300 -0.856 0.000 1.305 219 R HN 0.322 nan 8.270 nan 0.000 0.511 220 D N 0.449 120.736 120.400 -0.189 0.000 2.201 220 D HA 0.224 4.864 4.640 -0.000 0.000 0.209 220 D C 0.818 177.077 176.300 -0.069 0.000 0.961 220 D CA 1.584 55.517 54.000 -0.112 0.000 0.861 220 D CB 0.531 41.271 40.800 -0.099 0.000 0.997 220 D HN 0.429 nan 8.370 nan 0.000 0.486 221 G N -0.912 107.843 108.800 -0.075 0.000 2.772 221 G HA2 0.334 4.294 3.960 -0.000 0.000 0.284 221 G HA3 0.334 4.294 3.960 -0.000 0.000 0.284 221 G C -0.037 174.816 174.900 -0.078 0.000 1.217 221 G CA -0.316 44.726 45.100 -0.096 0.000 0.831 221 G HN -0.053 nan 8.290 nan 0.000 0.523 222 E N -1.315 118.839 120.200 -0.076 0.000 2.192 222 E HA 0.171 4.521 4.350 -0.000 0.000 0.196 222 E C 1.144 177.698 176.600 -0.077 0.000 0.922 222 E CA 0.557 56.915 56.400 -0.070 0.000 0.924 222 E CB 0.533 30.204 29.700 -0.048 0.000 0.911 222 E HN 0.377 nan 8.360 nan 0.000 0.478 223 D N -0.325 120.038 120.400 -0.060 0.000 3.032 223 D HA -0.072 4.568 4.640 -0.000 0.000 0.280 223 D C 1.890 178.169 176.300 -0.035 0.000 1.381 223 D CA 0.765 54.730 54.000 -0.059 0.000 1.068 223 D CB 0.039 40.790 40.800 -0.081 0.000 1.148 223 D HN 0.047 nan 8.370 nan 0.000 0.401 224 Q N -0.658 119.127 119.800 -0.025 0.000 2.172 224 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 224 Q C 0.571 176.562 176.000 -0.015 0.000 0.964 224 Q CA 1.371 57.156 55.803 -0.030 0.000 0.855 224 Q CB -0.131 28.584 28.738 -0.039 0.000 0.918 224 Q HN 0.112 nan 8.270 nan 0.000 0.444 225 T N -0.257 114.294 114.554 -0.006 0.000 3.215 225 T HA 0.260 4.610 4.350 -0.000 0.000 0.271 225 T C 0.405 175.111 174.700 0.011 0.000 1.012 225 T CA -0.218 61.884 62.100 0.003 0.000 0.899 225 T CB 0.519 69.385 68.868 -0.003 0.000 1.089 225 T HN 0.315 nan 8.240 nan 0.000 0.552 226 Q N -0.800 119.006 119.800 0.011 0.000 1.457 226 Q HA -0.014 4.326 4.340 -0.000 0.000 0.152 226 Q C 0.401 176.406 176.000 0.009 0.000 0.657 226 Q CA 0.059 55.866 55.803 0.007 0.000 0.669 226 Q CB 0.389 29.128 28.738 0.001 0.000 1.155 226 Q HN 0.166 nan 8.270 nan 0.000 0.353 227 D N 0.409 120.814 120.400 0.009 0.000 2.087 227 D HA -0.133 4.507 4.640 -0.000 0.000 0.192 227 D C 1.588 177.902 176.300 0.024 0.000 0.993 227 D CA 2.195 56.200 54.000 0.009 0.000 0.828 227 D CB 0.041 40.837 40.800 -0.005 0.000 0.968 227 D HN 0.091 nan 8.370 nan 0.000 0.448 228 T N -0.868 113.712 114.554 0.045 0.000 3.031 228 T HA 0.037 4.387 4.350 -0.000 0.000 0.236 228 T C 0.491 175.262 174.700 0.118 0.000 1.005 228 T CA 0.082 62.224 62.100 0.069 0.000 1.230 228 T CB 0.331 69.242 68.868 0.072 0.000 0.913 228 T HN -0.009 nan 8.240 nan 0.000 0.419 229 E N 1.140 121.444 120.200 0.172 0.000 2.155 229 E HA 0.405 4.755 4.350 -0.000 0.000 0.264 229 E C -1.410 175.265 176.600 0.126 0.000 0.886 229 E CA -0.378 56.108 56.400 0.143 0.000 0.752 229 E CB 1.171 30.980 29.700 0.181 0.000 1.133 229 E HN 0.126 nan 8.360 nan 0.000 0.414 230 L N 4.152 125.378 121.223 0.004 0.000 2.456 230 L HA 0.419 4.759 4.340 -0.000 0.000 0.257 230 L C -0.651 176.024 176.870 -0.325 0.000 1.162 230 L CA -0.164 54.604 54.840 -0.120 0.000 0.808 230 L CB 1.571 43.580 42.059 -0.083 0.000 1.136 230 L HN 0.416 nan 8.230 nan 0.000 0.466 231 V N 2.601 122.186 119.914 -0.549 0.000 2.962 231 V HA 0.335 4.455 4.120 -0.000 0.000 0.313 231 V C -0.449 175.390 176.094 -0.424 0.000 1.099 231 V CA -0.759 61.147 62.300 -0.657 0.000 0.971 231 V CB 2.116 33.134 31.823 -1.343 0.000 1.028 231 V HN 0.813 nan 8.190 nan 0.000 0.430 232 E N 1.970 121.994 120.200 -0.293 0.000 2.465 232 E HA 0.044 4.394 4.350 -0.000 0.000 0.260 232 E C -0.361 176.145 176.600 -0.156 0.000 0.980 232 E CA 0.171 56.464 56.400 -0.177 0.000 0.927 232 E CB 0.577 30.203 29.700 -0.124 0.000 0.934 232 E HN 0.744 nan 8.360 nan 0.000 0.459 233 T N 5.690 120.193 114.554 -0.085 0.000 2.754 233 T HA 0.037 4.387 4.350 -0.000 0.000 0.282 233 T C 0.323 175.061 174.700 0.063 0.000 0.923 233 T CA 0.081 62.179 62.100 -0.002 0.000 1.164 233 T CB -0.193 68.692 68.868 0.028 0.000 0.873 233 T HN 0.351 nan 8.240 nan 0.000 0.537 234 R N 3.772 124.307 120.500 0.059 0.000 2.598 234 R HA 0.571 4.911 4.340 -0.000 0.000 0.279 234 R C -3.073 173.250 176.300 0.038 0.000 0.984 234 R CA -2.450 53.678 56.100 0.047 0.000 0.999 234 R CB 0.809 31.106 30.300 -0.005 0.000 1.114 234 R HN 0.212 nan 8.270 nan 0.000 0.493 235 P HA 0.125 nan 4.420 nan 0.000 0.286 235 P C -0.077 177.041 177.300 -0.303 0.000 1.269 235 P CA -0.255 62.562 63.100 -0.472 0.000 0.787 235 P CB 1.748 33.193 31.700 -0.425 0.000 0.920 236 A N 3.630 126.245 122.820 -0.342 0.000 1.930 236 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 236 A C 1.711 179.214 177.584 -0.135 0.000 1.175 236 A CA 2.052 53.996 52.037 -0.155 0.000 0.627 236 A CB -1.338 17.595 19.000 -0.112 0.000 0.815 236 A HN 0.682 nan 8.150 nan 0.000 0.443 237 G N -0.550 108.133 108.800 -0.195 0.000 2.352 237 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.204 237 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.204 237 G C 0.241 175.075 174.900 -0.111 0.000 1.004 237 G CA 0.598 45.619 45.100 -0.131 0.000 0.648 237 G HN 0.792 nan 8.290 nan 0.000 0.491 238 D N 0.393 120.730 120.400 -0.106 0.000 2.706 238 D HA 0.323 4.963 4.640 -0.000 0.000 0.236 238 D C 1.016 177.276 176.300 -0.067 0.000 1.231 238 D CA -0.180 53.779 54.000 -0.068 0.000 0.828 238 D CB -0.102 40.675 40.800 -0.038 0.000 1.015 238 D HN 0.586 nan 8.370 nan 0.000 0.484 239 R N -0.567 119.872 120.500 -0.101 0.000 3.758 239 R HA -0.202 4.138 4.340 -0.000 0.000 0.299 239 R C -0.716 175.603 176.300 0.032 0.000 1.182 239 R CA 1.328 57.407 56.100 -0.036 0.000 0.809 239 R CB -2.229 28.080 30.300 0.014 0.000 1.249 239 R HN 0.565 nan 8.270 nan 0.000 0.497 240 T N -3.403 111.078 114.554 -0.123 0.000 2.910 240 T HA 0.802 5.152 4.350 -0.000 0.000 0.287 240 T C -0.218 174.251 174.700 -0.386 0.000 1.050 240 T CA -0.856 61.224 62.100 -0.033 0.000 1.011 240 T CB 1.812 70.686 68.868 0.011 0.000 1.195 240 T HN 0.101 nan 8.240 nan 0.000 0.540 241 F N -0.376 119.291 119.950 -0.471 0.000 2.664 241 F HA 0.675 5.202 4.527 -0.000 0.000 0.329 241 F C 0.190 175.694 175.800 -0.494 0.000 1.090 241 F CA -0.898 56.758 58.000 -0.572 0.000 0.978 241 F CB 2.400 40.928 39.000 -0.786 0.000 1.378 241 F HN 0.628 nan 8.300 nan 0.000 0.495 242 Q N 0.690 120.530 119.800 0.067 0.000 2.495 242 Q HA 0.690 5.030 4.340 -0.000 0.000 0.287 242 Q C -1.552 174.612 176.000 0.274 0.000 1.078 242 Q CA -1.320 54.660 55.803 0.295 0.000 0.793 242 Q CB 3.902 32.779 28.738 0.231 0.000 1.459 242 Q HN 0.538 nan 8.270 nan 0.000 0.422 243 K N 1.020 121.544 120.400 0.208 0.000 2.639 243 K HA 0.422 4.742 4.320 -0.000 0.000 0.279 243 K C -2.162 174.359 176.600 -0.131 0.000 0.976 243 K CA -0.604 55.648 56.287 -0.059 0.000 0.861 243 K CB 1.666 34.176 32.500 0.017 0.000 1.436 243 K HN 0.735 nan 8.250 nan 0.000 0.400 244 W N 1.325 122.454 121.300 -0.285 0.000 3.274 244 W HA 0.711 5.371 4.660 -0.000 0.000 0.327 244 W C -1.148 175.223 176.519 -0.247 0.000 1.172 244 W CA -1.015 56.096 57.345 -0.391 0.000 1.217 244 W CB 0.598 29.608 29.460 -0.749 0.000 1.376 244 W HN 0.691 nan 8.180 nan 0.000 0.507 245 A N 1.954 124.821 122.820 0.079 0.000 2.332 245 A HA 0.670 4.990 4.320 -0.000 0.000 0.258 245 A C 0.663 178.457 177.584 0.349 0.000 1.087 245 A CA 0.476 52.642 52.037 0.214 0.000 0.802 245 A CB 0.659 19.780 19.000 0.203 0.000 1.042 245 A HN 1.064 nan 8.150 nan 0.000 0.489 246 A N 0.704 123.783 122.820 0.431 0.000 3.534 246 A HA 0.461 4.781 4.320 -0.000 0.000 0.160 246 A C 1.038 178.951 177.584 0.548 0.000 1.460 246 A CA 1.310 53.538 52.037 0.319 0.000 0.851 246 A CB -1.177 17.951 19.000 0.215 0.000 1.068 246 A HN 2.169 nan 8.150 nan 0.000 0.487 247 V N -3.986 116.202 119.914 0.456 0.000 3.184 247 V HA 0.758 4.878 4.120 -0.000 0.000 0.308 247 V C -0.410 175.644 176.094 -0.066 0.000 1.243 247 V CA -0.796 61.565 62.300 0.102 0.000 1.058 247 V CB 1.291 33.042 31.823 -0.118 0.000 1.183 247 V HN 0.511 nan 8.190 nan 0.000 0.471 248 V N 2.249 122.090 119.914 -0.120 0.000 2.350 248 V HA 0.674 4.794 4.120 -0.000 0.000 0.276 248 V C 0.012 175.959 176.094 -0.245 0.000 1.028 248 V CA 0.184 62.391 62.300 -0.154 0.000 0.860 248 V CB 0.815 32.586 31.823 -0.087 0.000 0.990 248 V HN 1.102 nan 8.190 nan 0.000 0.453 249 V N 3.798 123.522 119.914 -0.316 0.000 3.078 249 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 249 V C -2.927 173.054 176.094 -0.188 0.000 1.138 249 V CA -2.951 59.120 62.300 -0.382 0.000 1.007 249 V CB 2.322 33.592 31.823 -0.921 0.000 1.045 249 V HN 0.586 nan 8.190 nan 0.000 0.432 250 P HA 0.240 nan 4.420 nan 0.000 0.269 250 P C -0.159 177.151 177.300 0.017 0.000 1.215 250 P CA 0.173 63.270 63.100 -0.005 0.000 0.780 250 P CB 0.474 32.194 31.700 0.033 0.000 0.898 251 S N 0.767 116.494 115.700 0.045 0.000 2.565 251 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 251 S C 1.170 175.825 174.600 0.092 0.000 1.309 251 S CA 0.191 58.431 58.200 0.068 0.000 1.043 251 S CB -0.049 63.195 63.200 0.074 0.000 0.939 251 S HN 0.960 nan 8.310 nan 0.000 0.504 252 G N 1.666 110.537 108.800 0.118 0.000 2.155 252 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 252 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 252 G C 0.690 175.664 174.900 0.122 0.000 0.983 252 G CA 0.475 45.647 45.100 0.119 0.000 0.676 252 G HN 0.690 nan 8.290 nan 0.000 0.528 253 E N -0.314 119.970 120.200 0.140 0.000 1.996 253 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 253 E C 1.916 178.610 176.600 0.156 0.000 1.002 253 E CA 1.704 58.199 56.400 0.158 0.000 0.840 253 E CB 0.024 29.866 29.700 0.236 0.000 0.786 253 E HN 0.753 nan 8.360 nan 0.000 0.469 254 E N -1.956 118.365 120.200 0.202 0.000 2.330 254 E HA -0.012 4.338 4.350 -0.000 0.000 0.204 254 E C 1.077 177.885 176.600 0.346 0.000 1.024 254 E CA -0.100 56.474 56.400 0.290 0.000 1.545 254 E CB 0.119 29.977 29.700 0.262 0.000 3.224 254 E HN -0.077 nan 8.360 nan 0.000 1.075 255 Q N 1.088 121.046 119.800 0.264 0.000 2.547 255 Q HA -0.011 4.329 4.340 -0.000 0.000 0.217 255 Q C 1.324 177.418 176.000 0.155 0.000 0.978 255 Q CA 0.558 56.499 55.803 0.230 0.000 0.962 255 Q CB -0.062 28.772 28.738 0.159 0.000 0.990 255 Q HN 0.290 nan 8.270 nan 0.000 0.538 256 R N -0.580 119.984 120.500 0.105 0.000 2.075 256 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 256 R C 0.149 176.349 176.300 -0.166 0.000 1.126 256 R CA 0.780 56.811 56.100 -0.115 0.000 0.963 256 R CB -0.007 30.077 30.300 -0.360 0.000 0.858 256 R HN 0.189 nan 8.270 nan 0.000 0.435 257 Y N 1.056 121.368 120.300 0.019 0.000 2.393 257 Y HA 0.103 4.653 4.550 -0.000 0.000 0.338 257 Y C 0.617 176.619 175.900 0.169 0.000 1.029 257 Y CA -0.301 57.750 58.100 -0.082 0.000 1.239 257 Y CB 1.137 39.392 38.460 -0.340 0.000 1.170 257 Y HN -0.060 nan 8.280 nan 0.000 0.515 258 T N 1.154 115.919 114.554 0.351 0.000 2.824 258 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 258 T C -0.537 174.667 174.700 0.839 0.000 0.993 258 T CA -0.796 61.616 62.100 0.520 0.000 0.967 258 T CB 1.021 70.087 68.868 0.331 0.000 0.960 258 T HN 0.760 nan 8.240 nan 0.000 0.441 259 c N 3.326 122.340 118.600 0.690 0.000 2.325 259 c HA 0.764 5.334 4.570 -0.000 0.000 0.370 259 c C -0.824 173.386 174.090 0.200 0.000 1.217 259 c CA -0.020 56.558 56.329 0.415 0.000 2.254 259 c CB 0.296 42.647 42.510 -0.266 0.000 2.282 259 c HN 1.071 nan 8.230 nan 0.000 0.564 260 H N 1.478 120.586 119.070 0.062 0.000 3.273 260 H HA 0.325 4.881 4.556 -0.000 0.000 0.312 260 H C -1.397 173.942 175.328 0.018 0.000 1.301 260 H CA -0.025 56.069 56.048 0.078 0.000 1.578 260 H CB 1.185 31.041 29.762 0.156 0.000 2.161 260 H HN 0.527 nan 8.280 nan 0.000 0.399 261 V N 3.339 123.278 119.914 0.041 0.000 2.703 261 V HA 0.152 4.272 4.120 -0.000 0.000 0.290 261 V C 0.099 176.175 176.094 -0.032 0.000 1.035 261 V CA -0.695 61.579 62.300 -0.043 0.000 1.185 261 V CB 0.920 32.686 31.823 -0.095 0.000 1.178 261 V HN 0.537 nan 8.190 nan 0.000 0.562 262 Q N 1.804 121.609 119.800 0.009 0.000 2.293 262 Q HA 0.551 4.890 4.340 -0.000 0.000 0.263 262 Q C -0.439 175.595 176.000 0.056 0.000 1.002 262 Q CA 0.354 56.174 55.803 0.029 0.000 0.910 262 Q CB 0.979 29.741 28.738 0.039 0.000 1.185 262 Q HN 0.708 nan 8.270 nan 0.000 0.401 263 H N 0.416 119.442 119.070 -0.074 0.000 2.961 263 H HA 0.105 4.661 4.556 -0.000 0.000 0.371 263 H C -0.088 175.222 175.328 -0.030 0.000 1.190 263 H CA -0.741 55.262 56.048 -0.074 0.000 1.138 263 H CB 1.370 31.061 29.762 -0.118 0.000 1.816 263 H HN 0.684 nan 8.280 nan 0.000 0.551 264 E N 1.239 121.099 120.200 -0.567 0.000 2.371 264 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 264 E C 1.375 177.795 176.600 -0.300 0.000 1.012 264 E CA 0.613 56.797 56.400 -0.360 0.000 0.860 264 E CB 0.248 29.769 29.700 -0.299 0.000 0.811 264 E HN 0.695 nan 8.360 nan 0.000 0.502 265 G N 2.471 111.015 108.800 -0.428 0.000 2.433 265 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 265 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 265 G C 0.949 175.880 174.900 0.051 0.000 1.186 265 G CA 0.233 45.331 45.100 -0.004 0.000 0.779 265 G HN 0.099 nan 8.290 nan 0.000 0.543 266 L N 2.324 123.597 121.223 0.082 0.000 2.453 266 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 266 L C -1.844 175.037 176.870 0.018 0.000 1.182 266 L CA -1.364 53.510 54.840 0.057 0.000 0.858 266 L CB 0.786 42.882 42.059 0.061 0.000 1.120 266 L HN 0.126 nan 8.230 nan 0.000 0.474 267 P HA 0.282 nan 4.420 nan 0.000 0.283 267 P C -0.565 176.741 177.300 0.011 0.000 1.412 267 P CA -0.390 62.716 63.100 0.010 0.000 0.912 267 P CB 1.750 33.456 31.700 0.010 0.000 1.132 268 K N 1.985 122.389 120.400 0.006 0.000 2.797 268 K HA 0.271 4.591 4.320 -0.000 0.000 0.234 268 K C -1.697 174.904 176.600 0.002 0.000 1.805 268 K CA 0.245 56.532 56.287 -0.000 0.000 1.052 268 K CB -0.986 31.508 32.500 -0.012 0.000 2.129 268 K HN 0.419 nan 8.250 nan 0.000 0.412 269 P HA 0.292 nan 4.420 nan 0.000 0.281 269 P C 0.053 177.313 177.300 -0.065 0.000 1.249 269 P CA -0.470 62.621 63.100 -0.015 0.000 0.810 269 P CB 0.818 32.523 31.700 0.007 0.000 1.008 270 L N 1.068 122.245 121.223 -0.078 0.000 2.474 270 L HA 0.212 4.552 4.340 -0.000 0.000 0.259 270 L C 0.672 177.415 176.870 -0.213 0.000 1.232 270 L CA 0.943 55.722 54.840 -0.102 0.000 0.821 270 L CB -0.093 41.928 42.059 -0.065 0.000 1.108 270 L HN 0.544 nan 8.230 nan 0.000 0.495 271 T N 2.378 116.835 114.554 -0.161 0.000 2.949 271 T HA 0.554 4.903 4.350 -0.000 0.000 0.300 271 T C -0.485 174.197 174.700 -0.031 0.000 0.988 271 T CA -0.359 61.638 62.100 -0.172 0.000 0.993 271 T CB 1.381 70.158 68.868 -0.152 0.000 0.984 271 T HN 0.143 nan 8.240 nan 0.000 0.442 272 L N 2.792 124.024 121.223 0.016 0.000 2.303 272 L HA 0.778 5.118 4.340 -0.000 0.000 0.266 272 L C 0.284 177.256 176.870 0.169 0.000 1.011 272 L CA -0.671 54.208 54.840 0.065 0.000 0.818 272 L CB 1.817 43.890 42.059 0.023 0.000 1.326 272 L HN 0.464 nan 8.230 nan 0.000 0.435 273 R N -0.623 119.992 120.500 0.191 0.000 2.781 273 R HA 0.265 4.604 4.340 -0.000 0.000 0.269 273 R C -1.571 174.934 176.300 0.342 0.000 1.025 273 R CA -0.816 55.467 56.100 0.305 0.000 0.914 273 R CB 1.655 32.102 30.300 0.244 0.000 1.236 273 R HN 0.697 nan 8.270 nan 0.000 0.465 274 W N 1.947 123.376 121.300 0.216 0.000 2.223 274 W HA -0.060 4.600 4.660 -0.000 0.000 0.334 274 W C 0.263 176.855 176.519 0.121 0.000 1.334 274 W CA 0.480 57.932 57.345 0.179 0.000 1.246 274 W CB 1.036 30.635 29.460 0.231 0.000 1.184 274 W HN 0.745 nan 8.180 nan 0.000 0.563 275 E N 4.410 124.200 120.200 -0.684 0.000 2.035 275 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 275 E C -1.222 174.972 176.600 -0.676 0.000 0.966 275 E CA 0.634 56.695 56.400 -0.566 0.000 0.823 275 E CB -0.783 28.682 29.700 -0.392 0.000 0.791 275 E HN 0.355 nan 8.360 nan 0.000 0.459 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.170 63.100 -1.550 0.000 0.800 276 P CB 0.000 31.172 31.700 -0.881 0.000 0.726