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 2nx5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT 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 -0.001 0.000 0.244 1 G C 0.000 174.692 174.900 -0.347 0.000 0.946 1 G CA 0.000 44.985 45.100 -0.191 0.000 0.502 2 S N -0.209 115.297 115.700 -0.323 0.000 2.584 2 S HA 0.572 5.042 4.470 -0.001 0.000 0.270 2 S C -0.343 173.924 174.600 -0.555 0.000 1.346 2 S CA 0.132 58.159 58.200 -0.288 0.000 1.018 2 S CB 0.424 63.540 63.200 -0.140 0.000 0.899 2 S HN 0.593 nan 8.310 nan 0.000 0.542 3 H N -0.410 118.670 119.070 0.018 0.000 2.930 3 H HA 0.582 5.138 4.556 -0.001 0.000 0.371 3 H C -0.747 174.615 175.328 0.056 0.000 1.169 3 H CA -0.703 55.367 56.048 0.036 0.000 1.157 3 H CB 1.787 31.564 29.762 0.025 0.000 1.789 3 H HN 0.614 nan 8.280 nan 0.000 0.547 4 S N 1.931 117.759 115.700 0.213 0.000 2.546 4 S HA 0.526 4.996 4.470 -0.001 0.000 0.274 4 S C -0.911 173.811 174.600 0.202 0.000 1.121 4 S CA -1.003 57.301 58.200 0.175 0.000 0.887 4 S CB 1.872 65.153 63.200 0.135 0.000 1.094 4 S HN 0.603 nan 8.310 nan 0.000 0.474 5 M N 2.691 122.412 119.600 0.201 0.000 2.300 5 M HA 0.634 5.113 4.480 -0.001 0.000 0.348 5 M C -1.055 175.337 176.300 0.154 0.000 1.151 5 M CA -0.320 55.121 55.300 0.235 0.000 1.046 5 M CB 1.019 33.798 32.600 0.299 0.000 1.647 5 M HN 0.713 nan 8.290 nan 0.000 0.451 6 R N 3.678 124.219 120.500 0.068 0.000 2.621 6 R HA 0.405 4.745 4.340 -0.001 0.000 0.284 6 R C -2.097 173.945 176.300 -0.430 0.000 0.998 6 R CA -0.566 55.406 56.100 -0.212 0.000 0.895 6 R CB 1.748 31.860 30.300 -0.313 0.000 1.195 6 R HN 0.722 nan 8.270 nan 0.000 0.450 7 Y N 1.645 121.571 120.300 -0.623 0.000 2.377 7 Y HA 0.486 5.036 4.550 -0.001 0.000 0.339 7 Y C -0.202 175.221 175.900 -0.796 0.000 1.011 7 Y CA -0.515 57.232 58.100 -0.588 0.000 1.093 7 Y CB 1.577 39.584 38.460 -0.755 0.000 1.201 7 Y HN 0.375 nan 8.280 nan 0.000 0.455 8 F N 3.068 123.015 119.950 -0.004 0.000 2.467 8 F HA 0.450 4.977 4.527 -0.000 0.000 0.336 8 F C -0.993 174.909 175.800 0.169 0.000 1.123 8 F CA -1.062 56.935 58.000 -0.004 0.000 0.964 8 F CB 0.951 39.950 39.000 -0.002 0.000 1.136 8 F HN 0.295 nan 8.300 nan 0.000 0.447 9 Y N 0.967 121.353 120.300 0.144 0.000 2.377 9 Y HA 0.570 5.119 4.550 -0.001 0.000 0.339 9 Y C 0.054 175.910 175.900 -0.073 0.000 1.011 9 Y CA -1.964 56.093 58.100 -0.073 0.000 1.093 9 Y CB 2.056 40.486 38.460 -0.049 0.000 1.201 9 Y HN 0.385 nan 8.280 nan 0.000 0.455 10 T N 2.455 116.965 114.554 -0.073 0.000 2.890 10 T HA 0.708 5.058 4.350 -0.001 0.000 0.295 10 T C -0.695 173.968 174.700 -0.062 0.000 0.993 10 T CA -0.693 61.392 62.100 -0.025 0.000 0.979 10 T CB 1.035 69.888 68.868 -0.024 0.000 0.967 10 T HN 0.671 nan 8.240 nan 0.000 0.441 11 A N 4.394 127.269 122.820 0.090 0.000 2.285 11 A HA 0.765 5.085 4.320 -0.001 0.000 0.310 11 A C -0.438 177.251 177.584 0.176 0.000 1.266 11 A CA -0.793 51.358 52.037 0.190 0.000 0.832 11 A CB 0.072 19.268 19.000 0.328 0.000 1.163 11 A HN 0.778 nan 8.150 nan 0.000 0.499 12 M N 2.650 122.330 119.600 0.133 0.000 2.167 12 M HA 0.379 4.859 4.480 -0.001 0.000 0.333 12 M C 0.497 176.868 176.300 0.119 0.000 1.030 12 M CA -0.198 55.168 55.300 0.110 0.000 0.963 12 M CB 1.860 34.493 32.600 0.056 0.000 1.589 12 M HN 0.649 nan 8.290 nan 0.000 0.431 13 S N 3.000 118.785 115.700 0.141 0.000 2.584 13 S HA 0.714 5.184 4.470 -0.001 0.000 0.273 13 S C 0.005 174.661 174.600 0.093 0.000 1.311 13 S CA -0.895 57.383 58.200 0.130 0.000 1.034 13 S CB 0.633 63.937 63.200 0.172 0.000 0.939 13 S HN 0.863 nan 8.310 nan 0.000 0.513 14 R N -0.134 120.410 120.500 0.073 0.000 2.734 14 R HA 0.366 4.705 4.340 -0.001 0.000 0.242 14 R C -3.417 172.908 176.300 0.042 0.000 1.617 14 R CA -1.442 54.686 56.100 0.046 0.000 1.572 14 R CB -0.134 30.185 30.300 0.031 0.000 1.477 14 R HN 0.366 nan 8.270 nan 0.000 0.707 15 P HA 0.153 nan 4.420 nan 0.000 0.271 15 P C 0.924 178.241 177.300 0.028 0.000 1.218 15 P CA 1.226 64.351 63.100 0.041 0.000 0.780 15 P CB 1.145 32.876 31.700 0.051 0.000 0.901 16 G N 2.071 110.884 108.800 0.021 0.000 2.268 16 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.240 16 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.240 16 G C 1.168 176.074 174.900 0.011 0.000 1.010 16 G CA 0.111 45.219 45.100 0.014 0.000 0.618 16 G HN 0.543 nan 8.290 nan 0.000 0.516 17 R N 0.131 120.638 120.500 0.013 0.000 2.164 17 R HA 0.502 4.842 4.340 -0.001 0.000 0.198 17 R C 1.445 177.752 176.300 0.012 0.000 1.028 17 R CA 1.123 57.228 56.100 0.010 0.000 1.083 17 R CB 0.530 30.834 30.300 0.008 0.000 1.026 17 R HN 1.198 nan 8.270 nan 0.000 0.514 18 G N 0.765 109.576 108.800 0.018 0.000 2.403 18 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.223 18 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.223 18 G C -1.544 173.373 174.900 0.028 0.000 1.287 18 G CA -0.878 44.233 45.100 0.020 0.000 0.982 18 G HN -0.034 nan 8.290 nan 0.000 0.471 19 E N 1.335 121.553 120.200 0.030 0.000 2.398 19 E HA 0.391 4.741 4.350 -0.001 0.000 0.263 19 E C -2.160 174.472 176.600 0.054 0.000 1.046 19 E CA -1.404 55.020 56.400 0.040 0.000 0.908 19 E CB 0.144 29.866 29.700 0.038 0.000 0.963 19 E HN 0.178 nan 8.360 nan 0.000 0.431 20 P HA 0.032 nan 4.420 nan 0.000 0.269 20 P C -0.200 177.165 177.300 0.108 0.000 1.217 20 P CA 0.189 63.347 63.100 0.096 0.000 0.783 20 P CB 0.511 32.284 31.700 0.121 0.000 0.898 21 R N 1.915 122.480 120.500 0.109 0.000 2.460 21 R HA 0.507 4.846 4.340 -0.001 0.000 0.303 21 R C -1.389 175.016 176.300 0.174 0.000 0.968 21 R CA -0.657 55.508 56.100 0.109 0.000 0.889 21 R CB 0.346 30.674 30.300 0.046 0.000 1.123 21 R HN 0.369 nan 8.270 nan 0.000 0.455 22 F N 6.202 126.171 119.950 0.031 0.000 2.449 22 F HA 0.514 5.041 4.527 -0.001 0.000 0.342 22 F C -1.155 174.657 175.800 0.021 0.000 1.127 22 F CA -0.746 57.266 58.000 0.021 0.000 0.975 22 F CB 0.872 39.903 39.000 0.052 0.000 1.146 22 F HN 0.342 nan 8.300 nan 0.000 0.444 23 I N 5.856 126.040 120.570 -0.644 0.000 2.465 23 I HA 0.666 4.836 4.170 -0.001 0.000 0.291 23 I C -0.730 174.966 176.117 -0.702 0.000 1.014 23 I CA -0.943 60.055 61.300 -0.504 0.000 1.093 23 I CB 1.874 39.734 38.000 -0.233 0.000 1.267 23 I HN 0.738 nan 8.210 nan 0.000 0.431 24 A N 6.396 128.921 122.820 -0.492 0.000 2.343 24 A HA 0.828 5.147 4.320 -0.001 0.000 0.308 24 A C -0.774 176.777 177.584 -0.054 0.000 1.092 24 A CA -0.573 51.312 52.037 -0.253 0.000 0.751 24 A CB 1.480 20.207 19.000 -0.455 0.000 1.203 24 A HN 0.574 nan 8.150 nan 0.000 0.452 25 V N 0.243 120.258 119.914 0.169 0.000 2.656 25 V HA 0.960 5.080 4.120 -0.001 0.000 0.307 25 V C 0.178 176.410 176.094 0.230 0.000 1.051 25 V CA -0.163 62.233 62.300 0.161 0.000 0.893 25 V CB 1.382 33.338 31.823 0.222 0.000 0.999 25 V HN 1.315 nan 8.190 nan 0.000 0.426 26 G N 2.790 111.494 108.800 -0.159 0.000 2.415 26 G HA2 0.679 4.639 3.960 -0.001 0.000 0.327 26 G HA3 0.679 4.639 3.960 -0.001 0.000 0.327 26 G C -1.809 172.846 174.900 -0.408 0.000 1.182 26 G CA -0.573 44.125 45.100 -0.670 0.000 0.924 26 G HN 0.653 nan 8.290 nan 0.000 0.470 27 Y N 0.649 120.948 120.300 -0.001 0.000 2.425 27 Y HA 0.478 5.027 4.550 -0.001 0.000 0.344 27 Y C -0.110 176.099 175.900 0.516 0.000 0.969 27 Y CA -0.805 57.519 58.100 0.374 0.000 1.052 27 Y CB 2.812 41.475 38.460 0.340 0.000 1.215 27 Y HN 0.358 nan 8.280 nan 0.000 0.451 28 V N 4.894 125.188 119.914 0.634 0.000 2.370 28 V HA 0.266 4.385 4.120 -0.001 0.000 0.283 28 V C -0.118 176.234 176.094 0.430 0.000 1.023 28 V CA -0.592 61.941 62.300 0.388 0.000 0.857 28 V CB 0.831 32.753 31.823 0.165 0.000 0.985 28 V HN 0.992 nan 8.190 nan 0.000 0.443 29 D N 3.543 124.160 120.400 0.361 0.000 3.771 29 D HA -0.244 4.395 4.640 -0.001 0.000 0.145 29 D C 0.449 176.983 176.300 0.390 0.000 0.892 29 D CA 1.753 55.943 54.000 0.316 0.000 1.080 29 D CB -0.310 40.681 40.800 0.317 0.000 0.498 29 D HN 0.674 nan 8.370 nan 0.000 0.499 30 D N 0.730 121.384 120.400 0.423 0.000 2.388 30 D HA 0.147 4.786 4.640 -0.001 0.000 0.221 30 D C -0.338 176.443 176.300 0.802 0.000 1.133 30 D CA 0.424 54.757 54.000 0.556 0.000 0.831 30 D CB 0.290 41.261 40.800 0.286 0.000 0.962 30 D HN 0.047 nan 8.370 nan 0.000 0.502 31 T N 1.029 115.992 114.554 0.681 0.000 2.788 31 T HA 0.154 4.504 4.350 -0.001 0.000 0.296 31 T C 0.020 174.826 174.700 0.177 0.000 1.009 31 T CA -0.500 61.854 62.100 0.424 0.000 0.949 31 T CB 2.146 71.264 68.868 0.418 0.000 0.946 31 T HN -0.038 nan 8.240 nan 0.000 0.453 32 Q N 2.907 122.529 119.800 -0.298 0.000 2.313 32 Q HA 0.236 4.575 4.340 -0.001 0.000 0.266 32 Q C -0.087 175.775 176.000 -0.230 0.000 0.989 32 Q CA -0.104 55.244 55.803 -0.758 0.000 0.890 32 Q CB 0.335 28.510 28.738 -0.939 0.000 1.200 32 Q HN 0.826 nan 8.270 nan 0.000 0.396 33 F N 2.626 122.382 119.950 -0.323 0.000 2.740 33 F HA 0.297 4.824 4.527 -0.000 0.000 0.304 33 F C -0.297 175.392 175.800 -0.185 0.000 1.098 33 F CA -0.420 57.377 58.000 -0.338 0.000 1.258 33 F CB 0.327 39.056 39.000 -0.452 0.000 1.061 33 F HN 0.161 nan 8.300 nan 0.000 0.598 34 V N 0.545 120.109 119.914 -0.583 0.000 2.971 34 V HA 0.862 4.981 4.120 -0.001 0.000 0.309 34 V C -0.948 175.017 176.094 -0.215 0.000 1.130 34 V CA -1.206 60.939 62.300 -0.257 0.000 0.964 34 V CB 1.872 33.646 31.823 -0.082 0.000 1.029 34 V HN 0.569 nan 8.190 nan 0.000 0.427 35 R N 2.317 122.750 120.500 -0.111 0.000 2.771 35 R HA 0.879 5.219 4.340 -0.001 0.000 0.274 35 R C -1.977 174.281 176.300 -0.071 0.000 0.987 35 R CA -0.634 55.398 56.100 -0.114 0.000 0.908 35 R CB 2.110 32.335 30.300 -0.124 0.000 1.213 35 R HN 0.963 nan 8.270 nan 0.000 0.468 36 F N 1.849 121.603 119.950 -0.327 0.000 2.607 36 F HA 0.434 4.961 4.527 -0.000 0.000 0.322 36 F C -1.731 173.924 175.800 -0.240 0.000 1.176 36 F CA -0.655 57.157 58.000 -0.315 0.000 0.977 36 F CB 2.098 40.742 39.000 -0.593 0.000 1.242 36 F HN 0.737 nan 8.300 nan 0.000 0.465 37 D N 2.653 122.691 120.400 -0.603 0.000 2.498 37 D HA 0.250 4.889 4.640 -0.001 0.000 0.247 37 D C 0.565 176.538 176.300 -0.546 0.000 1.070 37 D CA -0.129 53.627 54.000 -0.406 0.000 0.842 37 D CB 2.401 43.042 40.800 -0.264 0.000 1.361 37 D HN 0.529 nan 8.370 nan 0.000 0.484 38 S N 2.091 117.666 115.700 -0.210 0.000 2.453 38 S HA -0.093 4.377 4.470 -0.001 0.000 0.231 38 S C 0.844 175.380 174.600 -0.106 0.000 1.005 38 S CA 0.577 58.721 58.200 -0.093 0.000 0.949 38 S CB 0.180 63.461 63.200 0.135 0.000 0.774 38 S HN 0.387 nan 8.310 nan 0.000 0.510 39 D N 1.991 122.323 120.400 -0.114 0.000 2.354 39 D HA 0.436 5.075 4.640 -0.001 0.000 0.209 39 D C 0.952 177.187 176.300 -0.109 0.000 1.015 39 D CA 0.404 54.353 54.000 -0.086 0.000 0.867 39 D CB -0.025 40.738 40.800 -0.061 0.000 0.933 39 D HN 0.560 nan 8.370 nan 0.000 0.520 40 A N 0.635 123.356 122.820 -0.164 0.000 2.475 40 A HA 0.388 4.707 4.320 -0.001 0.000 0.239 40 A C 1.807 179.318 177.584 -0.122 0.000 1.087 40 A CA 0.452 52.395 52.037 -0.157 0.000 0.779 40 A CB 0.216 19.087 19.000 -0.215 0.000 1.036 40 A HN 0.158 nan 8.150 nan 0.000 0.506 41 A N 0.888 123.649 122.820 -0.099 0.000 1.869 41 A HA 0.002 4.322 4.320 -0.001 0.000 0.218 41 A C 1.392 178.936 177.584 -0.066 0.000 1.203 41 A CA 2.305 54.299 52.037 -0.073 0.000 0.638 41 A CB -0.930 18.031 19.000 -0.064 0.000 0.831 41 A HN 1.992 nan 8.150 nan 0.000 0.450 42 S N -0.694 114.961 115.700 -0.075 0.000 2.664 42 S HA 0.549 5.019 4.470 -0.001 0.000 0.262 42 S C -3.067 171.488 174.600 -0.074 0.000 1.229 42 S CA -1.581 56.587 58.200 -0.054 0.000 1.151 42 S CB 1.182 64.364 63.200 -0.031 0.000 1.054 42 S HN 0.090 nan 8.310 nan 0.000 0.483 43 P HA 0.036 nan 4.420 nan 0.000 0.250 43 P C -0.182 177.138 177.300 0.033 0.000 1.161 43 P CA 0.585 63.572 63.100 -0.188 0.000 0.863 43 P CB -0.134 31.519 31.700 -0.078 0.000 0.827 44 R N 0.828 121.327 120.500 -0.001 0.000 2.707 44 R HA 0.480 4.820 4.340 -0.001 0.000 0.272 44 R C -1.227 175.248 176.300 0.291 0.000 1.011 44 R CA -0.743 55.509 56.100 0.253 0.000 0.893 44 R CB 0.458 30.831 30.300 0.122 0.000 1.233 44 R HN 0.031 nan 8.270 nan 0.000 0.464 45 T N 2.206 117.049 114.554 0.482 0.000 2.888 45 T HA 0.114 4.463 4.350 -0.001 0.000 0.301 45 T C -0.362 174.415 174.700 0.128 0.000 1.001 45 T CA 0.133 62.488 62.100 0.425 0.000 1.147 45 T CB 0.470 69.688 68.868 0.584 0.000 0.931 45 T HN 0.413 nan 8.240 nan 0.000 0.541 46 E N 4.047 124.253 120.200 0.009 0.000 2.183 46 E HA 0.316 4.666 4.350 -0.001 0.000 0.271 46 E C -2.374 174.130 176.600 -0.161 0.000 0.919 46 E CA -2.446 53.841 56.400 -0.189 0.000 0.781 46 E CB 1.467 31.067 29.700 -0.166 0.000 1.140 46 E HN 0.369 nan 8.360 nan 0.000 0.402 47 P HA 0.084 nan 4.420 nan 0.000 0.271 47 P C -0.249 176.967 177.300 -0.140 0.000 1.216 47 P CA -0.202 62.826 63.100 -0.120 0.000 0.776 47 P CB 0.950 32.542 31.700 -0.180 0.000 0.881 48 R N 0.705 121.118 120.500 -0.145 0.000 2.541 48 R HA 0.459 4.799 4.340 -0.001 0.000 0.332 48 R C 0.235 176.396 176.300 -0.230 0.000 0.951 48 R CA -0.226 55.765 56.100 -0.182 0.000 1.136 48 R CB 0.670 30.854 30.300 -0.194 0.000 1.449 48 R HN 0.526 nan 8.270 nan 0.000 0.531 49 A N 1.734 124.347 122.820 -0.345 0.000 2.435 49 A HA 0.630 4.949 4.320 -0.001 0.000 0.304 49 A C -2.027 175.218 177.584 -0.565 0.000 1.064 49 A CA -1.337 50.363 52.037 -0.562 0.000 0.727 49 A CB 1.936 20.280 19.000 -1.093 0.000 1.284 49 A HN -0.188 nan 8.150 nan 0.000 0.415 50 P HA -0.120 nan 4.420 nan 0.000 0.216 50 P C 1.324 178.544 177.300 -0.134 0.000 1.153 50 P CA 1.413 64.400 63.100 -0.188 0.000 0.844 50 P CB -0.174 31.500 31.700 -0.042 0.000 0.787 51 W N -0.203 121.111 121.300 0.023 0.000 2.465 51 W HA 0.014 4.674 4.660 -0.001 0.000 0.268 51 W C 1.549 178.089 176.519 0.035 0.000 1.242 51 W CA -0.131 57.226 57.345 0.020 0.000 1.248 51 W CB -1.610 27.846 29.460 -0.006 0.000 1.118 51 W HN -0.127 nan 8.180 nan 0.000 0.587 52 I N 1.690 122.164 120.570 -0.159 0.000 3.111 52 I HA -0.105 4.065 4.170 -0.001 0.000 0.272 52 I C 2.062 178.284 176.117 0.176 0.000 1.268 52 I CA 1.181 62.467 61.300 -0.024 0.000 1.467 52 I CB -0.327 37.567 38.000 -0.175 0.000 1.087 52 I HN -0.135 nan 8.210 nan 0.000 0.467 53 E N 0.069 120.366 120.200 0.162 0.000 2.472 53 E HA -0.240 4.110 4.350 -0.001 0.000 0.200 53 E C 1.841 178.585 176.600 0.240 0.000 1.046 53 E CA 0.692 57.242 56.400 0.250 0.000 0.871 53 E CB -0.001 29.763 29.700 0.107 0.000 0.806 53 E HN 0.702 nan 8.360 nan 0.000 0.533 54 Q N 0.502 120.408 119.800 0.177 0.000 2.432 54 Q HA 0.011 4.351 4.340 -0.001 0.000 0.205 54 Q C 0.056 176.125 176.000 0.115 0.000 0.945 54 Q CA 0.354 56.242 55.803 0.142 0.000 0.924 54 Q CB 0.240 29.053 28.738 0.124 0.000 1.016 54 Q HN 0.002 nan 8.270 nan 0.000 0.503 55 E N 1.840 122.074 120.200 0.056 0.000 2.360 55 E HA 0.192 4.542 4.350 -0.001 0.000 0.269 55 E C 0.151 176.763 176.600 0.020 0.000 1.022 55 E CA 0.373 56.697 56.400 -0.126 0.000 0.887 55 E CB 1.036 30.294 29.700 -0.736 0.000 0.990 55 E HN 0.383 nan 8.360 nan 0.000 0.426 56 G N 2.989 111.825 108.800 0.059 0.000 2.616 56 G HA2 0.143 4.102 3.960 -0.001 0.000 0.268 56 G HA3 0.143 4.102 3.960 -0.001 0.000 0.268 56 G C -1.582 173.443 174.900 0.209 0.000 1.213 56 G CA -0.988 44.206 45.100 0.156 0.000 0.926 56 G HN 0.284 nan 8.290 nan 0.000 0.523 57 P HA -0.116 nan 4.420 nan 0.000 0.217 57 P C 1.480 178.916 177.300 0.227 0.000 1.148 57 P CA 1.252 64.539 63.100 0.312 0.000 0.828 57 P CB 0.299 32.127 31.700 0.213 0.000 0.783 58 E N -1.455 118.841 120.200 0.161 0.000 2.153 58 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 58 E C 1.901 178.559 176.600 0.095 0.000 0.988 58 E CA 1.061 57.535 56.400 0.122 0.000 0.811 58 E CB -0.935 28.836 29.700 0.119 0.000 0.746 58 E HN 0.259 nan 8.360 nan 0.000 0.466 59 Y N -1.141 119.110 120.300 -0.082 0.000 2.200 59 Y HA -0.140 4.410 4.550 -0.001 0.000 0.290 59 Y C 1.484 177.249 175.900 -0.226 0.000 1.137 59 Y CA 1.891 59.841 58.100 -0.250 0.000 1.163 59 Y CB -0.331 37.837 38.460 -0.487 0.000 0.988 59 Y HN 0.113 nan 8.280 nan 0.000 0.518 60 W N 0.419 121.809 121.300 0.150 0.000 2.453 60 W HA -0.062 4.598 4.660 -0.000 0.000 0.289 60 W C 1.959 178.490 176.519 0.020 0.000 1.215 60 W CA 0.636 58.026 57.345 0.076 0.000 1.297 60 W CB -0.312 29.245 29.460 0.163 0.000 1.113 60 W HN 0.002 nan 8.180 nan 0.000 0.551 61 D N 0.114 120.647 120.400 0.222 0.000 2.123 61 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 61 D C 2.009 178.328 176.300 0.031 0.000 0.992 61 D CA 1.379 55.455 54.000 0.125 0.000 0.833 61 D CB -0.494 40.369 40.800 0.104 0.000 0.954 61 D HN 0.103 nan 8.370 nan 0.000 0.455 62 R N 0.568 121.040 120.500 -0.047 0.000 2.062 62 R HA -0.031 4.308 4.340 -0.001 0.000 0.229 62 R C 1.898 178.065 176.300 -0.221 0.000 1.128 62 R CA 1.092 57.114 56.100 -0.130 0.000 0.960 62 R CB -0.066 30.144 30.300 -0.151 0.000 0.855 62 R HN 0.167 nan 8.270 nan 0.000 0.432 63 N N -0.413 118.116 118.700 -0.284 0.000 2.043 63 N HA -0.155 4.584 4.740 -0.001 0.000 0.193 63 N C 1.548 176.999 175.510 -0.098 0.000 1.037 63 N CA 2.132 55.013 53.050 -0.281 0.000 0.851 63 N CB -0.262 38.138 38.487 -0.146 0.000 1.027 63 N HN 0.276 nan 8.380 nan 0.000 0.422 64 T N 1.548 116.162 114.554 0.100 0.000 2.624 64 T HA -0.266 4.084 4.350 -0.001 0.000 0.268 64 T C 1.943 176.648 174.700 0.009 0.000 1.041 64 T CA 1.480 63.683 62.100 0.172 0.000 1.159 64 T CB -0.435 68.564 68.868 0.219 0.000 0.863 64 T HN 0.388 nan 8.240 nan 0.000 0.434 65 Q N 0.131 119.903 119.800 -0.046 0.000 2.030 65 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 65 Q C 2.353 178.236 176.000 -0.194 0.000 0.986 65 Q CA 1.651 57.401 55.803 -0.088 0.000 0.843 65 Q CB -0.332 28.359 28.738 -0.079 0.000 0.904 65 Q HN 0.432 nan 8.270 nan 0.000 0.420 66 I N 0.222 120.601 120.570 -0.318 0.000 2.208 66 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 66 I C 1.839 177.629 176.117 -0.545 0.000 1.097 66 I CA 1.358 62.382 61.300 -0.460 0.000 1.363 66 I CB -0.276 37.352 38.000 -0.621 0.000 1.051 66 I HN 0.227 nan 8.210 nan 0.000 0.413 67 F N 0.347 120.021 119.950 -0.461 0.000 2.293 67 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 67 F C 2.319 177.715 175.800 -0.673 0.000 1.089 67 F CA 0.993 58.533 58.000 -0.766 0.000 1.377 67 F CB -0.756 37.318 39.000 -1.543 0.000 1.051 67 F HN -0.072 nan 8.300 nan 0.000 0.511 68 K N -0.716 119.543 120.400 -0.236 0.000 2.148 68 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 68 K C 2.123 178.661 176.600 -0.102 0.000 1.050 68 K CA 1.560 57.829 56.287 -0.029 0.000 0.942 68 K CB -0.434 32.101 32.500 0.059 0.000 0.724 68 K HN 0.122 nan 8.250 nan 0.000 0.446 69 T N 1.070 115.526 114.554 -0.162 0.000 2.904 69 T HA -0.030 4.319 4.350 -0.001 0.000 0.267 69 T C 1.398 175.982 174.700 -0.194 0.000 1.059 69 T CA 0.949 62.958 62.100 -0.153 0.000 1.137 69 T CB -0.036 68.741 68.868 -0.152 0.000 0.879 69 T HN 0.164 nan 8.240 nan 0.000 0.467 70 N N 0.687 119.213 118.700 -0.290 0.000 2.331 70 N HA -0.024 4.716 4.740 -0.001 0.000 0.180 70 N C 1.963 177.186 175.510 -0.479 0.000 1.019 70 N CA 0.997 53.842 53.050 -0.343 0.000 0.881 70 N CB -0.678 37.533 38.487 -0.460 0.000 0.972 70 N HN 0.363 nan 8.380 nan 0.000 0.435 71 T N 1.139 115.385 114.554 -0.513 0.000 2.635 71 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 71 T C 1.855 176.496 174.700 -0.098 0.000 1.040 71 T CA 1.406 63.336 62.100 -0.283 0.000 1.156 71 T CB -0.253 68.605 68.868 -0.017 0.000 0.863 71 T HN 0.167 nan 8.240 nan 0.000 0.430 72 Q N 0.369 120.120 119.800 -0.082 0.000 2.119 72 Q HA -0.001 4.339 4.340 -0.001 0.000 0.201 72 Q C 2.602 178.568 176.000 -0.056 0.000 0.972 72 Q CA 1.387 57.163 55.803 -0.046 0.000 0.847 72 Q CB -0.626 28.085 28.738 -0.046 0.000 0.903 72 Q HN 0.511 nan 8.270 nan 0.000 0.433 73 T N -0.784 113.710 114.554 -0.099 0.000 2.812 73 T HA -0.083 4.266 4.350 -0.001 0.000 0.264 73 T C 1.151 175.744 174.700 -0.179 0.000 1.042 73 T CA 1.026 63.035 62.100 -0.151 0.000 1.140 73 T CB -0.327 68.408 68.868 -0.221 0.000 0.870 73 T HN 0.272 nan 8.240 nan 0.000 0.445 74 Y N 1.339 121.588 120.300 -0.085 0.000 2.373 74 Y HA 0.075 4.624 4.550 -0.001 0.000 0.293 74 Y C 2.657 178.573 175.900 0.027 0.000 1.129 74 Y CA 0.537 58.644 58.100 0.011 0.000 1.226 74 Y CB -0.174 38.335 38.460 0.083 0.000 1.000 74 Y HN 0.033 nan 8.280 nan 0.000 0.549 75 R N 0.150 120.726 120.500 0.127 0.000 2.073 75 R HA -0.219 4.121 4.340 -0.001 0.000 0.234 75 R C 2.210 178.521 176.300 0.019 0.000 1.134 75 R CA 1.827 57.973 56.100 0.077 0.000 0.952 75 R CB -0.320 30.011 30.300 0.052 0.000 0.850 75 R HN 0.419 nan 8.270 nan 0.000 0.433 76 E N 0.374 120.563 120.200 -0.018 0.000 2.085 76 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 76 E C 1.743 178.296 176.600 -0.078 0.000 0.994 76 E CA 1.710 58.079 56.400 -0.052 0.000 0.801 76 E CB 0.077 29.740 29.700 -0.063 0.000 0.743 76 E HN 0.159 nan 8.360 nan 0.000 0.453 77 S N 0.654 116.308 115.700 -0.078 0.000 2.370 77 S HA -0.152 4.318 4.470 -0.001 0.000 0.226 77 S C 1.931 176.454 174.600 -0.129 0.000 1.033 77 S CA 1.132 59.272 58.200 -0.099 0.000 1.011 77 S CB -0.270 62.877 63.200 -0.089 0.000 0.852 77 S HN 0.286 nan 8.310 nan 0.000 0.457 78 L N 0.734 121.928 121.223 -0.047 0.000 2.191 78 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 78 L C 2.740 179.549 176.870 -0.103 0.000 1.103 78 L CA 1.037 55.853 54.840 -0.040 0.000 0.769 78 L CB -0.312 41.792 42.059 0.075 0.000 0.908 78 L HN 0.218 nan 8.230 nan 0.000 0.438 79 R N -0.061 120.371 120.500 -0.112 0.000 2.075 79 R HA -0.072 4.268 4.340 -0.001 0.000 0.226 79 R C 1.998 178.138 176.300 -0.267 0.000 1.114 79 R CA 1.489 57.503 56.100 -0.143 0.000 0.972 79 R CB -0.388 29.851 30.300 -0.101 0.000 0.869 79 R HN 0.536 nan 8.270 nan 0.000 0.437 80 N N 0.673 119.171 118.700 -0.337 0.000 2.104 80 N HA -0.167 4.573 4.740 -0.001 0.000 0.190 80 N C 1.911 176.733 175.510 -1.147 0.000 1.024 80 N CA 0.923 53.589 53.050 -0.640 0.000 0.853 80 N CB -0.105 38.117 38.487 -0.442 0.000 1.008 80 N HN 0.104 nan 8.380 nan 0.000 0.424 81 L N 0.887 121.685 121.223 -0.709 0.000 2.027 81 L HA -0.097 4.242 4.340 -0.001 0.000 0.206 81 L C 2.424 179.133 176.870 -0.268 0.000 1.074 81 L CA 1.056 55.577 54.840 -0.532 0.000 0.745 81 L CB -0.252 41.372 42.059 -0.726 0.000 0.898 81 L HN 0.133 nan 8.230 nan 0.000 0.433 82 R N -0.346 120.012 120.500 -0.237 0.000 2.249 82 R HA -0.139 4.200 4.340 -0.001 0.000 0.230 82 R C 2.072 178.298 176.300 -0.124 0.000 1.121 82 R CA 0.975 56.994 56.100 -0.136 0.000 0.997 82 R CB -0.333 29.881 30.300 -0.144 0.000 0.867 82 R HN 0.465 nan 8.270 nan 0.000 0.465 83 G N -0.808 107.836 108.800 -0.261 0.000 2.441 83 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.212 83 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.212 83 G C 0.772 175.605 174.900 -0.111 0.000 1.164 83 G CA 0.022 44.992 45.100 -0.216 0.000 0.811 83 G HN 0.198 nan 8.290 nan 0.000 0.535 84 Y N 0.029 120.272 120.300 -0.096 0.000 2.200 84 Y HA 0.051 4.600 4.550 -0.001 0.000 0.290 84 Y C 2.240 178.012 175.900 -0.214 0.000 1.137 84 Y CA 0.074 58.055 58.100 -0.198 0.000 1.163 84 Y CB -0.912 37.350 38.460 -0.329 0.000 0.988 84 Y HN 0.241 nan 8.280 nan 0.000 0.518 85 Y N 0.031 120.417 120.300 0.143 0.000 2.529 85 Y HA 0.046 4.596 4.550 -0.001 0.000 0.290 85 Y C 1.067 177.007 175.900 0.067 0.000 1.177 85 Y CA 0.229 58.402 58.100 0.121 0.000 1.305 85 Y CB -0.436 38.123 38.460 0.166 0.000 1.047 85 Y HN 0.154 nan 8.280 nan 0.000 0.522 86 N N 1.119 119.903 118.700 0.139 0.000 2.735 86 N HA -0.243 4.497 4.740 -0.001 0.000 0.248 86 N C -0.827 174.729 175.510 0.077 0.000 1.083 86 N CA 0.564 53.662 53.050 0.079 0.000 0.703 86 N CB -1.213 37.317 38.487 0.071 0.000 1.005 86 N HN 0.473 nan 8.380 nan 0.000 0.550 87 Q N 0.107 119.950 119.800 0.071 0.000 2.293 87 Q HA 0.345 4.685 4.340 -0.001 0.000 0.251 87 Q C 0.583 176.593 176.000 0.017 0.000 0.930 87 Q CA -0.010 55.818 55.803 0.040 0.000 0.893 87 Q CB 0.816 29.521 28.738 -0.055 0.000 1.215 87 Q HN 0.519 nan 8.270 nan 0.000 0.425 88 S N 1.354 117.082 115.700 0.047 0.000 2.614 88 S HA 0.115 4.584 4.470 -0.001 0.000 0.265 88 S C 0.362 174.997 174.600 0.057 0.000 1.303 88 S CA -0.810 57.416 58.200 0.043 0.000 1.000 88 S CB 0.771 64.000 63.200 0.048 0.000 0.935 88 S HN 0.552 nan 8.310 nan 0.000 0.551 89 E N 0.237 120.464 120.200 0.045 0.000 2.365 89 E HA 0.214 4.563 4.350 -0.001 0.000 0.188 89 E C 1.132 177.772 176.600 0.067 0.000 1.102 89 E CA 0.351 56.784 56.400 0.056 0.000 0.927 89 E CB -0.826 28.894 29.700 0.033 0.000 1.073 89 E HN 0.725 nan 8.360 nan 0.000 0.467 90 A N 0.610 123.474 122.820 0.074 0.000 2.178 90 A HA 0.332 4.652 4.320 -0.001 0.000 0.211 90 A C 1.236 178.858 177.584 0.063 0.000 1.157 90 A CA 0.641 52.713 52.037 0.058 0.000 0.780 90 A CB 0.266 19.293 19.000 0.045 0.000 0.828 90 A HN 0.214 nan 8.150 nan 0.000 0.476 91 G N -0.796 108.079 108.800 0.125 0.000 2.482 91 G HA2 0.488 4.447 3.960 -0.001 0.000 0.317 91 G HA3 0.488 4.447 3.960 -0.001 0.000 0.317 91 G C -0.623 174.325 174.900 0.079 0.000 1.241 91 G CA -0.237 44.901 45.100 0.064 0.000 0.967 91 G HN 0.063 nan 8.290 nan 0.000 0.482 92 S N 0.319 115.956 115.700 -0.104 0.000 2.565 92 S HA 0.512 4.982 4.470 -0.001 0.000 0.274 92 S C -0.601 173.810 174.600 -0.315 0.000 1.309 92 S CA -0.155 58.004 58.200 -0.069 0.000 1.043 92 S CB 0.650 63.811 63.200 -0.065 0.000 0.939 92 S HN 0.637 nan 8.310 nan 0.000 0.504 93 H N 0.264 119.336 119.070 0.003 0.000 2.895 93 H HA 0.605 5.160 4.556 -0.001 0.000 0.373 93 H C -0.908 174.453 175.328 0.055 0.000 1.174 93 H CA -0.549 55.482 56.048 -0.027 0.000 1.144 93 H CB 1.114 30.913 29.762 0.061 0.000 1.793 93 H HN 0.418 nan 8.280 nan 0.000 0.551 94 I N 2.812 123.452 120.570 0.117 0.000 2.447 94 I HA 0.306 4.475 4.170 -0.001 0.000 0.287 94 I C -0.670 175.617 176.117 0.284 0.000 1.023 94 I CA -0.366 61.026 61.300 0.153 0.000 1.083 94 I CB 1.671 39.700 38.000 0.047 0.000 1.245 94 I HN 0.328 nan 8.210 nan 0.000 0.434 95 I N 6.070 126.834 120.570 0.324 0.000 2.315 95 I HA 0.316 4.486 4.170 -0.001 0.000 0.291 95 I C -0.215 176.067 176.117 0.275 0.000 1.006 95 I CA -0.337 61.165 61.300 0.336 0.000 1.265 95 I CB 1.217 39.431 38.000 0.357 0.000 1.387 95 I HN 0.543 nan 8.210 nan 0.000 0.475 96 Q N 5.967 125.927 119.800 0.267 0.000 2.309 96 Q HA 0.601 4.941 4.340 -0.001 0.000 0.264 96 Q C -0.711 175.475 176.000 0.309 0.000 1.008 96 Q CA -0.805 55.149 55.803 0.251 0.000 0.853 96 Q CB 2.836 31.694 28.738 0.201 0.000 1.314 96 Q HN 0.458 nan 8.270 nan 0.000 0.448 97 R N 2.820 123.506 120.500 0.310 0.000 2.604 97 R HA 0.552 4.891 4.340 -0.001 0.000 0.281 97 R C -1.656 174.727 176.300 0.140 0.000 1.020 97 R CA -0.502 55.779 56.100 0.300 0.000 0.899 97 R CB 1.419 31.974 30.300 0.426 0.000 1.205 97 R HN 0.792 nan 8.270 nan 0.000 0.450 98 M N 3.154 122.818 119.600 0.107 0.000 2.267 98 M HA 0.454 4.934 4.480 -0.001 0.000 0.289 98 M C -1.740 174.565 176.300 0.007 0.000 1.043 98 M CA -0.979 54.236 55.300 -0.142 0.000 0.928 98 M CB 1.956 34.427 32.600 -0.215 0.000 1.613 98 M HN 0.563 nan 8.290 nan 0.000 0.450 99 Y N 0.303 120.524 120.300 -0.132 0.000 2.609 99 Y HA 1.032 5.582 4.550 -0.001 0.000 0.342 99 Y C -0.361 175.614 175.900 0.125 0.000 1.058 99 Y CA -0.418 57.709 58.100 0.045 0.000 1.055 99 Y CB 1.690 40.185 38.460 0.060 0.000 1.292 99 Y HN 1.175 nan 8.280 nan 0.000 0.476 100 G N -0.659 108.394 108.800 0.421 0.000 2.356 100 G HA2 0.404 4.363 3.960 -0.001 0.000 0.300 100 G HA3 0.404 4.363 3.960 -0.001 0.000 0.300 100 G C -1.698 173.401 174.900 0.333 0.000 1.331 100 G CA -0.576 44.752 45.100 0.381 0.000 0.905 100 G HN 1.531 nan 8.290 nan 0.000 0.587 101 c N -0.404 118.346 118.600 0.250 0.000 2.561 101 c HA 0.887 5.456 4.570 -0.001 0.000 0.319 101 c C -0.830 173.363 174.090 0.171 0.000 1.198 101 c CA -1.279 55.155 56.329 0.176 0.000 1.665 101 c CB 1.241 43.802 42.510 0.086 0.000 2.258 101 c HN 0.712 nan 8.230 nan 0.000 0.493 102 D N 1.634 122.127 120.400 0.155 0.000 2.185 102 D HA 0.725 5.365 4.640 -0.001 0.000 0.247 102 D C -0.393 175.957 176.300 0.084 0.000 1.027 102 D CA -0.175 53.904 54.000 0.131 0.000 0.861 102 D CB 1.370 42.259 40.800 0.149 0.000 1.202 102 D HN 0.593 nan 8.370 nan 0.000 0.453 103 L N 0.722 121.993 121.223 0.079 0.000 2.342 103 L HA 0.651 4.991 4.340 -0.001 0.000 0.271 103 L C 1.059 177.950 176.870 0.035 0.000 1.008 103 L CA -1.125 53.749 54.840 0.057 0.000 0.818 103 L CB 1.947 44.050 42.059 0.072 0.000 1.296 103 L HN 0.389 nan 8.230 nan 0.000 0.427 104 G N 0.691 109.502 108.800 0.018 0.000 2.616 104 G HA2 0.301 4.261 3.960 -0.001 0.000 0.268 104 G HA3 0.301 4.261 3.960 -0.001 0.000 0.268 104 G C -1.930 172.964 174.900 -0.010 0.000 1.213 104 G CA -0.971 44.127 45.100 -0.003 0.000 0.926 104 G HN 0.495 nan 8.290 nan 0.000 0.523 105 P HA 0.010 nan 4.420 nan 0.000 0.261 105 P C -0.171 177.125 177.300 -0.006 0.000 1.297 105 P CA 0.854 63.934 63.100 -0.034 0.000 0.757 105 P CB 0.120 31.792 31.700 -0.046 0.000 1.149 106 D N -3.304 117.097 120.400 0.003 0.000 2.480 106 D HA 0.170 4.809 4.640 -0.001 0.000 0.243 106 D C 1.501 177.805 176.300 0.008 0.000 1.120 106 D CA 0.552 54.553 54.000 0.002 0.000 0.835 106 D CB -0.381 40.416 40.800 -0.004 0.000 1.204 106 D HN 0.143 nan 8.370 nan 0.000 0.513 107 G N 0.121 108.932 108.800 0.019 0.000 2.254 107 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.225 107 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.225 107 G C 0.366 175.269 174.900 0.005 0.000 1.003 107 G CA -0.209 44.901 45.100 0.016 0.000 0.622 107 G HN 0.358 nan 8.290 nan 0.000 0.507 108 R N 0.158 120.659 120.500 0.000 0.000 2.594 108 R HA 0.587 4.926 4.340 -0.001 0.000 0.272 108 R C 0.501 176.801 176.300 0.000 0.000 1.074 108 R CA -0.474 55.622 56.100 -0.006 0.000 1.105 108 R CB 0.528 30.822 30.300 -0.009 0.000 1.008 108 R HN 0.417 nan 8.270 nan 0.000 0.472 109 L N 3.415 124.635 121.223 -0.006 0.000 2.462 109 L HA 0.033 4.373 4.340 -0.001 0.000 0.272 109 L C 0.105 176.974 176.870 -0.003 0.000 1.166 109 L CA 0.428 55.267 54.840 -0.002 0.000 0.880 109 L CB 0.393 42.445 42.059 -0.013 0.000 1.142 109 L HN 0.609 nan 8.230 nan 0.000 0.473 110 L N 5.014 126.242 121.223 0.008 0.000 2.130 110 L HA 0.317 4.657 4.340 -0.001 0.000 0.200 110 L C 1.016 177.879 176.870 -0.011 0.000 1.075 110 L CA 1.184 56.028 54.840 0.006 0.000 0.768 110 L CB -0.480 41.594 42.059 0.025 0.000 0.933 110 L HN 0.926 nan 8.230 nan 0.000 0.451 111 R N -2.669 117.820 120.500 -0.019 0.000 2.741 111 R HA 0.580 4.920 4.340 -0.001 0.000 0.276 111 R C -0.714 175.495 176.300 -0.150 0.000 1.028 111 R CA -0.541 55.498 56.100 -0.102 0.000 0.865 111 R CB 0.442 30.649 30.300 -0.155 0.000 1.268 111 R HN -0.046 nan 8.270 nan 0.000 0.475 112 G N -0.132 108.522 108.800 -0.244 0.000 2.489 112 G HA2 0.662 4.621 3.960 -0.001 0.000 0.327 112 G HA3 0.662 4.621 3.960 -0.001 0.000 0.327 112 G C -1.177 173.457 174.900 -0.443 0.000 1.189 112 G CA -0.529 44.461 45.100 -0.183 0.000 0.962 112 G HN 0.532 nan 8.290 nan 0.000 0.486 113 H N -0.147 119.000 119.070 0.127 0.000 2.894 113 H HA 0.433 4.988 4.556 -0.000 0.000 0.367 113 H C -1.685 173.761 175.328 0.195 0.000 1.144 113 H CA -0.561 55.566 56.048 0.131 0.000 1.180 113 H CB 2.957 32.783 29.762 0.106 0.000 1.758 113 H HN 0.569 nan 8.280 nan 0.000 0.541 114 D N 2.251 122.835 120.400 0.307 0.000 2.365 114 D HA 0.189 4.829 4.640 -0.001 0.000 0.235 114 D C -1.098 175.417 176.300 0.359 0.000 1.368 114 D CA -0.275 53.924 54.000 0.332 0.000 1.001 114 D CB 1.083 42.057 40.800 0.291 0.000 1.364 114 D HN 0.422 nan 8.370 nan 0.000 0.577 115 Q N 1.224 121.222 119.800 0.330 0.000 2.375 115 Q HA 0.802 5.142 4.340 -0.001 0.000 0.271 115 Q C -1.007 175.199 176.000 0.343 0.000 1.074 115 Q CA -0.933 55.065 55.803 0.325 0.000 0.808 115 Q CB 2.424 31.313 28.738 0.252 0.000 1.327 115 Q HN 0.308 nan 8.270 nan 0.000 0.441 116 S N 0.402 116.330 115.700 0.381 0.000 2.570 116 S HA 0.923 5.392 4.470 -0.001 0.000 0.286 116 S C -1.409 173.419 174.600 0.381 0.000 1.099 116 S CA -0.817 57.623 58.200 0.401 0.000 0.913 116 S CB 1.903 65.398 63.200 0.492 0.000 1.085 116 S HN 0.674 nan 8.310 nan 0.000 0.480 117 A N 1.413 124.435 122.820 0.336 0.000 2.515 117 A HA 0.785 5.104 4.320 -0.001 0.000 0.298 117 A C -2.179 175.582 177.584 0.296 0.000 1.059 117 A CA -0.536 51.688 52.037 0.311 0.000 0.698 117 A CB 1.281 20.420 19.000 0.232 0.000 1.289 117 A HN 0.728 nan 8.150 nan 0.000 0.404 118 Y N 1.145 121.502 120.300 0.094 0.000 2.350 118 Y HA 0.442 4.992 4.550 -0.000 0.000 0.338 118 Y C -0.184 175.729 175.900 0.020 0.000 0.961 118 Y CA -1.020 57.081 58.100 0.002 0.000 1.100 118 Y CB 1.248 39.634 38.460 -0.123 0.000 1.179 118 Y HN 0.892 nan 8.280 nan 0.000 0.454 119 D N 4.214 124.410 120.400 -0.340 0.000 2.737 119 D HA -0.192 4.447 4.640 -0.001 0.000 0.233 119 D C 1.185 177.411 176.300 -0.123 0.000 1.155 119 D CA 1.961 55.769 54.000 -0.320 0.000 0.667 119 D CB -1.166 39.340 40.800 -0.490 0.000 1.060 119 D HN 1.233 nan 8.370 nan 0.000 0.427 120 G N -0.929 107.857 108.800 -0.024 0.000 2.176 120 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.253 120 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.253 120 G C 0.268 175.199 174.900 0.052 0.000 0.979 120 G CA 0.642 45.752 45.100 0.017 0.000 0.641 120 G HN 0.483 nan 8.290 nan 0.000 0.530 121 K N 0.659 121.107 120.400 0.079 0.000 2.259 121 K HA 0.411 4.731 4.320 -0.001 0.000 0.252 121 K C -0.731 175.985 176.600 0.192 0.000 0.936 121 K CA -1.072 55.284 56.287 0.114 0.000 0.810 121 K CB 1.160 33.718 32.500 0.098 0.000 1.143 121 K HN 0.050 nan 8.250 nan 0.000 0.427 122 D N 1.487 121.994 120.400 0.179 0.000 2.571 122 D HA -0.131 4.509 4.640 -0.001 0.000 0.231 122 D C -0.024 176.449 176.300 0.288 0.000 1.133 122 D CA 0.933 55.062 54.000 0.214 0.000 0.862 122 D CB 0.363 41.258 40.800 0.158 0.000 1.179 122 D HN 0.490 nan 8.370 nan 0.000 0.474 123 Y N 2.360 122.762 120.300 0.170 0.000 3.011 123 Y HA 0.401 4.951 4.550 -0.001 0.000 0.231 123 Y C -0.114 175.853 175.900 0.111 0.000 0.983 123 Y CA -0.111 58.086 58.100 0.162 0.000 1.429 123 Y CB 0.579 39.159 38.460 0.200 0.000 1.491 123 Y HN 0.416 nan 8.280 nan 0.000 0.444 124 I N 0.977 121.650 120.570 0.173 0.000 2.802 124 I HA 0.699 4.869 4.170 -0.001 0.000 0.298 124 I C -1.790 174.526 176.117 0.331 0.000 1.176 124 I CA -1.024 60.333 61.300 0.095 0.000 1.025 124 I CB 2.136 40.057 38.000 -0.132 0.000 1.243 124 I HN 0.218 nan 8.210 nan 0.000 0.424 125 A N 6.192 129.245 122.820 0.388 0.000 2.455 125 A HA 0.639 4.958 4.320 -0.001 0.000 0.300 125 A C -1.656 176.218 177.584 0.482 0.000 1.040 125 A CA -0.512 51.780 52.037 0.425 0.000 0.697 125 A CB 1.583 20.747 19.000 0.273 0.000 1.265 125 A HN 0.615 nan 8.150 nan 0.000 0.407 126 L N 1.915 123.371 121.223 0.389 0.000 2.456 126 L HA 0.266 4.606 4.340 -0.001 0.000 0.272 126 L C 0.219 177.070 176.870 -0.031 0.000 1.189 126 L CA 0.233 55.048 54.840 -0.042 0.000 0.846 126 L CB 0.093 42.035 42.059 -0.195 0.000 1.111 126 L HN 0.756 nan 8.230 nan 0.000 0.475 127 N N 2.307 120.926 118.700 -0.135 0.000 2.379 127 N HA 0.046 4.786 4.740 -0.001 0.000 0.260 127 N C 0.642 176.099 175.510 -0.089 0.000 1.254 127 N CA -0.253 52.753 53.050 -0.072 0.000 0.958 127 N CB 0.338 38.779 38.487 -0.076 0.000 1.208 127 N HN 0.693 nan 8.380 nan 0.000 0.532 128 E N -0.053 120.111 120.200 -0.059 0.000 2.204 128 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 128 E C 0.277 176.828 176.600 -0.082 0.000 0.990 128 E CA 1.159 57.518 56.400 -0.068 0.000 0.821 128 E CB 0.071 29.746 29.700 -0.041 0.000 0.750 128 E HN 0.583 nan 8.360 nan 0.000 0.477 129 D N 0.094 120.443 120.400 -0.085 0.000 2.317 129 D HA -0.164 4.476 4.640 -0.001 0.000 0.211 129 D C 1.131 177.363 176.300 -0.113 0.000 0.966 129 D CA 0.516 54.465 54.000 -0.086 0.000 0.876 129 D CB -0.285 40.470 40.800 -0.075 0.000 0.927 129 D HN 0.380 nan 8.370 nan 0.000 0.519 130 L N -0.747 120.381 121.223 -0.158 0.000 4.291 130 L HA -0.230 4.110 4.340 -0.001 0.000 0.413 130 L C 0.529 177.264 176.870 -0.226 0.000 1.162 130 L CA 0.635 55.356 54.840 -0.198 0.000 0.961 130 L CB -2.456 39.526 42.059 -0.128 0.000 2.095 130 L HN 0.081 nan 8.230 nan 0.000 0.838 131 S N -1.946 113.618 115.700 -0.228 0.000 2.559 131 S HA 0.230 4.700 4.470 -0.001 0.000 0.226 131 S C 0.564 175.011 174.600 -0.255 0.000 1.030 131 S CA 0.405 58.490 58.200 -0.191 0.000 0.956 131 S CB 1.021 64.159 63.200 -0.104 0.000 0.900 131 S HN 0.624 nan 8.310 nan 0.000 0.510 132 S N -0.054 115.426 115.700 -0.366 0.000 2.651 132 S HA 0.777 5.247 4.470 -0.001 0.000 0.279 132 S C -1.905 172.412 174.600 -0.473 0.000 1.148 132 S CA -1.071 56.934 58.200 -0.325 0.000 0.837 132 S CB 0.986 64.129 63.200 -0.096 0.000 1.138 132 S HN 0.369 nan 8.310 nan 0.000 0.478 133 W N 0.252 121.594 121.300 0.069 0.000 2.761 133 W HA 0.611 5.271 4.660 -0.000 0.000 0.340 133 W C -0.500 176.039 176.519 0.033 0.000 1.072 133 W CA -0.596 56.796 57.345 0.080 0.000 1.215 133 W CB 1.922 31.447 29.460 0.109 0.000 1.420 133 W HN 0.548 nan 8.180 nan 0.000 0.519 134 T N 2.601 117.318 114.554 0.272 0.000 2.749 134 T HA 0.623 4.973 4.350 -0.001 0.000 0.287 134 T C -0.120 174.642 174.700 0.103 0.000 0.970 134 T CA -0.381 61.807 62.100 0.148 0.000 0.980 134 T CB 0.653 69.588 68.868 0.112 0.000 0.924 134 T HN 0.491 nan 8.240 nan 0.000 0.456 135 A N 2.232 125.058 122.820 0.011 0.000 2.306 135 A HA 0.788 5.108 4.320 -0.001 0.000 0.314 135 A C 1.219 178.752 177.584 -0.086 0.000 1.164 135 A CA -0.501 51.466 52.037 -0.117 0.000 0.822 135 A CB 0.669 19.547 19.000 -0.203 0.000 1.130 135 A HN 0.924 nan 8.150 nan 0.000 0.496 136 A N 1.795 124.549 122.820 -0.110 0.000 1.878 136 A HA 0.303 4.623 4.320 -0.001 0.000 0.213 136 A C 0.752 178.329 177.584 -0.012 0.000 1.192 136 A CA 1.688 53.714 52.037 -0.018 0.000 0.619 136 A CB -0.275 18.754 19.000 0.049 0.000 0.837 136 A HN 0.897 nan 8.150 nan 0.000 0.446 137 D N -3.453 116.921 120.400 -0.043 0.000 2.714 137 D HA 0.310 4.950 4.640 -0.001 0.000 0.278 137 D C 0.772 177.004 176.300 -0.112 0.000 1.102 137 D CA 0.341 54.332 54.000 -0.016 0.000 1.108 137 D CB 0.024 40.889 40.800 0.108 0.000 1.444 137 D HN 0.033 nan 8.370 nan 0.000 0.568 138 T N -3.293 111.201 114.554 -0.100 0.000 2.962 138 T HA 0.022 4.372 4.350 -0.001 0.000 0.270 138 T C 1.836 176.373 174.700 -0.272 0.000 1.088 138 T CA 1.081 63.083 62.100 -0.163 0.000 1.127 138 T CB -0.574 68.223 68.868 -0.118 0.000 0.883 138 T HN 0.529 nan 8.240 nan 0.000 0.493 139 A N 1.834 124.470 122.820 -0.307 0.000 1.898 139 A HA 0.389 4.709 4.320 -0.001 0.000 0.216 139 A C 2.749 180.062 177.584 -0.452 0.000 1.181 139 A CA 1.520 53.288 52.037 -0.447 0.000 0.620 139 A CB -1.261 17.336 19.000 -0.672 0.000 0.819 139 A HN 0.720 nan 8.150 nan 0.000 0.442 140 A N -1.247 121.277 122.820 -0.495 0.000 2.119 140 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 140 A C 2.005 179.228 177.584 -0.602 0.000 1.153 140 A CA 1.422 52.929 52.037 -0.883 0.000 0.692 140 A CB -0.383 17.837 19.000 -1.300 0.000 0.799 140 A HN 0.630 nan 8.150 nan 0.000 0.458 141 Q N -0.634 118.905 119.800 -0.434 0.000 2.297 141 Q HA 0.019 4.358 4.340 -0.001 0.000 0.204 141 Q C 1.653 177.437 176.000 -0.359 0.000 0.962 141 Q CA 0.930 56.536 55.803 -0.329 0.000 0.879 141 Q CB -0.174 28.427 28.738 -0.229 0.000 0.947 141 Q HN 0.790 nan 8.270 nan 0.000 0.462 142 I N -0.594 119.691 120.570 -0.474 0.000 2.353 142 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 142 I C 2.022 177.831 176.117 -0.513 0.000 1.119 142 I CA 1.009 62.003 61.300 -0.510 0.000 1.417 142 I CB -0.279 37.254 38.000 -0.779 0.000 1.078 142 I HN 0.114 nan 8.210 nan 0.000 0.421 143 T N 0.034 114.216 114.554 -0.620 0.000 2.708 143 T HA -0.274 4.075 4.350 -0.001 0.000 0.266 143 T C 1.880 176.064 174.700 -0.861 0.000 1.037 143 T CA 1.471 63.119 62.100 -0.753 0.000 1.146 143 T CB -0.292 68.092 68.868 -0.807 0.000 0.865 143 T HN 0.382 nan 8.240 nan 0.000 0.435 144 Q N 0.595 120.003 119.800 -0.654 0.000 2.096 144 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 144 Q C 2.502 178.368 176.000 -0.223 0.000 0.982 144 Q CA 1.377 56.910 55.803 -0.449 0.000 0.850 144 Q CB -0.015 28.574 28.738 -0.249 0.000 0.901 144 Q HN 0.458 nan 8.270 nan 0.000 0.422 145 R N -0.026 120.352 120.500 -0.204 0.000 2.096 145 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 145 R C 2.339 178.601 176.300 -0.063 0.000 1.127 145 R CA 1.469 57.507 56.100 -0.103 0.000 0.968 145 R CB -0.041 30.189 30.300 -0.115 0.000 0.861 145 R HN 0.151 nan 8.270 nan 0.000 0.440 146 K N -0.525 119.803 120.400 -0.120 0.000 2.057 146 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 146 K C 1.746 178.437 176.600 0.151 0.000 1.049 146 K CA 1.276 57.553 56.287 -0.016 0.000 0.931 146 K CB -0.053 32.410 32.500 -0.061 0.000 0.714 146 K HN 0.214 nan 8.250 nan 0.000 0.440 147 W N 1.640 122.846 121.300 -0.158 0.000 2.467 147 W HA -0.011 4.649 4.660 -0.000 0.000 0.275 147 W C 1.664 178.205 176.519 0.036 0.000 1.239 147 W CA 0.414 57.675 57.345 -0.140 0.000 1.266 147 W CB -0.493 28.692 29.460 -0.457 0.000 1.112 147 W HN 0.210 nan 8.180 nan 0.000 0.576 148 E N 0.045 120.398 120.200 0.255 0.000 2.046 148 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 148 E C 2.376 179.061 176.600 0.142 0.000 0.982 148 E CA 1.254 57.790 56.400 0.227 0.000 0.800 148 E CB -0.437 29.367 29.700 0.174 0.000 0.756 148 E HN 0.062 nan 8.360 nan 0.000 0.449 149 A N 1.328 124.208 122.820 0.100 0.000 1.940 149 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 149 A C 2.224 179.848 177.584 0.067 0.000 1.176 149 A CA 1.800 53.877 52.037 0.066 0.000 0.631 149 A CB -0.414 18.613 19.000 0.043 0.000 0.814 149 A HN 0.272 nan 8.150 nan 0.000 0.446 150 A N -1.961 120.912 122.820 0.088 0.000 2.308 150 A HA 0.414 4.734 4.320 -0.001 0.000 0.217 150 A C 0.960 178.582 177.584 0.062 0.000 1.216 150 A CA 0.272 52.347 52.037 0.063 0.000 0.864 150 A CB -0.188 18.847 19.000 0.059 0.000 0.902 150 A HN 0.442 nan 8.150 nan 0.000 0.499 151 R N -1.291 119.270 120.500 0.101 0.000 3.188 151 R HA -0.153 4.186 4.340 -0.001 0.000 0.247 151 R C 0.497 176.851 176.300 0.091 0.000 0.918 151 R CA 0.421 56.584 56.100 0.105 0.000 0.629 151 R CB -2.126 28.210 30.300 0.060 0.000 1.087 151 R HN 0.312 nan 8.270 nan 0.000 0.462 152 V N -0.811 119.185 119.914 0.136 0.000 2.719 152 V HA -0.161 3.959 4.120 -0.001 0.000 0.252 152 V C 2.488 178.663 176.094 0.135 0.000 1.065 152 V CA 1.893 64.219 62.300 0.043 0.000 1.086 152 V CB -0.161 31.532 31.823 -0.217 0.000 0.700 152 V HN 0.700 nan 8.190 nan 0.000 0.467 153 A N 0.088 123.068 122.820 0.267 0.000 2.076 153 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 153 A C 2.165 179.734 177.584 -0.026 0.000 1.160 153 A CA 1.822 53.871 52.037 0.020 0.000 0.653 153 A CB -0.368 18.538 19.000 -0.157 0.000 0.801 153 A HN 0.647 nan 8.150 nan 0.000 0.455 154 E N -0.514 119.693 120.200 0.012 0.000 2.028 154 E HA -0.231 4.119 4.350 -0.001 0.000 0.191 154 E C 2.266 178.864 176.600 -0.003 0.000 0.988 154 E CA 1.354 57.753 56.400 -0.001 0.000 0.799 154 E CB -0.242 29.462 29.700 0.008 0.000 0.755 154 E HN 0.752 nan 8.360 nan 0.000 0.447 155 Q N 0.578 120.372 119.800 -0.010 0.000 2.077 155 Q HA -0.186 4.154 4.340 -0.001 0.000 0.206 155 Q C 2.365 178.366 176.000 0.001 0.000 0.989 155 Q CA 1.256 57.046 55.803 -0.022 0.000 0.853 155 Q CB -0.141 28.554 28.738 -0.073 0.000 0.907 155 Q HN 0.274 nan 8.270 nan 0.000 0.418 156 L N -0.075 121.140 121.223 -0.013 0.000 2.027 156 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 156 L C 2.656 179.570 176.870 0.074 0.000 1.074 156 L CA 1.172 56.023 54.840 0.019 0.000 0.745 156 L CB -0.380 41.669 42.059 -0.016 0.000 0.898 156 L HN 0.173 nan 8.230 nan 0.000 0.433 157 R N 0.203 120.709 120.500 0.011 0.000 2.127 157 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 157 R C 2.200 178.517 176.300 0.028 0.000 1.134 157 R CA 1.397 57.499 56.100 0.003 0.000 0.975 157 R CB -0.194 30.087 30.300 -0.032 0.000 0.865 157 R HN 0.374 nan 8.270 nan 0.000 0.447 158 A N -0.375 122.472 122.820 0.044 0.000 2.015 158 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 158 A C 1.814 179.456 177.584 0.097 0.000 1.163 158 A CA 0.982 53.051 52.037 0.053 0.000 0.646 158 A CB -0.496 18.532 19.000 0.047 0.000 0.806 158 A HN 0.601 nan 8.150 nan 0.000 0.448 159 Y N 0.154 120.459 120.300 0.008 0.000 2.177 159 Y HA 0.060 4.609 4.550 -0.000 0.000 0.291 159 Y C 1.887 177.833 175.900 0.078 0.000 1.117 159 Y CA 1.467 59.593 58.100 0.044 0.000 1.114 159 Y CB -0.286 38.181 38.460 0.012 0.000 1.017 159 Y HN 0.153 nan 8.280 nan 0.000 0.505 160 L N 0.239 121.507 121.223 0.076 0.000 2.046 160 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 160 L C 1.964 178.799 176.870 -0.058 0.000 1.077 160 L CA 1.842 56.684 54.840 0.002 0.000 0.747 160 L CB -0.454 41.668 42.059 0.106 0.000 0.896 160 L HN 0.297 nan 8.230 nan 0.000 0.432 161 E N -0.737 119.440 120.200 -0.037 0.000 2.474 161 E HA 0.034 4.384 4.350 -0.001 0.000 0.194 161 E C 1.546 178.116 176.600 -0.050 0.000 1.041 161 E CA 0.409 56.784 56.400 -0.041 0.000 0.874 161 E CB 0.405 30.088 29.700 -0.029 0.000 0.914 161 E HN 0.535 nan 8.360 nan 0.000 0.498 162 G N 0.594 109.357 108.800 -0.062 0.000 2.463 162 G HA2 0.052 4.011 3.960 -0.001 0.000 0.211 162 G HA3 0.052 4.011 3.960 -0.001 0.000 0.211 162 G C 1.188 176.051 174.900 -0.063 0.000 1.881 162 G CA -0.327 44.745 45.100 -0.047 0.000 0.722 162 G HN -0.027 nan 8.290 nan 0.000 0.709 163 L N 0.408 121.607 121.223 -0.041 0.000 2.046 163 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 163 L C 2.975 179.831 176.870 -0.025 0.000 1.077 163 L CA 1.061 55.940 54.840 0.065 0.000 0.747 163 L CB -0.449 41.744 42.059 0.224 0.000 0.896 163 L HN 0.467 nan 8.230 nan 0.000 0.432 164 c N -0.532 117.797 118.600 -0.452 0.000 2.401 164 c HA -0.157 4.413 4.570 -0.001 0.000 0.276 164 c C 2.784 176.827 174.090 -0.078 0.000 1.233 164 c CA 1.038 57.132 56.329 -0.391 0.000 1.753 164 c CB -0.460 41.688 42.510 -0.603 0.000 2.029 164 c HN 0.363 nan 8.230 nan 0.000 0.478 165 V N 0.445 120.304 119.914 -0.091 0.000 2.270 165 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 165 V C 2.423 178.473 176.094 -0.074 0.000 1.043 165 V CA 2.433 64.700 62.300 -0.055 0.000 1.014 165 V CB -0.953 30.835 31.823 -0.058 0.000 0.645 165 V HN 0.659 nan 8.190 nan 0.000 0.447 166 E N -0.943 119.195 120.200 -0.104 0.000 2.058 166 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 166 E C 2.040 178.463 176.600 -0.295 0.000 0.997 166 E CA 2.151 58.429 56.400 -0.203 0.000 0.801 166 E CB -0.267 29.285 29.700 -0.248 0.000 0.746 166 E HN 0.667 nan 8.360 nan 0.000 0.450 167 W N 0.201 121.366 121.300 -0.225 0.000 2.381 167 W HA -0.097 4.563 4.660 -0.000 0.000 0.301 167 W C 2.211 178.328 176.519 -0.671 0.000 1.205 167 W CA 0.436 57.521 57.345 -0.432 0.000 1.285 167 W CB -0.348 28.935 29.460 -0.296 0.000 1.133 167 W HN 0.223 nan 8.180 nan 0.000 0.521 168 L N 1.083 122.245 121.223 -0.103 0.000 2.012 168 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 168 L C 2.332 179.127 176.870 -0.125 0.000 1.073 168 L CA 1.954 56.765 54.840 -0.048 0.000 0.748 168 L CB -0.855 41.236 42.059 0.053 0.000 0.891 168 L HN -0.078 nan 8.230 nan 0.000 0.431 169 R N -0.884 119.530 120.500 -0.143 0.000 2.083 169 R HA -0.216 4.124 4.340 -0.001 0.000 0.237 169 R C 2.436 178.623 176.300 -0.189 0.000 1.137 169 R CA 1.842 57.850 56.100 -0.153 0.000 0.951 169 R CB -0.450 29.765 30.300 -0.141 0.000 0.851 169 R HN 0.397 nan 8.270 nan 0.000 0.434 170 R N -0.043 120.302 120.500 -0.257 0.000 2.083 170 R HA -0.210 4.130 4.340 -0.001 0.000 0.237 170 R C 1.784 178.023 176.300 -0.101 0.000 1.137 170 R CA 1.795 57.755 56.100 -0.233 0.000 0.951 170 R CB -0.404 29.674 30.300 -0.370 0.000 0.851 170 R HN 0.197 nan 8.270 nan 0.000 0.434 171 Y N 0.901 121.146 120.300 -0.092 0.000 2.181 171 Y HA -0.141 4.408 4.550 -0.000 0.000 0.288 171 Y C 2.178 177.753 175.900 -0.542 0.000 1.146 171 Y CA 0.898 58.832 58.100 -0.276 0.000 1.164 171 Y CB -0.710 37.561 38.460 -0.315 0.000 0.982 171 Y HN 0.063 nan 8.280 nan 0.000 0.515 172 L N -0.423 120.640 121.223 -0.266 0.000 2.083 172 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 172 L C 2.463 179.155 176.870 -0.296 0.000 1.083 172 L CA 1.736 56.359 54.840 -0.363 0.000 0.752 172 L CB -0.377 41.491 42.059 -0.319 0.000 0.899 172 L HN 0.143 nan 8.230 nan 0.000 0.433 173 E N 0.481 120.560 120.200 -0.203 0.000 2.033 173 E HA -0.165 4.184 4.350 -0.001 0.000 0.189 173 E C 1.936 178.459 176.600 -0.128 0.000 0.979 173 E CA 1.107 57.420 56.400 -0.145 0.000 0.802 173 E CB -0.080 29.555 29.700 -0.108 0.000 0.763 173 E HN 0.236 nan 8.360 nan 0.000 0.449 174 N N -0.136 118.505 118.700 -0.097 0.000 2.184 174 N HA -0.119 4.620 4.740 -0.001 0.000 0.190 174 N C 0.913 176.400 175.510 -0.039 0.000 1.011 174 N CA 1.573 54.615 53.050 -0.013 0.000 0.867 174 N CB -0.277 38.279 38.487 0.115 0.000 0.993 174 N HN 0.282 nan 8.380 nan 0.000 0.433 175 G N 0.150 108.778 108.800 -0.286 0.000 4.432 175 G HA2 0.093 4.053 3.960 -0.001 0.000 0.294 175 G HA3 0.093 4.053 3.960 -0.001 0.000 0.294 175 G C 0.982 175.668 174.900 -0.357 0.000 1.141 175 G CA -0.300 44.573 45.100 -0.378 0.000 0.895 175 G HN 0.299 nan 8.290 nan 0.000 0.548 176 K N 0.162 120.425 120.400 -0.228 0.000 2.160 176 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 176 K C 1.334 177.879 176.600 -0.092 0.000 1.047 176 K CA 1.454 57.639 56.287 -0.170 0.000 0.930 176 K CB 0.055 32.488 32.500 -0.113 0.000 0.720 176 K HN 0.312 nan 8.250 nan 0.000 0.450 177 E N 0.517 120.684 120.200 -0.055 0.000 2.502 177 E HA -0.045 4.305 4.350 -0.001 0.000 0.194 177 E C 1.141 177.749 176.600 0.014 0.000 1.062 177 E CA 1.232 57.630 56.400 -0.005 0.000 0.867 177 E CB 0.398 30.105 29.700 0.011 0.000 0.888 177 E HN 0.662 nan 8.360 nan 0.000 0.510 178 T N -3.328 111.220 114.554 -0.010 0.000 2.958 178 T HA 0.184 4.534 4.350 -0.001 0.000 0.256 178 T C 1.554 176.257 174.700 0.006 0.000 0.983 178 T CA -0.256 61.851 62.100 0.011 0.000 0.924 178 T CB 0.057 68.961 68.868 0.060 0.000 1.136 178 T HN 0.012 nan 8.240 nan 0.000 0.506 179 L N -0.040 121.143 121.223 -0.067 0.000 2.463 179 L HA 0.374 4.714 4.340 -0.001 0.000 0.219 179 L C 2.539 179.445 176.870 0.060 0.000 1.088 179 L CA 0.493 55.312 54.840 -0.035 0.000 0.849 179 L CB -0.087 41.773 42.059 -0.332 0.000 1.012 179 L HN 0.204 nan 8.230 nan 0.000 0.468 180 Q N -0.649 119.166 119.800 0.025 0.000 2.316 180 Q HA 0.146 4.486 4.340 -0.001 0.000 0.235 180 Q C 0.676 176.762 176.000 0.144 0.000 0.863 180 Q CA -0.115 55.753 55.803 0.108 0.000 0.939 180 Q CB 1.142 29.876 28.738 -0.006 0.000 1.108 180 Q HN 0.197 nan 8.270 nan 0.000 0.522 181 R N 1.176 121.748 120.500 0.120 0.000 2.265 181 R HA 0.543 4.883 4.340 -0.001 0.000 0.319 181 R C -1.212 175.205 176.300 0.194 0.000 1.006 181 R CA -0.093 56.083 56.100 0.127 0.000 0.880 181 R CB 0.999 31.353 30.300 0.090 0.000 1.077 181 R HN -0.004 nan 8.270 nan 0.000 0.454 182 A N 3.901 126.840 122.820 0.199 0.000 2.301 182 A HA 0.242 4.562 4.320 -0.001 0.000 0.312 182 A C -0.945 176.818 177.584 0.299 0.000 1.182 182 A CA -0.687 51.518 52.037 0.280 0.000 0.826 182 A CB 0.899 20.015 19.000 0.194 0.000 1.134 182 A HN 0.773 nan 8.150 nan 0.000 0.501 183 D N 3.598 124.234 120.400 0.394 0.000 2.325 183 D HA 0.371 5.011 4.640 -0.001 0.000 0.251 183 D C -2.123 174.391 176.300 0.356 0.000 1.196 183 D CA -0.627 53.570 54.000 0.329 0.000 0.866 183 D CB 1.032 42.021 40.800 0.316 0.000 1.101 183 D HN 0.300 nan 8.370 nan 0.000 0.476 184 P HA 0.205 nan 4.420 nan 0.000 0.274 184 P C -2.652 174.690 177.300 0.070 0.000 1.237 184 P CA -1.545 61.656 63.100 0.167 0.000 0.793 184 P CB 0.263 32.052 31.700 0.150 0.000 0.977 185 P HA 0.122 nan 4.420 nan 0.000 0.272 185 P C -0.405 176.948 177.300 0.088 0.000 1.223 185 P CA -0.077 63.037 63.100 0.023 0.000 0.784 185 P CB 0.669 32.254 31.700 -0.191 0.000 0.923 186 K N 2.201 122.693 120.400 0.153 0.000 2.300 186 K HA 0.269 4.588 4.320 -0.001 0.000 0.264 186 K C -0.389 176.326 176.600 0.192 0.000 1.083 186 K CA -0.328 56.049 56.287 0.150 0.000 0.958 186 K CB 0.006 32.596 32.500 0.149 0.000 1.318 186 K HN 0.494 nan 8.250 nan 0.000 0.448 187 T N 1.740 116.384 114.554 0.150 0.000 2.867 187 T HA 0.442 4.792 4.350 -0.001 0.000 0.282 187 T C -0.253 174.581 174.700 0.224 0.000 1.000 187 T CA -0.670 61.518 62.100 0.147 0.000 1.042 187 T CB 1.203 70.100 68.868 0.048 0.000 0.973 187 T HN 0.771 nan 8.240 nan 0.000 0.465 188 H N -0.715 118.453 119.070 0.164 0.000 2.960 188 H HA 0.653 5.209 4.556 -0.001 0.000 0.323 188 H C -2.110 173.381 175.328 0.271 0.000 1.326 188 H CA -1.087 55.062 56.048 0.168 0.000 1.124 188 H CB 1.226 31.062 29.762 0.124 0.000 1.853 188 H HN 0.546 nan 8.280 nan 0.000 0.536 189 V N 1.910 122.034 119.914 0.350 0.000 2.487 189 V HA 0.352 4.471 4.120 -0.001 0.000 0.298 189 V C 0.240 176.684 176.094 0.584 0.000 1.028 189 V CA -0.413 62.134 62.300 0.412 0.000 0.860 189 V CB 1.526 33.629 31.823 0.468 0.000 0.991 189 V HN 1.002 nan 8.190 nan 0.000 0.427 190 T N 0.680 115.548 114.554 0.523 0.000 2.902 190 T HA 0.523 4.873 4.350 -0.001 0.000 0.283 190 T C -0.569 174.297 174.700 0.277 0.000 1.009 190 T CA -0.592 61.791 62.100 0.471 0.000 1.051 190 T CB 1.654 70.780 68.868 0.430 0.000 0.999 190 T HN 0.711 nan 8.240 nan 0.000 0.474 191 H N 1.207 120.324 119.070 0.078 0.000 2.489 191 H HA 0.431 4.986 4.556 -0.001 0.000 0.343 191 H C -1.573 173.750 175.328 -0.008 0.000 1.086 191 H CA -0.434 55.449 56.048 -0.274 0.000 1.198 191 H CB 1.198 30.410 29.762 -0.916 0.000 1.490 191 H HN 0.842 nan 8.280 nan 0.000 0.504 192 H N 5.402 124.152 119.070 -0.533 0.000 3.181 192 H HA 0.293 4.849 4.556 -0.000 0.000 0.331 192 H C -2.657 172.453 175.328 -0.365 0.000 0.988 192 H CA -1.596 54.284 56.048 -0.279 0.000 1.449 192 H CB 1.646 31.315 29.762 -0.155 0.000 1.749 192 H HN 0.502 nan 8.280 nan 0.000 0.501 193 P HA 0.007 nan 4.420 nan 0.000 0.268 193 P C 0.276 177.434 177.300 -0.235 0.000 1.205 193 P CA -0.016 62.918 63.100 -0.276 0.000 0.771 193 P CB 1.009 32.603 31.700 -0.176 0.000 0.858 194 V N -0.665 119.145 119.914 -0.172 0.000 3.337 194 V HA 0.363 4.483 4.120 -0.001 0.000 0.307 194 V C 0.222 176.261 176.094 -0.092 0.000 1.505 194 V CA 0.337 62.565 62.300 -0.120 0.000 1.072 194 V CB -0.473 31.286 31.823 -0.107 0.000 0.929 194 V HN 0.645 nan 8.190 nan 0.000 0.455 195 S N -1.308 114.340 115.700 -0.087 0.000 2.815 195 S HA 0.462 4.932 4.470 -0.001 0.000 0.296 195 S C -0.399 174.192 174.600 -0.014 0.000 1.224 195 S CA 0.131 58.300 58.200 -0.051 0.000 0.938 195 S CB 1.427 64.588 63.200 -0.066 0.000 1.285 195 S HN 0.015 nan 8.310 nan 0.000 0.549 196 D N 0.848 121.279 120.400 0.053 0.000 2.366 196 D HA 0.173 4.813 4.640 -0.001 0.000 0.205 196 D C 0.097 176.551 176.300 0.258 0.000 1.022 196 D CA 0.945 55.016 54.000 0.118 0.000 0.868 196 D CB -0.012 40.854 40.800 0.109 0.000 0.953 196 D HN 0.719 nan 8.370 nan 0.000 0.514 197 H N -1.013 118.027 119.070 -0.050 0.000 3.080 197 H HA 0.521 5.076 4.556 -0.001 0.000 0.211 197 H C -0.940 174.349 175.328 -0.066 0.000 1.359 197 H CA -0.454 55.564 56.048 -0.050 0.000 1.322 197 H CB -0.769 28.974 29.762 -0.033 0.000 2.164 197 H HN -0.061 nan 8.280 nan 0.000 0.526 198 E N 1.034 121.181 120.200 -0.088 0.000 2.406 198 E HA 0.638 4.988 4.350 -0.001 0.000 0.297 198 E C -1.569 174.923 176.600 -0.180 0.000 0.917 198 E CA -0.536 55.776 56.400 -0.148 0.000 0.795 198 E CB 1.982 31.578 29.700 -0.173 0.000 1.285 198 E HN 0.566 nan 8.360 nan 0.000 0.400 199 A N 2.409 125.079 122.820 -0.250 0.000 2.386 199 A HA 0.781 5.101 4.320 -0.001 0.000 0.308 199 A C -0.515 176.802 177.584 -0.445 0.000 1.128 199 A CA -0.631 51.187 52.037 -0.365 0.000 0.789 199 A CB 1.744 20.447 19.000 -0.497 0.000 1.325 199 A HN 0.444 nan 8.150 nan 0.000 0.437 200 T N 1.596 115.876 114.554 -0.457 0.000 2.806 200 T HA 0.516 4.866 4.350 -0.001 0.000 0.290 200 T C -0.371 174.033 174.700 -0.492 0.000 0.966 200 T CA 0.025 61.879 62.100 -0.410 0.000 1.060 200 T CB 0.233 68.942 68.868 -0.267 0.000 0.927 200 T HN 0.388 nan 8.240 nan 0.000 0.485 201 L N 3.668 124.590 121.223 -0.501 0.000 2.295 201 L HA 0.484 4.824 4.340 -0.001 0.000 0.281 201 L C 0.398 177.186 176.870 -0.137 0.000 1.018 201 L CA -0.634 53.974 54.840 -0.387 0.000 0.841 201 L CB 1.127 42.830 42.059 -0.593 0.000 1.218 201 L HN 0.448 nan 8.230 nan 0.000 0.424 202 R N 2.746 123.256 120.500 0.016 0.000 2.294 202 R HA 0.366 4.706 4.340 -0.001 0.000 0.319 202 R C -0.938 175.458 176.300 0.160 0.000 0.984 202 R CA -0.406 55.693 56.100 -0.002 0.000 0.861 202 R CB 1.452 31.483 30.300 -0.448 0.000 1.104 202 R HN 0.629 nan 8.270 nan 0.000 0.451 203 c N 7.272 126.011 118.600 0.232 0.000 2.223 203 c HA 0.460 5.030 4.570 -0.001 0.000 0.324 203 c C -0.679 173.381 174.090 -0.050 0.000 1.196 203 c CA -0.821 55.539 56.329 0.052 0.000 1.628 203 c CB -0.986 41.370 42.510 -0.257 0.000 2.229 203 c HN 0.856 nan 8.230 nan 0.000 0.486 204 W N 4.230 125.450 121.300 -0.134 0.000 2.313 204 W HA 0.564 5.224 4.660 -0.001 0.000 0.328 204 W C 0.203 176.706 176.519 -0.028 0.000 1.197 204 W CA -0.277 57.020 57.345 -0.080 0.000 1.235 204 W CB 1.010 30.264 29.460 -0.342 0.000 1.158 204 W HN 0.863 nan 8.180 nan 0.000 0.578 205 A N 3.923 126.961 122.820 0.363 0.000 2.414 205 A HA 0.817 5.137 4.320 -0.001 0.000 0.286 205 A C -1.534 176.350 177.584 0.499 0.000 1.073 205 A CA -0.596 51.608 52.037 0.278 0.000 0.727 205 A CB 0.448 19.469 19.000 0.035 0.000 1.215 205 A HN 0.640 nan 8.150 nan 0.000 0.430 206 L N 1.115 122.609 121.223 0.452 0.000 2.393 206 L HA 0.779 5.119 4.340 -0.001 0.000 0.260 206 L C 1.025 178.086 176.870 0.318 0.000 1.002 206 L CA -0.338 54.738 54.840 0.393 0.000 0.818 206 L CB 2.197 44.431 42.059 0.292 0.000 1.369 206 L HN 1.358 nan 8.230 nan 0.000 0.412 207 G N 1.764 110.660 108.800 0.161 0.000 2.272 207 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.280 207 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.280 207 G C -0.511 174.489 174.900 0.166 0.000 1.067 207 G CA 0.559 45.717 45.100 0.096 0.000 0.902 207 G HN 0.580 nan 8.290 nan 0.000 0.500 208 F N -1.529 118.498 119.950 0.128 0.000 2.538 208 F HA 0.879 5.405 4.527 -0.001 0.000 0.325 208 F C -0.426 175.586 175.800 0.353 0.000 1.066 208 F CA -2.794 55.253 58.000 0.079 0.000 0.946 208 F CB 1.494 40.329 39.000 -0.276 0.000 1.199 208 F HN 0.156 nan 8.300 nan 0.000 0.473 209 Y N 3.388 123.948 120.300 0.434 0.000 2.479 209 Y HA 0.561 5.111 4.550 -0.001 0.000 0.338 209 Y C -2.813 173.392 175.900 0.508 0.000 1.055 209 Y CA -2.306 56.071 58.100 0.462 0.000 1.023 209 Y CB 2.577 41.238 38.460 0.335 0.000 1.287 209 Y HN 0.520 nan 8.280 nan 0.000 0.447 210 P HA 0.206 nan 4.420 nan 0.000 0.307 210 P C -0.104 177.110 177.300 -0.144 0.000 1.306 210 P CA 0.307 62.999 63.100 -0.680 0.000 0.742 210 P CB 0.727 32.001 31.700 -0.711 0.000 1.349 211 A N -1.443 121.034 122.820 -0.573 0.000 2.121 211 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 211 A C 1.126 178.704 177.584 -0.010 0.000 1.154 211 A CA 0.907 52.622 52.037 -0.537 0.000 0.679 211 A CB -1.192 17.235 19.000 -0.956 0.000 0.795 211 A HN 0.524 nan 8.150 nan 0.000 0.458 212 E N 0.072 120.242 120.200 -0.050 0.000 2.383 212 E HA 0.384 4.734 4.350 -0.001 0.000 0.257 212 E C -0.692 175.939 176.600 0.052 0.000 1.079 212 E CA 0.463 56.841 56.400 -0.037 0.000 0.934 212 E CB -0.188 29.443 29.700 -0.115 0.000 0.978 212 E HN 0.429 nan 8.360 nan 0.000 0.462 213 I N 3.159 123.722 120.570 -0.012 0.000 2.775 213 I HA 0.314 4.484 4.170 -0.001 0.000 0.295 213 I C -1.278 174.780 176.117 -0.098 0.000 1.287 213 I CA -0.321 60.922 61.300 -0.095 0.000 1.029 213 I CB 2.228 39.993 38.000 -0.393 0.000 1.282 213 I HN 0.340 nan 8.210 nan 0.000 0.426 214 T N 7.337 121.831 114.554 -0.100 0.000 2.792 214 T HA 0.590 4.940 4.350 -0.001 0.000 0.280 214 T C -0.719 173.922 174.700 -0.099 0.000 0.990 214 T CA -0.417 61.634 62.100 -0.082 0.000 0.960 214 T CB 1.094 69.926 68.868 -0.060 0.000 0.939 214 T HN 0.278 nan 8.240 nan 0.000 0.439 215 L N 4.019 125.184 121.223 -0.097 0.000 2.356 215 L HA 0.692 5.031 4.340 -0.001 0.000 0.277 215 L C 0.192 177.001 176.870 -0.100 0.000 0.996 215 L CA -0.792 53.974 54.840 -0.123 0.000 0.822 215 L CB 1.858 43.838 42.059 -0.130 0.000 1.256 215 L HN 0.756 nan 8.230 nan 0.000 0.413 216 T N -2.259 112.222 114.554 -0.121 0.000 2.909 216 T HA 0.544 4.894 4.350 -0.001 0.000 0.299 216 T C -1.199 173.455 174.700 -0.078 0.000 1.073 216 T CA -0.755 61.316 62.100 -0.049 0.000 0.999 216 T CB 1.458 70.312 68.868 -0.024 0.000 1.098 216 T HN 0.363 nan 8.240 nan 0.000 0.477 217 W N 0.915 122.288 121.300 0.123 0.000 2.551 217 W HA 0.610 5.270 4.660 -0.000 0.000 0.330 217 W C 0.136 176.727 176.519 0.120 0.000 1.063 217 W CA -0.568 56.882 57.345 0.173 0.000 1.222 217 W CB 1.766 31.342 29.460 0.193 0.000 1.349 217 W HN 0.587 nan 8.180 nan 0.000 0.536 218 Q N 2.989 123.065 119.800 0.461 0.000 2.305 218 Q HA 0.397 4.737 4.340 -0.001 0.000 0.271 218 Q C -0.834 175.189 176.000 0.037 0.000 1.046 218 Q CA -1.150 54.767 55.803 0.191 0.000 0.798 218 Q CB 3.128 31.955 28.738 0.147 0.000 1.286 218 Q HN 0.381 nan 8.270 nan 0.000 0.435 219 R N 2.207 122.589 120.500 -0.196 0.000 2.494 219 R HA 0.187 4.527 4.340 -0.001 0.000 0.305 219 R C -0.647 175.554 176.300 -0.166 0.000 0.959 219 R CA -0.021 55.841 56.100 -0.396 0.000 0.864 219 R CB 0.728 30.551 30.300 -0.794 0.000 1.159 219 R HN 0.745 nan 8.270 nan 0.000 0.446 220 D N 2.695 123.038 120.400 -0.095 0.000 2.808 220 D HA -0.224 4.415 4.640 -0.001 0.000 0.195 220 D C 0.666 176.960 176.300 -0.010 0.000 1.057 220 D CA 2.110 56.089 54.000 -0.035 0.000 1.026 220 D CB -0.792 39.983 40.800 -0.042 0.000 1.115 220 D HN 0.963 nan 8.370 nan 0.000 0.421 221 G N 0.393 109.187 108.800 -0.011 0.000 2.234 221 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.153 221 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.153 221 G C -0.228 174.654 174.900 -0.030 0.000 1.013 221 G CA 0.258 45.356 45.100 -0.003 0.000 0.712 221 G HN 0.419 nan 8.290 nan 0.000 0.491 222 E N 1.156 121.333 120.200 -0.039 0.000 2.183 222 E HA 0.352 4.702 4.350 -0.001 0.000 0.271 222 E C -1.009 175.571 176.600 -0.034 0.000 0.919 222 E CA -0.719 55.657 56.400 -0.041 0.000 0.781 222 E CB 0.959 30.636 29.700 -0.038 0.000 1.140 222 E HN 0.165 nan 8.360 nan 0.000 0.402 223 D N 3.307 123.689 120.400 -0.030 0.000 2.458 223 D HA -0.016 4.624 4.640 -0.001 0.000 0.243 223 D C 0.031 176.352 176.300 0.035 0.000 1.146 223 D CA 0.289 54.289 54.000 0.000 0.000 0.877 223 D CB 0.977 41.766 40.800 -0.018 0.000 1.176 223 D HN 0.340 nan 8.370 nan 0.000 0.461 224 Q N 1.430 121.288 119.800 0.097 0.000 2.642 224 Q HA 0.009 4.349 4.340 -0.001 0.000 0.319 224 Q C 1.367 177.434 176.000 0.110 0.000 1.030 224 Q CA -0.010 55.862 55.803 0.114 0.000 0.943 224 Q CB -0.371 28.484 28.738 0.196 0.000 1.323 224 Q HN 0.543 nan 8.270 nan 0.000 0.419 225 T N -3.590 111.006 114.554 0.069 0.000 2.996 225 T HA -0.219 4.131 4.350 -0.001 0.000 0.271 225 T C 1.591 176.320 174.700 0.048 0.000 1.126 225 T CA 1.252 63.384 62.100 0.055 0.000 1.103 225 T CB 0.246 69.130 68.868 0.026 0.000 0.870 225 T HN 0.163 nan 8.240 nan 0.000 0.528 226 Q N 1.017 120.846 119.800 0.047 0.000 2.287 226 Q HA 0.085 4.424 4.340 -0.001 0.000 0.201 226 Q C 0.942 176.965 176.000 0.039 0.000 0.946 226 Q CA 0.903 56.727 55.803 0.035 0.000 0.868 226 Q CB 0.477 29.230 28.738 0.025 0.000 0.967 226 Q HN 0.494 nan 8.270 nan 0.000 0.516 227 D N 0.534 120.964 120.400 0.051 0.000 2.561 227 D HA 0.110 4.750 4.640 -0.001 0.000 0.232 227 D C -0.729 175.598 176.300 0.045 0.000 1.198 227 D CA 0.171 54.193 54.000 0.037 0.000 0.826 227 D CB 0.550 41.368 40.800 0.029 0.000 0.992 227 D HN 0.074 nan 8.370 nan 0.000 0.490 228 T N 0.520 115.122 114.554 0.081 0.000 2.786 228 T HA 0.205 4.554 4.350 -0.001 0.000 0.283 228 T C 0.022 174.787 174.700 0.109 0.000 0.992 228 T CA -0.655 61.524 62.100 0.131 0.000 0.954 228 T CB 2.416 71.417 68.868 0.221 0.000 0.934 228 T HN -0.002 nan 8.240 nan 0.000 0.440 229 E N 2.773 123.051 120.200 0.131 0.000 2.194 229 E HA 0.401 4.750 4.350 -0.001 0.000 0.284 229 E C -1.228 175.445 176.600 0.121 0.000 1.035 229 E CA -0.656 55.821 56.400 0.127 0.000 0.836 229 E CB 0.505 30.316 29.700 0.185 0.000 1.070 229 E HN 0.356 nan 8.360 nan 0.000 0.401 230 L N 6.859 128.065 121.223 -0.028 0.000 2.415 230 L HA 0.260 4.600 4.340 -0.001 0.000 0.268 230 L C -0.789 175.910 176.870 -0.285 0.000 0.984 230 L CA -0.813 53.947 54.840 -0.133 0.000 0.853 230 L CB 1.397 43.428 42.059 -0.047 0.000 1.215 230 L HN 0.400 nan 8.230 nan 0.000 0.419 231 V N 1.076 120.634 119.914 -0.592 0.000 3.185 231 V HA 0.393 4.513 4.120 -0.001 0.000 0.305 231 V C 0.573 176.472 176.094 -0.325 0.000 1.090 231 V CA -0.731 61.230 62.300 -0.564 0.000 1.107 231 V CB 0.472 31.727 31.823 -0.946 0.000 1.061 231 V HN 0.763 nan 8.190 nan 0.000 0.480 232 E N 0.984 121.053 120.200 -0.218 0.000 2.373 232 E HA 0.160 4.509 4.350 -0.001 0.000 0.267 232 E C 0.000 176.549 176.600 -0.086 0.000 1.032 232 E CA -0.079 56.249 56.400 -0.120 0.000 0.889 232 E CB 0.818 30.472 29.700 -0.077 0.000 0.984 232 E HN 0.867 nan 8.360 nan 0.000 0.425 233 T N 4.293 118.836 114.554 -0.018 0.000 2.867 233 T HA 0.069 4.419 4.350 -0.001 0.000 0.297 233 T C 0.311 175.081 174.700 0.118 0.000 0.989 233 T CA 0.247 62.395 62.100 0.080 0.000 1.159 233 T CB 0.022 68.949 68.868 0.098 0.000 0.928 233 T HN 0.382 nan 8.240 nan 0.000 0.538 234 R N 2.964 123.561 120.500 0.162 0.000 2.686 234 R HA 0.561 4.900 4.340 -0.001 0.000 0.286 234 R C -3.238 173.147 176.300 0.143 0.000 0.969 234 R CA -2.564 53.618 56.100 0.136 0.000 0.898 234 R CB 1.285 31.624 30.300 0.065 0.000 1.183 234 R HN 0.256 nan 8.270 nan 0.000 0.456 235 P HA 0.040 nan 4.420 nan 0.000 0.271 235 P C 0.064 177.250 177.300 -0.189 0.000 1.220 235 P CA -0.042 62.910 63.100 -0.246 0.000 0.768 235 P CB 1.539 33.121 31.700 -0.196 0.000 0.848 236 A N 3.507 126.168 122.820 -0.266 0.000 2.066 236 A HA 0.233 4.553 4.320 -0.001 0.000 0.218 236 A C 1.703 179.211 177.584 -0.128 0.000 1.157 236 A CA 1.405 53.356 52.037 -0.143 0.000 0.670 236 A CB -1.239 17.682 19.000 -0.132 0.000 0.804 236 A HN 0.692 nan 8.150 nan 0.000 0.453 237 G N -0.272 108.421 108.800 -0.179 0.000 2.176 237 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.232 237 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.232 237 G C -0.055 174.768 174.900 -0.128 0.000 0.986 237 G CA 0.627 45.648 45.100 -0.132 0.000 0.643 237 G HN 0.963 nan 8.290 nan 0.000 0.522 238 D N -1.120 119.190 120.400 -0.149 0.000 2.891 238 D HA 0.444 5.084 4.640 -0.001 0.000 0.332 238 D C 1.073 177.286 176.300 -0.145 0.000 1.369 238 D CA -0.895 53.032 54.000 -0.122 0.000 0.827 238 D CB 0.093 40.842 40.800 -0.085 0.000 1.141 238 D HN 0.110 nan 8.370 nan 0.000 0.464 239 R N -0.182 120.201 120.500 -0.194 0.000 3.875 239 R HA -0.147 4.193 4.340 -0.001 0.000 0.321 239 R C -0.605 175.577 176.300 -0.196 0.000 1.196 239 R CA 1.419 57.400 56.100 -0.199 0.000 0.868 239 R CB -2.704 27.501 30.300 -0.159 0.000 1.333 239 R HN 0.659 nan 8.270 nan 0.000 0.522 240 T N -3.968 110.405 114.554 -0.303 0.000 2.887 240 T HA 0.830 5.180 4.350 -0.001 0.000 0.292 240 T C -0.123 174.220 174.700 -0.595 0.000 1.087 240 T CA -0.807 61.150 62.100 -0.237 0.000 1.009 240 T CB 2.161 70.967 68.868 -0.104 0.000 1.203 240 T HN 0.031 nan 8.240 nan 0.000 0.518 241 F N -0.147 119.511 119.950 -0.487 0.000 2.631 241 F HA 0.690 5.216 4.527 -0.001 0.000 0.328 241 F C 0.297 175.646 175.800 -0.752 0.000 1.067 241 F CA -0.926 56.690 58.000 -0.639 0.000 0.969 241 F CB 2.401 40.961 39.000 -0.734 0.000 1.332 241 F HN 0.569 nan 8.300 nan 0.000 0.490 242 Q N 1.110 120.883 119.800 -0.044 0.000 2.389 242 Q HA 0.610 4.950 4.340 -0.001 0.000 0.277 242 Q C -1.416 174.806 176.000 0.371 0.000 1.082 242 Q CA -1.233 54.725 55.803 0.258 0.000 0.810 242 Q CB 3.771 32.653 28.738 0.239 0.000 1.374 242 Q HN 0.534 nan 8.270 nan 0.000 0.422 243 K N 1.626 122.277 120.400 0.418 0.000 2.568 243 K HA 0.499 4.819 4.320 -0.001 0.000 0.273 243 K C -1.958 174.710 176.600 0.114 0.000 0.951 243 K CA -0.598 55.773 56.287 0.140 0.000 0.854 243 K CB 1.916 34.495 32.500 0.133 0.000 1.424 243 K HN 0.734 nan 8.250 nan 0.000 0.427 244 W N 0.725 121.960 121.300 -0.108 0.000 3.083 244 W HA 0.811 5.471 4.660 -0.000 0.000 0.333 244 W C -1.884 174.528 176.519 -0.178 0.000 1.217 244 W CA -1.141 56.041 57.345 -0.272 0.000 1.170 244 W CB 1.369 30.378 29.460 -0.751 0.000 1.437 244 W HN 0.666 nan 8.180 nan 0.000 0.557 245 A N 1.487 124.509 122.820 0.338 0.000 2.359 245 A HA 0.821 5.141 4.320 -0.001 0.000 0.303 245 A C -1.178 176.813 177.584 0.679 0.000 1.066 245 A CA -0.542 51.734 52.037 0.399 0.000 0.730 245 A CB 1.078 20.178 19.000 0.167 0.000 1.211 245 A HN 1.157 nan 8.150 nan 0.000 0.439 246 A N 1.424 124.582 122.820 0.564 0.000 2.374 246 A HA 0.857 5.177 4.320 -0.001 0.000 0.317 246 A C -0.924 176.663 177.584 0.004 0.000 1.094 246 A CA -0.677 51.507 52.037 0.245 0.000 0.765 246 A CB 1.638 20.662 19.000 0.041 0.000 1.268 246 A HN 2.015 nan 8.150 nan 0.000 0.438 247 V N 2.422 122.122 119.914 -0.357 0.000 2.888 247 V HA 0.567 4.687 4.120 -0.001 0.000 0.309 247 V C -1.126 174.692 176.094 -0.460 0.000 1.114 247 V CA -0.492 61.546 62.300 -0.436 0.000 0.940 247 V CB 2.288 33.715 31.823 -0.660 0.000 1.021 247 V HN 0.805 nan 8.190 nan 0.000 0.426 248 V N 6.946 126.666 119.914 -0.324 0.000 2.385 248 V HA 0.471 4.591 4.120 -0.001 0.000 0.269 248 V C 0.097 175.974 176.094 -0.361 0.000 1.043 248 V CA -0.141 61.971 62.300 -0.312 0.000 0.906 248 V CB 1.155 32.860 31.823 -0.197 0.000 0.995 248 V HN 0.850 nan 8.190 nan 0.000 0.467 249 V N 3.999 123.636 119.914 -0.462 0.000 2.667 249 V HA 0.722 4.842 4.120 -0.001 0.000 0.308 249 V C -2.751 173.177 176.094 -0.277 0.000 1.048 249 V CA -3.056 58.949 62.300 -0.492 0.000 0.928 249 V CB 1.813 33.124 31.823 -0.854 0.000 1.004 249 V HN 0.623 nan 8.190 nan 0.000 0.444 250 P HA 0.225 nan 4.420 nan 0.000 0.271 250 P C 0.034 177.300 177.300 -0.058 0.000 1.226 250 P CA 0.341 63.387 63.100 -0.090 0.000 0.765 250 P CB 0.538 32.219 31.700 -0.031 0.000 0.835 251 S N 2.755 118.438 115.700 -0.029 0.000 2.558 251 S HA 0.260 4.729 4.470 -0.001 0.000 0.293 251 S C 1.637 176.260 174.600 0.039 0.000 1.292 251 S CA 1.303 59.511 58.200 0.013 0.000 1.063 251 S CB -0.611 62.623 63.200 0.058 0.000 0.831 251 S HN 0.911 nan 8.310 nan 0.000 0.499 252 G N 2.766 111.591 108.800 0.043 0.000 2.162 252 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.260 252 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.260 252 G C 0.050 174.998 174.900 0.079 0.000 0.976 252 G CA 0.375 45.513 45.100 0.064 0.000 0.655 252 G HN 0.717 nan 8.290 nan 0.000 0.533 253 E N -0.597 119.645 120.200 0.070 0.000 2.995 253 E HA 0.282 4.632 4.350 -0.001 0.000 0.203 253 E C 1.241 177.921 176.600 0.133 0.000 0.980 253 E CA -0.105 56.359 56.400 0.108 0.000 1.172 253 E CB 0.360 30.123 29.700 0.105 0.000 1.088 253 E HN 0.460 nan 8.360 nan 0.000 0.463 254 E N 0.866 121.137 120.200 0.118 0.000 2.047 254 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 254 E C 1.464 178.239 176.600 0.293 0.000 0.987 254 E CA 1.002 57.483 56.400 0.135 0.000 0.799 254 E CB 0.145 29.964 29.700 0.198 0.000 0.752 254 E HN 0.145 nan 8.360 nan 0.000 0.449 255 Q N 0.298 120.272 119.800 0.291 0.000 2.466 255 Q HA 0.029 4.369 4.340 -0.001 0.000 0.210 255 Q C 1.242 177.388 176.000 0.242 0.000 0.961 255 Q CA 0.427 56.394 55.803 0.273 0.000 0.953 255 Q CB 0.149 29.012 28.738 0.209 0.000 1.011 255 Q HN 0.264 nan 8.270 nan 0.000 0.516 256 R N -0.814 119.855 120.500 0.283 0.000 2.246 256 R HA 0.052 4.391 4.340 -0.001 0.000 0.199 256 R C -0.039 176.362 176.300 0.168 0.000 0.984 256 R CA 0.365 56.583 56.100 0.196 0.000 1.015 256 R CB 0.321 30.715 30.300 0.157 0.000 0.930 256 R HN 0.094 nan 8.270 nan 0.000 0.475 257 Y N 0.554 120.956 120.300 0.170 0.000 2.342 257 Y HA 0.266 4.815 4.550 -0.001 0.000 0.334 257 Y C 0.401 176.550 175.900 0.415 0.000 1.067 257 Y CA -0.841 57.414 58.100 0.259 0.000 1.128 257 Y CB 1.810 40.336 38.460 0.110 0.000 1.200 257 Y HN -0.121 nan 8.280 nan 0.000 0.464 258 T N -0.568 114.343 114.554 0.594 0.000 2.881 258 T HA 0.403 4.752 4.350 -0.001 0.000 0.290 258 T C -0.793 174.016 174.700 0.182 0.000 1.000 258 T CA -0.829 61.481 62.100 0.350 0.000 0.978 258 T CB 0.784 69.740 68.868 0.147 0.000 0.997 258 T HN 0.766 nan 8.240 nan 0.000 0.443 259 c N 3.560 121.964 118.600 -0.326 0.000 2.463 259 c HA 0.675 5.244 4.570 -0.001 0.000 0.380 259 c C -0.533 173.266 174.090 -0.485 0.000 1.264 259 c CA -0.038 55.860 56.329 -0.718 0.000 2.161 259 c CB -1.012 40.902 42.510 -0.993 0.000 2.515 259 c HN 1.027 nan 8.230 nan 0.000 0.565 260 H N 2.334 121.233 119.070 -0.284 0.000 2.609 260 H HA 0.586 5.141 4.556 -0.001 0.000 0.344 260 H C -0.630 174.601 175.328 -0.162 0.000 1.040 260 H CA -0.359 55.594 56.048 -0.159 0.000 1.216 260 H CB 1.593 31.295 29.762 -0.099 0.000 1.529 260 H HN 0.474 nan 8.280 nan 0.000 0.519 261 V N 3.831 123.720 119.914 -0.043 0.000 2.409 261 V HA 0.336 4.456 4.120 -0.001 0.000 0.291 261 V C -0.412 175.664 176.094 -0.030 0.000 1.020 261 V CA -0.762 61.496 62.300 -0.071 0.000 0.848 261 V CB 1.527 33.290 31.823 -0.099 0.000 0.990 261 V HN 0.748 nan 8.190 nan 0.000 0.430 262 Q N 3.318 123.096 119.800 -0.036 0.000 2.325 262 Q HA 0.643 4.983 4.340 -0.001 0.000 0.270 262 Q C -1.265 174.738 176.000 0.005 0.000 1.020 262 Q CA -0.598 55.196 55.803 -0.016 0.000 0.785 262 Q CB 2.507 31.230 28.738 -0.026 0.000 1.259 262 Q HN 0.902 nan 8.270 nan 0.000 0.452 263 H N 0.211 119.225 119.070 -0.094 0.000 3.086 263 H HA 0.066 4.622 4.556 -0.000 0.000 0.353 263 H C 0.220 175.523 175.328 -0.043 0.000 1.134 263 H CA -0.301 55.689 56.048 -0.097 0.000 1.248 263 H CB 1.521 31.192 29.762 -0.151 0.000 1.878 263 H HN 0.709 nan 8.280 nan 0.000 0.527 264 E N 2.685 122.490 120.200 -0.657 0.000 2.108 264 E HA -0.218 4.131 4.350 -0.001 0.000 0.203 264 E C 1.693 178.214 176.600 -0.133 0.000 1.022 264 E CA 1.993 58.165 56.400 -0.380 0.000 0.823 264 E CB -0.378 29.066 29.700 -0.426 0.000 0.744 264 E HN 0.853 nan 8.360 nan 0.000 0.456 265 G N 0.356 109.173 108.800 0.029 0.000 2.509 265 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.218 265 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.218 265 G C 0.615 175.623 174.900 0.180 0.000 1.124 265 G CA 0.030 45.269 45.100 0.230 0.000 0.776 265 G HN 0.099 nan 8.290 nan 0.000 0.547 266 L N 0.878 122.202 121.223 0.167 0.000 2.281 266 L HA 0.236 4.576 4.340 -0.001 0.000 0.285 266 L C -1.206 175.695 176.870 0.051 0.000 1.074 266 L CA -1.694 53.204 54.840 0.097 0.000 0.817 266 L CB 1.820 43.929 42.059 0.084 0.000 1.168 266 L HN -0.059 nan 8.230 nan 0.000 0.434 267 P HA -0.110 nan 4.420 nan 0.000 0.218 267 P C -0.271 177.040 177.300 0.018 0.000 1.149 267 P CA 1.164 64.279 63.100 0.026 0.000 0.817 267 P CB 0.208 31.924 31.700 0.027 0.000 0.785 268 K N -1.326 119.086 120.400 0.020 0.000 2.498 268 K HA 0.435 4.755 4.320 -0.001 0.000 0.254 268 K C -2.985 173.625 176.600 0.017 0.000 0.933 268 K CA -2.443 53.853 56.287 0.015 0.000 0.806 268 K CB 1.368 33.877 32.500 0.014 0.000 1.301 268 K HN -0.356 nan 8.250 nan 0.000 0.432 269 P HA -0.096 nan 4.420 nan 0.000 0.258 269 P C -0.840 176.468 177.300 0.014 0.000 1.172 269 P CA -0.008 63.103 63.100 0.019 0.000 0.762 269 P CB 0.278 31.998 31.700 0.032 0.000 0.764 270 L N 3.807 125.025 121.223 -0.007 0.000 2.334 270 L HA 0.304 4.644 4.340 -0.001 0.000 0.277 270 L C 0.609 177.417 176.870 -0.103 0.000 1.075 270 L CA 0.439 55.257 54.840 -0.037 0.000 0.804 270 L CB 1.217 43.255 42.059 -0.034 0.000 1.174 270 L HN 0.311 nan 8.230 nan 0.000 0.438 271 T N 4.935 119.408 114.554 -0.135 0.000 2.797 271 T HA 0.636 4.985 4.350 -0.001 0.000 0.279 271 T C -0.222 174.371 174.700 -0.178 0.000 0.991 271 T CA -0.347 61.586 62.100 -0.278 0.000 0.979 271 T CB 1.590 70.312 68.868 -0.244 0.000 0.943 271 T HN 0.324 nan 8.240 nan 0.000 0.444 272 L N 2.819 123.919 121.223 -0.204 0.000 2.388 272 L HA 0.666 5.006 4.340 -0.001 0.000 0.264 272 L C -0.106 176.772 176.870 0.013 0.000 0.998 272 L CA -0.937 53.860 54.840 -0.072 0.000 0.817 272 L CB 2.381 44.410 42.059 -0.050 0.000 1.338 272 L HN 0.440 nan 8.230 nan 0.000 0.414 273 R N 0.383 120.947 120.500 0.108 0.000 2.919 273 R HA 0.312 4.652 4.340 -0.001 0.000 0.260 273 R C -1.483 175.002 176.300 0.308 0.000 1.067 273 R CA -0.752 55.495 56.100 0.245 0.000 1.003 273 R CB 1.771 32.190 30.300 0.197 0.000 1.192 273 R HN 0.498 nan 8.270 nan 0.000 0.488 274 W N 2.198 123.636 121.300 0.230 0.000 2.210 274 W HA 0.029 4.688 4.660 -0.001 0.000 0.330 274 W C -0.206 176.394 176.519 0.135 0.000 1.334 274 W CA 0.172 57.637 57.345 0.201 0.000 1.227 274 W CB 0.563 30.153 29.460 0.216 0.000 1.178 274 W HN 0.286 nan 8.180 nan 0.000 0.560 275 E N 7.980 127.760 120.200 -0.700 0.000 2.073 275 E HA 0.262 4.611 4.350 -0.001 0.000 0.269 275 E C -2.061 173.794 176.600 -1.242 0.000 0.917 275 E CA -1.915 54.058 56.400 -0.711 0.000 0.757 275 E CB 0.810 30.331 29.700 -0.299 0.000 1.111 275 E HN 0.266 nan 8.360 nan 0.000 0.410 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.438 63.100 -1.104 0.000 0.800 276 P CB 0.000 31.319 31.700 -0.635 0.000 0.726