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 2ayh_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTGGSFFEPF NSYNSGTWEK ADGYSNGGVF NcTWRANNVN FTNDGKLKLG DATA SEQUENCE LTSSAYNKFD cAEYRSTNIY GYGLYEVSMK PAKNTGIVSS FFTYTGPAHG DATA SEQUENCE TQWDEIDIEF LGKDTTKVQF NYYTNGVGGH EKVISLGFDA SKGFHTYAFD DATA SEQUENCE WQPGYIKWYV DGVLKHTATA NIPSTPGKIM MNLWNGTGVD DWLGSYNGAN DATA SEQUENCE PLYAEYDWVK YTSN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 2 T N -0.970 113.548 114.554 -0.060 0.000 3.210 2 T HA 0.627 4.968 4.350 -0.014 0.000 0.290 2 T C 0.967 175.588 174.700 -0.132 0.000 1.229 2 T CA -0.000 62.023 62.100 -0.127 0.000 0.920 2 T CB -0.218 68.545 68.868 -0.175 0.000 2.279 2 T HN 0.621 nan 8.240 nan 0.000 0.552 3 G N -0.116 108.482 108.800 -0.337 0.000 2.474 3 G HA2 0.429 4.380 3.960 -0.014 0.000 0.233 3 G HA3 0.429 4.380 3.960 -0.014 0.000 0.233 3 G C 0.432 175.456 174.900 0.207 0.000 1.278 3 G CA -0.239 44.680 45.100 -0.302 0.000 0.861 3 G HN 0.877 nan 8.290 nan 0.000 0.567 4 G N 0.095 109.065 108.800 0.282 0.000 2.528 4 G HA2 0.453 4.405 3.960 -0.014 0.000 0.289 4 G HA3 0.453 4.405 3.960 -0.014 0.000 0.289 4 G C 0.398 175.625 174.900 0.546 0.000 1.192 4 G CA -0.292 45.011 45.100 0.338 0.000 0.921 4 G HN 0.783 nan 8.290 nan 0.000 0.512 5 S N -0.581 115.295 115.700 0.293 0.000 2.563 5 S HA 0.421 4.883 4.470 -0.014 0.000 0.284 5 S C -0.417 174.357 174.600 0.290 0.000 1.331 5 S CA 0.382 58.655 58.200 0.122 0.000 1.047 5 S CB 0.035 63.173 63.200 -0.103 0.000 0.859 5 S HN 0.733 nan 8.310 nan 0.000 0.514 6 F N -0.102 119.917 119.950 0.115 0.000 2.713 6 F HA 0.780 5.299 4.527 -0.013 0.000 0.311 6 F C -1.691 174.208 175.800 0.165 0.000 1.141 6 F CA -1.759 56.308 58.000 0.111 0.000 0.939 6 F CB 1.056 40.107 39.000 0.085 0.000 1.325 6 F HN 0.392 nan 8.300 nan 0.000 0.453 7 F N 2.369 122.408 119.950 0.148 0.000 2.518 7 F HA 0.662 5.181 4.527 -0.014 0.000 0.323 7 F C -1.119 174.818 175.800 0.227 0.000 1.129 7 F CA -0.743 57.278 58.000 0.034 0.000 0.920 7 F CB 1.725 40.671 39.000 -0.090 0.000 1.160 7 F HN 0.698 nan 8.300 nan 0.000 0.440 8 E N 8.412 128.345 120.200 -0.446 0.000 2.141 8 E HA 0.494 4.836 4.350 -0.014 0.000 0.259 8 E C -2.574 173.461 176.600 -0.943 0.000 0.883 8 E CA -2.573 53.545 56.400 -0.470 0.000 0.744 8 E CB 1.644 31.314 29.700 -0.050 0.000 1.150 8 E HN 0.298 nan 8.360 nan 0.000 0.420 9 P HA 0.184 nan 4.420 nan 0.000 0.261 9 P C -0.561 176.651 177.300 -0.148 0.000 1.268 9 P CA -0.242 62.601 63.100 -0.428 0.000 0.833 9 P CB -0.085 31.513 31.700 -0.170 0.000 1.231 10 F N -0.630 119.282 119.950 -0.063 0.000 3.080 10 F HA -0.192 4.325 4.527 -0.015 0.000 0.292 10 F C 1.029 176.785 175.800 -0.073 0.000 0.891 10 F CA 0.239 58.186 58.000 -0.088 0.000 1.086 10 F CB -3.150 35.813 39.000 -0.062 0.000 1.095 10 F HN 0.038 nan 8.300 nan 0.000 0.633 11 N N -0.119 118.603 118.700 0.037 0.000 2.405 11 N HA 0.104 4.836 4.740 -0.014 0.000 0.175 11 N C 0.570 176.096 175.510 0.026 0.000 1.051 11 N CA 1.174 54.250 53.050 0.043 0.000 0.899 11 N CB 0.453 38.958 38.487 0.029 0.000 1.000 11 N HN 0.511 nan 8.380 nan 0.000 0.451 12 S N -1.390 114.305 115.700 -0.009 0.000 2.587 12 S HA 0.334 4.795 4.470 -0.014 0.000 0.269 12 S C -1.545 173.042 174.600 -0.023 0.000 1.154 12 S CA -0.982 57.220 58.200 0.003 0.000 0.824 12 S CB 1.700 64.916 63.200 0.026 0.000 1.118 12 S HN 0.134 nan 8.310 nan 0.000 0.462 13 Y N 1.982 122.221 120.300 -0.101 0.000 2.330 13 Y HA 0.735 5.276 4.550 -0.016 0.000 0.336 13 Y C -0.568 175.354 175.900 0.036 0.000 1.036 13 Y CA -0.244 57.817 58.100 -0.065 0.000 1.125 13 Y CB 1.210 39.649 38.460 -0.034 0.000 1.194 13 Y HN 0.893 nan 8.280 nan 0.000 0.469 14 N N 2.186 120.408 118.700 -0.797 0.000 2.262 14 N HA 0.401 5.133 4.740 -0.014 0.000 0.295 14 N C -1.405 173.641 175.510 -0.773 0.000 1.161 14 N CA -0.565 52.160 53.050 -0.542 0.000 0.767 14 N CB 2.140 40.498 38.487 -0.215 0.000 1.499 14 N HN 0.654 nan 8.380 nan 0.000 0.476 15 S N -0.267 115.245 115.700 -0.314 0.000 2.584 15 S HA 0.460 4.921 4.470 -0.014 0.000 0.270 15 S C 0.977 175.481 174.600 -0.159 0.000 1.346 15 S CA 0.430 58.547 58.200 -0.137 0.000 1.018 15 S CB 0.598 63.810 63.200 0.020 0.000 0.899 15 S HN 0.897 nan 8.310 nan 0.000 0.542 16 G N 0.401 109.139 108.800 -0.103 0.000 2.149 16 G HA2 -0.247 3.705 3.960 -0.014 0.000 0.235 16 G HA3 -0.247 3.705 3.960 -0.014 0.000 0.235 16 G C 0.423 175.182 174.900 -0.236 0.000 1.018 16 G CA 0.705 45.722 45.100 -0.137 0.000 0.728 16 G HN 1.019 nan 8.290 nan 0.000 0.508 17 T N -5.129 109.260 114.554 -0.276 0.000 3.250 17 T HA 0.432 4.774 4.350 -0.014 0.000 0.265 17 T C 0.609 174.866 174.700 -0.740 0.000 0.973 17 T CA 0.692 62.464 62.100 -0.547 0.000 1.040 17 T CB 0.799 69.364 68.868 -0.505 0.000 1.167 17 T HN 0.634 nan 8.240 nan 0.000 0.471 18 W N 1.776 122.986 121.300 -0.151 0.000 3.029 18 W HA 0.700 5.353 4.660 -0.011 0.000 0.339 18 W C -1.133 175.296 176.519 -0.150 0.000 1.198 18 W CA -0.790 56.386 57.345 -0.281 0.000 1.148 18 W CB 1.456 30.568 29.460 -0.579 0.000 1.451 18 W HN 0.388 nan 8.180 nan 0.000 0.564 19 E N 0.620 120.812 120.200 -0.013 0.000 2.356 19 E HA 0.530 4.872 4.350 -0.014 0.000 0.275 19 E C -1.472 175.191 176.600 0.104 0.000 0.904 19 E CA -1.161 55.296 56.400 0.095 0.000 0.757 19 E CB 2.170 31.915 29.700 0.076 0.000 1.232 19 E HN 0.336 nan 8.360 nan 0.000 0.442 20 K N 1.076 121.617 120.400 0.235 0.000 2.130 20 K HA 0.560 4.872 4.320 -0.014 0.000 0.268 20 K C -0.383 176.268 176.600 0.084 0.000 0.983 20 K CA -0.680 55.750 56.287 0.238 0.000 0.893 20 K CB 1.779 34.402 32.500 0.204 0.000 1.066 20 K HN 0.602 nan 8.250 nan 0.000 0.450 21 A N 2.083 124.880 122.820 -0.039 0.000 2.388 21 A HA 0.213 4.524 4.320 -0.014 0.000 0.257 21 A C -0.628 176.934 177.584 -0.037 0.000 1.095 21 A CA 0.071 52.026 52.037 -0.138 0.000 0.791 21 A CB 0.268 18.846 19.000 -0.704 0.000 1.029 21 A HN 0.749 nan 8.150 nan 0.000 0.489 22 D N -0.016 120.409 120.400 0.041 0.000 2.977 22 D HA 0.484 5.116 4.640 -0.014 0.000 0.220 22 D C 0.498 176.871 176.300 0.121 0.000 1.267 22 D CA 0.936 54.980 54.000 0.072 0.000 0.884 22 D CB 1.154 42.008 40.800 0.091 0.000 1.667 22 D HN 1.287 nan 8.370 nan 0.000 0.536 23 G N 1.974 110.819 108.800 0.074 0.000 2.199 23 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.254 23 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.254 23 G C -0.056 174.946 174.900 0.171 0.000 0.982 23 G CA 0.906 46.074 45.100 0.112 0.000 0.632 23 G HN 0.747 nan 8.290 nan 0.000 0.529 24 Y N -0.680 119.691 120.300 0.118 0.000 2.665 24 Y HA 0.867 5.413 4.550 -0.008 0.000 0.336 24 Y C 0.027 175.948 175.900 0.035 0.000 1.085 24 Y CA -1.048 57.095 58.100 0.071 0.000 1.096 24 Y CB 1.096 39.604 38.460 0.079 0.000 1.301 24 Y HN 0.455 nan 8.280 nan 0.000 0.493 25 S N 0.063 115.856 115.700 0.155 0.000 2.568 25 S HA 0.349 4.811 4.470 -0.014 0.000 0.302 25 S C -0.058 174.578 174.600 0.059 0.000 1.082 25 S CA -0.722 57.394 58.200 -0.139 0.000 1.009 25 S CB 1.010 64.131 63.200 -0.131 0.000 1.069 25 S HN 0.755 nan 8.310 nan 0.000 0.500 26 N N 1.996 120.593 118.700 -0.172 0.000 2.396 26 N HA 0.191 4.923 4.740 -0.014 0.000 0.180 26 N C 1.070 176.506 175.510 -0.124 0.000 1.028 26 N CA 1.125 54.062 53.050 -0.188 0.000 0.893 26 N CB -0.643 37.286 38.487 -0.931 0.000 0.967 26 N HN 0.979 nan 8.380 nan 0.000 0.440 27 G N -1.221 107.543 108.800 -0.059 0.000 2.752 27 G HA2 0.112 4.064 3.960 -0.014 0.000 0.234 27 G HA3 0.112 4.064 3.960 -0.014 0.000 0.234 27 G C 0.608 175.559 174.900 0.085 0.000 1.367 27 G CA -0.118 44.989 45.100 0.011 0.000 0.879 27 G HN 0.884 nan 8.290 nan 0.000 0.563 28 G N -2.319 106.522 108.800 0.067 0.000 2.543 28 G HA2 -0.005 3.947 3.960 -0.014 0.000 0.286 28 G HA3 -0.005 3.947 3.960 -0.014 0.000 0.286 28 G C 1.821 176.778 174.900 0.094 0.000 1.153 28 G CA 2.683 47.833 45.100 0.085 0.000 0.968 28 G HN 2.529 nan 8.290 nan 0.000 0.544 29 V N -2.080 117.894 119.914 0.100 0.000 3.306 29 V HA 0.504 4.615 4.120 -0.014 0.000 0.264 29 V C 1.379 177.454 176.094 -0.032 0.000 1.149 29 V CA 1.390 63.715 62.300 0.042 0.000 1.143 29 V CB -0.599 31.256 31.823 0.053 0.000 0.767 29 V HN 0.574 nan 8.190 nan 0.000 0.476 30 F N 2.737 122.606 119.950 -0.136 0.000 2.438 30 F HA 0.437 4.958 4.527 -0.011 0.000 0.360 30 F C 0.962 176.682 175.800 -0.133 0.000 1.118 30 F CA -0.317 57.553 58.000 -0.216 0.000 1.164 30 F CB 0.255 38.988 39.000 -0.444 0.000 1.131 30 F HN 0.040 nan 8.300 nan 0.000 0.527 31 N N 3.964 122.703 118.700 0.064 0.000 2.839 31 N HA 0.275 5.007 4.740 -0.014 0.000 0.314 31 N C -1.398 174.135 175.510 0.038 0.000 1.449 31 N CA -0.161 52.916 53.050 0.046 0.000 1.050 31 N CB 0.029 38.552 38.487 0.061 0.000 1.364 31 N HN 0.576 nan 8.380 nan 0.000 0.512 32 c N -2.430 116.129 118.600 -0.069 0.000 3.312 32 c HA 0.677 5.239 4.570 -0.014 0.000 0.332 32 c C -0.354 173.539 174.090 -0.328 0.000 1.340 32 c CA -0.916 55.347 56.329 -0.110 0.000 1.265 32 c CB 1.134 43.592 42.510 -0.087 0.000 1.563 32 c HN 0.214 nan 8.230 nan 0.000 0.471 33 T N 1.178 115.570 114.554 -0.270 0.000 2.823 33 T HA 0.502 4.843 4.350 -0.014 0.000 0.279 33 T C -0.580 173.940 174.700 -0.299 0.000 0.998 33 T CA 0.112 62.016 62.100 -0.327 0.000 0.994 33 T CB 0.547 69.335 68.868 -0.134 0.000 0.960 33 T HN 0.689 nan 8.240 nan 0.000 0.448 34 W N 2.889 124.065 121.300 -0.206 0.000 2.210 34 W HA 0.418 5.069 4.660 -0.014 0.000 0.330 34 W C 0.822 177.254 176.519 -0.144 0.000 1.334 34 W CA -0.893 56.328 57.345 -0.208 0.000 1.227 34 W CB 0.530 29.729 29.460 -0.435 0.000 1.178 34 W HN 0.093 nan 8.180 nan 0.000 0.560 35 R N 1.994 122.603 120.500 0.181 0.000 2.575 35 R HA 0.351 4.682 4.340 -0.014 0.000 0.293 35 R C 0.653 176.995 176.300 0.071 0.000 0.983 35 R CA -0.614 55.539 56.100 0.090 0.000 0.887 35 R CB 1.430 31.765 30.300 0.057 0.000 1.184 35 R HN 0.668 nan 8.270 nan 0.000 0.445 36 A N 2.429 125.275 122.820 0.043 0.000 1.978 36 A HA -0.204 4.108 4.320 -0.014 0.000 0.220 36 A C 1.243 178.802 177.584 -0.041 0.000 1.170 36 A CA 1.469 53.511 52.037 0.008 0.000 0.636 36 A CB -0.195 18.810 19.000 0.008 0.000 0.810 36 A HN 0.604 nan 8.150 nan 0.000 0.448 37 N N 0.386 119.071 118.700 -0.025 0.000 2.550 37 N HA -0.052 4.679 4.740 -0.014 0.000 0.186 37 N C 0.895 176.384 175.510 -0.035 0.000 1.110 37 N CA 0.659 53.682 53.050 -0.043 0.000 0.912 37 N CB -0.531 37.943 38.487 -0.021 0.000 0.968 37 N HN 0.649 nan 8.380 nan 0.000 0.448 38 N N -0.321 118.375 118.700 -0.006 0.000 2.336 38 N HA 0.049 4.781 4.740 -0.014 0.000 0.189 38 N C -0.634 174.868 175.510 -0.014 0.000 1.113 38 N CA 0.026 53.092 53.050 0.028 0.000 0.858 38 N CB 1.087 39.621 38.487 0.079 0.000 0.970 38 N HN -0.085 nan 8.380 nan 0.000 0.471 39 V N 2.236 122.078 119.914 -0.119 0.000 2.328 39 V HA 0.293 4.404 4.120 -0.014 0.000 0.278 39 V C -0.426 175.377 176.094 -0.484 0.000 1.021 39 V CA -0.676 61.463 62.300 -0.267 0.000 0.838 39 V CB 1.060 32.697 31.823 -0.310 0.000 0.999 39 V HN 0.136 nan 8.190 nan 0.000 0.447 40 N N 3.453 121.898 118.700 -0.426 0.000 2.265 40 N HA 0.606 5.338 4.740 -0.014 0.000 0.300 40 N C -1.364 173.907 175.510 -0.397 0.000 1.148 40 N CA -0.448 52.307 53.050 -0.492 0.000 0.772 40 N CB 2.498 40.855 38.487 -0.216 0.000 1.434 40 N HN 0.334 nan 8.380 nan 0.000 0.481 41 F N 0.412 120.295 119.950 -0.113 0.000 2.411 41 F HA 0.293 4.811 4.527 -0.015 0.000 0.352 41 F C 1.327 177.102 175.800 -0.040 0.000 1.123 41 F CA -1.028 56.922 58.000 -0.083 0.000 1.044 41 F CB 0.853 39.838 39.000 -0.025 0.000 1.135 41 F HN 0.236 nan 8.300 nan 0.000 0.461 42 T N -1.315 113.319 114.554 0.133 0.000 2.899 42 T HA 0.218 4.559 4.350 -0.014 0.000 0.284 42 T C 0.966 175.720 174.700 0.091 0.000 1.004 42 T CA -0.760 61.383 62.100 0.072 0.000 1.043 42 T CB 0.916 69.805 68.868 0.036 0.000 1.013 42 T HN 0.423 nan 8.240 nan 0.000 0.518 43 N N 1.231 119.968 118.700 0.062 0.000 2.459 43 N HA -0.059 4.673 4.740 -0.014 0.000 0.181 43 N C 1.033 176.576 175.510 0.056 0.000 1.046 43 N CA 0.889 53.976 53.050 0.061 0.000 0.904 43 N CB -0.241 38.276 38.487 0.050 0.000 0.964 43 N HN 0.839 nan 8.380 nan 0.000 0.444 44 D N -0.815 119.614 120.400 0.049 0.000 2.336 44 D HA 0.142 4.774 4.640 -0.014 0.000 0.228 44 D C 0.772 177.105 176.300 0.054 0.000 1.120 44 D CA -0.105 53.921 54.000 0.043 0.000 0.839 44 D CB -0.514 40.304 40.800 0.031 0.000 0.932 44 D HN 0.111 nan 8.370 nan 0.000 0.509 45 G N 0.396 109.244 108.800 0.079 0.000 2.248 45 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.252 45 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.252 45 G C -0.255 174.732 174.900 0.146 0.000 1.085 45 G CA -0.153 45.015 45.100 0.113 0.000 0.845 45 G HN 0.448 nan 8.290 nan 0.000 0.494 46 K N -1.007 119.464 120.400 0.118 0.000 2.328 46 K HA 0.725 5.037 4.320 -0.014 0.000 0.246 46 K C -0.445 176.172 176.600 0.029 0.000 0.955 46 K CA -1.176 55.168 56.287 0.095 0.000 0.817 46 K CB 2.322 34.870 32.500 0.079 0.000 1.208 46 K HN 0.178 nan 8.250 nan 0.000 0.432 47 L N 2.174 123.295 121.223 -0.170 0.000 2.264 47 L HA 0.351 4.683 4.340 -0.014 0.000 0.289 47 L C -0.863 175.969 176.870 -0.063 0.000 1.044 47 L CA 0.205 54.849 54.840 -0.326 0.000 0.807 47 L CB 0.598 42.011 42.059 -1.076 0.000 1.192 47 L HN 0.498 nan 8.230 nan 0.000 0.425 48 K N 6.074 126.441 120.400 -0.055 0.000 2.425 48 K HA 0.528 4.839 4.320 -0.014 0.000 0.259 48 K C -1.590 175.050 176.600 0.067 0.000 0.978 48 K CA -0.521 55.785 56.287 0.030 0.000 0.883 48 K CB 0.788 33.260 32.500 -0.046 0.000 1.110 48 K HN 0.703 nan 8.250 nan 0.000 0.436 49 L N 3.177 124.513 121.223 0.188 0.000 2.307 49 L HA 0.597 4.928 4.340 -0.014 0.000 0.282 49 L C 0.582 177.607 176.870 0.258 0.000 1.051 49 L CA -0.918 54.031 54.840 0.181 0.000 0.804 49 L CB 1.735 43.932 42.059 0.230 0.000 1.197 49 L HN 0.770 nan 8.230 nan 0.000 0.431 50 G N 2.317 111.231 108.800 0.189 0.000 2.498 50 G HA2 0.621 4.573 3.960 -0.014 0.000 0.312 50 G HA3 0.621 4.573 3.960 -0.014 0.000 0.312 50 G C -1.809 173.079 174.900 -0.020 0.000 1.230 50 G CA -0.452 44.672 45.100 0.039 0.000 0.968 50 G HN 0.349 nan 8.290 nan 0.000 0.481 51 L N 1.705 122.838 121.223 -0.150 0.000 2.342 51 L HA 0.776 5.107 4.340 -0.014 0.000 0.276 51 L C 0.271 177.109 176.870 -0.054 0.000 0.997 51 L CA -0.459 54.343 54.840 -0.064 0.000 0.838 51 L CB 1.171 43.164 42.059 -0.110 0.000 1.224 51 L HN 0.810 nan 8.230 nan 0.000 0.416 52 T N 0.674 115.255 114.554 0.044 0.000 2.864 52 T HA 0.783 5.124 4.350 -0.014 0.000 0.289 52 T C -0.587 174.199 174.700 0.144 0.000 1.082 52 T CA -0.791 61.349 62.100 0.066 0.000 1.009 52 T CB 1.600 70.485 68.868 0.028 0.000 1.234 52 T HN 0.585 nan 8.240 nan 0.000 0.526 53 S N -0.615 115.139 115.700 0.090 0.000 2.557 53 S HA 0.542 5.003 4.470 -0.014 0.000 0.291 53 S C 0.861 175.436 174.600 -0.042 0.000 1.116 53 S CA -0.247 57.946 58.200 -0.011 0.000 0.992 53 S CB 1.362 64.540 63.200 -0.037 0.000 1.028 53 S HN 0.851 nan 8.310 nan 0.000 0.484 54 S N 3.620 119.270 115.700 -0.083 0.000 2.387 54 S HA 0.570 5.032 4.470 -0.014 0.000 0.221 54 S C 0.760 175.323 174.600 -0.062 0.000 1.041 54 S CA 0.288 58.452 58.200 -0.059 0.000 0.959 54 S CB -0.221 62.936 63.200 -0.072 0.000 0.843 54 S HN 1.165 nan 8.310 nan 0.000 0.488 55 A N 0.061 122.815 122.820 -0.111 0.000 2.602 55 A HA 0.596 4.907 4.320 -0.014 0.000 0.290 55 A C -1.284 176.227 177.584 -0.121 0.000 1.114 55 A CA -0.903 51.092 52.037 -0.071 0.000 0.683 55 A CB -0.014 18.950 19.000 -0.060 0.000 1.281 55 A HN 0.246 nan 8.150 nan 0.000 0.416 56 Y N 2.366 122.579 120.300 -0.145 0.000 2.887 56 Y HA -0.086 4.456 4.550 -0.013 0.000 0.350 56 Y C 1.268 177.041 175.900 -0.211 0.000 1.294 56 Y CA 1.904 59.917 58.100 -0.145 0.000 1.622 56 Y CB -0.469 37.942 38.460 -0.081 0.000 1.201 56 Y HN 0.829 nan 8.280 nan 0.000 0.546 57 N N 2.994 121.133 118.700 -0.935 0.000 2.753 57 N HA -0.278 4.454 4.740 -0.014 0.000 0.251 57 N C -0.839 174.194 175.510 -0.796 0.000 1.097 57 N CA 1.027 53.544 53.050 -0.889 0.000 0.786 57 N CB -0.458 37.479 38.487 -0.917 0.000 1.137 57 N HN 0.612 nan 8.380 nan 0.000 0.566 58 K N 0.356 120.202 120.400 -0.925 0.000 2.358 58 K HA 0.407 4.718 4.320 -0.014 0.000 0.260 58 K C -1.054 175.027 176.600 -0.864 0.000 0.956 58 K CA -0.267 55.642 56.287 -0.629 0.000 0.834 58 K CB 0.813 33.116 32.500 -0.327 0.000 1.102 58 K HN -0.059 nan 8.250 nan 0.000 0.431 59 F N 1.107 121.032 119.950 -0.042 0.000 2.508 59 F HA 0.341 4.859 4.527 -0.015 0.000 0.325 59 F C 0.229 175.989 175.800 -0.067 0.000 1.090 59 F CA -0.864 57.116 58.000 -0.033 0.000 0.945 59 F CB 1.630 40.622 39.000 -0.014 0.000 1.156 59 F HN 0.283 nan 8.300 nan 0.000 0.463 60 D N 1.729 122.203 120.400 0.124 0.000 2.375 60 D HA 0.531 5.162 4.640 -0.014 0.000 0.247 60 D C -0.627 175.713 176.300 0.067 0.000 1.061 60 D CA -0.029 53.999 54.000 0.047 0.000 0.834 60 D CB 1.931 42.752 40.800 0.035 0.000 1.247 60 D HN 0.677 nan 8.370 nan 0.000 0.489 61 c N 0.212 118.843 118.600 0.051 0.000 3.157 61 c HA 1.012 5.573 4.570 -0.014 0.000 0.368 61 c C -0.586 173.736 174.090 0.387 0.000 1.623 61 c CA -0.770 55.651 56.329 0.154 0.000 1.530 61 c CB 0.893 43.444 42.510 0.067 0.000 2.152 61 c HN 0.646 nan 8.230 nan 0.000 0.456 62 A N 0.136 123.311 122.820 0.591 0.000 2.549 62 A HA 0.853 5.165 4.320 -0.014 0.000 0.297 62 A C -1.185 176.584 177.584 0.308 0.000 1.061 62 A CA -0.108 52.203 52.037 0.458 0.000 0.690 62 A CB 1.463 20.605 19.000 0.237 0.000 1.287 62 A HN 1.084 nan 8.150 nan 0.000 0.402 63 E N 0.738 120.911 120.200 -0.044 0.000 2.304 63 E HA 0.533 4.875 4.350 -0.014 0.000 0.277 63 E C -2.361 174.197 176.600 -0.071 0.000 0.898 63 E CA -0.428 55.796 56.400 -0.294 0.000 0.764 63 E CB 1.747 30.795 29.700 -1.087 0.000 1.216 63 E HN 0.617 nan 8.360 nan 0.000 0.419 64 Y N 4.052 124.253 120.300 -0.164 0.000 2.409 64 Y HA 0.539 5.083 4.550 -0.011 0.000 0.343 64 Y C -0.941 174.980 175.900 0.034 0.000 0.973 64 Y CA -0.739 57.326 58.100 -0.058 0.000 1.064 64 Y CB 1.136 39.524 38.460 -0.121 0.000 1.207 64 Y HN 0.593 nan 8.280 nan 0.000 0.452 65 R N 1.971 122.450 120.500 -0.034 0.000 2.739 65 R HA 0.668 5.000 4.340 -0.014 0.000 0.271 65 R C -0.971 175.389 176.300 0.100 0.000 1.010 65 R CA -0.946 55.190 56.100 0.060 0.000 0.897 65 R CB 1.296 31.557 30.300 -0.065 0.000 1.236 65 R HN 0.658 nan 8.270 nan 0.000 0.466 66 S N -0.314 115.377 115.700 -0.015 0.000 2.593 66 S HA 0.058 4.520 4.470 -0.014 0.000 0.269 66 S C 1.070 175.518 174.600 -0.254 0.000 1.334 66 S CA 0.105 58.054 58.200 -0.420 0.000 1.015 66 S CB 1.187 64.122 63.200 -0.442 0.000 0.912 66 S HN 0.744 nan 8.310 nan 0.000 0.541 67 T N -1.291 113.075 114.554 -0.313 0.000 3.044 67 T HA 0.119 4.461 4.350 -0.014 0.000 0.255 67 T C 0.778 175.349 174.700 -0.216 0.000 1.073 67 T CA 0.085 62.067 62.100 -0.197 0.000 1.125 67 T CB -0.436 68.331 68.868 -0.169 0.000 0.908 67 T HN 0.548 nan 8.240 nan 0.000 0.480 68 N N 1.512 120.032 118.700 -0.299 0.000 2.448 68 N HA 0.492 5.224 4.740 -0.014 0.000 0.274 68 N C -0.386 174.847 175.510 -0.462 0.000 1.239 68 N CA -1.116 51.699 53.050 -0.391 0.000 0.982 68 N CB 1.003 39.171 38.487 -0.532 0.000 1.199 68 N HN 0.537 nan 8.380 nan 0.000 0.576 69 I N -2.294 117.922 120.570 -0.590 0.000 2.846 69 I HA 0.551 4.712 4.170 -0.014 0.000 0.307 69 I C -1.382 174.289 176.117 -0.743 0.000 1.053 69 I CA -0.803 60.231 61.300 -0.444 0.000 1.050 69 I CB 1.835 39.700 38.000 -0.225 0.000 1.239 69 I HN 0.322 nan 8.210 nan 0.000 0.439 70 Y N 1.432 121.696 120.300 -0.059 0.000 2.524 70 Y HA 0.745 5.289 4.550 -0.010 0.000 0.347 70 Y C 0.541 176.465 175.900 0.040 0.000 1.005 70 Y CA -0.420 57.601 58.100 -0.131 0.000 1.025 70 Y CB 2.326 40.595 38.460 -0.318 0.000 1.275 70 Y HN 0.848 nan 8.280 nan 0.000 0.460 71 G N -0.104 108.747 108.800 0.085 0.000 3.099 71 G HA2 0.297 4.249 3.960 -0.014 0.000 0.151 71 G HA3 0.297 4.249 3.960 -0.014 0.000 0.151 71 G C -1.297 173.436 174.900 -0.278 0.000 1.265 71 G CA -0.598 44.359 45.100 -0.239 0.000 0.981 71 G HN 0.403 nan 8.290 nan 0.000 0.601 72 Y N 0.383 120.388 120.300 -0.491 0.000 2.683 72 Y HA 0.404 4.948 4.550 -0.011 0.000 0.340 72 Y C 1.172 177.131 175.900 0.099 0.000 1.245 72 Y CA 1.018 58.863 58.100 -0.424 0.000 1.485 72 Y CB 0.399 38.593 38.460 -0.443 0.000 1.328 72 Y HN 0.939 nan 8.280 nan 0.000 0.603 73 G N 0.525 109.562 108.800 0.395 0.000 2.350 73 G HA2 0.257 4.208 3.960 -0.014 0.000 0.282 73 G HA3 0.257 4.208 3.960 -0.014 0.000 0.282 73 G C -2.464 172.615 174.900 0.298 0.000 1.314 73 G CA -1.162 44.056 45.100 0.197 0.000 0.915 73 G HN 0.586 nan 8.290 nan 0.000 0.499 74 L N 0.251 121.473 121.223 -0.002 0.000 2.296 74 L HA 0.827 5.159 4.340 -0.014 0.000 0.286 74 L C -1.303 175.540 176.870 -0.045 0.000 1.023 74 L CA -1.084 53.803 54.840 0.078 0.000 0.812 74 L CB 0.902 42.939 42.059 -0.037 0.000 1.223 74 L HN 0.507 nan 8.230 nan 0.000 0.421 75 Y N 3.598 123.904 120.300 0.011 0.000 2.342 75 Y HA 0.556 5.097 4.550 -0.016 0.000 0.338 75 Y C -0.053 175.786 175.900 -0.102 0.000 0.965 75 Y CA -0.507 57.566 58.100 -0.046 0.000 1.159 75 Y CB 1.206 39.419 38.460 -0.411 0.000 1.157 75 Y HN 0.563 nan 8.280 nan 0.000 0.486 76 E N 2.040 122.319 120.200 0.132 0.000 2.288 76 E HA 0.703 5.044 4.350 -0.014 0.000 0.268 76 E C -1.530 175.042 176.600 -0.047 0.000 0.885 76 E CA -1.151 55.315 56.400 0.110 0.000 0.767 76 E CB 3.311 33.202 29.700 0.318 0.000 1.220 76 E HN 0.331 nan 8.360 nan 0.000 0.427 77 V N 1.349 121.084 119.914 -0.298 0.000 2.808 77 V HA 0.445 4.557 4.120 -0.014 0.000 0.308 77 V C -1.403 174.357 176.094 -0.557 0.000 1.099 77 V CA -0.398 61.605 62.300 -0.496 0.000 0.920 77 V CB 2.225 33.608 31.823 -0.733 0.000 1.014 77 V HN 0.639 nan 8.190 nan 0.000 0.425 78 S N 8.139 123.288 115.700 -0.918 0.000 2.438 78 S HA 0.821 5.283 4.470 -0.014 0.000 0.316 78 S C -0.523 174.043 174.600 -0.058 0.000 1.084 78 S CA -0.571 57.256 58.200 -0.622 0.000 1.107 78 S CB 0.270 62.754 63.200 -1.193 0.000 0.981 78 S HN 0.925 nan 8.310 nan 0.000 0.466 79 M N 2.973 122.691 119.600 0.196 0.000 2.683 79 M HA 0.624 5.096 4.480 -0.014 0.000 0.274 79 M C -1.645 174.553 176.300 -0.169 0.000 1.272 79 M CA -1.052 54.276 55.300 0.047 0.000 0.833 79 M CB 1.991 34.440 32.600 -0.253 0.000 1.708 79 M HN 0.414 nan 8.290 nan 0.000 0.463 80 K N 2.055 122.128 120.400 -0.544 0.000 2.690 80 K HA 0.543 4.855 4.320 -0.014 0.000 0.243 80 K C -2.950 173.325 176.600 -0.541 0.000 0.982 80 K CA -1.374 54.526 56.287 -0.646 0.000 0.955 80 K CB 2.012 33.856 32.500 -1.093 0.000 1.185 80 K HN 0.433 nan 8.250 nan 0.000 0.467 81 P HA 0.120 nan 4.420 nan 0.000 0.274 81 P C -0.697 176.444 177.300 -0.266 0.000 1.246 81 P CA -0.424 62.408 63.100 -0.447 0.000 0.795 81 P CB 1.005 32.343 31.700 -0.604 0.000 1.006 82 A N 1.410 124.130 122.820 -0.165 0.000 2.322 82 A HA 0.383 4.695 4.320 -0.014 0.000 0.269 82 A C 0.177 177.687 177.584 -0.123 0.000 1.094 82 A CA -0.308 51.658 52.037 -0.117 0.000 0.807 82 A CB 0.033 18.976 19.000 -0.096 0.000 1.047 82 A HN 0.557 nan 8.150 nan 0.000 0.487 83 K N 1.794 122.135 120.400 -0.099 0.000 2.413 83 K HA 0.446 4.758 4.320 -0.014 0.000 0.257 83 K C -1.246 175.305 176.600 -0.082 0.000 0.946 83 K CA -0.492 55.739 56.287 -0.093 0.000 0.823 83 K CB 0.659 33.114 32.500 -0.075 0.000 1.109 83 K HN 0.881 nan 8.250 nan 0.000 0.427 84 N N 2.123 120.767 118.700 -0.094 0.000 4.059 84 N HA -0.040 4.692 4.740 -0.014 0.000 0.212 84 N C -1.629 173.825 175.510 -0.094 0.000 1.159 84 N CA -0.401 52.605 53.050 -0.073 0.000 0.967 84 N CB 1.933 40.398 38.487 -0.037 0.000 1.589 84 N HN 0.600 nan 8.380 nan 0.000 0.549 85 T N 0.334 114.843 114.554 -0.074 0.000 2.932 85 T HA 0.407 4.748 4.350 -0.014 0.000 0.312 85 T C 1.302 175.965 174.700 -0.062 0.000 1.071 85 T CA 2.226 64.272 62.100 -0.090 0.000 1.128 85 T CB -0.150 68.673 68.868 -0.076 0.000 0.984 85 T HN 0.877 nan 8.240 nan 0.000 0.549 86 G N 2.966 111.675 108.800 -0.151 0.000 2.159 86 G HA2 -0.187 3.765 3.960 -0.014 0.000 0.256 86 G HA3 -0.187 3.765 3.960 -0.014 0.000 0.256 86 G C 0.179 174.830 174.900 -0.415 0.000 0.977 86 G CA 0.436 45.425 45.100 -0.185 0.000 0.652 86 G HN 1.231 nan 8.290 nan 0.000 0.531 87 I N -3.291 116.989 120.570 -0.483 0.000 3.206 87 I HA 0.931 5.093 4.170 -0.014 0.000 0.313 87 I C -0.397 175.261 176.117 -0.766 0.000 1.103 87 I CA -1.748 59.148 61.300 -0.673 0.000 0.985 87 I CB 2.346 40.030 38.000 -0.527 0.000 1.240 87 I HN -0.037 nan 8.210 nan 0.000 0.464 88 V N 1.327 120.669 119.914 -0.953 0.000 2.841 88 V HA 0.522 4.633 4.120 -0.014 0.000 0.310 88 V C -0.475 175.366 176.094 -0.420 0.000 1.090 88 V CA -0.346 61.485 62.300 -0.781 0.000 0.930 88 V CB 2.104 33.229 31.823 -1.164 0.000 1.014 88 V HN 0.881 nan 8.190 nan 0.000 0.425 89 S N 2.550 118.203 115.700 -0.079 0.000 2.482 89 S HA 0.868 5.330 4.470 -0.014 0.000 0.303 89 S C -0.303 174.531 174.600 0.390 0.000 1.091 89 S CA -0.641 57.663 58.200 0.174 0.000 1.057 89 S CB 1.796 65.074 63.200 0.131 0.000 1.031 89 S HN 1.038 nan 8.310 nan 0.000 0.485 90 S N 1.553 117.603 115.700 0.582 0.000 2.651 90 S HA 0.853 5.314 4.470 -0.014 0.000 0.279 90 S C -1.469 173.671 174.600 0.901 0.000 1.148 90 S CA -0.861 57.757 58.200 0.696 0.000 0.837 90 S CB 1.483 65.092 63.200 0.682 0.000 1.138 90 S HN 0.611 nan 8.310 nan 0.000 0.478 91 F N 2.175 122.571 119.950 0.743 0.000 2.585 91 F HA 0.766 5.286 4.527 -0.011 0.000 0.319 91 F C -1.655 174.624 175.800 0.800 0.000 1.165 91 F CA -0.976 57.440 58.000 0.693 0.000 0.949 91 F CB 1.259 40.656 39.000 0.661 0.000 1.218 91 F HN 0.847 nan 8.300 nan 0.000 0.453 92 F N 1.679 121.569 119.950 -0.099 0.000 2.741 92 F HA 0.779 5.297 4.527 -0.016 0.000 0.313 92 F C -1.308 174.451 175.800 -0.069 0.000 1.153 92 F CA -0.951 57.089 58.000 0.067 0.000 0.931 92 F CB 0.972 40.116 39.000 0.240 0.000 1.335 92 F HN 0.412 nan 8.300 nan 0.000 0.460 93 T N -0.497 114.133 114.554 0.128 0.000 2.895 93 T HA 0.702 5.043 4.350 -0.014 0.000 0.283 93 T C -1.676 173.167 174.700 0.239 0.000 1.014 93 T CA -0.660 61.445 62.100 0.008 0.000 1.037 93 T CB 1.958 70.747 68.868 -0.132 0.000 1.006 93 T HN 1.046 nan 8.240 nan 0.000 0.468 94 Y N 0.245 120.565 120.300 0.032 0.000 2.480 94 Y HA 0.568 5.108 4.550 -0.016 0.000 0.329 94 Y C -0.988 174.920 175.900 0.014 0.000 1.127 94 Y CA -0.477 57.707 58.100 0.140 0.000 1.037 94 Y CB 2.225 40.846 38.460 0.269 0.000 1.320 94 Y HN 1.057 nan 8.280 nan 0.000 0.446 95 T N 3.428 117.508 114.554 -0.789 0.000 2.923 95 T HA 0.843 5.184 4.350 -0.014 0.000 0.311 95 T C -0.894 173.332 174.700 -0.790 0.000 1.183 95 T CA 0.119 61.859 62.100 -0.601 0.000 1.020 95 T CB 1.413 70.154 68.868 -0.212 0.000 1.165 95 T HN 1.333 nan 8.240 nan 0.000 0.482 96 G N 2.679 111.320 108.800 -0.266 0.000 2.554 96 G HA2 0.531 4.483 3.960 -0.014 0.000 0.306 96 G HA3 0.531 4.483 3.960 -0.014 0.000 0.306 96 G C -2.520 172.418 174.900 0.063 0.000 1.320 96 G CA -0.761 44.271 45.100 -0.114 0.000 0.800 96 G HN 0.447 nan 8.290 nan 0.000 0.481 97 P HA -0.088 nan 4.420 nan 0.000 0.216 97 P C 2.123 179.392 177.300 -0.051 0.000 1.150 97 P CA 2.445 65.549 63.100 0.006 0.000 0.843 97 P CB 0.108 31.809 31.700 0.001 0.000 0.787 98 A N -0.436 122.326 122.820 -0.097 0.000 1.948 98 A HA -0.236 4.075 4.320 -0.014 0.000 0.220 98 A C 1.847 179.152 177.584 -0.465 0.000 1.177 98 A CA 1.553 53.416 52.037 -0.290 0.000 0.636 98 A CB -1.612 17.157 19.000 -0.385 0.000 0.815 98 A HN 0.318 nan 8.150 nan 0.000 0.449 99 H N -1.354 117.718 119.070 0.004 0.000 2.539 99 H HA 0.268 4.816 4.556 -0.014 0.000 0.269 99 H C 1.450 176.768 175.328 -0.018 0.000 0.980 99 H CA 0.518 56.561 56.048 -0.009 0.000 1.152 99 H CB -0.093 29.666 29.762 -0.005 0.000 1.407 99 H HN 0.654 nan 8.280 nan 0.000 0.564 100 G N 2.223 111.038 108.800 0.026 0.000 2.182 100 G HA2 -0.274 3.677 3.960 -0.014 0.000 0.248 100 G HA3 -0.274 3.677 3.960 -0.014 0.000 0.248 100 G C 0.425 175.347 174.900 0.036 0.000 1.042 100 G CA 0.638 45.749 45.100 0.019 0.000 0.775 100 G HN 0.642 nan 8.290 nan 0.000 0.501 101 T N -3.552 111.032 114.554 0.050 0.000 2.812 101 T HA 0.712 5.053 4.350 -0.014 0.000 0.294 101 T C 0.124 174.860 174.700 0.060 0.000 1.159 101 T CA 0.063 62.192 62.100 0.048 0.000 1.008 101 T CB 1.706 70.599 68.868 0.042 0.000 1.289 101 T HN 1.008 nan 8.240 nan 0.000 0.514 102 Q N 0.091 119.933 119.800 0.070 0.000 2.471 102 Q HA 0.226 4.558 4.340 -0.014 0.000 0.223 102 Q C -0.927 175.160 176.000 0.145 0.000 1.045 102 Q CA -0.885 54.982 55.803 0.107 0.000 0.956 102 Q CB 0.497 29.293 28.738 0.096 0.000 1.249 102 Q HN 0.736 nan 8.270 nan 0.000 0.549 103 W N 2.846 124.123 121.300 -0.038 0.000 2.433 103 W HA 0.317 4.968 4.660 -0.015 0.000 0.331 103 W C -1.661 174.831 176.519 -0.044 0.000 1.110 103 W CA -0.764 56.521 57.345 -0.100 0.000 1.450 103 W CB 0.072 29.506 29.460 -0.044 0.000 1.348 103 W HN 0.621 nan 8.180 nan 0.000 0.415 104 D N 4.168 124.665 120.400 0.163 0.000 2.498 104 D HA 0.353 4.984 4.640 -0.014 0.000 0.247 104 D C -1.023 175.324 176.300 0.079 0.000 1.070 104 D CA -0.277 53.763 54.000 0.066 0.000 0.842 104 D CB 1.932 42.767 40.800 0.057 0.000 1.361 104 D HN 0.470 nan 8.370 nan 0.000 0.484 105 E N 1.733 121.998 120.200 0.109 0.000 2.380 105 E HA 0.498 4.839 4.350 -0.014 0.000 0.281 105 E C -1.627 175.034 176.600 0.102 0.000 0.999 105 E CA -0.594 55.928 56.400 0.203 0.000 0.800 105 E CB 1.561 31.596 29.700 0.557 0.000 1.228 105 E HN 0.333 nan 8.360 nan 0.000 0.436 106 I N 2.883 123.422 120.570 -0.051 0.000 2.498 106 I HA 0.409 4.571 4.170 -0.014 0.000 0.290 106 I C -0.977 175.173 176.117 0.055 0.000 1.032 106 I CA -0.771 60.400 61.300 -0.215 0.000 1.073 106 I CB 1.849 39.247 38.000 -1.004 0.000 1.251 106 I HN 0.414 nan 8.210 nan 0.000 0.426 107 D N 6.900 127.482 120.400 0.303 0.000 2.527 107 D HA 0.600 5.231 4.640 -0.014 0.000 0.233 107 D C -0.698 175.981 176.300 0.631 0.000 1.063 107 D CA -0.286 54.000 54.000 0.475 0.000 0.880 107 D CB 3.212 44.244 40.800 0.387 0.000 1.457 107 D HN 0.250 nan 8.370 nan 0.000 0.475 108 I N 1.223 122.197 120.570 0.673 0.000 2.439 108 I HA 0.218 4.379 4.170 -0.014 0.000 0.285 108 I C -0.430 175.864 176.117 0.295 0.000 1.021 108 I CA -0.447 61.191 61.300 0.564 0.000 1.091 108 I CB 1.682 40.127 38.000 0.741 0.000 1.242 108 I HN 0.078 nan 8.210 nan 0.000 0.439 109 E N 5.619 125.818 120.200 -0.001 0.000 2.234 109 E HA 0.491 4.832 4.350 -0.014 0.000 0.266 109 E C -1.512 174.848 176.600 -0.400 0.000 0.877 109 E CA -0.670 55.705 56.400 -0.041 0.000 0.758 109 E CB 2.579 32.339 29.700 0.099 0.000 1.170 109 E HN 0.288 nan 8.360 nan 0.000 0.415 110 F N 2.822 122.721 119.950 -0.084 0.000 2.361 110 F HA 0.283 4.802 4.527 -0.014 0.000 0.364 110 F C 0.019 175.664 175.800 -0.258 0.000 1.117 110 F CA -0.790 57.101 58.000 -0.181 0.000 1.071 110 F CB 0.690 39.583 39.000 -0.179 0.000 1.188 110 F HN 0.181 nan 8.300 nan 0.000 0.464 111 L N 3.859 124.963 121.223 -0.199 0.000 2.369 111 L HA 0.219 4.551 4.340 -0.014 0.000 0.279 111 L C 1.493 178.219 176.870 -0.240 0.000 1.108 111 L CA -0.154 54.479 54.840 -0.344 0.000 0.852 111 L CB 0.582 42.400 42.059 -0.402 0.000 1.169 111 L HN 0.912 nan 8.230 nan 0.000 0.452 112 G N 3.397 112.036 108.800 -0.268 0.000 2.498 112 G HA2 -0.232 3.720 3.960 -0.014 0.000 0.219 112 G HA3 -0.232 3.720 3.960 -0.014 0.000 0.219 112 G C 1.479 176.280 174.900 -0.165 0.000 1.119 112 G CA 0.488 45.472 45.100 -0.193 0.000 0.766 112 G HN 0.853 nan 8.290 nan 0.000 0.552 113 K N -0.614 119.669 120.400 -0.195 0.000 2.283 113 K HA -0.031 4.280 4.320 -0.014 0.000 0.202 113 K C 0.026 176.553 176.600 -0.122 0.000 1.048 113 K CA 1.157 57.354 56.287 -0.151 0.000 0.948 113 K CB 0.292 32.695 32.500 -0.161 0.000 0.742 113 K HN 0.167 nan 8.250 nan 0.000 0.458 114 D N 0.807 121.132 120.400 -0.125 0.000 2.318 114 D HA 0.020 4.652 4.640 -0.014 0.000 0.233 114 D C -0.359 175.888 176.300 -0.088 0.000 1.348 114 D CA -0.426 53.514 54.000 -0.101 0.000 0.983 114 D CB 1.322 42.060 40.800 -0.104 0.000 1.416 114 D HN 0.156 nan 8.370 nan 0.000 0.558 115 T N -0.629 113.885 114.554 -0.066 0.000 3.252 115 T HA 0.031 4.372 4.350 -0.014 0.000 0.250 115 T C 1.343 176.016 174.700 -0.046 0.000 1.123 115 T CA 0.591 62.671 62.100 -0.032 0.000 1.006 115 T CB -0.338 68.500 68.868 -0.051 0.000 0.992 115 T HN 0.331 nan 8.240 nan 0.000 0.547 116 T N -1.425 113.077 114.554 -0.086 0.000 3.122 116 T HA 0.328 4.669 4.350 -0.014 0.000 0.250 116 T C 0.365 174.947 174.700 -0.197 0.000 1.067 116 T CA -0.530 61.484 62.100 -0.143 0.000 0.966 116 T CB -0.044 68.758 68.868 -0.110 0.000 1.002 116 T HN 0.335 nan 8.240 nan 0.000 0.542 117 K N 0.124 120.427 120.400 -0.162 0.000 2.400 117 K HA 0.775 5.086 4.320 -0.014 0.000 0.246 117 K C -1.666 174.784 176.600 -0.250 0.000 0.995 117 K CA -1.030 55.126 56.287 -0.218 0.000 0.840 117 K CB 2.930 35.308 32.500 -0.204 0.000 1.293 117 K HN 0.012 nan 8.250 nan 0.000 0.445 118 V N 0.617 120.275 119.914 -0.426 0.000 3.007 118 V HA 0.308 4.419 4.120 -0.014 0.000 0.311 118 V C -1.583 174.055 176.094 -0.760 0.000 1.120 118 V CA -0.573 61.312 62.300 -0.691 0.000 0.980 118 V CB 2.164 33.483 31.823 -0.840 0.000 1.033 118 V HN 0.806 nan 8.190 nan 0.000 0.429 119 Q N 3.502 122.898 119.800 -0.673 0.000 2.322 119 Q HA 0.543 4.875 4.340 -0.014 0.000 0.265 119 Q C -2.015 173.718 176.000 -0.444 0.000 0.985 119 Q CA -0.545 54.963 55.803 -0.492 0.000 0.849 119 Q CB 1.551 30.190 28.738 -0.164 0.000 1.274 119 Q HN 0.649 nan 8.270 nan 0.000 0.449 120 F N 2.424 122.145 119.950 -0.382 0.000 2.458 120 F HA 0.593 5.112 4.527 -0.014 0.000 0.330 120 F C 0.427 176.051 175.800 -0.293 0.000 1.082 120 F CA -0.878 56.797 58.000 -0.542 0.000 0.995 120 F CB 1.689 39.874 39.000 -1.359 0.000 1.170 120 F HN 0.580 nan 8.300 nan 0.000 0.478 121 N N 0.759 119.570 118.700 0.185 0.000 3.116 121 N HA 0.521 5.253 4.740 -0.014 0.000 0.244 121 N C -1.999 173.773 175.510 0.437 0.000 1.485 121 N CA -0.656 52.516 53.050 0.202 0.000 0.884 121 N CB 1.918 40.452 38.487 0.078 0.000 1.415 121 N HN 0.476 nan 8.380 nan 0.000 0.524 122 Y N -1.569 118.783 120.300 0.087 0.000 2.641 122 Y HA 0.673 5.214 4.550 -0.015 0.000 0.333 122 Y C -2.072 173.762 175.900 -0.110 0.000 1.174 122 Y CA -1.024 57.114 58.100 0.064 0.000 1.057 122 Y CB 0.632 39.089 38.460 -0.005 0.000 1.322 122 Y HN 0.382 nan 8.280 nan 0.000 0.457 123 Y N 0.399 120.714 120.300 0.026 0.000 2.391 123 Y HA 0.697 5.239 4.550 -0.012 0.000 0.341 123 Y C -0.558 175.255 175.900 -0.144 0.000 0.965 123 Y CA -1.016 56.928 58.100 -0.260 0.000 1.067 123 Y CB 2.825 40.804 38.460 -0.801 0.000 1.199 123 Y HN 0.736 nan 8.280 nan 0.000 0.450 124 T N 3.302 117.875 114.554 0.032 0.000 2.847 124 T HA 0.189 4.531 4.350 -0.014 0.000 0.291 124 T C -0.152 174.558 174.700 0.018 0.000 0.998 124 T CA -0.864 61.278 62.100 0.071 0.000 0.967 124 T CB 0.406 69.363 68.868 0.149 0.000 0.954 124 T HN 0.676 nan 8.240 nan 0.000 0.441 125 N N 2.324 121.043 118.700 0.031 0.000 2.727 125 N HA -0.238 4.493 4.740 -0.014 0.000 0.249 125 N C 1.118 176.640 175.510 0.019 0.000 1.048 125 N CA 1.909 54.990 53.050 0.051 0.000 0.714 125 N CB -1.284 37.238 38.487 0.059 0.000 0.959 125 N HN 1.309 nan 8.380 nan 0.000 0.544 126 G N -2.806 105.936 108.800 -0.098 0.000 2.184 126 G HA2 -0.281 3.671 3.960 -0.014 0.000 0.264 126 G HA3 -0.281 3.671 3.960 -0.014 0.000 0.264 126 G C 0.015 174.775 174.900 -0.234 0.000 0.975 126 G CA 0.358 45.323 45.100 -0.225 0.000 0.642 126 G HN 0.836 nan 8.290 nan 0.000 0.536 127 V N 1.167 120.985 119.914 -0.161 0.000 2.364 127 V HA 0.700 4.812 4.120 -0.014 0.000 0.272 127 V C 1.203 177.076 176.094 -0.369 0.000 1.036 127 V CA 0.325 62.516 62.300 -0.181 0.000 0.880 127 V CB 0.937 32.700 31.823 -0.101 0.000 0.991 127 V HN 0.600 nan 8.190 nan 0.000 0.460 128 G N 2.782 111.231 108.800 -0.586 0.000 3.019 128 G HA2 0.579 4.530 3.960 -0.014 0.000 0.152 128 G HA3 0.579 4.530 3.960 -0.014 0.000 0.152 128 G C 0.827 175.020 174.900 -1.178 0.000 1.320 128 G CA -0.119 44.284 45.100 -1.162 0.000 1.013 128 G HN 1.619 nan 8.290 nan 0.000 0.593 129 G N -1.584 106.661 108.800 -0.925 0.000 2.137 129 G HA2 -0.220 3.731 3.960 -0.014 0.000 0.237 129 G HA3 -0.220 3.731 3.960 -0.014 0.000 0.237 129 G C 0.320 174.794 174.900 -0.711 0.000 1.002 129 G CA 0.896 45.578 45.100 -0.696 0.000 0.702 129 G HN 0.878 nan 8.290 nan 0.000 0.515 130 H N -0.099 118.691 119.070 -0.465 0.000 2.487 130 H HA 0.396 4.943 4.556 -0.015 0.000 0.290 130 H C 0.655 175.857 175.328 -0.211 0.000 1.081 130 H CA -0.284 55.555 56.048 -0.349 0.000 1.116 130 H CB 0.456 29.817 29.762 -0.667 0.000 1.560 130 H HN 0.455 nan 8.280 nan 0.000 0.548 131 E N 1.909 122.009 120.200 -0.165 0.000 2.414 131 E HA 0.084 4.426 4.350 -0.014 0.000 0.263 131 E C 0.104 176.614 176.600 -0.150 0.000 1.000 131 E CA 0.241 56.556 56.400 -0.140 0.000 0.914 131 E CB 0.527 30.130 29.700 -0.163 0.000 0.948 131 E HN 0.110 nan 8.360 nan 0.000 0.444 132 K N 2.069 122.335 120.400 -0.223 0.000 2.578 132 K HA 0.351 4.662 4.320 -0.014 0.000 0.250 132 K C -1.851 174.509 176.600 -0.400 0.000 0.955 132 K CA -0.626 55.455 56.287 -0.343 0.000 0.825 132 K CB 1.229 33.344 32.500 -0.641 0.000 1.151 132 K HN 0.286 nan 8.250 nan 0.000 0.432 133 V N 6.260 125.982 119.914 -0.321 0.000 2.370 133 V HA 0.479 4.591 4.120 -0.014 0.000 0.279 133 V C -0.101 175.787 176.094 -0.344 0.000 1.029 133 V CA -0.766 61.329 62.300 -0.342 0.000 0.870 133 V CB 0.738 32.429 31.823 -0.221 0.000 0.984 133 V HN 0.774 nan 8.190 nan 0.000 0.451 134 I N 2.945 123.250 120.570 -0.440 0.000 2.493 134 I HA 0.670 4.831 4.170 -0.014 0.000 0.298 134 I C 0.084 176.045 176.117 -0.261 0.000 0.998 134 I CA 0.194 61.305 61.300 -0.315 0.000 1.137 134 I CB 2.217 40.058 38.000 -0.265 0.000 1.310 134 I HN 0.378 nan 8.210 nan 0.000 0.445 135 S N 5.471 121.063 115.700 -0.180 0.000 2.523 135 S HA 0.441 4.902 4.470 -0.014 0.000 0.275 135 S C 1.003 175.484 174.600 -0.199 0.000 1.281 135 S CA -0.550 57.545 58.200 -0.175 0.000 1.050 135 S CB 0.923 64.052 63.200 -0.118 0.000 0.937 135 S HN 0.697 nan 8.310 nan 0.000 0.492 136 L N 2.657 123.689 121.223 -0.318 0.000 2.307 136 L HA 0.196 4.527 4.340 -0.014 0.000 0.211 136 L C 1.921 178.513 176.870 -0.463 0.000 1.099 136 L CA 0.551 55.077 54.840 -0.523 0.000 0.816 136 L CB -0.475 40.935 42.059 -1.082 0.000 0.952 136 L HN 0.982 nan 8.230 nan 0.000 0.455 137 G N 0.516 109.148 108.800 -0.280 0.000 2.159 137 G HA2 -0.312 3.640 3.960 -0.014 0.000 0.256 137 G HA3 -0.312 3.640 3.960 -0.014 0.000 0.256 137 G C 0.096 175.040 174.900 0.072 0.000 0.977 137 G CA 0.406 45.474 45.100 -0.054 0.000 0.652 137 G HN 0.366 nan 8.290 nan 0.000 0.531 138 F N -2.011 117.938 119.950 -0.002 0.000 2.741 138 F HA 0.725 5.243 4.527 -0.014 0.000 0.313 138 F C -1.023 174.764 175.800 -0.022 0.000 1.153 138 F CA -2.019 55.980 58.000 -0.002 0.000 0.931 138 F CB 0.807 39.810 39.000 0.006 0.000 1.335 138 F HN -0.054 nan 8.300 nan 0.000 0.460 139 D N 1.321 121.883 120.400 0.270 0.000 2.380 139 D HA 0.443 5.075 4.640 -0.014 0.000 0.230 139 D C 0.960 177.410 176.300 0.250 0.000 1.154 139 D CA 0.170 54.254 54.000 0.140 0.000 0.859 139 D CB 1.681 42.534 40.800 0.087 0.000 1.045 139 D HN 0.862 nan 8.370 nan 0.000 0.495 140 A N 3.035 125.964 122.820 0.182 0.000 2.076 140 A HA -0.168 4.144 4.320 -0.014 0.000 0.220 140 A C 2.047 179.628 177.584 -0.005 0.000 1.160 140 A CA 1.699 53.854 52.037 0.197 0.000 0.653 140 A CB -0.406 18.604 19.000 0.017 0.000 0.801 140 A HN 0.594 nan 8.150 nan 0.000 0.455 141 S N -0.424 115.241 115.700 -0.058 0.000 2.515 141 S HA -0.047 4.415 4.470 -0.014 0.000 0.231 141 S C 1.505 176.046 174.600 -0.098 0.000 0.987 141 S CA 0.929 59.054 58.200 -0.125 0.000 0.936 141 S CB -0.190 62.947 63.200 -0.105 0.000 0.766 141 S HN 0.560 nan 8.310 nan 0.000 0.528 142 K N 1.125 121.514 120.400 -0.019 0.000 2.418 142 K HA 0.272 4.583 4.320 -0.014 0.000 0.195 142 K C 1.045 177.606 176.600 -0.065 0.000 1.035 142 K CA 0.665 56.939 56.287 -0.021 0.000 1.003 142 K CB 0.142 32.663 32.500 0.035 0.000 0.793 142 K HN 0.545 nan 8.250 nan 0.000 0.494 143 G N 0.240 108.975 108.800 -0.109 0.000 2.441 143 G HA2 0.383 4.334 3.960 -0.014 0.000 0.294 143 G HA3 0.383 4.334 3.960 -0.014 0.000 0.294 143 G C -1.670 173.058 174.900 -0.288 0.000 1.393 143 G CA -0.994 43.992 45.100 -0.190 0.000 0.796 143 G HN -0.061 nan 8.290 nan 0.000 0.494 144 F N 0.472 120.352 119.950 -0.116 0.000 2.412 144 F HA 0.638 5.156 4.527 -0.015 0.000 0.348 144 F C 0.807 176.422 175.800 -0.307 0.000 1.102 144 F CA 0.344 58.275 58.000 -0.115 0.000 1.196 144 F CB 1.452 40.388 39.000 -0.106 0.000 1.144 144 F HN 0.367 nan 8.300 nan 0.000 0.541 145 H N -0.938 118.144 119.070 0.020 0.000 2.946 145 H HA 0.460 5.007 4.556 -0.014 0.000 0.365 145 H C -0.829 174.315 175.328 -0.307 0.000 1.197 145 H CA -0.903 55.029 56.048 -0.195 0.000 1.131 145 H CB 1.753 31.314 29.762 -0.334 0.000 1.849 145 H HN 0.405 nan 8.280 nan 0.000 0.555 146 T N 2.115 116.544 114.554 -0.208 0.000 2.767 146 T HA 0.358 4.700 4.350 -0.014 0.000 0.284 146 T C -1.028 173.491 174.700 -0.301 0.000 0.973 146 T CA -0.503 61.484 62.100 -0.188 0.000 0.996 146 T CB -0.067 68.832 68.868 0.052 0.000 0.927 146 T HN 0.259 nan 8.240 nan 0.000 0.456 147 Y N 1.178 121.609 120.300 0.218 0.000 2.468 147 Y HA 0.726 5.268 4.550 -0.014 0.000 0.342 147 Y C 0.257 176.315 175.900 0.263 0.000 1.021 147 Y CA -1.035 57.275 58.100 0.350 0.000 1.079 147 Y CB 1.830 40.566 38.460 0.461 0.000 1.226 147 Y HN 0.837 nan 8.280 nan 0.000 0.460 148 A N 2.408 125.541 122.820 0.521 0.000 2.610 148 A HA 0.872 5.183 4.320 -0.014 0.000 0.291 148 A C -2.010 175.855 177.584 0.468 0.000 1.086 148 A CA -0.766 51.484 52.037 0.355 0.000 0.677 148 A CB 1.155 20.320 19.000 0.275 0.000 1.278 148 A HN 0.694 nan 8.150 nan 0.000 0.414 149 F N -0.404 119.758 119.950 0.354 0.000 2.569 149 F HA 0.745 5.263 4.527 -0.015 0.000 0.312 149 F C -0.973 174.980 175.800 0.256 0.000 1.109 149 F CA -1.153 56.884 58.000 0.063 0.000 0.919 149 F CB 1.586 40.252 39.000 -0.558 0.000 1.211 149 F HN 0.397 nan 8.300 nan 0.000 0.446 150 D N 2.727 123.401 120.400 0.457 0.000 2.329 150 D HA 0.171 4.803 4.640 -0.014 0.000 0.232 150 D C -1.791 174.789 176.300 0.466 0.000 1.088 150 D CA -0.014 54.261 54.000 0.459 0.000 0.835 150 D CB 0.791 41.860 40.800 0.448 0.000 1.078 150 D HN 0.653 nan 8.370 nan 0.000 0.495 151 W N 6.086 127.589 121.300 0.338 0.000 2.278 151 W HA 0.385 5.034 4.660 -0.018 0.000 0.317 151 W C -1.250 175.376 176.519 0.180 0.000 1.030 151 W CA -0.667 56.811 57.345 0.222 0.000 1.334 151 W CB 0.455 30.139 29.460 0.374 0.000 1.215 151 W HN 0.243 nan 8.180 nan 0.000 0.405 152 Q N 6.041 125.788 119.800 -0.087 0.000 2.496 152 Q HA 0.366 4.697 4.340 -0.014 0.000 0.286 152 Q C -1.798 173.749 176.000 -0.755 0.000 1.103 152 Q CA -1.993 53.429 55.803 -0.635 0.000 0.813 152 Q CB 1.341 29.519 28.738 -0.934 0.000 1.444 152 Q HN 0.146 nan 8.270 nan 0.000 0.443 153 P HA -0.121 nan 4.420 nan 0.000 0.216 153 P C 0.787 177.896 177.300 -0.318 0.000 1.150 153 P CA 1.697 64.397 63.100 -0.668 0.000 0.837 153 P CB 0.187 31.517 31.700 -0.618 0.000 0.786 154 G N -2.953 105.619 108.800 -0.379 0.000 3.126 154 G HA2 0.267 4.218 3.960 -0.014 0.000 0.224 154 G HA3 0.267 4.218 3.960 -0.014 0.000 0.224 154 G C -0.333 174.535 174.900 -0.055 0.000 1.142 154 G CA 0.073 45.080 45.100 -0.156 0.000 0.759 154 G HN 0.312 nan 8.290 nan 0.000 0.550 155 Y N -2.365 117.909 120.300 -0.043 0.000 2.702 155 Y HA 0.672 5.215 4.550 -0.013 0.000 0.336 155 Y C -1.460 174.396 175.900 -0.074 0.000 1.203 155 Y CA -2.514 55.545 58.100 -0.069 0.000 1.072 155 Y CB 0.750 39.175 38.460 -0.058 0.000 1.327 155 Y HN -0.138 nan 8.280 nan 0.000 0.456 156 I N 2.209 122.795 120.570 0.025 0.000 2.436 156 I HA 0.470 4.632 4.170 -0.014 0.000 0.289 156 I C -0.994 175.014 176.117 -0.182 0.000 1.010 156 I CA -0.898 60.261 61.300 -0.236 0.000 1.098 156 I CB 2.115 39.588 38.000 -0.877 0.000 1.266 156 I HN 0.521 nan 8.210 nan 0.000 0.434 157 K N 6.085 126.450 120.400 -0.057 0.000 2.358 157 K HA 0.431 4.743 4.320 -0.014 0.000 0.260 157 K C -1.402 175.142 176.600 -0.092 0.000 0.956 157 K CA -0.569 55.691 56.287 -0.044 0.000 0.834 157 K CB 1.839 34.353 32.500 0.023 0.000 1.102 157 K HN 0.440 nan 8.250 nan 0.000 0.431 158 W N 2.992 124.145 121.300 -0.244 0.000 2.496 158 W HA 0.322 4.974 4.660 -0.014 0.000 0.327 158 W C -0.429 175.909 176.519 -0.302 0.000 1.086 158 W CA -0.499 56.698 57.345 -0.247 0.000 1.222 158 W CB 1.192 30.077 29.460 -0.959 0.000 1.304 158 W HN 0.471 nan 8.180 nan 0.000 0.547 159 Y N 0.329 120.857 120.300 0.380 0.000 2.512 159 Y HA 0.460 5.001 4.550 -0.015 0.000 0.348 159 Y C -0.157 175.987 175.900 0.407 0.000 0.990 159 Y CA -1.073 57.231 58.100 0.339 0.000 1.033 159 Y CB 1.803 40.410 38.460 0.246 0.000 1.259 159 Y HN -0.092 nan 8.280 nan 0.000 0.461 160 V N 2.652 122.872 119.914 0.511 0.000 2.407 160 V HA 0.244 4.356 4.120 -0.014 0.000 0.291 160 V C -0.734 175.543 176.094 0.305 0.000 1.018 160 V CA -1.116 61.441 62.300 0.429 0.000 0.842 160 V CB 1.335 33.453 31.823 0.493 0.000 0.996 160 V HN 0.918 nan 8.190 nan 0.000 0.426 161 D N 4.442 124.947 120.400 0.174 0.000 2.751 161 D HA -0.207 4.425 4.640 -0.014 0.000 0.233 161 D C 1.349 177.757 176.300 0.179 0.000 1.149 161 D CA 1.809 55.898 54.000 0.149 0.000 0.682 161 D CB -1.001 39.892 40.800 0.155 0.000 1.068 161 D HN 1.408 nan 8.370 nan 0.000 0.429 162 G N -2.404 106.528 108.800 0.220 0.000 2.176 162 G HA2 -0.318 3.634 3.960 -0.014 0.000 0.253 162 G HA3 -0.318 3.634 3.960 -0.014 0.000 0.253 162 G C 0.372 175.472 174.900 0.332 0.000 0.979 162 G CA 0.264 45.481 45.100 0.195 0.000 0.641 162 G HN 0.601 nan 8.290 nan 0.000 0.530 163 V N 1.889 122.024 119.914 0.369 0.000 2.394 163 V HA 0.614 4.725 4.120 -0.014 0.000 0.282 163 V C 0.746 177.044 176.094 0.339 0.000 1.031 163 V CA -0.739 61.762 62.300 0.334 0.000 0.881 163 V CB 1.590 33.557 31.823 0.240 0.000 0.982 163 V HN 0.498 nan 8.190 nan 0.000 0.451 164 L N 6.617 127.967 121.223 0.211 0.000 2.513 164 L HA 0.229 4.560 4.340 -0.014 0.000 0.272 164 L C 0.965 177.839 176.870 0.008 0.000 1.187 164 L CA 0.971 55.709 54.840 -0.169 0.000 0.895 164 L CB 0.183 42.154 42.059 -0.147 0.000 1.147 164 L HN 0.545 nan 8.230 nan 0.000 0.483 165 K N 2.916 123.346 120.400 0.050 0.000 2.435 165 K HA 0.211 4.522 4.320 -0.014 0.000 0.199 165 K C -0.367 176.415 176.600 0.302 0.000 1.153 165 K CA 0.119 56.533 56.287 0.212 0.000 0.974 165 K CB 0.248 32.963 32.500 0.359 0.000 0.997 165 K HN 0.766 nan 8.250 nan 0.000 0.547 166 H N -0.761 118.393 119.070 0.141 0.000 3.079 166 H HA 0.432 4.979 4.556 -0.014 0.000 0.356 166 H C -1.597 173.875 175.328 0.241 0.000 1.221 166 H CA -0.278 55.880 56.048 0.182 0.000 1.185 166 H CB 1.653 31.539 29.762 0.207 0.000 1.882 166 H HN -0.155 nan 8.280 nan 0.000 0.543 167 T N 2.924 117.238 114.554 -0.399 0.000 2.921 167 T HA 0.747 5.089 4.350 -0.014 0.000 0.297 167 T C -0.909 173.581 174.700 -0.350 0.000 1.013 167 T CA -0.210 61.751 62.100 -0.231 0.000 0.990 167 T CB 1.266 70.051 68.868 -0.138 0.000 1.023 167 T HN 0.766 nan 8.240 nan 0.000 0.447 168 A N 1.702 124.459 122.820 -0.104 0.000 2.324 168 A HA 0.739 5.050 4.320 -0.014 0.000 0.330 168 A C 0.917 178.492 177.584 -0.017 0.000 1.165 168 A CA -0.668 51.356 52.037 -0.022 0.000 0.813 168 A CB 0.679 19.678 19.000 -0.002 0.000 1.197 168 A HN 0.909 nan 8.150 nan 0.000 0.484 169 T N -1.799 112.773 114.554 0.030 0.000 3.111 169 T HA 0.605 4.947 4.350 -0.014 0.000 0.284 169 T C 0.141 174.874 174.700 0.055 0.000 0.983 169 T CA 0.576 62.706 62.100 0.050 0.000 0.900 169 T CB -0.061 68.837 68.868 0.050 0.000 1.132 169 T HN 1.665 nan 8.240 nan 0.000 0.531 170 A N 1.287 124.145 122.820 0.063 0.000 2.515 170 A HA 0.730 5.042 4.320 -0.014 0.000 0.298 170 A C -0.009 177.638 177.584 0.105 0.000 1.059 170 A CA -0.654 51.431 52.037 0.080 0.000 0.698 170 A CB 0.823 19.880 19.000 0.096 0.000 1.289 170 A HN 0.140 nan 8.150 nan 0.000 0.404 171 N N 0.097 118.858 118.700 0.101 0.000 2.725 171 N HA -0.135 4.596 4.740 -0.014 0.000 0.251 171 N C -0.295 175.315 175.510 0.168 0.000 1.031 171 N CA 0.553 53.682 53.050 0.133 0.000 0.720 171 N CB -1.071 37.508 38.487 0.154 0.000 0.930 171 N HN 0.569 nan 8.380 nan 0.000 0.543 172 I N 0.675 121.298 120.570 0.088 0.000 2.634 172 I HA 0.205 4.367 4.170 -0.014 0.000 0.284 172 I C -1.346 174.878 176.117 0.179 0.000 1.124 172 I CA -1.865 59.455 61.300 0.034 0.000 1.417 172 I CB -0.044 37.986 38.000 0.050 0.000 1.396 172 I HN 0.115 nan 8.210 nan 0.000 0.571 173 P HA 0.061 nan 4.420 nan 0.000 0.268 173 P C 0.162 177.777 177.300 0.525 0.000 1.208 173 P CA 0.114 63.358 63.100 0.240 0.000 0.777 173 P CB 0.498 32.193 31.700 -0.009 0.000 0.875 174 S N -1.614 114.312 115.700 0.377 0.000 2.733 174 S HA 0.142 4.604 4.470 -0.014 0.000 0.247 174 S C 0.211 174.904 174.600 0.153 0.000 1.043 174 S CA -0.196 58.180 58.200 0.294 0.000 1.066 174 S CB -0.408 62.916 63.200 0.206 0.000 1.045 174 S HN 0.340 nan 8.310 nan 0.000 0.586 175 T N 5.035 119.727 114.554 0.229 0.000 2.771 175 T HA 0.546 4.888 4.350 -0.014 0.000 0.281 175 T C -2.959 171.864 174.700 0.205 0.000 0.982 175 T CA -1.460 60.716 62.100 0.127 0.000 0.978 175 T CB 1.288 70.208 68.868 0.086 0.000 0.930 175 T HN 0.050 nan 8.240 nan 0.000 0.447 176 P HA 0.374 nan 4.420 nan 0.000 0.266 176 P C 0.120 177.479 177.300 0.098 0.000 1.195 176 P CA 0.056 63.230 63.100 0.122 0.000 0.768 176 P CB 0.532 32.210 31.700 -0.038 0.000 0.838 177 G N 1.372 110.263 108.800 0.150 0.000 2.949 177 G HA2 0.519 4.471 3.960 -0.014 0.000 0.285 177 G HA3 0.519 4.471 3.960 -0.014 0.000 0.285 177 G C -1.286 173.645 174.900 0.052 0.000 1.395 177 G CA -0.869 44.248 45.100 0.027 0.000 0.901 177 G HN 0.276 nan 8.290 nan 0.000 0.519 178 K N -0.332 120.051 120.400 -0.027 0.000 2.118 178 K HA 0.435 4.747 4.320 -0.014 0.000 0.264 178 K C -0.354 176.254 176.600 0.013 0.000 1.000 178 K CA -0.338 55.946 56.287 -0.004 0.000 0.929 178 K CB 1.927 34.362 32.500 -0.108 0.000 1.021 178 K HN 0.248 nan 8.250 nan 0.000 0.463 179 I N 3.714 124.319 120.570 0.059 0.000 2.371 179 I HA 0.155 4.317 4.170 -0.014 0.000 0.290 179 I C 0.033 176.093 176.117 -0.095 0.000 1.028 179 I CA 0.188 61.482 61.300 -0.011 0.000 1.345 179 I CB 0.469 38.581 38.000 0.187 0.000 1.407 179 I HN 0.369 nan 8.210 nan 0.000 0.501 180 M N 7.065 126.389 119.600 -0.460 0.000 2.619 180 M HA 0.616 5.088 4.480 -0.014 0.000 0.297 180 M C -1.044 174.989 176.300 -0.446 0.000 1.229 180 M CA -0.644 54.326 55.300 -0.549 0.000 0.860 180 M CB 2.768 34.710 32.600 -1.096 0.000 1.741 180 M HN 0.434 nan 8.290 nan 0.000 0.462 181 M N 2.590 122.106 119.600 -0.139 0.000 2.324 181 M HA 0.455 4.926 4.480 -0.014 0.000 0.288 181 M C -1.264 175.138 176.300 0.170 0.000 1.097 181 M CA -0.591 54.744 55.300 0.059 0.000 0.928 181 M CB 2.497 34.879 32.600 -0.363 0.000 1.648 181 M HN 0.815 nan 8.290 nan 0.000 0.460 182 N N 2.491 121.459 118.700 0.446 0.000 2.825 182 N HA 0.818 5.549 4.740 -0.014 0.000 0.253 182 N C -2.244 173.628 175.510 0.604 0.000 1.426 182 N CA -0.929 52.416 53.050 0.491 0.000 0.851 182 N CB 1.752 40.527 38.487 0.480 0.000 1.470 182 N HN 0.610 nan 8.380 nan 0.000 0.517 183 L N 0.212 121.805 121.223 0.617 0.000 2.476 183 L HA 0.838 5.170 4.340 -0.014 0.000 0.269 183 L C -1.895 175.244 176.870 0.450 0.000 0.965 183 L CA -0.245 54.815 54.840 0.367 0.000 0.845 183 L CB 1.064 43.266 42.059 0.238 0.000 1.259 183 L HN 0.784 nan 8.230 nan 0.000 0.403 184 W N 3.166 124.514 121.300 0.080 0.000 3.146 184 W HA 0.473 5.127 4.660 -0.010 0.000 0.319 184 W C -1.760 174.582 176.519 -0.295 0.000 1.258 184 W CA -0.816 56.493 57.345 -0.060 0.000 1.189 184 W CB 0.966 30.495 29.460 0.114 0.000 1.412 184 W HN 0.799 nan 8.180 nan 0.000 0.567 185 N N 0.620 119.178 118.700 -0.236 0.000 2.405 185 N HA 0.692 5.424 4.740 -0.014 0.000 0.299 185 N C -0.201 175.192 175.510 -0.194 0.000 1.075 185 N CA -0.583 52.106 53.050 -0.602 0.000 0.884 185 N CB 2.507 40.229 38.487 -1.276 0.000 1.194 185 N HN 0.703 nan 8.380 nan 0.000 0.491 186 G N -0.632 108.032 108.800 -0.225 0.000 2.601 186 G HA2 0.622 4.574 3.960 -0.014 0.000 0.317 186 G HA3 0.622 4.574 3.960 -0.014 0.000 0.317 186 G C -1.150 173.754 174.900 0.007 0.000 1.246 186 G CA -0.613 44.513 45.100 0.043 0.000 1.012 186 G HN 0.583 nan 8.290 nan 0.000 0.494 187 T N -2.665 111.925 114.554 0.060 0.000 2.916 187 T HA 0.519 4.861 4.350 -0.014 0.000 0.305 187 T C 0.781 175.523 174.700 0.070 0.000 1.119 187 T CA 1.092 63.225 62.100 0.056 0.000 1.008 187 T CB 0.954 69.856 68.868 0.057 0.000 1.129 187 T HN 2.214 nan 8.240 nan 0.000 0.480 188 G N 1.413 110.249 108.800 0.061 0.000 2.179 188 G HA2 -0.214 3.737 3.960 -0.014 0.000 0.260 188 G HA3 -0.214 3.737 3.960 -0.014 0.000 0.260 188 G C 0.437 175.389 174.900 0.086 0.000 0.977 188 G CA 0.688 45.827 45.100 0.064 0.000 0.641 188 G HN 1.843 nan 8.290 nan 0.000 0.533 189 V N -2.943 117.037 119.914 0.110 0.000 2.792 189 V HA 0.459 4.570 4.120 -0.014 0.000 0.360 189 V C 1.066 177.244 176.094 0.140 0.000 1.306 189 V CA 0.391 62.794 62.300 0.171 0.000 1.245 189 V CB 0.545 32.570 31.823 0.335 0.000 1.382 189 V HN -0.029 nan 8.190 nan 0.000 0.636 190 D N 2.815 123.259 120.400 0.073 0.000 2.182 190 D HA -0.198 4.434 4.640 -0.014 0.000 0.201 190 D C 1.643 177.969 176.300 0.043 0.000 0.986 190 D CA 2.314 56.334 54.000 0.034 0.000 0.847 190 D CB -0.030 40.780 40.800 0.018 0.000 0.942 190 D HN 0.850 nan 8.370 nan 0.000 0.467 191 D N -0.950 119.495 120.400 0.074 0.000 2.178 191 D HA -0.167 4.465 4.640 -0.014 0.000 0.201 191 D C 1.769 178.153 176.300 0.141 0.000 0.980 191 D CA 0.528 54.574 54.000 0.077 0.000 0.842 191 D CB -0.469 40.372 40.800 0.069 0.000 0.948 191 D HN 0.285 nan 8.370 nan 0.000 0.472 192 W N 0.851 122.120 121.300 -0.052 0.000 2.539 192 W HA 0.276 4.927 4.660 -0.015 0.000 0.299 192 W C 1.345 177.810 176.519 -0.090 0.000 1.165 192 W CA 0.560 57.866 57.345 -0.066 0.000 1.400 192 W CB -0.178 29.251 29.460 -0.052 0.000 1.123 192 W HN -0.078 nan 8.180 nan 0.000 0.533 193 L N 0.606 121.715 121.223 -0.191 0.000 2.590 193 L HA 0.352 4.683 4.340 -0.014 0.000 0.227 193 L C 1.086 177.796 176.870 -0.267 0.000 1.099 193 L CA 0.554 55.108 54.840 -0.477 0.000 0.872 193 L CB -0.896 40.827 42.059 -0.560 0.000 1.088 193 L HN 0.117 nan 8.230 nan 0.000 0.479 194 G N 0.367 109.086 108.800 -0.135 0.000 2.746 194 G HA2 -0.227 3.724 3.960 -0.014 0.000 0.685 194 G HA3 -0.227 3.724 3.960 -0.014 0.000 0.685 194 G C -0.410 174.447 174.900 -0.072 0.000 1.350 194 G CA -0.292 44.752 45.100 -0.094 0.000 0.837 194 G HN 0.063 nan 8.290 nan 0.000 0.564 195 S N -0.764 114.907 115.700 -0.048 0.000 2.545 195 S HA 0.537 4.999 4.470 -0.014 0.000 0.275 195 S C -0.059 174.534 174.600 -0.012 0.000 1.299 195 S CA -0.354 57.830 58.200 -0.027 0.000 1.048 195 S CB 0.521 63.703 63.200 -0.031 0.000 0.938 195 S HN 1.286 nan 8.310 nan 0.000 0.496 196 Y N 4.903 125.107 120.300 -0.160 0.000 2.335 196 Y HA 0.314 4.856 4.550 -0.013 0.000 0.331 196 Y C 1.013 176.807 175.900 -0.176 0.000 1.094 196 Y CA -1.015 56.956 58.100 -0.215 0.000 1.253 196 Y CB 0.550 38.830 38.460 -0.301 0.000 1.203 196 Y HN 0.803 nan 8.280 nan 0.000 0.508 197 N N 2.891 121.220 118.700 -0.619 0.000 2.268 197 N HA 0.164 4.896 4.740 -0.014 0.000 0.204 197 N C 1.133 176.216 175.510 -0.711 0.000 1.124 197 N CA 0.415 53.159 53.050 -0.510 0.000 0.838 197 N CB 0.177 38.497 38.487 -0.279 0.000 0.994 197 N HN 0.949 nan 8.380 nan 0.000 0.489 198 G N -0.998 106.858 108.800 -1.573 0.000 2.179 198 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.260 198 G HA3 -0.238 3.714 3.960 -0.014 0.000 0.260 198 G C 0.292 174.945 174.900 -0.412 0.000 0.977 198 G CA 0.129 44.691 45.100 -0.897 0.000 0.641 198 G HN 0.828 nan 8.290 nan 0.000 0.533 199 A N 0.613 123.177 122.820 -0.426 0.000 2.511 199 A HA 0.563 4.875 4.320 -0.014 0.000 0.242 199 A C 0.586 178.188 177.584 0.031 0.000 1.069 199 A CA 0.883 52.853 52.037 -0.112 0.000 0.763 199 A CB 0.136 19.084 19.000 -0.087 0.000 1.001 199 A HN 1.662 nan 8.150 nan 0.000 0.498 200 N N 2.016 120.741 118.700 0.042 0.000 3.043 200 N HA 0.464 5.196 4.740 -0.014 0.000 0.243 200 N C -3.490 172.026 175.510 0.010 0.000 1.347 200 N CA -1.094 51.981 53.050 0.042 0.000 0.896 200 N CB 0.882 39.450 38.487 0.135 0.000 1.501 200 N HN 0.376 nan 8.380 nan 0.000 0.504 201 P HA 0.511 nan 4.420 nan 0.000 0.279 201 P C -0.787 176.323 177.300 -0.316 0.000 1.252 201 P CA -0.451 62.536 63.100 -0.188 0.000 0.811 201 P CB 1.225 32.784 31.700 -0.235 0.000 1.035 202 L N 1.292 122.219 121.223 -0.492 0.000 2.370 202 L HA 0.504 4.836 4.340 -0.014 0.000 0.266 202 L C -0.884 175.598 176.870 -0.647 0.000 1.002 202 L CA -0.873 53.728 54.840 -0.398 0.000 0.818 202 L CB 1.692 43.642 42.059 -0.183 0.000 1.325 202 L HN 0.354 nan 8.230 nan 0.000 0.418 203 Y N 0.554 120.846 120.300 -0.014 0.000 2.512 203 Y HA 0.756 5.297 4.550 -0.014 0.000 0.348 203 Y C -0.015 175.862 175.900 -0.037 0.000 0.990 203 Y CA -0.863 57.232 58.100 -0.008 0.000 1.033 203 Y CB 2.250 40.705 38.460 -0.009 0.000 1.259 203 Y HN 0.539 nan 8.280 nan 0.000 0.461 204 A N 1.939 124.860 122.820 0.168 0.000 2.350 204 A HA 0.801 5.113 4.320 -0.014 0.000 0.324 204 A C -0.977 176.624 177.584 0.028 0.000 1.118 204 A CA -0.762 51.289 52.037 0.023 0.000 0.783 204 A CB 1.019 20.061 19.000 0.070 0.000 1.236 204 A HN 0.793 nan 8.150 nan 0.000 0.457 205 E N 0.257 120.356 120.200 -0.170 0.000 2.256 205 E HA 0.555 4.897 4.350 -0.014 0.000 0.267 205 E C -1.927 174.572 176.600 -0.169 0.000 0.892 205 E CA -0.428 55.959 56.400 -0.021 0.000 0.775 205 E CB 2.080 31.860 29.700 0.133 0.000 1.207 205 E HN 0.593 nan 8.360 nan 0.000 0.420 206 Y N 0.740 121.132 120.300 0.153 0.000 2.338 206 Y HA 0.144 4.686 4.550 -0.012 0.000 0.333 206 Y C 0.475 176.446 175.900 0.119 0.000 0.968 206 Y CA -0.822 57.366 58.100 0.146 0.000 1.123 206 Y CB 1.499 39.965 38.460 0.009 0.000 1.165 206 Y HN 0.554 nan 8.280 nan 0.000 0.452 207 D N 2.735 123.212 120.400 0.128 0.000 2.277 207 D HA 0.004 4.635 4.640 -0.014 0.000 0.209 207 D C -0.321 176.198 176.300 0.365 0.000 0.970 207 D CA 1.150 55.161 54.000 0.018 0.000 0.874 207 D CB 0.524 41.033 40.800 -0.485 0.000 0.982 207 D HN 0.579 nan 8.370 nan 0.000 0.504 208 W N -0.994 120.491 121.300 0.309 0.000 3.059 208 W HA 0.535 5.186 4.660 -0.015 0.000 0.329 208 W C -2.034 174.596 176.519 0.185 0.000 1.246 208 W CA -0.873 56.530 57.345 0.097 0.000 1.190 208 W CB 0.411 29.829 29.460 -0.070 0.000 1.423 208 W HN -0.415 nan 8.180 nan 0.000 0.571 209 V N 1.827 121.978 119.914 0.395 0.000 2.808 209 V HA 0.553 4.665 4.120 -0.014 0.000 0.308 209 V C -0.639 175.682 176.094 0.378 0.000 1.099 209 V CA -0.841 61.718 62.300 0.432 0.000 0.920 209 V CB 2.028 34.206 31.823 0.592 0.000 1.014 209 V HN 0.516 nan 8.190 nan 0.000 0.425 210 K N 2.919 123.516 120.400 0.329 0.000 2.464 210 K HA 0.634 4.946 4.320 -0.014 0.000 0.253 210 K C -2.287 174.170 176.600 -0.239 0.000 0.933 210 K CA -0.686 55.618 56.287 0.027 0.000 0.801 210 K CB 2.520 35.188 32.500 0.280 0.000 1.271 210 K HN 0.666 nan 8.250 nan 0.000 0.430 211 Y N 1.379 121.202 120.300 -0.794 0.000 2.373 211 Y HA 0.413 4.956 4.550 -0.011 0.000 0.336 211 Y C -1.516 174.107 175.900 -0.461 0.000 0.979 211 Y CA -0.380 57.286 58.100 -0.723 0.000 1.080 211 Y CB 2.231 40.116 38.460 -0.958 0.000 1.190 211 Y HN 0.481 nan 8.280 nan 0.000 0.446 212 T N 5.435 119.357 114.554 -1.053 0.000 2.791 212 T HA 0.368 4.709 4.350 -0.014 0.000 0.288 212 T C -0.360 173.746 174.700 -0.990 0.000 0.999 212 T CA -0.679 60.941 62.100 -0.801 0.000 0.952 212 T CB 0.498 69.121 68.868 -0.408 0.000 0.938 212 T HN 0.730 nan 8.240 nan 0.000 0.444 213 S N 4.310 119.508 115.700 -0.837 0.000 2.624 213 S HA 0.370 4.831 4.470 -0.014 0.000 0.263 213 S C 0.470 174.951 174.600 -0.199 0.000 1.287 213 S CA -0.767 57.170 58.200 -0.438 0.000 0.990 213 S CB 0.429 63.588 63.200 -0.069 0.000 0.950 213 S HN 0.524 nan 8.310 nan 0.000 0.561 214 N N 0.000 118.657 118.700 -0.072 0.000 1.763 214 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 214 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 214 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 214 N HN 0.000 nan 8.380 nan 0.000 0.667