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 3o4v_1_A DATA FIRST_RESID -1 DATA SEQUENCE FSMKIGIIGA MEEEVTLLRD KIENRQTISL GGCEIYTGQL NGTEVALLKS DATA SEQUENCE GIGKVAAALG ATLLLEHCKP DVIINTGSAG GLAPTLKVGD IVVSDEARYH DATA SEQUENCE DADVTAFGYE YGQLPGCPAG FKADDKLIAA AEACIAELNL NAVRGLIVSG DATA SEQUENCE DAFINGSVGL AKIRHNFPQA IAVEMEATAI AHVCHNFNVP FVVVRAISDV DATA SEQUENCE ADQQSHLSFD EFLAVAAKQS SLMVESLVQK LAHG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.790 175.800 -0.017 0.000 0.967 -1 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 -1 F CB 0.000 39.011 39.000 0.018 0.000 1.145 0 S N 1.236 116.976 115.700 0.067 0.000 2.835 0 S HA 0.450 4.920 4.470 0.000 0.000 0.248 0 S C -0.333 174.268 174.600 0.001 0.000 1.070 0 S CA -0.219 58.011 58.200 0.049 0.000 1.090 0 S CB 0.096 63.329 63.200 0.055 0.000 0.978 0 S HN 0.265 nan 8.310 nan 0.000 0.510 1 M N 2.417 121.995 119.600 -0.037 0.000 2.336 1 M HA 0.496 4.976 4.480 0.000 0.000 0.342 1 M C -0.882 175.400 176.300 -0.031 0.000 1.128 1 M CA -0.426 54.846 55.300 -0.046 0.000 1.016 1 M CB 1.294 33.840 32.600 -0.090 0.000 1.665 1 M HN 0.091 nan 8.290 nan 0.000 0.445 2 K N 5.444 125.834 120.400 -0.017 0.000 2.323 2 K HA 0.454 4.775 4.320 0.000 0.000 0.259 2 K C -1.554 175.041 176.600 -0.008 0.000 0.947 2 K CA -0.690 55.593 56.287 -0.007 0.000 0.819 2 K CB 1.126 33.626 32.500 -0.000 0.000 1.109 2 K HN 0.622 nan 8.250 nan 0.000 0.429 3 I N 3.561 124.129 120.570 -0.005 0.000 2.321 3 I HA 0.265 4.435 4.170 0.000 0.000 0.291 3 I C 0.796 176.919 176.117 0.012 0.000 0.998 3 I CA -0.444 60.856 61.300 0.001 0.000 1.227 3 I CB 0.830 38.828 38.000 -0.002 0.000 1.368 3 I HN 0.730 nan 8.210 nan 0.000 0.466 4 G N 7.064 115.873 108.800 0.014 0.000 2.356 4 G HA2 0.692 4.652 3.960 0.000 0.000 0.298 4 G HA3 0.692 4.652 3.960 0.000 0.000 0.298 4 G C -0.547 174.370 174.900 0.029 0.000 1.145 4 G CA -0.340 44.770 45.100 0.016 0.000 0.850 4 G HN 0.516 nan 8.290 nan 0.000 0.487 5 I N 1.347 121.937 120.570 0.034 0.000 2.582 5 I HA 0.427 4.597 4.170 0.000 0.000 0.292 5 I C -0.608 175.536 176.117 0.045 0.000 1.066 5 I CA -0.679 60.648 61.300 0.045 0.000 1.053 5 I CB 2.540 40.570 38.000 0.050 0.000 1.241 5 I HN 0.213 nan 8.210 nan 0.000 0.421 6 I N 4.158 124.755 120.570 0.045 0.000 2.466 6 I HA 0.621 4.791 4.170 0.000 0.000 0.289 6 I C 0.019 176.167 176.117 0.050 0.000 1.026 6 I CA -0.395 60.928 61.300 0.039 0.000 1.078 6 I CB 2.085 40.096 38.000 0.018 0.000 1.249 6 I HN 0.664 nan 8.210 nan 0.000 0.429 7 G N 2.852 111.688 108.800 0.060 0.000 2.519 7 G HA2 0.648 4.608 3.960 0.000 0.000 0.307 7 G HA3 0.648 4.608 3.960 0.000 0.000 0.307 7 G C 0.057 174.996 174.900 0.066 0.000 1.266 7 G CA -0.124 45.016 45.100 0.067 0.000 0.970 7 G HN 0.690 nan 8.290 nan 0.000 0.481 8 A N 1.403 124.266 122.820 0.071 0.000 1.881 8 A HA 0.433 4.753 4.320 0.000 0.000 0.210 8 A C 1.364 178.993 177.584 0.075 0.000 1.239 8 A CA 0.529 52.605 52.037 0.066 0.000 0.629 8 A CB -0.371 18.673 19.000 0.073 0.000 0.906 8 A HN 0.592 nan 8.150 nan 0.000 0.460 9 M N -0.091 119.566 119.600 0.094 0.000 2.241 9 M HA 0.141 4.621 4.480 0.000 0.000 0.335 9 M C 1.066 177.413 176.300 0.079 0.000 1.122 9 M CA -0.036 55.320 55.300 0.094 0.000 1.164 9 M CB 0.765 33.442 32.600 0.128 0.000 1.459 9 M HN 0.556 nan 8.290 nan 0.000 0.461 10 E N 1.037 121.278 120.200 0.069 0.000 2.118 10 E HA -0.255 4.095 4.350 0.000 0.000 0.195 10 E C 1.547 178.167 176.600 0.034 0.000 0.992 10 E CA 1.675 58.110 56.400 0.057 0.000 0.804 10 E CB 0.199 29.927 29.700 0.047 0.000 0.741 10 E HN 0.676 nan 8.360 nan 0.000 0.458 11 E N 0.945 121.164 120.200 0.031 0.000 2.204 11 E HA -0.191 4.160 4.350 0.000 0.000 0.195 11 E C 1.409 178.018 176.600 0.016 0.000 0.990 11 E CA 1.351 57.757 56.400 0.010 0.000 0.821 11 E CB 0.001 29.700 29.700 -0.002 0.000 0.750 11 E HN 0.345 nan 8.360 nan 0.000 0.477 12 E N -0.729 119.497 120.200 0.043 0.000 2.358 12 E HA -0.069 4.281 4.350 0.000 0.000 0.195 12 E C 1.661 178.286 176.600 0.042 0.000 1.010 12 E CA 1.014 57.444 56.400 0.050 0.000 0.856 12 E CB 0.347 30.094 29.700 0.079 0.000 0.795 12 E HN 0.379 nan 8.360 nan 0.000 0.504 13 V N -3.480 116.457 119.914 0.039 0.000 3.645 13 V HA 0.111 4.231 4.120 0.000 0.000 0.275 13 V C 1.955 178.030 176.094 -0.031 0.000 1.356 13 V CA 0.692 63.011 62.300 0.031 0.000 1.051 13 V CB 0.445 32.323 31.823 0.092 0.000 0.828 13 V HN 0.035 nan 8.190 nan 0.000 0.441 14 T N 0.865 115.394 114.554 -0.042 0.000 2.867 14 T HA -0.020 4.331 4.350 0.000 0.000 0.268 14 T C 1.719 176.370 174.700 -0.080 0.000 1.057 14 T CA 2.111 64.159 62.100 -0.088 0.000 1.136 14 T CB -0.443 68.388 68.868 -0.062 0.000 0.874 14 T HN 0.543 nan 8.240 nan 0.000 0.466 15 L N 0.192 121.386 121.223 -0.047 0.000 2.056 15 L HA 0.009 4.349 4.340 0.000 0.000 0.207 15 L C 2.602 179.449 176.870 -0.039 0.000 1.078 15 L CA 1.127 55.944 54.840 -0.038 0.000 0.749 15 L CB -0.580 41.467 42.059 -0.021 0.000 0.901 15 L HN 0.284 nan 8.230 nan 0.000 0.433 16 L N -0.415 120.789 121.223 -0.032 0.000 2.056 16 L HA -0.187 4.153 4.340 0.000 0.000 0.207 16 L C 2.848 179.687 176.870 -0.052 0.000 1.078 16 L CA 1.104 55.930 54.840 -0.023 0.000 0.749 16 L CB -0.531 41.529 42.059 0.002 0.000 0.901 16 L HN 0.240 nan 8.230 nan 0.000 0.433 17 R N 0.443 120.876 120.500 -0.111 0.000 2.103 17 R HA -0.264 4.076 4.340 0.000 0.000 0.242 17 R C 1.921 178.124 176.300 -0.161 0.000 1.142 17 R CA 2.287 58.254 56.100 -0.222 0.000 0.960 17 R CB -0.269 29.756 30.300 -0.459 0.000 0.858 17 R HN 0.311 nan 8.270 nan 0.000 0.439 18 D N -0.069 120.260 120.400 -0.118 0.000 2.178 18 D HA -0.119 4.521 4.640 0.000 0.000 0.202 18 D C 1.195 177.464 176.300 -0.050 0.000 0.974 18 D CA 1.248 55.199 54.000 -0.083 0.000 0.841 18 D CB 0.196 40.957 40.800 -0.065 0.000 0.953 18 D HN 0.213 nan 8.370 nan 0.000 0.478 19 K N -0.469 119.908 120.400 -0.039 0.000 2.426 19 K HA 0.146 4.466 4.320 0.000 0.000 0.193 19 K C 0.190 176.784 176.600 -0.009 0.000 1.028 19 K CA -0.057 56.218 56.287 -0.019 0.000 1.047 19 K CB 0.572 33.065 32.500 -0.011 0.000 0.821 19 K HN 0.255 nan 8.250 nan 0.000 0.513 20 I N 2.634 123.197 120.570 -0.013 0.000 2.471 20 I HA -0.021 4.149 4.170 0.000 0.000 0.286 20 I C 0.073 176.196 176.117 0.010 0.000 1.079 20 I CA 0.011 61.316 61.300 0.007 0.000 1.398 20 I CB 0.663 38.675 38.000 0.021 0.000 1.403 20 I HN 0.066 nan 8.210 nan 0.000 0.530 21 E N 6.056 126.267 120.200 0.019 0.000 2.313 21 E HA 0.209 4.559 4.350 0.000 0.000 0.272 21 E C -0.076 176.540 176.600 0.027 0.000 1.038 21 E CA -0.518 55.894 56.400 0.020 0.000 0.863 21 E CB 0.449 30.162 29.700 0.023 0.000 1.060 21 E HN 0.465 nan 8.360 nan 0.000 0.402 22 N N 1.813 120.528 118.700 0.024 0.000 2.740 22 N HA -0.225 4.515 4.740 0.000 0.000 0.248 22 N C -0.617 174.914 175.510 0.036 0.000 1.062 22 N CA 0.738 53.805 53.050 0.028 0.000 0.704 22 N CB -0.976 37.529 38.487 0.029 0.000 0.968 22 N HN 0.510 nan 8.380 nan 0.000 0.547 23 R N 0.953 121.476 120.500 0.037 0.000 2.491 23 R HA 0.167 4.507 4.340 0.000 0.000 0.283 23 R C -0.064 176.276 176.300 0.066 0.000 1.072 23 R CA 0.422 56.556 56.100 0.058 0.000 1.048 23 R CB 0.614 30.943 30.300 0.048 0.000 0.983 23 R HN 0.203 nan 8.270 nan 0.000 0.450 24 Q N 1.214 121.065 119.800 0.085 0.000 2.456 24 Q HA 0.349 4.689 4.340 0.000 0.000 0.283 24 Q C -1.311 174.747 176.000 0.096 0.000 1.084 24 Q CA -0.932 54.915 55.803 0.072 0.000 0.801 24 Q CB 2.958 31.721 28.738 0.041 0.000 1.434 24 Q HN 0.540 nan 8.270 nan 0.000 0.419 25 T N 1.486 116.081 114.554 0.069 0.000 2.792 25 T HA 0.558 4.909 4.350 0.000 0.000 0.280 25 T C -0.489 174.176 174.700 -0.059 0.000 0.990 25 T CA -0.450 61.663 62.100 0.022 0.000 0.960 25 T CB 0.498 69.424 68.868 0.096 0.000 0.939 25 T HN 0.322 nan 8.240 nan 0.000 0.439 26 I N 2.727 123.211 120.570 -0.144 0.000 2.339 26 I HA 0.336 4.506 4.170 0.000 0.000 0.290 26 I C 0.067 176.074 176.117 -0.184 0.000 0.994 26 I CA -0.518 60.696 61.300 -0.142 0.000 1.191 26 I CB 1.484 39.389 38.000 -0.157 0.000 1.343 26 I HN 0.516 nan 8.210 nan 0.000 0.458 27 S N 7.592 123.210 115.700 -0.137 0.000 2.474 27 S HA 0.721 5.191 4.470 0.000 0.000 0.321 27 S C -0.751 173.772 174.600 -0.129 0.000 1.080 27 S CA -0.497 57.627 58.200 -0.126 0.000 1.106 27 S CB 1.339 64.493 63.200 -0.077 0.000 0.984 27 S HN 0.409 nan 8.310 nan 0.000 0.464 28 L N 1.894 123.028 121.223 -0.148 0.000 2.549 28 L HA 0.682 5.022 4.340 0.000 0.000 0.259 28 L C 0.408 177.204 176.870 -0.123 0.000 0.934 28 L CA 0.626 55.376 54.840 -0.150 0.000 0.865 28 L CB 1.167 43.074 42.059 -0.254 0.000 1.352 28 L HN 0.781 nan 8.230 nan 0.000 0.410 29 G N 2.693 111.441 108.800 -0.086 0.000 2.258 29 G HA2 0.077 4.037 3.960 0.000 0.000 0.274 29 G HA3 0.077 4.037 3.960 0.000 0.000 0.274 29 G C 1.167 176.033 174.900 -0.057 0.000 1.021 29 G CA 1.121 46.182 45.100 -0.065 0.000 0.798 29 G HN 2.340 nan 8.290 nan 0.000 0.507 30 G N -2.614 106.153 108.800 -0.056 0.000 2.179 30 G HA2 -0.033 3.927 3.960 0.000 0.000 0.260 30 G HA3 -0.033 3.927 3.960 0.000 0.000 0.260 30 G C 1.241 176.110 174.900 -0.051 0.000 0.977 30 G CA 1.479 46.552 45.100 -0.044 0.000 0.641 30 G HN 2.414 nan 8.290 nan 0.000 0.533 31 C N -1.036 118.218 119.300 -0.077 0.000 2.630 31 C HA 0.947 5.407 4.460 0.000 0.000 0.346 31 C C -0.072 174.833 174.990 -0.141 0.000 1.245 31 C CA -1.256 57.708 59.018 -0.091 0.000 1.804 31 C CB 1.922 29.608 27.740 -0.091 0.000 2.279 31 C HN 0.454 nan 8.230 nan 0.000 0.498 32 E N 0.288 120.375 120.200 -0.188 0.000 2.238 32 E HA 0.703 5.053 4.350 0.000 0.000 0.267 32 E C -1.292 174.982 176.600 -0.543 0.000 0.887 32 E CA -0.412 55.768 56.400 -0.366 0.000 0.769 32 E CB 2.236 31.707 29.700 -0.381 0.000 1.187 32 E HN 0.636 nan 8.360 nan 0.000 0.416 33 I N 2.608 122.817 120.570 -0.603 0.000 2.498 33 I HA 0.297 4.467 4.170 0.000 0.000 0.290 33 I C -1.313 174.439 176.117 -0.609 0.000 1.032 33 I CA -0.868 60.120 61.300 -0.521 0.000 1.073 33 I CB 1.108 38.959 38.000 -0.248 0.000 1.251 33 I HN 0.430 nan 8.210 nan 0.000 0.426 34 Y N 3.516 123.808 120.300 -0.013 0.000 2.331 34 Y HA 0.533 5.083 4.550 0.000 0.000 0.338 34 Y C 0.677 176.575 175.900 -0.003 0.000 0.992 34 Y CA -0.945 57.151 58.100 -0.007 0.000 1.121 34 Y CB 1.697 40.155 38.460 -0.004 0.000 1.184 34 Y HN 0.486 nan 8.280 nan 0.000 0.469 35 T N -0.371 114.248 114.554 0.109 0.000 2.932 35 T HA 0.962 5.312 4.350 0.000 0.000 0.289 35 T C 0.241 174.985 174.700 0.073 0.000 1.039 35 T CA -0.168 61.974 62.100 0.069 0.000 1.024 35 T CB 2.076 70.965 68.868 0.034 0.000 1.090 35 T HN 1.110 nan 8.240 nan 0.000 0.496 36 G N 0.961 109.795 108.800 0.057 0.000 2.403 36 G HA2 0.403 4.364 3.960 0.000 0.000 0.223 36 G HA3 0.403 4.364 3.960 0.000 0.000 0.223 36 G C -2.125 172.802 174.900 0.045 0.000 1.287 36 G CA -0.850 44.279 45.100 0.049 0.000 0.982 36 G HN 0.868 nan 8.290 nan 0.000 0.471 37 Q N -0.849 118.976 119.800 0.042 0.000 2.365 37 Q HA 0.759 5.099 4.340 0.000 0.000 0.269 37 Q C -1.043 174.979 176.000 0.037 0.000 1.061 37 Q CA -0.558 55.270 55.803 0.042 0.000 0.816 37 Q CB 2.699 31.466 28.738 0.048 0.000 1.325 37 Q HN 0.660 nan 8.270 nan 0.000 0.446 38 L N 2.965 124.210 121.223 0.035 0.000 2.294 38 L HA 0.482 4.822 4.340 0.000 0.000 0.283 38 L C -0.818 176.072 176.870 0.033 0.000 1.015 38 L CA 0.093 54.950 54.840 0.029 0.000 0.831 38 L CB 0.607 42.682 42.059 0.026 0.000 1.217 38 L HN 0.636 nan 8.230 nan 0.000 0.420 39 N N 4.663 123.381 118.700 0.029 0.000 2.699 39 N HA -0.241 4.499 4.740 0.000 0.000 0.256 39 N C 1.048 176.588 175.510 0.050 0.000 0.993 39 N CA 1.179 54.247 53.050 0.031 0.000 0.759 39 N CB -0.957 37.545 38.487 0.025 0.000 0.906 39 N HN 1.187 nan 8.380 nan 0.000 0.541 40 G N -2.083 106.753 108.800 0.059 0.000 2.284 40 G HA2 -0.335 3.626 3.960 0.000 0.000 0.247 40 G HA3 -0.335 3.626 3.960 0.000 0.000 0.247 40 G C 0.250 175.209 174.900 0.098 0.000 1.012 40 G CA 0.770 45.923 45.100 0.090 0.000 0.618 40 G HN 0.525 nan 8.290 nan 0.000 0.521 41 T N 1.256 115.851 114.554 0.068 0.000 2.799 41 T HA 0.522 4.872 4.350 0.000 0.000 0.286 41 T C 0.040 174.758 174.700 0.030 0.000 0.973 41 T CA -0.121 62.000 62.100 0.034 0.000 1.035 41 T CB 1.981 70.852 68.868 0.005 0.000 0.932 41 T HN 0.412 nan 8.240 nan 0.000 0.469 42 E N 2.749 122.965 120.200 0.026 0.000 2.366 42 E HA 0.305 4.655 4.350 0.000 0.000 0.266 42 E C -0.318 176.294 176.600 0.020 0.000 1.015 42 E CA -0.267 56.150 56.400 0.028 0.000 0.906 42 E CB 0.205 29.922 29.700 0.028 0.000 0.979 42 E HN 0.492 nan 8.360 nan 0.000 0.443 43 V N 0.937 120.868 119.914 0.029 0.000 3.040 43 V HA 0.969 5.090 4.120 0.000 0.000 0.312 43 V C -0.849 175.266 176.094 0.036 0.000 1.115 43 V CA -0.675 61.643 62.300 0.030 0.000 0.998 43 V CB 1.894 33.739 31.823 0.037 0.000 1.042 43 V HN 0.740 nan 8.190 nan 0.000 0.433 44 A N 3.279 126.118 122.820 0.033 0.000 2.411 44 A HA 0.792 5.112 4.320 0.000 0.000 0.285 44 A C -1.245 176.362 177.584 0.039 0.000 1.129 44 A CA -0.419 51.636 52.037 0.029 0.000 0.736 44 A CB 1.206 20.209 19.000 0.005 0.000 1.186 44 A HN 1.637 nan 8.150 nan 0.000 0.445 45 L N 3.645 124.915 121.223 0.079 0.000 2.280 45 L HA 0.750 5.090 4.340 0.000 0.000 0.287 45 L C -0.984 175.941 176.870 0.091 0.000 1.023 45 L CA -0.656 54.259 54.840 0.125 0.000 0.819 45 L CB 1.257 43.449 42.059 0.221 0.000 1.212 45 L HN 0.649 nan 8.230 nan 0.000 0.420 46 L N 5.034 126.279 121.223 0.037 0.000 2.295 46 L HA 0.499 4.839 4.340 0.000 0.000 0.285 46 L C -0.370 176.522 176.870 0.037 0.000 1.035 46 L CA -0.111 54.712 54.840 -0.028 0.000 0.806 46 L CB 0.957 42.992 42.059 -0.041 0.000 1.214 46 L HN 0.734 nan 8.230 nan 0.000 0.426 47 K N 2.751 123.166 120.400 0.025 0.000 2.268 47 K HA 0.267 4.587 4.320 0.000 0.000 0.276 47 K C 0.616 177.223 176.600 0.012 0.000 1.080 47 K CA 0.315 56.649 56.287 0.078 0.000 0.910 47 K CB 0.876 33.475 32.500 0.165 0.000 1.163 47 K HN 0.881 nan 8.250 nan 0.000 0.465 48 S N 2.664 118.373 115.700 0.016 0.000 2.470 48 S HA 0.207 4.677 4.470 0.000 0.000 0.222 48 S C 0.976 175.576 174.600 0.000 0.000 1.024 48 S CA 0.203 58.399 58.200 -0.006 0.000 0.931 48 S CB -0.260 62.936 63.200 -0.007 0.000 0.791 48 S HN 0.967 nan 8.310 nan 0.000 0.513 49 G N 1.351 110.163 108.800 0.020 0.000 2.728 49 G HA2 -0.057 3.903 3.960 0.000 0.000 0.294 49 G HA3 -0.057 3.903 3.960 0.000 0.000 0.294 49 G C -0.816 174.099 174.900 0.024 0.000 1.342 49 G CA -0.379 44.734 45.100 0.021 0.000 0.866 49 G HN 0.391 nan 8.290 nan 0.000 0.534 50 I N 2.031 122.615 120.570 0.023 0.000 2.377 50 I HA 0.682 4.852 4.170 0.000 0.000 0.293 50 I C 1.209 177.338 176.117 0.020 0.000 0.987 50 I CA 1.029 62.348 61.300 0.030 0.000 1.185 50 I CB -0.047 37.972 38.000 0.031 0.000 1.341 50 I HN 2.438 nan 8.210 nan 0.000 0.455 51 G N 6.356 115.171 108.800 0.026 0.000 2.685 51 G HA2 -0.204 3.756 3.960 0.000 0.000 0.387 51 G HA3 -0.204 3.756 3.960 0.000 0.000 0.387 51 G C 0.408 175.312 174.900 0.006 0.000 1.324 51 G CA -0.229 44.882 45.100 0.018 0.000 0.878 51 G HN 0.596 nan 8.290 nan 0.000 0.527 52 K N -0.761 119.639 120.400 -0.001 0.000 2.031 52 K HA 0.148 4.468 4.320 0.000 0.000 0.205 52 K C 2.661 179.244 176.600 -0.028 0.000 1.049 52 K CA 1.488 57.776 56.287 0.001 0.000 0.939 52 K CB -0.243 32.255 32.500 -0.004 0.000 0.717 52 K HN 0.297 nan 8.250 nan 0.000 0.438 53 V N 1.390 121.281 119.914 -0.039 0.000 2.358 53 V HA -0.222 3.898 4.120 0.000 0.000 0.246 53 V C 2.298 178.369 176.094 -0.039 0.000 1.047 53 V CA 2.002 64.273 62.300 -0.048 0.000 1.035 53 V CB -0.558 31.237 31.823 -0.046 0.000 0.658 53 V HN 0.355 nan 8.190 nan 0.000 0.452 54 A N 0.100 122.903 122.820 -0.027 0.000 1.877 54 A HA -0.149 4.171 4.320 0.000 0.000 0.216 54 A C 2.433 180.000 177.584 -0.028 0.000 1.186 54 A CA 2.168 54.191 52.037 -0.024 0.000 0.620 54 A CB -0.849 18.144 19.000 -0.012 0.000 0.822 54 A HN 0.569 nan 8.150 nan 0.000 0.443 55 A N -0.262 122.543 122.820 -0.025 0.000 1.902 55 A HA 0.139 4.459 4.320 0.000 0.000 0.217 55 A C 2.490 180.043 177.584 -0.052 0.000 1.181 55 A CA 2.208 54.225 52.037 -0.033 0.000 0.623 55 A CB -0.951 18.032 19.000 -0.029 0.000 0.818 55 A HN 1.037 nan 8.150 nan 0.000 0.443 56 A N -0.425 122.360 122.820 -0.059 0.000 1.872 56 A HA 0.016 4.336 4.320 0.000 0.000 0.214 56 A C 2.219 179.770 177.584 -0.054 0.000 1.187 56 A CA 1.366 53.356 52.037 -0.078 0.000 0.614 56 A CB -0.662 18.275 19.000 -0.105 0.000 0.826 56 A HN 0.579 nan 8.150 nan 0.000 0.442 57 L N -0.407 120.788 121.223 -0.047 0.000 1.989 57 L HA -0.138 4.202 4.340 0.000 0.000 0.211 57 L C 2.559 179.403 176.870 -0.044 0.000 1.071 57 L CA 1.863 56.681 54.840 -0.037 0.000 0.749 57 L CB -0.792 41.245 42.059 -0.037 0.000 0.890 57 L HN 0.421 nan 8.230 nan 0.000 0.431 58 G N -0.888 107.882 108.800 -0.051 0.000 2.491 58 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 58 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 58 G C 1.610 176.471 174.900 -0.066 0.000 1.180 58 G CA 0.923 45.986 45.100 -0.061 0.000 0.774 58 G HN 0.614 nan 8.290 nan 0.000 0.562 59 A N -0.044 122.738 122.820 -0.063 0.000 1.933 59 A HA -0.004 4.316 4.320 0.000 0.000 0.218 59 A C 2.537 180.058 177.584 -0.104 0.000 1.175 59 A CA 2.470 54.462 52.037 -0.075 0.000 0.628 59 A CB -0.875 18.081 19.000 -0.072 0.000 0.814 59 A HN 0.320 nan 8.150 nan 0.000 0.444 60 T N 0.496 115.005 114.554 -0.075 0.000 2.777 60 T HA -0.061 4.289 4.350 0.000 0.000 0.266 60 T C 1.805 176.445 174.700 -0.100 0.000 1.040 60 T CA 1.432 63.478 62.100 -0.089 0.000 1.141 60 T CB -0.377 68.507 68.868 0.026 0.000 0.868 60 T HN 0.378 nan 8.240 nan 0.000 0.444 61 L N 0.385 121.582 121.223 -0.044 0.000 2.046 61 L HA -0.059 4.281 4.340 0.000 0.000 0.208 61 L C 2.445 179.323 176.870 0.012 0.000 1.077 61 L CA 0.758 55.606 54.840 0.013 0.000 0.747 61 L CB -0.584 41.425 42.059 -0.084 0.000 0.896 61 L HN 0.211 nan 8.230 nan 0.000 0.432 62 L N -0.164 121.020 121.223 -0.065 0.000 2.017 62 L HA -0.192 4.148 4.340 0.000 0.000 0.208 62 L C 2.329 179.147 176.870 -0.087 0.000 1.073 62 L CA 1.716 56.517 54.840 -0.065 0.000 0.745 62 L CB -0.406 41.609 42.059 -0.073 0.000 0.894 62 L HN 0.089 nan 8.230 nan 0.000 0.432 63 L N -0.829 120.285 121.223 -0.182 0.000 2.017 63 L HA -0.180 4.160 4.340 0.000 0.000 0.208 63 L C 2.657 179.362 176.870 -0.275 0.000 1.073 63 L CA 1.378 56.043 54.840 -0.291 0.000 0.745 63 L CB -0.804 40.903 42.059 -0.586 0.000 0.894 63 L HN 0.324 nan 8.230 nan 0.000 0.432 64 E N -0.381 119.662 120.200 -0.261 0.000 2.077 64 E HA -0.214 4.136 4.350 0.000 0.000 0.193 64 E C 2.104 178.584 176.600 -0.199 0.000 0.989 64 E CA 1.489 57.766 56.400 -0.205 0.000 0.800 64 E CB -0.171 29.441 29.700 -0.146 0.000 0.746 64 E HN 0.612 nan 8.360 nan 0.000 0.452 65 H N -1.432 117.574 119.070 -0.107 0.000 2.482 65 H HA 0.063 4.619 4.556 0.000 0.000 0.286 65 H C 1.752 177.041 175.328 -0.066 0.000 1.017 65 H CA 1.039 57.042 56.048 -0.075 0.000 1.322 65 H CB 0.255 29.974 29.762 -0.071 0.000 1.426 65 H HN 0.121 nan 8.280 nan 0.000 0.546 66 C N -0.637 118.676 119.300 0.020 0.000 3.270 66 C HA 0.180 4.640 4.460 0.000 0.000 0.369 66 C C 0.472 175.446 174.990 -0.027 0.000 1.326 66 C CA -0.480 58.538 59.018 -0.001 0.000 1.846 66 C CB 0.261 27.999 27.740 -0.002 0.000 2.534 66 C HN 0.477 nan 8.230 nan 0.000 0.649 67 K N 0.335 120.701 120.400 -0.055 0.000 3.156 67 K HA -0.160 4.160 4.320 0.000 0.000 0.266 67 K C -2.498 174.082 176.600 -0.033 0.000 0.966 67 K CA 0.293 56.546 56.287 -0.057 0.000 0.719 67 K CB -1.586 30.887 32.500 -0.045 0.000 1.333 67 K HN 0.469 nan 8.250 nan 0.000 0.468 68 P HA -0.012 nan 4.420 nan 0.000 0.269 68 P C 0.300 177.596 177.300 -0.007 0.000 1.209 68 P CA 0.059 63.150 63.100 -0.015 0.000 0.776 68 P CB 0.620 32.313 31.700 -0.012 0.000 0.876 69 D N 0.176 120.575 120.400 -0.002 0.000 2.144 69 D HA -0.038 4.602 4.640 0.000 0.000 0.200 69 D C 0.961 177.269 176.300 0.014 0.000 0.978 69 D CA 1.514 55.516 54.000 0.003 0.000 0.833 69 D CB 0.261 41.058 40.800 -0.005 0.000 0.961 69 D HN 0.337 nan 8.370 nan 0.000 0.470 70 V N -2.433 117.491 119.914 0.016 0.000 3.206 70 V HA 0.520 4.640 4.120 0.000 0.000 0.305 70 V C -1.195 174.927 176.094 0.047 0.000 1.257 70 V CA -1.113 61.208 62.300 0.035 0.000 1.057 70 V CB 3.029 34.864 31.823 0.018 0.000 1.075 70 V HN -0.213 nan 8.190 nan 0.000 0.443 71 I N 2.356 122.978 120.570 0.086 0.000 2.465 71 I HA 0.585 4.755 4.170 0.000 0.000 0.291 71 I C -0.660 175.528 176.117 0.119 0.000 1.014 71 I CA -0.606 60.752 61.300 0.096 0.000 1.093 71 I CB 1.737 39.806 38.000 0.115 0.000 1.267 71 I HN 0.641 nan 8.210 nan 0.000 0.431 72 I N 5.547 126.169 120.570 0.086 0.000 2.436 72 I HA 0.318 4.489 4.170 0.000 0.000 0.289 72 I C 0.099 176.269 176.117 0.087 0.000 1.010 72 I CA -0.493 60.861 61.300 0.089 0.000 1.098 72 I CB 1.988 40.020 38.000 0.054 0.000 1.266 72 I HN 0.533 nan 8.210 nan 0.000 0.434 73 N N 4.289 123.054 118.700 0.108 0.000 2.425 73 N HA 0.309 5.049 4.740 0.000 0.000 0.268 73 N C -0.888 174.667 175.510 0.076 0.000 0.991 73 N CA -0.055 53.045 53.050 0.084 0.000 0.931 73 N CB 1.453 39.993 38.487 0.088 0.000 1.130 73 N HN 0.577 nan 8.380 nan 0.000 0.493 74 T N 1.807 116.400 114.554 0.065 0.000 2.949 74 T HA 0.822 5.172 4.350 0.000 0.000 0.287 74 T C 0.065 174.805 174.700 0.067 0.000 1.034 74 T CA 0.416 62.553 62.100 0.061 0.000 1.018 74 T CB 1.246 70.146 68.868 0.052 0.000 1.135 74 T HN 0.846 nan 8.240 nan 0.000 0.532 75 G N 1.284 110.124 108.800 0.068 0.000 2.325 75 G HA2 0.290 4.251 3.960 0.000 0.000 0.285 75 G HA3 0.290 4.251 3.960 0.000 0.000 0.285 75 G C -0.384 174.574 174.900 0.096 0.000 1.303 75 G CA -0.018 45.133 45.100 0.084 0.000 0.970 75 G HN 1.353 nan 8.290 nan 0.000 0.490 76 S N -0.644 115.139 115.700 0.138 0.000 2.707 76 S HA 1.003 5.473 4.470 0.000 0.000 0.276 76 S C 0.260 174.964 174.600 0.173 0.000 1.179 76 S CA 0.792 59.093 58.200 0.169 0.000 0.992 76 S CB 1.736 65.089 63.200 0.255 0.000 1.030 76 S HN 2.605 nan 8.310 nan 0.000 0.554 77 A N -0.342 122.580 122.820 0.170 0.000 2.608 77 A HA 0.722 5.042 4.320 0.000 0.000 0.292 77 A C -0.239 177.410 177.584 0.109 0.000 1.066 77 A CA -0.514 51.596 52.037 0.123 0.000 0.676 77 A CB 0.561 19.608 19.000 0.078 0.000 1.277 77 A HN 1.506 nan 8.150 nan 0.000 0.413 78 G N 0.173 108.999 108.800 0.042 0.000 2.320 78 G HA2 0.556 4.516 3.960 0.000 0.000 0.300 78 G HA3 0.556 4.516 3.960 0.000 0.000 0.300 78 G C 0.332 175.234 174.900 0.002 0.000 1.126 78 G CA 0.307 45.408 45.100 0.001 0.000 0.896 78 G HN 1.345 nan 8.290 nan 0.000 0.436 79 G N 0.990 109.798 108.800 0.013 0.000 2.370 79 G HA2 0.436 4.396 3.960 0.000 0.000 0.272 79 G HA3 0.436 4.396 3.960 0.000 0.000 0.272 79 G C 0.620 175.520 174.900 -0.001 0.000 1.208 79 G CA -0.518 44.587 45.100 0.008 0.000 0.856 79 G HN 0.556 nan 8.290 nan 0.000 0.500 80 L N 1.761 122.985 121.223 0.001 0.000 2.653 80 L HA 0.296 4.636 4.340 0.000 0.000 0.230 80 L C 1.884 178.758 176.870 0.007 0.000 1.055 80 L CA 0.026 54.866 54.840 0.001 0.000 0.880 80 L CB 0.027 42.087 42.059 0.002 0.000 1.195 80 L HN 0.569 nan 8.230 nan 0.000 0.492 81 A N 1.531 124.356 122.820 0.009 0.000 2.477 81 A HA 0.222 4.542 4.320 0.000 0.000 0.246 81 A C -1.374 176.213 177.584 0.005 0.000 1.078 81 A CA -0.857 51.185 52.037 0.009 0.000 0.770 81 A CB -0.258 18.748 19.000 0.010 0.000 1.011 81 A HN 0.049 nan 8.150 nan 0.000 0.494 82 P HA -0.119 nan 4.420 nan 0.000 0.222 82 P C 1.039 178.339 177.300 -0.001 0.000 1.147 82 P CA 1.789 64.890 63.100 0.002 0.000 0.790 82 P CB -0.146 31.556 31.700 0.003 0.000 0.780 83 T N -3.488 111.066 114.554 -0.002 0.000 3.107 83 T HA 0.200 4.550 4.350 0.000 0.000 0.249 83 T C 0.819 175.514 174.700 -0.009 0.000 1.096 83 T CA -0.231 61.866 62.100 -0.005 0.000 1.012 83 T CB -0.613 68.253 68.868 -0.004 0.000 0.977 83 T HN -0.041 nan 8.240 nan 0.000 0.527 84 L N 1.525 122.743 121.223 -0.008 0.000 2.349 84 L HA 0.465 4.805 4.340 0.000 0.000 0.275 84 L C 0.258 177.113 176.870 -0.025 0.000 1.115 84 L CA -0.409 54.423 54.840 -0.013 0.000 0.820 84 L CB 0.867 42.922 42.059 -0.006 0.000 1.135 84 L HN 0.096 nan 8.230 nan 0.000 0.445 85 K N 1.580 121.957 120.400 -0.038 0.000 2.340 85 K HA 0.479 4.799 4.320 0.000 0.000 0.244 85 K C -1.082 175.464 176.600 -0.090 0.000 0.973 85 K CA -1.035 55.212 56.287 -0.066 0.000 0.828 85 K CB 2.365 34.823 32.500 -0.070 0.000 1.226 85 K HN 0.133 nan 8.250 nan 0.000 0.437 86 V N 1.958 121.776 119.914 -0.160 0.000 2.644 86 V HA 0.027 4.147 4.120 0.000 0.000 0.305 86 V C 1.360 177.357 176.094 -0.162 0.000 1.053 86 V CA 2.155 64.327 62.300 -0.214 0.000 1.186 86 V CB 0.156 31.664 31.823 -0.524 0.000 0.895 86 V HN 1.135 nan 8.190 nan 0.000 0.490 87 G N 3.837 112.586 108.800 -0.085 0.000 2.241 87 G HA2 -0.193 3.768 3.960 0.000 0.000 0.244 87 G HA3 -0.193 3.768 3.960 0.000 0.000 0.244 87 G C -0.012 174.874 174.900 -0.023 0.000 0.998 87 G CA 0.061 45.136 45.100 -0.042 0.000 0.621 87 G HN 0.678 nan 8.290 nan 0.000 0.519 88 D N 1.117 121.500 120.400 -0.027 0.000 2.382 88 D HA 0.420 5.060 4.640 0.000 0.000 0.240 88 D C 1.192 177.493 176.300 0.001 0.000 1.146 88 D CA -0.052 53.940 54.000 -0.014 0.000 0.897 88 D CB 0.633 41.424 40.800 -0.016 0.000 1.197 88 D HN 0.181 nan 8.370 nan 0.000 0.432 89 I N 1.160 121.733 120.570 0.004 0.000 2.472 89 I HA 0.169 4.339 4.170 0.000 0.000 0.290 89 I C 0.390 176.516 176.117 0.015 0.000 1.016 89 I CA -0.720 60.587 61.300 0.012 0.000 1.348 89 I CB 0.828 38.834 38.000 0.010 0.000 1.417 89 I HN 0.071 nan 8.210 nan 0.000 0.521 90 V N 4.400 124.328 119.914 0.023 0.000 2.540 90 V HA 0.722 4.842 4.120 0.000 0.000 0.302 90 V C -0.453 175.658 176.094 0.028 0.000 1.035 90 V CA -0.678 61.637 62.300 0.024 0.000 0.873 90 V CB 1.737 33.578 31.823 0.029 0.000 0.992 90 V HN 0.380 nan 8.190 nan 0.000 0.428 91 V N 4.079 124.007 119.914 0.023 0.000 2.495 91 V HA 0.567 4.687 4.120 0.000 0.000 0.298 91 V C 0.561 176.669 176.094 0.024 0.000 1.031 91 V CA -0.135 62.177 62.300 0.020 0.000 0.871 91 V CB 1.986 33.812 31.823 0.004 0.000 0.988 91 V HN 1.181 nan 8.190 nan 0.000 0.432 92 S N 1.509 117.231 115.700 0.037 0.000 2.505 92 S HA 0.163 4.633 4.470 0.000 0.000 0.276 92 S C 0.557 175.157 174.600 -0.000 0.000 1.274 92 S CA -0.226 58.005 58.200 0.052 0.000 1.053 92 S CB 0.945 64.227 63.200 0.136 0.000 0.919 92 S HN 0.890 nan 8.310 nan 0.000 0.490 93 D N 0.978 121.383 120.400 0.010 0.000 2.333 93 D HA 0.068 4.708 4.640 0.000 0.000 0.208 93 D C 0.430 176.742 176.300 0.019 0.000 0.984 93 D CA 0.406 54.399 54.000 -0.012 0.000 0.873 93 D CB -0.152 40.646 40.800 -0.004 0.000 0.935 93 D HN 0.905 nan 8.370 nan 0.000 0.521 94 E N -1.465 118.785 120.200 0.084 0.000 2.388 94 E HA 0.625 4.975 4.350 0.000 0.000 0.281 94 E C -1.883 174.825 176.600 0.180 0.000 1.046 94 E CA -1.369 55.122 56.400 0.152 0.000 0.825 94 E CB 1.227 30.982 29.700 0.091 0.000 1.243 94 E HN 0.031 nan 8.360 nan 0.000 0.438 95 A N 2.047 125.004 122.820 0.229 0.000 2.386 95 A HA 0.856 5.176 4.320 0.000 0.000 0.311 95 A C -0.848 176.754 177.584 0.030 0.000 1.068 95 A CA -0.756 51.346 52.037 0.108 0.000 0.743 95 A CB 1.414 20.456 19.000 0.070 0.000 1.258 95 A HN 0.571 nan 8.150 nan 0.000 0.429 96 R N 0.379 120.815 120.500 -0.106 0.000 2.725 96 R HA 0.397 4.737 4.340 0.000 0.000 0.277 96 R C -1.708 174.439 176.300 -0.256 0.000 0.987 96 R CA -0.616 55.383 56.100 -0.168 0.000 0.901 96 R CB 1.838 32.063 30.300 -0.125 0.000 1.207 96 R HN 0.741 nan 8.270 nan 0.000 0.463 97 Y N 1.975 122.255 120.300 -0.034 0.000 2.436 97 Y HA -0.006 4.544 4.550 0.000 0.000 0.336 97 Y C 1.634 177.463 175.900 -0.117 0.000 1.049 97 Y CA 0.072 58.110 58.100 -0.104 0.000 1.294 97 Y CB 0.548 38.975 38.460 -0.055 0.000 1.179 97 Y HN 0.762 nan 8.280 nan 0.000 0.520 98 H N -0.932 118.164 119.070 0.043 0.000 2.535 98 H HA -0.011 4.545 4.556 0.000 0.000 0.273 98 H C 0.451 176.034 175.328 0.425 0.000 0.983 98 H CA 0.930 57.083 56.048 0.175 0.000 1.238 98 H CB 0.085 29.881 29.762 0.056 0.000 1.412 98 H HN 0.597 nan 8.280 nan 0.000 0.562 99 D N 0.395 120.809 120.400 0.023 0.000 2.501 99 D HA 0.289 4.929 4.640 0.000 0.000 0.226 99 D C 0.184 176.461 176.300 -0.037 0.000 1.198 99 D CA -0.245 53.800 54.000 0.075 0.000 0.830 99 D CB -0.216 40.549 40.800 -0.058 0.000 1.014 99 D HN 0.470 nan 8.370 nan 0.000 0.496 100 A N 0.230 122.981 122.820 -0.115 0.000 2.317 100 A HA 0.572 4.892 4.320 0.000 0.000 0.327 100 A C -0.979 176.374 177.584 -0.384 0.000 1.178 100 A CA -0.646 51.263 52.037 -0.212 0.000 0.817 100 A CB 1.191 20.082 19.000 -0.182 0.000 1.189 100 A HN 0.073 nan 8.150 nan 0.000 0.489 101 D N 2.176 122.431 120.400 -0.241 0.000 2.365 101 D HA 0.322 4.962 4.640 0.000 0.000 0.235 101 D C -1.061 175.212 176.300 -0.044 0.000 1.368 101 D CA -0.163 53.710 54.000 -0.211 0.000 1.001 101 D CB 1.297 42.074 40.800 -0.040 0.000 1.364 101 D HN 0.131 nan 8.370 nan 0.000 0.577 102 V N 3.603 123.517 119.914 -0.001 0.000 2.854 102 V HA 0.082 4.202 4.120 0.000 0.000 0.366 102 V C 1.971 178.228 176.094 0.271 0.000 1.322 102 V CA 0.431 62.809 62.300 0.131 0.000 1.243 102 V CB 0.192 32.019 31.823 0.007 0.000 1.337 102 V HN 0.700 nan 8.190 nan 0.000 0.585 103 T N -1.806 112.848 114.554 0.167 0.000 3.007 103 T HA -0.078 4.272 4.350 0.000 0.000 0.270 103 T C 1.962 176.709 174.700 0.079 0.000 1.107 103 T CA 1.269 63.465 62.100 0.160 0.000 1.118 103 T CB -0.004 68.963 68.868 0.164 0.000 0.889 103 T HN 0.490 nan 8.240 nan 0.000 0.506 104 A N 0.940 123.762 122.820 0.003 0.000 2.024 104 A HA 0.136 4.456 4.320 0.000 0.000 0.220 104 A C 1.454 178.784 177.584 -0.423 0.000 1.164 104 A CA 0.849 52.746 52.037 -0.234 0.000 0.643 104 A CB -0.872 17.912 19.000 -0.360 0.000 0.806 104 A HN 0.587 nan 8.150 nan 0.000 0.451 105 F N -0.837 119.197 119.950 0.139 0.000 2.647 105 F HA 0.410 4.937 4.527 0.000 0.000 0.300 105 F C 1.614 177.396 175.800 -0.029 0.000 1.106 105 F CA 0.139 58.206 58.000 0.112 0.000 1.313 105 F CB 0.060 39.216 39.000 0.260 0.000 1.007 105 F HN 0.294 nan 8.300 nan 0.000 0.536 106 G N -0.360 108.497 108.800 0.095 0.000 2.160 106 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 106 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 106 G C -0.005 174.828 174.900 -0.112 0.000 1.008 106 G CA -0.337 44.750 45.100 -0.021 0.000 0.724 106 G HN 0.343 nan 8.290 nan 0.000 0.514 107 Y N 0.055 120.404 120.300 0.081 0.000 2.299 107 Y HA 0.461 5.011 4.550 0.000 0.000 0.335 107 Y C 1.109 177.032 175.900 0.039 0.000 1.287 107 Y CA -0.041 58.088 58.100 0.048 0.000 1.424 107 Y CB 0.539 39.024 38.460 0.042 0.000 1.326 107 Y HN 0.311 nan 8.280 nan 0.000 0.567 108 E N 0.805 121.115 120.200 0.183 0.000 2.383 108 E HA -0.003 4.347 4.350 0.000 0.000 0.264 108 E C -1.229 175.455 176.600 0.139 0.000 1.050 108 E CA -0.527 55.951 56.400 0.129 0.000 0.896 108 E CB 0.415 30.170 29.700 0.092 0.000 0.982 108 E HN 0.599 nan 8.360 nan 0.000 0.424 109 Y N 3.244 123.583 120.300 0.065 0.000 2.810 109 Y HA 0.097 4.647 4.550 0.000 0.000 0.332 109 Y C 1.248 177.259 175.900 0.186 0.000 1.243 109 Y CA 2.048 60.196 58.100 0.080 0.000 1.537 109 Y CB 0.422 38.866 38.460 -0.026 0.000 1.265 109 Y HN 0.778 nan 8.280 nan 0.000 0.572 110 G N 3.529 112.058 108.800 -0.450 0.000 2.234 110 G HA2 -0.309 3.651 3.960 0.000 0.000 0.235 110 G HA3 -0.309 3.651 3.960 0.000 0.000 0.235 110 G C 0.180 175.137 174.900 0.094 0.000 0.997 110 G CA 0.183 45.309 45.100 0.044 0.000 0.623 110 G HN 0.766 nan 8.290 nan 0.000 0.514 111 Q N 0.652 120.474 119.800 0.036 0.000 2.267 111 Q HA 0.657 4.997 4.340 0.000 0.000 0.255 111 Q C -0.031 175.947 176.000 -0.036 0.000 0.923 111 Q CA -0.555 55.269 55.803 0.034 0.000 0.925 111 Q CB 0.520 29.300 28.738 0.070 0.000 1.195 111 Q HN 0.437 nan 8.270 nan 0.000 0.417 112 L N 6.245 127.449 121.223 -0.031 0.000 2.325 112 L HA 0.452 4.792 4.340 0.000 0.000 0.279 112 L C -2.087 174.633 176.870 -0.249 0.000 1.054 112 L CA -2.393 52.355 54.840 -0.153 0.000 0.804 112 L CB 1.363 43.384 42.059 -0.064 0.000 1.200 112 L HN 0.610 nan 8.230 nan 0.000 0.436 113 P HA 0.023 nan 4.420 nan 0.000 0.262 113 P C 0.698 177.913 177.300 -0.140 0.000 1.182 113 P CA 0.835 63.639 63.100 -0.493 0.000 0.761 113 P CB 0.630 31.943 31.700 -0.645 0.000 0.795 114 G N 1.033 109.825 108.800 -0.014 0.000 2.194 114 G HA2 -0.221 3.740 3.960 0.000 0.000 0.236 114 G HA3 -0.221 3.740 3.960 0.000 0.000 0.236 114 G C 0.152 175.058 174.900 0.009 0.000 0.987 114 G CA -0.084 45.026 45.100 0.018 0.000 0.635 114 G HN 0.664 nan 8.290 nan 0.000 0.520 115 C N 2.176 121.443 119.300 -0.055 0.000 2.595 115 C HA 0.825 5.285 4.460 0.000 0.000 0.338 115 C C -1.638 173.210 174.990 -0.236 0.000 1.219 115 C CA -1.254 57.661 59.018 -0.172 0.000 1.811 115 C CB 1.929 29.543 27.740 -0.211 0.000 2.313 115 C HN 0.403 nan 8.230 nan 0.000 0.499 116 P HA 0.175 nan 4.420 nan 0.000 0.272 116 P C 0.094 177.122 177.300 -0.454 0.000 1.240 116 P CA 0.170 63.033 63.100 -0.396 0.000 0.791 116 P CB 0.602 32.014 31.700 -0.479 0.000 0.978 117 A N 1.337 124.002 122.820 -0.258 0.000 2.019 117 A HA 0.187 4.507 4.320 0.000 0.000 0.219 117 A C 1.201 178.637 177.584 -0.247 0.000 1.164 117 A CA 1.720 53.657 52.037 -0.167 0.000 0.644 117 A CB -1.024 17.951 19.000 -0.042 0.000 0.805 117 A HN 0.741 nan 8.150 nan 0.000 0.449 118 G N -2.675 105.886 108.800 -0.398 0.000 2.695 118 G HA2 0.537 4.497 3.960 0.000 0.000 0.290 118 G HA3 0.537 4.497 3.960 0.000 0.000 0.290 118 G C -1.330 173.209 174.900 -0.603 0.000 1.410 118 G CA -0.755 44.116 45.100 -0.381 0.000 0.844 118 G HN 0.035 nan 8.290 nan 0.000 0.478 119 F N 0.683 120.608 119.950 -0.041 0.000 2.449 119 F HA 0.489 5.016 4.527 0.000 0.000 0.342 119 F C 0.656 176.597 175.800 0.235 0.000 1.127 119 F CA -0.717 57.318 58.000 0.058 0.000 0.975 119 F CB 2.353 41.336 39.000 -0.029 0.000 1.146 119 F HN 0.011 nan 8.300 nan 0.000 0.444 120 K N 2.387 122.984 120.400 0.329 0.000 2.276 120 K HA 0.642 4.962 4.320 0.000 0.000 0.283 120 K C 0.082 176.706 176.600 0.041 0.000 1.044 120 K CA -0.500 55.893 56.287 0.178 0.000 0.944 120 K CB 1.165 33.717 32.500 0.086 0.000 1.012 120 K HN 0.735 nan 8.250 nan 0.000 0.472 121 A N 2.532 125.189 122.820 -0.272 0.000 2.313 121 A HA 0.047 4.367 4.320 0.000 0.000 0.261 121 A C -0.367 176.956 177.584 -0.436 0.000 1.090 121 A CA -0.359 51.144 52.037 -0.892 0.000 0.807 121 A CB 0.309 18.890 19.000 -0.699 0.000 1.055 121 A HN 0.826 nan 8.150 nan 0.000 0.492 122 D N -0.160 119.971 120.400 -0.449 0.000 2.348 122 D HA 0.193 4.833 4.640 0.000 0.000 0.253 122 D C 0.329 176.543 176.300 -0.143 0.000 1.161 122 D CA -0.141 53.734 54.000 -0.209 0.000 0.876 122 D CB 0.660 41.363 40.800 -0.161 0.000 1.160 122 D HN 0.417 nan 8.370 nan 0.000 0.459 123 D N 3.019 123.366 120.400 -0.088 0.000 2.123 123 D HA -0.152 4.488 4.640 0.000 0.000 0.196 123 D C 1.527 177.794 176.300 -0.055 0.000 0.992 123 D CA 1.198 55.160 54.000 -0.063 0.000 0.833 123 D CB 0.159 40.936 40.800 -0.039 0.000 0.954 123 D HN 0.492 nan 8.370 nan 0.000 0.455 124 K N 0.200 120.571 120.400 -0.049 0.000 2.057 124 K HA -0.049 4.271 4.320 0.000 0.000 0.207 124 K C 2.350 178.922 176.600 -0.047 0.000 1.049 124 K CA 0.582 56.844 56.287 -0.041 0.000 0.931 124 K CB -0.139 32.341 32.500 -0.034 0.000 0.714 124 K HN 0.134 nan 8.250 nan 0.000 0.440 125 L N 0.785 121.971 121.223 -0.062 0.000 2.046 125 L HA -0.192 4.148 4.340 0.000 0.000 0.208 125 L C 2.371 179.204 176.870 -0.061 0.000 1.077 125 L CA 1.192 55.994 54.840 -0.063 0.000 0.747 125 L CB -0.450 41.557 42.059 -0.087 0.000 0.896 125 L HN 0.177 nan 8.230 nan 0.000 0.432 126 I N -0.140 120.385 120.570 -0.076 0.000 2.226 126 I HA -0.275 3.895 4.170 0.000 0.000 0.245 126 I C 2.805 178.899 176.117 -0.038 0.000 1.100 126 I CA 1.146 62.410 61.300 -0.060 0.000 1.374 126 I CB -0.435 37.525 38.000 -0.067 0.000 1.057 126 I HN 0.202 nan 8.210 nan 0.000 0.413 127 A N 0.732 123.531 122.820 -0.036 0.000 1.902 127 A HA -0.150 4.170 4.320 0.000 0.000 0.217 127 A C 2.545 180.116 177.584 -0.020 0.000 1.181 127 A CA 1.796 53.818 52.037 -0.024 0.000 0.623 127 A CB -0.805 18.182 19.000 -0.023 0.000 0.818 127 A HN 0.426 nan 8.150 nan 0.000 0.443 128 A N -0.126 122.680 122.820 -0.023 0.000 1.933 128 A HA 0.157 4.477 4.320 0.000 0.000 0.218 128 A C 2.490 180.066 177.584 -0.014 0.000 1.175 128 A CA 2.057 54.083 52.037 -0.018 0.000 0.628 128 A CB -0.975 18.012 19.000 -0.022 0.000 0.814 128 A HN 1.051 nan 8.150 nan 0.000 0.444 129 A N -0.160 122.650 122.820 -0.017 0.000 1.902 129 A HA -0.175 4.145 4.320 0.000 0.000 0.217 129 A C 1.930 179.510 177.584 -0.008 0.000 1.181 129 A CA 1.603 53.634 52.037 -0.010 0.000 0.623 129 A CB -0.488 18.505 19.000 -0.012 0.000 0.818 129 A HN 0.636 nan 8.150 nan 0.000 0.443 130 E N -0.327 119.867 120.200 -0.011 0.000 2.152 130 E HA -0.052 4.298 4.350 0.000 0.000 0.192 130 E C 2.291 178.887 176.600 -0.006 0.000 0.983 130 E CA 0.746 57.141 56.400 -0.008 0.000 0.818 130 E CB -0.246 29.448 29.700 -0.009 0.000 0.758 130 E HN 0.621 nan 8.360 nan 0.000 0.467 131 A N 0.990 123.806 122.820 -0.006 0.000 1.902 131 A HA -0.179 4.141 4.320 0.000 0.000 0.217 131 A C 2.447 180.029 177.584 -0.002 0.000 1.181 131 A CA 1.091 53.126 52.037 -0.004 0.000 0.623 131 A CB -0.815 18.182 19.000 -0.005 0.000 0.818 131 A HN 0.332 nan 8.150 nan 0.000 0.443 132 C N -0.727 118.571 119.300 -0.002 0.000 2.429 132 C HA -0.078 4.382 4.460 0.000 0.000 0.277 132 C C 2.538 177.529 174.990 0.000 0.000 1.262 132 C CA 0.920 59.938 59.018 0.000 0.000 1.733 132 C CB -1.378 26.362 27.740 0.001 0.000 2.010 132 C HN 0.630 nan 8.230 nan 0.000 0.483 133 I N 1.416 121.985 120.570 -0.000 0.000 2.226 133 I HA -0.239 3.931 4.170 0.000 0.000 0.245 133 I C 2.745 178.862 176.117 -0.001 0.000 1.100 133 I CA 1.650 62.950 61.300 -0.000 0.000 1.374 133 I CB -0.487 37.513 38.000 -0.000 0.000 1.057 133 I HN 0.296 nan 8.210 nan 0.000 0.413 134 A N 0.409 123.229 122.820 -0.001 0.000 1.877 134 A HA -0.241 4.079 4.320 0.000 0.000 0.216 134 A C 2.194 179.777 177.584 -0.001 0.000 1.186 134 A CA 1.836 53.873 52.037 -0.001 0.000 0.620 134 A CB -0.617 18.382 19.000 -0.002 0.000 0.822 134 A HN 0.461 nan 8.150 nan 0.000 0.443 135 E N -0.366 119.834 120.200 -0.000 0.000 2.150 135 E HA -0.063 4.287 4.350 0.000 0.000 0.193 135 E C 1.602 178.202 176.600 0.000 0.000 0.985 135 E CA 0.896 57.296 56.400 0.000 0.000 0.814 135 E CB -0.198 29.502 29.700 0.001 0.000 0.752 135 E HN 0.607 nan 8.360 nan 0.000 0.466 136 L N 0.507 121.731 121.223 0.000 0.000 2.558 136 L HA 0.057 4.397 4.340 0.000 0.000 0.225 136 L C 0.438 177.308 176.870 -0.000 0.000 1.128 136 L CA -0.184 54.657 54.840 0.000 0.000 0.868 136 L CB -0.220 41.839 42.059 0.001 0.000 1.006 136 L HN 0.156 nan 8.230 nan 0.000 0.454 137 N N 0.771 119.470 118.700 -0.001 0.000 2.740 137 N HA -0.202 4.539 4.740 0.000 0.000 0.248 137 N C -0.615 174.894 175.510 -0.002 0.000 1.062 137 N CA 0.524 53.573 53.050 -0.002 0.000 0.704 137 N CB -1.187 37.299 38.487 -0.002 0.000 0.968 137 N HN 0.249 nan 8.380 nan 0.000 0.547 138 L N -0.494 120.728 121.223 -0.002 0.000 2.387 138 L HA 0.446 4.787 4.340 0.000 0.000 0.266 138 L C 0.876 177.744 176.870 -0.004 0.000 1.059 138 L CA -1.050 53.788 54.840 -0.003 0.000 0.801 138 L CB 0.944 43.002 42.059 -0.001 0.000 1.223 138 L HN 0.198 nan 8.230 nan 0.000 0.456 139 N N 0.753 119.449 118.700 -0.006 0.000 2.438 139 N HA 0.633 5.374 4.740 0.000 0.000 0.282 139 N C -1.194 174.314 175.510 -0.004 0.000 1.037 139 N CA -0.119 52.928 53.050 -0.006 0.000 0.942 139 N CB 1.452 39.933 38.487 -0.010 0.000 1.136 139 N HN 0.718 nan 8.380 nan 0.000 0.481 140 A N 2.076 124.895 122.820 -0.002 0.000 2.556 140 A HA 0.745 5.065 4.320 0.000 0.000 0.294 140 A C -1.463 176.123 177.584 0.002 0.000 1.091 140 A CA -0.586 51.452 52.037 0.001 0.000 0.704 140 A CB 1.319 20.320 19.000 0.002 0.000 1.300 140 A HN 0.398 nan 8.150 nan 0.000 0.406 141 V N 0.936 120.854 119.914 0.005 0.000 2.656 141 V HA 0.598 4.718 4.120 0.000 0.000 0.307 141 V C 0.033 176.132 176.094 0.009 0.000 1.051 141 V CA -0.659 61.645 62.300 0.007 0.000 0.893 141 V CB 1.781 33.609 31.823 0.008 0.000 0.999 141 V HN 0.958 nan 8.190 nan 0.000 0.426 142 R N 1.974 122.478 120.500 0.008 0.000 2.474 142 R HA 0.793 5.134 4.340 0.000 0.000 0.295 142 R C 0.125 176.433 176.300 0.013 0.000 0.980 142 R CA 0.496 56.601 56.100 0.008 0.000 0.934 142 R CB 1.697 31.998 30.300 0.001 0.000 1.101 142 R HN 1.077 nan 8.270 nan 0.000 0.469 143 G N 2.376 111.187 108.800 0.019 0.000 2.344 143 G HA2 0.098 4.058 3.960 0.000 0.000 0.282 143 G HA3 0.098 4.058 3.960 0.000 0.000 0.282 143 G C -1.993 172.928 174.900 0.036 0.000 1.281 143 G CA -0.818 44.297 45.100 0.026 0.000 0.877 143 G HN 0.575 nan 8.290 nan 0.000 0.494 144 L N 0.939 122.188 121.223 0.042 0.000 2.410 144 L HA 0.712 5.052 4.340 0.000 0.000 0.273 144 L C -0.018 176.869 176.870 0.029 0.000 1.152 144 L CA -0.222 54.645 54.840 0.045 0.000 0.855 144 L CB 0.151 42.246 42.059 0.060 0.000 1.129 144 L HN 0.417 nan 8.230 nan 0.000 0.463 145 I N 5.914 126.500 120.570 0.028 0.000 2.441 145 I HA 0.415 4.586 4.170 0.000 0.000 0.295 145 I C -0.462 175.633 176.117 -0.037 0.000 0.994 145 I CA -1.020 60.287 61.300 0.011 0.000 1.144 145 I CB 1.897 39.923 38.000 0.043 0.000 1.314 145 I HN 0.536 nan 8.210 nan 0.000 0.445 146 V N 2.092 121.973 119.914 -0.055 0.000 2.667 146 V HA 0.710 4.831 4.120 0.000 0.000 0.308 146 V C -0.143 175.978 176.094 0.046 0.000 1.048 146 V CA -0.334 61.906 62.300 -0.100 0.000 0.928 146 V CB 1.570 33.253 31.823 -0.233 0.000 1.004 146 V HN 0.719 nan 8.190 nan 0.000 0.444 147 S N 1.737 117.442 115.700 0.009 0.000 2.566 147 S HA 0.996 5.466 4.470 0.000 0.000 0.298 147 S C 0.134 174.638 174.600 -0.160 0.000 1.083 147 S CA -0.099 58.115 58.200 0.024 0.000 0.978 147 S CB 1.779 64.980 63.200 0.003 0.000 1.073 147 S HN 1.561 nan 8.310 nan 0.000 0.491 148 G N -0.064 108.645 108.800 -0.153 0.000 2.645 148 G HA2 0.509 4.470 3.960 0.000 0.000 0.292 148 G HA3 0.509 4.470 3.960 0.000 0.000 0.292 148 G C -1.551 173.326 174.900 -0.040 0.000 1.415 148 G CA -0.594 44.323 45.100 -0.305 0.000 0.785 148 G HN 0.504 nan 8.290 nan 0.000 0.483 149 D N 0.469 120.851 120.400 -0.030 0.000 2.460 149 D HA 0.496 5.136 4.640 0.000 0.000 0.229 149 D C 0.578 176.913 176.300 0.058 0.000 1.170 149 D CA 0.371 54.380 54.000 0.015 0.000 0.827 149 D CB 0.708 41.502 40.800 -0.009 0.000 0.973 149 D HN 0.616 nan 8.370 nan 0.000 0.496 150 A N 0.268 123.149 122.820 0.102 0.000 2.386 150 A HA 0.528 4.848 4.320 0.000 0.000 0.311 150 A C -1.095 176.566 177.584 0.129 0.000 1.068 150 A CA -0.744 51.368 52.037 0.126 0.000 0.743 150 A CB 1.102 20.189 19.000 0.144 0.000 1.258 150 A HN 0.118 nan 8.150 nan 0.000 0.429 151 F N 4.354 124.304 119.950 -0.000 0.000 2.413 151 F HA 0.448 4.975 4.527 0.000 0.000 0.359 151 F C -0.081 175.709 175.800 -0.016 0.000 1.122 151 F CA -0.811 57.164 58.000 -0.041 0.000 1.160 151 F CB 0.406 39.341 39.000 -0.109 0.000 1.146 151 F HN 0.373 nan 8.300 nan 0.000 0.514 152 I N 5.633 125.895 120.570 -0.512 0.000 2.452 152 I HA 0.056 4.227 4.170 0.000 0.000 0.287 152 I C 0.005 175.931 176.117 -0.319 0.000 1.079 152 I CA 0.034 61.145 61.300 -0.314 0.000 1.387 152 I CB 0.541 38.385 38.000 -0.260 0.000 1.404 152 I HN 0.630 nan 8.210 nan 0.000 0.522 153 N N 4.732 123.385 118.700 -0.078 0.000 2.646 153 N HA 0.391 5.131 4.740 0.000 0.000 0.296 153 N C 0.132 175.664 175.510 0.037 0.000 1.886 153 N CA 0.541 53.617 53.050 0.044 0.000 0.855 153 N CB 0.568 39.143 38.487 0.146 0.000 1.336 153 N HN 0.934 nan 8.380 nan 0.000 0.496 154 G N 0.522 109.327 108.800 0.009 0.000 2.601 154 G HA2 -0.100 3.860 3.960 0.000 0.000 0.252 154 G HA3 -0.100 3.860 3.960 0.000 0.000 0.252 154 G C 0.236 175.139 174.900 0.005 0.000 1.294 154 G CA 0.096 45.203 45.100 0.013 0.000 0.912 154 G HN 1.224 nan 8.290 nan 0.000 0.574 155 S N -3.457 112.249 115.700 0.009 0.000 3.330 155 S HA -0.261 4.209 4.470 0.000 0.000 0.630 155 S C 1.854 176.453 174.600 -0.000 0.000 2.776 155 S CA 2.205 60.409 58.200 0.006 0.000 3.494 155 S CB -1.338 61.867 63.200 0.008 0.000 0.291 155 S HN 2.152 nan 8.310 nan 0.000 1.451 156 V N 2.217 122.132 119.914 0.001 0.000 2.407 156 V HA -0.068 4.052 4.120 0.000 0.000 0.248 156 V C 2.667 178.763 176.094 0.002 0.000 1.055 156 V CA 2.780 65.080 62.300 -0.001 0.000 1.049 156 V CB -1.640 30.186 31.823 0.004 0.000 0.662 156 V HN 0.998 nan 8.190 nan 0.000 0.455 157 G N -0.088 108.714 108.800 0.003 0.000 2.446 157 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 157 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 157 G C 1.574 176.450 174.900 -0.041 0.000 1.168 157 G CA 1.214 46.312 45.100 -0.004 0.000 0.771 157 G HN 0.444 nan 8.290 nan 0.000 0.551 158 L N 1.301 122.500 121.223 -0.039 0.000 2.056 158 L HA 0.243 4.583 4.340 0.000 0.000 0.207 158 L C 3.038 179.896 176.870 -0.020 0.000 1.078 158 L CA 2.040 56.852 54.840 -0.047 0.000 0.749 158 L CB -0.764 41.275 42.059 -0.034 0.000 0.901 158 L HN 0.229 nan 8.230 nan 0.000 0.433 159 A N -0.544 122.272 122.820 -0.007 0.000 1.933 159 A HA -0.265 4.055 4.320 0.000 0.000 0.218 159 A C 2.451 180.051 177.584 0.026 0.000 1.175 159 A CA 1.955 53.995 52.037 0.006 0.000 0.628 159 A CB -0.612 18.384 19.000 -0.008 0.000 0.814 159 A HN 0.507 nan 8.150 nan 0.000 0.444 160 K N -0.264 120.147 120.400 0.018 0.000 2.026 160 K HA -0.103 4.217 4.320 0.000 0.000 0.208 160 K C 1.806 178.451 176.600 0.076 0.000 1.048 160 K CA 1.680 57.991 56.287 0.039 0.000 0.929 160 K CB -0.327 32.199 32.500 0.042 0.000 0.713 160 K HN 0.498 nan 8.250 nan 0.000 0.439 161 I N 0.796 121.398 120.570 0.053 0.000 2.226 161 I HA -0.278 3.893 4.170 0.000 0.000 0.245 161 I C 2.486 178.687 176.117 0.139 0.000 1.100 161 I CA 1.212 62.581 61.300 0.116 0.000 1.374 161 I CB -0.229 37.727 38.000 -0.073 0.000 1.057 161 I HN 0.169 nan 8.210 nan 0.000 0.413 162 R N -0.504 120.039 120.500 0.072 0.000 2.096 162 R HA -0.202 4.138 4.340 0.000 0.000 0.235 162 R C 2.373 178.704 176.300 0.051 0.000 1.127 162 R CA 1.305 57.443 56.100 0.062 0.000 0.968 162 R CB -0.658 29.667 30.300 0.041 0.000 0.861 162 R HN 0.554 nan 8.270 nan 0.000 0.440 163 H N 0.794 119.841 119.070 -0.037 0.000 2.326 163 H HA -0.018 4.538 4.556 0.000 0.000 0.301 163 H C 1.324 176.554 175.328 -0.162 0.000 1.081 163 H CA 1.309 57.304 56.048 -0.088 0.000 1.334 163 H CB 0.320 30.019 29.762 -0.105 0.000 1.385 163 H HN 0.135 nan 8.280 nan 0.000 0.504 164 N N 0.037 118.552 118.700 -0.308 0.000 2.300 164 N HA -0.071 4.669 4.740 0.000 0.000 0.179 164 N C -0.285 174.718 175.510 -0.845 0.000 1.016 164 N CA 0.703 53.345 53.050 -0.680 0.000 0.876 164 N CB 0.192 38.208 38.487 -0.785 0.000 0.979 164 N HN 0.199 nan 8.380 nan 0.000 0.432 165 F N 0.273 120.188 119.950 -0.060 0.000 2.584 165 F HA 0.358 4.885 4.527 0.000 0.000 0.328 165 F C -1.746 174.040 175.800 -0.024 0.000 1.407 165 F CA -1.724 56.269 58.000 -0.011 0.000 1.145 165 F CB 1.715 40.746 39.000 0.051 0.000 1.440 165 F HN -0.147 nan 8.300 nan 0.000 0.580 166 P HA -0.213 nan 4.420 nan 0.000 0.222 166 P C 1.290 178.622 177.300 0.054 0.000 1.147 166 P CA 1.288 64.404 63.100 0.027 0.000 0.790 166 P CB 0.260 31.943 31.700 -0.029 0.000 0.780 167 Q N -0.316 119.533 119.800 0.081 0.000 2.425 167 Q HA 0.136 4.476 4.340 0.000 0.000 0.204 167 Q C 0.613 176.664 176.000 0.085 0.000 0.933 167 Q CA 0.101 55.948 55.803 0.073 0.000 0.939 167 Q CB -0.589 28.191 28.738 0.071 0.000 1.044 167 Q HN 0.029 nan 8.270 nan 0.000 0.513 168 A N 2.186 125.076 122.820 0.117 0.000 2.488 168 A HA 0.307 4.628 4.320 0.000 0.000 0.249 168 A C 1.178 178.789 177.584 0.044 0.000 1.083 168 A CA -0.192 51.890 52.037 0.076 0.000 0.768 168 A CB -0.203 18.836 19.000 0.066 0.000 1.017 168 A HN 0.573 nan 8.150 nan 0.000 0.496 169 I N -0.420 120.169 120.570 0.031 0.000 3.427 169 I HA 0.554 4.724 4.170 0.000 0.000 0.288 169 I C 0.661 176.787 176.117 0.016 0.000 1.249 169 I CA 0.713 62.027 61.300 0.022 0.000 1.421 169 I CB 0.098 38.112 38.000 0.022 0.000 1.086 169 I HN 0.615 nan 8.210 nan 0.000 0.448 170 A N 0.362 123.189 122.820 0.012 0.000 2.608 170 A HA 0.726 5.046 4.320 0.000 0.000 0.292 170 A C -1.500 176.084 177.584 0.000 0.000 1.066 170 A CA -0.407 51.635 52.037 0.008 0.000 0.676 170 A CB 1.730 20.743 19.000 0.022 0.000 1.277 170 A HN 0.073 nan 8.150 nan 0.000 0.413 171 V N 0.869 120.778 119.914 -0.008 0.000 2.789 171 V HA 0.901 5.021 4.120 0.000 0.000 0.311 171 V C -0.826 175.277 176.094 0.015 0.000 1.073 171 V CA 0.096 62.395 62.300 -0.002 0.000 0.921 171 V CB 1.852 33.636 31.823 -0.065 0.000 1.009 171 V HN 1.534 nan 8.190 nan 0.000 0.426 172 E N 5.110 125.342 120.200 0.053 0.000 2.310 172 E HA 0.507 4.858 4.350 0.000 0.000 0.243 172 E C -0.574 176.072 176.600 0.077 0.000 1.027 172 E CA -0.588 55.847 56.400 0.059 0.000 0.887 172 E CB 1.134 30.875 29.700 0.068 0.000 1.828 172 E HN 0.423 nan 8.360 nan 0.000 0.456 173 M N -0.604 119.037 119.600 0.069 0.000 2.300 173 M HA 0.372 4.852 4.480 0.000 0.000 0.313 173 M C -0.080 176.245 176.300 0.042 0.000 0.988 173 M CA 0.256 55.593 55.300 0.061 0.000 1.012 173 M CB 0.641 33.284 32.600 0.071 0.000 1.586 173 M HN 0.490 nan 8.290 nan 0.000 0.562 174 E N 0.252 120.470 120.200 0.031 0.000 2.505 174 E HA 0.304 4.654 4.350 0.000 0.000 0.212 174 E C 1.838 178.415 176.600 -0.038 0.000 0.825 174 E CA 0.543 56.947 56.400 0.007 0.000 1.333 174 E CB 0.088 29.796 29.700 0.013 0.000 1.319 174 E HN 0.292 nan 8.360 nan 0.000 0.658 175 A N 0.793 123.591 122.820 -0.037 0.000 1.892 175 A HA -0.238 4.082 4.320 0.000 0.000 0.218 175 A C 2.211 179.662 177.584 -0.220 0.000 1.188 175 A CA 2.374 54.361 52.037 -0.085 0.000 0.631 175 A CB -1.174 17.816 19.000 -0.016 0.000 0.822 175 A HN 0.246 nan 8.150 nan 0.000 0.447 176 T N 0.103 114.519 114.554 -0.230 0.000 2.788 176 T HA 0.036 4.386 4.350 0.000 0.000 0.268 176 T C 2.162 176.586 174.700 -0.461 0.000 1.044 176 T CA 1.454 63.290 62.100 -0.440 0.000 1.139 176 T CB -0.388 68.106 68.868 -0.624 0.000 0.867 176 T HN 0.616 nan 8.240 nan 0.000 0.454 177 A N 1.056 123.777 122.820 -0.164 0.000 1.898 177 A HA 0.045 4.365 4.320 0.000 0.000 0.216 177 A C 2.259 179.715 177.584 -0.214 0.000 1.181 177 A CA 0.988 52.985 52.037 -0.065 0.000 0.620 177 A CB -0.694 18.313 19.000 0.013 0.000 0.819 177 A HN 0.495 nan 8.150 nan 0.000 0.442 178 I N -0.132 120.296 120.570 -0.238 0.000 2.179 178 I HA -0.291 3.880 4.170 0.000 0.000 0.242 178 I C 2.976 178.819 176.117 -0.457 0.000 1.088 178 I CA 1.095 62.239 61.300 -0.259 0.000 1.357 178 I CB -0.300 37.578 38.000 -0.203 0.000 1.051 178 I HN 0.351 nan 8.210 nan 0.000 0.409 179 A N -0.232 122.117 122.820 -0.785 0.000 1.908 179 A HA -0.316 4.004 4.320 0.000 0.000 0.218 179 A C 2.225 179.250 177.584 -0.933 0.000 1.181 179 A CA 2.132 53.409 52.037 -1.267 0.000 0.627 179 A CB -1.192 16.949 19.000 -1.430 0.000 0.818 179 A HN 0.599 nan 8.150 nan 0.000 0.445 180 H N -0.941 117.411 119.070 -1.196 0.000 2.326 180 H HA -0.083 4.473 4.556 0.000 0.000 0.301 180 H C 1.968 177.100 175.328 -0.327 0.000 1.081 180 H CA 1.419 56.791 56.048 -1.126 0.000 1.334 180 H CB 0.079 29.418 29.762 -0.706 0.000 1.385 180 H HN 0.198 nan 8.280 nan 0.000 0.504 181 V N 0.197 120.061 119.914 -0.083 0.000 2.287 181 V HA -0.351 3.769 4.120 0.000 0.000 0.248 181 V C 2.826 179.042 176.094 0.203 0.000 1.053 181 V CA 1.723 64.069 62.300 0.077 0.000 1.027 181 V CB -0.654 31.184 31.823 0.026 0.000 0.646 181 V HN 0.691 nan 8.190 nan 0.000 0.447 182 C N -0.523 118.813 119.300 0.061 0.000 2.413 182 C HA -0.196 4.265 4.460 0.000 0.000 0.277 182 C C 2.742 177.860 174.990 0.214 0.000 1.265 182 C CA 1.452 60.556 59.018 0.144 0.000 1.752 182 C CB -1.287 26.516 27.740 0.105 0.000 1.998 182 C HN 0.799 nan 8.230 nan 0.000 0.489 183 H N 1.446 120.570 119.070 0.091 0.000 2.319 183 H HA -0.114 4.442 4.556 0.000 0.000 0.299 183 H C 1.873 177.282 175.328 0.136 0.000 1.092 183 H CA 2.229 58.380 56.048 0.171 0.000 1.302 183 H CB -0.238 29.678 29.762 0.256 0.000 1.373 183 H HN 0.360 nan 8.280 nan 0.000 0.497 184 N N -0.614 118.168 118.700 0.136 0.000 2.331 184 N HA -0.074 4.666 4.740 0.000 0.000 0.180 184 N C 0.557 175.917 175.510 -0.251 0.000 1.019 184 N CA 0.903 53.914 53.050 -0.066 0.000 0.881 184 N CB -0.064 38.383 38.487 -0.067 0.000 0.972 184 N HN 0.382 nan 8.380 nan 0.000 0.435 185 F N 0.380 120.332 119.950 0.004 0.000 2.664 185 F HA 0.274 4.801 4.527 0.000 0.000 0.303 185 F C 0.303 176.097 175.800 -0.010 0.000 1.092 185 F CA -0.366 57.632 58.000 -0.004 0.000 1.305 185 F CB 0.034 39.036 39.000 0.004 0.000 1.054 185 F HN -0.126 nan 8.300 nan 0.000 0.565 186 N N 0.874 119.634 118.700 0.101 0.000 2.740 186 N HA -0.159 4.581 4.740 0.000 0.000 0.248 186 N C -0.969 174.607 175.510 0.110 0.000 1.062 186 N CA 0.375 53.465 53.050 0.066 0.000 0.704 186 N CB -1.457 37.047 38.487 0.028 0.000 0.968 186 N HN 0.023 nan 8.380 nan 0.000 0.547 187 V N 0.950 120.956 119.914 0.152 0.000 2.417 187 V HA 0.399 4.519 4.120 0.000 0.000 0.291 187 V C -1.868 174.331 176.094 0.175 0.000 1.024 187 V CA -1.410 60.971 62.300 0.135 0.000 0.861 187 V CB 2.037 33.930 31.823 0.117 0.000 0.985 187 V HN -0.057 nan 8.190 nan 0.000 0.436 188 P HA 0.326 nan 4.420 nan 0.000 0.271 188 P C -0.962 176.435 177.300 0.162 0.000 1.216 188 P CA 0.072 63.236 63.100 0.107 0.000 0.776 188 P CB 0.334 32.049 31.700 0.026 0.000 0.881 189 F N 1.464 121.436 119.950 0.037 0.000 2.629 189 F HA 0.856 5.383 4.527 0.000 0.000 0.316 189 F C -1.623 174.191 175.800 0.024 0.000 1.081 189 F CA -1.381 56.633 58.000 0.025 0.000 0.954 189 F CB 1.256 40.269 39.000 0.021 0.000 1.337 189 F HN 0.229 nan 8.300 nan 0.000 0.474 190 V N 1.915 121.824 119.914 -0.008 0.000 3.012 190 V HA 0.696 4.816 4.120 0.000 0.000 0.307 190 V C -1.788 174.410 176.094 0.173 0.000 1.166 190 V CA -0.731 61.516 62.300 -0.088 0.000 0.974 190 V CB 2.434 34.191 31.823 -0.111 0.000 1.040 190 V HN 0.881 nan 8.190 nan 0.000 0.428 191 V N 5.784 125.798 119.914 0.166 0.000 2.435 191 V HA 0.580 4.700 4.120 0.000 0.000 0.290 191 V C -0.436 175.707 176.094 0.082 0.000 1.030 191 V CA -0.436 61.956 62.300 0.154 0.000 0.881 191 V CB 1.734 33.660 31.823 0.172 0.000 0.983 191 V HN 0.632 nan 8.190 nan 0.000 0.445 192 V N 6.439 126.394 119.914 0.068 0.000 2.380 192 V HA 0.480 4.600 4.120 0.000 0.000 0.272 192 V C 0.116 176.241 176.094 0.050 0.000 1.011 192 V CA -0.528 61.800 62.300 0.047 0.000 0.826 192 V CB 0.993 32.836 31.823 0.034 0.000 1.040 192 V HN 0.843 nan 8.190 nan 0.000 0.441 193 R N 1.965 122.497 120.500 0.052 0.000 2.893 193 R HA 0.957 5.297 4.340 0.000 0.000 0.245 193 R C -0.360 175.968 176.300 0.047 0.000 1.192 193 R CA -0.481 55.653 56.100 0.057 0.000 1.077 193 R CB 2.079 32.420 30.300 0.068 0.000 1.253 193 R HN 0.676 nan 8.270 nan 0.000 0.505 194 A N 0.790 123.642 122.820 0.053 0.000 2.469 194 A HA 0.555 4.875 4.320 0.000 0.000 0.299 194 A C -1.067 176.550 177.584 0.055 0.000 1.098 194 A CA -0.731 51.331 52.037 0.042 0.000 0.737 194 A CB 1.135 20.154 19.000 0.031 0.000 1.312 194 A HN 0.404 nan 8.150 nan 0.000 0.414 195 I N 2.222 122.814 120.570 0.037 0.000 2.371 195 I HA 0.199 4.369 4.170 0.000 0.000 0.290 195 I C 1.273 177.426 176.117 0.059 0.000 1.028 195 I CA 0.388 61.715 61.300 0.045 0.000 1.345 195 I CB 0.971 38.979 38.000 0.013 0.000 1.407 195 I HN 0.792 nan 8.210 nan 0.000 0.501 196 S N 3.421 119.199 115.700 0.130 0.000 2.505 196 S HA 0.224 4.695 4.470 0.000 0.000 0.216 196 S C 0.018 174.763 174.600 0.240 0.000 1.018 196 S CA -0.260 58.053 58.200 0.188 0.000 0.911 196 S CB 0.079 63.431 63.200 0.254 0.000 0.818 196 S HN 0.776 nan 8.310 nan 0.000 0.497 197 D N -0.833 119.680 120.400 0.187 0.000 2.764 197 D HA 0.324 4.964 4.640 0.000 0.000 0.293 197 D C -0.322 176.032 176.300 0.089 0.000 1.287 197 D CA -0.471 53.637 54.000 0.179 0.000 0.768 197 D CB 1.218 42.194 40.800 0.292 0.000 1.288 197 D HN 0.251 nan 8.370 nan 0.000 0.426 198 V N -2.977 116.977 119.914 0.067 0.000 3.085 198 V HA 0.738 4.858 4.120 0.000 0.000 0.345 198 V C 1.179 177.276 176.094 0.004 0.000 1.397 198 V CA 0.309 62.625 62.300 0.026 0.000 1.165 198 V CB -0.336 31.498 31.823 0.018 0.000 1.153 198 V HN 1.647 nan 8.190 nan 0.000 0.495 199 A N 0.655 123.466 122.820 -0.014 0.000 2.899 199 A HA -0.215 4.105 4.320 0.000 0.000 0.257 199 A C 0.419 177.983 177.584 -0.034 0.000 1.335 199 A CA 1.538 53.522 52.037 -0.089 0.000 0.924 199 A CB -2.559 16.370 19.000 -0.117 0.000 1.105 199 A HN 1.123 nan 8.150 nan 0.000 0.765 200 D N -1.364 119.052 120.400 0.026 0.000 2.564 200 D HA 0.386 5.026 4.640 0.000 0.000 0.273 200 D C 1.436 177.791 176.300 0.092 0.000 1.192 200 D CA -0.015 54.011 54.000 0.043 0.000 1.080 200 D CB -0.409 40.418 40.800 0.045 0.000 1.160 200 D HN 0.540 nan 8.370 nan 0.000 0.607 201 Q N -1.304 118.551 119.800 0.091 0.000 2.368 201 Q HA -0.241 4.099 4.340 0.000 0.000 0.210 201 Q C 0.991 177.135 176.000 0.240 0.000 0.982 201 Q CA 1.467 57.349 55.803 0.132 0.000 0.884 201 Q CB -0.460 28.334 28.738 0.094 0.000 0.933 201 Q HN 0.522 nan 8.270 nan 0.000 0.460 202 Q N 0.668 120.585 119.800 0.194 0.000 2.220 202 Q HA 0.080 4.420 4.340 0.000 0.000 0.205 202 Q C 1.581 177.683 176.000 0.171 0.000 0.865 202 Q CA 0.426 56.323 55.803 0.156 0.000 0.960 202 Q CB 0.731 29.517 28.738 0.080 0.000 1.097 202 Q HN 0.559 nan 8.270 nan 0.000 0.493 203 S N 0.503 116.385 115.700 0.303 0.000 2.399 203 S HA -0.226 4.244 4.470 0.000 0.000 0.231 203 S C 1.883 176.784 174.600 0.501 0.000 1.022 203 S CA 1.325 59.726 58.200 0.335 0.000 0.983 203 S CB -0.482 62.854 63.200 0.226 0.000 0.803 203 S HN 0.589 nan 8.310 nan 0.000 0.480 204 H N 2.294 121.576 119.070 0.353 0.000 2.353 204 H HA 0.095 4.651 4.556 0.000 0.000 0.300 204 H C 2.065 177.510 175.328 0.195 0.000 1.090 204 H CA 1.370 57.537 56.048 0.198 0.000 1.327 204 H CB -1.010 28.782 29.762 0.052 0.000 1.383 204 H HN 0.430 nan 8.280 nan 0.000 0.508 205 L N 0.439 121.405 121.223 -0.429 0.000 2.072 205 L HA -0.108 4.232 4.340 0.000 0.000 0.205 205 L C 2.985 179.843 176.870 -0.019 0.000 1.079 205 L CA 1.156 55.847 54.840 -0.247 0.000 0.752 205 L CB -0.508 41.356 42.059 -0.325 0.000 0.906 205 L HN 0.285 nan 8.230 nan 0.000 0.436 206 S N 0.110 115.869 115.700 0.098 0.000 2.356 206 S HA -0.242 4.228 4.470 0.000 0.000 0.223 206 S C 2.021 176.800 174.600 0.298 0.000 1.032 206 S CA 1.306 59.662 58.200 0.260 0.000 1.005 206 S CB -0.376 62.999 63.200 0.291 0.000 0.867 206 S HN 0.390 nan 8.310 nan 0.000 0.449 207 F N 2.276 122.332 119.950 0.177 0.000 2.126 207 F HA -0.113 4.414 4.527 0.000 0.000 0.299 207 F C 1.999 177.827 175.800 0.047 0.000 1.096 207 F CA 2.025 60.124 58.000 0.165 0.000 1.255 207 F CB -0.412 38.725 39.000 0.228 0.000 0.997 207 F HN 0.219 nan 8.300 nan 0.000 0.479 208 D N 0.128 120.604 120.400 0.127 0.000 2.149 208 D HA -0.227 4.413 4.640 0.000 0.000 0.198 208 D C 2.096 178.283 176.300 -0.188 0.000 0.990 208 D CA 1.647 55.630 54.000 -0.028 0.000 0.839 208 D CB -0.302 40.485 40.800 -0.022 0.000 0.948 208 D HN 0.558 nan 8.370 nan 0.000 0.460 209 E N -1.140 118.898 120.200 -0.271 0.000 2.086 209 E HA -0.063 4.287 4.350 0.000 0.000 0.190 209 E C 0.931 177.102 176.600 -0.715 0.000 0.975 209 E CA 0.562 56.613 56.400 -0.582 0.000 0.813 209 E CB 0.109 29.283 29.700 -0.877 0.000 0.768 209 E HN 0.153 nan 8.360 nan 0.000 0.457 210 F N -0.089 119.797 119.950 -0.108 0.000 2.682 210 F HA 0.179 4.706 4.527 0.000 0.000 0.308 210 F C 1.266 176.957 175.800 -0.181 0.000 1.093 210 F CA -0.382 57.555 58.000 -0.105 0.000 1.244 210 F CB 0.286 39.262 39.000 -0.041 0.000 1.052 210 F HN 0.076 nan 8.300 nan 0.000 0.573 211 L N 1.502 122.564 121.223 -0.268 0.000 2.042 211 L HA -0.122 4.218 4.340 0.000 0.000 0.210 211 L C 2.342 179.105 176.870 -0.179 0.000 1.076 211 L CA 2.256 56.840 54.840 -0.427 0.000 0.749 211 L CB -0.986 40.578 42.059 -0.825 0.000 0.893 211 L HN 0.082 nan 8.230 nan 0.000 0.432 212 A N -1.070 121.668 122.820 -0.138 0.000 1.933 212 A HA -0.124 4.196 4.320 0.000 0.000 0.218 212 A C 2.260 179.835 177.584 -0.016 0.000 1.175 212 A CA 1.918 53.914 52.037 -0.069 0.000 0.628 212 A CB -1.107 17.853 19.000 -0.067 0.000 0.814 212 A HN 0.342 nan 8.150 nan 0.000 0.444 213 V N -0.160 119.772 119.914 0.030 0.000 2.343 213 V HA -0.251 3.869 4.120 0.000 0.000 0.247 213 V C 3.050 179.167 176.094 0.038 0.000 1.051 213 V CA 1.952 64.289 62.300 0.061 0.000 1.036 213 V CB -1.236 30.678 31.823 0.153 0.000 0.654 213 V HN 0.614 nan 8.190 nan 0.000 0.451 214 A N -0.009 122.833 122.820 0.038 0.000 1.902 214 A HA -0.100 4.220 4.320 0.000 0.000 0.217 214 A C 2.437 180.036 177.584 0.025 0.000 1.181 214 A CA 2.030 54.086 52.037 0.033 0.000 0.623 214 A CB -0.796 18.234 19.000 0.050 0.000 0.818 214 A HN 0.568 nan 8.150 nan 0.000 0.443 215 A N -0.033 122.793 122.820 0.010 0.000 1.908 215 A HA -0.202 4.118 4.320 0.000 0.000 0.218 215 A C 2.144 179.734 177.584 0.010 0.000 1.181 215 A CA 2.124 54.168 52.037 0.011 0.000 0.627 215 A CB -0.467 18.530 19.000 -0.005 0.000 0.818 215 A HN 0.596 nan 8.150 nan 0.000 0.445 216 K N -1.046 119.358 120.400 0.006 0.000 2.025 216 K HA -0.181 4.139 4.320 0.000 0.000 0.207 216 K C 2.178 178.784 176.600 0.010 0.000 1.049 216 K CA 1.464 57.754 56.287 0.005 0.000 0.933 216 K CB -0.174 32.329 32.500 0.005 0.000 0.714 216 K HN 0.389 nan 8.250 nan 0.000 0.438 217 Q N 0.388 120.196 119.800 0.013 0.000 2.079 217 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 217 Q C 2.278 178.288 176.000 0.016 0.000 0.974 217 Q CA 1.577 57.387 55.803 0.012 0.000 0.840 217 Q CB -0.543 28.201 28.738 0.011 0.000 0.898 217 Q HN 0.327 nan 8.270 nan 0.000 0.430 218 S N 0.303 116.016 115.700 0.022 0.000 2.368 218 S HA -0.119 4.351 4.470 0.000 0.000 0.225 218 S C 2.136 176.750 174.600 0.024 0.000 1.030 218 S CA 1.483 59.700 58.200 0.027 0.000 0.999 218 S CB -0.005 63.218 63.200 0.038 0.000 0.844 218 S HN 0.313 nan 8.310 nan 0.000 0.459 219 S N 1.485 117.197 115.700 0.020 0.000 2.368 219 S HA -0.053 4.417 4.470 0.000 0.000 0.225 219 S C 1.722 176.329 174.600 0.012 0.000 1.030 219 S CA 1.281 59.490 58.200 0.015 0.000 0.999 219 S CB -0.621 62.584 63.200 0.009 0.000 0.844 219 S HN 0.531 nan 8.310 nan 0.000 0.459 220 L N 1.461 122.690 121.223 0.010 0.000 2.012 220 L HA -0.049 4.291 4.340 0.000 0.000 0.210 220 L C 2.146 179.021 176.870 0.009 0.000 1.073 220 L CA 1.827 56.672 54.840 0.008 0.000 0.748 220 L CB -0.579 41.483 42.059 0.006 0.000 0.891 220 L HN 0.213 nan 8.230 nan 0.000 0.431 221 M N -1.268 118.339 119.600 0.012 0.000 2.117 221 M HA -0.148 4.332 4.480 0.000 0.000 0.262 221 M C 2.284 178.592 176.300 0.013 0.000 1.065 221 M CA 1.505 56.812 55.300 0.012 0.000 1.114 221 M CB -0.859 31.749 32.600 0.014 0.000 1.361 221 M HN 0.212 nan 8.290 nan 0.000 0.408 222 V N -0.153 119.771 119.914 0.017 0.000 2.358 222 V HA -0.251 3.869 4.120 0.000 0.000 0.246 222 V C 2.282 178.386 176.094 0.016 0.000 1.047 222 V CA 1.754 64.066 62.300 0.019 0.000 1.035 222 V CB -0.691 31.147 31.823 0.026 0.000 0.658 222 V HN 0.493 nan 8.190 nan 0.000 0.452 223 E N -0.165 120.043 120.200 0.014 0.000 2.058 223 E HA -0.252 4.098 4.350 0.000 0.000 0.194 223 E C 2.468 179.076 176.600 0.013 0.000 0.997 223 E CA 1.598 58.006 56.400 0.013 0.000 0.801 223 E CB -0.205 29.501 29.700 0.010 0.000 0.746 223 E HN 0.517 nan 8.360 nan 0.000 0.450 224 S N 0.022 115.728 115.700 0.010 0.000 2.368 224 S HA -0.162 4.309 4.470 0.000 0.000 0.225 224 S C 1.936 176.542 174.600 0.009 0.000 1.030 224 S CA 0.990 59.196 58.200 0.009 0.000 0.999 224 S CB -0.254 62.950 63.200 0.007 0.000 0.844 224 S HN 0.277 nan 8.310 nan 0.000 0.459 225 L N 1.657 122.885 121.223 0.007 0.000 2.046 225 L HA 0.037 4.377 4.340 0.000 0.000 0.208 225 L C 2.300 179.170 176.870 -0.000 0.000 1.077 225 L CA 1.596 56.438 54.840 0.003 0.000 0.747 225 L CB -0.912 41.149 42.059 0.004 0.000 0.896 225 L HN 0.218 nan 8.230 nan 0.000 0.432 226 V N -0.556 119.361 119.914 0.005 0.000 2.343 226 V HA -0.308 3.812 4.120 0.000 0.000 0.247 226 V C 2.605 178.701 176.094 0.003 0.000 1.051 226 V CA 1.839 64.139 62.300 0.001 0.000 1.036 226 V CB -0.590 31.238 31.823 0.009 0.000 0.654 226 V HN 0.546 nan 8.190 nan 0.000 0.451 227 Q N 0.627 120.440 119.800 0.023 0.000 2.084 227 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 227 Q C 2.222 178.252 176.000 0.049 0.000 0.978 227 Q CA 2.103 57.939 55.803 0.055 0.000 0.844 227 Q CB -0.406 28.361 28.738 0.048 0.000 0.898 227 Q HN 0.602 nan 8.270 nan 0.000 0.426 228 K N -0.529 119.883 120.400 0.020 0.000 2.057 228 K HA -0.122 4.199 4.320 0.000 0.000 0.207 228 K C 1.957 178.546 176.600 -0.019 0.000 1.049 228 K CA 1.288 57.581 56.287 0.009 0.000 0.931 228 K CB -0.166 32.335 32.500 0.002 0.000 0.714 228 K HN 0.280 nan 8.250 nan 0.000 0.440 229 L N 0.222 121.423 121.223 -0.037 0.000 2.056 229 L HA -0.142 4.198 4.340 0.000 0.000 0.207 229 L C 2.602 179.391 176.870 -0.135 0.000 1.078 229 L CA 1.225 56.024 54.840 -0.068 0.000 0.749 229 L CB -0.498 41.528 42.059 -0.056 0.000 0.901 229 L HN 0.279 nan 8.230 nan 0.000 0.433 230 A N -1.107 121.606 122.820 -0.179 0.000 1.898 230 A HA -0.174 4.146 4.320 0.000 0.000 0.216 230 A C 1.972 179.138 177.584 -0.698 0.000 1.181 230 A CA 1.445 53.223 52.037 -0.432 0.000 0.620 230 A CB -0.412 18.351 19.000 -0.395 0.000 0.819 230 A HN 0.499 nan 8.150 nan 0.000 0.442 231 H N -2.430 116.567 119.070 -0.122 0.000 3.091 231 H HA 0.370 4.926 4.556 0.000 0.000 0.249 231 H C 1.121 176.410 175.328 -0.065 0.000 0.985 231 H CA 0.663 56.642 56.048 -0.114 0.000 1.177 231 H CB 0.771 30.468 29.762 -0.109 0.000 1.456 231 H HN 0.684 nan 8.280 nan 0.000 0.467 232 G N 0.000 108.828 108.800 0.046 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 232 G CA 0.000 45.113 45.100 0.022 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925