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 3cvz_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTGTQGYTVV KNDWKKAVKQ LQDGLKDNSI GKITVSFNDG VVGEVAPKSA DATA SEQUENCE NKKADRDAAA EKLYNLVNTQ LDKLGDGDYV DFSVDYNLEN KIITNQADAE DATA SEQUENCE AIVTKLNSLN EKTLIDIATK DTFGMVSKTQ DSEGKNVAAT KALKVKDVAT DATA SEQUENCE FGLKSGGSED TGYVVEMKAG AVEDKYGKVG DSTAGIAINL PSTGLEYAGK DATA SEQUENCE GTTIDFNKTL KVDVTGGSTP SAVAVSGFVT KDDTDLAKSG TINVRVIN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.705 174.700 0.009 0.000 1.109 2 T CA 0.000 62.104 62.100 0.007 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 T N 2.297 116.855 114.554 0.006 0.000 2.831 3 T HA 0.418 4.767 4.350 -0.001 0.000 0.291 3 T C 1.185 175.889 174.700 0.006 0.000 0.981 3 T CA 2.033 64.137 62.100 0.006 0.000 1.174 3 T CB -0.466 68.403 68.868 0.002 0.000 0.929 3 T HN 1.561 nan 8.240 nan 0.000 0.532 4 G N 3.741 112.547 108.800 0.011 0.000 2.368 4 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.290 4 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.290 4 G C 0.077 174.989 174.900 0.020 0.000 1.098 4 G CA 0.154 45.262 45.100 0.014 0.000 1.073 4 G HN 1.306 nan 8.290 nan 0.000 0.511 5 T N -1.331 113.239 114.554 0.026 0.000 2.815 5 T HA 0.648 4.998 4.350 -0.001 0.000 0.289 5 T C -0.049 174.676 174.700 0.042 0.000 1.000 5 T CA -0.420 61.700 62.100 0.032 0.000 0.958 5 T CB 1.379 70.263 68.868 0.026 0.000 0.944 5 T HN 0.641 nan 8.240 nan 0.000 0.442 6 Q N 3.306 123.134 119.800 0.047 0.000 2.314 6 Q HA 0.579 4.918 4.340 -0.001 0.000 0.259 6 Q C 0.069 176.102 176.000 0.055 0.000 0.951 6 Q CA -1.169 54.659 55.803 0.042 0.000 0.909 6 Q CB 1.756 30.498 28.738 0.007 0.000 1.236 6 Q HN 0.830 nan 8.270 nan 0.000 0.444 7 G N 2.404 111.268 108.800 0.108 0.000 2.343 7 G HA2 0.488 4.447 3.960 -0.001 0.000 0.319 7 G HA3 0.488 4.447 3.960 -0.001 0.000 0.319 7 G C -1.459 173.645 174.900 0.340 0.000 1.126 7 G CA -0.165 45.024 45.100 0.148 0.000 0.889 7 G HN 0.422 nan 8.290 nan 0.000 0.457 8 Y N 0.425 120.736 120.300 0.017 0.000 2.499 8 Y HA 0.678 5.227 4.550 -0.001 0.000 0.347 8 Y C 0.313 176.228 175.900 0.025 0.000 0.987 8 Y CA -1.360 56.749 58.100 0.015 0.000 1.044 8 Y CB 2.798 41.263 38.460 0.009 0.000 1.245 8 Y HN 0.668 nan 8.280 nan 0.000 0.461 9 T N 0.834 115.431 114.554 0.071 0.000 3.143 9 T HA 0.613 4.963 4.350 -0.001 0.000 0.312 9 T C -0.990 173.721 174.700 0.017 0.000 0.986 9 T CA -0.777 61.354 62.100 0.053 0.000 1.024 9 T CB 0.363 69.242 68.868 0.019 0.000 1.030 9 T HN 0.610 nan 8.240 nan 0.000 0.448 10 V N 0.826 120.779 119.914 0.065 0.000 2.960 10 V HA 0.917 5.037 4.120 -0.001 0.000 0.315 10 V C -0.139 176.008 176.094 0.089 0.000 1.087 10 V CA -0.976 61.357 62.300 0.054 0.000 0.982 10 V CB 1.811 33.673 31.823 0.065 0.000 1.039 10 V HN 0.787 nan 8.190 nan 0.000 0.437 11 V N 2.958 122.916 119.914 0.073 0.000 2.881 11 V HA 0.217 4.337 4.120 -0.001 0.000 0.303 11 V C 1.727 177.905 176.094 0.141 0.000 1.070 11 V CA 0.600 62.951 62.300 0.086 0.000 1.074 11 V CB 1.292 33.147 31.823 0.053 0.000 1.012 11 V HN 1.134 nan 8.190 nan 0.000 0.482 12 K N 3.321 123.812 120.400 0.151 0.000 2.044 12 K HA -0.245 4.074 4.320 -0.001 0.000 0.210 12 K C 1.646 178.408 176.600 0.270 0.000 1.049 12 K CA 2.532 58.962 56.287 0.237 0.000 0.927 12 K CB -0.217 32.385 32.500 0.169 0.000 0.713 12 K HN 0.741 nan 8.250 nan 0.000 0.443 13 N N 0.568 119.347 118.700 0.131 0.000 2.519 13 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 13 N C 0.214 175.713 175.510 -0.018 0.000 1.062 13 N CA 1.145 54.225 53.050 0.050 0.000 0.910 13 N CB 0.179 38.680 38.487 0.024 0.000 0.958 13 N HN 0.206 nan 8.380 nan 0.000 0.445 14 D N -0.870 119.549 120.400 0.032 0.000 2.559 14 D HA 0.026 4.666 4.640 -0.001 0.000 0.234 14 D C 0.996 177.322 176.300 0.044 0.000 1.226 14 D CA -0.256 53.740 54.000 -0.007 0.000 0.830 14 D CB -0.160 40.646 40.800 0.009 0.000 1.028 14 D HN 0.495 nan 8.370 nan 0.000 0.492 15 W N 1.105 122.420 121.300 0.025 0.000 2.453 15 W HA -0.031 4.629 4.660 -0.000 0.000 0.289 15 W C 1.151 177.686 176.519 0.026 0.000 1.215 15 W CA 0.203 57.567 57.345 0.032 0.000 1.297 15 W CB -0.369 29.123 29.460 0.055 0.000 1.113 15 W HN -0.205 nan 8.180 nan 0.000 0.551 16 K N 1.593 121.591 120.400 -0.670 0.000 2.127 16 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 16 K C 1.818 178.341 176.600 -0.128 0.000 1.047 16 K CA 1.955 57.887 56.287 -0.592 0.000 0.927 16 K CB -0.477 31.644 32.500 -0.631 0.000 0.716 16 K HN 0.357 nan 8.250 nan 0.000 0.450 17 K N -0.104 120.244 120.400 -0.087 0.000 2.137 17 K HA 0.075 4.395 4.320 -0.001 0.000 0.202 17 K C 2.260 178.866 176.600 0.010 0.000 1.052 17 K CA 0.693 56.962 56.287 -0.031 0.000 0.961 17 K CB -0.019 32.458 32.500 -0.039 0.000 0.741 17 K HN 0.080 nan 8.250 nan 0.000 0.452 18 A N 1.198 124.040 122.820 0.036 0.000 1.858 18 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 18 A C 2.343 179.905 177.584 -0.038 0.000 1.190 18 A CA 1.480 53.524 52.037 0.013 0.000 0.617 18 A CB -0.821 18.202 19.000 0.038 0.000 0.827 18 A HN 0.052 nan 8.150 nan 0.000 0.443 19 V N 0.483 120.423 119.914 0.044 0.000 2.332 19 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 19 V C 2.613 178.751 176.094 0.073 0.000 1.055 19 V CA 2.539 64.868 62.300 0.049 0.000 1.038 19 V CB -0.657 31.343 31.823 0.296 0.000 0.651 19 V HN 0.675 nan 8.190 nan 0.000 0.450 20 K N 1.285 121.742 120.400 0.094 0.000 2.059 20 K HA -0.278 4.041 4.320 -0.001 0.000 0.212 20 K C 2.177 178.791 176.600 0.024 0.000 1.050 20 K CA 2.532 58.856 56.287 0.061 0.000 0.927 20 K CB -0.527 31.991 32.500 0.031 0.000 0.714 20 K HN 0.746 nan 8.250 nan 0.000 0.447 21 Q N -0.537 119.262 119.800 -0.001 0.000 2.398 21 Q HA 0.026 4.366 4.340 -0.001 0.000 0.204 21 Q C 1.895 177.872 176.000 -0.038 0.000 0.932 21 Q CA 0.571 56.364 55.803 -0.017 0.000 0.916 21 Q CB -0.083 28.646 28.738 -0.016 0.000 1.024 21 Q HN 0.328 nan 8.270 nan 0.000 0.504 22 L N 0.497 121.682 121.223 -0.062 0.000 2.156 22 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 22 L C 2.493 179.356 176.870 -0.011 0.000 1.095 22 L CA 1.045 55.841 54.840 -0.072 0.000 0.770 22 L CB -0.230 41.730 42.059 -0.166 0.000 0.914 22 L HN 0.323 nan 8.230 nan 0.000 0.439 23 Q N 0.022 119.832 119.800 0.016 0.000 1.993 23 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 23 Q C 1.825 177.840 176.000 0.025 0.000 0.984 23 Q CA 1.734 57.562 55.803 0.042 0.000 0.837 23 Q CB -0.071 28.706 28.738 0.065 0.000 0.902 23 Q HN 0.451 nan 8.270 nan 0.000 0.423 24 D N -0.090 120.319 120.400 0.014 0.000 2.149 24 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 24 D C 1.831 178.134 176.300 0.005 0.000 0.990 24 D CA 1.422 55.428 54.000 0.009 0.000 0.839 24 D CB -0.612 40.189 40.800 0.003 0.000 0.948 24 D HN 0.414 nan 8.370 nan 0.000 0.460 25 G N 0.733 109.531 108.800 -0.004 0.000 2.442 25 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.219 25 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.219 25 G C 1.799 176.708 174.900 0.015 0.000 1.141 25 G CA 0.389 45.486 45.100 -0.004 0.000 0.763 25 G HN 0.257 nan 8.290 nan 0.000 0.554 26 L N 0.044 121.280 121.223 0.022 0.000 2.027 26 L HA -0.008 4.331 4.340 -0.001 0.000 0.206 26 L C 2.924 179.808 176.870 0.024 0.000 1.074 26 L CA 1.358 56.215 54.840 0.030 0.000 0.745 26 L CB -0.281 41.802 42.059 0.040 0.000 0.898 26 L HN 0.156 nan 8.230 nan 0.000 0.433 27 K N 0.131 120.544 120.400 0.022 0.000 2.209 27 K HA -0.173 4.146 4.320 -0.001 0.000 0.204 27 K C 1.097 177.706 176.600 0.016 0.000 1.048 27 K CA 1.524 57.823 56.287 0.020 0.000 0.940 27 K CB -0.301 32.212 32.500 0.020 0.000 0.729 27 K HN 0.453 nan 8.250 nan 0.000 0.451 28 D N -0.989 119.419 120.400 0.014 0.000 2.363 28 D HA -0.009 4.630 4.640 -0.001 0.000 0.214 28 D C 0.101 176.404 176.300 0.006 0.000 1.093 28 D CA -0.207 53.799 54.000 0.010 0.000 0.837 28 D CB 0.111 40.916 40.800 0.008 0.000 0.948 28 D HN 0.046 nan 8.370 nan 0.000 0.507 29 N N -0.850 117.856 118.700 0.011 0.000 2.967 29 N HA -0.226 4.513 4.740 -0.001 0.000 0.241 29 N C 0.644 176.165 175.510 0.019 0.000 0.983 29 N CA 1.137 54.193 53.050 0.010 0.000 0.918 29 N CB -1.672 36.813 38.487 -0.003 0.000 1.109 29 N HN 0.235 nan 8.380 nan 0.000 0.567 30 S N -1.124 114.594 115.700 0.029 0.000 2.414 30 S HA 0.168 4.638 4.470 -0.001 0.000 0.227 30 S C 0.925 175.585 174.600 0.099 0.000 1.022 30 S CA 0.417 58.653 58.200 0.060 0.000 0.958 30 S CB 0.264 63.494 63.200 0.050 0.000 0.797 30 S HN 0.402 nan 8.310 nan 0.000 0.493 31 I N 2.049 122.664 120.570 0.074 0.000 2.331 31 I HA 0.398 4.568 4.170 -0.001 0.000 0.292 31 I C 1.446 177.599 176.117 0.061 0.000 0.998 31 I CA -0.493 60.860 61.300 0.090 0.000 1.267 31 I CB 1.494 39.535 38.000 0.068 0.000 1.386 31 I HN 0.241 nan 8.210 nan 0.000 0.476 32 G N 5.619 114.454 108.800 0.058 0.000 2.510 32 G HA2 0.033 3.993 3.960 -0.001 0.000 0.212 32 G HA3 0.033 3.993 3.960 -0.001 0.000 0.212 32 G C 0.457 175.377 174.900 0.034 0.000 1.151 32 G CA 0.255 45.374 45.100 0.032 0.000 0.817 32 G HN 0.552 nan 8.290 nan 0.000 0.534 33 K N -0.143 120.286 120.400 0.047 0.000 2.569 33 K HA 0.439 4.759 4.320 -0.001 0.000 0.259 33 K C -2.030 174.611 176.600 0.068 0.000 0.932 33 K CA -0.695 55.620 56.287 0.046 0.000 0.833 33 K CB 1.570 34.087 32.500 0.028 0.000 1.340 33 K HN 0.009 nan 8.250 nan 0.000 0.429 34 I N 3.107 123.724 120.570 0.078 0.000 2.410 34 I HA 0.214 4.384 4.170 -0.001 0.000 0.286 34 I C -0.345 175.818 176.117 0.076 0.000 1.009 34 I CA -0.877 60.490 61.300 0.112 0.000 1.111 34 I CB 2.112 40.216 38.000 0.174 0.000 1.262 34 I HN 0.495 nan 8.210 nan 0.000 0.443 35 T N 5.689 120.276 114.554 0.054 0.000 2.771 35 T HA 0.393 4.742 4.350 -0.001 0.000 0.291 35 T C -0.002 174.675 174.700 -0.038 0.000 0.954 35 T CA -0.355 61.744 62.100 -0.003 0.000 1.045 35 T CB 1.591 70.452 68.868 -0.013 0.000 0.917 35 T HN 0.184 nan 8.240 nan 0.000 0.484 36 V N 3.245 123.085 119.914 -0.123 0.000 2.483 36 V HA 0.583 4.702 4.120 -0.001 0.000 0.295 36 V C 0.046 175.937 176.094 -0.338 0.000 1.035 36 V CA -0.499 61.639 62.300 -0.271 0.000 0.896 36 V CB 2.039 33.680 31.823 -0.303 0.000 0.986 36 V HN 0.926 nan 8.190 nan 0.000 0.447 37 S N 4.142 119.666 115.700 -0.293 0.000 2.538 37 S HA 0.705 5.175 4.470 -0.001 0.000 0.288 37 S C -1.151 173.458 174.600 0.015 0.000 1.108 37 S CA -0.386 57.690 58.200 -0.208 0.000 0.971 37 S CB 1.124 64.290 63.200 -0.057 0.000 1.041 37 S HN 0.422 nan 8.310 nan 0.000 0.483 38 F N 3.313 123.198 119.950 -0.108 0.000 2.334 38 F HA 0.418 4.945 4.527 -0.001 0.000 0.367 38 F C 0.930 176.641 175.800 -0.148 0.000 1.115 38 F CA -1.705 56.215 58.000 -0.132 0.000 1.116 38 F CB -0.368 38.546 39.000 -0.144 0.000 1.230 38 F HN 0.504 nan 8.300 nan 0.000 0.484 39 N N 2.000 120.661 118.700 -0.065 0.000 2.714 39 N HA -0.231 4.509 4.740 -0.001 0.000 0.252 39 N C -0.954 174.478 175.510 -0.131 0.000 1.014 39 N CA 1.082 53.870 53.050 -0.436 0.000 0.735 39 N CB -1.147 37.025 38.487 -0.526 0.000 0.924 39 N HN 0.587 nan 8.380 nan 0.000 0.540 40 D N -1.709 118.726 120.400 0.058 0.000 2.502 40 D HA 0.421 5.061 4.640 -0.001 0.000 0.301 40 D C 0.538 176.870 176.300 0.054 0.000 1.202 40 D CA -0.548 53.543 54.000 0.151 0.000 0.878 40 D CB 0.227 41.225 40.800 0.331 0.000 1.062 40 D HN 0.238 nan 8.370 nan 0.000 0.499 41 G N 0.154 108.959 108.800 0.009 0.000 2.335 41 G HA2 0.410 4.370 3.960 -0.001 0.000 0.314 41 G HA3 0.410 4.370 3.960 -0.001 0.000 0.314 41 G C -0.125 174.711 174.900 -0.107 0.000 1.129 41 G CA -0.789 44.290 45.100 -0.034 0.000 0.912 41 G HN 0.342 nan 8.290 nan 0.000 0.443 42 V N 3.664 123.509 119.914 -0.114 0.000 2.584 42 V HA -0.035 4.085 4.120 -0.001 0.000 0.303 42 V C 1.484 177.426 176.094 -0.254 0.000 1.035 42 V CA 0.911 63.104 62.300 -0.178 0.000 1.172 42 V CB 1.282 33.034 31.823 -0.118 0.000 0.896 42 V HN 0.634 nan 8.190 nan 0.000 0.486 43 V N 6.483 126.140 119.914 -0.428 0.000 2.575 43 V HA 0.591 4.711 4.120 -0.001 0.000 0.242 43 V C 0.815 176.739 176.094 -0.284 0.000 1.045 43 V CA 1.725 63.747 62.300 -0.463 0.000 1.065 43 V CB 0.316 31.584 31.823 -0.926 0.000 0.717 43 V HN 1.184 nan 8.190 nan 0.000 0.467 44 G N -0.763 107.886 108.800 -0.252 0.000 2.356 44 G HA2 0.482 4.441 3.960 -0.001 0.000 0.294 44 G HA3 0.482 4.441 3.960 -0.001 0.000 0.294 44 G C -1.933 172.906 174.900 -0.101 0.000 1.423 44 G CA -0.718 44.295 45.100 -0.145 0.000 0.806 44 G HN 0.301 nan 8.290 nan 0.000 0.527 45 E N -0.798 119.370 120.200 -0.054 0.000 2.222 45 E HA 0.588 4.937 4.350 -0.001 0.000 0.267 45 E C -0.804 175.798 176.600 0.002 0.000 0.884 45 E CA -0.786 55.601 56.400 -0.022 0.000 0.764 45 E CB 2.996 32.685 29.700 -0.018 0.000 1.169 45 E HN 0.317 nan 8.360 nan 0.000 0.413 46 V N 1.742 121.673 119.914 0.027 0.000 2.513 46 V HA 0.893 5.013 4.120 -0.001 0.000 0.299 46 V C -0.376 175.743 176.094 0.041 0.000 1.035 46 V CA -0.487 61.838 62.300 0.042 0.000 0.889 46 V CB 1.362 33.227 31.823 0.071 0.000 0.988 46 V HN 0.832 nan 8.190 nan 0.000 0.440 47 A N 5.585 128.425 122.820 0.034 0.000 2.590 47 A HA 0.808 5.127 4.320 -0.001 0.000 0.296 47 A C -3.265 174.334 177.584 0.024 0.000 1.050 47 A CA -1.142 50.913 52.037 0.029 0.000 0.697 47 A CB 1.484 20.496 19.000 0.021 0.000 1.277 47 A HN 0.608 nan 8.150 nan 0.000 0.411 48 P HA 0.250 nan 4.420 nan 0.000 0.268 48 P C 0.377 177.684 177.300 0.012 0.000 1.204 48 P CA -0.062 63.048 63.100 0.017 0.000 0.768 48 P CB 0.648 32.356 31.700 0.014 0.000 0.842 49 K N 0.471 120.877 120.400 0.010 0.000 2.097 49 K HA 0.031 4.351 4.320 -0.001 0.000 0.205 49 K C 0.154 176.756 176.600 0.003 0.000 1.050 49 K CA 1.075 57.366 56.287 0.006 0.000 0.938 49 K CB -0.006 32.498 32.500 0.006 0.000 0.718 49 K HN 0.453 nan 8.250 nan 0.000 0.442 50 S N -0.389 115.312 115.700 0.002 0.000 2.594 50 S HA 0.436 4.905 4.470 -0.001 0.000 0.296 50 S C 0.022 174.621 174.600 -0.002 0.000 1.124 50 S CA -0.817 57.382 58.200 -0.002 0.000 1.011 50 S CB 1.968 65.166 63.200 -0.004 0.000 1.016 50 S HN 0.202 nan 8.310 nan 0.000 0.485 51 A N 2.256 125.074 122.820 -0.004 0.000 2.169 51 A HA 0.002 4.322 4.320 -0.001 0.000 0.212 51 A C 1.339 178.917 177.584 -0.010 0.000 1.153 51 A CA 0.672 52.706 52.037 -0.004 0.000 0.756 51 A CB -0.560 18.438 19.000 -0.003 0.000 0.813 51 A HN 0.809 nan 8.150 nan 0.000 0.471 52 N N -0.167 118.525 118.700 -0.014 0.000 2.362 52 N HA 0.066 4.806 4.740 -0.001 0.000 0.204 52 N C -0.437 175.059 175.510 -0.023 0.000 1.166 52 N CA 0.166 53.202 53.050 -0.023 0.000 0.831 52 N CB 0.212 38.684 38.487 -0.025 0.000 1.008 52 N HN 0.037 nan 8.380 nan 0.000 0.472 53 K N 0.437 120.828 120.400 -0.014 0.000 2.507 53 K HA 0.179 4.498 4.320 -0.001 0.000 0.252 53 K C 0.316 176.913 176.600 -0.005 0.000 0.943 53 K CA -0.490 55.791 56.287 -0.011 0.000 0.808 53 K CB 2.647 35.143 32.500 -0.006 0.000 1.142 53 K HN -0.069 nan 8.250 nan 0.000 0.426 54 K N 2.075 122.472 120.400 -0.005 0.000 2.044 54 K HA -0.198 4.122 4.320 -0.001 0.000 0.210 54 K C 1.623 178.229 176.600 0.009 0.000 1.049 54 K CA 1.893 58.182 56.287 0.004 0.000 0.927 54 K CB 0.087 32.593 32.500 0.009 0.000 0.713 54 K HN 0.663 nan 8.250 nan 0.000 0.443 55 A N 1.657 124.481 122.820 0.008 0.000 1.873 55 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 55 A C 1.676 179.267 177.584 0.013 0.000 1.193 55 A CA 2.341 54.384 52.037 0.010 0.000 0.629 55 A CB -0.807 18.198 19.000 0.008 0.000 0.826 55 A HN 0.435 nan 8.150 nan 0.000 0.447 56 D N -0.866 119.541 120.400 0.010 0.000 2.123 56 D HA -0.128 4.512 4.640 -0.001 0.000 0.196 56 D C 2.243 178.554 176.300 0.018 0.000 0.992 56 D CA 1.384 55.392 54.000 0.013 0.000 0.833 56 D CB -0.219 40.586 40.800 0.009 0.000 0.954 56 D HN 0.449 nan 8.370 nan 0.000 0.455 57 R N 0.388 120.897 120.500 0.016 0.000 2.081 57 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 57 R C 1.550 177.865 176.300 0.026 0.000 1.131 57 R CA 1.262 57.374 56.100 0.020 0.000 0.960 57 R CB -0.189 30.120 30.300 0.016 0.000 0.856 57 R HN 0.227 nan 8.270 nan 0.000 0.436 58 D N 0.694 121.107 120.400 0.022 0.000 2.097 58 D HA -0.111 4.528 4.640 -0.001 0.000 0.195 58 D C 1.865 178.183 176.300 0.030 0.000 0.989 58 D CA 1.518 55.532 54.000 0.024 0.000 0.827 58 D CB -0.351 40.459 40.800 0.018 0.000 0.966 58 D HN 0.216 nan 8.370 nan 0.000 0.456 59 A N 1.125 123.962 122.820 0.028 0.000 1.908 59 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 59 A C 2.318 179.928 177.584 0.044 0.000 1.181 59 A CA 2.483 54.540 52.037 0.033 0.000 0.627 59 A CB -0.785 18.231 19.000 0.026 0.000 0.818 59 A HN 0.249 nan 8.150 nan 0.000 0.445 60 A N -0.314 122.531 122.820 0.042 0.000 1.933 60 A HA 0.186 4.506 4.320 -0.001 0.000 0.218 60 A C 2.499 180.125 177.584 0.070 0.000 1.175 60 A CA 2.020 54.087 52.037 0.051 0.000 0.628 60 A CB -0.970 18.056 19.000 0.043 0.000 0.814 60 A HN 1.062 nan 8.150 nan 0.000 0.444 61 A N -0.409 122.451 122.820 0.066 0.000 1.902 61 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 61 A C 2.091 179.745 177.584 0.118 0.000 1.181 61 A CA 1.769 53.857 52.037 0.084 0.000 0.623 61 A CB -0.490 18.548 19.000 0.063 0.000 0.818 61 A HN 0.634 nan 8.150 nan 0.000 0.443 62 E N -0.178 120.079 120.200 0.095 0.000 2.152 62 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 62 E C 2.027 178.719 176.600 0.153 0.000 0.983 62 E CA 1.135 57.602 56.400 0.111 0.000 0.818 62 E CB -0.143 29.591 29.700 0.058 0.000 0.758 62 E HN 0.616 nan 8.360 nan 0.000 0.467 63 K N 0.480 120.949 120.400 0.115 0.000 2.063 63 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 63 K C 2.334 179.013 176.600 0.131 0.000 1.048 63 K CA 1.169 57.520 56.287 0.107 0.000 0.928 63 K CB -0.150 32.394 32.500 0.074 0.000 0.713 63 K HN 0.120 nan 8.250 nan 0.000 0.442 64 L N 0.547 121.859 121.223 0.149 0.000 2.046 64 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 64 L C 2.096 179.088 176.870 0.205 0.000 1.077 64 L CA 1.639 56.583 54.840 0.174 0.000 0.747 64 L CB -0.694 41.473 42.059 0.180 0.000 0.896 64 L HN 0.250 nan 8.230 nan 0.000 0.432 65 Y N 0.669 121.043 120.300 0.124 0.000 2.070 65 Y HA -0.313 4.237 4.550 -0.001 0.000 0.280 65 Y C 2.456 178.427 175.900 0.118 0.000 1.148 65 Y CA 2.291 60.478 58.100 0.145 0.000 1.125 65 Y CB -0.362 38.180 38.460 0.137 0.000 0.975 65 Y HN 0.352 nan 8.280 nan 0.000 0.492 66 N N 0.467 119.329 118.700 0.270 0.000 2.149 66 N HA -0.199 4.541 4.740 -0.001 0.000 0.188 66 N C 1.835 177.374 175.510 0.047 0.000 1.019 66 N CA 1.440 54.586 53.050 0.160 0.000 0.857 66 N CB -0.841 37.751 38.487 0.175 0.000 0.997 66 N HN 0.398 nan 8.380 nan 0.000 0.426 67 L N 1.019 122.279 121.223 0.062 0.000 2.042 67 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 67 L C 1.933 178.843 176.870 0.065 0.000 1.076 67 L CA 1.462 56.337 54.840 0.058 0.000 0.749 67 L CB -0.297 41.797 42.059 0.059 0.000 0.893 67 L HN 0.190 nan 8.230 nan 0.000 0.432 68 V N -4.396 115.507 119.914 -0.018 0.000 3.635 68 V HA 0.161 4.281 4.120 -0.001 0.000 0.266 68 V C 2.104 177.946 176.094 -0.420 0.000 1.316 68 V CA 0.671 62.905 62.300 -0.109 0.000 1.060 68 V CB -0.727 31.097 31.823 0.002 0.000 0.820 68 V HN 0.477 nan 8.190 nan 0.000 0.447 69 N N 2.973 121.384 118.700 -0.481 0.000 2.103 69 N HA -0.285 4.455 4.740 -0.001 0.000 0.200 69 N C 1.600 176.866 175.510 -0.408 0.000 1.016 69 N CA 3.361 56.044 53.050 -0.613 0.000 0.890 69 N CB -1.079 37.085 38.487 -0.540 0.000 1.075 69 N HN 0.561 nan 8.380 nan 0.000 0.506 70 T N -0.262 114.149 114.554 -0.237 0.000 2.770 70 T HA -0.150 4.200 4.350 -0.001 0.000 0.263 70 T C 1.797 176.351 174.700 -0.244 0.000 1.039 70 T CA 1.546 63.551 62.100 -0.158 0.000 1.142 70 T CB -0.533 68.282 68.868 -0.088 0.000 0.868 70 T HN 0.477 nan 8.240 nan 0.000 0.435 71 Q N 1.051 120.655 119.800 -0.327 0.000 2.135 71 Q HA -0.055 4.284 4.340 -0.001 0.000 0.204 71 Q C 1.963 177.670 176.000 -0.487 0.000 0.981 71 Q CA 1.617 57.139 55.803 -0.468 0.000 0.856 71 Q CB -0.698 27.567 28.738 -0.788 0.000 0.902 71 Q HN 0.526 nan 8.270 nan 0.000 0.425 72 L N 0.020 120.881 121.223 -0.603 0.000 2.179 72 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 72 L C 2.123 178.729 176.870 -0.439 0.000 1.096 72 L CA 0.838 55.250 54.840 -0.713 0.000 0.779 72 L CB -0.395 40.816 42.059 -1.414 0.000 0.922 72 L HN 0.251 nan 8.230 nan 0.000 0.443 73 D N 1.510 121.744 120.400 -0.276 0.000 2.265 73 D HA -0.149 4.491 4.640 -0.001 0.000 0.208 73 D C 0.892 177.230 176.300 0.063 0.000 0.977 73 D CA 1.023 55.093 54.000 0.117 0.000 0.871 73 D CB 0.306 41.186 40.800 0.133 0.000 0.925 73 D HN 0.464 nan 8.370 nan 0.000 0.485 74 K N -0.152 120.219 120.400 -0.049 0.000 3.209 74 K HA 0.181 4.501 4.320 -0.001 0.000 0.202 74 K C 0.045 176.590 176.600 -0.092 0.000 1.109 74 K CA -0.462 55.800 56.287 -0.041 0.000 0.968 74 K CB -0.323 32.153 32.500 -0.040 0.000 0.732 74 K HN -0.092 nan 8.250 nan 0.000 0.450 75 L N 2.637 123.790 121.223 -0.115 0.000 2.660 75 L HA 0.029 4.369 4.340 -0.001 0.000 0.272 75 L C 0.657 177.475 176.870 -0.087 0.000 1.194 75 L CA 0.312 55.067 54.840 -0.142 0.000 0.945 75 L CB 0.266 42.250 42.059 -0.125 0.000 1.212 75 L HN 0.582 nan 8.230 nan 0.000 0.490 76 G N 3.596 112.332 108.800 -0.107 0.000 2.716 76 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.251 76 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.251 76 G C -0.499 174.370 174.900 -0.051 0.000 1.224 76 G CA -0.560 44.495 45.100 -0.075 0.000 0.891 76 G HN 0.730 nan 8.290 nan 0.000 0.561 77 D N -0.819 119.560 120.400 -0.035 0.000 2.390 77 D HA 0.402 5.042 4.640 -0.001 0.000 0.249 77 D C 1.357 177.646 176.300 -0.019 0.000 1.144 77 D CA 1.331 55.321 54.000 -0.016 0.000 0.880 77 D CB 0.564 41.358 40.800 -0.010 0.000 1.182 77 D HN 0.903 nan 8.370 nan 0.000 0.451 78 G N 3.079 111.883 108.800 0.006 0.000 2.155 78 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.257 78 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.257 78 G C 0.129 175.025 174.900 -0.006 0.000 0.983 78 G CA 0.235 45.349 45.100 0.023 0.000 0.676 78 G HN 0.567 nan 8.290 nan 0.000 0.528 79 D N -0.740 119.630 120.400 -0.051 0.000 2.440 79 D HA 0.749 5.389 4.640 -0.001 0.000 0.258 79 D C 0.267 176.530 176.300 -0.061 0.000 1.092 79 D CA 0.253 54.141 54.000 -0.187 0.000 1.016 79 D CB 1.170 41.850 40.800 -0.200 0.000 1.141 79 D HN 0.491 nan 8.370 nan 0.000 0.552 80 Y N -3.232 117.037 120.300 -0.052 0.000 2.656 80 Y HA 0.610 5.160 4.550 -0.001 0.000 0.334 80 Y C -1.590 174.279 175.900 -0.051 0.000 1.179 80 Y CA -1.270 56.807 58.100 -0.039 0.000 1.050 80 Y CB 0.688 39.149 38.460 0.002 0.000 1.308 80 Y HN 0.039 nan 8.280 nan 0.000 0.456 81 V N 2.381 122.407 119.914 0.187 0.000 2.483 81 V HA 0.366 4.486 4.120 -0.001 0.000 0.297 81 V C -1.095 174.982 176.094 -0.029 0.000 1.027 81 V CA -0.709 61.639 62.300 0.080 0.000 0.855 81 V CB 1.555 33.322 31.823 -0.095 0.000 0.995 81 V HN 0.776 nan 8.190 nan 0.000 0.424 82 D N 3.891 124.253 120.400 -0.064 0.000 2.198 82 D HA 0.468 5.107 4.640 -0.001 0.000 0.245 82 D C -0.871 175.250 176.300 -0.299 0.000 1.079 82 D CA 0.058 54.010 54.000 -0.079 0.000 0.854 82 D CB 1.810 42.614 40.800 0.008 0.000 1.148 82 D HN 0.319 nan 8.370 nan 0.000 0.456 83 F N 0.865 120.855 119.950 0.067 0.000 2.347 83 F HA 0.144 4.671 4.527 -0.001 0.000 0.366 83 F C 0.972 176.795 175.800 0.039 0.000 1.107 83 F CA -0.789 57.242 58.000 0.051 0.000 1.058 83 F CB 1.490 40.525 39.000 0.058 0.000 1.236 83 F HN 0.041 nan 8.300 nan 0.000 0.456 84 S N 3.690 119.482 115.700 0.153 0.000 2.411 84 S HA 0.398 4.868 4.470 -0.001 0.000 0.304 84 S C -0.448 174.228 174.600 0.127 0.000 1.098 84 S CA -0.523 57.744 58.200 0.111 0.000 1.068 84 S CB -0.159 63.074 63.200 0.056 0.000 1.032 84 S HN 0.359 nan 8.310 nan 0.000 0.511 85 V N 5.974 125.972 119.914 0.140 0.000 2.334 85 V HA 0.276 4.396 4.120 -0.001 0.000 0.267 85 V C -0.345 175.853 176.094 0.174 0.000 1.040 85 V CA -0.890 61.495 62.300 0.142 0.000 0.866 85 V CB 0.948 32.835 31.823 0.107 0.000 1.019 85 V HN 0.696 nan 8.190 nan 0.000 0.468 86 D N 5.030 125.504 120.400 0.124 0.000 2.295 86 D HA 0.456 5.095 4.640 -0.001 0.000 0.248 86 D C -0.389 175.982 176.300 0.120 0.000 1.154 86 D CA 0.308 54.354 54.000 0.077 0.000 0.857 86 D CB 0.821 41.632 40.800 0.019 0.000 1.117 86 D HN 0.639 nan 8.370 nan 0.000 0.468 87 Y N -0.096 120.195 120.300 -0.016 0.000 2.609 87 Y HA 0.692 5.242 4.550 -0.001 0.000 0.342 87 Y C -1.147 174.740 175.900 -0.022 0.000 1.058 87 Y CA -1.301 56.787 58.100 -0.020 0.000 1.055 87 Y CB 1.721 40.163 38.460 -0.030 0.000 1.292 87 Y HN 0.107 nan 8.280 nan 0.000 0.476 88 N N 2.081 120.801 118.700 0.034 0.000 2.655 88 N HA 0.206 4.946 4.740 -0.001 0.000 0.277 88 N C -0.755 174.805 175.510 0.083 0.000 1.177 88 N CA -0.482 52.541 53.050 -0.045 0.000 0.882 88 N CB 1.464 39.900 38.487 -0.086 0.000 1.481 88 N HN 0.964 nan 8.380 nan 0.000 0.547 89 L N 1.592 122.903 121.223 0.146 0.000 2.275 89 L HA -0.017 4.322 4.340 -0.001 0.000 0.215 89 L C 1.752 178.642 176.870 0.034 0.000 1.119 89 L CA 0.756 55.660 54.840 0.107 0.000 0.790 89 L CB 0.036 42.166 42.059 0.119 0.000 0.919 89 L HN 0.491 nan 8.230 nan 0.000 0.443 90 E N 0.343 120.552 120.200 0.014 0.000 2.267 90 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 90 E C 1.365 177.951 176.600 -0.023 0.000 0.998 90 E CA 0.900 57.293 56.400 -0.012 0.000 0.830 90 E CB -0.277 29.412 29.700 -0.018 0.000 0.751 90 E HN 0.580 nan 8.360 nan 0.000 0.491 91 N N 0.865 119.558 118.700 -0.011 0.000 2.353 91 N HA -0.035 4.705 4.740 -0.001 0.000 0.185 91 N C 0.606 176.105 175.510 -0.020 0.000 1.098 91 N CA 0.114 53.153 53.050 -0.018 0.000 0.872 91 N CB 0.212 38.694 38.487 -0.009 0.000 0.970 91 N HN 0.116 nan 8.380 nan 0.000 0.467 92 K N 1.728 122.121 120.400 -0.013 0.000 2.489 92 K HA 0.099 4.419 4.320 -0.001 0.000 0.278 92 K C 0.097 176.666 176.600 -0.051 0.000 1.000 92 K CA 0.125 56.400 56.287 -0.019 0.000 1.012 92 K CB 0.346 32.840 32.500 -0.010 0.000 0.903 92 K HN 0.137 nan 8.250 nan 0.000 0.485 93 I N 0.660 121.204 120.570 -0.043 0.000 3.002 93 I HA 0.440 4.610 4.170 -0.001 0.000 0.310 93 I C -0.654 175.445 176.117 -0.030 0.000 1.087 93 I CA -1.369 59.897 61.300 -0.057 0.000 1.017 93 I CB 1.679 39.651 38.000 -0.047 0.000 1.226 93 I HN 0.397 nan 8.210 nan 0.000 0.443 94 I N 2.498 123.056 120.570 -0.020 0.000 2.337 94 I HA 0.160 4.330 4.170 -0.001 0.000 0.291 94 I C 1.333 177.535 176.117 0.143 0.000 1.046 94 I CA -0.129 61.201 61.300 0.051 0.000 1.324 94 I CB 1.611 39.650 38.000 0.065 0.000 1.409 94 I HN 0.870 nan 8.210 nan 0.000 0.494 95 T N 1.589 116.219 114.554 0.126 0.000 3.010 95 T HA 0.033 4.383 4.350 -0.001 0.000 0.252 95 T C 0.704 175.558 174.700 0.257 0.000 1.047 95 T CA 0.006 62.199 62.100 0.155 0.000 1.140 95 T CB -0.065 68.851 68.868 0.080 0.000 0.885 95 T HN 0.621 nan 8.240 nan 0.000 0.464 96 N N 1.183 119.966 118.700 0.138 0.000 2.362 96 N HA 0.178 4.917 4.740 -0.001 0.000 0.298 96 N C 0.709 176.049 175.510 -0.283 0.000 1.048 96 N CA -0.693 52.363 53.050 0.011 0.000 0.858 96 N CB 2.517 40.996 38.487 -0.014 0.000 1.218 96 N HN 0.306 nan 8.380 nan 0.000 0.488 97 Q N 2.304 121.663 119.800 -0.735 0.000 2.061 97 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 97 Q C 1.686 177.441 176.000 -0.407 0.000 0.984 97 Q CA 2.284 57.462 55.803 -1.041 0.000 0.846 97 Q CB -0.271 27.916 28.738 -0.919 0.000 0.902 97 Q HN 0.799 nan 8.270 nan 0.000 0.421 98 A N 1.298 123.974 122.820 -0.241 0.000 1.884 98 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 98 A C 1.719 179.249 177.584 -0.089 0.000 1.197 98 A CA 2.171 54.133 52.037 -0.126 0.000 0.637 98 A CB -0.985 17.966 19.000 -0.081 0.000 0.827 98 A HN 0.550 nan 8.150 nan 0.000 0.450 99 D N -0.359 119.995 120.400 -0.076 0.000 2.178 99 D HA -0.012 4.627 4.640 -0.001 0.000 0.201 99 D C 2.212 178.506 176.300 -0.009 0.000 0.980 99 D CA 1.423 55.407 54.000 -0.026 0.000 0.842 99 D CB -0.420 40.379 40.800 -0.001 0.000 0.948 99 D HN 0.467 nan 8.370 nan 0.000 0.472 100 A N 1.281 124.076 122.820 -0.041 0.000 1.855 100 A HA -0.173 4.147 4.320 -0.001 0.000 0.215 100 A C 2.046 179.634 177.584 0.007 0.000 1.191 100 A CA 1.221 53.262 52.037 0.007 0.000 0.613 100 A CB -0.394 18.605 19.000 -0.002 0.000 0.829 100 A HN 0.021 nan 8.150 nan 0.000 0.442 101 E N 0.097 120.273 120.200 -0.039 0.000 2.130 101 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 101 E C 2.285 178.886 176.600 0.001 0.000 0.998 101 E CA 1.336 57.728 56.400 -0.014 0.000 0.806 101 E CB -0.624 29.053 29.700 -0.039 0.000 0.738 101 E HN 0.591 nan 8.360 nan 0.000 0.459 102 A N 1.088 123.903 122.820 -0.009 0.000 1.902 102 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 102 A C 2.342 179.928 177.584 0.003 0.000 1.181 102 A CA 1.190 53.222 52.037 -0.008 0.000 0.623 102 A CB -0.635 18.358 19.000 -0.012 0.000 0.818 102 A HN 0.183 nan 8.150 nan 0.000 0.443 103 I N -0.514 120.072 120.570 0.025 0.000 2.179 103 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 103 I C 2.350 178.490 176.117 0.038 0.000 1.088 103 I CA 1.146 62.472 61.300 0.044 0.000 1.357 103 I CB -0.384 37.644 38.000 0.046 0.000 1.051 103 I HN 0.152 nan 8.210 nan 0.000 0.409 104 V N 1.107 121.053 119.914 0.054 0.000 2.332 104 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 104 V C 2.712 178.821 176.094 0.025 0.000 1.055 104 V CA 2.671 65.015 62.300 0.074 0.000 1.038 104 V CB -1.273 30.617 31.823 0.112 0.000 0.651 104 V HN 0.667 nan 8.190 nan 0.000 0.450 105 T N -1.288 113.273 114.554 0.013 0.000 2.812 105 T HA -0.249 4.101 4.350 -0.001 0.000 0.264 105 T C 1.849 176.520 174.700 -0.049 0.000 1.042 105 T CA 1.561 63.660 62.100 -0.003 0.000 1.140 105 T CB -0.338 68.528 68.868 -0.005 0.000 0.870 105 T HN 0.462 nan 8.240 nan 0.000 0.445 106 K N 1.057 121.411 120.400 -0.076 0.000 2.113 106 K HA -0.040 4.280 4.320 -0.001 0.000 0.208 106 K C 2.252 178.737 176.600 -0.192 0.000 1.047 106 K CA 1.251 57.443 56.287 -0.159 0.000 0.928 106 K CB -0.530 31.843 32.500 -0.213 0.000 0.716 106 K HN 0.407 nan 8.250 nan 0.000 0.446 107 L N 0.581 121.691 121.223 -0.189 0.000 2.027 107 L HA -0.160 4.180 4.340 -0.001 0.000 0.206 107 L C 1.990 178.644 176.870 -0.361 0.000 1.074 107 L CA 1.741 56.304 54.840 -0.461 0.000 0.745 107 L CB -0.521 40.939 42.059 -0.999 0.000 0.898 107 L HN 0.300 nan 8.230 nan 0.000 0.433 108 N N -0.615 118.025 118.700 -0.101 0.000 2.348 108 N HA -0.187 4.553 4.740 -0.001 0.000 0.185 108 N C 1.748 177.288 175.510 0.051 0.000 1.019 108 N CA 1.139 54.261 53.050 0.119 0.000 0.880 108 N CB -0.041 38.531 38.487 0.141 0.000 0.965 108 N HN 0.283 nan 8.380 nan 0.000 0.437 109 S N 0.035 115.718 115.700 -0.027 0.000 2.607 109 S HA 0.061 4.531 4.470 -0.001 0.000 0.224 109 S C 1.208 175.789 174.600 -0.032 0.000 0.969 109 S CA 0.326 58.504 58.200 -0.036 0.000 0.927 109 S CB -0.151 63.002 63.200 -0.079 0.000 0.772 109 S HN 0.271 nan 8.310 nan 0.000 0.533 110 L N 0.389 121.605 121.223 -0.012 0.000 2.693 110 L HA 0.340 4.680 4.340 -0.001 0.000 0.235 110 L C 1.890 178.814 176.870 0.090 0.000 1.127 110 L CA -0.090 54.763 54.840 0.022 0.000 0.914 110 L CB -0.445 41.623 42.059 0.015 0.000 1.193 110 L HN 0.292 nan 8.230 nan 0.000 0.502 111 N N 0.548 119.322 118.700 0.123 0.000 2.137 111 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 111 N C 1.160 176.721 175.510 0.086 0.000 1.017 111 N CA 1.022 54.159 53.050 0.146 0.000 0.859 111 N CB 0.184 38.755 38.487 0.139 0.000 1.002 111 N HN 0.273 nan 8.380 nan 0.000 0.428 112 E N 0.978 121.213 120.200 0.058 0.000 2.476 112 E HA 0.006 4.355 4.350 -0.001 0.000 0.191 112 E C -0.032 176.590 176.600 0.037 0.000 1.064 112 E CA 0.116 56.540 56.400 0.041 0.000 0.866 112 E CB 0.145 29.863 29.700 0.029 0.000 0.952 112 E HN 0.322 nan 8.360 nan 0.000 0.492 113 K N 1.324 121.750 120.400 0.044 0.000 2.322 113 K HA 0.090 4.409 4.320 -0.001 0.000 0.283 113 K C -0.403 176.222 176.600 0.042 0.000 1.042 113 K CA 0.073 56.383 56.287 0.038 0.000 0.958 113 K CB 0.649 33.172 32.500 0.038 0.000 0.984 113 K HN -0.267 nan 8.250 nan 0.000 0.473 114 T N 5.517 120.093 114.554 0.036 0.000 2.794 114 T HA 0.150 4.500 4.350 -0.001 0.000 0.296 114 T C 1.235 175.961 174.700 0.042 0.000 0.949 114 T CA -0.323 61.800 62.100 0.039 0.000 1.101 114 T CB 0.597 69.486 68.868 0.035 0.000 0.905 114 T HN 0.559 nan 8.240 nan 0.000 0.516 115 L N 3.242 124.493 121.223 0.046 0.000 2.200 115 L HA 0.418 4.757 4.340 -0.001 0.000 0.200 115 L C 0.449 177.354 176.870 0.059 0.000 1.072 115 L CA 0.750 55.618 54.840 0.046 0.000 0.787 115 L CB 0.143 42.225 42.059 0.040 0.000 0.957 115 L HN 0.512 nan 8.230 nan 0.000 0.459 116 I N -0.716 119.899 120.570 0.075 0.000 2.533 116 I HA 0.216 4.385 4.170 -0.001 0.000 0.290 116 I C -1.056 175.118 176.117 0.094 0.000 1.056 116 I CA -0.894 60.474 61.300 0.112 0.000 1.057 116 I CB 2.280 40.385 38.000 0.174 0.000 1.240 116 I HN -0.091 nan 8.210 nan 0.000 0.423 117 D N 5.107 125.560 120.400 0.088 0.000 2.368 117 D HA 0.275 4.915 4.640 -0.001 0.000 0.240 117 D C 0.360 176.688 176.300 0.047 0.000 1.169 117 D CA 0.086 54.120 54.000 0.057 0.000 0.906 117 D CB 1.092 41.920 40.800 0.047 0.000 1.187 117 D HN 0.276 nan 8.370 nan 0.000 0.435 118 I N 1.165 121.751 120.570 0.027 0.000 2.845 118 I HA -0.056 4.114 4.170 -0.001 0.000 0.296 118 I C 1.030 177.142 176.117 -0.008 0.000 1.216 118 I CA 0.012 61.318 61.300 0.010 0.000 1.438 118 I CB 0.299 38.302 38.000 0.004 0.000 1.342 118 I HN 0.296 nan 8.210 nan 0.000 0.577 119 A N 5.530 128.333 122.820 -0.030 0.000 2.425 119 A HA 0.453 4.773 4.320 -0.001 0.000 0.242 119 A C 0.450 177.992 177.584 -0.071 0.000 1.077 119 A CA 0.005 52.000 52.037 -0.070 0.000 0.781 119 A CB 0.282 19.218 19.000 -0.105 0.000 1.020 119 A HN 0.823 nan 8.150 nan 0.000 0.494 120 T N -1.608 112.889 114.554 -0.095 0.000 2.768 120 T HA 0.478 4.828 4.350 -0.001 0.000 0.268 120 T C 0.772 175.392 174.700 -0.133 0.000 0.969 120 T CA 0.043 62.088 62.100 -0.091 0.000 1.008 120 T CB 0.905 69.730 68.868 -0.071 0.000 1.371 120 T HN 0.677 nan 8.240 nan 0.000 0.587 121 K N -0.459 119.872 120.400 -0.116 0.000 2.400 121 K HA 0.180 4.500 4.320 -0.001 0.000 0.194 121 K C 0.569 177.069 176.600 -0.166 0.000 1.033 121 K CA 0.536 56.742 56.287 -0.135 0.000 1.021 121 K CB 0.155 32.600 32.500 -0.093 0.000 0.808 121 K HN 0.381 nan 8.250 nan 0.000 0.505 122 D N 0.587 120.898 120.400 -0.149 0.000 2.417 122 D HA 0.059 4.698 4.640 -0.001 0.000 0.207 122 D C -0.315 175.880 176.300 -0.175 0.000 1.075 122 D CA 0.447 54.362 54.000 -0.141 0.000 0.851 122 D CB 1.029 41.781 40.800 -0.081 0.000 0.976 122 D HN 0.073 nan 8.370 nan 0.000 0.505 123 T N 0.556 114.988 114.554 -0.203 0.000 2.971 123 T HA 0.328 4.678 4.350 -0.001 0.000 0.304 123 T C -0.362 174.209 174.700 -0.215 0.000 1.038 123 T CA -0.619 61.394 62.100 -0.145 0.000 1.007 123 T CB 1.553 70.392 68.868 -0.047 0.000 1.055 123 T HN -0.249 nan 8.240 nan 0.000 0.451 124 F N 1.885 121.753 119.950 -0.135 0.000 2.506 124 F HA 0.588 5.115 4.527 -0.001 0.000 0.351 124 F C 1.394 176.992 175.800 -0.337 0.000 1.136 124 F CA 0.987 58.787 58.000 -0.334 0.000 1.298 124 F CB 0.735 39.478 39.000 -0.429 0.000 1.145 124 F HN 0.850 nan 8.300 nan 0.000 0.593 125 G N 1.704 110.340 108.800 -0.274 0.000 2.428 125 G HA2 0.340 4.300 3.960 -0.001 0.000 0.305 125 G HA3 0.340 4.300 3.960 -0.001 0.000 0.305 125 G C -1.605 173.242 174.900 -0.089 0.000 1.260 125 G CA -1.117 43.924 45.100 -0.099 0.000 0.853 125 G HN 0.185 nan 8.290 nan 0.000 0.480 126 M N 1.646 121.261 119.600 0.024 0.000 2.188 126 M HA 0.451 4.930 4.480 -0.001 0.000 0.354 126 M C 0.434 176.736 176.300 0.004 0.000 1.342 126 M CA -0.637 54.690 55.300 0.045 0.000 1.117 126 M CB 0.120 32.758 32.600 0.062 0.000 1.670 126 M HN 0.715 nan 8.290 nan 0.000 0.466 127 V N 0.800 120.719 119.914 0.007 0.000 2.815 127 V HA 0.734 4.853 4.120 -0.001 0.000 0.314 127 V C 0.355 176.457 176.094 0.013 0.000 1.064 127 V CA -1.051 61.248 62.300 -0.003 0.000 0.952 127 V CB 1.601 33.417 31.823 -0.012 0.000 1.020 127 V HN 0.868 nan 8.190 nan 0.000 0.439 128 S N 1.342 117.046 115.700 0.006 0.000 2.580 128 S HA 0.146 4.616 4.470 -0.001 0.000 0.266 128 S C 1.110 175.719 174.600 0.015 0.000 1.354 128 S CA 0.520 58.727 58.200 0.010 0.000 1.008 128 S CB 0.703 63.906 63.200 0.004 0.000 0.898 128 S HN 1.128 nan 8.310 nan 0.000 0.555 129 K N 0.622 121.032 120.400 0.016 0.000 2.365 129 K HA 0.041 4.361 4.320 -0.001 0.000 0.197 129 K C 0.516 177.124 176.600 0.013 0.000 1.042 129 K CA 0.784 57.081 56.287 0.018 0.000 0.987 129 K CB -0.418 32.093 32.500 0.018 0.000 0.779 129 K HN 0.582 nan 8.250 nan 0.000 0.484 130 T N 0.346 114.905 114.554 0.008 0.000 2.738 130 T HA 0.209 4.559 4.350 -0.001 0.000 0.298 130 T C -0.284 174.418 174.700 0.003 0.000 0.962 130 T CA -0.930 61.173 62.100 0.006 0.000 0.972 130 T CB 1.063 69.933 68.868 0.004 0.000 0.928 130 T HN 0.186 nan 8.240 nan 0.000 0.474 131 Q N 2.799 122.601 119.800 0.003 0.000 2.474 131 Q HA 0.171 4.510 4.340 -0.001 0.000 0.256 131 Q C 0.496 176.495 176.000 -0.002 0.000 1.048 131 Q CA -0.530 55.273 55.803 -0.000 0.000 0.922 131 Q CB 0.450 29.188 28.738 0.001 0.000 1.288 131 Q HN 0.872 nan 8.270 nan 0.000 0.484 132 D N -0.068 120.329 120.400 -0.005 0.000 2.380 132 D HA -0.071 4.569 4.640 -0.001 0.000 0.254 132 D C 0.880 177.177 176.300 -0.005 0.000 1.288 132 D CA 0.211 54.208 54.000 -0.006 0.000 1.008 132 D CB 0.192 40.987 40.800 -0.009 0.000 1.099 132 D HN 0.500 nan 8.370 nan 0.000 0.537 133 S N -0.811 114.886 115.700 -0.005 0.000 2.383 133 S HA -0.214 4.255 4.470 -0.001 0.000 0.229 133 S C 1.212 175.810 174.600 -0.004 0.000 1.030 133 S CA 0.878 59.076 58.200 -0.004 0.000 1.002 133 S CB -0.507 62.691 63.200 -0.004 0.000 0.829 133 S HN 0.546 nan 8.310 nan 0.000 0.467 134 E N 1.253 121.450 120.200 -0.006 0.000 2.511 134 E HA 0.179 4.529 4.350 -0.001 0.000 0.196 134 E C 1.352 177.949 176.600 -0.005 0.000 1.066 134 E CA 0.540 56.937 56.400 -0.006 0.000 0.871 134 E CB -0.608 29.088 29.700 -0.008 0.000 0.863 134 E HN 0.761 nan 8.360 nan 0.000 0.520 135 G N 1.840 110.638 108.800 -0.004 0.000 2.160 135 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.251 135 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.251 135 G C 0.056 174.954 174.900 -0.004 0.000 1.008 135 G CA 0.224 45.322 45.100 -0.002 0.000 0.724 135 G HN 0.026 nan 8.290 nan 0.000 0.514 136 K N 0.649 121.044 120.400 -0.008 0.000 2.138 136 K HA 0.397 4.716 4.320 -0.001 0.000 0.263 136 K C 0.451 177.042 176.600 -0.014 0.000 0.965 136 K CA -1.136 55.143 56.287 -0.013 0.000 0.868 136 K CB 0.707 33.196 32.500 -0.019 0.000 1.083 136 K HN 0.176 nan 8.250 nan 0.000 0.443 137 N N 0.645 119.334 118.700 -0.017 0.000 2.395 137 N HA 0.030 4.770 4.740 -0.001 0.000 0.246 137 N C -0.234 175.262 175.510 -0.024 0.000 1.246 137 N CA 0.002 53.042 53.050 -0.017 0.000 0.879 137 N CB 0.497 38.970 38.487 -0.023 0.000 1.098 137 N HN 0.138 nan 8.380 nan 0.000 0.444 138 V N 0.939 120.842 119.914 -0.019 0.000 2.667 138 V HA 0.495 4.614 4.120 -0.001 0.000 0.308 138 V C 0.549 176.630 176.094 -0.021 0.000 1.048 138 V CA -1.111 61.177 62.300 -0.020 0.000 0.928 138 V CB 1.586 33.401 31.823 -0.012 0.000 1.004 138 V HN 0.832 nan 8.190 nan 0.000 0.444 139 A N 3.093 125.898 122.820 -0.025 0.000 2.547 139 A HA 0.546 4.866 4.320 -0.001 0.000 0.233 139 A C 0.635 178.213 177.584 -0.011 0.000 1.067 139 A CA 0.669 52.692 52.037 -0.023 0.000 0.763 139 A CB -0.008 18.978 19.000 -0.023 0.000 1.007 139 A HN 1.436 nan 8.150 nan 0.000 0.506 140 A N 0.836 123.653 122.820 -0.005 0.000 2.271 140 A HA 0.521 4.841 4.320 -0.001 0.000 0.288 140 A C 1.485 179.071 177.584 0.003 0.000 1.094 140 A CA 0.249 52.288 52.037 0.003 0.000 0.828 140 A CB -0.158 18.850 19.000 0.013 0.000 1.091 140 A HN 1.384 nan 8.150 nan 0.000 0.493 141 T N -0.673 113.884 114.554 0.005 0.000 2.821 141 T HA 0.016 4.366 4.350 -0.001 0.000 0.267 141 T C 0.574 175.279 174.700 0.007 0.000 1.046 141 T CA 1.559 63.662 62.100 0.005 0.000 1.139 141 T CB -0.557 68.314 68.868 0.005 0.000 0.871 141 T HN 0.773 nan 8.240 nan 0.000 0.454 142 K N 0.438 120.845 120.400 0.011 0.000 2.443 142 K HA 0.802 5.122 4.320 -0.001 0.000 0.251 142 K C -0.863 175.750 176.600 0.021 0.000 0.972 142 K CA -1.266 55.029 56.287 0.015 0.000 0.833 142 K CB 1.955 34.464 32.500 0.014 0.000 1.317 142 K HN 0.048 nan 8.250 nan 0.000 0.441 143 A N 1.230 124.065 122.820 0.024 0.000 2.406 143 A HA 0.235 4.555 4.320 -0.001 0.000 0.243 143 A C -0.385 177.221 177.584 0.037 0.000 1.082 143 A CA -0.502 51.555 52.037 0.033 0.000 0.786 143 A CB 0.042 19.062 19.000 0.033 0.000 1.029 143 A HN 0.655 nan 8.150 nan 0.000 0.495 144 L N 1.234 122.486 121.223 0.049 0.000 2.385 144 L HA 0.327 4.666 4.340 -0.001 0.000 0.281 144 L C 0.144 177.039 176.870 0.041 0.000 1.106 144 L CA 0.727 55.594 54.840 0.045 0.000 0.856 144 L CB -0.143 41.951 42.059 0.059 0.000 1.186 144 L HN 0.677 nan 8.230 nan 0.000 0.453 145 K N 2.914 123.335 120.400 0.034 0.000 2.238 145 K HA 0.362 4.682 4.320 -0.001 0.000 0.239 145 K C 0.930 177.555 176.600 0.043 0.000 0.987 145 K CA -0.958 55.352 56.287 0.039 0.000 0.857 145 K CB 1.968 34.490 32.500 0.036 0.000 1.154 145 K HN 0.324 nan 8.250 nan 0.000 0.439 146 V N 2.081 122.033 119.914 0.064 0.000 2.317 146 V HA -0.328 3.792 4.120 -0.001 0.000 0.251 146 V C 2.124 178.260 176.094 0.070 0.000 1.065 146 V CA 2.168 64.525 62.300 0.095 0.000 1.049 146 V CB -0.672 31.247 31.823 0.159 0.000 0.651 146 V HN 0.810 nan 8.190 nan 0.000 0.450 147 K N -0.403 120.033 120.400 0.060 0.000 2.442 147 K HA -0.170 4.149 4.320 -0.001 0.000 0.198 147 K C 1.155 177.732 176.600 -0.039 0.000 1.042 147 K CA 1.719 58.011 56.287 0.008 0.000 0.958 147 K CB -0.246 32.272 32.500 0.030 0.000 0.766 147 K HN 0.414 nan 8.250 nan 0.000 0.474 148 D N 0.806 121.195 120.400 -0.018 0.000 2.333 148 D HA -0.013 4.627 4.640 -0.001 0.000 0.208 148 D C 1.709 177.984 176.300 -0.042 0.000 0.984 148 D CA 0.504 54.489 54.000 -0.025 0.000 0.873 148 D CB 0.553 41.351 40.800 -0.003 0.000 0.935 148 D HN 0.076 nan 8.370 nan 0.000 0.521 149 V N 0.292 120.178 119.914 -0.048 0.000 3.125 149 V HA 0.311 4.430 4.120 -0.001 0.000 0.249 149 V C 0.692 176.717 176.094 -0.114 0.000 1.113 149 V CA 0.661 62.927 62.300 -0.056 0.000 1.106 149 V CB 0.368 32.177 31.823 -0.024 0.000 0.768 149 V HN 0.175 nan 8.190 nan 0.000 0.468 150 A N -0.509 122.191 122.820 -0.199 0.000 2.605 150 A HA 0.663 4.982 4.320 -0.001 0.000 0.294 150 A C -0.353 176.823 177.584 -0.681 0.000 1.062 150 A CA 0.028 51.843 52.037 -0.371 0.000 0.682 150 A CB 1.269 20.063 19.000 -0.343 0.000 1.278 150 A HN 0.177 nan 8.150 nan 0.000 0.410 151 T N -1.082 113.083 114.554 -0.647 0.000 2.932 151 T HA 0.858 5.207 4.350 -0.001 0.000 0.289 151 T C -0.794 173.489 174.700 -0.696 0.000 1.039 151 T CA -0.508 61.185 62.100 -0.680 0.000 1.024 151 T CB 1.029 69.735 68.868 -0.271 0.000 1.090 151 T HN 0.510 nan 8.240 nan 0.000 0.496 152 F N -0.157 119.826 119.950 0.055 0.000 2.551 152 F HA 0.875 5.402 4.527 -0.001 0.000 0.316 152 F C 0.776 176.632 175.800 0.093 0.000 1.089 152 F CA -0.458 57.599 58.000 0.095 0.000 0.915 152 F CB 2.383 41.452 39.000 0.115 0.000 1.186 152 F HN 1.197 nan 8.300 nan 0.000 0.456 153 G N 1.064 110.046 108.800 0.303 0.000 2.428 153 G HA2 0.466 4.425 3.960 -0.001 0.000 0.304 153 G HA3 0.466 4.425 3.960 -0.001 0.000 0.304 153 G C -2.141 172.874 174.900 0.191 0.000 1.303 153 G CA -1.068 44.155 45.100 0.204 0.000 0.825 153 G HN 0.552 nan 8.290 nan 0.000 0.484 154 L N 0.908 122.220 121.223 0.149 0.000 2.305 154 L HA 0.425 4.765 4.340 -0.001 0.000 0.281 154 L C 0.843 177.794 176.870 0.134 0.000 1.085 154 L CA -0.744 54.187 54.840 0.153 0.000 0.813 154 L CB 1.409 43.563 42.059 0.158 0.000 1.157 154 L HN 0.600 nan 8.230 nan 0.000 0.436 155 K N 1.847 122.324 120.400 0.128 0.000 2.524 155 K HA 0.024 4.344 4.320 -0.001 0.000 0.279 155 K C 0.102 176.751 176.600 0.082 0.000 0.993 155 K CA -0.001 56.342 56.287 0.094 0.000 1.030 155 K CB 0.569 33.115 32.500 0.077 0.000 0.891 155 K HN 0.564 nan 8.250 nan 0.000 0.488 156 S N 1.830 117.567 115.700 0.061 0.000 2.579 156 S HA 0.299 4.768 4.470 -0.001 0.000 0.275 156 S C 0.557 175.175 174.600 0.030 0.000 1.345 156 S CA 0.569 58.800 58.200 0.051 0.000 1.031 156 S CB 0.903 64.127 63.200 0.039 0.000 0.892 156 S HN 0.914 nan 8.310 nan 0.000 0.529 157 G N 1.767 110.582 108.800 0.024 0.000 2.182 157 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.248 157 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.248 157 G C 0.240 175.104 174.900 -0.060 0.000 1.042 157 G CA -0.229 44.865 45.100 -0.010 0.000 0.775 157 G HN 1.045 nan 8.290 nan 0.000 0.501 158 G N -0.479 108.279 108.800 -0.070 0.000 2.448 158 G HA2 0.832 4.791 3.960 -0.001 0.000 0.285 158 G HA3 0.832 4.791 3.960 -0.001 0.000 0.285 158 G C 0.187 174.793 174.900 -0.490 0.000 1.176 158 G CA 0.671 45.599 45.100 -0.287 0.000 0.852 158 G HN 1.585 nan 8.290 nan 0.000 0.530 159 S N 0.001 115.229 115.700 -0.787 0.000 2.638 159 S HA 0.386 4.855 4.470 -0.001 0.000 0.274 159 S C 0.463 174.707 174.600 -0.593 0.000 1.157 159 S CA -0.833 57.038 58.200 -0.548 0.000 0.826 159 S CB 2.130 65.197 63.200 -0.221 0.000 1.139 159 S HN 0.581 nan 8.310 nan 0.000 0.474 160 E N 0.517 120.625 120.200 -0.153 0.000 2.153 160 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 160 E C 0.661 177.226 176.600 -0.059 0.000 0.988 160 E CA 1.344 57.744 56.400 0.000 0.000 0.811 160 E CB -0.136 29.616 29.700 0.086 0.000 0.746 160 E HN 0.546 nan 8.360 nan 0.000 0.466 161 D N -0.318 120.034 120.400 -0.081 0.000 2.097 161 D HA -0.107 4.532 4.640 -0.001 0.000 0.195 161 D C 1.896 178.145 176.300 -0.086 0.000 0.989 161 D CA 1.324 55.285 54.000 -0.064 0.000 0.827 161 D CB -0.179 40.587 40.800 -0.058 0.000 0.966 161 D HN 0.054 nan 8.370 nan 0.000 0.456 162 T N -1.383 113.087 114.554 -0.140 0.000 3.015 162 T HA 0.405 4.755 4.350 -0.001 0.000 0.250 162 T C 0.445 175.049 174.700 -0.160 0.000 1.057 162 T CA 0.835 62.855 62.100 -0.133 0.000 1.066 162 T CB 0.266 69.053 68.868 -0.135 0.000 0.959 162 T HN 0.397 nan 8.240 nan 0.000 0.488 163 G N 0.337 108.990 108.800 -0.246 0.000 2.650 163 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.686 163 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.686 163 G C -1.253 173.438 174.900 -0.349 0.000 1.205 163 G CA -1.050 43.922 45.100 -0.212 0.000 0.781 163 G HN 0.283 nan 8.290 nan 0.000 0.648 164 Y N -0.482 119.802 120.300 -0.027 0.000 2.323 164 Y HA 0.543 5.093 4.550 -0.000 0.000 0.331 164 Y C 0.931 176.811 175.900 -0.033 0.000 1.092 164 Y CA -0.746 57.345 58.100 -0.015 0.000 1.150 164 Y CB 1.996 40.457 38.460 0.002 0.000 1.200 164 Y HN 0.453 nan 8.280 nan 0.000 0.472 165 V N 4.483 124.465 119.914 0.112 0.000 2.417 165 V HA 0.310 4.430 4.120 -0.001 0.000 0.291 165 V C -0.320 175.844 176.094 0.118 0.000 1.024 165 V CA -1.072 61.263 62.300 0.059 0.000 0.861 165 V CB 1.459 33.297 31.823 0.025 0.000 0.985 165 V HN 0.511 nan 8.190 nan 0.000 0.436 166 V N 4.494 124.479 119.914 0.118 0.000 2.488 166 V HA 0.327 4.446 4.120 -0.001 0.000 0.277 166 V C 0.197 176.448 176.094 0.261 0.000 1.046 166 V CA -0.110 62.297 62.300 0.179 0.000 0.986 166 V CB 1.186 33.100 31.823 0.151 0.000 0.989 166 V HN 0.983 nan 8.190 nan 0.000 0.475 167 E N 5.211 125.608 120.200 0.328 0.000 2.222 167 E HA 0.683 5.033 4.350 -0.001 0.000 0.267 167 E C -0.783 176.051 176.600 0.389 0.000 0.884 167 E CA -0.910 55.701 56.400 0.352 0.000 0.764 167 E CB 1.847 31.670 29.700 0.204 0.000 1.169 167 E HN 0.778 nan 8.360 nan 0.000 0.413 168 M N 2.012 121.797 119.600 0.308 0.000 2.383 168 M HA 0.553 5.033 4.480 -0.001 0.000 0.325 168 M C -1.399 174.895 176.300 -0.009 0.000 1.092 168 M CA -0.703 54.661 55.300 0.107 0.000 0.961 168 M CB 2.042 34.630 32.600 -0.020 0.000 1.672 168 M HN 0.110 nan 8.290 nan 0.000 0.438 169 K N 2.601 122.950 120.400 -0.086 0.000 2.274 169 K HA 0.700 5.020 4.320 -0.001 0.000 0.262 169 K C -0.418 176.107 176.600 -0.125 0.000 0.961 169 K CA -0.680 55.561 56.287 -0.077 0.000 0.833 169 K CB 2.047 34.514 32.500 -0.055 0.000 1.102 169 K HN 0.886 nan 8.250 nan 0.000 0.436 170 A N 2.407 125.172 122.820 -0.092 0.000 2.561 170 A HA 0.272 4.591 4.320 -0.001 0.000 0.234 170 A C 0.658 178.188 177.584 -0.090 0.000 1.055 170 A CA 0.491 52.473 52.037 -0.092 0.000 0.756 170 A CB 0.004 18.967 19.000 -0.062 0.000 0.986 170 A HN 0.842 nan 8.150 nan 0.000 0.505 171 G N -0.265 108.478 108.800 -0.094 0.000 2.525 171 G HA2 0.618 4.577 3.960 -0.001 0.000 0.287 171 G HA3 0.618 4.577 3.960 -0.001 0.000 0.287 171 G C -0.036 174.834 174.900 -0.049 0.000 1.350 171 G CA 0.020 45.074 45.100 -0.076 0.000 1.039 171 G HN 1.690 nan 8.290 nan 0.000 0.513 172 A N -0.952 121.846 122.820 -0.037 0.000 2.304 172 A HA 0.629 4.948 4.320 -0.001 0.000 0.314 172 A C -0.870 176.704 177.584 -0.016 0.000 1.187 172 A CA -0.452 51.571 52.037 -0.024 0.000 0.810 172 A CB 1.617 20.606 19.000 -0.019 0.000 1.183 172 A HN 0.876 nan 8.150 nan 0.000 0.487 173 V N 3.257 123.165 119.914 -0.010 0.000 2.378 173 V HA 0.272 4.392 4.120 -0.001 0.000 0.288 173 V C 0.623 176.722 176.094 0.007 0.000 1.016 173 V CA -0.320 61.980 62.300 -0.000 0.000 0.840 173 V CB 0.975 32.801 31.823 0.005 0.000 0.994 173 V HN 1.083 nan 8.190 nan 0.000 0.431 174 E N 1.286 121.491 120.200 0.009 0.000 2.086 174 E HA -0.032 4.318 4.350 -0.001 0.000 0.190 174 E C 0.124 176.736 176.600 0.021 0.000 0.975 174 E CA 0.354 56.761 56.400 0.012 0.000 0.813 174 E CB 0.203 29.908 29.700 0.009 0.000 0.768 174 E HN 0.730 nan 8.360 nan 0.000 0.457 175 D N 1.539 121.953 120.400 0.024 0.000 2.443 175 D HA 0.041 4.681 4.640 -0.001 0.000 0.234 175 D C 0.035 176.367 176.300 0.053 0.000 1.172 175 D CA 0.982 55.003 54.000 0.035 0.000 0.878 175 D CB 0.651 41.472 40.800 0.035 0.000 1.204 175 D HN -0.081 nan 8.370 nan 0.000 0.453 176 K N -0.045 120.395 120.400 0.067 0.000 2.349 176 K HA 0.369 4.688 4.320 -0.001 0.000 0.243 176 K C -1.101 175.592 176.600 0.155 0.000 1.058 176 K CA -0.925 55.423 56.287 0.102 0.000 0.871 176 K CB 1.514 34.063 32.500 0.082 0.000 1.337 176 K HN 0.334 nan 8.250 nan 0.000 0.469 177 Y N 0.203 120.533 120.300 0.050 0.000 2.342 177 Y HA 0.565 5.115 4.550 -0.001 0.000 0.338 177 Y C -0.218 175.778 175.900 0.160 0.000 0.965 177 Y CA 0.140 58.288 58.100 0.081 0.000 1.159 177 Y CB 1.105 39.584 38.460 0.030 0.000 1.157 177 Y HN 0.668 nan 8.280 nan 0.000 0.486 178 G N 4.658 113.354 108.800 -0.173 0.000 2.489 178 G HA2 0.305 4.264 3.960 -0.001 0.000 0.305 178 G HA3 0.305 4.264 3.960 -0.001 0.000 0.305 178 G C -1.945 172.886 174.900 -0.114 0.000 1.311 178 G CA -1.224 43.916 45.100 0.066 0.000 0.813 178 G HN 0.387 nan 8.290 nan 0.000 0.480 179 K N 0.165 120.410 120.400 -0.257 0.000 2.159 179 K HA 0.578 4.898 4.320 -0.001 0.000 0.266 179 K C -0.003 176.479 176.600 -0.197 0.000 0.975 179 K CA -0.596 55.456 56.287 -0.392 0.000 0.865 179 K CB 2.337 34.490 32.500 -0.578 0.000 1.087 179 K HN 0.267 nan 8.250 nan 0.000 0.446 180 V N 2.145 121.962 119.914 -0.161 0.000 2.788 180 V HA 0.038 4.158 4.120 -0.001 0.000 0.307 180 V C 1.404 177.441 176.094 -0.095 0.000 1.069 180 V CA 1.623 63.862 62.300 -0.101 0.000 1.173 180 V CB 0.692 32.466 31.823 -0.083 0.000 0.925 180 V HN 1.165 nan 8.190 nan 0.000 0.492 181 G N 3.190 111.951 108.800 -0.065 0.000 2.179 181 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.260 181 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.260 181 G C 0.071 174.939 174.900 -0.053 0.000 0.977 181 G CA 0.238 45.305 45.100 -0.055 0.000 0.641 181 G HN 0.767 nan 8.290 nan 0.000 0.533 182 D N 0.219 120.583 120.400 -0.060 0.000 2.304 182 D HA 0.555 5.194 4.640 -0.001 0.000 0.250 182 D C 1.478 177.766 176.300 -0.020 0.000 1.107 182 D CA 0.480 54.453 54.000 -0.045 0.000 0.885 182 D CB 1.417 42.183 40.800 -0.057 0.000 1.192 182 D HN 0.021 nan 8.370 nan 0.000 0.436 183 S N 2.004 117.698 115.700 -0.010 0.000 2.383 183 S HA -0.083 4.386 4.470 -0.001 0.000 0.227 183 S C 0.763 175.368 174.600 0.009 0.000 1.026 183 S CA 1.075 59.274 58.200 -0.001 0.000 0.981 183 S CB -0.272 62.928 63.200 0.001 0.000 0.818 183 S HN 0.686 nan 8.310 nan 0.000 0.472 184 T N 1.603 116.168 114.554 0.019 0.000 2.870 184 T HA 0.648 4.998 4.350 -0.001 0.000 0.300 184 T C 0.165 174.888 174.700 0.038 0.000 0.989 184 T CA -0.253 61.867 62.100 0.032 0.000 1.139 184 T CB 0.997 69.893 68.868 0.047 0.000 0.920 184 T HN 0.464 nan 8.240 nan 0.000 0.537 185 A N 3.396 126.237 122.820 0.036 0.000 2.520 185 A HA 0.533 4.853 4.320 -0.001 0.000 0.235 185 A C 1.146 178.767 177.584 0.061 0.000 1.065 185 A CA -0.091 51.969 52.037 0.039 0.000 0.764 185 A CB -0.562 18.458 19.000 0.033 0.000 1.002 185 A HN 1.304 nan 8.150 nan 0.000 0.502 186 G N 0.228 109.068 108.800 0.065 0.000 2.636 186 G HA2 0.457 4.416 3.960 -0.001 0.000 0.246 186 G HA3 0.457 4.416 3.960 -0.001 0.000 0.246 186 G C 0.398 175.361 174.900 0.104 0.000 1.216 186 G CA -0.078 45.083 45.100 0.100 0.000 0.854 186 G HN 1.231 nan 8.290 nan 0.000 0.572 187 I N -1.237 119.420 120.570 0.146 0.000 2.664 187 I HA 0.744 4.914 4.170 -0.001 0.000 0.308 187 I C 0.388 176.563 176.117 0.097 0.000 0.984 187 I CA -1.073 60.289 61.300 0.104 0.000 1.213 187 I CB 1.758 39.808 38.000 0.083 0.000 1.379 187 I HN 0.545 nan 8.210 nan 0.000 0.501 188 A N 6.007 128.857 122.820 0.049 0.000 2.340 188 A HA 0.507 4.827 4.320 -0.001 0.000 0.268 188 A C 0.167 177.758 177.584 0.012 0.000 1.100 188 A CA -0.635 51.423 52.037 0.035 0.000 0.803 188 A CB 0.282 19.292 19.000 0.018 0.000 1.043 188 A HN 0.628 nan 8.150 nan 0.000 0.488 189 I N 2.779 123.356 120.570 0.011 0.000 2.452 189 I HA 0.023 4.192 4.170 -0.001 0.000 0.287 189 I C -0.265 175.834 176.117 -0.031 0.000 1.079 189 I CA -0.237 61.049 61.300 -0.023 0.000 1.387 189 I CB -0.393 37.603 38.000 -0.007 0.000 1.404 189 I HN 0.507 nan 8.210 nan 0.000 0.522 190 N N 8.011 126.682 118.700 -0.048 0.000 2.405 190 N HA 0.292 5.031 4.740 -0.001 0.000 0.260 190 N C -0.033 175.452 175.510 -0.042 0.000 1.152 190 N CA -0.167 52.858 53.050 -0.041 0.000 0.948 190 N CB 1.225 39.686 38.487 -0.044 0.000 1.111 190 N HN 0.459 nan 8.380 nan 0.000 0.485 191 L N 2.605 123.806 121.223 -0.036 0.000 2.468 191 L HA 0.378 4.718 4.340 -0.001 0.000 0.254 191 L C -1.733 175.111 176.870 -0.043 0.000 1.171 191 L CA -1.912 52.904 54.840 -0.041 0.000 0.809 191 L CB -0.084 41.951 42.059 -0.041 0.000 1.155 191 L HN 0.195 nan 8.230 nan 0.000 0.473 192 P HA -0.022 nan 4.420 nan 0.000 0.260 192 P C -0.149 177.124 177.300 -0.044 0.000 1.185 192 P CA 0.269 63.335 63.100 -0.057 0.000 0.763 192 P CB 0.554 32.201 31.700 -0.088 0.000 0.776 193 S N 0.532 116.214 115.700 -0.030 0.000 2.733 193 S HA 0.213 4.683 4.470 -0.001 0.000 0.247 193 S C 0.457 175.054 174.600 -0.005 0.000 1.043 193 S CA 0.038 58.227 58.200 -0.018 0.000 1.066 193 S CB -0.211 62.979 63.200 -0.015 0.000 1.045 193 S HN 0.503 nan 8.310 nan 0.000 0.586 194 T N -3.078 111.474 114.554 -0.003 0.000 2.865 194 T HA 0.679 5.029 4.350 -0.001 0.000 0.294 194 T C 0.713 175.430 174.700 0.029 0.000 1.119 194 T CA -0.094 62.016 62.100 0.017 0.000 1.007 194 T CB 0.949 69.827 68.868 0.018 0.000 1.225 194 T HN 1.250 nan 8.240 nan 0.000 0.515 195 G N 0.336 109.180 108.800 0.074 0.000 2.221 195 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.265 195 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.265 195 G C 0.524 175.531 174.900 0.178 0.000 1.041 195 G CA 0.399 45.586 45.100 0.145 0.000 0.807 195 G HN 0.897 nan 8.290 nan 0.000 0.502 196 L N -1.122 120.194 121.223 0.156 0.000 2.554 196 L HA 0.275 4.614 4.340 -0.001 0.000 0.226 196 L C 1.152 178.250 176.870 0.380 0.000 1.137 196 L CA 0.733 55.660 54.840 0.144 0.000 0.863 196 L CB -0.002 42.103 42.059 0.077 0.000 0.985 196 L HN 0.410 nan 8.230 nan 0.000 0.451 197 E N -1.086 119.392 120.200 0.464 0.000 2.356 197 E HA 0.335 4.685 4.350 -0.001 0.000 0.275 197 E C -1.760 174.965 176.600 0.208 0.000 0.904 197 E CA -0.719 55.897 56.400 0.361 0.000 0.757 197 E CB 2.685 32.486 29.700 0.169 0.000 1.232 197 E HN -0.086 nan 8.360 nan 0.000 0.442 198 Y N 0.696 120.888 120.300 -0.179 0.000 2.338 198 Y HA 0.565 5.115 4.550 -0.000 0.000 0.333 198 Y C -0.692 175.106 175.900 -0.170 0.000 0.968 198 Y CA -0.452 57.443 58.100 -0.342 0.000 1.123 198 Y CB 1.503 39.475 38.460 -0.814 0.000 1.165 198 Y HN 0.610 nan 8.280 nan 0.000 0.452 199 A N 3.837 126.191 122.820 -0.777 0.000 2.571 199 A HA 0.632 4.952 4.320 -0.001 0.000 0.274 199 A C 1.209 178.412 177.584 -0.635 0.000 1.196 199 A CA 0.402 52.115 52.037 -0.540 0.000 0.957 199 A CB -0.578 18.271 19.000 -0.252 0.000 1.150 199 A HN 1.760 nan 8.150 nan 0.000 0.539 200 G N 0.768 108.863 108.800 -1.175 0.000 3.298 200 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 200 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 200 G C 0.443 175.158 174.900 -0.309 0.000 1.681 200 G CA 0.130 44.867 45.100 -0.606 0.000 1.094 200 G HN 0.916 nan 8.290 nan 0.000 0.575 201 K N 0.106 120.403 120.400 -0.171 0.000 3.129 201 K HA -0.115 4.205 4.320 -0.001 0.000 0.273 201 K C 1.284 177.869 176.600 -0.024 0.000 1.123 201 K CA 1.454 57.691 56.287 -0.084 0.000 0.800 201 K CB -1.881 30.565 32.500 -0.090 0.000 1.238 201 K HN 2.710 nan 8.250 nan 0.000 0.492 202 G N -0.013 108.781 108.800 -0.009 0.000 2.168 202 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.257 202 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.257 202 G C 0.188 175.113 174.900 0.041 0.000 0.997 202 G CA 1.095 46.207 45.100 0.020 0.000 0.708 202 G HN 0.840 nan 8.290 nan 0.000 0.520 203 T N -2.431 112.165 114.554 0.070 0.000 2.926 203 T HA 0.861 5.210 4.350 -0.001 0.000 0.289 203 T C -0.139 174.681 174.700 0.199 0.000 1.054 203 T CA 0.348 62.515 62.100 0.113 0.000 1.015 203 T CB 2.589 71.531 68.868 0.123 0.000 1.167 203 T HN 1.350 nan 8.240 nan 0.000 0.526 204 T N -1.275 113.335 114.554 0.093 0.000 2.903 204 T HA 0.625 4.974 4.350 -0.001 0.000 0.299 204 T C -0.177 174.369 174.700 -0.257 0.000 1.093 204 T CA -0.988 61.083 62.100 -0.048 0.000 1.002 204 T CB 0.657 69.506 68.868 -0.032 0.000 1.127 204 T HN 0.725 nan 8.240 nan 0.000 0.488 205 I N 2.610 122.803 120.570 -0.628 0.000 2.742 205 I HA 0.058 4.228 4.170 -0.001 0.000 0.287 205 I C 0.378 176.167 176.117 -0.548 0.000 1.186 205 I CA 0.191 61.058 61.300 -0.722 0.000 1.417 205 I CB 0.142 37.439 38.000 -1.171 0.000 1.377 205 I HN 0.669 nan 8.210 nan 0.000 0.556 206 D N 7.006 127.204 120.400 -0.338 0.000 2.411 206 D HA 0.106 4.746 4.640 -0.001 0.000 0.225 206 D C 0.447 176.644 176.300 -0.172 0.000 1.156 206 D CA -0.170 53.729 54.000 -0.168 0.000 0.874 206 D CB 0.446 41.205 40.800 -0.067 0.000 1.034 206 D HN 0.289 nan 8.370 nan 0.000 0.502 207 F N 2.154 122.087 119.950 -0.029 0.000 2.802 207 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 207 F C 1.874 177.666 175.800 -0.013 0.000 1.168 207 F CA 0.047 58.032 58.000 -0.024 0.000 1.433 207 F CB -0.018 38.956 39.000 -0.043 0.000 1.115 207 F HN 0.340 nan 8.300 nan 0.000 0.582 208 N N 0.095 118.872 118.700 0.129 0.000 2.416 208 N HA -0.041 4.699 4.740 -0.001 0.000 0.177 208 N C 1.359 176.897 175.510 0.046 0.000 1.036 208 N CA 0.874 53.970 53.050 0.077 0.000 0.901 208 N CB -0.016 38.503 38.487 0.053 0.000 0.976 208 N HN 0.320 nan 8.380 nan 0.000 0.444 209 K N -0.629 119.786 120.400 0.026 0.000 2.380 209 K HA 0.187 4.506 4.320 -0.001 0.000 0.198 209 K C -0.029 176.573 176.600 0.004 0.000 1.070 209 K CA 0.103 56.396 56.287 0.010 0.000 1.040 209 K CB 0.892 33.392 32.500 0.001 0.000 0.903 209 K HN -0.099 nan 8.250 nan 0.000 0.549 210 T N 1.577 116.132 114.554 0.001 0.000 2.856 210 T HA 0.257 4.607 4.350 -0.001 0.000 0.292 210 T C 0.393 175.106 174.700 0.021 0.000 0.980 210 T CA -0.223 61.872 62.100 -0.008 0.000 1.091 210 T CB 0.585 69.420 68.868 -0.056 0.000 0.936 210 T HN 0.193 nan 8.240 nan 0.000 0.503 211 L N 0.852 122.072 121.223 -0.004 0.000 3.717 211 L HA -0.178 4.162 4.340 -0.001 0.000 0.414 211 L C -0.016 176.868 176.870 0.024 0.000 1.228 211 L CA 0.318 55.169 54.840 0.019 0.000 0.918 211 L CB -1.116 40.987 42.059 0.074 0.000 1.865 211 L HN 0.385 nan 8.230 nan 0.000 0.922 212 K N 0.031 120.436 120.400 0.008 0.000 2.159 212 K HA 0.646 4.966 4.320 -0.001 0.000 0.266 212 K C -0.186 176.407 176.600 -0.011 0.000 0.975 212 K CA -0.513 55.778 56.287 0.006 0.000 0.865 212 K CB 1.666 34.170 32.500 0.007 0.000 1.087 212 K HN -0.054 nan 8.250 nan 0.000 0.446 213 V N 2.947 122.853 119.914 -0.013 0.000 2.583 213 V HA 0.200 4.320 4.120 -0.001 0.000 0.287 213 V C -0.032 176.033 176.094 -0.049 0.000 1.051 213 V CA -0.271 62.007 62.300 -0.037 0.000 1.010 213 V CB 1.179 32.983 31.823 -0.032 0.000 0.988 213 V HN 0.630 nan 8.190 nan 0.000 0.478 214 D N 3.220 123.573 120.400 -0.077 0.000 2.620 214 D HA 0.417 5.057 4.640 -0.001 0.000 0.252 214 D C -1.224 174.996 176.300 -0.134 0.000 1.207 214 D CA -0.174 53.777 54.000 -0.082 0.000 0.884 214 D CB 2.282 43.043 40.800 -0.064 0.000 1.262 214 D HN 0.278 nan 8.370 nan 0.000 0.552 215 V N 3.051 122.878 119.914 -0.144 0.000 2.435 215 V HA 0.485 4.604 4.120 -0.001 0.000 0.290 215 V C 0.616 176.628 176.094 -0.137 0.000 1.030 215 V CA -0.522 61.654 62.300 -0.206 0.000 0.881 215 V CB 1.578 33.261 31.823 -0.234 0.000 0.983 215 V HN 0.688 nan 8.190 nan 0.000 0.445 216 T N 0.652 115.123 114.554 -0.139 0.000 2.856 216 T HA 0.722 5.072 4.350 -0.001 0.000 0.283 216 T C 0.671 175.317 174.700 -0.090 0.000 1.008 216 T CA 0.204 62.249 62.100 -0.092 0.000 0.997 216 T CB 1.707 70.532 68.868 -0.072 0.000 0.992 216 T HN 1.627 nan 8.240 nan 0.000 0.454 217 G N 0.849 109.611 108.800 -0.063 0.000 2.231 217 G HA2 0.240 4.199 3.960 -0.001 0.000 0.206 217 G HA3 0.240 4.199 3.960 -0.001 0.000 0.206 217 G C 1.216 176.091 174.900 -0.043 0.000 0.996 217 G CA 0.582 45.650 45.100 -0.053 0.000 0.645 217 G HN 2.183 nan 8.290 nan 0.000 0.498 218 G N 0.505 109.278 108.800 -0.044 0.000 2.634 218 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.318 218 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.318 218 G C 1.979 176.881 174.900 0.003 0.000 1.207 218 G CA 3.101 48.193 45.100 -0.013 0.000 0.987 218 G HN 2.164 nan 8.290 nan 0.000 0.547 219 S N -0.926 114.793 115.700 0.033 0.000 2.383 219 S HA 0.080 4.550 4.470 -0.001 0.000 0.229 219 S C 1.257 175.911 174.600 0.090 0.000 1.030 219 S CA 2.372 60.619 58.200 0.078 0.000 1.002 219 S CB -0.270 62.971 63.200 0.068 0.000 0.829 219 S HN 1.377 nan 8.310 nan 0.000 0.467 220 T N 4.039 118.610 114.554 0.028 0.000 3.154 220 T HA 0.492 4.841 4.350 -0.001 0.000 0.381 220 T C -2.935 171.722 174.700 -0.071 0.000 1.368 220 T CA -1.346 60.763 62.100 0.015 0.000 1.155 220 T CB 1.339 70.227 68.868 0.035 0.000 1.120 220 T HN 0.209 nan 8.240 nan 0.000 0.570 221 P HA 0.116 nan 4.420 nan 0.000 0.265 221 P C 0.645 177.871 177.300 -0.123 0.000 1.193 221 P CA -0.011 62.955 63.100 -0.224 0.000 0.765 221 P CB 0.727 32.183 31.700 -0.407 0.000 0.823 222 S N 1.852 117.493 115.700 -0.099 0.000 2.575 222 S HA 0.534 5.004 4.470 -0.001 0.000 0.230 222 S C 0.475 175.033 174.600 -0.070 0.000 1.062 222 S CA 0.179 58.342 58.200 -0.060 0.000 0.913 222 S CB 0.258 63.431 63.200 -0.044 0.000 0.837 222 S HN 0.551 nan 8.310 nan 0.000 0.487 223 A N 0.675 123.427 122.820 -0.112 0.000 2.549 223 A HA 0.752 5.072 4.320 -0.001 0.000 0.297 223 A C -1.458 175.998 177.584 -0.214 0.000 1.061 223 A CA -0.650 51.312 52.037 -0.126 0.000 0.690 223 A CB 1.861 20.808 19.000 -0.089 0.000 1.287 223 A HN 0.534 nan 8.150 nan 0.000 0.402 224 V N 0.608 120.388 119.914 -0.224 0.000 2.577 224 V HA 0.816 4.936 4.120 -0.001 0.000 0.303 224 V C 0.135 176.127 176.094 -0.171 0.000 1.042 224 V CA -0.020 62.103 62.300 -0.294 0.000 0.872 224 V CB 1.326 32.862 31.823 -0.478 0.000 0.998 224 V HN 1.673 nan 8.190 nan 0.000 0.423 225 A N 4.005 126.742 122.820 -0.139 0.000 2.498 225 A HA 0.976 5.296 4.320 -0.001 0.000 0.298 225 A C -1.239 176.300 177.584 -0.075 0.000 1.075 225 A CA -0.676 51.307 52.037 -0.090 0.000 0.714 225 A CB 2.230 21.188 19.000 -0.070 0.000 1.299 225 A HN 0.731 nan 8.150 nan 0.000 0.407 226 V N 1.790 121.671 119.914 -0.056 0.000 2.540 226 V HA 0.560 4.680 4.120 -0.001 0.000 0.302 226 V C 0.584 176.653 176.094 -0.042 0.000 1.035 226 V CA -0.362 61.913 62.300 -0.043 0.000 0.873 226 V CB 1.536 33.339 31.823 -0.033 0.000 0.992 226 V HN 1.130 nan 8.190 nan 0.000 0.428 227 S N 3.467 119.146 115.700 -0.036 0.000 2.614 227 S HA 0.694 5.164 4.470 -0.001 0.000 0.265 227 S C 0.559 175.122 174.600 -0.062 0.000 1.303 227 S CA 0.086 58.264 58.200 -0.038 0.000 1.000 227 S CB 1.612 64.797 63.200 -0.024 0.000 0.935 227 S HN 1.047 nan 8.310 nan 0.000 0.551 228 G N 0.006 108.759 108.800 -0.078 0.000 2.882 228 G HA2 0.511 4.471 3.960 -0.001 0.000 0.164 228 G HA3 0.511 4.471 3.960 -0.001 0.000 0.164 228 G C -0.715 174.083 174.900 -0.170 0.000 1.429 228 G CA -1.069 43.924 45.100 -0.178 0.000 1.059 228 G HN 0.571 nan 8.290 nan 0.000 0.581 229 F N 0.203 120.158 119.950 0.009 0.000 2.602 229 F HA 0.357 4.884 4.527 -0.001 0.000 0.385 229 F C 0.582 176.352 175.800 -0.050 0.000 1.063 229 F CA -0.222 57.748 58.000 -0.049 0.000 1.233 229 F CB 0.575 39.564 39.000 -0.018 0.000 1.067 229 F HN -0.115 nan 8.300 nan 0.000 0.564 230 V N 2.927 122.900 119.914 0.100 0.000 2.540 230 V HA 0.588 4.708 4.120 -0.001 0.000 0.302 230 V C 0.015 176.099 176.094 -0.017 0.000 1.035 230 V CA -0.745 61.578 62.300 0.038 0.000 0.873 230 V CB 2.040 33.868 31.823 0.008 0.000 0.992 230 V HN 0.896 nan 8.190 nan 0.000 0.428 231 T N 1.746 116.299 114.554 -0.002 0.000 2.940 231 T HA 0.784 5.133 4.350 -0.001 0.000 0.288 231 T C -0.797 173.896 174.700 -0.013 0.000 1.045 231 T CA -0.939 61.140 62.100 -0.034 0.000 1.018 231 T CB 2.263 71.149 68.868 0.029 0.000 1.151 231 T HN 0.748 nan 8.240 nan 0.000 0.529 232 K N 0.434 120.825 120.400 -0.014 0.000 2.385 232 K HA 0.562 4.881 4.320 -0.001 0.000 0.248 232 K C -1.430 175.182 176.600 0.019 0.000 0.955 232 K CA -1.007 55.282 56.287 0.004 0.000 0.816 232 K CB 1.356 33.856 32.500 -0.000 0.000 1.250 232 K HN 0.402 nan 8.250 nan 0.000 0.434 233 D N 1.890 122.303 120.400 0.023 0.000 2.423 233 D HA -0.026 4.614 4.640 -0.001 0.000 0.238 233 D C 0.403 176.719 176.300 0.025 0.000 1.142 233 D CA 0.072 54.089 54.000 0.028 0.000 0.884 233 D CB 0.788 41.604 40.800 0.027 0.000 1.199 233 D HN 0.494 nan 8.370 nan 0.000 0.438 234 D N -0.151 120.265 120.400 0.027 0.000 2.091 234 D HA -0.069 4.571 4.640 -0.001 0.000 0.199 234 D C 1.263 177.573 176.300 0.017 0.000 0.980 234 D CA 1.346 55.359 54.000 0.022 0.000 0.831 234 D CB 0.207 41.019 40.800 0.020 0.000 0.987 234 D HN 0.570 nan 8.370 nan 0.000 0.460 235 T N -2.583 111.978 114.554 0.012 0.000 2.762 235 T HA 0.310 4.660 4.350 -0.001 0.000 0.272 235 T C 0.232 174.942 174.700 0.017 0.000 0.982 235 T CA -0.717 61.390 62.100 0.011 0.000 1.013 235 T CB 1.602 70.466 68.868 -0.007 0.000 1.309 235 T HN -0.319 nan 8.240 nan 0.000 0.572 236 D N -0.259 120.153 120.400 0.020 0.000 2.349 236 D HA 0.220 4.860 4.640 -0.001 0.000 0.214 236 D C 0.380 176.695 176.300 0.025 0.000 1.063 236 D CA -0.129 53.887 54.000 0.027 0.000 0.847 236 D CB -0.037 40.784 40.800 0.036 0.000 0.933 236 D HN 0.203 nan 8.370 nan 0.000 0.513 237 L N 1.432 122.658 121.223 0.004 0.000 2.525 237 L HA 0.067 4.407 4.340 -0.001 0.000 0.278 237 L C 0.715 177.628 176.870 0.072 0.000 1.218 237 L CA -0.109 54.732 54.840 0.002 0.000 0.878 237 L CB 0.297 42.305 42.059 -0.085 0.000 1.127 237 L HN -0.058 nan 8.230 nan 0.000 0.492 238 A N 3.990 126.880 122.820 0.118 0.000 2.448 238 A HA 0.095 4.415 4.320 -0.001 0.000 0.239 238 A C 1.259 178.952 177.584 0.182 0.000 1.080 238 A CA 0.012 52.120 52.037 0.119 0.000 0.779 238 A CB 0.117 19.172 19.000 0.091 0.000 1.026 238 A HN 0.839 nan 8.150 nan 0.000 0.499 239 K N 0.098 120.554 120.400 0.094 0.000 2.097 239 K HA -0.033 4.287 4.320 -0.001 0.000 0.205 239 K C 0.714 177.346 176.600 0.052 0.000 1.050 239 K CA 1.624 57.966 56.287 0.092 0.000 0.938 239 K CB -0.116 32.402 32.500 0.030 0.000 0.718 239 K HN 0.910 nan 8.250 nan 0.000 0.442 240 S N -2.661 112.953 115.700 -0.144 0.000 2.618 240 S HA 0.843 5.312 4.470 -0.001 0.000 0.277 240 S C 0.073 174.296 174.600 -0.630 0.000 1.138 240 S CA -0.435 57.463 58.200 -0.503 0.000 0.844 240 S CB 2.012 65.045 63.200 -0.278 0.000 1.127 240 S HN 0.410 nan 8.310 nan 0.000 0.474 241 G N 0.184 108.474 108.800 -0.850 0.000 2.292 241 G HA2 0.359 4.318 3.960 -0.001 0.000 0.194 241 G HA3 0.359 4.318 3.960 -0.001 0.000 0.194 241 G C -1.206 173.478 174.900 -0.361 0.000 1.329 241 G CA -0.053 44.775 45.100 -0.453 0.000 1.100 241 G HN 1.279 nan 8.290 nan 0.000 0.470 242 T N 1.134 115.656 114.554 -0.052 0.000 3.011 242 T HA 0.583 4.932 4.350 -0.001 0.000 0.303 242 T C -0.207 174.589 174.700 0.160 0.000 0.997 242 T CA 0.011 62.165 62.100 0.090 0.000 1.007 242 T CB 1.024 69.911 68.868 0.032 0.000 1.017 242 T HN 1.176 nan 8.240 nan 0.000 0.443 243 I N 1.741 122.427 120.570 0.193 0.000 2.412 243 I HA 0.588 4.757 4.170 -0.001 0.000 0.296 243 I C -0.259 175.898 176.117 0.066 0.000 0.987 243 I CA -0.683 60.659 61.300 0.070 0.000 1.180 243 I CB 1.510 39.461 38.000 -0.081 0.000 1.340 243 I HN 0.486 nan 8.210 nan 0.000 0.455 244 N N 5.545 124.284 118.700 0.065 0.000 2.444 244 N HA 0.351 5.091 4.740 -0.001 0.000 0.271 244 N C -1.286 174.297 175.510 0.123 0.000 1.069 244 N CA -0.451 52.654 53.050 0.091 0.000 0.965 244 N CB 1.574 40.100 38.487 0.064 0.000 1.092 244 N HN 0.555 nan 8.380 nan 0.000 0.476 245 V N 4.405 124.435 119.914 0.192 0.000 2.350 245 V HA 0.350 4.469 4.120 -0.001 0.000 0.285 245 V C 0.341 176.628 176.094 0.322 0.000 1.014 245 V CA -0.748 61.701 62.300 0.249 0.000 0.831 245 V CB 0.981 32.929 31.823 0.208 0.000 1.000 245 V HN 0.637 nan 8.190 nan 0.000 0.433 246 R N 3.230 123.851 120.500 0.201 0.000 2.368 246 R HA 0.720 5.060 4.340 -0.001 0.000 0.302 246 R C -1.311 175.101 176.300 0.187 0.000 1.002 246 R CA -0.410 55.772 56.100 0.137 0.000 0.929 246 R CB 1.765 32.048 30.300 -0.028 0.000 1.073 246 R HN 0.519 nan 8.270 nan 0.000 0.464 247 V N 6.899 126.946 119.914 0.222 0.000 2.350 247 V HA 0.408 4.527 4.120 -0.001 0.000 0.285 247 V C -0.107 176.093 176.094 0.176 0.000 1.014 247 V CA -0.403 62.027 62.300 0.216 0.000 0.831 247 V CB 1.256 33.254 31.823 0.291 0.000 1.000 247 V HN 0.657 nan 8.190 nan 0.000 0.433 248 I N 4.363 125.020 120.570 0.144 0.000 3.206 248 I HA 0.664 4.833 4.170 -0.001 0.000 0.313 248 I C -0.554 175.624 176.117 0.102 0.000 1.103 248 I CA -0.942 60.441 61.300 0.139 0.000 0.985 248 I CB 2.543 40.627 38.000 0.141 0.000 1.240 248 I HN 0.659 nan 8.210 nan 0.000 0.464 249 N N 0.000 118.749 118.700 0.082 0.000 1.763 249 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 249 N CA 0.000 53.088 53.050 0.064 0.000 0.885 249 N CB 0.000 38.518 38.487 0.052 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667