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 3q2k_1_D DATA FIRST_RESID 8 DATA SEQUENCE DRKIRFGLVG CGRISKNHIG AIAQHGDRAE LVEICDTNPE ALQAAEAATG DATA SEQUENCE ARPFSSLSDM LAQGNADALV LATPSGLHPW QAIEVAQAGR HVVSEKPMAT DATA SEQUENCE RWEDGKRMVK ACDEAGVRLF VVKQNRRNAT LQLVKKAIEQ GRFGRIYMVT DATA SEQUENCE VNVFWTRPQE YYDAARWRGK WEWDGGAFMN QASHYVDLLD WLVGPVESVY DATA SEQUENCE AYTATLARRI EAEDTGVAAL RWRHGAMGSI NVTMLTYPQN LEGSITILGE DATA SEQUENCE KGTVRVGGVA VNRIDEWKFA EPHPDDDKIR EANYETTSVY GFGHPLYYDN DATA SEQUENCE VINCLRGDCE PETDGREGLQ SLALLTAIYR SARDGVRIPL PLD 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.300 176.300 -0.000 0.000 2.045 8 D CA 0.000 54.001 54.000 0.001 0.000 0.868 8 D CB 0.000 40.801 40.800 0.001 0.000 0.688 9 R N -0.154 120.344 120.500 -0.003 0.000 3.304 9 R HA 0.546 4.885 4.340 -0.000 0.000 0.262 9 R C -1.192 175.103 176.300 -0.007 0.000 0.972 9 R CA -0.925 55.172 56.100 -0.003 0.000 0.829 9 R CB 1.154 31.451 30.300 -0.006 0.000 1.583 9 R HN -0.252 nan 8.270 nan 0.000 0.422 10 K N 0.486 120.881 120.400 -0.008 0.000 2.202 10 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 10 K C -0.076 176.495 176.600 -0.049 0.000 1.010 10 K CA -0.568 55.712 56.287 -0.012 0.000 0.940 10 K CB 0.519 33.021 32.500 0.004 0.000 0.983 10 K HN 0.231 nan 8.250 nan 0.000 0.475 11 I N 2.900 123.417 120.570 -0.088 0.000 2.529 11 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 11 I C 0.475 176.436 176.117 -0.260 0.000 1.082 11 I CA 0.199 61.371 61.300 -0.214 0.000 1.406 11 I CB 0.805 38.590 38.000 -0.358 0.000 1.405 11 I HN 0.461 nan 8.210 nan 0.000 0.548 12 R N 5.764 126.111 120.500 -0.255 0.000 2.287 12 R HA 0.321 4.661 4.340 -0.000 0.000 0.327 12 R C -0.989 175.190 176.300 -0.201 0.000 1.109 12 R CA -0.443 55.562 56.100 -0.160 0.000 1.013 12 R CB 0.416 30.678 30.300 -0.062 0.000 1.126 12 R HN 0.229 nan 8.270 nan 0.000 0.503 13 F N 0.853 120.829 119.950 0.044 0.000 2.427 13 F HA 0.358 4.885 4.527 -0.000 0.000 0.352 13 F C 1.344 177.177 175.800 0.056 0.000 1.100 13 F CA -0.151 57.883 58.000 0.058 0.000 1.191 13 F CB 1.441 40.474 39.000 0.055 0.000 1.128 13 F HN 0.429 nan 8.300 nan 0.000 0.533 14 G N 3.190 112.159 108.800 0.282 0.000 2.420 14 G HA2 0.592 4.552 3.960 -0.000 0.000 0.331 14 G HA3 0.592 4.552 3.960 -0.000 0.000 0.331 14 G C -2.054 172.943 174.900 0.161 0.000 1.168 14 G CA -0.624 44.587 45.100 0.186 0.000 0.936 14 G HN 0.567 nan 8.290 nan 0.000 0.479 15 L N 2.245 123.532 121.223 0.106 0.000 2.333 15 L HA 0.706 5.046 4.340 -0.000 0.000 0.280 15 L C -0.719 176.166 176.870 0.024 0.000 1.004 15 L CA -0.636 54.229 54.840 0.042 0.000 0.820 15 L CB 2.158 44.227 42.059 0.017 0.000 1.247 15 L HN 0.284 nan 8.230 nan 0.000 0.416 16 V N 4.613 124.518 119.914 -0.015 0.000 2.417 16 V HA 0.839 4.958 4.120 -0.000 0.000 0.291 16 V C 0.369 176.436 176.094 -0.045 0.000 1.024 16 V CA -0.118 62.173 62.300 -0.014 0.000 0.861 16 V CB 0.887 32.702 31.823 -0.013 0.000 0.985 16 V HN 1.062 nan 8.190 nan 0.000 0.436 17 G N 3.604 112.385 108.800 -0.032 0.000 3.445 17 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.680 17 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.680 17 G C -0.278 174.597 174.900 -0.042 0.000 0.972 17 G CA -0.361 44.710 45.100 -0.048 0.000 0.798 17 G HN 0.979 nan 8.290 nan 0.000 0.461 18 C N 3.849 123.136 119.300 -0.022 0.000 2.361 18 C HA 0.677 5.137 4.460 -0.000 0.000 0.336 18 C C 1.780 176.766 174.990 -0.006 0.000 1.406 18 C CA -0.171 58.838 59.018 -0.014 0.000 1.763 18 C CB -0.841 26.898 27.740 -0.002 0.000 2.761 18 C HN 1.156 nan 8.230 nan 0.000 0.566 19 G N 0.662 109.460 108.800 -0.004 0.000 2.714 19 G HA2 0.256 4.216 3.960 -0.000 0.000 0.197 19 G HA3 0.256 4.216 3.960 -0.000 0.000 0.197 19 G C 1.067 175.979 174.900 0.020 0.000 1.449 19 G CA -0.396 44.714 45.100 0.018 0.000 1.065 19 G HN 0.379 nan 8.290 nan 0.000 0.575 20 R N -1.460 119.062 120.500 0.036 0.000 2.133 20 R HA -0.175 4.165 4.340 -0.000 0.000 0.245 20 R C 2.365 178.671 176.300 0.008 0.000 1.137 20 R CA 1.924 58.037 56.100 0.022 0.000 0.947 20 R CB -0.426 29.895 30.300 0.035 0.000 0.865 20 R HN 0.355 nan 8.270 nan 0.000 0.437 21 I N 0.611 121.199 120.570 0.029 0.000 3.059 21 I HA -0.110 4.060 4.170 -0.000 0.000 0.270 21 I C 1.853 177.990 176.117 0.035 0.000 1.238 21 I CA 0.894 62.205 61.300 0.018 0.000 1.478 21 I CB -0.030 38.013 38.000 0.071 0.000 1.097 21 I HN 0.184 nan 8.210 nan 0.000 0.455 22 S N 0.655 116.361 115.700 0.010 0.000 2.400 22 S HA -0.254 4.216 4.470 -0.000 0.000 0.232 22 S C 1.901 176.528 174.600 0.045 0.000 1.025 22 S CA 1.284 59.486 58.200 0.003 0.000 0.993 22 S CB -0.676 62.506 63.200 -0.029 0.000 0.808 22 S HN 0.537 nan 8.310 nan 0.000 0.478 23 K N 1.883 122.296 120.400 0.021 0.000 2.103 23 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 23 K C 1.883 178.502 176.600 0.032 0.000 1.048 23 K CA 1.595 57.898 56.287 0.027 0.000 0.930 23 K CB -0.474 32.041 32.500 0.026 0.000 0.716 23 K HN 0.333 nan 8.250 nan 0.000 0.444 24 N N 0.149 118.836 118.700 -0.023 0.000 2.244 24 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 24 N C 1.606 177.043 175.510 -0.121 0.000 1.016 24 N CA 0.854 53.845 53.050 -0.098 0.000 0.866 24 N CB 0.016 38.254 38.487 -0.415 0.000 0.980 24 N HN 0.305 nan 8.380 nan 0.000 0.430 25 H N 0.084 119.073 119.070 -0.134 0.000 2.299 25 H HA -0.007 4.549 4.556 -0.000 0.000 0.302 25 H C 2.060 177.269 175.328 -0.198 0.000 1.078 25 H CA 1.093 57.087 56.048 -0.090 0.000 1.323 25 H CB -0.171 29.574 29.762 -0.028 0.000 1.381 25 H HN 0.174 nan 8.280 nan 0.000 0.498 26 I N 0.490 121.071 120.570 0.018 0.000 2.044 26 I HA -0.287 3.882 4.170 -0.000 0.000 0.234 26 I C 2.898 178.988 176.117 -0.046 0.000 1.031 26 I CA 1.528 62.812 61.300 -0.027 0.000 1.305 26 I CB -0.819 37.187 38.000 0.009 0.000 1.026 26 I HN 0.309 nan 8.210 nan 0.000 0.392 27 G N 0.072 108.871 108.800 -0.002 0.000 2.661 27 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.224 27 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.224 27 G C 1.664 176.552 174.900 -0.021 0.000 1.114 27 G CA 1.325 46.430 45.100 0.009 0.000 0.751 27 G HN 0.605 nan 8.290 nan 0.000 0.609 28 A N 0.191 122.968 122.820 -0.072 0.000 1.898 28 A HA 0.259 4.578 4.320 -0.000 0.000 0.214 28 A C 2.411 179.870 177.584 -0.209 0.000 1.183 28 A CA 1.113 53.091 52.037 -0.099 0.000 0.622 28 A CB -0.155 18.787 19.000 -0.097 0.000 0.824 28 A HN 0.387 nan 8.150 nan 0.000 0.444 29 I N -0.159 120.167 120.570 -0.407 0.000 2.193 29 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 29 I C 2.969 179.067 176.117 -0.032 0.000 1.084 29 I CA 0.900 62.014 61.300 -0.309 0.000 1.365 29 I CB -0.557 37.262 38.000 -0.303 0.000 1.064 29 I HN 0.303 nan 8.210 nan 0.000 0.410 30 A N 0.684 123.481 122.820 -0.037 0.000 1.940 30 A HA -0.365 3.955 4.320 -0.000 0.000 0.221 30 A C 2.303 179.896 177.584 0.015 0.000 1.190 30 A CA 2.455 54.493 52.037 0.002 0.000 0.647 30 A CB -1.036 17.959 19.000 -0.009 0.000 0.821 30 A HN 0.594 nan 8.150 nan 0.000 0.457 31 Q N -1.367 118.440 119.800 0.012 0.000 2.508 31 Q HA -0.160 4.180 4.340 -0.000 0.000 0.214 31 Q C 0.632 176.580 176.000 -0.088 0.000 0.979 31 Q CA 1.222 57.009 55.803 -0.027 0.000 0.911 31 Q CB -0.171 28.549 28.738 -0.031 0.000 0.969 31 Q HN 0.839 nan 8.270 nan 0.000 0.504 32 H N -1.856 117.203 119.070 -0.018 0.000 2.510 32 H HA 0.164 4.720 4.556 -0.000 0.000 0.266 32 H C 1.186 176.525 175.328 0.018 0.000 1.146 32 H CA 0.317 56.371 56.048 0.009 0.000 0.993 32 H CB 0.838 30.618 29.762 0.031 0.000 1.727 32 H HN 0.413 nan 8.280 nan 0.000 0.590 33 G N 1.590 110.440 108.800 0.085 0.000 2.550 33 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.222 33 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.222 33 G C 1.162 176.096 174.900 0.056 0.000 1.113 33 G CA 1.369 46.506 45.100 0.061 0.000 0.748 33 G HN 0.437 nan 8.290 nan 0.000 0.585 34 D N -0.798 119.633 120.400 0.051 0.000 2.340 34 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 34 D C 1.928 178.262 176.300 0.057 0.000 1.039 34 D CA 0.083 54.108 54.000 0.042 0.000 0.866 34 D CB -0.070 40.744 40.800 0.024 0.000 0.913 34 D HN 0.470 nan 8.370 nan 0.000 0.523 35 R N -0.543 120.012 120.500 0.091 0.000 2.544 35 R HA 0.666 5.006 4.340 -0.000 0.000 0.303 35 R C 0.147 176.497 176.300 0.083 0.000 0.939 35 R CA 0.009 56.162 56.100 0.089 0.000 1.102 35 R CB 1.183 31.557 30.300 0.123 0.000 1.440 35 R HN 0.127 nan 8.270 nan 0.000 0.532 36 A N 1.753 124.637 122.820 0.106 0.000 2.564 36 A HA 0.547 4.867 4.320 -0.000 0.000 0.291 36 A C -1.750 175.904 177.584 0.116 0.000 1.102 36 A CA -0.896 51.199 52.037 0.098 0.000 0.660 36 A CB 1.394 20.508 19.000 0.191 0.000 1.283 36 A HN 0.195 nan 8.150 nan 0.000 0.430 37 E N -0.067 120.204 120.200 0.119 0.000 2.372 37 E HA 0.531 4.881 4.350 -0.000 0.000 0.279 37 E C -1.520 175.178 176.600 0.163 0.000 0.946 37 E CA -0.999 55.473 56.400 0.120 0.000 0.769 37 E CB 1.688 31.429 29.700 0.068 0.000 1.230 37 E HN 0.742 nan 8.360 nan 0.000 0.442 38 L N 3.041 124.348 121.223 0.140 0.000 2.385 38 L HA 0.138 4.477 4.340 -0.000 0.000 0.281 38 L C -0.042 176.895 176.870 0.112 0.000 1.106 38 L CA 0.302 55.230 54.840 0.147 0.000 0.856 38 L CB 1.085 43.196 42.059 0.086 0.000 1.186 38 L HN 0.717 nan 8.230 nan 0.000 0.453 39 V N 4.628 124.617 119.914 0.125 0.000 3.125 39 V HA 0.224 4.344 4.120 -0.000 0.000 0.249 39 V C 0.461 176.632 176.094 0.128 0.000 1.113 39 V CA 0.734 63.096 62.300 0.103 0.000 1.106 39 V CB -0.054 31.821 31.823 0.086 0.000 0.768 39 V HN 0.900 nan 8.190 nan 0.000 0.468 40 E N 0.135 120.431 120.200 0.159 0.000 2.372 40 E HA 0.550 4.899 4.350 -0.000 0.000 0.279 40 E C -1.192 175.527 176.600 0.200 0.000 0.946 40 E CA -0.555 55.985 56.400 0.234 0.000 0.769 40 E CB 2.624 32.534 29.700 0.351 0.000 1.230 40 E HN 0.314 nan 8.360 nan 0.000 0.442 41 I N -1.534 119.163 120.570 0.211 0.000 2.545 41 I HA 0.724 4.894 4.170 -0.000 0.000 0.292 41 I C -0.969 175.280 176.117 0.221 0.000 1.040 41 I CA -1.002 60.389 61.300 0.153 0.000 1.068 41 I CB 1.770 39.815 38.000 0.075 0.000 1.251 41 I HN 0.566 nan 8.210 nan 0.000 0.424 42 C N 5.508 124.901 119.300 0.155 0.000 2.340 42 C HA 0.662 5.122 4.460 -0.000 0.000 0.323 42 C C -1.037 173.994 174.990 0.069 0.000 1.260 42 C CA 0.129 59.235 59.018 0.146 0.000 1.464 42 C CB 0.513 28.310 27.740 0.095 0.000 2.156 42 C HN 0.961 nan 8.230 nan 0.000 0.476 43 D N 2.425 122.860 120.400 0.058 0.000 2.837 43 D HA 0.273 4.913 4.640 -0.000 0.000 0.220 43 D C 0.521 176.831 176.300 0.016 0.000 1.236 43 D CA -0.069 53.943 54.000 0.020 0.000 0.838 43 D CB 2.395 43.200 40.800 0.008 0.000 1.647 43 D HN 0.603 nan 8.370 nan 0.000 0.486 44 T N -0.390 114.162 114.554 -0.004 0.000 3.169 44 T HA 0.080 4.429 4.350 -0.000 0.000 0.250 44 T C 0.648 175.342 174.700 -0.010 0.000 1.111 44 T CA -0.364 61.732 62.100 -0.006 0.000 1.010 44 T CB -0.087 68.767 68.868 -0.024 0.000 0.984 44 T HN 0.220 nan 8.240 nan 0.000 0.537 45 N N 1.915 120.610 118.700 -0.009 0.000 2.501 45 N HA 0.235 4.975 4.740 -0.000 0.000 0.245 45 N C -2.165 173.343 175.510 -0.004 0.000 0.974 45 N CA -2.188 50.857 53.050 -0.008 0.000 0.941 45 N CB 2.121 40.604 38.487 -0.008 0.000 1.122 45 N HN -0.136 nan 8.380 nan 0.000 0.507 46 P HA -0.204 nan 4.420 nan 0.000 0.222 46 P C 0.376 177.673 177.300 -0.006 0.000 1.159 46 P CA 1.812 64.909 63.100 -0.005 0.000 0.920 46 P CB 0.441 32.137 31.700 -0.005 0.000 0.793 47 E N -1.331 118.866 120.200 -0.005 0.000 2.299 47 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 47 E C 2.052 178.650 176.600 -0.004 0.000 0.998 47 E CA 0.905 57.302 56.400 -0.005 0.000 0.851 47 E CB -0.806 28.892 29.700 -0.004 0.000 0.795 47 E HN 0.189 nan 8.360 nan 0.000 0.492 48 A N 0.841 123.660 122.820 -0.002 0.000 1.929 48 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 48 A C 2.005 179.589 177.584 -0.001 0.000 1.176 48 A CA 0.701 52.738 52.037 -0.000 0.000 0.628 48 A CB -0.514 18.486 19.000 0.001 0.000 0.816 48 A HN 0.242 nan 8.150 nan 0.000 0.444 49 L N 0.415 121.637 121.223 -0.001 0.000 1.978 49 L HA -0.299 4.041 4.340 -0.000 0.000 0.218 49 L C 2.573 179.437 176.870 -0.010 0.000 1.075 49 L CA 2.586 57.424 54.840 -0.003 0.000 0.767 49 L CB -1.169 40.887 42.059 -0.004 0.000 0.890 49 L HN 0.566 nan 8.230 nan 0.000 0.434 50 Q N -0.960 118.833 119.800 -0.012 0.000 2.045 50 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 50 Q C 2.140 178.134 176.000 -0.010 0.000 0.991 50 Q CA 1.958 57.753 55.803 -0.014 0.000 0.851 50 Q CB -0.547 28.184 28.738 -0.012 0.000 0.911 50 Q HN 0.681 nan 8.270 nan 0.000 0.418 51 A N 0.737 123.553 122.820 -0.005 0.000 2.070 51 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 51 A C 2.165 179.749 177.584 -0.001 0.000 1.159 51 A CA 1.465 53.500 52.037 -0.003 0.000 0.656 51 A CB -0.499 18.501 19.000 -0.000 0.000 0.800 51 A HN 0.406 nan 8.150 nan 0.000 0.453 52 A N 0.801 123.620 122.820 -0.001 0.000 1.850 52 A HA -0.050 4.269 4.320 -0.000 0.000 0.212 52 A C 1.932 179.516 177.584 -0.001 0.000 1.208 52 A CA 1.186 53.225 52.037 0.002 0.000 0.609 52 A CB -0.635 18.369 19.000 0.006 0.000 0.860 52 A HN 0.670 nan 8.150 nan 0.000 0.448 53 E N 0.581 120.775 120.200 -0.009 0.000 2.086 53 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 53 E C 2.056 178.649 176.600 -0.011 0.000 1.012 53 E CA 1.470 57.861 56.400 -0.016 0.000 0.812 53 E CB -0.659 29.020 29.700 -0.035 0.000 0.743 53 E HN 0.468 nan 8.360 nan 0.000 0.453 54 A N 2.228 125.042 122.820 -0.010 0.000 1.859 54 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 54 A C 2.626 180.209 177.584 -0.003 0.000 1.198 54 A CA 2.681 54.714 52.037 -0.007 0.000 0.629 54 A CB -1.132 17.864 19.000 -0.006 0.000 0.830 54 A HN 0.452 nan 8.150 nan 0.000 0.446 55 A N -1.346 121.474 122.820 0.000 0.000 1.940 55 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 55 A C 2.335 179.922 177.584 0.005 0.000 1.176 55 A CA 2.872 54.911 52.037 0.004 0.000 0.631 55 A CB -0.867 18.138 19.000 0.007 0.000 0.814 55 A HN 0.911 nan 8.150 nan 0.000 0.446 56 T N -6.682 107.875 114.554 0.005 0.000 3.019 56 T HA 0.434 4.784 4.350 -0.000 0.000 0.247 56 T C 1.575 176.279 174.700 0.007 0.000 0.992 56 T CA 1.113 63.218 62.100 0.009 0.000 1.036 56 T CB 0.135 69.012 68.868 0.015 0.000 1.063 56 T HN 1.750 nan 8.240 nan 0.000 0.476 57 G N 2.024 110.824 108.800 0.001 0.000 2.179 57 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.260 57 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.260 57 G C 0.494 175.392 174.900 -0.004 0.000 0.977 57 G CA 0.177 45.274 45.100 -0.005 0.000 0.641 57 G HN 1.244 nan 8.290 nan 0.000 0.533 58 A N -0.116 122.709 122.820 0.009 0.000 2.455 58 A HA 0.545 4.864 4.320 -0.000 0.000 0.244 58 A C 0.990 178.567 177.584 -0.012 0.000 1.099 58 A CA 0.694 52.745 52.037 0.023 0.000 0.786 58 A CB 0.171 19.202 19.000 0.053 0.000 1.051 58 A HN 0.662 nan 8.150 nan 0.000 0.508 59 R N 0.728 121.223 120.500 -0.009 0.000 2.389 59 R HA 0.288 4.628 4.340 -0.000 0.000 0.295 59 R C -2.535 173.595 176.300 -0.283 0.000 1.075 59 R CA -1.431 54.580 56.100 -0.149 0.000 1.005 59 R CB 0.550 30.746 30.300 -0.175 0.000 0.987 59 R HN 0.509 nan 8.270 nan 0.000 0.452 60 P HA 0.287 nan 4.420 nan 0.000 0.292 60 P C -1.258 175.602 177.300 -0.733 0.000 1.283 60 P CA -0.215 62.673 63.100 -0.353 0.000 0.835 60 P CB 0.883 32.466 31.700 -0.196 0.000 1.017 61 F N -0.149 119.802 119.950 0.003 0.000 2.588 61 F HA 0.330 4.856 4.527 -0.000 0.000 0.314 61 F C 1.315 177.114 175.800 -0.003 0.000 1.069 61 F CA -0.586 57.415 58.000 0.001 0.000 0.931 61 F CB 1.992 40.994 39.000 0.004 0.000 1.260 61 F HN 0.249 nan 8.300 nan 0.000 0.465 62 S N -0.775 115.028 115.700 0.172 0.000 2.554 62 S HA 0.373 4.843 4.470 -0.000 0.000 0.226 62 S C -0.142 174.506 174.600 0.081 0.000 0.980 62 S CA 0.278 58.531 58.200 0.088 0.000 0.939 62 S CB -0.304 62.925 63.200 0.048 0.000 0.832 62 S HN 0.742 nan 8.310 nan 0.000 0.486 63 S N 0.058 115.825 115.700 0.112 0.000 2.537 63 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 63 S C 0.108 174.727 174.600 0.032 0.000 1.148 63 S CA -0.778 57.456 58.200 0.058 0.000 0.868 63 S CB 0.936 64.159 63.200 0.038 0.000 1.115 63 S HN 0.133 nan 8.310 nan 0.000 0.461 64 L N 3.033 124.259 121.223 0.005 0.000 2.042 64 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 64 L C 2.587 179.419 176.870 -0.063 0.000 1.076 64 L CA 3.036 57.859 54.840 -0.028 0.000 0.749 64 L CB -1.503 40.553 42.059 -0.005 0.000 0.893 64 L HN 0.992 nan 8.230 nan 0.000 0.432 65 S N -1.107 114.573 115.700 -0.033 0.000 2.359 65 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 65 S C 1.704 176.263 174.600 -0.068 0.000 1.035 65 S CA 1.241 59.417 58.200 -0.039 0.000 1.018 65 S CB -0.932 62.261 63.200 -0.012 0.000 0.876 65 S HN 0.492 nan 8.310 nan 0.000 0.448 66 D N 1.470 121.844 120.400 -0.044 0.000 2.117 66 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 66 D C 1.838 177.981 176.300 -0.262 0.000 0.987 66 D CA 1.200 55.182 54.000 -0.030 0.000 0.829 66 D CB -0.439 40.435 40.800 0.123 0.000 0.961 66 D HN 0.463 nan 8.370 nan 0.000 0.460 67 M N -0.126 119.164 119.600 -0.517 0.000 2.296 67 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 67 M C 1.540 177.438 176.300 -0.670 0.000 1.064 67 M CA 1.083 55.620 55.300 -1.273 0.000 1.109 67 M CB 0.183 32.275 32.600 -0.846 0.000 1.396 67 M HN -0.019 nan 8.290 nan 0.000 0.430 68 L N -0.666 120.356 121.223 -0.335 0.000 2.307 68 L HA 0.063 4.402 4.340 -0.000 0.000 0.211 68 L C 2.569 179.355 176.870 -0.141 0.000 1.099 68 L CA 0.668 55.392 54.840 -0.194 0.000 0.816 68 L CB -0.604 41.387 42.059 -0.114 0.000 0.952 68 L HN 0.349 nan 8.230 nan 0.000 0.455 69 A N -0.096 122.649 122.820 -0.126 0.000 1.975 69 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 69 A C 1.911 179.466 177.584 -0.047 0.000 1.170 69 A CA 0.895 52.893 52.037 -0.065 0.000 0.656 69 A CB -0.059 18.921 19.000 -0.035 0.000 0.821 69 A HN 0.516 nan 8.150 nan 0.000 0.449 70 Q N -0.904 118.858 119.800 -0.064 0.000 2.189 70 Q HA 0.305 4.645 4.340 -0.000 0.000 0.223 70 Q C 0.749 176.772 176.000 0.038 0.000 0.828 70 Q CA 0.191 56.011 55.803 0.029 0.000 0.967 70 Q CB 0.773 29.602 28.738 0.151 0.000 1.139 70 Q HN 0.455 nan 8.270 nan 0.000 0.497 71 G N 1.611 110.351 108.800 -0.100 0.000 2.461 71 G HA2 0.369 4.329 3.960 -0.000 0.000 0.329 71 G HA3 0.369 4.329 3.960 -0.000 0.000 0.329 71 G C -0.355 174.521 174.900 -0.040 0.000 1.170 71 G CA -0.857 44.206 45.100 -0.061 0.000 0.935 71 G HN 0.364 nan 8.290 nan 0.000 0.492 72 N N -0.354 118.346 118.700 -0.000 0.000 2.433 72 N HA 0.380 5.120 4.740 -0.000 0.000 0.270 72 N C 0.337 175.841 175.510 -0.011 0.000 1.354 72 N CA -0.570 52.476 53.050 -0.008 0.000 0.889 72 N CB 1.221 39.713 38.487 0.008 0.000 1.285 72 N HN 0.530 nan 8.380 nan 0.000 0.503 73 A N 0.543 123.356 122.820 -0.013 0.000 2.425 73 A HA 0.112 4.432 4.320 -0.000 0.000 0.249 73 A C 0.733 178.302 177.584 -0.026 0.000 1.084 73 A CA -0.251 51.782 52.037 -0.005 0.000 0.781 73 A CB 0.428 19.445 19.000 0.027 0.000 1.019 73 A HN 0.278 nan 8.150 nan 0.000 0.490 74 D N 0.789 121.159 120.400 -0.050 0.000 2.149 74 D HA 0.144 4.784 4.640 -0.000 0.000 0.201 74 D C 0.679 176.997 176.300 0.030 0.000 0.972 74 D CA 2.017 55.993 54.000 -0.040 0.000 0.835 74 D CB 0.142 40.885 40.800 -0.095 0.000 0.966 74 D HN 0.708 nan 8.370 nan 0.000 0.476 75 A N 0.206 123.050 122.820 0.040 0.000 2.488 75 A HA 0.599 4.919 4.320 -0.000 0.000 0.298 75 A C -1.307 176.427 177.584 0.250 0.000 1.044 75 A CA -0.573 51.578 52.037 0.189 0.000 0.693 75 A CB 1.237 20.365 19.000 0.214 0.000 1.272 75 A HN 0.048 nan 8.150 nan 0.000 0.402 76 L N 2.551 123.902 121.223 0.213 0.000 2.305 76 L HA 0.510 4.849 4.340 -0.000 0.000 0.284 76 L C -0.692 176.269 176.870 0.152 0.000 1.013 76 L CA -0.990 53.945 54.840 0.159 0.000 0.819 76 L CB 1.834 43.940 42.059 0.078 0.000 1.227 76 L HN 0.461 nan 8.230 nan 0.000 0.417 77 V N 5.313 125.304 119.914 0.128 0.000 2.383 77 V HA 0.291 4.411 4.120 -0.000 0.000 0.275 77 V C 0.205 176.257 176.094 -0.069 0.000 1.036 77 V CA -0.361 61.966 62.300 0.046 0.000 0.889 77 V CB 1.348 33.207 31.823 0.059 0.000 0.985 77 V HN 0.496 nan 8.190 nan 0.000 0.459 78 L N 4.869 126.013 121.223 -0.133 0.000 2.255 78 L HA 0.641 4.981 4.340 -0.000 0.000 0.289 78 L C 0.665 177.363 176.870 -0.286 0.000 1.046 78 L CA -0.231 54.492 54.840 -0.195 0.000 0.816 78 L CB 1.136 43.047 42.059 -0.247 0.000 1.197 78 L HN 0.700 nan 8.230 nan 0.000 0.427 79 A N 2.025 124.725 122.820 -0.200 0.000 2.855 79 A HA 0.420 4.740 4.320 -0.000 0.000 0.301 79 A C 0.559 178.109 177.584 -0.056 0.000 1.076 79 A CA -0.404 51.539 52.037 -0.156 0.000 1.004 79 A CB -0.161 18.681 19.000 -0.263 0.000 1.152 79 A HN 0.651 nan 8.150 nan 0.000 0.531 80 T N -2.401 112.156 114.554 0.005 0.000 2.884 80 T HA 0.582 4.931 4.350 -0.000 0.000 0.277 80 T C -2.948 171.609 174.700 -0.239 0.000 0.976 80 T CA -2.267 59.775 62.100 -0.096 0.000 0.956 80 T CB 0.211 69.059 68.868 -0.032 0.000 1.113 80 T HN 0.038 nan 8.240 nan 0.000 0.554 81 P HA 0.111 nan 4.420 nan 0.000 0.260 81 P C 0.715 177.640 177.300 -0.625 0.000 1.172 81 P CA 0.248 62.653 63.100 -1.158 0.000 0.760 81 P CB 0.183 31.192 31.700 -1.151 0.000 0.773 82 S N 3.335 118.669 115.700 -0.609 0.000 2.389 82 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 82 S C 2.197 176.556 174.600 -0.401 0.000 1.052 82 S CA 1.937 59.683 58.200 -0.756 0.000 1.053 82 S CB -1.101 62.026 63.200 -0.122 0.000 0.886 82 S HN 0.751 nan 8.310 nan 0.000 0.456 83 G N 0.940 109.786 108.800 0.076 0.000 2.470 83 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 83 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 83 G C 1.209 176.361 174.900 0.419 0.000 1.121 83 G CA 0.485 45.768 45.100 0.306 0.000 0.766 83 G HN 0.481 nan 8.290 nan 0.000 0.553 84 L N -0.759 120.639 121.223 0.291 0.000 2.341 84 L HA 0.105 4.445 4.340 -0.000 0.000 0.214 84 L C 2.438 179.487 176.870 0.299 0.000 1.115 84 L CA 0.282 55.322 54.840 0.332 0.000 0.820 84 L CB -0.432 41.714 42.059 0.145 0.000 0.944 84 L HN 0.324 nan 8.230 nan 0.000 0.452 85 H N 0.203 119.329 119.070 0.092 0.000 2.319 85 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 85 H C -0.504 174.788 175.328 -0.060 0.000 1.097 85 H CA 1.156 57.213 56.048 0.015 0.000 1.285 85 H CB -1.071 28.693 29.762 0.002 0.000 1.368 85 H HN 0.292 nan 8.280 nan 0.000 0.495 86 P HA -0.199 nan 4.420 nan 0.000 0.215 86 P C 0.653 177.710 177.300 -0.405 0.000 1.153 86 P CA 1.447 64.318 63.100 -0.382 0.000 0.853 86 P CB -0.259 30.973 31.700 -0.780 0.000 0.788 87 W N -0.103 121.245 121.300 0.079 0.000 2.443 87 W HA -0.003 4.657 4.660 -0.001 0.000 0.296 87 W C 2.694 179.242 176.519 0.048 0.000 1.202 87 W CA 0.397 57.778 57.345 0.059 0.000 1.312 87 W CB -1.191 28.312 29.460 0.072 0.000 1.120 87 W HN -0.045 nan 8.180 nan 0.000 0.536 88 Q N 0.730 120.679 119.800 0.248 0.000 2.014 88 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 88 Q C 2.491 178.538 176.000 0.078 0.000 0.993 88 Q CA 2.001 57.887 55.803 0.139 0.000 0.850 88 Q CB -1.006 27.803 28.738 0.119 0.000 0.916 88 Q HN 0.328 nan 8.270 nan 0.000 0.417 89 A N 1.117 123.963 122.820 0.043 0.000 1.917 89 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 89 A C 2.085 179.674 177.584 0.008 0.000 1.182 89 A CA 1.510 53.555 52.037 0.013 0.000 0.633 89 A CB -0.830 18.160 19.000 -0.016 0.000 0.819 89 A HN 0.352 nan 8.150 nan 0.000 0.448 90 I N -1.036 119.536 120.570 0.004 0.000 2.179 90 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 90 I C 2.630 178.772 176.117 0.042 0.000 1.088 90 I CA 1.834 63.142 61.300 0.014 0.000 1.357 90 I CB -0.461 37.562 38.000 0.038 0.000 1.051 90 I HN 0.534 nan 8.210 nan 0.000 0.409 91 E N 0.987 121.228 120.200 0.069 0.000 2.017 91 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 91 E C 2.348 178.961 176.600 0.021 0.000 0.997 91 E CA 1.731 58.162 56.400 0.052 0.000 0.804 91 E CB 0.097 29.836 29.700 0.065 0.000 0.757 91 E HN 0.221 nan 8.360 nan 0.000 0.448 92 V N 1.510 121.435 119.914 0.019 0.000 2.277 92 V HA -0.371 3.748 4.120 -0.000 0.000 0.253 92 V C 2.449 178.539 176.094 -0.005 0.000 1.067 92 V CA 2.187 64.490 62.300 0.004 0.000 1.047 92 V CB -0.998 30.837 31.823 0.019 0.000 0.649 92 V HN 0.451 nan 8.190 nan 0.000 0.447 93 A N -1.235 121.586 122.820 0.001 0.000 1.855 93 A HA -0.293 4.026 4.320 -0.000 0.000 0.215 93 A C 2.174 179.747 177.584 -0.019 0.000 1.191 93 A CA 1.946 53.976 52.037 -0.012 0.000 0.613 93 A CB -0.649 18.346 19.000 -0.008 0.000 0.829 93 A HN 0.564 nan 8.150 nan 0.000 0.442 94 Q N -0.829 118.967 119.800 -0.007 0.000 2.242 94 Q HA -0.194 4.146 4.340 -0.000 0.000 0.211 94 Q C 1.676 177.666 176.000 -0.017 0.000 0.992 94 Q CA 1.630 57.429 55.803 -0.007 0.000 0.889 94 Q CB -0.348 28.395 28.738 0.008 0.000 0.913 94 Q HN 0.670 nan 8.270 nan 0.000 0.422 95 A N -0.920 121.886 122.820 -0.023 0.000 2.411 95 A HA 0.411 4.730 4.320 -0.000 0.000 0.251 95 A C 1.174 178.727 177.584 -0.051 0.000 1.317 95 A CA 0.482 52.499 52.037 -0.034 0.000 0.904 95 A CB -0.459 18.518 19.000 -0.037 0.000 0.993 95 A HN 0.447 nan 8.150 nan 0.000 0.504 96 G N -0.007 108.759 108.800 -0.057 0.000 2.166 96 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 96 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 96 G C 0.297 175.109 174.900 -0.146 0.000 0.986 96 G CA 0.600 45.647 45.100 -0.088 0.000 0.683 96 G HN 0.599 nan 8.290 nan 0.000 0.527 97 R N -0.213 120.213 120.500 -0.124 0.000 2.782 97 R HA 0.562 4.902 4.340 -0.000 0.000 0.258 97 R C 0.172 176.387 176.300 -0.143 0.000 1.055 97 R CA -0.959 55.039 56.100 -0.170 0.000 1.065 97 R CB 0.374 30.629 30.300 -0.075 0.000 1.172 97 R HN 0.351 nan 8.270 nan 0.000 0.510 98 H N -0.191 118.914 119.070 0.059 0.000 2.607 98 H HA 0.282 4.838 4.556 -0.000 0.000 0.367 98 H C -0.162 175.248 175.328 0.136 0.000 1.181 98 H CA -0.202 55.913 56.048 0.111 0.000 1.402 98 H CB 0.970 30.835 29.762 0.171 0.000 1.474 98 H HN 0.075 nan 8.280 nan 0.000 0.596 99 V N 2.446 122.545 119.914 0.308 0.000 2.531 99 V HA 0.178 4.298 4.120 -0.000 0.000 0.301 99 V C -0.123 176.153 176.094 0.303 0.000 1.034 99 V CA -0.800 61.636 62.300 0.225 0.000 0.865 99 V CB 1.964 33.862 31.823 0.124 0.000 0.995 99 V HN 0.419 nan 8.190 nan 0.000 0.424 100 V N 3.548 123.607 119.914 0.241 0.000 2.313 100 V HA 0.431 4.551 4.120 -0.000 0.000 0.278 100 V C 0.315 176.458 176.094 0.082 0.000 1.017 100 V CA -0.170 62.263 62.300 0.222 0.000 0.823 100 V CB 1.515 33.416 31.823 0.129 0.000 1.010 100 V HN 0.885 nan 8.190 nan 0.000 0.443 101 S N 4.011 119.738 115.700 0.044 0.000 2.508 101 S HA 0.419 4.889 4.470 -0.000 0.000 0.284 101 S C -0.036 174.494 174.600 -0.116 0.000 1.192 101 S CA -0.604 57.520 58.200 -0.126 0.000 1.070 101 S CB 1.015 64.148 63.200 -0.112 0.000 1.004 101 S HN 0.706 nan 8.310 nan 0.000 0.493 102 E N 2.360 122.425 120.200 -0.224 0.000 2.408 102 E HA 0.138 4.488 4.350 -0.000 0.000 0.259 102 E C -0.067 176.567 176.600 0.057 0.000 1.110 102 E CA -0.215 56.169 56.400 -0.027 0.000 0.929 102 E CB 0.567 30.293 29.700 0.043 0.000 0.971 102 E HN 0.669 nan 8.360 nan 0.000 0.438 103 K N 2.276 122.724 120.400 0.079 0.000 2.258 103 K HA 0.300 4.620 4.320 -0.000 0.000 0.264 103 K C -2.404 174.302 176.600 0.177 0.000 1.007 103 K CA -1.547 54.785 56.287 0.075 0.000 0.941 103 K CB -0.676 31.765 32.500 -0.098 0.000 0.966 103 K HN 0.112 nan 8.250 nan 0.000 0.480 104 P HA 0.030 nan 4.420 nan 0.000 0.274 104 P C 0.539 177.953 177.300 0.190 0.000 1.237 104 P CA -0.450 62.713 63.100 0.105 0.000 0.793 104 P CB 0.670 32.427 31.700 0.095 0.000 0.977 105 M N -0.104 119.578 119.600 0.136 0.000 2.374 105 M HA 0.173 4.653 4.480 -0.000 0.000 0.264 105 M C 0.484 176.868 176.300 0.139 0.000 1.067 105 M CA 1.366 56.759 55.300 0.155 0.000 1.103 105 M CB -0.253 32.383 32.600 0.061 0.000 1.402 105 M HN 0.283 nan 8.290 nan 0.000 0.444 106 A N 0.172 123.041 122.820 0.081 0.000 2.601 106 A HA 0.544 4.864 4.320 -0.000 0.000 0.291 106 A C 0.364 177.985 177.584 0.063 0.000 1.075 106 A CA -0.138 51.916 52.037 0.028 0.000 0.671 106 A CB 0.619 19.605 19.000 -0.023 0.000 1.277 106 A HN 0.344 nan 8.150 nan 0.000 0.417 107 T N -1.799 112.800 114.554 0.075 0.000 3.023 107 T HA 0.342 4.692 4.350 -0.000 0.000 0.253 107 T C 0.514 175.292 174.700 0.130 0.000 1.038 107 T CA 0.181 62.358 62.100 0.129 0.000 0.962 107 T CB -0.117 68.845 68.868 0.157 0.000 1.018 107 T HN 0.603 nan 8.240 nan 0.000 0.521 108 R N -0.160 120.399 120.500 0.098 0.000 2.621 108 R HA 0.328 4.668 4.340 -0.000 0.000 0.292 108 R C 0.228 176.613 176.300 0.142 0.000 0.969 108 R CA -0.944 55.225 56.100 0.115 0.000 0.887 108 R CB 1.598 31.949 30.300 0.086 0.000 1.180 108 R HN 0.257 nan 8.270 nan 0.000 0.450 109 W N 4.053 125.334 121.300 -0.032 0.000 2.318 109 W HA -0.253 4.407 4.660 -0.001 0.000 0.313 109 W C 1.063 177.551 176.519 -0.050 0.000 1.221 109 W CA 1.861 59.179 57.345 -0.045 0.000 1.266 109 W CB 0.308 29.740 29.460 -0.047 0.000 1.150 109 W HN 0.755 nan 8.180 nan 0.000 0.496 110 E N 0.164 120.321 120.200 -0.072 0.000 2.106 110 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 110 E C 1.654 178.107 176.600 -0.246 0.000 0.984 110 E CA 1.692 57.954 56.400 -0.230 0.000 0.806 110 E CB -0.157 29.506 29.700 -0.062 0.000 0.750 110 E HN 0.186 nan 8.360 nan 0.000 0.458 111 D N -0.514 119.777 120.400 -0.182 0.000 2.149 111 D HA -0.090 4.549 4.640 -0.000 0.000 0.201 111 D C 1.833 177.931 176.300 -0.337 0.000 0.972 111 D CA 1.095 54.902 54.000 -0.322 0.000 0.835 111 D CB -0.693 39.901 40.800 -0.342 0.000 0.966 111 D HN 0.306 nan 8.370 nan 0.000 0.476 112 G N 1.404 110.055 108.800 -0.247 0.000 2.513 112 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 112 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 112 G C 1.602 176.307 174.900 -0.325 0.000 1.160 112 G CA 1.042 46.007 45.100 -0.226 0.000 0.767 112 G HN 0.293 nan 8.290 nan 0.000 0.571 113 K N -0.156 119.952 120.400 -0.487 0.000 2.057 113 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 113 K C 2.559 178.977 176.600 -0.303 0.000 1.050 113 K CA 0.922 56.931 56.287 -0.464 0.000 0.935 113 K CB -0.159 31.974 32.500 -0.612 0.000 0.715 113 K HN 0.243 nan 8.250 nan 0.000 0.439 114 R N 1.266 121.592 120.500 -0.291 0.000 2.096 114 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 114 R C 2.191 178.358 176.300 -0.222 0.000 1.127 114 R CA 1.385 57.346 56.100 -0.231 0.000 0.968 114 R CB -0.138 30.022 30.300 -0.233 0.000 0.861 114 R HN 0.133 nan 8.270 nan 0.000 0.440 115 M N -0.067 119.376 119.600 -0.262 0.000 2.080 115 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 115 M C 2.249 178.466 176.300 -0.138 0.000 1.068 115 M CA 1.744 56.923 55.300 -0.202 0.000 1.109 115 M CB -0.168 32.320 32.600 -0.186 0.000 1.342 115 M HN 0.046 nan 8.290 nan 0.000 0.405 116 V N 0.154 119.982 119.914 -0.144 0.000 2.358 116 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 116 V C 2.325 178.360 176.094 -0.098 0.000 1.047 116 V CA 1.689 63.921 62.300 -0.113 0.000 1.035 116 V CB -0.719 31.031 31.823 -0.121 0.000 0.658 116 V HN 0.442 nan 8.190 nan 0.000 0.452 117 K N -0.010 120.323 120.400 -0.111 0.000 2.063 117 K HA -0.200 4.119 4.320 -0.000 0.000 0.208 117 K C 2.220 178.781 176.600 -0.065 0.000 1.048 117 K CA 1.634 57.870 56.287 -0.086 0.000 0.928 117 K CB -0.289 32.154 32.500 -0.094 0.000 0.713 117 K HN 0.460 nan 8.250 nan 0.000 0.442 118 A N 0.628 123.407 122.820 -0.069 0.000 1.898 118 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 118 A C 2.400 179.962 177.584 -0.037 0.000 1.181 118 A CA 1.527 53.536 52.037 -0.047 0.000 0.620 118 A CB -0.895 18.078 19.000 -0.044 0.000 0.819 118 A HN 0.525 nan 8.150 nan 0.000 0.442 119 C N -0.220 119.056 119.300 -0.041 0.000 2.410 119 C HA -0.101 4.359 4.460 -0.000 0.000 0.281 119 C C 2.267 177.242 174.990 -0.025 0.000 1.318 119 C CA 1.055 60.057 59.018 -0.025 0.000 1.776 119 C CB -1.155 26.570 27.740 -0.025 0.000 1.942 119 C HN 0.570 nan 8.230 nan 0.000 0.508 120 D N 0.285 120.663 120.400 -0.036 0.000 2.110 120 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 120 D C 2.057 178.342 176.300 -0.024 0.000 0.975 120 D CA 1.157 55.138 54.000 -0.032 0.000 0.839 120 D CB -0.601 40.175 40.800 -0.040 0.000 0.996 120 D HN 0.600 nan 8.370 nan 0.000 0.464 121 E N 0.774 120.959 120.200 -0.026 0.000 2.114 121 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 121 E C 1.649 178.239 176.600 -0.017 0.000 1.008 121 E CA 1.679 58.067 56.400 -0.020 0.000 0.810 121 E CB -0.046 29.641 29.700 -0.021 0.000 0.739 121 E HN 0.174 nan 8.360 nan 0.000 0.456 122 A N -0.477 122.333 122.820 -0.017 0.000 2.178 122 A HA 0.299 4.619 4.320 -0.000 0.000 0.211 122 A C 1.774 179.350 177.584 -0.014 0.000 1.157 122 A CA 0.805 52.831 52.037 -0.018 0.000 0.780 122 A CB -0.418 18.569 19.000 -0.021 0.000 0.828 122 A HN 0.561 nan 8.150 nan 0.000 0.476 123 G N -1.059 107.738 108.800 -0.006 0.000 2.176 123 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.252 123 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.252 123 G C 0.080 175.004 174.900 0.039 0.000 1.024 123 G CA 0.370 45.474 45.100 0.008 0.000 0.755 123 G HN 0.823 nan 8.290 nan 0.000 0.507 124 V N -0.222 119.721 119.914 0.048 0.000 2.732 124 V HA 0.706 4.826 4.120 -0.000 0.000 0.310 124 V C 0.912 177.114 176.094 0.180 0.000 1.053 124 V CA -1.362 61.027 62.300 0.148 0.000 0.957 124 V CB 1.756 33.617 31.823 0.064 0.000 1.018 124 V HN 0.304 nan 8.190 nan 0.000 0.452 125 R N 1.975 122.673 120.500 0.330 0.000 2.643 125 R HA 0.428 4.768 4.340 -0.000 0.000 0.270 125 R C -0.694 175.581 176.300 -0.041 0.000 1.061 125 R CA -0.452 55.617 56.100 -0.053 0.000 1.107 125 R CB 0.077 30.211 30.300 -0.277 0.000 0.999 125 R HN 0.496 nan 8.270 nan 0.000 0.460 126 L N 4.253 125.329 121.223 -0.245 0.000 2.442 126 L HA 0.455 4.795 4.340 -0.000 0.000 0.261 126 L C -1.490 175.223 176.870 -0.262 0.000 1.000 126 L CA -0.175 54.586 54.840 -0.132 0.000 0.882 126 L CB 0.356 42.367 42.059 -0.081 0.000 1.207 126 L HN 0.434 nan 8.230 nan 0.000 0.443 127 F N 3.676 123.642 119.950 0.026 0.000 2.371 127 F HA 0.679 5.206 4.527 -0.000 0.000 0.329 127 F C 0.346 176.179 175.800 0.055 0.000 1.107 127 F CA -0.518 57.511 58.000 0.049 0.000 1.137 127 F CB 1.599 40.641 39.000 0.070 0.000 1.214 127 F HN 0.083 nan 8.300 nan 0.000 0.536 128 V N 2.680 122.741 119.914 0.245 0.000 2.577 128 V HA 0.266 4.385 4.120 -0.000 0.000 0.303 128 V C -0.734 175.374 176.094 0.022 0.000 1.042 128 V CA -0.999 61.359 62.300 0.095 0.000 0.872 128 V CB 2.008 33.852 31.823 0.036 0.000 0.998 128 V HN 0.472 nan 8.190 nan 0.000 0.423 129 V N 5.005 124.820 119.914 -0.166 0.000 2.397 129 V HA 0.264 4.384 4.120 -0.000 0.000 0.262 129 V C 0.270 176.091 176.094 -0.454 0.000 1.047 129 V CA -0.109 61.812 62.300 -0.633 0.000 1.003 129 V CB 0.726 32.240 31.823 -0.515 0.000 1.037 129 V HN 0.768 nan 8.190 nan 0.000 0.480 130 K N 4.098 124.216 120.400 -0.469 0.000 2.679 130 K HA 0.237 4.557 4.320 -0.000 0.000 0.188 130 K C 1.377 177.829 176.600 -0.246 0.000 1.055 130 K CA -0.289 55.853 56.287 -0.242 0.000 1.006 130 K CB 0.880 33.267 32.500 -0.189 0.000 1.317 130 K HN 0.699 nan 8.250 nan 0.000 0.584 131 Q N 0.358 119.955 119.800 -0.339 0.000 2.170 131 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 131 Q C 0.398 176.307 176.000 -0.152 0.000 0.976 131 Q CA 1.515 57.157 55.803 -0.269 0.000 0.858 131 Q CB -0.081 28.403 28.738 -0.424 0.000 0.907 131 Q HN 0.269 nan 8.270 nan 0.000 0.433 132 N N 1.269 119.874 118.700 -0.157 0.000 2.443 132 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 132 N C 1.408 176.842 175.510 -0.127 0.000 1.037 132 N CA 0.769 53.735 53.050 -0.140 0.000 0.896 132 N CB -0.152 38.231 38.487 -0.174 0.000 0.959 132 N HN 0.357 nan 8.380 nan 0.000 0.442 133 R N -0.103 120.244 120.500 -0.256 0.000 2.235 133 R HA 0.118 4.458 4.340 -0.000 0.000 0.213 133 R C 1.278 177.549 176.300 -0.048 0.000 1.059 133 R CA 0.503 56.336 56.100 -0.445 0.000 0.997 133 R CB 0.197 29.962 30.300 -0.892 0.000 0.884 133 R HN 0.113 nan 8.270 nan 0.000 0.462 134 R N 0.372 120.871 120.500 -0.002 0.000 2.200 134 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 134 R C 0.092 176.453 176.300 0.101 0.000 1.033 134 R CA 0.105 56.249 56.100 0.073 0.000 1.000 134 R CB -0.766 29.573 30.300 0.066 0.000 0.906 134 R HN 0.100 nan 8.270 nan 0.000 0.462 135 N N 1.856 120.609 118.700 0.088 0.000 2.223 135 N HA -0.094 4.646 4.740 -0.000 0.000 0.271 135 N C 1.090 176.682 175.510 0.136 0.000 1.315 135 N CA 0.660 53.775 53.050 0.108 0.000 0.835 135 N CB 0.574 39.129 38.487 0.113 0.000 1.066 135 N HN 0.162 nan 8.380 nan 0.000 0.486 136 A N 2.860 125.750 122.820 0.116 0.000 1.940 136 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 136 A C 2.228 179.883 177.584 0.118 0.000 1.190 136 A CA 2.555 54.658 52.037 0.109 0.000 0.647 136 A CB -1.225 17.828 19.000 0.087 0.000 0.821 136 A HN 0.798 nan 8.150 nan 0.000 0.457 137 T N -1.571 113.054 114.554 0.119 0.000 2.708 137 T HA -0.083 4.266 4.350 -0.000 0.000 0.266 137 T C 1.851 176.660 174.700 0.182 0.000 1.037 137 T CA 1.427 63.603 62.100 0.126 0.000 1.146 137 T CB -0.680 68.261 68.868 0.121 0.000 0.865 137 T HN 0.326 nan 8.240 nan 0.000 0.435 138 L N 0.532 121.878 121.223 0.205 0.000 2.079 138 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 138 L C 3.385 180.401 176.870 0.243 0.000 1.081 138 L CA 1.396 56.390 54.840 0.257 0.000 0.752 138 L CB -0.722 41.548 42.059 0.352 0.000 0.896 138 L HN 0.297 nan 8.230 nan 0.000 0.433 139 Q N 0.075 120.022 119.800 0.245 0.000 2.061 139 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 139 Q C 2.407 178.496 176.000 0.149 0.000 0.984 139 Q CA 1.516 57.443 55.803 0.208 0.000 0.846 139 Q CB -0.384 28.466 28.738 0.187 0.000 0.902 139 Q HN 0.543 nan 8.270 nan 0.000 0.421 140 L N -0.036 121.283 121.223 0.159 0.000 2.127 140 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 140 L C 2.404 179.470 176.870 0.327 0.000 1.089 140 L CA 0.752 55.710 54.840 0.197 0.000 0.757 140 L CB -0.375 41.752 42.059 0.113 0.000 0.899 140 L HN 0.052 nan 8.230 nan 0.000 0.434 141 V N -0.442 119.655 119.914 0.305 0.000 2.379 141 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 141 V C 2.482 178.637 176.094 0.101 0.000 1.044 141 V CA 1.620 64.091 62.300 0.284 0.000 1.036 141 V CB -0.360 31.628 31.823 0.276 0.000 0.664 141 V HN 0.346 nan 8.190 nan 0.000 0.453 142 K N 0.975 121.360 120.400 -0.026 0.000 2.009 142 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 142 K C 2.091 178.633 176.600 -0.097 0.000 1.049 142 K CA 1.809 57.978 56.287 -0.197 0.000 0.929 142 K CB -0.343 31.951 32.500 -0.343 0.000 0.714 142 K HN 0.370 nan 8.250 nan 0.000 0.440 143 K N -0.340 120.044 120.400 -0.027 0.000 2.063 143 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 143 K C 2.137 178.682 176.600 -0.092 0.000 1.048 143 K CA 1.346 57.609 56.287 -0.039 0.000 0.928 143 K CB -0.304 32.194 32.500 -0.005 0.000 0.713 143 K HN 0.267 nan 8.250 nan 0.000 0.442 144 A N 1.318 124.084 122.820 -0.090 0.000 1.940 144 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 144 A C 2.113 179.654 177.584 -0.071 0.000 1.176 144 A CA 1.449 53.340 52.037 -0.244 0.000 0.631 144 A CB -0.610 18.135 19.000 -0.425 0.000 0.814 144 A HN 0.202 nan 8.150 nan 0.000 0.446 145 I N -0.763 119.852 120.570 0.075 0.000 2.252 145 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 145 I C 2.475 178.568 176.117 -0.041 0.000 1.102 145 I CA 1.528 62.871 61.300 0.071 0.000 1.385 145 I CB -0.379 37.562 38.000 -0.098 0.000 1.064 145 I HN 0.384 nan 8.210 nan 0.000 0.414 146 E N 0.441 120.595 120.200 -0.076 0.000 2.106 146 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 146 E C 2.080 178.641 176.600 -0.066 0.000 0.984 146 E CA 0.879 57.234 56.400 -0.074 0.000 0.806 146 E CB -0.072 29.586 29.700 -0.069 0.000 0.750 146 E HN 0.494 nan 8.360 nan 0.000 0.458 147 Q N -0.617 119.131 119.800 -0.087 0.000 2.500 147 Q HA -0.045 4.294 4.340 -0.000 0.000 0.213 147 Q C 1.035 176.979 176.000 -0.095 0.000 0.974 147 Q CA 0.690 56.435 55.803 -0.096 0.000 0.918 147 Q CB 0.233 28.869 28.738 -0.170 0.000 0.980 147 Q HN 0.444 nan 8.270 nan 0.000 0.505 148 G N 0.628 109.381 108.800 -0.079 0.000 2.148 148 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.254 148 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.254 148 G C 0.654 175.510 174.900 -0.072 0.000 0.981 148 G CA 0.426 45.489 45.100 -0.063 0.000 0.670 148 G HN 0.360 nan 8.290 nan 0.000 0.528 149 R N -1.024 119.387 120.500 -0.149 0.000 2.237 149 R HA 0.150 4.490 4.340 -0.000 0.000 0.219 149 R C 1.805 178.034 176.300 -0.118 0.000 1.080 149 R CA 1.157 57.099 56.100 -0.264 0.000 0.995 149 R CB -0.218 29.649 30.300 -0.722 0.000 0.875 149 R HN 0.480 nan 8.270 nan 0.000 0.462 150 F N 0.281 120.197 119.950 -0.057 0.000 2.569 150 F HA 0.180 4.707 4.527 -0.000 0.000 0.295 150 F C 1.829 177.527 175.800 -0.170 0.000 1.115 150 F CA 0.679 58.631 58.000 -0.080 0.000 1.450 150 F CB -0.015 38.882 39.000 -0.172 0.000 1.107 150 F HN 0.154 nan 8.300 nan 0.000 0.563 151 G N 0.693 109.496 108.800 0.004 0.000 2.601 151 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.261 151 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.261 151 G C -0.120 174.672 174.900 -0.179 0.000 1.289 151 G CA -0.253 44.801 45.100 -0.077 0.000 0.920 151 G HN 0.392 nan 8.290 nan 0.000 0.571 152 R N -0.181 120.169 120.500 -0.249 0.000 2.502 152 R HA 0.370 4.710 4.340 -0.000 0.000 0.292 152 R C 0.695 176.578 176.300 -0.696 0.000 0.998 152 R CA 0.155 56.027 56.100 -0.380 0.000 1.056 152 R CB -0.129 30.042 30.300 -0.214 0.000 0.939 152 R HN 0.432 nan 8.270 nan 0.000 0.411 153 I N 5.920 126.132 120.570 -0.597 0.000 2.428 153 I HA 0.075 4.244 4.170 -0.000 0.000 0.289 153 I C -0.059 175.820 176.117 -0.396 0.000 1.019 153 I CA -0.222 60.718 61.300 -0.600 0.000 1.351 153 I CB 0.962 38.586 38.000 -0.627 0.000 1.412 153 I HN 0.799 nan 8.210 nan 0.000 0.513 154 Y N 4.413 124.629 120.300 -0.140 0.000 2.609 154 Y HA 0.323 4.873 4.550 -0.000 0.000 0.281 154 Y C 0.408 176.283 175.900 -0.041 0.000 1.132 154 Y CA -0.387 57.678 58.100 -0.060 0.000 1.264 154 Y CB 0.207 38.647 38.460 -0.034 0.000 1.325 154 Y HN 0.485 nan 8.280 nan 0.000 0.514 155 M N 0.187 119.834 119.600 0.078 0.000 2.371 155 M HA 0.688 5.167 4.480 -0.000 0.000 0.287 155 M C -2.346 173.934 176.300 -0.033 0.000 1.149 155 M CA -0.761 54.577 55.300 0.064 0.000 0.929 155 M CB 2.046 34.700 32.600 0.090 0.000 1.683 155 M HN -0.200 nan 8.290 nan 0.000 0.470 156 V N 3.284 123.205 119.914 0.012 0.000 2.623 156 V HA 0.793 4.913 4.120 -0.000 0.000 0.304 156 V C -0.867 175.299 176.094 0.120 0.000 1.054 156 V CA -0.530 61.764 62.300 -0.011 0.000 0.882 156 V CB 2.248 33.980 31.823 -0.152 0.000 1.002 156 V HN 0.906 nan 8.190 nan 0.000 0.424 157 T N 3.480 118.083 114.554 0.082 0.000 2.881 157 T HA 0.669 5.018 4.350 -0.000 0.000 0.290 157 T C -0.681 174.058 174.700 0.065 0.000 1.000 157 T CA -0.561 61.595 62.100 0.093 0.000 0.978 157 T CB 1.927 70.833 68.868 0.063 0.000 0.997 157 T HN 0.354 nan 8.240 nan 0.000 0.443 158 V N 3.975 123.928 119.914 0.064 0.000 2.448 158 V HA 0.536 4.655 4.120 -0.000 0.000 0.295 158 V C -0.661 175.350 176.094 -0.138 0.000 1.025 158 V CA -0.955 61.351 62.300 0.010 0.000 0.859 158 V CB 1.745 33.623 31.823 0.092 0.000 0.988 158 V HN 0.775 nan 8.190 nan 0.000 0.431 159 N N 3.085 121.594 118.700 -0.318 0.000 2.372 159 N HA 0.566 5.306 4.740 -0.000 0.000 0.285 159 N C -0.955 174.021 175.510 -0.891 0.000 1.008 159 N CA -0.338 52.270 53.050 -0.737 0.000 0.880 159 N CB 2.359 40.211 38.487 -1.058 0.000 1.239 159 N HN 0.373 nan 8.380 nan 0.000 0.484 160 V N 3.449 122.814 119.914 -0.915 0.000 2.289 160 V HA 0.407 4.526 4.120 -0.000 0.000 0.272 160 V C -1.031 174.752 176.094 -0.518 0.000 1.026 160 V CA -0.565 61.146 62.300 -0.982 0.000 0.807 160 V CB -0.245 30.902 31.823 -1.126 0.000 1.044 160 V HN 0.396 nan 8.190 nan 0.000 0.443 161 F N 3.574 123.315 119.950 -0.348 0.000 2.359 161 F HA 0.637 5.164 4.527 -0.001 0.000 0.370 161 F C -0.317 175.594 175.800 0.185 0.000 1.077 161 F CA -1.481 56.470 58.000 -0.080 0.000 1.136 161 F CB 0.788 39.778 39.000 -0.017 0.000 1.387 161 F HN 0.370 nan 8.300 nan 0.000 0.468 162 W N 0.455 121.804 121.300 0.082 0.000 3.164 162 W HA 0.689 5.349 4.660 -0.000 0.000 0.325 162 W C -0.538 175.973 176.519 -0.014 0.000 1.228 162 W CA -1.333 56.014 57.345 0.002 0.000 1.024 162 W CB 1.153 30.587 29.460 -0.045 0.000 1.534 162 W HN -0.055 nan 8.180 nan 0.000 0.614 163 T N 3.140 117.796 114.554 0.170 0.000 2.937 163 T HA 0.491 4.841 4.350 -0.000 0.000 0.297 163 T C -0.632 174.039 174.700 -0.049 0.000 0.991 163 T CA -0.814 61.316 62.100 0.049 0.000 0.990 163 T CB 1.414 70.281 68.868 -0.003 0.000 0.991 163 T HN -0.005 nan 8.240 nan 0.000 0.440 164 R N 3.632 124.102 120.500 -0.050 0.000 2.451 164 R HA 0.486 4.826 4.340 -0.000 0.000 0.307 164 R C -2.893 173.421 176.300 0.023 0.000 0.965 164 R CA -2.171 53.804 56.100 -0.209 0.000 0.865 164 R CB 1.956 31.967 30.300 -0.482 0.000 1.174 164 R HN 0.404 nan 8.270 nan 0.000 0.455 165 P HA 0.162 nan 4.420 nan 0.000 0.280 165 P C 0.254 177.706 177.300 0.254 0.000 1.272 165 P CA -0.498 62.683 63.100 0.136 0.000 0.819 165 P CB 1.102 32.851 31.700 0.082 0.000 1.122 166 Q N 0.728 120.667 119.800 0.232 0.000 2.248 166 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 166 Q C 1.668 177.802 176.000 0.224 0.000 0.984 166 Q CA 2.039 57.999 55.803 0.261 0.000 0.875 166 Q CB -0.434 28.379 28.738 0.125 0.000 0.910 166 Q HN 0.432 nan 8.270 nan 0.000 0.433 167 E N -1.039 119.247 120.200 0.143 0.000 2.107 167 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 167 E C 1.901 178.531 176.600 0.050 0.000 0.982 167 E CA 1.112 57.560 56.400 0.079 0.000 0.809 167 E CB -1.038 28.692 29.700 0.051 0.000 0.756 167 E HN 0.639 nan 8.360 nan 0.000 0.459 168 Y N 1.561 121.807 120.300 -0.090 0.000 2.114 168 Y HA -0.347 4.203 4.550 -0.000 0.000 0.282 168 Y C 1.950 177.675 175.900 -0.292 0.000 1.165 168 Y CA 2.015 59.976 58.100 -0.232 0.000 1.148 168 Y CB -0.498 37.744 38.460 -0.362 0.000 0.972 168 Y HN -0.087 nan 8.280 nan 0.000 0.504 169 Y N 0.319 120.643 120.300 0.041 0.000 2.314 169 Y HA -0.149 4.401 4.550 -0.000 0.000 0.293 169 Y C 2.182 177.968 175.900 -0.188 0.000 1.129 169 Y CA 1.283 59.311 58.100 -0.120 0.000 1.201 169 Y CB -0.419 38.047 38.460 0.010 0.000 0.999 169 Y HN 0.177 nan 8.280 nan 0.000 0.541 170 D N -0.089 120.327 120.400 0.026 0.000 2.264 170 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 170 D C 2.227 178.483 176.300 -0.073 0.000 0.966 170 D CA 1.041 55.034 54.000 -0.012 0.000 0.864 170 D CB -0.395 40.414 40.800 0.016 0.000 0.933 170 D HN 0.321 nan 8.370 nan 0.000 0.499 171 A N 0.372 123.108 122.820 -0.140 0.000 2.042 171 A HA 0.110 4.429 4.320 -0.000 0.000 0.222 171 A C 1.154 178.657 177.584 -0.135 0.000 1.167 171 A CA 1.746 53.690 52.037 -0.155 0.000 0.649 171 A CB -0.070 18.797 19.000 -0.223 0.000 0.809 171 A HN 0.288 nan 8.150 nan 0.000 0.457 172 A N -3.135 119.576 122.820 -0.182 0.000 2.589 172 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 172 A C 0.498 178.023 177.584 -0.098 0.000 1.062 172 A CA -0.242 51.745 52.037 -0.084 0.000 0.686 172 A CB 0.452 19.480 19.000 0.047 0.000 1.282 172 A HN 0.138 nan 8.150 nan 0.000 0.404 173 R N 0.743 121.255 120.500 0.020 0.000 2.170 173 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 173 R C 1.658 178.009 176.300 0.086 0.000 1.145 173 R CA 2.598 58.723 56.100 0.041 0.000 0.984 173 R CB -0.117 30.218 30.300 0.058 0.000 0.869 173 R HN 0.899 nan 8.270 nan 0.000 0.455 174 W N 0.860 122.152 121.300 -0.014 0.000 2.584 174 W HA 0.057 4.716 4.660 -0.001 0.000 0.264 174 W C -0.157 176.452 176.519 0.150 0.000 1.264 174 W CA -0.313 57.059 57.345 0.044 0.000 1.306 174 W CB -0.334 29.085 29.460 -0.069 0.000 1.110 174 W HN -0.165 nan 8.180 nan 0.000 0.606 175 R N 0.877 121.023 120.500 -0.590 0.000 2.590 175 R HA 0.242 4.582 4.340 -0.000 0.000 0.274 175 R C 1.445 177.688 176.300 -0.094 0.000 1.061 175 R CA 1.151 56.869 56.100 -0.638 0.000 1.081 175 R CB 0.273 30.163 30.300 -0.683 0.000 0.984 175 R HN 0.305 nan 8.270 nan 0.000 0.448 176 G N 1.820 110.636 108.800 0.027 0.000 2.189 176 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.267 176 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.267 176 G C -0.019 174.814 174.900 -0.113 0.000 0.975 176 G CA 0.288 45.380 45.100 -0.013 0.000 0.644 176 G HN 0.498 nan 8.290 nan 0.000 0.537 177 K N -0.840 119.583 120.400 0.038 0.000 2.144 177 K HA 0.371 4.691 4.320 -0.000 0.000 0.270 177 K C 1.078 177.708 176.600 0.050 0.000 1.005 177 K CA -0.739 55.569 56.287 0.035 0.000 0.932 177 K CB 0.689 33.356 32.500 0.278 0.000 1.021 177 K HN 0.232 nan 8.250 nan 0.000 0.462 178 W N 1.171 122.505 121.300 0.057 0.000 2.333 178 W HA -0.204 4.456 4.660 0.000 0.000 0.316 178 W C 2.058 178.559 176.519 -0.030 0.000 1.215 178 W CA 0.944 58.305 57.345 0.026 0.000 1.278 178 W CB -0.007 29.439 29.460 -0.023 0.000 1.154 178 W HN 0.758 nan 8.180 nan 0.000 0.486 179 E N -1.018 119.195 120.200 0.022 0.000 2.153 179 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 179 E C 1.506 177.868 176.600 -0.396 0.000 0.988 179 E CA 1.521 57.682 56.400 -0.399 0.000 0.811 179 E CB -0.328 28.793 29.700 -0.966 0.000 0.746 179 E HN 0.431 nan 8.360 nan 0.000 0.466 180 W N -1.158 120.304 121.300 0.272 0.000 2.901 180 W HA 0.180 4.840 4.660 -0.000 0.000 0.281 180 W C 1.666 178.421 176.519 0.393 0.000 1.167 180 W CA -0.328 57.190 57.345 0.289 0.000 1.506 180 W CB 0.725 30.404 29.460 0.365 0.000 0.985 180 W HN 0.033 nan 8.180 nan 0.000 0.590 181 D N -2.029 118.702 120.400 0.552 0.000 2.618 181 D HA 0.213 4.853 4.640 -0.000 0.000 0.278 181 D C 1.302 177.821 176.300 0.364 0.000 1.203 181 D CA 1.930 56.245 54.000 0.526 0.000 1.073 181 D CB 0.122 41.150 40.800 0.380 0.000 1.632 181 D HN -0.025 nan 8.370 nan 0.000 0.473 182 G N -0.153 108.830 108.800 0.305 0.000 2.750 182 G HA2 0.189 4.149 3.960 -0.000 0.000 0.228 182 G HA3 0.189 4.149 3.960 -0.000 0.000 0.228 182 G C 0.477 175.503 174.900 0.210 0.000 1.367 182 G CA -0.093 45.209 45.100 0.338 0.000 0.871 182 G HN 0.674 nan 8.290 nan 0.000 0.560 183 G N -2.343 106.632 108.800 0.292 0.000 2.828 183 G HA2 0.750 4.710 3.960 -0.000 0.000 0.244 183 G HA3 0.750 4.710 3.960 -0.000 0.000 0.244 183 G C 1.488 176.560 174.900 0.288 0.000 1.365 183 G CA 1.155 46.359 45.100 0.173 0.000 1.041 183 G HN 2.040 nan 8.290 nan 0.000 0.560 184 A N -1.003 121.955 122.820 0.229 0.000 1.971 184 A HA -0.098 4.221 4.320 -0.000 0.000 0.222 184 A C 2.080 179.734 177.584 0.117 0.000 1.182 184 A CA 2.066 54.194 52.037 0.152 0.000 0.649 184 A CB -0.658 18.380 19.000 0.064 0.000 0.818 184 A HN 0.471 nan 8.150 nan 0.000 0.458 185 F N -1.427 118.654 119.950 0.218 0.000 2.163 185 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 185 F C 2.435 178.301 175.800 0.110 0.000 1.094 185 F CA 1.654 59.752 58.000 0.163 0.000 1.290 185 F CB -0.121 38.999 39.000 0.199 0.000 1.017 185 F HN 0.273 nan 8.300 nan 0.000 0.483 186 M N -0.807 119.013 119.600 0.367 0.000 2.509 186 M HA -0.007 4.473 4.480 -0.000 0.000 0.250 186 M C 1.517 177.943 176.300 0.209 0.000 1.132 186 M CA 0.807 56.232 55.300 0.207 0.000 1.080 186 M CB 0.019 32.745 32.600 0.210 0.000 1.408 186 M HN 0.063 nan 8.290 nan 0.000 0.484 187 N N -0.137 118.710 118.700 0.245 0.000 2.652 187 N HA -0.019 4.720 4.740 -0.000 0.000 0.226 187 N C 1.353 177.007 175.510 0.240 0.000 1.023 187 N CA 1.199 54.399 53.050 0.250 0.000 1.126 187 N CB -0.148 38.511 38.487 0.287 0.000 1.476 187 N HN 0.220 nan 8.380 nan 0.000 0.537 188 Q N 0.714 120.651 119.800 0.230 0.000 2.046 188 Q HA 0.242 4.582 4.340 -0.000 0.000 0.200 188 Q C 1.583 177.701 176.000 0.197 0.000 0.975 188 Q CA 1.995 57.964 55.803 0.276 0.000 0.836 188 Q CB -0.423 28.476 28.738 0.267 0.000 0.896 188 Q HN 0.507 nan 8.270 nan 0.000 0.428 189 A N 0.242 123.067 122.820 0.008 0.000 2.251 189 A HA 0.051 4.371 4.320 -0.000 0.000 0.209 189 A C 1.896 179.572 177.584 0.154 0.000 1.187 189 A CA 0.648 52.662 52.037 -0.038 0.000 0.823 189 A CB -0.492 18.298 19.000 -0.349 0.000 0.846 189 A HN 0.368 nan 8.150 nan 0.000 0.486 190 S N -0.098 115.676 115.700 0.124 0.000 2.400 190 S HA -0.251 4.219 4.470 -0.000 0.000 0.232 190 S C 1.685 176.276 174.600 -0.014 0.000 1.025 190 S CA 1.398 59.623 58.200 0.042 0.000 0.993 190 S CB -0.928 62.254 63.200 -0.030 0.000 0.808 190 S HN 0.728 nan 8.310 nan 0.000 0.478 191 H N 0.126 119.246 119.070 0.083 0.000 2.421 191 H HA -0.031 4.525 4.556 -0.000 0.000 0.298 191 H C 1.747 176.967 175.328 -0.179 0.000 1.087 191 H CA 1.780 57.779 56.048 -0.081 0.000 1.330 191 H CB -0.350 29.312 29.762 -0.167 0.000 1.388 191 H HN 0.608 nan 8.280 nan 0.000 0.526 192 Y N 0.089 120.458 120.300 0.115 0.000 2.243 192 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 192 Y C 2.824 178.771 175.900 0.077 0.000 1.124 192 Y CA 0.400 58.536 58.100 0.060 0.000 1.159 192 Y CB -0.450 37.974 38.460 -0.060 0.000 1.008 192 Y HN -0.127 nan 8.280 nan 0.000 0.527 193 V N 0.494 120.527 119.914 0.200 0.000 2.324 193 V HA -0.345 3.774 4.120 -0.000 0.000 0.250 193 V C 1.991 178.162 176.094 0.128 0.000 1.060 193 V CA 2.273 64.667 62.300 0.157 0.000 1.042 193 V CB -0.679 31.227 31.823 0.139 0.000 0.650 193 V HN 0.389 nan 8.190 nan 0.000 0.450 194 D N 0.117 120.573 120.400 0.093 0.000 2.172 194 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 194 D C 1.921 178.344 176.300 0.205 0.000 0.999 194 D CA 1.559 55.615 54.000 0.093 0.000 0.856 194 D CB -0.243 40.558 40.800 0.002 0.000 0.934 194 D HN 0.461 nan 8.370 nan 0.000 0.453 195 L N -0.355 121.000 121.223 0.221 0.000 2.131 195 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 195 L C 2.575 179.633 176.870 0.313 0.000 1.092 195 L CA 0.530 55.559 54.840 0.316 0.000 0.759 195 L CB -0.519 41.689 42.059 0.249 0.000 0.903 195 L HN 0.175 nan 8.230 nan 0.000 0.435 196 L N -0.195 121.212 121.223 0.307 0.000 1.989 196 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 196 L C 2.276 179.429 176.870 0.471 0.000 1.071 196 L CA 1.778 56.884 54.840 0.444 0.000 0.749 196 L CB -0.653 41.580 42.059 0.290 0.000 0.890 196 L HN 0.262 nan 8.230 nan 0.000 0.431 197 D N -0.933 119.649 120.400 0.303 0.000 2.091 197 D HA -0.235 4.405 4.640 -0.000 0.000 0.199 197 D C 1.960 178.431 176.300 0.285 0.000 0.980 197 D CA 1.014 55.174 54.000 0.267 0.000 0.831 197 D CB -0.143 40.758 40.800 0.168 0.000 0.987 197 D HN 0.299 nan 8.370 nan 0.000 0.460 198 W N 0.865 122.228 121.300 0.106 0.000 2.378 198 W HA -0.043 4.617 4.660 -0.000 0.000 0.313 198 W C 1.837 178.399 176.519 0.071 0.000 1.197 198 W CA 1.344 58.737 57.345 0.080 0.000 1.304 198 W CB -0.448 29.051 29.460 0.065 0.000 1.148 198 W HN 0.015 nan 8.180 nan 0.000 0.494 199 L N -0.419 120.748 121.223 -0.092 0.000 2.044 199 L HA -0.177 4.162 4.340 -0.000 0.000 0.205 199 L C 2.041 178.781 176.870 -0.216 0.000 1.075 199 L CA 1.251 55.901 54.840 -0.316 0.000 0.747 199 L CB -1.174 40.785 42.059 -0.168 0.000 0.903 199 L HN -0.131 nan 8.230 nan 0.000 0.435 200 V N -1.373 118.489 119.914 -0.087 0.000 3.307 200 V HA 0.369 4.489 4.120 -0.000 0.000 0.253 200 V C 0.887 176.972 176.094 -0.015 0.000 1.149 200 V CA 0.682 62.856 62.300 -0.210 0.000 1.112 200 V CB 0.081 31.576 31.823 -0.547 0.000 0.777 200 V HN 0.636 nan 8.190 nan 0.000 0.464 201 G N 0.273 109.166 108.800 0.155 0.000 2.343 201 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.562 201 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.562 201 G C -3.315 171.754 174.900 0.281 0.000 1.269 201 G CA -0.891 44.325 45.100 0.193 0.000 1.011 201 G HN 0.071 nan 8.290 nan 0.000 0.498 202 P HA 0.447 nan 4.420 nan 0.000 0.271 202 P C 0.017 177.311 177.300 -0.010 0.000 1.216 202 P CA -0.322 62.825 63.100 0.078 0.000 0.771 202 P CB 1.304 33.026 31.700 0.036 0.000 0.864 203 V N 3.616 123.428 119.914 -0.170 0.000 2.465 203 V HA 0.077 4.197 4.120 -0.000 0.000 0.279 203 V C 1.665 177.593 176.094 -0.277 0.000 1.045 203 V CA 0.174 62.210 62.300 -0.440 0.000 0.938 203 V CB 1.107 32.610 31.823 -0.534 0.000 0.986 203 V HN 0.671 nan 8.190 nan 0.000 0.467 204 E N 2.869 122.912 120.200 -0.260 0.000 2.086 204 E HA 0.015 4.364 4.350 -0.000 0.000 0.190 204 E C 0.645 177.147 176.600 -0.163 0.000 0.975 204 E CA 1.008 57.312 56.400 -0.159 0.000 0.813 204 E CB 0.510 30.150 29.700 -0.101 0.000 0.768 204 E HN 0.855 nan 8.360 nan 0.000 0.457 205 S N -0.976 114.605 115.700 -0.198 0.000 2.615 205 S HA 0.481 4.951 4.470 -0.000 0.000 0.268 205 S C -0.775 173.707 174.600 -0.197 0.000 1.146 205 S CA -0.492 57.604 58.200 -0.174 0.000 0.818 205 S CB 1.600 64.732 63.200 -0.113 0.000 1.111 205 S HN 0.226 nan 8.310 nan 0.000 0.465 206 V N -1.098 118.713 119.914 -0.172 0.000 3.102 206 V HA 0.910 5.030 4.120 -0.000 0.000 0.312 206 V C -1.645 174.393 176.094 -0.094 0.000 1.135 206 V CA -0.911 61.295 62.300 -0.156 0.000 1.022 206 V CB 1.568 33.267 31.823 -0.207 0.000 1.056 206 V HN 1.254 nan 8.190 nan 0.000 0.436 207 Y N 1.537 121.734 120.300 -0.171 0.000 2.386 207 Y HA 0.858 5.408 4.550 -0.001 0.000 0.334 207 Y C -0.226 175.539 175.900 -0.224 0.000 1.002 207 Y CA 0.097 58.076 58.100 -0.201 0.000 1.068 207 Y CB 1.708 40.053 38.460 -0.192 0.000 1.203 207 Y HN 1.275 nan 8.280 nan 0.000 0.443 208 A N 4.548 126.983 122.820 -0.641 0.000 2.454 208 A HA 0.807 5.127 4.320 -0.000 0.000 0.302 208 A C -2.398 174.915 177.584 -0.451 0.000 1.079 208 A CA -0.568 51.262 52.037 -0.344 0.000 0.731 208 A CB 1.097 19.901 19.000 -0.326 0.000 1.299 208 A HN 0.683 nan 8.150 nan 0.000 0.413 209 Y N 0.117 120.429 120.300 0.021 0.000 2.446 209 Y HA 0.691 5.241 4.550 -0.000 0.000 0.345 209 Y C 0.738 176.667 175.900 0.049 0.000 0.984 209 Y CA -0.021 58.105 58.100 0.043 0.000 1.058 209 Y CB 2.731 41.260 38.460 0.116 0.000 1.220 209 Y HN 0.896 nan 8.280 nan 0.000 0.455 210 T N -0.559 114.117 114.554 0.203 0.000 2.843 210 T HA 0.985 5.335 4.350 -0.000 0.000 0.302 210 T C -1.070 173.711 174.700 0.135 0.000 1.232 210 T CA -0.820 61.387 62.100 0.179 0.000 1.009 210 T CB 2.019 70.962 68.868 0.126 0.000 1.254 210 T HN 1.060 nan 8.240 nan 0.000 0.504 211 A N 0.441 123.327 122.820 0.111 0.000 2.608 211 A HA 0.703 5.023 4.320 -0.000 0.000 0.292 211 A C -0.441 177.160 177.584 0.029 0.000 1.066 211 A CA -0.963 51.114 52.037 0.066 0.000 0.676 211 A CB 1.129 20.160 19.000 0.052 0.000 1.277 211 A HN 0.883 nan 8.150 nan 0.000 0.413 212 T N 2.714 117.267 114.554 -0.002 0.000 3.162 212 T HA 0.331 4.681 4.350 -0.000 0.000 0.316 212 T C 1.101 175.782 174.700 -0.032 0.000 1.182 212 T CA 0.038 62.110 62.100 -0.047 0.000 1.015 212 T CB -0.540 68.281 68.868 -0.079 0.000 1.089 212 T HN 0.451 nan 8.240 nan 0.000 0.646 213 L N 0.961 122.170 121.223 -0.023 0.000 2.270 213 L HA 0.220 4.560 4.340 -0.000 0.000 0.210 213 L C 2.181 179.035 176.870 -0.026 0.000 1.104 213 L CA 0.576 55.405 54.840 -0.018 0.000 0.804 213 L CB -0.090 41.964 42.059 -0.009 0.000 0.937 213 L HN 0.672 nan 8.230 nan 0.000 0.450 214 A N -2.041 120.757 122.820 -0.037 0.000 2.167 214 A HA 0.230 4.550 4.320 -0.000 0.000 0.184 214 A C 0.675 178.229 177.584 -0.050 0.000 1.675 214 A CA -0.365 51.653 52.037 -0.031 0.000 1.215 214 A CB 0.484 19.479 19.000 -0.010 0.000 1.427 214 A HN -0.031 nan 8.150 nan 0.000 0.457 215 R N 0.776 121.217 120.500 -0.099 0.000 2.490 215 R HA 0.330 4.669 4.340 -0.000 0.000 0.278 215 R C -0.416 175.784 176.300 -0.167 0.000 1.069 215 R CA -0.389 55.612 56.100 -0.164 0.000 1.080 215 R CB 0.327 30.412 30.300 -0.357 0.000 1.030 215 R HN 0.241 nan 8.270 nan 0.000 0.491 216 R N 3.137 123.553 120.500 -0.140 0.000 3.266 216 R HA 0.220 4.560 4.340 -0.000 0.000 0.224 216 R C 0.167 176.360 176.300 -0.179 0.000 1.525 216 R CA 0.095 56.124 56.100 -0.118 0.000 1.364 216 R CB -0.433 29.832 30.300 -0.058 0.000 1.276 216 R HN 0.504 nan 8.270 nan 0.000 0.660 217 I N -2.911 117.511 120.570 -0.247 0.000 3.264 217 I HA 0.361 4.531 4.170 -0.000 0.000 0.315 217 I C 0.331 176.290 176.117 -0.262 0.000 1.154 217 I CA -1.035 60.098 61.300 -0.277 0.000 0.962 217 I CB 2.088 39.819 38.000 -0.448 0.000 1.265 217 I HN 0.157 nan 8.210 nan 0.000 0.463 218 E N 1.327 121.331 120.200 -0.328 0.000 2.122 218 E HA 0.165 4.514 4.350 -0.000 0.000 0.190 218 E C 0.863 176.990 176.600 -0.789 0.000 0.977 218 E CA 0.726 56.872 56.400 -0.422 0.000 0.820 218 E CB 0.171 29.588 29.700 -0.472 0.000 0.770 218 E HN 0.707 nan 8.360 nan 0.000 0.462 219 A N 2.116 124.304 122.820 -1.053 0.000 2.247 219 A HA 0.194 4.514 4.320 -0.000 0.000 0.313 219 A C 0.241 177.485 177.584 -0.566 0.000 1.109 219 A CA -0.723 50.463 52.037 -1.417 0.000 0.890 219 A CB 0.461 18.738 19.000 -1.205 0.000 1.239 219 A HN 0.081 nan 8.150 nan 0.000 0.506 220 E N -0.077 119.925 120.200 -0.330 0.000 2.392 220 E HA 0.111 4.460 4.350 -0.000 0.000 0.259 220 E C -0.995 175.587 176.600 -0.031 0.000 1.108 220 E CA 0.344 56.698 56.400 -0.077 0.000 0.916 220 E CB 0.839 30.586 29.700 0.078 0.000 0.989 220 E HN 0.595 nan 8.360 nan 0.000 0.432 221 D N -0.015 120.383 120.400 -0.004 0.000 2.469 221 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 221 D C -0.540 175.797 176.300 0.061 0.000 1.135 221 D CA -0.214 53.796 54.000 0.016 0.000 0.834 221 D CB 0.519 41.292 40.800 -0.044 0.000 1.009 221 D HN 0.317 nan 8.370 nan 0.000 0.507 222 T N -1.060 113.554 114.554 0.100 0.000 3.012 222 T HA 0.719 5.069 4.350 -0.000 0.000 0.330 222 T C -0.471 174.369 174.700 0.232 0.000 1.321 222 T CA -0.450 61.720 62.100 0.118 0.000 1.067 222 T CB 2.049 70.958 68.868 0.069 0.000 1.235 222 T HN 0.332 nan 8.240 nan 0.000 0.479 223 G N 0.271 109.259 108.800 0.312 0.000 2.356 223 G HA2 0.561 4.520 3.960 -0.000 0.000 0.294 223 G HA3 0.561 4.520 3.960 -0.000 0.000 0.294 223 G C -2.325 172.884 174.900 0.515 0.000 1.423 223 G CA -0.518 44.862 45.100 0.466 0.000 0.806 223 G HN 0.811 nan 8.290 nan 0.000 0.527 224 V N -0.293 119.898 119.914 0.462 0.000 2.777 224 V HA 0.818 4.938 4.120 -0.000 0.000 0.306 224 V C -0.011 176.254 176.094 0.285 0.000 1.112 224 V CA -0.222 62.313 62.300 0.393 0.000 0.917 224 V CB 1.544 33.559 31.823 0.320 0.000 1.018 224 V HN 1.832 nan 8.190 nan 0.000 0.426 225 A N 3.136 126.106 122.820 0.250 0.000 2.343 225 A HA 0.972 5.291 4.320 -0.000 0.000 0.316 225 A C -0.075 177.572 177.584 0.105 0.000 1.104 225 A CA -0.179 51.918 52.037 0.100 0.000 0.768 225 A CB 1.588 20.574 19.000 -0.023 0.000 1.213 225 A HN 1.487 nan 8.150 nan 0.000 0.456 226 A N 1.919 124.794 122.820 0.092 0.000 2.316 226 A HA 0.789 5.109 4.320 -0.000 0.000 0.284 226 A C -0.491 177.086 177.584 -0.012 0.000 1.115 226 A CA -0.215 51.864 52.037 0.070 0.000 0.812 226 A CB 0.222 19.270 19.000 0.079 0.000 1.064 226 A HN 0.915 nan 8.150 nan 0.000 0.489 227 L N 0.848 122.038 121.223 -0.056 0.000 2.409 227 L HA 0.715 5.055 4.340 -0.000 0.000 0.262 227 L C -0.084 176.684 176.870 -0.169 0.000 0.992 227 L CA -0.596 54.100 54.840 -0.240 0.000 0.817 227 L CB 2.316 44.073 42.059 -0.502 0.000 1.350 227 L HN 0.876 nan 8.230 nan 0.000 0.411 228 R N 1.314 121.667 120.500 -0.245 0.000 2.538 228 R HA 0.405 4.745 4.340 -0.000 0.000 0.292 228 R C -1.704 174.482 176.300 -0.191 0.000 1.008 228 R CA -0.469 55.584 56.100 -0.077 0.000 0.896 228 R CB 1.595 31.881 30.300 -0.023 0.000 1.187 228 R HN 0.544 nan 8.270 nan 0.000 0.440 229 W N 4.285 125.525 121.300 -0.100 0.000 2.303 229 W HA 0.273 4.933 4.660 -0.000 0.000 0.334 229 W C 1.033 177.415 176.519 -0.228 0.000 1.197 229 W CA -0.453 56.752 57.345 -0.234 0.000 1.262 229 W CB 1.306 30.516 29.460 -0.416 0.000 1.153 229 W HN 0.686 nan 8.180 nan 0.000 0.596 230 R N 0.083 120.552 120.500 -0.053 0.000 2.127 230 R HA -0.205 4.134 4.340 -0.000 0.000 0.238 230 R C 1.597 177.917 176.300 0.033 0.000 1.134 230 R CA 1.861 57.945 56.100 -0.026 0.000 0.975 230 R CB -0.223 30.064 30.300 -0.021 0.000 0.865 230 R HN 0.512 nan 8.270 nan 0.000 0.447 231 H N -2.292 116.862 119.070 0.141 0.000 2.539 231 H HA 0.291 4.847 4.556 -0.000 0.000 0.267 231 H C 1.141 176.521 175.328 0.086 0.000 0.982 231 H CA 0.442 56.536 56.048 0.077 0.000 1.146 231 H CB 0.244 30.021 29.762 0.025 0.000 1.382 231 H HN 0.305 nan 8.280 nan 0.000 0.577 232 G N -0.733 108.232 108.800 0.274 0.000 2.253 232 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.209 232 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.209 232 G C 0.696 175.761 174.900 0.275 0.000 0.997 232 G CA -0.141 45.100 45.100 0.235 0.000 0.640 232 G HN 0.848 nan 8.290 nan 0.000 0.496 233 A N 0.309 123.347 122.820 0.362 0.000 2.448 233 A HA 0.734 5.053 4.320 -0.000 0.000 0.239 233 A C 0.482 178.323 177.584 0.428 0.000 1.080 233 A CA 1.055 53.267 52.037 0.291 0.000 0.779 233 A CB 0.224 19.266 19.000 0.071 0.000 1.026 233 A HN 0.673 nan 8.150 nan 0.000 0.499 234 M N -0.076 119.735 119.600 0.352 0.000 2.727 234 M HA 0.697 5.177 4.480 -0.000 0.000 0.300 234 M C 0.289 176.840 176.300 0.418 0.000 1.246 234 M CA 0.071 55.592 55.300 0.369 0.000 0.835 234 M CB 2.837 35.555 32.600 0.197 0.000 1.755 234 M HN 1.046 nan 8.290 nan 0.000 0.473 235 G N -0.099 108.919 108.800 0.362 0.000 2.342 235 G HA2 0.627 4.587 3.960 -0.000 0.000 0.297 235 G HA3 0.627 4.587 3.960 -0.000 0.000 0.297 235 G C -1.990 173.040 174.900 0.217 0.000 1.313 235 G CA -0.366 44.943 45.100 0.349 0.000 0.830 235 G HN 0.917 nan 8.290 nan 0.000 0.506 236 S N -1.623 114.197 115.700 0.200 0.000 2.596 236 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 236 S C -1.349 173.347 174.600 0.161 0.000 1.155 236 S CA -0.715 57.579 58.200 0.157 0.000 0.827 236 S CB 1.955 65.244 63.200 0.148 0.000 1.130 236 S HN 1.594 nan 8.310 nan 0.000 0.467 237 I N 1.724 122.397 120.570 0.171 0.000 2.468 237 I HA 0.477 4.647 4.170 -0.000 0.000 0.285 237 I C -1.657 174.576 176.117 0.193 0.000 1.039 237 I CA -0.654 60.741 61.300 0.159 0.000 1.074 237 I CB 1.238 39.357 38.000 0.199 0.000 1.228 237 I HN 0.713 nan 8.210 nan 0.000 0.436 238 N N 7.405 126.165 118.700 0.101 0.000 2.446 238 N HA 0.443 5.183 4.740 -0.000 0.000 0.265 238 N C -1.309 174.274 175.510 0.122 0.000 0.975 238 N CA -0.379 52.791 53.050 0.199 0.000 0.928 238 N CB 2.597 41.275 38.487 0.318 0.000 1.160 238 N HN 0.244 nan 8.380 nan 0.000 0.495 239 V N 1.219 121.158 119.914 0.042 0.000 2.525 239 V HA 0.482 4.601 4.120 -0.000 0.000 0.299 239 V C 0.029 176.107 176.094 -0.026 0.000 1.034 239 V CA -0.505 61.680 62.300 -0.191 0.000 0.863 239 V CB 1.955 33.298 31.823 -0.800 0.000 0.999 239 V HN 0.622 nan 8.190 nan 0.000 0.423 240 T N 4.958 119.540 114.554 0.047 0.000 2.909 240 T HA 0.490 4.839 4.350 -0.000 0.000 0.299 240 T C 0.113 174.848 174.700 0.058 0.000 1.073 240 T CA -0.528 61.594 62.100 0.036 0.000 0.999 240 T CB 1.480 70.351 68.868 0.005 0.000 1.098 240 T HN 0.444 nan 8.240 nan 0.000 0.477 241 M N 4.281 123.923 119.600 0.071 0.000 2.475 241 M HA 0.355 4.834 4.480 -0.000 0.000 0.261 241 M C 0.383 176.744 176.300 0.103 0.000 1.177 241 M CA 0.360 55.728 55.300 0.113 0.000 0.979 241 M CB -0.536 32.149 32.600 0.143 0.000 1.482 241 M HN 0.521 nan 8.290 nan 0.000 0.484 242 L N -0.050 121.218 121.223 0.076 0.000 3.017 242 L HA 0.199 4.538 4.340 -0.000 0.000 0.255 242 L C 0.037 176.948 176.870 0.067 0.000 1.247 242 L CA -0.085 54.794 54.840 0.064 0.000 1.038 242 L CB 0.013 42.093 42.059 0.034 0.000 1.380 242 L HN 0.007 nan 8.230 nan 0.000 0.548 243 T N -0.487 114.114 114.554 0.079 0.000 2.817 243 T HA 0.149 4.499 4.350 -0.000 0.000 0.293 243 T C -0.636 174.119 174.700 0.091 0.000 0.964 243 T CA 0.013 62.158 62.100 0.076 0.000 1.085 243 T CB 0.932 69.862 68.868 0.103 0.000 0.921 243 T HN 0.026 nan 8.240 nan 0.000 0.502 244 Y N 6.158 126.459 120.300 0.001 0.000 2.327 244 Y HA 0.422 4.971 4.550 -0.000 0.000 0.336 244 Y C -1.728 174.178 175.900 0.009 0.000 1.035 244 Y CA -2.077 56.025 58.100 0.003 0.000 1.165 244 Y CB 1.311 39.767 38.460 -0.007 0.000 1.181 244 Y HN 0.451 nan 8.280 nan 0.000 0.494 245 P HA 0.118 nan 4.420 nan 0.000 0.291 245 P C -1.472 175.648 177.300 -0.301 0.000 1.341 245 P CA 0.233 62.853 63.100 -0.800 0.000 0.999 245 P CB 0.757 31.785 31.700 -1.121 0.000 1.501 246 Q N -1.568 118.114 119.800 -0.196 0.000 2.737 246 Q HA 0.331 4.671 4.340 -0.000 0.000 0.307 246 Q C -1.302 174.671 176.000 -0.045 0.000 0.905 246 Q CA -0.993 54.745 55.803 -0.108 0.000 0.753 246 Q CB -0.133 28.532 28.738 -0.121 0.000 1.463 246 Q HN -0.348 nan 8.270 nan 0.000 0.455 247 N N 0.597 119.267 118.700 -0.051 0.000 2.219 247 N HA -0.041 4.699 4.740 -0.000 0.000 0.263 247 N C 0.031 175.586 175.510 0.075 0.000 1.269 247 N CA 0.389 53.449 53.050 0.017 0.000 0.831 247 N CB 0.494 38.843 38.487 -0.229 0.000 1.059 247 N HN 0.650 nan 8.380 nan 0.000 0.475 248 L N 1.228 122.572 121.223 0.202 0.000 2.642 248 L HA 0.392 4.732 4.340 -0.000 0.000 0.233 248 L C 0.049 177.028 176.870 0.180 0.000 1.077 248 L CA 0.736 55.673 54.840 0.162 0.000 0.879 248 L CB 0.276 42.437 42.059 0.171 0.000 1.151 248 L HN 0.684 nan 8.230 nan 0.000 0.495 249 E N -1.469 118.882 120.200 0.251 0.000 2.584 249 E HA 0.484 4.834 4.350 -0.000 0.000 0.295 249 E C -1.386 175.237 176.600 0.037 0.000 1.109 249 E CA -0.119 56.356 56.400 0.126 0.000 0.900 249 E CB 1.028 30.756 29.700 0.047 0.000 1.195 249 E HN 0.054 nan 8.360 nan 0.000 0.433 250 G N 2.023 110.832 108.800 0.015 0.000 2.824 250 G HA2 0.494 4.454 3.960 -0.000 0.000 0.288 250 G HA3 0.494 4.454 3.960 -0.000 0.000 0.288 250 G C -1.036 173.878 174.900 0.023 0.000 1.554 250 G CA 0.101 45.104 45.100 -0.162 0.000 1.107 250 G HN 0.466 nan 8.290 nan 0.000 0.566 251 S N 1.149 116.803 115.700 -0.076 0.000 2.632 251 S HA 0.859 5.329 4.470 -0.000 0.000 0.289 251 S C -0.919 173.716 174.600 0.058 0.000 1.115 251 S CA -0.931 57.285 58.200 0.027 0.000 0.889 251 S CB 2.442 65.631 63.200 -0.017 0.000 1.116 251 S HN 0.977 nan 8.310 nan 0.000 0.486 252 I N 1.368 121.993 120.570 0.091 0.000 2.548 252 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 252 I C -1.452 174.706 176.117 0.068 0.000 1.103 252 I CA -0.099 61.254 61.300 0.089 0.000 1.049 252 I CB 1.956 40.034 38.000 0.130 0.000 1.232 252 I HN 0.806 nan 8.210 nan 0.000 0.429 253 T N 8.049 122.627 114.554 0.040 0.000 2.794 253 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 253 T C -0.343 174.348 174.700 -0.015 0.000 0.987 253 T CA -0.300 61.815 62.100 0.027 0.000 0.993 253 T CB 1.235 70.119 68.868 0.026 0.000 0.939 253 T HN 0.328 nan 8.240 nan 0.000 0.449 254 I N 4.201 124.744 120.570 -0.045 0.000 2.439 254 I HA 0.401 4.571 4.170 -0.000 0.000 0.285 254 I C -0.849 175.204 176.117 -0.107 0.000 1.021 254 I CA -0.783 60.415 61.300 -0.170 0.000 1.091 254 I CB 1.549 39.331 38.000 -0.363 0.000 1.242 254 I HN 0.330 nan 8.210 nan 0.000 0.439 255 L N 5.829 126.993 121.223 -0.098 0.000 2.329 255 L HA 0.878 5.218 4.340 -0.000 0.000 0.279 255 L C 0.326 177.156 176.870 -0.067 0.000 1.014 255 L CA -0.476 54.354 54.840 -0.016 0.000 0.814 255 L CB 1.860 43.951 42.059 0.053 0.000 1.257 255 L HN 0.663 nan 8.230 nan 0.000 0.424 256 G N 0.241 109.014 108.800 -0.044 0.000 2.733 256 G HA2 0.267 4.227 3.960 -0.000 0.000 0.288 256 G HA3 0.267 4.227 3.960 -0.000 0.000 0.288 256 G C 0.171 174.900 174.900 -0.286 0.000 1.373 256 G CA -0.334 44.559 45.100 -0.345 0.000 0.895 256 G HN 0.708 nan 8.290 nan 0.000 0.479 257 E N -0.184 119.643 120.200 -0.622 0.000 2.136 257 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 257 E C 1.167 177.769 176.600 0.005 0.000 1.019 257 E CA 1.867 58.221 56.400 -0.077 0.000 0.819 257 E CB -0.018 29.631 29.700 -0.085 0.000 0.739 257 E HN 0.476 nan 8.360 nan 0.000 0.458 258 K N -1.199 119.176 120.400 -0.042 0.000 3.012 258 K HA 0.384 4.703 4.320 -0.000 0.000 0.207 258 K C -0.310 176.215 176.600 -0.124 0.000 1.130 258 K CA -0.012 56.249 56.287 -0.044 0.000 1.021 258 K CB 1.292 33.782 32.500 -0.017 0.000 0.736 258 K HN 0.114 nan 8.250 nan 0.000 0.448 259 G N 0.033 108.703 108.800 -0.217 0.000 2.646 259 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 259 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 259 G C -1.600 173.056 174.900 -0.407 0.000 1.445 259 G CA -0.483 44.202 45.100 -0.692 0.000 0.814 259 G HN -0.048 nan 8.290 nan 0.000 0.495 260 T N 0.255 114.433 114.554 -0.627 0.000 3.578 260 T HA 0.506 4.856 4.350 -0.000 0.000 0.329 260 T C -0.956 173.536 174.700 -0.346 0.000 0.913 260 T CA -0.284 61.652 62.100 -0.273 0.000 1.029 260 T CB 1.336 70.082 68.868 -0.203 0.000 1.045 260 T HN 0.615 nan 8.240 nan 0.000 0.460 261 V N 3.376 123.226 119.914 -0.107 0.000 2.735 261 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 261 V C -0.161 175.974 176.094 0.067 0.000 1.061 261 V CA -1.016 61.268 62.300 -0.026 0.000 0.913 261 V CB 2.330 34.212 31.823 0.097 0.000 1.005 261 V HN 0.722 nan 8.190 nan 0.000 0.428 262 R N 2.693 123.257 120.500 0.107 0.000 2.502 262 R HA 0.716 5.055 4.340 -0.000 0.000 0.300 262 R C -1.939 174.446 176.300 0.141 0.000 0.984 262 R CA -0.411 55.749 56.100 0.101 0.000 0.882 262 R CB 2.026 32.368 30.300 0.069 0.000 1.180 262 R HN 0.554 nan 8.270 nan 0.000 0.444 263 V N 4.668 124.668 119.914 0.144 0.000 2.333 263 V HA 0.501 4.620 4.120 -0.000 0.000 0.274 263 V C 0.812 176.977 176.094 0.119 0.000 1.028 263 V CA -0.363 62.026 62.300 0.148 0.000 0.851 263 V CB 0.927 32.855 31.823 0.175 0.000 1.000 263 V HN 0.977 nan 8.190 nan 0.000 0.456 264 G N 2.758 111.616 108.800 0.097 0.000 2.849 264 G HA2 0.818 4.778 3.960 -0.000 0.000 0.174 264 G HA3 0.818 4.778 3.960 -0.000 0.000 0.174 264 G C 0.305 175.254 174.900 0.082 0.000 1.370 264 G CA -0.127 45.020 45.100 0.079 0.000 1.040 264 G HN 1.502 nan 8.290 nan 0.000 0.582 265 G N -2.417 106.417 108.800 0.057 0.000 2.698 265 G HA2 0.093 4.053 3.960 -0.000 0.000 0.225 265 G HA3 0.093 4.053 3.960 -0.000 0.000 0.225 265 G C 0.847 175.792 174.900 0.075 0.000 1.345 265 G CA 0.783 45.909 45.100 0.042 0.000 0.871 265 G HN 1.828 nan 8.290 nan 0.000 0.540 266 V N -3.278 116.668 119.914 0.054 0.000 3.306 266 V HA 0.569 4.689 4.120 -0.000 0.000 0.264 266 V C 1.530 177.829 176.094 0.341 0.000 1.149 266 V CA 1.991 64.374 62.300 0.140 0.000 1.143 266 V CB -0.064 31.744 31.823 -0.024 0.000 0.767 266 V HN 2.553 nan 8.190 nan 0.000 0.476 267 A N 0.259 123.261 122.820 0.304 0.000 3.455 267 A HA 0.568 4.888 4.320 -0.000 0.000 0.225 267 A C 0.484 178.306 177.584 0.396 0.000 1.052 267 A CA 0.240 52.593 52.037 0.527 0.000 1.005 267 A CB 0.083 19.477 19.000 0.656 0.000 1.318 267 A HN 1.567 nan 8.150 nan 0.000 0.639 268 V N -0.920 119.196 119.914 0.337 0.000 5.175 268 V HA -0.302 3.818 4.120 -0.000 0.000 0.279 268 V C 0.375 176.580 176.094 0.184 0.000 0.571 268 V CA 1.841 64.291 62.300 0.251 0.000 0.694 268 V CB -2.916 29.057 31.823 0.250 0.000 0.525 268 V HN 1.232 nan 8.190 nan 0.000 1.093 269 N N -0.057 118.732 118.700 0.148 0.000 2.275 269 N HA 0.234 4.974 4.740 -0.000 0.000 0.236 269 N C 0.343 175.887 175.510 0.058 0.000 1.154 269 N CA -0.110 53.004 53.050 0.106 0.000 0.866 269 N CB 1.044 39.587 38.487 0.093 0.000 1.093 269 N HN 0.840 nan 8.380 nan 0.000 0.515 270 R N 0.806 121.346 120.500 0.067 0.000 2.585 270 R HA 0.325 4.665 4.340 -0.000 0.000 0.288 270 R C -1.217 175.120 176.300 0.061 0.000 1.194 270 R CA -0.475 55.647 56.100 0.036 0.000 1.006 270 R CB 1.268 31.577 30.300 0.014 0.000 1.229 270 R HN 0.040 nan 8.270 nan 0.000 0.412 271 I N 4.315 124.920 120.570 0.057 0.000 2.587 271 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 271 I C 0.523 176.691 176.117 0.084 0.000 1.134 271 I CA 0.500 61.858 61.300 0.097 0.000 1.410 271 I CB 0.755 38.806 38.000 0.085 0.000 1.392 271 I HN 0.614 nan 8.210 nan 0.000 0.545 272 D N 3.931 124.394 120.400 0.105 0.000 2.431 272 D HA 0.090 4.730 4.640 -0.000 0.000 0.227 272 D C 0.299 176.654 176.300 0.092 0.000 1.030 272 D CA 0.724 54.772 54.000 0.079 0.000 0.897 272 D CB 0.488 41.327 40.800 0.066 0.000 1.058 272 D HN 0.424 nan 8.370 nan 0.000 0.500 273 E N -0.704 119.572 120.200 0.127 0.000 2.340 273 E HA 0.363 4.713 4.350 -0.000 0.000 0.273 273 E C -1.754 174.982 176.600 0.227 0.000 0.891 273 E CA -0.800 55.673 56.400 0.121 0.000 0.757 273 E CB 2.101 31.835 29.700 0.057 0.000 1.231 273 E HN -0.059 nan 8.360 nan 0.000 0.439 274 W N 5.451 126.719 121.300 -0.053 0.000 2.272 274 W HA 0.298 4.958 4.660 -0.000 0.000 0.286 274 W C -1.607 174.831 176.519 -0.135 0.000 1.052 274 W CA -0.375 56.926 57.345 -0.074 0.000 1.017 274 W CB 0.424 29.924 29.460 0.067 0.000 0.874 274 W HN 0.480 nan 8.180 nan 0.000 0.264 275 K N 4.653 124.783 120.400 -0.450 0.000 2.376 275 K HA 0.659 4.978 4.320 -0.000 0.000 0.257 275 K C -1.219 174.902 176.600 -0.798 0.000 0.939 275 K CA -0.665 55.403 56.287 -0.365 0.000 0.809 275 K CB 2.197 34.561 32.500 -0.228 0.000 1.121 275 K HN 0.043 nan 8.250 nan 0.000 0.425 276 F N 0.191 119.991 119.950 -0.250 0.000 2.565 276 F HA 0.329 4.856 4.527 -0.000 0.000 0.313 276 F C 1.206 176.919 175.800 -0.145 0.000 1.091 276 F CA -0.978 56.852 58.000 -0.284 0.000 0.915 276 F CB 1.867 40.630 39.000 -0.394 0.000 1.208 276 F HN 0.646 nan 8.300 nan 0.000 0.453 277 A N 0.567 123.411 122.820 0.040 0.000 1.958 277 A HA -0.102 4.218 4.320 -0.000 0.000 0.221 277 A C 0.684 178.292 177.584 0.040 0.000 1.178 277 A CA 1.608 53.661 52.037 0.027 0.000 0.642 277 A CB -0.416 18.589 19.000 0.008 0.000 0.816 277 A HN 0.599 nan 8.150 nan 0.000 0.453 278 E N -0.383 119.843 120.200 0.043 0.000 2.183 278 E HA 0.519 4.868 4.350 -0.000 0.000 0.271 278 E C -2.692 173.938 176.600 0.050 0.000 0.919 278 E CA -2.600 53.819 56.400 0.031 0.000 0.781 278 E CB 1.070 30.773 29.700 0.005 0.000 1.140 278 E HN 0.225 nan 8.360 nan 0.000 0.402 279 P HA 0.355 nan 4.420 nan 0.000 0.278 279 P C -0.636 176.737 177.300 0.123 0.000 1.266 279 P CA -0.240 62.921 63.100 0.101 0.000 0.807 279 P CB 1.169 32.917 31.700 0.080 0.000 1.094 280 H N -0.174 118.900 119.070 0.007 0.000 3.094 280 H HA 0.173 4.729 4.556 -0.000 0.000 0.346 280 H C -2.306 173.027 175.328 0.008 0.000 1.238 280 H CA -1.402 54.635 56.048 -0.018 0.000 1.209 280 H CB 1.723 31.441 29.762 -0.074 0.000 1.911 280 H HN 0.050 nan 8.280 nan 0.000 0.540 281 P HA -0.179 nan 4.420 nan 0.000 0.219 281 P C 0.673 178.036 177.300 0.105 0.000 1.151 281 P CA 1.617 64.666 63.100 -0.084 0.000 0.850 281 P CB 0.326 31.880 31.700 -0.243 0.000 0.784 282 D N -1.122 119.510 120.400 0.387 0.000 2.269 282 D HA -0.099 4.540 4.640 -0.000 0.000 0.208 282 D C 1.213 177.546 176.300 0.055 0.000 0.963 282 D CA 0.713 54.834 54.000 0.203 0.000 0.864 282 D CB -0.815 40.110 40.800 0.208 0.000 0.936 282 D HN 0.153 nan 8.370 nan 0.000 0.505 283 D N 0.643 121.142 120.400 0.164 0.000 2.397 283 D HA -0.130 4.510 4.640 -0.000 0.000 0.219 283 D C 1.055 177.314 176.300 -0.068 0.000 0.975 283 D CA 0.861 54.919 54.000 0.097 0.000 0.940 283 D CB 0.054 40.997 40.800 0.239 0.000 0.884 283 D HN 0.306 nan 8.370 nan 0.000 0.505 284 D N -0.481 119.887 120.400 -0.054 0.000 2.431 284 D HA 0.021 4.661 4.640 -0.000 0.000 0.227 284 D C 1.275 177.521 176.300 -0.090 0.000 1.030 284 D CA 0.218 54.182 54.000 -0.060 0.000 0.897 284 D CB 0.133 40.920 40.800 -0.022 0.000 1.058 284 D HN 0.249 nan 8.370 nan 0.000 0.500 285 K N 0.855 121.195 120.400 -0.101 0.000 2.589 285 K HA 0.128 4.447 4.320 -0.000 0.000 0.192 285 K C 1.774 178.282 176.600 -0.154 0.000 1.029 285 K CA 0.069 56.300 56.287 -0.092 0.000 1.031 285 K CB 0.489 32.957 32.500 -0.053 0.000 0.821 285 K HN 0.161 nan 8.250 nan 0.000 0.502 286 I N 1.033 121.444 120.570 -0.266 0.000 2.072 286 I HA -0.289 3.881 4.170 -0.000 0.000 0.235 286 I C 2.709 178.736 176.117 -0.150 0.000 1.058 286 I CA 1.152 62.246 61.300 -0.344 0.000 1.320 286 I CB -0.235 37.477 38.000 -0.481 0.000 1.047 286 I HN 0.244 nan 8.210 nan 0.000 0.397 287 R N 0.780 121.224 120.500 -0.093 0.000 2.154 287 R HA -0.305 4.035 4.340 -0.000 0.000 0.236 287 R C 2.190 178.544 176.300 0.090 0.000 1.121 287 R CA 2.591 58.690 56.100 -0.002 0.000 0.915 287 R CB -0.851 29.460 30.300 0.019 0.000 0.856 287 R HN 0.462 nan 8.270 nan 0.000 0.431 288 E N -0.308 119.945 120.200 0.088 0.000 2.082 288 E HA -0.300 4.049 4.350 -0.000 0.000 0.215 288 E C 1.799 178.478 176.600 0.132 0.000 1.048 288 E CA 2.198 58.669 56.400 0.117 0.000 0.869 288 E CB -0.298 29.420 29.700 0.029 0.000 0.773 288 E HN 0.424 nan 8.360 nan 0.000 0.466 289 A N 1.412 124.261 122.820 0.048 0.000 1.896 289 A HA -0.339 3.981 4.320 -0.000 0.000 0.220 289 A C 1.978 179.601 177.584 0.066 0.000 1.206 289 A CA 2.376 54.439 52.037 0.043 0.000 0.647 289 A CB -1.166 17.827 19.000 -0.012 0.000 0.828 289 A HN 0.488 nan 8.150 nan 0.000 0.455 290 N N -1.413 117.308 118.700 0.035 0.000 2.192 290 N HA -0.209 4.530 4.740 -0.000 0.000 0.188 290 N C 1.491 177.012 175.510 0.018 0.000 1.013 290 N CA 1.741 54.798 53.050 0.011 0.000 0.863 290 N CB -0.667 37.791 38.487 -0.049 0.000 0.990 290 N HN 0.661 nan 8.380 nan 0.000 0.430 291 Y N 1.626 121.932 120.300 0.010 0.000 2.097 291 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 291 Y C 1.817 177.733 175.900 0.027 0.000 1.152 291 Y CA 1.673 59.781 58.100 0.013 0.000 1.136 291 Y CB -0.108 38.355 38.460 0.004 0.000 0.975 291 Y HN 0.307 nan 8.280 nan 0.000 0.498 292 E N -2.607 117.717 120.200 0.206 0.000 2.444 292 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 292 E C 1.105 177.776 176.600 0.119 0.000 1.041 292 E CA 0.699 57.184 56.400 0.142 0.000 0.883 292 E CB 0.167 29.931 29.700 0.106 0.000 1.024 292 E HN 0.220 nan 8.360 nan 0.000 0.470 293 T N -0.342 114.283 114.554 0.117 0.000 3.056 293 T HA -0.009 4.341 4.350 -0.000 0.000 0.243 293 T C 1.893 176.675 174.700 0.136 0.000 0.995 293 T CA 0.572 62.742 62.100 0.117 0.000 1.091 293 T CB 0.080 69.011 68.868 0.106 0.000 0.990 293 T HN 0.080 nan 8.240 nan 0.000 0.464 294 T N 2.638 117.256 114.554 0.107 0.000 2.708 294 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 294 T C 2.334 177.133 174.700 0.166 0.000 1.037 294 T CA 1.887 64.054 62.100 0.112 0.000 1.146 294 T CB -0.442 68.437 68.868 0.019 0.000 0.865 294 T HN 0.547 nan 8.240 nan 0.000 0.435 295 S N 1.644 117.429 115.700 0.141 0.000 2.442 295 S HA -0.070 4.399 4.470 -0.000 0.000 0.236 295 S C 1.716 176.412 174.600 0.159 0.000 1.007 295 S CA 1.024 59.308 58.200 0.140 0.000 0.965 295 S CB -0.782 62.491 63.200 0.121 0.000 0.773 295 S HN 0.467 nan 8.310 nan 0.000 0.504 296 V N -1.671 118.345 119.914 0.171 0.000 3.189 296 V HA 0.423 4.543 4.120 -0.000 0.000 0.366 296 V C 0.110 176.341 176.094 0.227 0.000 1.313 296 V CA -1.111 61.303 62.300 0.190 0.000 1.302 296 V CB -1.964 29.944 31.823 0.143 0.000 1.260 296 V HN 0.402 nan 8.190 nan 0.000 0.484 297 Y N 2.102 122.489 120.300 0.145 0.000 2.436 297 Y HA 0.556 5.106 4.550 -0.000 0.000 0.336 297 Y C 1.360 177.338 175.900 0.130 0.000 1.049 297 Y CA 0.970 59.132 58.100 0.102 0.000 1.294 297 Y CB 0.826 39.320 38.460 0.057 0.000 1.179 297 Y HN 0.498 nan 8.280 nan 0.000 0.520 298 G N 4.411 112.866 108.800 -0.574 0.000 2.234 298 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 298 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 298 G C -0.207 174.277 174.900 -0.694 0.000 0.997 298 G CA 0.128 44.865 45.100 -0.606 0.000 0.623 298 G HN 0.642 nan 8.290 nan 0.000 0.514 299 F N 0.347 120.247 119.950 -0.084 0.000 3.094 299 F HA 0.569 5.096 4.527 -0.000 0.000 0.385 299 F C 1.005 176.839 175.800 0.057 0.000 1.231 299 F CA -0.285 57.718 58.000 0.005 0.000 1.207 299 F CB 1.351 40.355 39.000 0.008 0.000 1.703 299 F HN 0.166 nan 8.300 nan 0.000 0.610 300 G N -0.570 108.369 108.800 0.232 0.000 3.126 300 G HA2 0.012 3.971 3.960 -0.000 0.000 0.224 300 G HA3 0.012 3.971 3.960 -0.000 0.000 0.224 300 G C 0.810 175.765 174.900 0.091 0.000 1.142 300 G CA 0.076 45.248 45.100 0.120 0.000 0.759 300 G HN 0.527 nan 8.290 nan 0.000 0.550 301 H N 1.537 120.645 119.070 0.063 0.000 2.357 301 H HA -0.005 4.551 4.556 -0.000 0.000 0.301 301 H C 0.054 175.521 175.328 0.232 0.000 1.082 301 H CA 1.420 57.522 56.048 0.089 0.000 1.342 301 H CB -0.895 28.853 29.762 -0.024 0.000 1.389 301 H HN 0.278 nan 8.280 nan 0.000 0.511 302 P HA -0.167 nan 4.420 nan 0.000 0.215 302 P C 1.644 179.150 177.300 0.343 0.000 1.157 302 P CA 1.159 64.444 63.100 0.308 0.000 0.874 302 P CB -0.012 31.801 31.700 0.188 0.000 0.790 303 L N -2.453 118.906 121.223 0.226 0.000 2.081 303 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 303 L C 2.614 179.567 176.870 0.140 0.000 1.080 303 L CA 1.596 56.541 54.840 0.174 0.000 0.754 303 L CB -0.662 41.469 42.059 0.121 0.000 0.893 303 L HN -0.013 nan 8.230 nan 0.000 0.433 304 Y N -1.819 118.478 120.300 -0.006 0.000 2.365 304 Y HA -0.227 4.322 4.550 -0.000 0.000 0.293 304 Y C 2.163 177.947 175.900 -0.195 0.000 1.119 304 Y CA 1.130 59.149 58.100 -0.135 0.000 1.203 304 Y CB -0.203 38.095 38.460 -0.271 0.000 1.026 304 Y HN 0.052 nan 8.280 nan 0.000 0.549 305 Y N 0.646 120.888 120.300 -0.097 0.000 2.293 305 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 305 Y C 2.255 177.908 175.900 -0.412 0.000 1.137 305 Y CA 1.793 59.707 58.100 -0.309 0.000 1.202 305 Y CB -0.571 37.695 38.460 -0.323 0.000 0.990 305 Y HN 0.267 nan 8.280 nan 0.000 0.537 306 D N -0.036 120.320 120.400 -0.072 0.000 2.106 306 D HA -0.256 4.384 4.640 -0.000 0.000 0.191 306 D C 2.096 178.351 176.300 -0.076 0.000 0.997 306 D CA 1.754 55.777 54.000 0.038 0.000 0.834 306 D CB -0.441 40.480 40.800 0.202 0.000 0.956 306 D HN 0.320 nan 8.370 nan 0.000 0.448 307 N N -0.361 118.244 118.700 -0.159 0.000 2.244 307 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 307 N C 1.829 177.189 175.510 -0.251 0.000 1.016 307 N CA 1.052 53.992 53.050 -0.184 0.000 0.866 307 N CB 0.073 38.433 38.487 -0.212 0.000 0.980 307 N HN 0.125 nan 8.380 nan 0.000 0.430 308 V N 1.535 121.162 119.914 -0.478 0.000 2.358 308 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 308 V C 2.442 178.363 176.094 -0.288 0.000 1.047 308 V CA 1.197 63.132 62.300 -0.610 0.000 1.035 308 V CB -0.357 30.914 31.823 -0.920 0.000 0.658 308 V HN 0.275 nan 8.190 nan 0.000 0.452 309 I N 0.473 120.952 120.570 -0.152 0.000 2.142 309 I HA -0.248 3.921 4.170 -0.000 0.000 0.240 309 I C 2.409 178.507 176.117 -0.032 0.000 1.078 309 I CA 1.614 62.889 61.300 -0.042 0.000 1.343 309 I CB -0.496 37.490 38.000 -0.024 0.000 1.046 309 I HN 0.359 nan 8.210 nan 0.000 0.405 310 N N 0.128 118.813 118.700 -0.024 0.000 2.137 310 N HA -0.243 4.496 4.740 -0.000 0.000 0.190 310 N C 1.895 177.408 175.510 0.005 0.000 1.017 310 N CA 1.683 54.734 53.050 0.001 0.000 0.859 310 N CB -0.924 37.568 38.487 0.008 0.000 1.002 310 N HN 0.481 nan 8.380 nan 0.000 0.428 311 C N 0.691 119.997 119.300 0.011 0.000 2.467 311 C HA 0.162 4.622 4.460 -0.000 0.000 0.279 311 C C 2.519 177.533 174.990 0.040 0.000 1.347 311 C CA -0.066 58.984 59.018 0.054 0.000 1.748 311 C CB -1.168 26.672 27.740 0.166 0.000 1.977 311 C HN 0.367 nan 8.230 nan 0.000 0.501 312 L N 0.142 121.371 121.223 0.009 0.000 2.291 312 L HA 0.047 4.387 4.340 -0.000 0.000 0.214 312 L C 2.236 179.094 176.870 -0.019 0.000 1.120 312 L CA 0.959 55.778 54.840 -0.035 0.000 0.799 312 L CB -0.449 41.560 42.059 -0.084 0.000 0.925 312 L HN 0.271 nan 8.230 nan 0.000 0.446 313 R N -0.024 120.470 120.500 -0.009 0.000 2.555 313 R HA 0.158 4.497 4.340 -0.000 0.000 0.272 313 R C 1.268 177.572 176.300 0.007 0.000 1.089 313 R CA 0.503 56.603 56.100 -0.000 0.000 1.126 313 R CB 0.002 30.304 30.300 0.003 0.000 1.250 313 R HN 0.324 nan 8.270 nan 0.000 0.551 314 G N 0.529 109.333 108.800 0.008 0.000 2.196 314 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.268 314 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.268 314 G C 0.614 175.520 174.900 0.010 0.000 0.975 314 G CA 0.806 45.912 45.100 0.010 0.000 0.648 314 G HN 0.369 nan 8.290 nan 0.000 0.538 315 D N -0.337 120.070 120.400 0.012 0.000 2.107 315 D HA 0.096 4.736 4.640 -0.000 0.000 0.204 315 D C 1.824 178.132 176.300 0.015 0.000 0.978 315 D CA 1.343 55.351 54.000 0.014 0.000 0.852 315 D CB -0.136 40.673 40.800 0.015 0.000 1.008 315 D HN 0.463 nan 8.370 nan 0.000 0.458 316 C N 0.724 120.034 119.300 0.017 0.000 2.548 316 C HA 0.427 4.886 4.460 -0.000 0.000 0.412 316 C C 0.358 175.359 174.990 0.018 0.000 1.588 316 C CA -0.776 58.253 59.018 0.019 0.000 1.861 316 C CB 1.491 29.243 27.740 0.019 0.000 1.983 316 C HN 0.175 nan 8.230 nan 0.000 0.497 317 E N 0.861 121.071 120.200 0.018 0.000 2.227 317 E HA 0.310 4.659 4.350 -0.000 0.000 0.268 317 E C -2.470 174.140 176.600 0.016 0.000 0.990 317 E CA -2.004 54.401 56.400 0.007 0.000 0.856 317 E CB 0.328 30.031 29.700 0.005 0.000 1.159 317 E HN 0.286 nan 8.360 nan 0.000 0.401 318 P HA 0.126 nan 4.420 nan 0.000 0.249 318 P C 0.287 177.585 177.300 -0.003 0.000 1.737 318 P CA 0.181 63.262 63.100 -0.031 0.000 1.128 318 P CB -0.046 31.456 31.700 -0.330 0.000 1.942 319 E N 0.567 120.781 120.200 0.024 0.000 2.236 319 E HA -0.174 4.176 4.350 -0.000 0.000 0.205 319 E C -0.040 176.581 176.600 0.035 0.000 1.028 319 E CA 1.302 57.723 56.400 0.035 0.000 0.827 319 E CB -0.040 29.680 29.700 0.033 0.000 0.735 319 E HN 0.320 nan 8.360 nan 0.000 0.470 320 T N 1.524 116.113 114.554 0.059 0.000 3.141 320 T HA 0.093 4.443 4.350 -0.000 0.000 0.377 320 T C -0.820 173.910 174.700 0.050 0.000 1.258 320 T CA -0.743 61.395 62.100 0.063 0.000 1.263 320 T CB 0.636 69.573 68.868 0.115 0.000 1.066 320 T HN 0.156 nan 8.240 nan 0.000 0.546 321 D N 1.265 121.641 120.400 -0.040 0.000 2.511 321 D HA 0.358 4.997 4.640 -0.000 0.000 0.276 321 D C 1.716 177.976 176.300 -0.068 0.000 1.220 321 D CA -0.496 53.422 54.000 -0.137 0.000 1.077 321 D CB 0.022 40.699 40.800 -0.205 0.000 1.126 321 D HN 0.277 nan 8.370 nan 0.000 0.583 322 G N -0.688 108.056 108.800 -0.092 0.000 2.440 322 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.218 322 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.218 322 G C 1.630 176.510 174.900 -0.033 0.000 1.154 322 G CA 0.482 45.548 45.100 -0.057 0.000 0.767 322 G HN 0.440 nan 8.290 nan 0.000 0.552 323 R N -0.179 120.301 120.500 -0.032 0.000 2.115 323 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 323 R C 2.411 178.727 176.300 0.027 0.000 1.100 323 R CA 1.096 57.194 56.100 -0.002 0.000 0.980 323 R CB -0.124 30.172 30.300 -0.006 0.000 0.875 323 R HN 0.357 nan 8.270 nan 0.000 0.445 324 E N -0.010 120.200 120.200 0.018 0.000 2.268 324 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 324 E C 1.736 178.356 176.600 0.033 0.000 0.995 324 E CA 1.235 57.658 56.400 0.038 0.000 0.836 324 E CB -0.128 29.591 29.700 0.031 0.000 0.763 324 E HN 0.373 nan 8.360 nan 0.000 0.491 325 G N 0.098 108.911 108.800 0.022 0.000 2.430 325 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 325 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 325 G C 1.432 176.368 174.900 0.060 0.000 1.146 325 G CA 0.235 45.350 45.100 0.025 0.000 0.793 325 G HN 0.267 nan 8.290 nan 0.000 0.537 326 L N -0.126 121.145 121.223 0.080 0.000 2.265 326 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 326 L C 2.902 179.902 176.870 0.216 0.000 1.117 326 L CA 0.875 55.824 54.840 0.181 0.000 0.782 326 L CB -0.109 42.039 42.059 0.150 0.000 0.914 326 L HN 0.261 nan 8.230 nan 0.000 0.441 327 Q N -0.175 119.697 119.800 0.119 0.000 2.062 327 Q HA -0.134 4.206 4.340 -0.000 0.000 0.196 327 Q C 2.446 178.470 176.000 0.040 0.000 0.967 327 Q CA 1.889 57.741 55.803 0.082 0.000 0.832 327 Q CB 0.022 28.810 28.738 0.084 0.000 0.899 327 Q HN 0.511 nan 8.270 nan 0.000 0.442 328 S N -0.576 115.150 115.700 0.043 0.000 2.436 328 S HA -0.080 4.389 4.470 -0.000 0.000 0.228 328 S C 1.801 176.399 174.600 -0.003 0.000 1.014 328 S CA 0.692 58.900 58.200 0.013 0.000 0.950 328 S CB -0.354 62.853 63.200 0.011 0.000 0.784 328 S HN 0.339 nan 8.310 nan 0.000 0.504 329 L N 2.180 123.436 121.223 0.055 0.000 2.083 329 L HA 0.168 4.508 4.340 -0.000 0.000 0.209 329 L C 2.668 179.530 176.870 -0.012 0.000 1.083 329 L CA 1.568 56.459 54.840 0.085 0.000 0.752 329 L CB -1.253 40.947 42.059 0.234 0.000 0.899 329 L HN 0.364 nan 8.230 nan 0.000 0.433 330 A N -0.679 122.079 122.820 -0.104 0.000 1.877 330 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 330 A C 2.336 179.689 177.584 -0.385 0.000 1.186 330 A CA 1.977 53.697 52.037 -0.529 0.000 0.620 330 A CB -0.933 17.728 19.000 -0.564 0.000 0.822 330 A HN 0.459 nan 8.150 nan 0.000 0.443 331 L N -0.624 120.458 121.223 -0.236 0.000 1.989 331 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 331 L C 2.648 179.375 176.870 -0.239 0.000 1.071 331 L CA 1.460 56.172 54.840 -0.214 0.000 0.749 331 L CB -0.411 41.569 42.059 -0.132 0.000 0.890 331 L HN 0.427 nan 8.230 nan 0.000 0.431 332 L N -1.030 120.059 121.223 -0.223 0.000 2.043 332 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 332 L C 2.513 179.121 176.870 -0.437 0.000 1.075 332 L CA 1.829 56.463 54.840 -0.345 0.000 0.752 332 L CB -0.806 41.078 42.059 -0.291 0.000 0.891 332 L HN 0.301 nan 8.230 nan 0.000 0.432 333 T N -0.504 113.861 114.554 -0.315 0.000 2.777 333 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 333 T C 1.956 176.507 174.700 -0.248 0.000 1.040 333 T CA 1.252 63.200 62.100 -0.252 0.000 1.141 333 T CB -0.170 68.525 68.868 -0.288 0.000 0.868 333 T HN 0.457 nan 8.240 nan 0.000 0.444 334 A N 0.910 123.548 122.820 -0.304 0.000 1.930 334 A HA 0.044 4.363 4.320 -0.000 0.000 0.217 334 A C 2.251 179.684 177.584 -0.252 0.000 1.175 334 A CA 0.983 52.855 52.037 -0.276 0.000 0.627 334 A CB -0.685 18.141 19.000 -0.290 0.000 0.815 334 A HN 0.504 nan 8.150 nan 0.000 0.443 335 I N -1.576 118.831 120.570 -0.272 0.000 2.142 335 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 335 I C 2.337 178.381 176.117 -0.122 0.000 1.078 335 I CA 1.308 62.439 61.300 -0.281 0.000 1.343 335 I CB -0.406 37.341 38.000 -0.422 0.000 1.046 335 I HN 0.335 nan 8.210 nan 0.000 0.405 336 Y N 1.166 121.315 120.300 -0.251 0.000 2.293 336 Y HA -0.125 4.425 4.550 -0.001 0.000 0.291 336 Y C 2.679 178.442 175.900 -0.229 0.000 1.137 336 Y CA 0.916 58.899 58.100 -0.195 0.000 1.202 336 Y CB -0.783 37.610 38.460 -0.112 0.000 0.990 336 Y HN 0.140 nan 8.280 nan 0.000 0.537 337 R N -1.067 119.389 120.500 -0.072 0.000 2.092 337 R HA -0.111 4.228 4.340 -0.000 0.000 0.231 337 R C 2.611 178.793 176.300 -0.197 0.000 1.119 337 R CA 1.309 57.324 56.100 -0.142 0.000 0.970 337 R CB -0.413 29.793 30.300 -0.155 0.000 0.864 337 R HN 0.169 nan 8.270 nan 0.000 0.440 338 S N 0.631 116.180 115.700 -0.252 0.000 2.345 338 S HA -0.069 4.401 4.470 -0.000 0.000 0.219 338 S C 2.145 176.483 174.600 -0.438 0.000 1.031 338 S CA 1.002 58.965 58.200 -0.394 0.000 0.984 338 S CB -0.122 62.781 63.200 -0.495 0.000 0.874 338 S HN 0.380 nan 8.310 nan 0.000 0.451 339 A N 2.148 124.760 122.820 -0.347 0.000 1.903 339 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 339 A C 2.262 179.744 177.584 -0.170 0.000 1.191 339 A CA 2.040 53.931 52.037 -0.243 0.000 0.638 339 A CB -0.913 18.003 19.000 -0.141 0.000 0.823 339 A HN 0.657 nan 8.150 nan 0.000 0.451 340 R N -0.801 119.594 120.500 -0.176 0.000 2.073 340 R HA -0.142 4.197 4.340 -0.000 0.000 0.234 340 R C 0.972 177.192 176.300 -0.133 0.000 1.134 340 R CA 1.863 57.869 56.100 -0.157 0.000 0.952 340 R CB -0.206 29.974 30.300 -0.200 0.000 0.850 340 R HN 0.478 nan 8.270 nan 0.000 0.433 341 D N -1.544 118.761 120.400 -0.158 0.000 2.346 341 D HA 0.099 4.738 4.640 -0.000 0.000 0.206 341 D C 0.833 177.074 176.300 -0.098 0.000 1.001 341 D CA 1.008 54.937 54.000 -0.120 0.000 0.871 341 D CB 0.696 41.424 40.800 -0.120 0.000 0.943 341 D HN 0.518 nan 8.370 nan 0.000 0.518 342 G N 1.273 109.983 108.800 -0.150 0.000 2.176 342 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 342 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 342 G C 0.402 175.321 174.900 0.032 0.000 1.024 342 G CA 0.718 45.785 45.100 -0.055 0.000 0.755 342 G HN 0.455 nan 8.290 nan 0.000 0.507 343 V N -3.772 116.087 119.914 -0.091 0.000 3.074 343 V HA 0.853 4.973 4.120 -0.000 0.000 0.314 343 V C 0.567 176.629 176.094 -0.054 0.000 1.117 343 V CA -1.280 61.032 62.300 0.020 0.000 1.014 343 V CB 1.760 33.574 31.823 -0.015 0.000 1.057 343 V HN 0.542 nan 8.190 nan 0.000 0.438 344 R N 1.981 122.545 120.500 0.105 0.000 2.491 344 R HA 0.419 4.758 4.340 -0.000 0.000 0.283 344 R C -1.029 175.229 176.300 -0.070 0.000 1.072 344 R CA -0.370 55.761 56.100 0.052 0.000 1.048 344 R CB 0.510 30.852 30.300 0.070 0.000 0.983 344 R HN 0.750 nan 8.270 nan 0.000 0.450 345 I N 7.455 127.949 120.570 -0.127 0.000 2.382 345 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 345 I C -2.154 173.876 176.117 -0.145 0.000 1.002 345 I CA -2.702 58.509 61.300 -0.147 0.000 1.135 345 I CB 1.446 39.328 38.000 -0.196 0.000 1.288 345 I HN 0.588 nan 8.210 nan 0.000 0.448 346 P HA 0.456 nan 4.420 nan 0.000 0.286 346 P C -0.801 176.411 177.300 -0.146 0.000 1.261 346 P CA -0.563 62.465 63.100 -0.121 0.000 0.821 346 P CB 1.857 33.505 31.700 -0.086 0.000 1.013 347 L N 3.103 124.234 121.223 -0.152 0.000 2.387 347 L HA 0.517 4.856 4.340 -0.000 0.000 0.266 347 L C -1.546 175.263 176.870 -0.102 0.000 1.059 347 L CA -2.054 52.693 54.840 -0.156 0.000 0.801 347 L CB 0.338 42.291 42.059 -0.176 0.000 1.223 347 L HN 0.323 nan 8.230 nan 0.000 0.456 348 P HA 0.221 nan 4.420 nan 0.000 0.276 348 P C -0.857 176.377 177.300 -0.110 0.000 1.244 348 P CA -0.491 62.556 63.100 -0.089 0.000 0.801 348 P CB 0.782 32.474 31.700 -0.014 0.000 1.006 349 L N 1.575 122.680 121.223 -0.195 0.000 2.439 349 L HA 0.125 4.464 4.340 -0.000 0.000 0.269 349 L C 1.165 178.059 176.870 0.041 0.000 1.179 349 L CA -0.302 54.413 54.840 -0.209 0.000 0.828 349 L CB -0.162 41.492 42.059 -0.675 0.000 1.106 349 L HN 0.363 nan 8.230 nan 0.000 0.467 350 D N 0.000 120.432 120.400 0.053 0.000 6.856 350 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 350 D CA 0.000 54.074 54.000 0.123 0.000 0.868 350 D CB 0.000 40.842 40.800 0.070 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683