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 2v7x_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE AREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.300 176.300 0.000 0.000 0.893 8 R CA 0.000 56.102 56.100 0.003 0.000 0.921 8 R CB 0.000 30.306 30.300 0.009 0.000 0.687 9 P HA 0.171 nan 4.420 nan 0.000 0.267 9 P C -0.200 177.082 177.300 -0.029 0.000 1.200 9 P CA 0.175 63.255 63.100 -0.034 0.000 0.772 9 P CB 1.171 32.840 31.700 -0.051 0.000 0.855 10 I N 2.514 123.058 120.570 -0.045 0.000 2.465 10 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 10 I C 0.172 176.198 176.117 -0.151 0.000 1.014 10 I CA -0.958 60.318 61.300 -0.039 0.000 1.093 10 I CB 1.771 39.815 38.000 0.073 0.000 1.267 10 I HN 0.152 nan 8.210 nan 0.000 0.431 11 I N 5.409 125.886 120.570 -0.155 0.000 2.362 11 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 11 I C 0.190 176.223 176.117 -0.141 0.000 0.994 11 I CA -0.459 60.714 61.300 -0.210 0.000 1.158 11 I CB 1.696 39.564 38.000 -0.220 0.000 1.315 11 I HN 0.570 nan 8.210 nan 0.000 0.451 12 A N 7.000 129.666 122.820 -0.257 0.000 2.260 12 A HA 0.605 4.925 4.320 -0.000 0.000 0.308 12 A C -1.021 176.642 177.584 0.131 0.000 1.254 12 A CA -0.230 51.746 52.037 -0.101 0.000 0.874 12 A CB 0.432 19.194 19.000 -0.397 0.000 1.153 12 A HN 0.530 nan 8.150 nan 0.000 0.527 13 F N 4.493 124.457 119.950 0.024 0.000 2.427 13 F HA 0.600 5.127 4.527 -0.000 0.000 0.348 13 F C -0.568 175.254 175.800 0.036 0.000 1.125 13 F CA -1.746 56.307 58.000 0.089 0.000 0.989 13 F CB 1.672 40.768 39.000 0.159 0.000 1.165 13 F HN 0.478 nan 8.300 nan 0.000 0.442 14 M N 6.773 126.430 119.600 0.094 0.000 2.190 14 M HA 0.454 4.934 4.480 -0.000 0.000 0.312 14 M C -1.178 175.070 176.300 -0.088 0.000 0.990 14 M CA 0.035 55.245 55.300 -0.151 0.000 0.927 14 M CB 1.196 33.821 32.600 0.041 0.000 1.571 14 M HN 0.764 nan 8.290 nan 0.000 0.427 15 S N 2.779 118.372 115.700 -0.179 0.000 2.732 15 S HA 0.642 5.112 4.470 -0.000 0.000 0.293 15 S C -0.324 174.289 174.600 0.020 0.000 1.159 15 S CA -0.534 57.678 58.200 0.020 0.000 0.847 15 S CB 1.725 64.922 63.200 -0.005 0.000 1.169 15 S HN 0.662 nan 8.310 nan 0.000 0.501 16 D N -0.072 120.355 120.400 0.046 0.000 2.424 16 D HA 0.185 4.825 4.640 -0.000 0.000 0.220 16 D C 1.132 177.407 176.300 -0.042 0.000 1.150 16 D CA -0.251 53.729 54.000 -0.032 0.000 0.831 16 D CB -0.493 40.256 40.800 -0.085 0.000 0.981 16 D HN 0.462 nan 8.370 nan 0.000 0.500 17 L N 0.102 121.328 121.223 0.004 0.000 2.395 17 L HA 0.206 4.546 4.340 -0.000 0.000 0.218 17 L C 1.407 178.238 176.870 -0.065 0.000 1.130 17 L CA 0.574 55.398 54.840 -0.026 0.000 0.826 17 L CB -0.723 41.338 42.059 0.003 0.000 0.941 17 L HN 0.338 nan 8.230 nan 0.000 0.451 18 G N 0.453 109.225 108.800 -0.047 0.000 2.796 18 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.226 18 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.226 18 G C 0.269 175.134 174.900 -0.059 0.000 1.381 18 G CA -0.097 44.972 45.100 -0.052 0.000 0.867 18 G HN 0.249 nan 8.290 nan 0.000 0.552 19 T N -4.151 110.374 114.554 -0.048 0.000 3.442 19 T HA 0.486 4.835 4.350 -0.000 0.000 0.295 19 T C 1.351 176.028 174.700 -0.039 0.000 1.007 19 T CA 1.090 63.163 62.100 -0.045 0.000 0.962 19 T CB 0.122 68.981 68.868 -0.016 0.000 1.187 19 T HN 1.680 nan 8.240 nan 0.000 0.490 20 T N -1.384 113.144 114.554 -0.044 0.000 3.040 20 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 20 T C 0.314 174.996 174.700 -0.030 0.000 1.058 20 T CA 0.162 62.240 62.100 -0.038 0.000 0.988 20 T CB 0.042 68.883 68.868 -0.045 0.000 0.993 20 T HN 0.609 nan 8.240 nan 0.000 0.519 21 D N 0.639 121.022 120.400 -0.028 0.000 2.798 21 D HA 0.148 4.788 4.640 -0.000 0.000 0.308 21 D C -0.417 175.883 176.300 0.000 0.000 1.187 21 D CA -0.549 53.442 54.000 -0.015 0.000 1.033 21 D CB 0.322 41.110 40.800 -0.020 0.000 1.445 21 D HN 0.048 nan 8.370 nan 0.000 0.550 22 D N -0.701 119.712 120.400 0.021 0.000 2.319 22 D HA 0.025 4.665 4.640 -0.000 0.000 0.230 22 D C 0.770 177.127 176.300 0.095 0.000 1.094 22 D CA -0.092 53.937 54.000 0.047 0.000 0.856 22 D CB 0.073 40.903 40.800 0.051 0.000 0.915 22 D HN 0.163 nan 8.370 nan 0.000 0.517 23 S N 0.194 115.952 115.700 0.097 0.000 2.353 23 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 23 S C 2.190 176.970 174.600 0.300 0.000 1.035 23 S CA 1.032 59.373 58.200 0.236 0.000 1.025 23 S CB -0.257 62.993 63.200 0.084 0.000 0.902 23 S HN 0.227 nan 8.310 nan 0.000 0.440 24 V N 2.013 121.998 119.914 0.119 0.000 2.343 24 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 24 V C 2.605 178.796 176.094 0.162 0.000 1.051 24 V CA 1.660 64.018 62.300 0.096 0.000 1.036 24 V CB -1.228 30.412 31.823 -0.305 0.000 0.654 24 V HN 0.545 nan 8.190 nan 0.000 0.451 25 A N -0.768 122.115 122.820 0.105 0.000 1.933 25 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 25 A C 2.180 179.824 177.584 0.101 0.000 1.175 25 A CA 1.889 53.989 52.037 0.104 0.000 0.628 25 A CB -0.449 18.595 19.000 0.074 0.000 0.814 25 A HN 0.638 nan 8.150 nan 0.000 0.444 26 Q N -0.922 118.943 119.800 0.108 0.000 2.084 26 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 26 Q C 2.352 178.342 176.000 -0.017 0.000 0.978 26 Q CA 1.699 57.538 55.803 0.061 0.000 0.844 26 Q CB -0.517 28.286 28.738 0.107 0.000 0.898 26 Q HN 0.772 nan 8.270 nan 0.000 0.426 27 C N 0.887 120.180 119.300 -0.011 0.000 2.436 27 C HA -0.135 4.324 4.460 -0.000 0.000 0.277 27 C C 2.477 177.381 174.990 -0.142 0.000 1.241 27 C CA 0.783 59.726 59.018 -0.126 0.000 1.721 27 C CB -0.707 27.010 27.740 -0.039 0.000 2.043 27 C HN 0.477 nan 8.230 nan 0.000 0.472 28 K N 0.598 120.991 120.400 -0.012 0.000 2.032 28 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 28 K C 2.265 178.928 176.600 0.105 0.000 1.048 28 K CA 1.692 57.989 56.287 0.017 0.000 0.927 28 K CB -0.646 31.979 32.500 0.209 0.000 0.712 28 K HN 0.592 nan 8.250 nan 0.000 0.441 29 G N 1.633 110.504 108.800 0.120 0.000 2.513 29 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 29 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 29 G C 1.470 176.396 174.900 0.043 0.000 1.160 29 G CA 1.014 46.181 45.100 0.112 0.000 0.767 29 G HN 0.132 nan 8.290 nan 0.000 0.571 30 L N -0.392 120.802 121.223 -0.048 0.000 2.141 30 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 30 L C 3.094 179.862 176.870 -0.169 0.000 1.094 30 L CA 0.753 55.528 54.840 -0.109 0.000 0.763 30 L CB -0.291 41.677 42.059 -0.152 0.000 0.908 30 L HN 0.246 nan 8.230 nan 0.000 0.437 31 M N -1.606 117.856 119.600 -0.230 0.000 2.117 31 M HA -0.218 4.262 4.480 -0.000 0.000 0.262 31 M C 2.245 178.355 176.300 -0.317 0.000 1.065 31 M CA 1.961 57.052 55.300 -0.348 0.000 1.114 31 M CB -0.425 31.887 32.600 -0.481 0.000 1.361 31 M HN 0.102 nan 8.290 nan 0.000 0.408 32 Y N -0.184 120.056 120.300 -0.100 0.000 2.293 32 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 32 Y C 2.758 178.611 175.900 -0.078 0.000 1.137 32 Y CA 1.184 59.240 58.100 -0.074 0.000 1.202 32 Y CB -0.769 37.663 38.460 -0.046 0.000 0.990 32 Y HN 0.203 nan 8.280 nan 0.000 0.537 33 S N 0.118 115.844 115.700 0.044 0.000 2.356 33 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 33 S C 2.031 176.593 174.600 -0.064 0.000 1.032 33 S CA 1.551 59.745 58.200 -0.010 0.000 1.005 33 S CB -0.445 62.736 63.200 -0.032 0.000 0.867 33 S HN 0.376 nan 8.310 nan 0.000 0.449 34 I N -0.360 120.121 120.570 -0.148 0.000 2.406 34 I HA -0.008 4.162 4.170 -0.000 0.000 0.249 34 I C 0.951 176.963 176.117 -0.175 0.000 1.122 34 I CA 0.559 61.715 61.300 -0.240 0.000 1.431 34 I CB 0.155 37.855 38.000 -0.501 0.000 1.087 34 I HN 0.274 nan 8.210 nan 0.000 0.424 35 C N 2.237 121.447 119.300 -0.149 0.000 2.816 35 C HA 0.376 4.836 4.460 -0.000 0.000 0.255 35 C C -1.264 173.706 174.990 -0.033 0.000 1.141 35 C CA -1.739 57.218 59.018 -0.101 0.000 1.554 35 C CB -0.403 27.250 27.740 -0.144 0.000 1.778 35 C HN 0.111 nan 8.230 nan 0.000 0.429 36 P HA -0.117 nan 4.420 nan 0.000 0.217 36 P C 0.846 178.202 177.300 0.093 0.000 1.151 36 P CA 1.654 64.791 63.100 0.062 0.000 0.849 36 P CB 0.193 31.911 31.700 0.031 0.000 0.787 37 D N -1.457 118.973 120.400 0.051 0.000 2.349 37 D HA 0.008 4.648 4.640 -0.000 0.000 0.224 37 D C 0.654 176.992 176.300 0.063 0.000 1.029 37 D CA 0.128 54.159 54.000 0.052 0.000 0.879 37 D CB -0.307 40.505 40.800 0.021 0.000 0.906 37 D HN 0.022 nan 8.370 nan 0.000 0.528 38 V N 0.613 120.555 119.914 0.046 0.000 2.924 38 V HA 0.101 4.221 4.120 -0.000 0.000 0.305 38 V C 0.176 176.312 176.094 0.071 0.000 1.073 38 V CA 0.347 62.633 62.300 -0.024 0.000 1.098 38 V CB 1.471 33.183 31.823 -0.184 0.000 1.000 38 V HN 0.010 nan 8.190 nan 0.000 0.484 39 T N 5.375 119.952 114.554 0.039 0.000 2.770 39 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 39 T C -0.573 174.145 174.700 0.029 0.000 0.988 39 T CA -0.261 61.906 62.100 0.113 0.000 0.957 39 T CB 1.248 70.187 68.868 0.118 0.000 0.930 39 T HN 0.495 nan 8.240 nan 0.000 0.443 40 V N 4.662 124.596 119.914 0.034 0.000 2.383 40 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 40 V C 0.101 176.291 176.094 0.160 0.000 1.036 40 V CA -0.652 61.654 62.300 0.010 0.000 0.889 40 V CB 1.245 33.014 31.823 -0.090 0.000 0.985 40 V HN 0.656 nan 8.190 nan 0.000 0.459 41 V N 4.428 124.450 119.914 0.180 0.000 2.370 41 V HA 0.334 4.454 4.120 -0.000 0.000 0.283 41 V C -0.041 176.201 176.094 0.246 0.000 1.023 41 V CA -0.798 61.648 62.300 0.244 0.000 0.857 41 V CB 1.628 33.673 31.823 0.369 0.000 0.985 41 V HN 0.788 nan 8.190 nan 0.000 0.443 42 D N 3.562 124.100 120.400 0.230 0.000 2.383 42 D HA 0.181 4.821 4.640 -0.000 0.000 0.252 42 D C 0.810 177.147 176.300 0.061 0.000 1.166 42 D CA 0.042 54.143 54.000 0.168 0.000 0.879 42 D CB 2.417 43.333 40.800 0.194 0.000 1.164 42 D HN 0.234 nan 8.370 nan 0.000 0.462 43 V N 1.915 121.793 119.914 -0.061 0.000 2.278 43 V HA -0.018 4.102 4.120 -0.000 0.000 0.238 43 V C 0.912 176.886 176.094 -0.201 0.000 1.039 43 V CA 1.021 63.297 62.300 -0.040 0.000 1.017 43 V CB -0.092 31.725 31.823 -0.010 0.000 0.657 43 V HN 0.908 nan 8.190 nan 0.000 0.462 44 C N -1.945 117.077 119.300 -0.464 0.000 3.275 44 C HA 0.525 4.985 4.460 -0.000 0.000 0.345 44 C C -0.174 174.339 174.990 -0.795 0.000 1.257 44 C CA -0.750 57.947 59.018 -0.534 0.000 1.203 44 C CB 0.681 28.154 27.740 -0.446 0.000 1.492 44 C HN 0.528 nan 8.230 nan 0.000 0.484 45 H N 0.694 119.624 119.070 -0.233 0.000 2.885 45 H HA 0.232 4.788 4.556 -0.000 0.000 0.254 45 H C 1.229 176.438 175.328 -0.198 0.000 1.185 45 H CA 0.814 56.724 56.048 -0.230 0.000 1.029 45 H CB 0.685 30.314 29.762 -0.222 0.000 1.743 45 H HN 0.881 nan 8.280 nan 0.000 0.632 46 S N 0.020 115.617 115.700 -0.172 0.000 2.578 46 S HA 0.090 4.560 4.470 -0.000 0.000 0.231 46 S C 0.964 175.467 174.600 -0.160 0.000 0.994 46 S CA -0.652 57.453 58.200 -0.158 0.000 0.956 46 S CB -0.176 62.922 63.200 -0.170 0.000 0.870 46 S HN 0.312 nan 8.310 nan 0.000 0.494 47 M N 1.435 120.940 119.600 -0.158 0.000 2.252 47 M HA 0.235 4.715 4.480 -0.000 0.000 0.321 47 M C -0.305 175.969 176.300 -0.043 0.000 1.070 47 M CA 0.326 55.633 55.300 0.012 0.000 1.143 47 M CB -0.562 32.139 32.600 0.168 0.000 1.498 47 M HN -0.071 nan 8.290 nan 0.000 0.445 48 T N 4.045 118.592 114.554 -0.012 0.000 2.831 48 T HA 0.168 4.518 4.350 -0.000 0.000 0.291 48 T C -2.264 172.299 174.700 -0.228 0.000 0.981 48 T CA -0.396 61.635 62.100 -0.116 0.000 1.174 48 T CB -0.532 68.300 68.868 -0.059 0.000 0.929 48 T HN 0.525 nan 8.240 nan 0.000 0.532 49 P HA -0.072 nan 4.420 nan 0.000 0.262 49 P C 0.268 177.124 177.300 -0.741 0.000 1.182 49 P CA 0.239 62.784 63.100 -0.925 0.000 0.761 49 P CB 0.128 30.777 31.700 -1.752 0.000 0.795 50 W N 0.052 121.379 121.300 0.045 0.000 2.062 50 W HA -0.170 4.490 4.660 -0.000 0.000 0.257 50 W C -0.037 176.490 176.519 0.014 0.000 1.024 50 W CA 0.276 57.642 57.345 0.035 0.000 0.471 50 W CB -2.275 27.203 29.460 0.029 0.000 2.039 50 W HN 0.359 nan 8.180 nan 0.000 1.321 51 D N 2.014 122.473 120.400 0.099 0.000 2.468 51 D HA 0.335 4.975 4.640 -0.000 0.000 0.218 51 D C 1.435 177.734 176.300 -0.002 0.000 1.155 51 D CA 0.681 54.701 54.000 0.032 0.000 0.924 51 D CB 0.734 41.528 40.800 -0.010 0.000 1.029 51 D HN -0.010 nan 8.370 nan 0.000 0.515 52 V N 1.830 121.741 119.914 -0.005 0.000 2.515 52 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 52 V C 1.676 177.699 176.094 -0.119 0.000 1.058 52 V CA 1.274 63.583 62.300 0.015 0.000 1.064 52 V CB -0.493 31.399 31.823 0.115 0.000 0.675 52 V HN 0.197 nan 8.190 nan 0.000 0.461 53 E N 0.721 120.665 120.200 -0.426 0.000 2.107 53 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 53 E C 2.264 178.678 176.600 -0.310 0.000 0.982 53 E CA 1.473 57.446 56.400 -0.712 0.000 0.809 53 E CB -0.262 28.947 29.700 -0.819 0.000 0.756 53 E HN 0.855 nan 8.360 nan 0.000 0.459 54 E N 0.032 120.099 120.200 -0.222 0.000 2.072 54 E HA -0.126 4.223 4.350 -0.000 0.000 0.190 54 E C 2.158 178.586 176.600 -0.287 0.000 0.982 54 E CA 1.096 57.356 56.400 -0.233 0.000 0.803 54 E CB -0.244 29.388 29.700 -0.114 0.000 0.755 54 E HN 0.292 nan 8.360 nan 0.000 0.453 55 G N 0.904 109.679 108.800 -0.042 0.000 2.442 55 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 55 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 55 G C 1.666 176.610 174.900 0.073 0.000 1.141 55 G CA 1.019 46.194 45.100 0.125 0.000 0.763 55 G HN 0.419 nan 8.290 nan 0.000 0.554 56 A N 0.568 123.418 122.820 0.050 0.000 1.940 56 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 56 A C 2.320 179.919 177.584 0.026 0.000 1.176 56 A CA 1.902 54.005 52.037 0.110 0.000 0.631 56 A CB -0.444 18.731 19.000 0.293 0.000 0.814 56 A HN 0.373 nan 8.150 nan 0.000 0.446 57 R N -1.882 118.534 120.500 -0.139 0.000 2.152 57 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 57 R C 1.219 177.468 176.300 -0.085 0.000 1.117 57 R CA 1.450 57.447 56.100 -0.173 0.000 0.981 57 R CB -0.271 29.822 30.300 -0.345 0.000 0.870 57 R HN 0.635 nan 8.270 nan 0.000 0.451 58 Y N -0.468 119.896 120.300 0.107 0.000 2.546 58 Y HA 0.060 4.610 4.550 -0.000 0.000 0.287 58 Y C 1.624 177.583 175.900 0.098 0.000 1.158 58 Y CA 0.178 58.338 58.100 0.099 0.000 1.307 58 Y CB 0.096 38.590 38.460 0.057 0.000 1.036 58 Y HN 0.190 nan 8.280 nan 0.000 0.532 59 I N -5.692 115.012 120.570 0.223 0.000 4.456 59 I HA 0.166 4.336 4.170 -0.000 0.000 0.329 59 I C 1.578 177.788 176.117 0.155 0.000 1.313 59 I CA 0.252 61.663 61.300 0.184 0.000 1.205 59 I CB -0.307 37.856 38.000 0.271 0.000 1.179 59 I HN -0.152 nan 8.210 nan 0.000 0.419 60 V N 2.505 122.505 119.914 0.144 0.000 2.515 60 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 60 V C 1.571 177.836 176.094 0.286 0.000 1.058 60 V CA 2.474 64.871 62.300 0.162 0.000 1.064 60 V CB -0.446 31.436 31.823 0.099 0.000 0.675 60 V HN 0.452 nan 8.190 nan 0.000 0.461 61 D N -0.700 119.847 120.400 0.246 0.000 2.349 61 D HA 0.128 4.768 4.640 -0.000 0.000 0.214 61 D C 1.898 178.438 176.300 0.399 0.000 1.063 61 D CA 0.237 54.428 54.000 0.319 0.000 0.847 61 D CB 0.396 41.400 40.800 0.339 0.000 0.933 61 D HN 0.423 nan 8.370 nan 0.000 0.513 62 L N 0.788 122.138 121.223 0.212 0.000 2.072 62 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 62 L C -0.453 176.571 176.870 0.256 0.000 1.079 62 L CA 1.115 56.098 54.840 0.239 0.000 0.752 62 L CB -1.461 40.431 42.059 -0.277 0.000 0.906 62 L HN -0.032 nan 8.230 nan 0.000 0.436 63 P HA -0.223 nan 4.420 nan 0.000 0.215 63 P C 1.215 178.400 177.300 -0.191 0.000 1.157 63 P CA 1.525 64.358 63.100 -0.446 0.000 0.874 63 P CB -0.150 31.120 31.700 -0.717 0.000 0.790 64 R N -1.670 118.809 120.500 -0.035 0.000 2.237 64 R HA -0.022 4.318 4.340 -0.000 0.000 0.219 64 R C 1.459 177.753 176.300 -0.010 0.000 1.080 64 R CA 1.243 57.371 56.100 0.047 0.000 0.995 64 R CB -1.280 29.010 30.300 -0.017 0.000 0.875 64 R HN 0.167 nan 8.270 nan 0.000 0.462 65 F N 0.121 120.258 119.950 0.311 0.000 2.615 65 F HA 0.266 4.793 4.527 -0.000 0.000 0.297 65 F C 0.509 176.384 175.800 0.124 0.000 1.124 65 F CA 0.060 58.189 58.000 0.214 0.000 1.451 65 F CB 0.088 39.178 39.000 0.150 0.000 1.103 65 F HN -0.165 nan 8.300 nan 0.000 0.569 66 F N 0.135 120.345 119.950 0.433 0.000 2.470 66 F HA 0.444 4.971 4.527 -0.000 0.000 0.329 66 F C -2.062 173.991 175.800 0.422 0.000 1.072 66 F CA -2.957 55.291 58.000 0.413 0.000 0.989 66 F CB 0.610 39.871 39.000 0.436 0.000 1.193 66 F HN -0.386 nan 8.300 nan 0.000 0.481 67 P HA 0.014 nan 4.420 nan 0.000 0.266 67 P C -0.898 176.525 177.300 0.205 0.000 1.195 67 P CA -0.051 63.191 63.100 0.237 0.000 0.768 67 P CB 0.378 32.150 31.700 0.120 0.000 0.838 68 E N 1.187 121.386 120.200 -0.002 0.000 2.442 68 E HA 0.207 4.557 4.350 -0.000 0.000 0.262 68 E C 1.235 177.666 176.600 -0.281 0.000 1.004 68 E CA 1.025 57.214 56.400 -0.353 0.000 0.928 68 E CB -0.221 29.337 29.700 -0.238 0.000 0.937 68 E HN 0.786 nan 8.360 nan 0.000 0.446 69 G N 2.629 111.181 108.800 -0.413 0.000 2.175 69 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 69 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 69 G C 0.442 175.233 174.900 -0.182 0.000 0.982 69 G CA 0.153 45.119 45.100 -0.223 0.000 0.641 69 G HN 0.530 nan 8.290 nan 0.000 0.527 70 T N 0.923 115.374 114.554 -0.172 0.000 2.940 70 T HA 0.432 4.782 4.350 -0.000 0.000 0.309 70 T C 0.494 174.931 174.700 -0.438 0.000 1.056 70 T CA 0.338 62.286 62.100 -0.254 0.000 1.137 70 T CB 2.032 70.756 68.868 -0.240 0.000 0.976 70 T HN 0.477 nan 8.240 nan 0.000 0.547 71 V N 4.330 123.943 119.914 -0.502 0.000 2.398 71 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 71 V C -0.587 175.109 176.094 -0.663 0.000 1.026 71 V CA -0.769 61.275 62.300 -0.427 0.000 0.868 71 V CB 0.957 32.655 31.823 -0.208 0.000 0.982 71 V HN 0.713 nan 8.190 nan 0.000 0.443 72 F N 3.289 123.045 119.950 -0.323 0.000 2.361 72 F HA 0.650 5.177 4.527 0.000 0.000 0.364 72 F C 0.659 176.369 175.800 -0.149 0.000 1.120 72 F CA -0.581 57.177 58.000 -0.404 0.000 1.102 72 F CB 1.294 39.698 39.000 -0.994 0.000 1.183 72 F HN 0.512 nan 8.300 nan 0.000 0.476 73 A N 2.815 125.706 122.820 0.118 0.000 2.294 73 A HA 0.615 4.935 4.320 -0.000 0.000 0.316 73 A C -0.053 177.749 177.584 0.363 0.000 1.359 73 A CA -0.423 51.727 52.037 0.188 0.000 0.956 73 A CB -0.251 18.777 19.000 0.046 0.000 1.155 73 A HN 0.700 nan 8.150 nan 0.000 0.544 74 T N -0.522 114.226 114.554 0.324 0.000 2.840 74 T HA 0.694 5.043 4.350 -0.000 0.000 0.287 74 T C -0.592 174.272 174.700 0.274 0.000 0.991 74 T CA -0.505 61.782 62.100 0.311 0.000 0.964 74 T CB 1.537 70.600 68.868 0.325 0.000 0.954 74 T HN 0.784 nan 8.240 nan 0.000 0.438 75 T N 1.699 116.415 114.554 0.270 0.000 3.172 75 T HA 0.567 4.917 4.350 -0.000 0.000 0.320 75 T C -1.273 173.562 174.700 0.225 0.000 1.085 75 T CA -0.346 61.908 62.100 0.257 0.000 1.052 75 T CB 1.829 70.942 68.868 0.409 0.000 1.107 75 T HN 0.918 nan 8.240 nan 0.000 0.458 76 T N 4.242 118.901 114.554 0.175 0.000 2.824 76 T HA 0.600 4.950 4.350 -0.000 0.000 0.282 76 T C -1.457 173.390 174.700 0.244 0.000 0.993 76 T CA -0.371 61.857 62.100 0.213 0.000 0.967 76 T CB 0.924 69.887 68.868 0.158 0.000 0.960 76 T HN 0.675 nan 8.240 nan 0.000 0.441 77 Y N 6.534 127.010 120.300 0.293 0.000 2.470 77 Y HA 0.301 4.851 4.550 -0.000 0.000 0.352 77 Y C -1.613 174.420 175.900 0.221 0.000 0.967 77 Y CA -2.137 56.118 58.100 0.259 0.000 1.121 77 Y CB 1.495 40.126 38.460 0.285 0.000 1.149 77 Y HN 0.580 nan 8.280 nan 0.000 0.641 78 P HA -0.146 nan 4.420 nan 0.000 0.222 78 P C 0.959 178.297 177.300 0.063 0.000 1.147 78 P CA 1.138 64.310 63.100 0.120 0.000 0.790 78 P CB 0.288 31.964 31.700 -0.041 0.000 0.780 79 A N -0.456 122.482 122.820 0.196 0.000 2.359 79 A HA 0.120 4.440 4.320 -0.000 0.000 0.240 79 A C 1.004 178.614 177.584 0.043 0.000 1.306 79 A CA 0.012 52.129 52.037 0.133 0.000 0.898 79 A CB -1.337 17.773 19.000 0.185 0.000 0.956 79 A HN 0.155 nan 8.150 nan 0.000 0.497 80 T N -0.551 113.976 114.554 -0.044 0.000 2.934 80 T HA 0.362 4.712 4.350 -0.000 0.000 0.306 80 T C 1.485 175.669 174.700 -0.860 0.000 1.042 80 T CA 1.591 63.311 62.100 -0.635 0.000 1.145 80 T CB 0.112 68.786 68.868 -0.323 0.000 0.982 80 T HN 1.663 nan 8.240 nan 0.000 0.544 81 G N 3.100 110.784 108.800 -1.859 0.000 2.179 81 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 81 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 81 G C 0.387 175.077 174.900 -0.351 0.000 0.977 81 G CA 0.878 45.468 45.100 -0.851 0.000 0.641 81 G HN 1.323 nan 8.290 nan 0.000 0.533 82 T N -2.951 111.428 114.554 -0.291 0.000 2.880 82 T HA 0.591 4.941 4.350 -0.000 0.000 0.279 82 T C 1.743 176.519 174.700 0.127 0.000 0.990 82 T CA 1.010 63.093 62.100 -0.029 0.000 0.938 82 T CB 1.026 69.891 68.868 -0.006 0.000 1.206 82 T HN 0.794 nan 8.240 nan 0.000 0.573 83 T N -2.159 112.463 114.554 0.113 0.000 3.118 83 T HA 0.091 4.440 4.350 -0.000 0.000 0.260 83 T C 1.128 175.927 174.700 0.164 0.000 1.139 83 T CA 0.522 62.700 62.100 0.130 0.000 1.085 83 T CB -0.762 68.156 68.868 0.083 0.000 0.934 83 T HN 0.772 nan 8.240 nan 0.000 0.518 84 T N 2.337 117.012 114.554 0.202 0.000 2.906 84 T HA 0.231 4.581 4.350 -0.000 0.000 0.320 84 T C -0.141 174.731 174.700 0.285 0.000 1.088 84 T CA -0.214 62.026 62.100 0.232 0.000 1.120 84 T CB 0.130 69.165 68.868 0.280 0.000 1.000 84 T HN 0.203 nan 8.240 nan 0.000 0.550 85 R N 2.815 123.445 120.500 0.217 0.000 2.744 85 R HA 0.431 4.771 4.340 -0.000 0.000 0.279 85 R C -0.077 176.343 176.300 0.199 0.000 0.977 85 R CA -0.723 55.489 56.100 0.186 0.000 0.906 85 R CB 1.826 32.183 30.300 0.096 0.000 1.197 85 R HN 0.694 nan 8.270 nan 0.000 0.463 86 S N 0.291 116.124 115.700 0.222 0.000 2.569 86 S HA 0.076 4.546 4.470 -0.000 0.000 0.274 86 S C -0.030 174.632 174.600 0.104 0.000 1.353 86 S CA -0.403 57.906 58.200 0.181 0.000 1.023 86 S CB 0.814 64.134 63.200 0.200 0.000 0.876 86 S HN 0.363 nan 8.310 nan 0.000 0.540 87 V N 1.506 121.463 119.914 0.072 0.000 2.483 87 V HA 0.772 4.892 4.120 -0.000 0.000 0.295 87 V C -0.297 175.849 176.094 0.086 0.000 1.035 87 V CA -0.603 61.727 62.300 0.050 0.000 0.896 87 V CB 1.078 32.887 31.823 -0.023 0.000 0.986 87 V HN 0.947 nan 8.190 nan 0.000 0.447 88 A N 6.575 129.468 122.820 0.122 0.000 2.304 88 A HA 0.810 5.130 4.320 -0.000 0.000 0.314 88 A C -0.655 177.039 177.584 0.184 0.000 1.187 88 A CA -0.191 51.946 52.037 0.168 0.000 0.810 88 A CB 1.426 20.536 19.000 0.184 0.000 1.183 88 A HN 1.875 nan 8.150 nan 0.000 0.487 89 V N 0.490 120.508 119.914 0.173 0.000 2.735 89 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 89 V C -0.294 175.952 176.094 0.253 0.000 1.061 89 V CA -1.029 61.358 62.300 0.145 0.000 0.913 89 V CB 1.665 33.473 31.823 -0.025 0.000 1.005 89 V HN 0.915 nan 8.190 nan 0.000 0.428 90 R N 4.063 124.726 120.500 0.272 0.000 2.202 90 R HA 0.612 4.952 4.340 -0.000 0.000 0.334 90 R C 0.138 176.623 176.300 0.309 0.000 1.036 90 R CA -0.572 55.698 56.100 0.283 0.000 0.878 90 R CB 0.943 31.388 30.300 0.242 0.000 1.067 90 R HN 0.962 nan 8.270 nan 0.000 0.457 91 I N 0.807 121.585 120.570 0.346 0.000 3.079 91 I HA 0.192 4.362 4.170 -0.000 0.000 0.295 91 I C 0.872 177.163 176.117 0.289 0.000 1.094 91 I CA -0.455 61.043 61.300 0.329 0.000 1.295 91 I CB 1.040 39.229 38.000 0.315 0.000 1.443 91 I HN 0.606 nan 8.210 nan 0.000 0.607 92 K N 1.207 121.762 120.400 0.257 0.000 2.139 92 K HA 0.162 4.482 4.320 -0.000 0.000 0.217 92 K C 0.591 177.338 176.600 0.245 0.000 1.025 92 K CA 0.088 56.496 56.287 0.201 0.000 0.947 92 K CB 0.050 32.624 32.500 0.125 0.000 0.897 92 K HN 0.712 nan 8.250 nan 0.000 0.457 93 Q N 0.158 120.110 119.800 0.253 0.000 2.279 93 Q HA 0.196 4.536 4.340 -0.000 0.000 0.256 93 Q C 0.258 176.499 176.000 0.403 0.000 0.937 93 Q CA -0.193 55.783 55.803 0.287 0.000 0.933 93 Q CB 1.774 30.626 28.738 0.190 0.000 1.189 93 Q HN 0.526 nan 8.270 nan 0.000 0.417 94 A N 3.481 126.573 122.820 0.454 0.000 2.015 94 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 94 A C 0.650 178.465 177.584 0.385 0.000 1.163 94 A CA 0.981 53.267 52.037 0.415 0.000 0.646 94 A CB -0.290 19.074 19.000 0.606 0.000 0.806 94 A HN 1.065 nan 8.150 nan 0.000 0.448 95 A N -1.131 121.831 122.820 0.237 0.000 2.434 95 A HA -0.079 4.241 4.320 -0.000 0.000 0.686 95 A C -0.012 177.382 177.584 -0.317 0.000 0.139 95 A CA 0.619 52.620 52.037 -0.061 0.000 0.029 95 A CB -1.425 17.581 19.000 0.009 0.000 3.971 95 A HN 0.559 nan 8.150 nan 0.000 0.548 96 K N 0.688 120.718 120.400 -0.618 0.000 2.187 96 K HA 0.522 4.842 4.320 -0.000 0.000 0.247 96 K C 0.971 177.402 176.600 -0.283 0.000 1.019 96 K CA 0.595 56.520 56.287 -0.603 0.000 0.893 96 K CB 0.645 32.725 32.500 -0.700 0.000 1.025 96 K HN 1.485 nan 8.250 nan 0.000 0.500 97 G N -1.395 107.282 108.800 -0.204 0.000 2.706 97 G HA2 0.587 4.547 3.960 -0.000 0.000 0.307 97 G HA3 0.587 4.547 3.960 -0.000 0.000 0.307 97 G C -0.620 174.254 174.900 -0.043 0.000 1.307 97 G CA -0.203 44.851 45.100 -0.078 0.000 0.790 97 G HN 0.841 nan 8.290 nan 0.000 0.503 98 G N -1.987 106.821 108.800 0.014 0.000 2.710 98 G HA2 0.357 4.317 3.960 -0.000 0.000 0.668 98 G HA3 0.357 4.317 3.960 -0.000 0.000 0.668 98 G C 1.179 176.039 174.900 -0.066 0.000 1.320 98 G CA 0.794 45.899 45.100 0.008 0.000 0.860 98 G HN 2.088 nan 8.290 nan 0.000 0.538 99 A N -0.290 122.492 122.820 -0.063 0.000 1.986 99 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 99 A C 2.350 179.869 177.584 -0.108 0.000 1.171 99 A CA 2.783 54.760 52.037 -0.099 0.000 0.640 99 A CB -0.263 18.742 19.000 0.008 0.000 0.811 99 A HN 1.154 nan 8.150 nan 0.000 0.451 100 R N -1.750 118.713 120.500 -0.061 0.000 2.195 100 R HA 0.306 4.646 4.340 -0.000 0.000 0.197 100 R C 0.633 176.881 176.300 -0.086 0.000 0.990 100 R CA 0.901 56.966 56.100 -0.059 0.000 1.048 100 R CB 0.223 30.511 30.300 -0.021 0.000 0.997 100 R HN 0.884 nan 8.270 nan 0.000 0.502 101 G N 2.192 110.935 108.800 -0.095 0.000 2.894 101 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.263 101 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.263 101 G C -0.984 173.811 174.900 -0.176 0.000 1.013 101 G CA 0.163 45.183 45.100 -0.134 0.000 1.226 101 G HN 0.488 nan 8.290 nan 0.000 0.563 102 Q N -0.219 119.463 119.800 -0.197 0.000 2.511 102 Q HA 0.674 5.014 4.340 -0.000 0.000 0.289 102 Q C -0.310 175.532 176.000 -0.262 0.000 1.021 102 Q CA -1.518 54.156 55.803 -0.214 0.000 0.785 102 Q CB 1.540 30.228 28.738 -0.084 0.000 1.472 102 Q HN 0.394 nan 8.270 nan 0.000 0.411 103 W N 0.705 121.956 121.300 -0.081 0.000 2.170 103 W HA 0.444 5.104 4.660 0.000 0.000 0.342 103 W C 0.380 176.779 176.519 -0.200 0.000 1.294 103 W CA -0.186 57.087 57.345 -0.121 0.000 1.246 103 W CB 0.675 30.093 29.460 -0.071 0.000 1.156 103 W HN 0.711 nan 8.180 nan 0.000 0.572 104 A N 2.361 125.196 122.820 0.024 0.000 2.293 104 A HA 0.877 5.197 4.320 -0.000 0.000 0.302 104 A C 0.376 177.706 177.584 -0.423 0.000 1.119 104 A CA 0.329 52.269 52.037 -0.161 0.000 0.823 104 A CB 0.565 19.353 19.000 -0.353 0.000 1.097 104 A HN 1.329 nan 8.150 nan 0.000 0.491 105 G N -0.275 108.261 108.800 -0.440 0.000 2.408 105 G HA2 0.403 4.363 3.960 -0.000 0.000 0.682 105 G HA3 0.403 4.363 3.960 -0.000 0.000 0.682 105 G C -0.110 174.468 174.900 -0.536 0.000 1.303 105 G CA -0.219 44.309 45.100 -0.954 0.000 0.966 105 G HN 1.980 nan 8.290 nan 0.000 0.560 106 S N -0.010 115.484 115.700 -0.344 0.000 2.589 106 S HA 0.675 5.145 4.470 -0.000 0.000 0.265 106 S C 1.779 176.349 174.600 -0.050 0.000 1.342 106 S CA 0.990 59.156 58.200 -0.056 0.000 1.005 106 S CB 0.964 64.235 63.200 0.118 0.000 0.909 106 S HN 2.854 nan 8.310 nan 0.000 0.555 107 G N 1.329 110.135 108.800 0.010 0.000 2.611 107 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.301 107 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.301 107 G C 0.848 175.750 174.900 0.003 0.000 1.233 107 G CA 0.673 45.788 45.100 0.025 0.000 0.993 107 G HN 1.921 nan 8.290 nan 0.000 0.553 108 A N 0.705 123.541 122.820 0.026 0.000 2.278 108 A HA 0.624 4.943 4.320 -0.000 0.000 0.212 108 A C 1.972 179.583 177.584 0.045 0.000 1.213 108 A CA 1.697 53.760 52.037 0.044 0.000 0.840 108 A CB -0.951 18.092 19.000 0.072 0.000 0.866 108 A HN 2.893 nan 8.150 nan 0.000 0.489 109 G N -1.405 107.350 108.800 -0.074 0.000 2.712 109 G HA2 0.018 3.978 3.960 -0.000 0.000 0.683 109 G HA3 0.018 3.978 3.960 -0.000 0.000 0.683 109 G C -0.689 174.130 174.900 -0.135 0.000 1.320 109 G CA -0.600 44.360 45.100 -0.234 0.000 0.847 109 G HN 0.451 nan 8.290 nan 0.000 0.553 110 F N 1.108 121.066 119.950 0.013 0.000 2.361 110 F HA 0.534 5.061 4.527 -0.000 0.000 0.364 110 F C 0.795 176.282 175.800 -0.522 0.000 1.120 110 F CA -1.278 56.630 58.000 -0.154 0.000 1.102 110 F CB 1.550 40.511 39.000 -0.065 0.000 1.183 110 F HN 0.660 nan 8.300 nan 0.000 0.476 111 E N 3.763 123.567 120.200 -0.659 0.000 2.360 111 E HA 0.219 4.569 4.350 -0.000 0.000 0.269 111 E C -0.353 175.677 176.600 -0.949 0.000 1.022 111 E CA -0.560 54.900 56.400 -1.567 0.000 0.887 111 E CB 0.612 29.791 29.700 -0.869 0.000 0.990 111 E HN 0.366 nan 8.360 nan 0.000 0.426 112 R N 2.280 122.074 120.500 -1.176 0.000 2.445 112 R HA 0.405 4.745 4.340 -0.000 0.000 0.308 112 R C -0.470 175.789 176.300 -0.068 0.000 0.961 112 R CA -0.697 55.235 56.100 -0.280 0.000 0.862 112 R CB 1.513 31.909 30.300 0.160 0.000 1.144 112 R HN 0.573 nan 8.270 nan 0.000 0.447 113 A N 2.669 125.479 122.820 -0.017 0.000 2.448 113 A HA 0.106 4.426 4.320 -0.000 0.000 0.239 113 A C 0.179 177.840 177.584 0.128 0.000 1.080 113 A CA -0.130 51.928 52.037 0.035 0.000 0.779 113 A CB 0.191 19.188 19.000 -0.004 0.000 1.026 113 A HN 0.684 nan 8.150 nan 0.000 0.499 114 E N -0.358 119.924 120.200 0.136 0.000 2.392 114 E HA 0.380 4.730 4.350 -0.000 0.000 0.259 114 E C 1.063 177.741 176.600 0.131 0.000 1.108 114 E CA 0.808 57.309 56.400 0.169 0.000 0.916 114 E CB 0.333 30.119 29.700 0.142 0.000 0.989 114 E HN 1.309 nan 8.360 nan 0.000 0.432 115 G N 1.568 110.468 108.800 0.167 0.000 2.198 115 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 115 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 115 G C 0.591 175.539 174.900 0.080 0.000 1.025 115 G CA 0.584 45.768 45.100 0.139 0.000 0.769 115 G HN 0.405 nan 8.290 nan 0.000 0.507 116 S N -1.202 114.525 115.700 0.047 0.000 2.540 116 S HA 0.437 4.907 4.470 -0.000 0.000 0.218 116 S C -0.029 174.211 174.600 -0.600 0.000 0.977 116 S CA 0.145 58.172 58.200 -0.289 0.000 0.918 116 S CB 0.272 63.209 63.200 -0.438 0.000 0.806 116 S HN 0.535 nan 8.310 nan 0.000 0.496 117 Y N -0.032 120.364 120.300 0.161 0.000 2.504 117 Y HA 0.574 5.124 4.550 0.000 0.000 0.344 117 Y C -0.461 175.567 175.900 0.214 0.000 1.023 117 Y CA -1.056 57.150 58.100 0.177 0.000 1.020 117 Y CB 1.140 39.807 38.460 0.346 0.000 1.282 117 Y HN -0.079 nan 8.280 nan 0.000 0.454 118 I N 2.834 123.567 120.570 0.272 0.000 2.433 118 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 118 I C -1.232 175.054 176.117 0.282 0.000 1.001 118 I CA -0.827 60.633 61.300 0.267 0.000 1.119 118 I CB 1.517 39.606 38.000 0.148 0.000 1.289 118 I HN 0.548 nan 8.210 nan 0.000 0.438 119 Y N 6.082 126.523 120.300 0.235 0.000 2.360 119 Y HA 0.590 5.140 4.550 0.000 0.000 0.337 119 Y C -0.162 175.825 175.900 0.145 0.000 1.039 119 Y CA -0.663 57.570 58.100 0.221 0.000 1.109 119 Y CB 2.094 40.657 38.460 0.171 0.000 1.201 119 Y HN 0.388 nan 8.280 nan 0.000 0.458 120 I N 2.982 123.711 120.570 0.265 0.000 2.465 120 I HA 0.866 5.036 4.170 -0.000 0.000 0.291 120 I C -1.271 174.967 176.117 0.202 0.000 1.014 120 I CA -0.325 61.090 61.300 0.192 0.000 1.093 120 I CB 0.879 38.955 38.000 0.127 0.000 1.267 120 I HN 0.710 nan 8.210 nan 0.000 0.431 121 A N 7.834 130.749 122.820 0.159 0.000 2.609 121 A HA 0.816 5.136 4.320 -0.000 0.000 0.291 121 A C -2.970 174.629 177.584 0.024 0.000 1.096 121 A CA -1.356 50.752 52.037 0.119 0.000 0.684 121 A CB 1.533 20.601 19.000 0.113 0.000 1.282 121 A HN 0.438 nan 8.150 nan 0.000 0.412 122 P HA -0.007 nan 4.420 nan 0.000 0.266 122 P C -0.566 176.637 177.300 -0.163 0.000 1.193 122 P CA 0.146 62.967 63.100 -0.464 0.000 0.770 122 P CB 0.350 31.431 31.700 -1.033 0.000 0.836 123 N N 2.885 121.540 118.700 -0.074 0.000 3.245 123 N HA -0.016 4.724 4.740 -0.000 0.000 0.296 123 N C 0.199 175.692 175.510 -0.027 0.000 1.254 123 N CA -0.157 52.873 53.050 -0.033 0.000 1.190 123 N CB -1.187 37.300 38.487 0.000 0.000 1.460 123 N HN 0.290 nan 8.380 nan 0.000 0.538 124 N N 0.269 118.946 118.700 -0.038 0.000 2.184 124 N HA 0.191 4.931 4.740 -0.000 0.000 0.234 124 N C 0.871 176.419 175.510 0.063 0.000 1.282 124 N CA 0.162 53.216 53.050 0.007 0.000 0.877 124 N CB 0.171 38.649 38.487 -0.014 0.000 1.184 124 N HN 0.215 nan 8.380 nan 0.000 0.510 125 G N 0.500 109.323 108.800 0.039 0.000 2.176 125 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.232 125 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.232 125 G C 0.669 175.649 174.900 0.132 0.000 0.986 125 G CA 0.279 45.418 45.100 0.065 0.000 0.643 125 G HN 0.323 nan 8.290 nan 0.000 0.522 126 L N 0.725 122.023 121.223 0.126 0.000 2.129 126 L HA 0.150 4.490 4.340 -0.000 0.000 0.212 126 L C 2.308 179.235 176.870 0.096 0.000 1.087 126 L CA 2.403 57.340 54.840 0.162 0.000 0.757 126 L CB -0.278 41.844 42.059 0.105 0.000 0.896 126 L HN 0.442 nan 8.230 nan 0.000 0.434 127 L N -1.469 119.739 121.223 -0.025 0.000 2.612 127 L HA 0.006 4.346 4.340 -0.000 0.000 0.230 127 L C 1.911 178.658 176.870 -0.206 0.000 1.140 127 L CA 0.170 54.934 54.840 -0.127 0.000 0.896 127 L CB -0.815 41.153 42.059 -0.150 0.000 1.065 127 L HN 0.196 nan 8.230 nan 0.000 0.447 128 T N -0.221 114.151 114.554 -0.303 0.000 2.635 128 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 128 T C 2.025 176.515 174.700 -0.350 0.000 1.040 128 T CA 2.405 64.204 62.100 -0.501 0.000 1.156 128 T CB -0.283 67.823 68.868 -1.270 0.000 0.863 128 T HN 0.565 nan 8.240 nan 0.000 0.430 129 T N 0.309 114.711 114.554 -0.254 0.000 2.942 129 T HA 0.026 4.376 4.350 -0.000 0.000 0.265 129 T C 2.056 176.687 174.700 -0.114 0.000 1.062 129 T CA 0.614 62.637 62.100 -0.127 0.000 1.139 129 T CB -0.792 68.076 68.868 0.000 0.000 0.883 129 T HN 0.183 nan 8.240 nan 0.000 0.468 130 V N 1.939 121.778 119.914 -0.125 0.000 2.287 130 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 130 V C 2.752 178.823 176.094 -0.038 0.000 1.053 130 V CA 1.770 64.005 62.300 -0.108 0.000 1.027 130 V CB -0.725 30.779 31.823 -0.531 0.000 0.646 130 V HN 0.477 nan 8.190 nan 0.000 0.447 131 L N -0.669 120.494 121.223 -0.100 0.000 2.056 131 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 131 L C 2.534 179.401 176.870 -0.006 0.000 1.078 131 L CA 1.665 56.506 54.840 0.001 0.000 0.749 131 L CB -0.610 41.441 42.059 -0.014 0.000 0.901 131 L HN 0.379 nan 8.230 nan 0.000 0.433 132 E N 0.400 120.549 120.200 -0.085 0.000 2.058 132 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 132 E C 2.032 178.549 176.600 -0.139 0.000 0.997 132 E CA 1.523 57.861 56.400 -0.103 0.000 0.801 132 E CB 0.143 29.767 29.700 -0.127 0.000 0.746 132 E HN 0.479 nan 8.360 nan 0.000 0.450 133 E N -1.211 118.853 120.200 -0.227 0.000 2.230 133 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 133 E C 1.630 177.938 176.600 -0.487 0.000 0.987 133 E CA 0.535 56.697 56.400 -0.396 0.000 0.841 133 E CB 0.212 29.593 29.700 -0.531 0.000 0.783 133 E HN 0.441 nan 8.360 nan 0.000 0.481 134 H N -0.648 118.408 119.070 -0.024 0.000 2.885 134 H HA 0.222 4.778 4.556 -0.000 0.000 0.260 134 H C 1.164 176.523 175.328 0.053 0.000 0.985 134 H CA 0.688 56.751 56.048 0.025 0.000 1.210 134 H CB 1.001 30.793 29.762 0.051 0.000 1.466 134 H HN 0.144 nan 8.280 nan 0.000 0.493 135 G N 1.428 110.303 108.800 0.126 0.000 2.877 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.279 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.279 135 G C -0.733 174.307 174.900 0.232 0.000 1.431 135 G CA 0.033 45.199 45.100 0.110 0.000 0.883 135 G HN 0.570 nan 8.290 nan 0.000 0.547 136 Y N -3.084 117.245 120.300 0.048 0.000 2.597 136 Y HA 0.752 5.302 4.550 -0.000 0.000 0.340 136 Y C 0.567 176.496 175.900 0.049 0.000 1.097 136 Y CA -1.242 56.895 58.100 0.061 0.000 1.037 136 Y CB 0.913 39.396 38.460 0.037 0.000 1.305 136 Y HN 0.448 nan 8.280 nan 0.000 0.463 137 L N 0.848 122.169 121.223 0.162 0.000 2.425 137 L HA 0.316 4.655 4.340 -0.000 0.000 0.215 137 L C -0.213 176.726 176.870 0.115 0.000 1.065 137 L CA 0.474 55.353 54.840 0.066 0.000 0.842 137 L CB 0.310 42.431 42.059 0.104 0.000 1.033 137 L HN 0.839 nan 8.230 nan 0.000 0.474 138 E N -0.356 120.005 120.200 0.268 0.000 2.363 138 E HA 0.701 5.051 4.350 -0.000 0.000 0.281 138 E C -1.446 175.191 176.600 0.061 0.000 0.953 138 E CA -0.935 55.546 56.400 0.136 0.000 0.778 138 E CB 2.215 31.998 29.700 0.139 0.000 1.220 138 E HN -0.074 nan 8.360 nan 0.000 0.431 139 A N 2.181 124.827 122.820 -0.290 0.000 2.422 139 A HA 0.728 5.048 4.320 -0.000 0.000 0.302 139 A C -1.923 175.307 177.584 -0.590 0.000 1.041 139 A CA -0.630 51.212 52.037 -0.326 0.000 0.708 139 A CB 0.934 19.699 19.000 -0.393 0.000 1.257 139 A HN 0.536 nan 8.150 nan 0.000 0.414 140 Y N 0.026 120.340 120.300 0.024 0.000 2.512 140 Y HA 0.494 5.044 4.550 0.000 0.000 0.348 140 Y C 0.254 176.166 175.900 0.020 0.000 0.990 140 Y CA -0.647 57.472 58.100 0.033 0.000 1.033 140 Y CB 1.845 40.339 38.460 0.056 0.000 1.259 140 Y HN 0.786 nan 8.280 nan 0.000 0.461 141 E N 1.386 121.689 120.200 0.171 0.000 2.338 141 E HA 0.360 4.710 4.350 -0.000 0.000 0.272 141 E C -1.229 175.440 176.600 0.116 0.000 1.029 141 E CA -0.377 56.087 56.400 0.108 0.000 0.872 141 E CB 0.910 30.656 29.700 0.077 0.000 1.015 141 E HN 0.466 nan 8.360 nan 0.000 0.417 142 V N 5.351 125.315 119.914 0.084 0.000 2.322 142 V HA 0.099 4.219 4.120 -0.000 0.000 0.258 142 V C 0.959 177.056 176.094 0.005 0.000 1.074 142 V CA 0.302 62.629 62.300 0.045 0.000 0.909 142 V CB 0.409 32.256 31.823 0.039 0.000 1.090 142 V HN 0.919 nan 8.190 nan 0.000 0.486 143 T N -0.708 113.844 114.554 -0.005 0.000 2.992 143 T HA 0.110 4.460 4.350 -0.000 0.000 0.255 143 T C 0.953 175.624 174.700 -0.048 0.000 0.938 143 T CA 0.403 62.492 62.100 -0.019 0.000 0.895 143 T CB 0.384 69.259 68.868 0.012 0.000 1.221 143 T HN 0.489 nan 8.240 nan 0.000 0.512 144 S N 3.942 119.606 115.700 -0.060 0.000 2.533 144 S HA 0.236 4.706 4.470 -0.000 0.000 0.282 144 S C -1.271 173.242 174.600 -0.146 0.000 1.304 144 S CA -1.192 56.962 58.200 -0.077 0.000 1.063 144 S CB 0.959 64.134 63.200 -0.042 0.000 0.881 144 S HN 0.175 nan 8.310 nan 0.000 0.493 145 P HA -0.033 nan 4.420 nan 0.000 0.234 145 P C 0.428 177.613 177.300 -0.191 0.000 1.167 145 P CA 0.703 63.725 63.100 -0.130 0.000 0.763 145 P CB 0.031 31.685 31.700 -0.077 0.000 0.835 146 K N 0.134 120.392 120.400 -0.238 0.000 2.288 146 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 146 K C 1.766 177.859 176.600 -0.845 0.000 1.048 146 K CA 1.503 57.562 56.287 -0.380 0.000 0.956 146 K CB -0.176 32.208 32.500 -0.193 0.000 0.746 146 K HN 0.207 nan 8.250 nan 0.000 0.461 147 V N -1.767 117.691 119.914 -0.761 0.000 3.548 147 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 147 V C 0.480 176.389 176.094 -0.309 0.000 1.446 147 V CA -0.574 61.239 62.300 -0.812 0.000 1.023 147 V CB -0.373 30.985 31.823 -0.775 0.000 0.820 147 V HN 0.185 nan 8.190 nan 0.000 0.438 148 I N -2.903 117.518 120.570 -0.249 0.000 3.002 148 I HA 0.813 4.983 4.170 -0.000 0.000 0.310 148 I C -2.999 173.030 176.117 -0.147 0.000 1.087 148 I CA -2.855 58.341 61.300 -0.173 0.000 1.017 148 I CB 1.746 39.637 38.000 -0.182 0.000 1.226 148 I HN -0.204 nan 8.210 nan 0.000 0.443 149 P HA 0.154 nan 4.420 nan 0.000 0.269 149 P C -0.152 177.094 177.300 -0.090 0.000 1.209 149 P CA 0.012 63.053 63.100 -0.098 0.000 0.776 149 P CB 0.669 32.313 31.700 -0.093 0.000 0.876 150 E N 0.806 120.968 120.200 -0.063 0.000 2.106 150 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 150 E C 0.280 176.861 176.600 -0.032 0.000 0.984 150 E CA 1.143 57.516 56.400 -0.046 0.000 0.806 150 E CB 0.059 29.739 29.700 -0.033 0.000 0.750 150 E HN 0.540 nan 8.360 nan 0.000 0.458 151 Q N 1.082 120.867 119.800 -0.025 0.000 2.788 151 Q HA 0.217 4.557 4.340 -0.000 0.000 0.261 151 Q C -2.450 173.550 176.000 -0.000 0.000 1.029 151 Q CA -1.781 54.020 55.803 -0.003 0.000 0.848 151 Q CB 1.431 30.172 28.738 0.005 0.000 1.185 151 Q HN 0.074 nan 8.270 nan 0.000 0.482 152 P HA -0.005 nan 4.420 nan 0.000 0.271 152 P C -0.253 177.114 177.300 0.111 0.000 1.216 152 P CA -0.263 62.830 63.100 -0.013 0.000 0.776 152 P CB 0.839 32.438 31.700 -0.168 0.000 0.881 153 E N 4.881 125.150 120.200 0.115 0.000 2.493 153 E HA -0.028 4.322 4.350 -0.000 0.000 0.255 153 E C -1.578 175.167 176.600 0.241 0.000 0.999 153 E CA -1.092 55.406 56.400 0.164 0.000 0.934 153 E CB -0.064 29.752 29.700 0.195 0.000 0.940 153 E HN 0.283 nan 8.360 nan 0.000 0.473 154 P HA -0.193 nan 4.420 nan 0.000 0.215 154 P C 0.776 178.033 177.300 -0.072 0.000 1.157 154 P CA 2.060 65.181 63.100 0.036 0.000 0.874 154 P CB 0.065 31.768 31.700 0.004 0.000 0.790 155 T N -6.159 108.410 114.554 0.024 0.000 3.144 155 T HA 0.123 4.473 4.350 -0.000 0.000 0.249 155 T C 0.378 175.145 174.700 0.111 0.000 1.089 155 T CA -0.028 62.073 62.100 0.001 0.000 0.989 155 T CB -0.652 68.209 68.868 -0.011 0.000 0.992 155 T HN -0.141 nan 8.240 nan 0.000 0.540 156 F N 1.486 121.476 119.950 0.067 0.000 2.761 156 F HA 0.465 4.992 4.527 0.000 0.000 0.367 156 F C 0.008 175.903 175.800 0.159 0.000 1.386 156 F CA -2.842 55.222 58.000 0.107 0.000 1.177 156 F CB -0.111 38.940 39.000 0.086 0.000 1.092 156 F HN 0.003 nan 8.300 nan 0.000 0.517 157 Y N 0.258 120.571 120.300 0.022 0.000 2.403 157 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 157 Y C 2.446 178.268 175.900 -0.130 0.000 1.143 157 Y CA 0.968 58.871 58.100 -0.329 0.000 1.257 157 Y CB -0.991 36.818 38.460 -1.084 0.000 0.984 157 Y HN 0.321 nan 8.280 nan 0.000 0.550 158 A N -0.034 123.029 122.820 0.406 0.000 1.948 158 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 158 A C 2.469 180.193 177.584 0.234 0.000 1.177 158 A CA 2.083 54.428 52.037 0.514 0.000 0.636 158 A CB -0.583 18.812 19.000 0.660 0.000 0.815 158 A HN 0.425 nan 8.150 nan 0.000 0.449 159 R N -0.894 119.546 120.500 -0.100 0.000 2.057 159 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 159 R C 1.993 178.130 176.300 -0.272 0.000 1.136 159 R CA 1.152 56.982 56.100 -0.449 0.000 0.968 159 R CB -0.156 29.405 30.300 -1.231 0.000 0.863 159 R HN 0.451 nan 8.270 nan 0.000 0.433 160 E N 0.127 120.187 120.200 -0.233 0.000 2.106 160 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 160 E C 1.533 177.993 176.600 -0.233 0.000 0.984 160 E CA 1.092 57.352 56.400 -0.232 0.000 0.806 160 E CB 0.129 29.672 29.700 -0.261 0.000 0.750 160 E HN 0.356 nan 8.360 nan 0.000 0.458 161 M N -0.388 119.089 119.600 -0.206 0.000 2.306 161 M HA 0.155 4.635 4.480 -0.000 0.000 0.292 161 M C 1.316 177.666 176.300 0.083 0.000 1.018 161 M CA 0.011 55.238 55.300 -0.122 0.000 1.007 161 M CB 1.030 33.518 32.600 -0.186 0.000 1.510 161 M HN -0.112 nan 8.290 nan 0.000 0.537 162 V N -1.058 118.904 119.914 0.081 0.000 3.658 162 V HA 0.306 4.426 4.120 -0.000 0.000 0.197 162 V C 2.180 178.256 176.094 -0.030 0.000 1.295 162 V CA 0.977 63.348 62.300 0.118 0.000 1.298 162 V CB -0.719 31.272 31.823 0.281 0.000 1.347 162 V HN 0.252 nan 8.190 nan 0.000 0.548 163 A N 0.531 123.278 122.820 -0.122 0.000 1.859 163 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 163 A C 2.095 179.518 177.584 -0.268 0.000 1.198 163 A CA 2.483 54.318 52.037 -0.337 0.000 0.629 163 A CB -0.705 18.034 19.000 -0.435 0.000 0.830 163 A HN 0.480 nan 8.150 nan 0.000 0.446 164 I N 0.409 120.854 120.570 -0.208 0.000 2.099 164 I HA -0.178 3.992 4.170 -0.000 0.000 0.239 164 I C -0.371 175.689 176.117 -0.096 0.000 1.066 164 I CA 1.891 63.087 61.300 -0.173 0.000 1.324 164 I CB -1.003 36.919 38.000 -0.131 0.000 1.037 164 I HN 0.284 nan 8.210 nan 0.000 0.401 165 P HA -0.165 nan 4.420 nan 0.000 0.218 165 P C 1.721 179.002 177.300 -0.032 0.000 1.149 165 P CA 1.995 65.090 63.100 -0.008 0.000 0.817 165 P CB -0.230 31.438 31.700 -0.053 0.000 0.785 166 S N 0.377 116.031 115.700 -0.076 0.000 2.383 166 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 166 S C 2.206 176.722 174.600 -0.139 0.000 1.030 166 S CA 1.378 59.521 58.200 -0.096 0.000 1.002 166 S CB -1.355 61.764 63.200 -0.134 0.000 0.829 166 S HN 0.158 nan 8.310 nan 0.000 0.467 167 A N 1.699 124.393 122.820 -0.210 0.000 1.929 167 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 167 A C 2.154 179.593 177.584 -0.241 0.000 1.176 167 A CA 1.220 53.096 52.037 -0.269 0.000 0.628 167 A CB -1.025 17.760 19.000 -0.358 0.000 0.816 167 A HN 0.704 nan 8.150 nan 0.000 0.444 168 H N -0.032 118.958 119.070 -0.133 0.000 2.353 168 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 168 H C 2.074 177.407 175.328 0.009 0.000 1.090 168 H CA 1.718 57.708 56.048 -0.097 0.000 1.327 168 H CB -0.313 29.286 29.762 -0.272 0.000 1.383 168 H HN 0.415 nan 8.280 nan 0.000 0.508 169 L N 0.151 121.437 121.223 0.105 0.000 2.046 169 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 169 L C 2.941 179.828 176.870 0.029 0.000 1.077 169 L CA 0.970 55.867 54.840 0.095 0.000 0.747 169 L CB -0.505 41.587 42.059 0.055 0.000 0.896 169 L HN 0.199 nan 8.230 nan 0.000 0.432 170 A N 0.061 122.860 122.820 -0.035 0.000 1.940 170 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 170 A C 2.386 179.947 177.584 -0.039 0.000 1.176 170 A CA 1.714 53.710 52.037 -0.068 0.000 0.631 170 A CB -0.683 18.243 19.000 -0.123 0.000 0.814 170 A HN 0.406 nan 8.150 nan 0.000 0.446 171 A N -2.041 120.767 122.820 -0.021 0.000 2.239 171 A HA 0.384 4.703 4.320 -0.000 0.000 0.209 171 A C 1.780 179.392 177.584 0.048 0.000 1.171 171 A CA 1.350 53.390 52.037 0.005 0.000 0.768 171 A CB -0.873 18.127 19.000 0.000 0.000 0.790 171 A HN 1.923 nan 8.150 nan 0.000 0.478 172 G N -2.166 106.672 108.800 0.062 0.000 2.163 172 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.213 172 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.213 172 G C 0.067 175.007 174.900 0.067 0.000 0.991 172 G CA -0.090 45.035 45.100 0.042 0.000 0.653 172 G HN 0.651 nan 8.290 nan 0.000 0.518 173 F N 2.921 122.870 119.950 -0.000 0.000 2.602 173 F HA 0.463 4.990 4.527 -0.000 0.000 0.385 173 F C -1.407 174.367 175.800 -0.043 0.000 1.063 173 F CA -1.211 56.781 58.000 -0.013 0.000 1.233 173 F CB 0.641 39.647 39.000 0.010 0.000 1.067 173 F HN -0.001 nan 8.300 nan 0.000 0.564 174 P HA -0.044 nan 4.420 nan 0.000 0.267 174 P C 0.515 177.721 177.300 -0.155 0.000 1.209 174 P CA -0.086 62.843 63.100 -0.285 0.000 0.763 174 P CB 0.821 32.290 31.700 -0.384 0.000 0.816 175 L N 4.477 125.652 121.223 -0.080 0.000 2.043 175 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 175 L C 2.019 178.612 176.870 -0.461 0.000 1.075 175 L CA 2.597 57.385 54.840 -0.087 0.000 0.752 175 L CB -1.402 40.668 42.059 0.018 0.000 0.891 175 L HN 0.410 nan 8.230 nan 0.000 0.432 176 S N -1.774 113.541 115.700 -0.641 0.000 2.507 176 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 176 S C 1.547 175.817 174.600 -0.550 0.000 0.988 176 S CA 1.020 58.572 58.200 -1.081 0.000 0.944 176 S CB -0.654 62.277 63.200 -0.449 0.000 0.762 176 S HN 0.687 nan 8.310 nan 0.000 0.526 177 E N 1.009 121.035 120.200 -0.290 0.000 2.479 177 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 177 E C 1.836 178.552 176.600 0.193 0.000 1.049 177 E CA 0.529 56.880 56.400 -0.083 0.000 0.870 177 E CB 0.204 29.730 29.700 -0.289 0.000 0.944 177 E HN 0.657 nan 8.360 nan 0.000 0.492 178 V N -2.220 117.774 119.914 0.134 0.000 2.809 178 V HA 0.193 4.313 4.120 -0.000 0.000 0.256 178 V C 0.874 177.002 176.094 0.056 0.000 1.080 178 V CA 1.003 63.365 62.300 0.103 0.000 1.102 178 V CB -0.237 31.619 31.823 0.054 0.000 0.705 178 V HN 0.179 nan 8.190 nan 0.000 0.475 179 G N 0.589 109.428 108.800 0.064 0.000 2.327 179 G HA2 0.314 4.274 3.960 -0.000 0.000 0.291 179 G HA3 0.314 4.274 3.960 -0.000 0.000 0.291 179 G C -0.625 174.377 174.900 0.171 0.000 1.290 179 G CA -0.715 44.442 45.100 0.095 0.000 0.857 179 G HN 0.781 nan 8.290 nan 0.000 0.520 180 R N 0.423 121.018 120.500 0.158 0.000 2.643 180 R HA 0.452 4.792 4.340 -0.000 0.000 0.270 180 R C -2.296 174.153 176.300 0.248 0.000 1.061 180 R CA -0.765 55.442 56.100 0.178 0.000 1.107 180 R CB 0.417 30.777 30.300 0.101 0.000 0.999 180 R HN 0.314 nan 8.270 nan 0.000 0.460 181 P HA -0.027 nan 4.420 nan 0.000 0.265 181 P C -0.651 176.619 177.300 -0.050 0.000 1.193 181 P CA 0.206 63.295 63.100 -0.020 0.000 0.765 181 P CB 0.568 32.257 31.700 -0.019 0.000 0.823 182 L N 2.994 124.138 121.223 -0.132 0.000 2.289 182 L HA 0.279 4.619 4.340 -0.000 0.000 0.285 182 L C 1.192 178.008 176.870 -0.091 0.000 1.049 182 L CA -0.565 54.211 54.840 -0.106 0.000 0.804 182 L CB 0.590 42.575 42.059 -0.124 0.000 1.195 182 L HN 0.316 nan 8.230 nan 0.000 0.428 183 E N 1.058 121.204 120.200 -0.090 0.000 2.390 183 E HA -0.067 4.283 4.350 -0.000 0.000 0.261 183 E C 0.204 176.771 176.600 -0.056 0.000 1.076 183 E CA -0.160 56.224 56.400 -0.027 0.000 0.905 183 E CB 1.014 30.748 29.700 0.057 0.000 0.984 183 E HN 0.566 nan 8.360 nan 0.000 0.427 184 D N 0.898 121.359 120.400 0.102 0.000 2.133 184 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 184 D C 1.714 178.049 176.300 0.059 0.000 0.997 184 D CA 1.929 56.015 54.000 0.143 0.000 0.840 184 D CB 0.047 40.965 40.800 0.198 0.000 0.947 184 D HN 0.663 nan 8.370 nan 0.000 0.452 185 H N -0.905 118.182 119.070 0.029 0.000 2.518 185 H HA 0.096 4.652 4.556 -0.000 0.000 0.289 185 H C 1.416 176.747 175.328 0.004 0.000 1.051 185 H CA 1.158 57.214 56.048 0.013 0.000 1.280 185 H CB -0.277 29.492 29.762 0.012 0.000 1.380 185 H HN 0.281 nan 8.280 nan 0.000 0.566 186 E N 0.772 120.684 120.200 -0.480 0.000 2.481 186 E HA 0.111 4.461 4.350 -0.000 0.000 0.195 186 E C -0.083 176.420 176.600 -0.163 0.000 1.047 186 E CA -0.015 56.184 56.400 -0.334 0.000 0.867 186 E CB 0.354 29.838 29.700 -0.359 0.000 0.858 186 E HN 0.588 nan 8.360 nan 0.000 0.513 187 I N 2.239 122.725 120.570 -0.141 0.000 2.301 187 I HA 0.071 4.241 4.170 -0.000 0.000 0.292 187 I C 0.050 176.114 176.117 -0.088 0.000 1.046 187 I CA -0.652 60.571 61.300 -0.129 0.000 1.282 187 I CB 1.105 38.986 38.000 -0.198 0.000 1.409 187 I HN -0.237 nan 8.210 nan 0.000 0.484 188 V N 7.677 127.552 119.914 -0.065 0.000 2.673 188 V HA 0.112 4.232 4.120 -0.000 0.000 0.303 188 V C 0.528 176.582 176.094 -0.066 0.000 1.046 188 V CA -0.017 62.262 62.300 -0.036 0.000 1.126 188 V CB 0.105 31.925 31.823 -0.005 0.000 0.934 188 V HN 0.637 nan 8.190 nan 0.000 0.487 189 R N 4.079 124.541 120.500 -0.064 0.000 2.740 189 R HA 0.537 4.877 4.340 -0.000 0.000 0.282 189 R C -0.672 175.594 176.300 -0.057 0.000 0.969 189 R CA -0.636 55.373 56.100 -0.152 0.000 0.918 189 R CB 1.711 31.912 30.300 -0.165 0.000 1.175 189 R HN 0.591 nan 8.270 nan 0.000 0.464 190 F N -0.571 119.375 119.950 -0.007 0.000 2.378 190 F HA 0.474 5.001 4.527 -0.000 0.000 0.325 190 F C 0.339 176.137 175.800 -0.003 0.000 1.097 190 F CA -1.494 56.505 58.000 -0.002 0.000 1.079 190 F CB 0.425 39.424 39.000 -0.001 0.000 1.240 190 F HN 0.324 nan 8.300 nan 0.000 0.519 191 N N 1.753 120.632 118.700 0.298 0.000 2.430 191 N HA 0.149 4.889 4.740 -0.000 0.000 0.265 191 N C -0.847 174.839 175.510 0.293 0.000 1.100 191 N CA -0.359 52.806 53.050 0.192 0.000 0.961 191 N CB 0.535 39.091 38.487 0.115 0.000 1.075 191 N HN 0.732 nan 8.380 nan 0.000 0.478 192 R N 4.294 124.925 120.500 0.217 0.000 2.220 192 R HA 0.297 4.636 4.340 -0.000 0.000 0.340 192 R C -2.073 174.295 176.300 0.113 0.000 1.076 192 R CA -1.445 54.785 56.100 0.216 0.000 0.920 192 R CB 0.222 30.607 30.300 0.142 0.000 1.062 192 R HN 0.495 nan 8.270 nan 0.000 0.469 193 P HA -0.063 nan 4.420 nan 0.000 0.261 193 P C -0.996 176.334 177.300 0.050 0.000 1.173 193 P CA 0.235 63.367 63.100 0.054 0.000 0.760 193 P CB 0.863 32.585 31.700 0.036 0.000 0.783 194 A N 3.572 126.415 122.820 0.038 0.000 2.371 194 A HA 0.273 4.593 4.320 -0.000 0.000 0.257 194 A C 0.024 177.628 177.584 0.032 0.000 1.089 194 A CA -0.517 51.539 52.037 0.032 0.000 0.794 194 A CB 0.346 19.358 19.000 0.021 0.000 1.029 194 A HN 0.396 nan 8.150 nan 0.000 0.488 195 V N 3.993 123.928 119.914 0.035 0.000 2.415 195 V HA 0.084 4.204 4.120 -0.000 0.000 0.267 195 V C 0.362 176.467 176.094 0.019 0.000 1.042 195 V CA 0.023 62.343 62.300 0.033 0.000 1.000 195 V CB 0.029 31.877 31.823 0.041 0.000 1.015 195 V HN 0.875 nan 8.190 nan 0.000 0.478 196 E N 4.440 124.650 120.200 0.017 0.000 2.319 196 E HA 0.328 4.678 4.350 -0.000 0.000 0.268 196 E C -0.449 176.155 176.600 0.007 0.000 1.050 196 E CA -0.481 55.926 56.400 0.011 0.000 0.878 196 E CB 1.365 31.072 29.700 0.012 0.000 1.066 196 E HN 0.608 nan 8.360 nan 0.000 0.406 197 Q N 1.473 121.275 119.800 0.003 0.000 2.314 197 Q HA 0.247 4.587 4.340 -0.000 0.000 0.259 197 Q C -0.867 175.134 176.000 0.001 0.000 0.951 197 Q CA -0.423 55.381 55.803 0.001 0.000 0.909 197 Q CB 1.132 29.867 28.738 -0.004 0.000 1.236 197 Q HN 0.249 nan 8.270 nan 0.000 0.444 198 D N 2.178 122.580 120.400 0.002 0.000 2.458 198 D HA 0.352 4.992 4.640 -0.000 0.000 0.258 198 D C 0.687 176.987 176.300 0.001 0.000 1.134 198 D CA 0.541 54.542 54.000 0.003 0.000 0.915 198 D CB 0.313 41.116 40.800 0.005 0.000 1.028 198 D HN 0.805 nan 8.370 nan 0.000 0.508 199 G N 3.636 112.436 108.800 -0.001 0.000 2.523 199 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.271 199 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.271 199 G C 0.867 175.765 174.900 -0.004 0.000 1.146 199 G CA 0.162 45.261 45.100 -0.002 0.000 0.961 199 G HN 0.446 nan 8.290 nan 0.000 0.549 200 E N 1.351 121.548 120.200 -0.004 0.000 2.318 200 E HA 0.356 4.706 4.350 -0.000 0.000 0.193 200 E C 1.596 178.193 176.600 -0.005 0.000 0.998 200 E CA 0.636 57.033 56.400 -0.006 0.000 0.859 200 E CB 0.222 29.918 29.700 -0.006 0.000 0.812 200 E HN 0.872 nan 8.360 nan 0.000 0.492 201 A N 1.632 124.451 122.820 -0.002 0.000 2.425 201 A HA 0.357 4.677 4.320 -0.000 0.000 0.249 201 A C 0.056 177.641 177.584 0.001 0.000 1.084 201 A CA -0.161 51.877 52.037 0.001 0.000 0.781 201 A CB 0.140 19.143 19.000 0.005 0.000 1.019 201 A HN 0.111 nan 8.150 nan 0.000 0.490 202 L N 2.700 123.923 121.223 0.001 0.000 2.289 202 L HA 0.492 4.832 4.340 -0.000 0.000 0.285 202 L C -0.719 176.158 176.870 0.012 0.000 1.049 202 L CA -0.709 54.133 54.840 0.004 0.000 0.804 202 L CB 1.444 43.502 42.059 -0.002 0.000 1.195 202 L HN 0.395 nan 8.230 nan 0.000 0.428 203 V N 2.516 122.439 119.914 0.015 0.000 2.409 203 V HA 0.795 4.915 4.120 -0.000 0.000 0.291 203 V C 0.421 176.530 176.094 0.025 0.000 1.020 203 V CA -0.235 62.077 62.300 0.020 0.000 0.848 203 V CB 1.133 32.967 31.823 0.017 0.000 0.990 203 V HN 0.977 nan 8.190 nan 0.000 0.430 204 G N 3.248 112.067 108.800 0.031 0.000 3.195 204 G HA2 0.847 4.807 3.960 -0.000 0.000 0.217 204 G HA3 0.847 4.807 3.960 -0.000 0.000 0.217 204 G C -0.778 174.142 174.900 0.032 0.000 1.166 204 G CA 0.048 45.169 45.100 0.035 0.000 0.812 204 G HN 1.167 nan 8.290 nan 0.000 0.617 205 V N -2.536 117.397 119.914 0.031 0.000 3.130 205 V HA 0.757 4.877 4.120 -0.000 0.000 0.310 205 V C -0.294 175.816 176.094 0.028 0.000 1.158 205 V CA -1.103 61.213 62.300 0.027 0.000 1.029 205 V CB 1.476 33.308 31.823 0.015 0.000 1.057 205 V HN 0.647 nan 8.190 nan 0.000 0.436 206 V N 3.244 123.177 119.914 0.031 0.000 2.450 206 V HA 0.161 4.281 4.120 -0.000 0.000 0.281 206 V C 1.762 177.864 176.094 0.013 0.000 1.019 206 V CA 1.014 63.333 62.300 0.032 0.000 1.062 206 V CB 0.330 32.173 31.823 0.033 0.000 0.979 206 V HN 1.244 nan 8.190 nan 0.000 0.477 207 S N 3.804 119.512 115.700 0.014 0.000 2.414 207 S HA 0.360 4.830 4.470 -0.000 0.000 0.227 207 S C 0.701 175.291 174.600 -0.017 0.000 1.022 207 S CA 0.424 58.611 58.200 -0.023 0.000 0.958 207 S CB 0.224 63.374 63.200 -0.083 0.000 0.797 207 S HN 1.300 nan 8.310 nan 0.000 0.493 208 A N 0.519 123.345 122.820 0.009 0.000 2.594 208 A HA 0.609 4.928 4.320 -0.000 0.000 0.296 208 A C -1.159 176.297 177.584 -0.214 0.000 1.061 208 A CA -0.840 51.145 52.037 -0.088 0.000 0.689 208 A CB 0.723 19.673 19.000 -0.084 0.000 1.280 208 A HN 0.200 nan 8.150 nan 0.000 0.406 209 I N 1.948 122.325 120.570 -0.322 0.000 2.371 209 I HA 0.206 4.375 4.170 -0.000 0.000 0.290 209 I C -0.066 175.504 176.117 -0.913 0.000 1.028 209 I CA -0.078 60.905 61.300 -0.529 0.000 1.345 209 I CB 1.138 38.890 38.000 -0.414 0.000 1.407 209 I HN 0.747 nan 8.210 nan 0.000 0.501 210 D N 6.935 126.794 120.400 -0.901 0.000 2.435 210 D HA 0.080 4.720 4.640 -0.000 0.000 0.230 210 D C 0.139 176.121 176.300 -0.530 0.000 1.215 210 D CA -0.090 53.346 54.000 -0.941 0.000 0.947 210 D CB 0.150 40.330 40.800 -1.033 0.000 1.048 210 D HN 0.272 nan 8.370 nan 0.000 0.512 211 H N 3.689 122.615 119.070 -0.239 0.000 2.629 211 H HA 0.198 4.754 4.556 -0.000 0.000 0.357 211 H C -1.497 173.559 175.328 -0.454 0.000 1.121 211 H CA -1.506 54.424 56.048 -0.196 0.000 1.406 211 H CB 0.783 30.476 29.762 -0.115 0.000 1.456 211 H HN 0.434 nan 8.280 nan 0.000 0.579 212 P HA 0.085 nan 4.420 nan 0.000 0.254 212 P C 0.284 177.410 177.300 -0.291 0.000 1.494 212 P CA 0.158 63.064 63.100 -0.323 0.000 0.961 212 P CB -0.110 31.363 31.700 -0.378 0.000 1.493 213 F N 0.096 120.048 119.950 0.003 0.000 2.569 213 F HA 0.338 4.865 4.527 -0.000 0.000 0.295 213 F C 1.931 177.487 175.800 -0.407 0.000 1.115 213 F CA 0.690 58.599 58.000 -0.152 0.000 1.450 213 F CB -1.042 37.827 39.000 -0.218 0.000 1.107 213 F HN 0.102 nan 8.300 nan 0.000 0.563 214 G N 0.853 109.337 108.800 -0.527 0.000 2.149 214 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 214 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 214 G C -0.083 174.548 174.900 -0.449 0.000 1.018 214 G CA -0.246 44.229 45.100 -1.041 0.000 0.728 214 G HN 0.274 nan 8.290 nan 0.000 0.508 215 N N -0.621 117.943 118.700 -0.227 0.000 2.503 215 N HA 0.450 5.190 4.740 -0.000 0.000 0.267 215 N C 0.181 175.617 175.510 -0.122 0.000 1.214 215 N CA -0.086 52.945 53.050 -0.032 0.000 0.959 215 N CB 1.661 40.287 38.487 0.232 0.000 1.142 215 N HN 0.107 nan 8.380 nan 0.000 0.455 216 V N 2.060 121.994 119.914 0.032 0.000 2.357 216 V HA 0.280 4.400 4.120 -0.000 0.000 0.284 216 V C -0.673 175.546 176.094 0.207 0.000 1.018 216 V CA -0.763 61.543 62.300 0.010 0.000 0.841 216 V CB 0.627 32.437 31.823 -0.022 0.000 0.991 216 V HN 0.506 nan 8.190 nan 0.000 0.437 217 W N 3.181 124.439 121.300 -0.070 0.000 2.469 217 W HA 0.660 5.319 4.660 -0.000 0.000 0.320 217 W C 0.643 177.103 176.519 -0.100 0.000 1.086 217 W CA -0.960 56.329 57.345 -0.094 0.000 1.211 217 W CB 1.619 31.025 29.460 -0.091 0.000 1.298 217 W HN 0.652 nan 8.180 nan 0.000 0.525 218 T N -0.719 113.900 114.554 0.107 0.000 2.948 218 T HA 0.258 4.608 4.350 -0.000 0.000 0.285 218 T C 0.664 175.378 174.700 0.024 0.000 1.019 218 T CA -0.750 61.383 62.100 0.054 0.000 1.013 218 T CB 1.356 70.251 68.868 0.046 0.000 1.117 218 T HN 0.369 nan 8.240 nan 0.000 0.533 219 N N 0.157 118.880 118.700 0.038 0.000 2.313 219 N HA 0.091 4.831 4.740 -0.000 0.000 0.207 219 N C -0.195 175.496 175.510 0.301 0.000 1.141 219 N CA -0.340 52.756 53.050 0.076 0.000 0.830 219 N CB -0.566 37.936 38.487 0.025 0.000 1.008 219 N HN 0.700 nan 8.380 nan 0.000 0.481 220 I N 1.730 122.438 120.570 0.230 0.000 2.308 220 I HA 0.047 4.217 4.170 -0.000 0.000 0.293 220 I C 0.794 176.977 176.117 0.109 0.000 1.078 220 I CA -0.430 60.956 61.300 0.143 0.000 1.292 220 I CB 0.130 38.157 38.000 0.045 0.000 1.423 220 I HN 0.137 nan 8.210 nan 0.000 0.493 221 H N 6.472 125.484 119.070 -0.097 0.000 2.547 221 H HA 0.176 4.732 4.556 -0.000 0.000 0.362 221 H C 1.231 176.367 175.328 -0.321 0.000 1.181 221 H CA -0.117 55.661 56.048 -0.451 0.000 1.376 221 H CB 1.237 30.658 29.762 -0.569 0.000 1.488 221 H HN 0.615 nan 8.280 nan 0.000 0.583 222 R N 0.964 120.957 120.500 -0.846 0.000 2.119 222 R HA -0.189 4.151 4.340 -0.000 0.000 0.246 222 R C 1.900 178.075 176.300 -0.208 0.000 1.146 222 R CA 2.531 58.334 56.100 -0.496 0.000 0.962 222 R CB -0.556 29.404 30.300 -0.567 0.000 0.863 222 R HN 0.799 nan 8.270 nan 0.000 0.442 223 T N -1.328 113.247 114.554 0.035 0.000 2.788 223 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 223 T C 1.428 176.107 174.700 -0.036 0.000 1.044 223 T CA 1.561 63.672 62.100 0.018 0.000 1.139 223 T CB -0.365 68.517 68.868 0.024 0.000 0.867 223 T HN 0.290 nan 8.240 nan 0.000 0.454 224 D N 1.334 121.718 120.400 -0.028 0.000 2.178 224 D HA 0.027 4.667 4.640 -0.000 0.000 0.202 224 D C 2.181 178.446 176.300 -0.059 0.000 0.974 224 D CA 0.833 54.812 54.000 -0.036 0.000 0.841 224 D CB -0.117 40.676 40.800 -0.013 0.000 0.953 224 D HN 0.413 nan 8.370 nan 0.000 0.478 225 L N 1.087 122.253 121.223 -0.095 0.000 2.044 225 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 225 L C 2.490 179.297 176.870 -0.104 0.000 1.075 225 L CA 0.998 55.772 54.840 -0.110 0.000 0.747 225 L CB -0.502 41.459 42.059 -0.163 0.000 0.903 225 L HN 0.066 nan 8.230 nan 0.000 0.435 226 E N 0.697 120.828 120.200 -0.115 0.000 2.418 226 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 226 E C 1.893 178.450 176.600 -0.071 0.000 1.026 226 E CA 0.674 57.014 56.400 -0.100 0.000 0.862 226 E CB -0.143 29.490 29.700 -0.111 0.000 0.799 226 E HN 0.412 nan 8.360 nan 0.000 0.518 227 K N 0.789 121.152 120.400 -0.063 0.000 2.418 227 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 227 K C 1.435 178.010 176.600 -0.042 0.000 1.035 227 K CA 0.728 56.986 56.287 -0.048 0.000 1.003 227 K CB 0.142 32.617 32.500 -0.043 0.000 0.793 227 K HN 0.169 nan 8.250 nan 0.000 0.494 228 A N -0.101 122.691 122.820 -0.047 0.000 2.430 228 A HA 0.313 4.633 4.320 -0.000 0.000 0.243 228 A C 1.040 178.600 177.584 -0.040 0.000 1.254 228 A CA 0.365 52.379 52.037 -0.039 0.000 0.914 228 A CB 0.071 19.049 19.000 -0.037 0.000 0.998 228 A HN 0.388 nan 8.150 nan 0.000 0.515 229 G N -0.238 108.534 108.800 -0.047 0.000 2.155 229 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 229 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 229 G C 0.077 174.945 174.900 -0.054 0.000 0.983 229 G CA 0.454 45.527 45.100 -0.046 0.000 0.676 229 G HN 0.516 nan 8.290 nan 0.000 0.528 230 I N 1.562 122.090 120.570 -0.069 0.000 2.337 230 I HA 0.554 4.724 4.170 -0.000 0.000 0.291 230 I C 1.095 177.134 176.117 -0.129 0.000 1.046 230 I CA 0.323 61.574 61.300 -0.083 0.000 1.324 230 I CB 1.054 39.005 38.000 -0.082 0.000 1.409 230 I HN 0.186 nan 8.210 nan 0.000 0.494 231 G N 4.542 113.270 108.800 -0.120 0.000 2.818 231 G HA2 0.492 4.452 3.960 -0.000 0.000 0.286 231 G HA3 0.492 4.452 3.960 -0.000 0.000 0.286 231 G C -1.230 173.593 174.900 -0.129 0.000 1.364 231 G CA -0.605 44.385 45.100 -0.184 0.000 0.938 231 G HN 0.243 nan 8.290 nan 0.000 0.490 232 Y N 0.058 120.330 120.300 -0.047 0.000 2.811 232 Y HA 0.285 4.835 4.550 -0.000 0.000 0.334 232 Y C 1.732 177.615 175.900 -0.028 0.000 1.247 232 Y CA 1.726 59.803 58.100 -0.039 0.000 1.526 232 Y CB 0.771 39.206 38.460 -0.041 0.000 1.284 232 Y HN 1.179 nan 8.280 nan 0.000 0.586 233 G N 0.631 109.528 108.800 0.163 0.000 2.254 233 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.225 233 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.225 233 G C 0.307 175.237 174.900 0.050 0.000 1.003 233 G CA -0.286 44.862 45.100 0.081 0.000 0.622 233 G HN 1.098 nan 8.290 nan 0.000 0.507 234 A N 1.084 123.928 122.820 0.040 0.000 2.492 234 A HA 0.610 4.930 4.320 -0.000 0.000 0.254 234 A C 0.797 178.397 177.584 0.026 0.000 1.091 234 A CA 0.202 52.250 52.037 0.018 0.000 0.768 234 A CB 0.060 19.058 19.000 -0.005 0.000 1.028 234 A HN 0.499 nan 8.150 nan 0.000 0.498 235 R N 1.959 122.473 120.500 0.023 0.000 2.370 235 R HA 0.361 4.701 4.340 -0.000 0.000 0.309 235 R C -0.798 175.517 176.300 0.026 0.000 1.059 235 R CA 0.249 56.366 56.100 0.028 0.000 0.981 235 R CB 0.226 30.540 30.300 0.025 0.000 0.972 235 R HN 0.668 nan 8.270 nan 0.000 0.437 236 L N 2.860 124.105 121.223 0.035 0.000 2.342 236 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 236 L C 0.081 176.981 176.870 0.050 0.000 1.008 236 L CA -0.932 53.928 54.840 0.034 0.000 0.818 236 L CB 2.084 44.161 42.059 0.030 0.000 1.296 236 L HN 0.438 nan 8.230 nan 0.000 0.427 237 R N 2.444 122.970 120.500 0.044 0.000 2.295 237 R HA 0.531 4.871 4.340 -0.000 0.000 0.324 237 R C -1.503 174.839 176.300 0.070 0.000 0.968 237 R CA -0.699 55.436 56.100 0.058 0.000 0.837 237 R CB 1.151 31.471 30.300 0.034 0.000 1.133 237 R HN 0.352 nan 8.270 nan 0.000 0.450 238 L N 4.364 125.659 121.223 0.120 0.000 2.316 238 L HA 0.427 4.767 4.340 -0.000 0.000 0.280 238 L C -1.150 175.845 176.870 0.208 0.000 1.006 238 L CA -0.022 54.900 54.840 0.136 0.000 0.836 238 L CB 1.869 44.000 42.059 0.120 0.000 1.221 238 L HN 0.587 nan 8.230 nan 0.000 0.418 239 T N 6.307 120.940 114.554 0.132 0.000 2.749 239 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 239 T C 0.061 174.841 174.700 0.132 0.000 0.970 239 T CA -0.321 61.845 62.100 0.110 0.000 0.980 239 T CB 0.630 69.522 68.868 0.040 0.000 0.924 239 T HN 0.402 nan 8.240 nan 0.000 0.456 240 L N 2.673 124.010 121.223 0.190 0.000 2.334 240 L HA 0.405 4.744 4.340 -0.000 0.000 0.275 240 L C 0.896 177.828 176.870 0.104 0.000 1.036 240 L CA -0.601 54.343 54.840 0.172 0.000 0.807 240 L CB 0.956 43.184 42.059 0.282 0.000 1.231 240 L HN 0.649 nan 8.230 nan 0.000 0.438 241 D N 1.945 122.394 120.400 0.081 0.000 3.039 241 D HA -0.213 4.427 4.640 -0.000 0.000 0.222 241 D C 1.056 177.376 176.300 0.034 0.000 1.179 241 D CA 1.539 55.574 54.000 0.058 0.000 0.880 241 D CB -0.655 40.185 40.800 0.067 0.000 1.115 241 D HN 1.067 nan 8.370 nan 0.000 0.416 242 G N -2.053 106.765 108.800 0.029 0.000 2.162 242 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 242 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 242 G C 0.954 175.850 174.900 -0.006 0.000 0.976 242 G CA 1.158 46.266 45.100 0.013 0.000 0.655 242 G HN 1.408 nan 8.290 nan 0.000 0.533 243 V N -3.378 116.525 119.914 -0.019 0.000 3.380 243 V HA 0.548 4.668 4.120 -0.000 0.000 0.277 243 V C 0.690 176.715 176.094 -0.114 0.000 1.590 243 V CA 0.177 62.446 62.300 -0.053 0.000 1.019 243 V CB 0.236 32.031 31.823 -0.046 0.000 0.828 243 V HN 0.265 nan 8.190 nan 0.000 0.427 244 L N 3.719 124.861 121.223 -0.134 0.000 2.335 244 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 244 L C -2.670 173.983 176.870 -0.361 0.000 1.037 244 L CA -1.308 53.323 54.840 -0.348 0.000 0.895 244 L CB 1.858 43.689 42.059 -0.381 0.000 1.266 244 L HN 0.078 nan 8.230 nan 0.000 0.439 245 P HA 0.205 nan 4.420 nan 0.000 0.208 245 P C -0.285 176.948 177.300 -0.112 0.000 1.863 245 P CA -0.526 62.495 63.100 -0.133 0.000 1.037 245 P CB -0.221 31.427 31.700 -0.087 0.000 1.881 246 F N 0.835 120.780 119.950 -0.008 0.000 2.628 246 F HA 0.049 4.576 4.527 0.000 0.000 0.362 246 F C 1.348 177.156 175.800 0.014 0.000 1.148 246 F CA 0.815 58.818 58.000 0.005 0.000 1.352 246 F CB 0.330 39.343 39.000 0.021 0.000 1.081 246 F HN 0.171 nan 8.300 nan 0.000 0.605 247 E N 1.355 121.678 120.200 0.205 0.000 2.246 247 E HA 0.766 5.116 4.350 -0.000 0.000 0.266 247 E C -1.100 175.572 176.600 0.120 0.000 0.880 247 E CA -0.904 55.571 56.400 0.126 0.000 0.762 247 E CB 2.087 31.830 29.700 0.071 0.000 1.180 247 E HN 0.678 nan 8.360 nan 0.000 0.416 248 A N 3.376 126.255 122.820 0.098 0.000 2.608 248 A HA 0.638 4.958 4.320 -0.000 0.000 0.292 248 A C -2.867 174.758 177.584 0.069 0.000 1.066 248 A CA -1.352 50.736 52.037 0.085 0.000 0.676 248 A CB 1.376 20.435 19.000 0.098 0.000 1.277 248 A HN 0.360 nan 8.150 nan 0.000 0.413 249 P HA 0.341 nan 4.420 nan 0.000 0.274 249 P C -0.426 176.921 177.300 0.080 0.000 1.231 249 P CA -0.239 62.897 63.100 0.060 0.000 0.790 249 P CB 0.599 32.330 31.700 0.051 0.000 0.951 250 L N 3.128 124.403 121.223 0.088 0.000 2.433 250 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 250 L C 0.299 177.318 176.870 0.248 0.000 1.128 250 L CA 0.944 55.866 54.840 0.138 0.000 0.875 250 L CB -0.589 41.513 42.059 0.072 0.000 1.171 250 L HN 0.524 nan 8.230 nan 0.000 0.463 251 T N 2.075 116.757 114.554 0.213 0.000 2.924 251 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 251 T C -2.132 172.514 174.700 -0.090 0.000 1.045 251 T CA -1.835 60.291 62.100 0.045 0.000 1.015 251 T CB 1.652 70.499 68.868 -0.034 0.000 1.103 251 T HN 0.322 nan 8.240 nan 0.000 0.496 252 P HA 0.098 nan 4.420 nan 0.000 0.218 252 P C 0.561 177.679 177.300 -0.302 0.000 1.149 252 P CA 0.976 63.705 63.100 -0.619 0.000 0.817 252 P CB 0.178 31.453 31.700 -0.709 0.000 0.785 253 T N -3.878 110.475 114.554 -0.335 0.000 2.754 253 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 253 T C 0.022 174.419 174.700 -0.505 0.000 1.205 253 T CA -0.600 61.184 62.100 -0.527 0.000 1.009 253 T CB 0.073 68.733 68.868 -0.346 0.000 1.368 253 T HN -0.338 nan 8.240 nan 0.000 0.509 254 F N 1.086 120.851 119.950 -0.309 0.000 2.146 254 F HA 0.177 4.704 4.527 -0.000 0.000 0.298 254 F C 2.740 178.448 175.800 -0.153 0.000 1.096 254 F CA 1.078 58.913 58.000 -0.275 0.000 1.275 254 F CB -0.862 37.954 39.000 -0.308 0.000 1.008 254 F HN 0.621 nan 8.300 nan 0.000 0.480 255 A N -0.171 122.681 122.820 0.053 0.000 2.125 255 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 255 A C 1.721 179.298 177.584 -0.012 0.000 1.156 255 A CA 1.584 53.630 52.037 0.016 0.000 0.671 255 A CB -0.763 18.237 19.000 0.000 0.000 0.794 255 A HN 0.274 nan 8.150 nan 0.000 0.459 256 D N 0.217 120.592 120.400 -0.041 0.000 2.350 256 D HA -0.011 4.629 4.640 -0.000 0.000 0.216 256 D C 1.893 178.187 176.300 -0.010 0.000 0.968 256 D CA 1.079 55.053 54.000 -0.043 0.000 0.894 256 D CB -0.141 40.611 40.800 -0.079 0.000 0.909 256 D HN 0.492 nan 8.370 nan 0.000 0.520 257 A N 0.152 122.978 122.820 0.009 0.000 2.168 257 A HA 0.332 4.651 4.320 -0.000 0.000 0.215 257 A C 1.629 179.229 177.584 0.026 0.000 1.152 257 A CA 1.450 53.505 52.037 0.031 0.000 0.716 257 A CB -0.176 18.855 19.000 0.052 0.000 0.794 257 A HN 0.328 nan 8.150 nan 0.000 0.465 258 G N -0.713 108.096 108.800 0.015 0.000 2.669 258 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.250 258 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.250 258 G C -0.046 174.863 174.900 0.015 0.000 1.247 258 G CA 0.151 45.259 45.100 0.013 0.000 0.958 258 G HN 0.599 nan 8.290 nan 0.000 0.559 259 E N 0.871 121.083 120.200 0.018 0.000 2.398 259 E HA 0.482 4.832 4.350 -0.000 0.000 0.263 259 E C 1.098 177.710 176.600 0.019 0.000 1.046 259 E CA -0.183 56.228 56.400 0.017 0.000 0.908 259 E CB 0.279 29.991 29.700 0.020 0.000 0.963 259 E HN 0.468 nan 8.360 nan 0.000 0.431 260 I N 2.962 123.539 120.570 0.011 0.000 2.845 260 I HA -0.042 4.128 4.170 -0.000 0.000 0.296 260 I C 1.558 177.685 176.117 0.017 0.000 1.216 260 I CA 1.621 62.925 61.300 0.006 0.000 1.438 260 I CB 0.056 38.055 38.000 -0.002 0.000 1.342 260 I HN 0.875 nan 8.210 nan 0.000 0.577 261 G N 4.075 112.885 108.800 0.017 0.000 2.234 261 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.235 261 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.235 261 G C 0.249 175.186 174.900 0.061 0.000 0.997 261 G CA -0.416 44.705 45.100 0.035 0.000 0.623 261 G HN 0.572 nan 8.290 nan 0.000 0.514 262 N N 1.038 119.773 118.700 0.057 0.000 2.482 262 N HA 0.402 5.142 4.740 -0.000 0.000 0.260 262 N C 0.741 176.301 175.510 0.085 0.000 1.236 262 N CA -0.338 52.756 53.050 0.073 0.000 0.938 262 N CB 0.471 38.993 38.487 0.059 0.000 1.128 262 N HN 0.174 nan 8.380 nan 0.000 0.448 263 I N 1.256 121.889 120.570 0.106 0.000 2.533 263 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 263 I C 0.580 176.758 176.117 0.102 0.000 1.109 263 I CA -0.357 61.007 61.300 0.106 0.000 1.412 263 I CB -0.622 37.467 38.000 0.148 0.000 1.396 263 I HN 0.397 nan 8.210 nan 0.000 0.543 264 A N 8.334 131.227 122.820 0.122 0.000 2.303 264 A HA 0.771 5.091 4.320 -0.000 0.000 0.320 264 A C -0.396 177.331 177.584 0.238 0.000 1.192 264 A CA -0.541 51.586 52.037 0.151 0.000 0.821 264 A CB 0.832 19.907 19.000 0.124 0.000 1.188 264 A HN 0.635 nan 8.150 nan 0.000 0.492 265 I N 3.166 123.855 120.570 0.198 0.000 2.378 265 I HA 0.572 4.742 4.170 -0.000 0.000 0.291 265 I C -0.560 175.686 176.117 0.216 0.000 0.992 265 I CA -0.546 60.856 61.300 0.170 0.000 1.154 265 I CB 1.306 39.353 38.000 0.078 0.000 1.315 265 I HN 0.836 nan 8.210 nan 0.000 0.448 266 Y N 4.262 124.554 120.300 -0.012 0.000 2.705 266 Y HA 0.697 5.247 4.550 0.000 0.000 0.332 266 Y C -1.896 173.979 175.900 -0.041 0.000 1.221 266 Y CA -1.459 56.627 58.100 -0.022 0.000 1.059 266 Y CB 1.100 39.456 38.460 -0.173 0.000 1.298 266 Y HN 0.211 nan 8.280 nan 0.000 0.459 267 L N 3.773 124.987 121.223 -0.016 0.000 2.272 267 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 267 L C -0.384 176.430 176.870 -0.093 0.000 1.032 267 L CA -0.818 53.905 54.840 -0.194 0.000 0.810 267 L CB 1.016 42.977 42.059 -0.164 0.000 1.205 267 L HN 0.813 nan 8.230 nan 0.000 0.422 268 N N 0.855 119.377 118.700 -0.297 0.000 2.294 268 N HA -0.024 4.716 4.740 -0.000 0.000 0.248 268 N C 0.953 176.389 175.510 -0.123 0.000 1.300 268 N CA -0.083 52.889 53.050 -0.131 0.000 0.925 268 N CB 0.320 38.441 38.487 -0.610 0.000 1.188 268 N HN 0.524 nan 8.380 nan 0.000 0.512 269 S N -1.643 114.025 115.700 -0.052 0.000 2.555 269 S HA -0.002 4.468 4.470 -0.000 0.000 0.230 269 S C 0.859 175.453 174.600 -0.010 0.000 0.978 269 S CA 0.043 58.254 58.200 0.017 0.000 0.934 269 S CB -0.240 63.029 63.200 0.115 0.000 0.766 269 S HN 0.517 nan 8.310 nan 0.000 0.533 270 R N 0.573 120.989 120.500 -0.139 0.000 2.362 270 R HA 0.360 4.700 4.340 -0.000 0.000 0.227 270 R C 1.551 177.851 176.300 -0.001 0.000 0.905 270 R CA 0.443 56.529 56.100 -0.022 0.000 1.067 270 R CB -0.889 29.365 30.300 -0.077 0.000 1.078 270 R HN 0.594 nan 8.270 nan 0.000 0.516 271 G N 0.556 109.242 108.800 -0.189 0.000 2.141 271 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.231 271 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.231 271 G C -0.468 173.926 174.900 -0.843 0.000 0.984 271 G CA -0.217 44.592 45.100 -0.485 0.000 0.660 271 G HN 0.308 nan 8.290 nan 0.000 0.525 272 Y N -0.913 119.085 120.300 -0.502 0.000 2.387 272 Y HA 0.636 5.186 4.550 -0.000 0.000 0.336 272 Y C 0.669 176.309 175.900 -0.434 0.000 1.067 272 Y CA -1.174 56.664 58.100 -0.437 0.000 1.114 272 Y CB 1.525 39.783 38.460 -0.335 0.000 1.208 272 Y HN 0.198 nan 8.280 nan 0.000 0.458 273 L N 2.847 123.958 121.223 -0.186 0.000 2.601 273 L HA 0.147 4.487 4.340 -0.000 0.000 0.277 273 L C -0.398 176.330 176.870 -0.237 0.000 1.219 273 L CA 1.083 55.793 54.840 -0.217 0.000 0.915 273 L CB -0.307 41.675 42.059 -0.128 0.000 1.160 273 L HN 0.618 nan 8.230 nan 0.000 0.494 274 S N 5.324 120.757 115.700 -0.445 0.000 2.618 274 S HA 0.714 5.184 4.470 -0.000 0.000 0.277 274 S C -1.054 173.317 174.600 -0.382 0.000 1.138 274 S CA -0.619 57.303 58.200 -0.464 0.000 0.844 274 S CB 1.822 64.489 63.200 -0.889 0.000 1.127 274 S HN 0.689 nan 8.310 nan 0.000 0.474 275 I N 0.914 121.457 120.570 -0.046 0.000 2.656 275 I HA 0.806 4.976 4.170 -0.000 0.000 0.292 275 I C -1.176 175.078 176.117 0.227 0.000 1.144 275 I CA -0.415 60.934 61.300 0.082 0.000 1.038 275 I CB 1.535 39.463 38.000 -0.120 0.000 1.244 275 I HN 0.874 nan 8.210 nan 0.000 0.420 276 A N 6.880 129.873 122.820 0.289 0.000 2.583 276 A HA 0.776 5.096 4.320 -0.000 0.000 0.289 276 A C -1.374 176.270 177.584 0.100 0.000 1.151 276 A CA -0.837 51.328 52.037 0.213 0.000 0.695 276 A CB 1.800 21.039 19.000 0.399 0.000 1.290 276 A HN 0.695 nan 8.150 nan 0.000 0.419 277 R N 0.494 121.015 120.500 0.036 0.000 2.598 277 R HA 0.343 4.683 4.340 -0.000 0.000 0.279 277 R C -0.749 175.552 176.300 0.002 0.000 0.984 277 R CA -0.942 55.179 56.100 0.035 0.000 0.999 277 R CB 0.941 31.257 30.300 0.027 0.000 1.114 277 R HN 0.720 nan 8.270 nan 0.000 0.493 278 N N 1.312 120.027 118.700 0.025 0.000 2.416 278 N HA 0.024 4.764 4.740 -0.000 0.000 0.265 278 N C -0.022 175.449 175.510 -0.064 0.000 1.195 278 N CA 0.801 53.852 53.050 0.002 0.000 0.943 278 N CB 0.409 38.915 38.487 0.032 0.000 1.115 278 N HN 0.755 nan 8.380 nan 0.000 0.481 279 A N 1.879 124.600 122.820 -0.164 0.000 2.783 279 A HA 0.048 4.368 4.320 -0.000 0.000 0.292 279 A C 0.150 177.679 177.584 -0.092 0.000 1.495 279 A CA 1.230 53.174 52.037 -0.154 0.000 0.787 279 A CB -1.972 16.969 19.000 -0.098 0.000 1.017 279 A HN 1.212 nan 8.150 nan 0.000 0.516 280 A N -0.953 121.810 122.820 -0.095 0.000 2.594 280 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 280 A C 0.028 177.564 177.584 -0.080 0.000 1.071 280 A CA 0.498 52.501 52.037 -0.056 0.000 0.685 280 A CB 0.689 19.673 19.000 -0.026 0.000 1.285 280 A HN 1.735 nan 8.150 nan 0.000 0.405 281 S N 0.229 115.884 115.700 -0.076 0.000 2.499 281 S HA 0.340 4.810 4.470 -0.000 0.000 0.275 281 S C 0.780 175.287 174.600 -0.155 0.000 1.257 281 S CA -0.377 57.724 58.200 -0.164 0.000 1.050 281 S CB 0.393 63.503 63.200 -0.151 0.000 0.937 281 S HN 1.217 nan 8.310 nan 0.000 0.490 282 L N 6.485 127.607 121.223 -0.168 0.000 2.145 282 L HA 0.388 4.728 4.340 -0.000 0.000 0.201 282 L C 2.307 179.151 176.870 -0.042 0.000 1.075 282 L CA 2.103 56.912 54.840 -0.052 0.000 0.773 282 L CB -1.296 40.727 42.059 -0.059 0.000 0.936 282 L HN 0.791 nan 8.230 nan 0.000 0.451 283 A N -1.139 121.558 122.820 -0.206 0.000 1.897 283 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 283 A C 2.072 179.635 177.584 -0.035 0.000 1.181 283 A CA 1.590 53.552 52.037 -0.126 0.000 0.620 283 A CB -0.897 17.948 19.000 -0.258 0.000 0.821 283 A HN 0.518 nan 8.150 nan 0.000 0.443 284 Y N 0.129 120.369 120.300 -0.101 0.000 2.133 284 Y HA -0.029 4.521 4.550 -0.000 0.000 0.287 284 Y C -0.130 175.611 175.900 -0.265 0.000 1.134 284 Y CA 0.961 58.936 58.100 -0.207 0.000 1.133 284 Y CB -2.162 36.197 38.460 -0.169 0.000 0.987 284 Y HN 0.279 nan 8.280 nan 0.000 0.502 285 P HA -0.163 nan 4.420 nan 0.000 0.216 285 P C 0.693 177.889 177.300 -0.174 0.000 1.150 285 P CA 1.784 64.735 63.100 -0.248 0.000 0.837 285 P CB -0.219 31.135 31.700 -0.576 0.000 0.786 286 Y N -2.885 117.523 120.300 0.180 0.000 2.485 286 Y HA 0.173 4.723 4.550 0.000 0.000 0.260 286 Y C 0.729 176.795 175.900 0.278 0.000 1.173 286 Y CA -0.597 57.633 58.100 0.215 0.000 1.252 286 Y CB -1.349 37.223 38.460 0.186 0.000 1.123 286 Y HN 0.138 nan 8.280 nan 0.000 0.524 287 H N -0.210 118.976 119.070 0.193 0.000 2.713 287 H HA -0.172 4.384 4.556 0.000 0.000 0.311 287 H C -0.079 175.348 175.328 0.166 0.000 1.175 287 H CA 0.400 56.547 56.048 0.164 0.000 1.143 287 H CB -1.483 28.351 29.762 0.119 0.000 1.434 287 H HN 0.285 nan 8.280 nan 0.000 0.418 288 L N 0.756 122.120 121.223 0.235 0.000 2.452 288 L HA 0.250 4.590 4.340 -0.000 0.000 0.267 288 L C 0.805 177.752 176.870 0.128 0.000 1.188 288 L CA 0.497 55.444 54.840 0.178 0.000 0.821 288 L CB 0.651 42.808 42.059 0.163 0.000 1.102 288 L HN 0.038 nan 8.230 nan 0.000 0.470 289 K N 1.529 121.990 120.400 0.103 0.000 2.508 289 K HA 0.249 4.569 4.320 -0.000 0.000 0.260 289 K C -0.999 175.632 176.600 0.052 0.000 0.949 289 K CA -0.866 55.471 56.287 0.084 0.000 0.834 289 K CB 2.083 34.639 32.500 0.094 0.000 1.365 289 K HN 0.547 nan 8.250 nan 0.000 0.437 290 E N 0.003 120.225 120.200 0.036 0.000 2.502 290 E HA 0.103 4.453 4.350 -0.000 0.000 0.261 290 E C 0.624 177.236 176.600 0.021 0.000 0.974 290 E CA 1.523 57.932 56.400 0.015 0.000 0.936 290 E CB 0.109 29.813 29.700 0.006 0.000 0.926 290 E HN 0.736 nan 8.360 nan 0.000 0.459 291 G N 3.683 112.491 108.800 0.013 0.000 2.217 291 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 291 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 291 G C 0.371 175.286 174.900 0.026 0.000 0.990 291 G CA 0.220 45.328 45.100 0.014 0.000 0.627 291 G HN 0.532 nan 8.290 nan 0.000 0.522 292 M N 2.337 121.959 119.600 0.038 0.000 2.248 292 M HA 0.367 4.847 4.480 -0.000 0.000 0.337 292 M C 1.474 177.800 176.300 0.043 0.000 1.121 292 M CA 0.522 55.850 55.300 0.047 0.000 1.155 292 M CB 0.729 33.368 32.600 0.065 0.000 1.514 292 M HN 0.596 nan 8.290 nan 0.000 0.452 293 S N 1.741 117.467 115.700 0.042 0.000 2.573 293 S HA 0.502 4.972 4.470 -0.000 0.000 0.277 293 S C -0.288 174.342 174.600 0.051 0.000 1.346 293 S CA -0.787 57.437 58.200 0.040 0.000 1.034 293 S CB 0.699 63.919 63.200 0.034 0.000 0.879 293 S HN 0.776 nan 8.310 nan 0.000 0.528 294 A N 2.453 125.301 122.820 0.046 0.000 2.385 294 A HA 0.664 4.984 4.320 -0.000 0.000 0.290 294 A C -0.217 177.394 177.584 0.044 0.000 1.094 294 A CA -0.863 51.206 52.037 0.053 0.000 0.729 294 A CB 1.030 20.059 19.000 0.049 0.000 1.194 294 A HN 0.931 nan 8.150 nan 0.000 0.442 295 R N 2.099 122.628 120.500 0.048 0.000 2.514 295 R HA 0.778 5.118 4.340 -0.000 0.000 0.301 295 R C -1.950 174.372 176.300 0.038 0.000 0.962 295 R CA -0.387 55.734 56.100 0.036 0.000 0.882 295 R CB 1.887 32.205 30.300 0.030 0.000 1.143 295 R HN 0.593 nan 8.270 nan 0.000 0.452 296 V N 4.179 124.108 119.914 0.024 0.000 2.760 296 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 296 V C -1.550 174.550 176.094 0.009 0.000 1.077 296 V CA -0.376 61.936 62.300 0.020 0.000 0.910 296 V CB 2.120 33.948 31.823 0.008 0.000 1.008 296 V HN 1.010 nan 8.190 nan 0.000 0.424 297 E N 5.299 125.506 120.200 0.011 0.000 2.331 297 E HA 0.806 5.156 4.350 -0.000 0.000 0.275 297 E C -0.625 175.978 176.600 0.004 0.000 0.895 297 E CA -0.844 55.559 56.400 0.004 0.000 0.753 297 E CB 2.288 31.992 29.700 0.006 0.000 1.216 297 E HN 0.815 nan 8.360 nan 0.000 0.434 298 A N 0.000 122.818 122.820 -0.003 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 298 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486