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_B 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 0.000 176.302 176.300 0.004 0.000 0.893 8 R CA 0.000 56.103 56.100 0.005 0.000 0.921 8 R CB 0.000 30.306 30.300 0.011 0.000 0.687 9 P HA 0.277 nan 4.420 nan 0.000 0.275 9 P C -0.325 176.960 177.300 -0.027 0.000 1.228 9 P CA -0.016 63.067 63.100 -0.029 0.000 0.786 9 P CB 1.259 32.932 31.700 -0.046 0.000 0.927 10 I N 2.337 122.882 120.570 -0.043 0.000 2.465 10 I HA 0.392 4.563 4.170 0.001 0.000 0.291 10 I C 0.104 176.132 176.117 -0.147 0.000 1.014 10 I CA -0.910 60.368 61.300 -0.036 0.000 1.093 10 I CB 1.850 39.895 38.000 0.074 0.000 1.267 10 I HN 0.148 nan 8.210 nan 0.000 0.431 11 I N 5.297 125.776 120.570 -0.151 0.000 2.362 11 I HA 0.535 4.705 4.170 0.001 0.000 0.289 11 I C 0.075 176.105 176.117 -0.146 0.000 0.994 11 I CA -0.528 60.645 61.300 -0.213 0.000 1.158 11 I CB 1.780 39.647 38.000 -0.222 0.000 1.315 11 I HN 0.580 nan 8.210 nan 0.000 0.451 12 A N 6.928 129.589 122.820 -0.265 0.000 2.260 12 A HA 0.617 4.937 4.320 0.001 0.000 0.314 12 A C -1.059 176.604 177.584 0.131 0.000 1.257 12 A CA -0.260 51.707 52.037 -0.117 0.000 0.871 12 A CB 0.455 19.162 19.000 -0.489 0.000 1.166 12 A HN 0.520 nan 8.150 nan 0.000 0.522 13 F N 4.399 124.363 119.950 0.022 0.000 2.426 13 F HA 0.640 5.167 4.527 0.001 0.000 0.348 13 F C -0.509 175.312 175.800 0.035 0.000 1.124 13 F CA -1.722 56.330 58.000 0.087 0.000 1.008 13 F CB 1.713 40.808 39.000 0.158 0.000 1.139 13 F HN 0.478 nan 8.300 nan 0.000 0.452 14 M N 6.678 126.329 119.600 0.086 0.000 2.197 14 M HA 0.450 4.931 4.480 0.001 0.000 0.301 14 M C -1.277 174.951 176.300 -0.118 0.000 0.987 14 M CA -0.003 55.193 55.300 -0.173 0.000 0.921 14 M CB 1.357 33.985 32.600 0.047 0.000 1.569 14 M HN 0.761 nan 8.290 nan 0.000 0.431 15 S N 2.640 118.213 115.700 -0.210 0.000 2.720 15 S HA 0.626 5.096 4.470 0.001 0.000 0.287 15 S C -0.317 174.290 174.600 0.011 0.000 1.168 15 S CA -0.530 57.669 58.200 -0.002 0.000 0.832 15 S CB 1.686 64.864 63.200 -0.036 0.000 1.166 15 S HN 0.666 nan 8.310 nan 0.000 0.493 16 D N -0.013 120.403 120.400 0.027 0.000 2.388 16 D HA 0.170 4.811 4.640 0.001 0.000 0.221 16 D C 1.110 177.369 176.300 -0.069 0.000 1.133 16 D CA -0.214 53.752 54.000 -0.056 0.000 0.831 16 D CB -0.512 40.212 40.800 -0.126 0.000 0.962 16 D HN 0.463 nan 8.370 nan 0.000 0.502 17 L N 0.072 121.285 121.223 -0.017 0.000 2.478 17 L HA 0.220 4.560 4.340 0.001 0.000 0.223 17 L C 1.393 178.214 176.870 -0.081 0.000 1.140 17 L CA 0.528 55.339 54.840 -0.048 0.000 0.842 17 L CB -0.654 41.394 42.059 -0.018 0.000 0.953 17 L HN 0.328 nan 8.230 nan 0.000 0.452 18 G N 0.322 109.085 108.800 -0.062 0.000 2.855 18 G HA2 -0.276 3.684 3.960 0.001 0.000 0.352 18 G HA3 -0.276 3.684 3.960 0.001 0.000 0.352 18 G C 0.278 175.134 174.900 -0.073 0.000 1.415 18 G CA -0.110 44.951 45.100 -0.064 0.000 0.871 18 G HN 0.241 nan 8.290 nan 0.000 0.543 19 T N -4.018 110.501 114.554 -0.058 0.000 3.339 19 T HA 0.483 4.833 4.350 0.001 0.000 0.292 19 T C 1.389 176.062 174.700 -0.045 0.000 1.012 19 T CA 1.118 63.186 62.100 -0.054 0.000 0.937 19 T CB 0.199 69.052 68.868 -0.024 0.000 1.164 19 T HN 1.752 nan 8.240 nan 0.000 0.509 20 T N -1.491 113.033 114.554 -0.049 0.000 3.054 20 T HA 0.259 4.610 4.350 0.001 0.000 0.255 20 T C 0.298 174.978 174.700 -0.033 0.000 1.035 20 T CA 0.110 62.185 62.100 -0.041 0.000 0.941 20 T CB 0.111 68.951 68.868 -0.047 0.000 1.026 20 T HN 0.578 nan 8.240 nan 0.000 0.533 21 D N 0.700 121.081 120.400 -0.032 0.000 2.867 21 D HA 0.153 4.793 4.640 0.001 0.000 0.308 21 D C -0.406 175.892 176.300 -0.002 0.000 1.202 21 D CA -0.445 53.545 54.000 -0.017 0.000 1.035 21 D CB 0.409 41.196 40.800 -0.022 0.000 1.427 21 D HN 0.061 nan 8.370 nan 0.000 0.570 22 D N -0.726 119.686 120.400 0.020 0.000 2.319 22 D HA 0.036 4.676 4.640 0.001 0.000 0.230 22 D C 0.865 177.222 176.300 0.096 0.000 1.094 22 D CA -0.082 53.946 54.000 0.048 0.000 0.856 22 D CB 0.097 40.929 40.800 0.053 0.000 0.915 22 D HN 0.165 nan 8.370 nan 0.000 0.517 23 S N 0.247 116.006 115.700 0.097 0.000 2.353 23 S HA -0.126 4.345 4.470 0.001 0.000 0.222 23 S C 2.214 176.992 174.600 0.296 0.000 1.035 23 S CA 0.968 59.311 58.200 0.239 0.000 1.025 23 S CB -0.281 62.964 63.200 0.074 0.000 0.902 23 S HN 0.215 nan 8.310 nan 0.000 0.440 24 V N 2.092 122.072 119.914 0.110 0.000 2.392 24 V HA -0.220 3.900 4.120 0.001 0.000 0.249 24 V C 2.614 178.804 176.094 0.159 0.000 1.059 24 V CA 1.698 64.047 62.300 0.082 0.000 1.051 24 V CB -1.237 30.411 31.823 -0.292 0.000 0.658 24 V HN 0.550 nan 8.190 nan 0.000 0.455 25 A N -0.936 121.948 122.820 0.106 0.000 1.933 25 A HA -0.270 4.051 4.320 0.001 0.000 0.218 25 A C 2.185 179.831 177.584 0.103 0.000 1.175 25 A CA 1.793 53.895 52.037 0.107 0.000 0.628 25 A CB -0.431 18.616 19.000 0.078 0.000 0.814 25 A HN 0.625 nan 8.150 nan 0.000 0.444 26 Q N -0.884 118.983 119.800 0.111 0.000 2.050 26 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 26 Q C 2.350 178.342 176.000 -0.014 0.000 0.980 26 Q CA 1.777 57.618 55.803 0.063 0.000 0.840 26 Q CB -0.484 28.316 28.738 0.103 0.000 0.898 26 Q HN 0.777 nan 8.270 nan 0.000 0.424 27 C N 0.876 120.174 119.300 -0.003 0.000 2.432 27 C HA -0.128 4.333 4.460 0.001 0.000 0.277 27 C C 2.436 177.340 174.990 -0.144 0.000 1.249 27 C CA 0.739 59.688 59.018 -0.115 0.000 1.725 27 C CB -0.721 27.009 27.740 -0.016 0.000 2.028 27 C HN 0.473 nan 8.230 nan 0.000 0.477 28 K N 0.693 121.081 120.400 -0.019 0.000 2.057 28 K HA -0.086 4.235 4.320 0.001 0.000 0.207 28 K C 2.291 178.926 176.600 0.058 0.000 1.049 28 K CA 1.659 57.929 56.287 -0.028 0.000 0.931 28 K CB -0.612 31.992 32.500 0.172 0.000 0.714 28 K HN 0.597 nan 8.250 nan 0.000 0.440 29 G N 1.670 110.542 108.800 0.119 0.000 2.469 29 G HA2 -0.254 3.706 3.960 0.001 0.000 0.219 29 G HA3 -0.254 3.706 3.960 0.001 0.000 0.219 29 G C 1.486 176.416 174.900 0.051 0.000 1.150 29 G CA 0.758 45.941 45.100 0.138 0.000 0.763 29 G HN 0.118 nan 8.290 nan 0.000 0.561 30 L N -0.435 120.757 121.223 -0.052 0.000 2.156 30 L HA 0.060 4.400 4.340 0.001 0.000 0.208 30 L C 3.064 179.826 176.870 -0.180 0.000 1.095 30 L CA 0.591 55.363 54.840 -0.113 0.000 0.770 30 L CB -0.220 41.746 42.059 -0.155 0.000 0.914 30 L HN 0.245 nan 8.230 nan 0.000 0.439 31 M N -1.640 117.805 119.600 -0.259 0.000 2.086 31 M HA -0.226 4.254 4.480 0.001 0.000 0.261 31 M C 2.220 178.308 176.300 -0.353 0.000 1.067 31 M CA 1.968 57.041 55.300 -0.378 0.000 1.116 31 M CB -0.383 31.900 32.600 -0.530 0.000 1.348 31 M HN 0.114 nan 8.290 nan 0.000 0.407 32 Y N -0.285 119.955 120.300 -0.099 0.000 2.352 32 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 32 Y C 2.734 178.586 175.900 -0.080 0.000 1.136 32 Y CA 1.136 59.191 58.100 -0.075 0.000 1.227 32 Y CB -0.852 37.580 38.460 -0.048 0.000 0.991 32 Y HN 0.211 nan 8.280 nan 0.000 0.545 33 S N 0.000 115.727 115.700 0.044 0.000 2.368 33 S HA -0.140 4.330 4.470 0.001 0.000 0.224 33 S C 2.017 176.576 174.600 -0.069 0.000 1.029 33 S CA 1.426 59.620 58.200 -0.010 0.000 0.988 33 S CB -0.378 62.801 63.200 -0.034 0.000 0.838 33 S HN 0.383 nan 8.310 nan 0.000 0.462 34 I N -0.443 120.034 120.570 -0.155 0.000 2.480 34 I HA 0.029 4.200 4.170 0.001 0.000 0.251 34 I C 0.855 176.852 176.117 -0.199 0.000 1.124 34 I CA 0.525 61.667 61.300 -0.263 0.000 1.444 34 I CB 0.267 37.957 38.000 -0.517 0.000 1.098 34 I HN 0.267 nan 8.210 nan 0.000 0.428 35 C N 2.148 121.354 119.300 -0.158 0.000 3.002 35 C HA 0.381 4.841 4.460 0.001 0.000 0.248 35 C C -1.384 173.587 174.990 -0.032 0.000 1.153 35 C CA -1.664 57.290 59.018 -0.106 0.000 1.502 35 C CB -0.333 27.321 27.740 -0.143 0.000 1.805 35 C HN 0.104 nan 8.230 nan 0.000 0.450 36 P HA -0.147 nan 4.420 nan 0.000 0.217 36 P C 0.936 178.298 177.300 0.103 0.000 1.148 36 P CA 1.670 64.812 63.100 0.070 0.000 0.828 36 P CB 0.084 31.804 31.700 0.034 0.000 0.783 37 D N -1.563 118.870 120.400 0.055 0.000 2.328 37 D HA 0.001 4.641 4.640 0.001 0.000 0.221 37 D C 0.546 176.882 176.300 0.061 0.000 1.072 37 D CA -0.217 53.817 54.000 0.056 0.000 0.850 37 D CB -0.918 39.898 40.800 0.025 0.000 0.922 37 D HN -0.008 nan 8.370 nan 0.000 0.516 38 V N 0.635 120.577 119.914 0.047 0.000 2.843 38 V HA 0.153 4.273 4.120 0.001 0.000 0.305 38 V C 0.064 176.205 176.094 0.077 0.000 1.065 38 V CA 0.297 62.589 62.300 -0.014 0.000 1.116 38 V CB 1.228 32.951 31.823 -0.166 0.000 0.968 38 V HN 0.225 nan 8.190 nan 0.000 0.487 39 T N 5.963 120.547 114.554 0.050 0.000 2.758 39 T HA 0.445 4.795 4.350 0.001 0.000 0.285 39 T C -0.474 174.253 174.700 0.046 0.000 0.981 39 T CA -0.267 61.898 62.100 0.108 0.000 0.965 39 T CB 1.214 70.148 68.868 0.110 0.000 0.927 39 T HN 0.490 nan 8.240 nan 0.000 0.448 40 V N 4.694 124.643 119.914 0.059 0.000 2.383 40 V HA 0.338 4.458 4.120 0.001 0.000 0.275 40 V C 0.114 176.302 176.094 0.157 0.000 1.036 40 V CA -0.673 61.647 62.300 0.032 0.000 0.889 40 V CB 1.321 33.108 31.823 -0.061 0.000 0.985 40 V HN 0.657 nan 8.190 nan 0.000 0.459 41 V N 4.394 124.414 119.914 0.177 0.000 2.370 41 V HA 0.322 4.442 4.120 0.001 0.000 0.283 41 V C -0.036 176.206 176.094 0.246 0.000 1.023 41 V CA -0.804 61.640 62.300 0.239 0.000 0.857 41 V CB 1.555 33.595 31.823 0.362 0.000 0.985 41 V HN 0.790 nan 8.190 nan 0.000 0.443 42 D N 3.633 124.173 120.400 0.232 0.000 2.383 42 D HA 0.159 4.799 4.640 0.001 0.000 0.252 42 D C 0.847 177.189 176.300 0.070 0.000 1.166 42 D CA 0.067 54.172 54.000 0.176 0.000 0.879 42 D CB 2.345 43.260 40.800 0.193 0.000 1.164 42 D HN 0.240 nan 8.370 nan 0.000 0.462 43 V N 1.969 121.854 119.914 -0.048 0.000 2.278 43 V HA -0.016 4.104 4.120 0.001 0.000 0.238 43 V C 0.921 176.899 176.094 -0.194 0.000 1.039 43 V CA 1.034 63.315 62.300 -0.033 0.000 1.017 43 V CB -0.150 31.678 31.823 0.008 0.000 0.657 43 V HN 0.915 nan 8.190 nan 0.000 0.462 44 C N -2.092 116.929 119.300 -0.466 0.000 3.224 44 C HA 0.498 4.958 4.460 0.001 0.000 0.348 44 C C -0.208 174.311 174.990 -0.785 0.000 1.242 44 C CA -0.772 57.934 59.018 -0.520 0.000 1.180 44 C CB 0.617 28.096 27.740 -0.436 0.000 1.458 44 C HN 0.504 nan 8.230 nan 0.000 0.485 45 H N 0.482 119.417 119.070 -0.224 0.000 2.885 45 H HA 0.221 4.778 4.556 0.001 0.000 0.254 45 H C 1.264 176.475 175.328 -0.196 0.000 1.185 45 H CA 0.826 56.740 56.048 -0.224 0.000 1.029 45 H CB 0.726 30.357 29.762 -0.218 0.000 1.743 45 H HN 0.879 nan 8.280 nan 0.000 0.632 46 S N 0.124 115.727 115.700 -0.162 0.000 2.554 46 S HA 0.087 4.558 4.470 0.001 0.000 0.226 46 S C 0.986 175.492 174.600 -0.157 0.000 0.980 46 S CA -0.636 57.471 58.200 -0.157 0.000 0.939 46 S CB -0.248 62.846 63.200 -0.176 0.000 0.832 46 S HN 0.294 nan 8.310 nan 0.000 0.486 47 M N 1.362 120.874 119.600 -0.145 0.000 2.252 47 M HA 0.248 4.728 4.480 0.001 0.000 0.321 47 M C -0.246 176.029 176.300 -0.042 0.000 1.070 47 M CA 0.210 55.522 55.300 0.019 0.000 1.143 47 M CB -0.658 32.053 32.600 0.185 0.000 1.498 47 M HN -0.092 nan 8.290 nan 0.000 0.445 48 T N 3.701 118.251 114.554 -0.008 0.000 2.822 48 T HA 0.149 4.499 4.350 0.001 0.000 0.288 48 T C -2.254 172.317 174.700 -0.214 0.000 0.991 48 T CA -0.393 61.646 62.100 -0.102 0.000 1.176 48 T CB -0.603 68.240 68.868 -0.041 0.000 0.951 48 T HN 0.519 nan 8.240 nan 0.000 0.526 49 P HA -0.062 nan 4.420 nan 0.000 0.264 49 P C 0.322 177.222 177.300 -0.667 0.000 1.183 49 P CA 0.188 62.732 63.100 -0.927 0.000 0.763 49 P CB 0.139 30.765 31.700 -1.790 0.000 0.807 50 W N -0.037 121.289 121.300 0.043 0.000 2.062 50 W HA -0.172 4.488 4.660 0.001 0.000 0.257 50 W C -0.012 176.513 176.519 0.009 0.000 1.024 50 W CA 0.316 57.681 57.345 0.032 0.000 0.471 50 W CB -2.193 27.282 29.460 0.025 0.000 2.039 50 W HN 0.362 nan 8.180 nan 0.000 1.321 51 D N 2.029 122.493 120.400 0.107 0.000 2.468 51 D HA 0.348 4.988 4.640 0.001 0.000 0.218 51 D C 1.389 177.683 176.300 -0.009 0.000 1.155 51 D CA 0.647 54.667 54.000 0.033 0.000 0.924 51 D CB 0.738 41.535 40.800 -0.004 0.000 1.029 51 D HN -0.023 nan 8.370 nan 0.000 0.515 52 V N 1.790 121.695 119.914 -0.015 0.000 2.515 52 V HA -0.147 3.973 4.120 0.001 0.000 0.250 52 V C 1.669 177.690 176.094 -0.121 0.000 1.058 52 V CA 1.179 63.486 62.300 0.012 0.000 1.064 52 V CB -0.538 31.357 31.823 0.120 0.000 0.675 52 V HN 0.192 nan 8.190 nan 0.000 0.461 53 E N 0.953 120.872 120.200 -0.469 0.000 2.107 53 E HA -0.141 4.209 4.350 0.001 0.000 0.191 53 E C 2.212 178.629 176.600 -0.304 0.000 0.982 53 E CA 1.469 57.423 56.400 -0.742 0.000 0.809 53 E CB -0.271 28.902 29.700 -0.878 0.000 0.756 53 E HN 0.877 nan 8.360 nan 0.000 0.459 54 E N 0.165 120.230 120.200 -0.225 0.000 2.047 54 E HA -0.126 4.225 4.350 0.001 0.000 0.191 54 E C 2.176 178.595 176.600 -0.301 0.000 0.987 54 E CA 1.181 57.442 56.400 -0.232 0.000 0.799 54 E CB -0.321 29.316 29.700 -0.104 0.000 0.752 54 E HN 0.267 nan 8.360 nan 0.000 0.449 55 G N 0.905 109.667 108.800 -0.063 0.000 2.440 55 G HA2 -0.318 3.642 3.960 0.001 0.000 0.218 55 G HA3 -0.318 3.642 3.960 0.001 0.000 0.218 55 G C 1.698 176.619 174.900 0.035 0.000 1.154 55 G CA 1.102 46.252 45.100 0.084 0.000 0.767 55 G HN 0.439 nan 8.290 nan 0.000 0.552 56 A N 0.985 123.827 122.820 0.038 0.000 1.917 56 A HA -0.125 4.195 4.320 0.001 0.000 0.219 56 A C 2.437 180.024 177.584 0.005 0.000 1.182 56 A CA 1.798 53.892 52.037 0.095 0.000 0.633 56 A CB -0.433 18.739 19.000 0.286 0.000 0.819 56 A HN 0.407 nan 8.150 nan 0.000 0.448 57 R N -1.864 118.539 120.500 -0.161 0.000 2.152 57 R HA -0.134 4.207 4.340 0.001 0.000 0.232 57 R C 1.418 177.644 176.300 -0.123 0.000 1.117 57 R CA 1.502 57.486 56.100 -0.194 0.000 0.981 57 R CB -0.390 29.712 30.300 -0.329 0.000 0.870 57 R HN 0.700 nan 8.270 nan 0.000 0.451 58 Y N 0.200 120.565 120.300 0.107 0.000 2.546 58 Y HA 0.076 4.627 4.550 0.000 0.000 0.287 58 Y C 1.911 177.873 175.900 0.103 0.000 1.158 58 Y CA 0.086 58.246 58.100 0.100 0.000 1.307 58 Y CB -0.107 38.385 38.460 0.052 0.000 1.036 58 Y HN 0.135 nan 8.280 nan 0.000 0.532 59 I N -5.736 114.957 120.570 0.205 0.000 4.456 59 I HA 0.168 4.338 4.170 0.001 0.000 0.329 59 I C 1.549 177.745 176.117 0.131 0.000 1.313 59 I CA 0.255 61.659 61.300 0.174 0.000 1.205 59 I CB -0.297 37.852 38.000 0.249 0.000 1.179 59 I HN -0.155 nan 8.210 nan 0.000 0.419 60 V N 2.520 122.513 119.914 0.131 0.000 2.515 60 V HA -0.154 3.966 4.120 0.001 0.000 0.250 60 V C 1.592 177.860 176.094 0.291 0.000 1.058 60 V CA 2.451 64.848 62.300 0.161 0.000 1.064 60 V CB -0.448 31.442 31.823 0.112 0.000 0.675 60 V HN 0.451 nan 8.190 nan 0.000 0.461 61 D N -0.683 119.868 120.400 0.253 0.000 2.339 61 D HA 0.114 4.754 4.640 0.001 0.000 0.217 61 D C 1.916 178.468 176.300 0.420 0.000 1.050 61 D CA 0.264 54.463 54.000 0.331 0.000 0.856 61 D CB 0.374 41.390 40.800 0.359 0.000 0.922 61 D HN 0.420 nan 8.370 nan 0.000 0.518 62 L N 0.842 122.206 121.223 0.236 0.000 2.072 62 L HA -0.055 4.286 4.340 0.001 0.000 0.205 62 L C -0.463 176.583 176.870 0.293 0.000 1.079 62 L CA 1.114 56.122 54.840 0.281 0.000 0.752 62 L CB -1.471 40.456 42.059 -0.221 0.000 0.906 62 L HN -0.026 nan 8.230 nan 0.000 0.436 63 P HA -0.223 nan 4.420 nan 0.000 0.215 63 P C 1.274 178.485 177.300 -0.148 0.000 1.157 63 P CA 1.494 64.321 63.100 -0.455 0.000 0.874 63 P CB -0.177 31.067 31.700 -0.760 0.000 0.790 64 R N -1.315 119.187 120.500 0.003 0.000 2.193 64 R HA -0.073 4.267 4.340 0.001 0.000 0.229 64 R C 1.566 177.870 176.300 0.006 0.000 1.110 64 R CA 1.426 57.569 56.100 0.072 0.000 0.988 64 R CB -1.433 28.878 30.300 0.019 0.000 0.871 64 R HN 0.155 nan 8.270 nan 0.000 0.458 65 F N 0.162 120.299 119.950 0.311 0.000 2.558 65 F HA 0.235 4.762 4.527 0.001 0.000 0.298 65 F C 0.531 176.376 175.800 0.076 0.000 1.119 65 F CA 0.193 58.307 58.000 0.190 0.000 1.451 65 F CB 0.030 39.110 39.000 0.134 0.000 1.091 65 F HN -0.159 nan 8.300 nan 0.000 0.563 66 F N 0.113 120.333 119.950 0.449 0.000 2.470 66 F HA 0.441 4.968 4.527 0.001 0.000 0.329 66 F C -2.076 173.985 175.800 0.435 0.000 1.072 66 F CA -3.019 55.239 58.000 0.429 0.000 0.989 66 F CB 0.590 39.864 39.000 0.457 0.000 1.193 66 F HN -0.388 nan 8.300 nan 0.000 0.481 67 P HA 0.029 nan 4.420 nan 0.000 0.268 67 P C -0.991 176.438 177.300 0.215 0.000 1.205 67 P CA -0.130 63.120 63.100 0.250 0.000 0.771 67 P CB 0.342 32.121 31.700 0.133 0.000 0.858 68 E N 1.399 121.607 120.200 0.014 0.000 2.452 68 E HA 0.221 4.571 4.350 0.001 0.000 0.261 68 E C 1.215 177.654 176.600 -0.268 0.000 0.987 68 E CA 0.827 57.020 56.400 -0.344 0.000 0.926 68 E CB -0.276 29.275 29.700 -0.248 0.000 0.934 68 E HN 0.789 nan 8.360 nan 0.000 0.452 69 G N 2.753 111.314 108.800 -0.397 0.000 2.194 69 G HA2 -0.264 3.697 3.960 0.001 0.000 0.236 69 G HA3 -0.264 3.697 3.960 0.001 0.000 0.236 69 G C 0.452 175.250 174.900 -0.170 0.000 0.987 69 G CA 0.076 45.049 45.100 -0.212 0.000 0.635 69 G HN 0.530 nan 8.290 nan 0.000 0.520 70 T N 1.133 115.593 114.554 -0.157 0.000 2.928 70 T HA 0.427 4.777 4.350 0.001 0.000 0.305 70 T C 0.522 174.970 174.700 -0.419 0.000 1.035 70 T CA 0.377 62.332 62.100 -0.242 0.000 1.145 70 T CB 1.977 70.733 68.868 -0.188 0.000 0.963 70 T HN 0.496 nan 8.240 nan 0.000 0.545 71 V N 4.456 124.077 119.914 -0.489 0.000 2.435 71 V HA 0.418 4.539 4.120 0.001 0.000 0.290 71 V C -0.530 175.166 176.094 -0.663 0.000 1.030 71 V CA -0.752 61.298 62.300 -0.416 0.000 0.881 71 V CB 0.917 32.615 31.823 -0.208 0.000 0.983 71 V HN 0.717 nan 8.190 nan 0.000 0.445 72 F N 3.274 123.035 119.950 -0.315 0.000 2.334 72 F HA 0.637 5.164 4.527 0.001 0.000 0.367 72 F C 0.679 176.405 175.800 -0.123 0.000 1.115 72 F CA -0.560 57.217 58.000 -0.372 0.000 1.116 72 F CB 1.259 39.709 39.000 -0.917 0.000 1.230 72 F HN 0.519 nan 8.300 nan 0.000 0.484 73 A N 2.845 125.740 122.820 0.125 0.000 2.316 73 A HA 0.591 4.911 4.320 0.001 0.000 0.311 73 A C 0.041 177.863 177.584 0.396 0.000 1.339 73 A CA -0.383 51.775 52.037 0.202 0.000 0.960 73 A CB -0.355 18.665 19.000 0.033 0.000 1.152 73 A HN 0.687 nan 8.150 nan 0.000 0.547 74 T N -0.465 114.300 114.554 0.351 0.000 2.840 74 T HA 0.693 5.043 4.350 0.001 0.000 0.287 74 T C -0.570 174.306 174.700 0.293 0.000 0.991 74 T CA -0.516 61.784 62.100 0.332 0.000 0.964 74 T CB 1.557 70.627 68.868 0.336 0.000 0.954 74 T HN 0.757 nan 8.240 nan 0.000 0.438 75 T N 1.742 116.466 114.554 0.283 0.000 3.237 75 T HA 0.552 4.903 4.350 0.001 0.000 0.319 75 T C -1.313 173.530 174.700 0.239 0.000 1.037 75 T CA -0.348 61.923 62.100 0.285 0.000 1.048 75 T CB 1.733 70.870 68.868 0.448 0.000 1.081 75 T HN 0.930 nan 8.240 nan 0.000 0.455 76 T N 4.356 119.025 114.554 0.192 0.000 2.841 76 T HA 0.605 4.956 4.350 0.001 0.000 0.285 76 T C -1.534 173.323 174.700 0.262 0.000 0.991 76 T CA -0.367 61.861 62.100 0.212 0.000 0.966 76 T CB 0.912 69.864 68.868 0.139 0.000 0.962 76 T HN 0.664 nan 8.240 nan 0.000 0.438 77 Y N 6.796 127.264 120.300 0.281 0.000 2.511 77 Y HA 0.304 4.855 4.550 0.001 0.000 0.356 77 Y C -1.638 174.410 175.900 0.246 0.000 1.002 77 Y CA -2.143 56.114 58.100 0.262 0.000 1.127 77 Y CB 1.566 40.198 38.460 0.285 0.000 1.137 77 Y HN 0.575 nan 8.280 nan 0.000 0.652 78 P HA -0.169 nan 4.420 nan 0.000 0.219 78 P C 0.994 178.349 177.300 0.092 0.000 1.146 78 P CA 1.268 64.470 63.100 0.170 0.000 0.808 78 P CB 0.307 32.018 31.700 0.018 0.000 0.779 79 A N -0.440 122.499 122.820 0.199 0.000 2.327 79 A HA 0.104 4.424 4.320 0.001 0.000 0.228 79 A C 1.054 178.681 177.584 0.071 0.000 1.275 79 A CA 0.050 52.168 52.037 0.136 0.000 0.875 79 A CB -1.383 17.716 19.000 0.165 0.000 0.925 79 A HN 0.176 nan 8.150 nan 0.000 0.493 80 T N -0.546 114.023 114.554 0.024 0.000 2.946 80 T HA 0.332 4.682 4.350 0.001 0.000 0.312 80 T C 1.499 175.719 174.700 -0.801 0.000 1.066 80 T CA 1.633 63.405 62.100 -0.546 0.000 1.138 80 T CB 0.046 68.756 68.868 -0.263 0.000 1.014 80 T HN 1.706 nan 8.240 nan 0.000 0.544 81 G N 3.058 110.800 108.800 -1.764 0.000 2.184 81 G HA2 -0.272 3.688 3.960 0.001 0.000 0.264 81 G HA3 -0.272 3.688 3.960 0.001 0.000 0.264 81 G C 0.396 175.093 174.900 -0.338 0.000 0.975 81 G CA 1.014 45.627 45.100 -0.810 0.000 0.642 81 G HN 1.370 nan 8.290 nan 0.000 0.536 82 T N -3.046 111.339 114.554 -0.282 0.000 2.880 82 T HA 0.582 4.933 4.350 0.001 0.000 0.279 82 T C 1.807 176.592 174.700 0.141 0.000 0.990 82 T CA 1.041 63.130 62.100 -0.018 0.000 0.938 82 T CB 1.041 69.914 68.868 0.008 0.000 1.206 82 T HN 0.875 nan 8.240 nan 0.000 0.573 83 T N -2.308 112.319 114.554 0.122 0.000 3.113 83 T HA 0.072 4.422 4.350 0.001 0.000 0.263 83 T C 1.115 175.918 174.700 0.172 0.000 1.143 83 T CA 0.619 62.802 62.100 0.138 0.000 1.090 83 T CB -0.832 68.088 68.868 0.087 0.000 0.922 83 T HN 0.763 nan 8.240 nan 0.000 0.521 84 T N 2.439 117.118 114.554 0.208 0.000 2.939 84 T HA 0.220 4.570 4.350 0.001 0.000 0.319 84 T C -0.155 174.728 174.700 0.304 0.000 1.082 84 T CA -0.169 62.075 62.100 0.241 0.000 1.133 84 T CB 0.087 69.122 68.868 0.278 0.000 1.019 84 T HN 0.224 nan 8.240 nan 0.000 0.548 85 R N 2.971 123.604 120.500 0.222 0.000 2.744 85 R HA 0.446 4.786 4.340 0.001 0.000 0.279 85 R C -0.049 176.368 176.300 0.195 0.000 0.977 85 R CA -0.710 55.503 56.100 0.189 0.000 0.906 85 R CB 1.839 32.199 30.300 0.099 0.000 1.197 85 R HN 0.685 nan 8.270 nan 0.000 0.463 86 S N 0.198 116.031 115.700 0.221 0.000 2.580 86 S HA 0.147 4.618 4.470 0.001 0.000 0.266 86 S C -0.079 174.583 174.600 0.103 0.000 1.354 86 S CA -0.478 57.830 58.200 0.180 0.000 1.008 86 S CB 0.916 64.246 63.200 0.217 0.000 0.898 86 S HN 0.363 nan 8.310 nan 0.000 0.555 87 V N 0.969 120.927 119.914 0.074 0.000 2.513 87 V HA 0.786 4.907 4.120 0.001 0.000 0.299 87 V C -0.486 175.662 176.094 0.090 0.000 1.035 87 V CA -0.639 61.693 62.300 0.052 0.000 0.889 87 V CB 1.229 33.039 31.823 -0.022 0.000 0.988 87 V HN 0.963 nan 8.190 nan 0.000 0.440 88 A N 6.426 129.322 122.820 0.128 0.000 2.304 88 A HA 0.823 5.144 4.320 0.001 0.000 0.314 88 A C -0.713 176.985 177.584 0.191 0.000 1.187 88 A CA -0.284 51.858 52.037 0.175 0.000 0.810 88 A CB 1.424 20.541 19.000 0.195 0.000 1.183 88 A HN 1.782 nan 8.150 nan 0.000 0.487 89 V N 0.386 120.409 119.914 0.183 0.000 2.656 89 V HA 0.737 4.857 4.120 0.001 0.000 0.307 89 V C -0.204 176.051 176.094 0.268 0.000 1.051 89 V CA -1.024 61.374 62.300 0.163 0.000 0.893 89 V CB 1.586 33.405 31.823 -0.007 0.000 0.999 89 V HN 0.956 nan 8.190 nan 0.000 0.426 90 R N 4.621 125.292 120.500 0.286 0.000 2.207 90 R HA 0.632 4.973 4.340 0.001 0.000 0.334 90 R C 0.047 176.537 176.300 0.317 0.000 1.013 90 R CA -0.627 55.647 56.100 0.290 0.000 0.858 90 R CB 0.982 31.428 30.300 0.244 0.000 1.094 90 R HN 0.982 nan 8.270 nan 0.000 0.457 91 I N 1.017 121.800 120.570 0.354 0.000 2.945 91 I HA 0.194 4.364 4.170 0.001 0.000 0.292 91 I C 0.753 177.048 176.117 0.297 0.000 1.093 91 I CA -0.576 60.927 61.300 0.338 0.000 1.336 91 I CB 1.122 39.316 38.000 0.324 0.000 1.435 91 I HN 0.671 nan 8.210 nan 0.000 0.593 92 K N 1.455 122.014 120.400 0.266 0.000 2.118 92 K HA 0.156 4.476 4.320 0.001 0.000 0.214 92 K C 0.456 177.207 176.600 0.252 0.000 1.023 92 K CA 0.143 56.555 56.287 0.208 0.000 0.948 92 K CB 0.109 32.689 32.500 0.134 0.000 0.851 92 K HN 0.704 nan 8.250 nan 0.000 0.455 93 Q N 0.440 120.398 119.800 0.263 0.000 2.279 93 Q HA 0.194 4.535 4.340 0.001 0.000 0.256 93 Q C 0.394 176.656 176.000 0.436 0.000 0.937 93 Q CA -0.124 55.860 55.803 0.302 0.000 0.933 93 Q CB 1.787 30.648 28.738 0.204 0.000 1.189 93 Q HN 0.469 nan 8.270 nan 0.000 0.417 94 A N 3.343 126.458 122.820 0.491 0.000 1.969 94 A HA 0.172 4.492 4.320 0.001 0.000 0.218 94 A C 0.737 178.615 177.584 0.490 0.000 1.169 94 A CA 1.050 53.379 52.037 0.486 0.000 0.635 94 A CB -0.322 19.027 19.000 0.583 0.000 0.810 94 A HN 1.082 nan 8.150 nan 0.000 0.445 95 A N -1.318 121.724 122.820 0.370 0.000 2.434 95 A HA -0.069 4.251 4.320 0.001 0.000 0.686 95 A C -0.016 177.382 177.584 -0.310 0.000 0.139 95 A CA 0.577 52.611 52.037 -0.005 0.000 0.029 95 A CB -1.478 17.481 19.000 -0.068 0.000 3.971 95 A HN 0.568 nan 8.150 nan 0.000 0.548 96 K N 0.669 120.652 120.400 -0.694 0.000 2.234 96 K HA 0.490 4.811 4.320 0.001 0.000 0.251 96 K C 0.998 177.386 176.600 -0.354 0.000 1.011 96 K CA 0.691 56.527 56.287 -0.751 0.000 0.889 96 K CB 0.569 32.593 32.500 -0.794 0.000 1.011 96 K HN 1.466 nan 8.250 nan 0.000 0.505 97 G N -1.338 107.298 108.800 -0.273 0.000 2.706 97 G HA2 0.599 4.559 3.960 0.001 0.000 0.307 97 G HA3 0.599 4.559 3.960 0.001 0.000 0.307 97 G C -0.585 174.259 174.900 -0.093 0.000 1.307 97 G CA -0.228 44.796 45.100 -0.128 0.000 0.790 97 G HN 0.842 nan 8.290 nan 0.000 0.503 98 G N -1.966 106.815 108.800 -0.030 0.000 2.757 98 G HA2 0.351 4.312 3.960 0.001 0.000 0.638 98 G HA3 0.351 4.312 3.960 0.001 0.000 0.638 98 G C 1.175 176.009 174.900 -0.110 0.000 1.344 98 G CA 0.771 45.853 45.100 -0.030 0.000 0.855 98 G HN 2.065 nan 8.290 nan 0.000 0.537 99 A N -0.329 122.437 122.820 -0.091 0.000 1.986 99 A HA -0.062 4.258 4.320 0.001 0.000 0.220 99 A C 2.362 179.864 177.584 -0.137 0.000 1.171 99 A CA 2.689 54.653 52.037 -0.122 0.000 0.640 99 A CB -0.264 18.739 19.000 0.005 0.000 0.811 99 A HN 1.052 nan 8.150 nan 0.000 0.451 100 R N -1.456 118.990 120.500 -0.089 0.000 2.146 100 R HA 0.277 4.617 4.340 0.001 0.000 0.206 100 R C 0.644 176.871 176.300 -0.121 0.000 1.049 100 R CA 0.927 56.976 56.100 -0.086 0.000 1.029 100 R CB 0.132 30.405 30.300 -0.044 0.000 0.949 100 R HN 0.883 nan 8.270 nan 0.000 0.471 101 G N 2.341 111.058 108.800 -0.138 0.000 2.894 101 G HA2 -0.197 3.763 3.960 0.001 0.000 0.263 101 G HA3 -0.197 3.763 3.960 0.001 0.000 0.263 101 G C -0.915 173.845 174.900 -0.235 0.000 1.013 101 G CA 0.214 45.205 45.100 -0.183 0.000 1.226 101 G HN 0.531 nan 8.290 nan 0.000 0.563 102 Q N -0.192 119.442 119.800 -0.276 0.000 2.511 102 Q HA 0.677 5.018 4.340 0.001 0.000 0.289 102 Q C -0.364 175.404 176.000 -0.387 0.000 1.021 102 Q CA -1.534 54.087 55.803 -0.303 0.000 0.785 102 Q CB 1.487 30.145 28.738 -0.132 0.000 1.472 102 Q HN 0.404 nan 8.270 nan 0.000 0.411 103 W N 0.745 121.993 121.300 -0.088 0.000 2.158 103 W HA 0.478 5.139 4.660 0.001 0.000 0.339 103 W C 0.386 176.774 176.519 -0.217 0.000 1.294 103 W CA -0.199 57.068 57.345 -0.130 0.000 1.231 103 W CB 0.721 30.138 29.460 -0.071 0.000 1.143 103 W HN 0.715 nan 8.180 nan 0.000 0.571 104 A N 2.341 125.159 122.820 -0.003 0.000 2.293 104 A HA 0.882 5.203 4.320 0.001 0.000 0.302 104 A C 0.383 177.636 177.584 -0.552 0.000 1.119 104 A CA 0.352 52.259 52.037 -0.217 0.000 0.823 104 A CB 0.556 19.328 19.000 -0.381 0.000 1.097 104 A HN 1.300 nan 8.150 nan 0.000 0.491 105 G N -0.340 108.108 108.800 -0.587 0.000 2.371 105 G HA2 0.433 4.394 3.960 0.001 0.000 0.663 105 G HA3 0.433 4.394 3.960 0.001 0.000 0.663 105 G C -0.132 174.454 174.900 -0.523 0.000 1.311 105 G CA -0.192 44.194 45.100 -1.190 0.000 0.985 105 G HN 1.931 nan 8.290 nan 0.000 0.566 106 S N -0.147 115.422 115.700 -0.218 0.000 2.608 106 S HA 0.720 5.190 4.470 0.001 0.000 0.261 106 S C 1.745 176.379 174.600 0.058 0.000 1.314 106 S CA 0.949 59.167 58.200 0.031 0.000 0.992 106 S CB 0.946 64.245 63.200 0.166 0.000 0.935 106 S HN 2.863 nan 8.310 nan 0.000 0.564 107 G N 1.191 110.033 108.800 0.070 0.000 2.611 107 G HA2 -0.153 3.808 3.960 0.001 0.000 0.301 107 G HA3 -0.153 3.808 3.960 0.001 0.000 0.301 107 G C 0.858 175.788 174.900 0.050 0.000 1.233 107 G CA 0.704 45.848 45.100 0.073 0.000 0.993 107 G HN 1.900 nan 8.290 nan 0.000 0.553 108 A N 0.631 123.496 122.820 0.074 0.000 2.251 108 A HA 0.629 4.949 4.320 0.001 0.000 0.209 108 A C 1.959 179.602 177.584 0.098 0.000 1.187 108 A CA 1.710 53.796 52.037 0.082 0.000 0.823 108 A CB -0.874 18.186 19.000 0.100 0.000 0.846 108 A HN 2.898 nan 8.150 nan 0.000 0.486 109 G N -1.357 107.456 108.800 0.021 0.000 2.661 109 G HA2 0.035 3.996 3.960 0.001 0.000 0.685 109 G HA3 0.035 3.996 3.960 0.001 0.000 0.685 109 G C -0.693 174.245 174.900 0.063 0.000 1.298 109 G CA -0.618 44.410 45.100 -0.119 0.000 0.855 109 G HN 0.449 nan 8.290 nan 0.000 0.560 110 F N 1.067 121.042 119.950 0.041 0.000 2.334 110 F HA 0.531 5.058 4.527 0.001 0.000 0.367 110 F C 0.838 176.391 175.800 -0.413 0.000 1.115 110 F CA -1.424 56.511 58.000 -0.109 0.000 1.116 110 F CB 1.384 40.361 39.000 -0.038 0.000 1.230 110 F HN 0.658 nan 8.300 nan 0.000 0.484 111 E N 3.801 123.692 120.200 -0.515 0.000 2.376 111 E HA 0.178 4.528 4.350 0.001 0.000 0.266 111 E C -0.309 175.821 176.600 -0.783 0.000 1.009 111 E CA -0.525 55.101 56.400 -1.291 0.000 0.902 111 E CB 0.584 29.830 29.700 -0.756 0.000 0.972 111 E HN 0.352 nan 8.360 nan 0.000 0.439 112 R N 2.340 122.245 120.500 -0.992 0.000 2.393 112 R HA 0.411 4.752 4.340 0.001 0.000 0.310 112 R C -0.398 175.836 176.300 -0.109 0.000 0.968 112 R CA -0.705 55.235 56.100 -0.267 0.000 0.867 112 R CB 1.441 31.797 30.300 0.093 0.000 1.124 112 R HN 0.568 nan 8.270 nan 0.000 0.450 113 A N 2.564 125.364 122.820 -0.032 0.000 2.448 113 A HA 0.083 4.403 4.320 0.001 0.000 0.239 113 A C 0.199 177.846 177.584 0.106 0.000 1.080 113 A CA -0.085 51.959 52.037 0.013 0.000 0.779 113 A CB 0.169 19.160 19.000 -0.016 0.000 1.026 113 A HN 0.684 nan 8.150 nan 0.000 0.499 114 E N -0.415 119.854 120.200 0.115 0.000 2.392 114 E HA 0.387 4.737 4.350 0.001 0.000 0.259 114 E C 1.030 177.704 176.600 0.123 0.000 1.108 114 E CA 0.761 57.256 56.400 0.157 0.000 0.916 114 E CB 0.400 30.182 29.700 0.137 0.000 0.989 114 E HN 1.318 nan 8.360 nan 0.000 0.432 115 G N 1.552 110.451 108.800 0.165 0.000 2.198 115 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 115 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 115 G C 0.535 175.480 174.900 0.074 0.000 1.025 115 G CA 0.574 45.756 45.100 0.136 0.000 0.769 115 G HN 0.395 nan 8.290 nan 0.000 0.507 116 S N -1.108 114.612 115.700 0.034 0.000 2.554 116 S HA 0.461 4.932 4.470 0.001 0.000 0.226 116 S C -0.125 174.065 174.600 -0.684 0.000 0.980 116 S CA 0.011 58.032 58.200 -0.299 0.000 0.939 116 S CB 0.300 63.282 63.200 -0.364 0.000 0.832 116 S HN 0.532 nan 8.310 nan 0.000 0.486 117 Y N 0.048 120.445 120.300 0.162 0.000 2.504 117 Y HA 0.582 5.133 4.550 0.001 0.000 0.344 117 Y C -0.429 175.591 175.900 0.201 0.000 1.023 117 Y CA -1.098 57.109 58.100 0.179 0.000 1.020 117 Y CB 1.136 39.801 38.460 0.343 0.000 1.282 117 Y HN -0.071 nan 8.280 nan 0.000 0.454 118 I N 2.737 123.466 120.570 0.265 0.000 2.474 118 I HA 0.369 4.540 4.170 0.001 0.000 0.294 118 I C -1.263 174.997 176.117 0.238 0.000 1.005 118 I CA -0.880 60.570 61.300 0.249 0.000 1.113 118 I CB 1.557 39.640 38.000 0.138 0.000 1.289 118 I HN 0.543 nan 8.210 nan 0.000 0.436 119 Y N 5.987 126.428 120.300 0.236 0.000 2.377 119 Y HA 0.592 5.142 4.550 0.000 0.000 0.339 119 Y C -0.191 175.796 175.900 0.145 0.000 1.011 119 Y CA -0.625 57.605 58.100 0.216 0.000 1.093 119 Y CB 2.119 40.667 38.460 0.148 0.000 1.201 119 Y HN 0.391 nan 8.280 nan 0.000 0.455 120 I N 3.011 123.742 120.570 0.269 0.000 2.465 120 I HA 0.872 5.043 4.170 0.001 0.000 0.291 120 I C -1.253 174.991 176.117 0.213 0.000 1.014 120 I CA -0.331 61.088 61.300 0.198 0.000 1.093 120 I CB 0.883 38.962 38.000 0.133 0.000 1.267 120 I HN 0.714 nan 8.210 nan 0.000 0.431 121 A N 7.902 130.825 122.820 0.171 0.000 2.610 121 A HA 0.800 5.120 4.320 0.001 0.000 0.291 121 A C -2.982 174.628 177.584 0.043 0.000 1.086 121 A CA -1.300 50.820 52.037 0.139 0.000 0.677 121 A CB 1.556 20.630 19.000 0.124 0.000 1.278 121 A HN 0.434 nan 8.150 nan 0.000 0.414 122 P HA -0.002 nan 4.420 nan 0.000 0.267 122 P C -0.558 176.635 177.300 -0.178 0.000 1.200 122 P CA 0.079 62.902 63.100 -0.462 0.000 0.772 122 P CB 0.384 31.414 31.700 -1.117 0.000 0.855 123 N N 2.866 121.507 118.700 -0.098 0.000 3.178 123 N HA -0.027 4.714 4.740 0.001 0.000 0.300 123 N C 0.257 175.737 175.510 -0.051 0.000 1.242 123 N CA -0.114 52.905 53.050 -0.052 0.000 1.192 123 N CB -1.200 37.279 38.487 -0.014 0.000 1.463 123 N HN 0.302 nan 8.380 nan 0.000 0.539 124 N N 0.235 118.897 118.700 -0.062 0.000 2.194 124 N HA 0.182 4.922 4.740 0.001 0.000 0.231 124 N C 0.914 176.452 175.510 0.047 0.000 1.247 124 N CA 0.202 53.243 53.050 -0.015 0.000 0.884 124 N CB 0.166 38.628 38.487 -0.042 0.000 1.146 124 N HN 0.220 nan 8.380 nan 0.000 0.516 125 G N 0.526 109.337 108.800 0.019 0.000 2.194 125 G HA2 -0.304 3.656 3.960 0.001 0.000 0.236 125 G HA3 -0.304 3.656 3.960 0.001 0.000 0.236 125 G C 0.673 175.635 174.900 0.103 0.000 0.987 125 G CA 0.298 45.423 45.100 0.042 0.000 0.635 125 G HN 0.318 nan 8.290 nan 0.000 0.520 126 L N 0.723 122.012 121.223 0.110 0.000 2.129 126 L HA 0.159 4.499 4.340 0.001 0.000 0.212 126 L C 2.314 179.221 176.870 0.062 0.000 1.087 126 L CA 2.359 57.287 54.840 0.147 0.000 0.757 126 L CB -0.270 41.847 42.059 0.097 0.000 0.896 126 L HN 0.456 nan 8.230 nan 0.000 0.434 127 L N -1.659 119.527 121.223 -0.062 0.000 2.611 127 L HA 0.018 4.358 4.340 0.001 0.000 0.229 127 L C 1.914 178.635 176.870 -0.247 0.000 1.137 127 L CA 0.118 54.856 54.840 -0.171 0.000 0.901 127 L CB -0.805 41.135 42.059 -0.198 0.000 1.098 127 L HN 0.171 nan 8.230 nan 0.000 0.456 128 T N 0.019 114.362 114.554 -0.350 0.000 2.592 128 T HA -0.266 4.085 4.350 0.001 0.000 0.267 128 T C 2.012 176.493 174.700 -0.365 0.000 1.060 128 T CA 2.540 64.314 62.100 -0.542 0.000 1.167 128 T CB -0.330 67.733 68.868 -1.341 0.000 0.863 128 T HN 0.575 nan 8.240 nan 0.000 0.431 129 T N 0.223 114.611 114.554 -0.275 0.000 2.942 129 T HA 0.033 4.384 4.350 0.001 0.000 0.265 129 T C 2.047 176.689 174.700 -0.097 0.000 1.062 129 T CA 0.665 62.687 62.100 -0.130 0.000 1.139 129 T CB -0.772 68.094 68.868 -0.005 0.000 0.883 129 T HN 0.185 nan 8.240 nan 0.000 0.468 130 V N 2.025 121.866 119.914 -0.122 0.000 2.255 130 V HA -0.134 3.986 4.120 0.001 0.000 0.247 130 V C 2.753 178.837 176.094 -0.017 0.000 1.051 130 V CA 1.834 64.076 62.300 -0.095 0.000 1.018 130 V CB -0.727 30.749 31.823 -0.578 0.000 0.641 130 V HN 0.488 nan 8.190 nan 0.000 0.445 131 L N -0.767 120.392 121.223 -0.107 0.000 2.093 131 L HA -0.154 4.186 4.340 0.001 0.000 0.208 131 L C 2.525 179.402 176.870 0.012 0.000 1.085 131 L CA 1.489 56.324 54.840 -0.008 0.000 0.755 131 L CB -0.713 41.308 42.059 -0.063 0.000 0.904 131 L HN 0.373 nan 8.230 nan 0.000 0.435 132 E N 0.438 120.598 120.200 -0.067 0.000 2.038 132 E HA -0.242 4.108 4.350 0.001 0.000 0.195 132 E C 2.015 178.549 176.600 -0.110 0.000 1.000 132 E CA 1.641 57.991 56.400 -0.083 0.000 0.803 132 E CB 0.017 29.648 29.700 -0.114 0.000 0.750 132 E HN 0.563 nan 8.360 nan 0.000 0.448 133 E N -0.912 119.180 120.200 -0.179 0.000 2.318 133 E HA -0.047 4.303 4.350 0.001 0.000 0.193 133 E C 1.635 177.970 176.600 -0.440 0.000 0.998 133 E CA 0.469 56.662 56.400 -0.344 0.000 0.859 133 E CB 0.236 29.667 29.700 -0.448 0.000 0.812 133 E HN 0.390 nan 8.360 nan 0.000 0.492 134 H N -0.550 118.511 119.070 -0.014 0.000 2.855 134 H HA 0.218 4.774 4.556 0.001 0.000 0.259 134 H C 1.145 176.515 175.328 0.070 0.000 0.972 134 H CA 0.701 56.772 56.048 0.039 0.000 1.213 134 H CB 1.065 30.862 29.762 0.058 0.000 1.451 134 H HN 0.153 nan 8.280 nan 0.000 0.484 135 G N 1.359 110.254 108.800 0.159 0.000 2.877 135 G HA2 -0.235 3.726 3.960 0.001 0.000 0.279 135 G HA3 -0.235 3.726 3.960 0.001 0.000 0.279 135 G C -0.738 174.326 174.900 0.273 0.000 1.431 135 G CA -0.002 45.191 45.100 0.154 0.000 0.883 135 G HN 0.567 nan 8.290 nan 0.000 0.547 136 Y N -2.865 117.467 120.300 0.053 0.000 2.597 136 Y HA 0.766 5.317 4.550 0.001 0.000 0.340 136 Y C 0.570 176.501 175.900 0.052 0.000 1.097 136 Y CA -1.274 56.865 58.100 0.065 0.000 1.037 136 Y CB 0.986 39.469 38.460 0.040 0.000 1.305 136 Y HN 0.456 nan 8.280 nan 0.000 0.463 137 L N 0.781 122.076 121.223 0.120 0.000 2.425 137 L HA 0.313 4.653 4.340 0.001 0.000 0.215 137 L C -0.175 176.730 176.870 0.058 0.000 1.065 137 L CA 0.440 55.296 54.840 0.027 0.000 0.842 137 L CB 0.356 42.470 42.059 0.091 0.000 1.033 137 L HN 0.852 nan 8.230 nan 0.000 0.474 138 E N -0.418 119.914 120.200 0.220 0.000 2.390 138 E HA 0.708 5.058 4.350 0.001 0.000 0.280 138 E C -1.460 175.210 176.600 0.118 0.000 0.992 138 E CA -0.971 55.503 56.400 0.124 0.000 0.790 138 E CB 2.354 32.148 29.700 0.157 0.000 1.248 138 E HN -0.082 nan 8.360 nan 0.000 0.447 139 A N 1.736 124.403 122.820 -0.254 0.000 2.455 139 A HA 0.706 5.027 4.320 0.001 0.000 0.300 139 A C -1.996 175.203 177.584 -0.642 0.000 1.040 139 A CA -0.636 51.232 52.037 -0.281 0.000 0.697 139 A CB 0.991 19.829 19.000 -0.269 0.000 1.265 139 A HN 0.532 nan 8.150 nan 0.000 0.407 140 Y N 0.083 120.413 120.300 0.049 0.000 2.524 140 Y HA 0.496 5.046 4.550 0.001 0.000 0.347 140 Y C 0.279 176.197 175.900 0.031 0.000 1.005 140 Y CA -0.643 57.486 58.100 0.047 0.000 1.025 140 Y CB 1.840 40.340 38.460 0.066 0.000 1.275 140 Y HN 0.792 nan 8.280 nan 0.000 0.460 141 E N 1.327 121.630 120.200 0.171 0.000 2.360 141 E HA 0.337 4.687 4.350 0.001 0.000 0.269 141 E C -1.191 175.481 176.600 0.119 0.000 1.022 141 E CA -0.311 56.156 56.400 0.111 0.000 0.887 141 E CB 0.871 30.619 29.700 0.080 0.000 0.990 141 E HN 0.452 nan 8.360 nan 0.000 0.426 142 V N 5.178 125.143 119.914 0.085 0.000 2.304 142 V HA 0.103 4.223 4.120 0.001 0.000 0.262 142 V C 0.945 177.042 176.094 0.005 0.000 1.061 142 V CA 0.279 62.606 62.300 0.045 0.000 0.872 142 V CB 0.498 32.346 31.823 0.040 0.000 1.077 142 V HN 0.922 nan 8.190 nan 0.000 0.480 143 T N -0.716 113.835 114.554 -0.005 0.000 2.993 143 T HA 0.117 4.467 4.350 0.001 0.000 0.260 143 T C 0.925 175.596 174.700 -0.049 0.000 0.939 143 T CA 0.346 62.434 62.100 -0.019 0.000 0.886 143 T CB 0.400 69.276 68.868 0.013 0.000 1.209 143 T HN 0.461 nan 8.240 nan 0.000 0.518 144 S N 3.901 119.562 115.700 -0.064 0.000 2.516 144 S HA 0.244 4.715 4.470 0.001 0.000 0.282 144 S C -1.248 173.262 174.600 -0.151 0.000 1.286 144 S CA -1.234 56.915 58.200 -0.085 0.000 1.066 144 S CB 0.970 64.131 63.200 -0.064 0.000 0.884 144 S HN 0.187 nan 8.310 nan 0.000 0.491 145 P HA -0.034 nan 4.420 nan 0.000 0.234 145 P C 0.471 177.658 177.300 -0.188 0.000 1.167 145 P CA 0.741 63.764 63.100 -0.129 0.000 0.763 145 P CB 0.084 31.738 31.700 -0.077 0.000 0.835 146 K N 0.060 120.318 120.400 -0.238 0.000 2.288 146 K HA -0.016 4.305 4.320 0.001 0.000 0.201 146 K C 1.757 177.869 176.600 -0.814 0.000 1.048 146 K CA 1.417 57.479 56.287 -0.375 0.000 0.956 146 K CB -0.066 32.305 32.500 -0.215 0.000 0.746 146 K HN 0.190 nan 8.250 nan 0.000 0.461 147 V N -2.018 117.459 119.914 -0.729 0.000 3.485 147 V HA 0.289 4.409 4.120 0.001 0.000 0.280 147 V C 0.381 176.283 176.094 -0.321 0.000 1.495 147 V CA -0.547 61.274 62.300 -0.799 0.000 1.018 147 V CB -0.249 31.080 31.823 -0.824 0.000 0.818 147 V HN 0.145 nan 8.190 nan 0.000 0.436 148 I N -2.608 117.809 120.570 -0.256 0.000 2.892 148 I HA 0.803 4.973 4.170 0.001 0.000 0.306 148 I C -3.006 173.019 176.117 -0.152 0.000 1.078 148 I CA -2.833 58.359 61.300 -0.181 0.000 1.032 148 I CB 1.839 39.726 38.000 -0.189 0.000 1.229 148 I HN -0.188 nan 8.210 nan 0.000 0.435 149 P HA 0.145 nan 4.420 nan 0.000 0.268 149 P C -0.160 177.085 177.300 -0.092 0.000 1.205 149 P CA 0.042 63.081 63.100 -0.101 0.000 0.771 149 P CB 0.639 32.282 31.700 -0.095 0.000 0.858 150 E N 0.923 121.084 120.200 -0.065 0.000 2.150 150 E HA -0.166 4.184 4.350 0.001 0.000 0.193 150 E C 0.258 176.839 176.600 -0.031 0.000 0.985 150 E CA 1.085 57.457 56.400 -0.047 0.000 0.814 150 E CB 0.047 29.727 29.700 -0.033 0.000 0.752 150 E HN 0.551 nan 8.360 nan 0.000 0.466 151 Q N 0.971 120.756 119.800 -0.025 0.000 2.788 151 Q HA 0.240 4.580 4.340 0.001 0.000 0.261 151 Q C -2.489 173.512 176.000 0.001 0.000 1.029 151 Q CA -1.805 53.996 55.803 -0.002 0.000 0.848 151 Q CB 1.371 30.113 28.738 0.005 0.000 1.185 151 Q HN 0.026 nan 8.270 nan 0.000 0.482 152 P HA -0.035 nan 4.420 nan 0.000 0.271 152 P C -0.300 177.071 177.300 0.118 0.000 1.216 152 P CA -0.236 62.862 63.100 -0.004 0.000 0.771 152 P CB 0.634 32.265 31.700 -0.116 0.000 0.864 153 E N 5.554 125.825 120.200 0.119 0.000 2.498 153 E HA -0.026 4.324 4.350 0.001 0.000 0.252 153 E C -1.575 175.170 176.600 0.243 0.000 1.025 153 E CA -1.122 55.377 56.400 0.165 0.000 0.938 153 E CB -0.087 29.725 29.700 0.186 0.000 0.947 153 E HN 0.307 nan 8.360 nan 0.000 0.478 154 P HA -0.198 nan 4.420 nan 0.000 0.216 154 P C 0.773 178.039 177.300 -0.056 0.000 1.154 154 P CA 1.987 65.115 63.100 0.047 0.000 0.865 154 P CB 0.092 31.797 31.700 0.010 0.000 0.789 155 T N -6.102 108.473 114.554 0.036 0.000 3.144 155 T HA 0.107 4.457 4.350 0.001 0.000 0.249 155 T C 0.385 175.151 174.700 0.111 0.000 1.089 155 T CA 0.018 62.125 62.100 0.011 0.000 0.989 155 T CB -0.656 68.208 68.868 -0.006 0.000 0.992 155 T HN -0.137 nan 8.240 nan 0.000 0.540 156 F N 1.492 121.480 119.950 0.064 0.000 2.688 156 F HA 0.462 4.989 4.527 0.001 0.000 0.376 156 F C -0.034 175.850 175.800 0.140 0.000 1.428 156 F CA -2.826 55.232 58.000 0.096 0.000 1.156 156 F CB -0.068 38.979 39.000 0.079 0.000 1.141 156 F HN 0.004 nan 8.300 nan 0.000 0.521 157 Y N 0.190 120.496 120.300 0.011 0.000 2.403 157 Y HA -0.077 4.473 4.550 0.001 0.000 0.291 157 Y C 2.411 178.175 175.900 -0.226 0.000 1.143 157 Y CA 0.874 58.755 58.100 -0.365 0.000 1.257 157 Y CB -0.980 36.834 38.460 -1.077 0.000 0.984 157 Y HN 0.327 nan 8.280 nan 0.000 0.550 158 A N 0.044 123.057 122.820 0.323 0.000 1.908 158 A HA -0.251 4.069 4.320 0.001 0.000 0.218 158 A C 2.478 180.189 177.584 0.212 0.000 1.181 158 A CA 2.037 54.346 52.037 0.454 0.000 0.627 158 A CB -0.578 18.798 19.000 0.626 0.000 0.818 158 A HN 0.416 nan 8.150 nan 0.000 0.445 159 R N -0.882 119.555 120.500 -0.105 0.000 2.066 159 R HA -0.067 4.273 4.340 0.001 0.000 0.224 159 R C 1.933 178.061 176.300 -0.286 0.000 1.122 159 R CA 1.214 57.043 56.100 -0.452 0.000 0.974 159 R CB -0.140 29.398 30.300 -1.270 0.000 0.871 159 R HN 0.456 nan 8.270 nan 0.000 0.435 160 E N 0.098 120.150 120.200 -0.247 0.000 2.072 160 E HA -0.113 4.238 4.350 0.001 0.000 0.190 160 E C 1.558 178.014 176.600 -0.241 0.000 0.982 160 E CA 1.025 57.280 56.400 -0.241 0.000 0.803 160 E CB 0.142 29.684 29.700 -0.263 0.000 0.755 160 E HN 0.341 nan 8.360 nan 0.000 0.453 161 M N -0.227 119.236 119.600 -0.229 0.000 2.313 161 M HA 0.151 4.631 4.480 0.001 0.000 0.273 161 M C 1.320 177.653 176.300 0.054 0.000 1.049 161 M CA 0.009 55.218 55.300 -0.152 0.000 1.004 161 M CB 0.989 33.449 32.600 -0.234 0.000 1.461 161 M HN -0.111 nan 8.290 nan 0.000 0.514 162 V N -1.196 118.752 119.914 0.057 0.000 3.629 162 V HA 0.293 4.413 4.120 0.001 0.000 0.194 162 V C 2.156 178.230 176.094 -0.035 0.000 1.343 162 V CA 0.967 63.334 62.300 0.111 0.000 1.292 162 V CB -0.615 31.379 31.823 0.285 0.000 1.287 162 V HN 0.256 nan 8.190 nan 0.000 0.554 163 A N 0.543 123.292 122.820 -0.118 0.000 1.865 163 A HA -0.167 4.154 4.320 0.001 0.000 0.217 163 A C 2.082 179.511 177.584 -0.259 0.000 1.191 163 A CA 2.299 54.140 52.037 -0.327 0.000 0.623 163 A CB -0.629 18.127 19.000 -0.407 0.000 0.826 163 A HN 0.475 nan 8.150 nan 0.000 0.444 164 I N 0.485 120.936 120.570 -0.198 0.000 2.076 164 I HA -0.190 3.980 4.170 0.001 0.000 0.237 164 I C -0.375 175.700 176.117 -0.071 0.000 1.059 164 I CA 1.953 63.162 61.300 -0.151 0.000 1.317 164 I CB -1.088 36.842 38.000 -0.116 0.000 1.037 164 I HN 0.270 nan 8.210 nan 0.000 0.398 165 P HA -0.170 nan 4.420 nan 0.000 0.218 165 P C 1.716 178.996 177.300 -0.033 0.000 1.148 165 P CA 2.070 65.153 63.100 -0.029 0.000 0.822 165 P CB -0.232 31.429 31.700 -0.064 0.000 0.784 166 S N 0.369 116.025 115.700 -0.074 0.000 2.382 166 S HA -0.122 4.349 4.470 0.001 0.000 0.228 166 S C 2.234 176.756 174.600 -0.130 0.000 1.027 166 S CA 1.296 59.441 58.200 -0.091 0.000 0.991 166 S CB -1.393 61.726 63.200 -0.135 0.000 0.823 166 S HN 0.152 nan 8.310 nan 0.000 0.469 167 A N 1.697 124.400 122.820 -0.195 0.000 1.929 167 A HA -0.051 4.269 4.320 0.001 0.000 0.216 167 A C 2.162 179.610 177.584 -0.227 0.000 1.176 167 A CA 1.253 53.140 52.037 -0.249 0.000 0.628 167 A CB -1.022 17.779 19.000 -0.332 0.000 0.816 167 A HN 0.697 nan 8.150 nan 0.000 0.444 168 H N -0.093 118.900 119.070 -0.128 0.000 2.353 168 H HA -0.049 4.508 4.556 0.001 0.000 0.300 168 H C 2.083 177.421 175.328 0.018 0.000 1.090 168 H CA 1.741 57.736 56.048 -0.089 0.000 1.327 168 H CB -0.288 29.316 29.762 -0.264 0.000 1.383 168 H HN 0.418 nan 8.280 nan 0.000 0.508 169 L N 0.166 121.456 121.223 0.112 0.000 2.046 169 L HA -0.159 4.181 4.340 0.001 0.000 0.208 169 L C 2.920 179.811 176.870 0.035 0.000 1.077 169 L CA 1.027 55.929 54.840 0.104 0.000 0.747 169 L CB -0.499 41.600 42.059 0.067 0.000 0.896 169 L HN 0.200 nan 8.230 nan 0.000 0.432 170 A N -0.060 122.741 122.820 -0.033 0.000 1.972 170 A HA -0.129 4.192 4.320 0.001 0.000 0.219 170 A C 2.360 179.921 177.584 -0.038 0.000 1.169 170 A CA 1.603 53.601 52.037 -0.065 0.000 0.635 170 A CB -0.622 18.307 19.000 -0.119 0.000 0.810 170 A HN 0.405 nan 8.150 nan 0.000 0.446 171 A N -1.915 120.892 122.820 -0.021 0.000 2.235 171 A HA 0.396 4.717 4.320 0.001 0.000 0.208 171 A C 1.746 179.355 177.584 0.042 0.000 1.172 171 A CA 1.262 53.300 52.037 0.001 0.000 0.786 171 A CB -0.883 18.112 19.000 -0.009 0.000 0.804 171 A HN 1.884 nan 8.150 nan 0.000 0.479 172 G N -1.997 106.837 108.800 0.056 0.000 2.159 172 G HA2 -0.245 3.715 3.960 0.001 0.000 0.227 172 G HA3 -0.245 3.715 3.960 0.001 0.000 0.227 172 G C 0.056 174.996 174.900 0.067 0.000 0.986 172 G CA -0.061 45.064 45.100 0.041 0.000 0.651 172 G HN 0.658 nan 8.290 nan 0.000 0.523 173 F N 2.693 122.647 119.950 0.006 0.000 2.602 173 F HA 0.464 4.991 4.527 0.001 0.000 0.385 173 F C -1.395 174.384 175.800 -0.034 0.000 1.063 173 F CA -1.306 56.693 58.000 -0.002 0.000 1.233 173 F CB 0.619 39.635 39.000 0.027 0.000 1.067 173 F HN -0.004 nan 8.300 nan 0.000 0.564 174 P HA -0.062 nan 4.420 nan 0.000 0.263 174 P C 0.527 177.749 177.300 -0.131 0.000 1.195 174 P CA -0.010 62.911 63.100 -0.298 0.000 0.762 174 P CB 0.734 32.183 31.700 -0.418 0.000 0.799 175 L N 4.627 125.815 121.223 -0.058 0.000 2.042 175 L HA -0.223 4.117 4.340 0.001 0.000 0.210 175 L C 1.958 178.597 176.870 -0.385 0.000 1.076 175 L CA 2.566 57.377 54.840 -0.049 0.000 0.749 175 L CB -1.400 40.685 42.059 0.043 0.000 0.893 175 L HN 0.395 nan 8.230 nan 0.000 0.432 176 S N -1.877 113.464 115.700 -0.598 0.000 2.547 176 S HA -0.098 4.372 4.470 0.001 0.000 0.235 176 S C 1.491 175.763 174.600 -0.547 0.000 0.980 176 S CA 0.932 58.471 58.200 -1.101 0.000 0.941 176 S CB -0.623 62.263 63.200 -0.524 0.000 0.763 176 S HN 0.691 nan 8.310 nan 0.000 0.532 177 E N 0.851 120.891 120.200 -0.266 0.000 2.474 177 E HA 0.079 4.429 4.350 0.001 0.000 0.195 177 E C 1.743 178.476 176.600 0.222 0.000 1.039 177 E CA 0.396 56.766 56.400 -0.050 0.000 0.881 177 E CB 0.454 30.017 29.700 -0.228 0.000 0.970 177 E HN 0.628 nan 8.360 nan 0.000 0.486 178 V N -2.299 117.702 119.914 0.146 0.000 2.809 178 V HA 0.214 4.334 4.120 0.001 0.000 0.256 178 V C 0.883 177.010 176.094 0.054 0.000 1.080 178 V CA 1.059 63.416 62.300 0.095 0.000 1.102 178 V CB -0.143 31.714 31.823 0.057 0.000 0.705 178 V HN 0.173 nan 8.190 nan 0.000 0.475 179 G N -0.039 108.802 108.800 0.069 0.000 2.333 179 G HA2 0.302 4.263 3.960 0.001 0.000 0.288 179 G HA3 0.302 4.263 3.960 0.001 0.000 0.288 179 G C -0.790 174.216 174.900 0.177 0.000 1.286 179 G CA -0.554 44.605 45.100 0.098 0.000 0.865 179 G HN 0.553 nan 8.290 nan 0.000 0.506 180 R N 0.610 121.207 120.500 0.163 0.000 2.640 180 R HA 0.351 4.691 4.340 0.001 0.000 0.270 180 R C -2.206 174.252 176.300 0.264 0.000 1.024 180 R CA -0.422 55.785 56.100 0.178 0.000 1.085 180 R CB 0.198 30.558 30.300 0.101 0.000 0.963 180 R HN 0.214 nan 8.270 nan 0.000 0.426 181 P HA -0.005 nan 4.420 nan 0.000 0.268 181 P C -0.888 176.385 177.300 -0.045 0.000 1.204 181 P CA 0.243 63.345 63.100 0.004 0.000 0.768 181 P CB 0.505 32.216 31.700 0.018 0.000 0.842 182 L N 3.080 124.223 121.223 -0.133 0.000 2.289 182 L HA 0.283 4.624 4.340 0.001 0.000 0.285 182 L C 1.008 177.829 176.870 -0.082 0.000 1.049 182 L CA -0.537 54.243 54.840 -0.099 0.000 0.804 182 L CB 0.722 42.714 42.059 -0.112 0.000 1.195 182 L HN 0.338 nan 8.230 nan 0.000 0.428 183 E N 1.005 121.152 120.200 -0.089 0.000 2.390 183 E HA -0.084 4.267 4.350 0.001 0.000 0.261 183 E C 0.299 176.866 176.600 -0.056 0.000 1.076 183 E CA -0.068 56.310 56.400 -0.036 0.000 0.905 183 E CB 0.945 30.655 29.700 0.016 0.000 0.984 183 E HN 0.532 nan 8.360 nan 0.000 0.427 184 D N 0.914 121.369 120.400 0.092 0.000 2.133 184 D HA -0.235 4.405 4.640 0.001 0.000 0.195 184 D C 1.625 177.955 176.300 0.051 0.000 0.997 184 D CA 1.912 55.995 54.000 0.139 0.000 0.840 184 D CB 0.046 40.954 40.800 0.180 0.000 0.947 184 D HN 0.666 nan 8.370 nan 0.000 0.452 185 H N -1.084 118.003 119.070 0.029 0.000 2.521 185 H HA 0.163 4.720 4.556 0.001 0.000 0.286 185 H C 1.412 176.741 175.328 0.003 0.000 1.034 185 H CA 1.000 57.055 56.048 0.012 0.000 1.278 185 H CB -0.250 29.519 29.762 0.011 0.000 1.386 185 H HN 0.253 nan 8.280 nan 0.000 0.567 186 E N 0.582 120.495 120.200 -0.478 0.000 2.478 186 E HA 0.127 4.477 4.350 0.001 0.000 0.194 186 E C -0.174 176.327 176.600 -0.164 0.000 1.045 186 E CA -0.098 56.101 56.400 -0.336 0.000 0.868 186 E CB 0.373 29.857 29.700 -0.360 0.000 0.885 186 E HN 0.545 nan 8.360 nan 0.000 0.505 187 I N 2.158 122.642 120.570 -0.144 0.000 2.301 187 I HA 0.035 4.206 4.170 0.001 0.000 0.292 187 I C -0.036 176.021 176.117 -0.100 0.000 1.046 187 I CA -0.526 60.692 61.300 -0.138 0.000 1.282 187 I CB 1.085 38.958 38.000 -0.212 0.000 1.409 187 I HN -0.226 nan 8.210 nan 0.000 0.484 188 V N 7.585 127.453 119.914 -0.077 0.000 2.673 188 V HA 0.107 4.227 4.120 0.001 0.000 0.303 188 V C 0.523 176.569 176.094 -0.080 0.000 1.046 188 V CA 0.203 62.474 62.300 -0.048 0.000 1.126 188 V CB 0.269 32.082 31.823 -0.017 0.000 0.934 188 V HN 0.683 nan 8.190 nan 0.000 0.487 189 R N 3.434 123.890 120.500 -0.074 0.000 2.750 189 R HA 0.609 4.949 4.340 0.001 0.000 0.281 189 R C -0.852 175.407 176.300 -0.068 0.000 0.972 189 R CA -0.616 55.386 56.100 -0.163 0.000 0.912 189 R CB 2.073 32.271 30.300 -0.170 0.000 1.187 189 R HN 0.662 nan 8.270 nan 0.000 0.464 190 F N -0.210 119.731 119.950 -0.016 0.000 2.377 190 F HA 0.485 5.012 4.527 0.001 0.000 0.328 190 F C 0.129 175.924 175.800 -0.009 0.000 1.094 190 F CA -1.493 56.501 58.000 -0.009 0.000 1.093 190 F CB 0.505 39.499 39.000 -0.009 0.000 1.214 190 F HN 0.275 nan 8.300 nan 0.000 0.518 191 N N 1.943 120.815 118.700 0.287 0.000 2.470 191 N HA 0.138 4.879 4.740 0.001 0.000 0.268 191 N C -0.883 174.796 175.510 0.281 0.000 1.136 191 N CA -0.284 52.874 53.050 0.181 0.000 0.961 191 N CB 0.509 39.062 38.487 0.109 0.000 1.067 191 N HN 0.749 nan 8.380 nan 0.000 0.468 192 R N 4.180 124.804 120.500 0.206 0.000 2.196 192 R HA 0.342 4.683 4.340 0.001 0.000 0.340 192 R C -2.119 174.244 176.300 0.105 0.000 1.043 192 R CA -1.514 54.711 56.100 0.209 0.000 0.883 192 R CB 0.339 30.734 30.300 0.159 0.000 1.078 192 R HN 0.503 nan 8.270 nan 0.000 0.462 193 P HA -0.005 nan 4.420 nan 0.000 0.264 193 P C -1.050 176.276 177.300 0.042 0.000 1.193 193 P CA 0.069 63.197 63.100 0.047 0.000 0.763 193 P CB 1.025 32.742 31.700 0.028 0.000 0.810 194 A N 3.270 126.110 122.820 0.033 0.000 2.322 194 A HA 0.312 4.633 4.320 0.001 0.000 0.269 194 A C -0.066 177.535 177.584 0.028 0.000 1.094 194 A CA -0.542 51.512 52.037 0.028 0.000 0.807 194 A CB 0.356 19.366 19.000 0.018 0.000 1.047 194 A HN 0.397 nan 8.150 nan 0.000 0.487 195 V N 3.042 122.975 119.914 0.031 0.000 2.415 195 V HA 0.113 4.233 4.120 0.001 0.000 0.267 195 V C 0.217 176.322 176.094 0.018 0.000 1.042 195 V CA 0.182 62.500 62.300 0.030 0.000 1.000 195 V CB -0.152 31.696 31.823 0.041 0.000 1.015 195 V HN 0.961 nan 8.190 nan 0.000 0.478 196 E N 3.469 123.678 120.200 0.015 0.000 2.283 196 E HA 0.415 4.765 4.350 0.001 0.000 0.267 196 E C -0.392 176.213 176.600 0.007 0.000 1.045 196 E CA -0.478 55.928 56.400 0.010 0.000 0.884 196 E CB 0.914 30.620 29.700 0.010 0.000 1.106 196 E HN 0.621 nan 8.360 nan 0.000 0.408 197 Q N 1.465 121.267 119.800 0.003 0.000 2.340 197 Q HA 0.265 4.605 4.340 0.001 0.000 0.259 197 Q C -1.082 174.919 176.000 0.002 0.000 0.964 197 Q CA -0.451 55.352 55.803 0.001 0.000 0.900 197 Q CB 1.076 29.813 28.738 -0.003 0.000 1.228 197 Q HN 0.339 nan 8.270 nan 0.000 0.449 198 D N 2.800 123.202 120.400 0.003 0.000 2.458 198 D HA 0.350 4.990 4.640 0.001 0.000 0.258 198 D C 0.714 177.015 176.300 0.002 0.000 1.134 198 D CA 0.362 54.364 54.000 0.003 0.000 0.915 198 D CB 0.975 41.779 40.800 0.005 0.000 1.028 198 D HN 0.793 nan 8.370 nan 0.000 0.508 199 G N 2.217 111.017 108.800 -0.000 0.000 2.523 199 G HA2 -0.327 3.633 3.960 0.001 0.000 0.271 199 G HA3 -0.327 3.633 3.960 0.001 0.000 0.271 199 G C 0.779 175.677 174.900 -0.003 0.000 1.146 199 G CA -0.183 44.916 45.100 -0.001 0.000 0.961 199 G HN 0.430 nan 8.290 nan 0.000 0.549 200 E N 1.291 121.489 120.200 -0.003 0.000 2.447 200 E HA 0.410 4.761 4.350 0.001 0.000 0.195 200 E C 1.447 178.044 176.600 -0.004 0.000 1.028 200 E CA 0.395 56.792 56.400 -0.005 0.000 0.876 200 E CB 0.328 30.025 29.700 -0.005 0.000 0.885 200 E HN 0.795 nan 8.360 nan 0.000 0.500 201 A N 1.430 124.250 122.820 -0.000 0.000 2.388 201 A HA 0.352 4.673 4.320 0.001 0.000 0.257 201 A C -0.103 177.483 177.584 0.003 0.000 1.095 201 A CA -0.199 51.840 52.037 0.003 0.000 0.791 201 A CB 0.220 19.224 19.000 0.007 0.000 1.029 201 A HN 0.127 nan 8.150 nan 0.000 0.489 202 L N 2.502 123.727 121.223 0.003 0.000 2.289 202 L HA 0.476 4.816 4.340 0.001 0.000 0.285 202 L C -0.706 176.172 176.870 0.013 0.000 1.049 202 L CA -0.653 54.191 54.840 0.006 0.000 0.804 202 L CB 1.520 43.579 42.059 0.001 0.000 1.195 202 L HN 0.391 nan 8.230 nan 0.000 0.428 203 V N 2.816 122.739 119.914 0.015 0.000 2.350 203 V HA 0.751 4.872 4.120 0.001 0.000 0.285 203 V C 0.430 176.537 176.094 0.023 0.000 1.014 203 V CA -0.210 62.101 62.300 0.019 0.000 0.831 203 V CB 1.062 32.895 31.823 0.016 0.000 1.000 203 V HN 0.969 nan 8.190 nan 0.000 0.433 204 G N 3.421 112.237 108.800 0.027 0.000 3.195 204 G HA2 0.848 4.808 3.960 0.001 0.000 0.217 204 G HA3 0.848 4.808 3.960 0.001 0.000 0.217 204 G C -0.747 174.168 174.900 0.025 0.000 1.166 204 G CA 0.019 45.136 45.100 0.028 0.000 0.812 204 G HN 1.055 nan 8.290 nan 0.000 0.617 205 V N -2.542 117.385 119.914 0.021 0.000 3.130 205 V HA 0.758 4.879 4.120 0.001 0.000 0.310 205 V C -0.224 175.879 176.094 0.016 0.000 1.158 205 V CA -1.112 61.198 62.300 0.017 0.000 1.029 205 V CB 1.495 33.322 31.823 0.006 0.000 1.057 205 V HN 0.629 nan 8.190 nan 0.000 0.436 206 V N 3.160 123.087 119.914 0.022 0.000 2.425 206 V HA 0.149 4.269 4.120 0.001 0.000 0.276 206 V C 1.756 177.852 176.094 0.003 0.000 1.017 206 V CA 0.987 63.301 62.300 0.023 0.000 1.062 206 V CB 0.166 32.005 31.823 0.027 0.000 0.997 206 V HN 1.229 nan 8.190 nan 0.000 0.476 207 S N 3.781 119.481 115.700 0.000 0.000 2.414 207 S HA 0.346 4.816 4.470 0.001 0.000 0.227 207 S C 0.719 175.306 174.600 -0.022 0.000 1.022 207 S CA 0.445 58.623 58.200 -0.036 0.000 0.958 207 S CB 0.204 63.344 63.200 -0.100 0.000 0.797 207 S HN 1.283 nan 8.310 nan 0.000 0.493 208 A N 0.342 123.168 122.820 0.011 0.000 2.605 208 A HA 0.619 4.939 4.320 0.001 0.000 0.294 208 A C -1.313 176.139 177.584 -0.219 0.000 1.062 208 A CA -0.842 51.138 52.037 -0.095 0.000 0.682 208 A CB 0.683 19.617 19.000 -0.110 0.000 1.278 208 A HN 0.183 nan 8.150 nan 0.000 0.410 209 I N 1.916 122.273 120.570 -0.355 0.000 2.325 209 I HA 0.215 4.385 4.170 0.001 0.000 0.291 209 I C -0.098 175.473 176.117 -0.910 0.000 1.019 209 I CA -0.184 60.789 61.300 -0.545 0.000 1.302 209 I CB 1.044 38.769 38.000 -0.457 0.000 1.401 209 I HN 0.725 nan 8.210 nan 0.000 0.485 210 D N 6.864 126.735 120.400 -0.882 0.000 2.416 210 D HA 0.050 4.690 4.640 0.001 0.000 0.240 210 D C 0.174 176.195 176.300 -0.464 0.000 1.250 210 D CA -0.007 53.442 54.000 -0.918 0.000 0.967 210 D CB 0.099 40.344 40.800 -0.926 0.000 1.059 210 D HN 0.251 nan 8.370 nan 0.000 0.512 211 H N 3.652 122.577 119.070 -0.243 0.000 2.629 211 H HA 0.194 4.750 4.556 0.000 0.000 0.357 211 H C -1.473 173.604 175.328 -0.418 0.000 1.121 211 H CA -1.603 54.334 56.048 -0.186 0.000 1.406 211 H CB 0.848 30.534 29.762 -0.128 0.000 1.456 211 H HN 0.423 nan 8.280 nan 0.000 0.579 212 P HA 0.099 nan 4.420 nan 0.000 0.259 212 P C 0.298 177.459 177.300 -0.232 0.000 1.530 212 P CA 0.138 63.056 63.100 -0.302 0.000 1.022 212 P CB -0.084 31.381 31.700 -0.392 0.000 1.514 213 F N 0.124 120.118 119.950 0.073 0.000 2.569 213 F HA 0.335 4.862 4.527 0.000 0.000 0.295 213 F C 1.955 177.576 175.800 -0.298 0.000 1.115 213 F CA 0.730 58.686 58.000 -0.073 0.000 1.450 213 F CB -1.060 37.839 39.000 -0.169 0.000 1.107 213 F HN 0.106 nan 8.300 nan 0.000 0.563 214 G N 0.855 109.372 108.800 -0.472 0.000 2.147 214 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 214 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 214 G C -0.027 174.611 174.900 -0.436 0.000 1.005 214 G CA -0.158 44.304 45.100 -1.064 0.000 0.713 214 G HN 0.293 nan 8.290 nan 0.000 0.515 215 N N -0.637 117.953 118.700 -0.183 0.000 2.467 215 N HA 0.434 5.175 4.740 0.001 0.000 0.262 215 N C 0.163 175.630 175.510 -0.072 0.000 1.234 215 N CA -0.044 53.015 53.050 0.016 0.000 0.952 215 N CB 1.606 40.292 38.487 0.332 0.000 1.158 215 N HN 0.106 nan 8.380 nan 0.000 0.463 216 V N 1.684 121.643 119.914 0.074 0.000 2.384 216 V HA 0.273 4.393 4.120 0.001 0.000 0.287 216 V C -0.710 175.533 176.094 0.248 0.000 1.020 216 V CA -0.743 61.583 62.300 0.043 0.000 0.850 216 V CB 0.655 32.470 31.823 -0.013 0.000 0.987 216 V HN 0.518 nan 8.190 nan 0.000 0.436 217 W N 3.144 124.394 121.300 -0.083 0.000 2.469 217 W HA 0.685 5.345 4.660 0.000 0.000 0.320 217 W C 0.608 177.059 176.519 -0.112 0.000 1.086 217 W CA -0.892 56.391 57.345 -0.104 0.000 1.211 217 W CB 1.758 31.161 29.460 -0.095 0.000 1.298 217 W HN 0.658 nan 8.180 nan 0.000 0.525 218 T N -0.645 113.951 114.554 0.072 0.000 2.949 218 T HA 0.267 4.617 4.350 0.001 0.000 0.287 218 T C 0.624 175.300 174.700 -0.040 0.000 1.034 218 T CA -0.782 61.330 62.100 0.021 0.000 1.018 218 T CB 1.387 70.269 68.868 0.022 0.000 1.135 218 T HN 0.379 nan 8.240 nan 0.000 0.532 219 N N 0.351 119.035 118.700 -0.025 0.000 2.314 219 N HA 0.075 4.815 4.740 0.001 0.000 0.200 219 N C -0.072 175.590 175.510 0.253 0.000 1.135 219 N CA -0.309 52.728 53.050 -0.021 0.000 0.835 219 N CB -0.544 37.923 38.487 -0.032 0.000 0.989 219 N HN 0.722 nan 8.380 nan 0.000 0.478 220 I N 1.817 122.516 120.570 0.216 0.000 2.294 220 I HA 0.039 4.209 4.170 0.001 0.000 0.295 220 I C 0.764 176.986 176.117 0.175 0.000 1.098 220 I CA -0.430 60.965 61.300 0.159 0.000 1.277 220 I CB -0.010 38.020 38.000 0.051 0.000 1.434 220 I HN 0.146 nan 8.210 nan 0.000 0.498 221 H N 6.649 125.708 119.070 -0.019 0.000 2.547 221 H HA 0.171 4.727 4.556 0.001 0.000 0.362 221 H C 1.216 176.358 175.328 -0.312 0.000 1.181 221 H CA -0.097 55.697 56.048 -0.424 0.000 1.376 221 H CB 1.259 30.682 29.762 -0.564 0.000 1.488 221 H HN 0.611 nan 8.280 nan 0.000 0.583 222 R N 1.034 121.032 120.500 -0.836 0.000 2.134 222 R HA -0.203 4.138 4.340 0.001 0.000 0.248 222 R C 1.894 178.076 176.300 -0.196 0.000 1.143 222 R CA 2.698 58.496 56.100 -0.503 0.000 0.957 222 R CB -0.653 29.286 30.300 -0.602 0.000 0.867 222 R HN 0.821 nan 8.270 nan 0.000 0.441 223 T N -1.156 113.448 114.554 0.084 0.000 2.759 223 T HA -0.147 4.203 4.350 0.001 0.000 0.269 223 T C 1.454 176.143 174.700 -0.017 0.000 1.042 223 T CA 1.583 63.710 62.100 0.045 0.000 1.140 223 T CB -0.413 68.479 68.868 0.040 0.000 0.864 223 T HN 0.297 nan 8.240 nan 0.000 0.455 224 D N 1.522 121.920 120.400 -0.003 0.000 2.117 224 D HA -0.011 4.630 4.640 0.001 0.000 0.197 224 D C 2.205 178.477 176.300 -0.046 0.000 0.987 224 D CA 0.968 54.956 54.000 -0.020 0.000 0.829 224 D CB -0.227 40.577 40.800 0.007 0.000 0.961 224 D HN 0.391 nan 8.370 nan 0.000 0.460 225 L N 0.828 122.004 121.223 -0.079 0.000 2.093 225 L HA -0.137 4.203 4.340 0.001 0.000 0.208 225 L C 2.343 179.156 176.870 -0.096 0.000 1.085 225 L CA 1.006 55.787 54.840 -0.097 0.000 0.755 225 L CB -0.316 41.654 42.059 -0.148 0.000 0.904 225 L HN -0.022 nan 8.230 nan 0.000 0.435 226 E N 0.158 120.297 120.200 -0.102 0.000 2.106 226 E HA -0.252 4.098 4.350 0.001 0.000 0.192 226 E C 2.073 178.633 176.600 -0.065 0.000 0.984 226 E CA 0.864 57.209 56.400 -0.092 0.000 0.806 226 E CB 0.033 29.676 29.700 -0.095 0.000 0.750 226 E HN 0.275 nan 8.360 nan 0.000 0.458 227 K N 0.264 120.632 120.400 -0.055 0.000 2.281 227 K HA -0.124 4.196 4.320 0.001 0.000 0.203 227 K C 1.510 178.088 176.600 -0.038 0.000 1.046 227 K CA 1.185 57.447 56.287 -0.042 0.000 0.938 227 K CB 0.071 32.550 32.500 -0.036 0.000 0.737 227 K HN 0.078 nan 8.250 nan 0.000 0.458 228 A N -0.770 122.024 122.820 -0.042 0.000 2.390 228 A HA 0.305 4.625 4.320 0.001 0.000 0.232 228 A C 1.098 178.658 177.584 -0.040 0.000 1.233 228 A CA 0.461 52.477 52.037 -0.036 0.000 0.907 228 A CB 0.206 19.186 19.000 -0.033 0.000 0.967 228 A HN 0.374 nan 8.150 nan 0.000 0.512 229 G N -0.181 108.588 108.800 -0.050 0.000 2.160 229 G HA2 -0.225 3.735 3.960 0.001 0.000 0.251 229 G HA3 -0.225 3.735 3.960 0.001 0.000 0.251 229 G C 0.032 174.897 174.900 -0.059 0.000 1.008 229 G CA 0.345 45.414 45.100 -0.052 0.000 0.724 229 G HN 0.474 nan 8.290 nan 0.000 0.514 230 I N 1.399 121.926 120.570 -0.072 0.000 2.337 230 I HA 0.531 4.702 4.170 0.001 0.000 0.291 230 I C 1.132 177.172 176.117 -0.127 0.000 1.046 230 I CA 0.503 61.755 61.300 -0.081 0.000 1.324 230 I CB 1.035 38.990 38.000 -0.074 0.000 1.409 230 I HN 0.207 nan 8.210 nan 0.000 0.494 231 G N 4.679 113.410 108.800 -0.115 0.000 2.818 231 G HA2 0.472 4.432 3.960 0.001 0.000 0.286 231 G HA3 0.472 4.432 3.960 0.001 0.000 0.286 231 G C -1.248 173.590 174.900 -0.103 0.000 1.364 231 G CA -0.593 44.401 45.100 -0.177 0.000 0.938 231 G HN 0.250 nan 8.290 nan 0.000 0.490 232 Y N 0.163 120.434 120.300 -0.047 0.000 2.904 232 Y HA 0.275 4.825 4.550 0.001 0.000 0.336 232 Y C 1.737 177.620 175.900 -0.029 0.000 1.263 232 Y CA 1.622 59.698 58.100 -0.040 0.000 1.547 232 Y CB 0.633 39.067 38.460 -0.043 0.000 1.272 232 Y HN 1.200 nan 8.280 nan 0.000 0.596 233 G N 0.746 109.637 108.800 0.151 0.000 2.279 233 G HA2 -0.188 3.772 3.960 0.001 0.000 0.223 233 G HA3 -0.188 3.772 3.960 0.001 0.000 0.223 233 G C 0.350 175.280 174.900 0.049 0.000 1.015 233 G CA -0.289 44.856 45.100 0.075 0.000 0.621 233 G HN 1.108 nan 8.290 nan 0.000 0.506 234 A N 1.122 123.967 122.820 0.042 0.000 2.492 234 A HA 0.595 4.916 4.320 0.001 0.000 0.254 234 A C 0.791 178.392 177.584 0.028 0.000 1.091 234 A CA 0.274 52.324 52.037 0.021 0.000 0.768 234 A CB 0.021 19.021 19.000 0.001 0.000 1.028 234 A HN 0.519 nan 8.150 nan 0.000 0.498 235 R N 2.103 122.618 120.500 0.024 0.000 2.351 235 R HA 0.333 4.673 4.340 0.001 0.000 0.318 235 R C -0.736 175.581 176.300 0.028 0.000 1.055 235 R CA 0.246 56.364 56.100 0.029 0.000 0.968 235 R CB 0.117 30.432 30.300 0.024 0.000 0.974 235 R HN 0.655 nan 8.270 nan 0.000 0.439 236 L N 2.761 124.006 121.223 0.038 0.000 2.334 236 L HA 0.535 4.876 4.340 0.001 0.000 0.273 236 L C 0.289 177.191 176.870 0.053 0.000 1.013 236 L CA -0.946 53.916 54.840 0.037 0.000 0.816 236 L CB 1.819 43.898 42.059 0.033 0.000 1.278 236 L HN 0.447 nan 8.230 nan 0.000 0.431 237 R N 2.554 123.082 120.500 0.048 0.000 2.246 237 R HA 0.473 4.813 4.340 0.001 0.000 0.332 237 R C -1.560 174.785 176.300 0.075 0.000 0.974 237 R CA -0.731 55.405 56.100 0.059 0.000 0.837 237 R CB 1.111 31.431 30.300 0.033 0.000 1.145 237 R HN 0.395 nan 8.270 nan 0.000 0.467 238 L N 4.538 125.840 121.223 0.130 0.000 2.295 238 L HA 0.403 4.743 4.340 0.001 0.000 0.281 238 L C -1.063 175.937 176.870 0.216 0.000 1.018 238 L CA 0.023 54.951 54.840 0.147 0.000 0.841 238 L CB 1.835 43.971 42.059 0.129 0.000 1.218 238 L HN 0.549 nan 8.230 nan 0.000 0.424 239 T N 6.434 121.069 114.554 0.135 0.000 2.733 239 T HA 0.525 4.875 4.350 0.001 0.000 0.294 239 T C 0.091 174.873 174.700 0.136 0.000 0.956 239 T CA -0.290 61.876 62.100 0.110 0.000 0.987 239 T CB 0.383 69.278 68.868 0.045 0.000 0.920 239 T HN 0.405 nan 8.240 nan 0.000 0.470 240 L N 2.784 124.126 121.223 0.198 0.000 2.334 240 L HA 0.413 4.753 4.340 0.001 0.000 0.275 240 L C 1.014 177.952 176.870 0.113 0.000 1.036 240 L CA -0.561 54.383 54.840 0.173 0.000 0.807 240 L CB 0.884 43.100 42.059 0.261 0.000 1.231 240 L HN 0.641 nan 8.230 nan 0.000 0.438 241 D N 1.542 121.993 120.400 0.086 0.000 3.059 241 D HA -0.218 4.422 4.640 0.001 0.000 0.213 241 D C 1.013 177.339 176.300 0.043 0.000 1.144 241 D CA 1.700 55.739 54.000 0.066 0.000 0.975 241 D CB -0.690 40.158 40.800 0.080 0.000 1.125 241 D HN 1.068 nan 8.370 nan 0.000 0.412 242 G N -1.923 106.900 108.800 0.038 0.000 2.217 242 G HA2 -0.269 3.692 3.960 0.001 0.000 0.246 242 G HA3 -0.269 3.692 3.960 0.001 0.000 0.246 242 G C 0.926 175.828 174.900 0.002 0.000 0.990 242 G CA 1.136 46.248 45.100 0.020 0.000 0.627 242 G HN 1.479 nan 8.290 nan 0.000 0.522 243 V N -2.400 117.509 119.914 -0.008 0.000 3.392 243 V HA 0.620 4.740 4.120 0.001 0.000 0.294 243 V C 0.606 176.643 176.094 -0.094 0.000 1.561 243 V CA 0.270 62.545 62.300 -0.040 0.000 1.056 243 V CB 0.256 32.059 31.823 -0.033 0.000 0.882 243 V HN 0.304 nan 8.190 nan 0.000 0.440 244 L N 3.896 125.056 121.223 -0.105 0.000 2.426 244 L HA 0.498 4.839 4.340 0.001 0.000 0.255 244 L C -2.430 174.259 176.870 -0.302 0.000 1.080 244 L CA -1.461 53.202 54.840 -0.295 0.000 0.960 244 L CB 1.349 43.241 42.059 -0.278 0.000 1.326 244 L HN 0.047 nan 8.230 nan 0.000 0.441 245 P HA 0.041 nan 4.420 nan 0.000 0.249 245 P C -0.247 176.969 177.300 -0.139 0.000 1.737 245 P CA -0.111 62.918 63.100 -0.118 0.000 1.128 245 P CB -0.297 31.352 31.700 -0.084 0.000 1.942 246 F N 1.530 121.481 119.950 0.002 0.000 2.563 246 F HA 0.104 4.631 4.527 0.001 0.000 0.363 246 F C 1.367 177.175 175.800 0.013 0.000 1.123 246 F CA 0.726 58.731 58.000 0.009 0.000 1.307 246 F CB 0.516 39.529 39.000 0.022 0.000 1.115 246 F HN 0.216 nan 8.300 nan 0.000 0.592 247 E N 1.686 122.007 120.200 0.202 0.000 2.246 247 E HA 0.757 5.107 4.350 0.001 0.000 0.266 247 E C -1.183 175.491 176.600 0.123 0.000 0.880 247 E CA -0.807 55.669 56.400 0.126 0.000 0.762 247 E CB 1.965 31.703 29.700 0.063 0.000 1.180 247 E HN 0.664 nan 8.360 nan 0.000 0.416 248 A N 3.556 126.437 122.820 0.102 0.000 2.597 248 A HA 0.629 4.949 4.320 0.001 0.000 0.292 248 A C -2.869 174.756 177.584 0.069 0.000 1.057 248 A CA -1.330 50.759 52.037 0.086 0.000 0.674 248 A CB 1.360 20.421 19.000 0.101 0.000 1.278 248 A HN 0.365 nan 8.150 nan 0.000 0.416 249 P HA 0.368 nan 4.420 nan 0.000 0.274 249 P C -0.457 176.888 177.300 0.075 0.000 1.237 249 P CA -0.285 62.850 63.100 0.058 0.000 0.793 249 P CB 0.673 32.401 31.700 0.047 0.000 0.977 250 L N 2.715 123.989 121.223 0.086 0.000 2.433 250 L HA 0.260 4.600 4.340 0.001 0.000 0.275 250 L C 0.273 177.272 176.870 0.215 0.000 1.128 250 L CA 0.883 55.803 54.840 0.134 0.000 0.875 250 L CB -0.433 41.684 42.059 0.096 0.000 1.171 250 L HN 0.529 nan 8.230 nan 0.000 0.463 251 T N 1.981 116.636 114.554 0.168 0.000 2.924 251 T HA 0.570 4.920 4.350 0.001 0.000 0.291 251 T C -2.123 172.484 174.700 -0.155 0.000 1.045 251 T CA -1.839 60.258 62.100 -0.005 0.000 1.015 251 T CB 1.618 70.448 68.868 -0.062 0.000 1.103 251 T HN 0.317 nan 8.240 nan 0.000 0.496 252 P HA 0.065 nan 4.420 nan 0.000 0.216 252 P C 0.586 177.681 177.300 -0.343 0.000 1.150 252 P CA 1.082 63.794 63.100 -0.648 0.000 0.837 252 P CB 0.160 31.453 31.700 -0.679 0.000 0.786 253 T N -4.016 110.315 114.554 -0.371 0.000 2.754 253 T HA 0.377 4.727 4.350 0.001 0.000 0.296 253 T C 0.134 174.498 174.700 -0.559 0.000 1.205 253 T CA -0.636 61.124 62.100 -0.568 0.000 1.009 253 T CB 0.100 68.745 68.868 -0.372 0.000 1.368 253 T HN -0.328 nan 8.240 nan 0.000 0.509 254 F N 1.192 120.946 119.950 -0.327 0.000 2.113 254 F HA 0.147 4.674 4.527 0.000 0.000 0.297 254 F C 2.787 178.497 175.800 -0.150 0.000 1.103 254 F CA 1.168 59.005 58.000 -0.270 0.000 1.248 254 F CB -1.011 37.813 39.000 -0.293 0.000 0.999 254 F HN 0.627 nan 8.300 nan 0.000 0.475 255 A N -0.033 122.818 122.820 0.053 0.000 2.125 255 A HA -0.164 4.157 4.320 0.001 0.000 0.219 255 A C 1.680 179.256 177.584 -0.013 0.000 1.156 255 A CA 1.702 53.749 52.037 0.017 0.000 0.671 255 A CB -0.822 18.178 19.000 0.001 0.000 0.794 255 A HN 0.294 nan 8.150 nan 0.000 0.459 256 D N 0.236 120.607 120.400 -0.047 0.000 2.310 256 D HA -0.011 4.629 4.640 0.001 0.000 0.212 256 D C 1.923 178.215 176.300 -0.014 0.000 0.965 256 D CA 1.126 55.097 54.000 -0.049 0.000 0.879 256 D CB -0.252 40.495 40.800 -0.089 0.000 0.921 256 D HN 0.484 nan 8.370 nan 0.000 0.510 257 A N 0.035 122.860 122.820 0.007 0.000 2.172 257 A HA 0.326 4.646 4.320 0.001 0.000 0.216 257 A C 1.654 179.255 177.584 0.027 0.000 1.154 257 A CA 1.506 53.561 52.037 0.031 0.000 0.701 257 A CB -0.296 18.737 19.000 0.055 0.000 0.789 257 A HN 0.333 nan 8.150 nan 0.000 0.465 258 G N -0.704 108.106 108.800 0.017 0.000 2.669 258 G HA2 -0.253 3.707 3.960 0.001 0.000 0.250 258 G HA3 -0.253 3.707 3.960 0.001 0.000 0.250 258 G C -0.004 174.907 174.900 0.019 0.000 1.247 258 G CA 0.056 45.165 45.100 0.015 0.000 0.958 258 G HN 0.564 nan 8.290 nan 0.000 0.559 259 E N 0.688 120.901 120.200 0.022 0.000 2.481 259 E HA 0.228 4.578 4.350 0.001 0.000 0.263 259 E C 0.819 177.435 176.600 0.027 0.000 0.992 259 E CA -0.032 56.381 56.400 0.023 0.000 0.938 259 E CB 0.214 29.930 29.700 0.026 0.000 0.933 259 E HN 0.368 nan 8.360 nan 0.000 0.453 260 I N 2.603 123.186 120.570 0.021 0.000 2.826 260 I HA -0.175 3.996 4.170 0.001 0.000 0.295 260 I C 1.526 177.662 176.117 0.032 0.000 1.213 260 I CA 1.521 62.833 61.300 0.019 0.000 1.436 260 I CB 0.059 38.066 38.000 0.012 0.000 1.348 260 I HN 0.946 nan 8.210 nan 0.000 0.570 261 G N 3.924 112.746 108.800 0.037 0.000 2.213 261 G HA2 -0.252 3.708 3.960 0.001 0.000 0.236 261 G HA3 -0.252 3.708 3.960 0.001 0.000 0.236 261 G C 0.256 175.202 174.900 0.078 0.000 0.991 261 G CA -0.392 44.743 45.100 0.059 0.000 0.629 261 G HN 0.577 nan 8.290 nan 0.000 0.517 262 N N 0.976 119.716 118.700 0.068 0.000 2.479 262 N HA 0.366 5.106 4.740 0.001 0.000 0.257 262 N C 0.726 176.290 175.510 0.090 0.000 1.232 262 N CA -0.274 52.823 53.050 0.078 0.000 0.920 262 N CB 0.401 38.925 38.487 0.062 0.000 1.105 262 N HN 0.165 nan 8.380 nan 0.000 0.444 263 I N 1.400 122.034 120.570 0.107 0.000 2.533 263 I HA 0.090 4.260 4.170 0.001 0.000 0.284 263 I C 0.525 176.703 176.117 0.102 0.000 1.109 263 I CA -0.395 60.968 61.300 0.106 0.000 1.412 263 I CB -0.681 37.413 38.000 0.158 0.000 1.396 263 I HN 0.408 nan 8.210 nan 0.000 0.543 264 A N 8.424 131.318 122.820 0.123 0.000 2.303 264 A HA 0.740 5.060 4.320 0.001 0.000 0.320 264 A C -0.319 177.405 177.584 0.234 0.000 1.192 264 A CA -0.550 51.577 52.037 0.151 0.000 0.821 264 A CB 0.678 19.755 19.000 0.128 0.000 1.188 264 A HN 0.627 nan 8.150 nan 0.000 0.492 265 I N 3.407 124.088 120.570 0.186 0.000 2.354 265 I HA 0.550 4.720 4.170 0.001 0.000 0.292 265 I C -0.452 175.787 176.117 0.204 0.000 0.989 265 I CA -0.490 60.903 61.300 0.155 0.000 1.188 265 I CB 1.049 39.093 38.000 0.073 0.000 1.342 265 I HN 0.836 nan 8.210 nan 0.000 0.457 266 Y N 4.231 124.517 120.300 -0.024 0.000 2.705 266 Y HA 0.683 5.234 4.550 0.000 0.000 0.332 266 Y C -1.815 174.057 175.900 -0.047 0.000 1.221 266 Y CA -1.465 56.613 58.100 -0.036 0.000 1.059 266 Y CB 1.095 39.443 38.460 -0.186 0.000 1.298 266 Y HN 0.204 nan 8.280 nan 0.000 0.459 267 L N 3.776 125.013 121.223 0.023 0.000 2.264 267 L HA 0.351 4.691 4.340 0.001 0.000 0.289 267 L C -0.355 176.482 176.870 -0.055 0.000 1.044 267 L CA -0.765 53.985 54.840 -0.150 0.000 0.807 267 L CB 0.909 42.895 42.059 -0.121 0.000 1.192 267 L HN 0.813 nan 8.230 nan 0.000 0.425 268 N N 0.961 119.496 118.700 -0.276 0.000 2.294 268 N HA -0.039 4.701 4.740 0.001 0.000 0.248 268 N C 0.979 176.424 175.510 -0.108 0.000 1.300 268 N CA -0.008 52.968 53.050 -0.123 0.000 0.925 268 N CB 0.362 38.494 38.487 -0.592 0.000 1.188 268 N HN 0.516 nan 8.380 nan 0.000 0.512 269 S N -1.525 114.161 115.700 -0.023 0.000 2.555 269 S HA -0.009 4.461 4.470 0.001 0.000 0.230 269 S C 0.931 175.533 174.600 0.004 0.000 0.978 269 S CA 0.091 58.312 58.200 0.035 0.000 0.934 269 S CB -0.234 63.050 63.200 0.139 0.000 0.766 269 S HN 0.511 nan 8.310 nan 0.000 0.533 270 R N 0.582 121.010 120.500 -0.121 0.000 2.334 270 R HA 0.346 4.686 4.340 0.001 0.000 0.216 270 R C 1.585 177.836 176.300 -0.082 0.000 0.905 270 R CA 0.451 56.535 56.100 -0.026 0.000 1.064 270 R CB -0.900 29.380 30.300 -0.034 0.000 1.046 270 R HN 0.606 nan 8.270 nan 0.000 0.508 271 G N 0.532 109.177 108.800 -0.258 0.000 2.141 271 G HA2 -0.285 3.675 3.960 0.001 0.000 0.231 271 G HA3 -0.285 3.675 3.960 0.001 0.000 0.231 271 G C -0.484 173.897 174.900 -0.865 0.000 0.984 271 G CA -0.202 44.563 45.100 -0.558 0.000 0.660 271 G HN 0.295 nan 8.290 nan 0.000 0.525 272 Y N -0.959 119.043 120.300 -0.497 0.000 2.387 272 Y HA 0.637 5.187 4.550 0.000 0.000 0.336 272 Y C 0.670 176.309 175.900 -0.435 0.000 1.067 272 Y CA -1.177 56.665 58.100 -0.431 0.000 1.114 272 Y CB 1.513 39.762 38.460 -0.351 0.000 1.208 272 Y HN 0.199 nan 8.280 nan 0.000 0.458 273 L N 2.857 123.977 121.223 -0.171 0.000 2.559 273 L HA 0.158 4.498 4.340 0.001 0.000 0.274 273 L C -0.372 176.346 176.870 -0.253 0.000 1.205 273 L CA 1.087 55.800 54.840 -0.212 0.000 0.907 273 L CB -0.332 41.658 42.059 -0.116 0.000 1.153 273 L HN 0.629 nan 8.230 nan 0.000 0.490 274 S N 5.238 120.658 115.700 -0.466 0.000 2.661 274 S HA 0.727 5.198 4.470 0.001 0.000 0.285 274 S C -1.061 173.276 174.600 -0.438 0.000 1.138 274 S CA -0.621 57.278 58.200 -0.502 0.000 0.855 274 S CB 1.832 64.494 63.200 -0.896 0.000 1.136 274 S HN 0.680 nan 8.310 nan 0.000 0.484 275 I N 0.686 121.192 120.570 -0.107 0.000 2.722 275 I HA 0.797 4.967 4.170 0.001 0.000 0.295 275 I C -1.301 174.942 176.117 0.210 0.000 1.161 275 I CA -0.390 60.935 61.300 0.041 0.000 1.032 275 I CB 1.591 39.501 38.000 -0.150 0.000 1.244 275 I HN 0.885 nan 8.210 nan 0.000 0.421 276 A N 6.677 129.664 122.820 0.278 0.000 2.588 276 A HA 0.760 5.080 4.320 0.001 0.000 0.290 276 A C -1.421 176.236 177.584 0.122 0.000 1.136 276 A CA -0.824 51.358 52.037 0.241 0.000 0.681 276 A CB 1.795 21.079 19.000 0.473 0.000 1.282 276 A HN 0.685 nan 8.150 nan 0.000 0.421 277 R N 0.477 121.017 120.500 0.066 0.000 2.598 277 R HA 0.339 4.680 4.340 0.001 0.000 0.279 277 R C -0.693 175.628 176.300 0.035 0.000 0.984 277 R CA -0.917 55.220 56.100 0.062 0.000 0.999 277 R CB 0.912 31.249 30.300 0.061 0.000 1.114 277 R HN 0.721 nan 8.270 nan 0.000 0.493 278 N N 1.244 119.974 118.700 0.050 0.000 2.406 278 N HA 0.041 4.781 4.740 0.001 0.000 0.265 278 N C -0.114 175.372 175.510 -0.040 0.000 1.203 278 N CA 0.758 53.824 53.050 0.026 0.000 0.945 278 N CB 0.383 38.900 38.487 0.049 0.000 1.165 278 N HN 0.748 nan 8.380 nan 0.000 0.485 279 A N 1.817 124.553 122.820 -0.139 0.000 2.822 279 A HA 0.069 4.389 4.320 0.001 0.000 0.287 279 A C 0.151 177.698 177.584 -0.063 0.000 1.479 279 A CA 1.148 53.108 52.037 -0.128 0.000 0.779 279 A CB -1.979 16.975 19.000 -0.077 0.000 1.022 279 A HN 1.237 nan 8.150 nan 0.000 0.532 280 A N -0.998 121.786 122.820 -0.060 0.000 2.606 280 A HA 0.844 5.165 4.320 0.001 0.000 0.293 280 A C 0.033 177.599 177.584 -0.030 0.000 1.082 280 A CA 0.485 52.513 52.037 -0.015 0.000 0.685 280 A CB 0.630 19.641 19.000 0.019 0.000 1.284 280 A HN 1.734 nan 8.150 nan 0.000 0.408 281 S N 0.048 115.738 115.700 -0.017 0.000 2.499 281 S HA 0.350 4.820 4.470 0.001 0.000 0.275 281 S C 0.803 175.357 174.600 -0.077 0.000 1.257 281 S CA -0.405 57.741 58.200 -0.091 0.000 1.050 281 S CB 0.363 63.524 63.200 -0.064 0.000 0.937 281 S HN 1.215 nan 8.310 nan 0.000 0.490 282 L N 6.585 127.750 121.223 -0.097 0.000 2.102 282 L HA 0.360 4.700 4.340 0.001 0.000 0.202 282 L C 2.295 179.175 176.870 0.015 0.000 1.076 282 L CA 2.175 57.025 54.840 0.017 0.000 0.761 282 L CB -1.224 40.819 42.059 -0.026 0.000 0.921 282 L HN 0.780 nan 8.230 nan 0.000 0.444 283 A N -1.324 121.383 122.820 -0.188 0.000 1.929 283 A HA -0.146 4.175 4.320 0.001 0.000 0.216 283 A C 2.053 179.591 177.584 -0.077 0.000 1.176 283 A CA 1.452 53.405 52.037 -0.141 0.000 0.628 283 A CB -0.853 17.987 19.000 -0.267 0.000 0.816 283 A HN 0.522 nan 8.150 nan 0.000 0.444 284 Y N 0.011 120.255 120.300 -0.093 0.000 2.153 284 Y HA -0.014 4.536 4.550 0.000 0.000 0.289 284 Y C -0.161 175.576 175.900 -0.271 0.000 1.127 284 Y CA 0.962 58.938 58.100 -0.206 0.000 1.131 284 Y CB -2.104 36.254 38.460 -0.170 0.000 0.995 284 Y HN 0.263 nan 8.280 nan 0.000 0.505 285 P HA -0.163 nan 4.420 nan 0.000 0.216 285 P C 0.548 177.604 177.300 -0.408 0.000 1.150 285 P CA 1.814 64.642 63.100 -0.452 0.000 0.837 285 P CB -0.207 30.922 31.700 -0.951 0.000 0.786 286 Y N -3.920 116.516 120.300 0.227 0.000 2.485 286 Y HA 0.245 4.795 4.550 0.000 0.000 0.260 286 Y C 0.320 176.399 175.900 0.297 0.000 1.173 286 Y CA -0.611 57.630 58.100 0.236 0.000 1.252 286 Y CB -1.471 37.096 38.460 0.178 0.000 1.123 286 Y HN 0.008 nan 8.280 nan 0.000 0.524 287 H N -0.621 118.535 119.070 0.142 0.000 2.713 287 H HA -0.161 4.395 4.556 0.001 0.000 0.311 287 H C -0.363 175.049 175.328 0.140 0.000 1.175 287 H CA -0.025 56.103 56.048 0.133 0.000 1.143 287 H CB -1.976 27.846 29.762 0.099 0.000 1.434 287 H HN 0.286 nan 8.280 nan 0.000 0.418 288 L N 0.111 121.459 121.223 0.208 0.000 2.417 288 L HA 0.302 4.642 4.340 0.001 0.000 0.268 288 L C 0.759 177.692 176.870 0.104 0.000 1.158 288 L CA 0.167 55.100 54.840 0.155 0.000 0.819 288 L CB 0.636 42.779 42.059 0.140 0.000 1.112 288 L HN 0.077 nan 8.230 nan 0.000 0.458 289 K N 1.631 122.082 120.400 0.085 0.000 2.508 289 K HA 0.248 4.568 4.320 0.001 0.000 0.260 289 K C -0.912 175.710 176.600 0.037 0.000 0.949 289 K CA -0.869 55.458 56.287 0.066 0.000 0.834 289 K CB 2.111 34.660 32.500 0.081 0.000 1.365 289 K HN 0.551 nan 8.250 nan 0.000 0.437 290 E N 0.087 120.297 120.200 0.017 0.000 2.568 290 E HA 0.026 4.376 4.350 0.001 0.000 0.262 290 E C 0.607 177.215 176.600 0.012 0.000 0.961 290 E CA 1.684 58.085 56.400 0.002 0.000 0.945 290 E CB 0.104 29.799 29.700 -0.009 0.000 0.924 290 E HN 0.751 nan 8.360 nan 0.000 0.467 291 G N 3.552 112.356 108.800 0.006 0.000 2.213 291 G HA2 -0.295 3.666 3.960 0.001 0.000 0.236 291 G HA3 -0.295 3.666 3.960 0.001 0.000 0.236 291 G C 0.363 175.275 174.900 0.021 0.000 0.991 291 G CA 0.201 45.305 45.100 0.008 0.000 0.629 291 G HN 0.538 nan 8.290 nan 0.000 0.517 292 M N 2.321 121.940 119.600 0.033 0.000 2.248 292 M HA 0.385 4.865 4.480 0.001 0.000 0.337 292 M C 1.493 177.817 176.300 0.040 0.000 1.121 292 M CA 0.541 55.867 55.300 0.043 0.000 1.155 292 M CB 0.779 33.416 32.600 0.062 0.000 1.514 292 M HN 0.609 nan 8.290 nan 0.000 0.452 293 S N 2.028 117.752 115.700 0.040 0.000 2.568 293 S HA 0.546 5.016 4.470 0.001 0.000 0.282 293 S C -0.376 174.253 174.600 0.049 0.000 1.338 293 S CA -0.750 57.473 58.200 0.038 0.000 1.045 293 S CB 0.723 63.943 63.200 0.033 0.000 0.873 293 S HN 0.767 nan 8.310 nan 0.000 0.516 294 A N 2.606 125.452 122.820 0.044 0.000 2.398 294 A HA 0.755 5.076 4.320 0.001 0.000 0.301 294 A C -0.301 177.308 177.584 0.043 0.000 1.041 294 A CA -0.942 51.126 52.037 0.051 0.000 0.711 294 A CB 1.347 20.374 19.000 0.045 0.000 1.240 294 A HN 0.968 nan 8.150 nan 0.000 0.420 295 R N 1.965 122.494 120.500 0.048 0.000 2.575 295 R HA 0.712 5.052 4.340 0.001 0.000 0.293 295 R C -2.181 174.142 176.300 0.037 0.000 0.983 295 R CA -0.361 55.761 56.100 0.036 0.000 0.887 295 R CB 2.028 32.347 30.300 0.032 0.000 1.184 295 R HN 0.657 nan 8.270 nan 0.000 0.445 296 V N 4.231 124.159 119.914 0.023 0.000 2.735 296 V HA 0.612 4.732 4.120 0.001 0.000 0.310 296 V C -1.405 174.695 176.094 0.010 0.000 1.061 296 V CA -0.199 62.112 62.300 0.018 0.000 0.913 296 V CB 1.998 33.824 31.823 0.005 0.000 1.005 296 V HN 1.019 nan 8.190 nan 0.000 0.428 297 E N 4.784 124.991 120.200 0.011 0.000 2.401 297 E HA 0.724 5.074 4.350 0.001 0.000 0.280 297 E C -1.062 175.542 176.600 0.006 0.000 1.039 297 E CA -0.820 55.583 56.400 0.004 0.000 0.814 297 E CB 1.806 31.509 29.700 0.005 0.000 1.275 297 E HN 0.860 nan 8.360 nan 0.000 0.448 298 A N 0.000 122.820 122.820 0.001 0.000 2.254 298 A HA 0.000 4.320 4.320 0.001 0.000 0.244 298 A CA 0.000 52.038 52.037 0.002 0.000 0.836 298 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486