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 2cbx_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 SREMVAIPSA 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 0.000 176.293 176.300 -0.012 0.000 0.893 8 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 8 R CB 0.000 30.301 30.300 0.002 0.000 0.687 9 P HA 0.288 nan 4.420 nan 0.000 0.275 9 P C -0.207 177.062 177.300 -0.051 0.000 1.228 9 P CA -0.020 63.051 63.100 -0.048 0.000 0.786 9 P CB 1.116 32.779 31.700 -0.062 0.000 0.927 10 I N 2.470 122.997 120.570 -0.072 0.000 2.465 10 I HA 0.393 4.598 4.170 0.059 0.000 0.291 10 I C 0.106 176.113 176.117 -0.185 0.000 1.014 10 I CA -0.875 60.381 61.300 -0.073 0.000 1.093 10 I CB 1.686 39.697 38.000 0.018 0.000 1.267 10 I HN 0.133 nan 8.210 nan 0.000 0.431 11 I N 5.372 125.829 120.570 -0.188 0.000 2.339 11 I HA 0.480 4.685 4.170 0.059 0.000 0.290 11 I C 0.253 176.247 176.117 -0.205 0.000 0.994 11 I CA -0.433 60.715 61.300 -0.253 0.000 1.191 11 I CB 1.712 39.562 38.000 -0.249 0.000 1.343 11 I HN 0.599 nan 8.210 nan 0.000 0.458 12 A N 7.007 129.603 122.820 -0.373 0.000 2.274 12 A HA 0.611 4.966 4.320 0.059 0.000 0.309 12 A C -1.022 176.599 177.584 0.062 0.000 1.226 12 A CA -0.207 51.701 52.037 -0.215 0.000 0.853 12 A CB 0.467 19.115 19.000 -0.586 0.000 1.146 12 A HN 0.527 nan 8.150 nan 0.000 0.518 13 F N 4.448 124.389 119.950 -0.014 0.000 2.445 13 F HA 0.593 5.156 4.527 0.059 0.000 0.348 13 F C -0.646 175.169 175.800 0.026 0.000 1.125 13 F CA -1.754 56.282 58.000 0.060 0.000 0.983 13 F CB 1.707 40.784 39.000 0.128 0.000 1.198 13 F HN 0.484 nan 8.300 nan 0.000 0.436 14 M N 6.615 126.276 119.600 0.101 0.000 2.190 14 M HA 0.492 5.007 4.480 0.059 0.000 0.312 14 M C -1.223 175.018 176.300 -0.098 0.000 0.990 14 M CA 0.019 55.226 55.300 -0.155 0.000 0.927 14 M CB 1.283 33.915 32.600 0.053 0.000 1.571 14 M HN 0.748 nan 8.290 nan 0.000 0.427 15 S N 2.748 118.317 115.700 -0.218 0.000 2.685 15 S HA 0.610 5.115 4.470 0.059 0.000 0.282 15 S C -0.366 174.258 174.600 0.041 0.000 1.159 15 S CA -0.557 57.654 58.200 0.018 0.000 0.833 15 S CB 1.725 64.939 63.200 0.024 0.000 1.151 15 S HN 0.674 nan 8.310 nan 0.000 0.485 16 D N 0.105 120.545 120.400 0.067 0.000 2.427 16 D HA 0.163 4.838 4.640 0.059 0.000 0.224 16 D C 1.055 177.344 176.300 -0.017 0.000 1.157 16 D CA -0.253 53.740 54.000 -0.012 0.000 0.828 16 D CB -0.489 40.254 40.800 -0.094 0.000 0.974 16 D HN 0.483 nan 8.370 nan 0.000 0.498 17 L N 0.010 121.260 121.223 0.045 0.000 2.478 17 L HA 0.230 4.605 4.340 0.059 0.000 0.223 17 L C 1.387 178.238 176.870 -0.031 0.000 1.140 17 L CA 0.478 55.329 54.840 0.018 0.000 0.842 17 L CB -0.665 41.441 42.059 0.078 0.000 0.953 17 L HN 0.332 nan 8.230 nan 0.000 0.452 18 G N 0.431 109.221 108.800 -0.018 0.000 2.828 18 G HA2 -0.278 3.717 3.960 0.059 0.000 0.463 18 G HA3 -0.278 3.717 3.960 0.059 0.000 0.463 18 G C 0.313 175.192 174.900 -0.036 0.000 1.394 18 G CA -0.105 44.976 45.100 -0.031 0.000 0.862 18 G HN 0.230 nan 8.290 nan 0.000 0.540 19 T N -4.017 110.515 114.554 -0.036 0.000 3.252 19 T HA 0.476 4.861 4.350 0.059 0.000 0.286 19 T C 1.435 176.113 174.700 -0.036 0.000 1.013 19 T CA 1.220 63.298 62.100 -0.036 0.000 0.914 19 T CB 0.197 69.052 68.868 -0.022 0.000 1.131 19 T HN 1.744 nan 8.240 nan 0.000 0.529 20 T N -1.616 112.915 114.554 -0.039 0.000 2.975 20 T HA 0.272 4.657 4.350 0.059 0.000 0.257 20 T C 0.252 174.936 174.700 -0.027 0.000 1.003 20 T CA 0.098 62.178 62.100 -0.034 0.000 0.932 20 T CB 0.261 69.107 68.868 -0.038 0.000 1.087 20 T HN 0.531 nan 8.240 nan 0.000 0.512 21 D N 0.928 121.313 120.400 -0.025 0.000 2.837 21 D HA 0.185 4.860 4.640 0.059 0.000 0.294 21 D C -0.307 175.995 176.300 0.002 0.000 1.158 21 D CA -0.429 53.562 54.000 -0.013 0.000 1.073 21 D CB 0.249 41.037 40.800 -0.020 0.000 1.419 21 D HN 0.037 nan 8.370 nan 0.000 0.584 22 D N -0.797 119.617 120.400 0.022 0.000 2.328 22 D HA 0.027 4.702 4.640 0.059 0.000 0.226 22 D C 0.918 177.281 176.300 0.104 0.000 1.066 22 D CA -0.045 53.986 54.000 0.052 0.000 0.861 22 D CB 0.030 40.864 40.800 0.056 0.000 0.912 22 D HN 0.159 nan 8.370 nan 0.000 0.521 23 S N 0.130 115.893 115.700 0.105 0.000 2.359 23 S HA -0.127 4.378 4.470 0.059 0.000 0.224 23 S C 2.146 176.932 174.600 0.310 0.000 1.035 23 S CA 1.029 59.379 58.200 0.249 0.000 1.018 23 S CB -0.210 63.045 63.200 0.092 0.000 0.876 23 S HN 0.227 nan 8.310 nan 0.000 0.448 24 V N 1.859 121.845 119.914 0.120 0.000 2.358 24 V HA -0.157 3.999 4.120 0.059 0.000 0.246 24 V C 2.609 178.795 176.094 0.154 0.000 1.047 24 V CA 1.575 63.923 62.300 0.081 0.000 1.035 24 V CB -1.200 30.428 31.823 -0.326 0.000 0.658 24 V HN 0.534 nan 8.190 nan 0.000 0.452 25 A N -0.759 122.121 122.820 0.101 0.000 1.908 25 A HA -0.302 4.053 4.320 0.059 0.000 0.218 25 A C 2.176 179.822 177.584 0.104 0.000 1.181 25 A CA 2.011 54.110 52.037 0.104 0.000 0.627 25 A CB -0.483 18.561 19.000 0.075 0.000 0.818 25 A HN 0.629 nan 8.150 nan 0.000 0.445 26 Q N -0.857 119.011 119.800 0.114 0.000 2.030 26 Q HA -0.228 4.147 4.340 0.059 0.000 0.204 26 Q C 2.407 178.406 176.000 -0.002 0.000 0.986 26 Q CA 1.875 57.723 55.803 0.076 0.000 0.843 26 Q CB -0.554 28.267 28.738 0.139 0.000 0.904 26 Q HN 0.776 nan 8.270 nan 0.000 0.420 27 C N 0.928 120.229 119.300 0.002 0.000 2.413 27 C HA -0.163 4.332 4.460 0.059 0.000 0.277 27 C C 2.493 177.392 174.990 -0.152 0.000 1.228 27 C CA 0.927 59.877 59.018 -0.113 0.000 1.731 27 C CB -0.814 26.924 27.740 -0.003 0.000 2.042 27 C HN 0.487 nan 8.230 nan 0.000 0.468 28 K N 0.560 120.939 120.400 -0.036 0.000 2.063 28 K HA -0.092 4.263 4.320 0.059 0.000 0.208 28 K C 2.292 178.915 176.600 0.038 0.000 1.048 28 K CA 1.689 57.947 56.287 -0.049 0.000 0.928 28 K CB -0.640 31.952 32.500 0.153 0.000 0.713 28 K HN 0.607 nan 8.250 nan 0.000 0.442 29 G N 1.780 110.646 108.800 0.110 0.000 2.476 29 G HA2 -0.259 3.737 3.960 0.059 0.000 0.218 29 G HA3 -0.259 3.737 3.960 0.059 0.000 0.218 29 G C 1.502 176.431 174.900 0.048 0.000 1.164 29 G CA 0.798 45.977 45.100 0.131 0.000 0.768 29 G HN 0.115 nan 8.290 nan 0.000 0.560 30 L N -0.324 120.871 121.223 -0.047 0.000 2.093 30 L HA -0.022 4.353 4.340 0.059 0.000 0.208 30 L C 3.106 179.874 176.870 -0.169 0.000 1.085 30 L CA 0.832 55.608 54.840 -0.105 0.000 0.755 30 L CB -0.287 41.687 42.059 -0.143 0.000 0.904 30 L HN 0.263 nan 8.230 nan 0.000 0.435 31 M N -1.642 117.810 119.600 -0.248 0.000 2.086 31 M HA -0.229 4.286 4.480 0.059 0.000 0.261 31 M C 2.280 178.371 176.300 -0.349 0.000 1.067 31 M CA 1.963 57.042 55.300 -0.369 0.000 1.116 31 M CB -0.485 31.805 32.600 -0.518 0.000 1.348 31 M HN 0.106 nan 8.290 nan 0.000 0.407 32 Y N -0.020 120.217 120.300 -0.104 0.000 2.293 32 Y HA -0.131 4.455 4.550 0.060 0.000 0.291 32 Y C 2.789 178.638 175.900 -0.084 0.000 1.137 32 Y CA 1.258 59.310 58.100 -0.079 0.000 1.202 32 Y CB -0.936 37.492 38.460 -0.053 0.000 0.990 32 Y HN 0.209 nan 8.280 nan 0.000 0.537 33 S N 0.116 115.844 115.700 0.047 0.000 2.370 33 S HA -0.172 4.333 4.470 0.059 0.000 0.226 33 S C 2.014 176.568 174.600 -0.077 0.000 1.033 33 S CA 1.651 59.843 58.200 -0.014 0.000 1.011 33 S CB -0.451 62.729 63.200 -0.033 0.000 0.852 33 S HN 0.387 nan 8.310 nan 0.000 0.457 34 I N -0.552 119.921 120.570 -0.161 0.000 2.585 34 I HA 0.041 4.246 4.170 0.059 0.000 0.254 34 I C 0.880 176.870 176.117 -0.212 0.000 1.129 34 I CA 0.475 61.611 61.300 -0.273 0.000 1.455 34 I CB 0.248 37.934 38.000 -0.523 0.000 1.111 34 I HN 0.266 nan 8.210 nan 0.000 0.433 35 C N 2.258 121.457 119.300 -0.168 0.000 3.002 35 C HA 0.384 4.879 4.460 0.059 0.000 0.248 35 C C -1.353 173.613 174.990 -0.041 0.000 1.153 35 C CA -1.712 57.236 59.018 -0.117 0.000 1.502 35 C CB -0.304 27.343 27.740 -0.155 0.000 1.805 35 C HN 0.096 nan 8.230 nan 0.000 0.450 36 P HA -0.150 nan 4.420 nan 0.000 0.216 36 P C 1.021 178.380 177.300 0.097 0.000 1.153 36 P CA 1.708 64.848 63.100 0.066 0.000 0.858 36 P CB 0.080 31.797 31.700 0.030 0.000 0.789 37 D N -1.239 119.189 120.400 0.047 0.000 2.336 37 D HA -0.013 4.662 4.640 0.059 0.000 0.229 37 D C 0.600 176.930 176.300 0.051 0.000 1.061 37 D CA -0.122 53.907 54.000 0.047 0.000 0.875 37 D CB -0.981 39.830 40.800 0.019 0.000 0.904 37 D HN 0.006 nan 8.370 nan 0.000 0.525 38 V N 0.706 120.643 119.914 0.038 0.000 2.872 38 V HA 0.108 4.263 4.120 0.059 0.000 0.307 38 V C 0.071 176.202 176.094 0.062 0.000 1.072 38 V CA 0.372 62.657 62.300 -0.024 0.000 1.148 38 V CB 1.134 32.848 31.823 -0.182 0.000 0.954 38 V HN 0.211 nan 8.190 nan 0.000 0.490 39 T N 6.142 120.714 114.554 0.029 0.000 2.758 39 T HA 0.432 4.817 4.350 0.059 0.000 0.285 39 T C -0.459 174.254 174.700 0.022 0.000 0.981 39 T CA -0.274 61.878 62.100 0.086 0.000 0.965 39 T CB 1.193 70.113 68.868 0.087 0.000 0.927 39 T HN 0.496 nan 8.240 nan 0.000 0.448 40 V N 4.769 124.707 119.914 0.039 0.000 2.406 40 V HA 0.333 4.488 4.120 0.059 0.000 0.272 40 V C 0.099 176.275 176.094 0.137 0.000 1.043 40 V CA -0.641 61.668 62.300 0.016 0.000 0.915 40 V CB 1.208 32.986 31.823 -0.075 0.000 0.988 40 V HN 0.653 nan 8.190 nan 0.000 0.466 41 V N 4.493 124.497 119.914 0.150 0.000 2.357 41 V HA 0.334 4.489 4.120 0.059 0.000 0.284 41 V C -0.072 176.155 176.094 0.222 0.000 1.018 41 V CA -0.801 61.625 62.300 0.210 0.000 0.841 41 V CB 1.555 33.569 31.823 0.318 0.000 0.991 41 V HN 0.789 nan 8.190 nan 0.000 0.437 42 D N 3.566 124.097 120.400 0.217 0.000 2.390 42 D HA 0.199 4.874 4.640 0.059 0.000 0.249 42 D C 0.793 177.134 176.300 0.068 0.000 1.144 42 D CA 0.045 54.153 54.000 0.180 0.000 0.880 42 D CB 2.484 43.412 40.800 0.214 0.000 1.182 42 D HN 0.237 nan 8.370 nan 0.000 0.451 43 V N 1.857 121.739 119.914 -0.054 0.000 2.300 43 V HA 0.004 4.159 4.120 0.059 0.000 0.233 43 V C 0.908 176.873 176.094 -0.215 0.000 1.052 43 V CA 0.893 63.157 62.300 -0.060 0.000 1.026 43 V CB -0.121 31.697 31.823 -0.009 0.000 0.661 43 V HN 0.891 nan 8.190 nan 0.000 0.470 44 C N -1.754 117.278 119.300 -0.446 0.000 3.303 44 C HA 0.565 5.060 4.460 0.059 0.000 0.340 44 C C -0.001 174.553 174.990 -0.726 0.000 1.274 44 C CA -0.689 58.042 59.018 -0.479 0.000 1.234 44 C CB 0.784 28.270 27.740 -0.423 0.000 1.532 44 C HN 0.571 nan 8.230 nan 0.000 0.483 45 H N 0.569 119.540 119.070 -0.165 0.000 2.916 45 H HA 0.203 4.794 4.556 0.058 0.000 0.262 45 H C 1.274 176.528 175.328 -0.123 0.000 1.178 45 H CA 0.863 56.813 56.048 -0.164 0.000 1.090 45 H CB 0.671 30.323 29.762 -0.184 0.000 1.657 45 H HN 0.866 nan 8.280 nan 0.000 0.601 46 S N 0.308 115.968 115.700 -0.068 0.000 2.593 46 S HA 0.099 4.604 4.470 0.059 0.000 0.236 46 S C 0.952 175.528 174.600 -0.039 0.000 0.991 46 S CA -0.665 57.495 58.200 -0.067 0.000 0.963 46 S CB -0.341 62.802 63.200 -0.094 0.000 0.865 46 S HN 0.286 nan 8.310 nan 0.000 0.488 47 M N 1.200 120.816 119.600 0.027 0.000 2.246 47 M HA 0.216 4.731 4.480 0.059 0.000 0.327 47 M C -0.262 176.027 176.300 -0.018 0.000 1.090 47 M CA 0.278 55.669 55.300 0.151 0.000 1.087 47 M CB -0.663 32.083 32.600 0.243 0.000 1.587 47 M HN -0.073 nan 8.290 nan 0.000 0.444 48 T N 3.843 118.381 114.554 -0.025 0.000 2.831 48 T HA 0.149 4.534 4.350 0.059 0.000 0.291 48 T C -2.247 172.301 174.700 -0.254 0.000 0.981 48 T CA -0.371 61.653 62.100 -0.127 0.000 1.174 48 T CB -0.579 68.245 68.868 -0.073 0.000 0.929 48 T HN 0.522 nan 8.240 nan 0.000 0.532 49 P HA -0.075 nan 4.420 nan 0.000 0.262 49 P C 0.300 177.120 177.300 -0.799 0.000 1.182 49 P CA 0.248 62.735 63.100 -1.021 0.000 0.761 49 P CB 0.128 30.696 31.700 -1.886 0.000 0.795 50 W N 0.179 121.496 121.300 0.028 0.000 2.062 50 W HA -0.174 4.520 4.660 0.058 0.000 0.257 50 W C -0.019 176.490 176.519 -0.017 0.000 1.024 50 W CA 0.271 57.624 57.345 0.015 0.000 0.471 50 W CB -2.240 27.229 29.460 0.016 0.000 2.039 50 W HN 0.364 nan 8.180 nan 0.000 1.321 51 D N 2.041 122.472 120.400 0.050 0.000 2.494 51 D HA 0.340 5.015 4.640 0.059 0.000 0.217 51 D C 1.435 177.689 176.300 -0.077 0.000 1.153 51 D CA 0.666 54.652 54.000 -0.023 0.000 0.954 51 D CB 0.587 41.349 40.800 -0.063 0.000 1.034 51 D HN -0.021 nan 8.370 nan 0.000 0.518 52 V N 1.822 121.696 119.914 -0.066 0.000 2.407 52 V HA -0.209 3.947 4.120 0.059 0.000 0.248 52 V C 1.695 177.666 176.094 -0.205 0.000 1.055 52 V CA 1.284 63.551 62.300 -0.056 0.000 1.049 52 V CB -0.619 31.240 31.823 0.060 0.000 0.662 52 V HN 0.196 nan 8.190 nan 0.000 0.455 53 E N 0.950 120.840 120.200 -0.516 0.000 2.110 53 E HA -0.177 4.208 4.350 0.059 0.000 0.193 53 E C 2.202 178.592 176.600 -0.350 0.000 0.988 53 E CA 1.628 57.605 56.400 -0.706 0.000 0.804 53 E CB -0.349 28.860 29.700 -0.818 0.000 0.745 53 E HN 0.873 nan 8.360 nan 0.000 0.458 54 E N 0.180 120.195 120.200 -0.309 0.000 2.047 54 E HA -0.128 4.258 4.350 0.059 0.000 0.191 54 E C 2.210 178.461 176.600 -0.582 0.000 0.987 54 E CA 1.151 57.314 56.400 -0.395 0.000 0.799 54 E CB -0.334 29.196 29.700 -0.283 0.000 0.752 54 E HN 0.290 nan 8.360 nan 0.000 0.449 55 G N 0.853 109.468 108.800 -0.308 0.000 2.440 55 G HA2 -0.309 3.686 3.960 0.059 0.000 0.218 55 G HA3 -0.309 3.686 3.960 0.059 0.000 0.218 55 G C 1.674 176.517 174.900 -0.095 0.000 1.154 55 G CA 1.091 46.098 45.100 -0.155 0.000 0.767 55 G HN 0.433 nan 8.290 nan 0.000 0.552 56 A N 0.724 123.517 122.820 -0.046 0.000 1.917 56 A HA -0.092 4.263 4.320 0.059 0.000 0.219 56 A C 2.418 180.008 177.584 0.010 0.000 1.182 56 A CA 1.808 53.882 52.037 0.061 0.000 0.633 56 A CB -0.471 18.676 19.000 0.245 0.000 0.819 56 A HN 0.365 nan 8.150 nan 0.000 0.448 57 R N -1.789 118.639 120.500 -0.119 0.000 2.105 57 R HA -0.153 4.222 4.340 0.059 0.000 0.239 57 R C 1.629 177.970 176.300 0.067 0.000 1.135 57 R CA 1.648 57.701 56.100 -0.079 0.000 0.967 57 R CB -0.379 29.814 30.300 -0.178 0.000 0.861 57 R HN 0.691 nan 8.270 nan 0.000 0.442 58 Y N -0.035 120.322 120.300 0.096 0.000 2.583 58 Y HA -0.010 4.575 4.550 0.058 0.000 0.293 58 Y C 1.876 177.834 175.900 0.097 0.000 1.157 58 Y CA 0.194 58.348 58.100 0.089 0.000 1.315 58 Y CB -0.249 38.238 38.460 0.044 0.000 1.021 58 Y HN 0.187 nan 8.280 nan 0.000 0.536 59 I N -5.713 114.992 120.570 0.226 0.000 4.471 59 I HA 0.145 4.350 4.170 0.059 0.000 0.326 59 I C 1.713 177.926 176.117 0.160 0.000 1.300 59 I CA 0.276 61.691 61.300 0.192 0.000 1.237 59 I CB -0.423 37.734 38.000 0.263 0.000 1.195 59 I HN -0.168 nan 8.210 nan 0.000 0.427 60 V N 2.021 122.026 119.914 0.153 0.000 2.407 60 V HA -0.211 3.944 4.120 0.059 0.000 0.248 60 V C 1.650 177.928 176.094 0.307 0.000 1.055 60 V CA 2.576 64.983 62.300 0.178 0.000 1.049 60 V CB -0.465 31.428 31.823 0.116 0.000 0.662 60 V HN 0.499 nan 8.190 nan 0.000 0.455 61 D N -1.142 119.419 120.400 0.269 0.000 2.358 61 D HA 0.121 4.796 4.640 0.059 0.000 0.224 61 D C 1.706 178.271 176.300 0.442 0.000 1.123 61 D CA 0.099 54.309 54.000 0.350 0.000 0.833 61 D CB 0.130 41.145 40.800 0.358 0.000 0.946 61 D HN 0.445 nan 8.370 nan 0.000 0.505 62 L N 0.496 121.865 121.223 0.245 0.000 2.072 62 L HA -0.043 4.332 4.340 0.059 0.000 0.205 62 L C -0.499 176.572 176.870 0.335 0.000 1.079 62 L CA 1.019 56.026 54.840 0.278 0.000 0.752 62 L CB -1.489 40.481 42.059 -0.149 0.000 0.906 62 L HN 0.014 nan 8.230 nan 0.000 0.436 63 P HA -0.236 nan 4.420 nan 0.000 0.216 63 P C 1.288 178.481 177.300 -0.180 0.000 1.157 63 P CA 1.600 64.418 63.100 -0.471 0.000 0.880 63 P CB -0.194 31.041 31.700 -0.775 0.000 0.791 64 R N -1.303 119.209 120.500 0.021 0.000 2.189 64 R HA -0.058 4.317 4.340 0.059 0.000 0.223 64 R C 1.564 177.828 176.300 -0.060 0.000 1.092 64 R CA 1.420 57.554 56.100 0.056 0.000 0.989 64 R CB -1.367 28.968 30.300 0.059 0.000 0.876 64 R HN 0.156 nan 8.270 nan 0.000 0.457 65 F N 0.052 120.158 119.950 0.259 0.000 2.710 65 F HA 0.263 4.825 4.527 0.058 0.000 0.298 65 F C 0.399 176.141 175.800 -0.097 0.000 1.137 65 F CA 0.141 58.210 58.000 0.115 0.000 1.444 65 F CB 0.105 39.167 39.000 0.103 0.000 1.111 65 F HN -0.157 nan 8.300 nan 0.000 0.580 66 F N 0.011 120.124 119.950 0.272 0.000 2.507 66 F HA 0.454 5.017 4.527 0.060 0.000 0.327 66 F C -2.130 173.796 175.800 0.211 0.000 1.068 66 F CA -3.079 55.063 58.000 0.237 0.000 0.965 66 F CB 0.751 39.942 39.000 0.319 0.000 1.192 66 F HN -0.392 nan 8.300 nan 0.000 0.476 67 P HA 0.015 nan 4.420 nan 0.000 0.266 67 P C -0.932 176.446 177.300 0.130 0.000 1.195 67 P CA -0.032 63.111 63.100 0.071 0.000 0.768 67 P CB 0.381 32.081 31.700 -0.001 0.000 0.838 68 E N 1.392 121.564 120.200 -0.046 0.000 2.481 68 E HA 0.234 4.619 4.350 0.059 0.000 0.263 68 E C 1.457 177.868 176.600 -0.315 0.000 0.992 68 E CA 1.773 57.936 56.400 -0.395 0.000 0.938 68 E CB -0.360 29.173 29.700 -0.279 0.000 0.933 68 E HN 0.750 nan 8.360 nan 0.000 0.453 69 G N 2.402 110.929 108.800 -0.455 0.000 2.194 69 G HA2 -0.282 3.714 3.960 0.059 0.000 0.236 69 G HA3 -0.282 3.714 3.960 0.059 0.000 0.236 69 G C 0.504 175.293 174.900 -0.185 0.000 0.987 69 G CA 0.092 45.046 45.100 -0.243 0.000 0.635 69 G HN 0.569 nan 8.290 nan 0.000 0.520 70 T N 0.843 115.301 114.554 -0.161 0.000 2.932 70 T HA 0.417 4.802 4.350 0.059 0.000 0.312 70 T C 0.426 174.896 174.700 -0.383 0.000 1.071 70 T CA 0.499 62.460 62.100 -0.232 0.000 1.128 70 T CB 1.963 70.708 68.868 -0.205 0.000 0.984 70 T HN 0.507 nan 8.240 nan 0.000 0.549 71 V N 4.075 123.684 119.914 -0.508 0.000 2.417 71 V HA 0.435 4.590 4.120 0.059 0.000 0.291 71 V C -0.685 175.004 176.094 -0.676 0.000 1.024 71 V CA -0.752 61.301 62.300 -0.412 0.000 0.861 71 V CB 1.133 32.830 31.823 -0.211 0.000 0.985 71 V HN 0.734 nan 8.190 nan 0.000 0.436 72 F N 3.414 123.172 119.950 -0.320 0.000 2.334 72 F HA 0.645 5.206 4.527 0.057 0.000 0.367 72 F C 0.673 176.382 175.800 -0.152 0.000 1.115 72 F CA -0.522 57.242 58.000 -0.393 0.000 1.116 72 F CB 1.340 39.769 39.000 -0.951 0.000 1.230 72 F HN 0.515 nan 8.300 nan 0.000 0.484 73 A N 2.842 125.710 122.820 0.079 0.000 2.391 73 A HA 0.587 4.942 4.320 0.059 0.000 0.316 73 A C 0.033 177.824 177.584 0.345 0.000 1.381 73 A CA -0.394 51.736 52.037 0.154 0.000 0.998 73 A CB -0.350 18.639 19.000 -0.018 0.000 1.147 73 A HN 0.679 nan 8.150 nan 0.000 0.545 74 T N -0.506 114.236 114.554 0.313 0.000 2.840 74 T HA 0.696 5.081 4.350 0.059 0.000 0.287 74 T C -0.574 174.284 174.700 0.262 0.000 0.991 74 T CA -0.521 61.761 62.100 0.303 0.000 0.964 74 T CB 1.560 70.613 68.868 0.309 0.000 0.954 74 T HN 0.715 nan 8.240 nan 0.000 0.438 75 T N 1.785 116.494 114.554 0.258 0.000 3.237 75 T HA 0.551 4.936 4.350 0.059 0.000 0.319 75 T C -1.343 173.489 174.700 0.219 0.000 1.037 75 T CA -0.355 61.895 62.100 0.249 0.000 1.048 75 T CB 1.738 70.841 68.868 0.393 0.000 1.081 75 T HN 0.925 nan 8.240 nan 0.000 0.455 76 T N 4.410 119.062 114.554 0.163 0.000 2.841 76 T HA 0.569 4.954 4.350 0.059 0.000 0.285 76 T C -1.424 173.418 174.700 0.237 0.000 0.991 76 T CA -0.356 61.864 62.100 0.199 0.000 0.966 76 T CB 0.790 69.734 68.868 0.127 0.000 0.962 76 T HN 0.664 nan 8.240 nan 0.000 0.438 77 Y N 7.079 127.557 120.300 0.297 0.000 2.553 77 Y HA 0.306 4.890 4.550 0.057 0.000 0.369 77 Y C -1.516 174.529 175.900 0.241 0.000 0.964 77 Y CA -2.217 56.046 58.100 0.272 0.000 1.156 77 Y CB 1.465 40.105 38.460 0.300 0.000 1.218 77 Y HN 0.584 nan 8.280 nan 0.000 0.630 78 P HA -0.154 nan 4.420 nan 0.000 0.222 78 P C 0.965 178.304 177.300 0.065 0.000 1.147 78 P CA 1.183 64.357 63.100 0.124 0.000 0.790 78 P CB 0.346 32.015 31.700 -0.051 0.000 0.780 79 A N -0.375 122.559 122.820 0.189 0.000 2.302 79 A HA 0.102 4.457 4.320 0.059 0.000 0.219 79 A C 1.067 178.688 177.584 0.061 0.000 1.243 79 A CA 0.043 52.159 52.037 0.133 0.000 0.856 79 A CB -1.376 17.727 19.000 0.171 0.000 0.893 79 A HN 0.171 nan 8.150 nan 0.000 0.491 80 T N -0.248 114.311 114.554 0.009 0.000 2.891 80 T HA 0.321 4.706 4.350 0.059 0.000 0.296 80 T C 1.463 175.668 174.700 -0.826 0.000 1.025 80 T CA 1.783 63.529 62.100 -0.589 0.000 1.149 80 T CB -0.047 68.677 68.868 -0.240 0.000 1.007 80 T HN 1.688 nan 8.240 nan 0.000 0.528 81 G N 3.100 110.858 108.800 -1.736 0.000 2.175 81 G HA2 -0.243 3.752 3.960 0.059 0.000 0.244 81 G HA3 -0.243 3.752 3.960 0.059 0.000 0.244 81 G C 0.356 175.051 174.900 -0.343 0.000 0.982 81 G CA 0.771 45.396 45.100 -0.792 0.000 0.641 81 G HN 1.345 nan 8.290 nan 0.000 0.527 82 T N -2.726 111.654 114.554 -0.291 0.000 2.893 82 T HA 0.593 4.978 4.350 0.059 0.000 0.279 82 T C 1.663 176.459 174.700 0.160 0.000 0.991 82 T CA 0.997 63.087 62.100 -0.017 0.000 0.950 82 T CB 1.185 70.056 68.868 0.005 0.000 1.223 82 T HN 0.889 nan 8.240 nan 0.000 0.585 83 T N -2.255 112.378 114.554 0.130 0.000 3.160 83 T HA 0.121 4.506 4.350 0.059 0.000 0.257 83 T C 0.986 175.783 174.700 0.163 0.000 1.147 83 T CA 0.251 62.434 62.100 0.139 0.000 1.064 83 T CB -0.750 68.169 68.868 0.086 0.000 0.949 83 T HN 0.732 nan 8.240 nan 0.000 0.526 84 T N 2.425 117.106 114.554 0.212 0.000 2.932 84 T HA 0.301 4.687 4.350 0.059 0.000 0.312 84 T C -0.184 174.684 174.700 0.279 0.000 1.071 84 T CA -0.367 61.874 62.100 0.235 0.000 1.128 84 T CB 0.163 69.197 68.868 0.278 0.000 0.984 84 T HN 0.209 nan 8.240 nan 0.000 0.549 85 R N 2.914 123.536 120.500 0.204 0.000 2.750 85 R HA 0.448 4.823 4.340 0.059 0.000 0.281 85 R C -0.028 176.383 176.300 0.186 0.000 0.972 85 R CA -0.698 55.499 56.100 0.162 0.000 0.912 85 R CB 1.873 32.220 30.300 0.079 0.000 1.187 85 R HN 0.694 nan 8.270 nan 0.000 0.464 86 S N 0.227 116.051 115.700 0.208 0.000 2.580 86 S HA 0.120 4.626 4.470 0.059 0.000 0.266 86 S C -0.010 174.648 174.600 0.098 0.000 1.354 86 S CA -0.498 57.807 58.200 0.175 0.000 1.008 86 S CB 0.883 64.207 63.200 0.207 0.000 0.898 86 S HN 0.378 nan 8.310 nan 0.000 0.555 87 V N 0.793 120.748 119.914 0.068 0.000 2.513 87 V HA 0.789 4.944 4.120 0.059 0.000 0.299 87 V C -0.430 175.716 176.094 0.086 0.000 1.035 87 V CA -0.644 61.687 62.300 0.051 0.000 0.889 87 V CB 1.181 32.991 31.823 -0.021 0.000 0.988 87 V HN 0.967 nan 8.190 nan 0.000 0.440 88 A N 6.393 129.289 122.820 0.127 0.000 2.318 88 A HA 0.826 5.181 4.320 0.059 0.000 0.317 88 A C -0.682 177.022 177.584 0.200 0.000 1.159 88 A CA -0.222 51.918 52.037 0.172 0.000 0.799 88 A CB 1.452 20.563 19.000 0.184 0.000 1.194 88 A HN 1.849 nan 8.150 nan 0.000 0.479 89 V N 0.361 120.387 119.914 0.187 0.000 2.735 89 V HA 0.768 4.924 4.120 0.059 0.000 0.310 89 V C -0.257 175.992 176.094 0.260 0.000 1.061 89 V CA -1.033 61.370 62.300 0.171 0.000 0.913 89 V CB 1.650 33.476 31.823 0.006 0.000 1.005 89 V HN 0.968 nan 8.190 nan 0.000 0.428 90 R N 4.486 125.154 120.500 0.279 0.000 2.255 90 R HA 0.649 5.025 4.340 0.059 0.000 0.326 90 R C -0.004 176.471 176.300 0.292 0.000 0.986 90 R CA -0.670 55.596 56.100 0.275 0.000 0.847 90 R CB 1.141 31.583 30.300 0.235 0.000 1.111 90 R HN 0.989 nan 8.270 nan 0.000 0.452 91 I N 0.995 121.754 120.570 0.317 0.000 3.079 91 I HA 0.203 4.409 4.170 0.059 0.000 0.295 91 I C 0.718 176.995 176.117 0.267 0.000 1.094 91 I CA -0.599 60.878 61.300 0.296 0.000 1.295 91 I CB 1.068 39.225 38.000 0.261 0.000 1.443 91 I HN 0.677 nan 8.210 nan 0.000 0.607 92 K N 1.531 122.076 120.400 0.242 0.000 2.218 92 K HA 0.167 4.522 4.320 0.059 0.000 0.222 92 K C 0.539 177.283 176.600 0.240 0.000 1.030 92 K CA -0.025 56.378 56.287 0.194 0.000 0.946 92 K CB 0.079 32.656 32.500 0.127 0.000 1.000 92 K HN 0.720 nan 8.250 nan 0.000 0.461 93 Q N 0.088 120.036 119.800 0.246 0.000 2.286 93 Q HA 0.198 4.574 4.340 0.059 0.000 0.257 93 Q C 0.346 176.593 176.000 0.411 0.000 0.941 93 Q CA -0.242 55.733 55.803 0.286 0.000 0.912 93 Q CB 1.736 30.591 28.738 0.195 0.000 1.192 93 Q HN 0.518 nan 8.270 nan 0.000 0.410 94 A N 3.469 126.563 122.820 0.458 0.000 1.969 94 A HA 0.237 4.592 4.320 0.059 0.000 0.218 94 A C 0.619 178.479 177.584 0.460 0.000 1.169 94 A CA 0.947 53.252 52.037 0.447 0.000 0.635 94 A CB -0.364 18.961 19.000 0.542 0.000 0.810 94 A HN 1.112 nan 8.150 nan 0.000 0.445 95 A N -1.256 121.760 122.820 0.328 0.000 2.434 95 A HA -0.060 4.295 4.320 0.059 0.000 0.686 95 A C 0.023 177.440 177.584 -0.278 0.000 0.139 95 A CA 0.609 52.636 52.037 -0.017 0.000 0.029 95 A CB -1.537 17.426 19.000 -0.062 0.000 3.971 95 A HN 0.578 nan 8.150 nan 0.000 0.548 96 K N 0.592 120.599 120.400 -0.654 0.000 2.159 96 K HA 0.525 4.880 4.320 0.059 0.000 0.242 96 K C 1.045 177.469 176.600 -0.293 0.000 1.043 96 K CA 0.719 56.603 56.287 -0.672 0.000 0.856 96 K CB 0.389 32.428 32.500 -0.770 0.000 1.072 96 K HN 1.726 nan 8.250 nan 0.000 0.514 97 G N -1.816 106.859 108.800 -0.207 0.000 2.490 97 G HA2 0.517 4.512 3.960 0.059 0.000 0.308 97 G HA3 0.517 4.512 3.960 0.059 0.000 0.308 97 G C -0.621 174.258 174.900 -0.034 0.000 1.286 97 G CA -0.148 44.908 45.100 -0.073 0.000 0.825 97 G HN 0.858 nan 8.290 nan 0.000 0.479 98 G N -1.711 107.103 108.800 0.023 0.000 2.728 98 G HA2 0.341 4.336 3.960 0.059 0.000 0.294 98 G HA3 0.341 4.336 3.960 0.059 0.000 0.294 98 G C 1.222 176.086 174.900 -0.060 0.000 1.342 98 G CA 0.961 46.075 45.100 0.024 0.000 0.866 98 G HN 2.146 nan 8.290 nan 0.000 0.534 99 A N -0.980 121.813 122.820 -0.044 0.000 1.978 99 A HA -0.012 4.344 4.320 0.059 0.000 0.220 99 A C 2.463 179.980 177.584 -0.111 0.000 1.170 99 A CA 2.553 54.539 52.037 -0.084 0.000 0.636 99 A CB -0.288 18.732 19.000 0.033 0.000 0.810 99 A HN 0.604 nan 8.150 nan 0.000 0.448 100 R N -1.479 118.984 120.500 -0.061 0.000 2.075 100 R HA 0.154 4.529 4.340 0.059 0.000 0.220 100 R C 0.914 177.149 176.300 -0.110 0.000 1.118 100 R CA 1.007 57.064 56.100 -0.071 0.000 0.986 100 R CB -0.923 29.360 30.300 -0.028 0.000 0.884 100 R HN 0.965 nan 8.270 nan 0.000 0.439 101 G N 2.512 111.244 108.800 -0.113 0.000 2.980 101 G HA2 -0.167 3.828 3.960 0.059 0.000 0.255 101 G HA3 -0.167 3.828 3.960 0.059 0.000 0.255 101 G C -0.578 174.208 174.900 -0.189 0.000 1.020 101 G CA 0.236 45.244 45.100 -0.154 0.000 1.230 101 G HN 0.383 nan 8.290 nan 0.000 0.580 102 Q N -0.324 119.358 119.800 -0.195 0.000 2.495 102 Q HA 0.715 5.090 4.340 0.059 0.000 0.287 102 Q C -0.302 175.553 176.000 -0.241 0.000 1.078 102 Q CA -1.530 54.156 55.803 -0.194 0.000 0.793 102 Q CB 1.719 30.427 28.738 -0.050 0.000 1.459 102 Q HN 0.371 nan 8.270 nan 0.000 0.422 103 W N 0.610 121.899 121.300 -0.017 0.000 2.137 103 W HA 0.488 5.182 4.660 0.057 0.000 0.344 103 W C 0.241 176.737 176.519 -0.038 0.000 1.286 103 W CA -0.343 56.987 57.345 -0.026 0.000 1.240 103 W CB 0.838 30.305 29.460 0.012 0.000 1.141 103 W HN 0.717 nan 8.180 nan 0.000 0.579 104 A N 2.231 125.199 122.820 0.248 0.000 2.303 104 A HA 0.883 5.238 4.320 0.059 0.000 0.317 104 A C 0.291 178.031 177.584 0.260 0.000 1.149 104 A CA 0.318 52.431 52.037 0.127 0.000 0.822 104 A CB 0.621 19.483 19.000 -0.230 0.000 1.131 104 A HN 1.272 nan 8.150 nan 0.000 0.493 105 G N -0.006 108.927 108.800 0.222 0.000 2.371 105 G HA2 0.434 4.429 3.960 0.059 0.000 0.663 105 G HA3 0.434 4.429 3.960 0.059 0.000 0.663 105 G C -0.135 174.768 174.900 0.005 0.000 1.311 105 G CA -0.227 44.962 45.100 0.149 0.000 0.985 105 G HN 1.930 nan 8.290 nan 0.000 0.566 106 S N -0.122 115.536 115.700 -0.070 0.000 2.608 106 S HA 0.711 5.216 4.470 0.059 0.000 0.261 106 S C 1.747 176.276 174.600 -0.119 0.000 1.314 106 S CA 0.960 59.120 58.200 -0.066 0.000 0.992 106 S CB 0.959 64.126 63.200 -0.053 0.000 0.935 106 S HN 2.859 nan 8.310 nan 0.000 0.564 107 G N 1.227 109.985 108.800 -0.070 0.000 2.611 107 G HA2 -0.150 3.845 3.960 0.059 0.000 0.301 107 G HA3 -0.150 3.845 3.960 0.059 0.000 0.301 107 G C 0.859 175.735 174.900 -0.040 0.000 1.233 107 G CA 0.719 45.781 45.100 -0.062 0.000 0.993 107 G HN 1.902 nan 8.290 nan 0.000 0.553 108 A N 0.529 123.324 122.820 -0.040 0.000 2.251 108 A HA 0.634 4.990 4.320 0.059 0.000 0.209 108 A C 1.931 179.545 177.584 0.050 0.000 1.187 108 A CA 1.705 53.750 52.037 0.014 0.000 0.823 108 A CB -0.804 18.212 19.000 0.028 0.000 0.846 108 A HN 2.902 nan 8.150 nan 0.000 0.486 109 G N -1.606 107.167 108.800 -0.045 0.000 2.663 109 G HA2 -0.021 3.975 3.960 0.059 0.000 0.686 109 G HA3 -0.021 3.975 3.960 0.059 0.000 0.686 109 G C -0.608 174.202 174.900 -0.151 0.000 1.288 109 G CA -0.731 44.353 45.100 -0.026 0.000 0.836 109 G HN 0.373 nan 8.290 nan 0.000 0.584 110 F N 1.648 121.597 119.950 -0.003 0.000 2.405 110 F HA 0.360 4.922 4.527 0.059 0.000 0.358 110 F C 1.209 176.685 175.800 -0.539 0.000 1.151 110 F CA -0.054 57.849 58.000 -0.162 0.000 1.161 110 F CB 1.217 40.164 39.000 -0.088 0.000 1.245 110 F HN 0.539 nan 8.300 nan 0.000 0.545 111 E N 4.932 124.717 120.200 -0.691 0.000 2.417 111 E HA 0.039 4.424 4.350 0.059 0.000 0.261 111 E C -0.283 175.781 176.600 -0.893 0.000 1.000 111 E CA -0.365 55.129 56.400 -1.511 0.000 0.919 111 E CB 0.518 29.729 29.700 -0.816 0.000 0.955 111 E HN 0.402 nan 8.360 nan 0.000 0.455 112 R N 2.382 122.199 120.500 -1.139 0.000 2.393 112 R HA 0.402 4.777 4.340 0.059 0.000 0.310 112 R C -0.189 176.049 176.300 -0.104 0.000 0.968 112 R CA -0.602 55.310 56.100 -0.313 0.000 0.867 112 R CB 1.433 31.768 30.300 0.058 0.000 1.124 112 R HN 0.560 nan 8.270 nan 0.000 0.450 113 A N 2.661 125.471 122.820 -0.017 0.000 2.429 113 A HA 0.101 4.457 4.320 0.059 0.000 0.242 113 A C 0.218 177.882 177.584 0.133 0.000 1.088 113 A CA -0.128 51.932 52.037 0.038 0.000 0.784 113 A CB 0.223 19.224 19.000 0.000 0.000 1.038 113 A HN 0.671 nan 8.150 nan 0.000 0.501 114 E N -0.441 119.838 120.200 0.132 0.000 2.374 114 E HA 0.387 4.772 4.350 0.059 0.000 0.260 114 E C 0.986 177.663 176.600 0.129 0.000 1.101 114 E CA 0.645 57.144 56.400 0.165 0.000 0.907 114 E CB 0.407 30.190 29.700 0.137 0.000 1.014 114 E HN 1.314 nan 8.360 nan 0.000 0.427 115 G N 1.421 110.318 108.800 0.162 0.000 2.225 115 G HA2 -0.303 3.692 3.960 0.059 0.000 0.267 115 G HA3 -0.303 3.692 3.960 0.059 0.000 0.267 115 G C 0.592 175.539 174.900 0.079 0.000 1.024 115 G CA 0.677 45.856 45.100 0.132 0.000 0.784 115 G HN 0.383 nan 8.290 nan 0.000 0.507 116 S N -1.295 114.440 115.700 0.057 0.000 2.539 116 S HA 0.447 4.952 4.470 0.059 0.000 0.221 116 S C -0.083 174.157 174.600 -0.599 0.000 0.987 116 S CA 0.015 58.056 58.200 -0.265 0.000 0.929 116 S CB 0.317 63.291 63.200 -0.377 0.000 0.832 116 S HN 0.512 nan 8.310 nan 0.000 0.492 117 Y N 0.049 120.444 120.300 0.157 0.000 2.492 117 Y HA 0.588 5.173 4.550 0.058 0.000 0.346 117 Y C -0.430 175.601 175.900 0.218 0.000 0.997 117 Y CA -1.039 57.177 58.100 0.194 0.000 1.025 117 Y CB 1.156 39.812 38.460 0.326 0.000 1.263 117 Y HN -0.078 nan 8.280 nan 0.000 0.454 118 I N 2.717 123.470 120.570 0.304 0.000 2.474 118 I HA 0.380 4.585 4.170 0.059 0.000 0.294 118 I C -1.265 175.026 176.117 0.290 0.000 1.005 118 I CA -0.830 60.636 61.300 0.276 0.000 1.113 118 I CB 1.624 39.716 38.000 0.153 0.000 1.289 118 I HN 0.544 nan 8.210 nan 0.000 0.436 119 Y N 5.946 126.380 120.300 0.224 0.000 2.409 119 Y HA 0.639 5.222 4.550 0.056 0.000 0.339 119 Y C -0.263 175.718 175.900 0.135 0.000 1.033 119 Y CA -0.702 57.522 58.100 0.206 0.000 1.094 119 Y CB 2.248 40.784 38.460 0.126 0.000 1.210 119 Y HN 0.367 nan 8.280 nan 0.000 0.456 120 I N 2.644 123.374 120.570 0.268 0.000 2.533 120 I HA 0.868 5.073 4.170 0.059 0.000 0.290 120 I C -1.467 174.765 176.117 0.192 0.000 1.056 120 I CA -0.373 61.040 61.300 0.187 0.000 1.057 120 I CB 1.111 39.185 38.000 0.123 0.000 1.240 120 I HN 0.719 nan 8.210 nan 0.000 0.423 121 A N 7.781 130.690 122.820 0.149 0.000 2.610 121 A HA 0.811 5.166 4.320 0.059 0.000 0.291 121 A C -3.014 174.582 177.584 0.019 0.000 1.086 121 A CA -1.227 50.876 52.037 0.109 0.000 0.677 121 A CB 1.619 20.679 19.000 0.099 0.000 1.278 121 A HN 0.415 nan 8.150 nan 0.000 0.414 122 P HA 0.024 nan 4.420 nan 0.000 0.268 122 P C -0.573 176.629 177.300 -0.165 0.000 1.208 122 P CA 0.065 62.899 63.100 -0.443 0.000 0.777 122 P CB 0.387 31.427 31.700 -1.099 0.000 0.875 123 N N 2.657 121.310 118.700 -0.078 0.000 3.124 123 N HA -0.010 4.765 4.740 0.059 0.000 0.284 123 N C 0.098 175.586 175.510 -0.036 0.000 1.209 123 N CA -0.205 52.821 53.050 -0.040 0.000 1.149 123 N CB -1.236 37.248 38.487 -0.005 0.000 1.434 123 N HN 0.276 nan 8.380 nan 0.000 0.529 124 N N 0.549 119.220 118.700 -0.049 0.000 2.240 124 N HA 0.191 4.966 4.740 0.059 0.000 0.240 124 N C 0.857 176.395 175.510 0.047 0.000 1.277 124 N CA 0.123 53.169 53.050 -0.006 0.000 0.873 124 N CB 0.108 38.579 38.487 -0.028 0.000 1.222 124 N HN 0.239 nan 8.380 nan 0.000 0.507 125 G N 0.545 109.359 108.800 0.023 0.000 2.175 125 G HA2 -0.309 3.686 3.960 0.059 0.000 0.244 125 G HA3 -0.309 3.686 3.960 0.059 0.000 0.244 125 G C 0.648 175.629 174.900 0.134 0.000 0.982 125 G CA 0.327 45.458 45.100 0.052 0.000 0.641 125 G HN 0.350 nan 8.290 nan 0.000 0.527 126 L N 0.552 121.841 121.223 0.111 0.000 2.187 126 L HA 0.233 4.608 4.340 0.059 0.000 0.213 126 L C 2.258 179.173 176.870 0.075 0.000 1.100 126 L CA 2.170 57.094 54.840 0.140 0.000 0.765 126 L CB -0.186 41.919 42.059 0.078 0.000 0.904 126 L HN 0.422 nan 8.230 nan 0.000 0.437 127 L N -1.462 119.736 121.223 -0.042 0.000 2.611 127 L HA 0.023 4.398 4.340 0.059 0.000 0.229 127 L C 1.873 178.608 176.870 -0.225 0.000 1.137 127 L CA 0.090 54.839 54.840 -0.152 0.000 0.901 127 L CB -0.784 41.164 42.059 -0.185 0.000 1.098 127 L HN 0.188 nan 8.230 nan 0.000 0.456 128 T N -0.103 114.272 114.554 -0.299 0.000 2.607 128 T HA -0.235 4.150 4.350 0.059 0.000 0.267 128 T C 2.030 176.516 174.700 -0.355 0.000 1.049 128 T CA 2.457 64.256 62.100 -0.502 0.000 1.162 128 T CB -0.275 67.850 68.868 -1.239 0.000 0.863 128 T HN 0.560 nan 8.240 nan 0.000 0.424 129 T N 0.491 114.885 114.554 -0.266 0.000 2.904 129 T HA 0.001 4.386 4.350 0.059 0.000 0.267 129 T C 2.059 176.698 174.700 -0.102 0.000 1.059 129 T CA 0.745 62.765 62.100 -0.133 0.000 1.137 129 T CB -0.888 67.976 68.868 -0.008 0.000 0.879 129 T HN 0.174 nan 8.240 nan 0.000 0.467 130 V N 2.058 121.900 119.914 -0.120 0.000 2.282 130 V HA -0.169 3.986 4.120 0.059 0.000 0.249 130 V C 2.743 178.820 176.094 -0.029 0.000 1.057 130 V CA 1.939 64.173 62.300 -0.109 0.000 1.032 130 V CB -0.735 30.741 31.823 -0.579 0.000 0.645 130 V HN 0.497 nan 8.190 nan 0.000 0.447 131 L N -0.462 120.693 121.223 -0.114 0.000 2.109 131 L HA -0.131 4.245 4.340 0.059 0.000 0.207 131 L C 2.559 179.432 176.870 0.005 0.000 1.086 131 L CA 1.739 56.565 54.840 -0.023 0.000 0.760 131 L CB -0.645 41.359 42.059 -0.093 0.000 0.910 131 L HN 0.446 nan 8.230 nan 0.000 0.437 132 E N 0.902 121.059 120.200 -0.072 0.000 2.051 132 E HA -0.240 4.145 4.350 0.059 0.000 0.192 132 E C 1.839 178.380 176.600 -0.099 0.000 0.991 132 E CA 1.498 57.849 56.400 -0.082 0.000 0.799 132 E CB 0.126 29.754 29.700 -0.120 0.000 0.748 132 E HN 0.542 nan 8.360 nan 0.000 0.449 133 E N -1.199 118.907 120.200 -0.156 0.000 2.250 133 E HA -0.043 4.343 4.350 0.059 0.000 0.192 133 E C 1.914 178.297 176.600 -0.363 0.000 0.986 133 E CA 0.409 56.634 56.400 -0.292 0.000 0.849 133 E CB 0.205 29.665 29.700 -0.399 0.000 0.797 133 E HN 0.431 nan 8.360 nan 0.000 0.482 134 H N -0.520 118.537 119.070 -0.022 0.000 2.604 134 H HA 0.209 4.800 4.556 0.058 0.000 0.273 134 H C 1.172 176.534 175.328 0.057 0.000 0.971 134 H CA 0.832 56.895 56.048 0.025 0.000 1.249 134 H CB 0.944 30.726 29.762 0.033 0.000 1.449 134 H HN 0.168 nan 8.280 nan 0.000 0.512 135 G N 1.106 110.001 108.800 0.158 0.000 2.828 135 G HA2 -0.218 3.777 3.960 0.059 0.000 0.463 135 G HA3 -0.218 3.777 3.960 0.059 0.000 0.463 135 G C -0.804 174.257 174.900 0.270 0.000 1.394 135 G CA -0.085 45.109 45.100 0.157 0.000 0.862 135 G HN 0.572 nan 8.290 nan 0.000 0.540 136 Y N -2.941 117.383 120.300 0.040 0.000 2.597 136 Y HA 0.768 5.348 4.550 0.052 0.000 0.340 136 Y C 0.582 176.506 175.900 0.040 0.000 1.097 136 Y CA -1.268 56.861 58.100 0.049 0.000 1.037 136 Y CB 0.960 39.434 38.460 0.024 0.000 1.305 136 Y HN 0.474 nan 8.280 nan 0.000 0.463 137 L N 0.755 122.038 121.223 0.101 0.000 2.425 137 L HA 0.319 4.694 4.340 0.059 0.000 0.215 137 L C -0.197 176.684 176.870 0.017 0.000 1.065 137 L CA 0.487 55.333 54.840 0.010 0.000 0.842 137 L CB 0.363 42.472 42.059 0.083 0.000 1.033 137 L HN 0.867 nan 8.230 nan 0.000 0.474 138 E N -0.515 119.788 120.200 0.172 0.000 2.388 138 E HA 0.701 5.086 4.350 0.059 0.000 0.280 138 E C -1.475 175.193 176.600 0.114 0.000 1.019 138 E CA -0.980 55.465 56.400 0.077 0.000 0.806 138 E CB 2.230 32.000 29.700 0.117 0.000 1.246 138 E HN -0.086 nan 8.360 nan 0.000 0.443 139 A N 1.517 124.177 122.820 -0.267 0.000 2.488 139 A HA 0.673 5.028 4.320 0.059 0.000 0.295 139 A C -2.083 175.183 177.584 -0.531 0.000 1.045 139 A CA -0.635 51.269 52.037 -0.223 0.000 0.703 139 A CB 0.979 19.872 19.000 -0.179 0.000 1.271 139 A HN 0.520 nan 8.150 nan 0.000 0.400 140 Y N 0.169 120.501 120.300 0.052 0.000 2.512 140 Y HA 0.532 5.089 4.550 0.012 0.000 0.348 140 Y C 0.268 176.186 175.900 0.030 0.000 0.990 140 Y CA -0.619 57.510 58.100 0.047 0.000 1.033 140 Y CB 1.891 40.390 38.460 0.065 0.000 1.259 140 Y HN 0.795 nan 8.280 nan 0.000 0.461 141 E N 1.436 121.741 120.200 0.174 0.000 2.313 141 E HA 0.385 4.771 4.350 0.059 0.000 0.276 141 E C -1.254 175.414 176.600 0.112 0.000 1.031 141 E CA -0.435 56.031 56.400 0.109 0.000 0.857 141 E CB 0.945 30.691 29.700 0.075 0.000 1.040 141 E HN 0.479 nan 8.360 nan 0.000 0.408 142 V N 5.361 125.321 119.914 0.077 0.000 2.322 142 V HA 0.094 4.249 4.120 0.059 0.000 0.258 142 V C 0.958 177.048 176.094 -0.006 0.000 1.074 142 V CA 0.248 62.568 62.300 0.034 0.000 0.909 142 V CB 0.278 32.115 31.823 0.025 0.000 1.090 142 V HN 0.904 nan 8.190 nan 0.000 0.486 143 T N -0.742 113.806 114.554 -0.010 0.000 2.954 143 T HA 0.109 4.494 4.350 0.059 0.000 0.252 143 T C 0.990 175.657 174.700 -0.055 0.000 0.983 143 T CA 0.351 62.435 62.100 -0.026 0.000 0.941 143 T CB 0.390 69.262 68.868 0.006 0.000 1.141 143 T HN 0.480 nan 8.240 nan 0.000 0.500 144 S N 3.741 119.400 115.700 -0.068 0.000 2.533 144 S HA 0.215 4.720 4.470 0.059 0.000 0.282 144 S C -1.297 173.213 174.600 -0.149 0.000 1.304 144 S CA -1.236 56.915 58.200 -0.083 0.000 1.063 144 S CB 0.900 64.069 63.200 -0.053 0.000 0.881 144 S HN 0.142 nan 8.310 nan 0.000 0.493 145 P HA -0.049 nan 4.420 nan 0.000 0.231 145 P C 0.480 177.664 177.300 -0.194 0.000 1.158 145 P CA 0.884 63.905 63.100 -0.130 0.000 0.763 145 P CB 0.058 31.712 31.700 -0.077 0.000 0.805 146 K N -0.082 120.168 120.400 -0.250 0.000 2.217 146 K HA -0.008 4.347 4.320 0.059 0.000 0.202 146 K C 1.750 177.842 176.600 -0.846 0.000 1.051 146 K CA 1.403 57.458 56.287 -0.387 0.000 0.952 146 K CB -0.075 32.289 32.500 -0.226 0.000 0.736 146 K HN 0.179 nan 8.250 nan 0.000 0.453 147 V N -1.674 117.766 119.914 -0.791 0.000 3.604 147 V HA 0.289 4.445 4.120 0.059 0.000 0.277 147 V C 0.487 176.354 176.094 -0.378 0.000 1.399 147 V CA -0.513 61.266 62.300 -0.867 0.000 1.034 147 V CB -0.391 30.906 31.823 -0.876 0.000 0.824 147 V HN 0.155 nan 8.190 nan 0.000 0.439 148 I N -2.872 117.525 120.570 -0.288 0.000 3.002 148 I HA 0.806 5.011 4.170 0.059 0.000 0.310 148 I C -3.020 173.000 176.117 -0.162 0.000 1.087 148 I CA -2.840 58.340 61.300 -0.199 0.000 1.017 148 I CB 1.814 39.693 38.000 -0.201 0.000 1.226 148 I HN -0.194 nan 8.210 nan 0.000 0.443 149 P HA 0.180 nan 4.420 nan 0.000 0.271 149 P C -0.282 176.962 177.300 -0.093 0.000 1.218 149 P CA -0.026 63.013 63.100 -0.102 0.000 0.780 149 P CB 0.674 32.320 31.700 -0.090 0.000 0.901 150 E N 0.606 120.767 120.200 -0.065 0.000 2.208 150 E HA -0.138 4.247 4.350 0.059 0.000 0.193 150 E C 0.255 176.837 176.600 -0.030 0.000 0.988 150 E CA 1.024 57.396 56.400 -0.047 0.000 0.828 150 E CB 0.052 29.731 29.700 -0.035 0.000 0.763 150 E HN 0.515 nan 8.360 nan 0.000 0.478 151 Q N 1.085 120.871 119.800 -0.023 0.000 2.788 151 Q HA 0.190 4.565 4.340 0.059 0.000 0.261 151 Q C -2.461 173.541 176.000 0.004 0.000 1.029 151 Q CA -1.814 53.989 55.803 -0.001 0.000 0.848 151 Q CB 1.383 30.124 28.738 0.006 0.000 1.185 151 Q HN 0.045 nan 8.270 nan 0.000 0.482 152 P HA -0.025 nan 4.420 nan 0.000 0.271 152 P C -0.277 177.095 177.300 0.120 0.000 1.216 152 P CA -0.244 62.864 63.100 0.014 0.000 0.771 152 P CB 0.899 32.546 31.700 -0.089 0.000 0.864 153 E N 5.038 125.310 120.200 0.119 0.000 2.606 153 E HA -0.031 4.354 4.350 0.059 0.000 0.248 153 E C -1.610 175.124 176.600 0.223 0.000 1.005 153 E CA -1.111 55.384 56.400 0.160 0.000 0.946 153 E CB -0.065 29.751 29.700 0.193 0.000 0.928 153 E HN 0.292 nan 8.360 nan 0.000 0.494 154 P HA -0.175 nan 4.420 nan 0.000 0.216 154 P C 0.716 177.972 177.300 -0.074 0.000 1.153 154 P CA 1.879 64.991 63.100 0.020 0.000 0.858 154 P CB 0.118 31.814 31.700 -0.006 0.000 0.789 155 T N -5.981 108.589 114.554 0.027 0.000 3.144 155 T HA 0.116 4.501 4.350 0.059 0.000 0.249 155 T C 0.367 175.146 174.700 0.131 0.000 1.089 155 T CA 0.030 62.138 62.100 0.014 0.000 0.989 155 T CB -0.638 68.226 68.868 -0.006 0.000 0.992 155 T HN -0.129 nan 8.240 nan 0.000 0.540 156 F N 1.322 121.307 119.950 0.058 0.000 2.619 156 F HA 0.450 5.013 4.527 0.060 0.000 0.382 156 F C -0.088 175.798 175.800 0.144 0.000 1.466 156 F CA -2.771 55.290 58.000 0.101 0.000 1.137 156 F CB -0.067 38.984 39.000 0.085 0.000 1.205 156 F HN 0.000 nan 8.300 nan 0.000 0.525 157 Y N -0.241 120.068 120.300 0.015 0.000 2.403 157 Y HA -0.141 4.445 4.550 0.060 0.000 0.291 157 Y C 2.505 178.270 175.900 -0.225 0.000 1.143 157 Y CA 1.090 58.964 58.100 -0.378 0.000 1.257 157 Y CB -0.831 36.971 38.460 -1.097 0.000 0.984 157 Y HN 0.106 nan 8.280 nan 0.000 0.550 158 S N -0.559 115.348 115.700 0.344 0.000 2.383 158 S HA -0.207 4.299 4.470 0.059 0.000 0.229 158 S C 2.202 176.908 174.600 0.177 0.000 1.030 158 S CA 1.348 59.826 58.200 0.464 0.000 1.002 158 S CB -0.088 63.485 63.200 0.621 0.000 0.829 158 S HN 0.451 nan 8.310 nan 0.000 0.467 159 R N 0.906 121.280 120.500 -0.210 0.000 2.052 159 R HA -0.016 4.360 4.340 0.059 0.000 0.226 159 R C 2.002 178.119 176.300 -0.304 0.000 1.145 159 R CA 1.140 56.926 56.100 -0.523 0.000 0.952 159 R CB -0.089 29.401 30.300 -1.350 0.000 0.847 159 R HN 0.235 nan 8.270 nan 0.000 0.431 160 E N 0.045 120.087 120.200 -0.263 0.000 2.106 160 E HA -0.138 4.247 4.350 0.059 0.000 0.192 160 E C 1.566 178.025 176.600 -0.236 0.000 0.984 160 E CA 1.057 57.316 56.400 -0.235 0.000 0.806 160 E CB 0.129 29.686 29.700 -0.239 0.000 0.750 160 E HN 0.360 nan 8.360 nan 0.000 0.458 161 M N -0.409 119.058 119.600 -0.221 0.000 2.313 161 M HA 0.143 4.658 4.480 0.059 0.000 0.273 161 M C 1.346 177.673 176.300 0.046 0.000 1.049 161 M CA 0.025 55.228 55.300 -0.162 0.000 1.004 161 M CB 1.022 33.444 32.600 -0.297 0.000 1.461 161 M HN -0.110 nan 8.290 nan 0.000 0.514 162 V N -1.265 118.681 119.914 0.052 0.000 3.658 162 V HA 0.313 4.468 4.120 0.059 0.000 0.197 162 V C 2.161 178.233 176.094 -0.037 0.000 1.295 162 V CA 0.931 63.290 62.300 0.099 0.000 1.298 162 V CB -0.774 31.202 31.823 0.256 0.000 1.347 162 V HN 0.237 nan 8.190 nan 0.000 0.548 163 A N 0.602 123.353 122.820 -0.114 0.000 1.865 163 A HA -0.183 4.172 4.320 0.059 0.000 0.217 163 A C 2.098 179.533 177.584 -0.249 0.000 1.191 163 A CA 2.375 54.228 52.037 -0.306 0.000 0.623 163 A CB -0.681 18.086 19.000 -0.388 0.000 0.826 163 A HN 0.483 nan 8.150 nan 0.000 0.444 164 I N 0.453 120.908 120.570 -0.192 0.000 2.069 164 I HA -0.200 4.005 4.170 0.059 0.000 0.237 164 I C -0.386 175.700 176.117 -0.052 0.000 1.053 164 I CA 2.016 63.234 61.300 -0.136 0.000 1.311 164 I CB -1.111 36.822 38.000 -0.111 0.000 1.030 164 I HN 0.280 nan 8.210 nan 0.000 0.398 165 P HA -0.146 nan 4.420 nan 0.000 0.220 165 P C 1.717 178.995 177.300 -0.036 0.000 1.148 165 P CA 1.923 64.997 63.100 -0.043 0.000 0.803 165 P CB -0.220 31.427 31.700 -0.089 0.000 0.782 166 S N 0.408 116.063 115.700 -0.074 0.000 2.383 166 S HA -0.146 4.360 4.470 0.059 0.000 0.229 166 S C 2.206 176.729 174.600 -0.129 0.000 1.030 166 S CA 1.358 59.502 58.200 -0.095 0.000 1.002 166 S CB -1.381 61.737 63.200 -0.137 0.000 0.829 166 S HN 0.149 nan 8.310 nan 0.000 0.467 167 A N 1.813 124.523 122.820 -0.184 0.000 1.930 167 A HA -0.056 4.300 4.320 0.059 0.000 0.217 167 A C 2.175 179.635 177.584 -0.206 0.000 1.175 167 A CA 1.287 53.181 52.037 -0.239 0.000 0.627 167 A CB -1.087 17.721 19.000 -0.321 0.000 0.815 167 A HN 0.720 nan 8.150 nan 0.000 0.443 168 H N -0.105 118.885 119.070 -0.133 0.000 2.353 168 H HA -0.069 4.523 4.556 0.061 0.000 0.300 168 H C 2.097 177.437 175.328 0.020 0.000 1.090 168 H CA 1.775 57.769 56.048 -0.091 0.000 1.327 168 H CB -0.292 29.310 29.762 -0.266 0.000 1.383 168 H HN 0.410 nan 8.280 nan 0.000 0.508 169 L N 0.218 121.511 121.223 0.117 0.000 2.046 169 L HA -0.156 4.220 4.340 0.059 0.000 0.208 169 L C 2.939 179.832 176.870 0.038 0.000 1.077 169 L CA 0.991 55.897 54.840 0.111 0.000 0.747 169 L CB -0.506 41.593 42.059 0.067 0.000 0.896 169 L HN 0.204 nan 8.230 nan 0.000 0.432 170 A N -0.071 122.732 122.820 -0.029 0.000 1.972 170 A HA -0.127 4.228 4.320 0.059 0.000 0.219 170 A C 2.357 179.916 177.584 -0.042 0.000 1.169 170 A CA 1.624 53.621 52.037 -0.066 0.000 0.635 170 A CB -0.592 18.334 19.000 -0.123 0.000 0.810 170 A HN 0.411 nan 8.150 nan 0.000 0.446 171 A N -2.058 120.749 122.820 -0.021 0.000 2.235 171 A HA 0.408 4.763 4.320 0.059 0.000 0.208 171 A C 1.716 179.322 177.584 0.036 0.000 1.172 171 A CA 1.265 53.299 52.037 -0.005 0.000 0.786 171 A CB -0.736 18.254 19.000 -0.017 0.000 0.804 171 A HN 1.842 nan 8.150 nan 0.000 0.479 172 G N -2.060 106.771 108.800 0.053 0.000 2.163 172 G HA2 -0.221 3.774 3.960 0.059 0.000 0.213 172 G HA3 -0.221 3.774 3.960 0.059 0.000 0.213 172 G C 0.039 174.968 174.900 0.049 0.000 0.991 172 G CA -0.105 45.015 45.100 0.033 0.000 0.653 172 G HN 0.597 nan 8.290 nan 0.000 0.518 173 F N 3.117 123.065 119.950 -0.004 0.000 2.590 173 F HA 0.471 5.032 4.527 0.057 0.000 0.389 173 F C -1.409 174.365 175.800 -0.043 0.000 1.049 173 F CA -1.428 56.566 58.000 -0.011 0.000 1.199 173 F CB 0.632 39.643 39.000 0.019 0.000 1.058 173 F HN -0.013 nan 8.300 nan 0.000 0.556 174 P HA -0.053 nan 4.420 nan 0.000 0.267 174 P C 0.590 177.774 177.300 -0.194 0.000 1.209 174 P CA -0.076 62.826 63.100 -0.331 0.000 0.763 174 P CB 0.773 32.226 31.700 -0.411 0.000 0.816 175 L N 4.530 125.694 121.223 -0.099 0.000 2.013 175 L HA -0.255 4.121 4.340 0.059 0.000 0.212 175 L C 2.021 178.597 176.870 -0.490 0.000 1.073 175 L CA 2.660 57.434 54.840 -0.109 0.000 0.753 175 L CB -1.475 40.586 42.059 0.004 0.000 0.890 175 L HN 0.423 nan 8.230 nan 0.000 0.432 176 S N -1.884 113.407 115.700 -0.682 0.000 2.537 176 S HA -0.136 4.369 4.470 0.059 0.000 0.240 176 S C 1.523 175.795 174.600 -0.548 0.000 0.981 176 S CA 1.108 58.650 58.200 -1.096 0.000 0.948 176 S CB -0.638 62.294 63.200 -0.446 0.000 0.759 176 S HN 0.688 nan 8.310 nan 0.000 0.531 177 E N 0.743 120.761 120.200 -0.303 0.000 2.474 177 E HA 0.082 4.467 4.350 0.059 0.000 0.195 177 E C 1.743 178.440 176.600 0.162 0.000 1.039 177 E CA 0.379 56.723 56.400 -0.093 0.000 0.881 177 E CB 0.447 29.992 29.700 -0.258 0.000 0.970 177 E HN 0.621 nan 8.360 nan 0.000 0.486 178 V N -2.267 117.717 119.914 0.117 0.000 2.809 178 V HA 0.200 4.356 4.120 0.059 0.000 0.256 178 V C 0.864 176.992 176.094 0.057 0.000 1.080 178 V CA 1.055 63.420 62.300 0.109 0.000 1.102 178 V CB -0.281 31.580 31.823 0.063 0.000 0.705 178 V HN 0.180 nan 8.190 nan 0.000 0.475 179 G N 0.584 109.425 108.800 0.068 0.000 2.343 179 G HA2 0.284 4.279 3.960 0.059 0.000 0.289 179 G HA3 0.284 4.279 3.960 0.059 0.000 0.289 179 G C -0.609 174.391 174.900 0.167 0.000 1.295 179 G CA -0.694 44.462 45.100 0.093 0.000 0.869 179 G HN 0.811 nan 8.290 nan 0.000 0.522 180 R N 0.398 120.991 120.500 0.155 0.000 2.594 180 R HA 0.509 4.884 4.340 0.059 0.000 0.272 180 R C -2.311 174.132 176.300 0.238 0.000 1.074 180 R CA -0.901 55.304 56.100 0.175 0.000 1.105 180 R CB 0.594 30.954 30.300 0.099 0.000 1.008 180 R HN 0.339 nan 8.270 nan 0.000 0.472 181 P HA -0.008 nan 4.420 nan 0.000 0.268 181 P C -0.653 176.615 177.300 -0.054 0.000 1.205 181 P CA 0.103 63.181 63.100 -0.038 0.000 0.771 181 P CB 0.628 32.296 31.700 -0.053 0.000 0.858 182 L N 2.548 123.697 121.223 -0.124 0.000 2.295 182 L HA 0.301 4.677 4.340 0.059 0.000 0.285 182 L C 1.178 177.995 176.870 -0.087 0.000 1.035 182 L CA -0.679 54.102 54.840 -0.097 0.000 0.806 182 L CB 0.904 42.901 42.059 -0.104 0.000 1.214 182 L HN 0.320 nan 8.230 nan 0.000 0.426 183 E N 1.081 121.213 120.200 -0.114 0.000 2.390 183 E HA -0.069 4.316 4.350 0.059 0.000 0.261 183 E C 0.041 176.585 176.600 -0.094 0.000 1.076 183 E CA -0.216 56.139 56.400 -0.076 0.000 0.905 183 E CB 1.107 30.778 29.700 -0.048 0.000 0.984 183 E HN 0.545 nan 8.360 nan 0.000 0.427 184 D N 1.080 121.514 120.400 0.056 0.000 2.149 184 D HA -0.229 4.446 4.640 0.059 0.000 0.198 184 D C 1.804 178.120 176.300 0.028 0.000 0.990 184 D CA 1.487 55.555 54.000 0.113 0.000 0.839 184 D CB 0.068 40.965 40.800 0.162 0.000 0.948 184 D HN 0.615 nan 8.370 nan 0.000 0.460 185 H N -0.181 118.906 119.070 0.027 0.000 2.521 185 H HA 0.036 4.627 4.556 0.058 0.000 0.286 185 H C 1.122 176.452 175.328 0.003 0.000 1.034 185 H CA 1.070 57.124 56.048 0.010 0.000 1.278 185 H CB -0.232 29.536 29.762 0.010 0.000 1.386 185 H HN 0.344 nan 8.280 nan 0.000 0.567 186 E N 1.027 120.933 120.200 -0.490 0.000 2.435 186 E HA 0.161 4.546 4.350 0.059 0.000 0.195 186 E C 0.327 176.838 176.600 -0.148 0.000 1.029 186 E CA -0.072 56.143 56.400 -0.308 0.000 0.865 186 E CB 0.432 29.924 29.700 -0.346 0.000 0.833 186 E HN 0.504 nan 8.360 nan 0.000 0.510 187 I N 2.589 123.077 120.570 -0.137 0.000 2.322 187 I HA 0.062 4.267 4.170 0.059 0.000 0.292 187 I C 0.088 176.148 176.117 -0.094 0.000 1.060 187 I CA -0.614 60.608 61.300 -0.131 0.000 1.309 187 I CB 0.910 38.787 38.000 -0.206 0.000 1.415 187 I HN -0.213 nan 8.210 nan 0.000 0.492 188 V N 7.734 127.606 119.914 -0.070 0.000 2.673 188 V HA 0.101 4.256 4.120 0.059 0.000 0.303 188 V C 0.541 176.589 176.094 -0.078 0.000 1.046 188 V CA -0.052 62.223 62.300 -0.043 0.000 1.126 188 V CB 0.099 31.915 31.823 -0.011 0.000 0.934 188 V HN 0.647 nan 8.190 nan 0.000 0.487 189 R N 3.884 124.338 120.500 -0.076 0.000 2.750 189 R HA 0.561 4.936 4.340 0.059 0.000 0.281 189 R C -0.685 175.571 176.300 -0.073 0.000 0.972 189 R CA -0.641 55.358 56.100 -0.168 0.000 0.912 189 R CB 1.725 31.915 30.300 -0.184 0.000 1.187 189 R HN 0.599 nan 8.270 nan 0.000 0.464 190 F N -0.380 119.557 119.950 -0.022 0.000 2.403 190 F HA 0.484 5.048 4.527 0.060 0.000 0.326 190 F C 0.385 176.176 175.800 -0.015 0.000 1.081 190 F CA -1.546 56.445 58.000 -0.015 0.000 1.041 190 F CB 0.446 39.436 39.000 -0.017 0.000 1.234 190 F HN 0.563 nan 8.300 nan 0.000 0.503 191 N N 1.336 120.222 118.700 0.309 0.000 2.472 191 N HA 0.284 5.059 4.740 0.059 0.000 0.277 191 N C -0.957 174.723 175.510 0.284 0.000 1.081 191 N CA -0.847 52.314 53.050 0.184 0.000 0.973 191 N CB 0.922 39.472 38.487 0.105 0.000 1.105 191 N HN 0.637 nan 8.380 nan 0.000 0.470 192 R N 2.646 123.255 120.500 0.182 0.000 2.207 192 R HA 0.286 4.661 4.340 0.059 0.000 0.334 192 R C -2.234 174.120 176.300 0.090 0.000 1.013 192 R CA -1.633 54.571 56.100 0.174 0.000 0.858 192 R CB 0.830 31.208 30.300 0.129 0.000 1.094 192 R HN 0.614 nan 8.270 nan 0.000 0.457 193 P HA 0.087 nan 4.420 nan 0.000 0.271 193 P C -0.690 176.635 177.300 0.041 0.000 1.226 193 P CA -0.195 62.933 63.100 0.047 0.000 0.765 193 P CB 0.980 32.702 31.700 0.036 0.000 0.835 194 A N 3.504 126.344 122.820 0.032 0.000 2.425 194 A HA 0.205 4.561 4.320 0.059 0.000 0.242 194 A C 0.182 177.785 177.584 0.032 0.000 1.077 194 A CA -0.406 51.648 52.037 0.028 0.000 0.781 194 A CB 0.125 19.135 19.000 0.017 0.000 1.020 194 A HN 0.418 nan 8.150 nan 0.000 0.494 195 V N 2.710 122.646 119.914 0.037 0.000 2.470 195 V HA 0.115 4.270 4.120 0.059 0.000 0.276 195 V C 0.210 176.318 176.094 0.022 0.000 1.040 195 V CA 0.217 62.538 62.300 0.036 0.000 1.008 195 V CB 0.144 31.996 31.823 0.048 0.000 0.990 195 V HN 0.939 nan 8.190 nan 0.000 0.477 196 E N 3.763 123.975 120.200 0.019 0.000 2.266 196 E HA 0.371 4.757 4.350 0.059 0.000 0.277 196 E C -0.491 176.115 176.600 0.010 0.000 1.018 196 E CA -0.472 55.935 56.400 0.013 0.000 0.840 196 E CB 0.931 30.639 29.700 0.012 0.000 1.082 196 E HN 0.623 nan 8.360 nan 0.000 0.395 197 Q N 2.241 122.044 119.800 0.005 0.000 2.323 197 Q HA 0.161 4.537 4.340 0.059 0.000 0.257 197 Q C -0.786 175.216 176.000 0.003 0.000 1.022 197 Q CA 0.020 55.825 55.803 0.002 0.000 0.919 197 Q CB 0.574 29.311 28.738 -0.002 0.000 1.220 197 Q HN 0.371 nan 8.270 nan 0.000 0.427 198 D N 3.113 123.515 120.400 0.005 0.000 2.517 198 D HA 0.315 4.990 4.640 0.059 0.000 0.301 198 D C 0.658 176.959 176.300 0.003 0.000 1.202 198 D CA 0.286 54.289 54.000 0.005 0.000 0.910 198 D CB 0.899 41.703 40.800 0.007 0.000 1.021 198 D HN 0.816 nan 8.370 nan 0.000 0.499 199 G N 1.904 110.704 108.800 0.001 0.000 2.662 199 G HA2 -0.298 3.697 3.960 0.059 0.000 0.236 199 G HA3 -0.298 3.697 3.960 0.059 0.000 0.236 199 G C 0.798 175.697 174.900 -0.002 0.000 1.212 199 G CA -0.129 44.971 45.100 -0.000 0.000 0.968 199 G HN 0.337 nan 8.290 nan 0.000 0.576 200 E N 1.120 121.319 120.200 -0.001 0.000 2.371 200 E HA 0.512 4.898 4.350 0.059 0.000 0.194 200 E C 1.584 178.183 176.600 -0.002 0.000 1.012 200 E CA 1.021 57.419 56.400 -0.003 0.000 0.860 200 E CB -0.069 29.629 29.700 -0.003 0.000 0.811 200 E HN 0.937 nan 8.360 nan 0.000 0.502 201 A N 0.413 123.234 122.820 0.001 0.000 2.340 201 A HA 0.441 4.796 4.320 0.059 0.000 0.268 201 A C -0.579 177.008 177.584 0.005 0.000 1.100 201 A CA -0.333 51.707 52.037 0.005 0.000 0.803 201 A CB 0.354 19.359 19.000 0.008 0.000 1.043 201 A HN 0.227 nan 8.150 nan 0.000 0.488 202 L N 2.447 123.675 121.223 0.007 0.000 2.287 202 L HA 0.449 4.825 4.340 0.059 0.000 0.287 202 L C -0.843 176.038 176.870 0.018 0.000 1.022 202 L CA -0.741 54.105 54.840 0.010 0.000 0.814 202 L CB 1.576 43.638 42.059 0.006 0.000 1.217 202 L HN 0.389 nan 8.230 nan 0.000 0.420 203 V N 2.860 122.786 119.914 0.020 0.000 2.347 203 V HA 0.739 4.895 4.120 0.059 0.000 0.280 203 V C 0.543 176.655 176.094 0.030 0.000 1.021 203 V CA -0.202 62.113 62.300 0.025 0.000 0.847 203 V CB 0.988 32.823 31.823 0.020 0.000 0.990 203 V HN 0.950 nan 8.190 nan 0.000 0.444 204 G N 3.352 112.173 108.800 0.035 0.000 3.247 204 G HA2 0.844 4.839 3.960 0.059 0.000 0.226 204 G HA3 0.844 4.839 3.960 0.059 0.000 0.226 204 G C -0.710 174.212 174.900 0.036 0.000 1.220 204 G CA -0.045 45.079 45.100 0.040 0.000 0.875 204 G HN 0.979 nan 8.290 nan 0.000 0.606 205 V N -2.823 117.111 119.914 0.034 0.000 3.141 205 V HA 0.784 4.940 4.120 0.059 0.000 0.312 205 V C -0.292 175.822 176.094 0.033 0.000 1.157 205 V CA -1.096 61.222 62.300 0.030 0.000 1.041 205 V CB 1.513 33.347 31.823 0.018 0.000 1.071 205 V HN 0.591 nan 8.190 nan 0.000 0.441 206 V N 2.808 122.743 119.914 0.036 0.000 2.415 206 V HA 0.212 4.368 4.120 0.059 0.000 0.267 206 V C 1.615 177.721 176.094 0.021 0.000 1.042 206 V CA 0.906 63.230 62.300 0.039 0.000 1.000 206 V CB 0.249 32.098 31.823 0.042 0.000 1.015 206 V HN 1.205 nan 8.190 nan 0.000 0.478 207 S N 3.643 119.357 115.700 0.023 0.000 2.458 207 S HA 0.424 4.929 4.470 0.059 0.000 0.223 207 S C 0.679 175.280 174.600 0.002 0.000 1.019 207 S CA 0.388 58.582 58.200 -0.009 0.000 0.937 207 S CB 0.309 63.472 63.200 -0.061 0.000 0.788 207 S HN 1.234 nan 8.310 nan 0.000 0.511 208 A N 0.745 123.585 122.820 0.032 0.000 2.577 208 A HA 0.604 4.959 4.320 0.059 0.000 0.297 208 A C -1.143 176.334 177.584 -0.179 0.000 1.060 208 A CA -0.806 51.200 52.037 -0.051 0.000 0.697 208 A CB 0.740 19.747 19.000 0.012 0.000 1.281 208 A HN 0.201 nan 8.150 nan 0.000 0.402 209 I N 1.981 122.367 120.570 -0.305 0.000 2.342 209 I HA 0.219 4.424 4.170 0.059 0.000 0.291 209 I C -0.102 175.498 176.117 -0.862 0.000 1.010 209 I CA -0.089 60.923 61.300 -0.480 0.000 1.308 209 I CB 1.182 38.980 38.000 -0.337 0.000 1.400 209 I HN 0.750 nan 8.210 nan 0.000 0.488 210 D N 6.665 126.549 120.400 -0.859 0.000 2.422 210 D HA 0.111 4.787 4.640 0.059 0.000 0.227 210 D C 0.055 176.035 176.300 -0.532 0.000 1.190 210 D CA -0.108 53.314 54.000 -0.964 0.000 0.905 210 D CB 0.238 40.358 40.800 -1.132 0.000 1.034 210 D HN 0.255 nan 8.370 nan 0.000 0.507 211 H N 3.896 122.810 119.070 -0.261 0.000 2.629 211 H HA 0.203 4.794 4.556 0.058 0.000 0.357 211 H C -1.408 173.651 175.328 -0.450 0.000 1.121 211 H CA -1.699 54.229 56.048 -0.201 0.000 1.406 211 H CB 0.823 30.504 29.762 -0.134 0.000 1.456 211 H HN 0.447 nan 8.280 nan 0.000 0.579 212 P HA 0.059 nan 4.420 nan 0.000 0.261 212 P C 0.366 177.554 177.300 -0.187 0.000 1.352 212 P CA 0.271 63.180 63.100 -0.318 0.000 0.891 212 P CB 0.022 31.464 31.700 -0.429 0.000 1.383 213 F N 0.202 120.200 119.950 0.080 0.000 2.619 213 F HA 0.335 4.897 4.527 0.058 0.000 0.293 213 F C 1.943 177.592 175.800 -0.252 0.000 1.119 213 F CA 0.689 58.656 58.000 -0.054 0.000 1.445 213 F CB -1.058 37.849 39.000 -0.156 0.000 1.119 213 F HN 0.081 nan 8.300 nan 0.000 0.573 214 G N 0.855 109.393 108.800 -0.438 0.000 2.147 214 G HA2 -0.278 3.717 3.960 0.059 0.000 0.244 214 G HA3 -0.278 3.717 3.960 0.059 0.000 0.244 214 G C -0.038 174.601 174.900 -0.435 0.000 1.005 214 G CA -0.186 44.275 45.100 -1.066 0.000 0.713 214 G HN 0.284 nan 8.290 nan 0.000 0.515 215 N N -0.591 117.995 118.700 -0.191 0.000 2.444 215 N HA 0.414 5.189 4.740 0.059 0.000 0.255 215 N C 0.205 175.659 175.510 -0.093 0.000 1.255 215 N CA -0.039 53.010 53.050 -0.002 0.000 0.933 215 N CB 1.603 40.263 38.487 0.289 0.000 1.143 215 N HN 0.101 nan 8.380 nan 0.000 0.453 216 V N 1.962 121.913 119.914 0.061 0.000 2.347 216 V HA 0.246 4.401 4.120 0.059 0.000 0.280 216 V C -0.638 175.602 176.094 0.243 0.000 1.021 216 V CA -0.748 61.576 62.300 0.040 0.000 0.847 216 V CB 0.487 32.310 31.823 0.000 0.000 0.990 216 V HN 0.509 nan 8.190 nan 0.000 0.444 217 W N 3.304 124.573 121.300 -0.053 0.000 2.469 217 W HA 0.651 5.346 4.660 0.058 0.000 0.320 217 W C 0.660 177.131 176.519 -0.080 0.000 1.086 217 W CA -0.915 56.388 57.345 -0.071 0.000 1.211 217 W CB 1.622 31.046 29.460 -0.060 0.000 1.298 217 W HN 0.651 nan 8.180 nan 0.000 0.525 218 T N -0.494 114.130 114.554 0.116 0.000 2.948 218 T HA 0.262 4.647 4.350 0.059 0.000 0.285 218 T C 0.638 175.341 174.700 0.005 0.000 1.019 218 T CA -0.788 61.345 62.100 0.056 0.000 1.013 218 T CB 1.350 70.249 68.868 0.052 0.000 1.117 218 T HN 0.366 nan 8.240 nan 0.000 0.533 219 N N 0.475 119.180 118.700 0.008 0.000 2.313 219 N HA 0.094 4.869 4.740 0.059 0.000 0.207 219 N C -0.145 175.538 175.510 0.289 0.000 1.141 219 N CA -0.334 52.724 53.050 0.013 0.000 0.830 219 N CB -0.579 37.902 38.487 -0.011 0.000 1.008 219 N HN 0.712 nan 8.380 nan 0.000 0.481 220 I N 1.403 122.125 120.570 0.253 0.000 2.322 220 I HA 0.091 4.296 4.170 0.059 0.000 0.292 220 I C 0.198 176.421 176.117 0.176 0.000 1.060 220 I CA -0.632 60.777 61.300 0.181 0.000 1.309 220 I CB 0.024 38.065 38.000 0.069 0.000 1.415 220 I HN 0.102 nan 8.210 nan 0.000 0.492 221 H N 5.578 124.621 119.070 -0.046 0.000 2.505 221 H HA 0.233 4.824 4.556 0.059 0.000 0.351 221 H C 1.270 176.419 175.328 -0.299 0.000 1.151 221 H CA -0.234 55.575 56.048 -0.400 0.000 1.339 221 H CB 1.142 30.591 29.762 -0.521 0.000 1.483 221 H HN 0.478 nan 8.280 nan 0.000 0.558 222 R N 0.972 120.935 120.500 -0.895 0.000 2.119 222 R HA -0.213 4.163 4.340 0.059 0.000 0.246 222 R C 1.569 177.698 176.300 -0.286 0.000 1.146 222 R CA 2.433 58.195 56.100 -0.564 0.000 0.962 222 R CB -0.723 29.193 30.300 -0.639 0.000 0.863 222 R HN 0.881 nan 8.270 nan 0.000 0.442 223 T N -1.379 113.118 114.554 -0.095 0.000 2.788 223 T HA -0.132 4.253 4.350 0.059 0.000 0.268 223 T C 1.443 176.127 174.700 -0.027 0.000 1.044 223 T CA 1.532 63.636 62.100 0.006 0.000 1.139 223 T CB -0.342 68.580 68.868 0.091 0.000 0.867 223 T HN 0.285 nan 8.240 nan 0.000 0.454 224 D N 1.363 121.756 120.400 -0.013 0.000 2.117 224 D HA 0.014 4.689 4.640 0.059 0.000 0.198 224 D C 2.211 178.481 176.300 -0.050 0.000 0.982 224 D CA 0.934 54.921 54.000 -0.021 0.000 0.828 224 D CB -0.139 40.665 40.800 0.007 0.000 0.967 224 D HN 0.396 nan 8.370 nan 0.000 0.464 225 L N 0.870 122.040 121.223 -0.089 0.000 2.044 225 L HA -0.118 4.257 4.340 0.059 0.000 0.205 225 L C 2.429 179.239 176.870 -0.101 0.000 1.075 225 L CA 1.018 55.796 54.840 -0.103 0.000 0.747 225 L CB -0.403 41.566 42.059 -0.151 0.000 0.903 225 L HN -0.054 nan 8.230 nan 0.000 0.435 226 E N 0.136 120.265 120.200 -0.119 0.000 2.085 226 E HA -0.205 4.180 4.350 0.059 0.000 0.194 226 E C 1.740 178.295 176.600 -0.074 0.000 0.994 226 E CA 0.973 57.308 56.400 -0.108 0.000 0.801 226 E CB 0.104 29.735 29.700 -0.115 0.000 0.743 226 E HN 0.236 nan 8.360 nan 0.000 0.453 227 K N -0.383 119.981 120.400 -0.061 0.000 2.487 227 K HA 0.111 4.467 4.320 0.059 0.000 0.192 227 K C 1.132 177.710 176.600 -0.038 0.000 1.027 227 K CA 0.315 56.575 56.287 -0.045 0.000 1.054 227 K CB 0.787 33.264 32.500 -0.039 0.000 0.824 227 K HN 0.044 nan 8.250 nan 0.000 0.510 228 A N -0.146 122.649 122.820 -0.043 0.000 2.303 228 A HA 0.365 4.720 4.320 0.059 0.000 0.217 228 A C 1.299 178.860 177.584 -0.037 0.000 1.205 228 A CA 0.739 52.755 52.037 -0.035 0.000 0.875 228 A CB 0.159 19.140 19.000 -0.031 0.000 0.910 228 A HN 0.292 nan 8.150 nan 0.000 0.501 229 G N -0.679 108.093 108.800 -0.047 0.000 2.157 229 G HA2 -0.190 3.805 3.960 0.059 0.000 0.239 229 G HA3 -0.190 3.805 3.960 0.059 0.000 0.239 229 G C 0.066 174.933 174.900 -0.055 0.000 0.982 229 G CA 0.100 45.172 45.100 -0.047 0.000 0.650 229 G HN 0.420 nan 8.290 nan 0.000 0.527 230 I N 2.027 122.556 120.570 -0.068 0.000 2.322 230 I HA 0.536 4.741 4.170 0.059 0.000 0.292 230 I C 1.126 177.169 176.117 -0.123 0.000 1.060 230 I CA 0.471 61.725 61.300 -0.076 0.000 1.309 230 I CB 0.968 38.925 38.000 -0.070 0.000 1.415 230 I HN 0.201 nan 8.210 nan 0.000 0.492 231 G N 4.629 113.363 108.800 -0.111 0.000 2.816 231 G HA2 0.477 4.473 3.960 0.059 0.000 0.288 231 G HA3 0.477 4.473 3.960 0.059 0.000 0.288 231 G C -1.208 173.637 174.900 -0.092 0.000 1.334 231 G CA -0.605 44.392 45.100 -0.173 0.000 0.978 231 G HN 0.239 nan 8.290 nan 0.000 0.493 232 Y N 0.225 120.499 120.300 -0.044 0.000 2.810 232 Y HA 0.283 4.868 4.550 0.059 0.000 0.332 232 Y C 1.724 177.608 175.900 -0.025 0.000 1.243 232 Y CA 1.527 59.605 58.100 -0.035 0.000 1.537 232 Y CB 0.660 39.097 38.460 -0.038 0.000 1.265 232 Y HN 1.167 nan 8.280 nan 0.000 0.572 233 G N 0.943 109.839 108.800 0.160 0.000 2.258 233 G HA2 -0.204 3.791 3.960 0.059 0.000 0.233 233 G HA3 -0.204 3.791 3.960 0.059 0.000 0.233 233 G C 0.398 175.329 174.900 0.052 0.000 1.006 233 G CA -0.255 44.892 45.100 0.079 0.000 0.620 233 G HN 1.104 nan 8.290 nan 0.000 0.511 234 A N 0.912 123.759 122.820 0.044 0.000 2.520 234 A HA 0.584 4.939 4.320 0.059 0.000 0.245 234 A C 0.760 178.362 177.584 0.029 0.000 1.072 234 A CA 0.411 52.461 52.037 0.022 0.000 0.761 234 A CB 0.055 19.056 19.000 0.002 0.000 1.004 234 A HN 0.519 nan 8.150 nan 0.000 0.499 235 R N 1.962 122.477 120.500 0.025 0.000 2.242 235 R HA 0.385 4.760 4.340 0.059 0.000 0.334 235 R C -0.824 175.493 176.300 0.028 0.000 1.071 235 R CA 0.144 56.262 56.100 0.030 0.000 0.922 235 R CB 0.223 30.538 30.300 0.025 0.000 1.023 235 R HN 0.673 nan 8.270 nan 0.000 0.458 236 L N 2.854 124.100 121.223 0.038 0.000 2.334 236 L HA 0.530 4.905 4.340 0.059 0.000 0.273 236 L C 0.291 177.192 176.870 0.053 0.000 1.013 236 L CA -0.913 53.950 54.840 0.038 0.000 0.816 236 L CB 1.840 43.921 42.059 0.037 0.000 1.278 236 L HN 0.418 nan 8.230 nan 0.000 0.431 237 R N 2.654 123.182 120.500 0.047 0.000 2.207 237 R HA 0.417 4.793 4.340 0.059 0.000 0.334 237 R C -1.389 174.955 176.300 0.074 0.000 1.013 237 R CA -0.760 55.376 56.100 0.060 0.000 0.858 237 R CB 1.039 31.360 30.300 0.035 0.000 1.094 237 R HN 0.377 nan 8.270 nan 0.000 0.457 238 L N 4.891 126.188 121.223 0.123 0.000 2.277 238 L HA 0.352 4.727 4.340 0.059 0.000 0.284 238 L C -0.955 176.034 176.870 0.199 0.000 1.028 238 L CA 0.052 54.975 54.840 0.139 0.000 0.835 238 L CB 1.588 43.728 42.059 0.135 0.000 1.215 238 L HN 0.547 nan 8.230 nan 0.000 0.425 239 T N 6.448 121.077 114.554 0.125 0.000 2.743 239 T HA 0.510 4.895 4.350 0.059 0.000 0.293 239 T C 0.126 174.906 174.700 0.134 0.000 0.945 239 T CA -0.211 61.951 62.100 0.103 0.000 1.030 239 T CB 0.403 69.295 68.868 0.041 0.000 0.912 239 T HN 0.401 nan 8.240 nan 0.000 0.483 240 L N 2.713 124.050 121.223 0.191 0.000 2.331 240 L HA 0.422 4.798 4.340 0.059 0.000 0.275 240 L C 0.836 177.773 176.870 0.112 0.000 1.022 240 L CA -0.711 54.236 54.840 0.179 0.000 0.812 240 L CB 1.014 43.243 42.059 0.283 0.000 1.257 240 L HN 0.615 nan 8.230 nan 0.000 0.435 241 D N 1.745 122.198 120.400 0.089 0.000 2.983 241 D HA -0.204 4.471 4.640 0.059 0.000 0.225 241 D C 1.149 177.473 176.300 0.039 0.000 1.174 241 D CA 1.419 55.458 54.000 0.065 0.000 0.831 241 D CB -0.687 40.160 40.800 0.078 0.000 1.104 241 D HN 1.040 nan 8.370 nan 0.000 0.421 242 G N -1.732 107.089 108.800 0.034 0.000 2.257 242 G HA2 -0.357 3.638 3.960 0.059 0.000 0.267 242 G HA3 -0.357 3.638 3.960 0.059 0.000 0.267 242 G C 1.010 175.909 174.900 -0.001 0.000 0.984 242 G CA 1.498 46.609 45.100 0.017 0.000 0.626 242 G HN 1.496 nan 8.290 nan 0.000 0.540 243 V N -2.982 116.924 119.914 -0.013 0.000 3.392 243 V HA 0.645 4.800 4.120 0.059 0.000 0.294 243 V C 0.518 176.554 176.094 -0.097 0.000 1.561 243 V CA 0.279 62.553 62.300 -0.042 0.000 1.056 243 V CB 0.333 32.137 31.823 -0.032 0.000 0.882 243 V HN 0.288 nan 8.190 nan 0.000 0.440 244 L N 2.942 124.097 121.223 -0.115 0.000 2.435 244 L HA 0.571 4.946 4.340 0.059 0.000 0.253 244 L C -2.473 174.196 176.870 -0.336 0.000 1.087 244 L CA -1.701 52.958 54.840 -0.300 0.000 0.950 244 L CB 1.247 43.142 42.059 -0.273 0.000 1.304 244 L HN 0.068 nan 8.230 nan 0.000 0.453 245 P HA -0.004 nan 4.420 nan 0.000 0.270 245 P C -0.922 176.131 177.300 -0.411 0.000 1.216 245 P CA 0.524 63.510 63.100 -0.189 0.000 0.788 245 P CB 0.417 32.029 31.700 -0.147 0.000 0.883 246 F N -0.549 119.407 119.950 0.009 0.000 2.599 246 F HA 0.389 4.951 4.527 0.059 0.000 0.311 246 F C 0.273 176.084 175.800 0.019 0.000 1.076 246 F CA -0.446 57.563 58.000 0.015 0.000 0.937 246 F CB 2.118 41.135 39.000 0.028 0.000 1.282 246 F HN 0.174 nan 8.300 nan 0.000 0.460 247 E N 1.700 122.017 120.200 0.195 0.000 2.218 247 E HA 0.780 5.165 4.350 0.059 0.000 0.263 247 E C -1.276 175.395 176.600 0.119 0.000 0.879 247 E CA -0.849 55.624 56.400 0.122 0.000 0.762 247 E CB 2.244 31.984 29.700 0.066 0.000 1.166 247 E HN 0.667 nan 8.360 nan 0.000 0.415 248 A N 3.636 126.518 122.820 0.103 0.000 2.606 248 A HA 0.707 5.062 4.320 0.059 0.000 0.293 248 A C -2.793 174.833 177.584 0.070 0.000 1.082 248 A CA -1.513 50.575 52.037 0.085 0.000 0.685 248 A CB 1.353 20.410 19.000 0.096 0.000 1.284 248 A HN 0.356 nan 8.150 nan 0.000 0.408 249 P HA 0.278 nan 4.420 nan 0.000 0.272 249 P C -0.377 176.970 177.300 0.078 0.000 1.223 249 P CA -0.181 62.954 63.100 0.059 0.000 0.784 249 P CB 0.506 32.235 31.700 0.049 0.000 0.923 250 L N 3.259 124.535 121.223 0.088 0.000 2.500 250 L HA 0.215 4.591 4.340 0.059 0.000 0.272 250 L C 0.294 177.290 176.870 0.210 0.000 1.149 250 L CA 1.024 55.944 54.840 0.135 0.000 0.897 250 L CB -0.521 41.596 42.059 0.096 0.000 1.178 250 L HN 0.537 nan 8.230 nan 0.000 0.473 251 T N 2.096 116.753 114.554 0.172 0.000 2.907 251 T HA 0.564 4.950 4.350 0.059 0.000 0.292 251 T C -2.102 172.535 174.700 -0.104 0.000 1.043 251 T CA -1.821 60.285 62.100 0.010 0.000 1.003 251 T CB 1.679 70.519 68.868 -0.046 0.000 1.084 251 T HN 0.320 nan 8.240 nan 0.000 0.483 252 P HA 0.051 nan 4.420 nan 0.000 0.216 252 P C 0.582 177.701 177.300 -0.302 0.000 1.150 252 P CA 1.105 63.848 63.100 -0.596 0.000 0.837 252 P CB 0.151 31.423 31.700 -0.714 0.000 0.786 253 T N -3.873 110.475 114.554 -0.344 0.000 2.841 253 T HA 0.372 4.758 4.350 0.059 0.000 0.296 253 T C 0.231 174.641 174.700 -0.483 0.000 1.166 253 T CA -0.650 61.138 62.100 -0.520 0.000 1.007 253 T CB 0.211 68.889 68.868 -0.317 0.000 1.253 253 T HN -0.328 nan 8.240 nan 0.000 0.511 254 F N 1.389 121.147 119.950 -0.319 0.000 2.126 254 F HA 0.056 4.618 4.527 0.058 0.000 0.299 254 F C 2.738 178.449 175.800 -0.150 0.000 1.096 254 F CA 1.399 59.236 58.000 -0.272 0.000 1.255 254 F CB -0.931 37.893 39.000 -0.294 0.000 0.997 254 F HN 0.643 nan 8.300 nan 0.000 0.479 255 A N -0.276 122.578 122.820 0.057 0.000 2.121 255 A HA -0.135 4.220 4.320 0.059 0.000 0.218 255 A C 1.682 179.260 177.584 -0.009 0.000 1.154 255 A CA 1.539 53.588 52.037 0.019 0.000 0.679 255 A CB -0.735 18.268 19.000 0.005 0.000 0.795 255 A HN 0.286 nan 8.150 nan 0.000 0.458 256 D N 0.230 120.607 120.400 -0.037 0.000 2.350 256 D HA 0.023 4.698 4.640 0.059 0.000 0.216 256 D C 1.850 178.144 176.300 -0.010 0.000 0.968 256 D CA 1.064 55.041 54.000 -0.039 0.000 0.894 256 D CB -0.166 40.590 40.800 -0.073 0.000 0.909 256 D HN 0.479 nan 8.370 nan 0.000 0.520 257 A N 0.126 122.951 122.820 0.008 0.000 2.168 257 A HA 0.363 4.718 4.320 0.059 0.000 0.215 257 A C 1.634 179.234 177.584 0.026 0.000 1.152 257 A CA 1.330 53.384 52.037 0.028 0.000 0.716 257 A CB -0.237 18.793 19.000 0.049 0.000 0.794 257 A HN 0.313 nan 8.150 nan 0.000 0.465 258 G N -0.388 108.422 108.800 0.016 0.000 2.596 258 G HA2 -0.258 3.737 3.960 0.059 0.000 0.258 258 G HA3 -0.258 3.737 3.960 0.059 0.000 0.258 258 G C -0.140 174.770 174.900 0.017 0.000 1.207 258 G CA -0.021 45.087 45.100 0.014 0.000 0.954 258 G HN 0.571 nan 8.290 nan 0.000 0.551 259 E N 0.745 120.957 120.200 0.020 0.000 2.568 259 E HA 0.222 4.607 4.350 0.059 0.000 0.262 259 E C 0.781 177.395 176.600 0.023 0.000 0.961 259 E CA 0.161 56.573 56.400 0.021 0.000 0.945 259 E CB 0.475 30.189 29.700 0.025 0.000 0.924 259 E HN 0.428 nan 8.360 nan 0.000 0.467 260 I N 2.159 122.739 120.570 0.017 0.000 2.906 260 I HA -0.203 4.003 4.170 0.059 0.000 0.302 260 I C 1.574 177.707 176.117 0.027 0.000 1.220 260 I CA 1.591 62.899 61.300 0.014 0.000 1.441 260 I CB 0.003 38.008 38.000 0.007 0.000 1.336 260 I HN 0.944 nan 8.210 nan 0.000 0.565 261 G N 3.779 112.596 108.800 0.029 0.000 2.217 261 G HA2 -0.256 3.739 3.960 0.059 0.000 0.246 261 G HA3 -0.256 3.739 3.960 0.059 0.000 0.246 261 G C 0.258 175.199 174.900 0.068 0.000 0.990 261 G CA -0.322 44.808 45.100 0.051 0.000 0.627 261 G HN 0.575 nan 8.290 nan 0.000 0.522 262 N N 0.767 119.502 118.700 0.059 0.000 2.482 262 N HA 0.417 5.192 4.740 0.059 0.000 0.260 262 N C 0.747 176.304 175.510 0.079 0.000 1.236 262 N CA -0.387 52.705 53.050 0.070 0.000 0.938 262 N CB 0.411 38.932 38.487 0.057 0.000 1.128 262 N HN 0.151 nan 8.380 nan 0.000 0.448 263 I N 1.271 121.897 120.570 0.094 0.000 2.533 263 I HA 0.128 4.333 4.170 0.059 0.000 0.284 263 I C 0.537 176.709 176.117 0.091 0.000 1.109 263 I CA -0.405 60.948 61.300 0.089 0.000 1.412 263 I CB -0.485 37.592 38.000 0.127 0.000 1.396 263 I HN 0.398 nan 8.210 nan 0.000 0.543 264 A N 8.261 131.147 122.820 0.110 0.000 2.318 264 A HA 0.763 5.119 4.320 0.059 0.000 0.324 264 A C -0.362 177.354 177.584 0.220 0.000 1.170 264 A CA -0.565 51.554 52.037 0.136 0.000 0.810 264 A CB 0.819 19.875 19.000 0.093 0.000 1.198 264 A HN 0.629 nan 8.150 nan 0.000 0.484 265 I N 3.148 123.831 120.570 0.187 0.000 2.354 265 I HA 0.557 4.762 4.170 0.059 0.000 0.292 265 I C -0.409 175.842 176.117 0.224 0.000 0.989 265 I CA -0.485 60.917 61.300 0.169 0.000 1.188 265 I CB 1.078 39.129 38.000 0.085 0.000 1.342 265 I HN 0.856 nan 8.210 nan 0.000 0.457 266 Y N 4.211 124.500 120.300 -0.018 0.000 2.744 266 Y HA 0.715 5.300 4.550 0.059 0.000 0.330 266 Y C -1.855 174.023 175.900 -0.035 0.000 1.263 266 Y CA -1.466 56.617 58.100 -0.028 0.000 1.065 266 Y CB 1.143 39.498 38.460 -0.175 0.000 1.306 266 Y HN 0.205 nan 8.280 nan 0.000 0.459 267 L N 3.563 124.797 121.223 0.019 0.000 2.287 267 L HA 0.381 4.756 4.340 0.059 0.000 0.287 267 L C -0.515 176.314 176.870 -0.069 0.000 1.022 267 L CA -0.845 53.901 54.840 -0.155 0.000 0.814 267 L CB 1.127 43.109 42.059 -0.127 0.000 1.217 267 L HN 0.791 nan 8.230 nan 0.000 0.420 268 N N 0.818 119.345 118.700 -0.287 0.000 2.317 268 N HA -0.025 4.750 4.740 0.059 0.000 0.245 268 N C 0.951 176.393 175.510 -0.113 0.000 1.294 268 N CA -0.052 52.904 53.050 -0.157 0.000 0.924 268 N CB 0.491 38.585 38.487 -0.656 0.000 1.186 268 N HN 0.534 nan 8.380 nan 0.000 0.495 269 S N -1.264 114.422 115.700 -0.024 0.000 2.547 269 S HA -0.035 4.470 4.470 0.059 0.000 0.235 269 S C 0.984 175.597 174.600 0.022 0.000 0.980 269 S CA 0.167 58.397 58.200 0.050 0.000 0.941 269 S CB -0.251 63.040 63.200 0.151 0.000 0.763 269 S HN 0.531 nan 8.310 nan 0.000 0.532 270 R N 0.563 121.003 120.500 -0.101 0.000 2.334 270 R HA 0.354 4.729 4.340 0.059 0.000 0.212 270 R C 1.609 177.927 176.300 0.030 0.000 0.897 270 R CA 0.511 56.620 56.100 0.015 0.000 1.056 270 R CB -0.834 29.453 30.300 -0.023 0.000 1.046 270 R HN 0.607 nan 8.270 nan 0.000 0.513 271 G N 0.248 108.964 108.800 -0.141 0.000 2.148 271 G HA2 -0.255 3.740 3.960 0.059 0.000 0.203 271 G HA3 -0.255 3.740 3.960 0.059 0.000 0.203 271 G C -0.472 174.023 174.900 -0.675 0.000 0.993 271 G CA -0.390 44.471 45.100 -0.398 0.000 0.661 271 G HN 0.265 nan 8.290 nan 0.000 0.518 272 Y N -0.836 119.232 120.300 -0.385 0.000 2.420 272 Y HA 0.664 5.249 4.550 0.058 0.000 0.334 272 Y C 0.650 176.323 175.900 -0.378 0.000 1.094 272 Y CA -1.175 56.721 58.100 -0.339 0.000 1.126 272 Y CB 1.509 39.816 38.460 -0.254 0.000 1.217 272 Y HN 0.186 nan 8.280 nan 0.000 0.462 273 L N 2.504 123.653 121.223 -0.123 0.000 2.559 273 L HA 0.196 4.571 4.340 0.059 0.000 0.274 273 L C -0.407 176.333 176.870 -0.216 0.000 1.205 273 L CA 1.037 55.769 54.840 -0.180 0.000 0.907 273 L CB -0.248 41.754 42.059 -0.095 0.000 1.153 273 L HN 0.617 nan 8.230 nan 0.000 0.490 274 S N 5.285 120.731 115.700 -0.422 0.000 2.627 274 S HA 0.716 5.221 4.470 0.059 0.000 0.283 274 S C -1.049 173.334 174.600 -0.361 0.000 1.127 274 S CA -0.610 57.319 58.200 -0.451 0.000 0.863 274 S CB 1.831 64.533 63.200 -0.829 0.000 1.121 274 S HN 0.683 nan 8.310 nan 0.000 0.479 275 I N 0.790 121.337 120.570 -0.040 0.000 2.722 275 I HA 0.828 5.033 4.170 0.059 0.000 0.295 275 I C -1.195 175.065 176.117 0.239 0.000 1.161 275 I CA -0.404 60.951 61.300 0.091 0.000 1.032 275 I CB 1.612 39.543 38.000 -0.114 0.000 1.244 275 I HN 0.890 nan 8.210 nan 0.000 0.421 276 A N 6.597 129.584 122.820 0.278 0.000 2.581 276 A HA 0.744 5.099 4.320 0.059 0.000 0.290 276 A C -1.488 176.171 177.584 0.124 0.000 1.119 276 A CA -0.816 51.366 52.037 0.241 0.000 0.670 276 A CB 1.753 21.042 19.000 0.481 0.000 1.280 276 A HN 0.674 nan 8.150 nan 0.000 0.425 277 R N 0.319 120.859 120.500 0.068 0.000 2.720 277 R HA 0.369 4.744 4.340 0.059 0.000 0.272 277 R C -0.779 175.535 176.300 0.024 0.000 0.991 277 R CA -0.960 55.173 56.100 0.055 0.000 1.010 277 R CB 1.122 31.452 30.300 0.050 0.000 1.141 277 R HN 0.731 nan 8.270 nan 0.000 0.494 278 N N 1.160 119.882 118.700 0.037 0.000 2.406 278 N HA 0.050 4.825 4.740 0.059 0.000 0.265 278 N C -0.153 175.325 175.510 -0.053 0.000 1.203 278 N CA 0.742 53.800 53.050 0.013 0.000 0.945 278 N CB 0.379 38.889 38.487 0.039 0.000 1.165 278 N HN 0.745 nan 8.380 nan 0.000 0.485 279 A N 1.860 124.586 122.820 -0.158 0.000 2.822 279 A HA 0.081 4.436 4.320 0.059 0.000 0.287 279 A C 0.155 177.694 177.584 -0.074 0.000 1.479 279 A CA 1.144 53.095 52.037 -0.143 0.000 0.779 279 A CB -1.969 16.979 19.000 -0.086 0.000 1.022 279 A HN 1.257 nan 8.150 nan 0.000 0.532 280 A N -1.096 121.681 122.820 -0.073 0.000 2.612 280 A HA 0.843 5.198 4.320 0.059 0.000 0.293 280 A C -0.053 177.516 177.584 -0.025 0.000 1.075 280 A CA 0.495 52.520 52.037 -0.019 0.000 0.680 280 A CB 0.583 19.591 19.000 0.013 0.000 1.279 280 A HN 1.753 nan 8.150 nan 0.000 0.411 281 S N 0.209 115.907 115.700 -0.004 0.000 2.475 281 S HA 0.401 4.906 4.470 0.059 0.000 0.281 281 S C 0.762 175.334 174.600 -0.047 0.000 1.198 281 S CA -0.512 57.653 58.200 -0.058 0.000 1.063 281 S CB 0.480 63.678 63.200 -0.003 0.000 0.972 281 S HN 1.191 nan 8.310 nan 0.000 0.486 282 L N 6.595 127.777 121.223 -0.068 0.000 2.084 282 L HA 0.332 4.707 4.340 0.059 0.000 0.202 282 L C 2.352 179.246 176.870 0.041 0.000 1.074 282 L CA 2.327 57.190 54.840 0.038 0.000 0.757 282 L CB -1.358 40.689 42.059 -0.020 0.000 0.918 282 L HN 0.795 nan 8.230 nan 0.000 0.444 283 A N -1.485 121.233 122.820 -0.170 0.000 1.929 283 A HA -0.163 4.192 4.320 0.059 0.000 0.216 283 A C 2.073 179.618 177.584 -0.065 0.000 1.176 283 A CA 1.477 53.432 52.037 -0.136 0.000 0.628 283 A CB -0.848 17.976 19.000 -0.293 0.000 0.816 283 A HN 0.523 nan 8.150 nan 0.000 0.444 284 Y N -0.017 120.229 120.300 -0.089 0.000 2.153 284 Y HA -0.008 4.577 4.550 0.058 0.000 0.289 284 Y C -0.158 175.566 175.900 -0.293 0.000 1.127 284 Y CA 0.973 58.950 58.100 -0.205 0.000 1.131 284 Y CB -2.064 36.297 38.460 -0.165 0.000 0.995 284 Y HN 0.267 nan 8.280 nan 0.000 0.505 285 P HA -0.151 nan 4.420 nan 0.000 0.218 285 P C 0.468 177.533 177.300 -0.391 0.000 1.148 285 P CA 1.748 64.589 63.100 -0.432 0.000 0.822 285 P CB -0.187 30.994 31.700 -0.866 0.000 0.784 286 Y N -3.283 117.140 120.300 0.205 0.000 2.507 286 Y HA 0.217 4.803 4.550 0.059 0.000 0.254 286 Y C 0.583 176.662 175.900 0.298 0.000 1.171 286 Y CA -0.664 57.574 58.100 0.230 0.000 1.238 286 Y CB -1.334 37.228 38.460 0.169 0.000 1.148 286 Y HN 0.102 nan 8.280 nan 0.000 0.525 287 H N -0.029 119.133 119.070 0.154 0.000 2.713 287 H HA -0.161 4.430 4.556 0.059 0.000 0.311 287 H C -0.181 175.234 175.328 0.145 0.000 1.175 287 H CA 0.312 56.444 56.048 0.140 0.000 1.143 287 H CB -1.494 28.330 29.762 0.104 0.000 1.434 287 H HN 0.291 nan 8.280 nan 0.000 0.418 288 L N 0.913 122.265 121.223 0.214 0.000 2.439 288 L HA 0.229 4.604 4.340 0.059 0.000 0.269 288 L C 0.825 177.762 176.870 0.111 0.000 1.179 288 L CA 0.572 55.508 54.840 0.161 0.000 0.828 288 L CB 0.634 42.779 42.059 0.142 0.000 1.106 288 L HN 0.056 nan 8.230 nan 0.000 0.467 289 K N 1.694 122.151 120.400 0.094 0.000 2.482 289 K HA 0.271 4.626 4.320 0.059 0.000 0.257 289 K C -0.889 175.739 176.600 0.046 0.000 0.969 289 K CA -0.901 55.431 56.287 0.074 0.000 0.842 289 K CB 2.110 34.662 32.500 0.088 0.000 1.359 289 K HN 0.575 nan 8.250 nan 0.000 0.441 290 E N -0.173 120.043 120.200 0.028 0.000 2.442 290 E HA 0.131 4.516 4.350 0.059 0.000 0.262 290 E C 0.618 177.230 176.600 0.020 0.000 1.004 290 E CA 1.386 57.794 56.400 0.013 0.000 0.928 290 E CB 0.094 29.792 29.700 -0.003 0.000 0.937 290 E HN 0.720 nan 8.360 nan 0.000 0.446 291 G N 3.506 112.315 108.800 0.015 0.000 2.213 291 G HA2 -0.282 3.713 3.960 0.059 0.000 0.236 291 G HA3 -0.282 3.713 3.960 0.059 0.000 0.236 291 G C 0.332 175.249 174.900 0.028 0.000 0.991 291 G CA 0.197 45.307 45.100 0.016 0.000 0.629 291 G HN 0.524 nan 8.290 nan 0.000 0.517 292 M N 2.351 121.974 119.600 0.039 0.000 2.248 292 M HA 0.384 4.900 4.480 0.059 0.000 0.337 292 M C 1.395 177.723 176.300 0.047 0.000 1.121 292 M CA 0.431 55.761 55.300 0.049 0.000 1.155 292 M CB 0.822 33.462 32.600 0.067 0.000 1.514 292 M HN 0.549 nan 8.290 nan 0.000 0.452 293 S N 1.714 117.443 115.700 0.047 0.000 2.579 293 S HA 0.575 5.080 4.470 0.059 0.000 0.275 293 S C -0.295 174.338 174.600 0.056 0.000 1.345 293 S CA -0.879 57.348 58.200 0.044 0.000 1.031 293 S CB 0.879 64.102 63.200 0.038 0.000 0.892 293 S HN 0.780 nan 8.310 nan 0.000 0.529 294 A N 2.212 125.063 122.820 0.052 0.000 2.499 294 A HA 0.640 4.995 4.320 0.059 0.000 0.280 294 A C -0.256 177.358 177.584 0.050 0.000 1.135 294 A CA -0.811 51.262 52.037 0.060 0.000 0.744 294 A CB 0.941 19.976 19.000 0.057 0.000 1.213 294 A HN 0.902 nan 8.150 nan 0.000 0.434 295 R N 2.054 122.585 120.500 0.052 0.000 2.514 295 R HA 0.748 5.124 4.340 0.059 0.000 0.301 295 R C -1.910 174.415 176.300 0.043 0.000 0.962 295 R CA -0.394 55.730 56.100 0.040 0.000 0.882 295 R CB 1.890 32.210 30.300 0.033 0.000 1.143 295 R HN 0.576 nan 8.270 nan 0.000 0.452 296 V N 4.805 124.737 119.914 0.030 0.000 2.577 296 V HA 0.436 4.591 4.120 0.059 0.000 0.303 296 V C -1.351 174.752 176.094 0.016 0.000 1.042 296 V CA -0.335 61.981 62.300 0.026 0.000 0.872 296 V CB 1.879 33.712 31.823 0.017 0.000 0.998 296 V HN 0.992 nan 8.190 nan 0.000 0.423 297 E N 5.673 125.884 120.200 0.017 0.000 2.340 297 E HA 0.829 5.214 4.350 0.059 0.000 0.273 297 E C -0.622 175.984 176.600 0.010 0.000 0.891 297 E CA -0.927 55.479 56.400 0.010 0.000 0.757 297 E CB 2.436 32.142 29.700 0.010 0.000 1.231 297 E HN 0.752 nan 8.360 nan 0.000 0.439 298 A N 0.000 122.822 122.820 0.004 0.000 2.254 298 A HA 0.000 4.355 4.320 0.059 0.000 0.244 298 A CA 0.000 52.040 52.037 0.004 0.000 0.836 298 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486