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 3a2l_1_B DATA FIRST_RESID 6 DATA SEQUENCE EIEIRRAPVL GSSMAYRETG AQDAPVVLFL HGNPTSSHIW RNILPLVSPV DATA SEQUENCE AHCIAPDLIG FGQSGKPDIA YRFFDHVRYL DAFIEQRGVT SAYLVAQDWG DATA SEQUENCE TALAFHLAAR RPDFVRGLAF MEFIRPMPTW QDFHXXXXXX XQDHAEAARA DATA SEQUENCE VFRKFRTPGE GEAMILEANA FVERVLPGGI VRKLGDEEMA PYRTPFPTPE DATA SEQUENCE SRRPVLAFPR ELPIAGEPAD VYEALQSAHA ALAASSYPKL LFTGEPGALV DATA SEQUENCE SPEFAERFAA SLTRCALIRL GAGLHYLQED HADAIGRSVA GWIAGIEAVR 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.614 176.600 0.023 0.000 1.382 6 E CA 0.000 56.410 56.400 0.017 0.000 0.976 6 E CB 0.000 29.709 29.700 0.014 0.000 0.812 7 I N 3.252 123.833 120.570 0.018 0.000 2.411 7 I HA 0.407 4.581 4.170 0.006 0.000 0.284 7 I C -0.708 175.416 176.117 0.012 0.000 1.012 7 I CA -0.185 61.129 61.300 0.023 0.000 1.119 7 I CB 1.146 39.156 38.000 0.017 0.000 1.261 7 I HN 0.282 nan 8.210 nan 0.000 0.448 8 E N 7.195 127.404 120.200 0.015 0.000 2.277 8 E HA 0.440 4.793 4.350 0.006 0.000 0.274 8 E C -0.789 175.782 176.600 -0.049 0.000 1.022 8 E CA -0.546 55.846 56.400 -0.013 0.000 0.853 8 E CB 2.321 32.016 29.700 -0.009 0.000 1.086 8 E HN 0.600 nan 8.360 nan 0.000 0.397 9 I N 3.316 123.841 120.570 -0.075 0.000 2.339 9 I HA 0.299 4.473 4.170 0.006 0.000 0.290 9 I C 0.465 176.465 176.117 -0.195 0.000 0.994 9 I CA -0.297 60.929 61.300 -0.123 0.000 1.191 9 I CB 0.912 38.870 38.000 -0.069 0.000 1.343 9 I HN 0.191 nan 8.210 nan 0.000 0.458 10 R N 4.853 125.108 120.500 -0.408 0.000 2.950 10 R HA 0.735 5.079 4.340 0.006 0.000 0.253 10 R C -0.740 175.357 176.300 -0.339 0.000 1.168 10 R CA -1.164 54.666 56.100 -0.450 0.000 1.014 10 R CB 2.288 32.178 30.300 -0.685 0.000 1.228 10 R HN 0.470 nan 8.270 nan 0.000 0.487 11 R N 0.216 120.688 120.500 -0.046 0.000 2.575 11 R HA 0.599 4.942 4.340 0.006 0.000 0.293 11 R C -1.819 174.706 176.300 0.375 0.000 0.983 11 R CA -0.375 55.842 56.100 0.195 0.000 0.887 11 R CB 2.088 32.458 30.300 0.117 0.000 1.184 11 R HN 0.749 nan 8.270 nan 0.000 0.445 12 A N 5.435 128.558 122.820 0.504 0.000 2.330 12 A HA 0.613 4.937 4.320 0.006 0.000 0.327 12 A C -2.509 175.238 177.584 0.270 0.000 1.155 12 A CA -1.977 50.289 52.037 0.382 0.000 0.803 12 A CB 1.138 20.361 19.000 0.372 0.000 1.208 12 A HN 0.568 nan 8.150 nan 0.000 0.477 13 P HA 0.314 nan 4.420 nan 0.000 0.271 13 P C -0.817 176.568 177.300 0.141 0.000 1.220 13 P CA 0.105 63.291 63.100 0.143 0.000 0.768 13 P CB 1.075 32.831 31.700 0.094 0.000 0.848 14 V N 5.651 125.662 119.914 0.161 0.000 2.567 14 V HA 0.133 4.257 4.120 0.006 0.000 0.298 14 V C 0.857 176.994 176.094 0.072 0.000 1.047 14 V CA -0.741 61.643 62.300 0.140 0.000 0.880 14 V CB 1.305 33.290 31.823 0.269 0.000 1.009 14 V HN 0.492 nan 8.190 nan 0.000 0.429 15 L N 4.744 125.935 121.223 -0.054 0.000 3.781 15 L HA -0.286 4.058 4.340 0.006 0.000 0.426 15 L C 1.452 178.312 176.870 -0.017 0.000 1.197 15 L CA 0.909 55.665 54.840 -0.140 0.000 0.907 15 L CB -1.489 40.276 42.059 -0.491 0.000 1.812 15 L HN 1.247 nan 8.230 nan 0.000 0.956 16 G N -1.929 106.890 108.800 0.032 0.000 2.179 16 G HA2 -0.326 3.637 3.960 0.006 0.000 0.260 16 G HA3 -0.326 3.637 3.960 0.006 0.000 0.260 16 G C 0.331 175.288 174.900 0.094 0.000 0.977 16 G CA 0.715 45.847 45.100 0.054 0.000 0.641 16 G HN 0.632 nan 8.290 nan 0.000 0.533 17 S N -1.129 114.662 115.700 0.153 0.000 2.993 17 S HA 0.897 5.371 4.470 0.006 0.000 0.281 17 S C 0.173 174.879 174.600 0.177 0.000 1.033 17 S CA 1.003 59.305 58.200 0.169 0.000 0.950 17 S CB 1.488 64.820 63.200 0.220 0.000 1.349 17 S HN 1.823 nan 8.310 nan 0.000 0.652 18 S N -0.041 115.772 115.700 0.189 0.000 2.556 18 S HA 0.709 5.183 4.470 0.006 0.000 0.271 18 S C -1.303 173.432 174.600 0.225 0.000 1.135 18 S CA -0.842 57.480 58.200 0.204 0.000 0.858 18 S CB 1.170 64.467 63.200 0.162 0.000 1.114 18 S HN 0.609 nan 8.310 nan 0.000 0.468 19 M N 2.217 121.986 119.600 0.281 0.000 2.383 19 M HA 0.682 5.166 4.480 0.006 0.000 0.325 19 M C -0.028 176.453 176.300 0.302 0.000 1.092 19 M CA -0.592 54.856 55.300 0.247 0.000 0.961 19 M CB 2.223 34.931 32.600 0.180 0.000 1.672 19 M HN 0.982 nan 8.290 nan 0.000 0.438 20 A N 2.806 125.754 122.820 0.212 0.000 2.322 20 A HA 0.734 5.058 4.320 0.006 0.000 0.269 20 A C -1.280 176.472 177.584 0.279 0.000 1.094 20 A CA -0.190 51.966 52.037 0.198 0.000 0.807 20 A CB 0.267 19.320 19.000 0.087 0.000 1.047 20 A HN 0.843 nan 8.150 nan 0.000 0.487 21 Y N -1.040 119.338 120.300 0.130 0.000 2.552 21 Y HA 0.717 5.270 4.550 0.006 0.000 0.337 21 Y C -0.555 175.435 175.900 0.151 0.000 1.094 21 Y CA -1.247 56.939 58.100 0.143 0.000 1.028 21 Y CB 1.176 39.797 38.460 0.268 0.000 1.321 21 Y HN 0.638 nan 8.280 nan 0.000 0.456 22 R N 2.144 122.769 120.500 0.209 0.000 2.368 22 R HA 0.475 4.819 4.340 0.006 0.000 0.302 22 R C -1.072 175.368 176.300 0.234 0.000 1.002 22 R CA -0.819 55.352 56.100 0.118 0.000 0.929 22 R CB 1.894 32.251 30.300 0.095 0.000 1.073 22 R HN 0.871 nan 8.270 nan 0.000 0.464 23 E N 1.424 121.733 120.200 0.180 0.000 2.292 23 E HA 0.340 4.694 4.350 0.006 0.000 0.272 23 E C -1.644 175.071 176.600 0.192 0.000 0.881 23 E CA -0.486 56.080 56.400 0.277 0.000 0.754 23 E CB 2.443 32.386 29.700 0.405 0.000 1.201 23 E HN 0.483 nan 8.360 nan 0.000 0.425 24 T N 1.988 116.676 114.554 0.223 0.000 2.886 24 T HA 0.693 5.047 4.350 0.006 0.000 0.330 24 T C -0.824 173.990 174.700 0.189 0.000 1.488 24 T CA 0.525 62.717 62.100 0.152 0.000 1.054 24 T CB 1.280 70.200 68.868 0.087 0.000 1.348 24 T HN 1.063 nan 8.240 nan 0.000 0.489 25 G N 1.128 109.995 108.800 0.112 0.000 2.570 25 G HA2 0.479 4.443 3.960 0.006 0.000 0.686 25 G HA3 0.479 4.443 3.960 0.006 0.000 0.686 25 G C -0.159 174.751 174.900 0.017 0.000 1.257 25 G CA -0.190 44.969 45.100 0.098 0.000 0.846 25 G HN 1.509 nan 8.290 nan 0.000 0.627 26 A N 0.533 123.357 122.820 0.007 0.000 2.477 26 A HA 0.526 4.850 4.320 0.006 0.000 0.246 26 A C 1.454 178.967 177.584 -0.118 0.000 1.078 26 A CA 0.800 52.811 52.037 -0.045 0.000 0.770 26 A CB 0.361 19.356 19.000 -0.009 0.000 1.011 26 A HN 0.761 nan 8.150 nan 0.000 0.494 27 Q N 1.101 120.780 119.800 -0.202 0.000 2.364 27 Q HA -0.139 4.205 4.340 0.006 0.000 0.207 27 Q C 0.285 176.242 176.000 -0.071 0.000 0.970 27 Q CA 1.496 57.139 55.803 -0.266 0.000 0.888 27 Q CB -0.010 28.605 28.738 -0.204 0.000 0.951 27 Q HN 0.987 nan 8.270 nan 0.000 0.469 28 D N -0.960 119.421 120.400 -0.031 0.000 2.358 28 D HA 0.225 4.869 4.640 0.006 0.000 0.224 28 D C 0.078 176.394 176.300 0.026 0.000 1.123 28 D CA -0.154 53.847 54.000 0.003 0.000 0.833 28 D CB 0.067 40.864 40.800 -0.004 0.000 0.946 28 D HN 0.025 nan 8.370 nan 0.000 0.505 29 A N 1.005 123.858 122.820 0.054 0.000 2.299 29 A HA 0.671 4.995 4.320 0.006 0.000 0.332 29 A C -2.449 175.198 177.584 0.105 0.000 1.131 29 A CA -1.554 50.529 52.037 0.075 0.000 0.844 29 A CB 0.600 19.652 19.000 0.087 0.000 1.251 29 A HN 0.030 nan 8.150 nan 0.000 0.486 30 P HA 0.209 nan 4.420 nan 0.000 0.269 30 P C -0.451 176.925 177.300 0.128 0.000 1.209 30 P CA 0.056 63.218 63.100 0.104 0.000 0.776 30 P CB 0.431 32.251 31.700 0.200 0.000 0.876 31 V N 3.138 123.080 119.914 0.047 0.000 2.649 31 V HA 0.175 4.299 4.120 0.006 0.000 0.292 31 V C 0.573 176.687 176.094 0.034 0.000 1.055 31 V CA -0.209 62.082 62.300 -0.014 0.000 1.023 31 V CB 1.461 33.205 31.823 -0.133 0.000 0.992 31 V HN 0.270 nan 8.190 nan 0.000 0.480 32 V N 5.907 125.837 119.914 0.026 0.000 2.531 32 V HA 0.439 4.562 4.120 0.006 0.000 0.301 32 V C -0.354 175.686 176.094 -0.090 0.000 1.034 32 V CA -0.489 61.789 62.300 -0.037 0.000 0.865 32 V CB 1.794 33.561 31.823 -0.093 0.000 0.995 32 V HN 0.634 nan 8.190 nan 0.000 0.424 33 L N 5.096 126.230 121.223 -0.149 0.000 2.287 33 L HA 0.587 4.931 4.340 0.006 0.000 0.287 33 L C -1.139 175.579 176.870 -0.253 0.000 1.022 33 L CA -0.267 54.546 54.840 -0.044 0.000 0.814 33 L CB 1.188 43.294 42.059 0.078 0.000 1.217 33 L HN 0.509 nan 8.230 nan 0.000 0.420 34 F N 4.962 124.790 119.950 -0.203 0.000 2.415 34 F HA 0.462 4.993 4.527 0.007 0.000 0.348 34 F C -0.111 175.561 175.800 -0.213 0.000 1.119 34 F CA -0.487 57.176 58.000 -0.562 0.000 1.069 34 F CB 1.234 39.537 39.000 -1.163 0.000 1.124 34 F HN 0.177 nan 8.300 nan 0.000 0.472 35 L N 4.588 125.894 121.223 0.137 0.000 2.342 35 L HA 0.377 4.721 4.340 0.006 0.000 0.276 35 L C -0.196 177.014 176.870 0.567 0.000 0.997 35 L CA -0.954 54.064 54.840 0.298 0.000 0.838 35 L CB 1.069 43.200 42.059 0.120 0.000 1.224 35 L HN 0.702 nan 8.230 nan 0.000 0.416 36 H N 1.206 120.616 119.070 0.567 0.000 2.509 36 H HA 0.801 5.361 4.556 0.007 0.000 0.360 36 H C 0.255 175.649 175.328 0.109 0.000 1.398 36 H CA -0.105 56.144 56.048 0.335 0.000 1.429 36 H CB 1.091 30.973 29.762 0.200 0.000 1.611 36 H HN 0.497 nan 8.280 nan 0.000 0.606 37 G N -0.595 108.292 108.800 0.146 0.000 3.252 37 G HA2 0.184 4.148 3.960 0.006 0.000 0.181 37 G HA3 0.184 4.148 3.960 0.006 0.000 0.181 37 G C -0.880 174.048 174.900 0.046 0.000 1.187 37 G CA -1.002 44.078 45.100 -0.032 0.000 0.886 37 G HN 0.748 nan 8.290 nan 0.000 0.615 38 N N 1.155 119.887 118.700 0.052 0.000 2.456 38 N HA 0.503 5.247 4.740 0.006 0.000 0.288 38 N C -2.339 173.366 175.510 0.325 0.000 1.059 38 N CA -2.019 51.099 53.050 0.113 0.000 0.946 38 N CB 2.084 40.552 38.487 -0.031 0.000 1.150 38 N HN 0.062 nan 8.380 nan 0.000 0.479 39 P HA 0.188 nan 4.420 nan 0.000 0.215 39 P C -0.563 177.031 177.300 0.489 0.000 1.872 39 P CA -0.265 63.040 63.100 0.342 0.000 0.996 39 P CB -0.135 31.639 31.700 0.123 0.000 1.772 40 T N -2.340 112.456 114.554 0.403 0.000 2.898 40 T HA 0.751 5.105 4.350 0.006 0.000 0.283 40 T C 0.421 175.130 174.700 0.015 0.000 1.059 40 T CA -0.442 61.852 62.100 0.322 0.000 0.958 40 T CB 0.849 69.860 68.868 0.237 0.000 1.594 40 T HN 0.256 nan 8.240 nan 0.000 0.598 41 S N -1.095 114.420 115.700 -0.309 0.000 2.800 41 S HA 0.384 4.858 4.470 0.006 0.000 0.293 41 S C 1.249 175.623 174.600 -0.376 0.000 1.209 41 S CA 0.012 57.734 58.200 -0.796 0.000 0.884 41 S CB 0.573 63.636 63.200 -0.229 0.000 1.244 41 S HN 1.261 nan 8.310 nan 0.000 0.540 42 S N 0.036 115.707 115.700 -0.049 0.000 2.469 42 S HA -0.199 4.275 4.470 0.006 0.000 0.238 42 S C 1.575 176.245 174.600 0.116 0.000 0.998 42 S CA 1.811 60.154 58.200 0.237 0.000 0.957 42 S CB -1.152 62.200 63.200 0.253 0.000 0.764 42 S HN 0.906 nan 8.310 nan 0.000 0.514 43 H N 1.759 120.756 119.070 -0.122 0.000 2.394 43 H HA -0.030 4.527 4.556 0.003 0.000 0.297 43 H C 1.697 176.896 175.328 -0.214 0.000 1.113 43 H CA 1.936 57.850 56.048 -0.223 0.000 1.277 43 H CB -0.562 28.939 29.762 -0.436 0.000 1.370 43 H HN 0.513 nan 8.280 nan 0.000 0.506 44 I N -0.668 119.726 120.570 -0.292 0.000 2.700 44 I HA -0.220 3.954 4.170 0.006 0.000 0.261 44 I C 0.866 176.711 176.117 -0.454 0.000 1.219 44 I CA 0.980 62.053 61.300 -0.378 0.000 1.463 44 I CB -0.082 37.698 38.000 -0.367 0.000 1.092 44 I HN 0.375 nan 8.210 nan 0.000 0.452 45 W N 0.948 122.195 121.300 -0.088 0.000 3.278 45 W HA 0.141 4.808 4.660 0.012 0.000 0.308 45 W C 2.332 178.731 176.519 -0.201 0.000 1.253 45 W CA -0.450 56.810 57.345 -0.141 0.000 1.759 45 W CB -0.069 29.260 29.460 -0.219 0.000 1.093 45 W HN 0.043 nan 8.180 nan 0.000 0.648 46 R N 0.736 121.203 120.500 -0.056 0.000 2.127 46 R HA -0.136 4.208 4.340 0.006 0.000 0.238 46 R C 0.731 176.998 176.300 -0.055 0.000 1.134 46 R CA 1.904 57.959 56.100 -0.075 0.000 0.975 46 R CB -0.931 29.279 30.300 -0.151 0.000 0.865 46 R HN 0.258 nan 8.270 nan 0.000 0.447 47 N N -0.219 118.450 118.700 -0.053 0.000 2.280 47 N HA 0.203 4.947 4.740 0.006 0.000 0.192 47 N C 1.202 176.717 175.510 0.008 0.000 1.109 47 N CA 0.061 53.095 53.050 -0.026 0.000 0.855 47 N CB 0.396 38.861 38.487 -0.037 0.000 0.974 47 N HN 0.217 nan 8.380 nan 0.000 0.482 48 I N -0.027 120.560 120.570 0.030 0.000 3.039 48 I HA -0.036 4.138 4.170 0.006 0.000 0.270 48 I C 1.652 177.762 176.117 -0.011 0.000 1.150 48 I CA 0.277 61.617 61.300 0.066 0.000 1.448 48 I CB 0.102 38.230 38.000 0.213 0.000 1.197 48 I HN 0.064 nan 8.210 nan 0.000 0.450 49 L N 1.421 122.563 121.223 -0.135 0.000 2.021 49 L HA -0.200 4.143 4.340 0.006 0.000 0.215 49 L C -0.447 176.399 176.870 -0.040 0.000 1.074 49 L CA 1.934 56.660 54.840 -0.191 0.000 0.760 49 L CB -2.177 39.759 42.059 -0.205 0.000 0.889 49 L HN 0.212 nan 8.230 nan 0.000 0.433 50 P HA -0.127 nan 4.420 nan 0.000 0.225 50 P C 1.658 178.979 177.300 0.035 0.000 1.148 50 P CA 1.225 64.334 63.100 0.015 0.000 0.779 50 P CB 0.077 31.783 31.700 0.010 0.000 0.780 51 L N -2.276 118.974 121.223 0.045 0.000 2.477 51 L HA 0.029 4.373 4.340 0.006 0.000 0.220 51 L C 1.838 178.762 176.870 0.089 0.000 1.106 51 L CA 0.573 55.452 54.840 0.065 0.000 0.851 51 L CB -0.227 41.874 42.059 0.070 0.000 0.994 51 L HN -0.153 nan 8.230 nan 0.000 0.462 52 V N -1.326 118.654 119.914 0.111 0.000 3.263 52 V HA -0.078 4.045 4.120 0.006 0.000 0.248 52 V C 2.475 178.647 176.094 0.129 0.000 1.145 52 V CA 1.171 63.562 62.300 0.152 0.000 1.107 52 V CB 0.506 32.500 31.823 0.286 0.000 0.797 52 V HN 0.497 nan 8.190 nan 0.000 0.467 53 S N 1.367 117.132 115.700 0.107 0.000 2.419 53 S HA -0.110 4.364 4.470 0.006 0.000 0.235 53 S C -0.239 174.410 174.600 0.082 0.000 1.019 53 S CA 1.364 59.625 58.200 0.103 0.000 0.982 53 S CB -1.621 61.629 63.200 0.083 0.000 0.789 53 S HN 0.499 nan 8.310 nan 0.000 0.490 54 P HA 0.060 nan 4.420 nan 0.000 0.226 54 P C 1.371 178.701 177.300 0.049 0.000 1.153 54 P CA 0.929 64.060 63.100 0.051 0.000 0.777 54 P CB -0.099 31.627 31.700 0.044 0.000 0.794 55 V N -6.192 113.756 119.914 0.057 0.000 3.556 55 V HA 0.713 4.837 4.120 0.006 0.000 0.287 55 V C 0.466 176.592 176.094 0.054 0.000 1.422 55 V CA 0.176 62.502 62.300 0.043 0.000 1.038 55 V CB -0.221 31.615 31.823 0.022 0.000 0.850 55 V HN -0.008 nan 8.190 nan 0.000 0.437 56 A N -0.505 122.370 122.820 0.091 0.000 2.606 56 A HA 0.613 4.936 4.320 0.006 0.000 0.293 56 A C -1.077 176.629 177.584 0.202 0.000 1.082 56 A CA -0.541 51.573 52.037 0.128 0.000 0.685 56 A CB 0.882 19.944 19.000 0.102 0.000 1.284 56 A HN 0.550 nan 8.150 nan 0.000 0.408 57 H N 0.798 119.926 119.070 0.096 0.000 2.911 57 H HA 0.388 4.947 4.556 0.006 0.000 0.273 57 H C -0.741 174.681 175.328 0.157 0.000 1.157 57 H CA -0.467 55.646 56.048 0.107 0.000 1.402 57 H CB 0.115 29.925 29.762 0.080 0.000 1.463 57 H HN 0.661 nan 8.280 nan 0.000 0.475 58 C N 7.425 126.914 119.300 0.314 0.000 2.347 58 C HA 0.374 4.838 4.460 0.006 0.000 0.353 58 C C 0.394 175.528 174.990 0.239 0.000 1.273 58 C CA -0.587 58.616 59.018 0.307 0.000 1.861 58 C CB -0.849 27.070 27.740 0.297 0.000 2.420 58 C HN 0.713 nan 8.230 nan 0.000 0.542 59 I N 3.096 123.813 120.570 0.245 0.000 2.447 59 I HA 0.519 4.693 4.170 0.006 0.000 0.287 59 I C 0.085 176.410 176.117 0.346 0.000 1.023 59 I CA -0.138 61.327 61.300 0.275 0.000 1.083 59 I CB 1.363 39.460 38.000 0.161 0.000 1.245 59 I HN 0.710 nan 8.210 nan 0.000 0.434 60 A N 8.587 131.605 122.820 0.330 0.000 2.586 60 A HA 0.684 5.008 4.320 0.006 0.000 0.320 60 A C -2.723 175.032 177.584 0.285 0.000 1.281 60 A CA -1.454 50.751 52.037 0.279 0.000 0.775 60 A CB 0.277 19.377 19.000 0.167 0.000 1.122 60 A HN 0.320 nan 8.150 nan 0.000 0.470 61 P HA 0.296 nan 4.420 nan 0.000 0.277 61 P C -1.047 176.363 177.300 0.183 0.000 1.240 61 P CA -0.130 62.951 63.100 -0.033 0.000 0.798 61 P CB 1.102 32.405 31.700 -0.661 0.000 0.979 62 D N 1.804 122.310 120.400 0.177 0.000 2.295 62 D HA 0.246 4.889 4.640 0.006 0.000 0.248 62 D C 0.636 177.133 176.300 0.328 0.000 1.154 62 D CA -0.161 54.033 54.000 0.324 0.000 0.857 62 D CB 0.438 41.362 40.800 0.206 0.000 1.117 62 D HN 0.234 nan 8.370 nan 0.000 0.468 63 L N 1.850 123.376 121.223 0.506 0.000 2.499 63 L HA 0.012 4.356 4.340 0.006 0.000 0.281 63 L C 0.977 178.126 176.870 0.465 0.000 1.234 63 L CA -0.519 54.516 54.840 0.325 0.000 0.839 63 L CB 0.205 42.317 42.059 0.088 0.000 1.104 63 L HN 0.322 nan 8.230 nan 0.000 0.500 64 I N 1.936 122.727 120.570 0.369 0.000 2.752 64 I HA 0.086 4.260 4.170 0.006 0.000 0.289 64 I C 1.119 177.501 176.117 0.441 0.000 1.197 64 I CA 1.619 63.040 61.300 0.201 0.000 1.432 64 I CB 0.390 38.174 38.000 -0.360 0.000 1.359 64 I HN 0.763 nan 8.210 nan 0.000 0.571 65 G N 4.890 113.853 108.800 0.271 0.000 2.176 65 G HA2 -0.286 3.678 3.960 0.006 0.000 0.253 65 G HA3 -0.286 3.678 3.960 0.006 0.000 0.253 65 G C 0.154 174.954 174.900 -0.167 0.000 0.979 65 G CA 0.184 45.292 45.100 0.014 0.000 0.641 65 G HN 0.515 nan 8.290 nan 0.000 0.530 66 F N -0.087 119.947 119.950 0.139 0.000 2.575 66 F HA 0.617 5.146 4.527 0.004 0.000 0.330 66 F C 1.477 177.255 175.800 -0.037 0.000 1.056 66 F CA 0.276 58.351 58.000 0.124 0.000 0.964 66 F CB 1.442 40.660 39.000 0.363 0.000 1.258 66 F HN 0.697 nan 8.300 nan 0.000 0.484 67 G N 1.339 110.138 108.800 -0.001 0.000 2.634 67 G HA2 -0.338 3.626 3.960 0.006 0.000 0.309 67 G HA3 -0.338 3.626 3.960 0.006 0.000 0.309 67 G C 0.374 175.209 174.900 -0.109 0.000 1.265 67 G CA 0.581 45.629 45.100 -0.086 0.000 0.998 67 G HN 0.681 nan 8.290 nan 0.000 0.551 68 Q N 0.527 120.301 119.800 -0.043 0.000 2.246 68 Q HA 0.392 4.736 4.340 0.006 0.000 0.202 68 Q C 0.984 176.994 176.000 0.015 0.000 0.883 68 Q CA 0.203 55.983 55.803 -0.037 0.000 0.952 68 Q CB 0.466 29.184 28.738 -0.034 0.000 1.078 68 Q HN 0.374 nan 8.270 nan 0.000 0.493 69 S N 0.480 116.214 115.700 0.056 0.000 2.600 69 S HA 0.313 4.786 4.470 0.006 0.000 0.265 69 S C 0.681 175.321 174.600 0.067 0.000 1.325 69 S CA -0.448 57.810 58.200 0.096 0.000 1.002 69 S CB 0.703 63.995 63.200 0.153 0.000 0.921 69 S HN 0.464 nan 8.310 nan 0.000 0.554 70 G N 0.435 109.287 108.800 0.086 0.000 2.630 70 G HA2 0.222 4.186 3.960 0.006 0.000 0.236 70 G HA3 0.222 4.186 3.960 0.006 0.000 0.236 70 G C -0.634 174.306 174.900 0.066 0.000 1.248 70 G CA -0.377 44.765 45.100 0.070 0.000 0.844 70 G HN 0.605 nan 8.290 nan 0.000 0.588 71 K N 2.320 122.757 120.400 0.062 0.000 2.682 71 K HA 0.219 4.543 4.320 0.006 0.000 0.189 71 K C -2.141 174.526 176.600 0.112 0.000 1.062 71 K CA -1.094 55.255 56.287 0.103 0.000 0.997 71 K CB 1.462 33.987 32.500 0.041 0.000 1.405 71 K HN 0.436 nan 8.250 nan 0.000 0.588 72 P HA 0.033 nan 4.420 nan 0.000 0.274 72 P C -0.566 176.718 177.300 -0.027 0.000 1.246 72 P CA -0.287 62.814 63.100 0.003 0.000 0.795 72 P CB 0.767 32.444 31.700 -0.037 0.000 1.006 73 D N 1.208 121.591 120.400 -0.027 0.000 2.470 73 D HA 0.261 4.905 4.640 0.006 0.000 0.226 73 D C 0.112 176.344 176.300 -0.114 0.000 1.196 73 D CA -0.025 53.957 54.000 -0.030 0.000 0.979 73 D CB -0.839 39.958 40.800 -0.006 0.000 1.059 73 D HN 0.322 nan 8.370 nan 0.000 0.515 74 I N -1.862 118.552 120.570 -0.259 0.000 3.279 74 I HA 0.635 4.809 4.170 0.006 0.000 0.315 74 I C 0.700 176.607 176.117 -0.350 0.000 1.187 74 I CA -1.199 59.879 61.300 -0.370 0.000 0.953 74 I CB 1.688 39.349 38.000 -0.565 0.000 1.279 74 I HN -0.066 nan 8.210 nan 0.000 0.465 75 A N 0.980 123.650 122.820 -0.249 0.000 2.072 75 A HA 0.141 4.464 4.320 0.006 0.000 0.216 75 A C 0.713 178.276 177.584 -0.035 0.000 1.156 75 A CA 0.575 52.558 52.037 -0.090 0.000 0.701 75 A CB -0.840 18.133 19.000 -0.047 0.000 0.816 75 A HN 0.883 nan 8.150 nan 0.000 0.458 76 Y N -0.836 119.334 120.300 -0.217 0.000 3.589 76 Y HA -0.246 4.309 4.550 0.008 0.000 0.218 76 Y C 0.887 176.586 175.900 -0.336 0.000 1.234 76 Y CA 0.558 58.441 58.100 -0.362 0.000 1.576 76 Y CB -2.210 36.065 38.460 -0.308 0.000 1.487 76 Y HN 0.412 nan 8.280 nan 0.000 0.616 77 R N -0.365 120.062 120.500 -0.122 0.000 2.738 77 R HA 0.175 4.519 4.340 0.006 0.000 0.275 77 R C 1.459 177.726 176.300 -0.055 0.000 1.121 77 R CA -0.049 56.015 56.100 -0.059 0.000 1.207 77 R CB 0.014 30.349 30.300 0.058 0.000 1.141 77 R HN 0.216 nan 8.270 nan 0.000 0.571 78 F N 0.916 120.744 119.950 -0.203 0.000 2.095 78 F HA -0.206 4.325 4.527 0.006 0.000 0.298 78 F C 1.524 177.218 175.800 -0.176 0.000 1.104 78 F CA 1.533 59.400 58.000 -0.222 0.000 1.232 78 F CB -0.196 38.576 39.000 -0.380 0.000 0.987 78 F HN 0.380 nan 8.300 nan 0.000 0.475 79 F N 0.907 120.809 119.950 -0.081 0.000 2.365 79 F HA -0.142 4.389 4.527 0.007 0.000 0.300 79 F C 2.315 178.034 175.800 -0.134 0.000 1.090 79 F CA 1.216 59.108 58.000 -0.179 0.000 1.408 79 F CB -0.991 38.001 39.000 -0.014 0.000 1.060 79 F HN 0.030 nan 8.300 nan 0.000 0.534 80 D N -0.891 119.519 120.400 0.016 0.000 2.097 80 D HA -0.165 4.479 4.640 0.006 0.000 0.197 80 D C 2.195 178.488 176.300 -0.011 0.000 0.984 80 D CA 1.300 55.286 54.000 -0.024 0.000 0.826 80 D CB -0.505 40.171 40.800 -0.206 0.000 0.973 80 D HN 0.334 nan 8.370 nan 0.000 0.460 81 H N 0.580 119.627 119.070 -0.038 0.000 2.387 81 H HA -0.064 4.496 4.556 0.007 0.000 0.299 81 H C 2.449 177.766 175.328 -0.018 0.000 1.099 81 H CA 0.572 56.618 56.048 -0.004 0.000 1.315 81 H CB -0.240 29.517 29.762 -0.008 0.000 1.380 81 H HN 0.009 nan 8.280 nan 0.000 0.513 82 V N 1.115 120.979 119.914 -0.085 0.000 2.255 82 V HA -0.291 3.833 4.120 0.006 0.000 0.247 82 V C 2.614 178.742 176.094 0.056 0.000 1.051 82 V CA 1.916 64.183 62.300 -0.055 0.000 1.018 82 V CB -0.422 31.340 31.823 -0.101 0.000 0.641 82 V HN 0.323 nan 8.190 nan 0.000 0.445 83 R N -1.408 119.130 120.500 0.063 0.000 2.073 83 R HA -0.169 4.175 4.340 0.006 0.000 0.234 83 R C 2.325 178.611 176.300 -0.023 0.000 1.134 83 R CA 2.088 58.191 56.100 0.006 0.000 0.952 83 R CB -0.492 29.785 30.300 -0.038 0.000 0.850 83 R HN 0.551 nan 8.270 nan 0.000 0.433 84 Y N 0.146 120.451 120.300 0.009 0.000 2.200 84 Y HA -0.200 4.355 4.550 0.007 0.000 0.290 84 Y C 2.169 178.133 175.900 0.107 0.000 1.137 84 Y CA 0.992 59.123 58.100 0.052 0.000 1.163 84 Y CB -0.193 38.293 38.460 0.044 0.000 0.988 84 Y HN 0.052 nan 8.280 nan 0.000 0.518 85 L N 0.128 121.497 121.223 0.243 0.000 2.056 85 L HA -0.196 4.148 4.340 0.006 0.000 0.207 85 L C 1.649 178.613 176.870 0.158 0.000 1.078 85 L CA 1.868 56.828 54.840 0.200 0.000 0.749 85 L CB -0.693 41.450 42.059 0.140 0.000 0.901 85 L HN 0.069 nan 8.230 nan 0.000 0.433 86 D N -0.113 120.329 120.400 0.069 0.000 2.097 86 D HA -0.148 4.495 4.640 0.006 0.000 0.195 86 D C 2.205 178.503 176.300 -0.003 0.000 0.989 86 D CA 1.571 55.565 54.000 -0.010 0.000 0.827 86 D CB -0.189 40.589 40.800 -0.037 0.000 0.966 86 D HN 0.486 nan 8.370 nan 0.000 0.456 87 A N 0.117 122.943 122.820 0.010 0.000 1.933 87 A HA -0.153 4.170 4.320 0.006 0.000 0.218 87 A C 2.094 179.711 177.584 0.055 0.000 1.175 87 A CA 0.899 52.931 52.037 -0.008 0.000 0.628 87 A CB -0.913 18.041 19.000 -0.077 0.000 0.814 87 A HN 0.264 nan 8.150 nan 0.000 0.444 88 F N 0.724 120.672 119.950 -0.004 0.000 2.102 88 F HA -0.164 4.367 4.527 0.007 0.000 0.298 88 F C 1.948 177.723 175.800 -0.042 0.000 1.105 88 F CA 1.766 59.764 58.000 -0.003 0.000 1.239 88 F CB -0.284 38.738 39.000 0.037 0.000 0.991 88 F HN 0.180 nan 8.300 nan 0.000 0.474 89 I N 0.331 120.887 120.570 -0.023 0.000 2.163 89 I HA -0.313 3.861 4.170 0.006 0.000 0.243 89 I C 2.431 178.455 176.117 -0.155 0.000 1.085 89 I CA 1.958 63.191 61.300 -0.112 0.000 1.347 89 I CB -0.563 37.413 38.000 -0.039 0.000 1.044 89 I HN 0.243 nan 8.210 nan 0.000 0.408 90 E N 0.746 120.879 120.200 -0.113 0.000 2.051 90 E HA -0.286 4.068 4.350 0.006 0.000 0.192 90 E C 2.234 178.760 176.600 -0.123 0.000 0.991 90 E CA 1.381 57.725 56.400 -0.093 0.000 0.799 90 E CB -0.210 29.448 29.700 -0.070 0.000 0.748 90 E HN 0.285 nan 8.360 nan 0.000 0.449 91 Q N 0.070 119.774 119.800 -0.161 0.000 2.124 91 Q HA -0.129 4.214 4.340 0.006 0.000 0.202 91 Q C 1.691 177.552 176.000 -0.231 0.000 0.977 91 Q CA 1.232 56.936 55.803 -0.165 0.000 0.850 91 Q CB 0.011 28.669 28.738 -0.132 0.000 0.901 91 Q HN 0.173 nan 8.270 nan 0.000 0.429 92 R N -0.758 119.500 120.500 -0.404 0.000 2.307 92 R HA 0.054 4.398 4.340 0.006 0.000 0.199 92 R C 1.156 177.345 176.300 -0.184 0.000 1.000 92 R CA 0.697 56.567 56.100 -0.383 0.000 1.023 92 R CB -0.721 29.174 30.300 -0.675 0.000 0.908 92 R HN 0.414 nan 8.270 nan 0.000 0.473 93 G N 1.058 109.777 108.800 -0.135 0.000 2.249 93 G HA2 -0.262 3.702 3.960 0.006 0.000 0.273 93 G HA3 -0.262 3.702 3.960 0.006 0.000 0.273 93 G C 0.063 174.946 174.900 -0.029 0.000 1.036 93 G CA 0.410 45.474 45.100 -0.060 0.000 0.824 93 G HN 0.166 nan 8.290 nan 0.000 0.504 94 V N 0.853 120.752 119.914 -0.024 0.000 2.488 94 V HA 0.454 4.577 4.120 0.006 0.000 0.277 94 V C 1.636 177.819 176.094 0.148 0.000 1.046 94 V CA 0.863 63.184 62.300 0.035 0.000 0.986 94 V CB 1.169 33.029 31.823 0.061 0.000 0.989 94 V HN 0.709 nan 8.190 nan 0.000 0.475 95 T N -0.289 114.290 114.554 0.041 0.000 2.990 95 T HA 0.215 4.569 4.350 0.006 0.000 0.249 95 T C 0.568 175.184 174.700 -0.140 0.000 1.039 95 T CA 0.455 62.591 62.100 0.059 0.000 1.036 95 T CB 0.332 69.201 68.868 0.002 0.000 0.994 95 T HN 0.809 nan 8.240 nan 0.000 0.489 96 S N -0.118 115.283 115.700 -0.497 0.000 2.547 96 S HA 0.793 5.266 4.470 0.006 0.000 0.270 96 S C -1.474 172.562 174.600 -0.940 0.000 1.150 96 S CA -0.414 57.186 58.200 -1.000 0.000 0.850 96 S CB 1.572 64.450 63.200 -0.536 0.000 1.118 96 S HN 1.126 nan 8.310 nan 0.000 0.461 97 A N 1.272 123.426 122.820 -1.109 0.000 2.604 97 A HA 0.710 5.034 4.320 0.006 0.000 0.295 97 A C -1.774 175.506 177.584 -0.507 0.000 1.067 97 A CA -0.816 50.863 52.037 -0.598 0.000 0.683 97 A CB 0.578 19.357 19.000 -0.369 0.000 1.281 97 A HN 0.831 nan 8.150 nan 0.000 0.407 98 Y N 0.491 120.657 120.300 -0.224 0.000 2.397 98 Y HA 0.462 5.016 4.550 0.007 0.000 0.335 98 Y C 0.446 176.270 175.900 -0.127 0.000 1.213 98 Y CA 0.534 58.552 58.100 -0.135 0.000 1.391 98 Y CB 0.644 39.056 38.460 -0.080 0.000 1.293 98 Y HN 0.483 nan 8.280 nan 0.000 0.557 99 L N 3.378 124.654 121.223 0.088 0.000 2.322 99 L HA 0.624 4.968 4.340 0.006 0.000 0.281 99 L C -1.037 175.818 176.870 -0.025 0.000 1.014 99 L CA -0.993 53.847 54.840 0.001 0.000 0.815 99 L CB 1.424 43.501 42.059 0.030 0.000 1.247 99 L HN 0.281 nan 8.230 nan 0.000 0.421 100 V N 2.339 122.101 119.914 -0.253 0.000 2.444 100 V HA 0.849 4.973 4.120 0.006 0.000 0.294 100 V C -0.143 175.869 176.094 -0.136 0.000 1.022 100 V CA -0.357 61.786 62.300 -0.262 0.000 0.850 100 V CB 1.525 32.909 31.823 -0.732 0.000 0.992 100 V HN 0.902 nan 8.190 nan 0.000 0.426 101 A N 4.232 127.146 122.820 0.155 0.000 2.572 101 A HA 0.910 5.234 4.320 0.006 0.000 0.295 101 A C -1.262 176.546 177.584 0.374 0.000 1.072 101 A CA -0.572 51.630 52.037 0.276 0.000 0.691 101 A CB 2.470 21.523 19.000 0.089 0.000 1.291 101 A HN 0.621 nan 8.150 nan 0.000 0.404 102 Q N 1.083 121.085 119.800 0.338 0.000 2.379 102 Q HA 0.478 4.821 4.340 0.006 0.000 0.278 102 Q C -0.401 175.623 176.000 0.041 0.000 1.068 102 Q CA 0.367 56.264 55.803 0.157 0.000 0.816 102 Q CB 2.241 31.024 28.738 0.075 0.000 1.387 102 Q HN 1.081 nan 8.270 nan 0.000 0.413 103 D N 1.007 121.381 120.400 -0.044 0.000 3.528 103 D HA -0.294 4.350 4.640 0.006 0.000 0.163 103 D C 0.162 176.349 176.300 -0.189 0.000 1.069 103 D CA 2.341 56.300 54.000 -0.067 0.000 1.082 103 D CB -1.067 39.767 40.800 0.057 0.000 0.538 103 D HN 0.706 nan 8.370 nan 0.000 0.579 104 W N 0.290 121.453 121.300 -0.229 0.000 2.387 104 W HA 0.064 4.726 4.660 0.004 0.000 0.272 104 W C 2.473 178.863 176.519 -0.214 0.000 1.224 104 W CA 0.977 58.108 57.345 -0.358 0.000 1.210 104 W CB -0.614 28.255 29.460 -0.985 0.000 1.125 104 W HN 0.442 nan 8.180 nan 0.000 0.572 105 G N -0.158 108.649 108.800 0.013 0.000 2.450 105 G HA2 -0.336 3.628 3.960 0.006 0.000 0.220 105 G HA3 -0.336 3.628 3.960 0.006 0.000 0.220 105 G C 1.485 176.359 174.900 -0.043 0.000 1.130 105 G CA 1.840 46.958 45.100 0.029 0.000 0.760 105 G HN 0.337 nan 8.290 nan 0.000 0.557 106 T N -1.054 113.408 114.554 -0.153 0.000 2.857 106 T HA 0.256 4.610 4.350 0.006 0.000 0.266 106 T C 2.582 176.835 174.700 -0.746 0.000 1.048 106 T CA 1.549 63.325 62.100 -0.539 0.000 1.139 106 T CB -0.333 68.243 68.868 -0.486 0.000 0.874 106 T HN 0.314 nan 8.240 nan 0.000 0.455 107 A N 1.700 124.356 122.820 -0.275 0.000 1.902 107 A HA 0.159 4.482 4.320 0.006 0.000 0.217 107 A C 2.427 180.193 177.584 0.303 0.000 1.181 107 A CA 1.343 53.378 52.037 -0.003 0.000 0.623 107 A CB -0.946 18.031 19.000 -0.038 0.000 0.818 107 A HN 0.541 nan 8.150 nan 0.000 0.443 108 L N -0.891 120.535 121.223 0.339 0.000 2.046 108 L HA -0.179 4.164 4.340 0.006 0.000 0.208 108 L C 3.075 180.054 176.870 0.182 0.000 1.077 108 L CA 1.084 56.119 54.840 0.326 0.000 0.747 108 L CB -0.474 41.709 42.059 0.207 0.000 0.896 108 L HN 0.433 nan 8.230 nan 0.000 0.432 109 A N -0.250 122.576 122.820 0.010 0.000 1.898 109 A HA -0.160 4.164 4.320 0.006 0.000 0.216 109 A C 1.999 179.633 177.584 0.083 0.000 1.181 109 A CA 1.248 53.272 52.037 -0.021 0.000 0.620 109 A CB -0.637 18.283 19.000 -0.133 0.000 0.819 109 A HN 0.276 nan 8.150 nan 0.000 0.442 110 F N -0.443 119.529 119.950 0.036 0.000 2.134 110 F HA -0.086 4.445 4.527 0.007 0.000 0.299 110 F C 2.245 178.102 175.800 0.095 0.000 1.097 110 F CA 1.306 59.293 58.000 -0.022 0.000 1.264 110 F CB -1.379 37.537 39.000 -0.140 0.000 1.001 110 F HN 0.492 nan 8.300 nan 0.000 0.479 111 H N -0.208 119.043 119.070 0.301 0.000 2.389 111 H HA -0.102 4.458 4.556 0.006 0.000 0.299 111 H C 2.090 177.519 175.328 0.168 0.000 1.081 111 H CA 1.360 57.577 56.048 0.281 0.000 1.345 111 H CB -0.352 29.678 29.762 0.446 0.000 1.393 111 H HN 0.122 nan 8.280 nan 0.000 0.520 112 L N 0.453 121.734 121.223 0.096 0.000 1.994 112 L HA -0.040 4.304 4.340 0.006 0.000 0.208 112 L C 2.435 179.272 176.870 -0.054 0.000 1.071 112 L CA 2.115 56.923 54.840 -0.054 0.000 0.745 112 L CB -1.378 40.647 42.059 -0.057 0.000 0.892 112 L HN 0.342 nan 8.230 nan 0.000 0.431 113 A N -0.628 122.207 122.820 0.025 0.000 1.972 113 A HA -0.085 4.239 4.320 0.006 0.000 0.219 113 A C 2.402 180.024 177.584 0.062 0.000 1.169 113 A CA 1.733 53.790 52.037 0.034 0.000 0.635 113 A CB -1.089 17.951 19.000 0.066 0.000 0.810 113 A HN 0.595 nan 8.150 nan 0.000 0.446 114 A N -0.472 122.379 122.820 0.051 0.000 1.968 114 A HA -0.070 4.254 4.320 0.006 0.000 0.217 114 A C 2.232 179.806 177.584 -0.017 0.000 1.169 114 A CA 1.338 53.395 52.037 0.033 0.000 0.638 114 A CB -0.294 18.740 19.000 0.057 0.000 0.812 114 A HN 0.554 nan 8.150 nan 0.000 0.446 115 R N -1.310 119.139 120.500 -0.086 0.000 2.140 115 R HA 0.167 4.511 4.340 0.006 0.000 0.213 115 R C 0.358 176.621 176.300 -0.061 0.000 1.059 115 R CA 0.615 56.655 56.100 -0.100 0.000 1.000 115 R CB 0.168 30.354 30.300 -0.191 0.000 0.910 115 R HN 0.236 nan 8.270 nan 0.000 0.455 116 R N 0.606 121.075 120.500 -0.053 0.000 2.674 116 R HA 0.177 4.521 4.340 0.006 0.000 0.270 116 R C -2.166 174.156 176.300 0.037 0.000 1.492 116 R CA -1.164 54.923 56.100 -0.021 0.000 1.624 116 R CB 1.330 31.580 30.300 -0.083 0.000 1.307 116 R HN 0.054 nan 8.270 nan 0.000 0.683 117 P HA -0.192 nan 4.420 nan 0.000 0.222 117 P C 0.546 177.878 177.300 0.053 0.000 1.147 117 P CA 1.237 64.382 63.100 0.075 0.000 0.790 117 P CB 0.244 32.018 31.700 0.123 0.000 0.780 118 D N -0.814 119.618 120.400 0.052 0.000 2.310 118 D HA -0.184 4.460 4.640 0.006 0.000 0.212 118 D C 1.748 178.060 176.300 0.020 0.000 0.965 118 D CA 0.427 54.444 54.000 0.028 0.000 0.879 118 D CB -1.089 39.727 40.800 0.027 0.000 0.921 118 D HN 0.175 nan 8.370 nan 0.000 0.510 119 F N 1.709 121.592 119.950 -0.113 0.000 2.367 119 F HA 0.061 4.591 4.527 0.006 0.000 0.298 119 F C 0.635 176.311 175.800 -0.206 0.000 1.094 119 F CA 0.252 58.170 58.000 -0.137 0.000 1.409 119 F CB 0.315 39.246 39.000 -0.114 0.000 1.064 119 F HN -0.300 nan 8.300 nan 0.000 0.528 120 V N 3.159 122.988 119.914 -0.142 0.000 2.405 120 V HA 0.119 4.242 4.120 0.006 0.000 0.264 120 V C 1.014 176.839 176.094 -0.448 0.000 1.048 120 V CA -0.065 62.016 62.300 -0.365 0.000 0.966 120 V CB 0.840 32.297 31.823 -0.610 0.000 1.015 120 V HN 0.255 nan 8.190 nan 0.000 0.477 121 R N 3.190 123.330 120.500 -0.600 0.000 2.153 121 R HA 0.285 4.629 4.340 0.006 0.000 0.218 121 R C 0.938 176.902 176.300 -0.559 0.000 1.072 121 R CA 0.809 56.447 56.100 -0.771 0.000 0.990 121 R CB 0.255 29.666 30.300 -1.482 0.000 0.889 121 R HN 0.831 nan 8.270 nan 0.000 0.452 122 G N 0.096 108.723 108.800 -0.288 0.000 2.355 122 G HA2 0.364 4.328 3.960 0.006 0.000 0.296 122 G HA3 0.364 4.328 3.960 0.006 0.000 0.296 122 G C -2.437 172.728 174.900 0.442 0.000 1.507 122 G CA -0.875 44.400 45.100 0.292 0.000 0.823 122 G HN -0.000 nan 8.290 nan 0.000 0.569 123 L N 0.882 122.518 121.223 0.687 0.000 2.404 123 L HA 0.891 5.235 4.340 0.006 0.000 0.272 123 L C -0.016 177.147 176.870 0.488 0.000 0.980 123 L CA -0.637 54.486 54.840 0.472 0.000 0.836 123 L CB 1.439 43.721 42.059 0.371 0.000 1.238 123 L HN 1.324 nan 8.230 nan 0.000 0.408 124 A N 5.580 128.595 122.820 0.326 0.000 2.288 124 A HA 0.839 5.163 4.320 0.006 0.000 0.320 124 A C -0.975 176.861 177.584 0.420 0.000 1.217 124 A CA -0.380 51.755 52.037 0.163 0.000 0.840 124 A CB 0.185 19.187 19.000 0.003 0.000 1.179 124 A HN 0.829 nan 8.150 nan 0.000 0.504 125 F N 0.558 120.615 119.950 0.179 0.000 2.662 125 F HA 0.875 5.406 4.527 0.007 0.000 0.312 125 F C -0.809 175.187 175.800 0.326 0.000 1.113 125 F CA -1.293 56.845 58.000 0.230 0.000 0.951 125 F CB 1.742 40.853 39.000 0.184 0.000 1.344 125 F HN 0.695 nan 8.300 nan 0.000 0.462 126 M N 0.252 120.056 119.600 0.340 0.000 2.562 126 M HA 0.444 4.928 4.480 0.006 0.000 0.281 126 M C -1.265 175.155 176.300 0.201 0.000 1.195 126 M CA -0.665 54.765 55.300 0.216 0.000 0.888 126 M CB 2.252 34.953 32.600 0.167 0.000 1.731 126 M HN 0.782 nan 8.290 nan 0.000 0.493 127 E N 1.744 121.983 120.200 0.065 0.000 2.228 127 E HA -0.179 4.175 4.350 0.006 0.000 0.213 127 E C -1.364 175.209 176.600 -0.046 0.000 1.282 127 E CA 1.143 57.480 56.400 -0.106 0.000 0.707 127 E CB -1.702 27.860 29.700 -0.230 0.000 1.150 127 E HN 0.614 nan 8.360 nan 0.000 0.362 128 F N -1.660 118.317 119.950 0.044 0.000 2.380 128 F HA 0.672 5.203 4.527 0.007 0.000 0.321 128 F C 0.747 176.546 175.800 -0.002 0.000 1.103 128 F CA -1.390 56.661 58.000 0.086 0.000 1.067 128 F CB 0.708 39.959 39.000 0.418 0.000 1.265 128 F HN -0.073 nan 8.300 nan 0.000 0.517 129 I N 2.470 123.151 120.570 0.184 0.000 2.396 129 I HA 0.435 4.608 4.170 0.006 0.000 0.292 129 I C -0.145 176.134 176.117 0.270 0.000 0.999 129 I CA -0.712 60.550 61.300 -0.062 0.000 1.310 129 I CB 1.278 38.993 38.000 -0.475 0.000 1.404 129 I HN 0.795 nan 8.210 nan 0.000 0.496 130 R N 5.533 126.027 120.500 -0.010 0.000 2.808 130 R HA 0.664 5.008 4.340 0.006 0.000 0.272 130 R C -3.083 173.043 176.300 -0.291 0.000 0.995 130 R CA -2.142 53.852 56.100 -0.177 0.000 0.917 130 R CB 1.045 31.153 30.300 -0.321 0.000 1.217 130 R HN 0.118 nan 8.270 nan 0.000 0.471 131 P HA 0.052 nan 4.420 nan 0.000 0.265 131 P C -0.943 176.186 177.300 -0.284 0.000 1.193 131 P CA 0.242 63.005 63.100 -0.562 0.000 0.765 131 P CB 0.464 31.657 31.700 -0.844 0.000 0.823 132 M N 5.877 125.410 119.600 -0.111 0.000 2.018 132 M HA 0.268 4.752 4.480 0.006 0.000 0.311 132 M C -1.819 174.519 176.300 0.063 0.000 0.928 132 M CA -1.907 53.353 55.300 -0.067 0.000 0.911 132 M CB 2.325 34.835 32.600 -0.150 0.000 1.447 132 M HN 0.169 nan 8.290 nan 0.000 0.407 133 P HA -0.120 nan 4.420 nan 0.000 0.216 133 P C 0.251 177.536 177.300 -0.024 0.000 1.150 133 P CA 1.310 64.454 63.100 0.073 0.000 0.843 133 P CB 0.095 31.829 31.700 0.057 0.000 0.787 134 T N -7.242 107.284 114.554 -0.047 0.000 2.865 134 T HA 0.258 4.612 4.350 0.006 0.000 0.294 134 T C 0.033 174.680 174.700 -0.088 0.000 1.119 134 T CA -0.829 61.246 62.100 -0.041 0.000 1.007 134 T CB 0.218 69.111 68.868 0.041 0.000 1.225 134 T HN -0.086 nan 8.240 nan 0.000 0.515 135 W N 0.598 121.906 121.300 0.015 0.000 2.364 135 W HA -0.028 4.635 4.660 0.005 0.000 0.281 135 W C 2.462 179.010 176.519 0.048 0.000 1.219 135 W CA 0.592 57.955 57.345 0.031 0.000 1.220 135 W CB -0.235 29.227 29.460 0.004 0.000 1.127 135 W HN 0.594 nan 8.180 nan 0.000 0.556 136 Q N -0.167 119.746 119.800 0.188 0.000 2.364 136 Q HA -0.135 4.209 4.340 0.006 0.000 0.209 136 Q C 0.918 176.924 176.000 0.011 0.000 0.977 136 Q CA 1.204 57.061 55.803 0.089 0.000 0.885 136 Q CB -0.507 28.262 28.738 0.050 0.000 0.941 136 Q HN 0.455 nan 8.270 nan 0.000 0.464 137 D N -1.038 119.354 120.400 -0.014 0.000 2.339 137 D HA 0.010 4.653 4.640 0.006 0.000 0.217 137 D C -0.385 175.847 176.300 -0.114 0.000 1.050 137 D CA -0.035 53.896 54.000 -0.115 0.000 0.856 137 D CB 0.128 40.849 40.800 -0.131 0.000 0.922 137 D HN 0.078 nan 8.370 nan 0.000 0.518 138 F N 2.819 122.672 119.950 -0.162 0.000 2.361 138 F HA 0.199 4.730 4.527 0.006 0.000 0.364 138 F C 0.464 176.269 175.800 0.007 0.000 1.120 138 F CA -0.299 57.620 58.000 -0.134 0.000 1.102 138 F CB -0.013 38.892 39.000 -0.158 0.000 1.183 138 F HN 0.009 nan 8.300 nan 0.000 0.476 148 D N 0.227 120.541 120.400 -0.142 0.000 2.265 148 D HA -0.169 4.475 4.640 0.006 0.000 0.208 148 D C 1.384 177.655 176.300 -0.049 0.000 0.977 148 D CA 1.404 55.364 54.000 -0.066 0.000 0.871 148 D CB 0.044 40.839 40.800 -0.008 0.000 0.925 148 D HN 0.572 nan 8.370 nan 0.000 0.485 149 H N -0.981 118.084 119.070 -0.008 0.000 2.556 149 H HA 0.313 4.872 4.556 0.005 0.000 0.268 149 H C 0.269 175.595 175.328 -0.002 0.000 0.996 149 H CA 0.799 56.843 56.048 -0.006 0.000 1.157 149 H CB 0.175 29.931 29.762 -0.009 0.000 1.355 149 H HN 0.034 nan 8.280 nan 0.000 0.597 150 A N 1.696 124.337 122.820 -0.298 0.000 2.985 150 A HA 0.159 4.483 4.320 0.006 0.000 0.303 150 A C 1.179 178.704 177.584 -0.098 0.000 1.048 150 A CA -0.610 51.332 52.037 -0.159 0.000 1.016 150 A CB 0.172 19.057 19.000 -0.192 0.000 1.118 150 A HN 0.207 nan 8.150 nan 0.000 0.529 151 E N 0.591 120.756 120.200 -0.058 0.000 2.171 151 E HA -0.245 4.109 4.350 0.006 0.000 0.197 151 E C 2.179 178.743 176.600 -0.061 0.000 0.997 151 E CA 1.363 57.737 56.400 -0.044 0.000 0.810 151 E CB -0.214 29.465 29.700 -0.035 0.000 0.738 151 E HN 0.735 nan 8.360 nan 0.000 0.467 152 A N 1.630 124.415 122.820 -0.059 0.000 1.908 152 A HA -0.141 4.183 4.320 0.006 0.000 0.218 152 A C 2.472 180.004 177.584 -0.088 0.000 1.181 152 A CA 2.147 54.141 52.037 -0.072 0.000 0.627 152 A CB -0.595 18.375 19.000 -0.051 0.000 0.818 152 A HN 0.294 nan 8.150 nan 0.000 0.445 153 A N -0.266 122.500 122.820 -0.089 0.000 1.902 153 A HA -0.175 4.149 4.320 0.006 0.000 0.217 153 A C 2.237 179.879 177.584 0.096 0.000 1.181 153 A CA 1.600 53.586 52.037 -0.086 0.000 0.623 153 A CB -0.456 18.275 19.000 -0.447 0.000 0.818 153 A HN 0.572 nan 8.150 nan 0.000 0.443 154 R N -0.531 120.014 120.500 0.074 0.000 2.081 154 R HA -0.054 4.290 4.340 0.006 0.000 0.235 154 R C 2.472 178.619 176.300 -0.256 0.000 1.131 154 R CA 1.204 57.372 56.100 0.113 0.000 0.960 154 R CB -0.453 29.926 30.300 0.132 0.000 0.856 154 R HN 0.511 nan 8.270 nan 0.000 0.436 155 A N 0.647 123.329 122.820 -0.230 0.000 1.898 155 A HA -0.099 4.225 4.320 0.006 0.000 0.216 155 A C 2.354 179.739 177.584 -0.332 0.000 1.181 155 A CA 1.254 53.113 52.037 -0.297 0.000 0.620 155 A CB -0.519 18.355 19.000 -0.209 0.000 0.819 155 A HN 0.108 nan 8.150 nan 0.000 0.442 156 V N -1.312 118.409 119.914 -0.322 0.000 2.295 156 V HA -0.250 3.873 4.120 0.006 0.000 0.246 156 V C 2.311 177.859 176.094 -0.910 0.000 1.049 156 V CA 2.178 64.125 62.300 -0.589 0.000 1.024 156 V CB -0.908 30.565 31.823 -0.584 0.000 0.648 156 V HN 0.570 nan 8.190 nan 0.000 0.447 157 F N -0.058 119.543 119.950 -0.581 0.000 2.259 157 F HA -0.041 4.488 4.527 0.004 0.000 0.298 157 F C 2.557 178.256 175.800 -0.168 0.000 1.088 157 F CA 1.224 59.030 58.000 -0.325 0.000 1.358 157 F CB -0.388 38.560 39.000 -0.086 0.000 1.040 157 F HN -0.053 nan 8.300 nan 0.000 0.505 158 R N 0.357 120.650 120.500 -0.344 0.000 2.105 158 R HA -0.181 4.163 4.340 0.006 0.000 0.239 158 R C 2.068 178.276 176.300 -0.155 0.000 1.135 158 R CA 1.540 57.397 56.100 -0.404 0.000 0.967 158 R CB -0.240 29.622 30.300 -0.732 0.000 0.861 158 R HN 0.270 nan 8.270 nan 0.000 0.442 159 K N -0.513 119.758 120.400 -0.215 0.000 2.062 159 K HA -0.073 4.251 4.320 0.006 0.000 0.205 159 K C 1.884 178.517 176.600 0.056 0.000 1.051 159 K CA 1.064 57.281 56.287 -0.117 0.000 0.941 159 K CB -0.121 32.269 32.500 -0.183 0.000 0.719 159 K HN 0.015 nan 8.250 nan 0.000 0.440 160 F N 1.586 121.492 119.950 -0.073 0.000 2.120 160 F HA -0.179 4.350 4.527 0.004 0.000 0.300 160 F C 1.949 177.781 175.800 0.053 0.000 1.095 160 F CA 1.358 59.341 58.000 -0.029 0.000 1.249 160 F CB -0.608 38.352 39.000 -0.067 0.000 0.995 160 F HN -0.028 nan 8.300 nan 0.000 0.480 161 R N -1.033 119.641 120.500 0.291 0.000 2.299 161 R HA 0.047 4.391 4.340 0.006 0.000 0.197 161 R C 0.316 176.709 176.300 0.154 0.000 0.971 161 R CA 0.388 56.633 56.100 0.241 0.000 1.030 161 R CB -0.376 30.102 30.300 0.297 0.000 0.932 161 R HN 0.046 nan 8.270 nan 0.000 0.477 162 T N 3.062 117.683 114.554 0.113 0.000 2.780 162 T HA 0.209 4.563 4.350 0.006 0.000 0.294 162 T C -2.423 172.315 174.700 0.062 0.000 0.949 162 T CA -1.575 60.565 62.100 0.067 0.000 1.074 162 T CB 1.522 70.405 68.868 0.026 0.000 0.910 162 T HN -0.141 nan 8.240 nan 0.000 0.501 163 P HA 0.148 nan 4.420 nan 0.000 0.262 163 P C 1.194 178.513 177.300 0.031 0.000 1.182 163 P CA 1.016 64.141 63.100 0.042 0.000 0.761 163 P CB 0.297 32.019 31.700 0.036 0.000 0.795 164 G N 3.235 112.051 108.800 0.028 0.000 2.708 164 G HA2 -0.321 3.643 3.960 0.006 0.000 0.229 164 G HA3 -0.321 3.643 3.960 0.006 0.000 0.229 164 G C 1.270 176.184 174.900 0.023 0.000 1.236 164 G CA 0.191 45.303 45.100 0.019 0.000 0.749 164 G HN 0.491 nan 8.290 nan 0.000 0.515 165 E N 1.064 121.281 120.200 0.029 0.000 2.072 165 E HA -0.024 4.330 4.350 0.006 0.000 0.191 165 E C 2.705 179.346 176.600 0.068 0.000 0.985 165 E CA 1.565 57.986 56.400 0.034 0.000 0.801 165 E CB -0.985 28.728 29.700 0.022 0.000 0.750 165 E HN 0.669 nan 8.360 nan 0.000 0.452 166 G N 1.437 110.292 108.800 0.092 0.000 2.418 166 G HA2 -0.282 3.682 3.960 0.006 0.000 0.217 166 G HA3 -0.282 3.682 3.960 0.006 0.000 0.217 166 G C 1.450 176.372 174.900 0.037 0.000 1.158 166 G CA 0.866 46.041 45.100 0.124 0.000 0.771 166 G HN 0.214 nan 8.290 nan 0.000 0.545 167 E N 0.860 121.070 120.200 0.017 0.000 2.058 167 E HA -0.050 4.304 4.350 0.006 0.000 0.194 167 E C 2.839 179.433 176.600 -0.011 0.000 0.997 167 E CA 1.378 57.771 56.400 -0.011 0.000 0.801 167 E CB -0.515 29.181 29.700 -0.006 0.000 0.746 167 E HN 0.364 nan 8.360 nan 0.000 0.450 168 A N 0.194 123.018 122.820 0.007 0.000 1.908 168 A HA -0.222 4.102 4.320 0.006 0.000 0.218 168 A C 2.178 179.770 177.584 0.013 0.000 1.181 168 A CA 1.882 53.924 52.037 0.007 0.000 0.627 168 A CB -0.475 18.532 19.000 0.011 0.000 0.818 168 A HN 0.195 nan 8.150 nan 0.000 0.445 169 M N -1.270 118.354 119.600 0.041 0.000 2.160 169 M HA 0.068 4.552 4.480 0.006 0.000 0.264 169 M C 2.003 178.311 176.300 0.013 0.000 1.073 169 M CA 1.416 56.760 55.300 0.073 0.000 1.142 169 M CB -0.225 32.506 32.600 0.219 0.000 1.358 169 M HN 0.358 nan 8.290 nan 0.000 0.422 170 I N -0.581 119.951 120.570 -0.065 0.000 2.628 170 I HA -0.120 4.054 4.170 0.006 0.000 0.255 170 I C 2.029 178.069 176.117 -0.128 0.000 1.119 170 I CA 0.601 61.808 61.300 -0.155 0.000 1.448 170 I CB -0.008 37.814 38.000 -0.297 0.000 1.133 170 I HN 0.218 nan 8.210 nan 0.000 0.438 171 L N 0.276 121.437 121.223 -0.103 0.000 2.049 171 L HA -0.075 4.269 4.340 0.006 0.000 0.203 171 L C 2.397 179.233 176.870 -0.058 0.000 1.074 171 L CA 1.385 56.169 54.840 -0.093 0.000 0.749 171 L CB -0.597 41.415 42.059 -0.078 0.000 0.907 171 L HN 0.182 nan 8.230 nan 0.000 0.439 172 E N 0.606 120.784 120.200 -0.037 0.000 2.033 172 E HA -0.085 4.269 4.350 0.006 0.000 0.189 172 E C 2.135 178.726 176.600 -0.015 0.000 0.979 172 E CA 1.085 57.473 56.400 -0.021 0.000 0.802 172 E CB -0.124 29.569 29.700 -0.013 0.000 0.763 172 E HN 0.420 nan 8.360 nan 0.000 0.449 173 A N 1.180 123.994 122.820 -0.011 0.000 2.178 173 A HA -0.036 4.287 4.320 0.006 0.000 0.211 173 A C 0.849 178.432 177.584 -0.001 0.000 1.157 173 A CA 0.313 52.350 52.037 -0.001 0.000 0.780 173 A CB -0.176 18.830 19.000 0.009 0.000 0.828 173 A HN 0.277 nan 8.150 nan 0.000 0.476 174 N N -2.097 116.592 118.700 -0.019 0.000 2.721 174 N HA -0.241 4.503 4.740 0.006 0.000 0.249 174 N C 0.741 176.256 175.510 0.009 0.000 1.072 174 N CA 1.098 54.135 53.050 -0.022 0.000 0.710 174 N CB -1.447 37.040 38.487 -0.001 0.000 0.993 174 N HN 0.570 nan 8.380 nan 0.000 0.547 175 A N -0.866 121.963 122.820 0.015 0.000 1.969 175 A HA -0.037 4.287 4.320 0.006 0.000 0.218 175 A C 1.982 179.599 177.584 0.056 0.000 1.169 175 A CA 1.359 53.423 52.037 0.046 0.000 0.635 175 A CB -0.587 18.474 19.000 0.101 0.000 0.810 175 A HN 0.468 nan 8.150 nan 0.000 0.445 176 F N -0.150 119.750 119.950 -0.084 0.000 2.113 176 F HA -0.144 4.387 4.527 0.005 0.000 0.297 176 F C 2.357 178.150 175.800 -0.011 0.000 1.103 176 F CA 1.690 59.656 58.000 -0.056 0.000 1.248 176 F CB 0.111 39.000 39.000 -0.186 0.000 0.999 176 F HN 0.062 nan 8.300 nan 0.000 0.475 177 V N -0.360 119.672 119.914 0.198 0.000 2.358 177 V HA -0.212 3.912 4.120 0.006 0.000 0.246 177 V C 2.032 178.167 176.094 0.069 0.000 1.047 177 V CA 1.777 64.151 62.300 0.124 0.000 1.035 177 V CB -0.455 31.445 31.823 0.128 0.000 0.658 177 V HN 0.254 nan 8.190 nan 0.000 0.452 178 E N -0.315 119.920 120.200 0.059 0.000 2.318 178 E HA 0.016 4.370 4.350 0.006 0.000 0.193 178 E C 2.179 178.795 176.600 0.028 0.000 0.998 178 E CA 0.639 57.063 56.400 0.039 0.000 0.859 178 E CB 0.236 29.957 29.700 0.034 0.000 0.812 178 E HN 0.596 nan 8.360 nan 0.000 0.492 179 R N -0.667 119.850 120.500 0.029 0.000 2.493 179 R HA 0.166 4.510 4.340 0.006 0.000 0.177 179 R C 2.350 178.665 176.300 0.025 0.000 0.861 179 R CA 0.274 56.386 56.100 0.019 0.000 1.083 179 R CB -0.031 30.274 30.300 0.008 0.000 1.328 179 R HN -0.112 nan 8.270 nan 0.000 0.615 180 V N 2.487 122.404 119.914 0.005 0.000 2.295 180 V HA -0.234 3.890 4.120 0.006 0.000 0.246 180 V C 2.266 178.468 176.094 0.181 0.000 1.049 180 V CA 1.733 64.045 62.300 0.020 0.000 1.024 180 V CB -0.483 31.152 31.823 -0.314 0.000 0.648 180 V HN 0.176 nan 8.190 nan 0.000 0.447 181 L N 1.425 122.721 121.223 0.121 0.000 1.955 181 L HA -0.071 4.272 4.340 0.006 0.000 0.213 181 L C -0.136 176.684 176.870 -0.084 0.000 1.072 181 L CA 2.613 57.388 54.840 -0.108 0.000 0.755 181 L CB -2.010 39.862 42.059 -0.311 0.000 0.888 181 L HN 0.257 nan 8.230 nan 0.000 0.432 182 P HA -0.069 nan 4.420 nan 0.000 0.220 182 P C 1.572 178.906 177.300 0.057 0.000 1.148 182 P CA 1.678 64.772 63.100 -0.009 0.000 0.803 182 P CB -0.449 31.250 31.700 -0.001 0.000 0.782 183 G N -0.358 108.494 108.800 0.086 0.000 2.470 183 G HA2 -0.136 3.828 3.960 0.006 0.000 0.220 183 G HA3 -0.136 3.828 3.960 0.006 0.000 0.220 183 G C 1.379 176.379 174.900 0.167 0.000 1.121 183 G CA 0.779 45.944 45.100 0.109 0.000 0.766 183 G HN 0.429 nan 8.290 nan 0.000 0.553 184 G N -0.265 108.701 108.800 0.277 0.000 3.502 184 G HA2 0.469 4.432 3.960 0.006 0.000 0.267 184 G HA3 0.469 4.432 3.960 0.006 0.000 0.267 184 G C 0.003 175.091 174.900 0.314 0.000 1.090 184 G CA -0.408 44.901 45.100 0.347 0.000 0.795 184 G HN 0.331 nan 8.290 nan 0.000 0.535 185 I N 0.493 121.176 120.570 0.189 0.000 2.436 185 I HA 0.188 4.362 4.170 0.006 0.000 0.289 185 I C 1.190 177.342 176.117 0.058 0.000 1.010 185 I CA -0.846 60.518 61.300 0.106 0.000 1.098 185 I CB 2.387 40.418 38.000 0.052 0.000 1.266 185 I HN -0.186 nan 8.210 nan 0.000 0.434 186 V N 4.916 124.849 119.914 0.031 0.000 2.270 186 V HA -0.134 3.989 4.120 0.006 0.000 0.245 186 V C 1.454 177.549 176.094 0.002 0.000 1.043 186 V CA 1.363 63.672 62.300 0.016 0.000 1.014 186 V CB -0.725 31.101 31.823 0.005 0.000 0.645 186 V HN 0.832 nan 8.190 nan 0.000 0.447 187 R N 1.893 122.383 120.500 -0.017 0.000 2.649 187 R HA 0.240 4.583 4.340 0.006 0.000 0.270 187 R C 0.050 176.350 176.300 -0.000 0.000 1.105 187 R CA -0.562 55.529 56.100 -0.015 0.000 1.193 187 R CB 0.517 30.798 30.300 -0.032 0.000 1.120 187 R HN 0.234 nan 8.270 nan 0.000 0.561 188 K N 2.295 122.697 120.400 0.003 0.000 2.248 188 K HA 0.219 4.542 4.320 0.006 0.000 0.281 188 K C -0.439 176.170 176.600 0.015 0.000 1.054 188 K CA -0.473 55.821 56.287 0.011 0.000 0.903 188 K CB 0.767 33.274 32.500 0.011 0.000 1.077 188 K HN 0.525 nan 8.250 nan 0.000 0.474 189 L N 3.686 124.925 121.223 0.026 0.000 2.485 189 L HA 0.131 4.474 4.340 0.006 0.000 0.275 189 L C 1.147 178.042 176.870 0.041 0.000 1.207 189 L CA -0.117 54.749 54.840 0.044 0.000 0.855 189 L CB 0.437 42.546 42.059 0.083 0.000 1.114 189 L HN 0.878 nan 8.230 nan 0.000 0.485 190 G N 1.290 110.113 108.800 0.038 0.000 2.544 190 G HA2 -0.001 3.963 3.960 0.006 0.000 0.242 190 G HA3 -0.001 3.963 3.960 0.006 0.000 0.242 190 G C 0.538 175.462 174.900 0.040 0.000 1.247 190 G CA -0.483 44.636 45.100 0.031 0.000 0.840 190 G HN 0.762 nan 8.290 nan 0.000 0.578 191 D N 0.364 120.781 120.400 0.028 0.000 2.133 191 D HA -0.155 4.489 4.640 0.006 0.000 0.195 191 D C 2.418 178.732 176.300 0.023 0.000 0.997 191 D CA 1.548 55.564 54.000 0.026 0.000 0.840 191 D CB 0.088 40.897 40.800 0.015 0.000 0.947 191 D HN 0.713 nan 8.370 nan 0.000 0.452 192 E N 1.391 121.601 120.200 0.018 0.000 2.268 192 E HA -0.174 4.179 4.350 0.006 0.000 0.195 192 E C 1.415 178.029 176.600 0.024 0.000 0.995 192 E CA 0.864 57.269 56.400 0.007 0.000 0.836 192 E CB -0.407 29.296 29.700 0.005 0.000 0.763 192 E HN 0.410 nan 8.360 nan 0.000 0.491 193 E N -0.182 120.056 120.200 0.063 0.000 2.170 193 E HA -0.022 4.332 4.350 0.006 0.000 0.191 193 E C 1.892 178.609 176.600 0.195 0.000 0.981 193 E CA 0.873 57.355 56.400 0.136 0.000 0.830 193 E CB -0.107 29.662 29.700 0.115 0.000 0.775 193 E HN 0.162 nan 8.360 nan 0.000 0.470 194 M N 0.914 120.603 119.600 0.149 0.000 2.334 194 M HA 0.104 4.588 4.480 0.006 0.000 0.266 194 M C 2.005 178.373 176.300 0.112 0.000 1.082 194 M CA 1.020 56.448 55.300 0.213 0.000 1.141 194 M CB -0.040 32.643 32.600 0.138 0.000 1.380 194 M HN 0.035 nan 8.290 nan 0.000 0.440 195 A N 0.994 123.815 122.820 0.003 0.000 1.892 195 A HA -0.092 4.232 4.320 0.006 0.000 0.218 195 A C -0.340 177.155 177.584 -0.149 0.000 1.188 195 A CA 1.814 53.819 52.037 -0.053 0.000 0.631 195 A CB -2.293 16.671 19.000 -0.060 0.000 0.822 195 A HN 0.480 nan 8.150 nan 0.000 0.447 196 P HA -0.094 nan 4.420 nan 0.000 0.228 196 P C 0.528 177.534 177.300 -0.489 0.000 1.151 196 P CA 0.785 63.548 63.100 -0.561 0.000 0.770 196 P CB -0.143 30.889 31.700 -1.114 0.000 0.786 197 Y N -0.387 119.789 120.300 -0.208 0.000 2.395 197 Y HA -0.008 4.542 4.550 0.001 0.000 0.293 197 Y C 2.355 178.262 175.900 0.012 0.000 1.123 197 Y CA 0.971 59.043 58.100 -0.047 0.000 1.227 197 Y CB -0.436 38.041 38.460 0.027 0.000 1.012 197 Y HN -0.103 nan 8.280 nan 0.000 0.552 198 R N -0.796 119.778 120.500 0.124 0.000 2.100 198 R HA -0.058 4.286 4.340 0.006 0.000 0.220 198 R C 2.210 178.512 176.300 0.003 0.000 1.091 198 R CA 1.591 57.754 56.100 0.105 0.000 0.986 198 R CB -0.678 29.663 30.300 0.068 0.000 0.888 198 R HN 0.385 nan 8.270 nan 0.000 0.444 199 T N -0.566 113.932 114.554 -0.093 0.000 2.881 199 T HA -0.021 4.333 4.350 0.006 0.000 0.270 199 T C -1.066 173.494 174.700 -0.233 0.000 1.068 199 T CA 0.493 62.511 62.100 -0.137 0.000 1.131 199 T CB -1.073 67.709 68.868 -0.142 0.000 0.871 199 T HN 0.120 nan 8.240 nan 0.000 0.479 200 P HA 0.100 nan 4.420 nan 0.000 0.230 200 P C -0.163 176.663 177.300 -0.791 0.000 1.158 200 P CA 0.588 63.257 63.100 -0.717 0.000 0.769 200 P CB -0.207 30.820 31.700 -1.121 0.000 0.807 201 F N -0.725 119.177 119.950 -0.081 0.000 2.597 201 F HA 0.317 4.846 4.527 0.003 0.000 0.336 201 F C -1.526 174.232 175.800 -0.069 0.000 1.432 201 F CA -2.609 55.334 58.000 -0.096 0.000 1.120 201 F CB 0.425 39.367 39.000 -0.097 0.000 1.253 201 F HN -0.049 nan 8.300 nan 0.000 0.546 202 P HA -0.029 nan 4.420 nan 0.000 0.221 202 P C 0.492 177.809 177.300 0.028 0.000 1.150 202 P CA 1.098 64.213 63.100 0.026 0.000 0.800 202 P CB 0.263 31.957 31.700 -0.009 0.000 0.787 203 T N -5.896 108.677 114.554 0.030 0.000 2.924 203 T HA 0.461 4.815 4.350 0.006 0.000 0.291 203 T C -2.371 172.328 174.700 -0.002 0.000 1.045 203 T CA -2.348 59.758 62.100 0.009 0.000 1.015 203 T CB 2.046 70.913 68.868 -0.001 0.000 1.103 203 T HN -0.336 nan 8.240 nan 0.000 0.496 204 P HA -0.130 nan 4.420 nan 0.000 0.216 204 P C 1.564 178.830 177.300 -0.057 0.000 1.157 204 P CA 1.108 64.184 63.100 -0.041 0.000 0.880 204 P CB 0.120 31.801 31.700 -0.032 0.000 0.791 205 E N -0.416 119.760 120.200 -0.040 0.000 2.153 205 E HA -0.130 4.224 4.350 0.006 0.000 0.194 205 E C 2.072 178.633 176.600 -0.065 0.000 0.988 205 E CA 1.593 57.965 56.400 -0.046 0.000 0.811 205 E CB -0.726 28.959 29.700 -0.024 0.000 0.746 205 E HN 0.344 nan 8.360 nan 0.000 0.466 206 S N 0.521 116.199 115.700 -0.037 0.000 2.442 206 S HA -0.099 4.374 4.470 0.006 0.000 0.236 206 S C 1.747 176.320 174.600 -0.046 0.000 1.007 206 S CA 0.605 58.798 58.200 -0.011 0.000 0.965 206 S CB -0.201 63.036 63.200 0.061 0.000 0.773 206 S HN 0.142 nan 8.310 nan 0.000 0.504 207 R N 0.556 120.961 120.500 -0.159 0.000 2.313 207 R HA 0.301 4.645 4.340 0.006 0.000 0.199 207 R C 2.242 178.295 176.300 -0.411 0.000 0.958 207 R CA -0.129 55.727 56.100 -0.406 0.000 1.047 207 R CB -0.054 30.038 30.300 -0.348 0.000 0.955 207 R HN 0.294 nan 8.270 nan 0.000 0.481 208 R N 0.671 120.981 120.500 -0.316 0.000 2.113 208 R HA -0.135 4.208 4.340 0.006 0.000 0.244 208 R C -0.845 175.222 176.300 -0.389 0.000 1.142 208 R CA 1.649 57.581 56.100 -0.279 0.000 0.953 208 R CB -1.427 28.770 30.300 -0.171 0.000 0.860 208 R HN 0.227 nan 8.270 nan 0.000 0.438 209 P HA -0.039 nan 4.420 nan 0.000 0.220 209 P C 1.499 178.582 177.300 -0.362 0.000 1.148 209 P CA 0.760 63.468 63.100 -0.654 0.000 0.803 209 P CB -0.013 31.042 31.700 -1.075 0.000 0.782 210 V N -0.472 119.151 119.914 -0.484 0.000 2.453 210 V HA -0.170 3.953 4.120 0.006 0.000 0.247 210 V C 2.289 178.205 176.094 -0.298 0.000 1.048 210 V CA 1.335 63.402 62.300 -0.389 0.000 1.049 210 V CB -1.099 30.319 31.823 -0.675 0.000 0.672 210 V HN 0.069 nan 8.190 nan 0.000 0.457 211 L N 0.934 121.998 121.223 -0.266 0.000 2.109 211 L HA 0.106 4.450 4.340 0.006 0.000 0.207 211 L C 2.422 179.252 176.870 -0.067 0.000 1.086 211 L CA 2.066 56.804 54.840 -0.169 0.000 0.760 211 L CB -0.863 41.107 42.059 -0.150 0.000 0.910 211 L HN 0.178 nan 8.230 nan 0.000 0.437 212 A N -0.684 122.074 122.820 -0.104 0.000 1.902 212 A HA -0.210 4.114 4.320 0.006 0.000 0.217 212 A C 2.103 179.662 177.584 -0.040 0.000 1.181 212 A CA 1.851 53.840 52.037 -0.080 0.000 0.623 212 A CB -1.033 17.885 19.000 -0.136 0.000 0.818 212 A HN 0.430 nan 8.150 nan 0.000 0.443 213 F N 0.655 120.546 119.950 -0.099 0.000 2.046 213 F HA -0.090 4.441 4.527 0.006 0.000 0.297 213 F C -0.104 175.791 175.800 0.159 0.000 1.123 213 F CA 1.677 59.542 58.000 -0.225 0.000 1.199 213 F CB -1.498 37.286 39.000 -0.359 0.000 0.972 213 F HN 0.220 nan 8.300 nan 0.000 0.474 214 P HA -0.177 nan 4.420 nan 0.000 0.219 214 P C 1.254 178.851 177.300 0.495 0.000 1.146 214 P CA 1.653 65.166 63.100 0.689 0.000 0.808 214 P CB -0.220 31.938 31.700 0.762 0.000 0.779 215 R N -0.338 120.364 120.500 0.336 0.000 2.280 215 R HA -0.005 4.339 4.340 0.006 0.000 0.207 215 R C 1.873 178.316 176.300 0.237 0.000 1.043 215 R CA 0.614 56.864 56.100 0.250 0.000 1.006 215 R CB -0.159 30.242 30.300 0.168 0.000 0.885 215 R HN 0.212 nan 8.270 nan 0.000 0.467 216 E N 0.437 120.804 120.200 0.280 0.000 2.447 216 E HA 0.048 4.402 4.350 0.006 0.000 0.195 216 E C 0.216 177.116 176.600 0.500 0.000 1.028 216 E CA 0.083 56.656 56.400 0.287 0.000 0.876 216 E CB 0.270 30.009 29.700 0.066 0.000 0.885 216 E HN 0.291 nan 8.360 nan 0.000 0.500 217 L N 4.092 125.658 121.223 0.572 0.000 2.540 217 L HA 0.010 4.354 4.340 0.006 0.000 0.276 217 L C -1.844 175.121 176.870 0.158 0.000 1.212 217 L CA -0.974 54.090 54.840 0.373 0.000 0.893 217 L CB -0.042 42.130 42.059 0.189 0.000 1.138 217 L HN -0.182 nan 8.230 nan 0.000 0.491 218 P HA 0.223 nan 4.420 nan 0.000 0.260 218 P C -0.695 176.692 177.300 0.144 0.000 1.651 218 P CA 0.207 63.388 63.100 0.135 0.000 1.139 218 P CB -0.040 31.594 31.700 -0.109 0.000 1.756 219 I N 1.777 122.379 120.570 0.054 0.000 2.418 219 I HA 0.437 4.611 4.170 0.006 0.000 0.287 219 I C 0.640 176.668 176.117 -0.149 0.000 1.008 219 I CA -0.980 60.213 61.300 -0.177 0.000 1.104 219 I CB 1.790 39.375 38.000 -0.691 0.000 1.264 219 I HN 0.221 nan 8.210 nan 0.000 0.438 220 A N 4.722 127.449 122.820 -0.155 0.000 2.783 220 A HA -0.086 4.237 4.320 0.006 0.000 0.292 220 A C 1.418 178.794 177.584 -0.347 0.000 1.495 220 A CA 1.012 52.921 52.037 -0.213 0.000 0.787 220 A CB -1.917 17.021 19.000 -0.104 0.000 1.017 220 A HN 1.936 nan 8.150 nan 0.000 0.516 221 G N -2.091 106.242 108.800 -0.779 0.000 2.179 221 G HA2 -0.042 3.921 3.960 0.006 0.000 0.260 221 G HA3 -0.042 3.921 3.960 0.006 0.000 0.260 221 G C -0.159 174.604 174.900 -0.228 0.000 0.977 221 G CA 1.303 45.950 45.100 -0.755 0.000 0.641 221 G HN 2.204 nan 8.290 nan 0.000 0.533 222 E N 1.035 121.191 120.200 -0.072 0.000 2.224 222 E HA 0.636 4.989 4.350 0.006 0.000 0.265 222 E C -2.560 174.117 176.600 0.128 0.000 0.878 222 E CA -2.465 53.965 56.400 0.050 0.000 0.759 222 E CB 2.317 32.044 29.700 0.045 0.000 1.164 222 E HN 0.108 nan 8.360 nan 0.000 0.414 223 P HA 0.133 nan 4.420 nan 0.000 0.275 223 P C -0.070 177.347 177.300 0.195 0.000 1.228 223 P CA -0.106 63.093 63.100 0.164 0.000 0.786 223 P CB 1.565 33.378 31.700 0.188 0.000 0.927 224 A N 3.423 126.338 122.820 0.157 0.000 1.902 224 A HA -0.215 4.109 4.320 0.006 0.000 0.217 224 A C 1.682 179.409 177.584 0.239 0.000 1.181 224 A CA 2.109 54.242 52.037 0.159 0.000 0.623 224 A CB -1.311 17.750 19.000 0.101 0.000 0.818 224 A HN 0.625 nan 8.150 nan 0.000 0.443 225 D N -0.000 120.561 120.400 0.269 0.000 2.117 225 D HA -0.111 4.533 4.640 0.006 0.000 0.198 225 D C 1.695 178.300 176.300 0.509 0.000 0.982 225 D CA 1.603 55.822 54.000 0.365 0.000 0.828 225 D CB -1.047 39.974 40.800 0.367 0.000 0.967 225 D HN 0.234 nan 8.370 nan 0.000 0.464 226 V N -0.172 119.989 119.914 0.410 0.000 2.358 226 V HA -0.229 3.895 4.120 0.006 0.000 0.246 226 V C 2.353 178.541 176.094 0.156 0.000 1.047 226 V CA 1.370 63.783 62.300 0.189 0.000 1.035 226 V CB -0.925 30.931 31.823 0.056 0.000 0.658 226 V HN 0.108 nan 8.190 nan 0.000 0.452 227 Y N 1.034 121.395 120.300 0.102 0.000 2.128 227 Y HA -0.304 4.250 4.550 0.006 0.000 0.284 227 Y C 2.758 178.719 175.900 0.102 0.000 1.154 227 Y CA 2.439 60.581 58.100 0.070 0.000 1.149 227 Y CB -0.042 38.450 38.460 0.053 0.000 0.976 227 Y HN 0.348 nan 8.280 nan 0.000 0.505 228 E N -0.298 120.095 120.200 0.321 0.000 2.051 228 E HA -0.241 4.113 4.350 0.006 0.000 0.192 228 E C 2.270 179.003 176.600 0.220 0.000 0.991 228 E CA 1.096 57.648 56.400 0.253 0.000 0.799 228 E CB -0.320 29.520 29.700 0.234 0.000 0.748 228 E HN 0.515 nan 8.360 nan 0.000 0.449 229 A N 1.103 124.091 122.820 0.280 0.000 1.902 229 A HA -0.135 4.189 4.320 0.006 0.000 0.217 229 A C 2.209 179.938 177.584 0.243 0.000 1.181 229 A CA 1.183 53.419 52.037 0.332 0.000 0.623 229 A CB -0.558 18.730 19.000 0.480 0.000 0.818 229 A HN 0.328 nan 8.150 nan 0.000 0.443 230 L N -1.129 120.157 121.223 0.105 0.000 2.240 230 L HA -0.153 4.191 4.340 0.006 0.000 0.211 230 L C 2.762 179.699 176.870 0.112 0.000 1.106 230 L CA 0.871 55.765 54.840 0.091 0.000 0.793 230 L CB -0.593 41.444 42.059 -0.038 0.000 0.927 230 L HN 0.493 nan 8.230 nan 0.000 0.446 231 Q N -0.171 119.641 119.800 0.020 0.000 2.050 231 Q HA -0.169 4.175 4.340 0.006 0.000 0.202 231 Q C 2.451 178.518 176.000 0.111 0.000 0.980 231 Q CA 1.922 57.753 55.803 0.045 0.000 0.840 231 Q CB -0.105 28.666 28.738 0.054 0.000 0.898 231 Q HN 0.412 nan 8.270 nan 0.000 0.424 232 S N 0.850 116.631 115.700 0.134 0.000 2.368 232 S HA -0.165 4.309 4.470 0.006 0.000 0.225 232 S C 2.087 176.758 174.600 0.120 0.000 1.030 232 S CA 1.030 59.308 58.200 0.130 0.000 0.999 232 S CB -0.326 62.970 63.200 0.159 0.000 0.844 232 S HN 0.497 nan 8.310 nan 0.000 0.459 233 A N 1.468 124.386 122.820 0.163 0.000 1.933 233 A HA -0.173 4.151 4.320 0.006 0.000 0.218 233 A C 1.918 179.457 177.584 -0.076 0.000 1.175 233 A CA 1.360 53.465 52.037 0.113 0.000 0.628 233 A CB -0.823 18.321 19.000 0.241 0.000 0.814 233 A HN 0.547 nan 8.150 nan 0.000 0.444 234 H N -0.818 118.225 119.070 -0.046 0.000 2.428 234 H HA 0.044 4.604 4.556 0.006 0.000 0.296 234 H C 2.522 177.787 175.328 -0.105 0.000 1.062 234 H CA 1.191 57.161 56.048 -0.131 0.000 1.350 234 H CB -0.097 29.629 29.762 -0.060 0.000 1.403 234 H HN 0.537 nan 8.280 nan 0.000 0.533 235 A N 1.035 123.882 122.820 0.045 0.000 1.902 235 A HA -0.085 4.239 4.320 0.006 0.000 0.217 235 A C 2.666 180.222 177.584 -0.046 0.000 1.181 235 A CA 1.505 53.546 52.037 0.006 0.000 0.623 235 A CB -0.673 18.345 19.000 0.030 0.000 0.818 235 A HN 0.419 nan 8.150 nan 0.000 0.443 236 A N -0.549 122.245 122.820 -0.044 0.000 1.898 236 A HA -0.004 4.320 4.320 0.006 0.000 0.216 236 A C 2.124 179.635 177.584 -0.123 0.000 1.181 236 A CA 1.660 53.666 52.037 -0.052 0.000 0.620 236 A CB -0.591 18.407 19.000 -0.003 0.000 0.819 236 A HN 0.673 nan 8.150 nan 0.000 0.442 237 L N -0.172 120.925 121.223 -0.211 0.000 2.046 237 L HA -0.052 4.292 4.340 0.006 0.000 0.208 237 L C 2.630 179.301 176.870 -0.333 0.000 1.077 237 L CA 2.164 56.801 54.840 -0.339 0.000 0.747 237 L CB -0.697 40.973 42.059 -0.649 0.000 0.896 237 L HN 0.328 nan 8.230 nan 0.000 0.432 238 A N -0.704 121.956 122.820 -0.266 0.000 1.972 238 A HA -0.038 4.286 4.320 0.006 0.000 0.219 238 A C 2.280 179.735 177.584 -0.214 0.000 1.169 238 A CA 1.653 53.538 52.037 -0.254 0.000 0.635 238 A CB -0.911 17.985 19.000 -0.173 0.000 0.810 238 A HN 0.562 nan 8.150 nan 0.000 0.446 239 A N -0.107 122.608 122.820 -0.174 0.000 2.220 239 A HA 0.365 4.689 4.320 0.006 0.000 0.211 239 A C 1.384 178.862 177.584 -0.176 0.000 1.176 239 A CA 0.704 52.655 52.037 -0.144 0.000 0.834 239 A CB -0.599 18.347 19.000 -0.091 0.000 0.868 239 A HN 0.759 nan 8.150 nan 0.000 0.488 240 S N 0.432 115.977 115.700 -0.259 0.000 2.572 240 S HA 0.259 4.733 4.470 0.006 0.000 0.279 240 S C 0.862 175.218 174.600 -0.407 0.000 1.341 240 S CA 0.289 58.268 58.200 -0.368 0.000 1.043 240 S CB 1.126 63.920 63.200 -0.677 0.000 0.887 240 S HN 0.728 nan 8.310 nan 0.000 0.516 241 S N 0.381 115.894 115.700 -0.311 0.000 2.539 241 S HA 0.175 4.649 4.470 0.006 0.000 0.221 241 S C 0.251 174.769 174.600 -0.137 0.000 0.987 241 S CA -0.714 57.373 58.200 -0.189 0.000 0.929 241 S CB -0.770 62.382 63.200 -0.080 0.000 0.832 241 S HN 0.846 nan 8.310 nan 0.000 0.492 242 Y N 1.281 121.580 120.300 -0.002 0.000 2.379 242 Y HA 0.672 5.226 4.550 0.006 0.000 0.337 242 Y C -3.009 172.942 175.900 0.084 0.000 1.238 242 Y CA -3.403 54.707 58.100 0.017 0.000 1.405 242 Y CB -1.173 37.291 38.460 0.006 0.000 1.310 242 Y HN -0.101 nan 8.280 nan 0.000 0.569 243 P HA 0.193 nan 4.420 nan 0.000 0.268 243 P C -1.219 176.495 177.300 0.690 0.000 1.205 243 P CA -0.173 63.167 63.100 0.401 0.000 0.771 243 P CB 0.599 32.468 31.700 0.283 0.000 0.858 244 K N 1.878 122.612 120.400 0.557 0.000 2.426 244 K HA 0.665 4.989 4.320 0.006 0.000 0.251 244 K C -1.425 175.237 176.600 0.103 0.000 0.941 244 K CA -0.906 55.657 56.287 0.459 0.000 0.808 244 K CB 1.957 34.681 32.500 0.374 0.000 1.265 244 K HN 0.188 nan 8.250 nan 0.000 0.432 245 L N 3.324 124.411 121.223 -0.226 0.000 2.404 245 L HA 0.429 4.772 4.340 0.006 0.000 0.272 245 L C -1.869 174.601 176.870 -0.666 0.000 0.980 245 L CA -0.800 53.622 54.840 -0.697 0.000 0.836 245 L CB 1.521 42.709 42.059 -1.452 0.000 1.238 245 L HN 0.539 nan 8.230 nan 0.000 0.408 246 L N 5.140 125.935 121.223 -0.713 0.000 2.296 246 L HA 0.650 4.994 4.340 0.006 0.000 0.286 246 L C -1.270 175.199 176.870 -0.668 0.000 1.023 246 L CA 0.172 54.522 54.840 -0.816 0.000 0.812 246 L CB 0.952 42.608 42.059 -0.672 0.000 1.223 246 L HN 0.399 nan 8.230 nan 0.000 0.421 247 F N 2.805 122.575 119.950 -0.300 0.000 2.425 247 F HA 0.669 5.201 4.527 0.009 0.000 0.331 247 F C 0.722 176.430 175.800 -0.152 0.000 1.085 247 F CA -0.310 57.577 58.000 -0.188 0.000 1.028 247 F CB 2.033 40.953 39.000 -0.133 0.000 1.177 247 F HN 0.479 nan 8.300 nan 0.000 0.487 248 T N 1.119 115.699 114.554 0.043 0.000 2.909 248 T HA 0.727 5.081 4.350 0.006 0.000 0.299 248 T C -0.274 174.403 174.700 -0.037 0.000 1.073 248 T CA -0.534 61.561 62.100 -0.008 0.000 0.999 248 T CB 1.226 70.077 68.868 -0.029 0.000 1.098 248 T HN 0.844 nan 8.240 nan 0.000 0.477 249 G N 1.469 110.246 108.800 -0.038 0.000 2.552 249 G HA2 0.612 4.576 3.960 0.006 0.000 0.324 249 G HA3 0.612 4.576 3.960 0.006 0.000 0.324 249 G C -1.266 173.624 174.900 -0.018 0.000 1.217 249 G CA -0.542 44.536 45.100 -0.038 0.000 0.989 249 G HN 0.659 nan 8.290 nan 0.000 0.490 250 E N -0.010 120.191 120.200 0.001 0.000 2.191 250 E HA 0.448 4.802 4.350 0.006 0.000 0.263 250 E C -1.884 174.723 176.600 0.012 0.000 0.881 250 E CA -2.101 54.300 56.400 0.002 0.000 0.757 250 E CB 2.438 32.136 29.700 -0.004 0.000 1.147 250 E HN 0.142 nan 8.360 nan 0.000 0.414 251 P HA 0.164 nan 4.420 nan 0.000 0.245 251 P C 0.484 177.789 177.300 0.009 0.000 1.206 251 P CA 0.792 63.901 63.100 0.014 0.000 0.781 251 P CB 0.272 31.990 31.700 0.030 0.000 0.994 252 G N 0.074 108.870 108.800 -0.007 0.000 2.693 252 G HA2 -0.033 3.931 3.960 0.006 0.000 0.226 252 G HA3 -0.033 3.931 3.960 0.006 0.000 0.226 252 G C 0.392 175.226 174.900 -0.111 0.000 1.354 252 G CA -0.067 44.998 45.100 -0.058 0.000 0.873 252 G HN 0.484 nan 8.290 nan 0.000 0.562 253 A N -2.333 120.338 122.820 -0.249 0.000 1.761 253 A HA 0.665 4.988 4.320 0.006 0.000 0.168 253 A C 2.165 179.223 177.584 -0.877 0.000 1.884 253 A CA 0.937 52.653 52.037 -0.535 0.000 1.217 253 A CB -0.338 18.380 19.000 -0.470 0.000 0.934 253 A HN 1.128 nan 8.150 nan 0.000 0.682 254 L N 0.665 121.423 121.223 -0.774 0.000 2.376 254 L HA 0.096 4.440 4.340 0.006 0.000 0.219 254 L C -0.473 176.035 176.870 -0.604 0.000 1.133 254 L CA 0.665 55.051 54.840 -0.757 0.000 0.816 254 L CB 0.295 41.999 42.059 -0.591 0.000 0.933 254 L HN 0.175 nan 8.230 nan 0.000 0.449 255 V N -0.341 119.307 119.914 -0.443 0.000 2.488 255 V HA 0.190 4.314 4.120 0.006 0.000 0.293 255 V C 0.074 176.087 176.094 -0.135 0.000 1.027 255 V CA -0.781 61.346 62.300 -0.288 0.000 0.862 255 V CB 1.622 33.266 31.823 -0.299 0.000 1.008 255 V HN 0.202 nan 8.190 nan 0.000 0.428 256 S N 4.998 120.664 115.700 -0.057 0.000 2.603 256 S HA 0.409 4.883 4.470 0.006 0.000 0.268 256 S C -1.771 172.857 174.600 0.047 0.000 1.317 256 S CA -1.054 57.145 58.200 -0.002 0.000 1.012 256 S CB 1.355 64.564 63.200 0.016 0.000 0.926 256 S HN 0.472 nan 8.310 nan 0.000 0.539 257 P HA -0.086 nan 4.420 nan 0.000 0.215 257 P C 1.010 178.330 177.300 0.034 0.000 1.153 257 P CA 1.219 64.329 63.100 0.016 0.000 0.853 257 P CB 0.015 31.716 31.700 0.003 0.000 0.788 258 E N -1.391 118.842 120.200 0.056 0.000 2.047 258 E HA -0.158 4.196 4.350 0.006 0.000 0.191 258 E C 1.739 178.405 176.600 0.111 0.000 0.987 258 E CA 0.914 57.355 56.400 0.067 0.000 0.799 258 E CB -1.239 28.502 29.700 0.069 0.000 0.752 258 E HN 0.195 nan 8.360 nan 0.000 0.449 259 F N 1.181 121.130 119.950 -0.002 0.000 2.134 259 F HA -0.156 4.375 4.527 0.005 0.000 0.299 259 F C 2.095 177.947 175.800 0.087 0.000 1.097 259 F CA 1.399 59.412 58.000 0.022 0.000 1.264 259 F CB -0.587 38.383 39.000 -0.049 0.000 1.001 259 F HN 0.022 nan 8.300 nan 0.000 0.479 260 A N 0.261 123.072 122.820 -0.015 0.000 1.908 260 A HA -0.224 4.100 4.320 0.006 0.000 0.218 260 A C 2.102 179.657 177.584 -0.048 0.000 1.181 260 A CA 1.952 53.960 52.037 -0.048 0.000 0.627 260 A CB -0.879 18.120 19.000 -0.001 0.000 0.818 260 A HN 0.596 nan 8.150 nan 0.000 0.445 261 E N -0.393 119.783 120.200 -0.040 0.000 2.072 261 E HA -0.177 4.177 4.350 0.006 0.000 0.191 261 E C 2.310 178.878 176.600 -0.053 0.000 0.985 261 E CA 1.091 57.467 56.400 -0.041 0.000 0.801 261 E CB -0.233 29.451 29.700 -0.026 0.000 0.750 261 E HN 0.552 nan 8.360 nan 0.000 0.452 262 R N 0.114 120.577 120.500 -0.062 0.000 2.066 262 R HA -0.104 4.240 4.340 0.006 0.000 0.232 262 R C 2.278 178.512 176.300 -0.110 0.000 1.131 262 R CA 1.229 57.288 56.100 -0.068 0.000 0.955 262 R CB -0.435 29.849 30.300 -0.026 0.000 0.851 262 R HN 0.146 nan 8.270 nan 0.000 0.432 263 F N 1.563 121.282 119.950 -0.386 0.000 2.075 263 F HA -0.210 4.322 4.527 0.007 0.000 0.297 263 F C 2.394 178.084 175.800 -0.184 0.000 1.113 263 F CA 1.604 59.385 58.000 -0.365 0.000 1.218 263 F CB -0.421 38.235 39.000 -0.574 0.000 0.984 263 F HN 0.005 nan 8.300 nan 0.000 0.472 264 A N 0.304 123.116 122.820 -0.013 0.000 1.908 264 A HA -0.144 4.179 4.320 0.006 0.000 0.218 264 A C 2.360 179.863 177.584 -0.136 0.000 1.181 264 A CA 1.983 53.976 52.037 -0.074 0.000 0.627 264 A CB -1.631 17.338 19.000 -0.052 0.000 0.818 264 A HN 0.513 nan 8.150 nan 0.000 0.445 265 A N 0.129 122.879 122.820 -0.117 0.000 2.019 265 A HA -0.058 4.266 4.320 0.006 0.000 0.219 265 A C 2.449 179.952 177.584 -0.136 0.000 1.164 265 A CA 2.173 54.147 52.037 -0.106 0.000 0.644 265 A CB -0.842 18.112 19.000 -0.076 0.000 0.805 265 A HN 1.038 nan 8.150 nan 0.000 0.449 266 S N -0.586 114.998 115.700 -0.195 0.000 2.428 266 S HA 0.115 4.589 4.470 0.006 0.000 0.230 266 S C 0.834 175.281 174.600 -0.256 0.000 1.014 266 S CA 0.157 58.223 58.200 -0.223 0.000 0.957 266 S CB -0.615 62.420 63.200 -0.274 0.000 0.784 266 S HN 0.398 nan 8.310 nan 0.000 0.499 267 L N 1.431 122.472 121.223 -0.303 0.000 2.456 267 L HA 0.352 4.696 4.340 0.006 0.000 0.257 267 L C 0.267 177.027 176.870 -0.184 0.000 1.162 267 L CA -0.583 54.088 54.840 -0.281 0.000 0.808 267 L CB 0.467 42.342 42.059 -0.307 0.000 1.136 267 L HN 0.046 nan 8.230 nan 0.000 0.466 268 T N 1.826 116.273 114.554 -0.179 0.000 2.806 268 T HA 0.225 4.579 4.350 0.006 0.000 0.290 268 T C 0.049 174.686 174.700 -0.105 0.000 0.966 268 T CA -0.441 61.580 62.100 -0.133 0.000 1.060 268 T CB 0.445 69.227 68.868 -0.143 0.000 0.927 268 T HN 0.523 nan 8.240 nan 0.000 0.485 269 R N -0.383 120.085 120.500 -0.054 0.000 3.336 269 R HA -0.156 4.188 4.340 0.006 0.000 0.260 269 R C -0.493 175.833 176.300 0.044 0.000 1.032 269 R CA 0.038 56.141 56.100 0.006 0.000 0.693 269 R CB -2.665 27.650 30.300 0.026 0.000 1.134 269 R HN 0.624 nan 8.270 nan 0.000 0.433 270 C N 0.644 119.945 119.300 0.001 0.000 2.301 270 C HA 0.772 5.236 4.460 0.006 0.000 0.323 270 C C 0.702 175.667 174.990 -0.042 0.000 1.265 270 C CA -0.087 58.934 59.018 0.005 0.000 1.503 270 C CB 0.864 28.596 27.740 -0.014 0.000 2.195 270 C HN 0.598 nan 8.230 nan 0.000 0.477 271 A N 5.347 128.121 122.820 -0.078 0.000 2.310 271 A HA 0.726 5.050 4.320 0.006 0.000 0.299 271 A C -0.876 176.564 177.584 -0.239 0.000 1.147 271 A CA -0.473 51.481 52.037 -0.137 0.000 0.818 271 A CB 0.717 19.633 19.000 -0.140 0.000 1.096 271 A HN 1.009 nan 8.150 nan 0.000 0.495 272 L N 3.423 124.522 121.223 -0.205 0.000 2.313 272 L HA 0.582 4.925 4.340 0.006 0.000 0.283 272 L C -1.089 175.633 176.870 -0.246 0.000 1.013 272 L CA -0.307 54.392 54.840 -0.235 0.000 0.816 272 L CB 1.163 43.136 42.059 -0.144 0.000 1.236 272 L HN 0.517 nan 8.230 nan 0.000 0.419 273 I N 5.458 125.827 120.570 -0.337 0.000 2.382 273 I HA 0.406 4.579 4.170 0.006 0.000 0.286 273 I C 0.053 176.110 176.117 -0.101 0.000 1.002 273 I CA -0.436 60.718 61.300 -0.243 0.000 1.135 273 I CB 1.336 39.101 38.000 -0.392 0.000 1.288 273 I HN 0.610 nan 8.210 nan 0.000 0.448 274 R N 5.703 126.165 120.500 -0.064 0.000 2.221 274 R HA 0.426 4.770 4.340 0.006 0.000 0.327 274 R C 0.792 177.055 176.300 -0.060 0.000 1.033 274 R CA -0.352 55.716 56.100 -0.052 0.000 0.887 274 R CB 1.556 31.828 30.300 -0.047 0.000 1.057 274 R HN 0.579 nan 8.270 nan 0.000 0.455 275 L N 2.024 123.171 121.223 -0.127 0.000 2.513 275 L HA 0.230 4.574 4.340 0.006 0.000 0.222 275 L C 1.186 177.871 176.870 -0.308 0.000 1.096 275 L CA 0.460 55.107 54.840 -0.322 0.000 0.857 275 L CB -0.055 41.598 42.059 -0.677 0.000 1.026 275 L HN 1.030 nan 8.230 nan 0.000 0.469 276 G N 0.379 109.096 108.800 -0.139 0.000 2.508 276 G HA2 -0.196 3.768 3.960 0.006 0.000 0.220 276 G HA3 -0.196 3.768 3.960 0.006 0.000 0.220 276 G C -0.039 174.886 174.900 0.042 0.000 1.287 276 G CA -0.476 44.611 45.100 -0.021 0.000 0.916 276 G HN 0.382 nan 8.290 nan 0.000 0.574 277 A N 0.184 123.074 122.820 0.117 0.000 2.553 277 A HA 0.622 4.945 4.320 0.006 0.000 0.258 277 A C 1.127 178.850 177.584 0.233 0.000 1.069 277 A CA 1.904 54.016 52.037 0.125 0.000 0.767 277 A CB -0.585 18.465 19.000 0.085 0.000 0.997 277 A HN 2.597 nan 8.150 nan 0.000 0.512 278 G N 1.032 109.925 108.800 0.155 0.000 2.579 278 G HA2 0.505 4.469 3.960 0.006 0.000 0.292 278 G HA3 0.505 4.469 3.960 0.006 0.000 0.292 278 G C -0.479 174.470 174.900 0.081 0.000 1.484 278 G CA -0.609 44.595 45.100 0.172 0.000 0.813 278 G HN 0.587 nan 8.290 nan 0.000 0.515 279 L N -1.073 120.193 121.223 0.071 0.000 2.692 279 L HA 0.464 4.808 4.340 0.006 0.000 0.213 279 L C 1.746 178.622 176.870 0.011 0.000 1.546 279 L CA -0.381 54.489 54.840 0.049 0.000 2.855 279 L CB 0.081 42.193 42.059 0.087 0.000 2.652 279 L HN 0.683 nan 8.230 nan 0.000 0.901 280 H N -1.208 117.789 119.070 -0.123 0.000 2.406 280 H HA 0.129 4.687 4.556 0.004 0.000 0.304 280 H C 0.040 175.130 175.328 -0.397 0.000 1.042 280 H CA 0.667 56.515 56.048 -0.333 0.000 1.360 280 H CB 0.258 29.728 29.762 -0.487 0.000 1.448 280 H HN 0.229 nan 8.280 nan 0.000 0.553 281 Y N 1.897 122.144 120.300 -0.090 0.000 2.767 281 Y HA 0.170 4.723 4.550 0.006 0.000 0.354 281 Y C 1.088 176.917 175.900 -0.117 0.000 1.292 281 Y CA -0.266 57.733 58.100 -0.167 0.000 1.749 281 Y CB -0.245 38.156 38.460 -0.098 0.000 1.841 281 Y HN 0.174 nan 8.280 nan 0.000 0.454 282 L N -0.300 120.892 121.223 -0.051 0.000 2.187 282 L HA -0.297 4.047 4.340 0.006 0.000 0.213 282 L C 1.868 178.758 176.870 0.034 0.000 1.100 282 L CA 1.259 56.128 54.840 0.047 0.000 0.765 282 L CB -0.278 41.799 42.059 0.030 0.000 0.904 282 L HN 0.457 nan 8.230 nan 0.000 0.437 283 Q N -0.225 119.544 119.800 -0.051 0.000 2.135 283 Q HA -0.209 4.135 4.340 0.006 0.000 0.204 283 Q C 2.138 178.101 176.000 -0.061 0.000 0.981 283 Q CA 1.351 57.107 55.803 -0.079 0.000 0.856 283 Q CB -0.131 28.468 28.738 -0.231 0.000 0.902 283 Q HN 0.376 nan 8.270 nan 0.000 0.425 284 E N 0.237 120.408 120.200 -0.048 0.000 2.216 284 E HA -0.105 4.249 4.350 0.006 0.000 0.192 284 E C 0.922 177.465 176.600 -0.095 0.000 0.988 284 E CA 0.766 57.136 56.400 -0.050 0.000 0.834 284 E CB 0.102 29.795 29.700 -0.011 0.000 0.772 284 E HN 0.437 nan 8.360 nan 0.000 0.479 285 D N -0.526 119.776 120.400 -0.162 0.000 2.327 285 D HA -0.017 4.627 4.640 0.006 0.000 0.205 285 D C 0.614 176.527 176.300 -0.644 0.000 0.989 285 D CA 0.621 54.378 54.000 -0.404 0.000 0.873 285 D CB 0.324 40.822 40.800 -0.502 0.000 0.955 285 D HN 0.273 nan 8.370 nan 0.000 0.515 286 H N -0.677 118.374 119.070 -0.031 0.000 2.750 286 H HA 0.397 4.961 4.556 0.013 0.000 0.239 286 H C 1.271 176.568 175.328 -0.052 0.000 1.210 286 H CA -0.183 55.842 56.048 -0.039 0.000 0.936 286 H CB 0.648 30.377 29.762 -0.054 0.000 2.074 286 H HN -0.032 nan 8.280 nan 0.000 0.622 287 A N 0.905 123.737 122.820 0.020 0.000 1.892 287 A HA -0.212 4.112 4.320 0.006 0.000 0.218 287 A C 1.896 179.502 177.584 0.037 0.000 1.188 287 A CA 2.029 54.080 52.037 0.022 0.000 0.631 287 A CB -0.043 18.958 19.000 0.002 0.000 0.822 287 A HN 0.199 nan 8.150 nan 0.000 0.447 288 D N -0.050 120.374 120.400 0.039 0.000 2.097 288 D HA -0.044 4.599 4.640 0.006 0.000 0.195 288 D C 2.281 178.617 176.300 0.061 0.000 0.989 288 D CA 1.664 55.693 54.000 0.048 0.000 0.827 288 D CB -0.610 40.216 40.800 0.044 0.000 0.966 288 D HN 0.429 nan 8.370 nan 0.000 0.456 289 A N 0.623 123.488 122.820 0.074 0.000 1.902 289 A HA -0.141 4.183 4.320 0.006 0.000 0.217 289 A C 2.397 180.011 177.584 0.051 0.000 1.181 289 A CA 1.016 53.102 52.037 0.080 0.000 0.623 289 A CB -0.739 18.318 19.000 0.095 0.000 0.818 289 A HN 0.190 nan 8.150 nan 0.000 0.443 290 I N -0.444 120.088 120.570 -0.063 0.000 2.163 290 I HA -0.170 4.004 4.170 0.006 0.000 0.240 290 I C 2.760 178.869 176.117 -0.013 0.000 1.081 290 I CA 1.135 62.264 61.300 -0.286 0.000 1.353 290 I CB -0.704 37.042 38.000 -0.422 0.000 1.054 290 I HN 0.384 nan 8.210 nan 0.000 0.407 291 G N 0.843 109.679 108.800 0.061 0.000 2.446 291 G HA2 -0.228 3.735 3.960 0.006 0.000 0.217 291 G HA3 -0.228 3.735 3.960 0.006 0.000 0.217 291 G C 1.784 176.762 174.900 0.129 0.000 1.168 291 G CA 0.509 45.681 45.100 0.121 0.000 0.771 291 G HN 0.151 nan 8.290 nan 0.000 0.551 292 R N 0.736 121.302 120.500 0.110 0.000 2.075 292 R HA 0.027 4.371 4.340 0.006 0.000 0.232 292 R C 2.952 179.338 176.300 0.143 0.000 1.126 292 R CA 1.196 57.363 56.100 0.110 0.000 0.963 292 R CB -1.152 29.203 30.300 0.091 0.000 0.858 292 R HN 0.348 nan 8.270 nan 0.000 0.435 293 S N 0.676 116.485 115.700 0.182 0.000 2.356 293 S HA -0.088 4.386 4.470 0.006 0.000 0.223 293 S C 2.189 176.939 174.600 0.251 0.000 1.032 293 S CA 1.363 59.699 58.200 0.227 0.000 1.005 293 S CB -0.237 63.190 63.200 0.379 0.000 0.867 293 S HN 0.044 nan 8.310 nan 0.000 0.449 294 V N 1.947 122.030 119.914 0.282 0.000 2.358 294 V HA -0.166 3.958 4.120 0.006 0.000 0.246 294 V C 2.638 178.888 176.094 0.261 0.000 1.047 294 V CA 1.619 64.100 62.300 0.302 0.000 1.035 294 V CB -1.220 30.757 31.823 0.258 0.000 0.658 294 V HN 0.530 nan 8.190 nan 0.000 0.452 295 A N 0.619 123.547 122.820 0.181 0.000 1.883 295 A HA -0.128 4.196 4.320 0.006 0.000 0.217 295 A C 2.431 180.078 177.584 0.104 0.000 1.186 295 A CA 2.093 54.200 52.037 0.117 0.000 0.624 295 A CB -1.315 17.746 19.000 0.102 0.000 0.822 295 A HN 0.526 nan 8.150 nan 0.000 0.444 296 G N -1.864 107.017 108.800 0.135 0.000 2.422 296 G HA2 -0.271 3.693 3.960 0.006 0.000 0.218 296 G HA3 -0.271 3.693 3.960 0.006 0.000 0.218 296 G C 1.390 176.380 174.900 0.149 0.000 1.146 296 G CA 1.092 46.264 45.100 0.119 0.000 0.769 296 G HN 0.695 nan 8.290 nan 0.000 0.547 297 W N 1.270 122.558 121.300 -0.020 0.000 2.355 297 W HA 0.001 4.666 4.660 0.008 0.000 0.309 297 W C 2.326 178.790 176.519 -0.093 0.000 1.206 297 W CA 1.342 58.663 57.345 -0.040 0.000 1.284 297 W CB -0.284 29.159 29.460 -0.028 0.000 1.145 297 W HN 0.174 nan 8.180 nan 0.000 0.502 298 I N 0.828 121.288 120.570 -0.183 0.000 2.179 298 I HA -0.333 3.840 4.170 0.006 0.000 0.242 298 I C 2.651 178.618 176.117 -0.250 0.000 1.088 298 I CA 1.616 62.611 61.300 -0.508 0.000 1.357 298 I CB -1.170 36.500 38.000 -0.550 0.000 1.051 298 I HN 0.100 nan 8.210 nan 0.000 0.409 299 A N 0.961 123.716 122.820 -0.109 0.000 1.917 299 A HA -0.188 4.136 4.320 0.006 0.000 0.219 299 A C 2.426 179.977 177.584 -0.056 0.000 1.182 299 A CA 2.171 54.176 52.037 -0.053 0.000 0.633 299 A CB -1.509 17.486 19.000 -0.007 0.000 0.819 299 A HN 0.486 nan 8.150 nan 0.000 0.448 300 G N -0.136 108.629 108.800 -0.059 0.000 2.414 300 G HA2 -0.162 3.802 3.960 0.006 0.000 0.215 300 G HA3 -0.162 3.802 3.960 0.006 0.000 0.215 300 G C 1.544 176.392 174.900 -0.086 0.000 1.188 300 G CA 1.091 46.162 45.100 -0.049 0.000 0.783 300 G HN 0.476 nan 8.290 nan 0.000 0.537 301 I N 0.716 121.183 120.570 -0.172 0.000 2.163 301 I HA -0.135 4.039 4.170 0.006 0.000 0.243 301 I C 2.609 178.675 176.117 -0.084 0.000 1.085 301 I CA 1.118 62.319 61.300 -0.165 0.000 1.347 301 I CB -0.128 37.705 38.000 -0.278 0.000 1.044 301 I HN 0.099 nan 8.210 nan 0.000 0.408 302 E N 0.868 121.027 120.200 -0.068 0.000 2.338 302 E HA -0.110 4.244 4.350 0.006 0.000 0.197 302 E C 2.199 178.783 176.600 -0.027 0.000 1.007 302 E CA 1.061 57.445 56.400 -0.027 0.000 0.849 302 E CB -0.162 29.534 29.700 -0.008 0.000 0.774 302 E HN 0.509 nan 8.360 nan 0.000 0.506 303 A N 0.560 123.361 122.820 -0.032 0.000 2.066 303 A HA -0.029 4.295 4.320 0.006 0.000 0.218 303 A C 2.273 179.844 177.584 -0.020 0.000 1.157 303 A CA 0.884 52.908 52.037 -0.021 0.000 0.670 303 A CB 0.147 19.137 19.000 -0.017 0.000 0.804 303 A HN 0.131 nan 8.150 nan 0.000 0.453 304 V N -1.207 118.691 119.914 -0.027 0.000 3.359 304 V HA 0.175 4.299 4.120 0.006 0.000 0.245 304 V C 0.726 176.805 176.094 -0.026 0.000 1.247 304 V CA 0.633 62.919 62.300 -0.023 0.000 1.145 304 V CB -0.533 31.275 31.823 -0.024 0.000 0.906 304 V HN 0.937 nan 8.190 nan 0.000 0.464 305 R N 0.000 120.481 120.500 -0.032 0.000 2.786 305 R HA 0.000 4.344 4.340 0.006 0.000 0.208 305 R CA 0.000 56.079 56.100 -0.036 0.000 0.921 305 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 305 R HN 0.000 nan 8.270 nan 0.000 0.535