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 1del_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLIFLSGVK RSGKDTTADF IMSNYSAVKY QLAGPIKDAL AYAWGVFAAN DATA SEQUENCE TDYPCLTRKE FEGIDYDRET NLNLTKLEVI TIMEQAFCYL NGKSPIKGVF DATA SEQUENCE VFDDEGKESV NFVAFNKITD VINNIEDQWS VRRLMQALGT DLIVNNFDRM DATA SEQUENCE YWVKLFALDY LDKFNSGYDY YIVPDTRQDH EMDAARAMGA TVIHVVRPGX DATA SEQUENCE XXXXXXXXXA GLPIRDGDLV ITNDGSLEEL FSKIKNTLKV L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.141 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.165 0.000 1.302 2 K N 3.107 123.508 120.400 0.002 0.000 2.227 2 K HA 0.501 4.821 4.320 -0.001 0.000 0.280 2 K C -0.929 175.843 176.600 0.287 0.000 1.041 2 K CA -0.616 55.763 56.287 0.154 0.000 0.905 2 K CB 1.199 33.838 32.500 0.232 0.000 1.068 2 K HN 0.647 nan 8.250 nan 0.000 0.470 3 L N 5.491 126.873 121.223 0.264 0.000 2.278 3 L HA 0.422 4.761 4.340 -0.001 0.000 0.287 3 L C -0.705 176.309 176.870 0.239 0.000 1.072 3 L CA 0.086 55.078 54.840 0.253 0.000 0.819 3 L CB 0.095 42.215 42.059 0.102 0.000 1.176 3 L HN 0.513 nan 8.230 nan 0.000 0.435 4 I N 5.539 126.259 120.570 0.250 0.000 2.436 4 I HA 0.309 4.479 4.170 -0.001 0.000 0.289 4 I C -1.105 175.110 176.117 0.162 0.000 1.010 4 I CA -0.383 61.019 61.300 0.171 0.000 1.098 4 I CB 1.530 39.569 38.000 0.065 0.000 1.266 4 I HN 0.407 nan 8.210 nan 0.000 0.434 5 F N 6.497 126.394 119.950 -0.088 0.000 2.388 5 F HA 0.477 5.004 4.527 -0.001 0.000 0.358 5 F C -0.049 175.662 175.800 -0.148 0.000 1.122 5 F CA -0.466 57.454 58.000 -0.134 0.000 1.056 5 F CB 1.171 40.066 39.000 -0.175 0.000 1.155 5 F HN 0.143 nan 8.300 nan 0.000 0.461 6 L N 2.909 124.094 121.223 -0.064 0.000 2.350 6 L HA 0.509 4.849 4.340 -0.001 0.000 0.275 6 L C 0.276 177.095 176.870 -0.086 0.000 1.099 6 L CA -0.410 54.380 54.840 -0.084 0.000 0.808 6 L CB 1.457 43.463 42.059 -0.087 0.000 1.149 6 L HN 0.533 nan 8.230 nan 0.000 0.442 7 S N 1.318 116.950 115.700 -0.113 0.000 2.557 7 S HA 0.913 5.383 4.470 -0.001 0.000 0.291 7 S C -0.610 174.001 174.600 0.017 0.000 1.116 7 S CA -0.179 57.976 58.200 -0.075 0.000 0.992 7 S CB 1.707 64.781 63.200 -0.209 0.000 1.028 7 S HN 0.913 nan 8.310 nan 0.000 0.484 8 G N 1.874 110.695 108.800 0.036 0.000 2.404 8 G HA2 0.448 4.408 3.960 -0.001 0.000 0.298 8 G HA3 0.448 4.408 3.960 -0.001 0.000 0.298 8 G C -0.852 174.062 174.900 0.023 0.000 1.577 8 G CA -0.027 45.099 45.100 0.043 0.000 0.847 8 G HN 1.527 nan 8.290 nan 0.000 0.598 9 V N -0.886 119.041 119.914 0.022 0.000 3.170 9 V HA 0.772 4.892 4.120 -0.001 0.000 0.309 9 V C 0.870 176.963 176.094 -0.000 0.000 1.071 9 V CA -1.014 61.292 62.300 0.009 0.000 1.063 9 V CB 1.632 33.460 31.823 0.009 0.000 1.123 9 V HN 1.000 nan 8.190 nan 0.000 0.464 10 K N 2.478 122.875 120.400 -0.006 0.000 2.511 10 K HA 0.040 4.360 4.320 -0.001 0.000 0.280 10 K C 0.640 177.233 176.600 -0.011 0.000 1.008 10 K CA 0.993 57.274 56.287 -0.011 0.000 1.050 10 K CB -0.182 32.309 32.500 -0.014 0.000 0.889 10 K HN 0.930 nan 8.250 nan 0.000 0.484 11 R N 1.175 121.668 120.500 -0.012 0.000 3.954 11 R HA -0.185 4.155 4.340 -0.001 0.000 0.422 11 R C 1.103 177.395 176.300 -0.013 0.000 1.091 11 R CA 1.230 57.322 56.100 -0.014 0.000 1.168 11 R CB -2.386 27.904 30.300 -0.016 0.000 1.752 11 R HN 0.888 nan 8.270 nan 0.000 0.547 12 S N -0.875 114.820 115.700 -0.009 0.000 2.481 12 S HA 0.163 4.633 4.470 -0.001 0.000 0.231 12 S C 1.477 176.070 174.600 -0.011 0.000 0.996 12 S CA 0.718 58.914 58.200 -0.007 0.000 0.942 12 S CB 0.857 64.059 63.200 0.004 0.000 0.768 12 S HN 0.932 nan 8.310 nan 0.000 0.520 13 G N 1.644 110.439 108.800 -0.008 0.000 2.138 13 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.193 13 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.193 13 G C 0.587 175.494 174.900 0.013 0.000 0.998 13 G CA 0.335 45.433 45.100 -0.004 0.000 0.668 13 G HN 0.527 nan 8.290 nan 0.000 0.516 14 K N 0.141 120.545 120.400 0.008 0.000 2.097 14 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 14 K C 1.678 178.282 176.600 0.007 0.000 1.050 14 K CA 1.480 57.770 56.287 0.005 0.000 0.938 14 K CB -0.135 32.362 32.500 -0.004 0.000 0.718 14 K HN 0.245 nan 8.250 nan 0.000 0.442 15 D N 0.228 120.632 120.400 0.007 0.000 2.183 15 D HA -0.081 4.559 4.640 -0.001 0.000 0.203 15 D C 1.658 177.984 176.300 0.044 0.000 0.969 15 D CA 1.147 55.152 54.000 0.008 0.000 0.842 15 D CB -0.118 40.680 40.800 -0.003 0.000 0.957 15 D HN 0.236 nan 8.370 nan 0.000 0.484 16 T N -0.046 114.550 114.554 0.071 0.000 2.821 16 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 16 T C 1.944 176.771 174.700 0.211 0.000 1.046 16 T CA 1.279 63.466 62.100 0.145 0.000 1.139 16 T CB -0.202 68.745 68.868 0.132 0.000 0.871 16 T HN 0.125 nan 8.240 nan 0.000 0.454 17 T N 1.790 116.430 114.554 0.144 0.000 2.777 17 T HA 0.052 4.402 4.350 -0.001 0.000 0.266 17 T C 2.387 177.157 174.700 0.117 0.000 1.040 17 T CA 1.040 63.227 62.100 0.145 0.000 1.141 17 T CB -0.406 68.501 68.868 0.065 0.000 0.868 17 T HN 0.405 nan 8.240 nan 0.000 0.444 18 A N 1.853 124.703 122.820 0.050 0.000 1.930 18 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 18 A C 2.109 179.702 177.584 0.016 0.000 1.175 18 A CA 1.555 53.593 52.037 0.001 0.000 0.627 18 A CB -0.538 18.439 19.000 -0.037 0.000 0.815 18 A HN 0.327 nan 8.150 nan 0.000 0.443 19 D N -0.905 119.524 120.400 0.049 0.000 2.097 19 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 19 D C 1.643 177.959 176.300 0.027 0.000 0.989 19 D CA 1.390 55.413 54.000 0.039 0.000 0.827 19 D CB -0.518 40.323 40.800 0.068 0.000 0.966 19 D HN 0.489 nan 8.370 nan 0.000 0.456 20 F N 1.260 121.172 119.950 -0.063 0.000 2.202 20 F HA -0.117 4.409 4.527 -0.001 0.000 0.301 20 F C 2.058 177.823 175.800 -0.059 0.000 1.082 20 F CA 1.030 58.921 58.000 -0.183 0.000 1.313 20 F CB -0.098 38.683 39.000 -0.366 0.000 1.024 20 F HN -0.118 nan 8.300 nan 0.000 0.495 21 I N -0.675 119.897 120.570 0.004 0.000 2.400 21 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 21 I C 2.197 178.328 176.117 0.023 0.000 1.109 21 I CA 0.504 61.813 61.300 0.014 0.000 1.425 21 I CB -0.351 37.593 38.000 -0.093 0.000 1.094 21 I HN 0.104 nan 8.210 nan 0.000 0.425 22 M N 0.132 119.711 119.600 -0.036 0.000 2.159 22 M HA -0.149 4.331 4.480 -0.001 0.000 0.263 22 M C 2.438 178.701 176.300 -0.062 0.000 1.063 22 M CA 1.671 56.950 55.300 -0.036 0.000 1.110 22 M CB -1.197 31.372 32.600 -0.051 0.000 1.374 22 M HN 0.118 nan 8.290 nan 0.000 0.411 23 S N 0.401 116.019 115.700 -0.138 0.000 2.414 23 S HA 0.032 4.502 4.470 -0.001 0.000 0.227 23 S C 1.510 175.942 174.600 -0.281 0.000 1.022 23 S CA 0.723 58.809 58.200 -0.191 0.000 0.958 23 S CB -0.117 62.950 63.200 -0.222 0.000 0.797 23 S HN 0.540 nan 8.310 nan 0.000 0.493 24 N N -0.487 117.962 118.700 -0.418 0.000 2.220 24 N HA 0.195 4.935 4.740 -0.001 0.000 0.195 24 N C -0.827 174.274 175.510 -0.681 0.000 1.123 24 N CA 0.306 52.986 53.050 -0.617 0.000 0.874 24 N CB 0.661 38.487 38.487 -1.102 0.000 0.995 24 N HN 0.330 nan 8.380 nan 0.000 0.498 25 Y N -0.177 120.047 120.300 -0.127 0.000 2.665 25 Y HA 0.256 4.806 4.550 -0.001 0.000 0.336 25 Y C 0.241 176.192 175.900 0.086 0.000 1.085 25 Y CA -1.055 57.066 58.100 0.035 0.000 1.096 25 Y CB 1.110 39.674 38.460 0.174 0.000 1.301 25 Y HN -0.333 nan 8.280 nan 0.000 0.493 26 S N 1.138 117.026 115.700 0.315 0.000 2.494 26 S HA 0.717 5.187 4.470 -0.001 0.000 0.312 26 S C -0.713 174.091 174.600 0.340 0.000 1.121 26 S CA -0.203 58.151 58.200 0.257 0.000 1.068 26 S CB -1.157 62.143 63.200 0.165 0.000 1.141 26 S HN 0.691 nan 8.310 nan 0.000 0.527 27 A N 4.063 127.046 122.820 0.271 0.000 2.539 27 A HA 0.806 5.126 4.320 -0.001 0.000 0.296 27 A C -0.909 176.557 177.584 -0.197 0.000 1.073 27 A CA -0.674 51.443 52.037 0.134 0.000 0.700 27 A CB 1.845 20.943 19.000 0.164 0.000 1.296 27 A HN 0.773 nan 8.150 nan 0.000 0.405 28 V N 1.039 120.689 119.914 -0.438 0.000 2.769 28 V HA 0.805 4.925 4.120 -0.001 0.000 0.312 28 V C -0.493 175.316 176.094 -0.475 0.000 1.061 28 V CA -0.646 61.260 62.300 -0.655 0.000 0.931 28 V CB 1.849 33.023 31.823 -1.082 0.000 1.010 28 V HN 1.088 nan 8.190 nan 0.000 0.433 29 K N 4.764 124.930 120.400 -0.389 0.000 2.270 29 K HA 0.558 4.877 4.320 -0.001 0.000 0.255 29 K C -2.078 174.360 176.600 -0.270 0.000 0.936 29 K CA -0.561 55.529 56.287 -0.329 0.000 0.809 29 K CB 1.702 34.078 32.500 -0.207 0.000 1.131 29 K HN 0.717 nan 8.250 nan 0.000 0.427 30 Y N 2.397 122.456 120.300 -0.402 0.000 2.373 30 Y HA 0.285 4.835 4.550 -0.000 0.000 0.336 30 Y C -1.297 174.507 175.900 -0.160 0.000 0.979 30 Y CA -0.527 57.446 58.100 -0.213 0.000 1.080 30 Y CB 2.070 40.488 38.460 -0.070 0.000 1.190 30 Y HN 0.629 nan 8.280 nan 0.000 0.446 31 Q N 6.435 125.793 119.800 -0.736 0.000 2.303 31 Q HA 0.301 4.641 4.340 -0.001 0.000 0.257 31 Q C 0.692 176.314 176.000 -0.631 0.000 0.941 31 Q CA -0.448 55.030 55.803 -0.542 0.000 0.931 31 Q CB 1.851 30.353 28.738 -0.394 0.000 1.215 31 Q HN 0.931 nan 8.270 nan 0.000 0.437 32 L N 1.275 122.348 121.223 -0.251 0.000 2.127 32 L HA -0.225 4.115 4.340 -0.001 0.000 0.211 32 L C 1.830 178.616 176.870 -0.140 0.000 1.089 32 L CA 1.318 56.150 54.840 -0.012 0.000 0.757 32 L CB -0.297 41.804 42.059 0.069 0.000 0.899 32 L HN 0.701 nan 8.230 nan 0.000 0.434 33 A N -0.159 122.508 122.820 -0.255 0.000 2.251 33 A HA 0.179 4.498 4.320 -0.001 0.000 0.209 33 A C 2.240 179.668 177.584 -0.260 0.000 1.187 33 A CA 0.691 52.537 52.037 -0.317 0.000 0.823 33 A CB -0.635 18.212 19.000 -0.255 0.000 0.846 33 A HN 0.397 nan 8.150 nan 0.000 0.486 34 G N 1.698 110.339 108.800 -0.264 0.000 2.586 34 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 34 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 34 G C -0.198 174.650 174.900 -0.087 0.000 1.216 34 G CA 1.444 46.425 45.100 -0.199 0.000 0.786 34 G HN 0.495 nan 8.290 nan 0.000 0.583 35 P HA -0.047 nan 4.420 nan 0.000 0.219 35 P C 1.865 179.224 177.300 0.098 0.000 1.146 35 P CA 0.804 64.014 63.100 0.183 0.000 0.808 35 P CB -0.096 31.864 31.700 0.434 0.000 0.779 36 I N -0.253 120.239 120.570 -0.131 0.000 2.163 36 I HA -0.228 3.942 4.170 -0.001 0.000 0.240 36 I C 2.299 178.322 176.117 -0.157 0.000 1.081 36 I CA 1.616 62.780 61.300 -0.227 0.000 1.353 36 I CB -0.534 37.170 38.000 -0.494 0.000 1.054 36 I HN -0.082 nan 8.210 nan 0.000 0.407 37 K N 0.422 120.729 120.400 -0.155 0.000 2.148 37 K HA -0.153 4.167 4.320 -0.001 0.000 0.204 37 K C 1.621 178.040 176.600 -0.301 0.000 1.050 37 K CA 1.243 57.431 56.287 -0.166 0.000 0.942 37 K CB -0.159 32.308 32.500 -0.056 0.000 0.724 37 K HN 0.285 nan 8.250 nan 0.000 0.446 38 D N 0.915 121.175 120.400 -0.233 0.000 2.117 38 D HA -0.109 4.531 4.640 -0.001 0.000 0.198 38 D C 1.872 177.796 176.300 -0.627 0.000 0.982 38 D CA 1.259 55.069 54.000 -0.316 0.000 0.828 38 D CB -0.113 40.594 40.800 -0.154 0.000 0.967 38 D HN 0.185 nan 8.370 nan 0.000 0.464 39 A N 0.555 123.037 122.820 -0.564 0.000 1.929 39 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 39 A C 2.374 179.786 177.584 -0.288 0.000 1.176 39 A CA 0.651 52.359 52.037 -0.549 0.000 0.628 39 A CB -0.602 18.369 19.000 -0.048 0.000 0.816 39 A HN 0.170 nan 8.150 nan 0.000 0.444 40 L N -0.909 120.104 121.223 -0.351 0.000 2.056 40 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 40 L C 3.077 179.515 176.870 -0.720 0.000 1.078 40 L CA 1.012 55.602 54.840 -0.417 0.000 0.749 40 L CB -0.500 41.331 42.059 -0.380 0.000 0.901 40 L HN 0.440 nan 8.230 nan 0.000 0.433 41 A N -0.737 121.457 122.820 -1.044 0.000 1.930 41 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 41 A C 2.150 179.596 177.584 -0.229 0.000 1.175 41 A CA 1.460 53.024 52.037 -0.788 0.000 0.627 41 A CB -0.731 17.928 19.000 -0.568 0.000 0.815 41 A HN 0.504 nan 8.150 nan 0.000 0.443 42 Y N 0.424 120.520 120.300 -0.341 0.000 2.153 42 Y HA 0.049 4.599 4.550 -0.001 0.000 0.289 42 Y C 2.525 178.387 175.900 -0.064 0.000 1.127 42 Y CA 1.282 59.269 58.100 -0.188 0.000 1.131 42 Y CB -0.566 37.705 38.460 -0.315 0.000 0.995 42 Y HN 0.253 nan 8.280 nan 0.000 0.505 43 A N 0.899 123.633 122.820 -0.143 0.000 2.067 43 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 43 A C 2.198 179.729 177.584 -0.089 0.000 1.158 43 A CA 1.284 53.232 52.037 -0.147 0.000 0.661 43 A CB -1.490 17.523 19.000 0.022 0.000 0.801 43 A HN 0.878 nan 8.150 nan 0.000 0.452 44 W N 0.697 121.888 121.300 -0.182 0.000 2.413 44 W HA -0.084 4.575 4.660 -0.001 0.000 0.315 44 W C 2.037 178.565 176.519 0.015 0.000 1.186 44 W CA 1.547 58.880 57.345 -0.020 0.000 1.326 44 W CB -0.798 28.715 29.460 0.088 0.000 1.153 44 W HN 0.360 nan 8.180 nan 0.000 0.489 45 G N 1.359 110.216 108.800 0.096 0.000 2.513 45 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.219 45 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.219 45 G C 1.527 176.327 174.900 -0.167 0.000 1.160 45 G CA 2.026 47.118 45.100 -0.012 0.000 0.767 45 G HN 0.212 nan 8.290 nan 0.000 0.571 46 V N 0.362 120.130 119.914 -0.244 0.000 2.282 46 V HA -0.175 3.945 4.120 -0.001 0.000 0.249 46 V C 2.321 178.317 176.094 -0.164 0.000 1.057 46 V CA 2.295 64.457 62.300 -0.229 0.000 1.032 46 V CB -0.528 31.104 31.823 -0.319 0.000 0.645 46 V HN 0.474 nan 8.190 nan 0.000 0.447 47 F N 1.459 121.193 119.950 -0.361 0.000 2.094 47 F HA 0.087 4.614 4.527 -0.001 0.000 0.291 47 F C 2.181 177.704 175.800 -0.462 0.000 1.109 47 F CA 1.402 59.171 58.000 -0.385 0.000 1.221 47 F CB -0.771 37.975 39.000 -0.423 0.000 1.014 47 F HN 0.028 nan 8.300 nan 0.000 0.473 48 A N 0.521 122.881 122.820 -0.767 0.000 2.272 48 A HA 0.085 4.405 4.320 -0.001 0.000 0.213 48 A C 2.133 179.477 177.584 -0.400 0.000 1.183 48 A CA 1.289 52.851 52.037 -0.792 0.000 0.719 48 A CB -1.541 16.916 19.000 -0.906 0.000 0.771 48 A HN 0.614 nan 8.150 nan 0.000 0.484 49 A N 0.835 123.450 122.820 -0.342 0.000 1.835 49 A HA -0.106 4.214 4.320 -0.001 0.000 0.213 49 A C 1.922 179.380 177.584 -0.211 0.000 1.210 49 A CA 1.258 53.176 52.037 -0.198 0.000 0.605 49 A CB -0.573 18.337 19.000 -0.150 0.000 0.860 49 A HN 0.526 nan 8.150 nan 0.000 0.447 50 N N 0.645 119.187 118.700 -0.262 0.000 2.049 50 N HA -0.135 4.605 4.740 -0.001 0.000 0.198 50 N C 1.380 176.746 175.510 -0.240 0.000 1.030 50 N CA 1.826 54.736 53.050 -0.234 0.000 0.870 50 N CB -1.333 36.994 38.487 -0.268 0.000 1.045 50 N HN 0.709 nan 8.380 nan 0.000 0.434 51 T N -1.435 112.908 114.554 -0.350 0.000 2.770 51 T HA 0.144 4.494 4.350 -0.001 0.000 0.281 51 T C 0.139 174.734 174.700 -0.176 0.000 0.981 51 T CA -0.517 61.420 62.100 -0.272 0.000 0.955 51 T CB 1.077 69.787 68.868 -0.264 0.000 1.060 51 T HN -0.052 nan 8.240 nan 0.000 0.531 52 D N -0.128 120.157 120.400 -0.192 0.000 2.894 52 D HA 0.270 4.910 4.640 -0.001 0.000 0.248 52 D C -1.129 175.073 176.300 -0.164 0.000 1.291 52 D CA -0.377 53.531 54.000 -0.154 0.000 0.840 52 D CB -0.415 40.283 40.800 -0.170 0.000 1.044 52 D HN 0.409 nan 8.370 nan 0.000 0.484 53 Y N 0.712 120.984 120.300 -0.047 0.000 2.453 53 Y HA 0.388 4.938 4.550 -0.001 0.000 0.326 53 Y C -1.502 174.494 175.900 0.160 0.000 1.186 53 Y CA -2.359 55.789 58.100 0.080 0.000 1.200 53 Y CB 0.497 39.007 38.460 0.082 0.000 1.247 53 Y HN 0.098 nan 8.280 nan 0.000 0.482 54 P HA -0.006 nan 4.420 nan 0.000 0.270 54 P C -0.920 176.624 177.300 0.408 0.000 1.227 54 P CA -0.076 63.231 63.100 0.346 0.000 0.788 54 P CB 0.520 32.399 31.700 0.299 0.000 0.926 55 C N 1.648 121.099 119.300 0.252 0.000 2.264 55 C HA 0.409 4.869 4.460 -0.001 0.000 0.324 55 C C 0.507 175.570 174.990 0.122 0.000 1.267 55 C CA -0.459 58.724 59.018 0.276 0.000 1.618 55 C CB -1.071 26.778 27.740 0.181 0.000 2.278 55 C HN 0.384 nan 8.230 nan 0.000 0.499 56 L N 5.244 126.543 121.223 0.127 0.000 2.283 56 L HA 0.340 4.679 4.340 -0.001 0.000 0.281 56 L C 0.942 177.859 176.870 0.080 0.000 1.033 56 L CA 0.122 54.813 54.840 -0.249 0.000 0.848 56 L CB 1.062 42.518 42.059 -1.005 0.000 1.226 56 L HN 0.792 nan 8.230 nan 0.000 0.429 57 T N -1.172 113.400 114.554 0.030 0.000 2.788 57 T HA 0.169 4.518 4.350 -0.001 0.000 0.280 57 T C 1.033 175.826 174.700 0.155 0.000 0.984 57 T CA -0.643 61.512 62.100 0.091 0.000 0.972 57 T CB 1.592 70.481 68.868 0.035 0.000 1.039 57 T HN 0.503 nan 8.240 nan 0.000 0.530 58 R N 0.380 120.941 120.500 0.102 0.000 2.189 58 R HA 0.053 4.393 4.340 -0.001 0.000 0.223 58 R C 2.139 178.491 176.300 0.086 0.000 1.092 58 R CA 1.547 57.700 56.100 0.088 0.000 0.989 58 R CB -0.679 29.630 30.300 0.014 0.000 0.876 58 R HN 0.797 nan 8.270 nan 0.000 0.457 59 K N -0.018 120.408 120.400 0.043 0.000 2.288 59 K HA -0.070 4.250 4.320 -0.001 0.000 0.201 59 K C 1.007 177.598 176.600 -0.016 0.000 1.048 59 K CA 1.320 57.616 56.287 0.015 0.000 0.956 59 K CB 0.246 32.751 32.500 0.008 0.000 0.746 59 K HN 0.249 nan 8.250 nan 0.000 0.461 60 E N -0.440 119.700 120.200 -0.099 0.000 2.190 60 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 60 E C 1.681 178.104 176.600 -0.295 0.000 0.978 60 E CA 0.579 56.810 56.400 -0.282 0.000 0.839 60 E CB -0.284 28.960 29.700 -0.761 0.000 0.787 60 E HN 0.257 nan 8.360 nan 0.000 0.473 61 F N 1.926 121.742 119.950 -0.224 0.000 2.269 61 F HA -0.107 4.420 4.527 -0.001 0.000 0.301 61 F C 2.358 178.111 175.800 -0.078 0.000 1.082 61 F CA 1.201 59.105 58.000 -0.160 0.000 1.360 61 F CB 0.058 38.958 39.000 -0.167 0.000 1.041 61 F HN 0.012 nan 8.300 nan 0.000 0.512 62 E N -0.096 120.153 120.200 0.081 0.000 2.371 62 E HA 0.097 4.446 4.350 -0.001 0.000 0.194 62 E C 1.670 178.287 176.600 0.028 0.000 1.012 62 E CA 0.790 57.213 56.400 0.037 0.000 0.860 62 E CB -0.216 29.496 29.700 0.020 0.000 0.811 62 E HN 0.264 nan 8.360 nan 0.000 0.502 63 G N 0.549 109.379 108.800 0.051 0.000 2.137 63 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.237 63 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.237 63 G C 0.126 175.062 174.900 0.060 0.000 1.002 63 G CA 0.195 45.346 45.100 0.084 0.000 0.702 63 G HN 0.267 nan 8.290 nan 0.000 0.515 64 I N 1.487 122.087 120.570 0.050 0.000 2.329 64 I HA 0.173 4.343 4.170 -0.001 0.000 0.295 64 I C 0.217 176.366 176.117 0.054 0.000 1.109 64 I CA -0.083 61.237 61.300 0.034 0.000 1.297 64 I CB 0.398 38.409 38.000 0.018 0.000 1.433 64 I HN 0.132 nan 8.210 nan 0.000 0.509 65 D N 4.833 125.259 120.400 0.043 0.000 2.689 65 D HA -0.286 4.353 4.640 -0.001 0.000 0.237 65 D C -0.899 175.460 176.300 0.097 0.000 1.148 65 D CA 1.103 55.129 54.000 0.042 0.000 0.656 65 D CB -1.171 39.646 40.800 0.030 0.000 1.050 65 D HN 0.504 nan 8.370 nan 0.000 0.426 66 Y N -0.116 120.143 120.300 -0.068 0.000 2.480 66 Y HA 0.344 4.894 4.550 -0.001 0.000 0.329 66 Y C -1.570 174.270 175.900 -0.100 0.000 1.127 66 Y CA -1.281 56.763 58.100 -0.093 0.000 1.037 66 Y CB 1.639 40.018 38.460 -0.135 0.000 1.320 66 Y HN -0.166 nan 8.280 nan 0.000 0.446 67 D N 4.280 124.065 120.400 -1.026 0.000 2.317 67 D HA 0.306 4.946 4.640 -0.001 0.000 0.234 67 D C 0.330 176.052 176.300 -0.962 0.000 1.112 67 D CA -0.190 53.369 54.000 -0.735 0.000 0.840 67 D CB 1.099 41.623 40.800 -0.460 0.000 1.078 67 D HN 0.751 nan 8.370 nan 0.000 0.486 68 R N 2.237 122.480 120.500 -0.427 0.000 2.313 68 R HA 0.042 4.381 4.340 -0.001 0.000 0.199 68 R C 0.930 177.143 176.300 -0.144 0.000 0.958 68 R CA 0.273 56.265 56.100 -0.181 0.000 1.047 68 R CB 0.503 30.795 30.300 -0.013 0.000 0.955 68 R HN 0.422 nan 8.270 nan 0.000 0.481 69 E N 0.171 120.262 120.200 -0.182 0.000 2.371 69 E HA 0.000 4.350 4.350 -0.001 0.000 0.194 69 E C 0.187 176.722 176.600 -0.108 0.000 1.012 69 E CA 0.444 56.773 56.400 -0.118 0.000 0.860 69 E CB 0.163 29.796 29.700 -0.112 0.000 0.811 69 E HN 0.079 nan 8.360 nan 0.000 0.502 70 T N 2.736 117.194 114.554 -0.161 0.000 2.905 70 T HA -0.063 4.287 4.350 -0.001 0.000 0.299 70 T C 0.438 175.127 174.700 -0.018 0.000 1.024 70 T CA 0.130 62.165 62.100 -0.109 0.000 1.151 70 T CB 0.165 68.930 68.868 -0.172 0.000 0.987 70 T HN -0.008 nan 8.240 nan 0.000 0.535 71 N N 2.572 121.281 118.700 0.014 0.000 2.488 71 N HA 0.135 4.874 4.740 -0.001 0.000 0.274 71 N C 0.529 176.111 175.510 0.121 0.000 1.111 71 N CA -0.324 52.765 53.050 0.064 0.000 0.974 71 N CB 0.602 39.118 38.487 0.049 0.000 1.089 71 N HN 0.515 nan 8.380 nan 0.000 0.465 72 L N 2.163 123.490 121.223 0.173 0.000 2.640 72 L HA 0.244 4.584 4.340 -0.001 0.000 0.230 72 L C 0.116 177.192 176.870 0.343 0.000 1.123 72 L CA -0.187 54.797 54.840 0.239 0.000 0.900 72 L CB -0.324 41.849 42.059 0.190 0.000 1.146 72 L HN 0.545 nan 8.230 nan 0.000 0.484 73 N N 1.543 120.414 118.700 0.286 0.000 2.708 73 N HA -0.146 4.594 4.740 -0.001 0.000 0.255 73 N C -0.691 175.037 175.510 0.363 0.000 1.046 73 N CA 0.668 53.894 53.050 0.293 0.000 0.715 73 N CB -1.330 37.317 38.487 0.266 0.000 0.895 73 N HN 0.295 nan 8.380 nan 0.000 0.545 74 L N 0.483 121.910 121.223 0.340 0.000 2.334 74 L HA 0.401 4.740 4.340 -0.001 0.000 0.275 74 L C 1.097 178.134 176.870 0.279 0.000 1.036 74 L CA -0.586 54.416 54.840 0.270 0.000 0.807 74 L CB 1.486 43.596 42.059 0.084 0.000 1.231 74 L HN -0.001 nan 8.230 nan 0.000 0.438 75 T N 0.604 115.274 114.554 0.193 0.000 2.899 75 T HA 0.103 4.453 4.350 -0.001 0.000 0.295 75 T C 1.114 175.865 174.700 0.085 0.000 1.033 75 T CA -0.576 61.622 62.100 0.163 0.000 1.084 75 T CB 1.189 70.139 68.868 0.137 0.000 0.979 75 T HN 0.511 nan 8.240 nan 0.000 0.532 76 K N 0.677 121.158 120.400 0.135 0.000 2.280 76 K HA -0.023 4.297 4.320 -0.001 0.000 0.202 76 K C 1.805 178.385 176.600 -0.034 0.000 1.047 76 K CA 0.475 56.809 56.287 0.079 0.000 0.942 76 K CB -0.057 32.535 32.500 0.153 0.000 0.739 76 K HN 0.320 nan 8.250 nan 0.000 0.457 77 L N 1.491 122.723 121.223 0.014 0.000 2.179 77 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 77 L C 1.658 178.515 176.870 -0.022 0.000 1.096 77 L CA 1.821 56.672 54.840 0.019 0.000 0.779 77 L CB -0.426 41.675 42.059 0.070 0.000 0.922 77 L HN 0.229 nan 8.230 nan 0.000 0.443 78 E N -1.414 118.754 120.200 -0.053 0.000 2.170 78 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 78 E C 2.185 178.517 176.600 -0.447 0.000 0.981 78 E CA 0.506 56.818 56.400 -0.146 0.000 0.830 78 E CB -0.035 29.648 29.700 -0.029 0.000 0.775 78 E HN 0.209 nan 8.360 nan 0.000 0.470 79 V N 1.871 121.503 119.914 -0.470 0.000 2.343 79 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 79 V C 2.251 178.053 176.094 -0.486 0.000 1.051 79 V CA 1.505 63.412 62.300 -0.656 0.000 1.036 79 V CB -0.326 30.814 31.823 -1.138 0.000 0.654 79 V HN 0.244 nan 8.190 nan 0.000 0.451 80 I N 0.629 120.985 120.570 -0.356 0.000 2.286 80 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 80 I C 2.656 178.599 176.117 -0.291 0.000 1.115 80 I CA 1.987 63.093 61.300 -0.322 0.000 1.392 80 I CB -0.523 37.339 38.000 -0.230 0.000 1.065 80 I HN 0.526 nan 8.210 nan 0.000 0.418 81 T N -0.890 113.554 114.554 -0.183 0.000 2.857 81 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 81 T C 1.850 176.453 174.700 -0.162 0.000 1.048 81 T CA 0.805 62.853 62.100 -0.086 0.000 1.139 81 T CB -0.607 68.284 68.868 0.038 0.000 0.874 81 T HN 0.233 nan 8.240 nan 0.000 0.455 82 I N 0.678 121.066 120.570 -0.303 0.000 2.163 82 I HA -0.161 4.009 4.170 -0.001 0.000 0.243 82 I C 2.817 178.831 176.117 -0.171 0.000 1.085 82 I CA 1.327 62.450 61.300 -0.296 0.000 1.347 82 I CB -0.412 37.332 38.000 -0.428 0.000 1.044 82 I HN 0.183 nan 8.210 nan 0.000 0.408 83 M N -0.076 119.387 119.600 -0.228 0.000 2.117 83 M HA -0.217 4.262 4.480 -0.001 0.000 0.262 83 M C 2.259 178.423 176.300 -0.226 0.000 1.065 83 M CA 1.601 56.783 55.300 -0.196 0.000 1.114 83 M CB -1.208 31.197 32.600 -0.324 0.000 1.361 83 M HN 0.318 nan 8.290 nan 0.000 0.408 84 E N -0.243 119.772 120.200 -0.307 0.000 2.150 84 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 84 E C 1.885 178.466 176.600 -0.031 0.000 0.985 84 E CA 0.895 57.129 56.400 -0.277 0.000 0.814 84 E CB 0.242 29.803 29.700 -0.231 0.000 0.752 84 E HN 0.393 nan 8.360 nan 0.000 0.466 85 Q N -0.132 119.680 119.800 0.019 0.000 2.172 85 Q HA -0.023 4.317 4.340 -0.001 0.000 0.200 85 Q C 1.966 178.132 176.000 0.277 0.000 0.964 85 Q CA 1.229 57.112 55.803 0.134 0.000 0.855 85 Q CB -0.183 28.598 28.738 0.071 0.000 0.918 85 Q HN 0.356 nan 8.270 nan 0.000 0.444 86 A N -0.385 122.572 122.820 0.228 0.000 1.969 86 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 86 A C 1.776 179.549 177.584 0.315 0.000 1.169 86 A CA 0.792 52.996 52.037 0.277 0.000 0.635 86 A CB -0.585 18.533 19.000 0.197 0.000 0.810 86 A HN 0.239 nan 8.150 nan 0.000 0.445 87 F N -0.249 119.696 119.950 -0.009 0.000 2.234 87 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 87 F C 2.585 178.340 175.800 -0.075 0.000 1.087 87 F CA 0.574 58.512 58.000 -0.103 0.000 1.340 87 F CB -0.781 38.090 39.000 -0.216 0.000 1.031 87 F HN 0.275 nan 8.300 nan 0.000 0.500 88 C N -1.446 117.948 119.300 0.158 0.000 2.446 88 C HA -0.182 4.277 4.460 -0.001 0.000 0.277 88 C C 2.608 177.599 174.990 0.001 0.000 1.275 88 C CA 0.526 59.574 59.018 0.051 0.000 1.727 88 C CB -1.344 26.438 27.740 0.070 0.000 2.010 88 C HN 0.547 nan 8.230 nan 0.000 0.486 89 Y N 1.652 121.901 120.300 -0.084 0.000 2.070 89 Y HA -0.183 4.367 4.550 -0.000 0.000 0.280 89 Y C 2.264 178.085 175.900 -0.132 0.000 1.148 89 Y CA 1.625 59.566 58.100 -0.265 0.000 1.125 89 Y CB -0.573 37.697 38.460 -0.317 0.000 0.975 89 Y HN 0.193 nan 8.280 nan 0.000 0.492 90 L N 0.246 121.529 121.223 0.101 0.000 2.042 90 L HA -0.285 4.055 4.340 -0.001 0.000 0.210 90 L C 2.274 179.117 176.870 -0.045 0.000 1.076 90 L CA 1.913 56.792 54.840 0.065 0.000 0.749 90 L CB -0.791 41.306 42.059 0.063 0.000 0.893 90 L HN 0.315 nan 8.230 nan 0.000 0.432 91 N N 0.192 118.828 118.700 -0.107 0.000 2.272 91 N HA -0.149 4.591 4.740 -0.001 0.000 0.185 91 N C 1.704 177.165 175.510 -0.081 0.000 1.014 91 N CA 1.269 54.263 53.050 -0.093 0.000 0.870 91 N CB -0.113 38.319 38.487 -0.092 0.000 0.975 91 N HN 0.285 nan 8.380 nan 0.000 0.433 92 G N -0.571 108.140 108.800 -0.149 0.000 2.572 92 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.216 92 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.216 92 G C 1.564 176.363 174.900 -0.169 0.000 1.133 92 G CA 0.394 45.391 45.100 -0.172 0.000 0.791 92 G HN 0.151 nan 8.290 nan 0.000 0.538 93 K N -0.014 120.287 120.400 -0.165 0.000 2.078 93 K HA 0.154 4.474 4.320 -0.001 0.000 0.203 93 K C 0.657 177.224 176.600 -0.055 0.000 1.043 93 K CA 0.452 56.672 56.287 -0.111 0.000 0.960 93 K CB -0.030 32.423 32.500 -0.078 0.000 0.761 93 K HN 0.176 nan 8.250 nan 0.000 0.448 94 S N 0.585 116.286 115.700 0.002 0.000 2.562 94 S HA 0.377 4.847 4.470 -0.001 0.000 0.274 94 S C -2.986 171.694 174.600 0.135 0.000 1.160 94 S CA -1.345 56.873 58.200 0.030 0.000 0.933 94 S CB 1.510 64.677 63.200 -0.055 0.000 1.100 94 S HN -0.235 nan 8.310 nan 0.000 0.468 95 P HA 0.168 nan 4.420 nan 0.000 0.261 95 P C -0.764 176.555 177.300 0.030 0.000 1.183 95 P CA 0.253 63.375 63.100 0.037 0.000 0.761 95 P CB -0.003 31.716 31.700 0.032 0.000 0.785 96 I N 3.271 123.743 120.570 -0.164 0.000 2.352 96 I HA 0.128 4.298 4.170 -0.001 0.000 0.290 96 I C 1.183 177.228 176.117 -0.121 0.000 1.036 96 I CA -0.779 60.282 61.300 -0.400 0.000 1.336 96 I CB 0.480 38.010 38.000 -0.782 0.000 1.407 96 I HN 0.281 nan 8.210 nan 0.000 0.497 97 K N 5.943 126.331 120.400 -0.020 0.000 2.504 97 K HA 0.035 4.355 4.320 -0.001 0.000 0.278 97 K C 0.973 177.666 176.600 0.155 0.000 1.025 97 K CA 1.017 57.345 56.287 0.069 0.000 1.093 97 K CB 0.091 32.633 32.500 0.069 0.000 0.873 97 K HN 0.931 nan 8.250 nan 0.000 0.483 98 G N 2.036 110.914 108.800 0.130 0.000 2.176 98 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.252 98 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.252 98 G C -0.425 174.612 174.900 0.227 0.000 1.024 98 G CA 0.073 45.276 45.100 0.172 0.000 0.755 98 G HN 0.520 nan 8.290 nan 0.000 0.507 99 V N 0.306 120.321 119.914 0.167 0.000 2.588 99 V HA 0.789 4.909 4.120 -0.001 0.000 0.304 99 V C -0.616 175.605 176.094 0.211 0.000 1.042 99 V CA -1.028 61.364 62.300 0.154 0.000 0.877 99 V CB 1.922 33.760 31.823 0.024 0.000 0.996 99 V HN 0.376 nan 8.190 nan 0.000 0.425 100 F N 4.755 124.704 119.950 -0.002 0.000 2.529 100 F HA 0.766 5.293 4.527 -0.000 0.000 0.320 100 F C -0.617 175.082 175.800 -0.168 0.000 1.118 100 F CA -1.266 56.732 58.000 -0.003 0.000 0.915 100 F CB 2.001 41.080 39.000 0.133 0.000 1.161 100 F HN 0.232 nan 8.300 nan 0.000 0.445 101 V N 7.292 126.818 119.914 -0.647 0.000 2.370 101 V HA 0.405 4.524 4.120 -0.001 0.000 0.283 101 V C -0.768 174.777 176.094 -0.915 0.000 1.023 101 V CA -0.530 61.336 62.300 -0.723 0.000 0.857 101 V CB 0.951 32.575 31.823 -0.332 0.000 0.985 101 V HN 0.511 nan 8.190 nan 0.000 0.443 102 F N 1.403 121.015 119.950 -0.564 0.000 2.469 102 F HA 0.661 5.188 4.527 -0.001 0.000 0.332 102 F C -0.073 175.596 175.800 -0.219 0.000 1.103 102 F CA -1.537 56.198 58.000 -0.442 0.000 0.979 102 F CB 0.764 39.547 39.000 -0.361 0.000 1.137 102 F HN 0.406 nan 8.300 nan 0.000 0.463 103 D N 0.933 121.355 120.400 0.036 0.000 2.304 103 D HA 0.084 4.724 4.640 -0.001 0.000 0.250 103 D C -0.570 175.766 176.300 0.060 0.000 1.107 103 D CA 0.119 54.136 54.000 0.027 0.000 0.885 103 D CB 0.778 41.588 40.800 0.017 0.000 1.192 103 D HN 0.685 nan 8.370 nan 0.000 0.436 104 D N 3.403 123.830 120.400 0.046 0.000 2.891 104 D HA 0.084 4.724 4.640 -0.001 0.000 0.312 104 D C -0.694 175.623 176.300 0.029 0.000 1.354 104 D CA -0.140 53.888 54.000 0.046 0.000 0.838 104 D CB -0.065 40.766 40.800 0.052 0.000 1.117 104 D HN 0.630 nan 8.370 nan 0.000 0.473 105 E N -0.785 119.430 120.200 0.024 0.000 2.267 105 E HA -0.150 4.200 4.350 -0.001 0.000 0.237 105 E C 0.519 177.130 176.600 0.018 0.000 1.170 105 E CA 0.481 56.892 56.400 0.019 0.000 0.704 105 E CB -1.319 28.390 29.700 0.016 0.000 1.234 105 E HN 0.570 nan 8.360 nan 0.000 0.397 106 G N 0.948 109.761 108.800 0.020 0.000 2.182 106 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.248 106 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.248 106 G C -0.184 174.730 174.900 0.023 0.000 1.042 106 G CA 0.525 45.638 45.100 0.022 0.000 0.775 106 G HN 0.227 nan 8.290 nan 0.000 0.501 107 K N 0.838 121.251 120.400 0.022 0.000 2.764 107 K HA 0.373 4.693 4.320 -0.001 0.000 0.239 107 K C 0.068 176.673 176.600 0.008 0.000 1.048 107 K CA -0.561 55.737 56.287 0.019 0.000 1.057 107 K CB 1.201 33.711 32.500 0.017 0.000 1.251 107 K HN 0.599 nan 8.250 nan 0.000 0.524 108 E N 1.379 121.581 120.200 0.003 0.000 2.366 108 E HA 0.417 4.767 4.350 -0.001 0.000 0.266 108 E C -0.408 176.137 176.600 -0.093 0.000 1.051 108 E CA -0.650 55.720 56.400 -0.051 0.000 0.884 108 E CB 1.057 30.727 29.700 -0.049 0.000 1.006 108 E HN 0.400 nan 8.360 nan 0.000 0.417 109 S N 0.723 116.282 115.700 -0.234 0.000 2.588 109 S HA 0.531 5.001 4.470 -0.001 0.000 0.275 109 S C -0.259 173.943 174.600 -0.663 0.000 1.130 109 S CA -0.852 57.160 58.200 -0.313 0.000 0.855 109 S CB 1.332 64.387 63.200 -0.241 0.000 1.116 109 S HN 0.772 nan 8.310 nan 0.000 0.472 110 V N 0.211 119.825 119.914 -0.499 0.000 2.617 110 V HA 0.579 4.698 4.120 -0.001 0.000 0.298 110 V C 0.327 176.027 176.094 -0.658 0.000 1.048 110 V CA -1.085 60.901 62.300 -0.524 0.000 0.964 110 V CB 0.778 32.489 31.823 -0.188 0.000 1.004 110 V HN 1.056 nan 8.190 nan 0.000 0.466 111 N N 2.111 120.518 118.700 -0.489 0.000 2.207 111 N HA -0.091 4.649 4.740 -0.001 0.000 0.220 111 N C 0.422 175.931 175.510 -0.002 0.000 1.303 111 N CA 0.334 53.401 53.050 0.029 0.000 0.875 111 N CB 0.137 38.828 38.487 0.340 0.000 1.094 111 N HN 0.667 nan 8.380 nan 0.000 0.435 112 F N -0.290 119.849 119.950 0.315 0.000 2.146 112 F HA -0.097 4.430 4.527 -0.001 0.000 0.298 112 F C 2.362 178.307 175.800 0.240 0.000 1.096 112 F CA 0.727 58.874 58.000 0.244 0.000 1.275 112 F CB -0.620 38.478 39.000 0.163 0.000 1.008 112 F HN 0.290 nan 8.300 nan 0.000 0.480 113 V N -0.081 120.053 119.914 0.367 0.000 2.255 113 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 113 V C 2.628 178.883 176.094 0.268 0.000 1.051 113 V CA 1.769 64.231 62.300 0.270 0.000 1.018 113 V CB -1.851 30.098 31.823 0.210 0.000 0.641 113 V HN 0.313 nan 8.190 nan 0.000 0.445 114 A N -0.241 122.751 122.820 0.286 0.000 1.908 114 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 114 A C 2.131 179.810 177.584 0.159 0.000 1.181 114 A CA 2.111 54.345 52.037 0.328 0.000 0.627 114 A CB -0.799 18.362 19.000 0.269 0.000 0.818 114 A HN 0.489 nan 8.150 nan 0.000 0.445 115 F N 1.586 121.559 119.950 0.040 0.000 2.069 115 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 115 F C 2.216 178.066 175.800 0.083 0.000 1.113 115 F CA 2.187 60.189 58.000 0.004 0.000 1.214 115 F CB -0.261 38.741 39.000 0.003 0.000 0.978 115 F HN 0.246 nan 8.300 nan 0.000 0.474 116 N N 0.574 119.528 118.700 0.423 0.000 2.058 116 N HA -0.222 4.517 4.740 -0.001 0.000 0.191 116 N C 1.896 177.479 175.510 0.122 0.000 1.037 116 N CA 1.485 54.703 53.050 0.280 0.000 0.848 116 N CB -0.699 37.933 38.487 0.241 0.000 1.021 116 N HN 0.274 nan 8.380 nan 0.000 0.422 117 K N 0.887 121.361 120.400 0.123 0.000 2.127 117 K HA -0.055 4.265 4.320 -0.001 0.000 0.208 117 K C 2.010 178.642 176.600 0.052 0.000 1.047 117 K CA 0.968 57.304 56.287 0.081 0.000 0.927 117 K CB -0.138 32.400 32.500 0.063 0.000 0.716 117 K HN 0.138 nan 8.250 nan 0.000 0.450 118 I N 0.399 120.940 120.570 -0.049 0.000 2.252 118 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 118 I C 2.236 178.249 176.117 -0.173 0.000 1.102 118 I CA 1.554 62.730 61.300 -0.207 0.000 1.385 118 I CB -0.637 37.022 38.000 -0.569 0.000 1.064 118 I HN 0.379 nan 8.210 nan 0.000 0.414 119 T N -0.938 113.520 114.554 -0.160 0.000 2.622 119 T HA -0.218 4.131 4.350 -0.001 0.000 0.266 119 T C 1.537 176.242 174.700 0.009 0.000 1.047 119 T CA 1.684 63.752 62.100 -0.052 0.000 1.159 119 T CB -0.674 68.235 68.868 0.069 0.000 0.863 119 T HN 0.227 nan 8.240 nan 0.000 0.422 120 D N 1.198 121.617 120.400 0.032 0.000 2.104 120 D HA -0.055 4.585 4.640 -0.001 0.000 0.194 120 D C 2.417 178.746 176.300 0.048 0.000 0.994 120 D CA 0.802 54.828 54.000 0.043 0.000 0.830 120 D CB -0.847 39.977 40.800 0.042 0.000 0.959 120 D HN 0.298 nan 8.370 nan 0.000 0.452 121 V N 1.642 121.583 119.914 0.045 0.000 2.261 121 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 121 V C 2.452 178.602 176.094 0.093 0.000 1.047 121 V CA 1.123 63.467 62.300 0.073 0.000 1.015 121 V CB -0.319 31.562 31.823 0.096 0.000 0.642 121 V HN 0.153 nan 8.190 nan 0.000 0.446 122 I N 0.683 121.289 120.570 0.059 0.000 2.361 122 I HA -0.181 3.988 4.170 -0.001 0.000 0.251 122 I C 2.135 178.341 176.117 0.149 0.000 1.133 122 I CA 1.389 62.749 61.300 0.101 0.000 1.413 122 I CB -1.659 36.317 38.000 -0.041 0.000 1.073 122 I HN 0.391 nan 8.210 nan 0.000 0.424 123 N N 1.487 120.244 118.700 0.095 0.000 2.443 123 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 123 N C 0.963 176.534 175.510 0.103 0.000 1.037 123 N CA 0.745 53.855 53.050 0.100 0.000 0.896 123 N CB -0.350 38.181 38.487 0.073 0.000 0.959 123 N HN 0.599 nan 8.380 nan 0.000 0.442 124 N N 0.144 118.905 118.700 0.101 0.000 2.214 124 N HA 0.092 4.832 4.740 -0.001 0.000 0.214 124 N C -0.496 175.061 175.510 0.079 0.000 1.132 124 N CA -0.159 52.937 53.050 0.078 0.000 0.856 124 N CB 1.002 39.525 38.487 0.060 0.000 1.020 124 N HN 0.033 nan 8.380 nan 0.000 0.509 125 I N 2.001 122.649 120.570 0.130 0.000 2.294 125 I HA 0.082 4.251 4.170 -0.001 0.000 0.295 125 I C 0.896 177.000 176.117 -0.022 0.000 1.098 125 I CA 0.097 61.440 61.300 0.072 0.000 1.277 125 I CB 0.769 38.876 38.000 0.179 0.000 1.434 125 I HN -0.067 nan 8.210 nan 0.000 0.498 126 E N 3.385 123.544 120.200 -0.067 0.000 2.445 126 E HA 0.047 4.397 4.350 -0.001 0.000 0.189 126 E C -0.133 176.365 176.600 -0.170 0.000 1.069 126 E CA 0.094 56.446 56.400 -0.080 0.000 0.871 126 E CB 0.043 29.718 29.700 -0.042 0.000 0.991 126 E HN 0.590 nan 8.360 nan 0.000 0.481 127 D N 0.505 120.709 120.400 -0.326 0.000 2.437 127 D HA 0.114 4.753 4.640 -0.001 0.000 0.259 127 D C 0.432 176.372 176.300 -0.600 0.000 1.118 127 D CA -0.484 53.271 54.000 -0.408 0.000 1.017 127 D CB 0.549 41.095 40.800 -0.423 0.000 1.120 127 D HN -0.066 nan 8.370 nan 0.000 0.541 128 Q N -0.393 119.147 119.800 -0.434 0.000 2.259 128 Q HA 0.346 4.686 4.340 -0.001 0.000 0.249 128 Q C -1.044 174.717 176.000 -0.399 0.000 0.914 128 Q CA -0.711 54.891 55.803 -0.336 0.000 0.904 128 Q CB 0.814 29.477 28.738 -0.126 0.000 1.213 128 Q HN 0.462 nan 8.270 nan 0.000 0.428 129 W N 2.868 124.183 121.300 0.024 0.000 2.433 129 W HA 0.252 4.912 4.660 -0.001 0.000 0.331 129 W C 0.060 176.585 176.519 0.010 0.000 1.110 129 W CA -0.398 56.958 57.345 0.018 0.000 1.450 129 W CB 0.733 30.207 29.460 0.022 0.000 1.348 129 W HN 0.709 nan 8.180 nan 0.000 0.415 130 S N 0.251 116.072 115.700 0.202 0.000 2.767 130 S HA 0.420 4.889 4.470 -0.001 0.000 0.300 130 S C 0.613 175.272 174.600 0.099 0.000 1.123 130 S CA -0.913 57.349 58.200 0.103 0.000 0.992 130 S CB 1.506 64.720 63.200 0.024 0.000 1.138 130 S HN 0.190 nan 8.310 nan 0.000 0.550 131 V N 1.125 121.043 119.914 0.008 0.000 2.358 131 V HA -0.120 3.999 4.120 -0.001 0.000 0.246 131 V C 2.883 179.005 176.094 0.047 0.000 1.047 131 V CA 2.362 64.632 62.300 -0.050 0.000 1.035 131 V CB -1.008 30.684 31.823 -0.219 0.000 0.658 131 V HN 0.926 nan 8.190 nan 0.000 0.452 132 R N 0.633 121.152 120.500 0.031 0.000 2.127 132 R HA -0.195 4.144 4.340 -0.001 0.000 0.238 132 R C 2.181 178.523 176.300 0.070 0.000 1.134 132 R CA 1.845 57.964 56.100 0.032 0.000 0.975 132 R CB -0.410 29.887 30.300 -0.004 0.000 0.865 132 R HN 0.365 nan 8.270 nan 0.000 0.447 133 R N -0.284 120.285 120.500 0.115 0.000 2.173 133 R HA 0.190 4.530 4.340 -0.001 0.000 0.208 133 R C 1.915 178.422 176.300 0.346 0.000 1.035 133 R CA 0.938 57.142 56.100 0.173 0.000 1.004 133 R CB -0.243 30.117 30.300 0.100 0.000 0.917 133 R HN 0.333 nan 8.270 nan 0.000 0.462 134 L N -0.328 121.085 121.223 0.318 0.000 2.093 134 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 134 L C 2.217 179.190 176.870 0.173 0.000 1.085 134 L CA 1.345 56.332 54.840 0.244 0.000 0.755 134 L CB -0.277 41.886 42.059 0.175 0.000 0.904 134 L HN 0.253 nan 8.230 nan 0.000 0.435 135 M N -1.026 118.657 119.600 0.139 0.000 2.117 135 M HA -0.242 4.238 4.480 -0.001 0.000 0.262 135 M C 2.354 178.689 176.300 0.059 0.000 1.065 135 M CA 1.698 57.039 55.300 0.068 0.000 1.114 135 M CB -0.373 32.248 32.600 0.035 0.000 1.361 135 M HN 0.280 nan 8.290 nan 0.000 0.408 136 Q N 0.452 120.309 119.800 0.096 0.000 2.137 136 Q HA -0.109 4.231 4.340 -0.001 0.000 0.198 136 Q C 2.032 178.130 176.000 0.163 0.000 0.960 136 Q CA 1.392 57.256 55.803 0.101 0.000 0.847 136 Q CB 0.014 28.804 28.738 0.085 0.000 0.915 136 Q HN 0.499 nan 8.270 nan 0.000 0.448 137 A N 1.389 124.342 122.820 0.222 0.000 1.851 137 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 137 A C 2.017 179.740 177.584 0.232 0.000 1.195 137 A CA 1.511 53.706 52.037 0.263 0.000 0.622 137 A CB -0.977 18.234 19.000 0.352 0.000 0.831 137 A HN 0.462 nan 8.150 nan 0.000 0.444 138 L N 0.060 121.407 121.223 0.206 0.000 1.955 138 L HA -0.062 4.278 4.340 -0.001 0.000 0.213 138 L C 2.488 179.568 176.870 0.350 0.000 1.072 138 L CA 2.748 57.744 54.840 0.259 0.000 0.755 138 L CB -1.399 40.777 42.059 0.195 0.000 0.888 138 L HN 0.322 nan 8.230 nan 0.000 0.432 139 G N -2.564 106.375 108.800 0.232 0.000 2.418 139 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 139 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 139 G C 1.286 176.441 174.900 0.426 0.000 1.158 139 G CA 1.379 46.630 45.100 0.251 0.000 0.771 139 G HN 0.499 nan 8.290 nan 0.000 0.545 140 T N -0.346 114.377 114.554 0.281 0.000 3.138 140 T HA 0.082 4.432 4.350 -0.001 0.000 0.245 140 T C 1.817 176.663 174.700 0.244 0.000 0.982 140 T CA 0.463 62.725 62.100 0.269 0.000 1.134 140 T CB -0.013 68.967 68.868 0.186 0.000 1.032 140 T HN 0.065 nan 8.240 nan 0.000 0.442 141 D N 1.538 122.068 120.400 0.217 0.000 2.123 141 D HA -0.018 4.621 4.640 -0.001 0.000 0.196 141 D C 1.904 178.345 176.300 0.235 0.000 0.992 141 D CA 1.030 55.149 54.000 0.198 0.000 0.833 141 D CB 0.052 40.968 40.800 0.195 0.000 0.954 141 D HN 0.293 nan 8.370 nan 0.000 0.455 142 L N 0.107 121.511 121.223 0.301 0.000 2.228 142 L HA 0.003 4.343 4.340 -0.001 0.000 0.196 142 L C 2.498 179.669 176.870 0.502 0.000 1.162 142 L CA -0.002 55.086 54.840 0.414 0.000 0.801 142 L CB -0.219 42.094 42.059 0.424 0.000 0.983 142 L HN -0.102 nan 8.230 nan 0.000 0.471 143 I N -0.112 120.705 120.570 0.412 0.000 2.058 143 I HA -0.264 3.906 4.170 -0.001 0.000 0.235 143 I C 2.578 178.858 176.117 0.272 0.000 1.053 143 I CA 1.516 62.972 61.300 0.259 0.000 1.313 143 I CB -0.917 37.093 38.000 0.016 0.000 1.039 143 I HN 0.081 nan 8.210 nan 0.000 0.396 144 V N 1.627 121.743 119.914 0.337 0.000 2.287 144 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 144 V C 2.187 178.388 176.094 0.178 0.000 1.053 144 V CA 2.023 64.495 62.300 0.286 0.000 1.027 144 V CB -0.801 31.258 31.823 0.394 0.000 0.646 144 V HN 0.437 nan 8.190 nan 0.000 0.447 145 N N -0.007 118.800 118.700 0.178 0.000 2.376 145 N HA -0.032 4.707 4.740 -0.001 0.000 0.177 145 N C 1.479 177.025 175.510 0.061 0.000 1.024 145 N CA 0.941 54.052 53.050 0.102 0.000 0.893 145 N CB -0.205 38.343 38.487 0.101 0.000 0.980 145 N HN 0.518 nan 8.380 nan 0.000 0.439 146 N N -1.300 117.455 118.700 0.092 0.000 2.257 146 N HA 0.172 4.911 4.740 -0.001 0.000 0.200 146 N C 0.280 175.612 175.510 -0.298 0.000 1.163 146 N CA 0.187 53.181 53.050 -0.092 0.000 0.891 146 N CB 0.622 39.043 38.487 -0.110 0.000 1.067 146 N HN 0.121 nan 8.380 nan 0.000 0.497 147 F N 0.264 120.227 119.950 0.021 0.000 2.495 147 F HA 0.277 4.804 4.527 -0.001 0.000 0.272 147 F C 0.003 175.771 175.800 -0.053 0.000 0.919 147 F CA -0.084 57.900 58.000 -0.026 0.000 1.178 147 F CB 0.729 39.679 39.000 -0.084 0.000 1.030 147 F HN -0.256 nan 8.300 nan 0.000 0.777 148 D N -0.570 119.908 120.400 0.130 0.000 2.591 148 D HA 0.221 4.860 4.640 -0.001 0.000 0.222 148 D C 0.582 176.943 176.300 0.101 0.000 1.360 148 D CA -0.235 53.812 54.000 0.080 0.000 0.967 148 D CB 1.179 42.019 40.800 0.066 0.000 1.456 148 D HN -0.081 nan 8.370 nan 0.000 0.588 149 R N 2.494 123.050 120.500 0.094 0.000 2.103 149 R HA -0.078 4.262 4.340 -0.001 0.000 0.242 149 R C 1.357 177.829 176.300 0.287 0.000 1.142 149 R CA 1.256 57.427 56.100 0.119 0.000 0.960 149 R CB 0.141 30.443 30.300 0.004 0.000 0.858 149 R HN 0.487 nan 8.270 nan 0.000 0.439 150 M N -0.908 118.812 119.600 0.200 0.000 2.431 150 M HA -0.012 4.468 4.480 -0.001 0.000 0.237 150 M C 0.899 177.264 176.300 0.109 0.000 1.130 150 M CA 0.195 55.611 55.300 0.194 0.000 1.002 150 M CB -0.182 32.506 32.600 0.148 0.000 1.524 150 M HN 0.111 nan 8.290 nan 0.000 0.482 151 Y N 0.288 120.508 120.300 -0.134 0.000 2.193 151 Y HA -0.238 4.312 4.550 -0.001 0.000 0.285 151 Y C 1.482 177.174 175.900 -0.348 0.000 1.166 151 Y CA 1.970 59.858 58.100 -0.354 0.000 1.181 151 Y CB -0.176 37.912 38.460 -0.621 0.000 0.976 151 Y HN 0.235 nan 8.280 nan 0.000 0.520 152 W N -1.898 119.480 121.300 0.131 0.000 2.518 152 W HA 0.001 4.661 4.660 -0.000 0.000 0.273 152 W C 2.163 178.773 176.519 0.152 0.000 1.247 152 W CA 0.750 58.154 57.345 0.098 0.000 1.288 152 W CB -0.437 29.118 29.460 0.158 0.000 1.107 152 W HN -0.245 nan 8.180 nan 0.000 0.586 153 V N 0.720 120.826 119.914 0.321 0.000 2.591 153 V HA -0.187 3.932 4.120 -0.001 0.000 0.249 153 V C 2.090 178.359 176.094 0.291 0.000 1.053 153 V CA 1.511 64.040 62.300 0.381 0.000 1.068 153 V CB -0.583 31.406 31.823 0.277 0.000 0.689 153 V HN 0.121 nan 8.190 nan 0.000 0.462 154 K N 0.148 120.583 120.400 0.058 0.000 2.026 154 K HA -0.072 4.247 4.320 -0.001 0.000 0.208 154 K C 2.088 178.612 176.600 -0.126 0.000 1.048 154 K CA 1.343 57.584 56.287 -0.077 0.000 0.929 154 K CB -0.283 32.110 32.500 -0.179 0.000 0.713 154 K HN 0.342 nan 8.250 nan 0.000 0.439 155 L N 0.299 121.434 121.223 -0.146 0.000 2.131 155 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 155 L C 2.420 179.284 176.870 -0.010 0.000 1.092 155 L CA 1.048 55.851 54.840 -0.062 0.000 0.759 155 L CB -0.524 41.552 42.059 0.028 0.000 0.903 155 L HN 0.198 nan 8.230 nan 0.000 0.435 156 F N 1.179 121.102 119.950 -0.045 0.000 2.146 156 F HA -0.099 4.427 4.527 -0.001 0.000 0.298 156 F C 2.435 178.120 175.800 -0.192 0.000 1.096 156 F CA 1.002 58.824 58.000 -0.297 0.000 1.275 156 F CB -0.542 38.486 39.000 0.047 0.000 1.008 156 F HN -0.055 nan 8.300 nan 0.000 0.480 157 A N 1.533 123.834 122.820 -0.864 0.000 1.908 157 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 157 A C 2.372 179.689 177.584 -0.444 0.000 1.181 157 A CA 2.038 53.606 52.037 -0.781 0.000 0.627 157 A CB -1.298 17.498 19.000 -0.340 0.000 0.818 157 A HN 0.568 nan 8.150 nan 0.000 0.445 158 L N -1.074 119.965 121.223 -0.307 0.000 2.027 158 L HA -0.187 4.153 4.340 -0.001 0.000 0.206 158 L C 2.430 179.192 176.870 -0.181 0.000 1.074 158 L CA 1.970 56.689 54.840 -0.201 0.000 0.745 158 L CB -0.644 41.331 42.059 -0.140 0.000 0.898 158 L HN 0.491 nan 8.230 nan 0.000 0.433 159 D N -1.029 119.247 120.400 -0.207 0.000 2.117 159 D HA -0.265 4.374 4.640 -0.001 0.000 0.198 159 D C 2.110 178.378 176.300 -0.054 0.000 0.982 159 D CA 0.817 54.756 54.000 -0.102 0.000 0.828 159 D CB -0.010 40.691 40.800 -0.166 0.000 0.967 159 D HN 0.238 nan 8.370 nan 0.000 0.464 160 Y N 1.008 121.042 120.300 -0.443 0.000 2.128 160 Y HA -0.138 4.412 4.550 -0.001 0.000 0.284 160 Y C 1.791 177.555 175.900 -0.226 0.000 1.154 160 Y CA 1.409 59.145 58.100 -0.606 0.000 1.149 160 Y CB -0.552 37.333 38.460 -0.958 0.000 0.976 160 Y HN 0.056 nan 8.280 nan 0.000 0.505 161 L N -0.293 120.735 121.223 -0.325 0.000 2.131 161 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 161 L C 2.120 178.906 176.870 -0.139 0.000 1.092 161 L CA 1.622 56.268 54.840 -0.323 0.000 0.759 161 L CB -0.572 41.301 42.059 -0.310 0.000 0.903 161 L HN 0.129 nan 8.230 nan 0.000 0.435 162 D N 0.090 120.441 120.400 -0.082 0.000 2.144 162 D HA -0.166 4.474 4.640 -0.001 0.000 0.199 162 D C 1.861 178.194 176.300 0.055 0.000 0.984 162 D CA 1.148 55.142 54.000 -0.009 0.000 0.834 162 D CB 0.197 41.006 40.800 0.014 0.000 0.955 162 D HN -0.038 nan 8.370 nan 0.000 0.465 163 K N -1.124 119.328 120.400 0.087 0.000 2.374 163 K HA 0.160 4.480 4.320 -0.001 0.000 0.196 163 K C 1.106 177.764 176.600 0.096 0.000 1.023 163 K CA -0.268 56.123 56.287 0.174 0.000 1.103 163 K CB -0.183 32.522 32.500 0.341 0.000 0.848 163 K HN 0.051 nan 8.250 nan 0.000 0.528 164 F N 1.812 121.668 119.950 -0.156 0.000 2.091 164 F HA -0.234 4.292 4.527 -0.000 0.000 0.299 164 F C 0.888 176.624 175.800 -0.106 0.000 1.103 164 F CA 1.610 59.474 58.000 -0.227 0.000 1.228 164 F CB 0.184 38.995 39.000 -0.315 0.000 0.984 164 F HN 0.121 nan 8.300 nan 0.000 0.477 165 N N -0.497 118.231 118.700 0.046 0.000 2.327 165 N HA 0.054 4.793 4.740 -0.001 0.000 0.231 165 N C 0.861 176.340 175.510 -0.051 0.000 1.130 165 N CA 0.293 53.334 53.050 -0.015 0.000 0.845 165 N CB 0.325 38.833 38.487 0.035 0.000 1.073 165 N HN 0.081 nan 8.380 nan 0.000 0.496 166 S N -0.431 115.238 115.700 -0.052 0.000 2.593 166 S HA 0.159 4.628 4.470 -0.001 0.000 0.217 166 S C 1.532 175.979 174.600 -0.256 0.000 0.966 166 S CA 0.383 58.520 58.200 -0.104 0.000 0.914 166 S CB 0.104 63.311 63.200 0.012 0.000 0.776 166 S HN 0.619 nan 8.310 nan 0.000 0.523 167 G N 0.605 109.290 108.800 -0.192 0.000 2.162 167 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.260 167 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.260 167 G C -0.132 174.635 174.900 -0.221 0.000 0.976 167 G CA 0.001 44.975 45.100 -0.209 0.000 0.655 167 G HN 0.484 nan 8.290 nan 0.000 0.533 168 Y N 0.738 121.012 120.300 -0.044 0.000 2.304 168 Y HA 0.428 4.977 4.550 -0.001 0.000 0.327 168 Y C 1.482 177.328 175.900 -0.089 0.000 1.209 168 Y CA -0.397 57.690 58.100 -0.022 0.000 1.299 168 Y CB 0.901 39.384 38.460 0.038 0.000 1.249 168 Y HN 0.015 nan 8.280 nan 0.000 0.519 169 D N 0.923 121.354 120.400 0.053 0.000 2.183 169 D HA -0.075 4.565 4.640 -0.001 0.000 0.205 169 D C -0.602 175.356 176.300 -0.569 0.000 0.962 169 D CA 1.542 55.359 54.000 -0.304 0.000 0.849 169 D CB 0.105 40.693 40.800 -0.353 0.000 0.978 169 D HN 0.398 nan 8.370 nan 0.000 0.488 170 Y N -1.480 118.905 120.300 0.141 0.000 2.512 170 Y HA 0.377 4.927 4.550 -0.001 0.000 0.348 170 Y C -0.949 175.036 175.900 0.141 0.000 0.990 170 Y CA -1.255 56.913 58.100 0.114 0.000 1.033 170 Y CB 1.459 39.928 38.460 0.017 0.000 1.259 170 Y HN -0.248 nan 8.280 nan 0.000 0.461 171 Y N 3.875 124.303 120.300 0.214 0.000 2.338 171 Y HA 0.607 5.156 4.550 -0.000 0.000 0.328 171 Y C -1.488 174.470 175.900 0.097 0.000 0.965 171 Y CA -1.223 56.968 58.100 0.152 0.000 1.208 171 Y CB 0.601 39.226 38.460 0.274 0.000 1.132 171 Y HN 0.406 nan 8.280 nan 0.000 0.469 172 I N 7.609 128.134 120.570 -0.075 0.000 2.339 172 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 172 I C -0.705 175.270 176.117 -0.237 0.000 0.994 172 I CA -1.096 60.138 61.300 -0.110 0.000 1.191 172 I CB 1.152 39.071 38.000 -0.135 0.000 1.343 172 I HN 0.294 nan 8.210 nan 0.000 0.458 173 V N 9.526 129.226 119.914 -0.358 0.000 2.350 173 V HA 0.359 4.478 4.120 -0.001 0.000 0.285 173 V C -1.611 174.189 176.094 -0.490 0.000 1.014 173 V CA -0.832 61.130 62.300 -0.564 0.000 0.831 173 V CB 1.907 32.988 31.823 -1.236 0.000 1.000 173 V HN 0.600 nan 8.190 nan 0.000 0.433 174 P HA 0.127 nan 4.420 nan 0.000 0.259 174 P C 0.278 177.474 177.300 -0.173 0.000 1.233 174 P CA 0.328 63.302 63.100 -0.210 0.000 0.827 174 P CB 0.510 32.117 31.700 -0.155 0.000 1.154 175 D N -1.159 119.126 120.400 -0.191 0.000 2.501 175 D HA 0.054 4.694 4.640 -0.001 0.000 0.226 175 D C -0.214 176.027 176.300 -0.099 0.000 1.198 175 D CA -0.215 53.704 54.000 -0.135 0.000 0.830 175 D CB -0.998 39.718 40.800 -0.140 0.000 1.014 175 D HN -0.154 nan 8.370 nan 0.000 0.496 176 T N 0.841 115.347 114.554 -0.081 0.000 2.916 176 T HA 0.171 4.520 4.350 -0.001 0.000 0.303 176 T C 1.135 175.834 174.700 -0.002 0.000 1.025 176 T CA -0.228 61.871 62.100 -0.002 0.000 1.142 176 T CB 1.688 70.625 68.868 0.115 0.000 0.947 176 T HN 0.030 nan 8.240 nan 0.000 0.544 177 R N 0.952 121.452 120.500 0.001 0.000 2.469 177 R HA 0.148 4.488 4.340 -0.001 0.000 0.250 177 R C 0.154 176.470 176.300 0.026 0.000 0.909 177 R CA 0.085 56.191 56.100 0.011 0.000 1.050 177 R CB 0.723 31.025 30.300 0.004 0.000 1.256 177 R HN 0.664 nan 8.270 nan 0.000 0.550 178 Q N 0.428 120.233 119.800 0.008 0.000 2.312 178 Q HA 0.156 4.495 4.340 -0.001 0.000 0.263 178 Q C -0.286 175.691 176.000 -0.040 0.000 0.995 178 Q CA -0.351 55.456 55.803 0.007 0.000 0.853 178 Q CB 2.304 31.035 28.738 -0.012 0.000 1.300 178 Q HN -0.167 nan 8.270 nan 0.000 0.448 179 D N 1.038 121.463 120.400 0.042 0.000 2.178 179 D HA -0.195 4.444 4.640 -0.001 0.000 0.202 179 D C 1.785 178.101 176.300 0.028 0.000 0.974 179 D CA 1.469 55.495 54.000 0.043 0.000 0.841 179 D CB 0.286 41.134 40.800 0.079 0.000 0.953 179 D HN 0.688 nan 8.370 nan 0.000 0.478 180 H N -0.002 119.098 119.070 0.051 0.000 2.456 180 H HA 0.016 4.572 4.556 -0.001 0.000 0.296 180 H C 1.457 176.811 175.328 0.043 0.000 1.079 180 H CA 1.161 57.236 56.048 0.046 0.000 1.322 180 H CB -0.334 29.463 29.762 0.058 0.000 1.388 180 H HN 0.301 nan 8.280 nan 0.000 0.538 181 E N -0.042 119.877 120.200 -0.468 0.000 2.152 181 E HA -0.041 4.309 4.350 -0.001 0.000 0.192 181 E C 2.161 178.660 176.600 -0.168 0.000 0.983 181 E CA 0.415 56.657 56.400 -0.264 0.000 0.818 181 E CB 0.162 29.724 29.700 -0.230 0.000 0.758 181 E HN 0.299 nan 8.360 nan 0.000 0.467 182 M N 0.846 120.363 119.600 -0.139 0.000 2.200 182 M HA -0.100 4.379 4.480 -0.001 0.000 0.265 182 M C 1.342 177.536 176.300 -0.178 0.000 1.066 182 M CA 1.165 56.362 55.300 -0.172 0.000 1.127 182 M CB -0.480 32.077 32.600 -0.072 0.000 1.379 182 M HN -0.007 nan 8.290 nan 0.000 0.420 183 D N 0.701 121.048 120.400 -0.088 0.000 2.104 183 D HA -0.089 4.551 4.640 -0.001 0.000 0.194 183 D C 1.981 178.231 176.300 -0.083 0.000 0.994 183 D CA 1.751 55.719 54.000 -0.054 0.000 0.830 183 D CB -0.122 40.684 40.800 0.010 0.000 0.959 183 D HN 0.296 nan 8.370 nan 0.000 0.452 184 A N 1.013 123.787 122.820 -0.076 0.000 1.908 184 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 184 A C 2.329 179.815 177.584 -0.162 0.000 1.181 184 A CA 2.521 54.522 52.037 -0.060 0.000 0.627 184 A CB -0.842 18.161 19.000 0.005 0.000 0.818 184 A HN 0.246 nan 8.150 nan 0.000 0.445 185 A N -0.200 122.385 122.820 -0.392 0.000 1.908 185 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 185 A C 2.248 179.566 177.584 -0.444 0.000 1.181 185 A CA 1.680 53.255 52.037 -0.770 0.000 0.627 185 A CB -0.484 17.472 19.000 -1.741 0.000 0.818 185 A HN 0.572 nan 8.150 nan 0.000 0.445 186 R N -0.658 119.667 120.500 -0.293 0.000 2.115 186 R HA -0.011 4.329 4.340 -0.001 0.000 0.230 186 R C 2.341 178.587 176.300 -0.091 0.000 1.111 186 R CA 1.032 57.037 56.100 -0.159 0.000 0.976 186 R CB -0.414 29.826 30.300 -0.102 0.000 0.870 186 R HN 0.503 nan 8.270 nan 0.000 0.445 187 A N 0.739 123.514 122.820 -0.075 0.000 2.067 187 A HA -0.059 4.261 4.320 -0.001 0.000 0.219 187 A C 1.744 179.321 177.584 -0.013 0.000 1.158 187 A CA 1.003 53.022 52.037 -0.031 0.000 0.661 187 A CB -0.062 18.928 19.000 -0.016 0.000 0.801 187 A HN 0.120 nan 8.150 nan 0.000 0.452 188 M N -1.139 118.451 119.600 -0.017 0.000 2.453 188 M HA 0.197 4.677 4.480 -0.001 0.000 0.239 188 M C 1.257 177.584 176.300 0.044 0.000 1.151 188 M CA 0.784 56.102 55.300 0.031 0.000 0.989 188 M CB -0.559 32.085 32.600 0.075 0.000 1.548 188 M HN 0.664 nan 8.290 nan 0.000 0.479 189 G N 1.352 110.160 108.800 0.013 0.000 2.143 189 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.248 189 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.248 189 G C 0.316 175.232 174.900 0.027 0.000 0.991 189 G CA 0.282 45.404 45.100 0.036 0.000 0.689 189 G HN 0.747 nan 8.290 nan 0.000 0.522 190 A N -0.309 122.483 122.820 -0.047 0.000 2.386 190 A HA 0.707 5.026 4.320 -0.001 0.000 0.248 190 A C 0.742 178.319 177.584 -0.011 0.000 1.082 190 A CA 0.931 52.950 52.037 -0.030 0.000 0.789 190 A CB 0.502 19.377 19.000 -0.209 0.000 1.025 190 A HN 0.733 nan 8.150 nan 0.000 0.490 191 T N 1.671 116.252 114.554 0.046 0.000 2.771 191 T HA 0.436 4.785 4.350 -0.001 0.000 0.291 191 T C -0.130 174.582 174.700 0.019 0.000 0.954 191 T CA -0.184 61.936 62.100 0.034 0.000 1.045 191 T CB 0.745 69.646 68.868 0.055 0.000 0.917 191 T HN 0.396 nan 8.240 nan 0.000 0.484 192 V N 5.673 125.575 119.914 -0.019 0.000 2.432 192 V HA 0.436 4.555 4.120 -0.001 0.000 0.275 192 V C 0.090 176.128 176.094 -0.093 0.000 1.043 192 V CA -0.572 61.683 62.300 -0.076 0.000 0.925 192 V CB 0.901 32.645 31.823 -0.132 0.000 0.985 192 V HN 0.770 nan 8.190 nan 0.000 0.466 193 I N 4.997 125.488 120.570 -0.131 0.000 2.410 193 I HA 0.409 4.579 4.170 -0.001 0.000 0.286 193 I C -0.286 175.747 176.117 -0.141 0.000 1.009 193 I CA -0.492 60.762 61.300 -0.077 0.000 1.111 193 I CB 1.144 39.121 38.000 -0.039 0.000 1.262 193 I HN 0.597 nan 8.210 nan 0.000 0.443 194 H N 5.579 124.652 119.070 0.005 0.000 2.473 194 H HA 0.390 4.946 4.556 -0.001 0.000 0.327 194 H C -0.643 174.682 175.328 -0.005 0.000 1.105 194 H CA -0.623 55.426 56.048 0.002 0.000 1.280 194 H CB 2.501 32.264 29.762 0.001 0.000 1.450 194 H HN 0.199 nan 8.280 nan 0.000 0.492 195 V N 4.901 124.879 119.914 0.107 0.000 2.313 195 V HA 0.145 4.265 4.120 -0.001 0.000 0.278 195 V C 0.334 176.456 176.094 0.046 0.000 1.017 195 V CA -0.672 61.659 62.300 0.052 0.000 0.823 195 V CB 1.027 32.864 31.823 0.023 0.000 1.010 195 V HN 0.539 nan 8.190 nan 0.000 0.443 196 V N 2.968 122.900 119.914 0.031 0.000 2.715 196 V HA 0.810 4.930 4.120 -0.001 0.000 0.310 196 V C -0.467 175.623 176.094 -0.006 0.000 1.054 196 V CA -1.141 61.166 62.300 0.012 0.000 0.928 196 V CB 2.028 33.851 31.823 0.000 0.000 1.007 196 V HN 0.763 nan 8.190 nan 0.000 0.437 197 R N 3.298 123.791 120.500 -0.011 0.000 2.445 197 R HA 0.736 5.076 4.340 -0.001 0.000 0.308 197 R C -2.664 173.625 176.300 -0.019 0.000 0.961 197 R CA -1.773 54.316 56.100 -0.019 0.000 0.862 197 R CB 1.466 31.755 30.300 -0.019 0.000 1.144 197 R HN 0.754 nan 8.270 nan 0.000 0.447 198 P HA 0.172 nan 4.420 nan 0.000 0.269 198 P C -0.098 177.191 177.300 -0.019 0.000 1.209 198 P CA 0.148 63.236 63.100 -0.020 0.000 0.776 198 P CB 0.596 32.283 31.700 -0.021 0.000 0.876 211 G N -0.416 108.396 108.800 0.020 0.000 2.730 211 G HA2 0.117 4.076 3.960 -0.001 0.000 0.686 211 G HA3 0.117 4.076 3.960 -0.001 0.000 0.686 211 G C -0.534 174.393 174.900 0.044 0.000 1.343 211 G CA -0.425 44.694 45.100 0.032 0.000 0.826 211 G HN 1.181 nan 8.290 nan 0.000 0.582 212 L N 1.867 123.137 121.223 0.078 0.000 2.375 212 L HA 0.453 4.793 4.340 -0.001 0.000 0.271 212 L C -1.324 175.596 176.870 0.085 0.000 1.107 212 L CA -1.849 53.049 54.840 0.097 0.000 0.806 212 L CB 1.178 43.315 42.059 0.128 0.000 1.146 212 L HN 0.468 nan 8.230 nan 0.000 0.447 213 P HA 0.096 nan 4.420 nan 0.000 0.266 213 P C -0.678 176.603 177.300 -0.033 0.000 1.195 213 P CA 0.166 63.267 63.100 0.003 0.000 0.768 213 P CB 0.444 32.156 31.700 0.019 0.000 0.838 214 I N 3.392 123.854 120.570 -0.180 0.000 2.297 214 I HA 0.237 4.406 4.170 -0.001 0.000 0.291 214 I C 1.275 177.357 176.117 -0.058 0.000 1.033 214 I CA -0.393 60.739 61.300 -0.280 0.000 1.253 214 I CB 0.406 38.135 38.000 -0.452 0.000 1.396 214 I HN 0.131 nan 8.210 nan 0.000 0.476 215 R N 3.420 123.945 120.500 0.042 0.000 2.608 215 R HA 0.366 4.706 4.340 -0.001 0.000 0.255 215 R C -0.749 175.570 176.300 0.031 0.000 1.086 215 R CA -1.069 55.050 56.100 0.033 0.000 1.125 215 R CB 0.785 31.111 30.300 0.043 0.000 1.193 215 R HN 0.423 nan 8.270 nan 0.000 0.553 216 D N -0.599 119.813 120.400 0.021 0.000 2.390 216 D HA 0.251 4.891 4.640 -0.001 0.000 0.249 216 D C 0.986 177.302 176.300 0.027 0.000 1.144 216 D CA 1.798 55.809 54.000 0.019 0.000 0.880 216 D CB 0.805 41.612 40.800 0.013 0.000 1.182 216 D HN 0.702 nan 8.370 nan 0.000 0.451 217 G N 2.490 111.308 108.800 0.030 0.000 2.232 217 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.226 217 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.226 217 G C 0.006 174.934 174.900 0.047 0.000 0.996 217 G CA -0.345 44.774 45.100 0.032 0.000 0.626 217 G HN 0.535 nan 8.290 nan 0.000 0.509 218 D N 0.884 121.327 120.400 0.072 0.000 2.372 218 D HA 0.530 5.170 4.640 -0.001 0.000 0.243 218 D C 0.964 177.334 176.300 0.117 0.000 1.121 218 D CA 0.099 54.171 54.000 0.121 0.000 0.898 218 D CB 0.937 41.896 40.800 0.265 0.000 1.202 218 D HN 0.353 nan 8.370 nan 0.000 0.428 219 L N 0.987 122.281 121.223 0.117 0.000 2.325 219 L HA 0.513 4.853 4.340 -0.001 0.000 0.279 219 L C -0.312 176.644 176.870 0.145 0.000 1.054 219 L CA -0.912 53.982 54.840 0.090 0.000 0.804 219 L CB 1.448 43.536 42.059 0.049 0.000 1.200 219 L HN -0.021 nan 8.230 nan 0.000 0.436 220 V N 4.101 124.070 119.914 0.092 0.000 2.531 220 V HA 0.451 4.570 4.120 -0.001 0.000 0.301 220 V C -0.243 175.878 176.094 0.046 0.000 1.034 220 V CA -0.335 62.018 62.300 0.088 0.000 0.865 220 V CB 2.230 34.073 31.823 0.034 0.000 0.995 220 V HN 0.503 nan 8.190 nan 0.000 0.424 221 I N 3.537 124.132 120.570 0.042 0.000 2.355 221 I HA 0.352 4.522 4.170 -0.001 0.000 0.288 221 I C 0.143 176.263 176.117 0.005 0.000 0.999 221 I CA -0.179 61.130 61.300 0.014 0.000 1.163 221 I CB 2.050 40.053 38.000 0.004 0.000 1.316 221 I HN 0.522 nan 8.210 nan 0.000 0.454 222 T N 4.440 118.990 114.554 -0.007 0.000 2.728 222 T HA 0.110 4.460 4.350 -0.001 0.000 0.296 222 T C 0.413 175.097 174.700 -0.027 0.000 0.940 222 T CA -0.322 61.770 62.100 -0.014 0.000 1.013 222 T CB 0.207 69.065 68.868 -0.017 0.000 0.912 222 T HN 0.363 nan 8.240 nan 0.000 0.484 223 N N 3.232 121.914 118.700 -0.030 0.000 3.124 223 N HA 0.052 4.792 4.740 -0.001 0.000 0.284 223 N C 0.461 175.941 175.510 -0.050 0.000 1.209 223 N CA -0.758 52.262 53.050 -0.049 0.000 1.149 223 N CB 0.200 38.660 38.487 -0.046 0.000 1.434 223 N HN 0.605 nan 8.380 nan 0.000 0.529 224 D N -0.640 119.731 120.400 -0.049 0.000 2.389 224 D HA 0.141 4.781 4.640 -0.001 0.000 0.206 224 D C 1.036 177.305 176.300 -0.052 0.000 1.055 224 D CA -0.062 53.912 54.000 -0.044 0.000 0.856 224 D CB 0.073 40.852 40.800 -0.034 0.000 0.957 224 D HN 0.324 nan 8.370 nan 0.000 0.509 225 G N 0.152 108.911 108.800 -0.067 0.000 3.194 225 G HA2 0.459 4.418 3.960 -0.001 0.000 0.160 225 G HA3 0.459 4.418 3.960 -0.001 0.000 0.160 225 G C -0.201 174.641 174.900 -0.097 0.000 1.267 225 G CA -0.071 44.985 45.100 -0.073 0.000 0.962 225 G HN 0.246 nan 8.290 nan 0.000 0.612 226 S N -0.759 114.875 115.700 -0.111 0.000 2.645 226 S HA 0.339 4.809 4.470 -0.001 0.000 0.266 226 S C 1.451 175.907 174.600 -0.240 0.000 1.258 226 S CA -0.675 57.440 58.200 -0.141 0.000 0.990 226 S CB 1.429 64.560 63.200 -0.115 0.000 0.967 226 S HN 0.364 nan 8.310 nan 0.000 0.556 227 L N 0.606 121.644 121.223 -0.308 0.000 2.042 227 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 227 L C 2.476 178.823 176.870 -0.872 0.000 1.076 227 L CA 1.738 56.220 54.840 -0.598 0.000 0.749 227 L CB -0.646 41.096 42.059 -0.528 0.000 0.893 227 L HN 0.756 nan 8.230 nan 0.000 0.432 228 E N -0.419 119.507 120.200 -0.457 0.000 2.268 228 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 228 E C 1.867 178.377 176.600 -0.150 0.000 0.995 228 E CA 0.816 57.084 56.400 -0.222 0.000 0.836 228 E CB -0.064 29.606 29.700 -0.051 0.000 0.763 228 E HN 0.524 nan 8.360 nan 0.000 0.491 229 E N 0.148 120.240 120.200 -0.181 0.000 2.170 229 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 229 E C 1.846 178.367 176.600 -0.132 0.000 0.981 229 E CA 0.292 56.624 56.400 -0.113 0.000 0.830 229 E CB -0.010 29.634 29.700 -0.093 0.000 0.775 229 E HN 0.146 nan 8.360 nan 0.000 0.470 230 L N 0.642 121.724 121.223 -0.235 0.000 2.027 230 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 230 L C 1.937 178.724 176.870 -0.139 0.000 1.074 230 L CA 1.597 56.307 54.840 -0.218 0.000 0.745 230 L CB -0.428 41.436 42.059 -0.326 0.000 0.898 230 L HN -0.033 nan 8.230 nan 0.000 0.433 231 F N -0.389 119.359 119.950 -0.338 0.000 2.126 231 F HA -0.187 4.339 4.527 -0.001 0.000 0.299 231 F C 2.999 178.532 175.800 -0.444 0.000 1.096 231 F CA 1.328 58.939 58.000 -0.648 0.000 1.255 231 F CB -1.601 37.107 39.000 -0.486 0.000 0.997 231 F HN 0.204 nan 8.300 nan 0.000 0.479 232 S N -0.299 115.400 115.700 -0.002 0.000 2.368 232 S HA -0.158 4.312 4.470 -0.001 0.000 0.225 232 S C 2.094 176.693 174.600 -0.002 0.000 1.030 232 S CA 1.137 59.346 58.200 0.014 0.000 0.999 232 S CB -0.137 63.073 63.200 0.018 0.000 0.844 232 S HN 0.323 nan 8.310 nan 0.000 0.459 233 K N 0.531 120.915 120.400 -0.027 0.000 2.097 233 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 233 K C 2.001 178.591 176.600 -0.016 0.000 1.049 233 K CA 1.437 57.713 56.287 -0.020 0.000 0.933 233 K CB -0.390 32.092 32.500 -0.030 0.000 0.717 233 K HN 0.437 nan 8.250 nan 0.000 0.442 234 I N 1.692 122.235 120.570 -0.046 0.000 2.142 234 I HA -0.292 3.877 4.170 -0.001 0.000 0.240 234 I C 2.260 178.402 176.117 0.042 0.000 1.078 234 I CA 1.406 62.688 61.300 -0.031 0.000 1.343 234 I CB -0.275 37.673 38.000 -0.086 0.000 1.046 234 I HN 0.116 nan 8.210 nan 0.000 0.405 235 K N 0.746 121.212 120.400 0.109 0.000 2.074 235 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 235 K C 1.780 178.460 176.600 0.134 0.000 1.048 235 K CA 1.614 58.036 56.287 0.224 0.000 0.926 235 K CB -0.458 32.193 32.500 0.251 0.000 0.713 235 K HN 0.363 nan 8.250 nan 0.000 0.444 236 N N 0.222 118.970 118.700 0.080 0.000 2.331 236 N HA -0.069 4.671 4.740 -0.001 0.000 0.180 236 N C 1.645 177.182 175.510 0.045 0.000 1.019 236 N CA 1.089 54.176 53.050 0.062 0.000 0.881 236 N CB -0.305 38.209 38.487 0.044 0.000 0.972 236 N HN 0.166 nan 8.380 nan 0.000 0.435 237 T N 1.560 116.129 114.554 0.025 0.000 2.812 237 T HA 0.115 4.465 4.350 -0.001 0.000 0.264 237 T C 2.052 176.751 174.700 -0.001 0.000 1.042 237 T CA 0.430 62.535 62.100 0.008 0.000 1.140 237 T CB -0.033 68.828 68.868 -0.011 0.000 0.870 237 T HN 0.126 nan 8.240 nan 0.000 0.445 238 L N 0.461 121.665 121.223 -0.031 0.000 2.217 238 L HA 0.014 4.354 4.340 -0.001 0.000 0.211 238 L C 2.601 179.509 176.870 0.063 0.000 1.107 238 L CA 1.021 55.820 54.840 -0.068 0.000 0.783 238 L CB -0.407 41.470 42.059 -0.304 0.000 0.919 238 L HN 0.199 nan 8.230 nan 0.000 0.442 239 K N 0.300 120.751 120.400 0.085 0.000 2.063 239 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 239 K C 1.979 178.631 176.600 0.087 0.000 1.048 239 K CA 1.712 58.063 56.287 0.107 0.000 0.928 239 K CB -0.017 32.541 32.500 0.096 0.000 0.713 239 K HN 0.314 nan 8.250 nan 0.000 0.442 240 V N -0.343 119.611 119.914 0.066 0.000 2.871 240 V HA 0.032 4.152 4.120 -0.001 0.000 0.256 240 V C 1.021 177.152 176.094 0.062 0.000 1.082 240 V CA 0.413 62.747 62.300 0.057 0.000 1.105 240 V CB -0.771 31.078 31.823 0.044 0.000 0.713 240 V HN 0.050 nan 8.190 nan 0.000 0.473 241 L N 0.000 121.268 121.223 0.075 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 241 L CA 0.000 54.891 54.840 0.085 0.000 0.813 241 L CB 0.000 42.124 42.059 0.109 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502