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 2h66_1_G DATA FIRST_RESID 2 DATA SEQUENCE PTYVGKEAPF FKAEAVFGDN SFGEVNLTQF IGKKYVLLYF YPLDFTFVCP DATA SEQUENCE SEIIALDKAL DAFHERNVEL LGCSVDSKYT HLAWKKTPLA KGGIGNIKHT DATA SEQUENCE LLSDITKSIS KDYNVLFDDS VSLRAFVLID MNGIVQHLLV NNLAIGRSVD DATA SEQUENCE EILRIIDAIQ HHEKYGDVCP A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.276 177.300 -0.041 0.000 1.155 2 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 T N -0.046 114.455 114.554 -0.088 0.000 2.860 3 T HA 0.280 5.078 4.350 0.746 0.000 0.299 3 T C 0.763 175.376 174.700 -0.145 0.000 1.045 3 T CA 0.036 62.013 62.100 -0.206 0.000 1.071 3 T CB 0.101 68.815 68.868 -0.256 0.000 0.985 3 T HN 0.457 nan 8.240 nan 0.000 0.537 4 Y N 1.493 121.782 120.300 -0.017 0.000 2.466 4 Y HA 0.505 5.517 4.550 0.771 0.000 0.272 4 Y C 0.503 176.416 175.900 0.021 0.000 1.169 4 Y CA -0.827 57.265 58.100 -0.013 0.000 1.285 4 Y CB -0.496 37.928 38.460 -0.060 0.000 1.078 4 Y HN 0.142 nan 8.280 nan 0.000 0.523 5 V N 2.688 122.517 119.914 -0.141 0.000 2.529 5 V HA 0.296 4.864 4.120 0.746 0.000 0.292 5 V C 1.313 177.434 176.094 0.045 0.000 1.028 5 V CA 0.987 63.286 62.300 -0.001 0.000 1.074 5 V CB 0.234 32.003 31.823 -0.090 0.000 0.958 5 V HN 0.805 nan 8.190 nan 0.000 0.481 6 G N 3.912 112.769 108.800 0.094 0.000 2.159 6 G HA2 -0.212 4.196 3.960 0.746 0.000 0.256 6 G HA3 -0.212 4.196 3.960 0.746 0.000 0.256 6 G C 0.157 175.109 174.900 0.087 0.000 0.977 6 G CA 0.496 45.642 45.100 0.078 0.000 0.652 6 G HN 0.621 nan 8.290 nan 0.000 0.531 7 K N -0.151 120.319 120.400 0.118 0.000 2.197 7 K HA 0.464 5.231 4.320 0.746 0.000 0.247 7 K C -0.184 176.498 176.600 0.136 0.000 1.077 7 K CA -0.964 55.391 56.287 0.112 0.000 0.882 7 K CB 1.116 33.676 32.500 0.101 0.000 1.396 7 K HN 0.253 nan 8.250 nan 0.000 0.482 8 E N 1.110 121.375 120.200 0.108 0.000 2.366 8 E HA 0.144 4.942 4.350 0.746 0.000 0.266 8 E C -0.426 176.230 176.600 0.094 0.000 1.015 8 E CA -0.251 56.209 56.400 0.100 0.000 0.906 8 E CB 0.537 30.282 29.700 0.075 0.000 0.979 8 E HN 0.530 nan 8.360 nan 0.000 0.443 9 A N 5.608 128.497 122.820 0.116 0.000 2.566 9 A HA 0.102 4.869 4.320 0.746 0.000 0.245 9 A C -1.937 175.635 177.584 -0.020 0.000 1.056 9 A CA -0.955 51.122 52.037 0.067 0.000 0.757 9 A CB -0.587 18.577 19.000 0.272 0.000 0.979 9 A HN 0.377 nan 8.150 nan 0.000 0.508 10 P HA -0.023 nan 4.420 nan 0.000 0.261 10 P C -0.115 177.262 177.300 0.128 0.000 1.173 10 P CA 0.344 63.313 63.100 -0.219 0.000 0.760 10 P CB 0.072 31.382 31.700 -0.649 0.000 0.783 11 F N 5.535 125.509 119.950 0.041 0.000 2.607 11 F HA 0.282 5.288 4.527 0.800 0.000 0.374 11 F C 0.007 175.932 175.800 0.208 0.000 1.104 11 F CA 0.336 58.372 58.000 0.060 0.000 1.296 11 F CB -0.025 38.974 39.000 -0.002 0.000 1.085 11 F HN 0.272 nan 8.300 nan 0.000 0.584 12 F N 4.567 124.025 119.950 -0.821 0.000 2.613 12 F HA 0.585 5.116 4.527 0.006 0.000 0.310 12 F C -1.629 173.651 175.800 -0.867 0.000 1.085 12 F CA -1.246 56.385 58.000 -0.615 0.000 0.945 12 F CB 1.574 40.477 39.000 -0.162 0.000 1.298 12 F HN 0.336 nan 8.300 nan 0.000 0.455 13 K N 2.912 123.151 120.400 -0.268 0.000 2.716 13 K HA 0.706 5.473 4.320 0.746 0.000 0.249 13 K C -1.905 174.715 176.600 0.034 0.000 1.004 13 K CA -0.273 55.908 56.287 -0.177 0.000 0.968 13 K CB 1.497 33.950 32.500 -0.078 0.000 1.214 13 K HN 1.115 nan 8.250 nan 0.000 0.476 14 A N 3.219 126.090 122.820 0.085 0.000 2.423 14 A HA 0.578 5.345 4.320 0.746 0.000 0.304 14 A C -0.630 176.946 177.584 -0.014 0.000 1.104 14 A CA -0.701 51.356 52.037 0.034 0.000 0.757 14 A CB 1.045 20.056 19.000 0.018 0.000 1.313 14 A HN 0.658 nan 8.150 nan 0.000 0.423 15 E N -0.172 119.989 120.200 -0.065 0.000 2.383 15 E HA 0.469 5.267 4.350 0.746 0.000 0.264 15 E C -0.134 176.372 176.600 -0.156 0.000 1.050 15 E CA 0.134 56.462 56.400 -0.121 0.000 0.896 15 E CB 1.234 30.824 29.700 -0.183 0.000 0.982 15 E HN 0.791 nan 8.360 nan 0.000 0.424 16 A N 1.918 124.603 122.820 -0.224 0.000 2.486 16 A HA 0.445 5.212 4.320 0.746 0.000 0.300 16 A C -1.118 176.257 177.584 -0.348 0.000 1.048 16 A CA -0.682 51.164 52.037 -0.318 0.000 0.696 16 A CB 1.555 20.265 19.000 -0.484 0.000 1.278 16 A HN 0.327 nan 8.150 nan 0.000 0.405 17 V N 3.067 122.852 119.914 -0.215 0.000 2.304 17 V HA 0.311 4.879 4.120 0.746 0.000 0.269 17 V C -0.321 175.663 176.094 -0.183 0.000 1.036 17 V CA -0.101 62.145 62.300 -0.089 0.000 0.840 17 V CB -0.515 31.366 31.823 0.097 0.000 1.036 17 V HN 0.701 nan 8.190 nan 0.000 0.466 18 F N 2.015 121.998 119.950 0.055 0.000 2.480 18 F HA 0.317 5.284 4.527 0.732 0.000 0.319 18 F C 1.881 177.674 175.800 -0.012 0.000 1.230 18 F CA 0.614 58.628 58.000 0.023 0.000 1.285 18 F CB 0.402 39.421 39.000 0.032 0.000 1.208 18 F HN 0.522 nan 8.300 nan 0.000 0.579 19 G N -0.010 108.916 108.800 0.210 0.000 2.446 19 G HA2 -0.278 4.129 3.960 0.746 0.000 0.217 19 G HA3 -0.278 4.129 3.960 0.746 0.000 0.217 19 G C 0.247 175.184 174.900 0.062 0.000 1.168 19 G CA 0.654 45.801 45.100 0.080 0.000 0.771 19 G HN 0.728 nan 8.290 nan 0.000 0.551 20 D N 0.883 121.334 120.400 0.086 0.000 2.380 20 D HA 0.003 5.091 4.640 0.746 0.000 0.270 20 D C 0.798 177.136 176.300 0.064 0.000 1.363 20 D CA -0.296 53.736 54.000 0.054 0.000 1.057 20 D CB -0.369 40.452 40.800 0.035 0.000 1.096 20 D HN -0.053 nan 8.370 nan 0.000 0.524 21 N N 2.118 120.825 118.700 0.012 0.000 2.955 21 N HA -0.134 5.053 4.740 0.746 0.000 0.205 21 N C -0.260 175.170 175.510 -0.133 0.000 1.697 21 N CA 0.426 53.455 53.050 -0.035 0.000 1.005 21 N CB -0.450 38.004 38.487 -0.054 0.000 1.297 21 N HN 0.547 nan 8.380 nan 0.000 0.469 22 S N -1.154 114.522 115.700 -0.039 0.000 2.713 22 S HA 0.577 5.495 4.470 0.746 0.000 0.283 22 S C -0.043 174.544 174.600 -0.023 0.000 1.161 22 S CA -0.828 57.302 58.200 -0.117 0.000 0.999 22 S CB 1.136 64.367 63.200 0.052 0.000 1.039 22 S HN 0.089 nan 8.310 nan 0.000 0.548 23 F N -0.108 119.884 119.950 0.070 0.000 2.425 23 F HA 0.722 5.695 4.527 0.742 0.000 0.331 23 F C 1.148 176.989 175.800 0.067 0.000 1.085 23 F CA -0.319 57.657 58.000 -0.039 0.000 1.028 23 F CB 2.137 41.084 39.000 -0.089 0.000 1.177 23 F HN 1.015 nan 8.300 nan 0.000 0.487 24 G N 1.441 110.333 108.800 0.153 0.000 2.677 24 G HA2 0.519 4.927 3.960 0.746 0.000 0.283 24 G HA3 0.519 4.927 3.960 0.746 0.000 0.283 24 G C -1.883 173.044 174.900 0.045 0.000 1.221 24 G CA -0.768 44.478 45.100 0.243 0.000 0.851 24 G HN 0.472 nan 8.290 nan 0.000 0.504 25 E N -0.810 119.478 120.200 0.147 0.000 2.293 25 E HA 0.598 5.396 4.350 0.746 0.000 0.270 25 E C -1.373 175.308 176.600 0.135 0.000 0.879 25 E CA -0.714 55.731 56.400 0.075 0.000 0.756 25 E CB 3.120 32.860 29.700 0.067 0.000 1.208 25 E HN 0.243 nan 8.360 nan 0.000 0.428 26 V N 2.237 122.206 119.914 0.091 0.000 2.864 26 V HA 0.505 5.072 4.120 0.746 0.000 0.314 26 V C -0.426 175.687 176.094 0.032 0.000 1.073 26 V CA -0.827 61.553 62.300 0.134 0.000 0.956 26 V CB 2.108 34.085 31.823 0.257 0.000 1.023 26 V HN 0.684 nan 8.190 nan 0.000 0.435 27 N N 3.027 121.661 118.700 -0.110 0.000 2.503 27 N HA 0.172 5.359 4.740 0.746 0.000 0.287 27 N C 0.188 175.422 175.510 -0.460 0.000 1.096 27 N CA -0.614 52.243 53.050 -0.322 0.000 0.936 27 N CB 1.966 40.372 38.487 -0.136 0.000 1.570 27 N HN 0.607 nan 8.380 nan 0.000 0.504 28 L N 3.159 123.859 121.223 -0.872 0.000 2.079 28 L HA -0.108 4.680 4.340 0.746 0.000 0.210 28 L C 1.191 177.990 176.870 -0.117 0.000 1.081 28 L CA 2.009 56.499 54.840 -0.583 0.000 0.752 28 L CB -0.778 40.756 42.059 -0.876 0.000 0.896 28 L HN 0.634 nan 8.230 nan 0.000 0.433 29 T N 0.580 115.103 114.554 -0.051 0.000 2.803 29 T HA -0.251 4.546 4.350 0.746 0.000 0.269 29 T C 1.738 176.384 174.700 -0.090 0.000 1.052 29 T CA 1.651 63.766 62.100 0.025 0.000 1.136 29 T CB -0.268 68.670 68.868 0.117 0.000 0.864 29 T HN 0.644 nan 8.240 nan 0.000 0.467 30 Q N 0.312 119.958 119.800 -0.256 0.000 2.443 30 Q HA -0.097 4.690 4.340 0.746 0.000 0.213 30 Q C 1.282 176.981 176.000 -0.502 0.000 0.982 30 Q CA 1.401 56.955 55.803 -0.414 0.000 0.894 30 Q CB -0.614 27.796 28.738 -0.546 0.000 0.947 30 Q HN 0.579 nan 8.270 nan 0.000 0.480 31 F N 0.219 120.167 119.950 -0.004 0.000 2.717 31 F HA 0.305 5.238 4.527 0.676 0.000 0.295 31 F C 1.084 176.882 175.800 -0.003 0.000 1.117 31 F CA -0.786 57.220 58.000 0.009 0.000 1.361 31 F CB 0.471 39.487 39.000 0.027 0.000 1.112 31 F HN -0.020 nan 8.300 nan 0.000 0.594 32 I N 1.923 122.567 120.570 0.124 0.000 2.828 32 I HA -0.077 4.541 4.170 0.746 0.000 0.292 32 I C 1.450 177.589 176.117 0.038 0.000 1.206 32 I CA 1.512 62.853 61.300 0.068 0.000 1.420 32 I CB -0.162 37.865 38.000 0.045 0.000 1.368 32 I HN 0.584 nan 8.210 nan 0.000 0.556 33 G N 6.656 115.467 108.800 0.018 0.000 2.284 33 G HA2 -0.285 4.123 3.960 0.746 0.000 0.247 33 G HA3 -0.285 4.123 3.960 0.746 0.000 0.247 33 G C 1.130 176.041 174.900 0.019 0.000 1.012 33 G CA 0.352 45.456 45.100 0.007 0.000 0.618 33 G HN 0.578 nan 8.290 nan 0.000 0.521 34 K N 0.106 120.539 120.400 0.055 0.000 2.273 34 K HA 0.258 5.026 4.320 0.746 0.000 0.206 34 K C 0.958 177.626 176.600 0.112 0.000 1.072 34 K CA 0.736 57.073 56.287 0.084 0.000 0.953 34 K CB 0.349 32.912 32.500 0.105 0.000 1.043 34 K HN 0.449 nan 8.250 nan 0.000 0.477 35 K N 0.459 120.951 120.400 0.153 0.000 2.444 35 K HA 0.397 5.165 4.320 0.746 0.000 0.252 35 K C -1.009 175.633 176.600 0.070 0.000 0.993 35 K CA -0.843 55.542 56.287 0.162 0.000 0.847 35 K CB 1.472 34.095 32.500 0.206 0.000 1.340 35 K HN -0.169 nan 8.250 nan 0.000 0.446 36 Y N 0.231 120.564 120.300 0.056 0.000 2.301 36 Y HA 0.278 5.270 4.550 0.736 0.000 0.325 36 Y C 0.140 176.013 175.900 -0.046 0.000 1.203 36 Y CA -0.677 57.444 58.100 0.036 0.000 1.255 36 Y CB 1.317 39.808 38.460 0.052 0.000 1.232 36 Y HN 0.083 nan 8.280 nan 0.000 0.501 37 V N 4.793 124.766 119.914 0.098 0.000 2.409 37 V HA 0.235 4.803 4.120 0.746 0.000 0.291 37 V C -0.481 175.632 176.094 0.032 0.000 1.020 37 V CA -0.967 61.295 62.300 -0.063 0.000 0.848 37 V CB 1.690 33.438 31.823 -0.124 0.000 0.990 37 V HN 0.601 nan 8.190 nan 0.000 0.430 38 L N 5.990 127.199 121.223 -0.024 0.000 2.287 38 L HA 0.461 5.249 4.340 0.746 0.000 0.280 38 L C -0.553 176.287 176.870 -0.050 0.000 1.055 38 L CA -0.284 54.568 54.840 0.020 0.000 0.863 38 L CB 0.785 42.836 42.059 -0.015 0.000 1.245 38 L HN 0.536 nan 8.230 nan 0.000 0.432 39 L N 6.113 127.302 121.223 -0.056 0.000 2.265 39 L HA 0.328 5.115 4.340 0.746 0.000 0.288 39 L C -0.879 175.875 176.870 -0.193 0.000 1.058 39 L CA -0.448 54.232 54.840 -0.266 0.000 0.809 39 L CB 1.048 42.879 42.059 -0.381 0.000 1.179 39 L HN 0.513 nan 8.230 nan 0.000 0.429 40 Y N 2.915 122.951 120.300 -0.440 0.000 2.509 40 Y HA 0.680 5.684 4.550 0.756 0.000 0.341 40 Y C -1.537 174.044 175.900 -0.531 0.000 1.038 40 Y CA -1.429 56.376 58.100 -0.491 0.000 1.089 40 Y CB 1.244 39.309 38.460 -0.658 0.000 1.241 40 Y HN 0.296 nan 8.280 nan 0.000 0.468 41 F N 3.188 123.027 119.950 -0.185 0.000 2.508 41 F HA 0.591 5.569 4.527 0.752 0.000 0.325 41 F C -0.807 175.007 175.800 0.023 0.000 1.090 41 F CA -1.131 56.768 58.000 -0.168 0.000 0.945 41 F CB 1.705 40.591 39.000 -0.189 0.000 1.156 41 F HN 0.634 nan 8.300 nan 0.000 0.463 42 Y N 0.983 121.350 120.300 0.112 0.000 2.562 42 Y HA 0.612 5.605 4.550 0.738 0.000 0.345 42 Y C -2.776 173.169 175.900 0.074 0.000 1.045 42 Y CA -2.967 55.196 58.100 0.105 0.000 1.028 42 Y CB 0.977 39.532 38.460 0.158 0.000 1.297 42 Y HN 0.209 nan 8.280 nan 0.000 0.463 43 P HA 0.012 nan 4.420 nan 0.000 0.214 43 P C -0.716 176.514 177.300 -0.118 0.000 1.162 43 P CA 1.529 64.611 63.100 -0.031 0.000 0.879 43 P CB 0.563 32.277 31.700 0.022 0.000 0.786 44 L N -2.312 118.901 121.223 -0.017 0.000 2.612 44 L HA 0.294 5.081 4.340 0.746 0.000 0.256 44 L C -1.058 175.726 176.870 -0.143 0.000 0.949 44 L CA -1.087 53.698 54.840 -0.092 0.000 0.867 44 L CB 2.240 44.240 42.059 -0.100 0.000 1.417 44 L HN -0.269 nan 8.230 nan 0.000 0.414 45 D N 0.875 121.032 120.400 -0.405 0.000 2.344 45 D HA 0.377 5.465 4.640 0.746 0.000 0.244 45 D C 0.365 176.134 176.300 -0.883 0.000 1.134 45 D CA 0.301 53.514 54.000 -1.311 0.000 0.930 45 D CB 0.536 40.638 40.800 -1.164 0.000 1.175 45 D HN 0.467 nan 8.370 nan 0.000 0.437 46 F N -1.925 117.304 119.950 -1.201 0.000 2.953 46 F HA -0.282 4.694 4.527 0.748 0.000 0.292 46 F C 0.991 176.669 175.800 -0.202 0.000 0.747 46 F CA 0.347 58.094 58.000 -0.422 0.000 1.222 46 F CB -1.743 37.062 39.000 -0.327 0.000 1.457 46 F HN 0.181 nan 8.300 nan 0.000 0.383 47 T N 0.036 114.561 114.554 -0.049 0.000 2.788 47 T HA 0.220 5.018 4.350 0.746 0.000 0.287 47 T C 1.003 175.781 174.700 0.130 0.000 1.007 47 T CA -0.281 61.779 62.100 -0.067 0.000 1.005 47 T CB 0.544 69.394 68.868 -0.030 0.000 1.012 47 T HN 0.071 nan 8.240 nan 0.000 0.530 48 F N 0.535 120.542 119.950 0.094 0.000 2.615 48 F HA 0.170 5.145 4.527 0.747 0.000 0.297 48 F C 1.163 177.017 175.800 0.090 0.000 1.124 48 F CA -0.370 57.685 58.000 0.091 0.000 1.451 48 F CB -0.635 38.404 39.000 0.065 0.000 1.103 48 F HN 0.120 nan 8.300 nan 0.000 0.569 49 V N 2.314 122.380 119.914 0.252 0.000 2.479 49 V HA -0.031 4.536 4.120 0.746 0.000 0.281 49 V C 0.666 176.872 176.094 0.187 0.000 1.031 49 V CA -1.448 60.959 62.300 0.179 0.000 1.038 49 V CB -0.147 31.760 31.823 0.139 0.000 0.981 49 V HN 0.399 nan 8.190 nan 0.000 0.478 50 C N 6.973 126.362 119.300 0.149 0.000 2.644 50 C HA 0.403 5.311 4.460 0.746 0.000 0.417 50 C C -0.669 174.381 174.990 0.100 0.000 1.304 50 C CA -1.278 57.820 59.018 0.133 0.000 2.035 50 C CB 0.181 27.974 27.740 0.088 0.000 2.673 50 C HN 0.800 nan 8.230 nan 0.000 0.602 51 P HA 0.101 nan 4.420 nan 0.000 0.243 51 P C 1.065 178.321 177.300 -0.074 0.000 1.668 51 P CA 0.278 63.381 63.100 0.004 0.000 0.898 51 P CB -0.391 31.233 31.700 -0.125 0.000 1.637 52 S N -0.714 114.966 115.700 -0.032 0.000 2.419 52 S HA -0.215 4.703 4.470 0.746 0.000 0.235 52 S C 1.871 176.435 174.600 -0.060 0.000 1.019 52 S CA 1.115 59.288 58.200 -0.045 0.000 0.982 52 S CB -0.537 62.653 63.200 -0.018 0.000 0.789 52 S HN 0.153 nan 8.310 nan 0.000 0.490 53 E N 2.037 122.202 120.200 -0.057 0.000 2.031 53 E HA -0.110 4.688 4.350 0.746 0.000 0.193 53 E C 1.909 178.417 176.600 -0.153 0.000 0.994 53 E CA 1.432 57.787 56.400 -0.076 0.000 0.800 53 E CB -0.567 29.111 29.700 -0.038 0.000 0.752 53 E HN 0.716 nan 8.360 nan 0.000 0.447 54 I N -0.726 119.729 120.570 -0.191 0.000 2.394 54 I HA -0.153 4.465 4.170 0.746 0.000 0.251 54 I C 1.631 177.687 176.117 -0.102 0.000 1.136 54 I CA 0.994 62.186 61.300 -0.181 0.000 1.425 54 I CB -0.148 37.734 38.000 -0.198 0.000 1.079 54 I HN 0.040 nan 8.210 nan 0.000 0.425 55 I N 2.184 122.671 120.570 -0.137 0.000 2.099 55 I HA -0.265 4.352 4.170 0.746 0.000 0.239 55 I C 2.886 178.970 176.117 -0.055 0.000 1.066 55 I CA 1.803 63.041 61.300 -0.104 0.000 1.324 55 I CB -2.059 35.876 38.000 -0.108 0.000 1.037 55 I HN 0.410 nan 8.210 nan 0.000 0.401 56 A N 0.722 123.509 122.820 -0.056 0.000 1.948 56 A HA -0.196 4.571 4.320 0.746 0.000 0.220 56 A C 2.421 179.997 177.584 -0.014 0.000 1.177 56 A CA 1.610 53.626 52.037 -0.035 0.000 0.636 56 A CB -0.950 18.027 19.000 -0.038 0.000 0.815 56 A HN 0.444 nan 8.150 nan 0.000 0.449 57 L N -1.118 120.079 121.223 -0.043 0.000 2.093 57 L HA -0.159 4.629 4.340 0.746 0.000 0.208 57 L C 2.284 179.151 176.870 -0.005 0.000 1.085 57 L CA 1.740 56.552 54.840 -0.047 0.000 0.755 57 L CB -0.395 41.498 42.059 -0.276 0.000 0.904 57 L HN 0.434 nan 8.230 nan 0.000 0.435 58 D N -0.230 120.200 120.400 0.051 0.000 2.194 58 D HA -0.181 4.906 4.640 0.746 0.000 0.204 58 D C 2.191 178.532 176.300 0.068 0.000 0.964 58 D CA 0.752 54.835 54.000 0.139 0.000 0.846 58 D CB 0.220 41.117 40.800 0.162 0.000 0.962 58 D HN 0.004 nan 8.370 nan 0.000 0.490 59 K N -0.144 120.274 120.400 0.032 0.000 2.103 59 K HA -0.054 4.714 4.320 0.746 0.000 0.207 59 K C 1.478 178.092 176.600 0.023 0.000 1.048 59 K CA 1.355 57.651 56.287 0.015 0.000 0.930 59 K CB -0.118 32.379 32.500 -0.005 0.000 0.716 59 K HN 0.114 nan 8.250 nan 0.000 0.444 60 A N 1.020 123.869 122.820 0.048 0.000 2.327 60 A HA 0.057 4.824 4.320 0.746 0.000 0.228 60 A C 1.529 179.178 177.584 0.107 0.000 1.275 60 A CA -0.045 52.016 52.037 0.041 0.000 0.875 60 A CB -0.421 18.594 19.000 0.024 0.000 0.925 60 A HN 0.370 nan 8.150 nan 0.000 0.493 61 L N -0.475 120.808 121.223 0.099 0.000 2.127 61 L HA -0.175 4.612 4.340 0.746 0.000 0.211 61 L C 1.288 178.101 176.870 -0.096 0.000 1.089 61 L CA 2.035 56.902 54.840 0.044 0.000 0.757 61 L CB -0.526 41.520 42.059 -0.020 0.000 0.899 61 L HN 0.403 nan 8.230 nan 0.000 0.434 62 D N -0.115 120.272 120.400 -0.021 0.000 2.149 62 D HA -0.085 5.003 4.640 0.746 0.000 0.201 62 D C 2.207 178.504 176.300 -0.005 0.000 0.972 62 D CA 1.212 55.230 54.000 0.029 0.000 0.835 62 D CB 0.207 41.044 40.800 0.061 0.000 0.966 62 D HN 0.377 nan 8.370 nan 0.000 0.476 63 A N 0.511 123.274 122.820 -0.096 0.000 1.948 63 A HA -0.201 4.567 4.320 0.746 0.000 0.220 63 A C 1.983 179.400 177.584 -0.278 0.000 1.177 63 A CA 1.203 53.106 52.037 -0.225 0.000 0.636 63 A CB -1.069 17.709 19.000 -0.369 0.000 0.815 63 A HN 0.193 nan 8.150 nan 0.000 0.449 64 F N -1.142 118.729 119.950 -0.131 0.000 2.407 64 F HA -0.038 4.945 4.527 0.760 0.000 0.299 64 F C 2.268 178.046 175.800 -0.037 0.000 1.097 64 F CA 1.453 59.377 58.000 -0.127 0.000 1.422 64 F CB -0.367 38.522 39.000 -0.186 0.000 1.067 64 F HN 0.370 nan 8.300 nan 0.000 0.539 65 H N -0.688 118.465 119.070 0.138 0.000 2.436 65 H HA -0.066 4.933 4.556 0.739 0.000 0.294 65 H C 1.913 177.271 175.328 0.050 0.000 1.048 65 H CA 0.911 57.014 56.048 0.092 0.000 1.353 65 H CB 0.072 29.882 29.762 0.079 0.000 1.414 65 H HN 0.282 nan 8.280 nan 0.000 0.536 66 E N 0.688 120.968 120.200 0.133 0.000 2.110 66 E HA -0.135 4.663 4.350 0.746 0.000 0.193 66 E C 1.481 178.099 176.600 0.031 0.000 0.988 66 E CA 0.676 57.109 56.400 0.056 0.000 0.804 66 E CB 0.230 29.933 29.700 0.004 0.000 0.745 66 E HN 0.364 nan 8.360 nan 0.000 0.458 67 R N 0.612 121.114 120.500 0.004 0.000 2.334 67 R HA 0.088 4.875 4.340 0.746 0.000 0.220 67 R C 0.332 176.642 176.300 0.017 0.000 0.917 67 R CA 0.025 56.097 56.100 -0.046 0.000 1.073 67 R CB -1.056 29.152 30.300 -0.153 0.000 1.056 67 R HN 0.280 nan 8.270 nan 0.000 0.506 68 N N 0.349 119.119 118.700 0.118 0.000 2.776 68 N HA -0.177 5.010 4.740 0.746 0.000 0.249 68 N C -0.778 174.880 175.510 0.246 0.000 1.111 68 N CA 0.568 53.733 53.050 0.193 0.000 0.711 68 N CB -0.537 38.079 38.487 0.215 0.000 1.065 68 N HN 0.149 nan 8.380 nan 0.000 0.556 69 V N 0.761 120.801 119.914 0.210 0.000 2.370 69 V HA 0.494 5.062 4.120 0.746 0.000 0.283 69 V C 0.067 176.243 176.094 0.137 0.000 1.023 69 V CA -0.557 61.862 62.300 0.198 0.000 0.857 69 V CB 1.674 33.613 31.823 0.193 0.000 0.985 69 V HN 0.277 nan 8.190 nan 0.000 0.443 70 E N 5.572 125.782 120.200 0.018 0.000 2.217 70 E HA 0.292 5.089 4.350 0.746 0.000 0.279 70 E C -0.606 175.885 176.600 -0.181 0.000 1.068 70 E CA -0.022 56.326 56.400 -0.087 0.000 0.882 70 E CB 0.869 30.361 29.700 -0.347 0.000 1.039 70 E HN 0.885 nan 8.360 nan 0.000 0.418 71 L N 6.291 127.394 121.223 -0.199 0.000 2.319 71 L HA 0.314 5.102 4.340 0.746 0.000 0.280 71 L C -0.834 175.928 176.870 -0.181 0.000 1.099 71 L CA -0.382 54.263 54.840 -0.325 0.000 0.828 71 L CB 0.276 41.995 42.059 -0.567 0.000 1.150 71 L HN 0.614 nan 8.230 nan 0.000 0.442 72 L N 4.763 125.857 121.223 -0.214 0.000 2.406 72 L HA 0.502 5.289 4.340 0.746 0.000 0.272 72 L C 0.203 176.708 176.870 -0.608 0.000 0.980 72 L CA -0.575 54.110 54.840 -0.259 0.000 0.831 72 L CB 1.826 43.725 42.059 -0.267 0.000 1.253 72 L HN 0.578 nan 8.230 nan 0.000 0.406 73 G N 1.021 109.405 108.800 -0.693 0.000 2.367 73 G HA2 0.541 4.948 3.960 0.746 0.000 0.314 73 G HA3 0.541 4.948 3.960 0.746 0.000 0.314 73 G C -1.194 173.248 174.900 -0.763 0.000 1.130 73 G CA -0.326 43.972 45.100 -1.337 0.000 0.864 73 G HN 0.641 nan 8.290 nan 0.000 0.486 74 C N 0.986 119.811 119.300 -0.791 0.000 2.783 74 C HA 0.877 5.785 4.460 0.746 0.000 0.312 74 C C -0.191 174.414 174.990 -0.641 0.000 1.182 74 C CA -0.338 58.274 59.018 -0.677 0.000 1.432 74 C CB 1.061 28.181 27.740 -1.034 0.000 1.933 74 C HN 0.901 nan 8.230 nan 0.000 0.473 75 S N 1.338 116.770 115.700 -0.446 0.000 2.596 75 S HA 0.522 5.440 4.470 0.746 0.000 0.270 75 S C 0.406 174.874 174.600 -0.220 0.000 1.155 75 S CA 0.117 58.024 58.200 -0.489 0.000 0.827 75 S CB 1.760 64.631 63.200 -0.549 0.000 1.130 75 S HN 1.736 nan 8.310 nan 0.000 0.467 76 V N -0.111 119.690 119.914 -0.188 0.000 3.573 76 V HA 0.251 4.819 4.120 0.746 0.000 0.270 76 V C 0.462 176.459 176.094 -0.163 0.000 1.221 76 V CA 0.383 62.603 62.300 -0.133 0.000 1.163 76 V CB -0.921 30.849 31.823 -0.088 0.000 0.847 76 V HN 0.705 nan 8.190 nan 0.000 0.468 77 D N 2.603 122.872 120.400 -0.219 0.000 2.362 77 D HA 0.141 5.229 4.640 0.746 0.000 0.238 77 D C 0.762 176.829 176.300 -0.389 0.000 1.212 77 D CA 1.024 54.854 54.000 -0.282 0.000 0.902 77 D CB 1.201 41.795 40.800 -0.344 0.000 1.180 77 D HN 0.628 nan 8.370 nan 0.000 0.445 78 S N -0.281 115.238 115.700 -0.302 0.000 2.614 78 S HA 0.054 4.972 4.470 0.746 0.000 0.265 78 S C 1.228 175.578 174.600 -0.417 0.000 1.303 78 S CA -0.626 57.416 58.200 -0.264 0.000 1.000 78 S CB 1.393 64.551 63.200 -0.070 0.000 0.935 78 S HN 0.536 nan 8.310 nan 0.000 0.551 79 K N 0.209 120.363 120.400 -0.410 0.000 2.160 79 K HA -0.220 4.547 4.320 0.746 0.000 0.206 79 K C 1.326 177.746 176.600 -0.300 0.000 1.047 79 K CA 1.779 57.795 56.287 -0.452 0.000 0.930 79 K CB -0.738 31.250 32.500 -0.852 0.000 0.720 79 K HN 0.742 nan 8.250 nan 0.000 0.450 80 Y N 2.358 122.591 120.300 -0.112 0.000 2.263 80 Y HA -0.094 4.907 4.550 0.751 0.000 0.292 80 Y C 2.734 178.719 175.900 0.142 0.000 1.130 80 Y CA 1.549 59.695 58.100 0.078 0.000 1.179 80 Y CB -0.428 38.054 38.460 0.037 0.000 0.998 80 Y HN 0.098 nan 8.280 nan 0.000 0.532 81 T N -1.216 113.462 114.554 0.207 0.000 2.788 81 T HA -0.181 4.616 4.350 0.746 0.000 0.268 81 T C 1.381 176.269 174.700 0.314 0.000 1.044 81 T CA 1.664 63.920 62.100 0.262 0.000 1.139 81 T CB -0.336 68.601 68.868 0.115 0.000 0.867 81 T HN 0.361 nan 8.240 nan 0.000 0.454 82 H N 0.800 119.975 119.070 0.175 0.000 2.293 82 H HA 0.030 5.032 4.556 0.744 0.000 0.300 82 H C 2.257 177.714 175.328 0.215 0.000 1.082 82 H CA 0.998 57.157 56.048 0.185 0.000 1.308 82 H CB -0.965 28.857 29.762 0.100 0.000 1.375 82 H HN 0.168 nan 8.280 nan 0.000 0.495 83 L N 0.811 122.253 121.223 0.364 0.000 2.012 83 L HA -0.139 4.648 4.340 0.746 0.000 0.210 83 L C 2.450 179.495 176.870 0.291 0.000 1.073 83 L CA 2.043 57.056 54.840 0.288 0.000 0.748 83 L CB -1.022 41.233 42.059 0.327 0.000 0.891 83 L HN 0.236 nan 8.230 nan 0.000 0.431 84 A N -1.706 121.341 122.820 0.379 0.000 1.933 84 A HA -0.260 4.508 4.320 0.746 0.000 0.218 84 A C 2.110 180.019 177.584 0.541 0.000 1.175 84 A CA 1.629 53.935 52.037 0.449 0.000 0.628 84 A CB -1.303 18.004 19.000 0.512 0.000 0.814 84 A HN 0.719 nan 8.150 nan 0.000 0.444 85 W N 0.936 122.299 121.300 0.105 0.000 2.381 85 W HA -0.070 5.033 4.660 0.739 0.000 0.301 85 W C 2.084 178.534 176.519 -0.114 0.000 1.205 85 W CA 1.505 58.657 57.345 -0.322 0.000 1.285 85 W CB -0.343 28.757 29.460 -0.600 0.000 1.133 85 W HN 0.304 nan 8.180 nan 0.000 0.521 86 K N -0.076 120.362 120.400 0.063 0.000 2.063 86 K HA -0.192 4.576 4.320 0.746 0.000 0.208 86 K C 1.650 178.245 176.600 -0.009 0.000 1.048 86 K CA 1.746 58.000 56.287 -0.056 0.000 0.928 86 K CB -0.370 32.118 32.500 -0.020 0.000 0.713 86 K HN 0.073 nan 8.250 nan 0.000 0.442 87 K N 0.667 121.118 120.400 0.085 0.000 2.522 87 K HA 0.039 4.807 4.320 0.746 0.000 0.194 87 K C -0.119 176.554 176.600 0.121 0.000 1.026 87 K CA 0.296 56.638 56.287 0.092 0.000 1.119 87 K CB 0.482 33.052 32.500 0.117 0.000 0.856 87 K HN -0.012 nan 8.250 nan 0.000 0.513 88 T N 3.461 118.098 114.554 0.139 0.000 2.795 88 T HA 0.230 5.027 4.350 0.746 0.000 0.282 88 T C -2.485 172.250 174.700 0.060 0.000 0.980 88 T CA -1.790 60.413 62.100 0.172 0.000 1.012 88 T CB 1.585 70.672 68.868 0.366 0.000 0.936 88 T HN -0.002 nan 8.240 nan 0.000 0.457 89 P HA 0.156 nan 4.420 nan 0.000 0.272 89 P C 0.530 177.834 177.300 0.008 0.000 1.223 89 P CA -0.511 62.597 63.100 0.013 0.000 0.784 89 P CB 0.745 32.462 31.700 0.027 0.000 0.923 90 L N 1.960 123.165 121.223 -0.031 0.000 2.131 90 L HA -0.128 4.659 4.340 0.746 0.000 0.210 90 L C 2.708 179.585 176.870 0.012 0.000 1.092 90 L CA 2.328 57.147 54.840 -0.036 0.000 0.759 90 L CB -2.265 39.757 42.059 -0.061 0.000 0.903 90 L HN 0.367 nan 8.230 nan 0.000 0.435 91 A N -0.032 122.798 122.820 0.018 0.000 1.986 91 A HA -0.200 4.567 4.320 0.746 0.000 0.220 91 A C 2.014 179.632 177.584 0.056 0.000 1.171 91 A CA 1.629 53.684 52.037 0.031 0.000 0.640 91 A CB -0.486 18.529 19.000 0.024 0.000 0.811 91 A HN 0.493 nan 8.150 nan 0.000 0.451 92 K N -1.234 119.214 120.400 0.080 0.000 2.570 92 K HA 0.326 5.094 4.320 0.746 0.000 0.210 92 K C 0.719 177.434 176.600 0.191 0.000 1.048 92 K CA 0.324 56.686 56.287 0.125 0.000 1.167 92 K CB -0.077 32.502 32.500 0.132 0.000 0.892 92 K HN 0.598 nan 8.250 nan 0.000 0.480 93 G N 1.022 109.922 108.800 0.168 0.000 2.160 93 G HA2 -0.254 4.153 3.960 0.746 0.000 0.251 93 G HA3 -0.254 4.153 3.960 0.746 0.000 0.251 93 G C 0.373 175.438 174.900 0.275 0.000 1.008 93 G CA 0.008 45.250 45.100 0.237 0.000 0.724 93 G HN 0.526 nan 8.290 nan 0.000 0.514 94 G N -0.712 108.149 108.800 0.102 0.000 2.535 94 G HA2 0.700 5.108 3.960 0.746 0.000 0.303 94 G HA3 0.700 5.108 3.960 0.746 0.000 0.303 94 G C 1.115 175.712 174.900 -0.504 0.000 1.237 94 G CA -0.392 44.615 45.100 -0.154 0.000 0.986 94 G HN 1.009 nan 8.290 nan 0.000 0.494 95 I N -2.351 117.699 120.570 -0.866 0.000 4.018 95 I HA 0.482 5.100 4.170 0.746 0.000 0.337 95 I C 1.031 176.893 176.117 -0.426 0.000 1.327 95 I CA 0.191 61.029 61.300 -0.771 0.000 1.100 95 I CB -0.370 36.943 38.000 -1.144 0.000 1.025 95 I HN 0.923 nan 8.210 nan 0.000 0.396 96 G N 2.676 111.299 108.800 -0.295 0.000 2.804 96 G HA2 -0.367 4.040 3.960 0.746 0.000 0.230 96 G HA3 -0.367 4.040 3.960 0.746 0.000 0.230 96 G C -0.411 174.393 174.900 -0.161 0.000 1.386 96 G CA 0.142 45.138 45.100 -0.173 0.000 0.875 96 G HN 0.671 nan 8.290 nan 0.000 0.557 97 N N 0.410 119.048 118.700 -0.104 0.000 2.739 97 N HA 0.393 5.581 4.740 0.746 0.000 0.266 97 N C 1.075 176.525 175.510 -0.100 0.000 1.168 97 N CA -0.148 52.849 53.050 -0.087 0.000 1.055 97 N CB -0.426 38.032 38.487 -0.048 0.000 1.393 97 N HN 0.734 nan 8.380 nan 0.000 0.514 98 I N -0.950 119.525 120.570 -0.158 0.000 2.779 98 I HA 0.285 4.902 4.170 0.746 0.000 0.285 98 I C 1.238 177.276 176.117 -0.131 0.000 1.134 98 I CA -0.420 60.775 61.300 -0.176 0.000 1.398 98 I CB 1.018 38.819 38.000 -0.332 0.000 1.404 98 I HN 0.175 nan 8.210 nan 0.000 0.587 99 K N 4.698 125.065 120.400 -0.054 0.000 2.379 99 K HA 0.066 4.834 4.320 0.746 0.000 0.194 99 K C 0.786 177.425 176.600 0.066 0.000 1.031 99 K CA 0.836 57.135 56.287 0.021 0.000 1.037 99 K CB -0.866 31.675 32.500 0.068 0.000 0.824 99 K HN 0.907 nan 8.250 nan 0.000 0.516 100 H N -0.961 118.116 119.070 0.011 0.000 2.505 100 H HA 0.396 5.397 4.556 0.741 0.000 0.355 100 H C -0.386 174.950 175.328 0.013 0.000 1.179 100 H CA 0.270 56.328 56.048 0.016 0.000 1.343 100 H CB 1.043 30.784 29.762 -0.036 0.000 1.501 100 H HN 0.049 nan 8.280 nan 0.000 0.569 101 T N 1.882 116.523 114.554 0.145 0.000 2.856 101 T HA 0.397 5.194 4.350 0.746 0.000 0.292 101 T C -0.111 174.542 174.700 -0.079 0.000 0.980 101 T CA -0.850 61.275 62.100 0.041 0.000 1.091 101 T CB -0.126 68.849 68.868 0.179 0.000 0.936 101 T HN 0.466 nan 8.240 nan 0.000 0.503 102 L N 5.309 126.412 121.223 -0.200 0.000 2.296 102 L HA 0.515 5.302 4.340 0.746 0.000 0.286 102 L C -0.122 176.601 176.870 -0.244 0.000 1.023 102 L CA -0.941 53.711 54.840 -0.315 0.000 0.812 102 L CB 1.441 43.187 42.059 -0.522 0.000 1.223 102 L HN 0.529 nan 8.230 nan 0.000 0.421 103 L N 1.975 123.054 121.223 -0.241 0.000 2.360 103 L HA 0.475 5.262 4.340 0.746 0.000 0.271 103 L C 0.355 177.231 176.870 0.011 0.000 1.057 103 L CA -0.333 54.417 54.840 -0.149 0.000 0.803 103 L CB 1.772 43.682 42.059 -0.248 0.000 1.207 103 L HN 0.554 nan 8.230 nan 0.000 0.445 104 S N 0.026 115.712 115.700 -0.024 0.000 2.456 104 S HA 0.220 5.137 4.470 0.746 0.000 0.316 104 S C -0.520 174.016 174.600 -0.107 0.000 1.089 104 S CA -0.666 57.490 58.200 -0.074 0.000 1.101 104 S CB 1.005 64.095 63.200 -0.183 0.000 0.995 104 S HN 0.628 nan 8.310 nan 0.000 0.468 105 D N 4.947 125.281 120.400 -0.110 0.000 3.133 105 D HA 0.192 5.279 4.640 0.746 0.000 0.288 105 D C 1.108 177.366 176.300 -0.071 0.000 1.346 105 D CA -0.521 53.432 54.000 -0.078 0.000 0.934 105 D CB -0.202 40.563 40.800 -0.058 0.000 1.042 105 D HN 0.499 nan 8.370 nan 0.000 0.506 106 I N 0.837 121.357 120.570 -0.083 0.000 2.315 106 I HA -0.215 4.403 4.170 0.746 0.000 0.251 106 I C 2.090 178.179 176.117 -0.048 0.000 1.125 106 I CA 1.764 63.017 61.300 -0.077 0.000 1.392 106 I CB -0.464 37.486 38.000 -0.082 0.000 1.065 106 I HN 0.353 nan 8.210 nan 0.000 0.424 107 T N -3.461 111.075 114.554 -0.031 0.000 3.129 107 T HA 0.074 4.871 4.350 0.746 0.000 0.251 107 T C 1.164 175.858 174.700 -0.010 0.000 1.117 107 T CA 0.306 62.397 62.100 -0.015 0.000 1.034 107 T CB -0.238 68.630 68.868 -0.000 0.000 0.968 107 T HN 0.444 nan 8.240 nan 0.000 0.526 108 K N 0.350 120.742 120.400 -0.013 0.000 3.472 108 K HA -0.238 4.529 4.320 0.746 0.000 0.315 108 K C 1.543 178.154 176.600 0.018 0.000 1.320 108 K CA 0.966 57.251 56.287 -0.004 0.000 0.962 108 K CB -2.323 30.170 32.500 -0.012 0.000 1.251 108 K HN 0.679 nan 8.250 nan 0.000 0.443 109 S N 0.402 116.120 115.700 0.030 0.000 2.406 109 S HA -0.044 4.873 4.470 0.746 0.000 0.228 109 S C 1.759 176.412 174.600 0.088 0.000 1.020 109 S CA 1.058 59.289 58.200 0.051 0.000 0.965 109 S CB -0.157 63.078 63.200 0.058 0.000 0.798 109 S HN 0.359 nan 8.310 nan 0.000 0.488 110 I N 1.938 122.571 120.570 0.104 0.000 2.202 110 I HA -0.140 4.477 4.170 0.746 0.000 0.242 110 I C 2.797 179.051 176.117 0.229 0.000 1.091 110 I CA 1.274 62.685 61.300 0.185 0.000 1.368 110 I CB -0.623 37.428 38.000 0.085 0.000 1.058 110 I HN 0.282 nan 8.210 nan 0.000 0.410 111 S N 0.624 116.406 115.700 0.137 0.000 2.370 111 S HA -0.203 4.714 4.470 0.746 0.000 0.226 111 S C 1.970 176.551 174.600 -0.033 0.000 1.033 111 S CA 1.369 59.553 58.200 -0.027 0.000 1.011 111 S CB -0.226 62.962 63.200 -0.019 0.000 0.852 111 S HN 0.363 nan 8.310 nan 0.000 0.457 112 K N 0.862 121.271 120.400 0.015 0.000 2.026 112 K HA -0.116 4.651 4.320 0.746 0.000 0.208 112 K C 1.740 178.351 176.600 0.019 0.000 1.048 112 K CA 1.485 57.779 56.287 0.010 0.000 0.929 112 K CB -0.340 32.167 32.500 0.013 0.000 0.713 112 K HN 0.234 nan 8.250 nan 0.000 0.439 113 D N 0.108 120.530 120.400 0.036 0.000 2.149 113 D HA -0.163 4.924 4.640 0.746 0.000 0.198 113 D C 1.398 177.582 176.300 -0.194 0.000 0.990 113 D CA 1.374 55.348 54.000 -0.043 0.000 0.839 113 D CB -0.177 40.612 40.800 -0.018 0.000 0.948 113 D HN 0.258 nan 8.370 nan 0.000 0.460 114 Y N 0.269 120.502 120.300 -0.112 0.000 2.471 114 Y HA 0.103 5.103 4.550 0.751 0.000 0.286 114 Y C 0.176 176.108 175.900 0.053 0.000 1.188 114 Y CA -0.036 57.980 58.100 -0.140 0.000 1.286 114 Y CB -0.713 37.576 38.460 -0.284 0.000 1.072 114 Y HN -0.043 nan 8.280 nan 0.000 0.517 115 N N -0.996 117.766 118.700 0.103 0.000 2.740 115 N HA -0.173 5.014 4.740 0.746 0.000 0.248 115 N C 0.014 175.521 175.510 -0.006 0.000 1.062 115 N CA 0.525 53.613 53.050 0.063 0.000 0.704 115 N CB -1.374 37.173 38.487 0.100 0.000 0.968 115 N HN 0.266 nan 8.380 nan 0.000 0.547 116 V N -3.503 116.348 119.914 -0.104 0.000 3.166 116 V HA 0.338 4.906 4.120 0.746 0.000 0.332 116 V C 0.483 176.528 176.094 -0.082 0.000 1.434 116 V CA -0.391 61.820 62.300 -0.149 0.000 1.121 116 V CB 0.556 32.146 31.823 -0.389 0.000 1.062 116 V HN 0.259 nan 8.190 nan 0.000 0.489 117 L N 1.962 123.163 121.223 -0.036 0.000 2.331 117 L HA 0.502 5.289 4.340 0.746 0.000 0.278 117 L C -0.723 176.198 176.870 0.085 0.000 1.106 117 L CA -0.331 54.517 54.840 0.013 0.000 0.824 117 L CB 1.548 43.600 42.059 -0.011 0.000 1.142 117 L HN 0.451 nan 8.230 nan 0.000 0.443 118 F N 4.363 124.286 119.950 -0.043 0.000 2.427 118 F HA 0.224 5.197 4.527 0.743 0.000 0.346 118 F C 0.555 176.339 175.800 -0.026 0.000 1.120 118 F CA -0.470 57.512 58.000 -0.030 0.000 1.033 118 F CB 0.579 39.565 39.000 -0.023 0.000 1.126 118 F HN 0.588 nan 8.300 nan 0.000 0.462 119 D N 4.766 124.784 120.400 -0.636 0.000 2.702 119 D HA -0.268 4.819 4.640 0.746 0.000 0.233 119 D C 0.011 176.209 176.300 -0.170 0.000 1.164 119 D CA 1.661 55.404 54.000 -0.428 0.000 0.638 119 D CB -0.924 39.601 40.800 -0.458 0.000 1.041 119 D HN 0.748 nan 8.370 nan 0.000 0.422 120 D N -2.406 117.925 120.400 -0.116 0.000 2.882 120 D HA -0.225 4.862 4.640 0.746 0.000 0.229 120 D C 0.786 177.065 176.300 -0.035 0.000 1.167 120 D CA 1.457 55.420 54.000 -0.062 0.000 0.759 120 D CB -1.074 39.689 40.800 -0.062 0.000 1.088 120 D HN 0.428 nan 8.370 nan 0.000 0.425 121 S N -1.801 113.893 115.700 -0.011 0.000 3.334 121 S HA 0.298 5.216 4.470 0.746 0.000 0.224 121 S C 0.686 175.293 174.600 0.012 0.000 0.959 121 S CA 0.519 58.722 58.200 0.006 0.000 0.815 121 S CB 1.316 64.535 63.200 0.033 0.000 0.861 121 S HN 0.260 nan 8.310 nan 0.000 0.596 122 V N 0.863 120.808 119.914 0.052 0.000 3.160 122 V HA 0.905 5.473 4.120 0.746 0.000 0.310 122 V C -0.586 175.540 176.094 0.054 0.000 1.181 122 V CA -0.914 61.402 62.300 0.026 0.000 1.047 122 V CB 1.652 33.481 31.823 0.010 0.000 1.068 122 V HN 0.459 nan 8.190 nan 0.000 0.441 123 S N 1.355 117.061 115.700 0.011 0.000 2.654 123 S HA 0.759 5.676 4.470 0.746 0.000 0.283 123 S C -0.156 174.452 174.600 0.014 0.000 1.180 123 S CA -0.785 57.419 58.200 0.007 0.000 1.021 123 S CB 1.128 64.328 63.200 0.000 0.000 1.018 123 S HN 0.816 nan 8.310 nan 0.000 0.532 124 L N 0.973 122.197 121.223 0.001 0.000 2.479 124 L HA 0.390 5.177 4.340 0.746 0.000 0.248 124 L C 0.973 177.865 176.870 0.036 0.000 1.205 124 L CA -0.808 54.027 54.840 -0.008 0.000 0.817 124 L CB 0.256 42.307 42.059 -0.014 0.000 1.162 124 L HN 0.650 nan 8.230 nan 0.000 0.486 125 R N 0.715 121.251 120.500 0.059 0.000 2.389 125 R HA 0.586 5.373 4.340 0.746 0.000 0.295 125 R C -0.679 175.682 176.300 0.102 0.000 1.075 125 R CA -0.109 56.054 56.100 0.104 0.000 1.005 125 R CB 0.815 31.196 30.300 0.135 0.000 0.987 125 R HN 0.676 nan 8.270 nan 0.000 0.452 126 A N 3.186 126.033 122.820 0.044 0.000 2.574 126 A HA 0.684 5.452 4.320 0.746 0.000 0.297 126 A C -1.612 175.965 177.584 -0.013 0.000 1.062 126 A CA -0.702 51.406 52.037 0.117 0.000 0.686 126 A CB 1.100 20.152 19.000 0.087 0.000 1.285 126 A HN 0.524 nan 8.150 nan 0.000 0.403 127 F N 0.735 120.826 119.950 0.235 0.000 2.529 127 F HA 0.624 5.597 4.527 0.744 0.000 0.320 127 F C -0.212 175.741 175.800 0.254 0.000 1.118 127 F CA -0.707 57.445 58.000 0.254 0.000 0.915 127 F CB 2.642 41.783 39.000 0.235 0.000 1.161 127 F HN 0.313 nan 8.300 nan 0.000 0.445 128 V N 4.487 124.644 119.914 0.405 0.000 2.482 128 V HA 0.397 4.965 4.120 0.746 0.000 0.295 128 V C -1.034 175.256 176.094 0.327 0.000 1.026 128 V CA -0.672 61.845 62.300 0.362 0.000 0.856 128 V CB 1.927 33.942 31.823 0.320 0.000 1.001 128 V HN 0.554 nan 8.190 nan 0.000 0.424 129 L N 6.803 128.247 121.223 0.369 0.000 2.262 129 L HA 0.637 5.424 4.340 0.746 0.000 0.288 129 L C -0.489 176.553 176.870 0.286 0.000 1.035 129 L CA 0.281 55.300 54.840 0.298 0.000 0.820 129 L CB 0.799 43.016 42.059 0.264 0.000 1.204 129 L HN 0.541 nan 8.230 nan 0.000 0.424 130 I N 4.176 124.898 120.570 0.253 0.000 2.353 130 I HA 0.266 4.884 4.170 0.746 0.000 0.293 130 I C 0.210 176.446 176.117 0.199 0.000 0.992 130 I CA -0.656 60.779 61.300 0.226 0.000 1.268 130 I CB 1.050 39.175 38.000 0.208 0.000 1.387 130 I HN 0.504 nan 8.210 nan 0.000 0.478 131 D N 4.476 124.955 120.400 0.132 0.000 2.419 131 D HA 0.046 5.134 4.640 0.746 0.000 0.236 131 D C 1.129 177.278 176.300 -0.252 0.000 1.165 131 D CA 0.349 54.315 54.000 -0.057 0.000 0.882 131 D CB 0.774 41.574 40.800 0.000 0.000 1.201 131 D HN 0.477 nan 8.370 nan 0.000 0.443 132 M N 1.205 120.431 119.600 -0.625 0.000 2.337 132 M HA -0.180 4.748 4.480 0.746 0.000 0.261 132 M C 0.753 176.968 176.300 -0.142 0.000 1.067 132 M CA 1.132 56.195 55.300 -0.396 0.000 1.074 132 M CB -0.087 32.231 32.600 -0.470 0.000 1.395 132 M HN 0.308 nan 8.290 nan 0.000 0.431 133 N N -0.120 118.525 118.700 -0.091 0.000 2.276 133 N HA 0.121 5.308 4.740 0.746 0.000 0.212 133 N C 0.870 176.393 175.510 0.021 0.000 1.127 133 N CA 0.635 53.675 53.050 -0.018 0.000 0.834 133 N CB 0.553 39.040 38.487 -0.001 0.000 1.014 133 N HN 0.465 nan 8.380 nan 0.000 0.491 134 G N 1.498 110.317 108.800 0.031 0.000 2.225 134 G HA2 -0.245 4.162 3.960 0.746 0.000 0.267 134 G HA3 -0.245 4.162 3.960 0.746 0.000 0.267 134 G C -0.006 174.955 174.900 0.103 0.000 1.024 134 G CA -0.069 45.081 45.100 0.083 0.000 0.784 134 G HN 0.280 nan 8.290 nan 0.000 0.507 135 I N 0.510 121.137 120.570 0.095 0.000 2.385 135 I HA 0.305 4.922 4.170 0.746 0.000 0.294 135 I C 0.969 177.185 176.117 0.165 0.000 0.988 135 I CA -0.931 60.441 61.300 0.120 0.000 1.265 135 I CB 1.497 39.554 38.000 0.096 0.000 1.388 135 I HN -0.137 nan 8.210 nan 0.000 0.480 136 V N 7.202 127.241 119.914 0.209 0.000 2.488 136 V HA 0.104 4.671 4.120 0.746 0.000 0.277 136 V C 1.058 177.286 176.094 0.223 0.000 1.046 136 V CA -0.213 62.249 62.300 0.269 0.000 0.986 136 V CB 1.018 33.082 31.823 0.402 0.000 0.989 136 V HN 0.729 nan 8.190 nan 0.000 0.475 137 Q N 2.435 122.373 119.800 0.231 0.000 2.378 137 Q HA 0.187 4.974 4.340 0.746 0.000 0.229 137 Q C 0.407 176.549 176.000 0.236 0.000 0.882 137 Q CA 0.439 56.360 55.803 0.197 0.000 0.936 137 Q CB 0.786 29.636 28.738 0.187 0.000 1.092 137 Q HN 0.868 nan 8.270 nan 0.000 0.535 138 H N -0.564 118.592 119.070 0.143 0.000 3.026 138 H HA 0.440 5.438 4.556 0.738 0.000 0.352 138 H C -1.998 173.434 175.328 0.172 0.000 1.090 138 H CA -0.714 55.408 56.048 0.123 0.000 1.268 138 H CB 1.557 31.381 29.762 0.103 0.000 1.816 138 H HN 0.056 nan 8.280 nan 0.000 0.518 139 L N 6.039 127.045 121.223 -0.362 0.000 2.410 139 L HA 0.526 5.313 4.340 0.746 0.000 0.270 139 L C -2.045 174.625 176.870 -0.335 0.000 0.983 139 L CA -0.678 54.056 54.840 -0.178 0.000 0.822 139 L CB 1.600 43.649 42.059 -0.016 0.000 1.285 139 L HN 0.552 nan 8.230 nan 0.000 0.409 140 L N 5.856 127.022 121.223 -0.094 0.000 2.386 140 L HA 0.910 5.698 4.340 0.746 0.000 0.271 140 L C -1.602 175.358 176.870 0.150 0.000 0.993 140 L CA -0.338 54.515 54.840 0.021 0.000 0.819 140 L CB 2.217 44.349 42.059 0.121 0.000 1.294 140 L HN 0.424 nan 8.230 nan 0.000 0.414 141 V N 4.158 124.130 119.914 0.096 0.000 2.709 141 V HA 0.638 5.206 4.120 0.746 0.000 0.308 141 V C -0.854 175.291 176.094 0.084 0.000 1.062 141 V CA -0.678 61.680 62.300 0.096 0.000 0.901 141 V CB 1.978 33.829 31.823 0.047 0.000 1.003 141 V HN 0.810 nan 8.190 nan 0.000 0.425 142 N N 2.414 121.169 118.700 0.091 0.000 2.295 142 N HA 0.308 5.496 4.740 0.746 0.000 0.293 142 N C 0.414 175.936 175.510 0.019 0.000 1.040 142 N CA -0.507 52.583 53.050 0.067 0.000 0.840 142 N CB 2.131 40.684 38.487 0.110 0.000 1.468 142 N HN 0.697 nan 8.380 nan 0.000 0.478 143 N N 1.594 120.284 118.700 -0.016 0.000 2.457 143 N HA 0.141 5.328 4.740 0.746 0.000 0.180 143 N C -0.446 175.015 175.510 -0.081 0.000 1.050 143 N CA 0.901 53.900 53.050 -0.085 0.000 0.906 143 N CB 0.305 38.739 38.487 -0.088 0.000 0.968 143 N HN 0.508 nan 8.380 nan 0.000 0.445 144 L N -0.871 120.338 121.223 -0.023 0.000 2.333 144 L HA 0.590 5.377 4.340 0.746 0.000 0.263 144 L C -0.043 176.843 176.870 0.026 0.000 1.014 144 L CA -1.328 53.506 54.840 -0.010 0.000 0.820 144 L CB 1.770 43.827 42.059 -0.003 0.000 1.352 144 L HN -0.207 nan 8.230 nan 0.000 0.421 145 A N 3.208 126.047 122.820 0.033 0.000 3.046 145 A HA 0.254 5.021 4.320 0.746 0.000 0.259 145 A C 0.165 177.781 177.584 0.054 0.000 1.843 145 A CA -0.085 51.986 52.037 0.057 0.000 1.451 145 A CB -1.236 17.801 19.000 0.062 0.000 1.025 145 A HN 0.499 nan 8.150 nan 0.000 0.625 146 I N -1.590 119.013 120.570 0.056 0.000 2.664 146 I HA 0.774 5.392 4.170 0.746 0.000 0.308 146 I C 0.549 176.704 176.117 0.063 0.000 0.984 146 I CA -0.377 60.951 61.300 0.048 0.000 1.213 146 I CB 1.314 39.336 38.000 0.036 0.000 1.379 146 I HN 0.260 nan 8.210 nan 0.000 0.501 147 G N 3.805 112.632 108.800 0.044 0.000 2.516 147 G HA2 0.365 4.773 3.960 0.746 0.000 0.276 147 G HA3 0.365 4.773 3.960 0.746 0.000 0.276 147 G C -0.545 174.373 174.900 0.031 0.000 1.390 147 G CA -0.664 44.462 45.100 0.044 0.000 1.050 147 G HN 0.798 nan 8.290 nan 0.000 0.519 148 R N -0.245 120.249 120.500 -0.010 0.000 2.745 148 R HA 0.218 5.006 4.340 0.746 0.000 0.290 148 R C -0.175 176.053 176.300 -0.121 0.000 1.260 148 R CA -0.294 55.741 56.100 -0.108 0.000 1.045 148 R CB 1.142 31.279 30.300 -0.272 0.000 1.257 148 R HN 0.805 nan 8.270 nan 0.000 0.400 149 S N 1.303 116.944 115.700 -0.099 0.000 2.579 149 S HA 0.006 4.923 4.470 0.746 0.000 0.275 149 S C 1.268 175.805 174.600 -0.105 0.000 1.345 149 S CA -0.321 57.829 58.200 -0.083 0.000 1.031 149 S CB 1.707 64.867 63.200 -0.067 0.000 0.892 149 S HN 0.455 nan 8.310 nan 0.000 0.529 150 V N 1.342 121.210 119.914 -0.076 0.000 2.809 150 V HA -0.097 4.471 4.120 0.746 0.000 0.256 150 V C 1.565 177.589 176.094 -0.116 0.000 1.080 150 V CA 2.001 64.263 62.300 -0.064 0.000 1.102 150 V CB -0.949 30.861 31.823 -0.021 0.000 0.705 150 V HN 0.914 nan 8.190 nan 0.000 0.475 151 D N 0.419 120.753 120.400 -0.109 0.000 2.084 151 D HA -0.177 4.910 4.640 0.746 0.000 0.194 151 D C 2.113 178.342 176.300 -0.120 0.000 0.990 151 D CA 1.912 55.844 54.000 -0.114 0.000 0.826 151 D CB -0.173 40.575 40.800 -0.086 0.000 0.971 151 D HN 0.656 nan 8.370 nan 0.000 0.453 152 E N 0.327 120.458 120.200 -0.114 0.000 2.097 152 E HA -0.162 4.636 4.350 0.746 0.000 0.196 152 E C 2.340 178.848 176.600 -0.154 0.000 1.000 152 E CA 0.722 57.050 56.400 -0.120 0.000 0.804 152 E CB -0.090 29.540 29.700 -0.117 0.000 0.740 152 E HN 0.332 nan 8.360 nan 0.000 0.454 153 I N 0.351 120.819 120.570 -0.170 0.000 2.252 153 I HA -0.236 4.382 4.170 0.746 0.000 0.245 153 I C 2.051 178.072 176.117 -0.161 0.000 1.102 153 I CA 0.490 61.689 61.300 -0.167 0.000 1.385 153 I CB -0.130 37.816 38.000 -0.091 0.000 1.064 153 I HN 0.113 nan 8.210 nan 0.000 0.414 154 L N 0.687 121.788 121.223 -0.203 0.000 2.046 154 L HA -0.186 4.602 4.340 0.746 0.000 0.208 154 L C 2.586 179.332 176.870 -0.207 0.000 1.077 154 L CA 1.684 56.364 54.840 -0.267 0.000 0.747 154 L CB -1.216 40.663 42.059 -0.300 0.000 0.896 154 L HN 0.237 nan 8.230 nan 0.000 0.432 155 R N -0.357 120.045 120.500 -0.164 0.000 2.096 155 R HA -0.144 4.644 4.340 0.746 0.000 0.235 155 R C 2.339 178.555 176.300 -0.140 0.000 1.127 155 R CA 1.359 57.382 56.100 -0.129 0.000 0.968 155 R CB -0.214 30.030 30.300 -0.092 0.000 0.861 155 R HN 0.306 nan 8.270 nan 0.000 0.440 156 I N 0.497 120.964 120.570 -0.172 0.000 2.315 156 I HA -0.258 4.360 4.170 0.746 0.000 0.248 156 I C 2.152 178.148 176.117 -0.201 0.000 1.117 156 I CA 1.092 62.268 61.300 -0.206 0.000 1.404 156 I CB -0.032 37.761 38.000 -0.345 0.000 1.071 156 I HN 0.184 nan 8.210 nan 0.000 0.419 157 I N 0.288 120.734 120.570 -0.207 0.000 2.252 157 I HA -0.267 4.350 4.170 0.746 0.000 0.245 157 I C 2.010 177.959 176.117 -0.280 0.000 1.102 157 I CA 1.124 62.293 61.300 -0.219 0.000 1.385 157 I CB -0.437 37.446 38.000 -0.196 0.000 1.064 157 I HN 0.220 nan 8.210 nan 0.000 0.414 158 D N 1.368 121.590 120.400 -0.297 0.000 2.087 158 D HA -0.192 4.896 4.640 0.746 0.000 0.192 158 D C 2.295 178.296 176.300 -0.498 0.000 0.993 158 D CA 1.760 55.478 54.000 -0.470 0.000 0.828 158 D CB -0.409 40.178 40.800 -0.356 0.000 0.968 158 D HN 0.320 nan 8.370 nan 0.000 0.448 159 A N 0.659 123.362 122.820 -0.195 0.000 1.958 159 A HA -0.204 4.563 4.320 0.746 0.000 0.221 159 A C 2.409 180.009 177.584 0.027 0.000 1.178 159 A CA 1.293 53.325 52.037 -0.008 0.000 0.642 159 A CB -0.835 18.172 19.000 0.012 0.000 0.816 159 A HN 0.246 nan 8.150 nan 0.000 0.453 160 I N -1.007 119.535 120.570 -0.047 0.000 2.353 160 I HA -0.248 4.370 4.170 0.746 0.000 0.248 160 I C 2.768 178.917 176.117 0.052 0.000 1.119 160 I CA 1.241 62.554 61.300 0.023 0.000 1.417 160 I CB -0.271 37.732 38.000 0.005 0.000 1.078 160 I HN 0.421 nan 8.210 nan 0.000 0.421 161 Q N -0.339 119.407 119.800 -0.090 0.000 2.123 161 Q HA -0.178 4.609 4.340 0.746 0.000 0.199 161 Q C 2.061 178.085 176.000 0.041 0.000 0.966 161 Q CA 1.348 57.106 55.803 -0.075 0.000 0.845 161 Q CB -0.169 28.421 28.738 -0.247 0.000 0.907 161 Q HN 0.660 nan 8.270 nan 0.000 0.439 162 H N -1.240 117.865 119.070 0.059 0.000 2.353 162 H HA -0.141 4.865 4.556 0.749 0.000 0.300 162 H C 1.958 177.350 175.328 0.106 0.000 1.090 162 H CA 1.175 57.291 56.048 0.114 0.000 1.327 162 H CB 0.002 29.878 29.762 0.190 0.000 1.383 162 H HN 0.334 nan 8.280 nan 0.000 0.508 163 H N 0.920 120.096 119.070 0.177 0.000 2.456 163 H HA -0.082 4.921 4.556 0.746 0.000 0.296 163 H C 1.794 177.159 175.328 0.061 0.000 1.079 163 H CA 1.352 57.474 56.048 0.124 0.000 1.322 163 H CB 0.265 30.088 29.762 0.101 0.000 1.388 163 H HN 0.426 nan 8.280 nan 0.000 0.538 164 E N -0.058 120.220 120.200 0.130 0.000 2.208 164 E HA -0.113 4.685 4.350 0.746 0.000 0.193 164 E C 1.883 178.430 176.600 -0.088 0.000 0.988 164 E CA 0.815 57.253 56.400 0.063 0.000 0.828 164 E CB 0.180 29.951 29.700 0.118 0.000 0.763 164 E HN 0.510 nan 8.360 nan 0.000 0.478 165 K N -0.320 119.939 120.400 -0.234 0.000 2.099 165 K HA 0.032 4.799 4.320 0.746 0.000 0.203 165 K C 0.349 176.559 176.600 -0.650 0.000 1.047 165 K CA 0.760 56.728 56.287 -0.533 0.000 0.963 165 K CB 0.252 32.220 32.500 -0.887 0.000 0.759 165 K HN 0.035 nan 8.250 nan 0.000 0.451 166 Y N -0.613 119.658 120.300 -0.049 0.000 2.631 166 Y HA 0.428 5.426 4.550 0.747 0.000 0.328 166 Y C 1.156 176.927 175.900 -0.214 0.000 1.118 166 Y CA -1.395 56.650 58.100 -0.091 0.000 1.206 166 Y CB 0.728 39.151 38.460 -0.062 0.000 1.337 166 Y HN -0.064 nan 8.280 nan 0.000 0.515 167 G N -0.350 108.437 108.800 -0.021 0.000 2.783 167 G HA2 0.074 4.481 3.960 0.746 0.000 0.182 167 G HA3 0.074 4.481 3.960 0.746 0.000 0.182 167 G C -0.602 174.219 174.900 -0.132 0.000 1.516 167 G CA -0.415 44.551 45.100 -0.223 0.000 1.079 167 G HN 0.710 nan 8.290 nan 0.000 0.573 168 D N -0.724 119.706 120.400 0.050 0.000 2.362 168 D HA 0.118 5.205 4.640 0.746 0.000 0.242 168 D C -0.326 176.028 176.300 0.090 0.000 1.132 168 D CA -0.223 53.877 54.000 0.166 0.000 0.907 168 D CB 1.546 42.449 40.800 0.171 0.000 1.195 168 D HN 0.020 nan 8.370 nan 0.000 0.429 169 V N 2.447 122.414 119.914 0.089 0.000 2.348 169 V HA -0.006 4.561 4.120 0.746 0.000 0.270 169 V C 1.562 177.675 176.094 0.033 0.000 1.037 169 V CA -0.855 61.468 62.300 0.039 0.000 0.872 169 V CB 0.476 32.316 31.823 0.030 0.000 1.002 169 V HN 0.892 nan 8.190 nan 0.000 0.464 170 C N 6.631 125.941 119.300 0.018 0.000 2.388 170 C HA -0.013 4.895 4.460 0.746 0.000 0.277 170 C C -0.217 174.780 174.990 0.012 0.000 1.210 170 C CA 1.149 60.176 59.018 0.016 0.000 1.743 170 C CB -1.235 26.510 27.740 0.008 0.000 2.047 170 C HN 0.859 nan 8.230 nan 0.000 0.458 171 P HA 0.563 nan 4.420 nan 0.000 0.281 171 P C -0.970 176.332 177.300 0.004 0.000 1.249 171 P CA 0.141 63.241 63.100 0.001 0.000 0.810 171 P CB 1.410 33.105 31.700 -0.008 0.000 1.008 172 A N 0.000 122.823 122.820 0.005 0.000 2.254 172 A HA 0.000 4.767 4.320 0.746 0.000 0.244 172 A CA 0.000 52.041 52.037 0.007 0.000 0.836 172 A CB 0.000 19.009 19.000 0.014 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486