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 2xlj_1_A DATA FIRST_RESID 0 DATA SEQUENCE TMDHYLDIRL RPDPEFPPAQ LMCVLFGKLH QALVAQGGDR IGVSFPDLDE DATA SEQUENCE SRSRLGERLR IHASADDLRA LLARPWLEGL RDHLQFGEPA VVPHPTPYRQ DATA SEQUENCE VSRVQAKSNP ERLRRRLMRR HDXXEEEARK RXXXXXXXXL DLPFVTLRSQ DATA SEQUENCE STGQHFRLFI RHGPLQVTAE EGGFTCYGLS KGGFVPWF 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.803 174.700 0.171 0.000 1.109 0 T CA 0.000 62.176 62.100 0.128 0.000 1.349 0 T CB 0.000 68.938 68.868 0.117 0.000 0.612 1 M N 4.114 123.839 119.600 0.208 0.000 3.436 1 M HA 0.243 4.722 4.480 -0.003 0.000 0.240 1 M C 0.358 176.808 176.300 0.250 0.000 1.469 1 M CA -0.129 55.319 55.300 0.247 0.000 1.622 1 M CB 0.120 32.888 32.600 0.280 0.000 1.098 1 M HN 0.491 nan 8.290 nan 0.000 0.568 2 D N -1.565 118.946 120.400 0.184 0.000 2.339 2 D HA -0.002 4.637 4.640 -0.003 0.000 0.217 2 D C -0.009 176.263 176.300 -0.046 0.000 1.050 2 D CA 0.365 54.402 54.000 0.062 0.000 0.856 2 D CB -0.036 40.739 40.800 -0.042 0.000 0.922 2 D HN 0.396 nan 8.370 nan 0.000 0.518 3 H N -0.644 118.544 119.070 0.197 0.000 2.529 3 H HA 0.530 5.083 4.556 -0.004 0.000 0.348 3 H C -0.813 174.658 175.328 0.239 0.000 1.152 3 H CA -0.772 55.383 56.048 0.177 0.000 1.202 3 H CB 1.359 31.174 29.762 0.089 0.000 1.562 3 H HN 0.103 nan 8.280 nan 0.000 0.515 4 Y N 0.942 121.330 120.300 0.145 0.000 2.689 4 Y HA 0.639 5.185 4.550 -0.007 0.000 0.333 4 Y C -2.347 173.564 175.900 0.018 0.000 1.190 4 Y CA -1.518 56.588 58.100 0.010 0.000 1.063 4 Y CB 1.364 39.778 38.460 -0.077 0.000 1.294 4 Y HN 0.554 nan 8.280 nan 0.000 0.466 5 L N 2.683 123.845 121.223 -0.101 0.000 2.580 5 L HA 0.512 4.850 4.340 -0.003 0.000 0.266 5 L C -2.065 174.806 176.870 0.003 0.000 0.955 5 L CA -0.435 54.307 54.840 -0.162 0.000 0.886 5 L CB 1.647 43.656 42.059 -0.084 0.000 1.263 5 L HN 0.784 nan 8.230 nan 0.000 0.406 6 D N 5.085 125.511 120.400 0.044 0.000 2.302 6 D HA 0.555 5.194 4.640 -0.003 0.000 0.248 6 D C -0.353 176.002 176.300 0.091 0.000 1.094 6 D CA 0.634 54.687 54.000 0.088 0.000 0.897 6 D CB 1.501 42.377 40.800 0.126 0.000 1.200 6 D HN 0.481 nan 8.370 nan 0.000 0.429 7 I N 2.126 122.744 120.570 0.080 0.000 2.447 7 I HA 0.311 4.480 4.170 -0.003 0.000 0.287 7 I C 0.076 176.271 176.117 0.130 0.000 1.023 7 I CA -0.703 60.672 61.300 0.126 0.000 1.083 7 I CB 1.661 39.687 38.000 0.043 0.000 1.245 7 I HN 0.007 nan 8.210 nan 0.000 0.434 8 R N 5.926 126.518 120.500 0.153 0.000 2.532 8 R HA 0.623 4.962 4.340 -0.003 0.000 0.295 8 R C -1.028 175.348 176.300 0.126 0.000 0.968 8 R CA -0.787 55.383 56.100 0.117 0.000 0.916 8 R CB 1.536 31.887 30.300 0.085 0.000 1.124 8 R HN 0.550 nan 8.270 nan 0.000 0.463 9 L N 5.441 126.733 121.223 0.116 0.000 2.312 9 L HA 0.370 4.708 4.340 -0.003 0.000 0.287 9 L C 0.224 177.158 176.870 0.106 0.000 1.091 9 L CA -0.374 54.541 54.840 0.125 0.000 0.846 9 L CB 0.536 42.668 42.059 0.121 0.000 1.219 9 L HN 0.454 nan 8.230 nan 0.000 0.439 10 R N 3.475 124.037 120.500 0.104 0.000 2.502 10 R HA 0.111 4.449 4.340 -0.003 0.000 0.292 10 R C -2.125 174.226 176.300 0.085 0.000 0.998 10 R CA -1.568 54.572 56.100 0.067 0.000 1.056 10 R CB -0.378 29.939 30.300 0.029 0.000 0.939 10 R HN 0.316 nan 8.270 nan 0.000 0.411 11 P HA -0.150 nan 4.420 nan 0.000 0.263 11 P C -0.820 176.518 177.300 0.064 0.000 1.175 11 P CA 0.667 63.801 63.100 0.057 0.000 0.761 11 P CB 0.456 32.173 31.700 0.028 0.000 0.794 12 D N 3.569 124.021 120.400 0.085 0.000 2.787 12 D HA 0.180 4.819 4.640 -0.003 0.000 0.246 12 D C -1.647 174.658 176.300 0.009 0.000 1.150 12 D CA -2.179 51.871 54.000 0.084 0.000 0.864 12 D CB 1.949 42.890 40.800 0.235 0.000 1.481 12 D HN 0.092 nan 8.370 nan 0.000 0.509 13 P HA -0.113 nan 4.420 nan 0.000 0.217 13 P C 0.857 178.076 177.300 -0.136 0.000 1.150 13 P CA 1.163 64.216 63.100 -0.078 0.000 0.832 13 P CB 0.486 32.135 31.700 -0.085 0.000 0.787 14 E N -0.608 119.423 120.200 -0.281 0.000 2.290 14 E HA -0.003 4.345 4.350 -0.003 0.000 0.197 14 E C -0.043 176.343 176.600 -0.358 0.000 0.948 14 E CA 0.231 56.374 56.400 -0.428 0.000 0.895 14 E CB -0.302 28.964 29.700 -0.724 0.000 0.865 14 E HN 0.166 nan 8.360 nan 0.000 0.486 15 F N 4.152 124.122 119.950 0.033 0.000 2.388 15 F HA 0.454 4.979 4.527 -0.003 0.000 0.358 15 F C -2.099 173.712 175.800 0.018 0.000 1.122 15 F CA -3.489 54.521 58.000 0.016 0.000 1.056 15 F CB 0.951 39.953 39.000 0.004 0.000 1.155 15 F HN -0.156 nan 8.300 nan 0.000 0.461 16 P HA 0.120 nan 4.420 nan 0.000 0.270 16 P C -2.240 175.111 177.300 0.085 0.000 1.223 16 P CA -1.238 61.918 63.100 0.092 0.000 0.785 16 P CB 0.733 32.465 31.700 0.053 0.000 0.923 17 P HA -0.224 nan 4.420 nan 0.000 0.215 17 P C 1.568 178.875 177.300 0.012 0.000 1.157 17 P CA 2.339 65.467 63.100 0.047 0.000 0.874 17 P CB -0.528 31.191 31.700 0.031 0.000 0.790 18 A N -0.145 122.656 122.820 -0.031 0.000 1.917 18 A HA -0.332 3.987 4.320 -0.003 0.000 0.219 18 A C 2.427 179.966 177.584 -0.074 0.000 1.182 18 A CA 2.319 54.300 52.037 -0.093 0.000 0.633 18 A CB -1.634 17.278 19.000 -0.147 0.000 0.819 18 A HN 0.270 nan 8.150 nan 0.000 0.448 19 Q N -0.519 119.260 119.800 -0.036 0.000 2.124 19 Q HA -0.111 4.228 4.340 -0.003 0.000 0.202 19 Q C 1.941 177.905 176.000 -0.060 0.000 0.977 19 Q CA 1.513 57.290 55.803 -0.044 0.000 0.850 19 Q CB -0.253 28.479 28.738 -0.010 0.000 0.901 19 Q HN 0.691 nan 8.270 nan 0.000 0.429 20 L N -0.247 120.964 121.223 -0.021 0.000 2.056 20 L HA -0.159 4.179 4.340 -0.003 0.000 0.207 20 L C 2.573 179.458 176.870 0.025 0.000 1.078 20 L CA 0.945 55.774 54.840 -0.019 0.000 0.749 20 L CB -0.332 41.756 42.059 0.048 0.000 0.901 20 L HN 0.378 nan 8.230 nan 0.000 0.433 21 M N -0.545 119.084 119.600 0.049 0.000 2.159 21 M HA -0.202 4.276 4.480 -0.003 0.000 0.263 21 M C 2.325 178.698 176.300 0.122 0.000 1.063 21 M CA 1.697 57.064 55.300 0.112 0.000 1.110 21 M CB -0.514 32.141 32.600 0.091 0.000 1.374 21 M HN 0.272 nan 8.290 nan 0.000 0.411 22 C N -1.242 118.079 119.300 0.034 0.000 2.386 22 C HA -0.178 4.281 4.460 -0.003 0.000 0.279 22 C C 2.603 177.654 174.990 0.101 0.000 1.208 22 C CA 1.225 60.266 59.018 0.039 0.000 1.747 22 C CB -1.393 26.331 27.740 -0.027 0.000 2.046 22 C HN 0.487 nan 8.230 nan 0.000 0.453 23 V N 1.312 121.247 119.914 0.036 0.000 2.250 23 V HA -0.282 3.837 4.120 -0.003 0.000 0.250 23 V C 2.339 178.495 176.094 0.104 0.000 1.060 23 V CA 2.394 64.712 62.300 0.029 0.000 1.030 23 V CB -1.150 30.634 31.823 -0.066 0.000 0.643 23 V HN 0.547 nan 8.190 nan 0.000 0.445 24 L N -0.344 120.955 121.223 0.128 0.000 1.971 24 L HA -0.223 4.115 4.340 -0.003 0.000 0.215 24 L C 2.215 179.240 176.870 0.259 0.000 1.072 24 L CA 2.305 57.257 54.840 0.186 0.000 0.758 24 L CB -0.889 41.287 42.059 0.195 0.000 0.889 24 L HN 0.293 nan 8.230 nan 0.000 0.433 25 F N 0.359 120.403 119.950 0.157 0.000 2.126 25 F HA -0.117 4.408 4.527 -0.003 0.000 0.299 25 F C 2.205 178.119 175.800 0.191 0.000 1.096 25 F CA 1.796 59.907 58.000 0.185 0.000 1.255 25 F CB -0.879 38.238 39.000 0.195 0.000 0.997 25 F HN 0.196 nan 8.300 nan 0.000 0.479 26 G N -0.347 108.632 108.800 0.298 0.000 2.418 26 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.217 26 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.217 26 G C 1.684 176.671 174.900 0.145 0.000 1.158 26 G CA 0.893 46.125 45.100 0.221 0.000 0.771 26 G HN 0.203 nan 8.290 nan 0.000 0.545 27 K N -0.150 120.341 120.400 0.151 0.000 2.026 27 K HA 0.020 4.338 4.320 -0.003 0.000 0.208 27 K C 2.295 178.988 176.600 0.155 0.000 1.048 27 K CA 0.673 57.073 56.287 0.188 0.000 0.929 27 K CB -0.795 31.858 32.500 0.255 0.000 0.713 27 K HN 0.292 nan 8.250 nan 0.000 0.439 28 L N 0.485 121.753 121.223 0.075 0.000 2.042 28 L HA -0.211 4.128 4.340 -0.003 0.000 0.210 28 L C 2.208 178.836 176.870 -0.403 0.000 1.076 28 L CA 2.089 56.734 54.840 -0.325 0.000 0.749 28 L CB -0.912 40.952 42.059 -0.325 0.000 0.893 28 L HN 0.417 nan 8.230 nan 0.000 0.432 29 H N -0.300 118.519 119.070 -0.418 0.000 2.290 29 H HA -0.205 4.349 4.556 -0.003 0.000 0.298 29 H C 2.154 177.260 175.328 -0.369 0.000 1.087 29 H CA 2.489 58.241 56.048 -0.493 0.000 1.291 29 H CB -0.283 29.151 29.762 -0.547 0.000 1.369 29 H HN 0.560 nan 8.280 nan 0.000 0.492 30 Q N -0.480 119.070 119.800 -0.415 0.000 2.234 30 Q HA -0.113 4.226 4.340 -0.003 0.000 0.206 30 Q C 2.353 178.155 176.000 -0.331 0.000 0.980 30 Q CA 1.195 56.773 55.803 -0.376 0.000 0.869 30 Q CB -0.065 28.598 28.738 -0.126 0.000 0.912 30 Q HN 0.647 nan 8.270 nan 0.000 0.436 31 A N 0.252 122.865 122.820 -0.345 0.000 2.030 31 A HA 0.029 4.348 4.320 -0.003 0.000 0.215 31 A C 1.921 179.251 177.584 -0.423 0.000 1.164 31 A CA 0.330 52.135 52.037 -0.387 0.000 0.697 31 A CB -0.143 18.471 19.000 -0.644 0.000 0.827 31 A HN 0.240 nan 8.150 nan 0.000 0.457 32 L N 0.153 121.103 121.223 -0.456 0.000 2.156 32 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 32 L C 2.420 179.114 176.870 -0.293 0.000 1.095 32 L CA 1.241 55.863 54.840 -0.363 0.000 0.770 32 L CB -0.282 41.574 42.059 -0.337 0.000 0.914 32 L HN 0.422 nan 8.230 nan 0.000 0.439 33 V N -3.856 115.839 119.914 -0.365 0.000 3.217 33 V HA 0.066 4.184 4.120 -0.003 0.000 0.264 33 V C 2.159 178.134 176.094 -0.199 0.000 1.135 33 V CA 1.211 63.342 62.300 -0.280 0.000 1.142 33 V CB -0.582 31.027 31.823 -0.357 0.000 0.754 33 V HN 0.262 nan 8.190 nan 0.000 0.484 34 A N -0.769 121.927 122.820 -0.207 0.000 1.901 34 A HA 0.052 4.370 4.320 -0.003 0.000 0.210 34 A C 2.234 179.742 177.584 -0.127 0.000 1.208 34 A CA 0.876 52.825 52.037 -0.146 0.000 0.644 34 A CB -0.373 18.544 19.000 -0.139 0.000 0.863 34 A HN 0.443 nan 8.150 nan 0.000 0.454 35 Q N -0.498 119.207 119.800 -0.158 0.000 2.119 35 Q HA 0.115 4.453 4.340 -0.003 0.000 0.201 35 Q C 1.249 177.192 176.000 -0.094 0.000 0.972 35 Q CA 1.043 56.769 55.803 -0.128 0.000 0.847 35 Q CB -0.517 28.121 28.738 -0.165 0.000 0.903 35 Q HN 0.822 nan 8.270 nan 0.000 0.433 36 G N -0.549 108.189 108.800 -0.102 0.000 2.796 36 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.226 36 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.226 36 G C 0.196 175.069 174.900 -0.044 0.000 1.381 36 G CA -0.121 44.938 45.100 -0.068 0.000 0.867 36 G HN 0.871 nan 8.290 nan 0.000 0.552 37 G N -1.070 107.719 108.800 -0.018 0.000 2.795 37 G HA2 0.391 4.350 3.960 -0.003 0.000 0.664 37 G HA3 0.391 4.350 3.960 -0.003 0.000 0.664 37 G C 0.048 174.970 174.900 0.037 0.000 1.381 37 G CA 0.724 45.830 45.100 0.009 0.000 0.853 37 G HN 2.475 nan 8.290 nan 0.000 0.545 38 D N -1.273 119.171 120.400 0.074 0.000 2.837 38 D HA 0.189 4.828 4.640 -0.003 0.000 0.340 38 D C 0.924 177.381 176.300 0.262 0.000 1.451 38 D CA -0.428 53.654 54.000 0.136 0.000 0.798 38 D CB 0.162 41.003 40.800 0.069 0.000 1.169 38 D HN 0.560 nan 8.370 nan 0.000 0.449 39 R N 0.334 120.981 120.500 0.244 0.000 2.543 39 R HA 0.292 4.631 4.340 -0.003 0.000 0.323 39 R C 0.054 176.492 176.300 0.230 0.000 1.002 39 R CA -0.331 55.953 56.100 0.306 0.000 1.106 39 R CB 0.978 31.380 30.300 0.169 0.000 1.280 39 R HN 0.102 nan 8.270 nan 0.000 0.549 40 I N 1.367 122.012 120.570 0.125 0.000 2.330 40 I HA 0.336 4.505 4.170 -0.003 0.000 0.286 40 I C 0.847 176.728 176.117 -0.392 0.000 1.025 40 I CA -0.561 60.686 61.300 -0.087 0.000 1.197 40 I CB 0.702 38.645 38.000 -0.095 0.000 1.358 40 I HN 0.068 nan 8.210 nan 0.000 0.467 41 G N 5.005 113.437 108.800 -0.613 0.000 2.543 41 G HA2 0.622 4.580 3.960 -0.003 0.000 0.290 41 G HA3 0.622 4.580 3.960 -0.003 0.000 0.290 41 G C -0.792 173.954 174.900 -0.256 0.000 1.310 41 G CA -0.415 44.129 45.100 -0.927 0.000 1.025 41 G HN 0.366 nan 8.290 nan 0.000 0.502 42 V N -0.319 119.519 119.914 -0.127 0.000 2.950 42 V HA 0.593 4.711 4.120 -0.003 0.000 0.295 42 V C -0.443 175.701 176.094 0.083 0.000 1.297 42 V CA -0.328 62.005 62.300 0.055 0.000 0.962 42 V CB 1.999 33.841 31.823 0.031 0.000 1.081 42 V HN 1.382 nan 8.190 nan 0.000 0.432 43 S N 3.783 119.544 115.700 0.102 0.000 2.618 43 S HA 0.862 5.330 4.470 -0.003 0.000 0.277 43 S C -1.417 173.171 174.600 -0.020 0.000 1.138 43 S CA -0.638 57.719 58.200 0.263 0.000 0.844 43 S CB 2.159 65.680 63.200 0.536 0.000 1.127 43 S HN 0.396 nan 8.310 nan 0.000 0.474 44 F N 1.229 121.522 119.950 0.573 0.000 2.443 44 F HA 0.458 4.984 4.527 -0.001 0.000 0.369 44 F C -2.118 173.817 175.800 0.224 0.000 1.090 44 F CA -1.977 56.210 58.000 0.312 0.000 1.129 44 F CB 1.691 40.865 39.000 0.289 0.000 1.367 44 F HN 0.379 nan 8.300 nan 0.000 0.465 45 P HA -0.173 nan 4.420 nan 0.000 0.216 45 P C 0.732 177.976 177.300 -0.092 0.000 1.153 45 P CA 1.462 64.351 63.100 -0.352 0.000 0.858 45 P CB 0.288 31.751 31.700 -0.395 0.000 0.789 46 D N -0.887 119.543 120.400 0.050 0.000 2.344 46 D HA 0.046 4.684 4.640 -0.003 0.000 0.242 46 D C 0.463 176.828 176.300 0.109 0.000 1.159 46 D CA -0.145 53.895 54.000 0.067 0.000 0.859 46 D CB -0.761 40.075 40.800 0.060 0.000 0.925 46 D HN 0.087 nan 8.370 nan 0.000 0.510 47 L N 1.484 122.815 121.223 0.179 0.000 2.559 47 L HA 0.014 4.352 4.340 -0.003 0.000 0.274 47 L C 0.059 176.962 176.870 0.055 0.000 1.205 47 L CA 0.452 55.346 54.840 0.090 0.000 0.907 47 L CB 0.497 42.528 42.059 -0.046 0.000 1.153 47 L HN -0.197 nan 8.230 nan 0.000 0.490 48 D N 4.541 124.948 120.400 0.012 0.000 2.454 48 D HA 0.103 4.741 4.640 -0.003 0.000 0.225 48 D C 0.552 176.849 176.300 -0.006 0.000 1.081 48 D CA -0.164 53.842 54.000 0.009 0.000 0.864 48 D CB 0.793 41.595 40.800 0.003 0.000 1.040 48 D HN 0.699 nan 8.370 nan 0.000 0.517 49 E N 1.284 121.481 120.200 -0.006 0.000 2.409 49 E HA -0.113 4.235 4.350 -0.003 0.000 0.198 49 E C 1.437 178.037 176.600 0.000 0.000 1.024 49 E CA 0.543 56.936 56.400 -0.012 0.000 0.861 49 E CB 0.384 30.070 29.700 -0.023 0.000 0.788 49 E HN 0.488 nan 8.360 nan 0.000 0.521 50 S N 0.733 116.435 115.700 0.004 0.000 2.433 50 S HA 0.031 4.499 4.470 -0.003 0.000 0.216 50 S C 1.840 176.445 174.600 0.008 0.000 1.031 50 S CA -0.214 57.991 58.200 0.008 0.000 0.931 50 S CB -0.178 63.028 63.200 0.010 0.000 0.875 50 S HN 0.047 nan 8.310 nan 0.000 0.553 51 R N 1.591 122.093 120.500 0.003 0.000 2.357 51 R HA 0.164 4.502 4.340 -0.003 0.000 0.202 51 R C 0.799 177.094 176.300 -0.008 0.000 1.047 51 R CA 0.669 56.768 56.100 -0.001 0.000 1.034 51 R CB -0.407 29.889 30.300 -0.007 0.000 0.875 51 R HN 0.580 nan 8.270 nan 0.000 0.473 52 S N 0.251 115.947 115.700 -0.007 0.000 3.561 52 S HA -0.189 4.280 4.470 -0.003 0.000 0.318 52 S C -0.329 174.226 174.600 -0.074 0.000 1.181 52 S CA 0.709 58.904 58.200 -0.008 0.000 0.916 52 S CB -0.716 62.508 63.200 0.040 0.000 0.966 52 S HN 0.432 nan 8.310 nan 0.000 0.550 53 R N 0.004 120.453 120.500 -0.085 0.000 2.460 53 R HA 0.488 4.827 4.340 -0.003 0.000 0.303 53 R C 0.966 177.181 176.300 -0.142 0.000 0.968 53 R CA -0.885 55.133 56.100 -0.137 0.000 0.889 53 R CB 0.557 30.799 30.300 -0.096 0.000 1.123 53 R HN 0.160 nan 8.270 nan 0.000 0.455 54 L N 1.616 122.697 121.223 -0.237 0.000 2.141 54 L HA 0.031 4.369 4.340 -0.003 0.000 0.209 54 L C 1.118 177.952 176.870 -0.059 0.000 1.094 54 L CA 2.076 56.730 54.840 -0.310 0.000 0.763 54 L CB -0.689 40.963 42.059 -0.678 0.000 0.908 54 L HN 1.054 nan 8.230 nan 0.000 0.437 55 G N -0.543 108.240 108.800 -0.028 0.000 2.466 55 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.316 55 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.316 55 G C 0.125 175.074 174.900 0.082 0.000 1.270 55 G CA -0.029 45.101 45.100 0.050 0.000 0.982 55 G HN 0.354 nan 8.290 nan 0.000 0.506 56 E N -0.842 119.416 120.200 0.096 0.000 2.624 56 E HA 0.464 4.812 4.350 -0.003 0.000 0.210 56 E C 0.740 177.414 176.600 0.124 0.000 0.997 56 E CA -0.351 56.109 56.400 0.100 0.000 0.999 56 E CB 0.952 30.692 29.700 0.068 0.000 1.040 56 E HN 0.500 nan 8.360 nan 0.000 0.469 57 R N 1.106 121.702 120.500 0.159 0.000 2.574 57 R HA 0.437 4.775 4.340 -0.003 0.000 0.288 57 R C -1.982 174.398 176.300 0.133 0.000 1.004 57 R CA -0.921 55.253 56.100 0.123 0.000 0.895 57 R CB 1.553 31.889 30.300 0.060 0.000 1.191 57 R HN 0.149 nan 8.270 nan 0.000 0.444 58 L N 4.313 125.562 121.223 0.044 0.000 2.318 58 L HA 0.497 4.835 4.340 -0.003 0.000 0.277 58 L C -0.682 176.113 176.870 -0.125 0.000 1.008 58 L CA -0.324 54.434 54.840 -0.137 0.000 0.846 58 L CB 1.137 43.170 42.059 -0.043 0.000 1.220 58 L HN 0.562 nan 8.230 nan 0.000 0.423 59 R N 5.361 125.750 120.500 -0.184 0.000 2.265 59 R HA 0.516 4.855 4.340 -0.003 0.000 0.314 59 R C -1.021 175.175 176.300 -0.172 0.000 1.053 59 R CA -0.286 55.718 56.100 -0.160 0.000 0.931 59 R CB 0.484 30.621 30.300 -0.273 0.000 1.024 59 R HN 0.740 nan 8.270 nan 0.000 0.457 60 I N 5.733 126.225 120.570 -0.130 0.000 2.328 60 I HA 0.221 4.390 4.170 -0.003 0.000 0.287 60 I C 0.109 176.168 176.117 -0.096 0.000 1.012 60 I CA -0.625 60.627 61.300 -0.080 0.000 1.195 60 I CB 0.946 38.926 38.000 -0.033 0.000 1.350 60 I HN 0.541 nan 8.210 nan 0.000 0.464 61 H N 5.547 124.621 119.070 0.007 0.000 2.472 61 H HA 0.830 5.385 4.556 -0.002 0.000 0.335 61 H C -0.177 175.163 175.328 0.020 0.000 1.136 61 H CA -0.620 55.465 56.048 0.062 0.000 1.264 61 H CB 2.060 31.834 29.762 0.019 0.000 1.486 61 H HN 0.749 nan 8.280 nan 0.000 0.517 62 A N 1.525 124.472 122.820 0.212 0.000 2.452 62 A HA 0.322 4.641 4.320 -0.003 0.000 0.294 62 A C -0.574 177.135 177.584 0.209 0.000 1.010 62 A CA -0.494 51.637 52.037 0.157 0.000 0.613 62 A CB 0.302 19.347 19.000 0.075 0.000 1.363 62 A HN 0.682 nan 8.150 nan 0.000 0.463 63 S N 0.185 115.986 115.700 0.169 0.000 2.632 63 S HA 0.610 5.079 4.470 -0.003 0.000 0.267 63 S C 1.429 176.078 174.600 0.082 0.000 1.276 63 S CA 0.233 58.551 58.200 0.197 0.000 0.998 63 S CB 1.295 64.582 63.200 0.144 0.000 0.953 63 S HN 2.274 nan 8.310 nan 0.000 0.547 64 A N 1.000 123.814 122.820 -0.010 0.000 1.917 64 A HA -0.163 4.156 4.320 -0.003 0.000 0.219 64 A C 1.680 179.156 177.584 -0.179 0.000 1.182 64 A CA 2.102 53.886 52.037 -0.421 0.000 0.633 64 A CB -1.154 17.582 19.000 -0.440 0.000 0.819 64 A HN 0.867 nan 8.150 nan 0.000 0.448 65 D N -0.033 120.326 120.400 -0.067 0.000 2.110 65 D HA -0.075 4.563 4.640 -0.003 0.000 0.202 65 D C 1.477 177.762 176.300 -0.026 0.000 0.975 65 D CA 1.288 55.266 54.000 -0.038 0.000 0.839 65 D CB -0.594 40.200 40.800 -0.010 0.000 0.996 65 D HN 0.352 nan 8.370 nan 0.000 0.464 66 D N 0.331 120.728 120.400 -0.005 0.000 2.133 66 D HA -0.137 4.502 4.640 -0.003 0.000 0.195 66 D C 2.118 178.407 176.300 -0.019 0.000 0.997 66 D CA 0.463 54.460 54.000 -0.004 0.000 0.840 66 D CB -0.328 40.485 40.800 0.021 0.000 0.947 66 D HN 0.094 nan 8.370 nan 0.000 0.452 67 L N 0.809 122.023 121.223 -0.014 0.000 2.056 67 L HA -0.050 4.288 4.340 -0.003 0.000 0.207 67 L C 2.194 179.052 176.870 -0.020 0.000 1.078 67 L CA 1.518 56.349 54.840 -0.015 0.000 0.749 67 L CB -0.357 41.702 42.059 -0.000 0.000 0.901 67 L HN -0.144 nan 8.230 nan 0.000 0.433 68 R N -0.918 119.557 120.500 -0.042 0.000 2.189 68 R HA -0.070 4.269 4.340 -0.003 0.000 0.223 68 R C 1.952 178.249 176.300 -0.006 0.000 1.092 68 R CA 1.042 57.123 56.100 -0.031 0.000 0.989 68 R CB -0.112 30.155 30.300 -0.054 0.000 0.876 68 R HN 0.502 nan 8.270 nan 0.000 0.457 69 A N 0.471 123.284 122.820 -0.011 0.000 1.935 69 A HA 0.033 4.352 4.320 -0.003 0.000 0.214 69 A C 1.942 179.527 177.584 0.001 0.000 1.178 69 A CA 0.343 52.376 52.037 -0.007 0.000 0.640 69 A CB -0.191 18.797 19.000 -0.020 0.000 0.825 69 A HN 0.236 nan 8.150 nan 0.000 0.447 70 L N -0.186 121.026 121.223 -0.018 0.000 1.932 70 L HA -0.206 4.133 4.340 -0.003 0.000 0.217 70 L C 2.298 179.276 176.870 0.179 0.000 1.077 70 L CA 1.657 56.469 54.840 -0.047 0.000 0.765 70 L CB -0.961 41.022 42.059 -0.127 0.000 0.888 70 L HN 0.503 nan 8.230 nan 0.000 0.433 71 L N -0.846 120.536 121.223 0.266 0.000 2.551 71 L HA -0.025 4.313 4.340 -0.003 0.000 0.230 71 L C 2.110 179.107 176.870 0.211 0.000 1.163 71 L CA 1.515 56.578 54.840 0.372 0.000 0.826 71 L CB -1.726 40.427 42.059 0.156 0.000 0.943 71 L HN 0.161 nan 8.230 nan 0.000 0.452 72 A N -0.684 122.230 122.820 0.157 0.000 2.238 72 A HA 0.158 4.477 4.320 -0.003 0.000 0.208 72 A C 1.286 178.938 177.584 0.114 0.000 1.177 72 A CA -0.010 52.085 52.037 0.096 0.000 0.804 72 A CB -0.311 18.722 19.000 0.055 0.000 0.823 72 A HN 0.416 nan 8.150 nan 0.000 0.482 73 R N -0.322 120.308 120.500 0.217 0.000 2.674 73 R HA 0.389 4.727 4.340 -0.003 0.000 0.266 73 R C -2.536 173.894 176.300 0.218 0.000 1.016 73 R CA -1.922 54.317 56.100 0.232 0.000 1.062 73 R CB 0.398 30.858 30.300 0.266 0.000 1.142 73 R HN -0.071 nan 8.270 nan 0.000 0.517 74 P HA 0.061 nan 4.420 nan 0.000 0.220 74 P C 0.172 177.519 177.300 0.079 0.000 1.793 74 P CA -0.117 63.013 63.100 0.050 0.000 0.917 74 P CB -0.297 31.427 31.700 0.041 0.000 1.755 75 W N -0.679 120.598 121.300 -0.037 0.000 3.197 75 W HA 0.250 4.907 4.660 -0.005 0.000 0.274 75 W C -0.252 176.244 176.519 -0.037 0.000 1.297 75 W CA -0.071 57.246 57.345 -0.048 0.000 1.662 75 W CB -0.716 28.699 29.460 -0.076 0.000 1.106 75 W HN -0.044 nan 8.180 nan 0.000 0.663 76 L N 0.874 121.767 121.223 -0.550 0.000 2.857 76 L HA 0.173 4.511 4.340 -0.003 0.000 0.249 76 L C 2.005 178.757 176.870 -0.198 0.000 1.172 76 L CA -0.057 54.478 54.840 -0.508 0.000 0.980 76 L CB 0.067 41.628 42.059 -0.831 0.000 1.299 76 L HN -0.140 nan 8.230 nan 0.000 0.535 77 E N 1.075 121.205 120.200 -0.115 0.000 2.049 77 E HA -0.205 4.143 4.350 -0.003 0.000 0.198 77 E C 2.128 178.723 176.600 -0.008 0.000 1.007 77 E CA 1.558 57.933 56.400 -0.042 0.000 0.809 77 E CB -0.100 29.591 29.700 -0.014 0.000 0.749 77 E HN 0.574 nan 8.360 nan 0.000 0.450 78 G N 1.113 109.913 108.800 0.001 0.000 2.442 78 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.219 78 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.219 78 G C 1.145 176.083 174.900 0.063 0.000 1.141 78 G CA 1.055 46.170 45.100 0.026 0.000 0.763 78 G HN 0.158 nan 8.290 nan 0.000 0.554 79 L N -2.330 118.925 121.223 0.054 0.000 3.289 79 L HA 0.571 4.909 4.340 -0.003 0.000 0.291 79 L C 1.399 178.351 176.870 0.136 0.000 1.279 79 L CA -0.758 54.164 54.840 0.137 0.000 1.025 79 L CB -0.034 42.067 42.059 0.069 0.000 1.413 79 L HN -0.084 nan 8.230 nan 0.000 0.593 80 R N 0.615 121.163 120.500 0.081 0.000 2.189 80 R HA -0.044 4.295 4.340 -0.003 0.000 0.223 80 R C 0.817 177.148 176.300 0.053 0.000 1.092 80 R CA 1.300 57.459 56.100 0.098 0.000 0.989 80 R CB 0.133 30.464 30.300 0.051 0.000 0.876 80 R HN 0.486 nan 8.270 nan 0.000 0.457 81 D N -1.189 119.234 120.400 0.038 0.000 2.349 81 D HA -0.053 4.585 4.640 -0.003 0.000 0.215 81 D C 0.830 177.056 176.300 -0.122 0.000 1.016 81 D CA 0.707 54.674 54.000 -0.054 0.000 0.870 81 D CB 0.272 41.026 40.800 -0.078 0.000 0.917 81 D HN 0.396 nan 8.370 nan 0.000 0.524 82 H N -0.261 118.834 119.070 0.042 0.000 2.652 82 H HA 0.269 4.823 4.556 -0.003 0.000 0.274 82 H C 0.185 175.557 175.328 0.072 0.000 1.021 82 H CA 0.196 56.281 56.048 0.062 0.000 1.187 82 H CB 1.516 31.322 29.762 0.074 0.000 1.505 82 H HN 0.016 nan 8.280 nan 0.000 0.530 83 L N 1.964 123.290 121.223 0.172 0.000 2.409 83 L HA 0.250 4.588 4.340 -0.003 0.000 0.272 83 L C -0.382 176.559 176.870 0.118 0.000 0.980 83 L CA -1.106 53.862 54.840 0.213 0.000 0.826 83 L CB 2.318 44.573 42.059 0.327 0.000 1.268 83 L HN 0.006 nan 8.230 nan 0.000 0.407 84 Q N 3.934 123.790 119.800 0.093 0.000 2.314 84 Q HA 0.683 5.022 4.340 -0.003 0.000 0.259 84 Q C -1.401 174.641 176.000 0.070 0.000 0.951 84 Q CA -0.234 55.536 55.803 -0.054 0.000 0.909 84 Q CB 1.283 30.000 28.738 -0.035 0.000 1.236 84 Q HN 0.425 nan 8.270 nan 0.000 0.444 85 F N 0.513 120.445 119.950 -0.030 0.000 2.596 85 F HA 0.874 5.398 4.527 -0.005 0.000 0.311 85 F C 0.154 175.930 175.800 -0.040 0.000 1.116 85 F CA -0.920 57.060 58.000 -0.033 0.000 0.957 85 F CB 0.872 39.849 39.000 -0.039 0.000 1.250 85 F HN 0.617 nan 8.300 nan 0.000 0.444 86 G N 1.385 110.257 108.800 0.121 0.000 2.546 86 G HA2 0.470 4.429 3.960 -0.003 0.000 0.239 86 G HA3 0.470 4.429 3.960 -0.003 0.000 0.239 86 G C -0.722 174.226 174.900 0.080 0.000 1.476 86 G CA -0.511 44.614 45.100 0.041 0.000 1.064 86 G HN 0.920 nan 8.290 nan 0.000 0.561 87 E N -0.300 119.910 120.200 0.017 0.000 2.312 87 E HA 0.509 4.858 4.350 -0.003 0.000 0.259 87 E C -2.720 173.852 176.600 -0.046 0.000 1.122 87 E CA -1.665 54.739 56.400 0.006 0.000 0.922 87 E CB 0.586 30.281 29.700 -0.009 0.000 1.109 87 E HN 0.130 nan 8.360 nan 0.000 0.442 88 P HA 0.283 nan 4.420 nan 0.000 0.286 88 P C -1.301 175.954 177.300 -0.076 0.000 1.269 88 P CA -0.240 62.803 63.100 -0.095 0.000 0.787 88 P CB 1.464 33.139 31.700 -0.041 0.000 0.920 89 A N 2.750 125.453 122.820 -0.196 0.000 2.414 89 A HA 0.712 5.030 4.320 -0.003 0.000 0.278 89 A C -0.800 176.792 177.584 0.014 0.000 1.228 89 A CA -0.657 51.330 52.037 -0.084 0.000 0.857 89 A CB 0.866 19.785 19.000 -0.135 0.000 1.389 89 A HN 0.315 nan 8.150 nan 0.000 0.452 90 V N 1.074 121.000 119.914 0.019 0.000 2.481 90 V HA 0.417 4.536 4.120 -0.003 0.000 0.286 90 V C 0.461 176.605 176.094 0.083 0.000 1.042 90 V CA -0.352 61.911 62.300 -0.060 0.000 0.928 90 V CB 1.290 33.028 31.823 -0.142 0.000 0.986 90 V HN 1.016 nan 8.190 nan 0.000 0.462 91 V N 5.123 125.085 119.914 0.080 0.000 2.740 91 V HA 0.375 4.494 4.120 -0.003 0.000 0.303 91 V C -1.716 174.206 176.094 -0.287 0.000 1.054 91 V CA -0.908 61.276 62.300 -0.193 0.000 1.106 91 V CB 0.395 32.103 31.823 -0.191 0.000 0.957 91 V HN 0.825 nan 8.190 nan 0.000 0.486 92 P HA 0.441 nan 4.420 nan 0.000 0.276 92 P C -1.215 175.909 177.300 -0.293 0.000 1.252 92 P CA 0.136 62.983 63.100 -0.422 0.000 0.802 92 P CB 0.670 32.089 31.700 -0.468 0.000 1.035 93 H N -2.199 116.767 119.070 -0.172 0.000 3.016 93 H HA 0.649 5.205 4.556 0.000 0.000 0.362 93 H C -2.458 172.832 175.328 -0.062 0.000 1.233 93 H CA -1.843 54.143 56.048 -0.104 0.000 1.124 93 H CB -0.765 28.965 29.762 -0.054 0.000 1.850 93 H HN 0.243 nan 8.280 nan 0.000 0.549 94 P HA 0.239 nan 4.420 nan 0.000 0.275 94 P C -0.706 176.619 177.300 0.042 0.000 1.227 94 P CA -0.349 62.828 63.100 0.130 0.000 0.781 94 P CB 1.355 33.119 31.700 0.106 0.000 0.906 95 T N 1.736 116.298 114.554 0.014 0.000 2.841 95 T HA 0.485 4.833 4.350 -0.003 0.000 0.285 95 T C -2.738 171.878 174.700 -0.139 0.000 0.991 95 T CA -2.165 59.883 62.100 -0.086 0.000 0.966 95 T CB 0.944 69.692 68.868 -0.199 0.000 0.962 95 T HN 0.123 nan 8.240 nan 0.000 0.438 96 P HA 0.255 nan 4.420 nan 0.000 0.269 96 P C -1.271 176.022 177.300 -0.011 0.000 1.217 96 P CA -0.058 63.106 63.100 0.106 0.000 0.783 96 P CB 0.225 32.047 31.700 0.203 0.000 0.898 97 Y N 0.255 120.689 120.300 0.223 0.000 2.485 97 Y HA 0.624 5.173 4.550 -0.002 0.000 0.345 97 Y C 0.963 177.093 175.900 0.383 0.000 0.998 97 Y CA -0.440 57.837 58.100 0.295 0.000 1.059 97 Y CB 2.186 40.765 38.460 0.198 0.000 1.234 97 Y HN 0.320 nan 8.280 nan 0.000 0.461 98 R N 0.438 121.304 120.500 0.609 0.000 2.752 98 R HA 0.562 4.901 4.340 -0.003 0.000 0.271 98 R C -1.883 174.476 176.300 0.097 0.000 1.026 98 R CA -1.213 55.127 56.100 0.401 0.000 0.901 98 R CB 1.614 31.982 30.300 0.114 0.000 1.243 98 R HN 0.655 nan 8.270 nan 0.000 0.463 99 Q N 0.823 120.494 119.800 -0.215 0.000 2.271 99 Q HA 0.419 4.757 4.340 -0.003 0.000 0.258 99 Q C -0.953 174.926 176.000 -0.201 0.000 0.936 99 Q CA -0.997 54.572 55.803 -0.391 0.000 0.909 99 Q CB 2.702 31.072 28.738 -0.613 0.000 1.253 99 Q HN 0.374 nan 8.270 nan 0.000 0.440 100 V N 2.813 122.639 119.914 -0.147 0.000 2.259 100 V HA 0.275 4.394 4.120 -0.003 0.000 0.267 100 V C -0.314 175.733 176.094 -0.078 0.000 1.051 100 V CA -0.413 61.765 62.300 -0.203 0.000 0.830 100 V CB 0.279 32.014 31.823 -0.148 0.000 1.080 100 V HN 0.795 nan 8.190 nan 0.000 0.467 101 S N 3.939 119.582 115.700 -0.095 0.000 2.600 101 S HA 0.750 5.218 4.470 -0.003 0.000 0.300 101 S C -0.380 174.212 174.600 -0.013 0.000 1.087 101 S CA -1.000 57.184 58.200 -0.026 0.000 0.965 101 S CB 2.245 65.417 63.200 -0.048 0.000 1.089 101 S HN 0.646 nan 8.310 nan 0.000 0.496 102 R N 0.356 120.868 120.500 0.020 0.000 2.582 102 R HA 0.598 4.937 4.340 -0.003 0.000 0.271 102 R C -1.375 174.941 176.300 0.026 0.000 1.078 102 R CA -0.332 55.785 56.100 0.029 0.000 1.127 102 R CB 0.365 30.684 30.300 0.032 0.000 1.038 102 R HN 0.596 nan 8.270 nan 0.000 0.500 103 V N 3.601 123.548 119.914 0.056 0.000 2.686 103 V HA 0.292 4.411 4.120 -0.003 0.000 0.306 103 V C -1.057 175.030 176.094 -0.012 0.000 1.065 103 V CA -0.799 61.507 62.300 0.010 0.000 0.894 103 V CB 1.948 33.764 31.823 -0.013 0.000 1.004 103 V HN 0.825 nan 8.190 nan 0.000 0.424 104 Q N 2.822 122.586 119.800 -0.061 0.000 2.304 104 Q HA 0.823 5.161 4.340 -0.003 0.000 0.270 104 Q C -0.488 175.428 176.000 -0.140 0.000 1.035 104 Q CA -0.549 55.193 55.803 -0.102 0.000 0.781 104 Q CB 2.870 31.591 28.738 -0.030 0.000 1.261 104 Q HN 0.892 nan 8.270 nan 0.000 0.444 105 A N 2.413 125.106 122.820 -0.211 0.000 2.248 105 A HA 0.660 4.979 4.320 -0.003 0.000 0.316 105 A C -0.676 176.837 177.584 -0.118 0.000 1.101 105 A CA -0.799 51.138 52.037 -0.167 0.000 0.875 105 A CB 0.685 19.557 19.000 -0.212 0.000 1.207 105 A HN 0.529 nan 8.150 nan 0.000 0.504 106 K N 0.921 121.267 120.400 -0.091 0.000 2.248 106 K HA 0.643 4.961 4.320 -0.003 0.000 0.281 106 K C -0.549 176.012 176.600 -0.065 0.000 1.054 106 K CA -0.049 56.199 56.287 -0.065 0.000 0.903 106 K CB 0.975 33.445 32.500 -0.050 0.000 1.077 106 K HN 0.511 nan 8.250 nan 0.000 0.474 107 S N 1.805 117.472 115.700 -0.054 0.000 2.703 107 S HA 0.285 4.753 4.470 -0.003 0.000 0.273 107 S C -1.359 173.223 174.600 -0.030 0.000 1.178 107 S CA -0.659 57.513 58.200 -0.046 0.000 0.838 107 S CB 0.701 63.866 63.200 -0.058 0.000 1.178 107 S HN 0.836 nan 8.310 nan 0.000 0.494 108 N N 1.209 119.895 118.700 -0.023 0.000 2.610 108 N HA -0.085 4.653 4.740 -0.003 0.000 0.271 108 N C -1.931 173.570 175.510 -0.014 0.000 1.146 108 N CA 0.817 53.858 53.050 -0.015 0.000 0.711 108 N CB -0.120 38.362 38.487 -0.008 0.000 0.883 108 N HN 0.360 nan 8.380 nan 0.000 0.548 109 P HA -0.154 nan 4.420 nan 0.000 0.219 109 P C 0.988 178.282 177.300 -0.010 0.000 1.146 109 P CA 1.133 64.224 63.100 -0.015 0.000 0.808 109 P CB 0.180 31.870 31.700 -0.016 0.000 0.779 110 E N -0.092 120.103 120.200 -0.008 0.000 2.187 110 E HA -0.231 4.117 4.350 -0.003 0.000 0.199 110 E C 2.324 178.922 176.600 -0.003 0.000 1.004 110 E CA 1.005 57.402 56.400 -0.004 0.000 0.813 110 E CB -0.292 29.406 29.700 -0.003 0.000 0.736 110 E HN 0.289 nan 8.360 nan 0.000 0.468 111 R N 0.688 121.185 120.500 -0.005 0.000 2.055 111 R HA -0.092 4.246 4.340 -0.003 0.000 0.226 111 R C 2.356 178.653 176.300 -0.004 0.000 1.135 111 R CA 0.687 56.784 56.100 -0.005 0.000 0.959 111 R CB -0.154 30.142 30.300 -0.008 0.000 0.854 111 R HN 0.031 nan 8.270 nan 0.000 0.431 112 L N 0.966 122.184 121.223 -0.007 0.000 2.042 112 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 112 L C 2.679 179.550 176.870 0.001 0.000 1.076 112 L CA 1.877 56.714 54.840 -0.005 0.000 0.749 112 L CB -0.405 41.647 42.059 -0.012 0.000 0.893 112 L HN 0.157 nan 8.230 nan 0.000 0.432 113 R N -0.848 119.651 120.500 -0.001 0.000 2.075 113 R HA -0.080 4.259 4.340 -0.003 0.000 0.232 113 R C 2.423 178.729 176.300 0.011 0.000 1.126 113 R CA 1.014 57.116 56.100 0.002 0.000 0.963 113 R CB -0.340 29.958 30.300 -0.003 0.000 0.858 113 R HN 0.299 nan 8.270 nan 0.000 0.435 114 R N 0.405 120.910 120.500 0.008 0.000 2.091 114 R HA -0.184 4.154 4.340 -0.003 0.000 0.238 114 R C 2.413 178.723 176.300 0.016 0.000 1.136 114 R CA 1.835 57.941 56.100 0.010 0.000 0.959 114 R CB -0.319 29.983 30.300 0.004 0.000 0.856 114 R HN 0.206 nan 8.270 nan 0.000 0.437 115 R N 0.883 121.393 120.500 0.016 0.000 2.092 115 R HA -0.127 4.211 4.340 -0.003 0.000 0.231 115 R C 2.175 178.506 176.300 0.052 0.000 1.119 115 R CA 1.157 57.270 56.100 0.022 0.000 0.970 115 R CB -0.368 29.941 30.300 0.015 0.000 0.864 115 R HN 0.130 nan 8.270 nan 0.000 0.440 116 L N 0.888 122.150 121.223 0.065 0.000 2.079 116 L HA -0.088 4.250 4.340 -0.003 0.000 0.210 116 L C 2.083 179.048 176.870 0.158 0.000 1.081 116 L CA 1.791 56.707 54.840 0.127 0.000 0.752 116 L CB -0.242 41.847 42.059 0.049 0.000 0.896 116 L HN 0.324 nan 8.230 nan 0.000 0.433 117 M N -1.411 118.237 119.600 0.079 0.000 2.200 117 M HA -0.135 4.343 4.480 -0.003 0.000 0.265 117 M C 2.288 178.619 176.300 0.051 0.000 1.066 117 M CA 1.387 56.726 55.300 0.065 0.000 1.127 117 M CB -0.314 32.306 32.600 0.034 0.000 1.379 117 M HN 0.137 nan 8.290 nan 0.000 0.420 118 R N 0.238 120.757 120.500 0.031 0.000 2.120 118 R HA -0.091 4.247 4.340 -0.003 0.000 0.234 118 R C 1.734 178.016 176.300 -0.030 0.000 1.123 118 R CA 1.129 57.230 56.100 0.002 0.000 0.975 118 R CB -0.256 30.042 30.300 -0.004 0.000 0.866 118 R HN 0.411 nan 8.270 nan 0.000 0.446 119 R N -0.629 119.848 120.500 -0.039 0.000 2.334 119 R HA 0.121 4.459 4.340 -0.003 0.000 0.216 119 R C 0.439 176.420 176.300 -0.531 0.000 0.905 119 R CA 0.318 56.286 56.100 -0.220 0.000 1.064 119 R CB 0.466 30.648 30.300 -0.197 0.000 1.046 119 R HN 0.343 nan 8.270 nan 0.000 0.508 120 H N -0.731 118.335 119.070 -0.007 0.000 3.394 120 H HA 0.089 4.644 4.556 -0.003 0.000 0.256 120 H C -0.547 174.778 175.328 -0.006 0.000 1.180 120 H CA -0.471 55.573 56.048 -0.006 0.000 1.064 120 H CB 0.555 30.313 29.762 -0.007 0.000 1.854 120 H HN 0.065 nan 8.280 nan 0.000 0.731 125 E N 0.487 120.686 120.200 -0.001 0.000 2.107 125 E HA 0.078 4.427 4.350 -0.003 0.000 0.191 125 E C 2.241 178.838 176.600 -0.005 0.000 0.982 125 E CA 2.751 59.150 56.400 -0.003 0.000 0.809 125 E CB -1.049 28.649 29.700 -0.002 0.000 0.756 125 E HN 1.051 nan 8.360 nan 0.000 0.459 126 E N 0.447 120.645 120.200 -0.004 0.000 2.028 126 E HA 0.216 4.564 4.350 -0.003 0.000 0.191 126 E C 2.567 179.160 176.600 -0.011 0.000 0.988 126 E CA 1.831 58.227 56.400 -0.007 0.000 0.799 126 E CB -1.018 28.680 29.700 -0.003 0.000 0.755 126 E HN 0.861 nan 8.360 nan 0.000 0.447 127 A N 0.918 123.734 122.820 -0.007 0.000 1.865 127 A HA 0.003 4.321 4.320 -0.003 0.000 0.217 127 A C 2.777 180.353 177.584 -0.012 0.000 1.191 127 A CA 3.538 55.570 52.037 -0.009 0.000 0.623 127 A CB -1.126 17.874 19.000 -0.001 0.000 0.826 127 A HN 0.789 nan 8.150 nan 0.000 0.444 128 R N -1.076 119.419 120.500 -0.009 0.000 2.133 128 R HA -0.200 4.139 4.340 -0.003 0.000 0.247 128 R C 2.463 178.755 176.300 -0.013 0.000 1.151 128 R CA 3.261 59.355 56.100 -0.010 0.000 0.971 128 R CB -1.886 28.410 30.300 -0.007 0.000 0.866 128 R HN 0.853 nan 8.270 nan 0.000 0.447 129 K N -0.184 120.208 120.400 -0.014 0.000 2.007 129 K HA 0.187 4.505 4.320 -0.003 0.000 0.206 129 K C 2.194 178.781 176.600 -0.022 0.000 1.047 129 K CA 1.582 57.859 56.287 -0.017 0.000 0.937 129 K CB -1.412 31.079 32.500 -0.016 0.000 0.718 129 K HN 1.037 nan 8.250 nan 0.000 0.438 140 D N 5.029 125.419 120.400 -0.017 0.000 2.422 140 D HA 0.732 5.371 4.640 -0.003 0.000 0.227 140 D C -0.509 175.843 176.300 0.086 0.000 1.190 140 D CA 0.476 54.508 54.000 0.053 0.000 0.905 140 D CB 1.008 41.829 40.800 0.036 0.000 1.034 140 D HN 0.450 nan 8.370 nan 0.000 0.507 141 L N 2.409 123.743 121.223 0.185 0.000 2.469 141 L HA 0.505 4.843 4.340 -0.003 0.000 0.256 141 L C -2.500 174.528 176.870 0.264 0.000 1.006 141 L CA -2.417 52.539 54.840 0.193 0.000 0.832 141 L CB 2.598 44.774 42.059 0.195 0.000 1.421 141 L HN 0.039 nan 8.230 nan 0.000 0.410 142 P HA 0.232 nan 4.420 nan 0.000 0.276 142 P C -1.382 175.880 177.300 -0.065 0.000 1.235 142 P CA 0.052 63.125 63.100 -0.046 0.000 0.772 142 P CB 0.196 31.809 31.700 -0.144 0.000 0.871 143 F N 1.539 121.333 119.950 -0.259 0.000 2.563 143 F HA 0.735 5.261 4.527 -0.002 0.000 0.316 143 F C -1.107 174.438 175.800 -0.424 0.000 1.076 143 F CA -1.648 56.085 58.000 -0.444 0.000 0.921 143 F CB 1.120 39.656 39.000 -0.774 0.000 1.209 143 F HN 0.114 nan 8.300 nan 0.000 0.462 144 V N 2.363 122.075 119.914 -0.338 0.000 2.435 144 V HA 0.625 4.743 4.120 -0.003 0.000 0.290 144 V C -0.389 175.564 176.094 -0.234 0.000 1.030 144 V CA -0.083 62.017 62.300 -0.333 0.000 0.881 144 V CB 1.769 33.327 31.823 -0.441 0.000 0.983 144 V HN 1.137 nan 8.190 nan 0.000 0.445 145 T N 6.555 121.020 114.554 -0.149 0.000 2.744 145 T HA 0.678 5.027 4.350 -0.003 0.000 0.291 145 T C -0.538 174.045 174.700 -0.194 0.000 0.957 145 T CA -0.465 61.544 62.100 -0.151 0.000 1.002 145 T CB 0.629 69.485 68.868 -0.020 0.000 0.919 145 T HN 0.546 nan 8.240 nan 0.000 0.468 146 L N 2.549 123.504 121.223 -0.446 0.000 2.279 146 L HA 0.722 5.060 4.340 -0.003 0.000 0.262 146 L C 0.208 176.844 176.870 -0.390 0.000 1.019 146 L CA -1.493 53.089 54.840 -0.431 0.000 0.823 146 L CB 2.226 43.920 42.059 -0.608 0.000 1.358 146 L HN 0.724 nan 8.230 nan 0.000 0.432 147 R N 0.701 121.069 120.500 -0.220 0.000 2.451 147 R HA 0.416 4.755 4.340 -0.003 0.000 0.307 147 R C -0.952 175.360 176.300 0.021 0.000 0.965 147 R CA -0.309 55.615 56.100 -0.293 0.000 0.865 147 R CB 1.919 31.892 30.300 -0.545 0.000 1.174 147 R HN 0.636 nan 8.270 nan 0.000 0.455 148 S N 1.698 117.496 115.700 0.164 0.000 2.560 148 S HA -0.077 4.392 4.470 -0.003 0.000 0.284 148 S C 1.155 175.811 174.600 0.094 0.000 1.327 148 S CA -0.125 58.194 58.200 0.198 0.000 1.055 148 S CB 1.218 64.501 63.200 0.138 0.000 0.868 148 S HN 0.849 nan 8.310 nan 0.000 0.506 149 Q N 3.306 123.172 119.800 0.109 0.000 2.187 149 Q HA -0.072 4.266 4.340 -0.003 0.000 0.199 149 Q C 1.705 177.734 176.000 0.048 0.000 0.957 149 Q CA 1.747 57.593 55.803 0.072 0.000 0.857 149 Q CB -0.349 28.436 28.738 0.079 0.000 0.929 149 Q HN 0.815 nan 8.270 nan 0.000 0.453 150 S N -0.821 114.907 115.700 0.046 0.000 2.421 150 S HA -0.031 4.437 4.470 -0.003 0.000 0.224 150 S C 1.782 176.395 174.600 0.021 0.000 1.035 150 S CA 1.062 59.279 58.200 0.029 0.000 0.953 150 S CB 0.222 63.436 63.200 0.023 0.000 0.810 150 S HN 0.408 nan 8.310 nan 0.000 0.497 151 T N -0.723 113.844 114.554 0.021 0.000 3.058 151 T HA 0.428 4.777 4.350 -0.003 0.000 0.278 151 T C 1.030 175.743 174.700 0.022 0.000 0.974 151 T CA 0.766 62.876 62.100 0.018 0.000 0.893 151 T CB -0.406 68.468 68.868 0.009 0.000 1.138 151 T HN 1.163 nan 8.240 nan 0.000 0.529 152 G N 2.451 111.262 108.800 0.018 0.000 2.305 152 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.287 152 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.287 152 G C -0.343 174.559 174.900 0.003 0.000 1.036 152 G CA 0.375 45.476 45.100 0.002 0.000 0.887 152 G HN 0.664 nan 8.290 nan 0.000 0.505 153 Q N -0.120 119.691 119.800 0.019 0.000 2.256 153 Q HA 0.421 4.759 4.340 -0.003 0.000 0.257 153 Q C -0.244 175.796 176.000 0.067 0.000 0.936 153 Q CA -0.751 55.097 55.803 0.075 0.000 0.903 153 Q CB 1.448 30.242 28.738 0.094 0.000 1.263 153 Q HN 0.533 nan 8.270 nan 0.000 0.440 154 H N 3.070 122.223 119.070 0.138 0.000 2.652 154 H HA 0.228 4.783 4.556 -0.003 0.000 0.298 154 H C -0.787 174.623 175.328 0.137 0.000 1.076 154 H CA -0.094 56.010 56.048 0.093 0.000 1.360 154 H CB 0.140 29.914 29.762 0.020 0.000 1.421 154 H HN 0.480 nan 8.280 nan 0.000 0.464 155 F N 0.561 120.545 119.950 0.058 0.000 2.561 155 F HA 0.567 5.092 4.527 -0.002 0.000 0.321 155 F C -0.271 175.506 175.800 -0.039 0.000 1.065 155 F CA -1.449 56.556 58.000 0.010 0.000 0.934 155 F CB 1.165 40.162 39.000 -0.006 0.000 1.215 155 F HN 0.135 nan 8.300 nan 0.000 0.471 156 R N 3.078 123.553 120.500 -0.043 0.000 2.196 156 R HA 0.415 4.753 4.340 -0.003 0.000 0.340 156 R C -0.993 175.135 176.300 -0.288 0.000 1.043 156 R CA -0.640 55.260 56.100 -0.333 0.000 0.883 156 R CB 1.208 31.111 30.300 -0.662 0.000 1.078 156 R HN 0.812 nan 8.270 nan 0.000 0.462 157 L N 5.306 126.341 121.223 -0.313 0.000 2.295 157 L HA 0.329 4.667 4.340 -0.003 0.000 0.288 157 L C -0.951 175.788 176.870 -0.218 0.000 1.079 157 L CA -0.489 54.266 54.840 -0.141 0.000 0.830 157 L CB 0.139 42.081 42.059 -0.196 0.000 1.200 157 L HN 0.437 nan 8.230 nan 0.000 0.438 158 F N 5.544 125.480 119.950 -0.024 0.000 2.412 158 F HA 0.399 4.924 4.527 -0.003 0.000 0.348 158 F C 0.474 176.234 175.800 -0.066 0.000 1.102 158 F CA -0.199 57.793 58.000 -0.013 0.000 1.196 158 F CB 0.704 39.699 39.000 -0.007 0.000 1.144 158 F HN 0.232 nan 8.300 nan 0.000 0.541 159 I N 3.277 123.879 120.570 0.054 0.000 2.569 159 I HA 0.541 4.709 4.170 -0.003 0.000 0.296 159 I C -0.461 175.644 176.117 -0.019 0.000 1.028 159 I CA -0.940 60.335 61.300 -0.041 0.000 1.082 159 I CB 2.392 40.293 38.000 -0.166 0.000 1.264 159 I HN 0.548 nan 8.210 nan 0.000 0.429 160 R N 3.775 124.237 120.500 -0.062 0.000 2.574 160 R HA 0.472 4.811 4.340 -0.003 0.000 0.288 160 R C -1.513 174.704 176.300 -0.138 0.000 1.004 160 R CA -0.801 55.276 56.100 -0.038 0.000 0.895 160 R CB 1.424 31.715 30.300 -0.014 0.000 1.191 160 R HN 0.598 nan 8.270 nan 0.000 0.444 161 H N 1.268 120.285 119.070 -0.089 0.000 2.562 161 H HA 0.319 4.874 4.556 -0.003 0.000 0.314 161 H C 0.649 175.882 175.328 -0.158 0.000 1.079 161 H CA 0.633 56.585 56.048 -0.159 0.000 1.349 161 H CB 1.828 31.396 29.762 -0.323 0.000 1.432 161 H HN 0.827 nan 8.280 nan 0.000 0.479 162 G N 3.343 112.112 108.800 -0.051 0.000 2.599 162 G HA2 0.239 4.198 3.960 -0.003 0.000 0.264 162 G HA3 0.239 4.198 3.960 -0.003 0.000 0.264 162 G C -2.336 172.561 174.900 -0.006 0.000 1.200 162 G CA -1.370 43.714 45.100 -0.027 0.000 0.896 162 G HN 0.402 nan 8.290 nan 0.000 0.536 163 P HA 0.078 nan 4.420 nan 0.000 0.267 163 P C 0.024 177.377 177.300 0.089 0.000 1.200 163 P CA -0.015 63.108 63.100 0.039 0.000 0.772 163 P CB 0.508 32.240 31.700 0.054 0.000 0.855 164 L N 2.917 124.179 121.223 0.066 0.000 2.416 164 L HA 0.130 4.468 4.340 -0.003 0.000 0.272 164 L C 0.980 177.932 176.870 0.138 0.000 1.161 164 L CA 0.395 55.304 54.840 0.116 0.000 0.845 164 L CB -0.170 41.950 42.059 0.101 0.000 1.119 164 L HN 0.363 nan 8.230 nan 0.000 0.464 165 Q N 1.304 121.214 119.800 0.182 0.000 2.399 165 Q HA 0.290 4.628 4.340 -0.003 0.000 0.276 165 Q C 0.517 176.609 176.000 0.153 0.000 1.098 165 Q CA -0.828 55.041 55.803 0.112 0.000 0.827 165 Q CB 2.617 31.352 28.738 -0.006 0.000 1.386 165 Q HN 0.429 nan 8.270 nan 0.000 0.443 166 V N -0.159 119.807 119.914 0.086 0.000 2.871 166 V HA -0.070 4.048 4.120 -0.003 0.000 0.256 166 V C 0.857 177.030 176.094 0.133 0.000 1.082 166 V CA 1.730 64.098 62.300 0.115 0.000 1.105 166 V CB -0.471 31.384 31.823 0.053 0.000 0.713 166 V HN 0.948 nan 8.190 nan 0.000 0.473 167 T N -2.399 112.133 114.554 -0.038 0.000 2.716 167 T HA 0.810 5.158 4.350 -0.003 0.000 0.286 167 T C -0.722 173.565 174.700 -0.688 0.000 1.052 167 T CA -0.236 61.674 62.100 -0.317 0.000 1.024 167 T CB 2.269 70.983 68.868 -0.257 0.000 1.349 167 T HN 0.282 nan 8.240 nan 0.000 0.525 168 A N 0.623 122.903 122.820 -0.900 0.000 2.330 168 A HA 0.686 5.005 4.320 -0.003 0.000 0.313 168 A C -0.308 177.008 177.584 -0.446 0.000 1.124 168 A CA -0.846 50.736 52.037 -0.759 0.000 0.774 168 A CB 0.531 19.121 19.000 -0.683 0.000 1.198 168 A HN 0.812 nan 8.150 nan 0.000 0.465 169 E N 1.604 121.545 120.200 -0.433 0.000 2.349 169 E HA 0.277 4.625 4.350 -0.003 0.000 0.265 169 E C -0.644 175.948 176.600 -0.014 0.000 1.064 169 E CA -0.477 55.819 56.400 -0.173 0.000 0.886 169 E CB 0.847 30.477 29.700 -0.115 0.000 1.036 169 E HN 0.700 nan 8.360 nan 0.000 0.413 170 E N 0.602 120.787 120.200 -0.025 0.000 2.502 170 E HA 0.271 4.620 4.350 -0.003 0.000 0.261 170 E C -0.018 176.575 176.600 -0.012 0.000 0.974 170 E CA 0.590 56.982 56.400 -0.013 0.000 0.936 170 E CB 0.552 30.239 29.700 -0.022 0.000 0.926 170 E HN 0.595 nan 8.360 nan 0.000 0.459 171 G N 0.574 109.334 108.800 -0.067 0.000 2.377 171 G HA2 0.491 4.450 3.960 -0.003 0.000 0.297 171 G HA3 0.491 4.450 3.960 -0.003 0.000 0.297 171 G C -0.661 174.008 174.900 -0.386 0.000 1.547 171 G CA -0.410 44.586 45.100 -0.173 0.000 0.833 171 G HN 0.619 nan 8.290 nan 0.000 0.583 172 G N -1.384 107.142 108.800 -0.456 0.000 2.971 172 G HA2 0.876 4.835 3.960 -0.003 0.000 0.235 172 G HA3 0.876 4.835 3.960 -0.003 0.000 0.235 172 G C -1.328 173.022 174.900 -0.917 0.000 1.351 172 G CA -1.036 43.736 45.100 -0.548 0.000 1.039 172 G HN 0.675 nan 8.290 nan 0.000 0.563 173 F N -1.014 118.958 119.950 0.037 0.000 2.631 173 F HA 0.470 4.996 4.527 -0.002 0.000 0.308 173 F C 0.796 176.627 175.800 0.053 0.000 1.097 173 F CA -0.818 57.208 58.000 0.044 0.000 0.952 173 F CB 2.035 41.063 39.000 0.046 0.000 1.307 173 F HN 0.682 nan 8.300 nan 0.000 0.450 174 T N -2.690 112.026 114.554 0.270 0.000 2.729 174 T HA 0.102 4.450 4.350 -0.003 0.000 0.298 174 T C 1.091 175.906 174.700 0.191 0.000 1.013 174 T CA -0.320 61.910 62.100 0.217 0.000 0.957 174 T CB 0.634 69.661 68.868 0.265 0.000 1.130 174 T HN 0.849 nan 8.240 nan 0.000 0.526 175 C N -1.127 118.269 119.300 0.159 0.000 2.511 175 C HA 0.212 4.670 4.460 -0.003 0.000 0.277 175 C C 1.600 176.582 174.990 -0.014 0.000 1.451 175 C CA -0.676 58.355 59.018 0.022 0.000 1.735 175 C CB -2.416 25.303 27.740 -0.035 0.000 1.704 175 C HN 0.813 nan 8.230 nan 0.000 0.571 176 Y N 1.029 121.425 120.300 0.160 0.000 2.485 176 Y HA 0.385 4.934 4.550 -0.003 0.000 0.260 176 Y C 2.053 177.938 175.900 -0.024 0.000 1.173 176 Y CA 0.537 58.668 58.100 0.051 0.000 1.252 176 Y CB -0.243 38.342 38.460 0.208 0.000 1.123 176 Y HN 0.373 nan 8.280 nan 0.000 0.524 177 G N 0.612 109.489 108.800 0.128 0.000 2.168 177 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.263 177 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.263 177 G C 0.178 175.173 174.900 0.159 0.000 0.977 177 G CA 0.230 45.364 45.100 0.056 0.000 0.659 177 G HN 0.271 nan 8.290 nan 0.000 0.533 178 L N 0.546 121.955 121.223 0.309 0.000 2.468 178 L HA 0.549 4.887 4.340 -0.003 0.000 0.254 178 L C 1.432 178.524 176.870 0.370 0.000 1.171 178 L CA -0.201 54.820 54.840 0.301 0.000 0.809 178 L CB 1.147 43.374 42.059 0.279 0.000 1.155 178 L HN 0.197 nan 8.230 nan 0.000 0.473 179 S N 0.618 116.483 115.700 0.276 0.000 2.498 179 S HA -0.013 4.455 4.470 -0.003 0.000 0.281 179 S C 0.650 175.283 174.600 0.055 0.000 1.265 179 S CA -0.131 58.191 58.200 0.204 0.000 1.071 179 S CB 0.164 63.364 63.200 0.001 0.000 0.894 179 S HN 0.623 nan 8.310 nan 0.000 0.491 180 K N 3.452 123.818 120.400 -0.056 0.000 2.372 180 K HA 0.248 4.567 4.320 -0.003 0.000 0.200 180 K C 1.015 177.538 176.600 -0.129 0.000 1.022 180 K CA 0.559 56.803 56.287 -0.072 0.000 1.125 180 K CB -0.225 32.237 32.500 -0.064 0.000 0.855 180 K HN 0.950 nan 8.250 nan 0.000 0.524 181 G N -0.225 108.464 108.800 -0.185 0.000 2.672 181 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.197 181 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.197 181 G C 0.256 175.058 174.900 -0.164 0.000 0.995 181 G CA -0.321 44.694 45.100 -0.141 0.000 0.754 181 G HN 0.408 nan 8.290 nan 0.000 0.505 182 G N -0.209 108.351 108.800 -0.401 0.000 2.507 182 G HA2 0.595 4.553 3.960 -0.003 0.000 0.271 182 G HA3 0.595 4.553 3.960 -0.003 0.000 0.271 182 G C -0.726 174.168 174.900 -0.010 0.000 1.189 182 G CA -0.576 44.298 45.100 -0.377 0.000 0.859 182 G HN 0.169 nan 8.290 nan 0.000 0.542 183 F N -0.710 119.343 119.950 0.171 0.000 2.523 183 F HA 0.577 5.101 4.527 -0.004 0.000 0.329 183 F C 0.377 176.398 175.800 0.369 0.000 1.061 183 F CA -0.622 57.539 58.000 0.268 0.000 0.967 183 F CB 2.674 41.789 39.000 0.192 0.000 1.218 183 F HN 0.424 nan 8.300 nan 0.000 0.480 184 V N 0.163 120.333 119.914 0.427 0.000 2.735 184 V HA 0.605 4.723 4.120 -0.003 0.000 0.310 184 V C -2.823 173.393 176.094 0.202 0.000 1.061 184 V CA -2.815 59.562 62.300 0.128 0.000 0.913 184 V CB 1.612 33.173 31.823 -0.437 0.000 1.005 184 V HN 0.486 nan 8.190 nan 0.000 0.428 185 P HA 0.025 nan 4.420 nan 0.000 0.271 185 P C -0.714 176.761 177.300 0.290 0.000 1.233 185 P CA 0.215 63.306 63.100 -0.016 0.000 0.764 185 P CB 0.512 32.265 31.700 0.089 0.000 0.825 186 W N 7.987 129.311 121.300 0.039 0.000 2.316 186 W HA 0.398 5.060 4.660 0.003 0.000 0.308 186 W C -1.495 175.099 176.519 0.126 0.000 1.106 186 W CA -0.522 56.849 57.345 0.042 0.000 1.262 186 W CB 0.474 29.962 29.460 0.047 0.000 1.233 186 W HN 0.386 nan 8.180 nan 0.000 0.447 187 F N 0.000 119.534 119.950 -0.693 0.000 2.286 187 F HA 0.000 4.529 4.527 0.003 0.000 0.279 187 F CA 0.000 57.648 58.000 -0.586 0.000 1.383 187 F CB 0.000 38.791 39.000 -0.348 0.000 1.145 187 F HN 0.000 nan 8.300 nan 0.000 0.574