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 2a78_1_A DATA FIRST_RESID 13 DATA SEQUENCE ALHKVIMVGS GGVGKSALTL QFMYDEFVED YEPTKADSYR KKVVLDGEEV DATA SEQUENCE QIDILDTAGQ EDYAAIRDNY FRSGEGFLCV FSITEMESFA ATADFREQIL DATA SEQUENCE RVKEDENVPF LLVGNKSDLE DKRQVSVEEA KNRAEQWNVN YVETSAKTRA DATA SEQUENCE NVDKVFFDLM REIRARKMED 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.376 177.584 -0.347 0.000 1.274 13 A CA 0.000 51.901 52.037 -0.226 0.000 0.836 13 A CB 0.000 18.842 19.000 -0.263 0.000 0.831 14 L N 3.072 124.094 121.223 -0.335 0.000 2.343 14 L HA 0.688 4.926 4.340 -0.171 0.000 0.278 14 L C -1.255 175.460 176.870 -0.258 0.000 0.996 14 L CA -0.160 54.515 54.840 -0.275 0.000 0.831 14 L CB 1.118 43.105 42.059 -0.121 0.000 1.232 14 L HN 0.718 nan 8.230 nan 0.000 0.413 15 H N 4.548 123.592 119.070 -0.044 0.000 2.597 15 H HA 0.354 4.808 4.556 -0.170 0.000 0.303 15 H C -0.628 174.657 175.328 -0.071 0.000 1.057 15 H CA -0.475 55.537 56.048 -0.059 0.000 1.261 15 H CB 0.942 30.659 29.762 -0.075 0.000 1.397 15 H HN 0.465 nan 8.280 nan 0.000 0.461 16 K N 3.093 123.514 120.400 0.035 0.000 2.263 16 K HA 0.326 4.543 4.320 -0.171 0.000 0.282 16 K C -0.353 176.172 176.600 -0.124 0.000 1.089 16 K CA -0.394 55.872 56.287 -0.036 0.000 0.907 16 K CB 1.154 33.634 32.500 -0.032 0.000 1.148 16 K HN 0.204 nan 8.250 nan 0.000 0.470 17 V N 4.984 124.824 119.914 -0.122 0.000 2.472 17 V HA 0.357 4.375 4.120 -0.171 0.000 0.290 17 V C -0.031 175.926 176.094 -0.228 0.000 1.037 17 V CA -0.871 61.304 62.300 -0.207 0.000 0.908 17 V CB 1.384 33.140 31.823 -0.111 0.000 0.985 17 V HN 0.582 nan 8.190 nan 0.000 0.454 18 I N 5.206 125.551 120.570 -0.376 0.000 2.406 18 I HA 0.437 4.504 4.170 -0.171 0.000 0.290 18 I C -0.157 175.878 176.117 -0.136 0.000 0.999 18 I CA -0.820 60.340 61.300 -0.235 0.000 1.124 18 I CB 1.800 39.697 38.000 -0.172 0.000 1.289 18 I HN 0.427 nan 8.210 nan 0.000 0.441 19 M N 7.037 126.581 119.600 -0.093 0.000 2.162 19 M HA 0.396 4.773 4.480 -0.171 0.000 0.356 19 M C 0.023 176.284 176.300 -0.065 0.000 1.303 19 M CA -0.466 54.780 55.300 -0.089 0.000 1.116 19 M CB 0.894 33.458 32.600 -0.060 0.000 1.632 19 M HN 0.457 nan 8.290 nan 0.000 0.469 20 V N 0.339 120.190 119.914 -0.105 0.000 3.074 20 V HA 1.140 5.158 4.120 -0.171 0.000 0.314 20 V C -0.064 175.761 176.094 -0.447 0.000 1.117 20 V CA -0.417 61.740 62.300 -0.238 0.000 1.014 20 V CB 1.790 33.530 31.823 -0.138 0.000 1.057 20 V HN 1.113 nan 8.190 nan 0.000 0.438 21 G N 0.543 108.746 108.800 -0.995 0.000 2.316 21 G HA2 0.334 4.192 3.960 -0.171 0.000 0.468 21 G HA3 0.334 4.192 3.960 -0.171 0.000 0.468 21 G C -0.609 174.084 174.900 -0.343 0.000 1.523 21 G CA -0.333 44.358 45.100 -0.682 0.000 0.972 21 G HN 1.271 nan 8.290 nan 0.000 0.667 22 S N -0.434 115.361 115.700 0.158 0.000 2.569 22 S HA 0.475 4.842 4.470 -0.171 0.000 0.274 22 S C 1.396 176.093 174.600 0.162 0.000 1.353 22 S CA 0.415 58.798 58.200 0.305 0.000 1.023 22 S CB 0.892 64.293 63.200 0.337 0.000 0.876 22 S HN 1.815 nan 8.310 nan 0.000 0.540 23 G N -0.249 108.648 108.800 0.161 0.000 2.321 23 G HA2 0.393 4.251 3.960 -0.171 0.000 0.237 23 G HA3 0.393 4.251 3.960 -0.171 0.000 0.237 23 G C 1.109 176.081 174.900 0.119 0.000 1.282 23 G CA -0.068 45.105 45.100 0.121 0.000 0.886 23 G HN 1.591 nan 8.290 nan 0.000 0.528 24 G N -0.055 108.808 108.800 0.106 0.000 2.157 24 G HA2 -0.214 3.644 3.960 -0.171 0.000 0.248 24 G HA3 -0.214 3.644 3.960 -0.171 0.000 0.248 24 G C 1.193 176.158 174.900 0.109 0.000 0.979 24 G CA 0.815 45.978 45.100 0.106 0.000 0.650 24 G HN 1.937 nan 8.290 nan 0.000 0.529 25 V N -2.547 117.431 119.914 0.106 0.000 2.951 25 V HA 0.562 4.579 4.120 -0.171 0.000 0.255 25 V C 1.877 178.010 176.094 0.065 0.000 1.088 25 V CA 1.663 64.022 62.300 0.098 0.000 1.109 25 V CB -0.002 31.890 31.823 0.115 0.000 0.724 25 V HN 2.220 nan 8.190 nan 0.000 0.471 26 G N 0.140 108.982 108.800 0.070 0.000 2.147 26 G HA2 -0.171 3.686 3.960 -0.171 0.000 0.128 26 G HA3 -0.171 3.686 3.960 -0.171 0.000 0.128 26 G C 0.503 175.433 174.900 0.049 0.000 1.026 26 G CA 0.206 45.351 45.100 0.076 0.000 0.693 26 G HN 0.436 nan 8.290 nan 0.000 0.499 27 K N 0.512 120.931 120.400 0.031 0.000 2.032 27 K HA -0.062 4.155 4.320 -0.171 0.000 0.209 27 K C 2.603 179.205 176.600 0.004 0.000 1.048 27 K CA 1.791 58.082 56.287 0.007 0.000 0.927 27 K CB -0.221 32.274 32.500 -0.008 0.000 0.712 27 K HN 0.307 nan 8.250 nan 0.000 0.441 28 S N 0.892 116.591 115.700 -0.001 0.000 2.355 28 S HA -0.138 4.229 4.470 -0.171 0.000 0.222 28 S C 2.189 176.719 174.600 -0.117 0.000 1.031 28 S CA 1.215 59.342 58.200 -0.122 0.000 0.993 28 S CB -0.283 62.844 63.200 -0.122 0.000 0.859 28 S HN 0.444 nan 8.310 nan 0.000 0.453 29 A N 1.488 124.316 122.820 0.013 0.000 1.908 29 A HA -0.048 4.170 4.320 -0.171 0.000 0.218 29 A C 2.147 179.794 177.584 0.104 0.000 1.181 29 A CA 1.261 53.360 52.037 0.104 0.000 0.627 29 A CB -0.822 18.341 19.000 0.272 0.000 0.818 29 A HN 0.442 nan 8.150 nan 0.000 0.445 30 L N -0.806 120.473 121.223 0.094 0.000 2.046 30 L HA -0.175 4.062 4.340 -0.171 0.000 0.208 30 L C 2.827 179.782 176.870 0.141 0.000 1.077 30 L CA 1.824 56.748 54.840 0.141 0.000 0.747 30 L CB -0.803 41.336 42.059 0.134 0.000 0.896 30 L HN 0.370 nan 8.230 nan 0.000 0.432 31 T N 0.063 114.633 114.554 0.027 0.000 2.746 31 T HA -0.146 4.101 4.350 -0.171 0.000 0.267 31 T C 1.916 176.383 174.700 -0.388 0.000 1.039 31 T CA 1.226 63.213 62.100 -0.188 0.000 1.142 31 T CB -0.193 68.505 68.868 -0.284 0.000 0.866 31 T HN 0.187 nan 8.240 nan 0.000 0.444 32 L N 0.622 121.666 121.223 -0.297 0.000 2.156 32 L HA -0.028 4.209 4.340 -0.171 0.000 0.208 32 L C 2.807 179.616 176.870 -0.101 0.000 1.095 32 L CA 0.812 55.519 54.840 -0.221 0.000 0.770 32 L CB -0.420 41.575 42.059 -0.106 0.000 0.914 32 L HN 0.180 nan 8.230 nan 0.000 0.439 33 Q N 0.259 120.044 119.800 -0.024 0.000 2.050 33 Q HA -0.248 3.989 4.340 -0.171 0.000 0.202 33 Q C 2.052 178.015 176.000 -0.061 0.000 0.980 33 Q CA 1.965 57.780 55.803 0.020 0.000 0.840 33 Q CB -0.438 28.353 28.738 0.088 0.000 0.898 33 Q HN 0.402 nan 8.270 nan 0.000 0.424 34 F N -0.421 119.361 119.950 -0.280 0.000 2.102 34 F HA -0.178 4.250 4.527 -0.165 0.000 0.298 34 F C 1.817 177.335 175.800 -0.470 0.000 1.105 34 F CA 1.465 59.207 58.000 -0.431 0.000 1.239 34 F CB -0.180 38.222 39.000 -0.996 0.000 0.991 34 F HN 0.117 nan 8.300 nan 0.000 0.474 35 M N -1.115 118.088 119.600 -0.661 0.000 2.099 35 M HA -0.160 4.217 4.480 -0.171 0.000 0.262 35 M C 1.348 177.089 176.300 -0.932 0.000 1.067 35 M CA 1.867 56.574 55.300 -0.989 0.000 1.124 35 M CB -1.251 30.541 32.600 -1.346 0.000 1.353 35 M HN 0.295 nan 8.290 nan 0.000 0.410 36 Y N -0.818 119.348 120.300 -0.224 0.000 2.626 36 Y HA 0.174 4.622 4.550 -0.170 0.000 0.248 36 Y C -0.228 175.608 175.900 -0.107 0.000 1.147 36 Y CA -0.996 57.020 58.100 -0.141 0.000 1.219 36 Y CB 0.440 38.845 38.460 -0.091 0.000 1.279 36 Y HN 0.233 nan 8.280 nan 0.000 0.541 37 D N 2.632 123.012 120.400 -0.034 0.000 2.697 37 D HA -0.186 4.352 4.640 -0.171 0.000 0.238 37 D C -0.316 176.010 176.300 0.043 0.000 1.152 37 D CA 1.412 55.403 54.000 -0.015 0.000 0.666 37 D CB -0.975 39.803 40.800 -0.036 0.000 1.037 37 D HN 0.775 nan 8.370 nan 0.000 0.423 38 E N -0.722 119.525 120.200 0.079 0.000 2.372 38 E HA 0.490 4.737 4.350 -0.171 0.000 0.279 38 E C -1.141 175.571 176.600 0.186 0.000 0.946 38 E CA -1.040 55.428 56.400 0.112 0.000 0.769 38 E CB 1.371 31.127 29.700 0.093 0.000 1.230 38 E HN -0.063 nan 8.360 nan 0.000 0.442 39 F N 2.798 122.757 119.950 0.015 0.000 2.334 39 F HA 0.388 4.811 4.527 -0.172 0.000 0.367 39 F C -1.249 174.568 175.800 0.029 0.000 1.115 39 F CA -1.150 56.860 58.000 0.017 0.000 1.116 39 F CB 1.099 40.107 39.000 0.014 0.000 1.230 39 F HN 0.313 nan 8.300 nan 0.000 0.484 40 V N 6.731 126.521 119.914 -0.206 0.000 2.350 40 V HA 0.273 4.291 4.120 -0.171 0.000 0.276 40 V C -0.158 175.672 176.094 -0.439 0.000 1.028 40 V CA -0.689 61.466 62.300 -0.241 0.000 0.860 40 V CB 1.079 32.882 31.823 -0.033 0.000 0.990 40 V HN 0.632 nan 8.190 nan 0.000 0.453 41 E N 3.507 123.419 120.200 -0.480 0.000 2.231 41 E HA 0.294 4.541 4.350 -0.171 0.000 0.277 41 E C -0.355 176.166 176.600 -0.131 0.000 0.999 41 E CA -0.573 55.579 56.400 -0.414 0.000 0.827 41 E CB 0.741 30.188 29.700 -0.422 0.000 1.101 41 E HN 0.672 nan 8.360 nan 0.000 0.393 42 D N 1.435 121.804 120.400 -0.052 0.000 2.701 42 D HA -0.259 4.279 4.640 -0.171 0.000 0.235 42 D C -0.585 175.741 176.300 0.044 0.000 1.155 42 D CA 0.910 54.916 54.000 0.009 0.000 0.649 42 D CB -1.465 39.328 40.800 -0.012 0.000 1.050 42 D HN 0.462 nan 8.370 nan 0.000 0.425 43 Y N 1.165 121.443 120.300 -0.036 0.000 2.712 43 Y HA -0.016 4.431 4.550 -0.171 0.000 0.333 43 Y C 1.046 176.953 175.900 0.010 0.000 1.225 43 Y CA 0.155 58.251 58.100 -0.006 0.000 1.499 43 Y CB 0.482 38.951 38.460 0.016 0.000 1.288 43 Y HN 0.065 nan 8.280 nan 0.000 0.575 44 E N 8.086 127.990 120.200 -0.494 0.000 2.905 44 E HA -0.127 4.121 4.350 -0.171 0.000 0.240 44 E C -1.840 174.679 176.600 -0.135 0.000 0.990 44 E CA -0.764 55.445 56.400 -0.318 0.000 0.954 44 E CB 0.613 30.074 29.700 -0.397 0.000 0.908 44 E HN 0.557 nan 8.360 nan 0.000 0.532 45 P HA -0.179 nan 4.420 nan 0.000 0.216 45 P C 0.941 178.276 177.300 0.058 0.000 1.150 45 P CA 1.685 64.819 63.100 0.056 0.000 0.837 45 P CB 0.124 31.851 31.700 0.044 0.000 0.786 46 T N -4.578 109.987 114.554 0.018 0.000 3.144 46 T HA 0.117 4.365 4.350 -0.171 0.000 0.249 46 T C 0.509 175.221 174.700 0.020 0.000 1.089 46 T CA -0.257 61.855 62.100 0.021 0.000 0.989 46 T CB -0.423 68.448 68.868 0.005 0.000 0.992 46 T HN -0.004 nan 8.240 nan 0.000 0.540 47 K N 1.610 122.022 120.400 0.018 0.000 2.211 47 K HA 0.654 4.871 4.320 -0.171 0.000 0.275 47 K C -0.545 176.161 176.600 0.175 0.000 1.024 47 K CA -0.627 55.682 56.287 0.036 0.000 0.887 47 K CB 0.930 33.362 32.500 -0.114 0.000 1.084 47 K HN 0.223 nan 8.250 nan 0.000 0.463 48 A N 3.595 126.488 122.820 0.122 0.000 2.306 48 A HA 0.546 4.764 4.320 -0.171 0.000 0.330 48 A C -1.067 176.578 177.584 0.101 0.000 1.146 48 A CA -0.526 51.581 52.037 0.116 0.000 0.827 48 A CB 1.100 20.126 19.000 0.045 0.000 1.178 48 A HN 0.823 nan 8.150 nan 0.000 0.490 49 D N -0.506 119.937 120.400 0.072 0.000 2.609 49 D HA 0.557 5.094 4.640 -0.171 0.000 0.239 49 D C -1.096 175.090 176.300 -0.191 0.000 1.229 49 D CA -0.070 53.869 54.000 -0.101 0.000 0.808 49 D CB 2.286 42.968 40.800 -0.196 0.000 1.448 49 D HN 0.377 nan 8.370 nan 0.000 0.433 50 S N 1.037 116.548 115.700 -0.316 0.000 2.475 50 S HA 0.686 5.053 4.470 -0.171 0.000 0.298 50 S C -0.919 173.437 174.600 -0.406 0.000 1.119 50 S CA -0.580 57.492 58.200 -0.213 0.000 1.085 50 S CB 0.863 63.999 63.200 -0.107 0.000 1.028 50 S HN 0.293 nan 8.310 nan 0.000 0.489 51 Y N 0.649 120.936 120.300 -0.023 0.000 2.570 51 Y HA 0.731 5.177 4.550 -0.173 0.000 0.345 51 Y C 0.249 176.125 175.900 -0.040 0.000 1.014 51 Y CA -1.093 56.989 58.100 -0.030 0.000 1.063 51 Y CB 1.724 40.138 38.460 -0.076 0.000 1.272 51 Y HN 0.576 nan 8.280 nan 0.000 0.477 52 R N 2.043 122.613 120.500 0.116 0.000 2.535 52 R HA 0.548 4.786 4.340 -0.171 0.000 0.274 52 R C -1.923 174.387 176.300 0.017 0.000 1.090 52 R CA -0.856 55.271 56.100 0.044 0.000 0.930 52 R CB 1.604 31.914 30.300 0.018 0.000 1.223 52 R HN 0.862 nan 8.270 nan 0.000 0.441 53 K N 2.217 122.609 120.400 -0.012 0.000 2.532 53 K HA 0.425 4.643 4.320 -0.171 0.000 0.265 53 K C -1.409 175.167 176.600 -0.040 0.000 0.948 53 K CA -1.133 55.127 56.287 -0.044 0.000 0.842 53 K CB 2.119 34.547 32.500 -0.120 0.000 1.392 53 K HN 0.276 nan 8.250 nan 0.000 0.436 54 K N 1.611 121.988 120.400 -0.038 0.000 2.276 54 K HA 0.350 4.567 4.320 -0.171 0.000 0.283 54 K C -0.274 176.313 176.600 -0.022 0.000 1.044 54 K CA -0.773 55.497 56.287 -0.029 0.000 0.944 54 K CB 1.401 33.890 32.500 -0.019 0.000 1.012 54 K HN 0.523 nan 8.250 nan 0.000 0.472 55 V N -1.008 118.903 119.914 -0.004 0.000 3.040 55 V HA 0.500 4.518 4.120 -0.171 0.000 0.312 55 V C -0.539 175.609 176.094 0.090 0.000 1.115 55 V CA -1.164 61.167 62.300 0.052 0.000 0.998 55 V CB 1.919 33.755 31.823 0.021 0.000 1.042 55 V HN 0.365 nan 8.190 nan 0.000 0.433 56 V N 3.469 123.488 119.914 0.174 0.000 2.348 56 V HA 0.444 4.461 4.120 -0.171 0.000 0.270 56 V C -0.244 176.031 176.094 0.302 0.000 1.037 56 V CA -0.138 62.263 62.300 0.169 0.000 0.872 56 V CB 0.844 32.738 31.823 0.118 0.000 1.002 56 V HN 0.775 nan 8.190 nan 0.000 0.464 57 L N 5.292 126.654 121.223 0.233 0.000 2.276 57 L HA 0.567 4.805 4.340 -0.171 0.000 0.286 57 L C 0.228 177.211 176.870 0.188 0.000 1.024 57 L CA 0.282 55.294 54.840 0.287 0.000 0.826 57 L CB 0.516 42.675 42.059 0.168 0.000 1.211 57 L HN 0.708 nan 8.230 nan 0.000 0.422 58 D N 4.915 125.422 120.400 0.179 0.000 2.740 58 D HA -0.223 4.314 4.640 -0.171 0.000 0.231 58 D C 1.142 177.491 176.300 0.082 0.000 1.194 58 D CA 1.319 55.383 54.000 0.106 0.000 0.673 58 D CB -0.935 39.921 40.800 0.092 0.000 0.995 58 D HN 1.176 nan 8.370 nan 0.000 0.411 59 G N -0.634 108.214 108.800 0.079 0.000 2.253 59 G HA2 -0.317 3.541 3.960 -0.171 0.000 0.251 59 G HA3 -0.317 3.541 3.960 -0.171 0.000 0.251 59 G C 0.052 174.986 174.900 0.056 0.000 0.998 59 G CA 0.369 45.504 45.100 0.057 0.000 0.621 59 G HN 0.409 nan 8.290 nan 0.000 0.524 60 E N 1.216 121.457 120.200 0.069 0.000 2.151 60 E HA 0.381 4.628 4.350 -0.171 0.000 0.275 60 E C -0.059 176.576 176.600 0.057 0.000 0.936 60 E CA -0.552 55.882 56.400 0.056 0.000 0.777 60 E CB 1.299 31.032 29.700 0.056 0.000 1.108 60 E HN 0.527 nan 8.360 nan 0.000 0.401 61 E N 1.749 121.970 120.200 0.036 0.000 2.415 61 E HA 0.148 4.395 4.350 -0.171 0.000 0.260 61 E C -0.110 176.490 176.600 0.001 0.000 1.016 61 E CA 0.033 56.446 56.400 0.022 0.000 0.924 61 E CB 0.632 30.338 29.700 0.011 0.000 0.961 61 E HN 0.281 nan 8.360 nan 0.000 0.459 62 V N 0.623 120.530 119.914 -0.011 0.000 3.160 62 V HA 0.468 4.486 4.120 -0.171 0.000 0.310 62 V C -0.820 175.224 176.094 -0.082 0.000 1.181 62 V CA -1.104 61.152 62.300 -0.072 0.000 1.047 62 V CB 2.111 33.887 31.823 -0.079 0.000 1.068 62 V HN 0.539 nan 8.190 nan 0.000 0.441 63 Q N 1.234 120.953 119.800 -0.136 0.000 2.312 63 Q HA 0.633 4.871 4.340 -0.171 0.000 0.263 63 Q C -1.134 174.804 176.000 -0.104 0.000 0.995 63 Q CA -0.622 55.123 55.803 -0.097 0.000 0.853 63 Q CB 2.875 31.565 28.738 -0.081 0.000 1.300 63 Q HN 0.837 nan 8.270 nan 0.000 0.448 64 I N 1.647 122.193 120.570 -0.040 0.000 2.437 64 I HA 0.280 4.347 4.170 -0.171 0.000 0.298 64 I C -0.983 175.137 176.117 0.005 0.000 0.984 64 I CA -0.278 61.019 61.300 -0.004 0.000 1.214 64 I CB 1.073 39.083 38.000 0.016 0.000 1.365 64 I HN 0.572 nan 8.210 nan 0.000 0.469 65 D N 8.221 128.625 120.400 0.007 0.000 2.391 65 D HA 0.426 4.963 4.640 -0.171 0.000 0.245 65 D C -1.145 175.169 176.300 0.024 0.000 1.069 65 D CA -0.356 53.654 54.000 0.016 0.000 0.831 65 D CB 1.641 42.439 40.800 -0.003 0.000 1.204 65 D HN 0.380 nan 8.370 nan 0.000 0.503 66 I N 3.777 124.388 120.570 0.068 0.000 2.418 66 I HA 0.204 4.271 4.170 -0.171 0.000 0.287 66 I C -0.466 175.716 176.117 0.107 0.000 1.008 66 I CA -1.023 60.327 61.300 0.084 0.000 1.104 66 I CB 2.111 40.174 38.000 0.104 0.000 1.264 66 I HN 0.203 nan 8.210 nan 0.000 0.438 67 L N 6.320 127.552 121.223 0.015 0.000 2.259 67 L HA 0.381 4.618 4.340 -0.171 0.000 0.288 67 L C -0.251 176.605 176.870 -0.022 0.000 1.051 67 L CA 0.028 54.852 54.840 -0.027 0.000 0.824 67 L CB 0.566 42.542 42.059 -0.138 0.000 1.206 67 L HN 0.449 nan 8.230 nan 0.000 0.429 68 D N 3.425 123.871 120.400 0.076 0.000 2.435 68 D HA 0.120 4.658 4.640 -0.171 0.000 0.230 68 D C -0.024 176.280 176.300 0.008 0.000 1.215 68 D CA -0.055 53.983 54.000 0.063 0.000 0.947 68 D CB 0.407 41.304 40.800 0.162 0.000 1.048 68 D HN 0.662 nan 8.370 nan 0.000 0.512 69 T N 0.434 114.942 114.554 -0.078 0.000 2.919 69 T HA 0.482 4.729 4.350 -0.171 0.000 0.302 69 T C 1.209 175.912 174.700 0.005 0.000 1.031 69 T CA -0.304 61.732 62.100 -0.107 0.000 1.127 69 T CB 1.810 70.561 68.868 -0.195 0.000 0.952 69 T HN 0.243 nan 8.240 nan 0.000 0.540 70 A N 2.449 125.291 122.820 0.037 0.000 1.843 70 A HA 0.564 4.781 4.320 -0.171 0.000 0.213 70 A C 2.148 179.771 177.584 0.064 0.000 1.239 70 A CA 1.008 53.084 52.037 0.065 0.000 0.606 70 A CB -1.249 17.788 19.000 0.061 0.000 0.903 70 A HN 2.157 nan 8.150 nan 0.000 0.455 71 G N -2.097 106.743 108.800 0.067 0.000 2.232 71 G HA2 -0.284 3.574 3.960 -0.171 0.000 0.226 71 G HA3 -0.284 3.574 3.960 -0.171 0.000 0.226 71 G C 0.851 175.781 174.900 0.050 0.000 0.996 71 G CA 0.834 45.992 45.100 0.097 0.000 0.626 71 G HN 0.437 nan 8.290 nan 0.000 0.509 72 Q N 0.421 120.235 119.800 0.024 0.000 2.291 72 Q HA 0.195 4.432 4.340 -0.171 0.000 0.205 72 Q C 1.748 177.689 176.000 -0.098 0.000 0.970 72 Q CA 1.686 57.491 55.803 0.003 0.000 0.876 72 Q CB 0.037 28.786 28.738 0.020 0.000 0.935 72 Q HN 0.754 nan 8.270 nan 0.000 0.455 73 E N -0.146 119.936 120.200 -0.196 0.000 2.758 73 E HA 0.081 4.328 4.350 -0.171 0.000 0.215 73 E C -0.791 175.372 176.600 -0.727 0.000 0.985 73 E CA -0.130 55.970 56.400 -0.501 0.000 1.102 73 E CB 0.694 30.222 29.700 -0.287 0.000 1.042 73 E HN 0.162 nan 8.360 nan 0.000 0.480 74 D N 1.456 121.625 120.400 -0.386 0.000 2.517 74 D HA 0.092 4.629 4.640 -0.171 0.000 0.220 74 D C -0.208 175.937 176.300 -0.259 0.000 1.158 74 D CA 0.040 53.889 54.000 -0.252 0.000 0.992 74 D CB -0.388 40.406 40.800 -0.011 0.000 1.058 74 D HN 0.147 nan 8.370 nan 0.000 0.516 75 Y N 0.570 120.842 120.300 -0.046 0.000 2.321 75 Y HA 0.056 4.503 4.550 -0.172 0.000 0.353 75 Y C 2.110 177.943 175.900 -0.111 0.000 1.276 75 Y CA -0.684 57.382 58.100 -0.057 0.000 1.545 75 Y CB 0.536 38.974 38.460 -0.037 0.000 1.377 75 Y HN 0.284 nan 8.280 nan 0.000 0.650 76 A N 1.392 124.274 122.820 0.103 0.000 1.881 76 A HA -0.358 3.859 4.320 -0.171 0.000 0.219 76 A C 2.296 179.837 177.584 -0.071 0.000 1.215 76 A CA 2.916 54.949 52.037 -0.008 0.000 0.648 76 A CB -1.668 17.337 19.000 0.007 0.000 0.832 76 A HN 0.933 nan 8.150 nan 0.000 0.455 77 A N -0.576 122.225 122.820 -0.031 0.000 1.908 77 A HA -0.115 4.102 4.320 -0.171 0.000 0.218 77 A C 2.183 179.693 177.584 -0.123 0.000 1.181 77 A CA 1.725 53.730 52.037 -0.053 0.000 0.627 77 A CB -0.660 18.332 19.000 -0.013 0.000 0.818 77 A HN 0.561 nan 8.150 nan 0.000 0.445 78 I N -0.204 120.282 120.570 -0.139 0.000 2.142 78 I HA -0.301 3.767 4.170 -0.171 0.000 0.240 78 I C 2.742 178.454 176.117 -0.675 0.000 1.078 78 I CA 1.968 63.121 61.300 -0.246 0.000 1.343 78 I CB -0.351 37.565 38.000 -0.141 0.000 1.046 78 I HN 0.480 nan 8.210 nan 0.000 0.405 79 R N 0.769 120.778 120.500 -0.818 0.000 2.092 79 R HA -0.104 4.133 4.340 -0.171 0.000 0.231 79 R C 1.577 177.155 176.300 -1.203 0.000 1.119 79 R CA 1.527 56.717 56.100 -1.517 0.000 0.970 79 R CB -0.977 28.722 30.300 -1.001 0.000 0.864 79 R HN 0.203 nan 8.270 nan 0.000 0.440 80 D N 0.481 120.549 120.400 -0.554 0.000 2.117 80 D HA -0.169 4.369 4.640 -0.171 0.000 0.197 80 D C 1.499 177.720 176.300 -0.133 0.000 0.987 80 D CA 1.528 55.397 54.000 -0.218 0.000 0.829 80 D CB -0.541 40.203 40.800 -0.092 0.000 0.961 80 D HN 0.409 nan 8.370 nan 0.000 0.460 81 N N -0.017 118.572 118.700 -0.186 0.000 2.043 81 N HA -0.224 4.413 4.740 -0.171 0.000 0.193 81 N C 1.969 177.509 175.510 0.049 0.000 1.037 81 N CA 1.690 54.706 53.050 -0.057 0.000 0.851 81 N CB -0.361 38.096 38.487 -0.051 0.000 1.027 81 N HN 0.460 nan 8.380 nan 0.000 0.422 82 Y N -2.535 117.778 120.300 0.022 0.000 2.395 82 Y HA 0.165 4.608 4.550 -0.179 0.000 0.293 82 Y C 1.789 177.873 175.900 0.308 0.000 1.123 82 Y CA 0.114 58.272 58.100 0.096 0.000 1.227 82 Y CB -0.719 37.769 38.460 0.047 0.000 1.012 82 Y HN 0.024 nan 8.280 nan 0.000 0.552 83 F N 1.278 121.468 119.950 0.399 0.000 2.134 83 F HA -0.148 4.300 4.527 -0.131 0.000 0.299 83 F C 2.603 178.621 175.800 0.363 0.000 1.097 83 F CA 0.842 59.116 58.000 0.458 0.000 1.264 83 F CB -0.182 38.946 39.000 0.214 0.000 1.001 83 F HN 0.004 nan 8.300 nan 0.000 0.479 84 R N 0.321 121.055 120.500 0.390 0.000 2.075 84 R HA -0.138 4.099 4.340 -0.171 0.000 0.232 84 R C 2.410 178.839 176.300 0.216 0.000 1.126 84 R CA 1.773 58.022 56.100 0.249 0.000 0.963 84 R CB -0.514 29.877 30.300 0.151 0.000 0.858 84 R HN 0.284 nan 8.270 nan 0.000 0.435 85 S N -0.014 115.809 115.700 0.206 0.000 2.414 85 S HA 0.002 4.369 4.470 -0.171 0.000 0.227 85 S C 1.286 175.955 174.600 0.115 0.000 1.022 85 S CA 0.341 58.626 58.200 0.142 0.000 0.958 85 S CB -0.355 62.918 63.200 0.123 0.000 0.797 85 S HN 0.314 nan 8.310 nan 0.000 0.493 86 G N 0.845 109.731 108.800 0.144 0.000 2.380 86 G HA2 0.292 4.149 3.960 -0.171 0.000 0.242 86 G HA3 0.292 4.149 3.960 -0.171 0.000 0.242 86 G C 0.178 175.013 174.900 -0.107 0.000 1.298 86 G CA -0.374 44.678 45.100 -0.080 0.000 0.878 86 G HN 0.534 nan 8.290 nan 0.000 0.542 87 E N 1.014 121.102 120.200 -0.186 0.000 2.340 87 E HA 0.209 4.456 4.350 -0.171 0.000 0.198 87 E C 1.219 177.751 176.600 -0.112 0.000 0.961 87 E CA 0.420 56.780 56.400 -0.067 0.000 0.905 87 E CB 0.792 30.485 29.700 -0.011 0.000 0.884 87 E HN 0.565 nan 8.360 nan 0.000 0.491 88 G N 0.332 108.912 108.800 -0.367 0.000 2.696 88 G HA2 0.549 4.406 3.960 -0.171 0.000 0.295 88 G HA3 0.549 4.406 3.960 -0.171 0.000 0.295 88 G C -1.597 172.911 174.900 -0.653 0.000 1.398 88 G CA -0.684 44.244 45.100 -0.286 0.000 0.920 88 G HN -0.046 nan 8.290 nan 0.000 0.492 89 F N 0.281 120.140 119.950 -0.151 0.000 2.518 89 F HA 0.480 4.925 4.527 -0.137 0.000 0.323 89 F C 0.117 175.633 175.800 -0.473 0.000 1.129 89 F CA -0.767 57.062 58.000 -0.286 0.000 0.920 89 F CB 2.387 41.211 39.000 -0.294 0.000 1.160 89 F HN 0.086 nan 8.300 nan 0.000 0.440 90 L N 3.778 124.824 121.223 -0.296 0.000 2.259 90 L HA 0.304 4.541 4.340 -0.171 0.000 0.288 90 L C -0.403 176.277 176.870 -0.316 0.000 1.051 90 L CA -0.483 54.132 54.840 -0.374 0.000 0.824 90 L CB 0.935 42.716 42.059 -0.463 0.000 1.206 90 L HN 0.699 nan 8.230 nan 0.000 0.429 91 C N 5.884 124.946 119.300 -0.396 0.000 2.200 91 C HA 0.499 4.856 4.460 -0.171 0.000 0.328 91 C C 0.373 175.380 174.990 0.029 0.000 1.148 91 C CA -0.469 58.428 59.018 -0.200 0.000 1.624 91 C CB -0.378 27.228 27.740 -0.224 0.000 2.167 91 C HN 0.539 nan 8.230 nan 0.000 0.484 92 V N 7.919 127.833 119.914 -0.000 0.000 2.439 92 V HA 0.593 4.610 4.120 -0.171 0.000 0.282 92 V C 0.063 176.283 176.094 0.209 0.000 1.039 92 V CA -0.227 62.090 62.300 0.029 0.000 0.913 92 V CB 0.859 32.643 31.823 -0.064 0.000 0.983 92 V HN 0.785 nan 8.190 nan 0.000 0.460 93 F N 1.753 121.798 119.950 0.158 0.000 2.654 93 F HA 0.848 5.270 4.527 -0.176 0.000 0.334 93 F C 0.010 175.911 175.800 0.167 0.000 1.078 93 F CA -1.243 56.877 58.000 0.199 0.000 0.986 93 F CB 1.747 40.929 39.000 0.303 0.000 1.362 93 F HN 0.357 nan 8.300 nan 0.000 0.498 94 S N 1.198 117.065 115.700 0.279 0.000 2.462 94 S HA 0.380 4.748 4.470 -0.171 0.000 0.294 94 S C 1.011 175.776 174.600 0.274 0.000 1.144 94 S CA -0.683 57.591 58.200 0.123 0.000 1.088 94 S CB 0.459 63.745 63.200 0.143 0.000 1.009 94 S HN 0.852 nan 8.310 nan 0.000 0.484 95 I N 3.052 123.683 120.570 0.101 0.000 2.850 95 I HA 0.005 4.073 4.170 -0.171 0.000 0.266 95 I C 1.699 177.916 176.117 0.168 0.000 1.257 95 I CA 1.597 63.025 61.300 0.214 0.000 1.465 95 I CB -0.786 37.278 38.000 0.106 0.000 1.091 95 I HN 0.706 nan 8.210 nan 0.000 0.467 96 T N -2.498 112.136 114.554 0.135 0.000 3.107 96 T HA 0.230 4.477 4.350 -0.171 0.000 0.249 96 T C 0.560 175.333 174.700 0.122 0.000 1.096 96 T CA -0.145 62.017 62.100 0.104 0.000 1.012 96 T CB -0.093 68.822 68.868 0.078 0.000 0.977 96 T HN 0.389 nan 8.240 nan 0.000 0.527 97 E N 0.916 121.222 120.200 0.177 0.000 2.402 97 E HA 0.280 4.528 4.350 -0.171 0.000 0.244 97 E C 0.153 176.879 176.600 0.210 0.000 0.945 97 E CA -0.352 56.152 56.400 0.174 0.000 0.774 97 E CB 1.668 31.475 29.700 0.179 0.000 1.296 97 E HN 0.147 nan 8.360 nan 0.000 0.414 98 M N 2.523 122.212 119.600 0.148 0.000 2.144 98 M HA -0.176 4.201 4.480 -0.171 0.000 0.260 98 M C 1.416 177.818 176.300 0.171 0.000 1.067 98 M CA 2.019 57.405 55.300 0.143 0.000 1.095 98 M CB -0.067 32.582 32.600 0.081 0.000 1.365 98 M HN 0.397 nan 8.290 nan 0.000 0.406 99 E N -0.618 119.666 120.200 0.140 0.000 2.118 99 E HA -0.197 4.050 4.350 -0.171 0.000 0.195 99 E C 1.977 178.670 176.600 0.155 0.000 0.992 99 E CA 1.700 58.173 56.400 0.123 0.000 0.804 99 E CB -0.286 29.477 29.700 0.104 0.000 0.741 99 E HN 0.779 nan 8.360 nan 0.000 0.458 100 S N 0.432 116.264 115.700 0.220 0.000 2.383 100 S HA -0.165 4.202 4.470 -0.171 0.000 0.227 100 S C 1.899 176.680 174.600 0.302 0.000 1.026 100 S CA 0.585 58.963 58.200 0.297 0.000 0.981 100 S CB -0.425 62.982 63.200 0.346 0.000 0.818 100 S HN 0.319 nan 8.310 nan 0.000 0.472 101 F N 3.076 123.048 119.950 0.037 0.000 2.113 101 F HA 0.140 4.568 4.527 -0.164 0.000 0.297 101 F C 2.546 178.244 175.800 -0.171 0.000 1.103 101 F CA 0.871 58.658 58.000 -0.355 0.000 1.248 101 F CB -1.008 37.613 39.000 -0.631 0.000 0.999 101 F HN 0.288 nan 8.300 nan 0.000 0.475 102 A N 0.680 123.442 122.820 -0.096 0.000 1.917 102 A HA -0.165 4.052 4.320 -0.171 0.000 0.219 102 A C 2.390 179.885 177.584 -0.148 0.000 1.182 102 A CA 2.064 54.012 52.037 -0.148 0.000 0.633 102 A CB -1.678 17.316 19.000 -0.009 0.000 0.819 102 A HN 0.541 nan 8.150 nan 0.000 0.448 103 A N -0.315 122.477 122.820 -0.047 0.000 2.070 103 A HA -0.048 4.169 4.320 -0.171 0.000 0.220 103 A C 2.301 179.846 177.584 -0.065 0.000 1.159 103 A CA 2.238 54.225 52.037 -0.084 0.000 0.656 103 A CB -1.371 17.649 19.000 0.034 0.000 0.800 103 A HN 0.825 nan 8.150 nan 0.000 0.453 104 T N -1.864 112.761 114.554 0.118 0.000 2.759 104 T HA -0.068 4.179 4.350 -0.171 0.000 0.269 104 T C 1.899 176.793 174.700 0.323 0.000 1.042 104 T CA 1.597 63.924 62.100 0.379 0.000 1.140 104 T CB -0.630 68.424 68.868 0.309 0.000 0.864 104 T HN 0.595 nan 8.240 nan 0.000 0.455 105 A N 2.322 125.255 122.820 0.187 0.000 1.933 105 A HA -0.135 4.082 4.320 -0.171 0.000 0.218 105 A C 2.203 179.726 177.584 -0.102 0.000 1.175 105 A CA 1.754 53.867 52.037 0.125 0.000 0.628 105 A CB -0.698 18.370 19.000 0.113 0.000 0.814 105 A HN 0.540 nan 8.150 nan 0.000 0.444 106 D N -0.572 119.718 120.400 -0.183 0.000 2.097 106 D HA -0.105 4.432 4.640 -0.171 0.000 0.197 106 D C 1.649 177.795 176.300 -0.256 0.000 0.984 106 D CA 1.170 55.001 54.000 -0.282 0.000 0.826 106 D CB -0.514 40.023 40.800 -0.438 0.000 0.973 106 D HN 0.470 nan 8.370 nan 0.000 0.460 107 F N 1.257 121.219 119.950 0.019 0.000 2.102 107 F HA -0.063 4.354 4.527 -0.184 0.000 0.298 107 F C 2.593 178.291 175.800 -0.169 0.000 1.105 107 F CA 0.738 58.746 58.000 0.014 0.000 1.239 107 F CB -0.692 38.361 39.000 0.088 0.000 0.991 107 F HN -0.142 nan 8.300 nan 0.000 0.474 108 R N 0.652 121.130 120.500 -0.036 0.000 2.081 108 R HA -0.201 4.036 4.340 -0.171 0.000 0.235 108 R C 2.293 178.345 176.300 -0.413 0.000 1.131 108 R CA 1.789 57.679 56.100 -0.350 0.000 0.960 108 R CB -0.435 29.345 30.300 -0.867 0.000 0.856 108 R HN 0.418 nan 8.270 nan 0.000 0.436 109 E N -0.210 119.800 120.200 -0.316 0.000 2.058 109 E HA -0.244 4.003 4.350 -0.171 0.000 0.194 109 E C 1.807 178.301 176.600 -0.177 0.000 0.997 109 E CA 1.301 57.554 56.400 -0.244 0.000 0.801 109 E CB 0.114 29.711 29.700 -0.173 0.000 0.746 109 E HN 0.365 nan 8.360 nan 0.000 0.450 110 Q N 0.230 119.965 119.800 -0.108 0.000 2.119 110 Q HA -0.092 4.145 4.340 -0.171 0.000 0.201 110 Q C 2.340 178.291 176.000 -0.082 0.000 0.972 110 Q CA 0.881 56.697 55.803 0.022 0.000 0.847 110 Q CB -0.208 28.678 28.738 0.246 0.000 0.903 110 Q HN 0.461 nan 8.270 nan 0.000 0.433 111 I N 0.385 120.672 120.570 -0.471 0.000 2.179 111 I HA -0.281 3.786 4.170 -0.171 0.000 0.242 111 I C 2.228 178.102 176.117 -0.405 0.000 1.088 111 I CA 0.962 61.785 61.300 -0.795 0.000 1.357 111 I CB -0.298 36.999 38.000 -1.172 0.000 1.051 111 I HN 0.121 nan 8.210 nan 0.000 0.409 112 L N 0.063 121.076 121.223 -0.350 0.000 2.083 112 L HA -0.200 4.038 4.340 -0.171 0.000 0.209 112 L C 2.752 179.533 176.870 -0.147 0.000 1.083 112 L CA 1.288 55.977 54.840 -0.252 0.000 0.752 112 L CB -0.566 41.320 42.059 -0.289 0.000 0.899 112 L HN 0.199 nan 8.230 nan 0.000 0.433 113 R N -0.332 120.100 120.500 -0.113 0.000 2.081 113 R HA -0.146 4.091 4.340 -0.171 0.000 0.235 113 R C 2.216 178.508 176.300 -0.013 0.000 1.131 113 R CA 1.791 57.861 56.100 -0.051 0.000 0.960 113 R CB -0.389 29.895 30.300 -0.026 0.000 0.856 113 R HN 0.412 nan 8.270 nan 0.000 0.436 114 V N -1.493 118.432 119.914 0.018 0.000 2.535 114 V HA -0.025 3.992 4.120 -0.171 0.000 0.246 114 V C 1.658 177.781 176.094 0.049 0.000 1.045 114 V CA 1.169 63.507 62.300 0.064 0.000 1.058 114 V CB -0.295 31.625 31.823 0.163 0.000 0.689 114 V HN 0.116 nan 8.190 nan 0.000 0.461 115 K N -0.104 120.306 120.400 0.017 0.000 2.314 115 K HA 0.107 4.324 4.320 -0.171 0.000 0.198 115 K C 0.423 177.024 176.600 0.002 0.000 1.045 115 K CA 0.652 56.956 56.287 0.029 0.000 0.988 115 K CB -0.077 32.439 32.500 0.028 0.000 0.783 115 K HN 0.575 nan 8.250 nan 0.000 0.484 116 E N 1.695 121.878 120.200 -0.028 0.000 2.328 116 E HA -0.219 4.029 4.350 -0.171 0.000 0.233 116 E C -0.780 175.801 176.600 -0.031 0.000 1.219 116 E CA 0.692 57.073 56.400 -0.033 0.000 0.717 116 E CB -1.088 28.603 29.700 -0.015 0.000 1.210 116 E HN 0.286 nan 8.360 nan 0.000 0.381 117 D N -0.640 119.733 120.400 -0.047 0.000 2.470 117 D HA 0.119 4.656 4.640 -0.171 0.000 0.233 117 D C 0.324 176.581 176.300 -0.071 0.000 1.372 117 D CA -0.484 53.494 54.000 -0.038 0.000 0.994 117 D CB 0.997 41.795 40.800 -0.003 0.000 1.377 117 D HN 0.050 nan 8.370 nan 0.000 0.586 118 E N 1.766 121.916 120.200 -0.082 0.000 2.418 118 E HA -0.019 4.228 4.350 -0.171 0.000 0.197 118 E C 0.396 176.944 176.600 -0.088 0.000 1.026 118 E CA 0.259 56.587 56.400 -0.120 0.000 0.862 118 E CB 0.213 29.845 29.700 -0.113 0.000 0.799 118 E HN 0.409 nan 8.360 nan 0.000 0.518 119 N N 1.088 119.765 118.700 -0.039 0.000 2.313 119 N HA -0.002 4.636 4.740 -0.171 0.000 0.207 119 N C 0.141 175.667 175.510 0.028 0.000 1.141 119 N CA 0.036 53.083 53.050 -0.005 0.000 0.830 119 N CB 0.831 39.320 38.487 0.005 0.000 1.008 119 N HN -0.028 nan 8.380 nan 0.000 0.481 120 V N 3.173 123.104 119.914 0.028 0.000 2.557 120 V HA 0.042 4.059 4.120 -0.171 0.000 0.301 120 V C -2.047 174.156 176.094 0.182 0.000 1.026 120 V CA -1.117 61.248 62.300 0.109 0.000 1.137 120 V CB 0.394 32.285 31.823 0.113 0.000 0.917 120 V HN 0.065 nan 8.190 nan 0.000 0.484 121 P HA 0.126 nan 4.420 nan 0.000 0.260 121 P C -1.113 176.366 177.300 0.298 0.000 1.185 121 P CA 0.711 63.910 63.100 0.166 0.000 0.763 121 P CB -0.072 31.668 31.700 0.068 0.000 0.776 122 F N 4.290 124.289 119.950 0.081 0.000 2.623 122 F HA 0.449 4.892 4.527 -0.140 0.000 0.323 122 F C -1.963 173.891 175.800 0.091 0.000 1.158 122 F CA -0.866 57.198 58.000 0.106 0.000 1.030 122 F CB 1.136 40.178 39.000 0.069 0.000 1.280 122 F HN -0.024 nan 8.300 nan 0.000 0.474 123 L N 5.978 127.159 121.223 -0.069 0.000 2.362 123 L HA 0.550 4.787 4.340 -0.171 0.000 0.275 123 L C -1.191 175.687 176.870 0.014 0.000 0.998 123 L CA -0.762 54.107 54.840 0.048 0.000 0.820 123 L CB 1.756 43.773 42.059 -0.070 0.000 1.270 123 L HN 0.601 nan 8.230 nan 0.000 0.415 124 L N 4.872 126.304 121.223 0.348 0.000 2.281 124 L HA 0.521 4.758 4.340 -0.171 0.000 0.285 124 L C -0.783 176.309 176.870 0.371 0.000 1.074 124 L CA 0.142 55.275 54.840 0.487 0.000 0.817 124 L CB 1.017 43.491 42.059 0.692 0.000 1.168 124 L HN 0.325 nan 8.230 nan 0.000 0.434 125 V N 5.011 125.053 119.914 0.213 0.000 2.378 125 V HA 0.531 4.549 4.120 -0.171 0.000 0.288 125 V C 0.661 176.582 176.094 -0.287 0.000 1.016 125 V CA -0.498 61.762 62.300 -0.067 0.000 0.840 125 V CB 1.300 33.018 31.823 -0.175 0.000 0.994 125 V HN 0.884 nan 8.190 nan 0.000 0.431 126 G N 3.262 111.794 108.800 -0.447 0.000 2.546 126 G HA2 0.316 4.173 3.960 -0.171 0.000 0.320 126 G HA3 0.316 4.173 3.960 -0.171 0.000 0.320 126 G C -0.202 174.392 174.900 -0.511 0.000 0.984 126 G CA -0.276 44.282 45.100 -0.903 0.000 1.183 126 G HN 0.624 nan 8.290 nan 0.000 0.443 127 N N 1.288 119.716 118.700 -0.454 0.000 2.434 127 N HA 0.274 4.912 4.740 -0.171 0.000 0.266 127 N C 0.568 175.992 175.510 -0.144 0.000 1.223 127 N CA -0.401 52.512 53.050 -0.228 0.000 0.972 127 N CB 0.409 38.808 38.487 -0.147 0.000 1.207 127 N HN 0.497 nan 8.380 nan 0.000 0.525 128 K N -0.949 119.395 120.400 -0.094 0.000 3.200 128 K HA -0.152 4.066 4.320 -0.171 0.000 0.272 128 K C 0.360 176.924 176.600 -0.061 0.000 1.150 128 K CA 0.717 56.969 56.287 -0.058 0.000 0.801 128 K CB -2.452 30.044 32.500 -0.008 0.000 1.269 128 K HN 0.640 nan 8.250 nan 0.000 0.500 129 S N 0.115 115.764 115.700 -0.085 0.000 2.474 129 S HA -0.156 4.211 4.470 -0.171 0.000 0.235 129 S C 1.463 176.028 174.600 -0.057 0.000 0.997 129 S CA 1.181 59.340 58.200 -0.070 0.000 0.949 129 S CB -0.129 63.018 63.200 -0.089 0.000 0.766 129 S HN 0.529 nan 8.310 nan 0.000 0.517 130 D N 1.752 122.110 120.400 -0.070 0.000 2.310 130 D HA -0.089 4.448 4.640 -0.171 0.000 0.212 130 D C 1.135 177.416 176.300 -0.033 0.000 0.965 130 D CA 0.511 54.474 54.000 -0.061 0.000 0.879 130 D CB -0.293 40.453 40.800 -0.091 0.000 0.921 130 D HN 0.478 nan 8.370 nan 0.000 0.510 131 L N 1.025 122.235 121.223 -0.022 0.000 2.978 131 L HA 0.152 4.389 4.340 -0.171 0.000 0.239 131 L C 1.556 178.429 176.870 0.005 0.000 1.293 131 L CA -0.366 54.474 54.840 -0.001 0.000 1.085 131 L CB 0.262 42.329 42.059 0.014 0.000 1.432 131 L HN -0.234 nan 8.230 nan 0.000 0.512 132 E N 1.403 121.602 120.200 -0.002 0.000 2.147 132 E HA -0.262 3.985 4.350 -0.171 0.000 0.199 132 E C 1.530 178.134 176.600 0.007 0.000 1.005 132 E CA 1.808 58.209 56.400 0.002 0.000 0.810 132 E CB 0.022 29.720 29.700 -0.003 0.000 0.736 132 E HN 0.693 nan 8.360 nan 0.000 0.460 133 D N 0.189 120.593 120.400 0.007 0.000 2.309 133 D HA -0.169 4.368 4.640 -0.171 0.000 0.212 133 D C 1.045 177.354 176.300 0.015 0.000 0.968 133 D CA 0.890 54.895 54.000 0.009 0.000 0.882 133 D CB 0.001 40.806 40.800 0.009 0.000 0.918 133 D HN 0.021 nan 8.370 nan 0.000 0.503 134 K N 0.187 120.599 120.400 0.020 0.000 2.438 134 K HA 0.118 4.335 4.320 -0.171 0.000 0.205 134 K C 0.409 177.029 176.600 0.033 0.000 1.033 134 K CA -0.527 55.776 56.287 0.027 0.000 1.089 134 K CB 1.115 33.635 32.500 0.033 0.000 0.857 134 K HN 0.150 nan 8.250 nan 0.000 0.522 135 R N 1.572 122.089 120.500 0.028 0.000 2.522 135 R HA -0.007 4.230 4.340 -0.171 0.000 0.284 135 R C 0.523 176.839 176.300 0.027 0.000 1.032 135 R CA 0.731 56.851 56.100 0.033 0.000 1.049 135 R CB 0.484 30.799 30.300 0.025 0.000 0.956 135 R HN 0.158 nan 8.270 nan 0.000 0.422 136 Q N 2.270 122.092 119.800 0.038 0.000 2.353 136 Q HA 0.142 4.379 4.340 -0.171 0.000 0.240 136 Q C -0.377 175.611 176.000 -0.020 0.000 0.868 136 Q CA 0.163 55.979 55.803 0.021 0.000 0.944 136 Q CB 1.313 30.079 28.738 0.047 0.000 1.104 136 Q HN 0.387 nan 8.270 nan 0.000 0.531 137 V N 2.462 122.363 119.914 -0.021 0.000 2.370 137 V HA 0.201 4.218 4.120 -0.171 0.000 0.283 137 V C 0.160 176.167 176.094 -0.145 0.000 1.023 137 V CA -0.731 61.471 62.300 -0.163 0.000 0.857 137 V CB 1.381 33.095 31.823 -0.181 0.000 0.985 137 V HN 0.210 nan 8.190 nan 0.000 0.443 138 S N 3.997 119.571 115.700 -0.211 0.000 2.576 138 S HA 0.250 4.617 4.470 -0.171 0.000 0.276 138 S C 1.136 175.641 174.600 -0.159 0.000 1.339 138 S CA -0.560 57.554 58.200 -0.143 0.000 1.039 138 S CB 1.537 64.658 63.200 -0.132 0.000 0.902 138 S HN 0.387 nan 8.310 nan 0.000 0.516 139 V N 1.953 121.837 119.914 -0.050 0.000 2.392 139 V HA -0.166 3.851 4.120 -0.171 0.000 0.249 139 V C 2.788 178.827 176.094 -0.091 0.000 1.059 139 V CA 2.389 64.696 62.300 0.012 0.000 1.051 139 V CB -1.410 30.468 31.823 0.091 0.000 0.658 139 V HN 1.046 nan 8.190 nan 0.000 0.455 140 E N 1.090 121.235 120.200 -0.093 0.000 2.048 140 E HA -0.304 3.943 4.350 -0.171 0.000 0.202 140 E C 2.223 178.719 176.600 -0.173 0.000 1.021 140 E CA 2.351 58.688 56.400 -0.105 0.000 0.825 140 E CB -0.458 29.192 29.700 -0.082 0.000 0.756 140 E HN 0.650 nan 8.360 nan 0.000 0.454 141 E N -0.825 119.231 120.200 -0.241 0.000 2.110 141 E HA -0.185 4.062 4.350 -0.171 0.000 0.193 141 E C 1.934 178.325 176.600 -0.349 0.000 0.988 141 E CA 0.923 57.152 56.400 -0.285 0.000 0.804 141 E CB -0.242 29.241 29.700 -0.362 0.000 0.745 141 E HN 0.394 nan 8.360 nan 0.000 0.458 142 A N 1.313 123.800 122.820 -0.555 0.000 1.873 142 A HA -0.185 4.032 4.320 -0.171 0.000 0.215 142 A C 2.014 179.248 177.584 -0.582 0.000 1.186 142 A CA 1.485 53.140 52.037 -0.636 0.000 0.616 142 A CB -0.300 18.094 19.000 -1.010 0.000 0.823 142 A HN 0.090 nan 8.150 nan 0.000 0.442 143 K N -0.337 119.798 120.400 -0.442 0.000 2.057 143 K HA -0.151 4.067 4.320 -0.171 0.000 0.207 143 K C 1.802 178.321 176.600 -0.135 0.000 1.049 143 K CA 1.455 57.640 56.287 -0.171 0.000 0.931 143 K CB -0.237 32.248 32.500 -0.025 0.000 0.714 143 K HN 0.387 nan 8.250 nan 0.000 0.440 144 N N 0.807 119.414 118.700 -0.155 0.000 2.120 144 N HA -0.178 4.459 4.740 -0.171 0.000 0.188 144 N C 1.706 177.095 175.510 -0.202 0.000 1.024 144 N CA 1.121 54.090 53.050 -0.136 0.000 0.852 144 N CB -0.205 38.211 38.487 -0.118 0.000 1.003 144 N HN 0.192 nan 8.380 nan 0.000 0.424 145 R N 0.693 121.019 120.500 -0.290 0.000 2.073 145 R HA -0.008 4.229 4.340 -0.171 0.000 0.234 145 R C 2.018 177.933 176.300 -0.640 0.000 1.134 145 R CA 1.405 57.156 56.100 -0.582 0.000 0.952 145 R CB -0.271 29.613 30.300 -0.695 0.000 0.850 145 R HN 0.179 nan 8.270 nan 0.000 0.433 146 A N 1.081 123.703 122.820 -0.330 0.000 1.883 146 A HA -0.231 3.986 4.320 -0.171 0.000 0.217 146 A C 1.940 179.534 177.584 0.016 0.000 1.186 146 A CA 1.887 53.893 52.037 -0.051 0.000 0.624 146 A CB -0.559 18.507 19.000 0.110 0.000 0.822 146 A HN 0.558 nan 8.150 nan 0.000 0.444 147 E N -0.910 119.274 120.200 -0.027 0.000 2.058 147 E HA -0.270 3.977 4.350 -0.171 0.000 0.194 147 E C 2.284 178.891 176.600 0.011 0.000 0.997 147 E CA 1.369 57.772 56.400 0.005 0.000 0.801 147 E CB -0.208 29.483 29.700 -0.014 0.000 0.746 147 E HN 0.809 nan 8.360 nan 0.000 0.450 148 Q N -0.172 119.597 119.800 -0.051 0.000 2.135 148 Q HA -0.186 4.052 4.340 -0.171 0.000 0.204 148 Q C 1.149 177.257 176.000 0.180 0.000 0.981 148 Q CA 1.326 57.129 55.803 0.001 0.000 0.856 148 Q CB 0.033 28.709 28.738 -0.104 0.000 0.902 148 Q HN 0.357 nan 8.270 nan 0.000 0.425 149 W N 0.621 121.880 121.300 -0.067 0.000 3.256 149 W HA 0.211 4.814 4.660 -0.095 0.000 0.269 149 W C 0.457 176.919 176.519 -0.096 0.000 1.310 149 W CA -0.010 57.261 57.345 -0.122 0.000 1.673 149 W CB -0.699 28.651 29.460 -0.184 0.000 1.115 149 W HN 0.278 nan 8.180 nan 0.000 0.686 150 N N 0.284 119.082 118.700 0.163 0.000 2.740 150 N HA -0.189 4.448 4.740 -0.171 0.000 0.248 150 N C -0.836 174.751 175.510 0.128 0.000 1.062 150 N CA 1.196 54.309 53.050 0.105 0.000 0.704 150 N CB -1.211 37.312 38.487 0.061 0.000 0.968 150 N HN -0.000 nan 8.380 nan 0.000 0.547 151 V N -3.057 116.969 119.914 0.187 0.000 3.102 151 V HA 0.719 4.736 4.120 -0.171 0.000 0.312 151 V C 0.219 176.450 176.094 0.228 0.000 1.135 151 V CA -1.336 61.108 62.300 0.239 0.000 1.022 151 V CB 2.079 34.144 31.823 0.402 0.000 1.056 151 V HN 0.128 nan 8.190 nan 0.000 0.436 152 N N 1.058 119.889 118.700 0.217 0.000 2.530 152 N HA 0.395 5.032 4.740 -0.171 0.000 0.277 152 N C -1.361 174.311 175.510 0.270 0.000 1.168 152 N CA -0.058 53.107 53.050 0.190 0.000 0.979 152 N CB 1.338 39.894 38.487 0.116 0.000 1.141 152 N HN 0.929 nan 8.380 nan 0.000 0.459 153 Y N 0.950 121.313 120.300 0.104 0.000 2.364 153 Y HA 0.498 4.943 4.550 -0.175 0.000 0.340 153 Y C -1.083 174.853 175.900 0.060 0.000 0.975 153 Y CA -0.741 57.426 58.100 0.112 0.000 1.089 153 Y CB 0.918 39.452 38.460 0.123 0.000 1.192 153 Y HN 0.164 nan 8.280 nan 0.000 0.454 154 V N 5.991 125.591 119.914 -0.523 0.000 2.638 154 V HA 0.348 4.365 4.120 -0.171 0.000 0.306 154 V C -0.897 174.766 176.094 -0.718 0.000 1.052 154 V CA -1.121 60.873 62.300 -0.510 0.000 0.885 154 V CB 1.940 33.617 31.823 -0.243 0.000 0.999 154 V HN 0.730 nan 8.190 nan 0.000 0.424 155 E N 2.737 122.592 120.200 -0.576 0.000 2.174 155 E HA 0.562 4.809 4.350 -0.171 0.000 0.282 155 E C -0.309 176.142 176.600 -0.248 0.000 0.992 155 E CA -0.321 55.832 56.400 -0.412 0.000 0.803 155 E CB 1.850 31.386 29.700 -0.274 0.000 1.090 155 E HN 0.853 nan 8.360 nan 0.000 0.396 156 T N -0.661 113.760 114.554 -0.222 0.000 2.930 156 T HA 0.566 4.814 4.350 -0.171 0.000 0.290 156 T C -0.329 174.291 174.700 -0.134 0.000 1.052 156 T CA -0.948 61.059 62.100 -0.155 0.000 1.017 156 T CB 1.876 70.659 68.868 -0.142 0.000 1.137 156 T HN 0.218 nan 8.240 nan 0.000 0.511 157 S N -0.433 115.198 115.700 -0.116 0.000 2.736 157 S HA 0.587 4.954 4.470 -0.171 0.000 0.285 157 S C 1.004 175.513 174.600 -0.152 0.000 1.163 157 S CA -0.213 57.902 58.200 -0.141 0.000 1.025 157 S CB 0.839 63.944 63.200 -0.158 0.000 1.030 157 S HN 1.144 nan 8.310 nan 0.000 0.486 158 A N 4.738 127.473 122.820 -0.142 0.000 2.121 158 A HA 0.023 4.241 4.320 -0.171 0.000 0.218 158 A C 1.947 179.261 177.584 -0.449 0.000 1.154 158 A CA 1.396 53.368 52.037 -0.107 0.000 0.679 158 A CB -0.323 18.736 19.000 0.099 0.000 0.795 158 A HN 0.816 nan 8.150 nan 0.000 0.458 159 K N -0.294 119.594 120.400 -0.852 0.000 2.021 159 K HA -0.103 4.114 4.320 -0.171 0.000 0.205 159 K C 1.883 178.154 176.600 -0.548 0.000 1.047 159 K CA 1.770 57.246 56.287 -1.353 0.000 0.943 159 K CB -0.168 31.678 32.500 -1.090 0.000 0.725 159 K HN 0.542 nan 8.250 nan 0.000 0.439 160 T N -2.195 112.165 114.554 -0.323 0.000 3.107 160 T HA 0.207 4.455 4.350 -0.171 0.000 0.249 160 T C 0.456 175.086 174.700 -0.118 0.000 1.096 160 T CA 0.051 62.046 62.100 -0.175 0.000 1.012 160 T CB -0.003 68.787 68.868 -0.131 0.000 0.977 160 T HN 0.373 nan 8.240 nan 0.000 0.527 161 R N -0.272 120.157 120.500 -0.118 0.000 3.840 161 R HA -0.122 4.115 4.340 -0.171 0.000 0.464 161 R C 0.563 176.838 176.300 -0.042 0.000 0.986 161 R CA 0.560 56.628 56.100 -0.054 0.000 1.305 161 R CB -2.666 27.614 30.300 -0.032 0.000 1.950 161 R HN 0.605 nan 8.270 nan 0.000 0.526 162 A N 1.875 124.654 122.820 -0.068 0.000 2.563 162 A HA 0.138 4.356 4.320 -0.171 0.000 0.256 162 A C 0.781 178.331 177.584 -0.055 0.000 1.056 162 A CA 1.281 53.279 52.037 -0.064 0.000 0.775 162 A CB -0.538 18.414 19.000 -0.081 0.000 0.973 162 A HN 0.583 nan 8.150 nan 0.000 0.516 163 N N 0.605 119.282 118.700 -0.040 0.000 2.713 163 N HA -0.221 4.416 4.740 -0.171 0.000 0.251 163 N C 0.771 176.285 175.510 0.007 0.000 1.117 163 N CA 0.588 53.618 53.050 -0.034 0.000 0.770 163 N CB -1.300 37.139 38.487 -0.081 0.000 1.137 163 N HN 0.447 nan 8.380 nan 0.000 0.566 164 V N 0.270 120.218 119.914 0.057 0.000 2.270 164 V HA -0.201 3.816 4.120 -0.171 0.000 0.245 164 V C 1.909 178.202 176.094 0.331 0.000 1.043 164 V CA 2.169 64.567 62.300 0.164 0.000 1.014 164 V CB -0.295 31.629 31.823 0.168 0.000 0.645 164 V HN 0.281 nan 8.190 nan 0.000 0.447 165 D N -0.061 120.533 120.400 0.323 0.000 2.149 165 D HA -0.197 4.340 4.640 -0.171 0.000 0.198 165 D C 2.115 178.649 176.300 0.390 0.000 0.990 165 D CA 1.477 55.769 54.000 0.486 0.000 0.839 165 D CB -0.233 40.721 40.800 0.257 0.000 0.948 165 D HN 0.444 nan 8.370 nan 0.000 0.460 166 K N 0.816 121.317 120.400 0.167 0.000 2.009 166 K HA -0.172 4.046 4.320 -0.171 0.000 0.210 166 K C 2.100 178.746 176.600 0.076 0.000 1.049 166 K CA 1.892 58.236 56.287 0.094 0.000 0.929 166 K CB -0.055 32.452 32.500 0.011 0.000 0.714 166 K HN 0.140 nan 8.250 nan 0.000 0.440 167 V N -1.253 118.653 119.914 -0.012 0.000 2.343 167 V HA -0.192 3.825 4.120 -0.171 0.000 0.247 167 V C 2.054 177.979 176.094 -0.282 0.000 1.051 167 V CA 1.553 63.743 62.300 -0.185 0.000 1.036 167 V CB -1.051 30.578 31.823 -0.323 0.000 0.654 167 V HN 0.169 nan 8.190 nan 0.000 0.451 168 F N -0.018 119.796 119.950 -0.227 0.000 2.113 168 F HA 0.096 4.524 4.527 -0.166 0.000 0.297 168 F C 2.163 177.790 175.800 -0.289 0.000 1.103 168 F CA 1.941 59.665 58.000 -0.460 0.000 1.248 168 F CB -0.728 37.541 39.000 -1.218 0.000 0.999 168 F HN 0.076 nan 8.300 nan 0.000 0.475 169 F N 0.633 120.586 119.950 0.005 0.000 2.146 169 F HA -0.180 4.244 4.527 -0.171 0.000 0.298 169 F C 2.198 177.984 175.800 -0.024 0.000 1.096 169 F CA 1.432 59.450 58.000 0.030 0.000 1.275 169 F CB -0.737 38.310 39.000 0.078 0.000 1.008 169 F HN -0.104 nan 8.300 nan 0.000 0.480 170 D N -0.020 120.459 120.400 0.132 0.000 2.123 170 D HA -0.173 4.364 4.640 -0.171 0.000 0.196 170 D C 2.236 178.518 176.300 -0.029 0.000 0.992 170 D CA 0.979 55.003 54.000 0.039 0.000 0.833 170 D CB -0.657 40.152 40.800 0.014 0.000 0.954 170 D HN 0.133 nan 8.370 nan 0.000 0.455 171 L N 0.218 121.387 121.223 -0.090 0.000 2.046 171 L HA -0.087 4.150 4.340 -0.171 0.000 0.208 171 L C 2.206 178.982 176.870 -0.156 0.000 1.077 171 L CA 1.509 56.271 54.840 -0.130 0.000 0.747 171 L CB -0.481 41.450 42.059 -0.212 0.000 0.896 171 L HN 0.012 nan 8.230 nan 0.000 0.432 172 M N -1.147 118.344 119.600 -0.182 0.000 2.108 172 M HA -0.254 4.124 4.480 -0.171 0.000 0.261 172 M C 2.410 178.507 176.300 -0.339 0.000 1.066 172 M CA 1.738 56.858 55.300 -0.300 0.000 1.107 172 M CB -0.386 32.077 32.600 -0.229 0.000 1.356 172 M HN 0.228 nan 8.290 nan 0.000 0.406 173 R N 0.041 120.453 120.500 -0.148 0.000 2.091 173 R HA -0.162 4.075 4.340 -0.171 0.000 0.238 173 R C 1.999 178.242 176.300 -0.096 0.000 1.136 173 R CA 1.522 57.570 56.100 -0.087 0.000 0.959 173 R CB -0.351 29.949 30.300 -0.000 0.000 0.856 173 R HN 0.536 nan 8.270 nan 0.000 0.437 174 E N 0.415 120.564 120.200 -0.084 0.000 2.072 174 E HA -0.164 4.083 4.350 -0.171 0.000 0.191 174 E C 2.069 178.622 176.600 -0.078 0.000 0.985 174 E CA 1.057 57.426 56.400 -0.051 0.000 0.801 174 E CB -0.105 29.587 29.700 -0.013 0.000 0.750 174 E HN 0.329 nan 8.360 nan 0.000 0.452 175 I N 1.055 121.533 120.570 -0.153 0.000 2.226 175 I HA -0.276 3.791 4.170 -0.171 0.000 0.245 175 I C 2.786 178.800 176.117 -0.171 0.000 1.100 175 I CA 0.953 62.155 61.300 -0.162 0.000 1.374 175 I CB -0.289 37.575 38.000 -0.226 0.000 1.057 175 I HN 0.047 nan 8.210 nan 0.000 0.413 176 R N 1.595 121.911 120.500 -0.306 0.000 2.081 176 R HA -0.176 4.062 4.340 -0.171 0.000 0.235 176 R C 2.257 178.536 176.300 -0.035 0.000 1.131 176 R CA 1.783 57.799 56.100 -0.141 0.000 0.960 176 R CB -0.299 29.916 30.300 -0.142 0.000 0.856 176 R HN 0.361 nan 8.270 nan 0.000 0.436 177 A N 1.144 123.939 122.820 -0.042 0.000 1.902 177 A HA -0.178 4.039 4.320 -0.171 0.000 0.217 177 A C 2.222 179.808 177.584 0.004 0.000 1.181 177 A CA 1.514 53.547 52.037 -0.008 0.000 0.623 177 A CB -0.488 18.509 19.000 -0.005 0.000 0.818 177 A HN 0.328 nan 8.150 nan 0.000 0.443 178 R N 0.300 120.800 120.500 -0.000 0.000 2.096 178 R HA -0.065 4.173 4.340 -0.171 0.000 0.235 178 R C 1.868 178.182 176.300 0.023 0.000 1.127 178 R CA 2.043 58.152 56.100 0.015 0.000 0.968 178 R CB -0.409 29.903 30.300 0.020 0.000 0.861 178 R HN 0.528 nan 8.270 nan 0.000 0.440 179 K N -0.800 119.616 120.400 0.027 0.000 2.283 179 K HA -0.065 4.152 4.320 -0.171 0.000 0.202 179 K C 1.677 178.300 176.600 0.037 0.000 1.048 179 K CA 1.169 57.482 56.287 0.043 0.000 0.948 179 K CB -0.055 32.488 32.500 0.072 0.000 0.742 179 K HN 0.098 nan 8.250 nan 0.000 0.458 180 M N 1.458 121.077 119.600 0.031 0.000 2.629 180 M HA -0.119 4.258 4.480 -0.171 0.000 0.257 180 M C -0.399 175.916 176.300 0.023 0.000 1.071 180 M CA 1.214 56.530 55.300 0.027 0.000 1.077 180 M CB 0.065 32.679 32.600 0.023 0.000 1.423 180 M HN 0.029 nan 8.290 nan 0.000 0.508 181 E N -0.822 119.392 120.200 0.023 0.000 2.642 181 E HA 0.226 4.473 4.350 -0.171 0.000 0.284 181 E C -1.393 175.220 176.600 0.022 0.000 1.039 181 E CA -0.609 55.804 56.400 0.021 0.000 0.777 181 E CB 0.537 30.248 29.700 0.018 0.000 1.473 181 E HN 0.082 nan 8.360 nan 0.000 0.388 182 D N 0.000 120.414 120.400 0.023 0.000 6.856 182 D HA 0.000 4.537 4.640 -0.171 0.000 0.175 182 D CA 0.000 54.013 54.000 0.021 0.000 0.868 182 D CB 0.000 40.812 40.800 0.020 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683