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 3mbe_1_F DATA FIRST_RESID 5 DATA SEQUENCE RHFVHQFKGE cYFTNGTQRI RLVTRYIYNR EEYLRFDSDV GEYRAVTELG DATA SEQUENCE RHSAEYYNKQ XYXLERTRAE LDTAcRHNYE ETEVPTSLRL EQPNVAISLS DATA SEQUENCE RXXXXXXHNT LVcSVTDFYP AKIKVRWFRN GQEETVGVSS TQLIRNGDWT DATA SEQUENCE FQVLVMLEMT PHQGEVYTcH VEHPSLKSPI TVEWS 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 175.979 176.300 -0.535 0.000 0.893 5 R CA 0.000 55.949 56.100 -0.251 0.000 0.921 5 R CB 0.000 30.155 30.300 -0.241 0.000 0.687 6 H N 0.415 119.160 119.070 -0.541 0.000 2.600 6 H HA 0.597 5.153 4.556 -0.000 0.000 0.357 6 H C -1.236 173.685 175.328 -0.677 0.000 1.106 6 H CA -0.341 55.459 56.048 -0.412 0.000 1.193 6 H CB 1.265 30.917 29.762 -0.183 0.000 1.594 6 H HN 0.239 nan 8.280 nan 0.000 0.526 7 F N 1.232 121.242 119.950 0.100 0.000 2.563 7 F HA 0.657 5.184 4.527 -0.000 0.000 0.316 7 F C -0.566 175.244 175.800 0.017 0.000 1.076 7 F CA -1.000 57.021 58.000 0.036 0.000 0.921 7 F CB 1.658 40.723 39.000 0.108 0.000 1.209 7 F HN 0.197 nan 8.300 nan 0.000 0.462 8 V N 1.564 121.514 119.914 0.060 0.000 2.925 8 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 8 V C -1.400 174.727 176.094 0.055 0.000 1.104 8 V CA -0.625 61.707 62.300 0.053 0.000 0.954 8 V CB 2.401 34.218 31.823 -0.010 0.000 1.022 8 V HN 0.768 nan 8.190 nan 0.000 0.427 9 H N 2.957 122.087 119.070 0.099 0.000 2.865 9 H HA 0.628 5.184 4.556 -0.000 0.000 0.362 9 H C -1.071 174.347 175.328 0.151 0.000 1.114 9 H CA -0.365 55.791 56.048 0.179 0.000 1.208 9 H CB 2.342 32.257 29.762 0.254 0.000 1.727 9 H HN 0.762 nan 8.280 nan 0.000 0.534 10 Q N 2.190 122.276 119.800 0.477 0.000 2.873 10 Q HA 0.549 4.888 4.340 -0.000 0.000 0.297 10 Q C -1.430 174.809 176.000 0.397 0.000 1.064 10 Q CA -1.201 54.791 55.803 0.316 0.000 0.816 10 Q CB 3.120 31.946 28.738 0.146 0.000 1.481 10 Q HN 0.418 nan 8.270 nan 0.000 0.488 11 F N -0.073 119.896 119.950 0.033 0.000 2.651 11 F HA 0.396 4.923 4.527 -0.000 0.000 0.327 11 F C -2.124 173.606 175.800 -0.116 0.000 1.133 11 F CA -0.511 57.423 58.000 -0.111 0.000 1.076 11 F CB 1.224 40.104 39.000 -0.199 0.000 1.315 11 F HN 0.286 nan 8.300 nan 0.000 0.499 12 K N 4.496 124.343 120.400 -0.921 0.000 2.345 12 K HA 0.706 5.026 4.320 -0.000 0.000 0.255 12 K C -0.556 175.465 176.600 -0.965 0.000 0.934 12 K CA -1.149 54.689 56.287 -0.749 0.000 0.801 12 K CB 2.383 34.678 32.500 -0.341 0.000 1.137 12 K HN 0.827 nan 8.250 nan 0.000 0.424 13 G N 2.753 111.100 108.800 -0.756 0.000 2.468 13 G HA2 0.325 4.284 3.960 -0.000 0.000 0.315 13 G HA3 0.325 4.284 3.960 -0.000 0.000 0.315 13 G C -0.849 173.878 174.900 -0.289 0.000 1.203 13 G CA -0.384 44.432 45.100 -0.475 0.000 0.962 13 G HN 0.533 nan 8.290 nan 0.000 0.476 14 E N 0.956 120.989 120.200 -0.279 0.000 2.171 14 E HA 0.450 4.800 4.350 -0.000 0.000 0.271 14 E C -0.903 175.414 176.600 -0.472 0.000 0.916 14 E CA -0.523 55.642 56.400 -0.392 0.000 0.774 14 E CB 2.207 31.643 29.700 -0.439 0.000 1.128 14 E HN 0.376 nan 8.360 nan 0.000 0.403 15 c N 3.567 121.830 118.600 -0.561 0.000 2.316 15 c HA 0.374 4.944 4.570 -0.000 0.000 0.324 15 c C -1.057 172.450 174.090 -0.971 0.000 1.226 15 c CA -0.899 55.040 56.329 -0.650 0.000 1.450 15 c CB -0.696 41.550 42.510 -0.440 0.000 2.123 15 c HN 0.673 nan 8.230 nan 0.000 0.454 16 Y N 2.526 122.463 120.300 -0.605 0.000 2.335 16 Y HA 0.579 5.129 4.550 -0.000 0.000 0.339 16 Y C -0.000 175.536 175.900 -0.607 0.000 0.987 16 Y CA -0.552 57.278 58.100 -0.449 0.000 1.140 16 Y CB 0.422 38.753 38.460 -0.214 0.000 1.173 16 Y HN 0.560 nan 8.280 nan 0.000 0.486 17 F N 1.565 121.516 119.950 0.003 0.000 2.449 17 F HA 0.584 5.111 4.527 -0.000 0.000 0.342 17 F C -0.165 175.587 175.800 -0.081 0.000 1.127 17 F CA -0.925 56.984 58.000 -0.151 0.000 0.975 17 F CB 1.625 40.334 39.000 -0.484 0.000 1.146 17 F HN 0.264 nan 8.300 nan 0.000 0.444 18 T N 2.411 117.013 114.554 0.079 0.000 2.812 18 T HA 0.279 4.629 4.350 -0.000 0.000 0.282 18 T C 0.153 174.878 174.700 0.043 0.000 0.990 18 T CA -0.948 61.187 62.100 0.059 0.000 0.960 18 T CB 1.263 70.149 68.868 0.030 0.000 0.948 18 T HN 0.769 nan 8.240 nan 0.000 0.438 19 N N 1.474 120.205 118.700 0.051 0.000 2.780 19 N HA -0.258 4.482 4.740 -0.000 0.000 0.248 19 N C 0.862 176.408 175.510 0.061 0.000 1.102 19 N CA 1.197 54.278 53.050 0.050 0.000 0.697 19 N CB -1.037 37.471 38.487 0.035 0.000 1.028 19 N HN 1.405 nan 8.380 nan 0.000 0.554 20 G N -0.695 108.149 108.800 0.073 0.000 2.559 20 G HA2 -0.443 3.516 3.960 -0.000 0.000 0.282 20 G HA3 -0.443 3.516 3.960 -0.000 0.000 0.282 20 G C 0.773 175.618 174.900 -0.092 0.000 1.177 20 G CA 1.595 46.747 45.100 0.086 0.000 0.960 20 G HN 0.912 nan 8.290 nan 0.000 0.540 21 T N -1.530 113.034 114.554 0.017 0.000 3.044 21 T HA 0.206 4.556 4.350 -0.000 0.000 0.255 21 T C 2.094 176.817 174.700 0.039 0.000 1.073 21 T CA 1.471 63.582 62.100 0.019 0.000 1.125 21 T CB -0.004 68.924 68.868 0.099 0.000 0.908 21 T HN 0.650 nan 8.240 nan 0.000 0.480 22 Q N 0.709 120.534 119.800 0.042 0.000 2.389 22 Q HA -0.073 4.267 4.340 -0.000 0.000 0.213 22 Q C 0.905 176.920 176.000 0.024 0.000 0.989 22 Q CA 1.001 56.826 55.803 0.035 0.000 0.891 22 Q CB -0.118 28.641 28.738 0.034 0.000 0.923 22 Q HN 0.452 nan 8.270 nan 0.000 0.455 23 R N 0.217 120.728 120.500 0.018 0.000 2.531 23 R HA 0.407 4.747 4.340 -0.000 0.000 0.293 23 R C -1.963 174.328 176.300 -0.014 0.000 1.124 23 R CA -0.053 56.049 56.100 0.004 0.000 0.945 23 R CB 0.775 31.075 30.300 0.000 0.000 1.195 23 R HN -0.062 nan 8.270 nan 0.000 0.433 24 I N 3.429 123.981 120.570 -0.030 0.000 2.545 24 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 24 I C -0.390 175.678 176.117 -0.081 0.000 1.040 24 I CA -1.038 60.201 61.300 -0.102 0.000 1.068 24 I CB 2.232 40.174 38.000 -0.096 0.000 1.251 24 I HN 0.522 nan 8.210 nan 0.000 0.424 25 R N 5.221 125.660 120.500 -0.102 0.000 2.686 25 R HA 0.710 5.050 4.340 -0.000 0.000 0.283 25 R C -2.131 174.174 176.300 0.010 0.000 0.978 25 R CA -0.764 55.329 56.100 -0.011 0.000 0.897 25 R CB 2.279 32.588 30.300 0.015 0.000 1.192 25 R HN 0.529 nan 8.270 nan 0.000 0.457 26 L N 4.651 125.908 121.223 0.056 0.000 2.372 26 L HA 0.478 4.818 4.340 -0.000 0.000 0.273 26 L C -1.644 175.312 176.870 0.143 0.000 0.989 26 L CA -0.462 54.405 54.840 0.044 0.000 0.841 26 L CB 1.769 43.847 42.059 0.032 0.000 1.225 26 L HN 0.397 nan 8.230 nan 0.000 0.414 27 V N 3.334 123.313 119.914 0.108 0.000 3.093 27 V HA 0.798 4.918 4.120 -0.000 0.000 0.320 27 V C -0.120 175.998 176.094 0.040 0.000 1.093 27 V CA -0.416 61.957 62.300 0.122 0.000 1.016 27 V CB 2.148 34.057 31.823 0.144 0.000 1.096 27 V HN 0.845 nan 8.190 nan 0.000 0.452 28 T N 2.645 117.233 114.554 0.057 0.000 3.798 28 T HA 0.371 4.721 4.350 -0.000 0.000 0.339 28 T C -0.855 173.857 174.700 0.021 0.000 0.967 28 T CA -0.652 61.434 62.100 -0.024 0.000 1.046 28 T CB 0.624 69.593 68.868 0.168 0.000 1.092 28 T HN 0.640 nan 8.240 nan 0.000 0.465 29 R N 2.455 122.847 120.500 -0.180 0.000 2.360 29 R HA 0.486 4.825 4.340 -0.000 0.000 0.318 29 R C -1.251 175.001 176.300 -0.080 0.000 0.950 29 R CA -0.882 55.182 56.100 -0.060 0.000 0.837 29 R CB 1.334 31.585 30.300 -0.082 0.000 1.165 29 R HN 0.464 nan 8.270 nan 0.000 0.458 30 Y N 3.423 123.673 120.300 -0.083 0.000 2.350 30 Y HA 0.377 4.927 4.550 -0.000 0.000 0.340 30 Y C 0.469 176.135 175.900 -0.391 0.000 1.006 30 Y CA -0.660 57.386 58.100 -0.089 0.000 1.166 30 Y CB 0.850 39.198 38.460 -0.187 0.000 1.168 30 Y HN 0.365 nan 8.280 nan 0.000 0.502 31 I N 4.507 125.121 120.570 0.074 0.000 2.439 31 I HA 0.160 4.330 4.170 -0.000 0.000 0.285 31 I C -1.016 175.145 176.117 0.072 0.000 1.021 31 I CA -1.068 60.276 61.300 0.073 0.000 1.091 31 I CB 1.275 39.311 38.000 0.061 0.000 1.242 31 I HN 0.481 nan 8.210 nan 0.000 0.439 32 Y N 7.686 128.063 120.300 0.130 0.000 2.309 32 Y HA 0.239 4.789 4.550 -0.000 0.000 0.327 32 Y C 1.249 177.172 175.900 0.038 0.000 1.172 32 Y CA 0.332 58.403 58.100 -0.050 0.000 1.280 32 Y CB 0.456 38.889 38.460 -0.046 0.000 1.234 32 Y HN 0.706 nan 8.280 nan 0.000 0.512 33 N N 2.373 120.676 118.700 -0.661 0.000 1.366 33 N HA -0.406 4.333 4.740 -0.000 0.000 0.141 33 N C 0.973 176.403 175.510 -0.132 0.000 0.460 33 N CA 2.469 55.275 53.050 -0.408 0.000 1.090 33 N CB -0.678 37.550 38.487 -0.433 0.000 1.396 33 N HN 0.796 nan 8.380 nan 0.000 0.443 34 R N 1.978 122.439 120.500 -0.065 0.000 2.476 34 R HA 0.225 4.565 4.340 -0.000 0.000 0.276 34 R C -0.404 175.917 176.300 0.034 0.000 0.941 34 R CA 0.144 56.238 56.100 -0.010 0.000 1.088 34 R CB 0.458 30.749 30.300 -0.015 0.000 1.216 34 R HN 0.470 nan 8.270 nan 0.000 0.533 35 E N 1.389 121.638 120.200 0.081 0.000 2.055 35 E HA 0.040 4.390 4.350 -0.000 0.000 0.274 35 E C -1.060 175.655 176.600 0.191 0.000 0.949 35 E CA -0.382 56.097 56.400 0.131 0.000 0.775 35 E CB 0.807 30.605 29.700 0.163 0.000 1.097 35 E HN 0.163 nan 8.360 nan 0.000 0.404 36 E N 4.299 124.570 120.200 0.118 0.000 2.376 36 E HA -0.082 4.268 4.350 -0.000 0.000 0.266 36 E C -0.466 176.217 176.600 0.138 0.000 1.009 36 E CA 0.179 56.626 56.400 0.078 0.000 0.902 36 E CB 0.427 30.143 29.700 0.026 0.000 0.972 36 E HN 0.750 nan 8.360 nan 0.000 0.439 37 Y N 2.990 123.349 120.300 0.098 0.000 2.494 37 Y HA 0.331 4.880 4.550 -0.000 0.000 0.271 37 Y C -0.477 175.465 175.900 0.069 0.000 1.113 37 Y CA -0.678 57.465 58.100 0.072 0.000 1.240 37 Y CB 0.444 38.939 38.460 0.059 0.000 1.268 37 Y HN 0.359 nan 8.280 nan 0.000 0.510 38 L N 1.866 122.870 121.223 -0.364 0.000 2.301 38 L HA 0.733 5.073 4.340 -0.000 0.000 0.264 38 L C -0.892 175.991 176.870 0.022 0.000 1.016 38 L CA -1.370 53.390 54.840 -0.133 0.000 0.821 38 L CB 2.189 44.033 42.059 -0.358 0.000 1.346 38 L HN 0.286 nan 8.230 nan 0.000 0.429 39 R N 3.118 123.716 120.500 0.163 0.000 2.678 39 R HA 0.209 4.549 4.340 -0.000 0.000 0.267 39 R C -2.215 174.202 176.300 0.196 0.000 1.173 39 R CA -0.507 55.715 56.100 0.203 0.000 1.061 39 R CB 0.750 31.100 30.300 0.084 0.000 1.262 39 R HN 0.598 nan 8.270 nan 0.000 0.427 40 F N 3.761 123.731 119.950 0.033 0.000 2.410 40 F HA 0.366 4.893 4.527 -0.000 0.000 0.348 40 F C -0.420 175.310 175.800 -0.117 0.000 1.106 40 F CA 0.085 57.938 58.000 -0.244 0.000 1.163 40 F CB 1.033 39.743 39.000 -0.484 0.000 1.129 40 F HN 0.416 nan 8.300 nan 0.000 0.516 41 D N 3.430 123.465 120.400 -0.607 0.000 2.542 41 D HA 0.114 4.754 4.640 -0.000 0.000 0.252 41 D C 0.734 176.751 176.300 -0.473 0.000 1.222 41 D CA -0.004 53.810 54.000 -0.310 0.000 0.895 41 D CB 1.927 42.604 40.800 -0.206 0.000 1.207 41 D HN 0.601 nan 8.370 nan 0.000 0.558 42 S N 2.972 118.617 115.700 -0.092 0.000 2.387 42 S HA -0.226 4.244 4.470 -0.000 0.000 0.230 42 S C 1.153 175.700 174.600 -0.089 0.000 1.035 42 S CA 1.265 59.479 58.200 0.023 0.000 1.014 42 S CB -0.021 63.272 63.200 0.154 0.000 0.836 42 S HN 0.407 nan 8.310 nan 0.000 0.466 43 D N 1.526 121.869 120.400 -0.096 0.000 2.092 43 D HA -0.055 4.585 4.640 -0.000 0.000 0.193 43 D C 2.181 178.410 176.300 -0.119 0.000 0.994 43 D CA 1.440 55.387 54.000 -0.089 0.000 0.828 43 D CB -0.826 39.924 40.800 -0.083 0.000 0.963 43 D HN 0.355 nan 8.370 nan 0.000 0.450 44 V N -0.404 119.406 119.914 -0.173 0.000 2.287 44 V HA -0.071 4.049 4.120 -0.000 0.000 0.248 44 V C 2.051 178.023 176.094 -0.203 0.000 1.053 44 V CA 1.967 64.159 62.300 -0.180 0.000 1.027 44 V CB -0.767 30.929 31.823 -0.213 0.000 0.646 44 V HN 0.530 nan 8.190 nan 0.000 0.447 45 G N 0.387 108.989 108.800 -0.330 0.000 2.179 45 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 45 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 45 G C 0.071 174.767 174.900 -0.340 0.000 0.990 45 G CA 0.352 45.294 45.100 -0.263 0.000 0.646 45 G HN 0.783 nan 8.290 nan 0.000 0.517 46 E N -1.413 118.465 120.200 -0.537 0.000 2.439 46 E HA 0.615 4.965 4.350 -0.000 0.000 0.279 46 E C -1.059 175.317 176.600 -0.374 0.000 1.077 46 E CA -1.396 54.805 56.400 -0.331 0.000 0.849 46 E CB 0.624 30.300 29.700 -0.041 0.000 1.408 46 E HN 0.118 nan 8.360 nan 0.000 0.457 47 Y N 0.542 120.855 120.300 0.021 0.000 2.411 47 Y HA 0.354 4.904 4.550 -0.000 0.000 0.333 47 Y C 0.287 176.197 175.900 0.018 0.000 1.186 47 Y CA 0.016 58.160 58.100 0.072 0.000 1.381 47 Y CB 0.845 39.412 38.460 0.178 0.000 1.273 47 Y HN 0.154 nan 8.280 nan 0.000 0.546 48 R N 2.054 122.654 120.500 0.167 0.000 2.514 48 R HA 0.539 4.879 4.340 -0.000 0.000 0.296 48 R C -0.615 175.742 176.300 0.095 0.000 1.012 48 R CA -1.118 55.037 56.100 0.092 0.000 0.897 48 R CB 1.618 31.932 30.300 0.023 0.000 1.184 48 R HN 0.785 nan 8.270 nan 0.000 0.440 49 A N 1.697 124.569 122.820 0.088 0.000 2.507 49 A HA 0.229 4.549 4.320 -0.000 0.000 0.235 49 A C 0.814 178.439 177.584 0.068 0.000 1.070 49 A CA 0.046 52.134 52.037 0.085 0.000 0.768 49 A CB 0.455 19.492 19.000 0.061 0.000 1.011 49 A HN 0.496 nan 8.150 nan 0.000 0.502 50 V N 0.553 120.518 119.914 0.085 0.000 3.359 50 V HA 0.130 4.250 4.120 -0.000 0.000 0.270 50 V C 0.828 176.968 176.094 0.075 0.000 1.583 50 V CA 1.290 63.630 62.300 0.066 0.000 1.019 50 V CB 0.104 31.961 31.823 0.057 0.000 0.831 50 V HN 1.224 nan 8.190 nan 0.000 0.426 51 T N -3.450 111.168 114.554 0.107 0.000 2.831 51 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 51 T C 0.445 175.176 174.700 0.051 0.000 1.070 51 T CA -0.206 61.943 62.100 0.083 0.000 1.010 51 T CB 2.370 71.304 68.868 0.111 0.000 1.264 51 T HN -0.128 nan 8.240 nan 0.000 0.532 52 E N -0.583 119.627 120.200 0.017 0.000 2.418 52 E HA 0.084 4.434 4.350 -0.000 0.000 0.197 52 E C 1.541 178.112 176.600 -0.047 0.000 1.026 52 E CA 0.303 56.689 56.400 -0.023 0.000 0.862 52 E CB -0.392 29.293 29.700 -0.025 0.000 0.799 52 E HN 0.538 nan 8.360 nan 0.000 0.518 53 L N -0.882 120.317 121.223 -0.040 0.000 2.072 53 L HA 0.126 4.466 4.340 -0.000 0.000 0.205 53 L C 1.706 178.485 176.870 -0.151 0.000 1.079 53 L CA 1.880 56.633 54.840 -0.145 0.000 0.752 53 L CB -0.487 41.432 42.059 -0.234 0.000 0.906 53 L HN 0.175 nan 8.230 nan 0.000 0.436 54 G N -1.554 107.262 108.800 0.028 0.000 3.949 54 G HA2 0.095 4.055 3.960 -0.000 0.000 0.295 54 G HA3 0.095 4.055 3.960 -0.000 0.000 0.295 54 G C 1.284 176.240 174.900 0.093 0.000 1.286 54 G CA -0.138 45.070 45.100 0.179 0.000 1.171 54 G HN 0.253 nan 8.290 nan 0.000 0.586 55 R N -0.464 120.018 120.500 -0.030 0.000 2.062 55 R HA -0.035 4.304 4.340 -0.000 0.000 0.229 55 R C 1.524 177.724 176.300 -0.167 0.000 1.128 55 R CA 0.933 56.947 56.100 -0.144 0.000 0.960 55 R CB -0.037 30.080 30.300 -0.305 0.000 0.855 55 R HN 0.370 nan 8.270 nan 0.000 0.432 56 H N -0.528 118.574 119.070 0.053 0.000 2.553 56 H HA 0.212 4.767 4.556 -0.000 0.000 0.265 56 H C 1.887 177.277 175.328 0.103 0.000 0.964 56 H CA 0.441 56.525 56.048 0.060 0.000 1.156 56 H CB 0.602 30.379 29.762 0.026 0.000 1.411 56 H HN 0.198 nan 8.280 nan 0.000 0.558 57 S N 0.871 116.697 115.700 0.211 0.000 2.368 57 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 57 S C 2.446 177.249 174.600 0.338 0.000 1.030 57 S CA 0.914 59.286 58.200 0.288 0.000 0.999 57 S CB -0.057 63.312 63.200 0.282 0.000 0.844 57 S HN 0.550 nan 8.310 nan 0.000 0.459 58 A N 1.550 124.495 122.820 0.209 0.000 1.940 58 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 58 A C 1.921 179.637 177.584 0.219 0.000 1.176 58 A CA 1.794 53.945 52.037 0.190 0.000 0.631 58 A CB -0.636 18.461 19.000 0.162 0.000 0.814 58 A HN 0.606 nan 8.150 nan 0.000 0.446 59 E N -1.673 118.652 120.200 0.208 0.000 2.058 59 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 59 E C 1.890 178.590 176.600 0.168 0.000 0.997 59 E CA 1.608 58.114 56.400 0.177 0.000 0.801 59 E CB -0.384 29.421 29.700 0.175 0.000 0.746 59 E HN 0.771 nan 8.360 nan 0.000 0.450 60 Y N 0.510 120.849 120.300 0.064 0.000 2.060 60 Y HA -0.325 4.225 4.550 -0.000 0.000 0.276 60 Y C 2.065 177.903 175.900 -0.104 0.000 1.127 60 Y CA 1.764 59.837 58.100 -0.045 0.000 1.104 60 Y CB -0.693 37.726 38.460 -0.068 0.000 0.983 60 Y HN 0.019 nan 8.280 nan 0.000 0.483 61 Y N 0.759 121.034 120.300 -0.042 0.000 2.193 61 Y HA -0.323 4.227 4.550 -0.000 0.000 0.285 61 Y C 2.469 178.302 175.900 -0.112 0.000 1.166 61 Y CA 1.889 59.877 58.100 -0.187 0.000 1.181 61 Y CB -0.816 37.187 38.460 -0.763 0.000 0.976 61 Y HN 0.269 nan 8.280 nan 0.000 0.520 62 N N 0.232 119.044 118.700 0.186 0.000 2.120 62 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 62 N C 1.892 177.449 175.510 0.077 0.000 1.024 62 N CA 1.486 54.700 53.050 0.273 0.000 0.852 62 N CB -0.361 38.276 38.487 0.251 0.000 1.003 62 N HN 0.287 nan 8.380 nan 0.000 0.424 63 K N 1.223 121.587 120.400 -0.060 0.000 2.002 63 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 63 K C 0.912 177.343 176.600 -0.282 0.000 1.048 63 K CA 1.150 57.342 56.287 -0.158 0.000 0.930 63 K CB -0.088 32.290 32.500 -0.203 0.000 0.714 63 K HN 0.092 nan 8.250 nan 0.000 0.438 69 E N 0.325 120.618 120.200 0.155 0.000 2.028 69 E HA -0.258 4.091 4.350 -0.000 0.000 0.190 69 E C 2.046 178.694 176.600 0.080 0.000 0.984 69 E CA 1.521 57.983 56.400 0.102 0.000 0.800 69 E CB 0.116 29.855 29.700 0.067 0.000 0.758 69 E HN 0.412 nan 8.360 nan 0.000 0.448 70 R N 0.255 120.805 120.500 0.084 0.000 2.075 70 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 70 R C 2.142 178.448 176.300 0.010 0.000 1.126 70 R CA 2.290 58.422 56.100 0.055 0.000 0.963 70 R CB -0.864 29.481 30.300 0.075 0.000 0.858 70 R HN 0.050 nan 8.270 nan 0.000 0.435 71 T N 0.585 115.138 114.554 -0.002 0.000 2.699 71 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 71 T C 1.778 176.275 174.700 -0.337 0.000 1.036 71 T CA 1.834 63.808 62.100 -0.211 0.000 1.147 71 T CB -0.250 68.427 68.868 -0.319 0.000 0.862 71 T HN 0.350 nan 8.240 nan 0.000 0.446 72 R N 0.715 121.130 120.500 -0.142 0.000 2.120 72 R HA 0.042 4.382 4.340 -0.000 0.000 0.234 72 R C 2.600 178.906 176.300 0.011 0.000 1.123 72 R CA 1.222 57.332 56.100 0.016 0.000 0.975 72 R CB -0.279 30.108 30.300 0.146 0.000 0.866 72 R HN 0.381 nan 8.270 nan 0.000 0.446 73 A N 0.616 123.435 122.820 -0.002 0.000 2.081 73 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 73 A C 1.595 179.179 177.584 -0.000 0.000 1.158 73 A CA 0.409 52.454 52.037 0.013 0.000 0.724 73 A CB -0.034 18.978 19.000 0.020 0.000 0.826 73 A HN 0.231 nan 8.150 nan 0.000 0.463 74 E N -0.335 119.844 120.200 -0.035 0.000 2.284 74 E HA -0.238 4.111 4.350 -0.000 0.000 0.200 74 E C 1.752 178.350 176.600 -0.003 0.000 1.008 74 E CA 1.122 57.505 56.400 -0.027 0.000 0.829 74 E CB -0.301 29.361 29.700 -0.064 0.000 0.744 74 E HN 0.694 nan 8.360 nan 0.000 0.491 75 L N 0.837 122.056 121.223 -0.007 0.000 2.093 75 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 75 L C 1.419 178.325 176.870 0.059 0.000 1.085 75 L CA 1.555 56.407 54.840 0.020 0.000 0.755 75 L CB 0.175 42.253 42.059 0.031 0.000 0.904 75 L HN -0.003 nan 8.230 nan 0.000 0.435 76 D N -2.041 118.396 120.400 0.062 0.000 2.392 76 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 76 D C 1.744 178.102 176.300 0.097 0.000 1.046 76 D CA 1.227 55.277 54.000 0.084 0.000 0.865 76 D CB 0.429 41.268 40.800 0.065 0.000 0.969 76 D HN 0.480 nan 8.370 nan 0.000 0.509 77 T N -2.608 111.989 114.554 0.073 0.000 3.022 77 T HA 0.480 4.830 4.350 -0.000 0.000 0.250 77 T C 1.501 176.242 174.700 0.069 0.000 1.060 77 T CA 0.393 62.521 62.100 0.048 0.000 1.013 77 T CB 0.813 69.686 68.868 0.008 0.000 0.982 77 T HN 0.039 nan 8.240 nan 0.000 0.508 78 A N -0.121 122.768 122.820 0.116 0.000 1.917 78 A HA 0.414 4.734 4.320 -0.000 0.000 0.200 78 A C 2.179 179.893 177.584 0.217 0.000 1.671 78 A CA 0.378 52.508 52.037 0.154 0.000 1.034 78 A CB -0.507 18.549 19.000 0.093 0.000 1.057 78 A HN 0.489 nan 8.150 nan 0.000 0.507 79 c N -0.264 118.451 118.600 0.192 0.000 2.667 79 c HA 0.037 4.606 4.570 -0.000 0.000 0.287 79 c C 2.606 176.937 174.090 0.401 0.000 1.256 79 c CA 1.435 57.944 56.329 0.300 0.000 1.738 79 c CB -1.079 41.505 42.510 0.123 0.000 2.113 79 c HN 0.747 nan 8.230 nan 0.000 0.470 80 R N 0.606 121.285 120.500 0.298 0.000 2.133 80 R HA -0.254 4.086 4.340 -0.000 0.000 0.245 80 R C 2.111 178.560 176.300 0.248 0.000 1.137 80 R CA 2.717 58.975 56.100 0.264 0.000 0.947 80 R CB -1.059 29.351 30.300 0.184 0.000 0.865 80 R HN 0.815 nan 8.270 nan 0.000 0.437 81 H N -0.238 118.914 119.070 0.138 0.000 2.270 81 H HA -0.047 4.508 4.556 -0.000 0.000 0.299 81 H C 1.753 177.138 175.328 0.094 0.000 1.077 81 H CA 2.411 58.518 56.048 0.098 0.000 1.294 81 H CB -0.461 29.344 29.762 0.072 0.000 1.371 81 H HN 0.325 nan 8.280 nan 0.000 0.491 82 N N -0.582 118.135 118.700 0.029 0.000 2.061 82 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 82 N C 1.716 177.171 175.510 -0.092 0.000 1.030 82 N CA 1.605 54.621 53.050 -0.057 0.000 0.856 82 N CB -0.737 37.823 38.487 0.122 0.000 1.023 82 N HN 0.480 nan 8.380 nan 0.000 0.424 83 Y N 1.509 121.704 120.300 -0.175 0.000 2.070 83 Y HA -0.193 4.357 4.550 -0.000 0.000 0.279 83 Y C 2.168 177.936 175.900 -0.221 0.000 1.134 83 Y CA 1.765 59.667 58.100 -0.331 0.000 1.113 83 Y CB -0.136 38.001 38.460 -0.538 0.000 0.981 83 Y HN 0.138 nan 8.280 nan 0.000 0.487 84 E N -0.593 119.594 120.200 -0.021 0.000 2.153 84 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 84 E C 1.777 178.279 176.600 -0.164 0.000 0.988 84 E CA 1.359 57.713 56.400 -0.076 0.000 0.811 84 E CB 0.021 29.741 29.700 0.033 0.000 0.746 84 E HN 0.557 nan 8.360 nan 0.000 0.466 85 E N -1.003 119.056 120.200 -0.235 0.000 2.413 85 E HA -0.004 4.346 4.350 -0.000 0.000 0.203 85 E C 1.789 178.247 176.600 -0.236 0.000 0.957 85 E CA 0.981 57.230 56.400 -0.250 0.000 0.950 85 E CB 0.992 30.467 29.700 -0.375 0.000 0.957 85 E HN 0.268 nan 8.360 nan 0.000 0.497 86 T N -1.854 112.549 114.554 -0.251 0.000 2.980 86 T HA 0.118 4.467 4.350 -0.000 0.000 0.252 86 T C 1.334 175.931 174.700 -0.171 0.000 0.962 86 T CA -0.076 61.916 62.100 -0.180 0.000 0.932 86 T CB 0.410 69.193 68.868 -0.141 0.000 1.188 86 T HN -0.201 nan 8.240 nan 0.000 0.500 87 E N 1.234 121.300 120.200 -0.224 0.000 2.099 87 E HA 0.172 4.522 4.350 -0.000 0.000 0.191 87 E C 2.393 178.808 176.600 -0.308 0.000 0.962 87 E CA 0.684 56.939 56.400 -0.242 0.000 0.826 87 E CB -0.525 29.003 29.700 -0.287 0.000 0.788 87 E HN 0.335 nan 8.360 nan 0.000 0.461 88 V N 2.096 121.750 119.914 -0.433 0.000 2.282 88 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 88 V C -0.889 175.078 176.094 -0.213 0.000 1.057 88 V CA 2.068 64.139 62.300 -0.381 0.000 1.032 88 V CB -1.320 30.282 31.823 -0.369 0.000 0.645 88 V HN 0.171 nan 8.190 nan 0.000 0.447 89 P HA 0.029 nan 4.420 nan 0.000 0.249 89 P C 1.118 178.347 177.300 -0.118 0.000 1.229 89 P CA 1.230 64.255 63.100 -0.126 0.000 0.788 89 P CB 0.100 31.733 31.700 -0.112 0.000 1.072 90 T N -6.099 108.374 114.554 -0.135 0.000 3.330 90 T HA 0.156 4.505 4.350 -0.000 0.000 0.240 90 T C 1.923 176.540 174.700 -0.138 0.000 0.988 90 T CA 0.491 62.505 62.100 -0.144 0.000 1.253 90 T CB -0.819 67.951 68.868 -0.165 0.000 1.163 90 T HN -0.258 nan 8.240 nan 0.000 0.382 91 S N 1.623 117.258 115.700 -0.108 0.000 2.345 91 S HA 0.204 4.674 4.470 -0.000 0.000 0.220 91 S C 2.032 176.695 174.600 0.104 0.000 1.031 91 S CA 1.196 59.396 58.200 0.001 0.000 0.996 91 S CB -0.687 62.601 63.200 0.148 0.000 0.882 91 S HN 0.399 nan 8.310 nan 0.000 0.445 92 L N 0.828 122.068 121.223 0.029 0.000 2.191 92 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 92 L C 1.694 178.592 176.870 0.045 0.000 1.103 92 L CA 0.668 55.533 54.840 0.042 0.000 0.769 92 L CB -0.364 41.652 42.059 -0.072 0.000 0.908 92 L HN 0.126 nan 8.230 nan 0.000 0.438 93 R N 1.377 121.877 120.500 0.001 0.000 4.113 93 R HA 0.289 4.629 4.340 -0.000 0.000 0.179 93 R C -1.388 174.936 176.300 0.039 0.000 1.781 93 R CA 0.280 56.380 56.100 -0.000 0.000 1.402 93 R CB -0.612 29.663 30.300 -0.041 0.000 1.375 93 R HN 0.189 nan 8.270 nan 0.000 0.786 94 L N 1.685 123.014 121.223 0.176 0.000 4.768 94 L HA 0.064 4.404 4.340 -0.000 0.000 0.254 94 L C -1.338 175.654 176.870 0.204 0.000 1.073 94 L CA -0.565 54.415 54.840 0.234 0.000 1.079 94 L CB 1.383 43.546 42.059 0.172 0.000 1.842 94 L HN 0.337 nan 8.230 nan 0.000 0.495 95 E N 3.024 123.387 120.200 0.271 0.000 2.199 95 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 95 E C -1.126 175.537 176.600 0.104 0.000 0.899 95 E CA -0.731 55.774 56.400 0.175 0.000 0.772 95 E CB 2.701 32.508 29.700 0.179 0.000 1.155 95 E HN 0.456 nan 8.360 nan 0.000 0.408 96 Q N 2.434 122.262 119.800 0.047 0.000 2.259 96 Q HA 0.355 4.695 4.340 -0.000 0.000 0.249 96 Q C -2.130 173.851 176.000 -0.030 0.000 0.914 96 Q CA -1.745 54.041 55.803 -0.029 0.000 0.904 96 Q CB 0.843 29.579 28.738 -0.004 0.000 1.213 96 Q HN 0.164 nan 8.270 nan 0.000 0.428 97 P HA 0.137 nan 4.420 nan 0.000 0.277 97 P C -0.824 176.455 177.300 -0.035 0.000 1.271 97 P CA -0.566 62.490 63.100 -0.072 0.000 0.795 97 P CB 0.644 32.161 31.700 -0.305 0.000 1.101 98 N N -0.107 118.592 118.700 -0.000 0.000 3.012 98 N HA 0.186 4.926 4.740 -0.000 0.000 0.270 98 N C -1.162 174.340 175.510 -0.014 0.000 1.469 98 N CA -0.239 52.813 53.050 0.004 0.000 0.928 98 N CB -0.020 38.487 38.487 0.033 0.000 1.219 98 N HN 0.032 nan 8.380 nan 0.000 0.492 99 V N 0.908 120.795 119.914 -0.045 0.000 2.446 99 V HA 0.488 4.607 4.120 -0.000 0.000 0.276 99 V C 0.566 176.647 176.094 -0.021 0.000 1.030 99 V CA -0.395 61.868 62.300 -0.061 0.000 1.033 99 V CB 0.258 32.027 31.823 -0.091 0.000 0.993 99 V HN 0.527 nan 8.190 nan 0.000 0.477 100 A N 6.779 129.592 122.820 -0.012 0.000 2.611 100 A HA 0.642 4.962 4.320 -0.000 0.000 0.282 100 A C -0.606 177.000 177.584 0.036 0.000 1.114 100 A CA -0.568 51.486 52.037 0.028 0.000 0.800 100 A CB 0.536 19.558 19.000 0.037 0.000 1.325 100 A HN 0.727 nan 8.150 nan 0.000 0.411 101 I N 1.936 122.545 120.570 0.066 0.000 2.588 101 I HA 0.267 4.437 4.170 -0.000 0.000 0.283 101 I C 1.050 177.193 176.117 0.044 0.000 1.119 101 I CA 0.320 61.651 61.300 0.052 0.000 1.419 101 I CB 1.399 39.460 38.000 0.102 0.000 1.394 101 I HN 0.655 nan 8.210 nan 0.000 0.562 102 S N 5.955 121.630 115.700 -0.043 0.000 2.894 102 S HA 0.820 5.290 4.470 -0.000 0.000 0.298 102 S C -1.079 173.427 174.600 -0.157 0.000 1.054 102 S CA -0.571 57.617 58.200 -0.021 0.000 0.903 102 S CB 1.498 64.700 63.200 0.004 0.000 1.356 102 S HN 0.428 nan 8.310 nan 0.000 0.626 103 L N 1.805 122.982 121.223 -0.076 0.000 2.565 103 L HA 0.520 4.859 4.340 -0.000 0.000 0.261 103 L C -0.093 176.746 176.870 -0.052 0.000 0.932 103 L CA -0.003 54.766 54.840 -0.118 0.000 0.878 103 L CB 1.660 43.713 42.059 -0.010 0.000 1.333 103 L HN 0.896 nan 8.230 nan 0.000 0.409 104 S N 4.180 119.834 115.700 -0.077 0.000 2.527 104 S HA 0.096 4.566 4.470 -0.000 0.000 0.274 104 S C 0.726 175.317 174.600 -0.015 0.000 1.349 104 S CA 0.262 58.436 58.200 -0.045 0.000 1.011 104 S CB 0.093 63.260 63.200 -0.054 0.000 0.837 104 S HN 1.042 nan 8.310 nan 0.000 0.524 113 N N 1.187 119.869 118.700 -0.031 0.000 2.538 113 N HA 0.591 5.331 4.740 -0.000 0.000 0.292 113 N C -0.561 174.876 175.510 -0.121 0.000 1.262 113 N CA -0.456 52.553 53.050 -0.069 0.000 0.976 113 N CB 1.733 40.178 38.487 -0.069 0.000 1.161 113 N HN 0.520 nan 8.380 nan 0.000 0.598 114 T N 0.642 115.101 114.554 -0.158 0.000 2.991 114 T HA 0.288 4.638 4.350 -0.000 0.000 0.303 114 T C 0.078 174.609 174.700 -0.282 0.000 1.015 114 T CA -0.534 61.439 62.100 -0.211 0.000 1.007 114 T CB 1.115 69.904 68.868 -0.133 0.000 1.034 114 T HN 0.226 nan 8.240 nan 0.000 0.446 115 L N 3.321 124.303 121.223 -0.402 0.000 2.598 115 L HA 0.251 4.590 4.340 -0.000 0.000 0.241 115 L C 0.125 176.913 176.870 -0.138 0.000 1.244 115 L CA -0.498 54.075 54.840 -0.445 0.000 1.198 115 L CB 0.202 41.810 42.059 -0.751 0.000 1.448 115 L HN 0.557 nan 8.230 nan 0.000 0.406 116 V N 0.974 120.831 119.914 -0.095 0.000 2.484 116 V HA -0.184 3.936 4.120 -0.000 0.000 0.276 116 V C 0.797 176.924 176.094 0.055 0.000 0.976 116 V CA 0.270 62.574 62.300 0.006 0.000 1.141 116 V CB 0.074 31.887 31.823 -0.016 0.000 0.975 116 V HN 0.733 nan 8.190 nan 0.000 0.466 117 c N 7.111 125.793 118.600 0.136 0.000 2.146 117 c HA 0.505 5.075 4.570 -0.000 0.000 0.338 117 c C 0.976 175.047 174.090 -0.031 0.000 1.074 117 c CA -0.636 55.711 56.329 0.031 0.000 1.527 117 c CB -1.283 41.154 42.510 -0.121 0.000 1.915 117 c HN 0.874 nan 8.230 nan 0.000 0.453 118 S N 3.401 119.094 115.700 -0.012 0.000 2.562 118 S HA 0.416 4.886 4.470 -0.000 0.000 0.281 118 S C -0.141 174.443 174.600 -0.028 0.000 1.333 118 S CA -0.308 57.890 58.200 -0.003 0.000 1.052 118 S CB 1.063 64.275 63.200 0.020 0.000 0.884 118 S HN 0.718 nan 8.310 nan 0.000 0.506 119 V N 3.490 123.398 119.914 -0.011 0.000 2.439 119 V HA 0.364 4.484 4.120 -0.000 0.000 0.277 119 V C 0.254 176.408 176.094 0.100 0.000 1.008 119 V CA -0.736 61.543 62.300 -0.036 0.000 0.846 119 V CB 0.981 32.709 31.823 -0.159 0.000 1.031 119 V HN 1.044 nan 8.190 nan 0.000 0.441 120 T N -0.394 114.238 114.554 0.129 0.000 2.950 120 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 120 T C -0.389 174.478 174.700 0.279 0.000 1.035 120 T CA -0.545 61.689 62.100 0.222 0.000 1.028 120 T CB 1.683 70.623 68.868 0.121 0.000 1.109 120 T HN 0.579 nan 8.240 nan 0.000 0.514 121 D N 1.098 121.637 120.400 0.231 0.000 3.082 121 D HA -0.128 4.512 4.640 -0.000 0.000 0.234 121 D C -0.549 175.888 176.300 0.227 0.000 1.159 121 D CA 0.988 55.071 54.000 0.138 0.000 0.875 121 D CB -1.429 39.420 40.800 0.082 0.000 0.946 121 D HN 0.630 nan 8.370 nan 0.000 0.411 122 F N -0.971 119.019 119.950 0.066 0.000 2.675 122 F HA 0.821 5.347 4.527 -0.000 0.000 0.324 122 F C -1.258 174.706 175.800 0.274 0.000 1.106 122 F CA -1.444 56.588 58.000 0.054 0.000 0.970 122 F CB 1.580 40.470 39.000 -0.185 0.000 1.385 122 F HN -0.036 nan 8.300 nan 0.000 0.489 123 Y N 1.462 121.946 120.300 0.306 0.000 2.465 123 Y HA 0.441 4.991 4.550 -0.000 0.000 0.323 123 Y C -2.804 173.384 175.900 0.480 0.000 1.191 123 Y CA -1.608 56.672 58.100 0.300 0.000 1.082 123 Y CB 2.314 40.828 38.460 0.090 0.000 1.334 123 Y HN 0.509 nan 8.280 nan 0.000 0.449 124 P HA 0.198 nan 4.420 nan 0.000 0.339 124 P C -0.216 177.213 177.300 0.216 0.000 1.376 124 P CA 0.754 63.648 63.100 -0.344 0.000 0.797 124 P CB 0.643 32.195 31.700 -0.246 0.000 1.872 125 A N -1.948 120.905 122.820 0.055 0.000 2.267 125 A HA 0.072 4.391 4.320 -0.000 0.000 0.213 125 A C 1.174 178.792 177.584 0.056 0.000 1.192 125 A CA 0.129 52.115 52.037 -0.084 0.000 0.851 125 A CB -0.663 17.970 19.000 -0.612 0.000 0.881 125 A HN 0.383 nan 8.150 nan 0.000 0.494 126 K N 0.836 121.233 120.400 -0.005 0.000 2.416 126 K HA 0.485 4.805 4.320 -0.000 0.000 0.283 126 K C -0.899 175.654 176.600 -0.078 0.000 1.037 126 K CA 0.251 56.493 56.287 -0.075 0.000 0.995 126 K CB 0.150 32.567 32.500 -0.138 0.000 0.938 126 K HN 0.396 nan 8.250 nan 0.000 0.475 127 I N 2.424 122.973 120.570 -0.036 0.000 3.105 127 I HA 0.283 4.453 4.170 -0.000 0.000 0.309 127 I C -1.808 174.270 176.117 -0.064 0.000 1.438 127 I CA -0.911 60.367 61.300 -0.036 0.000 0.938 127 I CB 2.100 40.072 38.000 -0.047 0.000 1.328 127 I HN 0.608 nan 8.210 nan 0.000 0.522 128 K N 3.143 123.489 120.400 -0.091 0.000 2.619 128 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 128 K C -1.769 174.759 176.600 -0.119 0.000 0.987 128 K CA -0.523 55.718 56.287 -0.078 0.000 0.844 128 K CB 2.409 34.887 32.500 -0.037 0.000 1.237 128 K HN 0.244 nan 8.250 nan 0.000 0.447 129 V N 3.989 123.831 119.914 -0.120 0.000 2.235 129 V HA 0.342 4.462 4.120 -0.000 0.000 0.266 129 V C -0.119 175.868 176.094 -0.178 0.000 1.055 129 V CA -0.849 61.344 62.300 -0.179 0.000 0.844 129 V CB 0.336 32.039 31.823 -0.198 0.000 1.097 129 V HN 0.604 nan 8.190 nan 0.000 0.453 130 R N 1.960 122.377 120.500 -0.138 0.000 2.532 130 R HA 0.543 4.883 4.340 -0.000 0.000 0.272 130 R C -1.044 175.053 176.300 -0.337 0.000 1.032 130 R CA -0.320 55.662 56.100 -0.196 0.000 1.089 130 R CB 1.594 31.784 30.300 -0.182 0.000 1.098 130 R HN 0.556 nan 8.270 nan 0.000 0.526 131 W N 0.912 121.976 121.300 -0.394 0.000 2.627 131 W HA 0.466 5.126 4.660 -0.000 0.000 0.339 131 W C -0.806 175.389 176.519 -0.540 0.000 1.058 131 W CA -0.366 56.793 57.345 -0.309 0.000 1.223 131 W CB 1.246 30.592 29.460 -0.190 0.000 1.389 131 W HN 0.336 nan 8.180 nan 0.000 0.541 132 F N 1.413 121.682 119.950 0.532 0.000 2.588 132 F HA 0.515 5.042 4.527 -0.000 0.000 0.314 132 F C -0.141 175.905 175.800 0.410 0.000 1.069 132 F CA -1.304 56.901 58.000 0.341 0.000 0.931 132 F CB 2.319 41.447 39.000 0.214 0.000 1.260 132 F HN 0.052 nan 8.300 nan 0.000 0.465 133 R N 2.312 123.114 120.500 0.503 0.000 2.472 133 R HA 0.331 4.671 4.340 -0.000 0.000 0.294 133 R C -0.701 175.719 176.300 0.199 0.000 1.243 133 R CA -0.289 56.031 56.100 0.366 0.000 1.023 133 R CB 0.075 30.566 30.300 0.317 0.000 1.157 133 R HN 0.738 nan 8.270 nan 0.000 0.530 134 N N 2.747 121.515 118.700 0.112 0.000 2.735 134 N HA -0.192 4.547 4.740 -0.000 0.000 0.248 134 N C 0.385 175.927 175.510 0.054 0.000 1.083 134 N CA 1.646 54.726 53.050 0.050 0.000 0.703 134 N CB -0.948 37.553 38.487 0.023 0.000 1.005 134 N HN 1.068 nan 8.380 nan 0.000 0.550 135 G N -1.431 107.408 108.800 0.064 0.000 2.143 135 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.249 135 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.249 135 G C -0.130 174.784 174.900 0.024 0.000 0.981 135 G CA 0.602 45.666 45.100 -0.060 0.000 0.665 135 G HN 0.472 nan 8.290 nan 0.000 0.528 136 Q N 0.118 120.056 119.800 0.229 0.000 2.337 136 Q HA 0.603 4.943 4.340 -0.000 0.000 0.266 136 Q C -0.058 176.236 176.000 0.490 0.000 1.023 136 Q CA -0.572 55.407 55.803 0.293 0.000 0.829 136 Q CB 1.463 30.302 28.738 0.169 0.000 1.306 136 Q HN 0.475 nan 8.270 nan 0.000 0.449 137 E N 1.881 122.342 120.200 0.436 0.000 2.373 137 E HA 0.087 4.437 4.350 -0.000 0.000 0.267 137 E C -0.734 175.895 176.600 0.048 0.000 1.032 137 E CA -0.006 56.467 56.400 0.122 0.000 0.889 137 E CB 0.698 30.438 29.700 0.066 0.000 0.984 137 E HN 0.389 nan 8.360 nan 0.000 0.425 138 E N 2.370 122.552 120.200 -0.029 0.000 2.210 138 E HA 0.161 4.511 4.350 -0.000 0.000 0.266 138 E C -0.245 176.343 176.600 -0.020 0.000 0.883 138 E CA -0.323 56.075 56.400 -0.003 0.000 0.761 138 E CB 2.013 31.711 29.700 -0.004 0.000 1.156 138 E HN 0.680 nan 8.360 nan 0.000 0.412 139 T N -2.517 112.027 114.554 -0.017 0.000 3.043 139 T HA 0.205 4.555 4.350 -0.000 0.000 0.272 139 T C 0.612 175.297 174.700 -0.025 0.000 0.990 139 T CA -0.133 61.957 62.100 -0.017 0.000 0.897 139 T CB 0.185 69.046 68.868 -0.011 0.000 1.111 139 T HN 0.131 nan 8.240 nan 0.000 0.529 140 V N 1.049 120.941 119.914 -0.037 0.000 2.532 140 V HA 0.751 4.871 4.120 -0.000 0.000 0.295 140 V C 1.695 177.740 176.094 -0.081 0.000 1.041 140 V CA -0.005 62.266 62.300 -0.048 0.000 0.926 140 V CB 0.516 32.316 31.823 -0.038 0.000 0.992 140 V HN 0.542 nan 8.190 nan 0.000 0.457 141 G N 3.091 111.843 108.800 -0.081 0.000 2.562 141 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.241 141 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.241 141 G C 0.397 175.227 174.900 -0.117 0.000 1.120 141 G CA 0.243 45.278 45.100 -0.108 0.000 0.673 141 G HN 1.022 nan 8.290 nan 0.000 0.519 142 V N 2.486 122.331 119.914 -0.114 0.000 2.442 142 V HA 0.414 4.534 4.120 -0.000 0.000 0.272 142 V C 1.130 177.214 176.094 -0.017 0.000 0.989 142 V CA 0.961 63.217 62.300 -0.073 0.000 1.123 142 V CB 0.582 32.409 31.823 0.007 0.000 1.008 142 V HN 0.731 nan 8.190 nan 0.000 0.469 143 S N 4.117 119.808 115.700 -0.015 0.000 2.713 143 S HA 0.768 5.238 4.470 -0.000 0.000 0.277 143 S C -0.014 174.604 174.600 0.031 0.000 1.168 143 S CA 0.169 58.368 58.200 -0.001 0.000 0.994 143 S CB 1.771 64.962 63.200 -0.016 0.000 1.054 143 S HN 0.940 nan 8.310 nan 0.000 0.555 144 S N -0.450 115.260 115.700 0.017 0.000 2.643 144 S HA 0.662 5.132 4.470 -0.000 0.000 0.270 144 S C -0.991 173.614 174.600 0.009 0.000 1.166 144 S CA -0.216 57.996 58.200 0.020 0.000 0.815 144 S CB 0.987 64.195 63.200 0.014 0.000 1.139 144 S HN 1.156 nan 8.310 nan 0.000 0.472 145 T N 0.022 114.582 114.554 0.011 0.000 2.940 145 T HA 0.611 4.960 4.350 -0.000 0.000 0.288 145 T C -0.689 174.012 174.700 0.001 0.000 1.045 145 T CA -0.768 61.336 62.100 0.007 0.000 1.018 145 T CB 1.207 70.084 68.868 0.015 0.000 1.151 145 T HN 0.647 nan 8.240 nan 0.000 0.529 146 Q N 0.777 120.574 119.800 -0.005 0.000 2.313 146 Q HA 0.296 4.635 4.340 -0.000 0.000 0.266 146 Q C -0.108 175.879 176.000 -0.020 0.000 0.989 146 Q CA -0.435 55.356 55.803 -0.019 0.000 0.890 146 Q CB 0.757 29.483 28.738 -0.021 0.000 1.200 146 Q HN 0.573 nan 8.270 nan 0.000 0.396 147 L N 3.699 124.892 121.223 -0.050 0.000 2.795 147 L HA -0.190 4.150 4.340 -0.000 0.000 0.290 147 L C -0.599 176.237 176.870 -0.056 0.000 1.206 147 L CA 0.605 55.390 54.840 -0.091 0.000 0.919 147 L CB 0.171 42.078 42.059 -0.254 0.000 1.227 147 L HN 0.535 nan 8.230 nan 0.000 0.483 148 I N 5.858 126.442 120.570 0.025 0.000 2.304 148 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 148 I C 0.447 176.683 176.117 0.198 0.000 1.018 148 I CA -0.057 61.291 61.300 0.078 0.000 1.260 148 I CB 1.087 39.133 38.000 0.076 0.000 1.390 148 I HN 0.490 nan 8.210 nan 0.000 0.475 149 R N 5.420 126.036 120.500 0.193 0.000 2.210 149 R HA 0.217 4.557 4.340 -0.000 0.000 0.338 149 R C 0.708 177.041 176.300 0.055 0.000 1.062 149 R CA -0.257 55.994 56.100 0.252 0.000 0.902 149 R CB 0.412 30.835 30.300 0.205 0.000 1.050 149 R HN 0.599 nan 8.270 nan 0.000 0.461 150 N N 2.642 121.325 118.700 -0.028 0.000 2.300 150 N HA -0.034 4.705 4.740 -0.000 0.000 0.179 150 N C 1.175 176.639 175.510 -0.077 0.000 1.016 150 N CA 1.359 54.378 53.050 -0.052 0.000 0.876 150 N CB 0.330 38.777 38.487 -0.066 0.000 0.979 150 N HN 0.898 nan 8.380 nan 0.000 0.432 151 G N 1.167 109.880 108.800 -0.146 0.000 2.308 151 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.221 151 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.221 151 G C 0.018 174.846 174.900 -0.119 0.000 1.032 151 G CA 0.410 45.422 45.100 -0.147 0.000 0.623 151 G HN 0.507 nan 8.290 nan 0.000 0.506 152 D N -0.495 119.870 120.400 -0.058 0.000 2.663 152 D HA 0.336 4.976 4.640 -0.000 0.000 0.243 152 D C 0.711 177.067 176.300 0.093 0.000 1.218 152 D CA -0.576 53.452 54.000 0.046 0.000 0.846 152 D CB -0.868 39.942 40.800 0.017 0.000 1.014 152 D HN 0.687 nan 8.370 nan 0.000 0.476 153 W N -0.329 120.801 121.300 -0.285 0.000 3.834 153 W HA -0.260 4.400 4.660 -0.000 0.000 0.320 153 W C 0.118 176.352 176.519 -0.475 0.000 1.201 153 W CA 0.938 58.010 57.345 -0.455 0.000 0.701 153 W CB -2.586 26.562 29.460 -0.520 0.000 2.264 153 W HN 0.365 nan 8.180 nan 0.000 1.413 154 T N -3.284 111.091 114.554 -0.298 0.000 2.906 154 T HA 0.828 5.178 4.350 -0.000 0.000 0.295 154 T C -0.394 173.968 174.700 -0.562 0.000 1.075 154 T CA -0.877 61.024 62.100 -0.331 0.000 1.005 154 T CB 2.439 71.228 68.868 -0.131 0.000 1.136 154 T HN -0.092 nan 8.240 nan 0.000 0.498 155 F N 0.441 120.136 119.950 -0.425 0.000 2.671 155 F HA 0.824 5.351 4.527 -0.000 0.000 0.373 155 F C 0.180 175.754 175.800 -0.376 0.000 1.122 155 F CA -0.725 56.904 58.000 -0.617 0.000 1.082 155 F CB 1.770 40.020 39.000 -1.250 0.000 1.399 155 F HN 1.000 nan 8.300 nan 0.000 0.509 156 Q N 0.123 120.024 119.800 0.169 0.000 2.736 156 Q HA 0.621 4.961 4.340 -0.000 0.000 0.273 156 Q C -2.602 173.568 176.000 0.283 0.000 0.948 156 Q CA -0.775 55.242 55.803 0.355 0.000 0.854 156 Q CB 2.232 31.081 28.738 0.185 0.000 1.569 156 Q HN 0.681 nan 8.270 nan 0.000 0.405 157 V N 2.618 122.672 119.914 0.233 0.000 3.023 157 V HA 0.546 4.666 4.120 -0.000 0.000 0.294 157 V C -1.977 174.154 176.094 0.061 0.000 1.324 157 V CA -0.643 61.730 62.300 0.122 0.000 0.979 157 V CB 2.191 34.081 31.823 0.112 0.000 1.093 157 V HN 0.788 nan 8.190 nan 0.000 0.434 158 L N 6.148 127.396 121.223 0.041 0.000 2.298 158 L HA 0.692 5.032 4.340 -0.000 0.000 0.284 158 L C -0.665 176.224 176.870 0.032 0.000 1.013 158 L CA -0.904 53.953 54.840 0.029 0.000 0.824 158 L CB 1.662 43.739 42.059 0.031 0.000 1.221 158 L HN 0.379 nan 8.230 nan 0.000 0.418 159 V N 3.622 123.560 119.914 0.039 0.000 2.239 159 V HA 0.261 4.381 4.120 -0.000 0.000 0.267 159 V C 0.616 176.875 176.094 0.275 0.000 1.056 159 V CA -0.463 61.895 62.300 0.097 0.000 0.830 159 V CB 0.657 32.479 31.823 -0.001 0.000 1.090 159 V HN 0.710 nan 8.190 nan 0.000 0.459 160 M N 3.666 123.362 119.600 0.160 0.000 1.887 160 M HA 0.384 4.864 4.480 -0.000 0.000 0.205 160 M C -0.336 175.964 176.300 -0.000 0.000 1.315 160 M CA 0.204 55.556 55.300 0.086 0.000 0.919 160 M CB 0.058 32.647 32.600 -0.018 0.000 1.230 160 M HN 0.478 nan 8.290 nan 0.000 0.381 161 L N 0.297 121.343 121.223 -0.295 0.000 2.929 161 L HA 0.333 4.673 4.340 -0.000 0.000 0.246 161 L C -1.277 175.303 176.870 -0.483 0.000 0.960 161 L CA -0.196 54.287 54.840 -0.595 0.000 1.056 161 L CB 0.846 42.042 42.059 -1.439 0.000 1.437 161 L HN 0.707 nan 8.230 nan 0.000 0.514 162 E N 4.274 124.290 120.200 -0.307 0.000 2.324 162 E HA 0.622 4.972 4.350 -0.000 0.000 0.271 162 E C -0.462 175.997 176.600 -0.235 0.000 1.028 162 E CA 0.247 56.513 56.400 -0.222 0.000 0.890 162 E CB 0.534 30.152 29.700 -0.137 0.000 1.004 162 E HN 0.582 nan 8.360 nan 0.000 0.431 163 M N 0.936 120.410 119.600 -0.209 0.000 2.833 163 M HA 0.428 4.907 4.480 -0.000 0.000 0.270 163 M C -1.070 175.170 176.300 -0.099 0.000 1.209 163 M CA -0.944 54.255 55.300 -0.169 0.000 0.826 163 M CB 1.481 33.914 32.600 -0.277 0.000 1.657 163 M HN 0.169 nan 8.290 nan 0.000 0.492 164 T N -1.395 113.111 114.554 -0.080 0.000 2.823 164 T HA 0.929 5.279 4.350 -0.000 0.000 0.279 164 T C -2.846 171.730 174.700 -0.207 0.000 0.998 164 T CA -1.475 60.568 62.100 -0.096 0.000 0.994 164 T CB 1.111 69.948 68.868 -0.051 0.000 0.960 164 T HN 0.640 nan 8.240 nan 0.000 0.448 165 P HA 0.367 nan 4.420 nan 0.000 0.295 165 P C -0.721 176.524 177.300 -0.091 0.000 1.397 165 P CA -0.604 62.482 63.100 -0.022 0.000 0.903 165 P CB 0.309 32.134 31.700 0.208 0.000 1.028 166 H N 1.264 120.393 119.070 0.098 0.000 2.548 166 H HA 0.212 4.767 4.556 -0.000 0.000 0.331 166 H C 0.515 175.859 175.328 0.025 0.000 1.093 166 H CA -0.428 55.648 56.048 0.048 0.000 1.367 166 H CB 0.704 30.483 29.762 0.027 0.000 1.455 166 H HN 0.382 nan 8.280 nan 0.000 0.519 167 Q N 0.630 120.506 119.800 0.127 0.000 2.310 167 Q HA 0.115 4.455 4.340 -0.000 0.000 0.315 167 Q C 1.184 177.204 176.000 0.033 0.000 1.081 167 Q CA 1.584 57.417 55.803 0.050 0.000 0.981 167 Q CB 0.008 28.764 28.738 0.031 0.000 1.184 167 Q HN 1.026 nan 8.270 nan 0.000 0.389 168 G N 2.655 111.450 108.800 -0.009 0.000 2.225 168 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.254 168 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.254 168 G C 0.078 174.954 174.900 -0.041 0.000 0.988 168 G CA 0.211 45.297 45.100 -0.023 0.000 0.625 168 G HN 0.631 nan 8.290 nan 0.000 0.527 169 E N 0.306 120.475 120.200 -0.051 0.000 2.360 169 E HA 0.475 4.825 4.350 -0.000 0.000 0.269 169 E C -0.168 176.279 176.600 -0.253 0.000 1.022 169 E CA -0.281 56.031 56.400 -0.147 0.000 0.887 169 E CB 1.265 30.860 29.700 -0.175 0.000 0.990 169 E HN 0.194 nan 8.360 nan 0.000 0.426 170 V N 5.448 125.211 119.914 -0.251 0.000 2.483 170 V HA 0.343 4.462 4.120 -0.000 0.000 0.295 170 V C -1.273 174.704 176.094 -0.195 0.000 1.035 170 V CA -0.305 61.906 62.300 -0.149 0.000 0.896 170 V CB 0.694 32.504 31.823 -0.022 0.000 0.986 170 V HN 0.583 nan 8.190 nan 0.000 0.447 171 Y N 2.519 122.993 120.300 0.290 0.000 2.621 171 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 171 Y C 0.373 176.523 175.900 0.417 0.000 1.074 171 Y CA -1.008 57.319 58.100 0.378 0.000 1.149 171 Y CB 2.513 41.225 38.460 0.420 0.000 1.302 171 Y HN 0.506 nan 8.280 nan 0.000 0.501 172 T N 0.577 115.569 114.554 0.731 0.000 3.172 172 T HA 0.195 4.545 4.350 -0.000 0.000 0.320 172 T C -1.721 173.123 174.700 0.239 0.000 1.085 172 T CA -0.588 61.792 62.100 0.466 0.000 1.052 172 T CB 0.898 70.029 68.868 0.439 0.000 1.107 172 T HN 0.741 nan 8.240 nan 0.000 0.458 173 c N 4.347 122.879 118.600 -0.114 0.000 2.246 173 c HA 0.581 5.151 4.570 -0.000 0.000 0.329 173 c C 0.040 174.047 174.090 -0.140 0.000 1.221 173 c CA -0.341 55.672 56.329 -0.526 0.000 1.697 173 c CB -1.567 40.573 42.510 -0.616 0.000 2.312 173 c HN 1.026 nan 8.230 nan 0.000 0.509 174 H N 4.192 123.163 119.070 -0.165 0.000 2.623 174 H HA 0.621 5.177 4.556 -0.000 0.000 0.299 174 H C -0.864 174.416 175.328 -0.080 0.000 1.052 174 H CA -0.217 55.836 56.048 0.008 0.000 1.231 174 H CB 0.782 30.730 29.762 0.309 0.000 1.389 174 H HN 0.486 nan 8.280 nan 0.000 0.469 175 V N 5.629 125.275 119.914 -0.446 0.000 2.435 175 V HA 0.277 4.397 4.120 -0.000 0.000 0.290 175 V C -0.179 175.678 176.094 -0.396 0.000 1.030 175 V CA -0.713 61.362 62.300 -0.375 0.000 0.881 175 V CB 1.562 33.211 31.823 -0.289 0.000 0.983 175 V HN 0.826 nan 8.190 nan 0.000 0.445 176 E N 3.873 123.910 120.200 -0.271 0.000 2.176 176 E HA 0.550 4.899 4.350 -0.000 0.000 0.267 176 E C -1.022 175.550 176.600 -0.046 0.000 0.893 176 E CA -0.546 55.761 56.400 -0.155 0.000 0.761 176 E CB 2.020 31.659 29.700 -0.101 0.000 1.133 176 E HN 0.708 nan 8.360 nan 0.000 0.409 177 H N 2.558 121.555 119.070 -0.123 0.000 3.016 177 H HA 0.222 4.778 4.556 -0.000 0.000 0.362 177 H C -2.211 173.100 175.328 -0.029 0.000 1.233 177 H CA -2.120 53.878 56.048 -0.085 0.000 1.124 177 H CB 2.360 32.051 29.762 -0.117 0.000 1.850 177 H HN 0.242 nan 8.280 nan 0.000 0.549 178 P HA -0.101 nan 4.420 nan 0.000 0.221 178 P C 1.205 178.556 177.300 0.084 0.000 1.150 178 P CA 1.405 64.445 63.100 -0.100 0.000 0.800 178 P CB 0.178 31.770 31.700 -0.180 0.000 0.787 179 S N -1.249 114.647 115.700 0.326 0.000 2.555 179 S HA 0.020 4.490 4.470 -0.000 0.000 0.230 179 S C 0.593 175.279 174.600 0.142 0.000 0.978 179 S CA 0.229 58.585 58.200 0.260 0.000 0.934 179 S CB -1.040 62.347 63.200 0.311 0.000 0.766 179 S HN 0.042 nan 8.310 nan 0.000 0.533 180 L N 0.934 122.230 121.223 0.122 0.000 2.325 180 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 180 L C 0.477 177.369 176.870 0.037 0.000 1.004 180 L CA -1.058 53.816 54.840 0.057 0.000 0.823 180 L CB 1.777 43.854 42.059 0.031 0.000 1.236 180 L HN -0.140 nan 8.230 nan 0.000 0.415 181 K N 0.457 120.874 120.400 0.029 0.000 2.025 181 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 181 K C 0.881 177.494 176.600 0.020 0.000 1.049 181 K CA 0.742 57.042 56.287 0.023 0.000 0.933 181 K CB -0.065 32.447 32.500 0.020 0.000 0.714 181 K HN 0.415 nan 8.250 nan 0.000 0.438 182 S N 1.322 117.033 115.700 0.018 0.000 2.438 182 S HA 0.367 4.837 4.470 -0.000 0.000 0.316 182 S C -2.618 171.987 174.600 0.008 0.000 1.084 182 S CA -2.226 55.986 58.200 0.020 0.000 1.107 182 S CB 0.390 63.602 63.200 0.020 0.000 0.981 182 S HN -0.124 nan 8.310 nan 0.000 0.466 183 P HA 0.041 nan 4.420 nan 0.000 0.263 183 P C -0.410 176.850 177.300 -0.065 0.000 1.168 183 P CA 0.229 63.290 63.100 -0.065 0.000 0.759 183 P CB 0.222 31.911 31.700 -0.019 0.000 0.782 184 I N 2.293 122.786 120.570 -0.128 0.000 2.575 184 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 184 I C 0.572 176.654 176.117 -0.058 0.000 1.085 184 I CA 0.494 61.742 61.300 -0.085 0.000 1.403 184 I CB 0.667 38.602 38.000 -0.110 0.000 1.409 184 I HN 0.410 nan 8.210 nan 0.000 0.557 185 T N 2.801 117.361 114.554 0.010 0.000 2.971 185 T HA 0.624 4.974 4.350 -0.000 0.000 0.304 185 T C -0.780 173.952 174.700 0.053 0.000 1.038 185 T CA -0.730 61.408 62.100 0.064 0.000 1.007 185 T CB 1.628 70.572 68.868 0.127 0.000 1.055 185 T HN 0.181 nan 8.240 nan 0.000 0.451 186 V N 2.542 122.490 119.914 0.057 0.000 2.531 186 V HA 0.523 4.643 4.120 -0.000 0.000 0.301 186 V C -0.296 175.898 176.094 0.166 0.000 1.034 186 V CA -0.755 61.596 62.300 0.084 0.000 0.865 186 V CB 1.804 33.656 31.823 0.048 0.000 0.995 186 V HN 0.984 nan 8.190 nan 0.000 0.424 187 E N 2.530 122.849 120.200 0.199 0.000 2.232 187 E HA 0.604 4.953 4.350 -0.000 0.000 0.264 187 E C -1.606 175.224 176.600 0.383 0.000 0.973 187 E CA -0.645 55.922 56.400 0.278 0.000 0.849 187 E CB 2.628 32.438 29.700 0.185 0.000 1.198 187 E HN 0.618 nan 8.360 nan 0.000 0.407 188 W N 1.286 122.710 121.300 0.206 0.000 3.624 188 W HA 0.290 4.950 4.660 -0.000 0.000 0.312 188 W C -1.038 175.589 176.519 0.180 0.000 1.203 188 W CA -0.252 57.215 57.345 0.203 0.000 1.225 188 W CB 1.307 30.933 29.460 0.276 0.000 1.321 188 W HN 0.592 nan 8.180 nan 0.000 0.506 189 S N 0.000 115.472 115.700 -0.380 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 57.995 58.200 -0.342 0.000 1.107 189 S CB 0.000 63.063 63.200 -0.228 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517