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 2br4_1_C DATA FIRST_RESID 2 DATA SEQUENCE NDYSRQNFLD LNLFRGLGED PAYHPPVLTD RPRDWPLDRW AEAPRDLGYS DATA SEQUENCE DFSPYQWRGL RMLKDPDTQA VYHDMLWELR PRTIVELGVY NGGSLAWFRD DATA SEQUENCE LTKIMGIDCQ VIGIDRDLSR CQIPASDMEN ITLHQGDCSD LTTFEHLREM DATA SEQUENCE AHPLIFIDDA HANTFNIMKW AVDHLLEEGD YFIIEDMIPY WYRYAPQLFS DATA SEQUENCE EYLGAFRDVL SMDMLYANAS SQLDRGVLRR VA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.423 175.510 -0.145 0.000 1.280 2 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 2 N CB 0.000 38.413 38.487 -0.124 0.000 1.341 3 D N -0.107 120.303 120.400 0.016 0.000 2.221 3 D HA -0.195 4.445 4.640 0.001 0.000 0.204 3 D C 1.738 178.051 176.300 0.021 0.000 0.982 3 D CA 1.315 55.320 54.000 0.009 0.000 0.857 3 D CB -0.022 40.820 40.800 0.071 0.000 0.934 3 D HN 0.712 nan 8.370 nan 0.000 0.475 4 Y N 0.479 120.860 120.300 0.136 0.000 2.274 4 Y HA -0.146 4.405 4.550 0.001 0.000 0.290 4 Y C 2.149 178.159 175.900 0.183 0.000 1.145 4 Y CA 1.301 59.565 58.100 0.275 0.000 1.203 4 Y CB -1.004 37.620 38.460 0.274 0.000 0.984 4 Y HN -0.026 nan 8.280 nan 0.000 0.533 5 S N -0.114 115.163 115.700 -0.705 0.000 2.522 5 S HA 0.052 4.522 4.470 0.001 0.000 0.227 5 S C 1.460 175.934 174.600 -0.210 0.000 0.986 5 S CA -0.067 57.868 58.200 -0.440 0.000 0.929 5 S CB -0.152 62.691 63.200 -0.596 0.000 0.769 5 S HN 0.407 nan 8.310 nan 0.000 0.529 6 R N 0.855 121.242 120.500 -0.188 0.000 2.359 6 R HA 0.419 4.759 4.340 0.001 0.000 0.231 6 R C 0.182 176.395 176.300 -0.144 0.000 0.913 6 R CA 0.083 56.103 56.100 -0.133 0.000 1.075 6 R CB -0.341 29.893 30.300 -0.110 0.000 1.087 6 R HN 0.567 nan 8.270 nan 0.000 0.515 7 Q N 0.286 119.967 119.800 -0.198 0.000 2.372 7 Q HA 0.336 4.676 4.340 0.001 0.000 0.273 7 Q C -1.091 174.639 176.000 -0.449 0.000 1.078 7 Q CA -0.713 54.877 55.803 -0.356 0.000 0.806 7 Q CB 2.251 30.665 28.738 -0.540 0.000 1.332 7 Q HN -0.026 nan 8.270 nan 0.000 0.435 8 N N 1.207 119.678 118.700 -0.382 0.000 2.492 8 N HA 0.467 5.208 4.740 0.001 0.000 0.289 8 N C -1.378 173.868 175.510 -0.440 0.000 1.133 8 N CA 0.083 52.968 53.050 -0.275 0.000 0.961 8 N CB 0.752 39.184 38.487 -0.092 0.000 1.186 8 N HN 0.347 nan 8.380 nan 0.000 0.493 9 F N 1.025 121.006 119.950 0.050 0.000 2.477 9 F HA 0.416 4.944 4.527 0.001 0.000 0.335 9 F C 0.576 176.408 175.800 0.052 0.000 1.130 9 F CA -0.823 57.212 58.000 0.058 0.000 0.948 9 F CB 1.077 40.112 39.000 0.058 0.000 1.154 9 F HN 0.064 nan 8.300 nan 0.000 0.439 10 L N 2.336 123.693 121.223 0.223 0.000 2.482 10 L HA 0.079 4.420 4.340 0.001 0.000 0.273 10 L C 0.440 177.392 176.870 0.136 0.000 1.228 10 L CA -0.045 54.886 54.840 0.152 0.000 0.827 10 L CB 0.274 42.435 42.059 0.171 0.000 1.099 10 L HN 0.535 nan 8.230 nan 0.000 0.494 11 D N 1.713 122.137 120.400 0.040 0.000 2.325 11 D HA 0.115 4.755 4.640 0.001 0.000 0.251 11 D C 0.883 177.160 176.300 -0.038 0.000 1.196 11 D CA -0.008 53.995 54.000 0.005 0.000 0.866 11 D CB 1.172 41.953 40.800 -0.031 0.000 1.101 11 D HN 0.367 nan 8.370 nan 0.000 0.476 12 L N 3.481 124.734 121.223 0.051 0.000 2.551 12 L HA -0.091 4.250 4.340 0.001 0.000 0.228 12 L C 1.780 178.670 176.870 0.033 0.000 1.153 12 L CA 0.108 55.031 54.840 0.137 0.000 0.851 12 L CB -0.304 41.870 42.059 0.192 0.000 0.959 12 L HN 0.305 nan 8.230 nan 0.000 0.451 13 N N 0.316 118.993 118.700 -0.037 0.000 2.364 13 N HA -0.144 4.597 4.740 0.001 0.000 0.183 13 N C 1.747 177.181 175.510 -0.125 0.000 1.022 13 N CA 0.865 53.883 53.050 -0.054 0.000 0.883 13 N CB -0.132 38.331 38.487 -0.041 0.000 0.965 13 N HN 0.180 nan 8.380 nan 0.000 0.438 14 L N -0.094 120.953 121.223 -0.293 0.000 2.189 14 L HA -0.101 4.239 4.340 0.001 0.000 0.214 14 L C 1.087 177.712 176.870 -0.409 0.000 1.097 14 L CA 1.384 55.952 54.840 -0.454 0.000 0.764 14 L CB -0.941 40.640 42.059 -0.797 0.000 0.900 14 L HN 0.154 nan 8.230 nan 0.000 0.436 15 F N -1.675 118.296 119.950 0.035 0.000 2.641 15 F HA 0.207 4.734 4.527 0.001 0.000 0.302 15 F C 1.188 176.985 175.800 -0.004 0.000 1.098 15 F CA -0.704 57.316 58.000 0.034 0.000 1.318 15 F CB -0.080 38.942 39.000 0.036 0.000 1.035 15 F HN -0.237 nan 8.300 nan 0.000 0.551 16 R N 1.439 121.991 120.500 0.087 0.000 2.473 16 R HA 0.010 4.351 4.340 0.001 0.000 0.315 16 R C 1.203 177.531 176.300 0.048 0.000 0.972 16 R CA 0.896 57.017 56.100 0.034 0.000 1.047 16 R CB -0.170 30.133 30.300 0.005 0.000 0.932 16 R HN 0.592 nan 8.270 nan 0.000 0.411 17 G N 3.635 112.462 108.800 0.044 0.000 2.212 17 G HA2 -0.283 3.678 3.960 0.001 0.000 0.267 17 G HA3 -0.283 3.678 3.960 0.001 0.000 0.267 17 G C 0.624 175.669 174.900 0.241 0.000 1.002 17 G CA 0.784 45.979 45.100 0.159 0.000 0.729 17 G HN 0.600 nan 8.290 nan 0.000 0.517 18 L N -1.235 120.117 121.223 0.216 0.000 2.588 18 L HA 0.577 4.918 4.340 0.001 0.000 0.194 18 L C 1.541 178.604 176.870 0.321 0.000 1.070 18 L CA 0.667 55.542 54.840 0.060 0.000 0.852 18 L CB 0.056 42.032 42.059 -0.139 0.000 1.199 18 L HN 1.112 nan 8.230 nan 0.000 0.486 19 G N 0.439 109.464 108.800 0.374 0.000 2.541 19 G HA2 -0.201 3.759 3.960 0.001 0.000 0.686 19 G HA3 -0.201 3.759 3.960 0.001 0.000 0.686 19 G C -0.015 174.992 174.900 0.179 0.000 1.286 19 G CA 0.054 45.351 45.100 0.328 0.000 0.894 19 G HN 0.211 nan 8.290 nan 0.000 0.575 20 E N -0.791 119.341 120.200 -0.115 0.000 2.170 20 E HA 0.050 4.400 4.350 0.001 0.000 0.191 20 E C 0.127 176.695 176.600 -0.053 0.000 0.981 20 E CA 1.042 57.126 56.400 -0.526 0.000 0.830 20 E CB 0.211 29.595 29.700 -0.526 0.000 0.775 20 E HN 0.387 nan 8.360 nan 0.000 0.470 21 D N -0.534 119.926 120.400 0.101 0.000 2.620 21 D HA 0.134 4.775 4.640 0.001 0.000 0.252 21 D C -1.976 174.439 176.300 0.192 0.000 1.207 21 D CA -2.237 51.852 54.000 0.148 0.000 0.884 21 D CB 1.948 42.828 40.800 0.133 0.000 1.262 21 D HN -0.115 nan 8.370 nan 0.000 0.552 22 P HA 0.048 nan 4.420 nan 0.000 0.226 22 P C 0.244 177.507 177.300 -0.063 0.000 1.153 22 P CA 0.132 63.177 63.100 -0.091 0.000 0.777 22 P CB 0.220 31.639 31.700 -0.469 0.000 0.794 23 A N 0.183 122.986 122.820 -0.027 0.000 2.425 23 A HA 0.158 4.478 4.320 0.001 0.000 0.249 23 A C -0.459 177.047 177.584 -0.130 0.000 1.084 23 A CA -0.340 51.641 52.037 -0.093 0.000 0.781 23 A CB -0.483 18.432 19.000 -0.140 0.000 1.019 23 A HN 0.126 nan 8.150 nan 0.000 0.490 24 Y N 1.882 122.024 120.300 -0.264 0.000 2.359 24 Y HA 0.411 4.961 4.550 0.001 0.000 0.330 24 Y C -0.157 175.463 175.900 -0.466 0.000 1.143 24 Y CA 0.326 58.287 58.100 -0.231 0.000 1.318 24 Y CB 0.335 38.712 38.460 -0.138 0.000 1.234 24 Y HN 0.730 nan 8.280 nan 0.000 0.522 25 H N 5.821 124.424 119.070 -0.779 0.000 2.689 25 H HA 0.361 4.917 4.556 0.001 0.000 0.346 25 H C -2.430 172.266 175.328 -1.052 0.000 1.037 25 H CA -2.120 53.486 56.048 -0.736 0.000 1.234 25 H CB 1.182 30.738 29.762 -0.343 0.000 1.572 25 H HN 0.542 nan 8.280 nan 0.000 0.524 26 P HA -0.015 nan 4.420 nan 0.000 0.264 26 P C -2.283 174.821 177.300 -0.325 0.000 1.183 26 P CA -0.840 61.989 63.100 -0.453 0.000 0.763 26 P CB 0.012 31.598 31.700 -0.190 0.000 0.807 27 P HA 0.073 nan 4.420 nan 0.000 0.269 27 P C -0.888 176.236 177.300 -0.294 0.000 1.215 27 P CA 0.211 63.064 63.100 -0.412 0.000 0.780 27 P CB 0.574 31.705 31.700 -0.948 0.000 0.898 28 V N 3.017 122.824 119.914 -0.180 0.000 2.588 28 V HA 0.174 4.294 4.120 0.001 0.000 0.304 28 V C 0.246 176.335 176.094 -0.009 0.000 1.042 28 V CA -0.942 61.306 62.300 -0.087 0.000 0.877 28 V CB 1.781 33.562 31.823 -0.070 0.000 0.996 28 V HN 0.365 nan 8.190 nan 0.000 0.425 29 L N 4.107 125.346 121.223 0.028 0.000 2.452 29 L HA 0.423 4.763 4.340 0.001 0.000 0.267 29 L C 1.367 178.269 176.870 0.052 0.000 1.188 29 L CA 0.951 55.837 54.840 0.077 0.000 0.821 29 L CB 1.012 43.126 42.059 0.092 0.000 1.102 29 L HN 0.986 nan 8.230 nan 0.000 0.470 30 T N -3.015 111.574 114.554 0.059 0.000 3.174 30 T HA 0.053 4.403 4.350 0.001 0.000 0.252 30 T C 0.625 175.353 174.700 0.046 0.000 0.984 30 T CA 0.301 62.425 62.100 0.041 0.000 1.113 30 T CB 0.012 68.899 68.868 0.032 0.000 1.088 30 T HN 0.480 nan 8.240 nan 0.000 0.442 31 D N 2.327 122.760 120.400 0.055 0.000 2.561 31 D HA 0.257 4.898 4.640 0.001 0.000 0.232 31 D C 0.086 176.447 176.300 0.102 0.000 1.198 31 D CA -0.560 53.477 54.000 0.061 0.000 0.826 31 D CB -0.229 40.598 40.800 0.045 0.000 0.992 31 D HN 0.620 nan 8.370 nan 0.000 0.490 32 R N -1.161 119.412 120.500 0.121 0.000 2.728 32 R HA 0.455 4.795 4.340 0.001 0.000 0.259 32 R C -3.053 173.346 176.300 0.165 0.000 1.057 32 R CA -1.308 54.916 56.100 0.208 0.000 0.908 32 R CB -0.262 30.215 30.300 0.294 0.000 1.259 32 R HN -0.186 nan 8.270 nan 0.000 0.472 33 P HA 0.116 nan 4.420 nan 0.000 0.272 33 P C -0.370 177.027 177.300 0.162 0.000 1.223 33 P CA -0.583 62.576 63.100 0.098 0.000 0.784 33 P CB 1.299 33.004 31.700 0.007 0.000 0.923 34 R N 1.093 121.658 120.500 0.109 0.000 2.090 34 R HA -0.030 4.311 4.340 0.001 0.000 0.228 34 R C 0.026 176.411 176.300 0.141 0.000 1.110 34 R CA 1.102 57.271 56.100 0.115 0.000 0.973 34 R CB 0.049 30.390 30.300 0.069 0.000 0.869 34 R HN 0.484 nan 8.270 nan 0.000 0.440 35 D N 0.479 120.948 120.400 0.114 0.000 2.443 35 D HA 0.001 4.642 4.640 0.001 0.000 0.221 35 D C -1.102 175.280 176.300 0.137 0.000 1.097 35 D CA -0.163 53.909 54.000 0.119 0.000 0.865 35 D CB 0.529 41.366 40.800 0.061 0.000 1.034 35 D HN 0.253 nan 8.370 nan 0.000 0.511 36 W N 5.298 126.621 121.300 0.038 0.000 2.338 36 W HA 0.212 4.873 4.660 0.001 0.000 0.307 36 W C -2.210 174.345 176.519 0.061 0.000 1.167 36 W CA -1.847 55.520 57.345 0.038 0.000 1.208 36 W CB 1.177 30.654 29.460 0.027 0.000 1.228 36 W HN 0.196 nan 8.180 nan 0.000 0.499 37 P HA -0.003 nan 4.420 nan 0.000 0.271 37 P C 0.423 177.844 177.300 0.202 0.000 1.216 37 P CA -0.193 62.904 63.100 -0.005 0.000 0.771 37 P CB 1.421 33.036 31.700 -0.141 0.000 0.864 38 L N 2.281 123.625 121.223 0.201 0.000 2.478 38 L HA -0.072 4.268 4.340 0.001 0.000 0.223 38 L C 1.971 178.978 176.870 0.228 0.000 1.140 38 L CA 1.421 56.419 54.840 0.264 0.000 0.842 38 L CB -1.113 41.041 42.059 0.158 0.000 0.953 38 L HN 0.485 nan 8.230 nan 0.000 0.452 39 D N -0.765 119.726 120.400 0.152 0.000 2.269 39 D HA -0.182 4.458 4.640 0.001 0.000 0.208 39 D C 1.022 177.427 176.300 0.175 0.000 0.963 39 D CA 0.633 54.709 54.000 0.127 0.000 0.864 39 D CB -0.003 40.837 40.800 0.067 0.000 0.936 39 D HN 0.272 nan 8.370 nan 0.000 0.505 40 R N -0.421 120.218 120.500 0.232 0.000 2.609 40 R HA 0.088 4.429 4.340 0.001 0.000 0.326 40 R C 0.913 177.524 176.300 0.520 0.000 1.090 40 R CA -0.514 55.775 56.100 0.315 0.000 1.072 40 R CB -0.759 29.678 30.300 0.229 0.000 1.330 40 R HN 0.254 nan 8.270 nan 0.000 0.572 41 W N 1.866 123.321 121.300 0.258 0.000 2.321 41 W HA -0.251 4.410 4.660 0.001 0.000 0.306 41 W C 1.742 178.295 176.519 0.057 0.000 1.217 41 W CA 2.290 59.744 57.345 0.181 0.000 1.257 41 W CB 0.070 29.590 29.460 0.101 0.000 1.145 41 W HN 0.204 nan 8.180 nan 0.000 0.509 42 A N -0.214 122.702 122.820 0.160 0.000 2.119 42 A HA -0.077 4.243 4.320 0.001 0.000 0.217 42 A C 1.525 178.991 177.584 -0.197 0.000 1.153 42 A CA 1.494 53.462 52.037 -0.116 0.000 0.692 42 A CB -0.526 18.574 19.000 0.167 0.000 0.799 42 A HN 0.466 nan 8.150 nan 0.000 0.458 43 E N 0.008 120.177 120.200 -0.052 0.000 2.465 43 E HA 0.363 4.714 4.350 0.001 0.000 0.191 43 E C 0.502 176.997 176.600 -0.176 0.000 1.053 43 E CA 0.168 56.561 56.400 -0.011 0.000 0.869 43 E CB 0.300 30.106 29.700 0.176 0.000 0.977 43 E HN 0.547 nan 8.360 nan 0.000 0.483 44 A N 2.871 125.311 122.820 -0.634 0.000 2.440 44 A HA 0.285 4.606 4.320 0.001 0.000 0.251 44 A C -2.043 175.051 177.584 -0.817 0.000 1.089 44 A CA -1.310 49.883 52.037 -1.408 0.000 0.779 44 A CB -0.102 17.790 19.000 -1.846 0.000 1.022 44 A HN -0.034 nan 8.150 nan 0.000 0.492 45 P HA 0.148 nan 4.420 nan 0.000 0.269 45 P C 0.072 177.160 177.300 -0.353 0.000 1.209 45 P CA -0.201 62.671 63.100 -0.380 0.000 0.776 45 P CB 0.631 32.176 31.700 -0.258 0.000 0.876 46 R N 0.715 121.062 120.500 -0.255 0.000 2.237 46 R HA 0.070 4.410 4.340 0.001 0.000 0.195 46 R C 0.900 177.099 176.300 -0.168 0.000 0.956 46 R CA 0.435 56.404 56.100 -0.219 0.000 1.029 46 R CB -0.441 29.750 30.300 -0.181 0.000 0.972 46 R HN 0.672 nan 8.270 nan 0.000 0.493 47 D N 0.621 120.929 120.400 -0.153 0.000 2.371 47 D HA -0.073 4.567 4.640 0.001 0.000 0.242 47 D C 1.263 177.463 176.300 -0.166 0.000 1.218 47 D CA -0.434 53.483 54.000 -0.138 0.000 0.945 47 D CB 1.349 42.080 40.800 -0.115 0.000 1.137 47 D HN -0.196 nan 8.370 nan 0.000 0.464 48 L N 0.753 121.849 121.223 -0.213 0.000 2.046 48 L HA 0.002 4.343 4.340 0.001 0.000 0.208 48 L C 1.998 178.662 176.870 -0.344 0.000 1.077 48 L CA 2.720 57.350 54.840 -0.350 0.000 0.747 48 L CB -1.055 40.683 42.059 -0.535 0.000 0.896 48 L HN 0.972 nan 8.230 nan 0.000 0.432 49 G N -3.034 105.633 108.800 -0.221 0.000 2.213 49 G HA2 -0.306 3.654 3.960 0.001 0.000 0.236 49 G HA3 -0.306 3.654 3.960 0.001 0.000 0.236 49 G C 0.200 175.149 174.900 0.081 0.000 0.991 49 G CA 0.338 45.414 45.100 -0.040 0.000 0.629 49 G HN 0.664 nan 8.290 nan 0.000 0.517 50 Y N -1.249 119.041 120.300 -0.017 0.000 2.728 50 Y HA 0.818 5.369 4.550 0.001 0.000 0.330 50 Y C 0.230 176.126 175.900 -0.007 0.000 1.234 50 Y CA -0.941 57.152 58.100 -0.013 0.000 1.070 50 Y CB 0.583 39.032 38.460 -0.018 0.000 1.300 50 Y HN 0.418 nan 8.280 nan 0.000 0.467 51 S N 1.032 116.844 115.700 0.188 0.000 2.533 51 S HA 0.067 4.537 4.470 0.001 0.000 0.282 51 S C 0.392 175.064 174.600 0.119 0.000 1.304 51 S CA -0.011 58.261 58.200 0.121 0.000 1.063 51 S CB -0.009 63.288 63.200 0.161 0.000 0.881 51 S HN 0.800 nan 8.310 nan 0.000 0.493 52 D N 4.008 124.431 120.400 0.038 0.000 2.325 52 D HA -0.024 4.617 4.640 0.001 0.000 0.225 52 D C 0.146 176.485 176.300 0.065 0.000 1.096 52 D CA -0.400 53.601 54.000 0.002 0.000 0.844 52 D CB -0.489 40.288 40.800 -0.038 0.000 0.925 52 D HN 0.474 nan 8.370 nan 0.000 0.513 53 F N 1.846 121.801 119.950 0.008 0.000 2.471 53 F HA 0.236 4.763 4.527 0.001 0.000 0.365 53 F C 0.911 176.721 175.800 0.017 0.000 1.095 53 F CA -0.223 57.791 58.000 0.023 0.000 1.174 53 F CB 0.509 39.525 39.000 0.027 0.000 1.105 53 F HN -0.043 nan 8.300 nan 0.000 0.535 54 S N 5.516 120.777 115.700 -0.732 0.000 3.447 54 S HA -0.127 4.344 4.470 0.001 0.000 0.371 54 S C -1.623 172.713 174.600 -0.440 0.000 0.951 54 S CA 0.469 58.246 58.200 -0.705 0.000 1.269 54 S CB -0.713 61.722 63.200 -1.275 0.000 0.919 54 S HN 0.752 nan 8.310 nan 0.000 0.516 55 P HA 0.201 nan 4.420 nan 0.000 0.261 55 P C -0.199 176.906 177.300 -0.326 0.000 1.352 55 P CA -0.073 62.839 63.100 -0.313 0.000 0.891 55 P CB -0.114 31.425 31.700 -0.268 0.000 1.383 56 Y N 1.327 121.605 120.300 -0.037 0.000 2.320 56 Y HA 0.399 4.949 4.550 0.001 0.000 0.324 56 Y C 1.313 177.104 175.900 -0.181 0.000 1.190 56 Y CA -0.421 57.622 58.100 -0.095 0.000 1.215 56 Y CB 1.071 39.453 38.460 -0.131 0.000 1.221 56 Y HN -0.006 nan 8.280 nan 0.000 0.486 57 Q N 1.105 120.840 119.800 -0.107 0.000 2.553 57 Q HA 0.458 4.799 4.340 0.001 0.000 0.293 57 Q C -1.899 174.072 176.000 -0.048 0.000 1.038 57 Q CA -1.102 54.517 55.803 -0.307 0.000 0.777 57 Q CB 2.754 30.867 28.738 -1.042 0.000 1.487 57 Q HN 0.807 nan 8.270 nan 0.000 0.426 58 W N 1.996 123.140 121.300 -0.261 0.000 2.728 58 W HA 0.366 5.026 4.660 0.000 0.000 0.324 58 W C -0.818 175.637 176.519 -0.108 0.000 1.012 58 W CA -0.605 56.657 57.345 -0.139 0.000 1.279 58 W CB 1.094 30.512 29.460 -0.070 0.000 1.289 58 W HN 0.929 nan 8.180 nan 0.000 0.418 59 R N 3.393 123.571 120.500 -0.537 0.000 3.333 59 R HA -0.215 4.125 4.340 0.001 0.000 0.256 59 R C 0.887 177.066 176.300 -0.203 0.000 1.010 59 R CA 1.322 57.174 56.100 -0.412 0.000 0.680 59 R CB -1.900 28.122 30.300 -0.464 0.000 1.102 59 R HN 1.090 nan 8.270 nan 0.000 0.440 60 G N -0.749 107.931 108.800 -0.199 0.000 2.159 60 G HA2 -0.321 3.640 3.960 0.001 0.000 0.256 60 G HA3 -0.321 3.640 3.960 0.001 0.000 0.256 60 G C 0.126 174.999 174.900 -0.045 0.000 0.977 60 G CA 0.411 45.462 45.100 -0.081 0.000 0.652 60 G HN 0.305 nan 8.290 nan 0.000 0.531 61 L N 0.493 121.667 121.223 -0.081 0.000 2.307 61 L HA 0.555 4.895 4.340 0.001 0.000 0.284 61 L C 1.121 177.962 176.870 -0.047 0.000 1.023 61 L CA -1.163 53.668 54.840 -0.015 0.000 0.810 61 L CB 1.320 43.405 42.059 0.043 0.000 1.231 61 L HN 0.037 nan 8.230 nan 0.000 0.423 62 R N 3.047 123.563 120.500 0.026 0.000 2.585 62 R HA 0.246 4.586 4.340 0.001 0.000 0.275 62 R C -0.553 175.773 176.300 0.043 0.000 1.018 62 R CA 0.362 56.498 56.100 0.060 0.000 1.072 62 R CB 0.482 30.882 30.300 0.167 0.000 0.953 62 R HN 0.503 nan 8.270 nan 0.000 0.419 63 M N 4.582 124.184 119.600 0.004 0.000 2.142 63 M HA 0.180 4.661 4.480 0.001 0.000 0.299 63 M C 0.175 176.450 176.300 -0.041 0.000 0.960 63 M CA -0.400 54.866 55.300 -0.057 0.000 0.920 63 M CB 1.853 34.351 32.600 -0.169 0.000 1.541 63 M HN 0.541 nan 8.290 nan 0.000 0.429 64 L N 2.613 123.813 121.223 -0.039 0.000 2.645 64 L HA 0.155 4.495 4.340 0.001 0.000 0.234 64 L C 0.361 177.183 176.870 -0.080 0.000 1.165 64 L CA 0.295 55.112 54.840 -0.038 0.000 0.944 64 L CB -0.426 41.623 42.059 -0.017 0.000 1.149 64 L HN 0.456 nan 8.230 nan 0.000 0.446 65 K N 1.535 121.822 120.400 -0.189 0.000 2.240 65 K HA 0.272 4.593 4.320 0.001 0.000 0.271 65 K C -0.688 175.692 176.600 -0.366 0.000 1.018 65 K CA -0.629 55.502 56.287 -0.260 0.000 0.874 65 K CB 1.629 33.879 32.500 -0.417 0.000 1.098 65 K HN -0.001 nan 8.250 nan 0.000 0.458 66 D N 2.280 122.483 120.400 -0.328 0.000 2.354 66 D HA 0.111 4.752 4.640 0.001 0.000 0.247 66 D C -1.906 174.044 176.300 -0.583 0.000 1.138 66 D CA -1.917 51.716 54.000 -0.612 0.000 0.958 66 D CB 0.426 41.038 40.800 -0.314 0.000 1.144 66 D HN 0.064 nan 8.370 nan 0.000 0.458 67 P HA -0.163 nan 4.420 nan 0.000 0.216 67 P C 0.560 177.719 177.300 -0.236 0.000 1.150 67 P CA 1.212 64.059 63.100 -0.421 0.000 0.843 67 P CB 0.100 31.605 31.700 -0.324 0.000 0.787 68 D N -1.405 118.881 120.400 -0.190 0.000 2.144 68 D HA -0.087 4.553 4.640 0.001 0.000 0.200 68 D C 1.715 177.957 176.300 -0.096 0.000 0.978 68 D CA 1.343 55.279 54.000 -0.107 0.000 0.833 68 D CB -0.640 40.114 40.800 -0.077 0.000 0.961 68 D HN 0.180 nan 8.370 nan 0.000 0.470 69 T N 1.537 116.016 114.554 -0.126 0.000 2.746 69 T HA -0.164 4.187 4.350 0.001 0.000 0.267 69 T C 2.044 176.730 174.700 -0.022 0.000 1.039 69 T CA 1.050 63.093 62.100 -0.096 0.000 1.142 69 T CB -0.189 68.634 68.868 -0.074 0.000 0.866 69 T HN 0.217 nan 8.240 nan 0.000 0.444 70 Q N 0.572 120.298 119.800 -0.123 0.000 2.135 70 Q HA -0.067 4.274 4.340 0.001 0.000 0.204 70 Q C 2.692 178.820 176.000 0.213 0.000 0.981 70 Q CA 1.441 57.229 55.803 -0.025 0.000 0.856 70 Q CB -0.329 28.231 28.738 -0.296 0.000 0.902 70 Q HN 0.567 nan 8.270 nan 0.000 0.425 71 A N 0.204 123.060 122.820 0.060 0.000 1.902 71 A HA -0.136 4.185 4.320 0.001 0.000 0.217 71 A C 2.321 179.964 177.584 0.098 0.000 1.181 71 A CA 1.286 53.363 52.037 0.066 0.000 0.623 71 A CB -0.652 18.350 19.000 0.002 0.000 0.818 71 A HN 0.211 nan 8.150 nan 0.000 0.443 72 V N -1.498 118.425 119.914 0.015 0.000 2.261 72 V HA -0.293 3.828 4.120 0.001 0.000 0.246 72 V C 2.338 178.311 176.094 -0.202 0.000 1.047 72 V CA 2.021 64.257 62.300 -0.107 0.000 1.015 72 V CB -1.050 30.639 31.823 -0.225 0.000 0.642 72 V HN 0.694 nan 8.190 nan 0.000 0.446 73 Y N -0.439 119.867 120.300 0.010 0.000 2.333 73 Y HA -0.280 4.270 4.550 0.001 0.000 0.290 73 Y C 2.584 178.494 175.900 0.016 0.000 1.144 73 Y CA 1.902 60.028 58.100 0.044 0.000 1.228 73 Y CB -0.345 38.327 38.460 0.353 0.000 0.985 73 Y HN 0.457 nan 8.280 nan 0.000 0.542 74 H N -0.014 119.143 119.070 0.145 0.000 2.299 74 H HA -0.147 4.409 4.556 0.001 0.000 0.302 74 H C 1.740 177.115 175.328 0.078 0.000 1.078 74 H CA 2.123 58.206 56.048 0.057 0.000 1.323 74 H CB -0.144 29.648 29.762 0.050 0.000 1.381 74 H HN 0.102 nan 8.280 nan 0.000 0.498 75 D N 0.250 120.772 120.400 0.203 0.000 2.123 75 D HA -0.203 4.437 4.640 0.001 0.000 0.196 75 D C 2.326 178.686 176.300 0.099 0.000 0.992 75 D CA 1.514 55.647 54.000 0.221 0.000 0.833 75 D CB -0.399 40.590 40.800 0.316 0.000 0.954 75 D HN 0.517 nan 8.370 nan 0.000 0.455 76 M N -0.256 119.221 119.600 -0.205 0.000 2.132 76 M HA -0.150 4.330 4.480 0.001 0.000 0.263 76 M C 1.693 177.936 176.300 -0.095 0.000 1.065 76 M CA 1.084 56.180 55.300 -0.340 0.000 1.122 76 M CB 0.031 32.178 32.600 -0.757 0.000 1.365 76 M HN -0.054 nan 8.290 nan 0.000 0.411 77 L N -0.045 121.133 121.223 -0.075 0.000 2.083 77 L HA -0.227 4.113 4.340 0.001 0.000 0.209 77 L C 2.294 179.150 176.870 -0.023 0.000 1.083 77 L CA 1.867 56.670 54.840 -0.061 0.000 0.752 77 L CB -1.153 40.849 42.059 -0.096 0.000 0.899 77 L HN 0.605 nan 8.230 nan 0.000 0.433 78 W N 0.267 121.439 121.300 -0.214 0.000 2.467 78 W HA -0.157 4.503 4.660 0.001 0.000 0.275 78 W C 2.177 178.671 176.519 -0.042 0.000 1.239 78 W CA 1.515 58.763 57.345 -0.162 0.000 1.266 78 W CB 0.270 29.606 29.460 -0.208 0.000 1.112 78 W HN 0.371 nan 8.180 nan 0.000 0.576 79 E N 0.143 120.367 120.200 0.040 0.000 2.075 79 E HA -0.159 4.191 4.350 0.001 0.000 0.190 79 E C 2.360 178.950 176.600 -0.016 0.000 0.969 79 E CA 0.514 56.929 56.400 0.024 0.000 0.815 79 E CB -0.444 29.374 29.700 0.196 0.000 0.776 79 E HN 0.153 nan 8.360 nan 0.000 0.457 80 L N 0.731 121.972 121.223 0.030 0.000 2.162 80 L HA 0.090 4.430 4.340 0.001 0.000 0.205 80 L C 0.248 177.108 176.870 -0.017 0.000 1.086 80 L CA 0.856 55.729 54.840 0.056 0.000 0.778 80 L CB -0.084 42.057 42.059 0.137 0.000 0.928 80 L HN 0.189 nan 8.230 nan 0.000 0.446 81 R N 0.151 120.609 120.500 -0.069 0.000 3.146 81 R HA -0.111 4.229 4.340 0.001 0.000 0.250 81 R C -2.268 174.001 176.300 -0.052 0.000 0.912 81 R CA 0.011 56.055 56.100 -0.093 0.000 0.633 81 R CB -1.827 28.389 30.300 -0.140 0.000 1.180 81 R HN 0.357 nan 8.270 nan 0.000 0.464 82 P HA 0.004 nan 4.420 nan 0.000 0.271 82 P C 0.207 177.475 177.300 -0.052 0.000 1.216 82 P CA -0.137 62.942 63.100 -0.035 0.000 0.771 82 P CB 0.732 32.397 31.700 -0.057 0.000 0.864 83 R N 0.860 121.335 120.500 -0.041 0.000 2.200 83 R HA 0.129 4.469 4.340 0.001 0.000 0.208 83 R C 0.497 176.757 176.300 -0.068 0.000 1.033 83 R CA 0.837 56.909 56.100 -0.046 0.000 1.000 83 R CB -0.475 29.810 30.300 -0.026 0.000 0.906 83 R HN 0.489 nan 8.270 nan 0.000 0.462 84 T N 0.756 115.255 114.554 -0.092 0.000 2.916 84 T HA 0.587 4.938 4.350 0.001 0.000 0.298 84 T C -0.336 174.281 174.700 -0.140 0.000 1.031 84 T CA -0.440 61.596 62.100 -0.107 0.000 0.993 84 T CB 2.260 71.059 68.868 -0.115 0.000 1.045 84 T HN -0.116 nan 8.240 nan 0.000 0.454 85 I N 2.755 123.213 120.570 -0.187 0.000 2.439 85 I HA 0.436 4.606 4.170 0.001 0.000 0.285 85 I C -0.662 175.286 176.117 -0.282 0.000 1.021 85 I CA -1.005 60.108 61.300 -0.313 0.000 1.091 85 I CB 1.855 39.529 38.000 -0.543 0.000 1.242 85 I HN 0.282 nan 8.210 nan 0.000 0.439 86 V N 5.637 125.376 119.914 -0.290 0.000 2.427 86 V HA 0.398 4.519 4.120 0.001 0.000 0.286 86 V C 0.019 175.821 176.094 -0.487 0.000 1.034 86 V CA -0.562 61.534 62.300 -0.340 0.000 0.893 86 V CB 1.735 33.333 31.823 -0.374 0.000 0.982 86 V HN 0.587 nan 8.190 nan 0.000 0.452 87 E N 4.257 124.244 120.200 -0.354 0.000 2.186 87 E HA 0.395 4.746 4.350 0.001 0.000 0.255 87 E C -1.035 175.433 176.600 -0.222 0.000 0.881 87 E CA -0.448 55.786 56.400 -0.276 0.000 0.752 87 E CB 1.872 31.503 29.700 -0.115 0.000 1.176 87 E HN 0.570 nan 8.360 nan 0.000 0.421 88 L N 2.070 123.132 121.223 -0.268 0.000 2.361 88 L HA 0.304 4.645 4.340 0.001 0.000 0.278 88 L C 0.734 177.563 176.870 -0.069 0.000 1.113 88 L CA 0.271 55.050 54.840 -0.102 0.000 0.849 88 L CB 0.580 42.630 42.059 -0.016 0.000 1.155 88 L HN 0.746 nan 8.230 nan 0.000 0.452 89 G N 3.056 111.842 108.800 -0.024 0.000 3.405 89 G HA2 -0.127 3.833 3.960 0.001 0.000 0.676 89 G HA3 -0.127 3.833 3.960 0.001 0.000 0.676 89 G C -0.013 174.903 174.900 0.028 0.000 1.039 89 G CA -0.406 44.690 45.100 -0.007 0.000 0.855 89 G HN 0.431 nan 8.290 nan 0.000 0.443 90 V N 3.684 123.638 119.914 0.067 0.000 2.788 90 V HA 0.161 4.282 4.120 0.001 0.000 0.241 90 V C 1.703 177.897 176.094 0.166 0.000 1.083 90 V CA 2.182 64.532 62.300 0.083 0.000 1.103 90 V CB -0.955 30.898 31.823 0.049 0.000 0.800 90 V HN 1.514 nan 8.190 nan 0.000 0.476 91 Y N 2.288 122.602 120.300 0.023 0.000 2.780 91 Y HA -0.482 4.068 4.550 0.001 0.000 0.474 91 Y C 1.593 177.516 175.900 0.039 0.000 1.117 91 Y CA 2.470 60.594 58.100 0.039 0.000 2.819 91 Y CB -1.447 37.042 38.460 0.049 0.000 1.131 91 Y HN 0.510 nan 8.280 nan 0.000 0.611 92 N N 1.576 120.167 118.700 -0.181 0.000 2.184 92 N HA 0.288 5.028 4.740 0.001 0.000 0.206 92 N C 1.376 176.848 175.510 -0.063 0.000 1.151 92 N CA 1.099 53.994 53.050 -0.258 0.000 0.878 92 N CB 0.998 39.268 38.487 -0.361 0.000 1.014 92 N HN 1.435 nan 8.380 nan 0.000 0.512 93 G N -0.179 108.628 108.800 0.011 0.000 2.176 93 G HA2 -0.292 3.669 3.960 0.001 0.000 0.253 93 G HA3 -0.292 3.669 3.960 0.001 0.000 0.253 93 G C 0.998 175.936 174.900 0.063 0.000 0.979 93 G CA 0.413 45.535 45.100 0.036 0.000 0.641 93 G HN 0.609 nan 8.290 nan 0.000 0.530 94 G N 1.199 110.036 108.800 0.062 0.000 2.459 94 G HA2 -0.037 3.924 3.960 0.001 0.000 0.217 94 G HA3 -0.037 3.924 3.960 0.001 0.000 0.217 94 G C 2.185 177.109 174.900 0.041 0.000 1.183 94 G CA 2.491 47.633 45.100 0.070 0.000 0.776 94 G HN 1.672 nan 8.290 nan 0.000 0.552 95 S N 0.128 115.821 115.700 -0.012 0.000 2.423 95 S HA 0.023 4.493 4.470 0.001 0.000 0.231 95 S C 2.256 176.913 174.600 0.095 0.000 1.014 95 S CA 1.001 59.156 58.200 -0.076 0.000 0.965 95 S CB -0.205 62.935 63.200 -0.100 0.000 0.785 95 S HN 0.076 nan 8.310 nan 0.000 0.495 96 L N 2.315 123.623 121.223 0.142 0.000 1.976 96 L HA 0.118 4.459 4.340 0.001 0.000 0.209 96 L C 3.080 180.030 176.870 0.134 0.000 1.071 96 L CA 1.817 56.754 54.840 0.162 0.000 0.746 96 L CB -1.567 40.546 42.059 0.090 0.000 0.890 96 L HN 0.423 nan 8.230 nan 0.000 0.432 97 A N -1.847 121.050 122.820 0.128 0.000 1.940 97 A HA -0.290 4.030 4.320 0.001 0.000 0.219 97 A C 2.184 179.855 177.584 0.146 0.000 1.176 97 A CA 1.709 53.845 52.037 0.165 0.000 0.631 97 A CB -1.301 17.842 19.000 0.238 0.000 0.814 97 A HN 0.640 nan 8.150 nan 0.000 0.446 98 W N -0.477 120.668 121.300 -0.259 0.000 2.381 98 W HA -0.108 4.552 4.660 0.001 0.000 0.301 98 W C 1.740 177.957 176.519 -0.502 0.000 1.205 98 W CA 1.637 58.516 57.345 -0.776 0.000 1.285 98 W CB -0.450 28.340 29.460 -1.116 0.000 1.133 98 W HN 0.295 nan 8.180 nan 0.000 0.521 99 F N 0.326 120.090 119.950 -0.310 0.000 2.146 99 F HA -0.178 4.350 4.527 0.001 0.000 0.298 99 F C 2.840 178.435 175.800 -0.341 0.000 1.096 99 F CA 1.504 59.231 58.000 -0.455 0.000 1.275 99 F CB -0.528 38.315 39.000 -0.261 0.000 1.008 99 F HN -0.246 nan 8.300 nan 0.000 0.480 100 R N 0.929 121.427 120.500 -0.003 0.000 2.075 100 R HA -0.144 4.197 4.340 0.001 0.000 0.232 100 R C 1.586 177.864 176.300 -0.037 0.000 1.126 100 R CA 1.870 57.963 56.100 -0.013 0.000 0.963 100 R CB -0.742 29.573 30.300 0.026 0.000 0.858 100 R HN 0.201 nan 8.270 nan 0.000 0.435 101 D N 0.888 121.271 120.400 -0.028 0.000 2.097 101 D HA -0.159 4.481 4.640 0.001 0.000 0.195 101 D C 2.028 178.288 176.300 -0.068 0.000 0.989 101 D CA 0.654 54.675 54.000 0.036 0.000 0.827 101 D CB -0.178 40.787 40.800 0.274 0.000 0.966 101 D HN 0.122 nan 8.370 nan 0.000 0.456 102 L N 1.154 122.195 121.223 -0.304 0.000 1.989 102 L HA -0.173 4.168 4.340 0.001 0.000 0.211 102 L C 2.695 179.472 176.870 -0.155 0.000 1.071 102 L CA 2.120 56.764 54.840 -0.326 0.000 0.749 102 L CB -1.630 40.018 42.059 -0.686 0.000 0.890 102 L HN 0.215 nan 8.230 nan 0.000 0.431 103 T N -3.018 111.448 114.554 -0.148 0.000 2.833 103 T HA -0.239 4.112 4.350 0.001 0.000 0.269 103 T C 1.908 176.590 174.700 -0.030 0.000 1.054 103 T CA 1.108 63.162 62.100 -0.077 0.000 1.135 103 T CB -0.205 68.615 68.868 -0.078 0.000 0.869 103 T HN 0.191 nan 8.240 nan 0.000 0.466 104 K N 0.578 120.965 120.400 -0.022 0.000 2.097 104 K HA -0.033 4.288 4.320 0.001 0.000 0.205 104 K C 2.139 178.756 176.600 0.029 0.000 1.050 104 K CA 0.970 57.261 56.287 0.007 0.000 0.938 104 K CB -0.179 32.331 32.500 0.016 0.000 0.718 104 K HN 0.318 nan 8.250 nan 0.000 0.442 105 I N 1.059 121.650 120.570 0.036 0.000 2.286 105 I HA -0.229 3.941 4.170 0.001 0.000 0.248 105 I C 2.091 178.265 176.117 0.094 0.000 1.115 105 I CA 1.334 62.672 61.300 0.063 0.000 1.392 105 I CB -0.951 37.092 38.000 0.071 0.000 1.065 105 I HN 0.216 nan 8.210 nan 0.000 0.418 106 M N 0.077 119.741 119.600 0.107 0.000 2.618 106 M HA 0.179 4.659 4.480 0.001 0.000 0.240 106 M C 1.350 177.723 176.300 0.121 0.000 1.123 106 M CA 0.675 56.099 55.300 0.206 0.000 1.060 106 M CB -0.022 32.716 32.600 0.231 0.000 1.535 106 M HN 0.436 nan 8.290 nan 0.000 0.507 107 G N 2.061 110.898 108.800 0.062 0.000 2.147 107 G HA2 -0.244 3.716 3.960 0.001 0.000 0.244 107 G HA3 -0.244 3.716 3.960 0.001 0.000 0.244 107 G C -0.032 174.864 174.900 -0.006 0.000 1.005 107 G CA -0.221 44.895 45.100 0.028 0.000 0.713 107 G HN 0.492 nan 8.290 nan 0.000 0.515 108 I N 0.777 121.338 120.570 -0.015 0.000 2.315 108 I HA 0.257 4.427 4.170 0.001 0.000 0.291 108 I C 0.119 176.218 176.117 -0.030 0.000 1.006 108 I CA -0.638 60.639 61.300 -0.038 0.000 1.265 108 I CB 1.341 39.309 38.000 -0.054 0.000 1.387 108 I HN 0.057 nan 8.210 nan 0.000 0.475 109 D N 6.520 126.903 120.400 -0.028 0.000 2.470 109 D HA 0.133 4.773 4.640 0.001 0.000 0.226 109 D C -0.950 175.332 176.300 -0.029 0.000 1.196 109 D CA -0.005 53.981 54.000 -0.022 0.000 0.979 109 D CB 0.361 41.151 40.800 -0.015 0.000 1.059 109 D HN 0.454 nan 8.370 nan 0.000 0.515 110 C N 4.646 123.924 119.300 -0.036 0.000 2.379 110 C HA 0.453 4.913 4.460 0.001 0.000 0.323 110 C C -0.651 174.312 174.990 -0.044 0.000 1.262 110 C CA -0.735 58.254 59.018 -0.049 0.000 1.581 110 C CB 0.942 28.640 27.740 -0.069 0.000 2.221 110 C HN 0.483 nan 8.230 nan 0.000 0.497 111 Q N 3.723 123.496 119.800 -0.046 0.000 2.274 111 Q HA 0.435 4.775 4.340 0.001 0.000 0.256 111 Q C -0.556 175.409 176.000 -0.059 0.000 0.927 111 Q CA -0.061 55.719 55.803 -0.039 0.000 0.939 111 Q CB 1.782 30.506 28.738 -0.023 0.000 1.201 111 Q HN 0.663 nan 8.270 nan 0.000 0.426 112 V N 4.975 124.858 119.914 -0.052 0.000 2.435 112 V HA 0.505 4.625 4.120 0.001 0.000 0.290 112 V C 0.130 176.194 176.094 -0.050 0.000 1.030 112 V CA -0.513 61.746 62.300 -0.068 0.000 0.881 112 V CB 1.463 33.266 31.823 -0.034 0.000 0.983 112 V HN 0.602 nan 8.190 nan 0.000 0.445 113 I N 3.501 124.034 120.570 -0.061 0.000 2.465 113 I HA 0.694 4.864 4.170 0.001 0.000 0.291 113 I C 0.457 176.550 176.117 -0.039 0.000 1.014 113 I CA -0.382 60.903 61.300 -0.024 0.000 1.093 113 I CB 2.199 40.223 38.000 0.040 0.000 1.267 113 I HN 0.719 nan 8.210 nan 0.000 0.431 114 G N 6.555 115.343 108.800 -0.021 0.000 2.513 114 G HA2 0.817 4.778 3.960 0.001 0.000 0.317 114 G HA3 0.817 4.778 3.960 0.001 0.000 0.317 114 G C -1.108 173.802 174.900 0.017 0.000 1.277 114 G CA -0.398 44.691 45.100 -0.018 0.000 0.955 114 G HN 0.457 nan 8.290 nan 0.000 0.484 115 I N 1.653 122.228 120.570 0.009 0.000 2.499 115 I HA 0.456 4.627 4.170 0.001 0.000 0.288 115 I C -1.339 174.783 176.117 0.008 0.000 1.048 115 I CA -0.630 60.682 61.300 0.020 0.000 1.062 115 I CB 2.580 40.580 38.000 0.000 0.000 1.238 115 I HN 0.314 nan 8.210 nan 0.000 0.426 116 D N 3.808 124.213 120.400 0.008 0.000 2.717 116 D HA 0.215 4.855 4.640 0.001 0.000 0.223 116 D C 0.268 176.575 176.300 0.012 0.000 1.240 116 D CA -0.563 53.448 54.000 0.019 0.000 0.801 116 D CB 2.181 43.002 40.800 0.035 0.000 1.556 116 D HN 0.633 nan 8.370 nan 0.000 0.462 117 R N 1.005 121.517 120.500 0.021 0.000 2.189 117 R HA 0.048 4.388 4.340 0.001 0.000 0.218 117 R C -0.100 176.213 176.300 0.022 0.000 1.074 117 R CA 0.662 56.771 56.100 0.016 0.000 0.991 117 R CB 0.176 30.491 30.300 0.025 0.000 0.883 117 R HN 0.124 nan 8.270 nan 0.000 0.457 118 D N 0.134 120.554 120.400 0.034 0.000 2.386 118 D HA 0.180 4.821 4.640 0.001 0.000 0.247 118 D C -0.186 176.134 176.300 0.034 0.000 1.336 118 D CA -0.526 53.495 54.000 0.035 0.000 0.976 118 D CB 1.363 42.191 40.800 0.048 0.000 1.257 118 D HN 0.103 nan 8.370 nan 0.000 0.570 119 L N 2.573 123.806 121.223 0.017 0.000 2.629 119 L HA 0.115 4.455 4.340 0.001 0.000 0.230 119 L C 1.907 178.775 176.870 -0.004 0.000 1.151 119 L CA 0.118 54.961 54.840 0.005 0.000 0.924 119 L CB -0.129 41.928 42.059 -0.004 0.000 1.137 119 L HN 0.379 nan 8.230 nan 0.000 0.457 120 S N -0.747 114.954 115.700 0.003 0.000 2.461 120 S HA -0.099 4.371 4.470 0.001 0.000 0.228 120 S C 1.915 176.503 174.600 -0.020 0.000 1.005 120 S CA 0.312 58.511 58.200 -0.003 0.000 0.942 120 S CB -0.050 63.156 63.200 0.010 0.000 0.776 120 S HN 0.355 nan 8.310 nan 0.000 0.514 121 R N 0.145 120.622 120.500 -0.038 0.000 2.297 121 R HA 0.309 4.649 4.340 0.001 0.000 0.197 121 R C 0.608 176.817 176.300 -0.152 0.000 0.943 121 R CA 0.006 56.039 56.100 -0.112 0.000 1.038 121 R CB -0.641 29.547 30.300 -0.187 0.000 0.957 121 R HN 0.472 nan 8.270 nan 0.000 0.484 122 C N 1.851 121.097 119.300 -0.090 0.000 2.651 122 C HA 0.052 4.512 4.460 0.001 0.000 0.410 122 C C 0.972 175.924 174.990 -0.062 0.000 1.372 122 C CA -0.158 58.816 59.018 -0.073 0.000 1.707 122 C CB -0.006 27.712 27.740 -0.037 0.000 2.501 122 C HN 0.495 nan 8.230 nan 0.000 0.598 123 Q N 4.623 124.385 119.800 -0.063 0.000 2.198 123 Q HA 0.264 4.604 4.340 0.001 0.000 0.209 123 Q C 0.139 176.126 176.000 -0.023 0.000 0.848 123 Q CA 0.141 55.917 55.803 -0.046 0.000 0.974 123 Q CB 0.199 28.904 28.738 -0.056 0.000 1.115 123 Q HN 0.792 nan 8.270 nan 0.000 0.494 124 I N 3.600 124.163 120.570 -0.013 0.000 2.598 124 I HA 0.036 4.207 4.170 0.001 0.000 0.284 124 I C -1.885 174.230 176.117 -0.003 0.000 1.140 124 I CA -1.552 59.750 61.300 0.003 0.000 1.420 124 I CB 0.152 38.160 38.000 0.014 0.000 1.387 124 I HN -0.186 nan 8.210 nan 0.000 0.553 125 P HA -0.038 nan 4.420 nan 0.000 0.265 125 P C 0.421 177.718 177.300 -0.004 0.000 1.187 125 P CA -0.006 63.091 63.100 -0.005 0.000 0.766 125 P CB 0.772 32.469 31.700 -0.005 0.000 0.820 126 A N 2.671 125.486 122.820 -0.007 0.000 2.076 126 A HA -0.165 4.155 4.320 0.001 0.000 0.220 126 A C 1.932 179.512 177.584 -0.005 0.000 1.160 126 A CA 1.977 54.010 52.037 -0.008 0.000 0.653 126 A CB -1.224 17.770 19.000 -0.009 0.000 0.801 126 A HN 0.598 nan 8.150 nan 0.000 0.455 127 S N -1.368 114.330 115.700 -0.004 0.000 2.593 127 S HA 0.056 4.526 4.470 0.001 0.000 0.217 127 S C 0.041 174.642 174.600 0.002 0.000 0.966 127 S CA 0.573 58.772 58.200 -0.002 0.000 0.914 127 S CB -0.001 63.198 63.200 -0.003 0.000 0.776 127 S HN 0.378 nan 8.310 nan 0.000 0.523 128 D N 0.704 121.108 120.400 0.006 0.000 2.804 128 D HA 0.333 4.973 4.640 0.001 0.000 0.308 128 D C 0.199 176.511 176.300 0.020 0.000 1.371 128 D CA -0.065 53.944 54.000 0.016 0.000 0.823 128 D CB 0.683 41.496 40.800 0.021 0.000 1.126 128 D HN 0.295 nan 8.370 nan 0.000 0.467 129 M N -0.107 119.498 119.600 0.009 0.000 2.346 129 M HA 0.126 4.606 4.480 0.001 0.000 0.280 129 M C 0.515 176.815 176.300 -0.001 0.000 1.075 129 M CA -0.071 55.231 55.300 0.003 0.000 0.989 129 M CB 0.163 32.758 32.600 -0.009 0.000 1.447 129 M HN 0.024 nan 8.290 nan 0.000 0.511 130 E N 2.135 122.337 120.200 0.004 0.000 2.652 130 E HA -0.130 4.220 4.350 0.001 0.000 0.255 130 E C 0.017 176.618 176.600 0.001 0.000 0.952 130 E CA 0.387 56.788 56.400 0.003 0.000 0.947 130 E CB 0.271 29.976 29.700 0.007 0.000 0.912 130 E HN 0.288 nan 8.360 nan 0.000 0.489 131 N N 2.117 120.814 118.700 -0.005 0.000 2.741 131 N HA -0.211 4.529 4.740 0.001 0.000 0.251 131 N C -1.113 174.389 175.510 -0.013 0.000 1.112 131 N CA 1.180 54.225 53.050 -0.009 0.000 0.750 131 N CB -1.203 37.279 38.487 -0.008 0.000 1.119 131 N HN 0.428 nan 8.380 nan 0.000 0.561 132 I N -0.130 120.430 120.570 -0.016 0.000 2.465 132 I HA 0.362 4.533 4.170 0.001 0.000 0.291 132 I C -0.038 176.049 176.117 -0.050 0.000 1.014 132 I CA -0.450 60.836 61.300 -0.023 0.000 1.093 132 I CB 2.252 40.248 38.000 -0.007 0.000 1.267 132 I HN -0.183 nan 8.210 nan 0.000 0.431 133 T N 6.302 120.810 114.554 -0.077 0.000 2.886 133 T HA 0.598 4.949 4.350 0.001 0.000 0.292 133 T C -0.884 173.684 174.700 -0.220 0.000 1.012 133 T CA -0.507 61.501 62.100 -0.154 0.000 0.982 133 T CB 2.025 70.802 68.868 -0.150 0.000 1.018 133 T HN 0.076 nan 8.240 nan 0.000 0.451 134 L N 3.479 124.520 121.223 -0.303 0.000 2.365 134 L HA 0.531 4.872 4.340 0.001 0.000 0.273 134 L C -0.578 176.049 176.870 -0.404 0.000 1.000 134 L CA -0.598 54.096 54.840 -0.244 0.000 0.819 134 L CB 1.365 43.349 42.059 -0.124 0.000 1.284 134 L HN 0.670 nan 8.230 nan 0.000 0.418 135 H N 2.634 121.684 119.070 -0.033 0.000 2.744 135 H HA 0.300 4.856 4.556 0.001 0.000 0.339 135 H C -0.867 174.430 175.328 -0.052 0.000 1.004 135 H CA -0.521 55.500 56.048 -0.044 0.000 1.257 135 H CB 2.210 31.937 29.762 -0.059 0.000 1.552 135 H HN 0.533 nan 8.280 nan 0.000 0.522 136 Q N 1.815 121.654 119.800 0.065 0.000 2.267 136 Q HA 0.525 4.866 4.340 0.001 0.000 0.255 136 Q C -0.320 175.678 176.000 -0.004 0.000 0.923 136 Q CA -0.456 55.360 55.803 0.021 0.000 0.925 136 Q CB 0.974 29.719 28.738 0.011 0.000 1.195 136 Q HN 0.964 nan 8.270 nan 0.000 0.417 137 G N 2.589 111.369 108.800 -0.034 0.000 2.387 137 G HA2 0.107 4.067 3.960 0.001 0.000 0.294 137 G HA3 0.107 4.067 3.960 0.001 0.000 0.294 137 G C -1.904 172.947 174.900 -0.082 0.000 1.509 137 G CA -0.754 44.297 45.100 -0.081 0.000 0.806 137 G HN 0.560 nan 8.290 nan 0.000 0.546 138 D N -0.270 120.080 120.400 -0.082 0.000 2.198 138 D HA 0.316 4.956 4.640 0.001 0.000 0.245 138 D C 1.152 177.420 176.300 -0.053 0.000 1.079 138 D CA -0.369 53.608 54.000 -0.038 0.000 0.854 138 D CB 1.882 42.678 40.800 -0.007 0.000 1.148 138 D HN 0.310 nan 8.370 nan 0.000 0.456 139 C N 1.171 120.495 119.300 0.039 0.000 2.432 139 C HA -0.076 4.385 4.460 0.001 0.000 0.282 139 C C 2.508 177.623 174.990 0.208 0.000 1.388 139 C CA 0.245 59.381 59.018 0.196 0.000 1.777 139 C CB -0.692 27.213 27.740 0.275 0.000 1.882 139 C HN 0.585 nan 8.230 nan 0.000 0.520 140 S N 0.715 116.488 115.700 0.122 0.000 2.507 140 S HA -0.069 4.401 4.470 0.001 0.000 0.235 140 S C -0.131 174.515 174.600 0.077 0.000 0.988 140 S CA 0.886 59.148 58.200 0.104 0.000 0.944 140 S CB -0.433 62.814 63.200 0.079 0.000 0.762 140 S HN 0.754 nan 8.310 nan 0.000 0.526 141 D N 0.287 120.715 120.400 0.048 0.000 2.344 141 D HA 0.361 5.001 4.640 0.001 0.000 0.239 141 D C 0.429 176.736 176.300 0.011 0.000 1.064 141 D CA -0.462 53.545 54.000 0.012 0.000 0.829 141 D CB 1.157 41.938 40.800 -0.030 0.000 1.129 141 D HN -0.071 nan 8.370 nan 0.000 0.506 142 L N 1.325 122.565 121.223 0.027 0.000 2.549 142 L HA -0.109 4.231 4.340 0.001 0.000 0.229 142 L C 1.785 178.577 176.870 -0.130 0.000 1.158 142 L CA 0.849 55.703 54.840 0.023 0.000 0.842 142 L CB -0.696 41.350 42.059 -0.021 0.000 0.952 142 L HN 0.566 nan 8.230 nan 0.000 0.452 143 T N -3.276 111.179 114.554 -0.165 0.000 2.720 143 T HA -0.215 4.135 4.350 0.001 0.000 0.268 143 T C 1.814 176.314 174.700 -0.333 0.000 1.037 143 T CA 1.830 63.768 62.100 -0.270 0.000 1.144 143 T CB -0.708 68.038 68.868 -0.203 0.000 0.864 143 T HN 0.256 nan 8.240 nan 0.000 0.444 144 T N 1.657 115.984 114.554 -0.380 0.000 2.721 144 T HA -0.089 4.262 4.350 0.001 0.000 0.268 144 T C 1.388 175.676 174.700 -0.688 0.000 1.038 144 T CA 1.502 63.263 62.100 -0.565 0.000 1.145 144 T CB -0.567 67.800 68.868 -0.836 0.000 0.858 144 T HN 0.544 nan 8.240 nan 0.000 0.459 145 F N 0.736 120.437 119.950 -0.414 0.000 2.446 145 F HA 0.239 4.767 4.527 0.001 0.000 0.292 145 F C 2.365 177.929 175.800 -0.393 0.000 1.096 145 F CA 0.107 57.730 58.000 -0.628 0.000 1.438 145 F CB -0.187 37.921 39.000 -1.488 0.000 1.107 145 F HN 0.115 nan 8.300 nan 0.000 0.546 146 E N -0.492 119.601 120.200 -0.178 0.000 2.150 146 E HA -0.175 4.176 4.350 0.001 0.000 0.193 146 E C 1.358 177.997 176.600 0.065 0.000 0.985 146 E CA 1.151 57.570 56.400 0.032 0.000 0.814 146 E CB -0.304 29.328 29.700 -0.114 0.000 0.752 146 E HN 0.584 nan 8.360 nan 0.000 0.466 147 H N -0.591 118.462 119.070 -0.027 0.000 2.548 147 H HA 0.030 4.587 4.556 0.001 0.000 0.268 147 H C -0.107 175.193 175.328 -0.046 0.000 0.975 147 H CA -0.830 55.194 56.048 -0.040 0.000 1.195 147 H CB 0.355 30.064 29.762 -0.088 0.000 1.397 147 H HN -0.023 nan 8.280 nan 0.000 0.572 148 L N 2.225 123.493 121.223 0.075 0.000 2.499 148 L HA -0.016 4.325 4.340 0.001 0.000 0.273 148 L C 0.665 177.614 176.870 0.131 0.000 1.195 148 L CA 0.740 55.609 54.840 0.049 0.000 0.882 148 L CB 0.270 42.408 42.059 0.131 0.000 1.133 148 L HN 0.186 nan 8.230 nan 0.000 0.483 149 R N 2.626 123.188 120.500 0.103 0.000 2.649 149 R HA 0.226 4.566 4.340 0.001 0.000 0.270 149 R C -0.038 176.339 176.300 0.128 0.000 1.105 149 R CA -0.890 55.277 56.100 0.111 0.000 1.193 149 R CB 0.501 30.854 30.300 0.089 0.000 1.120 149 R HN 0.541 nan 8.270 nan 0.000 0.561 150 E N 1.516 121.786 120.200 0.116 0.000 2.437 150 E HA -0.038 4.313 4.350 0.001 0.000 0.263 150 E C -0.253 176.408 176.600 0.103 0.000 1.030 150 E CA 0.775 57.248 56.400 0.122 0.000 0.934 150 E CB 0.610 30.374 29.700 0.107 0.000 0.943 150 E HN 0.259 nan 8.360 nan 0.000 0.444 151 M N 1.260 120.919 119.600 0.097 0.000 2.530 151 M HA 0.450 4.930 4.480 0.001 0.000 0.307 151 M C -0.312 175.964 176.300 -0.039 0.000 1.161 151 M CA -0.847 54.464 55.300 0.018 0.000 0.903 151 M CB 2.106 34.697 32.600 -0.015 0.000 1.711 151 M HN 0.455 nan 8.290 nan 0.000 0.451 152 A N 1.544 124.335 122.820 -0.048 0.000 2.346 152 A HA 0.528 4.849 4.320 0.001 0.000 0.252 152 A C -0.646 176.827 177.584 -0.185 0.000 1.089 152 A CA -0.150 51.886 52.037 -0.000 0.000 0.797 152 A CB 0.296 19.304 19.000 0.014 0.000 1.047 152 A HN 0.880 nan 8.150 nan 0.000 0.494 153 H N -0.270 118.813 119.070 0.022 0.000 2.834 153 H HA 0.401 4.957 4.556 0.001 0.000 0.369 153 H C -2.391 172.944 175.328 0.011 0.000 1.174 153 H CA -1.588 54.474 56.048 0.022 0.000 1.165 153 H CB 1.157 30.931 29.762 0.020 0.000 1.820 153 H HN 0.462 nan 8.280 nan 0.000 0.558 154 P HA 0.110 nan 4.420 nan 0.000 0.271 154 P C -0.771 176.558 177.300 0.048 0.000 1.233 154 P CA -0.235 62.949 63.100 0.139 0.000 0.789 154 P CB 0.794 32.557 31.700 0.105 0.000 0.951 155 L N 0.802 122.070 121.223 0.076 0.000 2.455 155 L HA 0.571 4.911 4.340 0.001 0.000 0.264 155 L C -1.452 175.488 176.870 0.117 0.000 0.968 155 L CA -0.603 54.243 54.840 0.010 0.000 0.827 155 L CB 1.405 43.405 42.059 -0.099 0.000 1.317 155 L HN 0.194 nan 8.230 nan 0.000 0.407 156 I N 4.449 125.049 120.570 0.050 0.000 2.362 156 I HA 0.334 4.504 4.170 0.001 0.000 0.289 156 I C -1.156 174.980 176.117 0.032 0.000 0.994 156 I CA -0.308 61.039 61.300 0.079 0.000 1.158 156 I CB 1.615 39.572 38.000 -0.072 0.000 1.315 156 I HN 0.461 nan 8.210 nan 0.000 0.451 157 F N 7.803 127.735 119.950 -0.030 0.000 2.427 157 F HA 0.646 5.173 4.527 0.001 0.000 0.346 157 F C -0.601 175.030 175.800 -0.282 0.000 1.120 157 F CA -0.522 57.402 58.000 -0.127 0.000 1.033 157 F CB 0.972 39.944 39.000 -0.046 0.000 1.126 157 F HN 0.216 nan 8.300 nan 0.000 0.462 158 I N 5.152 125.501 120.570 -0.367 0.000 2.439 158 I HA 0.166 4.336 4.170 0.001 0.000 0.285 158 I C -1.178 174.795 176.117 -0.240 0.000 1.021 158 I CA -0.791 60.378 61.300 -0.219 0.000 1.091 158 I CB 1.654 39.561 38.000 -0.155 0.000 1.242 158 I HN 0.464 nan 8.210 nan 0.000 0.439 159 D N 4.792 125.107 120.400 -0.141 0.000 2.336 159 D HA 0.121 4.761 4.640 0.001 0.000 0.249 159 D C -0.031 176.243 176.300 -0.042 0.000 1.213 159 D CA 0.422 54.407 54.000 -0.025 0.000 0.870 159 D CB 0.827 41.696 40.800 0.115 0.000 1.076 159 D HN 0.367 nan 8.370 nan 0.000 0.483 160 D N 2.280 122.574 120.400 -0.176 0.000 2.563 160 D HA 0.306 4.947 4.640 0.001 0.000 0.237 160 D C 0.629 176.541 176.300 -0.645 0.000 1.282 160 D CA -0.001 53.800 54.000 -0.330 0.000 0.816 160 D CB 0.816 41.557 40.800 -0.097 0.000 1.066 160 D HN 0.391 nan 8.370 nan 0.000 0.501 161 A N -0.613 121.866 122.820 -0.568 0.000 2.074 161 A HA 0.142 4.463 4.320 0.001 0.000 0.200 161 A C 0.478 177.981 177.584 -0.136 0.000 1.335 161 A CA 0.267 52.125 52.037 -0.298 0.000 0.922 161 A CB 0.004 18.984 19.000 -0.034 0.000 0.972 161 A HN 0.274 nan 8.150 nan 0.000 0.475 162 H N -1.691 117.510 119.070 0.217 0.000 3.022 162 H HA -0.158 4.398 4.556 0.001 0.000 0.258 162 H C 0.232 175.794 175.328 0.391 0.000 1.212 162 H CA 0.612 56.852 56.048 0.320 0.000 1.126 162 H CB -2.209 27.687 29.762 0.224 0.000 1.267 162 H HN 0.948 nan 8.280 nan 0.000 0.345 163 A N 0.440 123.481 122.820 0.370 0.000 2.343 163 A HA 0.574 4.895 4.320 0.001 0.000 0.316 163 A C 0.954 178.699 177.584 0.267 0.000 1.104 163 A CA 0.134 52.349 52.037 0.298 0.000 0.768 163 A CB 1.261 20.391 19.000 0.217 0.000 1.213 163 A HN 0.289 nan 8.150 nan 0.000 0.456 164 N N 1.063 119.900 118.700 0.228 0.000 2.725 164 N HA -0.162 4.578 4.740 0.001 0.000 0.249 164 N C 0.918 176.553 175.510 0.207 0.000 1.103 164 N CA 1.566 54.731 53.050 0.193 0.000 0.707 164 N CB -1.289 37.303 38.487 0.174 0.000 1.043 164 N HN 0.696 nan 8.380 nan 0.000 0.553 165 T N -1.363 113.343 114.554 0.254 0.000 2.788 165 T HA -0.078 4.273 4.350 0.001 0.000 0.268 165 T C 1.387 176.115 174.700 0.046 0.000 1.044 165 T CA 1.576 63.820 62.100 0.240 0.000 1.139 165 T CB -0.293 68.820 68.868 0.409 0.000 0.867 165 T HN 0.385 nan 8.240 nan 0.000 0.454 166 F N 1.513 121.510 119.950 0.077 0.000 2.293 166 F HA 0.098 4.625 4.527 0.001 0.000 0.297 166 F C 2.421 178.230 175.800 0.016 0.000 1.089 166 F CA 0.376 58.377 58.000 0.002 0.000 1.377 166 F CB -0.275 38.705 39.000 -0.033 0.000 1.051 166 F HN 0.061 nan 8.300 nan 0.000 0.511 167 N N 0.537 119.345 118.700 0.180 0.000 2.244 167 N HA -0.114 4.626 4.740 0.001 0.000 0.183 167 N C 1.977 177.549 175.510 0.103 0.000 1.016 167 N CA 1.200 54.325 53.050 0.125 0.000 0.866 167 N CB -0.296 38.251 38.487 0.100 0.000 0.980 167 N HN 0.280 nan 8.380 nan 0.000 0.430 168 I N 0.542 121.139 120.570 0.045 0.000 2.353 168 I HA -0.185 3.985 4.170 0.001 0.000 0.248 168 I C 2.425 178.502 176.117 -0.067 0.000 1.119 168 I CA 0.696 61.955 61.300 -0.067 0.000 1.417 168 I CB -0.090 37.840 38.000 -0.117 0.000 1.078 168 I HN 0.087 nan 8.210 nan 0.000 0.421 169 M N 0.874 120.328 119.600 -0.244 0.000 2.132 169 M HA -0.250 4.231 4.480 0.001 0.000 0.263 169 M C 2.375 178.473 176.300 -0.338 0.000 1.065 169 M CA 1.790 56.597 55.300 -0.821 0.000 1.122 169 M CB -0.132 31.705 32.600 -1.272 0.000 1.365 169 M HN 0.033 nan 8.290 nan 0.000 0.411 170 K N -0.737 119.713 120.400 0.083 0.000 2.057 170 K HA -0.263 4.057 4.320 0.001 0.000 0.207 170 K C 1.885 178.542 176.600 0.096 0.000 1.049 170 K CA 1.968 58.394 56.287 0.233 0.000 0.931 170 K CB -0.575 32.046 32.500 0.201 0.000 0.714 170 K HN 0.600 nan 8.250 nan 0.000 0.440 171 W N 1.164 122.442 121.300 -0.037 0.000 2.358 171 W HA -0.143 4.518 4.660 0.001 0.000 0.303 171 W C 1.924 178.441 176.519 -0.002 0.000 1.208 171 W CA 2.261 59.628 57.345 0.036 0.000 1.274 171 W CB -0.332 29.106 29.460 -0.036 0.000 1.138 171 W HN 0.187 nan 8.180 nan 0.000 0.515 172 A N -0.239 122.493 122.820 -0.146 0.000 1.969 172 A HA -0.105 4.215 4.320 0.001 0.000 0.218 172 A C 1.991 179.338 177.584 -0.395 0.000 1.169 172 A CA 1.896 53.688 52.037 -0.410 0.000 0.635 172 A CB -1.086 17.756 19.000 -0.263 0.000 0.810 172 A HN 0.196 nan 8.150 nan 0.000 0.445 173 V N 0.574 120.312 119.914 -0.293 0.000 2.295 173 V HA -0.218 3.903 4.120 0.001 0.000 0.246 173 V C 2.058 177.972 176.094 -0.300 0.000 1.049 173 V CA 2.351 64.519 62.300 -0.219 0.000 1.024 173 V CB -0.646 31.128 31.823 -0.082 0.000 0.648 173 V HN 0.494 nan 8.190 nan 0.000 0.447 174 D N -1.424 118.726 120.400 -0.416 0.000 2.194 174 D HA -0.060 4.580 4.640 0.001 0.000 0.204 174 D C 1.739 177.532 176.300 -0.844 0.000 0.964 174 D CA 1.167 54.787 54.000 -0.632 0.000 0.846 174 D CB -0.082 40.248 40.800 -0.783 0.000 0.962 174 D HN 0.541 nan 8.370 nan 0.000 0.490 175 H N -1.512 117.219 119.070 -0.565 0.000 3.233 175 H HA 0.242 4.798 4.556 0.001 0.000 0.263 175 H C 1.061 176.071 175.328 -0.530 0.000 1.168 175 H CA -0.029 55.670 56.048 -0.582 0.000 1.159 175 H CB 1.576 30.849 29.762 -0.816 0.000 1.593 175 H HN 0.046 nan 8.280 nan 0.000 0.580 176 L N -0.232 120.748 121.223 -0.404 0.000 2.437 176 L HA 0.286 4.626 4.340 0.001 0.000 0.188 176 L C -0.331 176.552 176.870 0.022 0.000 1.123 176 L CA 0.457 55.200 54.840 -0.160 0.000 0.981 176 L CB 0.153 42.088 42.059 -0.207 0.000 1.935 176 L HN -0.092 nan 8.230 nan 0.000 0.494 177 L N 2.060 123.254 121.223 -0.048 0.000 2.410 177 L HA 0.234 4.575 4.340 0.001 0.000 0.273 177 L C -0.153 176.700 176.870 -0.028 0.000 1.152 177 L CA 0.248 55.109 54.840 0.035 0.000 0.855 177 L CB 0.482 42.538 42.059 -0.006 0.000 1.129 177 L HN 0.270 nan 8.230 nan 0.000 0.463 178 E N 1.812 122.004 120.200 -0.014 0.000 2.264 178 E HA 0.244 4.595 4.350 0.001 0.000 0.260 178 E C -0.770 175.795 176.600 -0.058 0.000 0.961 178 E CA -0.992 55.339 56.400 -0.115 0.000 0.834 178 E CB 1.544 31.062 29.700 -0.304 0.000 1.230 178 E HN 0.465 nan 8.360 nan 0.000 0.412 179 E N 0.013 120.168 120.200 -0.074 0.000 2.652 179 E HA -0.058 4.292 4.350 0.001 0.000 0.255 179 E C 0.482 177.057 176.600 -0.042 0.000 0.952 179 E CA 1.211 57.576 56.400 -0.058 0.000 0.947 179 E CB 0.005 29.670 29.700 -0.058 0.000 0.912 179 E HN 0.763 nan 8.360 nan 0.000 0.489 180 G N 3.962 112.722 108.800 -0.066 0.000 2.217 180 G HA2 -0.223 3.737 3.960 0.001 0.000 0.246 180 G HA3 -0.223 3.737 3.960 0.001 0.000 0.246 180 G C -0.111 174.732 174.900 -0.096 0.000 0.990 180 G CA 0.136 45.186 45.100 -0.084 0.000 0.627 180 G HN 0.632 nan 8.290 nan 0.000 0.522 181 D N -0.154 120.237 120.400 -0.015 0.000 2.368 181 D HA 0.517 5.158 4.640 0.001 0.000 0.240 181 D C 0.183 176.481 176.300 -0.003 0.000 1.169 181 D CA 0.318 54.368 54.000 0.084 0.000 0.906 181 D CB 0.349 41.249 40.800 0.167 0.000 1.187 181 D HN 0.251 nan 8.370 nan 0.000 0.435 182 Y N 0.023 120.408 120.300 0.141 0.000 2.420 182 Y HA 0.426 4.977 4.550 0.001 0.000 0.334 182 Y C -0.393 175.650 175.900 0.239 0.000 1.094 182 Y CA -0.860 57.339 58.100 0.166 0.000 1.126 182 Y CB 1.308 39.849 38.460 0.136 0.000 1.217 182 Y HN 0.206 nan 8.280 nan 0.000 0.462 183 F N 4.462 124.552 119.950 0.233 0.000 2.499 183 F HA 0.641 5.168 4.527 0.001 0.000 0.333 183 F C -1.270 174.654 175.800 0.205 0.000 1.138 183 F CA -0.825 57.289 58.000 0.190 0.000 0.945 183 F CB 0.598 39.600 39.000 0.004 0.000 1.181 183 F HN 0.280 nan 8.300 nan 0.000 0.435 184 I N 7.669 128.280 120.570 0.068 0.000 2.410 184 I HA 0.354 4.525 4.170 0.001 0.000 0.286 184 I C -0.787 175.377 176.117 0.079 0.000 1.009 184 I CA -0.608 60.781 61.300 0.148 0.000 1.111 184 I CB 1.889 39.992 38.000 0.172 0.000 1.262 184 I HN 0.443 nan 8.210 nan 0.000 0.443 185 I N 6.501 127.176 120.570 0.176 0.000 2.291 185 I HA 0.191 4.361 4.170 0.001 0.000 0.290 185 I C 0.328 176.534 176.117 0.149 0.000 1.050 185 I CA -0.330 61.082 61.300 0.187 0.000 1.245 185 I CB 0.380 38.533 38.000 0.256 0.000 1.405 185 I HN 0.507 nan 8.210 nan 0.000 0.478 186 E N 6.278 126.587 120.200 0.182 0.000 2.354 186 E HA 0.069 4.419 4.350 0.001 0.000 0.269 186 E C -0.065 176.593 176.600 0.096 0.000 1.036 186 E CA -0.209 56.294 56.400 0.170 0.000 0.876 186 E CB 0.856 30.686 29.700 0.216 0.000 1.009 186 E HN 0.598 nan 8.360 nan 0.000 0.416 187 D N 0.760 121.167 120.400 0.010 0.000 2.429 187 D HA -0.256 4.384 4.640 0.001 0.000 0.162 187 D C 1.117 177.328 176.300 -0.148 0.000 1.615 187 D CA 1.799 55.763 54.000 -0.060 0.000 1.630 187 D CB -0.579 40.151 40.800 -0.117 0.000 1.347 187 D HN 0.381 nan 8.370 nan 0.000 0.454 188 M N 0.361 119.729 119.600 -0.386 0.000 2.486 188 M HA 0.288 4.769 4.480 0.001 0.000 0.264 188 M C 2.155 178.011 176.300 -0.740 0.000 1.125 188 M CA 0.670 55.501 55.300 -0.781 0.000 1.144 188 M CB 0.047 31.844 32.600 -1.338 0.000 1.353 188 M HN 0.153 nan 8.290 nan 0.000 0.466 189 I N 0.496 120.843 120.570 -0.372 0.000 2.179 189 I HA -0.220 3.951 4.170 0.001 0.000 0.242 189 I C -0.748 175.196 176.117 -0.288 0.000 1.088 189 I CA 1.372 62.563 61.300 -0.181 0.000 1.357 189 I CB -1.346 36.725 38.000 0.118 0.000 1.051 189 I HN 0.176 nan 8.210 nan 0.000 0.409 190 P HA -0.191 nan 4.420 nan 0.000 0.217 190 P C 1.150 178.181 177.300 -0.448 0.000 1.148 190 P CA 1.698 64.597 63.100 -0.333 0.000 0.828 190 P CB -0.116 31.327 31.700 -0.428 0.000 0.783 191 Y N -2.738 117.364 120.300 -0.330 0.000 2.286 191 Y HA -0.106 4.445 4.550 0.001 0.000 0.293 191 Y C 2.356 178.105 175.900 -0.252 0.000 1.124 191 Y CA 0.672 58.536 58.100 -0.392 0.000 1.178 191 Y CB -0.925 37.395 38.460 -0.233 0.000 1.010 191 Y HN -0.045 nan 8.280 nan 0.000 0.536 192 W N -1.150 120.125 121.300 -0.043 0.000 2.388 192 W HA -0.220 4.441 4.660 0.000 0.000 0.294 192 W C 2.354 178.735 176.519 -0.230 0.000 1.212 192 W CA 0.760 58.082 57.345 -0.039 0.000 1.271 192 W CB -1.536 27.946 29.460 0.037 0.000 1.126 192 W HN 0.170 nan 8.180 nan 0.000 0.535 193 Y N 1.389 121.410 120.300 -0.465 0.000 2.293 193 Y HA -0.187 4.363 4.550 0.001 0.000 0.291 193 Y C 2.739 178.535 175.900 -0.173 0.000 1.137 193 Y CA 2.232 60.106 58.100 -0.377 0.000 1.202 193 Y CB -0.635 37.574 38.460 -0.417 0.000 0.990 193 Y HN -0.100 nan 8.280 nan 0.000 0.537 194 R N -1.147 119.139 120.500 -0.358 0.000 2.062 194 R HA -0.172 4.169 4.340 0.001 0.000 0.231 194 R C 2.013 178.149 176.300 -0.273 0.000 1.136 194 R CA 2.041 57.870 56.100 -0.451 0.000 0.948 194 R CB -0.658 29.281 30.300 -0.602 0.000 0.845 194 R HN 0.482 nan 8.270 nan 0.000 0.430 195 Y N -1.263 119.035 120.300 -0.002 0.000 2.337 195 Y HA 0.162 4.713 4.550 0.001 0.000 0.293 195 Y C 1.007 176.913 175.900 0.010 0.000 1.123 195 Y CA 0.070 58.189 58.100 0.033 0.000 1.201 195 Y CB 0.450 38.979 38.460 0.116 0.000 1.011 195 Y HN 0.159 nan 8.280 nan 0.000 0.545 196 A N 0.167 123.079 122.820 0.152 0.000 3.355 196 A HA 0.302 4.623 4.320 0.001 0.000 0.290 196 A C -2.060 175.570 177.584 0.078 0.000 0.973 196 A CA -1.017 51.073 52.037 0.088 0.000 0.933 196 A CB -0.085 18.969 19.000 0.090 0.000 1.138 196 A HN -0.025 nan 8.150 nan 0.000 0.490 197 P HA -0.223 nan 4.420 nan 0.000 0.217 197 P C 1.205 178.587 177.300 0.138 0.000 1.150 197 P CA 1.221 64.335 63.100 0.023 0.000 0.832 197 P CB 0.266 31.823 31.700 -0.239 0.000 0.787 198 Q N -0.201 119.620 119.800 0.036 0.000 1.990 198 Q HA -0.062 4.278 4.340 0.001 0.000 0.200 198 Q C 2.573 178.539 176.000 -0.056 0.000 0.980 198 Q CA 1.076 56.883 55.803 0.008 0.000 0.832 198 Q CB -0.822 27.903 28.738 -0.022 0.000 0.897 198 Q HN 0.304 nan 8.270 nan 0.000 0.427 199 L N -0.052 121.079 121.223 -0.154 0.000 2.083 199 L HA -0.169 4.172 4.340 0.001 0.000 0.209 199 L C 2.423 178.970 176.870 -0.539 0.000 1.083 199 L CA 0.995 55.557 54.840 -0.463 0.000 0.752 199 L CB -0.338 41.371 42.059 -0.584 0.000 0.899 199 L HN 0.166 nan 8.230 nan 0.000 0.433 200 F N 0.264 120.050 119.950 -0.274 0.000 2.186 200 F HA -0.190 4.337 4.527 0.001 0.000 0.299 200 F C 2.547 178.379 175.800 0.053 0.000 1.090 200 F CA 1.625 59.581 58.000 -0.074 0.000 1.307 200 F CB -0.082 39.042 39.000 0.207 0.000 1.019 200 F HN -0.059 nan 8.300 nan 0.000 0.489 201 S N -0.288 115.472 115.700 0.100 0.000 2.406 201 S HA -0.141 4.329 4.470 0.001 0.000 0.228 201 S C 1.801 176.384 174.600 -0.028 0.000 1.020 201 S CA 1.155 59.384 58.200 0.048 0.000 0.965 201 S CB -0.295 63.005 63.200 0.167 0.000 0.798 201 S HN 0.469 nan 8.310 nan 0.000 0.488 202 E N 0.208 120.378 120.200 -0.051 0.000 2.072 202 E HA -0.047 4.304 4.350 0.001 0.000 0.190 202 E C 1.591 178.237 176.600 0.077 0.000 0.982 202 E CA 0.917 57.312 56.400 -0.007 0.000 0.803 202 E CB -0.117 29.567 29.700 -0.027 0.000 0.755 202 E HN 0.638 nan 8.360 nan 0.000 0.453 203 Y N 0.183 120.352 120.300 -0.219 0.000 2.163 203 Y HA -0.175 4.376 4.550 0.001 0.000 0.288 203 Y C 2.376 178.268 175.900 -0.012 0.000 1.136 203 Y CA 0.189 58.120 58.100 -0.282 0.000 1.147 203 Y CB 0.063 38.018 38.460 -0.841 0.000 0.987 203 Y HN 0.069 nan 8.280 nan 0.000 0.509 204 L N -0.542 120.717 121.223 0.060 0.000 2.083 204 L HA -0.184 4.156 4.340 0.001 0.000 0.209 204 L C 2.570 179.537 176.870 0.163 0.000 1.083 204 L CA 1.329 56.251 54.840 0.136 0.000 0.752 204 L CB -0.834 41.124 42.059 -0.168 0.000 0.899 204 L HN 0.303 nan 8.230 nan 0.000 0.433 205 G N -1.013 107.829 108.800 0.070 0.000 2.448 205 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 205 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 205 G C 1.652 176.572 174.900 0.033 0.000 1.127 205 G CA 0.673 45.803 45.100 0.049 0.000 0.766 205 G HN 0.500 nan 8.290 nan 0.000 0.552 206 A N 0.203 123.034 122.820 0.019 0.000 2.015 206 A HA 0.219 4.540 4.320 0.001 0.000 0.219 206 A C 1.641 179.061 177.584 -0.273 0.000 1.163 206 A CA 0.602 52.550 52.037 -0.148 0.000 0.646 206 A CB -0.367 18.483 19.000 -0.249 0.000 0.806 206 A HN 0.319 nan 8.150 nan 0.000 0.448 207 F N 0.194 120.127 119.950 -0.028 0.000 2.664 207 F HA 0.127 4.654 4.527 0.001 0.000 0.301 207 F C 2.113 177.887 175.800 -0.044 0.000 1.126 207 F CA 0.230 58.202 58.000 -0.046 0.000 1.373 207 F CB 0.063 39.035 39.000 -0.046 0.000 1.042 207 F HN 0.320 nan 8.300 nan 0.000 0.535 208 R N -0.202 120.341 120.500 0.071 0.000 2.152 208 R HA -0.112 4.228 4.340 0.001 0.000 0.232 208 R C 0.570 176.882 176.300 0.019 0.000 1.117 208 R CA 1.768 57.895 56.100 0.045 0.000 0.981 208 R CB -0.452 29.859 30.300 0.019 0.000 0.870 208 R HN 0.154 nan 8.270 nan 0.000 0.451 209 D N 0.877 121.275 120.400 -0.004 0.000 2.339 209 D HA 0.001 4.641 4.640 0.001 0.000 0.217 209 D C 1.641 177.931 176.300 -0.017 0.000 1.050 209 D CA 0.837 54.826 54.000 -0.019 0.000 0.856 209 D CB 1.076 41.851 40.800 -0.041 0.000 0.922 209 D HN 0.342 nan 8.370 nan 0.000 0.518 210 V N -2.948 116.972 119.914 0.009 0.000 3.572 210 V HA 0.346 4.467 4.120 0.001 0.000 0.260 210 V C 0.507 176.607 176.094 0.010 0.000 1.324 210 V CA -0.073 62.231 62.300 0.006 0.000 1.068 210 V CB 0.578 32.412 31.823 0.018 0.000 0.837 210 V HN -0.144 nan 8.190 nan 0.000 0.450 211 L N 1.641 122.886 121.223 0.037 0.000 2.388 211 L HA 0.826 5.166 4.340 0.001 0.000 0.264 211 L C -0.527 176.354 176.870 0.017 0.000 0.998 211 L CA -0.253 54.592 54.840 0.008 0.000 0.817 211 L CB 2.485 44.533 42.059 -0.019 0.000 1.338 211 L HN 0.356 nan 8.230 nan 0.000 0.414 212 S N 1.349 117.051 115.700 0.003 0.000 2.599 212 S HA 0.659 5.130 4.470 0.001 0.000 0.287 212 S C -0.724 173.895 174.600 0.031 0.000 1.105 212 S CA -0.879 57.330 58.200 0.015 0.000 0.899 212 S CB 2.110 65.311 63.200 0.001 0.000 1.100 212 S HN 0.639 nan 8.310 nan 0.000 0.482 213 M N 2.503 122.130 119.600 0.045 0.000 2.162 213 M HA 0.256 4.737 4.480 0.001 0.000 0.356 213 M C -0.792 175.547 176.300 0.066 0.000 1.303 213 M CA -0.058 55.284 55.300 0.070 0.000 1.116 213 M CB 0.360 32.999 32.600 0.066 0.000 1.632 213 M HN 0.770 nan 8.290 nan 0.000 0.469 214 D N 5.631 126.098 120.400 0.110 0.000 2.422 214 D HA 0.095 4.735 4.640 0.001 0.000 0.227 214 D C 0.693 177.039 176.300 0.076 0.000 1.190 214 D CA -0.110 53.959 54.000 0.115 0.000 0.905 214 D CB 0.668 41.632 40.800 0.273 0.000 1.034 214 D HN 0.647 nan 8.370 nan 0.000 0.507 215 M N 3.408 123.018 119.600 0.016 0.000 2.557 215 M HA -0.072 4.408 4.480 0.001 0.000 0.259 215 M C 1.607 177.873 176.300 -0.056 0.000 1.086 215 M CA 0.313 55.610 55.300 -0.006 0.000 1.096 215 M CB -0.539 32.054 32.600 -0.011 0.000 1.424 215 M HN 0.393 nan 8.290 nan 0.000 0.488 216 L N -0.936 120.199 121.223 -0.148 0.000 2.179 216 L HA -0.096 4.244 4.340 0.001 0.000 0.208 216 L C 1.483 178.132 176.870 -0.369 0.000 1.096 216 L CA 1.793 56.439 54.840 -0.324 0.000 0.779 216 L CB -0.312 41.422 42.059 -0.541 0.000 0.922 216 L HN 0.240 nan 8.230 nan 0.000 0.443 217 Y N -2.613 117.713 120.300 0.044 0.000 2.444 217 Y HA 0.345 4.895 4.550 0.001 0.000 0.252 217 Y C 2.218 178.115 175.900 -0.006 0.000 1.091 217 Y CA 0.144 58.246 58.100 0.004 0.000 1.276 217 Y CB -0.153 38.294 38.460 -0.022 0.000 1.170 217 Y HN 0.111 nan 8.280 nan 0.000 0.517 218 A N 0.534 123.435 122.820 0.135 0.000 2.067 218 A HA -0.123 4.197 4.320 0.001 0.000 0.219 218 A C 1.423 179.039 177.584 0.053 0.000 1.158 218 A CA 1.495 53.589 52.037 0.095 0.000 0.661 218 A CB -0.295 18.756 19.000 0.085 0.000 0.801 218 A HN 0.335 nan 8.150 nan 0.000 0.452 219 N N -0.854 117.870 118.700 0.040 0.000 2.204 219 N HA 0.280 5.020 4.740 0.001 0.000 0.219 219 N C 0.833 176.354 175.510 0.018 0.000 1.151 219 N CA 0.751 53.813 53.050 0.020 0.000 0.867 219 N CB 0.673 39.166 38.487 0.010 0.000 1.043 219 N HN 0.405 nan 8.380 nan 0.000 0.516 220 A N 0.131 122.971 122.820 0.033 0.000 2.308 220 A HA 0.242 4.563 4.320 0.001 0.000 0.217 220 A C 0.730 178.316 177.584 0.003 0.000 1.216 220 A CA 0.070 52.125 52.037 0.030 0.000 0.864 220 A CB 0.209 19.254 19.000 0.074 0.000 0.902 220 A HN 0.140 nan 8.150 nan 0.000 0.499 221 S N -1.348 114.346 115.700 -0.010 0.000 2.542 221 S HA 0.339 4.809 4.470 0.001 0.000 0.276 221 S C 0.681 175.269 174.600 -0.021 0.000 1.148 221 S CA 0.416 58.600 58.200 -0.027 0.000 0.886 221 S CB 0.910 64.078 63.200 -0.054 0.000 1.109 221 S HN 0.777 nan 8.310 nan 0.000 0.458 222 S N 2.727 118.416 115.700 -0.019 0.000 2.402 222 S HA -0.131 4.339 4.470 0.001 0.000 0.229 222 S C 1.483 176.080 174.600 -0.005 0.000 1.021 222 S CA 1.085 59.277 58.200 -0.013 0.000 0.974 222 S CB -0.673 62.524 63.200 -0.006 0.000 0.800 222 S HN 0.792 nan 8.310 nan 0.000 0.484 223 Q N 0.524 120.323 119.800 -0.001 0.000 2.172 223 Q HA 0.217 4.557 4.340 0.001 0.000 0.200 223 Q C 1.787 177.800 176.000 0.020 0.000 0.964 223 Q CA 0.997 56.812 55.803 0.019 0.000 0.855 223 Q CB -0.242 28.511 28.738 0.025 0.000 0.918 223 Q HN 0.566 nan 8.270 nan 0.000 0.444 224 L N 0.472 121.694 121.223 -0.002 0.000 2.607 224 L HA 0.121 4.461 4.340 0.001 0.000 0.228 224 L C 0.273 177.152 176.870 0.014 0.000 1.123 224 L CA -0.478 54.362 54.840 -0.000 0.000 0.890 224 L CB 0.016 42.035 42.059 -0.067 0.000 1.103 224 L HN 0.090 nan 8.230 nan 0.000 0.468 225 D N 2.293 122.694 120.400 0.002 0.000 2.819 225 D HA -0.148 4.492 4.640 0.001 0.000 0.236 225 D C 0.721 177.030 176.300 0.015 0.000 1.181 225 D CA 0.704 54.702 54.000 -0.003 0.000 0.855 225 D CB 0.279 41.060 40.800 -0.031 0.000 1.146 225 D HN 0.131 nan 8.370 nan 0.000 0.540 226 R N 1.794 122.315 120.500 0.035 0.000 3.758 226 R HA -0.199 4.142 4.340 0.001 0.000 0.299 226 R C 1.067 177.436 176.300 0.116 0.000 1.182 226 R CA 0.886 57.024 56.100 0.063 0.000 0.809 226 R CB -1.839 28.482 30.300 0.035 0.000 1.249 226 R HN 0.517 nan 8.270 nan 0.000 0.497 227 G N -0.611 108.258 108.800 0.114 0.000 3.228 227 G HA2 0.306 4.266 3.960 0.001 0.000 0.245 227 G HA3 0.306 4.266 3.960 0.001 0.000 0.245 227 G C 0.106 175.110 174.900 0.173 0.000 1.051 227 G CA -0.037 45.153 45.100 0.151 0.000 0.809 227 G HN 0.072 nan 8.290 nan 0.000 0.531 228 V N 2.494 122.509 119.914 0.169 0.000 2.348 228 V HA 0.528 4.648 4.120 0.001 0.000 0.270 228 V C -0.190 176.059 176.094 0.258 0.000 1.037 228 V CA -0.356 62.084 62.300 0.232 0.000 0.872 228 V CB 0.817 32.781 31.823 0.235 0.000 1.002 228 V HN 0.136 nan 8.190 nan 0.000 0.464 229 L N 6.103 127.498 121.223 0.287 0.000 2.341 229 L HA 0.811 5.151 4.340 0.001 0.000 0.267 229 L C -0.127 176.807 176.870 0.107 0.000 1.009 229 L CA -0.945 54.003 54.840 0.179 0.000 0.819 229 L CB 2.266 44.408 42.059 0.139 0.000 1.323 229 L HN 0.637 nan 8.230 nan 0.000 0.425 230 R N 0.284 120.749 120.500 -0.058 0.000 2.836 230 R HA 0.625 4.965 4.340 0.001 0.000 0.269 230 R C -0.987 175.245 176.300 -0.112 0.000 1.010 230 R CA -1.183 54.793 56.100 -0.207 0.000 0.930 230 R CB 1.343 31.324 30.300 -0.531 0.000 1.218 230 R HN 0.302 nan 8.270 nan 0.000 0.473 231 R N 1.044 121.480 120.500 -0.107 0.000 2.491 231 R HA 0.256 4.596 4.340 0.001 0.000 0.283 231 R C -0.589 175.668 176.300 -0.073 0.000 1.072 231 R CA -0.300 55.757 56.100 -0.071 0.000 1.048 231 R CB 1.329 31.595 30.300 -0.057 0.000 0.983 231 R HN 0.465 nan 8.270 nan 0.000 0.450 232 V N 2.399 122.280 119.914 -0.055 0.000 2.850 232 V HA 0.566 4.687 4.120 0.001 0.000 0.315 232 V C 0.458 176.520 176.094 -0.053 0.000 1.064 232 V CA -0.513 61.757 62.300 -0.050 0.000 0.979 232 V CB 1.849 33.649 31.823 -0.038 0.000 1.039 232 V HN 0.986 nan 8.190 nan 0.000 0.452 233 A N 0.000 122.790 122.820 -0.050 0.000 2.254 233 A HA 0.000 4.320 4.320 0.001 0.000 0.244 233 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 233 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486