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 3hwp_1_A DATA FIRST_RESID 4 DATA SEQUENCE RNXTPFTYFS LPXQKLFLRN QAAVRNKPYA KYFRSEXRVP LSAVRKIQQG DATA SEQUENCE PXALEDTLTP SIEDINRLLE PDFVSEESGY ALLPGPXAYV QSRKFFPGCT DATA SEQUENCE AQXFKWWFIW HPAESERYTL WFPYAHVSNP CVHHQRLRDE SLSFEERLYG DATA SEQUENCE NTFCASEYVG DRLXHLHIDF QQPASLGLNT DLYREAKIDG SVSALXSLAD DATA SEQUENCE HPEVPVSLXV HLFKEVPDGX YLTSRYWVGA HPSXARFPGA EKAASLLKEN DATA SEQUENCE GFGEAELETL AYEFAVHDXC EFNHLASFLP DLYREFGT 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.313 176.300 0.021 0.000 0.893 4 R CA 0.000 56.113 56.100 0.022 0.000 0.921 4 R CB 0.000 30.306 30.300 0.010 0.000 0.687 8 P HA 0.394 nan 4.420 nan 0.000 0.276 8 P C -0.712 176.601 177.300 0.021 0.000 1.230 8 P CA -0.403 62.726 63.100 0.048 0.000 0.776 8 P CB 0.128 31.849 31.700 0.036 0.000 0.888 9 F N 2.544 122.442 119.950 -0.086 0.000 2.529 9 F HA 0.071 4.598 4.527 0.000 0.000 0.365 9 F C 1.737 177.346 175.800 -0.318 0.000 1.102 9 F CA 1.151 59.023 58.000 -0.213 0.000 1.271 9 F CB 0.705 39.532 39.000 -0.289 0.000 1.120 9 F HN 0.352 nan 8.300 nan 0.000 0.579 10 T N 1.743 115.925 114.554 -0.620 0.000 2.985 10 T HA 0.137 4.488 4.350 0.001 0.000 0.254 10 T C -0.351 174.103 174.700 -0.409 0.000 1.021 10 T CA -0.023 61.838 62.100 -0.398 0.000 0.957 10 T CB -0.460 68.222 68.868 -0.310 0.000 1.047 10 T HN 0.471 nan 8.240 nan 0.000 0.511 11 Y N 0.886 120.747 120.300 -0.732 0.000 2.409 11 Y HA 0.605 5.156 4.550 0.001 0.000 0.343 11 Y C -2.039 173.399 175.900 -0.769 0.000 0.973 11 Y CA -2.087 55.704 58.100 -0.516 0.000 1.064 11 Y CB 1.322 39.604 38.460 -0.297 0.000 1.207 11 Y HN 0.050 nan 8.280 nan 0.000 0.452 12 F N 3.676 123.245 119.950 -0.634 0.000 2.585 12 F HA 0.341 4.868 4.527 0.001 0.000 0.319 12 F C 0.014 175.393 175.800 -0.702 0.000 1.165 12 F CA -1.077 56.601 58.000 -0.538 0.000 0.949 12 F CB 1.768 40.414 39.000 -0.589 0.000 1.218 12 F HN 0.529 nan 8.300 nan 0.000 0.453 13 S N 2.370 117.882 115.700 -0.314 0.000 2.569 13 S HA 0.060 4.531 4.470 0.001 0.000 0.274 13 S C 1.210 175.692 174.600 -0.196 0.000 1.353 13 S CA -0.644 57.408 58.200 -0.246 0.000 1.023 13 S CB 0.712 63.902 63.200 -0.016 0.000 0.876 13 S HN 0.761 nan 8.310 nan 0.000 0.540 14 L N 1.840 122.978 121.223 -0.142 0.000 2.013 14 L HA 0.118 4.459 4.340 0.001 0.000 0.212 14 L C -1.743 175.052 176.870 -0.124 0.000 1.073 14 L CA 1.764 56.542 54.840 -0.103 0.000 0.753 14 L CB -1.904 40.122 42.059 -0.055 0.000 0.890 14 L HN 0.560 nan 8.230 nan 0.000 0.432 18 K N 1.124 121.523 120.400 -0.002 0.000 2.057 18 K HA -0.079 4.241 4.320 0.001 0.000 0.207 18 K C 1.931 178.540 176.600 0.015 0.000 1.049 18 K CA 1.357 57.649 56.287 0.009 0.000 0.931 18 K CB -0.021 32.471 32.500 -0.014 0.000 0.714 18 K HN 0.010 nan 8.250 nan 0.000 0.440 19 L N 1.013 122.223 121.223 -0.023 0.000 2.079 19 L HA -0.154 4.187 4.340 0.001 0.000 0.210 19 L C 1.993 178.871 176.870 0.013 0.000 1.081 19 L CA 1.472 56.316 54.840 0.006 0.000 0.752 19 L CB -0.597 41.457 42.059 -0.008 0.000 0.896 19 L HN 0.103 nan 8.230 nan 0.000 0.433 20 F N -0.333 119.533 119.950 -0.140 0.000 2.095 20 F HA -0.245 4.281 4.527 -0.000 0.000 0.298 20 F C 2.047 177.802 175.800 -0.074 0.000 1.104 20 F CA 1.959 59.830 58.000 -0.215 0.000 1.232 20 F CB -0.304 38.388 39.000 -0.513 0.000 0.987 20 F HN 0.069 nan 8.300 nan 0.000 0.475 21 L N 0.158 121.402 121.223 0.035 0.000 2.046 21 L HA -0.210 4.131 4.340 0.001 0.000 0.208 21 L C 2.648 179.432 176.870 -0.143 0.000 1.077 21 L CA 1.490 56.302 54.840 -0.047 0.000 0.747 21 L CB -0.725 41.367 42.059 0.055 0.000 0.896 21 L HN 0.110 nan 8.230 nan 0.000 0.432 22 R N -0.163 120.280 120.500 -0.094 0.000 2.066 22 R HA -0.107 4.233 4.340 0.001 0.000 0.232 22 R C 2.064 178.266 176.300 -0.164 0.000 1.131 22 R CA 1.357 57.400 56.100 -0.095 0.000 0.955 22 R CB -0.562 29.719 30.300 -0.032 0.000 0.851 22 R HN 0.386 nan 8.270 nan 0.000 0.432 23 N N 1.151 119.739 118.700 -0.185 0.000 2.166 23 N HA -0.189 4.552 4.740 0.001 0.000 0.186 23 N C 1.785 176.919 175.510 -0.626 0.000 1.019 23 N CA 1.075 53.978 53.050 -0.244 0.000 0.856 23 N CB -0.197 38.271 38.487 -0.031 0.000 0.993 23 N HN 0.364 nan 8.380 nan 0.000 0.426 24 Q N 0.381 119.725 119.800 -0.759 0.000 2.084 24 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 24 Q C 1.815 177.476 176.000 -0.566 0.000 0.978 24 Q CA 1.538 56.770 55.803 -0.952 0.000 0.844 24 Q CB -0.033 28.287 28.738 -0.695 0.000 0.898 24 Q HN 0.353 nan 8.270 nan 0.000 0.426 25 A N 0.671 123.275 122.820 -0.360 0.000 1.898 25 A HA -0.061 4.259 4.320 0.001 0.000 0.216 25 A C 2.281 179.725 177.584 -0.233 0.000 1.181 25 A CA 1.529 53.424 52.037 -0.237 0.000 0.620 25 A CB -0.952 17.955 19.000 -0.155 0.000 0.819 25 A HN 0.546 nan 8.150 nan 0.000 0.442 26 A N -0.952 121.724 122.820 -0.240 0.000 1.933 26 A HA -0.013 4.308 4.320 0.001 0.000 0.218 26 A C 2.221 179.678 177.584 -0.212 0.000 1.175 26 A CA 1.780 53.706 52.037 -0.185 0.000 0.628 26 A CB -0.823 18.095 19.000 -0.136 0.000 0.814 26 A HN 0.740 nan 8.150 nan 0.000 0.444 27 V N -0.322 119.392 119.914 -0.333 0.000 3.406 27 V HA -0.055 4.065 4.120 0.001 0.000 0.263 27 V C 2.286 178.213 176.094 -0.277 0.000 1.172 27 V CA 1.324 63.442 62.300 -0.303 0.000 1.140 27 V CB -0.776 30.781 31.823 -0.443 0.000 0.784 27 V HN 0.645 nan 8.190 nan 0.000 0.467 28 R N 0.816 121.152 120.500 -0.274 0.000 2.134 28 R HA -0.234 4.106 4.340 0.001 0.000 0.248 28 R C 1.311 177.521 176.300 -0.150 0.000 1.143 28 R CA 2.554 58.535 56.100 -0.199 0.000 0.957 28 R CB -0.295 29.905 30.300 -0.166 0.000 0.867 28 R HN 0.656 nan 8.270 nan 0.000 0.441 29 N N -0.136 118.475 118.700 -0.149 0.000 2.251 29 N HA 0.036 4.776 4.740 0.001 0.000 0.217 29 N C -0.771 174.641 175.510 -0.163 0.000 1.124 29 N CA -0.348 52.627 53.050 -0.124 0.000 0.843 29 N CB 0.563 38.993 38.487 -0.095 0.000 1.024 29 N HN -0.043 nan 8.380 nan 0.000 0.501 30 K N 0.867 121.113 120.400 -0.257 0.000 2.154 30 K HA 0.187 4.508 4.320 0.001 0.000 0.264 30 K C -1.541 174.822 176.600 -0.395 0.000 1.008 30 K CA -2.000 54.009 56.287 -0.463 0.000 0.937 30 K CB 0.710 32.691 32.500 -0.865 0.000 1.002 30 K HN -0.145 nan 8.250 nan 0.000 0.469 31 P HA -0.103 nan 4.420 nan 0.000 0.220 31 P C 0.318 177.748 177.300 0.216 0.000 1.148 31 P CA 1.305 64.435 63.100 0.050 0.000 0.803 31 P CB -0.019 31.874 31.700 0.322 0.000 0.782 32 Y N -3.863 116.537 120.300 0.166 0.000 2.658 32 Y HA 0.725 5.275 4.550 0.001 0.000 0.276 32 Y C 1.807 177.841 175.900 0.223 0.000 1.167 32 Y CA -0.785 57.403 58.100 0.147 0.000 1.230 32 Y CB -1.311 36.972 38.460 -0.295 0.000 1.144 32 Y HN -0.196 nan 8.280 nan 0.000 0.529 33 A N 2.281 125.164 122.820 0.105 0.000 1.978 33 A HA -0.250 4.071 4.320 0.001 0.000 0.220 33 A C 2.271 179.958 177.584 0.171 0.000 1.170 33 A CA 1.928 54.024 52.037 0.099 0.000 0.636 33 A CB -0.475 18.504 19.000 -0.034 0.000 0.810 33 A HN 0.641 nan 8.150 nan 0.000 0.448 34 K N -1.813 118.672 120.400 0.142 0.000 2.442 34 K HA -0.136 4.185 4.320 0.001 0.000 0.198 34 K C 1.085 177.627 176.600 -0.097 0.000 1.044 34 K CA 1.480 57.773 56.287 0.010 0.000 0.948 34 K CB -0.441 32.018 32.500 -0.068 0.000 0.762 34 K HN 0.540 nan 8.250 nan 0.000 0.472 35 Y N 0.228 120.566 120.300 0.063 0.000 2.511 35 Y HA 0.143 4.695 4.550 0.003 0.000 0.279 35 Y C 0.324 176.130 175.900 -0.156 0.000 1.157 35 Y CA -0.601 57.411 58.100 -0.146 0.000 1.300 35 Y CB 0.158 38.447 38.460 -0.284 0.000 1.052 35 Y HN -0.003 nan 8.280 nan 0.000 0.529 36 F N 2.491 122.461 119.950 0.034 0.000 2.438 36 F HA 0.408 4.935 4.527 -0.000 0.000 0.360 36 F C 0.035 175.872 175.800 0.062 0.000 1.118 36 F CA -0.524 57.501 58.000 0.040 0.000 1.164 36 F CB 0.064 39.074 39.000 0.018 0.000 1.131 36 F HN -0.183 nan 8.300 nan 0.000 0.527 37 R N 2.928 123.321 120.500 -0.179 0.000 2.686 37 R HA 0.271 4.612 4.340 0.001 0.000 0.286 37 R C 0.729 176.984 176.300 -0.074 0.000 0.969 37 R CA -0.180 55.919 56.100 -0.002 0.000 0.898 37 R CB 1.903 32.288 30.300 0.141 0.000 1.183 37 R HN 0.662 nan 8.270 nan 0.000 0.456 38 S N 0.379 116.098 115.700 0.032 0.000 2.478 38 S HA -0.015 4.456 4.470 0.001 0.000 0.222 38 S C 0.729 175.340 174.600 0.020 0.000 1.008 38 S CA 0.142 58.321 58.200 -0.035 0.000 0.928 38 S CB 0.155 63.318 63.200 -0.062 0.000 0.781 38 S HN 0.632 nan 8.310 nan 0.000 0.518 42 V N -0.999 118.960 119.914 0.076 0.000 3.102 42 V HA 0.761 4.881 4.120 0.001 0.000 0.312 42 V C -2.741 173.391 176.094 0.063 0.000 1.135 42 V CA -2.785 59.555 62.300 0.067 0.000 1.022 42 V CB 2.231 34.120 31.823 0.109 0.000 1.056 42 V HN 0.504 nan 8.190 nan 0.000 0.436 43 P HA 0.243 nan 4.420 nan 0.000 0.271 43 P C 0.550 177.882 177.300 0.055 0.000 1.220 43 P CA -0.191 62.942 63.100 0.054 0.000 0.768 43 P CB 0.967 32.703 31.700 0.061 0.000 0.848 44 L N 4.245 125.491 121.223 0.038 0.000 2.012 44 L HA -0.244 4.097 4.340 0.001 0.000 0.210 44 L C 2.166 179.055 176.870 0.032 0.000 1.073 44 L CA 2.562 57.419 54.840 0.028 0.000 0.748 44 L CB -1.395 40.672 42.059 0.014 0.000 0.891 44 L HN 0.420 nan 8.230 nan 0.000 0.431 45 S N -0.489 115.230 115.700 0.032 0.000 2.353 45 S HA -0.230 4.241 4.470 0.001 0.000 0.222 45 S C 2.143 176.772 174.600 0.048 0.000 1.035 45 S CA 1.197 59.417 58.200 0.032 0.000 1.025 45 S CB -1.282 61.933 63.200 0.025 0.000 0.902 45 S HN 0.533 nan 8.310 nan 0.000 0.440 46 A N 1.240 124.097 122.820 0.062 0.000 1.877 46 A HA 0.039 4.360 4.320 0.001 0.000 0.216 46 A C 2.496 180.142 177.584 0.103 0.000 1.186 46 A CA 1.629 53.715 52.037 0.081 0.000 0.620 46 A CB -1.283 17.770 19.000 0.088 0.000 0.822 46 A HN 0.547 nan 8.150 nan 0.000 0.443 47 V N -0.096 119.882 119.914 0.106 0.000 2.427 47 V HA -0.224 3.897 4.120 0.001 0.000 0.248 47 V C 2.546 178.706 176.094 0.110 0.000 1.051 47 V CA 2.319 64.701 62.300 0.137 0.000 1.048 47 V CB -0.656 31.251 31.823 0.141 0.000 0.666 47 V HN 0.615 nan 8.190 nan 0.000 0.456 48 R N -0.309 120.232 120.500 0.067 0.000 2.105 48 R HA -0.197 4.143 4.340 0.001 0.000 0.239 48 R C 2.298 178.636 176.300 0.065 0.000 1.135 48 R CA 1.826 57.954 56.100 0.048 0.000 0.967 48 R CB -0.269 30.047 30.300 0.026 0.000 0.861 48 R HN 0.396 nan 8.270 nan 0.000 0.442 49 K N 0.500 120.948 120.400 0.080 0.000 2.362 49 K HA -0.040 4.281 4.320 0.001 0.000 0.200 49 K C 1.301 177.978 176.600 0.128 0.000 1.046 49 K CA 0.816 57.152 56.287 0.082 0.000 0.952 49 K CB 0.204 32.749 32.500 0.075 0.000 0.753 49 K HN 0.356 nan 8.250 nan 0.000 0.466 50 I N -2.520 118.168 120.570 0.196 0.000 3.736 50 I HA 0.178 4.348 4.170 0.001 0.000 0.338 50 I C 0.296 176.583 176.117 0.284 0.000 1.558 50 I CA -0.193 61.313 61.300 0.343 0.000 1.147 50 I CB 0.419 38.703 38.000 0.473 0.000 1.275 50 I HN -0.081 nan 8.210 nan 0.000 0.454 51 Q N 0.743 120.623 119.800 0.133 0.000 2.217 51 Q HA 0.261 4.602 4.340 0.001 0.000 0.217 51 Q C 0.328 176.321 176.000 -0.010 0.000 0.844 51 Q CA 0.162 55.985 55.803 0.033 0.000 0.957 51 Q CB 0.854 29.603 28.738 0.017 0.000 1.127 51 Q HN 0.624 nan 8.270 nan 0.000 0.503 52 Q N 0.264 120.074 119.800 0.017 0.000 2.324 52 Q HA 0.360 4.701 4.340 0.001 0.000 0.373 52 Q C -0.363 175.627 176.000 -0.016 0.000 0.909 52 Q CA -0.255 55.543 55.803 -0.009 0.000 1.135 52 Q CB 1.578 30.311 28.738 -0.008 0.000 1.313 52 Q HN 0.317 nan 8.270 nan 0.000 0.417 53 G N 1.920 110.720 108.800 -0.001 0.000 2.756 53 G HA2 -0.173 3.787 3.960 0.001 0.000 0.678 53 G HA3 -0.173 3.787 3.960 0.001 0.000 0.678 53 G C -2.688 172.084 174.900 -0.213 0.000 1.349 53 G CA -1.124 43.963 45.100 -0.022 0.000 0.847 53 G HN 0.197 nan 8.290 nan 0.000 0.548 57 L N 0.520 121.752 121.223 0.014 0.000 2.089 57 L HA -0.238 4.103 4.340 0.001 0.000 0.213 57 L C 2.164 179.042 176.870 0.013 0.000 1.079 57 L CA 2.057 56.907 54.840 0.017 0.000 0.758 57 L CB -0.105 41.965 42.059 0.019 0.000 0.891 57 L HN 0.973 nan 8.230 nan 0.000 0.433 58 E N -0.349 119.861 120.200 0.016 0.000 2.333 58 E HA -0.171 4.180 4.350 0.001 0.000 0.198 58 E C 1.245 177.862 176.600 0.029 0.000 1.007 58 E CA 0.866 57.277 56.400 0.018 0.000 0.845 58 E CB -0.115 29.595 29.700 0.018 0.000 0.766 58 E HN 0.483 nan 8.360 nan 0.000 0.507 59 D N -0.179 120.244 120.400 0.040 0.000 2.369 59 D HA 0.010 4.651 4.640 0.001 0.000 0.211 59 D C 0.504 176.861 176.300 0.096 0.000 1.077 59 D CA 0.347 54.388 54.000 0.069 0.000 0.842 59 D CB 0.289 41.132 40.800 0.071 0.000 0.947 59 D HN 0.208 nan 8.370 nan 0.000 0.509 60 T N -1.243 113.333 114.554 0.036 0.000 2.824 60 T HA 0.605 4.956 4.350 0.001 0.000 0.277 60 T C 0.273 174.864 174.700 -0.182 0.000 0.975 60 T CA -0.664 61.384 62.100 -0.087 0.000 0.966 60 T CB 1.599 70.336 68.868 -0.218 0.000 1.054 60 T HN -0.124 nan 8.240 nan 0.000 0.533 61 L N 0.931 121.863 121.223 -0.485 0.000 2.354 61 L HA 0.610 4.950 4.340 0.001 0.000 0.264 61 L C 0.714 177.542 176.870 -0.070 0.000 1.008 61 L CA -1.173 53.591 54.840 -0.125 0.000 0.819 61 L CB 2.574 44.778 42.059 0.242 0.000 1.339 61 L HN 1.061 nan 8.230 nan 0.000 0.420 62 T N -2.612 111.873 114.554 -0.114 0.000 2.910 62 T HA 0.436 4.786 4.350 0.001 0.000 0.279 62 T C -2.331 171.845 174.700 -0.874 0.000 0.989 62 T CA -1.943 59.908 62.100 -0.415 0.000 0.968 62 T CB 1.621 70.177 68.868 -0.520 0.000 1.135 62 T HN 0.308 nan 8.240 nan 0.000 0.562 63 P HA 0.125 nan 4.420 nan 0.000 0.249 63 P C 0.503 177.434 177.300 -0.615 0.000 1.241 63 P CA -0.075 62.248 63.100 -1.295 0.000 0.781 63 P CB -0.364 30.796 31.700 -0.899 0.000 1.088 64 S N -0.401 115.035 115.700 -0.441 0.000 2.576 64 S HA 0.049 4.519 4.470 0.001 0.000 0.272 64 S C 1.440 175.924 174.600 -0.193 0.000 1.352 64 S CA -0.452 57.608 58.200 -0.234 0.000 1.021 64 S CB 0.106 63.221 63.200 -0.142 0.000 0.887 64 S HN -0.167 nan 8.310 nan 0.000 0.542 65 I N 1.383 121.869 120.570 -0.139 0.000 2.163 65 I HA -0.183 3.987 4.170 0.001 0.000 0.243 65 I C 2.699 178.766 176.117 -0.083 0.000 1.085 65 I CA 2.132 63.370 61.300 -0.104 0.000 1.347 65 I CB -1.845 36.102 38.000 -0.088 0.000 1.044 65 I HN 1.006 nan 8.210 nan 0.000 0.408 66 E N 1.032 121.187 120.200 -0.076 0.000 2.058 66 E HA -0.269 4.082 4.350 0.001 0.000 0.194 66 E C 1.683 178.245 176.600 -0.062 0.000 0.997 66 E CA 1.912 58.276 56.400 -0.059 0.000 0.801 66 E CB 0.073 29.744 29.700 -0.048 0.000 0.746 66 E HN 0.409 nan 8.360 nan 0.000 0.450 67 D N 0.644 120.997 120.400 -0.078 0.000 2.103 67 D HA -0.137 4.503 4.640 0.001 0.000 0.199 67 D C 2.166 178.448 176.300 -0.030 0.000 0.978 67 D CA 1.520 55.487 54.000 -0.055 0.000 0.829 67 D CB -0.399 40.360 40.800 -0.069 0.000 0.981 67 D HN 0.533 nan 8.370 nan 0.000 0.464 68 I N -1.331 119.206 120.570 -0.056 0.000 2.394 68 I HA -0.115 4.056 4.170 0.001 0.000 0.251 68 I C 1.446 177.551 176.117 -0.020 0.000 1.136 68 I CA 1.211 62.517 61.300 0.010 0.000 1.425 68 I CB -0.275 37.711 38.000 -0.024 0.000 1.079 68 I HN -0.173 nan 8.210 nan 0.000 0.425 69 N N 1.635 120.307 118.700 -0.047 0.000 2.512 69 N HA -0.039 4.702 4.740 0.001 0.000 0.183 69 N C 1.662 177.107 175.510 -0.109 0.000 1.073 69 N CA 0.433 53.452 53.050 -0.052 0.000 0.911 69 N CB -0.118 38.349 38.487 -0.033 0.000 0.964 69 N HN 0.511 nan 8.380 nan 0.000 0.447 70 R N 0.881 121.290 120.500 -0.152 0.000 2.152 70 R HA -0.033 4.308 4.340 0.001 0.000 0.232 70 R C 1.996 177.956 176.300 -0.567 0.000 1.117 70 R CA 0.533 56.480 56.100 -0.254 0.000 0.981 70 R CB -0.531 29.643 30.300 -0.209 0.000 0.870 70 R HN 0.308 nan 8.270 nan 0.000 0.451 71 L N 0.686 121.575 121.223 -0.557 0.000 2.353 71 L HA -0.105 4.235 4.340 0.001 0.000 0.220 71 L C 1.982 178.660 176.870 -0.320 0.000 1.133 71 L CA 0.837 55.252 54.840 -0.709 0.000 0.798 71 L CB -0.324 41.580 42.059 -0.258 0.000 0.922 71 L HN 0.130 nan 8.230 nan 0.000 0.445 72 L N -0.974 120.140 121.223 -0.181 0.000 2.607 72 L HA 0.114 4.454 4.340 0.001 0.000 0.228 72 L C 0.583 177.438 176.870 -0.025 0.000 1.123 72 L CA -0.171 54.629 54.840 -0.067 0.000 0.890 72 L CB -0.188 41.858 42.059 -0.022 0.000 1.103 72 L HN 0.185 nan 8.230 nan 0.000 0.468 73 E N 1.465 121.646 120.200 -0.032 0.000 2.414 73 E HA -0.038 4.312 4.350 0.001 0.000 0.263 73 E C -1.492 175.165 176.600 0.094 0.000 1.000 73 E CA -1.274 55.149 56.400 0.038 0.000 0.914 73 E CB 0.728 30.460 29.700 0.054 0.000 0.948 73 E HN -0.010 nan 8.360 nan 0.000 0.444 74 P HA -0.161 nan 4.420 nan 0.000 0.218 74 P C 0.375 177.710 177.300 0.059 0.000 1.149 74 P CA 1.081 64.210 63.100 0.049 0.000 0.817 74 P CB 0.155 31.870 31.700 0.026 0.000 0.785 75 D N -1.641 118.803 120.400 0.074 0.000 2.328 75 D HA -0.049 4.592 4.640 0.001 0.000 0.226 75 D C -0.007 176.342 176.300 0.081 0.000 1.066 75 D CA -0.442 53.590 54.000 0.055 0.000 0.861 75 D CB -1.002 39.823 40.800 0.042 0.000 0.912 75 D HN 0.152 nan 8.370 nan 0.000 0.521 76 F N 1.344 121.281 119.950 -0.022 0.000 2.411 76 F HA 0.449 4.976 4.527 0.001 0.000 0.350 76 F C -0.885 174.892 175.800 -0.038 0.000 1.114 76 F CA -0.764 57.224 58.000 -0.019 0.000 1.135 76 F CB 1.175 40.172 39.000 -0.005 0.000 1.120 76 F HN -0.270 nan 8.300 nan 0.000 0.495 77 V N 5.670 125.053 119.914 -0.885 0.000 2.569 77 V HA 0.257 4.377 4.120 0.001 0.000 0.301 77 V C -0.240 175.250 176.094 -1.006 0.000 1.044 77 V CA -0.920 60.916 62.300 -0.772 0.000 0.874 77 V CB 1.502 33.082 31.823 -0.405 0.000 1.002 77 V HN 0.864 nan 8.190 nan 0.000 0.424 78 S N 3.700 118.908 115.700 -0.821 0.000 2.572 78 S HA 0.241 4.711 4.470 0.001 0.000 0.279 78 S C 0.238 174.704 174.600 -0.223 0.000 1.341 78 S CA -0.302 57.633 58.200 -0.442 0.000 1.043 78 S CB 0.459 63.658 63.200 -0.002 0.000 0.887 78 S HN 0.749 nan 8.310 nan 0.000 0.516 79 E N 2.026 122.163 120.200 -0.104 0.000 2.425 79 E HA 0.016 4.367 4.350 0.001 0.000 0.258 79 E C 0.951 177.554 176.600 0.006 0.000 1.151 79 E CA -0.074 56.302 56.400 -0.040 0.000 0.958 79 E CB 0.359 30.064 29.700 0.009 0.000 0.968 79 E HN 0.733 nan 8.360 nan 0.000 0.451 80 E N -0.013 120.200 120.200 0.022 0.000 2.152 80 E HA -0.082 4.269 4.350 0.001 0.000 0.192 80 E C 0.299 176.949 176.600 0.084 0.000 0.983 80 E CA 0.745 57.180 56.400 0.059 0.000 0.818 80 E CB 0.253 29.988 29.700 0.059 0.000 0.758 80 E HN 0.443 nan 8.360 nan 0.000 0.467 81 S N -1.874 113.873 115.700 0.078 0.000 2.611 81 S HA 0.684 5.155 4.470 0.001 0.000 0.268 81 S C -0.451 174.206 174.600 0.094 0.000 1.156 81 S CA -0.458 57.800 58.200 0.097 0.000 0.817 81 S CB 2.071 65.343 63.200 0.120 0.000 1.122 81 S HN 0.224 nan 8.310 nan 0.000 0.466 82 G N 0.112 108.988 108.800 0.127 0.000 2.307 82 G HA2 0.493 4.453 3.960 0.001 0.000 0.348 82 G HA3 0.493 4.453 3.960 0.001 0.000 0.348 82 G C -1.519 173.463 174.900 0.138 0.000 1.603 82 G CA -0.205 44.965 45.100 0.118 0.000 0.961 82 G HN 2.104 nan 8.290 nan 0.000 0.686 83 Y N -1.248 119.093 120.300 0.067 0.000 2.655 83 Y HA 0.964 5.514 4.550 0.001 0.000 0.336 83 Y C -0.155 175.842 175.900 0.162 0.000 1.154 83 Y CA -0.959 57.181 58.100 0.068 0.000 1.055 83 Y CB 1.438 39.970 38.460 0.120 0.000 1.295 83 Y HN 2.104 nan 8.280 nan 0.000 0.465 84 A N 1.363 124.349 122.820 0.277 0.000 2.586 84 A HA 0.586 4.906 4.320 0.001 0.000 0.291 84 A C -2.674 175.090 177.584 0.300 0.000 1.062 84 A CA -0.667 51.488 52.037 0.197 0.000 0.666 84 A CB 1.449 20.557 19.000 0.180 0.000 1.281 84 A HN 1.209 nan 8.150 nan 0.000 0.421 85 L N 1.199 122.557 121.223 0.224 0.000 2.282 85 L HA 0.771 5.112 4.340 0.001 0.000 0.288 85 L C -1.027 175.946 176.870 0.171 0.000 1.033 85 L CA -0.222 54.746 54.840 0.214 0.000 0.807 85 L CB 0.666 42.837 42.059 0.186 0.000 1.209 85 L HN 0.589 nan 8.230 nan 0.000 0.423 86 L N 5.689 127.024 121.223 0.186 0.000 2.334 86 L HA 0.624 4.965 4.340 0.001 0.000 0.272 86 L C -2.006 174.959 176.870 0.158 0.000 1.020 86 L CA -2.093 52.839 54.840 0.155 0.000 0.812 86 L CB 0.955 43.113 42.059 0.164 0.000 1.264 86 L HN 0.490 nan 8.230 nan 0.000 0.439 87 P HA 0.161 nan 4.420 nan 0.000 0.265 87 P C 0.327 177.717 177.300 0.149 0.000 1.193 87 P CA 0.321 63.487 63.100 0.111 0.000 0.765 87 P CB 0.951 32.696 31.700 0.075 0.000 0.823 88 G N 2.908 111.772 108.800 0.107 0.000 4.338 88 G HA2 0.004 3.965 3.960 0.001 0.000 0.195 88 G HA3 0.004 3.965 3.960 0.001 0.000 0.195 88 G C -2.527 172.422 174.900 0.083 0.000 1.164 88 G CA -0.230 44.935 45.100 0.109 0.000 0.872 88 G HN 0.521 nan 8.290 nan 0.000 0.301 92 Y N 1.426 121.787 120.300 0.102 0.000 2.442 92 Y HA 0.698 5.249 4.550 0.001 0.000 0.344 92 Y C -1.420 174.483 175.900 0.004 0.000 0.976 92 Y CA -0.920 57.163 58.100 -0.028 0.000 1.040 92 Y CB 2.078 40.553 38.460 0.024 0.000 1.228 92 Y HN 0.786 nan 8.280 nan 0.000 0.451 93 V N 6.459 125.912 119.914 -0.768 0.000 2.686 93 V HA 0.422 4.543 4.120 0.001 0.000 0.306 93 V C -1.265 174.370 176.094 -0.764 0.000 1.065 93 V CA -0.811 61.152 62.300 -0.562 0.000 0.894 93 V CB 1.924 33.600 31.823 -0.244 0.000 1.004 93 V HN 0.774 nan 8.190 nan 0.000 0.424 94 Q N 2.957 122.451 119.800 -0.510 0.000 2.342 94 Q HA 0.924 5.265 4.340 0.001 0.000 0.267 94 Q C -0.726 175.267 176.000 -0.012 0.000 1.038 94 Q CA -0.660 54.996 55.803 -0.244 0.000 0.832 94 Q CB 2.547 31.211 28.738 -0.123 0.000 1.323 94 Q HN 0.799 nan 8.270 nan 0.000 0.448 95 S N 1.153 116.895 115.700 0.070 0.000 2.587 95 S HA 0.658 5.129 4.470 0.001 0.000 0.269 95 S C -1.409 173.274 174.600 0.137 0.000 1.154 95 S CA -1.135 57.139 58.200 0.123 0.000 0.824 95 S CB 1.989 65.299 63.200 0.184 0.000 1.118 95 S HN 0.836 nan 8.310 nan 0.000 0.462 96 R N 0.652 121.238 120.500 0.143 0.000 2.512 96 R HA 0.529 4.869 4.340 0.001 0.000 0.291 96 R C -1.988 174.454 176.300 0.236 0.000 1.097 96 R CA -0.526 55.677 56.100 0.172 0.000 0.940 96 R CB 1.170 31.529 30.300 0.098 0.000 1.198 96 R HN 0.671 nan 8.270 nan 0.000 0.429 97 K N 2.955 123.530 120.400 0.291 0.000 2.207 97 K HA 0.380 4.700 4.320 0.001 0.000 0.255 97 K C -1.145 175.684 176.600 0.381 0.000 0.941 97 K CA -0.461 55.986 56.287 0.267 0.000 0.825 97 K CB 1.180 33.792 32.500 0.187 0.000 1.119 97 K HN 0.276 nan 8.250 nan 0.000 0.430 98 F N 2.648 122.608 119.950 0.016 0.000 2.421 98 F HA 0.488 5.015 4.527 0.001 0.000 0.337 98 F C -1.064 174.572 175.800 -0.273 0.000 1.105 98 F CA -1.256 56.613 58.000 -0.219 0.000 1.049 98 F CB 0.534 39.356 39.000 -0.297 0.000 1.139 98 F HN 0.414 nan 8.300 nan 0.000 0.479 99 F N 6.591 125.891 119.950 -1.084 0.000 2.359 99 F HA 0.376 4.904 4.527 0.001 0.000 0.370 99 F C -2.284 172.821 175.800 -1.159 0.000 1.077 99 F CA -2.216 55.274 58.000 -0.850 0.000 1.136 99 F CB 0.794 39.460 39.000 -0.557 0.000 1.387 99 F HN 0.311 nan 8.300 nan 0.000 0.468 100 P HA 0.165 nan 4.420 nan 0.000 0.271 100 P C 0.801 177.914 177.300 -0.312 0.000 1.220 100 P CA 0.487 63.211 63.100 -0.627 0.000 0.768 100 P CB 1.000 32.566 31.700 -0.223 0.000 0.848 101 G N 1.662 110.331 108.800 -0.217 0.000 2.155 101 G HA2 -0.269 3.692 3.960 0.001 0.000 0.257 101 G HA3 -0.269 3.692 3.960 0.001 0.000 0.257 101 G C 0.218 175.026 174.900 -0.153 0.000 0.983 101 G CA 0.022 45.043 45.100 -0.132 0.000 0.676 101 G HN 0.777 nan 8.290 nan 0.000 0.528 102 C N 1.819 120.997 119.300 -0.203 0.000 2.358 102 C HA 0.884 5.344 4.460 0.001 0.000 0.342 102 C C 1.143 176.009 174.990 -0.207 0.000 1.234 102 C CA 0.528 59.427 59.018 -0.199 0.000 1.969 102 C CB 0.538 28.180 27.740 -0.163 0.000 2.346 102 C HN 0.909 nan 8.230 nan 0.000 0.525 103 T N 2.377 116.801 114.554 -0.217 0.000 2.948 103 T HA 0.597 4.948 4.350 0.001 0.000 0.285 103 T C 1.005 175.610 174.700 -0.158 0.000 1.019 103 T CA -0.034 61.964 62.100 -0.172 0.000 1.013 103 T CB 1.514 70.283 68.868 -0.166 0.000 1.117 103 T HN 0.989 nan 8.240 nan 0.000 0.533 104 A N 0.135 122.915 122.820 -0.066 0.000 1.940 104 A HA -0.024 4.297 4.320 0.001 0.000 0.219 104 A C 1.499 179.070 177.584 -0.022 0.000 1.176 104 A CA 1.168 53.229 52.037 0.040 0.000 0.631 104 A CB -0.953 18.143 19.000 0.160 0.000 0.814 104 A HN 0.907 nan 8.150 nan 0.000 0.446 108 K N 0.014 120.348 120.400 -0.110 0.000 2.057 108 K HA -0.204 4.116 4.320 0.001 0.000 0.207 108 K C 1.655 178.379 176.600 0.207 0.000 1.049 108 K CA 2.212 58.385 56.287 -0.190 0.000 0.931 108 K CB -0.523 31.622 32.500 -0.592 0.000 0.714 108 K HN 0.474 nan 8.250 nan 0.000 0.440 109 W N 1.547 122.897 121.300 0.083 0.000 2.321 109 W HA -0.266 4.395 4.660 0.001 0.000 0.306 109 W C 1.915 178.564 176.519 0.216 0.000 1.217 109 W CA 1.383 58.845 57.345 0.196 0.000 1.257 109 W CB -0.366 29.268 29.460 0.289 0.000 1.145 109 W HN 0.290 nan 8.180 nan 0.000 0.509 110 W N 0.382 121.683 121.300 0.002 0.000 2.321 110 W HA -0.306 4.355 4.660 0.001 0.000 0.306 110 W C 1.577 177.933 176.519 -0.272 0.000 1.217 110 W CA 1.926 59.074 57.345 -0.328 0.000 1.257 110 W CB -1.228 27.957 29.460 -0.457 0.000 1.145 110 W HN -0.030 nan 8.180 nan 0.000 0.509 111 F N 0.325 120.111 119.950 -0.274 0.000 2.407 111 F HA -0.172 4.356 4.527 0.001 0.000 0.299 111 F C 2.222 177.813 175.800 -0.348 0.000 1.097 111 F CA 0.696 58.511 58.000 -0.309 0.000 1.422 111 F CB -0.495 38.408 39.000 -0.162 0.000 1.067 111 F HN -0.223 nan 8.300 nan 0.000 0.539 112 I N -1.974 118.544 120.570 -0.087 0.000 2.480 112 I HA -0.216 3.954 4.170 0.001 0.000 0.251 112 I C 2.042 177.977 176.117 -0.303 0.000 1.124 112 I CA 1.030 62.260 61.300 -0.116 0.000 1.444 112 I CB -1.317 36.692 38.000 0.015 0.000 1.098 112 I HN 0.316 nan 8.210 nan 0.000 0.428 113 W N 2.153 122.990 121.300 -0.772 0.000 2.481 113 W HA -0.164 4.496 4.660 0.001 0.000 0.293 113 W C 2.927 178.982 176.519 -0.773 0.000 1.201 113 W CA 1.781 58.614 57.345 -0.853 0.000 1.328 113 W CB -0.386 28.179 29.460 -1.492 0.000 1.112 113 W HN 0.409 nan 8.180 nan 0.000 0.546 114 H N -1.275 117.252 119.070 -0.905 0.000 2.423 114 H HA 0.083 4.639 4.556 0.001 0.000 0.297 114 H C -0.846 174.105 175.328 -0.629 0.000 1.075 114 H CA 1.250 56.696 56.048 -1.003 0.000 1.342 114 H CB -2.217 26.628 29.762 -1.528 0.000 1.395 114 H HN 0.004 nan 8.280 nan 0.000 0.530 115 P HA -0.001 nan 4.420 nan 0.000 0.225 115 P C 1.355 178.438 177.300 -0.361 0.000 1.148 115 P CA 1.687 64.486 63.100 -0.502 0.000 0.779 115 P CB -0.101 31.457 31.700 -0.236 0.000 0.780 116 A N -0.492 122.058 122.820 -0.449 0.000 1.972 116 A HA -0.146 4.175 4.320 0.001 0.000 0.219 116 A C 0.848 178.241 177.584 -0.318 0.000 1.169 116 A CA 1.396 53.208 52.037 -0.376 0.000 0.635 116 A CB -0.453 18.282 19.000 -0.443 0.000 0.810 116 A HN 0.212 nan 8.150 nan 0.000 0.446 117 E N -1.660 118.337 120.200 -0.339 0.000 2.290 117 E HA 0.358 4.709 4.350 0.001 0.000 0.274 117 E C 0.036 176.571 176.600 -0.108 0.000 0.889 117 E CA -0.283 55.999 56.400 -0.197 0.000 0.760 117 E CB 1.894 31.502 29.700 -0.154 0.000 1.206 117 E HN 0.096 nan 8.360 nan 0.000 0.419 118 S N 1.710 117.395 115.700 -0.026 0.000 2.387 118 S HA -0.214 4.257 4.470 0.001 0.000 0.230 118 S C 1.373 176.074 174.600 0.167 0.000 1.035 118 S CA 1.592 59.846 58.200 0.090 0.000 1.014 118 S CB -0.090 63.159 63.200 0.082 0.000 0.836 118 S HN 0.481 nan 8.310 nan 0.000 0.466 119 E N 0.989 121.263 120.200 0.123 0.000 2.209 119 E HA -0.113 4.237 4.350 0.001 0.000 0.196 119 E C 2.183 178.928 176.600 0.243 0.000 0.993 119 E CA 0.874 57.391 56.400 0.194 0.000 0.819 119 E CB -0.115 29.707 29.700 0.203 0.000 0.745 119 E HN 0.440 nan 8.360 nan 0.000 0.477 120 R N -0.604 119.921 120.500 0.042 0.000 2.075 120 R HA -0.125 4.216 4.340 0.001 0.000 0.232 120 R C 2.127 178.604 176.300 0.294 0.000 1.126 120 R CA 1.253 57.283 56.100 -0.118 0.000 0.963 120 R CB -0.489 29.431 30.300 -0.634 0.000 0.858 120 R HN 0.215 nan 8.270 nan 0.000 0.435 121 Y N 2.267 122.679 120.300 0.187 0.000 2.207 121 Y HA -0.257 4.294 4.550 0.001 0.000 0.287 121 Y C 2.508 178.741 175.900 0.555 0.000 1.156 121 Y CA 1.815 60.148 58.100 0.387 0.000 1.182 121 Y CB -0.596 38.020 38.460 0.260 0.000 0.979 121 Y HN 0.162 nan 8.280 nan 0.000 0.521 122 T N -2.166 112.631 114.554 0.405 0.000 2.995 122 T HA -0.126 4.224 4.350 0.001 0.000 0.269 122 T C 1.984 176.931 174.700 0.411 0.000 1.091 122 T CA 1.246 63.553 62.100 0.346 0.000 1.128 122 T CB -0.771 68.295 68.868 0.330 0.000 0.891 122 T HN 0.395 nan 8.240 nan 0.000 0.492 123 L N -1.181 120.328 121.223 0.477 0.000 2.083 123 L HA 0.010 4.350 4.340 0.001 0.000 0.209 123 L C 2.703 179.898 176.870 0.542 0.000 1.083 123 L CA 1.277 56.358 54.840 0.400 0.000 0.752 123 L CB -0.706 41.532 42.059 0.299 0.000 0.899 123 L HN 0.360 nan 8.230 nan 0.000 0.433 124 W N 0.459 122.012 121.300 0.422 0.000 2.358 124 W HA -0.167 4.493 4.660 0.001 0.000 0.303 124 W C 0.682 177.288 176.519 0.144 0.000 1.208 124 W CA 0.930 58.454 57.345 0.298 0.000 1.274 124 W CB 0.039 29.718 29.460 0.364 0.000 1.138 124 W HN -0.036 nan 8.180 nan 0.000 0.515 125 F N 0.077 119.981 119.950 -0.077 0.000 3.167 125 F HA 0.182 4.710 4.527 0.001 0.000 0.389 125 F C -1.864 173.717 175.800 -0.364 0.000 1.233 125 F CA -1.786 55.918 58.000 -0.493 0.000 1.238 125 F CB 0.756 38.979 39.000 -1.295 0.000 1.971 125 F HN -0.358 nan 8.300 nan 0.000 0.651 126 P HA -0.210 nan 4.420 nan 0.000 0.217 126 P C 0.688 177.912 177.300 -0.127 0.000 1.148 126 P CA 1.798 64.803 63.100 -0.159 0.000 0.834 126 P CB -0.013 31.289 31.700 -0.663 0.000 0.783 127 Y N -2.240 117.992 120.300 -0.113 0.000 2.523 127 Y HA 0.269 4.820 4.550 0.001 0.000 0.279 127 Y C 2.178 177.796 175.900 -0.471 0.000 1.139 127 Y CA 0.584 58.529 58.100 -0.259 0.000 1.296 127 Y CB -0.183 38.027 38.460 -0.417 0.000 1.045 127 Y HN -0.063 nan 8.280 nan 0.000 0.538 128 A N -1.937 120.485 122.820 -0.664 0.000 2.242 128 A HA 0.201 4.522 4.320 0.001 0.000 0.205 128 A C -0.068 177.401 177.584 -0.192 0.000 1.353 128 A CA -0.207 51.433 52.037 -0.662 0.000 1.005 128 A CB -0.171 17.871 19.000 -1.596 0.000 1.127 128 A HN 0.345 nan 8.150 nan 0.000 0.498 129 H N -0.829 118.066 119.070 -0.291 0.000 2.502 129 H HA 0.422 4.979 4.556 0.001 0.000 0.327 129 H C 0.647 175.976 175.328 0.000 0.000 1.099 129 H CA -0.486 55.403 56.048 -0.265 0.000 1.323 129 H CB 2.023 31.300 29.762 -0.808 0.000 1.450 129 H HN 0.017 nan 8.280 nan 0.000 0.502 130 V N 1.884 121.980 119.914 0.303 0.000 2.784 130 V HA 0.041 4.161 4.120 0.001 0.000 0.231 130 V C 0.471 176.782 176.094 0.362 0.000 1.128 130 V CA 0.740 63.200 62.300 0.267 0.000 1.178 130 V CB 0.622 32.554 31.823 0.182 0.000 0.943 130 V HN 0.837 nan 8.190 nan 0.000 0.500 131 S N -0.325 115.603 115.700 0.379 0.000 2.570 131 S HA 0.591 5.062 4.470 0.001 0.000 0.270 131 S C -0.912 173.590 174.600 -0.163 0.000 1.149 131 S CA -0.521 57.783 58.200 0.173 0.000 0.837 131 S CB 2.286 65.531 63.200 0.076 0.000 1.124 131 S HN 0.252 nan 8.310 nan 0.000 0.465 132 N N 1.157 119.645 118.700 -0.353 0.000 2.604 132 N HA 0.356 5.096 4.740 0.001 0.000 0.284 132 N C -3.177 172.260 175.510 -0.121 0.000 1.716 132 N CA -1.033 51.754 53.050 -0.439 0.000 0.859 132 N CB 1.095 38.916 38.487 -1.108 0.000 1.403 132 N HN 0.508 nan 8.380 nan 0.000 0.501 133 P HA 0.231 nan 4.420 nan 0.000 0.276 133 P C 0.370 177.555 177.300 -0.190 0.000 1.230 133 P CA -0.358 62.663 63.100 -0.131 0.000 0.776 133 P CB 0.738 32.345 31.700 -0.154 0.000 0.888 134 C N 1.169 120.253 119.300 -0.361 0.000 2.362 134 C HA 0.373 4.834 4.460 0.001 0.000 0.363 134 C C 1.973 176.746 174.990 -0.362 0.000 1.220 134 C CA -0.529 58.068 59.018 -0.701 0.000 2.379 134 C CB 0.071 26.923 27.740 -1.479 0.000 2.351 134 C HN 0.435 nan 8.230 nan 0.000 0.582 135 V N 1.041 120.700 119.914 -0.426 0.000 2.358 135 V HA -0.079 4.042 4.120 0.001 0.000 0.246 135 V C 1.271 176.997 176.094 -0.614 0.000 1.047 135 V CA 1.668 63.686 62.300 -0.469 0.000 1.035 135 V CB -0.856 30.624 31.823 -0.572 0.000 0.658 135 V HN 0.860 nan 8.190 nan 0.000 0.452 136 H N 0.690 119.595 119.070 -0.274 0.000 2.486 136 H HA 0.284 4.840 4.556 0.001 0.000 0.239 136 H C 1.005 176.137 175.328 -0.327 0.000 1.480 136 H CA -0.208 55.641 56.048 -0.333 0.000 1.324 136 H CB 0.026 29.659 29.762 -0.215 0.000 1.486 136 H HN 0.619 nan 8.280 nan 0.000 0.544 137 H N -0.149 118.860 119.070 -0.102 0.000 2.495 137 H HA -0.084 4.472 4.556 0.001 0.000 0.287 137 H C 1.609 176.899 175.328 -0.063 0.000 1.033 137 H CA 0.421 56.401 56.048 -0.114 0.000 1.307 137 H CB 0.446 30.125 29.762 -0.138 0.000 1.401 137 H HN 0.337 nan 8.280 nan 0.000 0.555 138 Q N 1.649 121.368 119.800 -0.135 0.000 2.079 138 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 138 Q C 2.650 178.627 176.000 -0.040 0.000 0.974 138 Q CA 1.276 57.047 55.803 -0.052 0.000 0.840 138 Q CB -0.068 28.623 28.738 -0.077 0.000 0.898 138 Q HN 0.370 nan 8.270 nan 0.000 0.430 139 R N -0.365 120.102 120.500 -0.056 0.000 2.096 139 R HA -0.118 4.222 4.340 0.001 0.000 0.235 139 R C 2.168 178.448 176.300 -0.033 0.000 1.127 139 R CA 1.185 57.254 56.100 -0.051 0.000 0.968 139 R CB -0.389 29.867 30.300 -0.074 0.000 0.861 139 R HN 0.384 nan 8.270 nan 0.000 0.440 140 L N 1.281 122.490 121.223 -0.023 0.000 2.042 140 L HA -0.191 4.150 4.340 0.001 0.000 0.210 140 L C 1.983 178.854 176.870 0.003 0.000 1.076 140 L CA 1.813 56.647 54.840 -0.009 0.000 0.749 140 L CB -0.200 41.860 42.059 0.002 0.000 0.893 140 L HN 0.354 nan 8.230 nan 0.000 0.432 141 R N -1.275 119.230 120.500 0.007 0.000 2.334 141 R HA 0.075 4.416 4.340 0.001 0.000 0.220 141 R C 0.039 176.357 176.300 0.028 0.000 0.917 141 R CA -0.226 55.888 56.100 0.024 0.000 1.073 141 R CB -0.345 29.969 30.300 0.023 0.000 1.056 141 R HN 0.066 nan 8.270 nan 0.000 0.506 142 D N 2.354 122.762 120.400 0.014 0.000 2.352 142 D HA 0.018 4.659 4.640 0.001 0.000 0.245 142 D C 0.057 176.373 176.300 0.026 0.000 1.224 142 D CA -0.025 53.983 54.000 0.012 0.000 0.879 142 D CB 1.041 41.836 40.800 -0.008 0.000 1.057 142 D HN 0.197 nan 8.370 nan 0.000 0.491 143 E N 0.916 121.139 120.200 0.038 0.000 2.418 143 E HA -0.109 4.242 4.350 0.001 0.000 0.197 143 E C 1.656 178.280 176.600 0.040 0.000 1.026 143 E CA 0.417 56.847 56.400 0.051 0.000 0.862 143 E CB 0.240 29.976 29.700 0.060 0.000 0.799 143 E HN 0.466 nan 8.360 nan 0.000 0.518 144 S N -0.094 115.622 115.700 0.026 0.000 2.561 144 S HA 0.035 4.506 4.470 0.001 0.000 0.225 144 S C 0.671 175.280 174.600 0.015 0.000 0.977 144 S CA 0.030 58.242 58.200 0.019 0.000 0.926 144 S CB -0.063 63.143 63.200 0.011 0.000 0.769 144 S HN 0.040 nan 8.310 nan 0.000 0.533 145 L N 2.472 123.703 121.223 0.013 0.000 2.325 145 L HA 0.505 4.846 4.340 0.001 0.000 0.278 145 L C 0.617 177.498 176.870 0.018 0.000 1.023 145 L CA -0.870 53.971 54.840 0.002 0.000 0.811 145 L CB 1.817 43.863 42.059 -0.021 0.000 1.249 145 L HN 0.217 nan 8.230 nan 0.000 0.431 146 S N 0.833 116.541 115.700 0.013 0.000 2.596 146 S HA 0.035 4.505 4.470 0.001 0.000 0.260 146 S C 0.943 175.565 174.600 0.037 0.000 1.336 146 S CA -0.305 57.921 58.200 0.043 0.000 0.993 146 S CB 0.454 63.674 63.200 0.033 0.000 0.923 146 S HN 0.568 nan 8.310 nan 0.000 0.567 147 F N 1.722 121.638 119.950 -0.057 0.000 2.091 147 F HA -0.123 4.404 4.527 0.001 0.000 0.299 147 F C 2.100 177.751 175.800 -0.249 0.000 1.103 147 F CA 2.339 60.285 58.000 -0.090 0.000 1.228 147 F CB -0.735 38.243 39.000 -0.037 0.000 0.984 147 F HN 0.711 nan 8.300 nan 0.000 0.477 148 E N 0.445 120.440 120.200 -0.342 0.000 2.077 148 E HA -0.206 4.144 4.350 0.001 0.000 0.193 148 E C 2.094 178.331 176.600 -0.605 0.000 0.989 148 E CA 1.873 57.757 56.400 -0.861 0.000 0.800 148 E CB -0.389 29.020 29.700 -0.485 0.000 0.746 148 E HN 0.584 nan 8.360 nan 0.000 0.452 149 E N 0.103 120.142 120.200 -0.268 0.000 2.204 149 E HA -0.099 4.252 4.350 0.001 0.000 0.194 149 E C 2.043 178.556 176.600 -0.146 0.000 0.989 149 E CA 0.550 56.864 56.400 -0.144 0.000 0.824 149 E CB 0.010 29.666 29.700 -0.074 0.000 0.756 149 E HN 0.163 nan 8.360 nan 0.000 0.477 150 R N 0.020 120.401 120.500 -0.197 0.000 2.093 150 R HA -0.043 4.298 4.340 0.001 0.000 0.224 150 R C 2.165 178.374 176.300 -0.153 0.000 1.101 150 R CA 0.678 56.688 56.100 -0.151 0.000 0.979 150 R CB -0.115 30.107 30.300 -0.129 0.000 0.877 150 R HN 0.115 nan 8.270 nan 0.000 0.441 151 L N -0.448 120.578 121.223 -0.328 0.000 2.221 151 L HA 0.124 4.464 4.340 0.001 0.000 0.202 151 L C 0.011 177.020 176.870 0.233 0.000 1.074 151 L CA 0.863 55.599 54.840 -0.174 0.000 0.795 151 L CB -0.040 41.602 42.059 -0.696 0.000 0.960 151 L HN -0.096 nan 8.230 nan 0.000 0.458 152 Y N 0.715 121.011 120.300 -0.006 0.000 2.346 152 Y HA 0.465 5.015 4.550 0.001 0.000 0.330 152 Y C 1.592 177.546 175.900 0.090 0.000 1.178 152 Y CA -1.010 57.150 58.100 0.099 0.000 1.331 152 Y CB -0.281 38.209 38.460 0.051 0.000 1.253 152 Y HN 0.258 nan 8.280 nan 0.000 0.529 153 G N 2.565 111.526 108.800 0.268 0.000 2.198 153 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 153 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 153 G C -0.029 174.964 174.900 0.154 0.000 1.025 153 G CA 0.268 45.463 45.100 0.157 0.000 0.769 153 G HN 0.623 nan 8.290 nan 0.000 0.507 154 N N 0.580 119.402 118.700 0.203 0.000 2.746 154 N HA 0.334 5.074 4.740 0.001 0.000 0.250 154 N C 0.173 175.696 175.510 0.023 0.000 1.146 154 N CA -0.076 53.057 53.050 0.139 0.000 0.828 154 N CB 0.493 39.036 38.487 0.093 0.000 1.158 154 N HN 0.087 nan 8.380 nan 0.000 0.519 155 T N 3.178 117.729 114.554 -0.005 0.000 2.831 155 T HA 0.077 4.428 4.350 0.001 0.000 0.291 155 T C 0.229 174.814 174.700 -0.191 0.000 0.981 155 T CA 0.651 62.733 62.100 -0.029 0.000 1.174 155 T CB -0.335 68.522 68.868 -0.020 0.000 0.929 155 T HN 0.166 nan 8.240 nan 0.000 0.532 156 F N 1.654 121.577 119.950 -0.045 0.000 2.394 156 F HA 0.328 4.856 4.527 0.001 0.000 0.340 156 F C 0.679 176.362 175.800 -0.195 0.000 1.105 156 F CA -0.923 57.032 58.000 -0.075 0.000 1.124 156 F CB 0.811 39.840 39.000 0.048 0.000 1.145 156 F HN 0.459 nan 8.300 nan 0.000 0.505 157 C N 4.017 123.252 119.300 -0.108 0.000 2.170 157 C HA 0.664 5.124 4.460 0.001 0.000 0.339 157 C C 0.527 175.477 174.990 -0.067 0.000 1.056 157 C CA -1.096 57.773 59.018 -0.249 0.000 1.535 157 C CB -1.547 25.959 27.740 -0.390 0.000 1.785 157 C HN 0.812 nan 8.230 nan 0.000 0.440 158 A N 2.717 125.541 122.820 0.007 0.000 2.362 158 A HA 0.601 4.922 4.320 0.001 0.000 0.276 158 A C 0.292 177.930 177.584 0.091 0.000 1.153 158 A CA 0.147 52.193 52.037 0.015 0.000 0.813 158 A CB 0.318 19.357 19.000 0.064 0.000 1.081 158 A HN 0.714 nan 8.150 nan 0.000 0.507 159 S N 1.995 117.764 115.700 0.116 0.000 2.456 159 S HA 0.578 5.049 4.470 0.001 0.000 0.316 159 S C -0.526 174.129 174.600 0.092 0.000 1.089 159 S CA -0.604 57.639 58.200 0.072 0.000 1.101 159 S CB 0.696 63.995 63.200 0.165 0.000 0.995 159 S HN 0.833 nan 8.310 nan 0.000 0.468 160 E N 1.718 121.889 120.200 -0.048 0.000 2.388 160 E HA 0.317 4.667 4.350 0.001 0.000 0.280 160 E C -1.808 174.714 176.600 -0.130 0.000 1.019 160 E CA -0.913 55.509 56.400 0.038 0.000 0.806 160 E CB 0.553 30.397 29.700 0.239 0.000 1.246 160 E HN 0.407 nan 8.360 nan 0.000 0.443 161 Y N 0.793 121.051 120.300 -0.069 0.000 2.319 161 Y HA 0.343 4.894 4.550 0.001 0.000 0.328 161 Y C 0.021 175.846 175.900 -0.125 0.000 1.133 161 Y CA -0.202 57.831 58.100 -0.112 0.000 1.265 161 Y CB 1.582 39.968 38.460 -0.124 0.000 1.218 161 Y HN 0.293 nan 8.280 nan 0.000 0.508 162 V N 4.511 124.385 119.914 -0.066 0.000 2.304 162 V HA 0.530 4.650 4.120 0.001 0.000 0.278 162 V C 0.630 176.664 176.094 -0.101 0.000 1.018 162 V CA 0.053 62.213 62.300 -0.234 0.000 0.814 162 V CB 0.355 31.763 31.823 -0.691 0.000 1.021 162 V HN 1.147 nan 8.190 nan 0.000 0.440 163 G N 5.788 114.569 108.800 -0.032 0.000 2.543 163 G HA2 -0.318 3.642 3.960 0.001 0.000 0.286 163 G HA3 -0.318 3.642 3.960 0.001 0.000 0.286 163 G C 0.351 175.301 174.900 0.083 0.000 1.153 163 G CA 0.694 45.806 45.100 0.019 0.000 0.968 163 G HN 0.967 nan 8.290 nan 0.000 0.544 164 D N 0.258 120.722 120.400 0.105 0.000 2.395 164 D HA 0.247 4.887 4.640 0.001 0.000 0.213 164 D C 1.039 177.495 176.300 0.260 0.000 1.110 164 D CA 0.233 54.322 54.000 0.147 0.000 0.835 164 D CB 0.177 41.033 40.800 0.094 0.000 0.965 164 D HN 0.591 nan 8.370 nan 0.000 0.505 165 R N 1.033 121.646 120.500 0.189 0.000 2.215 165 R HA 0.345 4.686 4.340 0.001 0.000 0.336 165 R C -0.466 175.780 176.300 -0.091 0.000 0.996 165 R CA -0.789 55.356 56.100 0.075 0.000 0.847 165 R CB 0.581 30.899 30.300 0.030 0.000 1.127 165 R HN 0.100 nan 8.270 nan 0.000 0.465 169 L N 3.002 124.361 121.223 0.226 0.000 2.295 169 L HA 0.360 4.701 4.340 0.001 0.000 0.285 169 L C 0.086 177.124 176.870 0.280 0.000 1.035 169 L CA -0.814 54.163 54.840 0.228 0.000 0.806 169 L CB 1.094 43.255 42.059 0.170 0.000 1.214 169 L HN 0.409 nan 8.230 nan 0.000 0.426 170 H N 3.697 122.800 119.070 0.054 0.000 2.594 170 H HA 0.472 5.028 4.556 0.001 0.000 0.304 170 H C -0.416 174.916 175.328 0.007 0.000 1.068 170 H CA -0.230 55.840 56.048 0.035 0.000 1.308 170 H CB 0.855 30.628 29.762 0.017 0.000 1.409 170 H HN 0.358 nan 8.280 nan 0.000 0.460 171 I N 2.804 123.413 120.570 0.065 0.000 2.354 171 I HA 0.114 4.285 4.170 0.001 0.000 0.286 171 I C -0.180 175.842 176.117 -0.159 0.000 1.007 171 I CA -0.552 60.694 61.300 -0.089 0.000 1.167 171 I CB 1.175 39.078 38.000 -0.162 0.000 1.320 171 I HN 0.472 nan 8.210 nan 0.000 0.458 172 D N 7.427 127.722 120.400 -0.176 0.000 2.472 172 D HA 0.309 4.949 4.640 0.001 0.000 0.234 172 D C -0.462 175.752 176.300 -0.144 0.000 1.088 172 D CA -0.402 53.546 54.000 -0.088 0.000 0.882 172 D CB 0.497 41.287 40.800 -0.016 0.000 1.037 172 D HN 0.033 nan 8.370 nan 0.000 0.520 173 F N 1.933 121.969 119.950 0.143 0.000 2.553 173 F HA 0.223 4.751 4.527 0.001 0.000 0.356 173 F C 1.259 176.951 175.800 -0.180 0.000 1.142 173 F CA 0.339 58.361 58.000 0.036 0.000 1.322 173 F CB 0.543 39.672 39.000 0.215 0.000 1.126 173 F HN 0.142 nan 8.300 nan 0.000 0.599 174 Q N 1.398 120.983 119.800 -0.358 0.000 2.379 174 Q HA 0.201 4.542 4.340 0.001 0.000 0.278 174 Q C -1.044 174.459 176.000 -0.828 0.000 1.068 174 Q CA -1.130 54.391 55.803 -0.471 0.000 0.816 174 Q CB 2.354 30.972 28.738 -0.200 0.000 1.387 174 Q HN 0.506 nan 8.270 nan 0.000 0.413 175 Q N 1.650 121.159 119.800 -0.486 0.000 2.283 175 Q HA -0.007 4.334 4.340 0.001 0.000 0.301 175 Q C -1.569 174.323 176.000 -0.179 0.000 1.063 175 Q CA -0.629 55.050 55.803 -0.207 0.000 0.952 175 Q CB 0.159 28.903 28.738 0.010 0.000 1.166 175 Q HN 0.275 nan 8.270 nan 0.000 0.381 176 P HA -0.219 nan 4.420 nan 0.000 0.216 176 P C 0.907 178.137 177.300 -0.116 0.000 1.153 176 P CA 2.117 65.122 63.100 -0.158 0.000 0.858 176 P CB 0.153 31.623 31.700 -0.383 0.000 0.789 177 A N 0.004 122.740 122.820 -0.140 0.000 1.933 177 A HA -0.190 4.130 4.320 0.001 0.000 0.218 177 A C 2.354 179.921 177.584 -0.028 0.000 1.175 177 A CA 2.262 54.252 52.037 -0.079 0.000 0.628 177 A CB -1.632 17.322 19.000 -0.077 0.000 0.814 177 A HN 0.353 nan 8.150 nan 0.000 0.444 178 S N -0.426 115.266 115.700 -0.014 0.000 2.474 178 S HA 0.040 4.511 4.470 0.001 0.000 0.235 178 S C 1.468 176.133 174.600 0.108 0.000 0.997 178 S CA 1.116 59.335 58.200 0.032 0.000 0.949 178 S CB -0.491 62.728 63.200 0.032 0.000 0.766 178 S HN 0.448 nan 8.310 nan 0.000 0.517 179 L N 0.619 121.897 121.223 0.092 0.000 2.592 179 L HA 0.368 4.709 4.340 0.001 0.000 0.227 179 L C 1.851 178.804 176.870 0.138 0.000 1.127 179 L CA 0.387 55.350 54.840 0.205 0.000 0.884 179 L CB -0.316 41.806 42.059 0.105 0.000 1.065 179 L HN 0.596 nan 8.230 nan 0.000 0.457 180 G N 0.154 108.977 108.800 0.038 0.000 2.179 180 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 180 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 180 G C 0.153 175.048 174.900 -0.007 0.000 0.990 180 G CA -0.521 44.571 45.100 -0.013 0.000 0.646 180 G HN 0.152 nan 8.290 nan 0.000 0.517 181 L N 1.626 122.856 121.223 0.011 0.000 2.360 181 L HA 0.245 4.585 4.340 0.001 0.000 0.276 181 L C 0.951 177.833 176.870 0.019 0.000 1.121 181 L CA -0.613 54.247 54.840 0.034 0.000 0.845 181 L CB 0.739 42.845 42.059 0.080 0.000 1.143 181 L HN 0.272 nan 8.230 nan 0.000 0.452 182 N N 2.145 120.868 118.700 0.038 0.000 2.452 182 N HA -0.031 4.710 4.740 0.001 0.000 0.266 182 N C 0.736 176.285 175.510 0.065 0.000 1.209 182 N CA 0.003 53.073 53.050 0.033 0.000 0.929 182 N CB 1.269 39.773 38.487 0.028 0.000 1.063 182 N HN 0.601 nan 8.380 nan 0.000 0.472 183 T N 2.967 117.538 114.554 0.028 0.000 2.746 183 T HA -0.128 4.223 4.350 0.001 0.000 0.267 183 T C 0.839 175.593 174.700 0.090 0.000 1.039 183 T CA 1.128 63.247 62.100 0.033 0.000 1.142 183 T CB -0.029 68.836 68.868 -0.006 0.000 0.866 183 T HN 0.551 nan 8.240 nan 0.000 0.444 184 D N 1.254 121.692 120.400 0.062 0.000 2.084 184 D HA -0.016 4.624 4.640 0.001 0.000 0.194 184 D C 2.207 178.552 176.300 0.074 0.000 0.990 184 D CA 0.821 54.856 54.000 0.059 0.000 0.826 184 D CB -0.544 40.277 40.800 0.035 0.000 0.971 184 D HN 0.296 nan 8.370 nan 0.000 0.453 185 L N -0.303 120.963 121.223 0.071 0.000 2.042 185 L HA -0.221 4.120 4.340 0.001 0.000 0.210 185 L C 2.504 179.426 176.870 0.086 0.000 1.076 185 L CA 1.143 56.020 54.840 0.062 0.000 0.749 185 L CB -0.551 41.536 42.059 0.047 0.000 0.893 185 L HN 0.092 nan 8.230 nan 0.000 0.432 186 Y N 0.885 121.184 120.300 -0.001 0.000 2.145 186 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 186 Y C 2.839 178.738 175.900 -0.001 0.000 1.145 186 Y CA 1.557 59.656 58.100 -0.001 0.000 1.148 186 Y CB -0.038 38.423 38.460 0.002 0.000 0.981 186 Y HN -0.018 nan 8.280 nan 0.000 0.507 187 R N 0.075 120.713 120.500 0.231 0.000 2.075 187 R HA -0.155 4.185 4.340 0.001 0.000 0.232 187 R C 2.075 178.399 176.300 0.040 0.000 1.126 187 R CA 1.793 57.975 56.100 0.135 0.000 0.963 187 R CB -0.303 30.069 30.300 0.120 0.000 0.858 187 R HN 0.477 nan 8.270 nan 0.000 0.435 188 E N 0.406 120.625 120.200 0.032 0.000 2.204 188 E HA -0.110 4.241 4.350 0.001 0.000 0.194 188 E C 1.627 178.217 176.600 -0.017 0.000 0.989 188 E CA 0.924 57.330 56.400 0.010 0.000 0.824 188 E CB 0.039 29.748 29.700 0.016 0.000 0.756 188 E HN 0.336 nan 8.360 nan 0.000 0.477 189 A N 1.007 123.797 122.820 -0.051 0.000 2.235 189 A HA -0.060 4.260 4.320 0.001 0.000 0.208 189 A C 0.439 177.956 177.584 -0.111 0.000 1.172 189 A CA 0.176 52.162 52.037 -0.085 0.000 0.786 189 A CB -0.283 18.637 19.000 -0.133 0.000 0.804 189 A HN 0.126 nan 8.150 nan 0.000 0.479 190 K N -0.774 119.567 120.400 -0.099 0.000 3.156 190 K HA -0.178 4.142 4.320 0.001 0.000 0.266 190 K C -0.757 175.759 176.600 -0.139 0.000 0.966 190 K CA 0.595 56.831 56.287 -0.085 0.000 0.719 190 K CB -1.693 30.783 32.500 -0.040 0.000 1.333 190 K HN 0.617 nan 8.250 nan 0.000 0.468 191 I N 0.906 121.312 120.570 -0.274 0.000 2.496 191 I HA -0.037 4.134 4.170 0.001 0.000 0.285 191 I C 1.530 177.506 176.117 -0.235 0.000 1.080 191 I CA -0.044 61.049 61.300 -0.345 0.000 1.404 191 I CB 0.783 38.352 38.000 -0.718 0.000 1.403 191 I HN 0.170 nan 8.210 nan 0.000 0.539 192 D N 4.512 124.773 120.400 -0.233 0.000 2.289 192 D HA 0.119 4.759 4.640 0.001 0.000 0.207 192 D C 0.716 176.804 176.300 -0.353 0.000 0.966 192 D CA 0.599 54.490 54.000 -0.182 0.000 0.868 192 D CB 0.617 41.386 40.800 -0.052 0.000 0.943 192 D HN 0.761 nan 8.370 nan 0.000 0.514 193 G N -0.737 107.547 108.800 -0.859 0.000 2.466 193 G HA2 0.369 4.330 3.960 0.001 0.000 0.291 193 G HA3 0.369 4.330 3.960 0.001 0.000 0.291 193 G C -1.710 172.545 174.900 -1.076 0.000 1.460 193 G CA -0.386 44.046 45.100 -1.112 0.000 0.791 193 G HN -0.037 nan 8.290 nan 0.000 0.505 194 S N -1.137 114.454 115.700 -0.181 0.000 2.571 194 S HA 0.544 5.014 4.470 0.001 0.000 0.284 194 S C 0.090 174.994 174.600 0.507 0.000 1.128 194 S CA 0.024 58.353 58.200 0.214 0.000 0.970 194 S CB 1.527 64.897 63.200 0.283 0.000 1.039 194 S HN 1.854 nan 8.310 nan 0.000 0.485 195 V N 1.862 122.085 119.914 0.515 0.000 2.940 195 V HA 0.479 4.600 4.120 0.001 0.000 0.366 195 V C 0.311 176.768 176.094 0.606 0.000 1.353 195 V CA -0.530 61.989 62.300 0.365 0.000 1.232 195 V CB -0.413 31.313 31.823 -0.162 0.000 1.278 195 V HN 0.632 nan 8.190 nan 0.000 0.546 196 S N 1.776 117.738 115.700 0.436 0.000 2.573 196 S HA 0.746 5.216 4.470 0.001 0.000 0.277 196 S C 0.373 175.113 174.600 0.234 0.000 1.346 196 S CA 0.562 58.937 58.200 0.291 0.000 1.034 196 S CB 1.266 64.553 63.200 0.145 0.000 0.879 196 S HN 1.429 nan 8.310 nan 0.000 0.528 197 A N 1.546 124.420 122.820 0.090 0.000 2.601 197 A HA 0.699 5.020 4.320 0.001 0.000 0.291 197 A C -1.042 176.455 177.584 -0.145 0.000 1.075 197 A CA -0.832 51.166 52.037 -0.067 0.000 0.671 197 A CB 0.702 19.547 19.000 -0.258 0.000 1.277 197 A HN 0.641 nan 8.150 nan 0.000 0.417 201 L N 1.667 122.886 121.223 -0.007 0.000 2.418 201 L HA 0.658 4.999 4.340 0.001 0.000 0.265 201 L C 1.858 178.681 176.870 -0.077 0.000 1.143 201 L CA -0.351 54.499 54.840 0.015 0.000 0.809 201 L CB 0.399 42.471 42.059 0.022 0.000 1.124 201 L HN 1.049 nan 8.230 nan 0.000 0.456 202 A N 0.791 123.597 122.820 -0.023 0.000 1.972 202 A HA -0.217 4.104 4.320 0.001 0.000 0.219 202 A C 1.892 179.368 177.584 -0.180 0.000 1.169 202 A CA 1.573 53.502 52.037 -0.180 0.000 0.635 202 A CB -0.501 18.553 19.000 0.089 0.000 0.810 202 A HN 0.980 nan 8.150 nan 0.000 0.446 203 D N -0.256 120.096 120.400 -0.081 0.000 2.126 203 D HA -0.196 4.444 4.640 0.001 0.000 0.190 203 D C 0.138 176.239 176.300 -0.331 0.000 1.001 203 D CA 1.438 55.359 54.000 -0.130 0.000 0.841 203 D CB -0.218 40.598 40.800 0.026 0.000 0.949 203 D HN 0.622 nan 8.370 nan 0.000 0.446 204 H N -1.268 117.760 119.070 -0.070 0.000 2.607 204 H HA 0.255 4.811 4.556 0.001 0.000 0.248 204 H C -1.736 173.525 175.328 -0.112 0.000 1.355 204 H CA -1.164 54.840 56.048 -0.073 0.000 1.524 204 H CB 2.054 31.796 29.762 -0.034 0.000 1.563 204 H HN 0.054 nan 8.280 nan 0.000 0.509 205 P HA -0.168 nan 4.420 nan 0.000 0.223 205 P C 0.715 177.975 177.300 -0.065 0.000 1.144 205 P CA 1.087 64.053 63.100 -0.223 0.000 0.783 205 P CB 0.649 32.140 31.700 -0.348 0.000 0.771 206 E N -0.537 119.661 120.200 -0.002 0.000 2.463 206 E HA 0.131 4.482 4.350 0.001 0.000 0.193 206 E C -0.012 176.602 176.600 0.023 0.000 1.041 206 E CA -0.108 56.303 56.400 0.018 0.000 0.879 206 E CB 0.493 30.210 29.700 0.029 0.000 0.997 206 E HN 0.128 nan 8.360 nan 0.000 0.478 207 V N 3.398 123.326 119.914 0.023 0.000 2.313 207 V HA 0.236 4.357 4.120 0.001 0.000 0.278 207 V C -2.404 173.694 176.094 0.006 0.000 1.017 207 V CA -2.100 60.209 62.300 0.015 0.000 0.823 207 V CB 1.478 33.304 31.823 0.004 0.000 1.010 207 V HN -0.080 nan 8.190 nan 0.000 0.443 208 P HA 0.091 nan 4.420 nan 0.000 0.271 208 P C 0.587 177.886 177.300 -0.002 0.000 1.226 208 P CA 0.218 63.309 63.100 -0.014 0.000 0.765 208 P CB 0.925 32.611 31.700 -0.024 0.000 0.835 209 V N 0.568 120.472 119.914 -0.017 0.000 3.528 209 V HA 0.348 4.469 4.120 0.001 0.000 0.294 209 V C 0.371 176.467 176.094 0.002 0.000 1.404 209 V CA 0.100 62.391 62.300 -0.015 0.000 1.065 209 V CB 0.072 31.857 31.823 -0.063 0.000 0.904 209 V HN 0.495 nan 8.190 nan 0.000 0.435 210 S N 0.204 115.899 115.700 -0.009 0.000 2.533 210 S HA 0.745 5.215 4.470 0.001 0.000 0.271 210 S C -1.373 173.210 174.600 -0.027 0.000 1.143 210 S CA -0.473 57.737 58.200 0.016 0.000 0.891 210 S CB 2.166 65.369 63.200 0.005 0.000 1.105 210 S HN 0.580 nan 8.310 nan 0.000 0.468 214 H N 5.426 124.568 119.070 0.120 0.000 3.078 214 H HA 0.612 5.169 4.556 0.001 0.000 0.319 214 H C -1.146 174.298 175.328 0.194 0.000 0.995 214 H CA -0.369 55.768 56.048 0.149 0.000 1.417 214 H CB 2.105 32.015 29.762 0.246 0.000 1.598 214 H HN 0.452 nan 8.280 nan 0.000 0.515 215 L N 4.983 126.345 121.223 0.231 0.000 2.325 215 L HA 0.413 4.753 4.340 0.001 0.000 0.281 215 L C -0.510 176.409 176.870 0.082 0.000 1.004 215 L CA -1.083 53.813 54.840 0.093 0.000 0.823 215 L CB 1.051 43.126 42.059 0.027 0.000 1.236 215 L HN 0.324 nan 8.230 nan 0.000 0.415 216 F N 1.015 120.941 119.950 -0.040 0.000 2.495 216 F HA 0.822 5.349 4.527 0.001 0.000 0.327 216 F C -0.455 175.278 175.800 -0.111 0.000 1.103 216 F CA -1.011 56.891 58.000 -0.164 0.000 0.949 216 F CB 1.437 40.180 39.000 -0.429 0.000 1.142 216 F HN 0.318 nan 8.300 nan 0.000 0.457 217 K N 2.578 123.019 120.400 0.068 0.000 2.553 217 K HA 0.270 4.590 4.320 0.001 0.000 0.250 217 K C -1.237 175.413 176.600 0.083 0.000 0.953 217 K CA -0.506 55.801 56.287 0.034 0.000 0.800 217 K CB 1.965 34.471 32.500 0.011 0.000 1.243 217 K HN 0.909 nan 8.250 nan 0.000 0.435 218 E N 1.844 122.076 120.200 0.054 0.000 2.383 218 E HA 0.189 4.540 4.350 0.001 0.000 0.264 218 E C -0.121 176.536 176.600 0.096 0.000 1.050 218 E CA -0.504 55.926 56.400 0.050 0.000 0.896 218 E CB 1.260 30.971 29.700 0.019 0.000 0.982 218 E HN 0.405 nan 8.360 nan 0.000 0.424 219 V N -0.209 119.776 119.914 0.120 0.000 3.155 219 V HA 0.346 4.466 4.120 0.001 0.000 0.313 219 V C -2.268 173.882 176.094 0.093 0.000 1.162 219 V CA -1.767 60.616 62.300 0.138 0.000 1.048 219 V CB 1.139 33.106 31.823 0.239 0.000 1.092 219 V HN 0.452 nan 8.190 nan 0.000 0.447 220 P HA -0.027 nan 4.420 nan 0.000 0.218 220 P C 0.526 177.862 177.300 0.060 0.000 1.148 220 P CA 1.365 64.497 63.100 0.055 0.000 0.822 220 P CB 0.131 31.859 31.700 0.046 0.000 0.784 221 D N -1.464 119.000 120.400 0.107 0.000 2.349 221 D HA 0.287 4.928 4.640 0.001 0.000 0.214 221 D C 1.141 177.504 176.300 0.104 0.000 1.063 221 D CA 0.575 54.653 54.000 0.129 0.000 0.847 221 D CB 0.524 41.442 40.800 0.198 0.000 0.933 221 D HN 0.137 nan 8.370 nan 0.000 0.513 225 L N 3.568 124.912 121.223 0.202 0.000 2.298 225 L HA 0.583 4.924 4.340 0.001 0.000 0.284 225 L C -0.771 176.192 176.870 0.154 0.000 1.013 225 L CA -0.283 54.585 54.840 0.047 0.000 0.824 225 L CB 1.319 43.300 42.059 -0.131 0.000 1.221 225 L HN 0.737 nan 8.230 nan 0.000 0.418 226 T N 2.611 117.255 114.554 0.150 0.000 2.767 226 T HA 0.436 4.787 4.350 0.001 0.000 0.288 226 T C -0.246 174.535 174.700 0.135 0.000 0.963 226 T CA -0.276 61.916 62.100 0.153 0.000 1.019 226 T CB 1.255 70.224 68.868 0.168 0.000 0.923 226 T HN 0.567 nan 8.240 nan 0.000 0.468 227 S N 3.121 118.884 115.700 0.105 0.000 2.548 227 S HA 0.719 5.189 4.470 0.001 0.000 0.286 227 S C -0.730 173.783 174.600 -0.144 0.000 1.098 227 S CA -1.116 57.067 58.200 -0.028 0.000 0.930 227 S CB 1.483 64.780 63.200 0.162 0.000 1.070 227 S HN 0.407 nan 8.310 nan 0.000 0.480 228 R N 1.412 121.665 120.500 -0.412 0.000 2.574 228 R HA 0.428 4.769 4.340 0.001 0.000 0.288 228 R C -1.961 173.859 176.300 -0.800 0.000 1.004 228 R CA -0.516 55.234 56.100 -0.583 0.000 0.895 228 R CB 1.273 31.192 30.300 -0.636 0.000 1.191 228 R HN 0.663 nan 8.270 nan 0.000 0.444 229 Y N 1.528 121.369 120.300 -0.765 0.000 2.364 229 Y HA 0.486 5.036 4.550 0.001 0.000 0.340 229 Y C -0.115 175.429 175.900 -0.593 0.000 0.975 229 Y CA -0.476 57.308 58.100 -0.526 0.000 1.089 229 Y CB 1.878 40.090 38.460 -0.413 0.000 1.192 229 Y HN 0.316 nan 8.280 nan 0.000 0.454 230 W N 3.834 125.178 121.300 0.074 0.000 2.619 230 W HA 0.645 5.306 4.660 0.001 0.000 0.327 230 W C -1.625 174.886 176.519 -0.012 0.000 1.027 230 W CA -0.931 56.462 57.345 0.080 0.000 1.233 230 W CB 2.065 31.568 29.460 0.072 0.000 1.370 230 W HN 0.137 nan 8.180 nan 0.000 0.453 231 V N 3.172 123.180 119.914 0.156 0.000 2.482 231 V HA 0.892 5.013 4.120 0.001 0.000 0.295 231 V C 0.321 176.474 176.094 0.099 0.000 1.026 231 V CA -0.190 62.141 62.300 0.052 0.000 0.856 231 V CB 1.097 32.862 31.823 -0.096 0.000 1.001 231 V HN 0.855 nan 8.190 nan 0.000 0.424 232 G N 3.776 112.621 108.800 0.075 0.000 2.347 232 G HA2 0.584 4.545 3.960 0.001 0.000 0.224 232 G HA3 0.584 4.545 3.960 0.001 0.000 0.224 232 G C -0.998 173.955 174.900 0.090 0.000 1.318 232 G CA 0.220 45.370 45.100 0.083 0.000 1.016 232 G HN 1.368 nan 8.290 nan 0.000 0.469 233 A N -0.315 122.574 122.820 0.116 0.000 2.365 233 A HA 0.892 5.212 4.320 0.001 0.000 0.318 233 A C -0.791 176.894 177.584 0.169 0.000 1.091 233 A CA -0.211 51.892 52.037 0.109 0.000 0.763 233 A CB 1.638 20.680 19.000 0.069 0.000 1.248 233 A HN 1.573 nan 8.150 nan 0.000 0.442 234 H N 1.782 120.869 119.070 0.027 0.000 3.112 234 H HA 0.274 4.831 4.556 0.001 0.000 0.347 234 H C -2.382 172.936 175.328 -0.016 0.000 1.188 234 H CA -0.872 55.179 56.048 0.005 0.000 1.240 234 H CB 2.313 32.067 29.762 -0.013 0.000 1.920 234 H HN 0.432 nan 8.280 nan 0.000 0.535 235 P HA -0.106 nan 4.420 nan 0.000 0.220 235 P C 0.530 177.823 177.300 -0.011 0.000 1.148 235 P CA 0.885 63.894 63.100 -0.151 0.000 0.803 235 P CB 0.173 31.732 31.700 -0.235 0.000 0.782 239 R N -0.373 119.947 120.500 -0.299 0.000 2.316 239 R HA 0.153 4.493 4.340 0.001 0.000 0.202 239 R C -0.612 175.409 176.300 -0.465 0.000 1.029 239 R CA 0.665 56.509 56.100 -0.427 0.000 1.018 239 R CB -0.436 29.507 30.300 -0.595 0.000 0.888 239 R HN 0.302 nan 8.270 nan 0.000 0.471 240 F N 2.156 122.088 119.950 -0.029 0.000 2.411 240 F HA 0.454 4.982 4.527 0.001 0.000 0.352 240 F C -2.084 173.705 175.800 -0.017 0.000 1.123 240 F CA -3.603 54.383 58.000 -0.023 0.000 1.044 240 F CB 1.252 40.238 39.000 -0.024 0.000 1.135 240 F HN -0.206 nan 8.300 nan 0.000 0.461 241 P HA 0.201 nan 4.420 nan 0.000 0.264 241 P C 0.831 178.178 177.300 0.077 0.000 1.193 241 P CA 0.955 64.104 63.100 0.082 0.000 0.763 241 P CB 0.679 32.417 31.700 0.064 0.000 0.810 242 G N 2.837 111.666 108.800 0.048 0.000 2.268 242 G HA2 -0.350 3.610 3.960 0.001 0.000 0.240 242 G HA3 -0.350 3.610 3.960 0.001 0.000 0.240 242 G C 1.231 176.152 174.900 0.036 0.000 1.010 242 G CA 0.426 45.546 45.100 0.033 0.000 0.618 242 G HN 0.669 nan 8.290 nan 0.000 0.516 243 A N 1.144 124.005 122.820 0.067 0.000 2.019 243 A HA 0.092 4.412 4.320 0.001 0.000 0.219 243 A C 2.096 179.706 177.584 0.043 0.000 1.164 243 A CA 2.299 54.381 52.037 0.074 0.000 0.644 243 A CB -0.402 18.687 19.000 0.149 0.000 0.805 243 A HN 1.015 nan 8.150 nan 0.000 0.449 244 E N 0.963 121.179 120.200 0.026 0.000 2.333 244 E HA -0.189 4.162 4.350 0.001 0.000 0.198 244 E C 1.147 177.746 176.600 -0.001 0.000 1.007 244 E CA 1.360 57.765 56.400 0.007 0.000 0.845 244 E CB -0.366 29.332 29.700 -0.003 0.000 0.766 244 E HN 0.643 nan 8.360 nan 0.000 0.507 245 K N 0.287 120.684 120.400 -0.005 0.000 2.444 245 K HA 0.242 4.562 4.320 0.001 0.000 0.193 245 K C 1.913 178.500 176.600 -0.022 0.000 1.024 245 K CA 0.435 56.708 56.287 -0.024 0.000 1.077 245 K CB 0.251 32.723 32.500 -0.047 0.000 0.833 245 K HN 0.175 nan 8.250 nan 0.000 0.517 246 A N 1.695 124.515 122.820 -0.001 0.000 1.877 246 A HA -0.138 4.183 4.320 0.001 0.000 0.216 246 A C 2.396 179.988 177.584 0.015 0.000 1.186 246 A CA 1.853 53.893 52.037 0.005 0.000 0.620 246 A CB -0.592 18.422 19.000 0.022 0.000 0.822 246 A HN 0.307 nan 8.150 nan 0.000 0.443 247 A N -0.636 122.197 122.820 0.021 0.000 1.908 247 A HA -0.107 4.214 4.320 0.001 0.000 0.218 247 A C 2.464 180.069 177.584 0.036 0.000 1.181 247 A CA 2.241 54.298 52.037 0.033 0.000 0.627 247 A CB -0.854 18.160 19.000 0.024 0.000 0.818 247 A HN 0.454 nan 8.150 nan 0.000 0.445 248 S N -0.778 114.932 115.700 0.016 0.000 2.357 248 S HA -0.088 4.382 4.470 0.001 0.000 0.221 248 S C 1.866 176.480 174.600 0.024 0.000 1.031 248 S CA 1.232 59.440 58.200 0.015 0.000 0.982 248 S CB -0.414 62.780 63.200 -0.009 0.000 0.853 248 S HN 0.489 nan 8.310 nan 0.000 0.458 249 L N 2.063 123.288 121.223 0.004 0.000 2.012 249 L HA -0.072 4.269 4.340 0.001 0.000 0.210 249 L C 1.960 178.889 176.870 0.099 0.000 1.073 249 L CA 1.643 56.496 54.840 0.021 0.000 0.748 249 L CB -0.681 41.370 42.059 -0.013 0.000 0.891 249 L HN 0.279 nan 8.230 nan 0.000 0.431 250 L N -0.708 120.571 121.223 0.094 0.000 1.989 250 L HA -0.277 4.063 4.340 0.001 0.000 0.211 250 L C 2.667 179.682 176.870 0.243 0.000 1.071 250 L CA 1.786 56.734 54.840 0.181 0.000 0.749 250 L CB -0.662 41.471 42.059 0.125 0.000 0.890 250 L HN 0.228 nan 8.230 nan 0.000 0.431 251 K N -0.037 120.452 120.400 0.149 0.000 2.044 251 K HA -0.228 4.092 4.320 0.001 0.000 0.210 251 K C 1.993 178.660 176.600 0.110 0.000 1.049 251 K CA 1.804 58.162 56.287 0.119 0.000 0.927 251 K CB -0.097 32.450 32.500 0.078 0.000 0.713 251 K HN 0.368 nan 8.250 nan 0.000 0.443 252 E N 0.195 120.457 120.200 0.103 0.000 2.274 252 E HA -0.058 4.292 4.350 0.001 0.000 0.194 252 E C 0.482 177.153 176.600 0.118 0.000 0.996 252 E CA 0.358 56.813 56.400 0.091 0.000 0.840 252 E CB 0.061 29.804 29.700 0.073 0.000 0.772 252 E HN 0.355 nan 8.360 nan 0.000 0.491 253 N N -0.898 117.913 118.700 0.184 0.000 2.452 253 N HA 0.147 4.888 4.740 0.001 0.000 0.296 253 N C 0.938 176.517 175.510 0.115 0.000 1.304 253 N CA -0.174 53.003 53.050 0.211 0.000 0.956 253 N CB 0.385 39.130 38.487 0.431 0.000 1.106 253 N HN -0.019 nan 8.380 nan 0.000 0.555 254 G N -0.298 108.437 108.800 -0.109 0.000 3.088 254 G HA2 0.073 4.034 3.960 0.001 0.000 0.212 254 G HA3 0.073 4.034 3.960 0.001 0.000 0.212 254 G C -0.360 174.392 174.900 -0.247 0.000 1.173 254 G CA -0.157 44.798 45.100 -0.240 0.000 0.779 254 G HN 0.314 nan 8.290 nan 0.000 0.540 255 F N 2.255 122.247 119.950 0.070 0.000 2.605 255 F HA 0.451 4.978 4.527 0.001 0.000 0.352 255 F C 1.345 177.192 175.800 0.078 0.000 1.236 255 F CA -0.873 57.175 58.000 0.081 0.000 1.267 255 F CB 0.422 39.478 39.000 0.093 0.000 1.632 255 F HN 0.042 nan 8.300 nan 0.000 0.639 256 G N 1.048 109.945 108.800 0.162 0.000 2.525 256 G HA2 0.162 4.123 3.960 0.001 0.000 0.287 256 G HA3 0.162 4.123 3.960 0.001 0.000 0.287 256 G C 0.770 175.758 174.900 0.147 0.000 1.350 256 G CA -0.423 44.758 45.100 0.134 0.000 1.039 256 G HN 0.482 nan 8.290 nan 0.000 0.513 257 E N -0.464 119.808 120.200 0.120 0.000 2.049 257 E HA -0.217 4.133 4.350 0.001 0.000 0.198 257 E C 2.848 179.524 176.600 0.126 0.000 1.007 257 E CA 1.413 57.887 56.400 0.123 0.000 0.809 257 E CB -0.208 29.551 29.700 0.099 0.000 0.749 257 E HN 0.439 nan 8.360 nan 0.000 0.450 258 A N 1.269 124.149 122.820 0.100 0.000 1.908 258 A HA -0.263 4.057 4.320 0.001 0.000 0.218 258 A C 1.958 179.606 177.584 0.107 0.000 1.181 258 A CA 1.890 53.982 52.037 0.093 0.000 0.627 258 A CB -0.495 18.544 19.000 0.065 0.000 0.818 258 A HN 0.121 nan 8.150 nan 0.000 0.445 259 E N -0.138 120.124 120.200 0.103 0.000 2.150 259 E HA -0.050 4.301 4.350 0.001 0.000 0.193 259 E C 1.818 178.539 176.600 0.200 0.000 0.985 259 E CA 0.833 57.297 56.400 0.107 0.000 0.814 259 E CB -0.252 29.466 29.700 0.030 0.000 0.752 259 E HN 0.643 nan 8.360 nan 0.000 0.466 260 L N 0.188 121.552 121.223 0.235 0.000 2.270 260 L HA -0.032 4.308 4.340 0.001 0.000 0.210 260 L C 2.398 179.417 176.870 0.248 0.000 1.104 260 L CA 0.767 55.771 54.840 0.274 0.000 0.804 260 L CB -0.086 42.129 42.059 0.260 0.000 0.937 260 L HN 0.135 nan 8.230 nan 0.000 0.450 261 E N -0.232 120.097 120.200 0.216 0.000 2.072 261 E HA -0.181 4.169 4.350 0.001 0.000 0.191 261 E C 1.946 178.683 176.600 0.228 0.000 0.985 261 E CA 1.594 58.135 56.400 0.236 0.000 0.801 261 E CB 0.181 30.002 29.700 0.202 0.000 0.750 261 E HN 0.355 nan 8.360 nan 0.000 0.452 262 T N 1.444 116.104 114.554 0.178 0.000 2.652 262 T HA -0.174 4.176 4.350 0.001 0.000 0.267 262 T C 1.884 176.674 174.700 0.150 0.000 1.039 262 T CA 1.126 63.314 62.100 0.148 0.000 1.153 262 T CB -0.265 68.672 68.868 0.115 0.000 0.863 262 T HN 0.142 nan 8.240 nan 0.000 0.428 263 L N 0.599 121.937 121.223 0.193 0.000 2.079 263 L HA -0.150 4.191 4.340 0.001 0.000 0.210 263 L C 2.942 179.996 176.870 0.305 0.000 1.081 263 L CA 1.157 56.139 54.840 0.237 0.000 0.752 263 L CB -0.606 41.673 42.059 0.368 0.000 0.896 263 L HN 0.266 nan 8.230 nan 0.000 0.433 264 A N -0.649 122.338 122.820 0.277 0.000 1.883 264 A HA -0.313 4.007 4.320 0.001 0.000 0.217 264 A C 2.185 179.821 177.584 0.087 0.000 1.186 264 A CA 1.937 54.130 52.037 0.261 0.000 0.624 264 A CB -0.965 18.256 19.000 0.369 0.000 0.822 264 A HN 0.495 nan 8.150 nan 0.000 0.444 265 Y N 0.871 120.975 120.300 -0.328 0.000 2.200 265 Y HA -0.141 4.410 4.550 0.001 0.000 0.290 265 Y C 2.243 177.969 175.900 -0.291 0.000 1.137 265 Y CA 1.936 59.589 58.100 -0.746 0.000 1.163 265 Y CB -0.164 37.753 38.460 -0.904 0.000 0.988 265 Y HN 0.344 nan 8.280 nan 0.000 0.518 266 E N -0.334 119.682 120.200 -0.306 0.000 2.106 266 E HA -0.199 4.152 4.350 0.001 0.000 0.192 266 E C 2.210 178.646 176.600 -0.273 0.000 0.984 266 E CA 1.207 57.399 56.400 -0.347 0.000 0.806 266 E CB -0.795 28.789 29.700 -0.194 0.000 0.750 266 E HN 0.554 nan 8.360 nan 0.000 0.458 267 F N 1.241 121.070 119.950 -0.202 0.000 2.186 267 F HA -0.159 4.369 4.527 0.001 0.000 0.299 267 F C 2.476 178.110 175.800 -0.276 0.000 1.090 267 F CA 1.001 58.854 58.000 -0.245 0.000 1.307 267 F CB -0.176 38.651 39.000 -0.288 0.000 1.019 267 F HN 0.008 nan 8.300 nan 0.000 0.489 268 A N -0.365 122.410 122.820 -0.076 0.000 1.902 268 A HA -0.142 4.179 4.320 0.001 0.000 0.217 268 A C 2.291 179.807 177.584 -0.113 0.000 1.181 268 A CA 1.852 53.843 52.037 -0.077 0.000 0.623 268 A CB -1.189 17.815 19.000 0.006 0.000 0.818 268 A HN 0.168 nan 8.150 nan 0.000 0.443 269 V N -0.588 119.159 119.914 -0.279 0.000 2.295 269 V HA -0.301 3.819 4.120 0.001 0.000 0.246 269 V C 2.427 178.376 176.094 -0.242 0.000 1.049 269 V CA 2.516 64.617 62.300 -0.331 0.000 1.024 269 V CB -1.015 30.514 31.823 -0.489 0.000 0.648 269 V HN 0.852 nan 8.190 nan 0.000 0.447 270 H N 0.173 119.128 119.070 -0.192 0.000 2.290 270 H HA -0.140 4.417 4.556 0.001 0.000 0.298 270 H C 1.452 176.759 175.328 -0.034 0.000 1.087 270 H CA 1.737 57.788 56.048 0.006 0.000 1.291 270 H CB -0.125 29.629 29.762 -0.013 0.000 1.369 270 H HN 0.629 nan 8.280 nan 0.000 0.492 274 E N 1.073 120.823 120.200 -0.750 0.000 2.072 274 E HA -0.154 4.197 4.350 0.001 0.000 0.191 274 E C 1.526 178.097 176.600 -0.049 0.000 0.985 274 E CA 1.708 57.750 56.400 -0.596 0.000 0.801 274 E CB -0.429 28.788 29.700 -0.806 0.000 0.750 274 E HN 0.600 nan 8.360 nan 0.000 0.452 275 F N 1.871 121.917 119.950 0.160 0.000 2.234 275 F HA 0.026 4.554 4.527 0.001 0.000 0.296 275 F C 2.210 177.912 175.800 -0.163 0.000 1.089 275 F CA 0.867 59.008 58.000 0.236 0.000 1.343 275 F CB -0.298 38.938 39.000 0.393 0.000 1.040 275 F HN 0.032 nan 8.300 nan 0.000 0.498 276 N N -0.821 117.872 118.700 -0.011 0.000 2.188 276 N HA -0.208 4.533 4.740 0.001 0.000 0.184 276 N C 1.762 177.178 175.510 -0.157 0.000 1.018 276 N CA 1.204 54.154 53.050 -0.166 0.000 0.858 276 N CB -0.471 37.971 38.487 -0.074 0.000 0.989 276 N HN 0.325 nan 8.380 nan 0.000 0.426 277 H N 1.213 120.171 119.070 -0.186 0.000 2.326 277 H HA -0.008 4.548 4.556 0.001 0.000 0.301 277 H C 2.031 177.174 175.328 -0.308 0.000 1.081 277 H CA 0.985 56.955 56.048 -0.130 0.000 1.334 277 H CB -0.398 29.317 29.762 -0.079 0.000 1.385 277 H HN 0.039 nan 8.280 nan 0.000 0.504 278 L N 0.557 121.530 121.223 -0.418 0.000 2.012 278 L HA -0.127 4.214 4.340 0.001 0.000 0.210 278 L C 2.437 178.751 176.870 -0.927 0.000 1.073 278 L CA 2.135 56.373 54.840 -1.002 0.000 0.748 278 L CB -1.359 40.269 42.059 -0.718 0.000 0.891 278 L HN 0.361 nan 8.230 nan 0.000 0.431 279 A N -1.034 121.406 122.820 -0.633 0.000 1.978 279 A HA -0.241 4.080 4.320 0.001 0.000 0.220 279 A C 2.458 179.775 177.584 -0.444 0.000 1.170 279 A CA 2.053 53.716 52.037 -0.623 0.000 0.636 279 A CB -1.103 17.256 19.000 -1.069 0.000 0.810 279 A HN 0.702 nan 8.150 nan 0.000 0.448 280 S N -0.840 114.613 115.700 -0.412 0.000 2.481 280 S HA -0.004 4.466 4.470 0.001 0.000 0.231 280 S C 1.245 175.800 174.600 -0.074 0.000 0.996 280 S CA 1.181 59.262 58.200 -0.198 0.000 0.942 280 S CB -0.527 62.620 63.200 -0.087 0.000 0.768 280 S HN 1.034 nan 8.310 nan 0.000 0.520 281 F N -1.323 118.539 119.950 -0.147 0.000 2.831 281 F HA 0.531 5.059 4.527 0.001 0.000 0.334 281 F C 1.190 176.966 175.800 -0.039 0.000 1.071 281 F CA -0.811 57.176 58.000 -0.021 0.000 1.172 281 F CB -0.373 38.681 39.000 0.091 0.000 1.054 281 F HN 0.122 nan 8.300 nan 0.000 0.572 282 L N 2.838 123.827 121.223 -0.391 0.000 2.013 282 L HA 0.061 4.401 4.340 0.001 0.000 0.212 282 L C -0.841 176.005 176.870 -0.040 0.000 1.073 282 L CA 2.363 57.062 54.840 -0.236 0.000 0.753 282 L CB -1.796 40.062 42.059 -0.335 0.000 0.890 282 L HN -0.050 nan 8.230 nan 0.000 0.432 283 P HA -0.105 nan 4.420 nan 0.000 0.217 283 P C 1.039 178.370 177.300 0.053 0.000 1.150 283 P CA 1.503 64.586 63.100 -0.028 0.000 0.832 283 P CB -0.060 31.607 31.700 -0.054 0.000 0.787 284 D N -0.840 119.630 120.400 0.116 0.000 2.097 284 D HA -0.125 4.515 4.640 0.001 0.000 0.195 284 D C 1.919 178.338 176.300 0.198 0.000 0.989 284 D CA 0.912 55.032 54.000 0.199 0.000 0.827 284 D CB -0.847 40.149 40.800 0.327 0.000 0.966 284 D HN 0.036 nan 8.370 nan 0.000 0.456 285 L N 0.088 121.383 121.223 0.120 0.000 2.012 285 L HA -0.212 4.129 4.340 0.001 0.000 0.210 285 L C 2.332 179.105 176.870 -0.161 0.000 1.073 285 L CA 1.543 56.279 54.840 -0.173 0.000 0.748 285 L CB -0.768 41.151 42.059 -0.234 0.000 0.891 285 L HN 0.047 nan 8.230 nan 0.000 0.431 286 Y N 0.201 120.248 120.300 -0.422 0.000 2.181 286 Y HA -0.265 4.285 4.550 0.000 0.000 0.288 286 Y C 2.677 178.216 175.900 -0.601 0.000 1.146 286 Y CA 1.910 59.457 58.100 -0.922 0.000 1.164 286 Y CB -0.163 37.860 38.460 -0.729 0.000 0.982 286 Y HN 0.125 nan 8.280 nan 0.000 0.515 287 R N -0.040 120.324 120.500 -0.227 0.000 2.081 287 R HA -0.189 4.151 4.340 0.001 0.000 0.235 287 R C 2.344 178.488 176.300 -0.260 0.000 1.131 287 R CA 1.808 57.775 56.100 -0.221 0.000 0.960 287 R CB -0.301 29.967 30.300 -0.053 0.000 0.856 287 R HN 0.488 nan 8.270 nan 0.000 0.436 288 E N -0.637 119.458 120.200 -0.174 0.000 2.112 288 E HA -0.100 4.250 4.350 0.001 0.000 0.190 288 E C 0.612 176.903 176.600 -0.514 0.000 0.979 288 E CA 0.886 57.130 56.400 -0.259 0.000 0.814 288 E CB 0.261 29.921 29.700 -0.067 0.000 0.762 288 E HN 0.240 nan 8.360 nan 0.000 0.460 289 F N -1.336 118.471 119.950 -0.239 0.000 2.706 289 F HA 0.346 4.873 4.527 0.000 0.000 0.313 289 F C 1.788 177.461 175.800 -0.210 0.000 1.096 289 F CA 0.065 57.993 58.000 -0.120 0.000 1.219 289 F CB 0.704 39.691 39.000 -0.022 0.000 1.051 289 F HN 0.055 nan 8.300 nan 0.000 0.568 290 G N -0.095 108.365 108.800 -0.567 0.000 2.503 290 G HA2 -0.198 3.763 3.960 0.001 0.000 0.221 290 G HA3 -0.198 3.763 3.960 0.001 0.000 0.221 290 G C 0.868 175.652 174.900 -0.194 0.000 1.131 290 G CA 1.550 46.191 45.100 -0.764 0.000 0.756 290 G HN 0.307 nan 8.290 nan 0.000 0.572 291 T N 0.000 114.462 114.554 -0.154 0.000 3.816 291 T HA 0.000 4.351 4.350 0.001 0.000 0.228 291 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 291 T CB 0.000 68.941 68.868 0.122 0.000 0.612 291 T HN 0.000 nan 8.240 nan 0.000 0.658