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 3myx_1_A DATA FIRST_RESID 3 DATA SEQUENCE QPTVLLLARA DLSPVGTEFT TGPIDAHDPF DSGRRTAFVD EQGIAAGIVE DATA SEQUENCE FGTALSVEAY PYTEXLVXHR GSVTLTSGTD SVTLSTGESA VIGRGTQVRI DATA SEQUENCE DAQPESLWAF CASTQASGPD KSGITALDRL ALLTPSSPPD PSIXISPLPQ DATA SEQUENCE CRSNNLFEDT ASTLRIGVWD STPYERISRP HKIHELXNLI EGRVVLSLEN DATA SEQUENCE GSSLTVNTGD TVFVAQGAPC KWTSTGYVRK FYAVT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.064 176.000 0.107 0.000 1.003 3 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 3 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 4 P HA 0.489 nan 4.420 nan 0.000 0.265 4 P C -0.254 177.078 177.300 0.054 0.000 1.193 4 P CA 0.542 63.733 63.100 0.152 0.000 0.765 4 P CB 1.554 33.327 31.700 0.121 0.000 0.823 5 T N 0.685 115.254 114.554 0.025 0.000 2.696 5 T HA 0.391 4.715 4.350 -0.043 0.000 0.291 5 T C -1.148 173.493 174.700 -0.098 0.000 1.095 5 T CA -0.565 61.517 62.100 -0.029 0.000 1.026 5 T CB 1.256 70.123 68.868 -0.001 0.000 1.390 5 T HN 0.079 nan 8.240 nan 0.000 0.513 6 V N 2.963 122.815 119.914 -0.103 0.000 2.407 6 V HA 0.550 4.645 4.120 -0.043 0.000 0.278 6 V C -0.511 175.537 176.094 -0.077 0.000 1.037 6 V CA -0.461 61.759 62.300 -0.134 0.000 0.900 6 V CB 0.850 32.589 31.823 -0.140 0.000 0.983 6 V HN 0.580 nan 8.190 nan 0.000 0.459 7 L N 5.698 126.890 121.223 -0.051 0.000 2.372 7 L HA 0.479 4.793 4.340 -0.043 0.000 0.274 7 L C -0.586 176.273 176.870 -0.018 0.000 0.988 7 L CA -0.735 54.085 54.840 -0.033 0.000 0.833 7 L CB 1.841 43.892 42.059 -0.014 0.000 1.236 7 L HN 0.473 nan 8.230 nan 0.000 0.410 8 L N 3.971 125.175 121.223 -0.031 0.000 2.433 8 L HA 0.154 4.468 4.340 -0.043 0.000 0.275 8 L C 0.555 177.438 176.870 0.022 0.000 1.128 8 L CA 0.641 55.478 54.840 -0.005 0.000 0.875 8 L CB 0.527 42.580 42.059 -0.010 0.000 1.171 8 L HN 0.618 nan 8.230 nan 0.000 0.463 9 L N 4.923 126.177 121.223 0.051 0.000 2.168 9 L HA 0.409 4.724 4.340 -0.043 0.000 0.203 9 L C 0.744 177.651 176.870 0.061 0.000 1.078 9 L CA 0.587 55.498 54.840 0.119 0.000 0.780 9 L CB -0.321 41.781 42.059 0.071 0.000 0.939 9 L HN 0.782 nan 8.230 nan 0.000 0.451 10 A N -0.434 122.329 122.820 -0.095 0.000 2.566 10 A HA 0.630 4.924 4.320 -0.043 0.000 0.297 10 A C -1.015 176.468 177.584 -0.167 0.000 1.059 10 A CA -0.731 51.144 52.037 -0.271 0.000 0.691 10 A CB 1.465 19.971 19.000 -0.824 0.000 1.282 10 A HN -0.089 nan 8.150 nan 0.000 0.401 11 R N 0.897 121.348 120.500 -0.081 0.000 2.500 11 R HA 0.589 4.903 4.340 -0.043 0.000 0.277 11 R C 1.481 177.837 176.300 0.093 0.000 1.026 11 R CA 0.146 56.257 56.100 0.019 0.000 1.058 11 R CB 1.209 31.520 30.300 0.018 0.000 1.078 11 R HN 0.969 nan 8.270 nan 0.000 0.509 12 A N 1.593 124.497 122.820 0.140 0.000 1.917 12 A HA -0.222 4.072 4.320 -0.043 0.000 0.219 12 A C 1.168 178.830 177.584 0.130 0.000 1.182 12 A CA 2.192 54.330 52.037 0.170 0.000 0.633 12 A CB -0.397 18.671 19.000 0.113 0.000 0.819 12 A HN 0.783 nan 8.150 nan 0.000 0.448 13 D N -1.000 119.448 120.400 0.080 0.000 2.328 13 D HA 0.160 4.774 4.640 -0.043 0.000 0.221 13 D C 0.591 176.918 176.300 0.045 0.000 1.072 13 D CA 0.023 54.058 54.000 0.058 0.000 0.850 13 D CB -0.684 40.140 40.800 0.040 0.000 0.922 13 D HN 0.426 nan 8.370 nan 0.000 0.516 14 L N 0.360 121.608 121.223 0.042 0.000 3.843 14 L HA -0.243 4.072 4.340 -0.043 0.000 0.411 14 L C 0.280 177.151 176.870 0.001 0.000 1.205 14 L CA 0.427 55.272 54.840 0.009 0.000 0.945 14 L CB -2.402 39.666 42.059 0.015 0.000 1.929 14 L HN 0.252 nan 8.230 nan 0.000 0.934 15 S N -1.370 114.335 115.700 0.009 0.000 2.584 15 S HA 0.521 4.965 4.470 -0.043 0.000 0.270 15 S C -1.879 172.725 174.600 0.007 0.000 1.346 15 S CA -1.288 56.917 58.200 0.008 0.000 1.018 15 S CB 0.693 63.900 63.200 0.011 0.000 0.899 15 S HN 0.052 nan 8.310 nan 0.000 0.542 16 P HA 0.198 nan 4.420 nan 0.000 0.266 16 P C -0.338 176.979 177.300 0.029 0.000 1.195 16 P CA -0.384 62.728 63.100 0.021 0.000 0.768 16 P CB 0.305 32.016 31.700 0.020 0.000 0.838 17 V N 0.079 120.026 119.914 0.055 0.000 2.881 17 V HA 0.806 4.901 4.120 -0.043 0.000 0.316 17 V C 0.736 176.857 176.094 0.045 0.000 1.070 17 V CA -0.737 61.594 62.300 0.051 0.000 0.976 17 V CB 1.662 33.533 31.823 0.079 0.000 1.038 17 V HN 0.575 nan 8.190 nan 0.000 0.446 18 G N 1.200 110.006 108.800 0.009 0.000 3.939 18 G HA2 0.502 4.437 3.960 -0.043 0.000 0.268 18 G HA3 0.502 4.437 3.960 -0.043 0.000 0.268 18 G C 0.071 174.941 174.900 -0.050 0.000 1.172 18 G CA -0.113 44.981 45.100 -0.011 0.000 1.614 18 G HN 0.811 nan 8.290 nan 0.000 0.639 19 T N 0.173 114.681 114.554 -0.077 0.000 2.848 19 T HA 0.350 4.675 4.350 -0.043 0.000 0.285 19 T C -0.671 173.831 174.700 -0.330 0.000 0.995 19 T CA -0.507 61.439 62.100 -0.257 0.000 0.970 19 T CB 2.427 71.047 68.868 -0.414 0.000 0.976 19 T HN 0.328 nan 8.240 nan 0.000 0.441 20 E N 2.260 122.272 120.200 -0.314 0.000 2.259 20 E HA 0.486 4.810 4.350 -0.043 0.000 0.281 20 E C -1.429 174.943 176.600 -0.379 0.000 1.027 20 E CA -0.285 55.993 56.400 -0.202 0.000 0.838 20 E CB 0.339 29.982 29.700 -0.096 0.000 1.066 20 E HN 0.401 nan 8.360 nan 0.000 0.401 21 F N 1.961 121.905 119.950 -0.009 0.000 2.508 21 F HA 0.375 4.877 4.527 -0.042 0.000 0.325 21 F C 0.326 176.124 175.800 -0.004 0.000 1.090 21 F CA -0.856 57.138 58.000 -0.009 0.000 0.945 21 F CB 2.225 41.216 39.000 -0.016 0.000 1.156 21 F HN 0.192 nan 8.300 nan 0.000 0.463 22 T N 1.702 116.360 114.554 0.173 0.000 2.744 22 T HA 0.285 4.609 4.350 -0.043 0.000 0.291 22 T C -0.045 174.721 174.700 0.110 0.000 0.957 22 T CA -0.423 61.739 62.100 0.103 0.000 1.002 22 T CB 0.645 69.546 68.868 0.055 0.000 0.919 22 T HN 0.474 nan 8.240 nan 0.000 0.468 23 T N 3.372 117.972 114.554 0.077 0.000 2.817 23 T HA 0.651 4.975 4.350 -0.043 0.000 0.293 23 T C 0.574 175.301 174.700 0.045 0.000 0.964 23 T CA -0.065 62.068 62.100 0.055 0.000 1.085 23 T CB 0.848 69.738 68.868 0.036 0.000 0.921 23 T HN 1.012 nan 8.240 nan 0.000 0.502 24 G N 4.180 113.007 108.800 0.045 0.000 2.351 24 G HA2 0.183 4.117 3.960 -0.043 0.000 0.353 24 G HA3 0.183 4.117 3.960 -0.043 0.000 0.353 24 G C -3.350 171.579 174.900 0.048 0.000 1.358 24 G CA -1.250 43.875 45.100 0.042 0.000 0.995 24 G HN 0.530 nan 8.290 nan 0.000 0.611 25 P HA 0.272 nan 4.420 nan 0.000 0.268 25 P C 1.092 178.427 177.300 0.058 0.000 1.205 25 P CA -0.168 62.966 63.100 0.057 0.000 0.771 25 P CB 0.832 32.554 31.700 0.036 0.000 0.858 26 I N 0.776 121.393 120.570 0.078 0.000 2.252 26 I HA -0.174 3.970 4.170 -0.043 0.000 0.245 26 I C 1.047 177.196 176.117 0.053 0.000 1.102 26 I CA 1.798 63.127 61.300 0.049 0.000 1.385 26 I CB -0.375 37.623 38.000 -0.003 0.000 1.064 26 I HN 0.508 nan 8.210 nan 0.000 0.414 27 D N -1.462 119.004 120.400 0.109 0.000 2.759 27 D HA 0.312 4.926 4.640 -0.043 0.000 0.321 27 D C 0.269 176.615 176.300 0.076 0.000 1.267 27 D CA -0.202 53.858 54.000 0.101 0.000 0.933 27 D CB 0.793 41.681 40.800 0.147 0.000 1.431 27 D HN -0.135 nan 8.370 nan 0.000 0.504 28 A N -1.067 121.761 122.820 0.014 0.000 2.209 28 A HA -0.076 4.219 4.320 -0.043 0.000 0.212 28 A C 1.085 178.524 177.584 -0.241 0.000 1.158 28 A CA 0.798 52.764 52.037 -0.120 0.000 0.742 28 A CB -0.906 17.985 19.000 -0.182 0.000 0.790 28 A HN 0.567 nan 8.150 nan 0.000 0.472 29 H N -1.004 118.051 119.070 -0.024 0.000 2.575 29 H HA 0.032 4.562 4.556 -0.043 0.000 0.267 29 H C -0.275 174.910 175.328 -0.239 0.000 0.966 29 H CA -0.058 55.915 56.048 -0.124 0.000 1.165 29 H CB 0.223 29.907 29.762 -0.130 0.000 1.433 29 H HN 0.403 nan 8.280 nan 0.000 0.544 30 D N 2.650 123.046 120.400 -0.008 0.000 2.417 30 D HA -0.008 4.606 4.640 -0.043 0.000 0.250 30 D C -1.346 174.848 176.300 -0.177 0.000 1.166 30 D CA -1.692 52.271 54.000 -0.061 0.000 0.881 30 D CB 1.677 42.559 40.800 0.138 0.000 1.164 30 D HN 0.125 nan 8.370 nan 0.000 0.467 31 P HA 0.007 nan 4.420 nan 0.000 0.229 31 P C -0.031 176.956 177.300 -0.521 0.000 1.160 31 P CA 0.452 63.292 63.100 -0.432 0.000 0.777 31 P CB 0.126 31.483 31.700 -0.572 0.000 0.814 32 F N 0.978 120.847 119.950 -0.135 0.000 2.399 32 F HA 0.256 4.758 4.527 -0.041 0.000 0.328 32 F C 1.323 177.081 175.800 -0.070 0.000 1.084 32 F CA -0.235 57.685 58.000 -0.134 0.000 1.053 32 F CB 1.085 39.965 39.000 -0.200 0.000 1.209 32 F HN -0.109 nan 8.300 nan 0.000 0.502 33 D N -1.747 118.748 120.400 0.159 0.000 2.756 33 D HA 0.022 4.637 4.640 -0.043 0.000 0.148 33 D C 1.562 177.915 176.300 0.089 0.000 1.444 33 D CA 0.395 54.449 54.000 0.090 0.000 1.556 33 D CB -0.446 40.385 40.800 0.051 0.000 1.646 33 D HN 0.287 nan 8.370 nan 0.000 0.205 34 S N 0.340 116.098 115.700 0.096 0.000 2.399 34 S HA -0.005 4.439 4.470 -0.043 0.000 0.231 34 S C 2.134 176.773 174.600 0.065 0.000 1.022 34 S CA 1.134 59.377 58.200 0.072 0.000 0.983 34 S CB -1.115 62.126 63.200 0.068 0.000 0.803 34 S HN 0.483 nan 8.310 nan 0.000 0.480 35 G N 0.935 109.808 108.800 0.122 0.000 2.712 35 G HA2 0.071 4.005 3.960 -0.043 0.000 0.212 35 G HA3 0.071 4.005 3.960 -0.043 0.000 0.212 35 G C 0.679 175.513 174.900 -0.109 0.000 1.142 35 G CA -0.390 44.740 45.100 0.050 0.000 0.789 35 G HN 0.497 nan 8.290 nan 0.000 0.535 36 R N 1.252 121.723 120.500 -0.048 0.000 2.234 36 R HA 0.347 4.661 4.340 -0.043 0.000 0.324 36 R C -0.510 175.788 176.300 -0.004 0.000 1.054 36 R CA -0.359 55.688 56.100 -0.088 0.000 0.912 36 R CB 0.290 30.576 30.300 -0.023 0.000 1.030 36 R HN -0.096 nan 8.270 nan 0.000 0.455 37 R N 4.084 124.606 120.500 0.037 0.000 2.358 37 R HA 0.281 4.595 4.340 -0.043 0.000 0.309 37 R C -0.925 175.587 176.300 0.352 0.000 1.026 37 R CA -0.555 55.604 56.100 0.098 0.000 0.909 37 R CB 1.340 31.520 30.300 -0.199 0.000 1.153 37 R HN 0.598 nan 8.270 nan 0.000 0.515 38 T N 1.589 116.341 114.554 0.330 0.000 2.744 38 T HA 0.339 4.663 4.350 -0.043 0.000 0.291 38 T C 1.151 175.951 174.700 0.166 0.000 0.957 38 T CA -0.217 62.057 62.100 0.291 0.000 1.002 38 T CB 1.756 70.746 68.868 0.204 0.000 0.919 38 T HN 0.564 nan 8.240 nan 0.000 0.468 39 A N 3.395 126.231 122.820 0.027 0.000 2.095 39 A HA 0.483 4.777 4.320 -0.043 0.000 0.212 39 A C 0.245 177.804 177.584 -0.042 0.000 1.162 39 A CA 0.299 52.215 52.037 -0.201 0.000 0.753 39 A CB 0.080 18.848 19.000 -0.386 0.000 0.840 39 A HN 0.705 nan 8.150 nan 0.000 0.468 40 F N -0.952 118.866 119.950 -0.220 0.000 2.635 40 F HA 0.521 5.024 4.527 -0.040 0.000 0.314 40 F C -1.796 173.895 175.800 -0.181 0.000 1.119 40 F CA -0.900 56.990 58.000 -0.185 0.000 1.000 40 F CB 1.771 40.632 39.000 -0.232 0.000 1.278 40 F HN -0.137 nan 8.300 nan 0.000 0.446 41 V N 4.099 123.515 119.914 -0.831 0.000 2.668 41 V HA 0.322 4.416 4.120 -0.043 0.000 0.304 41 V C -1.037 174.529 176.094 -0.880 0.000 1.071 41 V CA -0.770 61.140 62.300 -0.649 0.000 0.894 41 V CB 1.721 33.372 31.823 -0.287 0.000 1.008 41 V HN 0.785 nan 8.190 nan 0.000 0.425 42 D N 2.090 122.117 120.400 -0.621 0.000 2.348 42 D HA 0.297 4.911 4.640 -0.043 0.000 0.249 42 D C 1.234 177.459 176.300 -0.124 0.000 1.110 42 D CA 0.194 54.029 54.000 -0.275 0.000 0.967 42 D CB 2.224 43.080 40.800 0.094 0.000 1.139 42 D HN 0.453 nan 8.370 nan 0.000 0.466 43 E N 0.317 120.492 120.200 -0.043 0.000 2.118 43 E HA -0.253 4.071 4.350 -0.043 0.000 0.195 43 E C 1.846 178.448 176.600 0.003 0.000 0.992 43 E CA 2.081 58.469 56.400 -0.019 0.000 0.804 43 E CB -0.323 29.381 29.700 0.007 0.000 0.741 43 E HN 0.655 nan 8.360 nan 0.000 0.458 44 Q N -1.332 118.492 119.800 0.040 0.000 2.230 44 Q HA 0.210 4.524 4.340 -0.043 0.000 0.202 44 Q C 1.863 177.877 176.000 0.023 0.000 0.963 44 Q CA 1.656 57.489 55.803 0.049 0.000 0.866 44 Q CB -0.068 28.726 28.738 0.092 0.000 0.931 44 Q HN 0.440 nan 8.270 nan 0.000 0.452 45 G N -0.692 108.103 108.800 -0.008 0.000 2.370 45 G HA2 -0.085 3.850 3.960 -0.043 0.000 0.174 45 G HA3 -0.085 3.850 3.960 -0.043 0.000 0.174 45 G C -0.244 174.615 174.900 -0.068 0.000 1.002 45 G CA -0.231 44.840 45.100 -0.048 0.000 0.730 45 G HN 0.172 nan 8.290 nan 0.000 0.497 46 I N 2.213 122.756 120.570 -0.045 0.000 2.533 46 I HA 0.517 4.662 4.170 -0.043 0.000 0.284 46 I C 0.758 176.841 176.117 -0.056 0.000 1.109 46 I CA 0.465 61.728 61.300 -0.062 0.000 1.412 46 I CB 0.813 38.701 38.000 -0.187 0.000 1.396 46 I HN 0.388 nan 8.210 nan 0.000 0.543 47 A N 5.866 128.656 122.820 -0.050 0.000 2.401 47 A HA 0.935 5.229 4.320 -0.043 0.000 0.310 47 A C -0.758 176.721 177.584 -0.174 0.000 1.075 47 A CA -0.474 51.542 52.037 -0.035 0.000 0.746 47 A CB 1.923 20.965 19.000 0.070 0.000 1.277 47 A HN 0.817 nan 8.150 nan 0.000 0.425 48 A N 0.196 122.733 122.820 -0.472 0.000 2.572 48 A HA 0.997 5.291 4.320 -0.043 0.000 0.295 48 A C 0.021 176.992 177.584 -1.023 0.000 1.072 48 A CA 0.102 51.533 52.037 -1.009 0.000 0.691 48 A CB 1.431 19.616 19.000 -1.359 0.000 1.291 48 A HN 2.649 nan 8.150 nan 0.000 0.404 49 G N -0.075 107.880 108.800 -1.409 0.000 2.452 49 G HA2 0.470 4.404 3.960 -0.043 0.000 0.224 49 G HA3 0.470 4.404 3.960 -0.043 0.000 0.224 49 G C -1.835 172.862 174.900 -0.339 0.000 1.208 49 G CA -0.275 44.510 45.100 -0.524 0.000 0.946 49 G HN 0.822 nan 8.290 nan 0.000 0.481 50 I N 0.411 121.003 120.570 0.037 0.000 2.785 50 I HA 0.670 4.814 4.170 -0.043 0.000 0.302 50 I C -0.443 175.610 176.117 -0.107 0.000 1.069 50 I CA -0.903 60.355 61.300 -0.069 0.000 1.045 50 I CB 1.754 39.532 38.000 -0.371 0.000 1.236 50 I HN 0.290 nan 8.210 nan 0.000 0.429 51 V N 4.143 123.749 119.914 -0.513 0.000 2.540 51 V HA 0.372 4.466 4.120 -0.043 0.000 0.302 51 V C -0.287 175.253 176.094 -0.925 0.000 1.035 51 V CA -0.737 61.009 62.300 -0.923 0.000 0.873 51 V CB 2.053 32.889 31.823 -1.645 0.000 0.992 51 V HN 0.651 nan 8.190 nan 0.000 0.428 52 E N 4.131 124.006 120.200 -0.541 0.000 2.133 52 E HA 0.629 4.953 4.350 -0.043 0.000 0.274 52 E C -1.507 175.035 176.600 -0.096 0.000 0.930 52 E CA -0.343 55.872 56.400 -0.309 0.000 0.770 52 E CB 2.194 31.784 29.700 -0.183 0.000 1.104 52 E HN 0.482 nan 8.360 nan 0.000 0.403 53 F N 0.151 119.959 119.950 -0.237 0.000 2.678 53 F HA 0.533 5.034 4.527 -0.043 0.000 0.308 53 F C 0.091 175.957 175.800 0.110 0.000 1.118 53 F CA -0.543 57.450 58.000 -0.012 0.000 0.959 53 F CB 2.208 41.265 39.000 0.095 0.000 1.305 53 F HN 0.439 nan 8.300 nan 0.000 0.443 54 G N 1.307 109.900 108.800 -0.345 0.000 4.596 54 G HA2 0.400 4.334 3.960 -0.043 0.000 0.276 54 G HA3 0.400 4.334 3.960 -0.043 0.000 0.276 54 G C -0.433 174.316 174.900 -0.250 0.000 1.013 54 G CA 0.537 45.528 45.100 -0.181 0.000 0.778 54 G HN 0.837 nan 8.290 nan 0.000 0.389 55 T N -0.737 113.535 114.554 -0.470 0.000 2.590 55 T HA 0.725 5.049 4.350 -0.043 0.000 0.282 55 T C -1.130 173.608 174.700 0.063 0.000 0.989 55 T CA 0.394 62.371 62.100 -0.206 0.000 1.091 55 T CB 1.304 70.038 68.868 -0.222 0.000 1.460 55 T HN 0.628 nan 8.240 nan 0.000 0.499 56 A N 0.859 123.761 122.820 0.137 0.000 2.325 56 A HA 0.845 5.140 4.320 -0.043 0.000 0.333 56 A C -1.410 176.338 177.584 0.274 0.000 1.155 56 A CA -0.515 51.668 52.037 0.244 0.000 0.814 56 A CB 1.049 20.123 19.000 0.123 0.000 1.206 56 A HN 0.714 nan 8.150 nan 0.000 0.482 57 L N 1.185 122.564 121.223 0.259 0.000 2.431 57 L HA 0.699 5.013 4.340 -0.043 0.000 0.266 57 L C -0.553 176.337 176.870 0.034 0.000 0.978 57 L CA 0.120 55.031 54.840 0.118 0.000 0.822 57 L CB 2.321 44.390 42.059 0.018 0.000 1.310 57 L HN 0.543 nan 8.230 nan 0.000 0.409 58 S N 2.953 118.655 115.700 0.003 0.000 2.472 58 S HA 0.840 5.284 4.470 -0.043 0.000 0.303 58 S C -0.977 173.605 174.600 -0.030 0.000 1.099 58 S CA -0.550 57.647 58.200 -0.005 0.000 1.077 58 S CB 1.732 64.932 63.200 0.001 0.000 1.031 58 S HN 0.425 nan 8.310 nan 0.000 0.487 59 V N 3.368 123.276 119.914 -0.011 0.000 2.487 59 V HA 0.337 4.431 4.120 -0.043 0.000 0.298 59 V C 0.888 176.981 176.094 -0.000 0.000 1.028 59 V CA -0.675 61.613 62.300 -0.019 0.000 0.860 59 V CB 1.730 33.574 31.823 0.036 0.000 0.991 59 V HN 0.800 nan 8.190 nan 0.000 0.427 60 E N 2.961 123.148 120.200 -0.022 0.000 2.072 60 E HA 0.006 4.330 4.350 -0.043 0.000 0.191 60 E C 0.790 177.390 176.600 -0.000 0.000 0.985 60 E CA 1.334 57.727 56.400 -0.012 0.000 0.801 60 E CB 0.331 30.019 29.700 -0.020 0.000 0.750 60 E HN 0.810 nan 8.360 nan 0.000 0.452 61 A N 0.478 123.291 122.820 -0.012 0.000 2.599 61 A HA 0.264 4.559 4.320 -0.043 0.000 0.281 61 A C -1.344 176.226 177.584 -0.024 0.000 1.137 61 A CA -0.621 51.416 52.037 0.000 0.000 0.767 61 A CB 0.181 19.173 19.000 -0.014 0.000 1.266 61 A HN 0.100 nan 8.150 nan 0.000 0.420 62 Y N 4.998 125.247 120.300 -0.084 0.000 2.620 62 Y HA 0.215 4.739 4.550 -0.043 0.000 0.330 62 Y C -1.228 174.577 175.900 -0.159 0.000 1.186 62 Y CA -0.415 57.609 58.100 -0.127 0.000 1.467 62 Y CB 1.075 39.485 38.460 -0.084 0.000 1.262 62 Y HN 0.558 nan 8.280 nan 0.000 0.550 63 P HA -0.039 nan 4.420 nan 0.000 0.240 63 P C -1.099 176.059 177.300 -0.237 0.000 1.190 63 P CA 1.100 63.870 63.100 -0.551 0.000 0.781 63 P CB 0.542 31.733 31.700 -0.849 0.000 0.931 64 Y N -1.138 119.143 120.300 -0.031 0.000 2.633 64 Y HA 0.434 4.959 4.550 -0.042 0.000 0.339 64 Y C 0.750 176.792 175.900 0.237 0.000 1.045 64 Y CA -1.784 56.380 58.100 0.107 0.000 1.098 64 Y CB -0.022 38.515 38.460 0.128 0.000 1.296 64 Y HN -0.441 nan 8.280 nan 0.000 0.494 65 T N 1.890 116.655 114.554 0.352 0.000 2.749 65 T HA 0.430 4.754 4.350 -0.043 0.000 0.295 65 T C -0.303 174.540 174.700 0.239 0.000 0.936 65 T CA -0.475 61.776 62.100 0.252 0.000 1.060 65 T CB 0.628 69.641 68.868 0.242 0.000 0.904 65 T HN 0.614 nan 8.240 nan 0.000 0.500 72 R N 0.456 121.078 120.500 0.202 0.000 2.629 72 R HA 0.445 4.759 4.340 -0.043 0.000 0.266 72 R C 0.015 176.400 176.300 0.142 0.000 1.051 72 R CA 0.378 56.562 56.100 0.139 0.000 0.895 72 R CB 1.954 32.324 30.300 0.116 0.000 1.246 72 R HN 0.354 nan 8.270 nan 0.000 0.459 73 G N 1.340 110.201 108.800 0.102 0.000 2.525 73 G HA2 -0.206 3.728 3.960 -0.043 0.000 0.248 73 G HA3 -0.206 3.728 3.960 -0.043 0.000 0.248 73 G C -0.878 174.073 174.900 0.086 0.000 1.238 73 G CA -0.004 45.155 45.100 0.100 0.000 0.926 73 G HN 0.890 nan 8.290 nan 0.000 0.574 74 S N -2.226 113.527 115.700 0.089 0.000 2.535 74 S HA 0.613 5.057 4.470 -0.043 0.000 0.272 74 S C -1.379 173.233 174.600 0.021 0.000 1.149 74 S CA 0.426 58.648 58.200 0.037 0.000 0.888 74 S CB 1.815 65.028 63.200 0.022 0.000 1.110 74 S HN 2.091 nan 8.310 nan 0.000 0.463 75 V N 3.471 123.341 119.914 -0.073 0.000 2.709 75 V HA 0.771 4.865 4.120 -0.043 0.000 0.308 75 V C -0.755 175.265 176.094 -0.123 0.000 1.062 75 V CA -0.113 62.110 62.300 -0.128 0.000 0.901 75 V CB 2.284 33.877 31.823 -0.384 0.000 1.003 75 V HN 0.972 nan 8.190 nan 0.000 0.425 76 T N 7.786 122.294 114.554 -0.078 0.000 2.770 76 T HA 0.570 4.894 4.350 -0.043 0.000 0.283 76 T C -0.487 174.163 174.700 -0.083 0.000 0.988 76 T CA -0.190 61.867 62.100 -0.073 0.000 0.957 76 T CB 0.790 69.636 68.868 -0.036 0.000 0.930 76 T HN 0.491 nan 8.240 nan 0.000 0.443 77 L N 4.378 125.535 121.223 -0.111 0.000 2.275 77 L HA 0.585 4.900 4.340 -0.043 0.000 0.288 77 L C 0.667 177.490 176.870 -0.079 0.000 1.046 77 L CA -0.746 54.025 54.840 -0.115 0.000 0.805 77 L CB 1.089 43.047 42.059 -0.168 0.000 1.193 77 L HN 0.693 nan 8.230 nan 0.000 0.426 78 T N -0.836 113.684 114.554 -0.058 0.000 2.876 78 T HA 0.569 4.893 4.350 -0.043 0.000 0.289 78 T C -0.443 174.235 174.700 -0.037 0.000 1.014 78 T CA -0.805 61.270 62.100 -0.041 0.000 0.986 78 T CB 1.988 70.842 68.868 -0.024 0.000 1.021 78 T HN 0.394 nan 8.240 nan 0.000 0.458 79 S N 1.735 117.416 115.700 -0.032 0.000 2.775 79 S HA 0.622 5.066 4.470 -0.043 0.000 0.277 79 S C 0.913 175.505 174.600 -0.015 0.000 1.156 79 S CA 0.445 58.631 58.200 -0.023 0.000 1.081 79 S CB 0.040 63.222 63.200 -0.029 0.000 1.054 79 S HN 1.908 nan 8.310 nan 0.000 0.482 80 G N 4.129 112.923 108.800 -0.009 0.000 2.651 80 G HA2 -0.393 3.541 3.960 -0.043 0.000 0.315 80 G HA3 -0.393 3.541 3.960 -0.043 0.000 0.315 80 G C 1.038 175.934 174.900 -0.007 0.000 1.258 80 G CA 1.267 46.364 45.100 -0.006 0.000 1.002 80 G HN 1.671 nan 8.290 nan 0.000 0.551 81 T N -1.200 113.351 114.554 -0.006 0.000 3.148 81 T HA 0.301 4.625 4.350 -0.043 0.000 0.253 81 T C 0.469 175.164 174.700 -0.009 0.000 1.134 81 T CA 1.270 63.366 62.100 -0.006 0.000 1.051 81 T CB 0.065 68.931 68.868 -0.003 0.000 0.959 81 T HN 0.447 nan 8.240 nan 0.000 0.525 82 D N 1.852 122.244 120.400 -0.013 0.000 2.255 82 D HA 0.563 5.177 4.640 -0.043 0.000 0.249 82 D C -0.640 175.645 176.300 -0.026 0.000 1.078 82 D CA 0.067 54.056 54.000 -0.018 0.000 0.896 82 D CB 1.588 42.375 40.800 -0.021 0.000 1.194 82 D HN 0.225 nan 8.370 nan 0.000 0.429 83 S N 0.956 116.639 115.700 -0.029 0.000 2.572 83 S HA 0.572 5.016 4.470 -0.043 0.000 0.274 83 S C -1.582 172.993 174.600 -0.043 0.000 1.150 83 S CA -0.651 57.528 58.200 -0.036 0.000 0.944 83 S CB 0.848 64.032 63.200 -0.026 0.000 1.071 83 S HN 0.100 nan 8.310 nan 0.000 0.479 84 V N 4.185 124.062 119.914 -0.061 0.000 2.525 84 V HA 0.542 4.636 4.120 -0.043 0.000 0.299 84 V C -0.301 175.743 176.094 -0.082 0.000 1.034 84 V CA -0.540 61.717 62.300 -0.071 0.000 0.863 84 V CB 2.073 33.840 31.823 -0.093 0.000 0.999 84 V HN 0.908 nan 8.190 nan 0.000 0.423 85 T N 6.640 121.154 114.554 -0.067 0.000 2.794 85 T HA 0.687 5.012 4.350 -0.043 0.000 0.280 85 T C -0.474 174.180 174.700 -0.076 0.000 0.987 85 T CA -0.294 61.765 62.100 -0.068 0.000 0.993 85 T CB 0.849 69.692 68.868 -0.041 0.000 0.939 85 T HN 0.373 nan 8.240 nan 0.000 0.449 86 L N 2.718 123.880 121.223 -0.102 0.000 2.325 86 L HA 0.556 4.870 4.340 -0.043 0.000 0.281 86 L C 0.306 177.135 176.870 -0.068 0.000 1.004 86 L CA -0.706 54.073 54.840 -0.103 0.000 0.823 86 L CB 1.726 43.681 42.059 -0.174 0.000 1.236 86 L HN 0.573 nan 8.230 nan 0.000 0.415 87 S N 0.333 116.012 115.700 -0.035 0.000 2.758 87 S HA 0.397 4.841 4.470 -0.043 0.000 0.292 87 S C -0.022 174.575 174.600 -0.005 0.000 1.131 87 S CA -0.671 57.525 58.200 -0.008 0.000 0.997 87 S CB 1.528 64.731 63.200 0.004 0.000 1.111 87 S HN 0.590 nan 8.310 nan 0.000 0.552 88 T N 1.984 116.545 114.554 0.012 0.000 2.891 88 T HA 0.347 4.671 4.350 -0.043 0.000 0.296 88 T C 1.352 176.051 174.700 -0.002 0.000 1.025 88 T CA 1.370 63.472 62.100 0.003 0.000 1.149 88 T CB -0.296 68.588 68.868 0.026 0.000 1.007 88 T HN 1.108 nan 8.240 nan 0.000 0.528 89 G N 2.940 111.719 108.800 -0.035 0.000 2.176 89 G HA2 -0.199 3.735 3.960 -0.043 0.000 0.253 89 G HA3 -0.199 3.735 3.960 -0.043 0.000 0.253 89 G C -0.108 174.868 174.900 0.127 0.000 0.979 89 G CA 0.038 45.161 45.100 0.038 0.000 0.641 89 G HN 0.699 nan 8.290 nan 0.000 0.530 90 E N 0.104 120.318 120.200 0.022 0.000 2.212 90 E HA 0.720 5.045 4.350 -0.043 0.000 0.270 90 E C -0.544 175.930 176.600 -0.210 0.000 0.956 90 E CA -0.409 55.983 56.400 -0.013 0.000 0.825 90 E CB 1.777 31.466 29.700 -0.018 0.000 1.167 90 E HN 0.159 nan 8.360 nan 0.000 0.400 91 S N 0.114 115.593 115.700 -0.368 0.000 2.564 91 S HA 0.826 5.270 4.470 -0.043 0.000 0.274 91 S C -1.282 173.094 174.600 -0.373 0.000 1.124 91 S CA -0.755 57.131 58.200 -0.523 0.000 0.869 91 S CB 1.958 64.505 63.200 -1.089 0.000 1.105 91 S HN 0.630 nan 8.310 nan 0.000 0.472 92 A N 1.060 123.680 122.820 -0.332 0.000 2.602 92 A HA 0.868 5.162 4.320 -0.043 0.000 0.290 92 A C -1.714 175.691 177.584 -0.297 0.000 1.114 92 A CA -0.670 51.202 52.037 -0.276 0.000 0.683 92 A CB 1.112 19.966 19.000 -0.244 0.000 1.281 92 A HN 0.642 nan 8.150 nan 0.000 0.416 93 V N 1.042 120.762 119.914 -0.323 0.000 2.540 93 V HA 0.457 4.551 4.120 -0.043 0.000 0.302 93 V C -0.569 175.290 176.094 -0.392 0.000 1.035 93 V CA -0.227 61.819 62.300 -0.424 0.000 0.873 93 V CB 1.530 32.898 31.823 -0.757 0.000 0.992 93 V HN 0.662 nan 8.190 nan 0.000 0.428 94 I N 3.911 124.265 120.570 -0.360 0.000 2.307 94 I HA 0.457 4.601 4.170 -0.043 0.000 0.289 94 I C 1.121 177.105 176.117 -0.222 0.000 1.021 94 I CA -0.090 61.013 61.300 -0.329 0.000 1.224 94 I CB 1.263 38.942 38.000 -0.535 0.000 1.376 94 I HN 0.759 nan 8.210 nan 0.000 0.470 95 G N 5.308 114.029 108.800 -0.132 0.000 2.569 95 G HA2 0.189 4.123 3.960 -0.043 0.000 0.249 95 G HA3 0.189 4.123 3.960 -0.043 0.000 0.249 95 G C -0.006 174.962 174.900 0.114 0.000 1.216 95 G CA -0.537 44.584 45.100 0.035 0.000 0.845 95 G HN 0.645 nan 8.290 nan 0.000 0.568 96 R N 0.104 120.709 120.500 0.175 0.000 2.585 96 R HA 0.337 4.652 4.340 -0.043 0.000 0.275 96 R C 1.468 177.840 176.300 0.120 0.000 1.018 96 R CA 1.463 57.666 56.100 0.170 0.000 1.072 96 R CB 0.038 30.431 30.300 0.155 0.000 0.953 96 R HN 1.186 nan 8.270 nan 0.000 0.419 97 G N 2.397 111.259 108.800 0.103 0.000 2.176 97 G HA2 -0.264 3.670 3.960 -0.043 0.000 0.253 97 G HA3 -0.264 3.670 3.960 -0.043 0.000 0.253 97 G C 0.103 175.043 174.900 0.067 0.000 0.979 97 G CA 0.306 45.445 45.100 0.065 0.000 0.641 97 G HN 0.648 nan 8.290 nan 0.000 0.530 98 T N 1.371 115.978 114.554 0.089 0.000 2.888 98 T HA 0.354 4.678 4.350 -0.043 0.000 0.301 98 T C 0.454 175.188 174.700 0.056 0.000 1.001 98 T CA 0.402 62.533 62.100 0.052 0.000 1.147 98 T CB 1.444 70.316 68.868 0.008 0.000 0.931 98 T HN 0.445 nan 8.240 nan 0.000 0.541 99 Q N 2.791 122.608 119.800 0.028 0.000 2.307 99 Q HA 0.445 4.760 4.340 -0.043 0.000 0.261 99 Q C -1.073 174.931 176.000 0.007 0.000 1.051 99 Q CA -0.277 55.538 55.803 0.020 0.000 0.911 99 Q CB 0.515 29.259 28.738 0.010 0.000 1.227 99 Q HN 0.513 nan 8.270 nan 0.000 0.418 100 V N 4.913 124.835 119.914 0.014 0.000 2.808 100 V HA 0.532 4.626 4.120 -0.043 0.000 0.308 100 V C -1.489 174.602 176.094 -0.004 0.000 1.099 100 V CA -0.841 61.449 62.300 -0.016 0.000 0.920 100 V CB 2.256 34.037 31.823 -0.071 0.000 1.014 100 V HN 0.876 nan 8.190 nan 0.000 0.425 101 R N 5.790 126.281 120.500 -0.014 0.000 2.338 101 R HA 0.674 4.988 4.340 -0.043 0.000 0.317 101 R C -1.278 175.022 176.300 0.000 0.000 0.968 101 R CA -0.592 55.511 56.100 0.004 0.000 0.849 101 R CB 1.310 31.615 30.300 0.009 0.000 1.128 101 R HN 0.764 nan 8.270 nan 0.000 0.448 102 I N 3.920 124.514 120.570 0.040 0.000 2.359 102 I HA 0.182 4.326 4.170 -0.043 0.000 0.284 102 I C -0.690 175.525 176.117 0.164 0.000 1.018 102 I CA -0.550 60.788 61.300 0.063 0.000 1.173 102 I CB 1.585 39.662 38.000 0.129 0.000 1.326 102 I HN 0.502 nan 8.210 nan 0.000 0.462 103 D N 6.601 127.064 120.400 0.105 0.000 2.461 103 D HA 0.502 5.116 4.640 -0.043 0.000 0.240 103 D C -0.539 175.844 176.300 0.138 0.000 1.094 103 D CA -0.214 53.866 54.000 0.133 0.000 0.868 103 D CB 1.511 42.349 40.800 0.065 0.000 1.062 103 D HN 0.555 nan 8.370 nan 0.000 0.530 104 A N 3.883 126.856 122.820 0.256 0.000 2.301 104 A HA 0.452 4.746 4.320 -0.043 0.000 0.312 104 A C 0.373 178.047 177.584 0.149 0.000 1.182 104 A CA -0.611 51.585 52.037 0.264 0.000 0.826 104 A CB 0.708 20.042 19.000 0.556 0.000 1.134 104 A HN 0.592 nan 8.150 nan 0.000 0.501 105 Q N 1.507 121.376 119.800 0.115 0.000 2.421 105 Q HA 0.168 4.482 4.340 -0.043 0.000 0.255 105 Q C -2.181 173.858 176.000 0.066 0.000 1.013 105 Q CA -1.336 54.510 55.803 0.071 0.000 0.895 105 Q CB 0.071 28.845 28.738 0.060 0.000 1.271 105 Q HN 0.447 nan 8.270 nan 0.000 0.460 106 P HA -0.109 nan 4.420 nan 0.000 0.265 106 P C -0.857 176.459 177.300 0.027 0.000 1.187 106 P CA 0.605 63.708 63.100 0.005 0.000 0.766 106 P CB 0.360 32.056 31.700 -0.007 0.000 0.820 107 E N -0.828 119.381 120.200 0.016 0.000 2.476 107 E HA -0.173 4.152 4.350 -0.043 0.000 0.251 107 E C -0.481 176.157 176.600 0.063 0.000 1.130 107 E CA 0.839 57.253 56.400 0.023 0.000 0.736 107 E CB -2.023 27.685 29.700 0.013 0.000 1.298 107 E HN 0.306 nan 8.360 nan 0.000 0.400 108 S N -0.230 115.542 115.700 0.120 0.000 2.617 108 S HA 0.683 5.127 4.470 -0.043 0.000 0.269 108 S C 0.004 174.707 174.600 0.171 0.000 1.292 108 S CA -0.569 57.757 58.200 0.209 0.000 1.010 108 S CB 1.257 64.670 63.200 0.354 0.000 0.944 108 S HN 0.326 nan 8.310 nan 0.000 0.536 109 L N 2.705 124.062 121.223 0.224 0.000 2.543 109 L HA 0.679 4.993 4.340 -0.043 0.000 0.265 109 L C -2.113 174.939 176.870 0.302 0.000 0.945 109 L CA -0.526 54.359 54.840 0.075 0.000 0.869 109 L CB 1.035 43.102 42.059 0.013 0.000 1.294 109 L HN 0.963 nan 8.230 nan 0.000 0.405 110 W N 4.143 125.480 121.300 0.062 0.000 2.950 110 W HA 0.910 5.544 4.660 -0.044 0.000 0.340 110 W C -0.906 175.696 176.519 0.138 0.000 1.139 110 W CA -0.917 56.496 57.345 0.114 0.000 1.188 110 W CB 1.026 30.512 29.460 0.043 0.000 1.426 110 W HN 0.659 nan 8.180 nan 0.000 0.531 111 A N 2.732 125.822 122.820 0.450 0.000 2.322 111 A HA 0.810 5.104 4.320 -0.043 0.000 0.269 111 A C -1.161 176.642 177.584 0.365 0.000 1.094 111 A CA -0.440 51.757 52.037 0.267 0.000 0.807 111 A CB 0.153 19.294 19.000 0.235 0.000 1.047 111 A HN 1.079 nan 8.150 nan 0.000 0.487 112 F N -0.454 119.579 119.950 0.139 0.000 2.599 112 F HA 0.680 5.184 4.527 -0.038 0.000 0.311 112 F C -0.902 174.933 175.800 0.058 0.000 1.076 112 F CA -1.456 56.620 58.000 0.128 0.000 0.937 112 F CB 0.940 40.021 39.000 0.136 0.000 1.282 112 F HN 0.616 nan 8.300 nan 0.000 0.460 113 C N 3.274 122.695 119.300 0.202 0.000 2.431 113 C HA 0.943 5.377 4.460 -0.043 0.000 0.321 113 C C -0.662 174.500 174.990 0.287 0.000 1.202 113 C CA 0.128 59.222 59.018 0.126 0.000 1.398 113 C CB 0.024 27.834 27.740 0.116 0.000 2.047 113 C HN 1.275 nan 8.230 nan 0.000 0.465 114 A N 3.880 126.871 122.820 0.285 0.000 2.386 114 A HA 0.769 5.063 4.320 -0.043 0.000 0.311 114 A C -0.411 177.221 177.584 0.081 0.000 1.068 114 A CA -0.239 51.920 52.037 0.204 0.000 0.743 114 A CB 1.527 20.617 19.000 0.151 0.000 1.258 114 A HN 1.153 nan 8.150 nan 0.000 0.429 115 S N 1.044 116.806 115.700 0.103 0.000 2.399 115 S HA 0.356 4.800 4.470 -0.043 0.000 0.301 115 S C 1.250 175.856 174.600 0.011 0.000 1.093 115 S CA 0.226 58.466 58.200 0.067 0.000 1.077 115 S CB 0.006 63.283 63.200 0.129 0.000 0.980 115 S HN 1.177 nan 8.310 nan 0.000 0.494 116 T N 1.767 116.237 114.554 -0.140 0.000 3.081 116 T HA 0.153 4.478 4.350 -0.043 0.000 0.255 116 T C 0.560 175.259 174.700 -0.001 0.000 1.113 116 T CA 0.096 62.053 62.100 -0.239 0.000 1.082 116 T CB -0.031 68.498 68.868 -0.564 0.000 0.939 116 T HN 0.516 nan 8.240 nan 0.000 0.506 117 Q N 1.543 121.352 119.800 0.014 0.000 2.271 117 Q HA 0.680 4.994 4.340 -0.043 0.000 0.258 117 Q C -0.781 175.253 176.000 0.058 0.000 0.936 117 Q CA -0.628 55.196 55.803 0.035 0.000 0.909 117 Q CB 1.470 30.227 28.738 0.031 0.000 1.253 117 Q HN 0.415 nan 8.270 nan 0.000 0.440 118 A N 2.694 125.544 122.820 0.050 0.000 2.363 118 A HA 0.493 4.787 4.320 -0.043 0.000 0.270 118 A C 0.213 177.826 177.584 0.048 0.000 1.121 118 A CA 0.172 52.242 52.037 0.055 0.000 0.800 118 A CB 0.288 19.312 19.000 0.040 0.000 1.052 118 A HN 0.957 nan 8.150 nan 0.000 0.493 119 S N 1.056 116.789 115.700 0.054 0.000 2.846 119 S HA 0.577 5.021 4.470 -0.043 0.000 0.249 119 S C 0.467 175.090 174.600 0.039 0.000 1.028 119 S CA 0.336 58.563 58.200 0.046 0.000 1.043 119 S CB -0.344 62.887 63.200 0.052 0.000 0.990 119 S HN 2.091 nan 8.310 nan 0.000 0.564 120 G N 1.607 110.431 108.800 0.039 0.000 2.340 120 G HA2 0.492 4.427 3.960 -0.043 0.000 0.299 120 G HA3 0.492 4.427 3.960 -0.043 0.000 0.299 120 G C -3.546 171.375 174.900 0.035 0.000 1.291 120 G CA -0.731 44.388 45.100 0.031 0.000 0.841 120 G HN 0.113 nan 8.290 nan 0.000 0.500 121 P HA 0.315 nan 4.420 nan 0.000 0.277 121 P C -0.970 176.357 177.300 0.045 0.000 1.240 121 P CA -0.238 62.881 63.100 0.031 0.000 0.798 121 P CB 0.871 32.585 31.700 0.023 0.000 0.979 122 D N 1.276 121.706 120.400 0.050 0.000 2.488 122 D HA 0.034 4.649 4.640 -0.043 0.000 0.238 122 D C 0.399 176.743 176.300 0.074 0.000 1.138 122 D CA 0.800 54.842 54.000 0.071 0.000 0.873 122 D CB 0.327 41.164 40.800 0.061 0.000 1.183 122 D HN 0.277 nan 8.370 nan 0.000 0.458 123 K N 1.544 122.011 120.400 0.110 0.000 2.484 123 K HA 0.229 4.523 4.320 -0.043 0.000 0.226 123 K C -0.555 176.144 176.600 0.166 0.000 1.031 123 K CA -0.536 55.823 56.287 0.121 0.000 1.026 123 K CB 0.231 32.794 32.500 0.105 0.000 1.412 123 K HN 0.437 nan 8.250 nan 0.000 0.492 124 S N 1.331 117.096 115.700 0.108 0.000 2.610 124 S HA 0.872 5.317 4.470 -0.043 0.000 0.273 124 S C 0.370 175.013 174.600 0.071 0.000 1.274 124 S CA 0.005 58.257 58.200 0.087 0.000 1.023 124 S CB 1.568 64.804 63.200 0.060 0.000 0.962 124 S HN 0.796 nan 8.310 nan 0.000 0.523 125 G N 0.642 109.464 108.800 0.037 0.000 2.357 125 G HA2 0.201 4.135 3.960 -0.043 0.000 0.643 125 G HA3 0.201 4.135 3.960 -0.043 0.000 0.643 125 G C -1.465 173.413 174.900 -0.037 0.000 1.358 125 G CA -0.905 44.201 45.100 0.010 0.000 0.986 125 G HN 0.711 nan 8.290 nan 0.000 0.620 126 I N 0.957 121.492 120.570 -0.058 0.000 2.359 126 I HA 0.535 4.680 4.170 -0.043 0.000 0.294 126 I C 0.428 176.496 176.117 -0.081 0.000 0.987 126 I CA -0.376 60.859 61.300 -0.107 0.000 1.225 126 I CB 1.100 39.035 38.000 -0.109 0.000 1.366 126 I HN 0.459 nan 8.210 nan 0.000 0.466 127 T N 5.636 120.117 114.554 -0.122 0.000 2.815 127 T HA 0.597 4.921 4.350 -0.043 0.000 0.289 127 T C 0.232 174.873 174.700 -0.099 0.000 1.000 127 T CA -0.484 61.575 62.100 -0.067 0.000 0.958 127 T CB 1.477 70.341 68.868 -0.008 0.000 0.944 127 T HN 0.703 nan 8.240 nan 0.000 0.442 128 A N 3.778 126.561 122.820 -0.062 0.000 2.371 128 A HA 0.723 5.017 4.320 -0.043 0.000 0.257 128 A C -0.265 177.304 177.584 -0.024 0.000 1.089 128 A CA -0.473 51.526 52.037 -0.063 0.000 0.794 128 A CB 0.120 19.097 19.000 -0.039 0.000 1.029 128 A HN 0.862 nan 8.150 nan 0.000 0.488 129 L N 2.307 123.517 121.223 -0.023 0.000 2.345 129 L HA 0.276 4.590 4.340 -0.043 0.000 0.274 129 L C -0.617 176.388 176.870 0.224 0.000 0.999 129 L CA -0.777 54.112 54.840 0.081 0.000 0.849 129 L CB 1.477 43.540 42.059 0.007 0.000 1.220 129 L HN 0.675 nan 8.230 nan 0.000 0.422 130 D N 2.489 122.998 120.400 0.182 0.000 2.371 130 D HA 0.088 4.702 4.640 -0.043 0.000 0.256 130 D C 1.240 177.642 176.300 0.169 0.000 1.193 130 D CA 0.060 54.155 54.000 0.159 0.000 0.881 130 D CB 1.202 42.055 40.800 0.089 0.000 1.143 130 D HN 0.384 nan 8.370 nan 0.000 0.473 131 R N 2.667 123.255 120.500 0.147 0.000 2.139 131 R HA -0.087 4.227 4.340 -0.043 0.000 0.243 131 R C 1.264 177.523 176.300 -0.069 0.000 1.145 131 R CA 0.959 57.009 56.100 -0.083 0.000 0.976 131 R CB -0.048 30.234 30.300 -0.029 0.000 0.866 131 R HN 0.509 nan 8.270 nan 0.000 0.449 132 L N 0.775 122.001 121.223 0.005 0.000 2.728 132 L HA 0.283 4.597 4.340 -0.043 0.000 0.235 132 L C 0.391 177.276 176.870 0.026 0.000 1.197 132 L CA -0.769 54.078 54.840 0.012 0.000 0.992 132 L CB 0.063 42.132 42.059 0.018 0.000 1.263 132 L HN 0.068 nan 8.230 nan 0.000 0.484 133 A N 0.944 123.785 122.820 0.036 0.000 2.561 133 A HA 0.197 4.491 4.320 -0.043 0.000 0.234 133 A C 0.237 177.849 177.584 0.046 0.000 1.055 133 A CA 0.026 52.094 52.037 0.051 0.000 0.756 133 A CB 0.043 19.087 19.000 0.073 0.000 0.986 133 A HN 0.317 nan 8.150 nan 0.000 0.505 134 L N 2.364 123.614 121.223 0.045 0.000 2.331 134 L HA 0.346 4.660 4.340 -0.043 0.000 0.278 134 L C -0.059 176.840 176.870 0.049 0.000 1.106 134 L CA -0.036 54.828 54.840 0.039 0.000 0.824 134 L CB 0.316 42.393 42.059 0.031 0.000 1.142 134 L HN 0.564 nan 8.230 nan 0.000 0.443 135 L N 2.328 123.577 121.223 0.044 0.000 2.322 135 L HA 0.701 5.015 4.340 -0.043 0.000 0.269 135 L C 0.133 177.023 176.870 0.033 0.000 1.012 135 L CA -0.658 54.213 54.840 0.052 0.000 0.815 135 L CB 2.149 44.237 42.059 0.048 0.000 1.295 135 L HN 0.616 nan 8.230 nan 0.000 0.438 136 T N -1.749 112.826 114.554 0.036 0.000 2.916 136 T HA 0.562 4.887 4.350 -0.043 0.000 0.292 136 T C -2.831 171.873 174.700 0.007 0.000 1.055 136 T CA -2.443 59.668 62.100 0.019 0.000 1.009 136 T CB 1.816 70.699 68.868 0.025 0.000 1.118 136 T HN 0.181 nan 8.240 nan 0.000 0.497 137 P HA 0.194 nan 4.420 nan 0.000 0.264 137 P C -0.369 176.923 177.300 -0.013 0.000 1.183 137 P CA 0.155 63.240 63.100 -0.025 0.000 0.763 137 P CB 0.373 32.058 31.700 -0.026 0.000 0.807 138 S N 0.716 116.402 115.700 -0.024 0.000 2.704 138 S HA 0.542 4.986 4.470 -0.043 0.000 0.296 138 S C -0.368 174.220 174.600 -0.020 0.000 1.138 138 S CA -0.868 57.333 58.200 0.002 0.000 0.875 138 S CB 1.267 64.503 63.200 0.060 0.000 1.151 138 S HN 0.246 nan 8.310 nan 0.000 0.500 139 S N 2.144 117.833 115.700 -0.019 0.000 2.510 139 S HA 0.470 4.915 4.470 -0.043 0.000 0.279 139 S C -2.167 172.389 174.600 -0.073 0.000 1.284 139 S CA -0.943 57.226 58.200 -0.051 0.000 1.059 139 S CB -0.479 62.685 63.200 -0.060 0.000 0.901 139 S HN 0.572 nan 8.310 nan 0.000 0.491 140 P HA 0.378 nan 4.420 nan 0.000 0.277 140 P C -2.604 174.572 177.300 -0.207 0.000 1.276 140 P CA -1.385 61.593 63.100 -0.205 0.000 0.788 140 P CB -0.714 30.856 31.700 -0.216 0.000 1.114 141 P HA 0.030 nan 4.420 nan 0.000 0.271 141 P C -0.319 176.896 177.300 -0.141 0.000 1.233 141 P CA 0.001 62.976 63.100 -0.208 0.000 0.789 141 P CB 0.043 31.610 31.700 -0.222 0.000 0.951 142 D N 1.479 121.817 120.400 -0.104 0.000 2.531 142 D HA -0.040 4.574 4.640 -0.043 0.000 0.239 142 D C -1.379 174.884 176.300 -0.061 0.000 1.144 142 D CA -1.192 52.763 54.000 -0.074 0.000 0.869 142 D CB 0.216 40.979 40.800 -0.061 0.000 1.160 142 D HN 0.118 nan 8.370 nan 0.000 0.484 143 P HA -0.160 nan 4.420 nan 0.000 0.217 143 P C 1.274 178.560 177.300 -0.023 0.000 1.148 143 P CA 1.310 64.387 63.100 -0.039 0.000 0.828 143 P CB 0.002 31.682 31.700 -0.034 0.000 0.783 144 S N -1.065 114.622 115.700 -0.022 0.000 2.474 144 S HA -0.049 4.395 4.470 -0.043 0.000 0.235 144 S C 1.050 175.647 174.600 -0.004 0.000 0.997 144 S CA 0.062 58.255 58.200 -0.013 0.000 0.949 144 S CB -1.278 61.913 63.200 -0.015 0.000 0.766 144 S HN 0.254 nan 8.310 nan 0.000 0.517 148 S N 2.717 118.480 115.700 0.104 0.000 2.655 148 S HA 0.558 5.002 4.470 -0.043 0.000 0.265 148 S C -2.404 172.241 174.600 0.076 0.000 1.240 148 S CA -0.811 57.448 58.200 0.098 0.000 0.986 148 S CB 0.054 63.342 63.200 0.145 0.000 0.985 148 S HN -0.072 nan 8.310 nan 0.000 0.562 149 P HA 0.219 nan 4.420 nan 0.000 0.269 149 P C -0.699 176.620 177.300 0.030 0.000 1.217 149 P CA -0.359 62.763 63.100 0.037 0.000 0.783 149 P CB 0.147 31.867 31.700 0.033 0.000 0.898 150 L N 3.313 124.530 121.223 -0.010 0.000 2.453 150 L HA 0.184 4.499 4.340 -0.043 0.000 0.272 150 L C -1.446 175.389 176.870 -0.060 0.000 1.182 150 L CA -1.268 53.536 54.840 -0.061 0.000 0.858 150 L CB -0.305 41.708 42.059 -0.077 0.000 1.120 150 L HN 0.381 nan 8.230 nan 0.000 0.474 151 P HA 0.154 nan 4.420 nan 0.000 0.279 151 P C -1.521 175.711 177.300 -0.113 0.000 1.276 151 P CA -0.721 62.328 63.100 -0.086 0.000 0.801 151 P CB 0.693 32.306 31.700 -0.146 0.000 1.127 152 Q N -0.264 119.486 119.800 -0.084 0.000 2.340 152 Q HA 0.431 4.745 4.340 -0.043 0.000 0.259 152 Q C -0.812 175.085 176.000 -0.171 0.000 0.964 152 Q CA -0.398 55.343 55.803 -0.102 0.000 0.900 152 Q CB 0.968 29.670 28.738 -0.060 0.000 1.228 152 Q HN 0.413 nan 8.270 nan 0.000 0.449 153 C N 2.412 121.585 119.300 -0.212 0.000 2.493 153 C HA 0.675 5.109 4.460 -0.043 0.000 0.326 153 C C 0.099 174.930 174.990 -0.266 0.000 1.200 153 C CA -0.811 57.992 59.018 -0.359 0.000 1.739 153 C CB 1.151 28.732 27.740 -0.265 0.000 2.300 153 C HN 0.837 nan 8.230 nan 0.000 0.500 154 R N 0.947 121.230 120.500 -0.361 0.000 2.808 154 R HA 0.811 5.126 4.340 -0.043 0.000 0.272 154 R C -0.845 175.406 176.300 -0.082 0.000 0.995 154 R CA -0.220 55.787 56.100 -0.156 0.000 0.917 154 R CB 2.270 32.514 30.300 -0.093 0.000 1.217 154 R HN 0.946 nan 8.270 nan 0.000 0.471 155 S N 0.458 116.205 115.700 0.078 0.000 2.625 155 S HA 0.511 4.955 4.470 -0.043 0.000 0.271 155 S C -1.467 173.254 174.600 0.202 0.000 1.161 155 S CA -0.966 57.377 58.200 0.237 0.000 0.820 155 S CB 2.147 65.542 63.200 0.324 0.000 1.137 155 S HN 0.560 nan 8.310 nan 0.000 0.470 156 N N 1.124 119.985 118.700 0.269 0.000 2.549 156 N HA 0.294 5.008 4.740 -0.043 0.000 0.290 156 N C -1.845 173.802 175.510 0.229 0.000 1.122 156 N CA -0.286 52.881 53.050 0.194 0.000 0.885 156 N CB 1.121 39.690 38.487 0.136 0.000 1.455 156 N HN 0.663 nan 8.380 nan 0.000 0.521 157 N N 4.706 123.536 118.700 0.217 0.000 2.549 157 N HA 0.106 4.821 4.740 -0.043 0.000 0.267 157 N C 1.322 176.907 175.510 0.124 0.000 1.182 157 N CA -0.025 53.142 53.050 0.195 0.000 1.019 157 N CB 0.725 39.316 38.487 0.173 0.000 1.380 157 N HN 0.599 nan 8.380 nan 0.000 0.505 158 L N 0.417 121.710 121.223 0.115 0.000 2.291 158 L HA 0.051 4.365 4.340 -0.043 0.000 0.214 158 L C 0.456 177.437 176.870 0.184 0.000 1.120 158 L CA 0.859 55.772 54.840 0.122 0.000 0.799 158 L CB -0.076 42.048 42.059 0.109 0.000 0.925 158 L HN 0.320 nan 8.230 nan 0.000 0.446 159 F N 0.280 120.240 119.950 0.017 0.000 2.562 159 F HA 0.376 4.877 4.527 -0.044 0.000 0.319 159 F C -0.695 175.132 175.800 0.045 0.000 1.154 159 F CA -0.729 57.283 58.000 0.022 0.000 0.931 159 F CB 1.301 40.303 39.000 0.004 0.000 1.198 159 F HN -0.177 nan 8.300 nan 0.000 0.444 160 E N 4.651 124.485 120.200 -0.611 0.000 2.141 160 E HA 0.150 4.475 4.350 -0.043 0.000 0.259 160 E C -1.364 174.780 176.600 -0.759 0.000 0.883 160 E CA -0.887 55.228 56.400 -0.475 0.000 0.744 160 E CB 1.362 30.941 29.700 -0.201 0.000 1.150 160 E HN 0.484 nan 8.360 nan 0.000 0.420 161 D N 1.306 121.304 120.400 -0.671 0.000 2.362 161 D HA 0.021 4.636 4.640 -0.043 0.000 0.242 161 D C 0.980 177.182 176.300 -0.164 0.000 1.132 161 D CA 0.230 53.981 54.000 -0.414 0.000 0.907 161 D CB 1.247 42.075 40.800 0.047 0.000 1.195 161 D HN 0.453 nan 8.370 nan 0.000 0.429 162 T N -0.592 113.915 114.554 -0.078 0.000 3.001 162 T HA 0.293 4.617 4.350 -0.043 0.000 0.251 162 T C 1.269 175.987 174.700 0.029 0.000 1.040 162 T CA 0.243 62.331 62.100 -0.020 0.000 0.985 162 T CB 0.319 69.176 68.868 -0.018 0.000 1.011 162 T HN 0.261 nan 8.240 nan 0.000 0.509 163 A N 1.382 124.244 122.820 0.069 0.000 2.275 163 A HA 0.655 4.949 4.320 -0.043 0.000 0.212 163 A C 1.117 178.761 177.584 0.099 0.000 1.201 163 A CA 0.248 52.338 52.037 0.089 0.000 0.843 163 A CB -0.288 18.782 19.000 0.117 0.000 0.873 163 A HN 0.775 nan 8.150 nan 0.000 0.492 164 S N -2.963 112.796 115.700 0.098 0.000 2.655 164 S HA 0.313 4.758 4.470 -0.043 0.000 0.266 164 S C 0.340 174.993 174.600 0.089 0.000 1.149 164 S CA 0.379 58.642 58.200 0.106 0.000 0.818 164 S CB 0.331 63.618 63.200 0.145 0.000 1.130 164 S HN 0.625 nan 8.310 nan 0.000 0.476 165 T N -0.423 114.190 114.554 0.098 0.000 3.169 165 T HA 0.324 4.648 4.350 -0.043 0.000 0.250 165 T C 0.616 175.383 174.700 0.111 0.000 1.111 165 T CA -0.231 61.920 62.100 0.085 0.000 1.010 165 T CB -0.887 68.028 68.868 0.079 0.000 0.984 165 T HN 0.514 nan 8.240 nan 0.000 0.537 166 L N 2.076 123.392 121.223 0.155 0.000 2.540 166 L HA 0.255 4.569 4.340 -0.043 0.000 0.276 166 L C 0.737 177.720 176.870 0.189 0.000 1.212 166 L CA 0.169 55.135 54.840 0.210 0.000 0.893 166 L CB 0.267 42.498 42.059 0.287 0.000 1.138 166 L HN 0.167 nan 8.230 nan 0.000 0.491 167 R N 4.830 125.463 120.500 0.221 0.000 2.480 167 R HA 0.683 4.998 4.340 -0.043 0.000 0.306 167 R C -1.087 175.410 176.300 0.329 0.000 0.958 167 R CA -0.679 55.565 56.100 0.240 0.000 0.861 167 R CB 2.055 32.491 30.300 0.227 0.000 1.171 167 R HN 0.510 nan 8.270 nan 0.000 0.445 168 I N 1.660 122.372 120.570 0.238 0.000 2.533 168 I HA 0.652 4.796 4.170 -0.043 0.000 0.290 168 I C 0.338 176.314 176.117 -0.236 0.000 1.056 168 I CA -0.471 60.830 61.300 0.001 0.000 1.057 168 I CB 2.335 40.415 38.000 0.135 0.000 1.240 168 I HN 0.841 nan 8.210 nan 0.000 0.423 169 G N 4.392 112.702 108.800 -0.816 0.000 2.450 169 G HA2 0.522 4.457 3.960 -0.043 0.000 0.273 169 G HA3 0.522 4.457 3.960 -0.043 0.000 0.273 169 G C -1.895 172.742 174.900 -0.440 0.000 1.221 169 G CA -0.381 44.419 45.100 -0.501 0.000 0.900 169 G HN 0.314 nan 8.290 nan 0.000 0.483 170 V N -0.002 119.924 119.914 0.020 0.000 2.604 170 V HA 0.775 4.870 4.120 -0.043 0.000 0.305 170 V C -1.227 175.186 176.094 0.531 0.000 1.043 170 V CA -0.358 62.074 62.300 0.220 0.000 0.888 170 V CB 1.858 33.724 31.823 0.072 0.000 0.995 170 V HN 0.870 nan 8.190 nan 0.000 0.429 171 W N 4.882 126.360 121.300 0.297 0.000 2.936 171 W HA 0.727 5.360 4.660 -0.046 0.000 0.338 171 W C -1.453 175.096 176.519 0.051 0.000 1.121 171 W CA -0.350 57.105 57.345 0.182 0.000 1.209 171 W CB 1.795 31.329 29.460 0.124 0.000 1.420 171 W HN 0.721 nan 8.180 nan 0.000 0.516 172 D N 2.619 122.738 120.400 -0.469 0.000 2.579 172 D HA 0.707 5.321 4.640 -0.043 0.000 0.257 172 D C -1.621 173.920 176.300 -1.265 0.000 1.176 172 D CA -0.621 52.931 54.000 -0.747 0.000 0.914 172 D CB 1.967 42.561 40.800 -0.343 0.000 1.431 172 D HN 0.272 nan 8.370 nan 0.000 0.454 173 S N -0.901 114.213 115.700 -0.978 0.000 2.537 173 S HA 0.593 5.037 4.470 -0.043 0.000 0.271 173 S C -0.723 173.776 174.600 -0.169 0.000 1.148 173 S CA -0.370 57.454 58.200 -0.628 0.000 0.868 173 S CB 0.856 63.642 63.200 -0.689 0.000 1.115 173 S HN 0.818 nan 8.310 nan 0.000 0.461 174 T N 1.957 116.517 114.554 0.009 0.000 2.726 174 T HA 0.548 4.872 4.350 -0.043 0.000 0.294 174 T C -2.746 172.087 174.700 0.222 0.000 1.013 174 T CA -1.211 60.972 62.100 0.139 0.000 0.996 174 T CB -0.155 68.770 68.868 0.094 0.000 1.016 174 T HN 0.379 nan 8.240 nan 0.000 0.529 175 P HA 0.326 nan 4.420 nan 0.000 0.271 175 P C -1.132 176.385 177.300 0.362 0.000 1.218 175 P CA -0.051 63.196 63.100 0.246 0.000 0.780 175 P CB -0.049 31.744 31.700 0.156 0.000 0.901 176 Y N -1.568 118.878 120.300 0.243 0.000 2.677 176 Y HA 0.679 5.210 4.550 -0.032 0.000 0.334 176 Y C -1.447 174.634 175.900 0.303 0.000 1.196 176 Y CA -1.313 56.908 58.100 0.202 0.000 1.059 176 Y CB 1.288 39.813 38.460 0.109 0.000 1.315 176 Y HN 0.371 nan 8.280 nan 0.000 0.455 177 E N 1.933 122.350 120.200 0.361 0.000 2.275 177 E HA 0.618 4.942 4.350 -0.043 0.000 0.270 177 E C -1.537 175.235 176.600 0.288 0.000 0.882 177 E CA -1.049 55.511 56.400 0.267 0.000 0.758 177 E CB 2.074 31.863 29.700 0.149 0.000 1.195 177 E HN 0.858 nan 8.360 nan 0.000 0.419 178 R N 3.513 124.177 120.500 0.273 0.000 2.888 178 R HA 0.575 4.890 4.340 -0.043 0.000 0.264 178 R C 0.200 176.584 176.300 0.140 0.000 1.045 178 R CA -0.942 55.277 56.100 0.198 0.000 0.962 178 R CB 0.684 31.113 30.300 0.216 0.000 1.210 178 R HN 0.514 nan 8.270 nan 0.000 0.479 179 I N -0.941 119.687 120.570 0.096 0.000 3.004 179 I HA 0.238 4.383 4.170 -0.043 0.000 0.287 179 I C 0.383 176.544 176.117 0.073 0.000 1.144 179 I CA -0.474 60.868 61.300 0.070 0.000 1.353 179 I CB 1.326 39.354 38.000 0.046 0.000 1.417 179 I HN 0.625 nan 8.210 nan 0.000 0.602 180 S N 3.049 118.782 115.700 0.055 0.000 2.537 180 S HA 0.274 4.719 4.470 -0.043 0.000 0.286 180 S C -0.217 174.408 174.600 0.042 0.000 1.299 180 S CA -0.330 57.900 58.200 0.049 0.000 1.067 180 S CB -0.163 63.055 63.200 0.030 0.000 0.864 180 S HN 0.600 nan 8.310 nan 0.000 0.494 181 R N 3.495 124.024 120.500 0.049 0.000 2.740 181 R HA 0.472 4.786 4.340 -0.043 0.000 0.273 181 R C -3.124 173.200 176.300 0.040 0.000 0.998 181 R CA -2.338 53.782 56.100 0.033 0.000 0.900 181 R CB 1.073 31.387 30.300 0.022 0.000 1.223 181 R HN 0.374 nan 8.270 nan 0.000 0.466 182 P HA 0.087 nan 4.420 nan 0.000 0.271 182 P C -0.407 176.913 177.300 0.033 0.000 1.220 182 P CA -0.158 62.954 63.100 0.021 0.000 0.768 182 P CB 0.224 31.924 31.700 0.000 0.000 0.848 183 H N 2.093 121.107 119.070 -0.094 0.000 2.964 183 H HA 0.010 4.543 4.556 -0.038 0.000 0.328 183 H C 1.385 176.629 175.328 -0.140 0.000 1.030 183 H CA 0.717 56.689 56.048 -0.126 0.000 1.445 183 H CB 0.690 30.348 29.762 -0.173 0.000 1.449 183 H HN 0.057 nan 8.280 nan 0.000 0.581 184 K N 3.579 123.797 120.400 -0.305 0.000 2.217 184 K HA 0.062 4.356 4.320 -0.043 0.000 0.202 184 K C 0.365 176.833 176.600 -0.220 0.000 1.051 184 K CA 1.298 57.449 56.287 -0.226 0.000 0.952 184 K CB -0.539 31.824 32.500 -0.228 0.000 0.736 184 K HN 0.606 nan 8.250 nan 0.000 0.453 185 I N -3.769 116.639 120.570 -0.270 0.000 3.264 185 I HA 0.444 4.588 4.170 -0.043 0.000 0.315 185 I C -0.414 175.601 176.117 -0.170 0.000 1.154 185 I CA -1.681 59.495 61.300 -0.208 0.000 0.962 185 I CB 0.810 38.732 38.000 -0.130 0.000 1.265 185 I HN -0.069 nan 8.210 nan 0.000 0.463 186 H N 1.504 120.576 119.070 0.004 0.000 2.683 186 H HA 0.521 5.051 4.556 -0.044 0.000 0.339 186 H C -0.826 174.461 175.328 -0.069 0.000 1.081 186 H CA 0.030 56.037 56.048 -0.069 0.000 1.432 186 H CB 1.204 31.046 29.762 0.133 0.000 1.462 186 H HN 0.708 nan 8.280 nan 0.000 0.557 187 E N 3.503 123.596 120.200 -0.178 0.000 2.274 187 E HA 0.279 4.603 4.350 -0.043 0.000 0.269 187 E C -1.310 175.218 176.600 -0.120 0.000 0.891 187 E CA -0.519 55.844 56.400 -0.061 0.000 0.784 187 E CB 1.892 31.603 29.700 0.019 0.000 1.225 187 E HN 0.454 nan 8.360 nan 0.000 0.412 191 L N 4.994 126.317 121.223 0.167 0.000 2.315 191 L HA 0.345 4.659 4.340 -0.043 0.000 0.283 191 L C 1.797 178.717 176.870 0.083 0.000 1.089 191 L CA -0.277 54.634 54.840 0.120 0.000 0.833 191 L CB 0.837 42.949 42.059 0.089 0.000 1.170 191 L HN 0.603 nan 8.230 nan 0.000 0.442 192 I N 1.424 122.009 120.570 0.024 0.000 2.400 192 I HA -0.022 4.122 4.170 -0.043 0.000 0.248 192 I C 0.701 176.838 176.117 0.033 0.000 1.109 192 I CA 1.033 62.319 61.300 -0.024 0.000 1.425 192 I CB 0.252 38.148 38.000 -0.173 0.000 1.094 192 I HN 0.670 nan 8.210 nan 0.000 0.425 193 E N -0.411 119.825 120.200 0.060 0.000 2.367 193 E HA 0.522 4.846 4.350 -0.043 0.000 0.273 193 E C -0.328 176.324 176.600 0.087 0.000 0.903 193 E CA -0.249 56.215 56.400 0.106 0.000 0.764 193 E CB 2.416 32.252 29.700 0.226 0.000 1.252 193 E HN 0.192 nan 8.360 nan 0.000 0.446 194 G N 1.665 110.521 108.800 0.094 0.000 2.681 194 G HA2 -0.201 3.734 3.960 -0.043 0.000 0.220 194 G HA3 -0.201 3.734 3.960 -0.043 0.000 0.220 194 G C -0.825 174.088 174.900 0.022 0.000 1.353 194 G CA -0.117 45.024 45.100 0.069 0.000 0.872 194 G HN 0.708 nan 8.290 nan 0.000 0.557 195 R N -2.304 118.184 120.500 -0.020 0.000 2.692 195 R HA 0.798 5.113 4.340 -0.043 0.000 0.269 195 R C -1.737 174.448 176.300 -0.192 0.000 1.030 195 R CA -0.621 55.431 56.100 -0.080 0.000 0.882 195 R CB 1.889 32.152 30.300 -0.061 0.000 1.250 195 R HN 1.717 nan 8.270 nan 0.000 0.465 196 V N 1.299 121.034 119.914 -0.298 0.000 2.888 196 V HA 0.514 4.609 4.120 -0.043 0.000 0.309 196 V C -1.342 174.490 176.094 -0.437 0.000 1.114 196 V CA -0.739 61.225 62.300 -0.561 0.000 0.940 196 V CB 2.513 33.688 31.823 -1.080 0.000 1.021 196 V HN 0.626 nan 8.190 nan 0.000 0.426 197 V N 7.317 126.965 119.914 -0.444 0.000 2.370 197 V HA 0.478 4.572 4.120 -0.043 0.000 0.279 197 V C -0.139 175.771 176.094 -0.306 0.000 1.029 197 V CA -0.425 61.699 62.300 -0.294 0.000 0.870 197 V CB 1.331 33.033 31.823 -0.201 0.000 0.984 197 V HN 0.672 nan 8.190 nan 0.000 0.451 198 L N 4.590 125.680 121.223 -0.222 0.000 2.276 198 L HA 0.482 4.797 4.340 -0.043 0.000 0.286 198 L C 0.220 177.030 176.870 -0.099 0.000 1.024 198 L CA -0.045 54.702 54.840 -0.154 0.000 0.826 198 L CB 1.467 43.439 42.059 -0.145 0.000 1.211 198 L HN 0.568 nan 8.230 nan 0.000 0.422 199 S N 4.638 120.298 115.700 -0.067 0.000 2.480 199 S HA 0.653 5.097 4.470 -0.043 0.000 0.286 199 S C -0.063 174.517 174.600 -0.034 0.000 1.180 199 S CA -0.618 57.554 58.200 -0.046 0.000 1.075 199 S CB 1.313 64.495 63.200 -0.031 0.000 0.996 199 S HN 0.356 nan 8.310 nan 0.000 0.487 200 L N 1.657 122.860 121.223 -0.034 0.000 2.332 200 L HA 0.541 4.856 4.340 -0.043 0.000 0.269 200 L C 1.977 178.835 176.870 -0.021 0.000 1.016 200 L CA -0.815 54.005 54.840 -0.033 0.000 0.809 200 L CB 0.307 42.342 42.059 -0.040 0.000 1.280 200 L HN 0.769 nan 8.230 nan 0.000 0.447 201 E N 1.368 121.556 120.200 -0.019 0.000 2.114 201 E HA -0.275 4.049 4.350 -0.043 0.000 0.199 201 E C 1.302 177.897 176.600 -0.009 0.000 1.008 201 E CA 2.068 58.462 56.400 -0.010 0.000 0.810 201 E CB -1.077 28.618 29.700 -0.008 0.000 0.739 201 E HN 0.861 nan 8.360 nan 0.000 0.456 202 N N -0.328 118.366 118.700 -0.011 0.000 2.515 202 N HA 0.212 4.926 4.740 -0.043 0.000 0.191 202 N C 1.445 176.949 175.510 -0.011 0.000 1.182 202 N CA 1.134 54.178 53.050 -0.010 0.000 0.879 202 N CB 0.149 38.630 38.487 -0.011 0.000 0.984 202 N HN 0.970 nan 8.380 nan 0.000 0.453 203 G N -0.697 108.096 108.800 -0.013 0.000 2.143 203 G HA2 -0.304 3.631 3.960 -0.043 0.000 0.249 203 G HA3 -0.304 3.631 3.960 -0.043 0.000 0.249 203 G C 0.116 175.006 174.900 -0.017 0.000 0.981 203 G CA 0.587 45.679 45.100 -0.013 0.000 0.665 203 G HN 0.870 nan 8.290 nan 0.000 0.528 204 S N -1.235 114.453 115.700 -0.021 0.000 2.713 204 S HA 0.828 5.273 4.470 -0.043 0.000 0.277 204 S C 0.063 174.643 174.600 -0.033 0.000 1.168 204 S CA 0.313 58.498 58.200 -0.025 0.000 0.994 204 S CB 2.272 65.457 63.200 -0.025 0.000 1.054 204 S HN 1.202 nan 8.310 nan 0.000 0.555 205 S N 0.149 115.826 115.700 -0.038 0.000 2.538 205 S HA 0.625 5.069 4.470 -0.043 0.000 0.288 205 S C -1.575 172.991 174.600 -0.056 0.000 1.108 205 S CA -0.758 57.411 58.200 -0.050 0.000 0.971 205 S CB 0.807 63.977 63.200 -0.049 0.000 1.041 205 S HN 0.665 nan 8.310 nan 0.000 0.483 206 L N 4.415 125.595 121.223 -0.072 0.000 2.325 206 L HA 0.535 4.849 4.340 -0.043 0.000 0.281 206 L C -0.341 176.471 176.870 -0.097 0.000 1.004 206 L CA -0.092 54.703 54.840 -0.075 0.000 0.823 206 L CB 1.298 43.312 42.059 -0.075 0.000 1.236 206 L HN 0.709 nan 8.230 nan 0.000 0.415 207 T N 4.411 118.916 114.554 -0.083 0.000 2.728 207 T HA 0.389 4.713 4.350 -0.043 0.000 0.296 207 T C 0.125 174.775 174.700 -0.083 0.000 0.940 207 T CA -0.251 61.792 62.100 -0.096 0.000 1.013 207 T CB 0.945 69.770 68.868 -0.073 0.000 0.912 207 T HN 0.306 nan 8.240 nan 0.000 0.484 208 V N 6.138 125.985 119.914 -0.111 0.000 2.348 208 V HA 0.313 4.408 4.120 -0.043 0.000 0.270 208 V C 0.441 176.498 176.094 -0.061 0.000 1.037 208 V CA -1.009 61.245 62.300 -0.077 0.000 0.872 208 V CB 0.553 32.318 31.823 -0.096 0.000 1.002 208 V HN 0.763 nan 8.190 nan 0.000 0.464 209 N N 2.148 120.837 118.700 -0.018 0.000 2.476 209 N HA 0.344 5.059 4.740 -0.043 0.000 0.276 209 N C 0.153 175.681 175.510 0.030 0.000 1.204 209 N CA -0.484 52.565 53.050 -0.001 0.000 0.974 209 N CB 1.148 39.639 38.487 0.007 0.000 1.204 209 N HN 0.540 nan 8.380 nan 0.000 0.543 210 T N 0.374 114.950 114.554 0.035 0.000 2.871 210 T HA 0.252 4.576 4.350 -0.043 0.000 0.296 210 T C 1.295 176.039 174.700 0.073 0.000 0.998 210 T CA 1.009 63.142 62.100 0.054 0.000 1.162 210 T CB 0.066 68.963 68.868 0.050 0.000 0.947 210 T HN 0.756 nan 8.240 nan 0.000 0.536 211 G N 3.056 111.911 108.800 0.093 0.000 2.176 211 G HA2 -0.199 3.735 3.960 -0.043 0.000 0.253 211 G HA3 -0.199 3.735 3.960 -0.043 0.000 0.253 211 G C -0.206 174.815 174.900 0.201 0.000 0.979 211 G CA -0.239 44.931 45.100 0.117 0.000 0.641 211 G HN 0.685 nan 8.290 nan 0.000 0.530 212 D N 0.746 121.251 120.400 0.176 0.000 2.283 212 D HA 0.607 5.221 4.640 -0.043 0.000 0.248 212 D C 0.270 176.708 176.300 0.229 0.000 1.072 212 D CA 0.392 54.511 54.000 0.198 0.000 0.929 212 D CB 1.291 42.147 40.800 0.094 0.000 1.182 212 D HN 0.052 nan 8.370 nan 0.000 0.433 213 T N 0.555 115.251 114.554 0.236 0.000 2.807 213 T HA 0.493 4.817 4.350 -0.043 0.000 0.279 213 T C -0.579 174.190 174.700 0.116 0.000 0.993 213 T CA -0.613 61.616 62.100 0.214 0.000 0.970 213 T CB 1.634 70.695 68.868 0.322 0.000 0.950 213 T HN 0.093 nan 8.240 nan 0.000 0.441 214 V N 4.023 123.998 119.914 0.102 0.000 2.823 214 V HA 0.818 4.913 4.120 -0.043 0.000 0.312 214 V C -1.773 174.379 176.094 0.097 0.000 1.072 214 V CA -1.077 61.259 62.300 0.061 0.000 0.937 214 V CB 1.970 33.792 31.823 -0.001 0.000 1.013 214 V HN 0.828 nan 8.190 nan 0.000 0.430 215 F N 5.376 125.271 119.950 -0.091 0.000 2.493 215 F HA 0.743 5.244 4.527 -0.043 0.000 0.329 215 F C -0.702 174.981 175.800 -0.195 0.000 1.126 215 F CA -0.565 57.354 58.000 -0.134 0.000 0.937 215 F CB 1.928 40.826 39.000 -0.169 0.000 1.146 215 F HN 0.296 nan 8.300 nan 0.000 0.442 216 V N 6.634 125.970 119.914 -0.964 0.000 2.334 216 V HA 0.622 4.717 4.120 -0.043 0.000 0.281 216 V C 0.309 175.742 176.094 -1.101 0.000 1.016 216 V CA -0.797 60.991 62.300 -0.854 0.000 0.832 216 V CB 0.733 32.052 31.823 -0.841 0.000 0.999 216 V HN 0.996 nan 8.190 nan 0.000 0.439 217 A N 3.947 126.265 122.820 -0.838 0.000 2.445 217 A HA 0.346 4.640 4.320 -0.043 0.000 0.242 217 A C 0.393 177.819 177.584 -0.264 0.000 1.075 217 A CA -0.113 51.594 52.037 -0.550 0.000 0.777 217 A CB 0.191 18.900 19.000 -0.486 0.000 1.013 217 A HN 0.898 nan 8.150 nan 0.000 0.493 218 Q N 0.538 120.162 119.800 -0.294 0.000 2.283 218 Q HA 0.320 4.634 4.340 -0.043 0.000 0.301 218 Q C 1.215 177.147 176.000 -0.113 0.000 1.063 218 Q CA 1.463 57.059 55.803 -0.345 0.000 0.952 218 Q CB 0.015 28.303 28.738 -0.751 0.000 1.166 218 Q HN 1.801 nan 8.270 nan 0.000 0.381 219 G N 2.209 110.973 108.800 -0.061 0.000 2.217 219 G HA2 -0.311 3.624 3.960 -0.043 0.000 0.246 219 G HA3 -0.311 3.624 3.960 -0.043 0.000 0.246 219 G C 0.129 175.026 174.900 -0.005 0.000 0.990 219 G CA -0.041 45.050 45.100 -0.016 0.000 0.627 219 G HN 1.061 nan 8.290 nan 0.000 0.522 220 A N 1.465 124.268 122.820 -0.029 0.000 2.491 220 A HA 0.609 4.904 4.320 -0.043 0.000 0.261 220 A C -1.759 175.807 177.584 -0.030 0.000 1.101 220 A CA -0.552 51.456 52.037 -0.048 0.000 0.772 220 A CB 0.188 19.111 19.000 -0.128 0.000 1.043 220 A HN 0.186 nan 8.150 nan 0.000 0.501 221 P HA 0.344 nan 4.420 nan 0.000 0.271 221 P C -0.520 176.769 177.300 -0.018 0.000 1.220 221 P CA 0.009 63.107 63.100 -0.004 0.000 0.768 221 P CB 0.332 32.031 31.700 -0.001 0.000 0.848 222 C N 1.262 120.566 119.300 0.005 0.000 3.283 222 C HA 0.624 5.058 4.460 -0.043 0.000 0.359 222 C C -1.049 173.975 174.990 0.056 0.000 1.160 222 C CA -1.164 57.855 59.018 0.001 0.000 1.232 222 C CB 0.943 28.650 27.740 -0.055 0.000 1.571 222 C HN 0.578 nan 8.230 nan 0.000 0.522 223 K N 2.077 122.506 120.400 0.048 0.000 2.159 223 K HA 0.550 4.845 4.320 -0.043 0.000 0.266 223 K C -0.895 175.777 176.600 0.120 0.000 0.975 223 K CA -0.295 56.045 56.287 0.088 0.000 0.865 223 K CB 1.111 33.641 32.500 0.050 0.000 1.087 223 K HN 0.874 nan 8.250 nan 0.000 0.446 224 W N 4.798 126.080 121.300 -0.031 0.000 2.429 224 W HA 0.373 5.022 4.660 -0.018 0.000 0.314 224 W C -1.534 174.907 176.519 -0.131 0.000 1.062 224 W CA -0.347 56.943 57.345 -0.092 0.000 1.211 224 W CB 1.510 30.912 29.460 -0.095 0.000 1.305 224 W HN 0.549 nan 8.180 nan 0.000 0.476 225 T N 4.157 118.514 114.554 -0.328 0.000 2.890 225 T HA 0.294 4.619 4.350 -0.043 0.000 0.295 225 T C -0.509 173.904 174.700 -0.478 0.000 0.993 225 T CA -0.465 61.496 62.100 -0.231 0.000 0.979 225 T CB 1.252 70.047 68.868 -0.122 0.000 0.967 225 T HN 0.325 nan 8.240 nan 0.000 0.441 226 S N 0.816 116.343 115.700 -0.288 0.000 2.500 226 S HA 0.581 5.026 4.470 -0.043 0.000 0.301 226 S C 0.840 175.428 174.600 -0.020 0.000 1.092 226 S CA -0.708 57.380 58.200 -0.186 0.000 1.030 226 S CB 1.632 64.802 63.200 -0.050 0.000 1.031 226 S HN 0.717 nan 8.310 nan 0.000 0.483 227 T N -0.785 113.757 114.554 -0.020 0.000 3.054 227 T HA 0.520 4.844 4.350 -0.043 0.000 0.255 227 T C 0.731 175.461 174.700 0.050 0.000 1.035 227 T CA 0.184 62.297 62.100 0.022 0.000 0.941 227 T CB -0.066 68.803 68.868 0.002 0.000 1.026 227 T HN 1.065 nan 8.240 nan 0.000 0.533 228 G N -0.112 108.727 108.800 0.065 0.000 2.725 228 G HA2 0.499 4.433 3.960 -0.043 0.000 0.288 228 G HA3 0.499 4.433 3.960 -0.043 0.000 0.288 228 G C -1.626 173.372 174.900 0.163 0.000 1.399 228 G CA -1.232 43.933 45.100 0.107 0.000 0.859 228 G HN 0.234 nan 8.290 nan 0.000 0.479 229 Y N 0.169 120.498 120.300 0.049 0.000 2.805 229 Y HA 0.350 4.875 4.550 -0.041 0.000 0.337 229 Y C -0.098 175.850 175.900 0.079 0.000 1.252 229 Y CA 0.558 58.688 58.100 0.050 0.000 1.515 229 Y CB 0.557 39.026 38.460 0.016 0.000 1.305 229 Y HN 0.243 nan 8.280 nan 0.000 0.600 230 V N 7.679 127.321 119.914 -0.453 0.000 2.656 230 V HA 0.533 4.627 4.120 -0.043 0.000 0.307 230 V C -0.680 175.064 176.094 -0.584 0.000 1.051 230 V CA -1.112 61.026 62.300 -0.271 0.000 0.893 230 V CB 1.912 33.860 31.823 0.208 0.000 0.999 230 V HN 0.785 nan 8.190 nan 0.000 0.426 231 R N 3.999 124.338 120.500 -0.268 0.000 2.621 231 R HA 0.723 5.037 4.340 -0.043 0.000 0.292 231 R C -1.200 175.156 176.300 0.094 0.000 0.969 231 R CA -0.671 55.368 56.100 -0.102 0.000 0.887 231 R CB 1.877 32.142 30.300 -0.058 0.000 1.180 231 R HN 0.889 nan 8.270 nan 0.000 0.450 232 K N 2.892 123.424 120.400 0.219 0.000 2.508 232 K HA 0.327 4.622 4.320 -0.043 0.000 0.260 232 K C -1.429 175.280 176.600 0.181 0.000 0.949 232 K CA -0.798 55.615 56.287 0.209 0.000 0.834 232 K CB 1.307 34.002 32.500 0.325 0.000 1.365 232 K HN 0.127 nan 8.250 nan 0.000 0.437 233 F N 2.027 122.084 119.950 0.179 0.000 2.429 233 F HA 0.278 4.778 4.527 -0.045 0.000 0.348 233 F C 0.009 175.908 175.800 0.165 0.000 1.109 233 F CA 0.294 58.353 58.000 0.099 0.000 1.232 233 F CB 0.478 39.503 39.000 0.041 0.000 1.157 233 F HN 0.497 nan 8.300 nan 0.000 0.564 234 Y N 0.042 120.525 120.300 0.305 0.000 2.553 234 Y HA 0.852 5.376 4.550 -0.044 0.000 0.347 234 Y C -1.329 174.670 175.900 0.164 0.000 1.019 234 Y CA -2.183 56.020 58.100 0.172 0.000 1.032 234 Y CB 1.208 39.706 38.460 0.064 0.000 1.284 234 Y HN 0.681 nan 8.280 nan 0.000 0.466 235 A N 2.566 125.573 122.820 0.312 0.000 2.335 235 A HA 0.778 5.072 4.320 -0.043 0.000 0.304 235 A C -1.188 176.587 177.584 0.319 0.000 1.118 235 A CA -0.412 51.796 52.037 0.285 0.000 0.757 235 A CB 0.693 19.818 19.000 0.208 0.000 1.188 235 A HN 1.557 nan 8.150 nan 0.000 0.460 236 V N 0.598 120.708 119.914 0.326 0.000 2.823 236 V HA 0.913 5.007 4.120 -0.043 0.000 0.312 236 V C 0.197 176.406 176.094 0.191 0.000 1.072 236 V CA -0.085 62.339 62.300 0.206 0.000 0.937 236 V CB 1.121 32.996 31.823 0.086 0.000 1.013 236 V HN 1.128 nan 8.190 nan 0.000 0.430 237 T N 0.000 114.660 114.554 0.177 0.000 3.816 237 T HA 0.000 4.324 4.350 -0.043 0.000 0.228 237 T CA 0.000 62.199 62.100 0.165 0.000 1.349 237 T CB 0.000 69.017 68.868 0.248 0.000 0.612 237 T HN 0.000 nan 8.240 nan 0.000 0.658