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 3ijh_1_C DATA FIRST_RESID 2 DATA SEQUENCE IVMTQSPSSL AVSAGEKVTM ScKSSRTRKN YLAWYQQKPG QSPKLLIYWA DATA SEQUENCE STRESGVPDR FTGSGSGTDF TLTISSVQAE DLAVYYcKQS NNLRTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRN E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.123 176.117 0.009 0.000 1.063 2 I CA 0.000 61.304 61.300 0.006 0.000 1.566 2 I CB 0.000 38.000 38.000 0.000 0.000 1.214 3 V N 6.124 126.050 119.914 0.020 0.000 2.498 3 V HA 0.454 4.574 4.120 0.001 0.000 0.279 3 V C 0.223 176.336 176.094 0.033 0.000 1.048 3 V CA -0.216 62.100 62.300 0.028 0.000 0.967 3 V CB 1.406 33.249 31.823 0.032 0.000 0.988 3 V HN 0.491 nan 8.190 nan 0.000 0.473 4 M N 3.965 123.587 119.600 0.036 0.000 2.364 4 M HA 0.475 4.955 4.480 0.001 0.000 0.334 4 M C -0.282 176.057 176.300 0.065 0.000 1.107 4 M CA -0.157 55.166 55.300 0.039 0.000 0.988 4 M CB 1.439 34.048 32.600 0.014 0.000 1.673 4 M HN 0.679 nan 8.290 nan 0.000 0.441 5 T N 3.001 117.601 114.554 0.076 0.000 2.921 5 T HA 0.596 4.946 4.350 0.001 0.000 0.297 5 T C -1.137 173.630 174.700 0.113 0.000 1.013 5 T CA -0.430 61.724 62.100 0.090 0.000 0.990 5 T CB 1.557 70.472 68.868 0.080 0.000 1.023 5 T HN 0.713 nan 8.240 nan 0.000 0.447 6 Q N 1.738 121.613 119.800 0.125 0.000 2.348 6 Q HA 0.740 5.081 4.340 0.001 0.000 0.271 6 Q C -1.238 174.843 176.000 0.134 0.000 1.067 6 Q CA -0.997 54.901 55.803 0.159 0.000 0.839 6 Q CB 2.368 31.217 28.738 0.186 0.000 1.354 6 Q HN 0.631 nan 8.270 nan 0.000 0.447 7 S N 1.287 117.074 115.700 0.144 0.000 2.533 7 S HA 0.588 5.059 4.470 0.001 0.000 0.271 7 S C -2.762 171.894 174.600 0.094 0.000 1.143 7 S CA -1.189 57.073 58.200 0.103 0.000 0.891 7 S CB 1.599 64.851 63.200 0.088 0.000 1.105 7 S HN 0.391 nan 8.310 nan 0.000 0.468 8 P HA 0.254 nan 4.420 nan 0.000 0.279 8 P C 0.791 178.127 177.300 0.060 0.000 1.282 8 P CA -0.346 62.787 63.100 0.055 0.000 0.788 8 P CB 0.755 32.478 31.700 0.038 0.000 1.139 9 S N -0.872 114.858 115.700 0.050 0.000 2.406 9 S HA -0.002 4.469 4.470 0.001 0.000 0.228 9 S C 0.901 175.526 174.600 0.041 0.000 1.020 9 S CA 1.029 59.257 58.200 0.047 0.000 0.965 9 S CB -0.766 62.457 63.200 0.039 0.000 0.798 9 S HN 0.809 nan 8.310 nan 0.000 0.488 10 S N 0.264 115.987 115.700 0.038 0.000 2.588 10 S HA 0.720 5.191 4.470 0.001 0.000 0.269 10 S C -1.200 173.422 174.600 0.037 0.000 1.157 10 S CA -0.653 57.571 58.200 0.041 0.000 0.824 10 S CB 1.278 64.500 63.200 0.036 0.000 1.126 10 S HN 1.207 nan 8.310 nan 0.000 0.464 11 L N -1.240 120.010 121.223 0.044 0.000 2.794 11 L HA 0.992 5.332 4.340 0.001 0.000 0.261 11 L C -1.358 175.544 176.870 0.053 0.000 0.989 11 L CA -1.175 53.687 54.840 0.038 0.000 0.900 11 L CB 1.166 43.237 42.059 0.021 0.000 1.473 11 L HN 1.196 nan 8.230 nan 0.000 0.414 12 A N 1.756 124.609 122.820 0.056 0.000 2.356 12 A HA 0.886 5.206 4.320 0.001 0.000 0.310 12 A C -0.756 176.858 177.584 0.050 0.000 1.075 12 A CA -0.152 51.931 52.037 0.077 0.000 0.746 12 A CB 1.893 20.973 19.000 0.133 0.000 1.221 12 A HN 1.770 nan 8.150 nan 0.000 0.443 13 V N 0.439 120.371 119.914 0.030 0.000 3.007 13 V HA 0.846 4.966 4.120 0.001 0.000 0.311 13 V C -0.186 175.901 176.094 -0.011 0.000 1.120 13 V CA -0.512 61.790 62.300 0.004 0.000 0.980 13 V CB 1.831 33.641 31.823 -0.022 0.000 1.033 13 V HN 0.900 nan 8.190 nan 0.000 0.429 14 S N 2.528 118.214 115.700 -0.023 0.000 2.592 14 S HA 0.718 5.188 4.470 0.001 0.000 0.271 14 S C 0.555 175.124 174.600 -0.051 0.000 1.326 14 S CA 0.056 58.229 58.200 -0.045 0.000 1.024 14 S CB 1.276 64.452 63.200 -0.041 0.000 0.921 14 S HN 1.738 nan 8.310 nan 0.000 0.527 15 A N 1.157 123.941 122.820 -0.060 0.000 2.561 15 A HA 0.469 4.790 4.320 0.001 0.000 0.234 15 A C 1.556 179.107 177.584 -0.056 0.000 1.055 15 A CA 0.368 52.370 52.037 -0.058 0.000 0.756 15 A CB -1.097 17.869 19.000 -0.058 0.000 0.986 15 A HN 1.856 nan 8.150 nan 0.000 0.505 16 G N 1.289 110.051 108.800 -0.063 0.000 2.241 16 G HA2 -0.205 3.755 3.960 0.001 0.000 0.244 16 G HA3 -0.205 3.755 3.960 0.001 0.000 0.244 16 G C 0.134 174.995 174.900 -0.065 0.000 0.998 16 G CA 0.521 45.585 45.100 -0.061 0.000 0.621 16 G HN 0.883 nan 8.290 nan 0.000 0.519 17 E N 0.611 120.772 120.200 -0.065 0.000 2.318 17 E HA 0.494 4.844 4.350 0.001 0.000 0.265 17 E C 0.317 176.866 176.600 -0.085 0.000 1.069 17 E CA -0.592 55.769 56.400 -0.064 0.000 0.893 17 E CB 1.100 30.770 29.700 -0.050 0.000 1.076 17 E HN 0.281 nan 8.360 nan 0.000 0.414 18 K N 0.981 121.331 120.400 -0.083 0.000 2.202 18 K HA 0.372 4.693 4.320 0.001 0.000 0.264 18 K C -1.138 175.399 176.600 -0.105 0.000 1.010 18 K CA -0.369 55.856 56.287 -0.103 0.000 0.940 18 K CB 1.101 33.548 32.500 -0.088 0.000 0.983 18 K HN 0.215 nan 8.250 nan 0.000 0.475 19 V N 1.877 121.709 119.914 -0.137 0.000 2.971 19 V HA 0.445 4.566 4.120 0.001 0.000 0.309 19 V C -1.477 174.520 176.094 -0.162 0.000 1.130 19 V CA -0.358 61.861 62.300 -0.136 0.000 0.964 19 V CB 2.647 34.381 31.823 -0.148 0.000 1.029 19 V HN 0.944 nan 8.190 nan 0.000 0.427 20 T N 6.977 121.451 114.554 -0.134 0.000 2.916 20 T HA 0.713 5.063 4.350 0.001 0.000 0.298 20 T C -0.862 173.772 174.700 -0.111 0.000 1.031 20 T CA -0.396 61.624 62.100 -0.133 0.000 0.993 20 T CB 1.434 70.252 68.868 -0.084 0.000 1.045 20 T HN 0.643 nan 8.240 nan 0.000 0.454 21 M N 1.506 121.026 119.600 -0.133 0.000 2.572 21 M HA 0.590 5.071 4.480 0.001 0.000 0.299 21 M C -0.563 175.786 176.300 0.081 0.000 1.205 21 M CA -0.866 54.412 55.300 -0.036 0.000 0.876 21 M CB 2.561 35.126 32.600 -0.058 0.000 1.728 21 M HN 0.363 nan 8.290 nan 0.000 0.458 22 S N 0.722 116.533 115.700 0.185 0.000 2.549 22 S HA 0.664 5.134 4.470 0.001 0.000 0.297 22 S C -1.259 173.580 174.600 0.397 0.000 1.115 22 S CA -0.752 57.608 58.200 0.267 0.000 1.059 22 S CB 1.758 65.057 63.200 0.165 0.000 1.046 22 S HN 0.815 nan 8.310 nan 0.000 0.506 23 c N 3.573 122.438 118.600 0.442 0.000 2.481 23 c HA 0.712 5.283 4.570 0.001 0.000 0.324 23 c C -0.766 173.497 174.090 0.288 0.000 1.170 23 c CA -0.677 55.832 56.329 0.300 0.000 1.361 23 c CB 0.173 42.733 42.510 0.084 0.000 1.977 23 c HN 1.002 nan 8.230 nan 0.000 0.459 24 K N 3.668 124.185 120.400 0.195 0.000 2.316 24 K HA 0.742 5.063 4.320 0.001 0.000 0.251 24 K C -0.327 176.359 176.600 0.143 0.000 0.934 24 K CA -0.095 56.304 56.287 0.186 0.000 0.802 24 K CB 1.726 34.302 32.500 0.127 0.000 1.171 24 K HN 0.874 nan 8.250 nan 0.000 0.426 25 S N 0.843 116.641 115.700 0.164 0.000 2.537 25 S HA 0.173 4.643 4.470 0.001 0.000 0.301 25 S C 0.732 175.383 174.600 0.085 0.000 1.092 25 S CA -0.581 57.684 58.200 0.108 0.000 1.048 25 S CB 1.640 64.914 63.200 0.123 0.000 1.053 25 S HN 0.657 nan 8.310 nan 0.000 0.501 26 S N 1.288 117.022 115.700 0.057 0.000 2.522 26 S HA 0.002 4.472 4.470 0.001 0.000 0.227 26 S C 1.368 175.992 174.600 0.040 0.000 0.986 26 S CA 0.548 58.775 58.200 0.044 0.000 0.929 26 S CB -0.776 62.444 63.200 0.034 0.000 0.769 26 S HN 1.118 nan 8.310 nan 0.000 0.529 27 R N 0.032 120.491 120.500 -0.068 0.000 2.198 27 R HA -0.268 4.073 4.340 0.001 0.000 0.155 27 R C 1.334 177.611 176.300 -0.038 0.000 0.877 27 R CA 2.375 58.453 56.100 -0.037 0.000 1.870 27 R CB -2.722 27.570 30.300 -0.012 0.000 0.812 27 R HN 0.649 nan 8.270 nan 0.000 0.662 28 T N -1.993 112.531 114.554 -0.050 0.000 3.044 28 T HA 0.298 4.649 4.350 0.001 0.000 0.250 28 T C 0.765 175.403 174.700 -0.104 0.000 1.081 28 T CA 0.573 62.636 62.100 -0.061 0.000 1.040 28 T CB 0.011 68.873 68.868 -0.010 0.000 0.962 28 T HN 0.547 nan 8.240 nan 0.000 0.506 29 R N 0.614 121.055 120.500 -0.099 0.000 3.770 29 R HA -0.117 4.223 4.340 0.001 0.000 0.305 29 R C -0.817 175.427 176.300 -0.093 0.000 1.184 29 R CA 0.767 56.814 56.100 -0.089 0.000 0.823 29 R CB -1.853 28.405 30.300 -0.071 0.000 1.285 29 R HN 0.522 nan 8.270 nan 0.000 0.499 30 K N 0.608 120.942 120.400 -0.110 0.000 2.259 30 K HA 0.325 4.646 4.320 0.001 0.000 0.249 30 K C -0.456 176.177 176.600 0.056 0.000 0.942 30 K CA -0.971 55.284 56.287 -0.053 0.000 0.816 30 K CB 1.226 33.585 32.500 -0.235 0.000 1.155 30 K HN -0.003 nan 8.250 nan 0.000 0.428 31 N N 1.640 120.460 118.700 0.199 0.000 2.408 31 N HA 0.084 4.825 4.740 0.001 0.000 0.257 31 N C -1.001 174.773 175.510 0.439 0.000 1.064 31 N CA -0.251 52.962 53.050 0.271 0.000 0.952 31 N CB 0.314 39.050 38.487 0.416 0.000 1.093 31 N HN 0.451 nan 8.380 nan 0.000 0.490 32 Y N 2.625 122.992 120.300 0.111 0.000 2.623 32 Y HA 0.172 4.723 4.550 0.001 0.000 0.341 32 Y C -0.151 175.702 175.900 -0.077 0.000 1.292 32 Y CA -0.760 57.399 58.100 0.098 0.000 1.840 32 Y CB 0.079 38.586 38.460 0.077 0.000 1.865 32 Y HN 0.369 nan 8.280 nan 0.000 0.440 33 L N 2.008 123.218 121.223 -0.021 0.000 2.381 33 L HA 0.841 5.182 4.340 0.001 0.000 0.274 33 L C -0.914 175.811 176.870 -0.242 0.000 0.988 33 L CA -0.360 54.278 54.840 -0.337 0.000 0.824 33 L CB 1.340 42.844 42.059 -0.925 0.000 1.263 33 L HN 0.246 nan 8.230 nan 0.000 0.410 34 A N 3.726 126.376 122.820 -0.283 0.000 2.356 34 A HA 0.810 5.130 4.320 0.001 0.000 0.323 34 A C -1.988 175.380 177.584 -0.359 0.000 1.119 34 A CA -0.486 51.410 52.037 -0.235 0.000 0.790 34 A CB 0.797 19.675 19.000 -0.203 0.000 1.273 34 A HN 0.748 nan 8.150 nan 0.000 0.452 35 W N 0.223 121.412 121.300 -0.184 0.000 2.587 35 W HA 0.638 5.298 4.660 0.001 0.000 0.324 35 W C -1.243 175.131 176.519 -0.241 0.000 1.040 35 W CA 0.078 57.395 57.345 -0.047 0.000 1.222 35 W CB 1.398 30.883 29.460 0.041 0.000 1.381 35 W HN 0.583 nan 8.180 nan 0.000 0.483 36 Y N 1.502 122.053 120.300 0.418 0.000 2.393 36 Y HA 0.324 4.875 4.550 0.001 0.000 0.341 36 Y C 0.117 176.147 175.900 0.217 0.000 0.988 36 Y CA -1.276 56.990 58.100 0.276 0.000 1.078 36 Y CB 1.917 40.536 38.460 0.265 0.000 1.203 36 Y HN 0.284 nan 8.280 nan 0.000 0.453 37 Q N 3.258 123.146 119.800 0.148 0.000 2.290 37 Q HA 0.306 4.646 4.340 0.001 0.000 0.259 37 Q C -1.314 174.628 176.000 -0.098 0.000 0.941 37 Q CA -0.760 54.922 55.803 -0.202 0.000 0.912 37 Q CB 1.421 29.969 28.738 -0.317 0.000 1.244 37 Q HN 0.795 nan 8.270 nan 0.000 0.441 38 Q N 4.117 123.833 119.800 -0.140 0.000 2.363 38 Q HA 0.312 4.653 4.340 0.001 0.000 0.265 38 Q C -1.306 174.644 176.000 -0.083 0.000 1.032 38 Q CA -0.499 55.283 55.803 -0.035 0.000 0.746 38 Q CB 1.187 29.991 28.738 0.111 0.000 1.237 38 Q HN 0.494 nan 8.270 nan 0.000 0.475 39 K N 3.652 124.013 120.400 -0.067 0.000 2.126 39 K HA 0.393 4.713 4.320 0.001 0.000 0.257 39 K C -2.437 174.157 176.600 -0.011 0.000 1.007 39 K CA -1.840 54.422 56.287 -0.042 0.000 0.928 39 K CB 0.480 32.963 32.500 -0.029 0.000 1.013 39 K HN 0.413 nan 8.250 nan 0.000 0.473 40 P HA -0.057 nan 4.420 nan 0.000 0.264 40 P C 0.497 177.805 177.300 0.013 0.000 1.193 40 P CA 0.802 63.913 63.100 0.019 0.000 0.763 40 P CB 0.417 32.136 31.700 0.031 0.000 0.810 41 G N 1.585 110.392 108.800 0.013 0.000 2.184 41 G HA2 -0.255 3.706 3.960 0.001 0.000 0.264 41 G HA3 -0.255 3.706 3.960 0.001 0.000 0.264 41 G C 0.030 174.928 174.900 -0.004 0.000 0.975 41 G CA -0.087 45.016 45.100 0.006 0.000 0.642 41 G HN 0.593 nan 8.290 nan 0.000 0.536 42 Q N -0.090 119.705 119.800 -0.007 0.000 2.359 42 Q HA 0.657 4.997 4.340 0.001 0.000 0.275 42 Q C -0.145 175.842 176.000 -0.023 0.000 1.082 42 Q CA -0.583 55.212 55.803 -0.014 0.000 0.849 42 Q CB 1.753 30.483 28.738 -0.013 0.000 1.377 42 Q HN 0.222 nan 8.270 nan 0.000 0.452 43 S N 1.779 117.462 115.700 -0.028 0.000 2.603 43 S HA 0.321 4.791 4.470 0.001 0.000 0.268 43 S C -2.231 172.352 174.600 -0.030 0.000 1.317 43 S CA -0.938 57.236 58.200 -0.043 0.000 1.012 43 S CB 0.149 63.323 63.200 -0.043 0.000 0.926 43 S HN 0.365 nan 8.310 nan 0.000 0.539 44 P HA 0.231 nan 4.420 nan 0.000 0.272 44 P C -0.758 176.592 177.300 0.084 0.000 1.223 44 P CA -0.280 62.830 63.100 0.015 0.000 0.784 44 P CB 0.390 32.040 31.700 -0.084 0.000 0.923 45 K N 2.501 122.989 120.400 0.147 0.000 2.471 45 K HA 0.370 4.691 4.320 0.001 0.000 0.252 45 K C -1.094 175.614 176.600 0.179 0.000 0.938 45 K CA -1.023 55.343 56.287 0.131 0.000 0.796 45 K CB 1.120 33.632 32.500 0.021 0.000 1.161 45 K HN 0.269 nan 8.250 nan 0.000 0.425 46 L N 5.946 127.262 121.223 0.155 0.000 2.477 46 L HA 0.108 4.449 4.340 0.001 0.000 0.272 46 L C 0.034 176.836 176.870 -0.113 0.000 1.157 46 L CA 0.585 55.357 54.840 -0.113 0.000 0.889 46 L CB 0.303 42.318 42.059 -0.073 0.000 1.158 46 L HN 0.871 nan 8.230 nan 0.000 0.473 47 L N 5.322 126.454 121.223 -0.152 0.000 2.347 47 L HA 0.303 4.643 4.340 0.001 0.000 0.196 47 L C 0.099 176.930 176.870 -0.065 0.000 1.072 47 L CA 0.114 54.880 54.840 -0.123 0.000 0.817 47 L CB 0.075 42.049 42.059 -0.142 0.000 1.029 47 L HN 0.458 nan 8.230 nan 0.000 0.478 48 I N -0.505 120.052 120.570 -0.022 0.000 2.619 48 I HA 0.305 4.475 4.170 0.001 0.000 0.292 48 I C -1.123 174.992 176.117 -0.004 0.000 1.100 48 I CA -0.607 60.685 61.300 -0.013 0.000 1.043 48 I CB 1.910 40.004 38.000 0.157 0.000 1.239 48 I HN 0.035 nan 8.210 nan 0.000 0.420 49 Y N 1.612 121.863 120.300 -0.082 0.000 2.634 49 Y HA 0.600 5.151 4.550 0.001 0.000 0.340 49 Y C -0.577 175.339 175.900 0.027 0.000 1.058 49 Y CA -1.371 56.628 58.100 -0.168 0.000 1.081 49 Y CB 0.704 38.908 38.460 -0.426 0.000 1.295 49 Y HN 0.559 nan 8.280 nan 0.000 0.487 50 W N 1.109 122.534 121.300 0.208 0.000 5.271 50 W HA -0.279 4.381 4.660 0.001 0.000 0.364 50 W C 1.136 177.735 176.519 0.133 0.000 1.342 50 W CA 2.433 59.883 57.345 0.174 0.000 0.899 50 W CB -2.000 27.578 29.460 0.197 0.000 2.450 50 W HN 1.595 nan 8.180 nan 0.000 1.508 51 A N -2.397 120.601 122.820 0.298 0.000 2.070 51 A HA -0.402 3.919 4.320 0.001 0.000 0.231 51 A C 1.607 179.371 177.584 0.301 0.000 0.501 51 A CA 3.779 56.008 52.037 0.321 0.000 1.119 51 A CB -1.995 17.279 19.000 0.456 0.000 1.430 51 A HN 1.436 nan 8.150 nan 0.000 0.706 52 S N -2.316 113.509 115.700 0.209 0.000 2.817 52 S HA 0.436 4.906 4.470 0.001 0.000 0.262 52 S C 0.225 174.838 174.600 0.020 0.000 1.051 52 S CA 0.899 59.175 58.200 0.126 0.000 1.185 52 S CB 0.195 63.473 63.200 0.129 0.000 1.152 52 S HN 0.941 nan 8.310 nan 0.000 0.653 53 T N 3.410 117.914 114.554 -0.084 0.000 2.743 53 T HA 0.367 4.718 4.350 0.001 0.000 0.293 53 T C -0.176 174.228 174.700 -0.493 0.000 0.945 53 T CA -0.366 61.553 62.100 -0.302 0.000 1.030 53 T CB 0.988 69.578 68.868 -0.465 0.000 0.912 53 T HN 0.315 nan 8.240 nan 0.000 0.483 54 R N 2.416 122.760 120.500 -0.261 0.000 2.438 54 R HA 0.179 4.519 4.340 0.001 0.000 0.287 54 R C 0.296 176.496 176.300 -0.166 0.000 1.077 54 R CA -0.487 55.514 56.100 -0.165 0.000 1.034 54 R CB 0.545 30.819 30.300 -0.044 0.000 0.993 54 R HN 0.592 nan 8.270 nan 0.000 0.459 55 E N 2.051 122.213 120.200 -0.063 0.000 2.373 55 E HA 0.076 4.426 4.350 0.001 0.000 0.263 55 E C -0.864 175.768 176.600 0.053 0.000 1.073 55 E CA -0.181 56.280 56.400 0.102 0.000 0.894 55 E CB 1.016 30.792 29.700 0.128 0.000 1.008 55 E HN 0.512 nan 8.360 nan 0.000 0.420 56 S N 2.182 117.923 115.700 0.068 0.000 2.563 56 S HA 0.321 4.791 4.470 0.001 0.000 0.294 56 S C 1.116 175.730 174.600 0.023 0.000 1.279 56 S CA 0.630 58.854 58.200 0.039 0.000 1.069 56 S CB 0.117 63.336 63.200 0.031 0.000 0.828 56 S HN 0.954 nan 8.310 nan 0.000 0.497 57 G N 1.634 110.448 108.800 0.023 0.000 2.225 57 G HA2 -0.269 3.691 3.960 0.001 0.000 0.254 57 G HA3 -0.269 3.691 3.960 0.001 0.000 0.254 57 G C 0.179 175.093 174.900 0.023 0.000 0.988 57 G CA 0.020 45.133 45.100 0.020 0.000 0.625 57 G HN 0.767 nan 8.290 nan 0.000 0.527 58 V N 3.321 123.244 119.914 0.016 0.000 2.521 58 V HA 0.368 4.489 4.120 0.001 0.000 0.286 58 V C -1.072 175.081 176.094 0.098 0.000 1.034 58 V CA -0.892 61.418 62.300 0.016 0.000 1.045 58 V CB 1.036 32.839 31.823 -0.034 0.000 0.974 58 V HN 0.201 nan 8.190 nan 0.000 0.480 59 P HA 0.112 nan 4.420 nan 0.000 0.270 59 P C 0.342 177.763 177.300 0.201 0.000 1.223 59 P CA -0.229 62.991 63.100 0.199 0.000 0.785 59 P CB 0.572 32.429 31.700 0.261 0.000 0.923 60 D N 0.997 121.453 120.400 0.093 0.000 2.182 60 D HA -0.139 4.502 4.640 0.001 0.000 0.201 60 D C 1.807 178.110 176.300 0.006 0.000 0.986 60 D CA 1.274 55.302 54.000 0.047 0.000 0.847 60 D CB -0.272 40.535 40.800 0.012 0.000 0.942 60 D HN 0.353 nan 8.370 nan 0.000 0.467 61 R N -0.490 119.970 120.500 -0.066 0.000 2.133 61 R HA -0.114 4.227 4.340 0.001 0.000 0.247 61 R C 0.378 176.482 176.300 -0.327 0.000 1.151 61 R CA 0.619 56.567 56.100 -0.254 0.000 0.971 61 R CB -0.304 29.730 30.300 -0.443 0.000 0.866 61 R HN 0.163 nan 8.270 nan 0.000 0.447 62 F N 0.289 120.205 119.950 -0.056 0.000 2.438 62 F HA 0.203 4.731 4.527 0.001 0.000 0.356 62 F C 0.352 176.098 175.800 -0.089 0.000 1.099 62 F CA 0.076 58.025 58.000 -0.084 0.000 1.185 62 F CB 1.397 40.368 39.000 -0.047 0.000 1.115 62 F HN -0.205 nan 8.300 nan 0.000 0.526 63 T N 1.586 116.151 114.554 0.019 0.000 2.900 63 T HA 0.710 5.060 4.350 0.001 0.000 0.303 63 T C -0.257 174.404 174.700 -0.065 0.000 1.142 63 T CA -1.028 61.064 62.100 -0.013 0.000 1.007 63 T CB 1.940 70.790 68.868 -0.029 0.000 1.156 63 T HN 0.781 nan 8.240 nan 0.000 0.490 64 G N 0.764 109.559 108.800 -0.009 0.000 2.519 64 G HA2 0.735 4.695 3.960 0.001 0.000 0.307 64 G HA3 0.735 4.695 3.960 0.001 0.000 0.307 64 G C -0.843 174.130 174.900 0.121 0.000 1.266 64 G CA -0.691 44.431 45.100 0.038 0.000 0.970 64 G HN 0.982 nan 8.290 nan 0.000 0.481 65 S N -0.897 114.913 115.700 0.183 0.000 2.638 65 S HA 0.965 5.436 4.470 0.001 0.000 0.274 65 S C -0.124 174.624 174.600 0.246 0.000 1.157 65 S CA -0.083 58.222 58.200 0.175 0.000 0.826 65 S CB 1.741 64.988 63.200 0.078 0.000 1.139 65 S HN 2.609 nan 8.310 nan 0.000 0.474 66 G N -0.291 108.577 108.800 0.113 0.000 2.392 66 G HA2 0.423 4.383 3.960 0.001 0.000 0.677 66 G HA3 0.423 4.383 3.960 0.001 0.000 0.677 66 G C -0.783 173.959 174.900 -0.262 0.000 1.334 66 G CA -0.130 44.891 45.100 -0.133 0.000 0.961 66 G HN 1.629 nan 8.290 nan 0.000 0.616 67 S N -1.294 114.026 115.700 -0.634 0.000 2.565 67 S HA 0.833 5.303 4.470 0.001 0.000 0.269 67 S C 1.134 175.463 174.600 -0.451 0.000 1.153 67 S CA 1.332 59.318 58.200 -0.356 0.000 0.835 67 S CB 1.056 64.180 63.200 -0.126 0.000 1.122 67 S HN 2.915 nan 8.310 nan 0.000 0.462 68 G N 2.204 110.942 108.800 -0.103 0.000 3.729 68 G HA2 -0.361 3.599 3.960 0.001 0.000 0.327 68 G HA3 -0.361 3.599 3.960 0.001 0.000 0.327 68 G C 0.876 175.816 174.900 0.067 0.000 1.293 68 G CA 1.866 46.955 45.100 -0.019 0.000 1.011 68 G HN 1.958 nan 8.290 nan 0.000 0.673 69 T N -2.106 112.416 114.554 -0.053 0.000 3.087 69 T HA 0.505 4.855 4.350 0.001 0.000 0.283 69 T C -0.295 174.425 174.700 0.033 0.000 0.956 69 T CA 0.979 63.143 62.100 0.108 0.000 0.894 69 T CB 0.762 69.675 68.868 0.075 0.000 1.160 69 T HN 0.452 nan 8.240 nan 0.000 0.532 70 D N 0.777 120.973 120.400 -0.340 0.000 2.502 70 D HA 0.677 5.317 4.640 0.001 0.000 0.249 70 D C -1.249 174.711 176.300 -0.566 0.000 1.092 70 D CA -0.231 53.627 54.000 -0.238 0.000 0.839 70 D CB 1.276 41.991 40.800 -0.141 0.000 1.264 70 D HN 0.227 nan 8.370 nan 0.000 0.511 71 F N 0.154 120.199 119.950 0.160 0.000 2.613 71 F HA 0.626 5.154 4.527 0.001 0.000 0.310 71 F C 0.070 176.083 175.800 0.355 0.000 1.085 71 F CA -0.718 57.435 58.000 0.255 0.000 0.945 71 F CB 2.476 41.646 39.000 0.284 0.000 1.298 71 F HN -0.018 nan 8.300 nan 0.000 0.455 72 T N 2.711 117.561 114.554 0.494 0.000 2.893 72 T HA 0.574 4.924 4.350 0.001 0.000 0.293 72 T C -1.726 172.931 174.700 -0.071 0.000 1.027 72 T CA -0.513 61.725 62.100 0.231 0.000 0.988 72 T CB 1.994 70.909 68.868 0.078 0.000 1.043 72 T HN 0.453 nan 8.240 nan 0.000 0.461 73 L N 2.790 123.667 121.223 -0.577 0.000 2.296 73 L HA 0.698 5.038 4.340 0.001 0.000 0.286 73 L C -0.515 176.071 176.870 -0.473 0.000 1.023 73 L CA 0.185 54.481 54.840 -0.906 0.000 0.812 73 L CB 1.411 42.443 42.059 -1.711 0.000 1.223 73 L HN 0.652 nan 8.230 nan 0.000 0.421 74 T N 6.558 120.917 114.554 -0.325 0.000 2.812 74 T HA 0.573 4.924 4.350 0.001 0.000 0.282 74 T C -0.209 174.338 174.700 -0.255 0.000 0.990 74 T CA -0.129 61.827 62.100 -0.240 0.000 0.960 74 T CB 0.760 69.533 68.868 -0.158 0.000 0.948 74 T HN 0.418 nan 8.240 nan 0.000 0.438 75 I N 3.104 123.491 120.570 -0.305 0.000 2.330 75 I HA 0.195 4.365 4.170 0.001 0.000 0.286 75 I C 1.577 177.518 176.117 -0.293 0.000 1.025 75 I CA -0.567 60.488 61.300 -0.409 0.000 1.197 75 I CB 1.482 39.178 38.000 -0.507 0.000 1.358 75 I HN 0.724 nan 8.210 nan 0.000 0.467 76 S N 2.736 118.282 115.700 -0.256 0.000 2.447 76 S HA -0.060 4.410 4.470 0.001 0.000 0.233 76 S C 0.901 175.407 174.600 -0.156 0.000 1.006 76 S CA 0.354 58.450 58.200 -0.172 0.000 0.957 76 S CB 0.059 63.178 63.200 -0.135 0.000 0.773 76 S HN 0.618 nan 8.310 nan 0.000 0.507 77 S N 1.251 116.836 115.700 -0.191 0.000 2.397 77 S HA 0.396 4.866 4.470 0.001 0.000 0.190 77 S C -0.449 174.050 174.600 -0.167 0.000 1.100 77 S CA -0.607 57.504 58.200 -0.148 0.000 1.150 77 S CB 0.365 63.497 63.200 -0.113 0.000 1.302 77 S HN 0.778 nan 8.310 nan 0.000 0.417 78 V N 2.607 122.427 119.914 -0.157 0.000 2.763 78 V HA 0.570 4.690 4.120 0.001 0.000 0.306 78 V C 0.035 176.074 176.094 -0.092 0.000 1.059 78 V CA 0.134 62.348 62.300 -0.144 0.000 1.138 78 V CB 0.686 32.445 31.823 -0.107 0.000 0.940 78 V HN 0.750 nan 8.190 nan 0.000 0.489 79 Q N 2.700 122.462 119.800 -0.064 0.000 2.248 79 Q HA 0.775 5.116 4.340 0.001 0.000 0.263 79 Q C 0.990 176.985 176.000 -0.007 0.000 1.007 79 Q CA 0.075 55.861 55.803 -0.029 0.000 0.877 79 Q CB 1.764 30.497 28.738 -0.007 0.000 1.315 79 Q HN 0.971 nan 8.270 nan 0.000 0.454 80 A N 1.371 124.181 122.820 -0.016 0.000 2.019 80 A HA -0.174 4.146 4.320 0.001 0.000 0.219 80 A C 1.006 178.591 177.584 0.003 0.000 1.164 80 A CA 1.742 53.766 52.037 -0.021 0.000 0.644 80 A CB -0.332 18.645 19.000 -0.039 0.000 0.805 80 A HN 0.791 nan 8.150 nan 0.000 0.449 81 E N 0.604 120.819 120.200 0.025 0.000 2.511 81 E HA -0.015 4.335 4.350 0.001 0.000 0.196 81 E C 0.341 176.996 176.600 0.091 0.000 1.066 81 E CA 0.664 57.091 56.400 0.046 0.000 0.871 81 E CB -0.073 29.657 29.700 0.050 0.000 0.863 81 E HN 0.483 nan 8.360 nan 0.000 0.520 82 D N 0.136 120.608 120.400 0.120 0.000 2.340 82 D HA 0.008 4.648 4.640 0.001 0.000 0.220 82 D C -0.193 176.241 176.300 0.222 0.000 1.039 82 D CA -0.024 54.114 54.000 0.229 0.000 0.866 82 D CB 0.041 40.985 40.800 0.240 0.000 0.913 82 D HN 0.112 nan 8.370 nan 0.000 0.523 83 L N 1.180 122.475 121.223 0.120 0.000 2.737 83 L HA 0.151 4.492 4.340 0.001 0.000 0.279 83 L C 0.659 177.573 176.870 0.074 0.000 1.200 83 L CA 0.431 55.328 54.840 0.094 0.000 0.952 83 L CB -0.818 41.262 42.059 0.035 0.000 1.240 83 L HN 0.030 nan 8.230 nan 0.000 0.486 84 A N 2.829 125.699 122.820 0.083 0.000 2.489 84 A HA 0.653 4.974 4.320 0.001 0.000 0.293 84 A C -1.450 176.098 177.584 -0.061 0.000 1.004 84 A CA -0.712 51.282 52.037 -0.071 0.000 0.626 84 A CB 0.527 19.337 19.000 -0.317 0.000 1.345 84 A HN 0.147 nan 8.150 nan 0.000 0.447 85 V N 0.962 120.783 119.914 -0.155 0.000 2.407 85 V HA 0.474 4.594 4.120 0.001 0.000 0.278 85 V C -1.075 174.816 176.094 -0.338 0.000 1.037 85 V CA -0.104 62.087 62.300 -0.180 0.000 0.900 85 V CB 0.732 32.427 31.823 -0.213 0.000 0.983 85 V HN 0.665 nan 8.190 nan 0.000 0.459 86 Y N 4.088 124.302 120.300 -0.145 0.000 2.331 86 Y HA 0.584 5.134 4.550 0.001 0.000 0.338 86 Y C -0.375 175.536 175.900 0.018 0.000 0.992 86 Y CA -0.419 57.710 58.100 0.047 0.000 1.121 86 Y CB 1.303 39.854 38.460 0.152 0.000 1.184 86 Y HN 0.533 nan 8.280 nan 0.000 0.469 87 Y N 2.144 122.726 120.300 0.470 0.000 2.377 87 Y HA 0.506 5.056 4.550 0.001 0.000 0.339 87 Y C 0.270 176.377 175.900 0.345 0.000 1.011 87 Y CA -1.242 57.090 58.100 0.387 0.000 1.093 87 Y CB 1.251 39.897 38.460 0.310 0.000 1.201 87 Y HN 0.713 nan 8.280 nan 0.000 0.455 88 c N 1.906 120.577 118.600 0.119 0.000 2.351 88 c HA 0.847 5.417 4.570 0.001 0.000 0.359 88 c C -0.587 173.425 174.090 -0.129 0.000 1.193 88 c CA -1.076 54.978 56.329 -0.458 0.000 2.270 88 c CB 1.103 42.898 42.510 -1.193 0.000 2.369 88 c HN 0.946 nan 8.230 nan 0.000 0.553 89 K N 1.873 122.107 120.400 -0.276 0.000 2.588 89 K HA 0.352 4.672 4.320 0.001 0.000 0.250 89 K C -1.036 175.370 176.600 -0.324 0.000 0.972 89 K CA -0.023 56.057 56.287 -0.344 0.000 0.821 89 K CB 1.614 33.816 32.500 -0.496 0.000 1.249 89 K HN 0.989 nan 8.250 nan 0.000 0.442 90 Q N 1.404 121.035 119.800 -0.283 0.000 2.259 90 Q HA 0.330 4.671 4.340 0.001 0.000 0.246 90 Q C -0.160 175.756 176.000 -0.140 0.000 0.920 90 Q CA -0.135 55.557 55.803 -0.186 0.000 0.895 90 Q CB 1.620 30.282 28.738 -0.126 0.000 1.220 90 Q HN 0.487 nan 8.270 nan 0.000 0.439 91 S N 0.328 116.017 115.700 -0.019 0.000 3.031 91 S HA 0.172 4.642 4.470 0.001 0.000 0.253 91 S C 0.320 175.044 174.600 0.207 0.000 0.996 91 S CA -0.342 57.874 58.200 0.028 0.000 1.098 91 S CB -0.178 63.000 63.200 -0.037 0.000 1.042 91 S HN 0.644 nan 8.310 nan 0.000 0.593 92 N N 3.090 121.899 118.700 0.183 0.000 2.331 92 N HA 0.053 4.793 4.740 0.001 0.000 0.180 92 N C 0.042 175.594 175.510 0.070 0.000 1.019 92 N CA 0.805 53.935 53.050 0.133 0.000 0.881 92 N CB -0.109 38.374 38.487 -0.005 0.000 0.972 92 N HN 0.750 nan 8.380 nan 0.000 0.435 93 N N -0.060 118.665 118.700 0.042 0.000 2.607 93 N HA 0.219 4.960 4.740 0.001 0.000 0.271 93 N C -0.528 174.985 175.510 0.006 0.000 1.142 93 N CA -0.327 52.735 53.050 0.020 0.000 0.810 93 N CB 0.500 38.991 38.487 0.006 0.000 1.306 93 N HN -0.035 nan 8.380 nan 0.000 0.536 94 L N 0.111 121.339 121.223 0.009 0.000 7.010 94 L HA -0.374 3.966 4.340 0.001 0.000 0.053 94 L C -0.456 176.390 176.870 -0.039 0.000 1.604 94 L CA 1.031 55.864 54.840 -0.011 0.000 1.640 94 L CB -0.770 41.280 42.059 -0.014 0.000 2.749 94 L HN 0.576 nan 8.230 nan 0.000 1.088 95 R N -1.102 119.354 120.500 -0.073 0.000 2.673 95 R HA 0.713 5.054 4.340 0.001 0.000 0.281 95 R C -1.411 174.789 176.300 -0.166 0.000 0.991 95 R CA -0.413 55.594 56.100 -0.156 0.000 0.896 95 R CB 2.197 32.364 30.300 -0.221 0.000 1.201 95 R HN 0.488 nan 8.270 nan 0.000 0.457 96 T N 1.876 116.287 114.554 -0.239 0.000 2.991 96 T HA 0.494 4.844 4.350 0.001 0.000 0.303 96 T C -0.981 173.565 174.700 -0.257 0.000 1.015 96 T CA -0.630 61.373 62.100 -0.161 0.000 1.007 96 T CB 0.695 69.523 68.868 -0.067 0.000 1.034 96 T HN 0.189 nan 8.240 nan 0.000 0.446 97 F N 1.460 121.374 119.950 -0.060 0.000 2.379 97 F HA 0.618 5.146 4.527 0.001 0.000 0.332 97 F C 1.414 177.222 175.800 0.013 0.000 1.096 97 F CA -0.194 57.777 58.000 -0.048 0.000 1.105 97 F CB 0.880 39.801 39.000 -0.131 0.000 1.189 97 F HN 0.730 nan 8.300 nan 0.000 0.515 98 G N 0.372 109.328 108.800 0.260 0.000 2.616 98 G HA2 0.372 4.332 3.960 0.001 0.000 0.268 98 G HA3 0.372 4.332 3.960 0.001 0.000 0.268 98 G C 0.989 176.082 174.900 0.323 0.000 1.213 98 G CA -0.293 44.938 45.100 0.219 0.000 0.926 98 G HN 0.907 nan 8.290 nan 0.000 0.523 99 G N -1.406 107.535 108.800 0.235 0.000 2.598 99 G HA2 0.455 4.415 3.960 0.001 0.000 0.215 99 G HA3 0.455 4.415 3.960 0.001 0.000 0.215 99 G C 1.000 176.043 174.900 0.240 0.000 1.131 99 G CA 0.981 46.220 45.100 0.231 0.000 0.785 99 G HN 1.994 nan 8.290 nan 0.000 0.539 100 G N -1.820 107.074 108.800 0.158 0.000 2.719 100 G HA2 0.118 4.078 3.960 0.001 0.000 0.686 100 G HA3 0.118 4.078 3.960 0.001 0.000 0.686 100 G C -0.563 174.298 174.900 -0.065 0.000 1.201 100 G CA -0.351 44.617 45.100 -0.219 0.000 0.768 100 G HN 0.560 nan 8.290 nan 0.000 0.629 101 T N 1.885 116.419 114.554 -0.035 0.000 2.812 101 T HA 0.523 4.873 4.350 0.001 0.000 0.282 101 T C 0.304 175.044 174.700 0.068 0.000 0.990 101 T CA -0.552 61.584 62.100 0.059 0.000 0.960 101 T CB 1.542 70.486 68.868 0.127 0.000 0.948 101 T HN 0.703 nan 8.240 nan 0.000 0.438 102 K N 3.789 124.221 120.400 0.054 0.000 2.267 102 K HA 0.402 4.723 4.320 0.001 0.000 0.282 102 K C -0.716 175.951 176.600 0.113 0.000 1.078 102 K CA -0.733 55.599 56.287 0.074 0.000 0.903 102 K CB 0.318 32.846 32.500 0.048 0.000 1.111 102 K HN 0.320 nan 8.250 nan 0.000 0.475 103 L N 4.559 125.891 121.223 0.181 0.000 2.265 103 L HA 0.304 4.644 4.340 0.001 0.000 0.288 103 L C -0.846 176.110 176.870 0.143 0.000 1.058 103 L CA 0.365 55.302 54.840 0.161 0.000 0.809 103 L CB 0.989 43.180 42.059 0.219 0.000 1.179 103 L HN 0.672 nan 8.230 nan 0.000 0.429 104 E N 4.781 125.052 120.200 0.118 0.000 2.235 104 E HA 0.480 4.831 4.350 0.001 0.000 0.265 104 E C -1.032 175.632 176.600 0.107 0.000 0.940 104 E CA -0.995 55.486 56.400 0.134 0.000 0.819 104 E CB 2.152 31.965 29.700 0.188 0.000 1.206 104 E HN 0.392 nan 8.360 nan 0.000 0.409 105 I N 2.197 122.817 120.570 0.084 0.000 2.359 105 I HA 0.215 4.386 4.170 0.001 0.000 0.294 105 I C 0.261 176.372 176.117 -0.010 0.000 0.987 105 I CA -0.524 60.786 61.300 0.016 0.000 1.225 105 I CB 0.965 38.939 38.000 -0.043 0.000 1.366 105 I HN 0.328 nan 8.210 nan 0.000 0.466 106 K N 6.312 126.694 120.400 -0.030 0.000 2.218 106 K HA 0.520 4.840 4.320 0.001 0.000 0.276 106 K C -0.105 176.303 176.600 -0.319 0.000 1.022 106 K CA -0.475 55.747 56.287 -0.108 0.000 0.946 106 K CB 1.352 33.868 32.500 0.026 0.000 1.000 106 K HN 0.620 nan 8.250 nan 0.000 0.468 107 R N -0.162 119.965 120.500 -0.622 0.000 2.795 107 R HA 0.562 4.902 4.340 0.001 0.000 0.268 107 R C -1.402 174.746 176.300 -0.254 0.000 1.041 107 R CA -0.957 54.895 56.100 -0.413 0.000 0.927 107 R CB 0.509 30.545 30.300 -0.440 0.000 1.235 107 R HN 0.496 nan 8.270 nan 0.000 0.463 108 A N 1.125 123.888 122.820 -0.094 0.000 2.531 108 A HA 0.180 4.500 4.320 0.001 0.000 0.236 108 A C -0.603 177.058 177.584 0.128 0.000 1.062 108 A CA 0.077 52.129 52.037 0.025 0.000 0.760 108 A CB -0.365 18.648 19.000 0.022 0.000 0.995 108 A HN 0.658 nan 8.150 nan 0.000 0.501 109 D N 0.574 121.105 120.400 0.217 0.000 2.506 109 D HA 0.400 5.041 4.640 0.001 0.000 0.234 109 D C 0.166 176.624 176.300 0.264 0.000 1.143 109 D CA 1.747 55.938 54.000 0.319 0.000 0.871 109 D CB 0.649 41.582 40.800 0.222 0.000 1.190 109 D HN 0.795 nan 8.370 nan 0.000 0.459 110 A N 1.116 124.143 122.820 0.346 0.000 2.437 110 A HA 0.666 4.986 4.320 0.001 0.000 0.293 110 A C -0.362 177.359 177.584 0.229 0.000 1.038 110 A CA -0.679 51.502 52.037 0.239 0.000 0.708 110 A CB 1.358 20.467 19.000 0.182 0.000 1.251 110 A HN 0.566 nan 8.150 nan 0.000 0.409 111 A N 3.996 126.908 122.820 0.152 0.000 2.445 111 A HA 0.682 5.003 4.320 0.001 0.000 0.242 111 A C -2.117 175.476 177.584 0.015 0.000 1.075 111 A CA -1.004 51.074 52.037 0.067 0.000 0.777 111 A CB -0.363 18.675 19.000 0.063 0.000 1.013 111 A HN 0.606 nan 8.150 nan 0.000 0.493 112 P HA 0.252 nan 4.420 nan 0.000 0.276 112 P C -0.571 176.698 177.300 -0.052 0.000 1.244 112 P CA -0.094 62.980 63.100 -0.042 0.000 0.801 112 P CB 0.786 32.317 31.700 -0.281 0.000 1.006 113 T N 1.194 115.729 114.554 -0.032 0.000 2.744 113 T HA 0.315 4.665 4.350 0.001 0.000 0.291 113 T C 0.088 174.744 174.700 -0.072 0.000 0.957 113 T CA -0.323 61.757 62.100 -0.034 0.000 1.002 113 T CB 0.419 69.293 68.868 0.009 0.000 0.919 113 T HN 0.079 nan 8.240 nan 0.000 0.468 114 V N 3.552 123.419 119.914 -0.078 0.000 2.427 114 V HA 0.574 4.695 4.120 0.001 0.000 0.286 114 V C 0.149 176.200 176.094 -0.072 0.000 1.034 114 V CA -0.588 61.653 62.300 -0.099 0.000 0.893 114 V CB 1.718 33.462 31.823 -0.131 0.000 0.982 114 V HN 0.933 nan 8.190 nan 0.000 0.452 115 S N 4.417 120.080 115.700 -0.062 0.000 2.542 115 S HA 0.721 5.191 4.470 0.001 0.000 0.293 115 S C -0.692 173.713 174.600 -0.324 0.000 1.089 115 S CA -0.466 57.608 58.200 -0.211 0.000 0.961 115 S CB 2.070 65.131 63.200 -0.233 0.000 1.062 115 S HN 0.678 nan 8.310 nan 0.000 0.483 116 I N 2.220 122.529 120.570 -0.435 0.000 2.465 116 I HA 0.574 4.744 4.170 0.001 0.000 0.291 116 I C -1.906 173.921 176.117 -0.482 0.000 1.014 116 I CA -1.011 60.133 61.300 -0.261 0.000 1.093 116 I CB 0.849 38.879 38.000 0.050 0.000 1.267 116 I HN 0.537 nan 8.210 nan 0.000 0.431 117 F N 7.922 127.908 119.950 0.061 0.000 2.382 117 F HA 0.510 5.037 4.527 0.000 0.000 0.361 117 F C -2.195 173.498 175.800 -0.179 0.000 1.109 117 F CA -2.392 55.564 58.000 -0.074 0.000 1.031 117 F CB 0.774 39.748 39.000 -0.043 0.000 1.234 117 F HN 0.255 nan 8.300 nan 0.000 0.445 118 P HA 0.098 nan 4.420 nan 0.000 0.269 118 P C -2.444 174.726 177.300 -0.217 0.000 1.217 118 P CA -0.863 61.909 63.100 -0.547 0.000 0.783 118 P CB -0.029 31.150 31.700 -0.868 0.000 0.898 119 P HA 0.021 nan 4.420 nan 0.000 0.268 119 P C -0.151 177.054 177.300 -0.159 0.000 1.208 119 P CA 0.041 62.991 63.100 -0.250 0.000 0.777 119 P CB 0.128 31.550 31.700 -0.462 0.000 0.875 120 S N 0.316 115.942 115.700 -0.124 0.000 2.585 120 S HA 0.093 4.563 4.470 0.001 0.000 0.273 120 S C 1.470 176.031 174.600 -0.065 0.000 1.339 120 S CA 0.184 58.333 58.200 -0.083 0.000 1.028 120 S CB 0.348 63.500 63.200 -0.080 0.000 0.906 120 S HN 0.501 nan 8.310 nan 0.000 0.528 121 S N 1.710 117.388 115.700 -0.036 0.000 2.383 121 S HA -0.210 4.261 4.470 0.001 0.000 0.229 121 S C 1.361 175.947 174.600 -0.023 0.000 1.030 121 S CA 1.325 59.516 58.200 -0.016 0.000 1.002 121 S CB -0.860 62.339 63.200 -0.003 0.000 0.829 121 S HN 0.817 nan 8.310 nan 0.000 0.467 122 E N 1.541 121.721 120.200 -0.033 0.000 2.049 122 E HA -0.221 4.130 4.350 0.001 0.000 0.198 122 E C 2.306 178.883 176.600 -0.039 0.000 1.007 122 E CA 1.819 58.199 56.400 -0.034 0.000 0.809 122 E CB -0.415 29.260 29.700 -0.041 0.000 0.749 122 E HN 0.778 nan 8.360 nan 0.000 0.450 123 Q N 0.193 119.959 119.800 -0.057 0.000 2.079 123 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 123 Q C 2.218 178.184 176.000 -0.057 0.000 0.974 123 Q CA 1.042 56.806 55.803 -0.065 0.000 0.840 123 Q CB -0.095 28.587 28.738 -0.093 0.000 0.898 123 Q HN 0.292 nan 8.270 nan 0.000 0.430 124 L N 0.066 121.255 121.223 -0.057 0.000 2.081 124 L HA -0.227 4.114 4.340 0.001 0.000 0.212 124 L C 2.545 179.413 176.870 -0.003 0.000 1.080 124 L CA 1.547 56.372 54.840 -0.026 0.000 0.754 124 L CB -0.770 41.294 42.059 0.008 0.000 0.893 124 L HN 0.286 nan 8.230 nan 0.000 0.433 125 T N -0.849 113.701 114.554 -0.007 0.000 2.802 125 T HA -0.183 4.167 4.350 0.001 0.000 0.269 125 T C 1.772 176.469 174.700 -0.006 0.000 1.062 125 T CA 1.709 63.808 62.100 -0.003 0.000 1.133 125 T CB -0.158 68.706 68.868 -0.008 0.000 0.852 125 T HN 0.580 nan 8.240 nan 0.000 0.485 126 S N -0.866 114.826 115.700 -0.014 0.000 2.557 126 S HA 0.437 4.908 4.470 0.001 0.000 0.223 126 S C 1.580 176.173 174.600 -0.011 0.000 0.969 126 S CA 0.610 58.801 58.200 -0.015 0.000 0.927 126 S CB 0.343 63.529 63.200 -0.023 0.000 0.806 126 S HN 0.664 nan 8.310 nan 0.000 0.489 127 G N -0.058 108.739 108.800 -0.005 0.000 2.179 127 G HA2 -0.089 3.872 3.960 0.001 0.000 0.260 127 G HA3 -0.089 3.872 3.960 0.001 0.000 0.260 127 G C 0.358 175.254 174.900 -0.006 0.000 0.977 127 G CA -0.169 44.933 45.100 0.002 0.000 0.641 127 G HN 1.196 nan 8.290 nan 0.000 0.533 128 G N -0.968 107.816 108.800 -0.027 0.000 2.454 128 G HA2 0.900 4.860 3.960 0.001 0.000 0.329 128 G HA3 0.900 4.860 3.960 0.001 0.000 0.329 128 G C -0.453 174.391 174.900 -0.093 0.000 1.177 128 G CA -0.082 44.989 45.100 -0.049 0.000 0.951 128 G HN 1.680 nan 8.290 nan 0.000 0.485 129 A N 0.565 123.306 122.820 -0.132 0.000 2.497 129 A HA 0.691 5.011 4.320 0.001 0.000 0.280 129 A C -0.427 177.005 177.584 -0.253 0.000 1.065 129 A CA -0.490 51.389 52.037 -0.264 0.000 0.781 129 A CB 1.221 19.984 19.000 -0.396 0.000 1.289 129 A HN 0.793 nan 8.150 nan 0.000 0.415 130 S N 1.162 116.720 115.700 -0.237 0.000 2.456 130 S HA 0.579 5.049 4.470 0.001 0.000 0.316 130 S C -0.267 174.226 174.600 -0.178 0.000 1.089 130 S CA -0.534 57.555 58.200 -0.184 0.000 1.101 130 S CB 1.441 64.566 63.200 -0.124 0.000 0.995 130 S HN 0.662 nan 8.310 nan 0.000 0.468 131 V N 4.027 123.841 119.914 -0.168 0.000 2.370 131 V HA 0.446 4.566 4.120 0.001 0.000 0.283 131 V C -0.300 175.880 176.094 0.144 0.000 1.023 131 V CA -0.647 61.639 62.300 -0.023 0.000 0.857 131 V CB 1.417 33.219 31.823 -0.036 0.000 0.985 131 V HN 0.672 nan 8.190 nan 0.000 0.443 132 V N 4.224 124.329 119.914 0.319 0.000 2.417 132 V HA 0.348 4.468 4.120 0.001 0.000 0.291 132 V C -0.111 176.318 176.094 0.558 0.000 1.024 132 V CA -0.477 62.075 62.300 0.420 0.000 0.861 132 V CB 1.709 33.713 31.823 0.301 0.000 0.985 132 V HN 0.995 nan 8.190 nan 0.000 0.436 133 c N 6.876 125.799 118.600 0.538 0.000 2.281 133 c HA 0.676 5.246 4.570 0.001 0.000 0.325 133 c C -0.541 173.730 174.090 0.301 0.000 1.282 133 c CA -0.670 55.827 56.329 0.281 0.000 1.640 133 c CB -0.350 42.142 42.510 -0.031 0.000 2.288 133 c HN 0.759 nan 8.230 nan 0.000 0.507 134 F N 6.961 126.982 119.950 0.118 0.000 2.426 134 F HA 0.732 5.259 4.527 0.001 0.000 0.348 134 F C -1.015 174.816 175.800 0.051 0.000 1.124 134 F CA -1.077 57.004 58.000 0.135 0.000 1.008 134 F CB 1.018 40.206 39.000 0.315 0.000 1.139 134 F HN 0.373 nan 8.300 nan 0.000 0.452 135 L N 6.284 127.171 121.223 -0.560 0.000 2.295 135 L HA 0.354 4.695 4.340 0.001 0.000 0.281 135 L C -0.255 176.315 176.870 -0.500 0.000 1.018 135 L CA -0.259 54.312 54.840 -0.449 0.000 0.841 135 L CB 1.106 42.924 42.059 -0.402 0.000 1.218 135 L HN 0.579 nan 8.230 nan 0.000 0.424 136 N N 3.376 121.828 118.700 -0.412 0.000 2.426 136 N HA 0.242 4.982 4.740 0.001 0.000 0.275 136 N C -0.624 174.892 175.510 0.010 0.000 1.019 136 N CA -0.463 52.417 53.050 -0.283 0.000 0.941 136 N CB 0.466 38.890 38.487 -0.105 0.000 1.123 136 N HN 0.525 nan 8.380 nan 0.000 0.486 137 N N 2.227 120.914 118.700 -0.023 0.000 2.663 137 N HA -0.205 4.536 4.740 0.001 0.000 0.263 137 N C -1.468 174.076 175.510 0.056 0.000 1.109 137 N CA 0.969 54.004 53.050 -0.026 0.000 0.701 137 N CB -1.472 37.024 38.487 0.015 0.000 0.879 137 N HN 0.452 nan 8.380 nan 0.000 0.550 138 F N -1.447 118.521 119.950 0.031 0.000 2.611 138 F HA 0.859 5.386 4.527 0.001 0.000 0.324 138 F C -0.440 175.514 175.800 0.256 0.000 1.061 138 F CA -1.371 56.629 58.000 -0.001 0.000 0.954 138 F CB 1.456 40.270 39.000 -0.310 0.000 1.301 138 F HN 0.045 nan 8.300 nan 0.000 0.482 139 Y N 1.652 122.175 120.300 0.372 0.000 2.521 139 Y HA 0.506 5.056 4.550 0.001 0.000 0.332 139 Y C -2.917 173.325 175.900 0.570 0.000 1.121 139 Y CA -2.169 56.195 58.100 0.441 0.000 1.037 139 Y CB 2.517 41.132 38.460 0.259 0.000 1.330 139 Y HN 0.505 nan 8.280 nan 0.000 0.452 140 P HA 0.079 nan 4.420 nan 0.000 0.282 140 P C -0.134 177.084 177.300 -0.136 0.000 1.286 140 P CA -0.018 62.532 63.100 -0.915 0.000 0.777 140 P CB 1.216 32.539 31.700 -0.627 0.000 1.184 141 K N -0.507 119.627 120.400 -0.444 0.000 2.097 141 K HA -0.062 4.258 4.320 0.001 0.000 0.205 141 K C 0.216 176.838 176.600 0.036 0.000 1.050 141 K CA 0.952 56.935 56.287 -0.507 0.000 0.938 141 K CB -0.300 31.496 32.500 -1.173 0.000 0.718 141 K HN 0.399 nan 8.250 nan 0.000 0.442 142 D N 1.248 121.606 120.400 -0.071 0.000 2.450 142 D HA 0.071 4.711 4.640 0.001 0.000 0.247 142 D C -0.313 176.102 176.300 0.193 0.000 1.162 142 D CA 0.718 54.727 54.000 0.015 0.000 0.879 142 D CB 0.958 41.708 40.800 -0.084 0.000 1.163 142 D HN 0.221 nan 8.370 nan 0.000 0.472 143 I N 1.709 122.437 120.570 0.263 0.000 2.842 143 I HA 0.163 4.334 4.170 0.001 0.000 0.297 143 I C -1.419 174.769 176.117 0.118 0.000 1.380 143 I CA -0.715 60.682 61.300 0.162 0.000 1.018 143 I CB 2.400 40.342 38.000 -0.098 0.000 1.311 143 I HN 0.184 nan 8.210 nan 0.000 0.439 144 N N 5.297 124.008 118.700 0.019 0.000 2.361 144 N HA 0.652 5.393 4.740 0.001 0.000 0.302 144 N C -1.892 173.581 175.510 -0.061 0.000 1.074 144 N CA -0.369 52.688 53.050 0.011 0.000 0.850 144 N CB 2.245 40.736 38.487 0.006 0.000 1.228 144 N HN 0.326 nan 8.380 nan 0.000 0.491 145 V N 2.670 122.556 119.914 -0.046 0.000 2.531 145 V HA 0.380 4.501 4.120 0.001 0.000 0.301 145 V C -0.227 175.817 176.094 -0.083 0.000 1.034 145 V CA -0.838 61.387 62.300 -0.125 0.000 0.865 145 V CB 1.553 33.295 31.823 -0.136 0.000 0.995 145 V HN 0.625 nan 8.190 nan 0.000 0.424 146 K N 3.469 123.773 120.400 -0.161 0.000 2.244 146 K HA 0.520 4.840 4.320 0.001 0.000 0.260 146 K C -1.734 174.763 176.600 -0.171 0.000 0.951 146 K CA -0.557 55.685 56.287 -0.074 0.000 0.826 146 K CB 1.486 33.958 32.500 -0.048 0.000 1.108 146 K HN 0.620 nan 8.250 nan 0.000 0.433 147 W N 3.165 124.467 121.300 0.003 0.000 2.469 147 W HA 0.410 5.070 4.660 0.000 0.000 0.320 147 W C -0.329 176.181 176.519 -0.015 0.000 1.086 147 W CA -0.529 56.823 57.345 0.012 0.000 1.211 147 W CB 1.559 31.042 29.460 0.039 0.000 1.298 147 W HN 0.292 nan 8.180 nan 0.000 0.525 148 K N 3.869 124.393 120.400 0.207 0.000 2.471 148 K HA 0.508 4.829 4.320 0.001 0.000 0.252 148 K C -1.029 175.566 176.600 -0.009 0.000 0.938 148 K CA -0.695 55.627 56.287 0.059 0.000 0.796 148 K CB 1.797 34.287 32.500 -0.017 0.000 1.161 148 K HN 0.354 nan 8.250 nan 0.000 0.425 149 I N 3.387 123.882 120.570 -0.126 0.000 2.359 149 I HA 0.116 4.287 4.170 0.001 0.000 0.284 149 I C -0.494 175.397 176.117 -0.376 0.000 1.018 149 I CA -0.342 60.735 61.300 -0.371 0.000 1.173 149 I CB 1.214 38.949 38.000 -0.443 0.000 1.326 149 I HN 0.691 nan 8.210 nan 0.000 0.462 150 D N 5.341 125.533 120.400 -0.347 0.000 2.800 150 D HA -0.186 4.454 4.640 0.001 0.000 0.232 150 D C 1.151 177.364 176.300 -0.145 0.000 1.137 150 D CA 1.605 55.474 54.000 -0.218 0.000 0.718 150 D CB -0.981 39.717 40.800 -0.170 0.000 1.084 150 D HN 1.112 nan 8.370 nan 0.000 0.432 151 G N -1.515 107.207 108.800 -0.131 0.000 2.225 151 G HA2 -0.319 3.642 3.960 0.001 0.000 0.254 151 G HA3 -0.319 3.642 3.960 0.001 0.000 0.254 151 G C 0.452 175.308 174.900 -0.073 0.000 0.988 151 G CA 0.491 45.540 45.100 -0.086 0.000 0.625 151 G HN 0.583 nan 8.290 nan 0.000 0.527 152 S N 0.849 116.492 115.700 -0.095 0.000 2.475 152 S HA 0.456 4.926 4.470 0.001 0.000 0.281 152 S C 0.200 174.769 174.600 -0.052 0.000 1.198 152 S CA -0.380 57.776 58.200 -0.073 0.000 1.063 152 S CB 1.658 64.805 63.200 -0.089 0.000 0.972 152 S HN 0.478 nan 8.310 nan 0.000 0.486 153 E N 2.709 122.898 120.200 -0.018 0.000 2.417 153 E HA -0.002 4.349 4.350 0.001 0.000 0.261 153 E C -0.267 176.350 176.600 0.028 0.000 1.000 153 E CA -0.003 56.408 56.400 0.018 0.000 0.919 153 E CB 0.422 30.134 29.700 0.019 0.000 0.955 153 E HN 0.220 nan 8.360 nan 0.000 0.455 154 R N 3.600 124.144 120.500 0.075 0.000 2.393 154 R HA 0.159 4.499 4.340 0.001 0.000 0.315 154 R C 0.007 176.363 176.300 0.093 0.000 0.952 154 R CA -0.132 56.005 56.100 0.061 0.000 0.842 154 R CB 1.315 31.643 30.300 0.048 0.000 1.163 154 R HN 0.754 nan 8.270 nan 0.000 0.450 155 Q N 1.201 121.034 119.800 0.056 0.000 2.442 155 Q HA 0.155 4.496 4.340 0.001 0.000 0.228 155 Q C -0.223 175.796 176.000 0.031 0.000 0.902 155 Q CA 0.235 56.075 55.803 0.063 0.000 0.933 155 Q CB 0.497 29.268 28.738 0.055 0.000 1.071 155 Q HN 0.591 nan 8.270 nan 0.000 0.562 156 N N 0.154 118.861 118.700 0.012 0.000 2.479 156 N HA 0.218 4.958 4.740 0.001 0.000 0.257 156 N C 0.515 176.004 175.510 -0.034 0.000 1.232 156 N CA 0.587 53.636 53.050 -0.001 0.000 0.920 156 N CB 0.576 39.065 38.487 0.003 0.000 1.105 156 N HN 0.307 nan 8.380 nan 0.000 0.444 157 G N -0.365 108.413 108.800 -0.036 0.000 2.143 157 G HA2 -0.252 3.709 3.960 0.001 0.000 0.249 157 G HA3 -0.252 3.709 3.960 0.001 0.000 0.249 157 G C -0.193 174.639 174.900 -0.113 0.000 0.981 157 G CA -0.093 44.967 45.100 -0.068 0.000 0.665 157 G HN 0.424 nan 8.290 nan 0.000 0.528 158 V N 1.175 121.040 119.914 -0.083 0.000 2.472 158 V HA 0.759 4.879 4.120 0.001 0.000 0.290 158 V C 0.497 176.598 176.094 0.011 0.000 1.037 158 V CA -0.569 61.683 62.300 -0.079 0.000 0.908 158 V CB 1.787 33.602 31.823 -0.015 0.000 0.985 158 V HN 0.299 nan 8.190 nan 0.000 0.454 159 L N 4.655 125.894 121.223 0.027 0.000 2.410 159 L HA 0.547 4.888 4.340 0.001 0.000 0.270 159 L C -0.509 176.409 176.870 0.081 0.000 0.983 159 L CA -0.445 54.433 54.840 0.062 0.000 0.822 159 L CB 2.210 44.295 42.059 0.043 0.000 1.285 159 L HN 0.650 nan 8.230 nan 0.000 0.409 160 N N 1.098 119.856 118.700 0.098 0.000 2.417 160 N HA 0.624 5.364 4.740 0.001 0.000 0.300 160 N C -1.056 174.492 175.510 0.063 0.000 1.102 160 N CA -0.482 52.575 53.050 0.012 0.000 0.886 160 N CB 2.121 40.592 38.487 -0.027 0.000 1.203 160 N HN 0.381 nan 8.380 nan 0.000 0.496 161 S N 0.944 116.596 115.700 -0.080 0.000 2.566 161 S HA 0.378 4.848 4.470 0.001 0.000 0.273 161 S C -1.720 172.911 174.600 0.051 0.000 1.157 161 S CA -0.704 57.576 58.200 0.133 0.000 0.938 161 S CB 0.738 64.017 63.200 0.132 0.000 1.087 161 S HN 0.493 nan 8.310 nan 0.000 0.474 162 W N 2.837 124.223 121.300 0.143 0.000 2.509 162 W HA 0.384 5.045 4.660 0.001 0.000 0.351 162 W C 0.881 177.497 176.519 0.162 0.000 1.107 162 W CA -0.672 56.773 57.345 0.167 0.000 1.264 162 W CB 1.741 31.283 29.460 0.137 0.000 1.312 162 W HN 0.804 nan 8.180 nan 0.000 0.608 163 T N -1.373 113.410 114.554 0.383 0.000 2.824 163 T HA 0.159 4.509 4.350 0.001 0.000 0.277 163 T C 0.004 174.880 174.700 0.292 0.000 0.975 163 T CA -0.707 61.556 62.100 0.273 0.000 0.966 163 T CB 1.069 70.061 68.868 0.207 0.000 1.054 163 T HN 0.177 nan 8.240 nan 0.000 0.533 164 D N 0.879 121.388 120.400 0.181 0.000 2.339 164 D HA 0.098 4.739 4.640 0.001 0.000 0.245 164 D C 0.336 176.659 176.300 0.039 0.000 1.115 164 D CA -0.101 53.983 54.000 0.140 0.000 0.917 164 D CB 0.726 41.573 40.800 0.079 0.000 1.192 164 D HN 0.647 nan 8.370 nan 0.000 0.428 165 Q N 1.387 121.133 119.800 -0.090 0.000 2.315 165 Q HA -0.071 4.270 4.340 0.001 0.000 0.289 165 Q C -0.111 175.742 176.000 -0.245 0.000 1.044 165 Q CA 0.053 55.562 55.803 -0.491 0.000 0.920 165 Q CB 0.661 29.037 28.738 -0.603 0.000 1.214 165 Q HN 0.353 nan 8.270 nan 0.000 0.392 166 D N 2.147 122.397 120.400 -0.251 0.000 2.424 166 D HA -0.061 4.579 4.640 0.001 0.000 0.244 166 D C 0.185 176.421 176.300 -0.106 0.000 1.134 166 D CA 0.249 54.172 54.000 -0.129 0.000 0.881 166 D CB 1.380 42.117 40.800 -0.106 0.000 1.191 166 D HN 0.650 nan 8.370 nan 0.000 0.445 167 S N 2.639 118.303 115.700 -0.059 0.000 2.515 167 S HA -0.048 4.422 4.470 0.001 0.000 0.231 167 S C 1.324 175.903 174.600 -0.035 0.000 0.987 167 S CA 0.947 59.124 58.200 -0.037 0.000 0.936 167 S CB 0.217 63.408 63.200 -0.015 0.000 0.766 167 S HN 0.456 nan 8.310 nan 0.000 0.528 168 K N 0.215 120.590 120.400 -0.042 0.000 2.344 168 K HA 0.135 4.455 4.320 0.001 0.000 0.200 168 K C 0.684 177.255 176.600 -0.048 0.000 1.132 168 K CA 0.881 57.147 56.287 -0.035 0.000 0.935 168 K CB 0.198 32.685 32.500 -0.022 0.000 1.089 168 K HN 0.342 nan 8.250 nan 0.000 0.496 169 D N -0.943 119.420 120.400 -0.062 0.000 2.469 169 D HA 0.104 4.745 4.640 0.001 0.000 0.215 169 D C -0.257 175.976 176.300 -0.112 0.000 1.154 169 D CA -0.154 53.803 54.000 -0.072 0.000 0.832 169 D CB 0.686 41.457 40.800 -0.048 0.000 1.008 169 D HN -0.100 nan 8.370 nan 0.000 0.506 170 S N -0.930 114.684 115.700 -0.144 0.000 3.380 170 S HA -0.198 4.272 4.470 0.001 0.000 0.300 170 S C 0.647 175.098 174.600 -0.248 0.000 1.255 170 S CA 1.107 59.180 58.200 -0.212 0.000 0.963 170 S CB -2.738 60.326 63.200 -0.228 0.000 1.106 170 S HN 0.824 nan 8.310 nan 0.000 0.629 171 T N -1.010 113.421 114.554 -0.205 0.000 2.847 171 T HA 0.708 5.059 4.350 0.001 0.000 0.279 171 T C -0.185 174.285 174.700 -0.384 0.000 0.984 171 T CA -0.495 61.505 62.100 -0.168 0.000 0.988 171 T CB 0.852 69.667 68.868 -0.089 0.000 1.040 171 T HN 0.203 nan 8.240 nan 0.000 0.528 172 Y N -0.798 119.310 120.300 -0.320 0.000 2.587 172 Y HA 0.657 5.207 4.550 0.001 0.000 0.337 172 Y C 0.520 176.005 175.900 -0.692 0.000 1.065 172 Y CA -0.881 56.962 58.100 -0.429 0.000 1.126 172 Y CB 2.560 40.750 38.460 -0.449 0.000 1.279 172 Y HN 0.786 nan 8.280 nan 0.000 0.489 173 S N 1.654 117.271 115.700 -0.137 0.000 2.627 173 S HA 0.833 5.304 4.470 0.001 0.000 0.283 173 S C -1.268 173.380 174.600 0.079 0.000 1.127 173 S CA -0.848 57.307 58.200 -0.074 0.000 0.863 173 S CB 1.974 65.170 63.200 -0.007 0.000 1.121 173 S HN 0.575 nan 8.310 nan 0.000 0.479 174 M N -0.065 119.532 119.600 -0.005 0.000 2.534 174 M HA 0.757 5.237 4.480 0.001 0.000 0.280 174 M C -1.121 175.143 176.300 -0.059 0.000 1.217 174 M CA -0.625 54.554 55.300 -0.201 0.000 0.893 174 M CB 1.629 33.695 32.600 -0.891 0.000 1.730 174 M HN 0.461 nan 8.290 nan 0.000 0.483 175 S N 0.546 116.248 115.700 0.004 0.000 2.503 175 S HA 0.851 5.322 4.470 0.001 0.000 0.301 175 S C -0.876 173.747 174.600 0.038 0.000 1.087 175 S CA -0.487 57.809 58.200 0.161 0.000 1.042 175 S CB 1.735 65.083 63.200 0.246 0.000 1.043 175 S HN 1.045 nan 8.310 nan 0.000 0.489 176 S N 2.086 117.875 115.700 0.148 0.000 2.530 176 S HA 0.596 5.066 4.470 0.001 0.000 0.322 176 S C -0.762 174.076 174.600 0.397 0.000 1.085 176 S CA -0.426 57.923 58.200 0.250 0.000 1.096 176 S CB 0.463 63.853 63.200 0.317 0.000 0.988 176 S HN 0.806 nan 8.310 nan 0.000 0.466 177 T N 5.492 120.164 114.554 0.196 0.000 2.771 177 T HA 0.425 4.775 4.350 0.001 0.000 0.281 177 T C -0.732 173.865 174.700 -0.172 0.000 0.982 177 T CA -0.394 61.742 62.100 0.060 0.000 0.978 177 T CB 0.975 69.856 68.868 0.022 0.000 0.930 177 T HN 0.541 nan 8.240 nan 0.000 0.447 178 L N 4.381 125.331 121.223 -0.455 0.000 2.262 178 L HA 0.489 4.830 4.340 0.001 0.000 0.288 178 L C -0.162 176.507 176.870 -0.335 0.000 1.035 178 L CA 0.105 54.570 54.840 -0.624 0.000 0.820 178 L CB 0.755 42.085 42.059 -1.214 0.000 1.204 178 L HN 0.545 nan 8.230 nan 0.000 0.424 179 T N 6.682 121.107 114.554 -0.215 0.000 2.743 179 T HA 0.622 4.973 4.350 0.001 0.000 0.292 179 T C -0.162 174.478 174.700 -0.101 0.000 0.972 179 T CA -0.188 61.828 62.100 -0.140 0.000 0.967 179 T CB 0.500 69.312 68.868 -0.094 0.000 0.926 179 T HN 0.441 nan 8.240 nan 0.000 0.459 180 L N 2.167 123.339 121.223 -0.085 0.000 2.283 180 L HA 0.629 4.969 4.340 0.001 0.000 0.259 180 L C 0.886 177.752 176.870 -0.007 0.000 1.027 180 L CA -1.277 53.553 54.840 -0.017 0.000 0.828 180 L CB 2.179 44.268 42.059 0.050 0.000 1.380 180 L HN 0.615 nan 8.230 nan 0.000 0.425 181 T N -3.140 111.434 114.554 0.032 0.000 2.828 181 T HA 0.140 4.491 4.350 0.001 0.000 0.290 181 T C 0.828 175.573 174.700 0.076 0.000 1.019 181 T CA -0.537 61.584 62.100 0.035 0.000 1.031 181 T CB 1.377 70.268 68.868 0.038 0.000 1.001 181 T HN 0.709 nan 8.240 nan 0.000 0.531 182 K N 0.661 121.100 120.400 0.064 0.000 2.032 182 K HA -0.213 4.107 4.320 0.001 0.000 0.209 182 K C 1.466 178.153 176.600 0.145 0.000 1.048 182 K CA 2.067 58.423 56.287 0.114 0.000 0.927 182 K CB -0.459 32.085 32.500 0.073 0.000 0.712 182 K HN 0.673 nan 8.250 nan 0.000 0.441 183 D N 0.676 121.130 120.400 0.089 0.000 2.103 183 D HA -0.182 4.459 4.640 0.001 0.000 0.190 183 D C 1.818 178.167 176.300 0.083 0.000 0.997 183 D CA 1.748 55.788 54.000 0.067 0.000 0.833 183 D CB -0.098 40.727 40.800 0.042 0.000 0.961 183 D HN 0.352 nan 8.370 nan 0.000 0.447 184 E N -0.793 119.471 120.200 0.108 0.000 2.049 184 E HA -0.248 4.103 4.350 0.001 0.000 0.198 184 E C 2.076 178.818 176.600 0.237 0.000 1.007 184 E CA 0.982 57.471 56.400 0.148 0.000 0.809 184 E CB -0.310 29.480 29.700 0.151 0.000 0.749 184 E HN 0.386 nan 8.360 nan 0.000 0.450 185 Y N 1.887 122.265 120.300 0.131 0.000 2.193 185 Y HA -0.225 4.325 4.550 0.000 0.000 0.285 185 Y C 1.652 177.683 175.900 0.218 0.000 1.166 185 Y CA 1.696 59.907 58.100 0.185 0.000 1.181 185 Y CB 0.023 38.513 38.460 0.050 0.000 0.976 185 Y HN 0.024 nan 8.280 nan 0.000 0.520 186 E N -0.769 119.463 120.200 0.053 0.000 2.481 186 E HA -0.053 4.297 4.350 0.001 0.000 0.195 186 E C 1.853 178.391 176.600 -0.103 0.000 1.047 186 E CA -0.075 56.290 56.400 -0.060 0.000 0.867 186 E CB 0.106 29.815 29.700 0.016 0.000 0.858 186 E HN 0.358 nan 8.360 nan 0.000 0.513 187 R N 0.237 120.654 120.500 -0.139 0.000 2.276 187 R HA 0.073 4.414 4.340 0.001 0.000 0.203 187 R C 0.157 176.082 176.300 -0.624 0.000 1.017 187 R CA 0.712 56.587 56.100 -0.376 0.000 1.010 187 R CB -0.019 29.998 30.300 -0.471 0.000 0.900 187 R HN 0.317 nan 8.270 nan 0.000 0.469 188 H N -2.378 116.645 119.070 -0.077 0.000 2.949 188 H HA 0.280 4.836 4.556 0.001 0.000 0.356 188 H C 0.590 175.796 175.328 -0.203 0.000 1.212 188 H CA -0.727 55.223 56.048 -0.164 0.000 1.136 188 H CB 1.736 31.345 29.762 -0.255 0.000 1.869 188 H HN -0.209 nan 8.280 nan 0.000 0.556 189 N N -0.290 118.337 118.700 -0.121 0.000 2.684 189 N HA 0.005 4.745 4.740 0.001 0.000 0.220 189 N C -0.011 175.353 175.510 -0.243 0.000 1.037 189 N CA 0.282 53.259 53.050 -0.122 0.000 0.975 189 N CB 0.573 39.017 38.487 -0.072 0.000 1.426 189 N HN 0.321 nan 8.380 nan 0.000 0.450 190 S N 0.052 115.539 115.700 -0.355 0.000 2.489 190 S HA 0.322 4.792 4.470 0.001 0.000 0.277 190 S C -1.486 172.732 174.600 -0.637 0.000 1.230 190 S CA -0.360 57.620 58.200 -0.367 0.000 1.053 190 S CB -0.048 63.016 63.200 -0.226 0.000 0.955 190 S HN 0.220 nan 8.310 nan 0.000 0.488 191 Y N 2.560 122.589 120.300 -0.452 0.000 2.331 191 Y HA 0.430 4.980 4.550 0.001 0.000 0.334 191 Y C 0.436 176.214 175.900 -0.203 0.000 0.960 191 Y CA -0.630 57.256 58.100 -0.357 0.000 1.130 191 Y CB 2.312 40.403 38.460 -0.614 0.000 1.164 191 Y HN 0.480 nan 8.280 nan 0.000 0.458 192 T N 2.818 117.433 114.554 0.102 0.000 2.916 192 T HA 0.500 4.850 4.350 0.001 0.000 0.298 192 T C -1.123 173.480 174.700 -0.163 0.000 1.031 192 T CA -0.730 61.359 62.100 -0.017 0.000 0.993 192 T CB 0.738 69.569 68.868 -0.063 0.000 1.045 192 T HN 0.748 nan 8.240 nan 0.000 0.454 193 c N 1.805 120.170 118.600 -0.392 0.000 2.455 193 c HA 0.843 5.414 4.570 0.001 0.000 0.320 193 c C -0.541 173.300 174.090 -0.416 0.000 1.226 193 c CA -0.870 55.016 56.329 -0.737 0.000 1.569 193 c CB 0.577 42.333 42.510 -1.257 0.000 2.200 193 c HN 0.930 nan 8.230 nan 0.000 0.491 194 E N 1.777 121.761 120.200 -0.361 0.000 2.165 194 E HA 0.593 4.943 4.350 0.001 0.000 0.266 194 E C -0.531 175.937 176.600 -0.221 0.000 0.889 194 E CA -0.352 55.912 56.400 -0.228 0.000 0.756 194 E CB 2.061 31.669 29.700 -0.153 0.000 1.131 194 E HN 0.964 nan 8.360 nan 0.000 0.411 195 A N 2.940 125.642 122.820 -0.197 0.000 2.252 195 A HA 0.412 4.732 4.320 0.001 0.000 0.309 195 A C -0.231 177.278 177.584 -0.126 0.000 1.285 195 A CA -0.456 51.465 52.037 -0.193 0.000 0.900 195 A CB 0.610 19.466 19.000 -0.240 0.000 1.157 195 A HN 0.482 nan 8.150 nan 0.000 0.536 196 T N 3.619 118.117 114.554 -0.094 0.000 2.756 196 T HA 0.407 4.757 4.350 0.001 0.000 0.290 196 T C -0.530 174.175 174.700 0.008 0.000 0.985 196 T CA 0.015 62.089 62.100 -0.043 0.000 0.955 196 T CB -0.002 68.842 68.868 -0.040 0.000 0.930 196 T HN 0.711 nan 8.240 nan 0.000 0.451 197 H N 2.329 121.337 119.070 -0.103 0.000 2.690 197 H HA 0.257 4.813 4.556 0.001 0.000 0.368 197 H C 0.870 176.173 175.328 -0.041 0.000 1.150 197 H CA -0.848 55.148 56.048 -0.088 0.000 1.174 197 H CB 1.723 31.415 29.762 -0.116 0.000 1.684 197 H HN 0.617 nan 8.280 nan 0.000 0.538 198 K N 0.609 120.750 120.400 -0.431 0.000 2.519 198 K HA -0.083 4.237 4.320 0.001 0.000 0.196 198 K C 1.015 177.547 176.600 -0.114 0.000 1.041 198 K CA 1.652 57.794 56.287 -0.242 0.000 0.954 198 K CB -0.180 32.164 32.500 -0.260 0.000 0.774 198 K HN 0.438 nan 8.250 nan 0.000 0.480 199 T N -2.083 112.457 114.554 -0.023 0.000 3.215 199 T HA 0.025 4.376 4.350 0.001 0.000 0.254 199 T C 0.395 175.133 174.700 0.064 0.000 1.149 199 T CA 0.023 62.183 62.100 0.100 0.000 1.042 199 T CB -0.023 69.000 68.868 0.259 0.000 0.966 199 T HN 0.215 nan 8.240 nan 0.000 0.534 200 S N -0.157 115.561 115.700 0.030 0.000 2.578 200 S HA 0.360 4.831 4.470 0.001 0.000 0.285 200 S C 0.847 175.446 174.600 -0.002 0.000 1.126 200 S CA -0.026 58.184 58.200 0.016 0.000 0.878 200 S CB 0.972 64.185 63.200 0.021 0.000 1.091 200 S HN 0.347 nan 8.310 nan 0.000 0.450 201 T N 0.802 115.352 114.554 -0.007 0.000 2.951 201 T HA 0.151 4.502 4.350 0.001 0.000 0.268 201 T C 0.756 175.447 174.700 -0.015 0.000 1.073 201 T CA 0.705 62.797 62.100 -0.013 0.000 1.134 201 T CB -0.290 68.571 68.868 -0.012 0.000 0.884 201 T HN 0.449 nan 8.240 nan 0.000 0.479 202 S N 4.088 119.780 115.700 -0.013 0.000 2.465 202 S HA 0.398 4.868 4.470 0.001 0.000 0.279 202 S C -2.290 172.296 174.600 -0.024 0.000 1.201 202 S CA -1.194 56.995 58.200 -0.019 0.000 1.053 202 S CB 0.823 64.014 63.200 -0.016 0.000 0.953 202 S HN 0.402 nan 8.310 nan 0.000 0.488 203 P HA 0.163 nan 4.420 nan 0.000 0.269 203 P C -0.641 176.623 177.300 -0.059 0.000 1.209 203 P CA -0.184 62.885 63.100 -0.052 0.000 0.776 203 P CB 0.479 32.142 31.700 -0.062 0.000 0.876 204 I N 2.035 122.559 120.570 -0.077 0.000 2.325 204 I HA 0.165 4.335 4.170 0.001 0.000 0.291 204 I C 0.269 176.323 176.117 -0.104 0.000 1.019 204 I CA -0.702 60.549 61.300 -0.082 0.000 1.302 204 I CB 1.098 39.044 38.000 -0.090 0.000 1.401 204 I HN -0.000 nan 8.210 nan 0.000 0.485 205 V N 7.303 127.166 119.914 -0.086 0.000 2.435 205 V HA 0.472 4.593 4.120 0.001 0.000 0.290 205 V C 0.007 176.051 176.094 -0.082 0.000 1.030 205 V CA -0.740 61.504 62.300 -0.094 0.000 0.881 205 V CB 1.725 33.504 31.823 -0.073 0.000 0.983 205 V HN 0.561 nan 8.190 nan 0.000 0.445 206 K N 2.779 123.121 120.400 -0.097 0.000 2.443 206 K HA 0.733 5.054 4.320 0.001 0.000 0.252 206 K C -1.079 175.513 176.600 -0.015 0.000 0.933 206 K CA -0.367 55.886 56.287 -0.057 0.000 0.792 206 K CB 2.343 34.797 32.500 -0.077 0.000 1.185 206 K HN 0.731 nan 8.250 nan 0.000 0.425 207 S N 1.725 117.453 115.700 0.046 0.000 2.627 207 S HA 0.805 5.275 4.470 0.001 0.000 0.283 207 S C -1.100 173.633 174.600 0.221 0.000 1.127 207 S CA -0.890 57.357 58.200 0.078 0.000 0.863 207 S CB 1.339 64.540 63.200 0.002 0.000 1.121 207 S HN 0.531 nan 8.310 nan 0.000 0.479 208 F N -0.856 119.163 119.950 0.116 0.000 2.668 208 F HA 0.662 5.190 4.527 0.001 0.000 0.309 208 F C -1.544 174.353 175.800 0.162 0.000 1.117 208 F CA -0.979 57.094 58.000 0.122 0.000 0.951 208 F CB 1.068 40.145 39.000 0.129 0.000 1.323 208 F HN 0.355 nan 8.300 nan 0.000 0.451 209 N N 2.304 121.158 118.700 0.257 0.000 2.408 209 N HA 0.286 5.026 4.740 0.001 0.000 0.280 209 N C 0.562 176.268 175.510 0.325 0.000 1.002 209 N CA -0.665 52.473 53.050 0.146 0.000 0.907 209 N CB 2.423 40.963 38.487 0.088 0.000 1.161 209 N HN 0.879 nan 8.380 nan 0.000 0.488 210 R N 2.258 122.922 120.500 0.273 0.000 2.091 210 R HA -0.175 4.165 4.340 0.001 0.000 0.238 210 R C 1.008 177.426 176.300 0.196 0.000 1.136 210 R CA 1.934 58.221 56.100 0.311 0.000 0.959 210 R CB 0.002 30.353 30.300 0.085 0.000 0.856 210 R HN 0.587 nan 8.270 nan 0.000 0.437 211 N N 0.220 118.990 118.700 0.118 0.000 2.521 211 N HA -0.056 4.684 4.740 0.001 0.000 0.188 211 N C -0.448 175.115 175.510 0.088 0.000 1.146 211 N CA 0.493 53.591 53.050 0.081 0.000 0.893 211 N CB 0.115 38.628 38.487 0.043 0.000 0.975 211 N HN 0.369 nan 8.380 nan 0.000 0.451 212 E N 0.000 120.275 120.200 0.124 0.000 2.725 212 E HA 0.000 4.350 4.350 0.001 0.000 0.291 212 E CA 0.000 56.464 56.400 0.107 0.000 0.976 212 E CB 0.000 29.766 29.700 0.109 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440