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 1yhq_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.652 176.600 0.086 0.000 0.988 4 K CA 0.000 56.338 56.287 0.086 0.000 0.838 4 K CB 0.000 32.599 32.500 0.165 0.000 1.064 5 P HA 0.216 nan 4.420 nan 0.000 0.272 5 P C 0.459 177.806 177.300 0.077 0.000 1.223 5 P CA -0.347 62.779 63.100 0.044 0.000 0.784 5 P CB 0.663 32.369 31.700 0.011 0.000 0.923 6 A N 1.400 124.263 122.820 0.073 0.000 2.066 6 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 6 A C 2.064 179.684 177.584 0.059 0.000 1.157 6 A CA 1.374 53.474 52.037 0.106 0.000 0.670 6 A CB -1.389 17.656 19.000 0.076 0.000 0.804 6 A HN 0.626 nan 8.150 nan 0.000 0.453 7 S N 0.079 115.786 115.700 0.011 0.000 2.423 7 S HA -0.275 4.195 4.470 -0.000 0.000 0.238 7 S C 1.828 176.376 174.600 -0.087 0.000 1.028 7 S CA 1.908 60.092 58.200 -0.026 0.000 1.000 7 S CB -0.699 62.482 63.200 -0.032 0.000 0.797 7 S HN 0.563 nan 8.310 nan 0.000 0.487 8 M N -0.535 118.970 119.600 -0.159 0.000 2.319 8 M HA 0.066 4.546 4.480 -0.000 0.000 0.265 8 M C 0.987 176.910 176.300 -0.629 0.000 1.068 8 M CA 1.375 56.407 55.300 -0.446 0.000 1.118 8 M CB -0.157 32.048 32.600 -0.658 0.000 1.395 8 M HN 0.431 nan 8.290 nan 0.000 0.435 9 Y N -1.607 118.696 120.300 0.005 0.000 2.499 9 Y HA 0.198 4.748 4.550 -0.000 0.000 0.253 9 Y C 1.998 177.907 175.900 0.015 0.000 1.105 9 Y CA -0.570 57.537 58.100 0.011 0.000 1.240 9 Y CB -0.023 38.450 38.460 0.021 0.000 1.289 9 Y HN 0.103 nan 8.280 nan 0.000 0.534 10 R N 0.465 121.041 120.500 0.128 0.000 2.152 10 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 10 R C -0.550 175.787 176.300 0.062 0.000 1.117 10 R CA 1.266 57.418 56.100 0.086 0.000 0.981 10 R CB -0.510 29.823 30.300 0.055 0.000 0.870 10 R HN 0.096 nan 8.270 nan 0.000 0.451 11 D N 1.190 121.617 120.400 0.045 0.000 2.329 11 D HA 0.229 4.869 4.640 -0.000 0.000 0.246 11 D C 0.003 176.330 176.300 0.045 0.000 1.111 11 D CA -0.326 53.694 54.000 0.033 0.000 0.941 11 D CB 1.365 42.172 40.800 0.012 0.000 1.169 11 D HN 0.092 nan 8.370 nan 0.000 0.441 12 I N 1.596 122.188 120.570 0.037 0.000 2.316 12 I HA 0.053 4.223 4.170 -0.000 0.000 0.286 12 I C -0.120 176.016 176.117 0.031 0.000 1.107 12 I CA -0.223 61.102 61.300 0.043 0.000 1.219 12 I CB 0.046 38.070 38.000 0.041 0.000 1.455 12 I HN 0.235 nan 8.210 nan 0.000 0.498 13 D N 3.450 123.867 120.400 0.028 0.000 2.650 13 D HA 0.235 4.875 4.640 -0.000 0.000 0.265 13 D C -0.117 176.192 176.300 0.015 0.000 1.339 13 D CA -0.361 53.648 54.000 0.015 0.000 0.816 13 D CB 0.451 41.252 40.800 0.001 0.000 1.091 13 D HN 0.195 nan 8.370 nan 0.000 0.483 14 K N 0.265 120.682 120.400 0.028 0.000 2.536 14 K HA 0.491 4.811 4.320 -0.000 0.000 0.269 14 K C -2.851 173.775 176.600 0.044 0.000 0.965 14 K CA -1.859 54.443 56.287 0.026 0.000 0.860 14 K CB 1.765 34.275 32.500 0.017 0.000 1.423 14 K HN -0.152 nan 8.250 nan 0.000 0.438 15 P HA 0.016 nan 4.420 nan 0.000 0.270 15 P C -1.033 176.333 177.300 0.109 0.000 1.227 15 P CA -0.337 62.803 63.100 0.067 0.000 0.788 15 P CB 0.354 32.093 31.700 0.065 0.000 0.926 16 A N 1.615 124.503 122.820 0.114 0.000 2.488 16 A HA 0.178 4.498 4.320 -0.000 0.000 0.249 16 A C -0.873 176.849 177.584 0.231 0.000 1.083 16 A CA 0.263 52.385 52.037 0.141 0.000 0.768 16 A CB -0.737 18.321 19.000 0.097 0.000 1.017 16 A HN 0.550 nan 8.150 nan 0.000 0.496 17 Y N 3.074 123.418 120.300 0.074 0.000 2.749 17 Y HA 0.395 4.945 4.550 -0.000 0.000 0.343 17 Y C 1.019 176.971 175.900 0.087 0.000 1.015 17 Y CA -0.199 57.955 58.100 0.090 0.000 1.270 17 Y CB 1.165 39.683 38.460 0.097 0.000 1.097 17 Y HN 0.743 nan 8.280 nan 0.000 0.571 18 T N -0.705 113.834 114.554 -0.025 0.000 3.009 18 T HA 0.252 4.601 4.350 -0.000 0.000 0.267 18 T C 0.368 175.011 174.700 -0.095 0.000 0.942 18 T CA -0.316 61.745 62.100 -0.065 0.000 0.883 18 T CB 0.061 68.934 68.868 0.008 0.000 1.192 18 T HN 0.218 nan 8.240 nan 0.000 0.524 19 R N 2.961 123.427 120.500 -0.056 0.000 2.498 19 R HA 0.230 4.570 4.340 -0.000 0.000 0.334 19 R C 1.013 177.264 176.300 -0.081 0.000 1.106 19 R CA -0.106 55.993 56.100 -0.001 0.000 0.995 19 R CB -0.405 30.035 30.300 0.232 0.000 0.989 19 R HN 0.503 nan 8.270 nan 0.000 0.455 20 R N 1.780 122.208 120.500 -0.119 0.000 2.285 20 R HA -0.101 4.239 4.340 -0.000 0.000 0.213 20 R C 1.157 177.349 176.300 -0.179 0.000 1.068 20 R CA 0.816 56.838 56.100 -0.130 0.000 1.004 20 R CB 0.267 30.507 30.300 -0.100 0.000 0.873 20 R HN 0.595 nan 8.270 nan 0.000 0.467 21 E N -0.203 119.806 120.200 -0.318 0.000 2.482 21 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 21 E C 0.389 176.625 176.600 -0.606 0.000 1.047 21 E CA 0.913 57.007 56.400 -0.510 0.000 0.869 21 E CB 0.028 29.295 29.700 -0.722 0.000 0.836 21 E HN 0.523 nan 8.360 nan 0.000 0.520 22 Y N 0.275 120.555 120.300 -0.034 0.000 2.626 22 Y HA 0.432 4.982 4.550 -0.000 0.000 0.248 22 Y C 0.581 176.478 175.900 -0.005 0.000 1.147 22 Y CA -0.496 57.597 58.100 -0.011 0.000 1.219 22 Y CB 0.970 39.433 38.460 0.006 0.000 1.279 22 Y HN -0.143 nan 8.280 nan 0.000 0.541 23 I N 1.036 121.631 120.570 0.042 0.000 2.533 23 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 23 I C -0.331 175.785 176.117 -0.002 0.000 1.056 23 I CA -0.745 60.563 61.300 0.015 0.000 1.057 23 I CB 2.275 40.182 38.000 -0.154 0.000 1.240 23 I HN -0.017 nan 8.210 nan 0.000 0.423 24 T N 0.531 115.107 114.554 0.036 0.000 2.926 24 T HA 0.677 5.027 4.350 -0.000 0.000 0.289 24 T C 0.645 175.360 174.700 0.026 0.000 1.054 24 T CA -0.204 61.907 62.100 0.019 0.000 1.015 24 T CB 1.790 70.673 68.868 0.025 0.000 1.167 24 T HN 1.115 nan 8.240 nan 0.000 0.526 25 G N 0.973 109.781 108.800 0.013 0.000 2.246 25 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.273 25 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.273 25 G C -0.028 174.876 174.900 0.007 0.000 1.055 25 G CA 0.100 45.209 45.100 0.015 0.000 0.851 25 G HN 0.986 nan 8.290 nan 0.000 0.500 26 I N 0.996 121.559 120.570 -0.012 0.000 2.396 26 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 26 I C -1.270 174.821 176.117 -0.043 0.000 1.056 26 I CA -1.977 59.303 61.300 -0.032 0.000 1.365 26 I CB 0.695 38.662 38.000 -0.054 0.000 1.407 26 I HN -0.052 nan 8.210 nan 0.000 0.509 27 P HA 0.058 nan 4.420 nan 0.000 0.266 27 P C 0.282 177.529 177.300 -0.088 0.000 1.193 27 P CA -0.169 62.903 63.100 -0.046 0.000 0.770 27 P CB 0.438 32.121 31.700 -0.028 0.000 0.836 28 G N 1.010 109.787 108.800 -0.039 0.000 2.569 28 G HA2 0.284 4.244 3.960 -0.000 0.000 0.249 28 G HA3 0.284 4.244 3.960 -0.000 0.000 0.249 28 G C -0.112 174.751 174.900 -0.061 0.000 1.216 28 G CA -0.302 44.776 45.100 -0.037 0.000 0.845 28 G HN 0.519 nan 8.290 nan 0.000 0.568 29 S N -0.773 114.901 115.700 -0.043 0.000 2.565 29 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 29 S C 1.233 175.957 174.600 0.208 0.000 1.326 29 S CA -0.493 57.726 58.200 0.032 0.000 1.045 29 S CB 0.812 64.030 63.200 0.030 0.000 0.918 29 S HN 0.534 nan 8.310 nan 0.000 0.505 30 K N 3.055 123.701 120.400 0.410 0.000 2.426 30 K HA 0.244 4.564 4.320 -0.000 0.000 0.193 30 K C -0.099 176.547 176.600 0.078 0.000 1.028 30 K CA 0.187 56.570 56.287 0.159 0.000 1.047 30 K CB -0.016 32.498 32.500 0.023 0.000 0.821 30 K HN 0.623 nan 8.250 nan 0.000 0.513 31 I N 1.575 122.197 120.570 0.087 0.000 2.581 31 I HA -0.069 4.101 4.170 -0.000 0.000 0.285 31 I C 1.335 177.473 176.117 0.035 0.000 1.129 31 I CA -0.279 61.028 61.300 0.011 0.000 1.397 31 I CB 1.200 39.174 38.000 -0.044 0.000 1.399 31 I HN 0.121 nan 8.210 nan 0.000 0.537 32 A N 6.118 128.948 122.820 0.017 0.000 1.930 32 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 32 A C 0.793 178.411 177.584 0.056 0.000 1.176 32 A CA 1.057 53.117 52.037 0.038 0.000 0.632 32 A CB 0.067 19.083 19.000 0.028 0.000 0.819 32 A HN 0.795 nan 8.150 nan 0.000 0.445 33 Q N -3.267 116.551 119.800 0.029 0.000 2.418 33 Q HA 0.517 4.857 4.340 -0.000 0.000 0.282 33 Q C -0.826 175.164 176.000 -0.016 0.000 1.044 33 Q CA -0.512 55.330 55.803 0.065 0.000 0.813 33 Q CB 1.587 30.363 28.738 0.062 0.000 1.428 33 Q HN 0.463 nan 8.270 nan 0.000 0.402 34 H N -0.613 118.456 119.070 -0.002 0.000 2.855 34 H HA 0.258 4.814 4.556 -0.000 0.000 0.259 34 H C -0.618 174.737 175.328 0.044 0.000 0.972 34 H CA 0.241 56.259 56.048 -0.049 0.000 1.213 34 H CB 1.031 30.715 29.762 -0.129 0.000 1.451 34 H HN 0.078 nan 8.280 nan 0.000 0.484 35 K N 1.282 121.786 120.400 0.173 0.000 2.450 35 K HA 0.414 4.734 4.320 -0.000 0.000 0.257 35 K C -0.927 175.739 176.600 0.111 0.000 0.953 35 K CA -0.174 56.200 56.287 0.144 0.000 0.844 35 K CB 2.510 35.088 32.500 0.130 0.000 1.103 35 K HN 0.078 nan 8.250 nan 0.000 0.429 36 M N 0.149 119.822 119.600 0.123 0.000 2.821 36 M HA 0.498 4.978 4.480 -0.000 0.000 0.304 36 M C 0.841 177.155 176.300 0.023 0.000 1.233 36 M CA -0.200 55.163 55.300 0.105 0.000 0.851 36 M CB 1.874 34.579 32.600 0.175 0.000 1.723 36 M HN 0.859 nan 8.290 nan 0.000 0.493 37 G N 0.991 109.734 108.800 -0.095 0.000 2.514 37 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.265 37 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.265 37 G C -0.509 174.208 174.900 -0.305 0.000 1.150 37 G CA -0.412 44.359 45.100 -0.548 0.000 0.959 37 G HN 0.686 nan 8.290 nan 0.000 0.556 38 R N 1.564 121.897 120.500 -0.279 0.000 2.522 38 R HA 0.303 4.643 4.340 -0.000 0.000 0.290 38 R C 1.398 177.675 176.300 -0.040 0.000 1.216 38 R CA 0.250 56.284 56.100 -0.110 0.000 1.250 38 R CB 0.587 30.854 30.300 -0.055 0.000 1.143 38 R HN 0.695 nan 8.270 nan 0.000 0.553 39 K N 0.719 121.105 120.400 -0.024 0.000 2.555 39 K HA -0.091 4.229 4.320 -0.000 0.000 0.193 39 K C 0.796 177.403 176.600 0.010 0.000 1.032 39 K CA 0.872 57.163 56.287 0.006 0.000 1.004 39 K CB 0.348 32.861 32.500 0.022 0.000 0.804 39 K HN 0.422 nan 8.250 nan 0.000 0.496 40 Q N 0.748 120.551 119.800 0.006 0.000 2.424 40 Q HA 0.088 4.428 4.340 -0.000 0.000 0.204 40 Q C 0.263 176.270 176.000 0.013 0.000 0.933 40 Q CA 0.309 56.116 55.803 0.007 0.000 0.929 40 Q CB 0.409 29.148 28.738 0.002 0.000 1.037 40 Q HN 0.239 nan 8.270 nan 0.000 0.511 41 K N 0.683 121.100 120.400 0.029 0.000 2.132 41 K HA 0.136 4.456 4.320 -0.000 0.000 0.241 41 K C -0.729 175.903 176.600 0.053 0.000 1.000 41 K CA -0.564 55.754 56.287 0.051 0.000 0.911 41 K CB 1.015 33.580 32.500 0.108 0.000 1.093 41 K HN -0.151 nan 8.250 nan 0.000 0.460 42 D N 0.209 120.641 120.400 0.054 0.000 2.332 42 D HA 0.198 4.838 4.640 -0.000 0.000 0.252 42 D C 0.370 176.676 176.300 0.011 0.000 1.050 42 D CA -0.242 53.761 54.000 0.005 0.000 0.970 42 D CB 1.784 42.579 40.800 -0.008 0.000 1.141 42 D HN 0.636 nan 8.370 nan 0.000 0.485 43 A N 0.513 123.205 122.820 -0.213 0.000 2.067 43 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 43 A C 1.314 178.836 177.584 -0.103 0.000 1.156 43 A CA 0.930 52.639 52.037 -0.548 0.000 0.683 43 A CB -0.048 18.235 19.000 -1.194 0.000 0.808 43 A HN 0.429 nan 8.150 nan 0.000 0.455 44 D N 0.586 120.974 120.400 -0.020 0.000 2.312 44 D HA -0.081 4.559 4.640 -0.000 0.000 0.211 44 D C 0.204 176.549 176.300 0.075 0.000 0.964 44 D CA 0.694 54.722 54.000 0.046 0.000 0.877 44 D CB -0.213 40.598 40.800 0.018 0.000 0.924 44 D HN 0.364 nan 8.370 nan 0.000 0.515 45 D N -0.172 120.277 120.400 0.082 0.000 2.352 45 D HA -0.028 4.612 4.640 -0.000 0.000 0.232 45 D C -0.181 176.000 176.300 -0.198 0.000 1.055 45 D CA 0.346 54.308 54.000 -0.063 0.000 0.891 45 D CB 0.032 40.742 40.800 -0.151 0.000 0.897 45 D HN 0.276 nan 8.370 nan 0.000 0.529 46 Y N -0.775 119.550 120.300 0.041 0.000 2.485 46 Y HA 0.294 4.844 4.550 -0.000 0.000 0.345 46 Y C -1.541 174.416 175.900 0.096 0.000 0.998 46 Y CA -2.196 55.957 58.100 0.088 0.000 1.059 46 Y CB 1.630 40.185 38.460 0.159 0.000 1.234 46 Y HN -0.250 nan 8.280 nan 0.000 0.461 47 P HA 0.022 nan 4.420 nan 0.000 0.222 47 P C -0.539 176.858 177.300 0.161 0.000 1.157 47 P CA 0.774 63.964 63.100 0.149 0.000 0.816 47 P CB 0.628 32.388 31.700 0.100 0.000 0.813 48 V N 0.752 120.783 119.914 0.196 0.000 2.513 48 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 48 V C -0.247 175.938 176.094 0.151 0.000 1.035 48 V CA -0.510 61.876 62.300 0.143 0.000 0.889 48 V CB 1.787 33.669 31.823 0.098 0.000 0.988 48 V HN -0.038 nan 8.190 nan 0.000 0.440 49 Q N 4.624 124.478 119.800 0.090 0.000 2.337 49 Q HA 0.578 4.918 4.340 -0.000 0.000 0.260 49 Q C -1.830 174.145 176.000 -0.041 0.000 0.982 49 Q CA -0.387 55.410 55.803 -0.009 0.000 0.734 49 Q CB 1.748 30.542 28.738 0.094 0.000 1.272 49 Q HN 0.774 nan 8.270 nan 0.000 0.461 50 I N 2.037 122.564 120.570 -0.071 0.000 2.433 50 I HA 0.438 4.607 4.170 -0.000 0.000 0.292 50 I C -0.342 175.908 176.117 0.223 0.000 1.001 50 I CA -0.615 60.723 61.300 0.063 0.000 1.119 50 I CB 2.230 40.256 38.000 0.043 0.000 1.289 50 I HN 0.464 nan 8.210 nan 0.000 0.438 51 S N 5.596 121.417 115.700 0.202 0.000 2.532 51 S HA 0.581 5.051 4.470 -0.000 0.000 0.301 51 S C -0.804 173.797 174.600 0.002 0.000 1.083 51 S CA -0.562 57.705 58.200 0.111 0.000 1.025 51 S CB 2.175 65.388 63.200 0.022 0.000 1.056 51 S HN 0.405 nan 8.310 nan 0.000 0.494 52 L N 3.394 124.431 121.223 -0.310 0.000 2.264 52 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 52 L C -1.223 175.578 176.870 -0.116 0.000 1.044 52 L CA -0.050 54.599 54.840 -0.317 0.000 0.807 52 L CB 0.046 41.739 42.059 -0.610 0.000 1.192 52 L HN 0.588 nan 8.230 nan 0.000 0.425 53 I N 5.517 126.056 120.570 -0.051 0.000 2.377 53 I HA 0.300 4.470 4.170 -0.000 0.000 0.293 53 I C -0.327 175.770 176.117 -0.034 0.000 0.987 53 I CA -1.004 60.276 61.300 -0.034 0.000 1.185 53 I CB 1.940 39.930 38.000 -0.017 0.000 1.341 53 I HN 0.238 nan 8.210 nan 0.000 0.455 54 V N 6.583 126.479 119.914 -0.029 0.000 2.555 54 V HA 0.048 4.168 4.120 -0.000 0.000 0.286 54 V C 1.091 177.168 176.094 -0.028 0.000 1.044 54 V CA 0.302 62.586 62.300 -0.026 0.000 1.026 54 V CB 1.125 32.937 31.823 -0.019 0.000 0.981 54 V HN 0.803 nan 8.190 nan 0.000 0.480 55 E N 3.076 123.254 120.200 -0.037 0.000 2.447 55 E HA 0.113 4.463 4.350 -0.000 0.000 0.195 55 E C 0.040 176.626 176.600 -0.023 0.000 1.028 55 E CA 0.283 56.663 56.400 -0.034 0.000 0.876 55 E CB 0.519 30.189 29.700 -0.050 0.000 0.885 55 E HN 0.723 nan 8.360 nan 0.000 0.500 56 E N 0.493 120.681 120.200 -0.019 0.000 2.317 56 E HA 0.251 4.601 4.350 -0.000 0.000 0.270 56 E C -0.976 175.622 176.600 -0.003 0.000 0.885 56 E CA -0.469 55.925 56.400 -0.010 0.000 0.760 56 E CB 2.137 31.831 29.700 -0.011 0.000 1.227 56 E HN -0.167 nan 8.360 nan 0.000 0.434 57 T N 1.659 116.215 114.554 0.003 0.000 2.870 57 T HA 0.341 4.691 4.350 -0.000 0.000 0.300 57 T C 0.071 174.780 174.700 0.014 0.000 0.989 57 T CA -0.223 61.883 62.100 0.010 0.000 1.139 57 T CB 0.283 69.159 68.868 0.012 0.000 0.920 57 T HN 0.373 nan 8.240 nan 0.000 0.537 58 V N 1.248 121.174 119.914 0.020 0.000 3.230 58 V HA 0.601 4.721 4.120 -0.000 0.000 0.302 58 V C -1.743 174.374 176.094 0.039 0.000 1.421 58 V CA -1.328 60.989 62.300 0.029 0.000 1.065 58 V CB 2.113 33.951 31.823 0.025 0.000 1.097 58 V HN 0.676 nan 8.190 nan 0.000 0.460 59 Q N 0.906 120.737 119.800 0.051 0.000 2.333 59 Q HA 0.749 5.089 4.340 -0.000 0.000 0.267 59 Q C -1.599 174.435 176.000 0.057 0.000 1.012 59 Q CA -0.611 55.229 55.803 0.063 0.000 0.824 59 Q CB 2.737 31.529 28.738 0.090 0.000 1.290 59 Q HN 0.678 nan 8.270 nan 0.000 0.449 60 L N 2.854 124.103 121.223 0.043 0.000 2.343 60 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 60 L C 0.008 176.900 176.870 0.036 0.000 0.996 60 L CA -0.783 54.077 54.840 0.034 0.000 0.831 60 L CB 1.356 43.422 42.059 0.012 0.000 1.232 60 L HN 0.395 nan 8.230 nan 0.000 0.413 61 R N 2.067 122.590 120.500 0.038 0.000 2.643 61 R HA 0.036 4.376 4.340 -0.000 0.000 0.270 61 R C 1.331 177.660 176.300 0.048 0.000 1.061 61 R CA -0.461 55.669 56.100 0.049 0.000 1.107 61 R CB 0.586 30.888 30.300 0.004 0.000 0.999 61 R HN 0.659 nan 8.270 nan 0.000 0.460 62 H N 1.980 121.020 119.070 -0.049 0.000 2.492 62 H HA -0.105 4.451 4.556 -0.000 0.000 0.296 62 H C 1.558 176.864 175.328 -0.036 0.000 1.095 62 H CA 1.624 57.644 56.048 -0.047 0.000 1.281 62 H CB -0.440 29.297 29.762 -0.041 0.000 1.374 62 H HN 0.799 nan 8.280 nan 0.000 0.545 63 G N 0.236 108.735 108.800 -0.502 0.000 2.408 63 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 63 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 63 G C 1.873 176.682 174.900 -0.151 0.000 1.150 63 G CA 0.852 45.729 45.100 -0.371 0.000 0.776 63 G HN 0.495 nan 8.290 nan 0.000 0.542 64 S N 0.190 115.837 115.700 -0.089 0.000 2.377 64 S HA 0.050 4.520 4.470 -0.000 0.000 0.223 64 S C 2.304 176.902 174.600 -0.003 0.000 1.030 64 S CA 0.261 58.444 58.200 -0.028 0.000 0.970 64 S CB -0.112 63.088 63.200 -0.001 0.000 0.830 64 S HN 0.131 nan 8.310 nan 0.000 0.473 65 L N 1.724 122.940 121.223 -0.011 0.000 1.989 65 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 65 L C 2.640 179.523 176.870 0.022 0.000 1.071 65 L CA 1.871 56.711 54.840 0.000 0.000 0.749 65 L CB -1.674 40.341 42.059 -0.073 0.000 0.890 65 L HN 0.306 nan 8.230 nan 0.000 0.431 66 E N 0.270 120.456 120.200 -0.023 0.000 2.058 66 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 66 E C 2.155 178.750 176.600 -0.008 0.000 0.997 66 E CA 1.710 58.097 56.400 -0.021 0.000 0.801 66 E CB -0.152 29.524 29.700 -0.039 0.000 0.746 66 E HN 0.350 nan 8.360 nan 0.000 0.450 67 A N 0.174 122.983 122.820 -0.019 0.000 1.902 67 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 67 A C 2.434 180.010 177.584 -0.014 0.000 1.181 67 A CA 2.544 54.569 52.037 -0.020 0.000 0.623 67 A CB -0.978 18.006 19.000 -0.026 0.000 0.818 67 A HN 0.454 nan 8.150 nan 0.000 0.443 68 S N -0.677 115.031 115.700 0.013 0.000 2.377 68 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 68 S C 2.094 176.657 174.600 -0.062 0.000 1.030 68 S CA 0.978 59.174 58.200 -0.007 0.000 0.970 68 S CB -0.488 62.758 63.200 0.076 0.000 0.830 68 S HN 0.556 nan 8.310 nan 0.000 0.473 69 R N 0.489 121.037 120.500 0.081 0.000 2.081 69 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 69 R C 2.280 178.565 176.300 -0.026 0.000 1.131 69 R CA 1.425 57.568 56.100 0.072 0.000 0.960 69 R CB -0.683 29.746 30.300 0.215 0.000 0.856 69 R HN 0.478 nan 8.270 nan 0.000 0.436 70 L N 1.008 122.224 121.223 -0.012 0.000 1.976 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 70 L C 2.432 179.279 176.870 -0.037 0.000 1.071 70 L CA 2.507 57.336 54.840 -0.017 0.000 0.746 70 L CB -0.868 41.183 42.059 -0.014 0.000 0.890 70 L HN 0.295 nan 8.230 nan 0.000 0.432 71 S N -0.917 114.750 115.700 -0.055 0.000 2.465 71 S HA -0.109 4.361 4.470 -0.000 0.000 0.241 71 S C 1.842 176.390 174.600 -0.087 0.000 1.000 71 S CA 0.895 59.055 58.200 -0.068 0.000 0.964 71 S CB -0.666 62.484 63.200 -0.083 0.000 0.763 71 S HN 0.509 nan 8.310 nan 0.000 0.512 72 A N 2.368 125.116 122.820 -0.121 0.000 1.887 72 A HA 0.142 4.462 4.320 -0.000 0.000 0.210 72 A C 2.194 179.727 177.584 -0.086 0.000 1.221 72 A CA 0.832 52.787 52.037 -0.136 0.000 0.635 72 A CB -0.926 17.919 19.000 -0.259 0.000 0.881 72 A HN 0.611 nan 8.150 nan 0.000 0.456 73 N N -0.354 118.307 118.700 -0.065 0.000 2.244 73 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 73 N C 1.993 177.495 175.510 -0.014 0.000 1.016 73 N CA 0.941 53.981 53.050 -0.016 0.000 0.866 73 N CB -0.156 38.363 38.487 0.053 0.000 0.980 73 N HN 0.459 nan 8.380 nan 0.000 0.430 74 R N -0.299 120.195 120.500 -0.009 0.000 2.120 74 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 74 R C 1.976 178.270 176.300 -0.011 0.000 1.123 74 R CA 1.373 57.471 56.100 -0.004 0.000 0.975 74 R CB -0.261 30.037 30.300 -0.002 0.000 0.866 74 R HN 0.370 nan 8.270 nan 0.000 0.446 75 H N 0.232 119.230 119.070 -0.119 0.000 2.372 75 H HA 0.048 4.604 4.556 -0.000 0.000 0.301 75 H C 1.957 177.167 175.328 -0.196 0.000 1.065 75 H CA 1.469 57.431 56.048 -0.144 0.000 1.364 75 H CB -0.134 29.536 29.762 -0.153 0.000 1.406 75 H HN 0.097 nan 8.280 nan 0.000 0.521 76 L N -0.109 120.965 121.223 -0.248 0.000 2.127 76 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 76 L C 2.295 178.972 176.870 -0.322 0.000 1.089 76 L CA 1.161 55.725 54.840 -0.458 0.000 0.757 76 L CB -0.374 41.239 42.059 -0.743 0.000 0.899 76 L HN 0.372 nan 8.230 nan 0.000 0.434 77 I N -0.059 120.424 120.570 -0.144 0.000 2.163 77 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 77 I C 2.702 178.748 176.117 -0.118 0.000 1.081 77 I CA 1.335 62.611 61.300 -0.041 0.000 1.353 77 I CB -0.308 37.694 38.000 0.004 0.000 1.054 77 I HN 0.251 nan 8.210 nan 0.000 0.407 78 K N 0.725 121.019 120.400 -0.177 0.000 2.209 78 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 78 K C 1.660 178.087 176.600 -0.289 0.000 1.048 78 K CA 1.386 57.554 56.287 -0.199 0.000 0.940 78 K CB 0.169 32.556 32.500 -0.188 0.000 0.729 78 K HN 0.259 nan 8.250 nan 0.000 0.451 79 E N -0.214 119.717 120.200 -0.449 0.000 2.431 79 E HA 0.055 4.405 4.350 -0.000 0.000 0.200 79 E C 1.382 177.720 176.600 -0.436 0.000 0.995 79 E CA 0.347 56.405 56.400 -0.570 0.000 0.915 79 E CB 0.644 29.747 29.700 -0.996 0.000 0.930 79 E HN 0.349 nan 8.360 nan 0.000 0.496 80 L N -0.754 120.308 121.223 -0.269 0.000 2.966 80 L HA 0.339 4.679 4.340 -0.000 0.000 0.262 80 L C 0.661 177.531 176.870 0.000 0.000 1.165 80 L CA 0.089 54.869 54.840 -0.100 0.000 0.978 80 L CB 0.798 42.852 42.059 -0.009 0.000 1.337 80 L HN 0.020 nan 8.230 nan 0.000 0.563 81 G N 1.116 109.900 108.800 -0.025 0.000 2.690 81 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 81 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 81 G C 0.099 175.031 174.900 0.054 0.000 1.277 81 G CA -0.513 44.591 45.100 0.006 0.000 0.799 81 G HN 0.310 nan 8.290 nan 0.000 0.613 82 E N 0.249 120.467 120.200 0.030 0.000 2.510 82 E HA -0.014 4.336 4.350 -0.000 0.000 0.202 82 E C 1.137 177.754 176.600 0.029 0.000 1.072 82 E CA 1.323 57.745 56.400 0.036 0.000 0.883 82 E CB 0.105 29.814 29.700 0.016 0.000 0.818 82 E HN 0.660 nan 8.360 nan 0.000 0.548 83 E N -0.420 119.799 120.200 0.031 0.000 2.933 83 E HA 0.106 4.456 4.350 -0.000 0.000 0.175 83 E C 0.310 176.914 176.600 0.008 0.000 0.932 83 E CA -0.364 56.032 56.400 -0.006 0.000 1.340 83 E CB 0.985 30.681 29.700 -0.007 0.000 1.025 83 E HN 0.143 nan 8.360 nan 0.000 0.461 84 G N 1.285 110.141 108.800 0.092 0.000 2.670 84 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.233 84 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.233 84 G C -0.115 174.861 174.900 0.126 0.000 1.251 84 G CA -0.009 45.192 45.100 0.168 0.000 0.849 84 G HN 0.076 nan 8.290 nan 0.000 0.588 85 D N 0.297 120.807 120.400 0.183 0.000 2.508 85 D HA 0.402 5.042 4.640 -0.000 0.000 0.224 85 D C -0.348 176.212 176.300 0.434 0.000 1.171 85 D CA 0.005 54.131 54.000 0.210 0.000 1.006 85 D CB -0.492 40.398 40.800 0.149 0.000 1.073 85 D HN 0.428 nan 8.370 nan 0.000 0.513 86 Y N -0.639 119.811 120.300 0.250 0.000 2.713 86 Y HA 0.501 5.051 4.550 -0.000 0.000 0.335 86 Y C -1.948 173.944 175.900 -0.013 0.000 1.222 86 Y CA -1.441 56.709 58.100 0.084 0.000 1.061 86 Y CB 0.868 39.343 38.460 0.025 0.000 1.314 86 Y HN 0.058 nan 8.280 nan 0.000 0.453 87 K N 2.323 122.726 120.400 0.005 0.000 2.557 87 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 87 K C -2.030 174.749 176.600 0.299 0.000 0.933 87 K CA -0.910 55.397 56.287 0.034 0.000 0.820 87 K CB 2.776 35.244 32.500 -0.054 0.000 1.330 87 K HN 1.001 nan 8.250 nan 0.000 0.432 88 M N 1.750 121.540 119.600 0.317 0.000 2.530 88 M HA 0.453 4.933 4.480 -0.000 0.000 0.307 88 M C -1.594 174.882 176.300 0.292 0.000 1.161 88 M CA -0.096 55.392 55.300 0.313 0.000 0.903 88 M CB 2.839 35.626 32.600 0.311 0.000 1.711 88 M HN 0.799 nan 8.290 nan 0.000 0.451 89 T N 4.099 118.834 114.554 0.303 0.000 2.886 89 T HA 0.522 4.872 4.350 -0.000 0.000 0.292 89 T C -1.523 173.278 174.700 0.170 0.000 1.012 89 T CA -0.590 61.655 62.100 0.241 0.000 0.982 89 T CB 1.632 70.646 68.868 0.243 0.000 1.018 89 T HN 0.612 nan 8.240 nan 0.000 0.451 90 L N 4.554 125.784 121.223 0.012 0.000 2.264 90 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 90 L C 1.434 178.209 176.870 -0.158 0.000 1.039 90 L CA -0.401 54.220 54.840 -0.365 0.000 0.829 90 L CB 0.421 42.141 42.059 -0.565 0.000 1.211 90 L HN 0.625 nan 8.230 nan 0.000 0.427 91 R N 2.011 122.438 120.500 -0.122 0.000 2.240 91 R HA 0.152 4.492 4.340 -0.000 0.000 0.203 91 R C -0.142 176.230 176.300 0.120 0.000 1.011 91 R CA 0.051 56.188 56.100 0.062 0.000 1.007 91 R CB -0.187 30.156 30.300 0.071 0.000 0.911 91 R HN 0.346 nan 8.270 nan 0.000 0.468 92 K N 1.383 121.759 120.400 -0.040 0.000 2.118 92 K HA 0.323 4.643 4.320 -0.000 0.000 0.267 92 K C -0.832 175.758 176.600 -0.017 0.000 0.991 92 K CA -0.543 55.775 56.287 0.052 0.000 0.916 92 K CB 0.814 33.292 32.500 -0.037 0.000 1.041 92 K HN -0.119 nan 8.250 nan 0.000 0.455 93 F N 2.337 122.264 119.950 -0.039 0.000 2.520 93 F HA 0.289 4.816 4.527 -0.000 0.000 0.322 93 F C -1.747 173.843 175.800 -0.350 0.000 1.103 93 F CA -2.452 55.434 58.000 -0.191 0.000 0.926 93 F CB 1.746 40.489 39.000 -0.428 0.000 1.154 93 F HN 0.288 nan 8.300 nan 0.000 0.453 94 P HA 0.071 nan 4.420 nan 0.000 0.263 94 P C 0.082 177.292 177.300 -0.149 0.000 1.601 94 P CA 0.263 63.307 63.100 -0.092 0.000 1.161 94 P CB 0.051 31.729 31.700 -0.037 0.000 1.730 95 H N 0.541 119.650 119.070 0.065 0.000 2.465 95 H HA 0.022 4.578 4.556 -0.000 0.000 0.289 95 H C 0.921 176.257 175.328 0.013 0.000 1.022 95 H CA 0.548 56.613 56.048 0.029 0.000 1.340 95 H CB 0.185 29.965 29.762 0.029 0.000 1.437 95 H HN 0.372 nan 8.280 nan 0.000 0.539 96 Q N 1.959 121.845 119.800 0.144 0.000 2.286 96 Q HA 0.159 4.499 4.340 -0.000 0.000 0.267 96 Q C -0.765 175.283 176.000 0.081 0.000 1.028 96 Q CA -0.084 55.791 55.803 0.120 0.000 0.901 96 Q CB 0.539 29.350 28.738 0.123 0.000 1.183 96 Q HN -0.048 nan 8.270 nan 0.000 0.392 97 V N 6.419 126.392 119.914 0.098 0.000 2.583 97 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 97 V C 0.143 176.355 176.094 0.195 0.000 1.051 97 V CA -0.329 62.025 62.300 0.090 0.000 1.010 97 V CB 0.721 32.538 31.823 -0.011 0.000 0.988 97 V HN 0.724 nan 8.190 nan 0.000 0.478 98 L N 5.995 127.252 121.223 0.058 0.000 2.325 98 L HA 0.680 5.020 4.340 -0.000 0.000 0.278 98 L C 0.143 177.029 176.870 0.026 0.000 1.023 98 L CA -0.674 54.164 54.840 -0.004 0.000 0.811 98 L CB 1.637 43.484 42.059 -0.352 0.000 1.249 98 L HN 0.589 nan 8.230 nan 0.000 0.431 99 R N 1.046 121.594 120.500 0.081 0.000 2.902 99 R HA 0.705 5.045 4.340 -0.000 0.000 0.258 99 R C -1.115 175.265 176.300 0.132 0.000 1.071 99 R CA -0.917 55.195 56.100 0.021 0.000 1.024 99 R CB 2.282 32.461 30.300 -0.202 0.000 1.184 99 R HN 0.573 nan 8.270 nan 0.000 0.492 100 E N 0.798 121.024 120.200 0.044 0.000 2.321 100 E HA 0.109 4.459 4.350 -0.000 0.000 0.281 100 E C -1.625 174.971 176.600 -0.007 0.000 0.910 100 E CA -0.644 55.794 56.400 0.063 0.000 0.770 100 E CB 1.512 31.286 29.700 0.124 0.000 1.225 100 E HN 0.454 nan 8.360 nan 0.000 0.417 101 N N 4.225 122.911 118.700 -0.024 0.000 2.868 101 N HA 0.112 4.852 4.740 -0.000 0.000 0.252 101 N C -0.913 174.596 175.510 -0.002 0.000 1.130 101 N CA -0.249 52.787 53.050 -0.023 0.000 1.026 101 N CB 0.262 38.729 38.487 -0.033 0.000 1.335 101 N HN 0.411 nan 8.380 nan 0.000 0.516 115 G N 1.930 110.737 108.800 0.011 0.000 2.665 115 G HA2 0.169 4.129 3.960 -0.000 0.000 0.204 115 G HA3 0.169 4.129 3.960 -0.000 0.000 0.204 115 G C 0.791 175.696 174.900 0.008 0.000 1.883 115 G CA -0.071 45.033 45.100 0.007 0.000 0.734 115 G HN 0.388 nan 8.290 nan 0.000 0.811 116 M N 1.299 120.904 119.600 0.008 0.000 2.494 116 M HA 0.318 4.798 4.480 -0.000 0.000 0.232 116 M C 0.993 177.303 176.300 0.017 0.000 1.137 116 M CA -0.221 55.085 55.300 0.010 0.000 1.012 116 M CB -0.409 32.194 32.600 0.005 0.000 1.567 116 M HN 0.274 nan 8.290 nan 0.000 0.486 117 R N 1.101 121.612 120.500 0.018 0.000 2.389 117 R HA 0.372 4.712 4.340 -0.000 0.000 0.295 117 R C 0.405 176.724 176.300 0.032 0.000 1.075 117 R CA 0.687 56.800 56.100 0.022 0.000 1.005 117 R CB 0.429 30.739 30.300 0.017 0.000 0.987 117 R HN 0.290 nan 8.270 nan 0.000 0.452 118 A N 3.145 125.988 122.820 0.040 0.000 2.560 118 A HA -0.247 4.073 4.320 -0.000 0.000 0.299 118 A C 1.107 178.739 177.584 0.080 0.000 1.484 118 A CA 1.002 53.075 52.037 0.059 0.000 0.749 118 A CB -1.783 17.247 19.000 0.049 0.000 1.072 118 A HN 1.028 nan 8.150 nan 0.000 0.426 119 A N -0.384 122.483 122.820 0.078 0.000 2.168 119 A HA 0.337 4.657 4.320 -0.000 0.000 0.215 119 A C 0.686 178.319 177.584 0.082 0.000 1.152 119 A CA 0.655 52.730 52.037 0.063 0.000 0.716 119 A CB -0.213 18.807 19.000 0.033 0.000 0.794 119 A HN 1.661 nan 8.150 nan 0.000 0.465 120 F N 1.792 121.737 119.950 -0.008 0.000 2.512 120 F HA 0.269 4.796 4.527 -0.000 0.000 0.406 120 F C 1.241 177.044 175.800 0.004 0.000 0.990 120 F CA 0.091 58.082 58.000 -0.014 0.000 1.137 120 F CB -0.043 38.950 39.000 -0.013 0.000 0.960 120 F HN 0.177 nan 8.300 nan 0.000 0.533 121 G N 6.189 114.717 108.800 -0.453 0.000 2.594 121 G HA2 0.215 4.175 3.960 -0.000 0.000 0.243 121 G HA3 0.215 4.175 3.960 -0.000 0.000 0.243 121 G C -0.670 174.126 174.900 -0.173 0.000 1.229 121 G CA -0.806 44.140 45.100 -0.258 0.000 0.843 121 G HN 0.882 nan 8.290 nan 0.000 0.578 122 K N 0.081 120.461 120.400 -0.034 0.000 2.098 122 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 122 K C -0.219 176.397 176.600 0.026 0.000 0.999 122 K CA -0.790 55.516 56.287 0.032 0.000 0.924 122 K CB 1.301 33.830 32.500 0.047 0.000 1.028 122 K HN 0.290 nan 8.250 nan 0.000 0.466 123 I N 2.576 123.185 120.570 0.065 0.000 2.533 123 I HA -0.067 4.103 4.170 -0.000 0.000 0.284 123 I C 0.864 177.001 176.117 0.033 0.000 1.109 123 I CA -0.272 61.066 61.300 0.065 0.000 1.412 123 I CB 1.161 39.212 38.000 0.084 0.000 1.396 123 I HN 0.660 nan 8.210 nan 0.000 0.543 124 V N 2.189 122.109 119.914 0.010 0.000 3.485 124 V HA 0.689 4.809 4.120 -0.000 0.000 0.280 124 V C 0.519 176.593 176.094 -0.033 0.000 1.495 124 V CA 0.453 62.750 62.300 -0.004 0.000 1.018 124 V CB -0.007 31.822 31.823 0.009 0.000 0.818 124 V HN 0.893 nan 8.190 nan 0.000 0.436 125 G N 0.421 109.179 108.800 -0.070 0.000 2.341 125 G HA2 0.554 4.514 3.960 -0.000 0.000 0.299 125 G HA3 0.554 4.514 3.960 -0.000 0.000 0.299 125 G C -0.842 173.974 174.900 -0.139 0.000 1.274 125 G CA 0.300 45.348 45.100 -0.086 0.000 0.853 125 G HN 0.906 nan 8.290 nan 0.000 0.493 126 T N -2.748 111.701 114.554 -0.175 0.000 2.900 126 T HA 0.951 5.301 4.350 -0.000 0.000 0.303 126 T C -0.401 174.287 174.700 -0.020 0.000 1.142 126 T CA 0.159 62.177 62.100 -0.136 0.000 1.007 126 T CB 1.746 70.473 68.868 -0.236 0.000 1.156 126 T HN 2.317 nan 8.240 nan 0.000 0.490 127 A N 0.840 123.661 122.820 0.002 0.000 2.594 127 A HA 0.987 5.307 4.320 -0.000 0.000 0.291 127 A C -0.769 176.839 177.584 0.040 0.000 1.105 127 A CA -0.786 51.273 52.037 0.036 0.000 0.694 127 A CB 1.295 20.319 19.000 0.039 0.000 1.291 127 A HN 1.710 nan 8.150 nan 0.000 0.410 128 A N 0.745 123.587 122.820 0.037 0.000 2.317 128 A HA 0.719 5.039 4.320 -0.000 0.000 0.327 128 A C -0.118 177.498 177.584 0.054 0.000 1.178 128 A CA -0.599 51.465 52.037 0.045 0.000 0.817 128 A CB 0.588 19.595 19.000 0.012 0.000 1.189 128 A HN 0.716 nan 8.150 nan 0.000 0.489 129 R N 1.397 121.942 120.500 0.076 0.000 2.221 129 R HA 0.494 4.834 4.340 -0.000 0.000 0.327 129 R C -1.236 175.093 176.300 0.050 0.000 1.033 129 R CA -0.258 55.880 56.100 0.064 0.000 0.887 129 R CB 1.310 31.654 30.300 0.074 0.000 1.057 129 R HN 0.453 nan 8.270 nan 0.000 0.455 130 V N 4.180 124.113 119.914 0.032 0.000 2.487 130 V HA 0.185 4.305 4.120 -0.000 0.000 0.298 130 V C -0.157 175.947 176.094 0.016 0.000 1.028 130 V CA -1.016 61.294 62.300 0.018 0.000 0.860 130 V CB 1.782 33.603 31.823 -0.002 0.000 0.991 130 V HN 0.618 nan 8.190 nan 0.000 0.427 131 Q N 2.433 122.243 119.800 0.016 0.000 2.299 131 Q HA 0.585 4.925 4.340 -0.000 0.000 0.246 131 Q C 0.367 176.370 176.000 0.005 0.000 0.935 131 Q CA -0.317 55.494 55.803 0.013 0.000 0.887 131 Q CB 1.695 30.442 28.738 0.015 0.000 1.223 131 Q HN 0.901 nan 8.270 nan 0.000 0.439 132 A N 0.511 123.333 122.820 0.003 0.000 2.540 132 A HA 0.394 4.714 4.320 -0.000 0.000 0.239 132 A C 1.180 178.762 177.584 -0.003 0.000 1.061 132 A CA 0.932 52.968 52.037 -0.003 0.000 0.758 132 A CB -0.462 18.536 19.000 -0.004 0.000 0.991 132 A HN 1.021 nan 8.150 nan 0.000 0.502 133 G N 1.235 110.031 108.800 -0.007 0.000 2.176 133 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.253 133 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.253 133 G C 0.043 174.942 174.900 -0.002 0.000 0.979 133 G CA 0.492 45.590 45.100 -0.004 0.000 0.641 133 G HN 0.873 nan 8.290 nan 0.000 0.530 134 E N 0.261 120.458 120.200 -0.005 0.000 2.283 134 E HA 0.429 4.779 4.350 -0.000 0.000 0.267 134 E C 0.171 176.760 176.600 -0.018 0.000 1.045 134 E CA -0.519 55.878 56.400 -0.005 0.000 0.884 134 E CB 0.575 30.273 29.700 -0.003 0.000 1.106 134 E HN 0.493 nan 8.360 nan 0.000 0.408 135 Q N 1.779 121.569 119.800 -0.017 0.000 2.314 135 Q HA 0.114 4.454 4.340 -0.000 0.000 0.257 135 Q C 0.287 176.242 176.000 -0.074 0.000 0.975 135 Q CA -0.236 55.547 55.803 -0.034 0.000 0.933 135 Q CB 1.296 30.029 28.738 -0.009 0.000 1.195 135 Q HN 0.390 nan 8.270 nan 0.000 0.426 136 L N 2.719 123.871 121.223 -0.118 0.000 2.145 136 L HA 0.272 4.612 4.340 -0.000 0.000 0.201 136 L C -0.440 176.168 176.870 -0.437 0.000 1.075 136 L CA 1.552 56.238 54.840 -0.257 0.000 0.773 136 L CB 0.439 42.368 42.059 -0.217 0.000 0.936 136 L HN 0.483 nan 8.230 nan 0.000 0.451 137 F N -0.965 118.856 119.950 -0.215 0.000 2.546 137 F HA 0.565 5.092 4.527 -0.000 0.000 0.320 137 F C -0.156 175.533 175.800 -0.186 0.000 1.076 137 F CA -0.656 57.208 58.000 -0.226 0.000 0.928 137 F CB 2.024 40.772 39.000 -0.420 0.000 1.189 137 F HN -0.396 nan 8.300 nan 0.000 0.465 138 T N 2.068 116.724 114.554 0.170 0.000 3.011 138 T HA 0.691 5.041 4.350 -0.000 0.000 0.303 138 T C -0.998 173.682 174.700 -0.033 0.000 0.997 138 T CA -0.631 61.492 62.100 0.039 0.000 1.007 138 T CB 1.349 70.183 68.868 -0.056 0.000 1.017 138 T HN 0.733 nan 8.240 nan 0.000 0.443 139 A N 3.010 125.789 122.820 -0.069 0.000 2.330 139 A HA 0.922 5.242 4.320 -0.000 0.000 0.329 139 A C -1.732 175.530 177.584 -0.536 0.000 1.135 139 A CA -0.710 51.232 52.037 -0.158 0.000 0.817 139 A CB 0.999 19.969 19.000 -0.051 0.000 1.269 139 A HN 0.791 nan 8.150 nan 0.000 0.469 140 Y N -0.081 120.160 120.300 -0.098 0.000 2.361 140 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 140 Y C 0.469 176.144 175.900 -0.375 0.000 0.965 140 Y CA -0.669 57.274 58.100 -0.261 0.000 1.091 140 Y CB 1.865 40.045 38.460 -0.466 0.000 1.182 140 Y HN 1.048 nan 8.280 nan 0.000 0.450 141 C N 0.270 119.614 119.300 0.074 0.000 3.311 141 C HA 0.641 5.101 4.460 -0.000 0.000 0.366 141 C C -1.114 174.121 174.990 0.409 0.000 1.694 141 C CA -1.073 58.110 59.018 0.275 0.000 1.244 141 C CB 1.534 29.352 27.740 0.129 0.000 2.038 141 C HN 0.772 nan 8.230 nan 0.000 0.436 142 N N 0.504 119.388 118.700 0.307 0.000 2.489 142 N HA 0.377 5.117 4.740 -0.000 0.000 0.284 142 N C 1.263 176.843 175.510 0.116 0.000 1.158 142 N CA -0.429 52.737 53.050 0.194 0.000 0.965 142 N CB 1.712 40.283 38.487 0.140 0.000 1.195 142 N HN 0.643 nan 8.380 nan 0.000 0.506 143 V N 1.377 121.340 119.914 0.081 0.000 2.439 143 V HA -0.279 3.841 4.120 -0.000 0.000 0.253 143 V C 1.894 178.004 176.094 0.026 0.000 1.074 143 V CA 1.787 64.115 62.300 0.046 0.000 1.076 143 V CB -0.640 31.204 31.823 0.035 0.000 0.664 143 V HN 0.648 nan 8.190 nan 0.000 0.461 144 E N 0.374 120.597 120.200 0.037 0.000 2.028 144 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 144 E C 1.295 177.902 176.600 0.013 0.000 0.988 144 E CA 1.356 57.770 56.400 0.024 0.000 0.799 144 E CB -0.263 29.465 29.700 0.047 0.000 0.755 144 E HN 0.637 nan 8.360 nan 0.000 0.447 145 D N 0.506 120.946 120.400 0.067 0.000 2.344 145 D HA 0.084 4.724 4.640 -0.000 0.000 0.242 145 D C 1.103 177.401 176.300 -0.003 0.000 1.159 145 D CA 0.190 54.251 54.000 0.101 0.000 0.859 145 D CB 0.329 41.218 40.800 0.149 0.000 0.925 145 D HN 0.133 nan 8.370 nan 0.000 0.510 146 A N 0.848 123.640 122.820 -0.048 0.000 1.929 146 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 146 A C 2.010 179.519 177.584 -0.125 0.000 1.176 146 A CA 0.857 52.851 52.037 -0.071 0.000 0.628 146 A CB 0.029 19.003 19.000 -0.043 0.000 0.816 146 A HN -0.011 nan 8.150 nan 0.000 0.444 147 E N -0.345 119.744 120.200 -0.185 0.000 2.358 147 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 147 E C 1.485 177.962 176.600 -0.205 0.000 1.010 147 E CA 0.577 56.853 56.400 -0.207 0.000 0.856 147 E CB -0.320 29.235 29.700 -0.242 0.000 0.795 147 E HN 0.701 nan 8.360 nan 0.000 0.504 148 H N -0.255 118.760 119.070 -0.093 0.000 2.415 148 H HA 0.021 4.577 4.556 -0.000 0.000 0.297 148 H C 2.183 177.412 175.328 -0.165 0.000 1.048 148 H CA 0.706 56.699 56.048 -0.091 0.000 1.365 148 H CB -0.236 29.442 29.762 -0.139 0.000 1.421 148 H HN 0.019 nan 8.280 nan 0.000 0.533 149 V N 1.357 121.173 119.914 -0.163 0.000 2.548 149 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 149 V C 1.895 177.637 176.094 -0.586 0.000 1.055 149 V CA 1.535 63.565 62.300 -0.450 0.000 1.065 149 V CB -0.202 31.327 31.823 -0.491 0.000 0.681 149 V HN 0.238 nan 8.190 nan 0.000 0.462 150 K N -0.302 119.907 120.400 -0.319 0.000 2.211 150 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 150 K C 2.074 178.588 176.600 -0.144 0.000 1.050 150 K CA 1.518 57.688 56.287 -0.194 0.000 0.945 150 K CB -0.045 32.401 32.500 -0.089 0.000 0.732 150 K HN 0.412 nan 8.250 nan 0.000 0.451 151 E N 0.881 120.994 120.200 -0.145 0.000 2.158 151 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 151 E C 1.655 178.083 176.600 -0.287 0.000 0.982 151 E CA 0.954 57.248 56.400 -0.177 0.000 0.823 151 E CB -0.001 29.645 29.700 -0.091 0.000 0.766 151 E HN 0.253 nan 8.360 nan 0.000 0.468 152 A N -0.110 122.581 122.820 -0.216 0.000 1.930 152 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 152 A C 2.167 179.687 177.584 -0.107 0.000 1.175 152 A CA 1.051 52.970 52.037 -0.195 0.000 0.627 152 A CB -0.880 18.008 19.000 -0.187 0.000 0.815 152 A HN 0.394 nan 8.150 nan 0.000 0.443 153 F N -0.824 118.974 119.950 -0.252 0.000 2.186 153 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 153 F C 2.673 178.232 175.800 -0.402 0.000 1.090 153 F CA 0.924 58.773 58.000 -0.252 0.000 1.307 153 F CB -0.108 38.828 39.000 -0.107 0.000 1.019 153 F HN 0.200 nan 8.300 nan 0.000 0.489 154 R N 1.170 121.496 120.500 -0.290 0.000 2.091 154 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 154 R C 2.167 177.928 176.300 -0.899 0.000 1.136 154 R CA 1.343 56.939 56.100 -0.840 0.000 0.959 154 R CB -0.174 29.877 30.300 -0.414 0.000 0.856 154 R HN 0.255 nan 8.270 nan 0.000 0.437 155 R N -0.528 119.684 120.500 -0.481 0.000 2.148 155 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 155 R C 2.222 178.353 176.300 -0.282 0.000 1.088 155 R CA 0.964 56.852 56.100 -0.353 0.000 0.985 155 R CB -0.121 30.005 30.300 -0.291 0.000 0.880 155 R HN 0.210 nan 8.270 nan 0.000 0.451 156 A N 1.396 124.054 122.820 -0.271 0.000 1.872 156 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 156 A C 1.867 179.412 177.584 -0.065 0.000 1.187 156 A CA 1.076 52.998 52.037 -0.192 0.000 0.614 156 A CB -0.630 18.189 19.000 -0.302 0.000 0.826 156 A HN 0.522 nan 8.150 nan 0.000 0.442 157 Y N -0.730 119.543 120.300 -0.046 0.000 2.632 157 Y HA 0.166 4.716 4.550 -0.000 0.000 0.301 157 Y C 1.205 177.095 175.900 -0.018 0.000 1.172 157 Y CA 0.138 58.224 58.100 -0.023 0.000 1.328 157 Y CB -0.972 37.475 38.460 -0.022 0.000 1.016 157 Y HN 0.212 nan 8.280 nan 0.000 0.529 158 N N 0.939 119.700 118.700 0.102 0.000 2.336 158 N HA 0.023 4.763 4.740 -0.000 0.000 0.189 158 N C 0.466 176.006 175.510 0.050 0.000 1.113 158 N CA 0.328 53.437 53.050 0.099 0.000 0.858 158 N CB 0.142 38.614 38.487 -0.025 0.000 0.970 158 N HN 0.542 nan 8.380 nan 0.000 0.471 159 K N 0.366 120.793 120.400 0.044 0.000 2.469 159 K HA 0.275 4.595 4.320 -0.000 0.000 0.204 159 K C 0.082 176.709 176.600 0.045 0.000 1.047 159 K CA 0.042 56.346 56.287 0.028 0.000 1.072 159 K CB 1.050 33.549 32.500 -0.001 0.000 0.863 159 K HN 0.145 nan 8.250 nan 0.000 0.530 160 I N -3.391 117.221 120.570 0.070 0.000 2.608 160 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 160 I C 0.978 177.128 176.117 0.055 0.000 1.049 160 I CA -0.896 60.442 61.300 0.063 0.000 1.063 160 I CB 1.974 40.022 38.000 0.079 0.000 1.248 160 I HN -0.228 nan 8.210 nan 0.000 0.424 161 T N 2.394 116.972 114.554 0.040 0.000 2.594 161 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 161 T C -1.116 173.595 174.700 0.018 0.000 1.070 161 T CA 1.851 63.968 62.100 0.030 0.000 1.166 161 T CB -1.614 67.271 68.868 0.029 0.000 0.862 161 T HN 0.673 nan 8.240 nan 0.000 0.436 162 P HA 0.345 nan 4.420 nan 0.000 0.276 162 P C -0.684 176.591 177.300 -0.042 0.000 1.252 162 P CA -0.160 62.933 63.100 -0.012 0.000 0.802 162 P CB 0.741 32.434 31.700 -0.011 0.000 1.035 163 S N -0.004 115.649 115.700 -0.078 0.000 2.592 163 S HA 0.370 4.840 4.470 -0.000 0.000 0.271 163 S C 0.199 174.697 174.600 -0.170 0.000 1.326 163 S CA -0.277 57.827 58.200 -0.160 0.000 1.024 163 S CB 0.054 63.170 63.200 -0.140 0.000 0.921 163 S HN 0.540 nan 8.310 nan 0.000 0.527 164 C N 1.246 120.370 119.300 -0.293 0.000 3.213 164 C HA 0.674 5.134 4.460 -0.000 0.000 0.319 164 C C -0.229 174.646 174.990 -0.191 0.000 1.386 164 C CA -1.103 57.799 59.018 -0.193 0.000 1.494 164 C CB 1.505 29.180 27.740 -0.109 0.000 1.905 164 C HN 0.831 nan 8.230 nan 0.000 0.456 165 R N 0.582 121.034 120.500 -0.079 0.000 2.599 165 R HA 0.671 5.011 4.340 -0.000 0.000 0.295 165 R C -1.399 174.922 176.300 0.035 0.000 0.963 165 R CA -0.393 55.688 56.100 -0.031 0.000 0.883 165 R CB 1.355 31.644 30.300 -0.018 0.000 1.171 165 R HN 0.586 nan 8.270 nan 0.000 0.450 166 I N 3.010 123.637 120.570 0.095 0.000 2.291 166 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 166 I C 0.040 176.231 176.117 0.124 0.000 1.050 166 I CA -0.256 61.151 61.300 0.177 0.000 1.245 166 I CB 0.829 38.983 38.000 0.256 0.000 1.405 166 I HN 0.334 nan 8.210 nan 0.000 0.478 167 K N 6.175 126.640 120.400 0.108 0.000 2.206 167 K HA 0.503 4.823 4.320 -0.000 0.000 0.264 167 K C -1.075 175.574 176.600 0.081 0.000 0.967 167 K CA -0.592 55.740 56.287 0.075 0.000 0.844 167 K CB 1.850 34.379 32.500 0.048 0.000 1.099 167 K HN 0.308 nan 8.250 nan 0.000 0.441 168 V N 4.600 124.550 119.914 0.060 0.000 2.389 168 V HA 0.035 4.155 4.120 -0.000 0.000 0.264 168 V C 0.836 176.958 176.094 0.046 0.000 1.049 168 V CA -0.117 62.213 62.300 0.050 0.000 0.932 168 V CB 0.828 32.673 31.823 0.037 0.000 1.011 168 V HN 0.906 nan 8.190 nan 0.000 0.475 169 E N 4.570 124.799 120.200 0.049 0.000 2.041 169 E HA 0.128 4.478 4.350 -0.000 0.000 0.202 169 E C 0.952 177.588 176.600 0.061 0.000 0.945 169 E CA 0.744 57.176 56.400 0.053 0.000 0.878 169 E CB 0.182 29.918 29.700 0.059 0.000 0.886 169 E HN 0.507 nan 8.360 nan 0.000 0.487 170 R N 0.365 120.912 120.500 0.079 0.000 2.325 170 R HA 0.490 4.830 4.340 -0.000 0.000 0.323 170 R C -0.578 175.770 176.300 0.080 0.000 1.177 170 R CA 0.522 56.675 56.100 0.088 0.000 1.018 170 R CB 0.034 30.409 30.300 0.125 0.000 1.070 170 R HN 0.331 nan 8.270 nan 0.000 0.495 171 G N 1.902 110.738 108.800 0.061 0.000 2.093 171 G HA2 0.055 4.015 3.960 -0.000 0.000 0.298 171 G HA3 0.055 4.015 3.960 -0.000 0.000 0.298 171 G C -0.351 174.572 174.900 0.038 0.000 1.713 171 G CA -0.631 44.500 45.100 0.052 0.000 0.907 171 G HN 0.557 nan 8.290 nan 0.000 0.702 172 E N 0.649 120.869 120.200 0.034 0.000 2.759 172 E HA 0.088 4.438 4.350 -0.000 0.000 0.220 172 E C -0.403 176.210 176.600 0.020 0.000 0.974 172 E CA -0.234 56.182 56.400 0.026 0.000 1.148 172 E CB 1.279 30.994 29.700 0.025 0.000 1.059 172 E HN 0.459 nan 8.360 nan 0.000 0.493 173 E N 1.917 122.130 120.200 0.021 0.000 1.814 173 E HA 0.199 4.549 4.350 -0.000 0.000 0.264 173 E C -0.516 176.089 176.600 0.009 0.000 1.179 173 E CA 0.282 56.691 56.400 0.015 0.000 0.972 173 E CB 0.112 29.822 29.700 0.017 0.000 1.077 173 E HN 0.166 nan 8.360 nan 0.000 0.417 174 L N 0.000 121.228 121.223 0.008 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.842 54.840 0.004 0.000 0.813 174 L CB 0.000 42.063 42.059 0.006 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502