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 1nvu_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTGG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 T N 1.613 116.115 114.554 -0.087 0.000 2.884 2 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 2 T C -0.486 174.017 174.700 -0.328 0.000 0.998 2 T CA -0.113 61.845 62.100 -0.237 0.000 1.124 2 T CB 0.965 69.639 68.868 -0.323 0.000 0.931 2 T HN 0.636 nan 8.240 nan 0.000 0.531 3 E N 1.619 121.599 120.200 -0.367 0.000 2.204 3 E HA 0.391 4.741 4.350 -0.000 0.000 0.276 3 E C -1.478 174.869 176.600 -0.422 0.000 0.974 3 E CA -0.702 55.543 56.400 -0.258 0.000 0.815 3 E CB 0.720 30.345 29.700 -0.125 0.000 1.119 3 E HN 0.573 nan 8.360 nan 0.000 0.393 4 Y N 2.083 122.389 120.300 0.011 0.000 2.361 4 Y HA 0.318 4.867 4.550 -0.000 0.000 0.337 4 Y C -0.450 175.451 175.900 0.003 0.000 0.965 4 Y CA -0.946 57.160 58.100 0.010 0.000 1.091 4 Y CB 1.849 40.323 38.460 0.023 0.000 1.182 4 Y HN 0.281 nan 8.280 nan 0.000 0.450 5 K N 5.201 125.671 120.400 0.116 0.000 2.268 5 K HA 0.508 4.828 4.320 -0.000 0.000 0.276 5 K C -1.120 175.465 176.600 -0.025 0.000 1.080 5 K CA -0.250 56.060 56.287 0.038 0.000 0.910 5 K CB 0.775 33.276 32.500 0.002 0.000 1.163 5 K HN 0.531 nan 8.250 nan 0.000 0.465 6 L N 2.896 124.116 121.223 -0.005 0.000 2.325 6 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 6 L C -0.297 176.507 176.870 -0.109 0.000 1.023 6 L CA -1.343 53.458 54.840 -0.064 0.000 0.811 6 L CB 1.556 43.666 42.059 0.086 0.000 1.249 6 L HN 0.207 nan 8.230 nan 0.000 0.431 7 V N 3.042 122.799 119.914 -0.262 0.000 2.588 7 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 7 V C -0.154 175.902 176.094 -0.063 0.000 1.042 7 V CA -0.658 61.538 62.300 -0.174 0.000 0.877 7 V CB 2.457 34.119 31.823 -0.269 0.000 0.996 7 V HN 0.445 nan 8.190 nan 0.000 0.425 8 V N 5.774 125.687 119.914 -0.003 0.000 2.370 8 V HA 0.664 4.784 4.120 -0.000 0.000 0.283 8 V C -0.017 176.068 176.094 -0.016 0.000 1.023 8 V CA -0.406 61.886 62.300 -0.014 0.000 0.857 8 V CB 1.509 33.336 31.823 0.007 0.000 0.985 8 V HN 0.769 nan 8.190 nan 0.000 0.443 9 V N 1.983 121.866 119.914 -0.052 0.000 3.126 9 V HA 1.168 5.287 4.120 -0.000 0.000 0.314 9 V C 0.022 175.862 176.094 -0.424 0.000 1.138 9 V CA -0.099 62.091 62.300 -0.184 0.000 1.034 9 V CB 1.690 33.440 31.823 -0.122 0.000 1.075 9 V HN 1.485 nan 8.190 nan 0.000 0.442 10 G N -0.139 108.184 108.800 -0.797 0.000 2.353 10 G HA2 0.606 4.566 3.960 -0.000 0.000 0.308 10 G HA3 0.606 4.566 3.960 -0.000 0.000 0.308 10 G C -0.377 174.390 174.900 -0.221 0.000 1.418 10 G CA -0.095 44.591 45.100 -0.690 0.000 0.966 10 G HN 2.062 nan 8.290 nan 0.000 0.638 11 A N -0.474 122.381 122.820 0.059 0.000 2.507 11 A HA 0.631 4.951 4.320 -0.000 0.000 0.235 11 A C 1.390 179.042 177.584 0.113 0.000 1.070 11 A CA 1.072 53.216 52.037 0.178 0.000 0.768 11 A CB 0.004 19.114 19.000 0.183 0.000 1.011 11 A HN 2.381 nan 8.150 nan 0.000 0.502 12 G N -0.654 108.228 108.800 0.138 0.000 2.432 12 G HA2 0.512 4.472 3.960 -0.000 0.000 0.239 12 G HA3 0.512 4.472 3.960 -0.000 0.000 0.239 12 G C 1.227 176.154 174.900 0.044 0.000 1.291 12 G CA 0.403 45.586 45.100 0.139 0.000 0.863 12 G HN 2.349 nan 8.290 nan 0.000 0.560 13 G N -0.225 108.542 108.800 -0.055 0.000 2.179 13 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 13 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 13 G C 1.288 176.093 174.900 -0.158 0.000 0.977 13 G CA 0.965 45.877 45.100 -0.313 0.000 0.641 13 G HN 1.951 nan 8.290 nan 0.000 0.533 14 V N -2.453 117.431 119.914 -0.050 0.000 2.871 14 V HA 0.541 4.661 4.120 -0.000 0.000 0.256 14 V C 1.904 177.976 176.094 -0.036 0.000 1.082 14 V CA 1.882 64.168 62.300 -0.023 0.000 1.105 14 V CB -0.036 31.798 31.823 0.019 0.000 0.713 14 V HN 2.241 nan 8.190 nan 0.000 0.473 15 G N -0.085 108.699 108.800 -0.026 0.000 2.155 15 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.130 15 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.130 15 G C 0.536 175.442 174.900 0.010 0.000 1.027 15 G CA 0.204 45.305 45.100 0.001 0.000 0.705 15 G HN 0.440 nan 8.290 nan 0.000 0.496 16 K N 0.595 121.000 120.400 0.008 0.000 2.020 16 K HA -0.085 4.235 4.320 -0.000 0.000 0.212 16 K C 2.592 179.215 176.600 0.039 0.000 1.050 16 K CA 1.862 58.157 56.287 0.013 0.000 0.929 16 K CB -0.242 32.264 32.500 0.009 0.000 0.714 16 K HN 0.298 nan 8.250 nan 0.000 0.443 17 S N 0.692 116.421 115.700 0.049 0.000 2.355 17 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 17 S C 2.159 176.758 174.600 -0.002 0.000 1.031 17 S CA 1.150 59.371 58.200 0.036 0.000 0.993 17 S CB -0.243 63.002 63.200 0.075 0.000 0.859 17 S HN 0.447 nan 8.310 nan 0.000 0.453 18 A N 1.426 124.258 122.820 0.021 0.000 1.908 18 A HA -0.037 4.282 4.320 -0.000 0.000 0.218 18 A C 2.123 179.740 177.584 0.054 0.000 1.181 18 A CA 1.184 53.240 52.037 0.031 0.000 0.627 18 A CB -0.757 18.312 19.000 0.115 0.000 0.818 18 A HN 0.445 nan 8.150 nan 0.000 0.445 19 L N -0.833 120.428 121.223 0.063 0.000 2.017 19 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 19 L C 2.841 179.768 176.870 0.095 0.000 1.073 19 L CA 1.864 56.766 54.840 0.104 0.000 0.745 19 L CB -0.835 41.295 42.059 0.119 0.000 0.894 19 L HN 0.371 nan 8.230 nan 0.000 0.432 20 T N -0.008 114.566 114.554 0.034 0.000 2.746 20 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 20 T C 1.877 176.343 174.700 -0.390 0.000 1.039 20 T CA 1.311 63.289 62.100 -0.203 0.000 1.142 20 T CB -0.184 68.531 68.868 -0.255 0.000 0.866 20 T HN 0.192 nan 8.240 nan 0.000 0.444 21 I N 0.927 121.321 120.570 -0.293 0.000 2.394 21 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 21 I C 2.761 178.813 176.117 -0.109 0.000 1.136 21 I CA 0.927 62.093 61.300 -0.223 0.000 1.425 21 I CB -0.283 37.657 38.000 -0.100 0.000 1.079 21 I HN 0.169 nan 8.210 nan 0.000 0.425 22 Q N 1.254 121.011 119.800 -0.071 0.000 2.084 22 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 22 Q C 2.062 178.009 176.000 -0.087 0.000 0.978 22 Q CA 1.779 57.565 55.803 -0.028 0.000 0.844 22 Q CB -0.389 28.355 28.738 0.010 0.000 0.898 22 Q HN 0.448 nan 8.270 nan 0.000 0.426 23 L N -0.471 120.641 121.223 -0.186 0.000 2.056 23 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 23 L C 1.879 178.618 176.870 -0.219 0.000 1.078 23 L CA 1.422 56.093 54.840 -0.283 0.000 0.749 23 L CB -0.368 41.303 42.059 -0.647 0.000 0.901 23 L HN 0.279 nan 8.230 nan 0.000 0.433 24 I N -0.757 119.674 120.570 -0.232 0.000 2.277 24 I HA -0.172 3.997 4.170 -0.000 0.000 0.243 24 I C 1.830 177.916 176.117 -0.051 0.000 1.094 24 I CA 1.368 62.581 61.300 -0.144 0.000 1.393 24 I CB -1.033 36.857 38.000 -0.183 0.000 1.078 24 I HN 0.475 nan 8.210 nan 0.000 0.417 25 Q N -0.320 119.464 119.800 -0.027 0.000 2.189 25 Q HA 0.163 4.503 4.340 -0.000 0.000 0.223 25 Q C -0.429 175.603 176.000 0.054 0.000 0.828 25 Q CA -0.161 55.657 55.803 0.026 0.000 0.967 25 Q CB 0.525 29.298 28.738 0.058 0.000 1.139 25 Q HN 0.334 nan 8.270 nan 0.000 0.497 26 N N 1.213 119.934 118.700 0.036 0.000 2.735 26 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 26 N C -1.067 174.520 175.510 0.128 0.000 1.083 26 N CA 1.029 54.110 53.050 0.051 0.000 0.703 26 N CB -1.241 37.268 38.487 0.037 0.000 1.005 26 N HN 0.459 nan 8.380 nan 0.000 0.550 27 H N -0.497 118.587 119.070 0.024 0.000 2.600 27 H HA 0.543 5.099 4.556 -0.000 0.000 0.357 27 H C -1.319 174.075 175.328 0.110 0.000 1.106 27 H CA -1.052 55.028 56.048 0.053 0.000 1.193 27 H CB 0.661 30.435 29.762 0.020 0.000 1.594 27 H HN 0.121 nan 8.280 nan 0.000 0.526 28 F N 6.093 125.721 119.950 -0.536 0.000 2.405 28 F HA 0.477 5.004 4.527 -0.000 0.000 0.355 28 F C -0.981 174.445 175.800 -0.623 0.000 1.121 28 F CA -0.862 56.876 58.000 -0.437 0.000 1.112 28 F CB 0.730 39.601 39.000 -0.216 0.000 1.126 28 F HN 0.349 nan 8.300 nan 0.000 0.481 29 V N 7.031 126.332 119.914 -1.022 0.000 2.389 29 V HA -0.008 4.112 4.120 -0.000 0.000 0.264 29 V C 0.410 175.821 176.094 -1.137 0.000 1.049 29 V CA 0.151 61.965 62.300 -0.810 0.000 0.932 29 V CB 1.027 32.626 31.823 -0.373 0.000 1.011 29 V HN 0.878 nan 8.190 nan 0.000 0.475 30 D N 3.003 122.931 120.400 -0.787 0.000 2.213 30 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 30 D C 1.169 177.340 176.300 -0.215 0.000 0.961 30 D CA 0.386 54.065 54.000 -0.535 0.000 0.853 30 D CB 0.386 41.064 40.800 -0.203 0.000 0.967 30 D HN 0.735 nan 8.370 nan 0.000 0.496 31 E N -0.168 119.950 120.200 -0.138 0.000 2.374 31 E HA -0.032 4.318 4.350 -0.000 0.000 0.260 31 E C -0.992 175.641 176.600 0.056 0.000 1.101 31 E CA -0.508 55.880 56.400 -0.020 0.000 0.907 31 E CB 0.638 30.329 29.700 -0.013 0.000 1.014 31 E HN 0.156 nan 8.360 nan 0.000 0.427 32 Y N 1.819 122.091 120.300 -0.047 0.000 2.478 32 Y HA 0.285 4.835 4.550 -0.000 0.000 0.329 32 Y C -1.505 174.390 175.900 -0.008 0.000 0.967 32 Y CA -1.690 56.393 58.100 -0.027 0.000 1.255 32 Y CB 0.661 39.117 38.460 -0.007 0.000 1.103 32 Y HN 0.314 nan 8.280 nan 0.000 0.497 33 D N 8.574 128.850 120.400 -0.207 0.000 2.460 33 D HA 0.295 4.934 4.640 -0.000 0.000 0.232 33 D C -2.566 173.529 176.300 -0.341 0.000 1.079 33 D CA -1.469 52.345 54.000 -0.310 0.000 0.864 33 D CB 1.375 42.108 40.800 -0.110 0.000 1.048 33 D HN 0.379 nan 8.370 nan 0.000 0.523 34 P HA 0.003 nan 4.420 nan 0.000 0.263 34 P C -0.163 177.113 177.300 -0.039 0.000 1.175 34 P CA 0.264 63.228 63.100 -0.226 0.000 0.761 34 P CB 0.560 32.146 31.700 -0.191 0.000 0.794 35 T N 2.763 117.352 114.554 0.058 0.000 2.909 35 T HA 0.345 4.694 4.350 -0.000 0.000 0.286 35 T C 1.413 176.149 174.700 0.060 0.000 1.002 35 T CA -0.330 61.802 62.100 0.054 0.000 1.074 35 T CB 0.895 69.805 68.868 0.070 0.000 0.984 35 T HN 0.226 nan 8.240 nan 0.000 0.495 36 I N 0.565 121.156 120.570 0.036 0.000 2.962 36 I HA 0.216 4.385 4.170 -0.000 0.000 0.246 36 I C 0.551 176.696 176.117 0.047 0.000 1.091 36 I CA 0.078 61.405 61.300 0.046 0.000 1.469 36 I CB 0.376 38.383 38.000 0.012 0.000 1.324 36 I HN 0.722 nan 8.210 nan 0.000 0.461 37 E N 1.081 121.285 120.200 0.008 0.000 2.522 37 E HA 0.314 4.664 4.350 -0.000 0.000 0.315 37 E C -1.973 174.599 176.600 -0.047 0.000 0.917 37 E CA -0.687 55.681 56.400 -0.054 0.000 0.796 37 E CB 1.311 31.042 29.700 0.052 0.000 1.323 37 E HN -0.052 nan 8.360 nan 0.000 0.397 38 D N 1.410 121.774 120.400 -0.059 0.000 2.527 38 D HA 0.478 5.118 4.640 -0.000 0.000 0.233 38 D C -1.110 175.123 176.300 -0.111 0.000 1.063 38 D CA -0.600 53.343 54.000 -0.095 0.000 0.880 38 D CB 2.293 43.063 40.800 -0.050 0.000 1.457 38 D HN 0.307 nan 8.370 nan 0.000 0.475 39 S N 0.549 116.081 115.700 -0.280 0.000 2.526 39 S HA 0.725 5.195 4.470 -0.000 0.000 0.293 39 S C -1.678 172.653 174.600 -0.447 0.000 1.092 39 S CA -0.496 57.589 58.200 -0.191 0.000 0.980 39 S CB 0.541 63.677 63.200 -0.106 0.000 1.048 39 S HN 0.311 nan 8.310 nan 0.000 0.483 40 Y N 1.013 121.304 120.300 -0.014 0.000 2.581 40 Y HA 0.694 5.243 4.550 -0.000 0.000 0.345 40 Y C 0.013 175.903 175.900 -0.017 0.000 1.036 40 Y CA -1.032 57.057 58.100 -0.020 0.000 1.042 40 Y CB 1.681 40.121 38.460 -0.034 0.000 1.289 40 Y HN 0.654 nan 8.280 nan 0.000 0.471 41 R N 1.589 122.176 120.500 0.144 0.000 2.621 41 R HA 0.601 4.941 4.340 -0.000 0.000 0.292 41 R C -1.729 174.609 176.300 0.064 0.000 0.969 41 R CA -0.912 55.235 56.100 0.079 0.000 0.887 41 R CB 1.522 31.848 30.300 0.042 0.000 1.180 41 R HN 0.705 nan 8.270 nan 0.000 0.450 42 K N 2.775 123.203 120.400 0.046 0.000 2.615 42 K HA 0.170 4.490 4.320 -0.000 0.000 0.249 42 K C -1.635 174.985 176.600 0.032 0.000 0.977 42 K CA -0.556 55.749 56.287 0.029 0.000 0.833 42 K CB 1.771 34.273 32.500 0.004 0.000 1.208 42 K HN 0.656 nan 8.250 nan 0.000 0.443 43 Q N 3.799 123.612 119.800 0.022 0.000 2.279 43 Q HA 0.448 4.788 4.340 -0.000 0.000 0.256 43 Q C -1.597 174.404 176.000 0.001 0.000 0.937 43 Q CA -0.479 55.333 55.803 0.015 0.000 0.933 43 Q CB 1.603 30.347 28.738 0.009 0.000 1.189 43 Q HN 0.449 nan 8.270 nan 0.000 0.417 44 V N 4.084 123.987 119.914 -0.018 0.000 3.048 44 V HA 0.393 4.513 4.120 -0.000 0.000 0.303 44 V C -1.449 174.580 176.094 -0.109 0.000 1.214 44 V CA -0.729 61.529 62.300 -0.069 0.000 0.984 44 V CB 2.577 34.339 31.823 -0.103 0.000 1.054 44 V HN 0.608 nan 8.190 nan 0.000 0.430 45 V N 7.342 127.185 119.914 -0.119 0.000 2.385 45 V HA 0.507 4.627 4.120 -0.000 0.000 0.269 45 V C -0.003 175.975 176.094 -0.192 0.000 1.043 45 V CA -0.045 62.188 62.300 -0.111 0.000 0.906 45 V CB 1.060 32.843 31.823 -0.066 0.000 0.995 45 V HN 0.627 nan 8.190 nan 0.000 0.467 46 I N 4.251 124.710 120.570 -0.186 0.000 2.436 46 I HA 0.432 4.601 4.170 -0.000 0.000 0.289 46 I C -0.195 175.856 176.117 -0.110 0.000 1.010 46 I CA -0.625 60.536 61.300 -0.230 0.000 1.098 46 I CB 1.769 39.578 38.000 -0.318 0.000 1.266 46 I HN 0.556 nan 8.210 nan 0.000 0.434 47 D N 5.291 125.643 120.400 -0.081 0.000 2.689 47 D HA -0.189 4.450 4.640 -0.000 0.000 0.237 47 D C 1.130 177.414 176.300 -0.027 0.000 1.148 47 D CA 1.590 55.568 54.000 -0.038 0.000 0.656 47 D CB -1.041 39.745 40.800 -0.025 0.000 1.050 47 D HN 1.155 nan 8.370 nan 0.000 0.426 48 G N -0.191 108.589 108.800 -0.032 0.000 2.166 48 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 48 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 48 G C 0.115 175.006 174.900 -0.015 0.000 0.986 48 G CA 0.827 45.914 45.100 -0.021 0.000 0.683 48 G HN 0.584 nan 8.290 nan 0.000 0.527 49 E N 0.242 120.432 120.200 -0.018 0.000 2.210 49 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 49 E C -0.022 176.577 176.600 -0.002 0.000 0.883 49 E CA -0.465 55.936 56.400 0.002 0.000 0.761 49 E CB 1.012 30.727 29.700 0.026 0.000 1.156 49 E HN 0.076 nan 8.360 nan 0.000 0.412 50 T N 3.466 118.024 114.554 0.005 0.000 2.779 50 T HA 0.247 4.597 4.350 -0.000 0.000 0.296 50 T C -0.521 174.201 174.700 0.037 0.000 0.938 50 T CA -0.259 61.844 62.100 0.004 0.000 1.119 50 T CB -0.233 68.635 68.868 0.000 0.000 0.891 50 T HN 0.421 nan 8.240 nan 0.000 0.526 51 C N 3.817 123.147 119.300 0.050 0.000 2.614 51 C HA 0.739 5.198 4.460 -0.000 0.000 0.320 51 C C -0.184 174.861 174.990 0.091 0.000 1.200 51 C CA -1.083 58.015 59.018 0.134 0.000 1.700 51 C CB 1.013 28.898 27.740 0.242 0.000 2.275 51 C HN 0.799 nan 8.230 nan 0.000 0.492 52 L N 2.742 124.025 121.223 0.100 0.000 2.318 52 L HA 0.656 4.996 4.340 -0.000 0.000 0.277 52 L C -1.134 175.807 176.870 0.119 0.000 1.008 52 L CA -0.187 54.694 54.840 0.068 0.000 0.846 52 L CB 0.522 42.593 42.059 0.020 0.000 1.220 52 L HN 0.487 nan 8.230 nan 0.000 0.423 53 L N 4.686 125.982 121.223 0.121 0.000 2.276 53 L HA 0.459 4.798 4.340 -0.000 0.000 0.286 53 L C -0.374 176.554 176.870 0.098 0.000 1.061 53 L CA 0.127 55.052 54.840 0.141 0.000 0.807 53 L CB 1.075 43.209 42.059 0.123 0.000 1.177 53 L HN 0.516 nan 8.230 nan 0.000 0.429 54 D N 5.139 125.599 120.400 0.100 0.000 2.349 54 D HA 0.420 5.060 4.640 -0.000 0.000 0.232 54 D C -0.216 176.138 176.300 0.090 0.000 1.071 54 D CA 0.012 54.058 54.000 0.077 0.000 0.832 54 D CB 1.768 42.599 40.800 0.052 0.000 1.086 54 D HN 0.275 nan 8.370 nan 0.000 0.504 55 I N 2.579 123.218 120.570 0.115 0.000 2.355 55 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 55 I C -0.457 175.753 176.117 0.154 0.000 0.999 55 I CA -0.989 60.394 61.300 0.138 0.000 1.163 55 I CB 1.738 39.818 38.000 0.133 0.000 1.316 55 I HN 0.042 nan 8.210 nan 0.000 0.454 56 L N 6.684 127.957 121.223 0.083 0.000 2.257 56 L HA 0.403 4.743 4.340 -0.000 0.000 0.290 56 L C -0.493 176.389 176.870 0.020 0.000 1.044 56 L CA 0.053 54.915 54.840 0.037 0.000 0.810 56 L CB 0.941 42.993 42.059 -0.011 0.000 1.193 56 L HN 0.451 nan 8.230 nan 0.000 0.425 57 D N 3.179 123.611 120.400 0.054 0.000 2.359 57 D HA 0.341 4.981 4.640 -0.000 0.000 0.230 57 D C -0.170 176.071 176.300 -0.098 0.000 1.118 57 D CA -0.126 53.898 54.000 0.040 0.000 0.844 57 D CB 0.965 41.871 40.800 0.176 0.000 1.059 57 D HN 0.660 nan 8.370 nan 0.000 0.493 58 T N 0.468 114.925 114.554 -0.163 0.000 2.927 58 T HA 0.713 5.062 4.350 -0.000 0.000 0.281 58 T C 0.734 175.404 174.700 -0.050 0.000 0.998 58 T CA -0.906 61.021 62.100 -0.288 0.000 1.019 58 T CB 1.478 70.146 68.868 -0.333 0.000 1.061 58 T HN 0.276 nan 8.240 nan 0.000 0.518 59 G N -0.509 108.312 108.800 0.036 0.000 2.395 59 G HA2 0.561 4.521 3.960 -0.000 0.000 0.283 59 G HA3 0.561 4.521 3.960 -0.000 0.000 0.283 59 G C 0.153 175.178 174.900 0.208 0.000 1.178 59 G CA -0.583 44.605 45.100 0.147 0.000 0.837 59 G HN 1.005 nan 8.290 nan 0.000 0.518 60 G N 0.305 109.224 108.800 0.199 0.000 2.471 60 G HA2 0.493 4.453 3.960 -0.000 0.000 0.332 60 G HA3 0.493 4.453 3.960 -0.000 0.000 0.332 60 G C 0.686 175.726 174.900 0.234 0.000 1.176 60 G CA 0.130 45.366 45.100 0.226 0.000 0.949 60 G HN 1.293 nan 8.290 nan 0.000 0.488 61 Q N -1.001 118.961 119.800 0.271 0.000 2.308 61 Q HA -0.310 4.030 4.340 -0.000 0.000 0.241 61 Q C 0.482 176.526 176.000 0.073 0.000 0.972 61 Q CA 2.011 57.912 55.803 0.163 0.000 1.121 61 Q CB -1.000 27.826 28.738 0.146 0.000 1.679 61 Q HN 0.485 nan 8.270 nan 0.000 0.560 62 E N 1.081 121.342 120.200 0.102 0.000 2.461 62 E HA -0.020 4.330 4.350 -0.000 0.000 0.196 62 E C -0.333 175.996 176.600 -0.452 0.000 1.129 62 E CA 0.784 57.172 56.400 -0.020 0.000 0.902 62 E CB -0.207 29.668 29.700 0.293 0.000 0.963 62 E HN 0.558 nan 8.360 nan 0.000 0.503 63 E N -1.594 118.453 120.200 -0.254 0.000 2.660 63 E HA -0.280 4.070 4.350 -0.000 0.000 0.260 63 E C -0.741 175.637 176.600 -0.370 0.000 1.122 63 E CA 0.329 56.548 56.400 -0.301 0.000 0.755 63 E CB -1.565 27.946 29.700 -0.316 0.000 1.345 63 E HN 0.378 nan 8.360 nan 0.000 0.421 64 Y N 0.142 120.470 120.300 0.047 0.000 2.793 64 Y HA 0.155 4.705 4.550 -0.000 0.000 0.374 64 Y C 1.625 177.538 175.900 0.022 0.000 1.135 64 Y CA -0.077 58.046 58.100 0.038 0.000 1.451 64 Y CB 0.037 38.535 38.460 0.063 0.000 1.541 64 Y HN 0.164 nan 8.280 nan 0.000 0.546 65 S N -0.280 115.467 115.700 0.080 0.000 2.387 65 S HA -0.330 4.140 4.470 -0.000 0.000 0.230 65 S C 2.335 176.952 174.600 0.027 0.000 1.035 65 S CA 1.170 59.387 58.200 0.028 0.000 1.014 65 S CB -0.382 62.806 63.200 -0.021 0.000 0.836 65 S HN 0.553 nan 8.310 nan 0.000 0.466 66 A N 2.377 125.223 122.820 0.043 0.000 1.859 66 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 66 A C 2.441 179.999 177.584 -0.043 0.000 1.198 66 A CA 2.000 54.042 52.037 0.007 0.000 0.629 66 A CB -0.884 18.132 19.000 0.026 0.000 0.830 66 A HN 0.582 nan 8.150 nan 0.000 0.446 67 M N -1.389 118.183 119.600 -0.047 0.000 2.132 67 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 67 M C 2.393 178.445 176.300 -0.413 0.000 1.065 67 M CA 1.395 56.562 55.300 -0.223 0.000 1.122 67 M CB -0.405 32.087 32.600 -0.180 0.000 1.365 67 M HN 0.350 nan 8.290 nan 0.000 0.411 68 R N 0.753 121.178 120.500 -0.125 0.000 2.133 68 R HA -0.218 4.122 4.340 -0.000 0.000 0.245 68 R C 1.642 177.932 176.300 -0.016 0.000 1.137 68 R CA 2.263 58.391 56.100 0.048 0.000 0.947 68 R CB -0.953 29.467 30.300 0.200 0.000 0.865 68 R HN 0.405 nan 8.270 nan 0.000 0.437 69 D N 0.366 120.744 120.400 -0.037 0.000 2.172 69 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 69 D C 2.030 178.307 176.300 -0.039 0.000 0.999 69 D CA 1.298 55.285 54.000 -0.021 0.000 0.856 69 D CB -0.150 40.629 40.800 -0.034 0.000 0.934 69 D HN 0.348 nan 8.370 nan 0.000 0.453 70 Q N -1.018 118.682 119.800 -0.167 0.000 2.135 70 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 70 Q C 1.760 177.723 176.000 -0.062 0.000 0.981 70 Q CA 1.083 56.781 55.803 -0.175 0.000 0.856 70 Q CB -0.147 28.406 28.738 -0.307 0.000 0.902 70 Q HN 0.487 nan 8.270 nan 0.000 0.425 71 Y N -0.282 120.082 120.300 0.107 0.000 2.263 71 Y HA -0.090 4.460 4.550 -0.000 0.000 0.292 71 Y C 2.043 178.060 175.900 0.195 0.000 1.130 71 Y CA 0.803 58.981 58.100 0.132 0.000 1.179 71 Y CB -0.365 38.184 38.460 0.148 0.000 0.998 71 Y HN 0.093 nan 8.280 nan 0.000 0.532 72 M N -0.414 119.422 119.600 0.393 0.000 2.374 72 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 72 M C 1.968 178.477 176.300 0.349 0.000 1.067 72 M CA 1.281 56.862 55.300 0.468 0.000 1.103 72 M CB -0.195 32.537 32.600 0.221 0.000 1.402 72 M HN 0.142 nan 8.290 nan 0.000 0.444 73 R N -0.076 120.544 120.500 0.200 0.000 2.073 73 R HA -0.114 4.225 4.340 -0.000 0.000 0.234 73 R C 2.455 178.841 176.300 0.144 0.000 1.134 73 R CA 2.043 58.227 56.100 0.139 0.000 0.952 73 R CB -1.056 29.293 30.300 0.081 0.000 0.850 73 R HN 0.498 nan 8.270 nan 0.000 0.433 74 T N -1.267 113.370 114.554 0.138 0.000 2.851 74 T HA 0.015 4.365 4.350 -0.000 0.000 0.262 74 T C 1.371 176.112 174.700 0.069 0.000 1.043 74 T CA 0.508 62.665 62.100 0.095 0.000 1.140 74 T CB -0.600 68.319 68.868 0.084 0.000 0.872 74 T HN 0.266 nan 8.240 nan 0.000 0.446 75 G N 0.581 109.413 108.800 0.053 0.000 2.474 75 G HA2 0.209 4.169 3.960 -0.000 0.000 0.233 75 G HA3 0.209 4.169 3.960 -0.000 0.000 0.233 75 G C 0.255 175.089 174.900 -0.110 0.000 1.278 75 G CA -0.340 44.664 45.100 -0.160 0.000 0.861 75 G HN 0.559 nan 8.290 nan 0.000 0.567 76 E N 0.450 120.557 120.200 -0.155 0.000 2.340 76 E HA 0.225 4.575 4.350 -0.000 0.000 0.198 76 E C 1.200 177.746 176.600 -0.090 0.000 0.961 76 E CA 0.461 56.834 56.400 -0.045 0.000 0.905 76 E CB 0.717 30.434 29.700 0.029 0.000 0.884 76 E HN 0.586 nan 8.360 nan 0.000 0.491 77 G N 0.159 108.782 108.800 -0.296 0.000 2.696 77 G HA2 0.535 4.495 3.960 -0.000 0.000 0.295 77 G HA3 0.535 4.495 3.960 -0.000 0.000 0.295 77 G C -1.551 173.023 174.900 -0.544 0.000 1.398 77 G CA -0.676 44.300 45.100 -0.206 0.000 0.920 77 G HN -0.061 nan 8.290 nan 0.000 0.492 78 F N 0.028 119.972 119.950 -0.010 0.000 2.540 78 F HA 0.588 5.115 4.527 -0.000 0.000 0.317 78 F C -0.325 175.443 175.800 -0.053 0.000 1.104 78 F CA -1.006 56.983 58.000 -0.019 0.000 0.913 78 F CB 2.480 41.475 39.000 -0.007 0.000 1.170 78 F HN 0.245 nan 8.300 nan 0.000 0.450 79 L N 3.366 124.608 121.223 0.032 0.000 2.265 79 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 79 L C -0.968 175.892 176.870 -0.017 0.000 1.033 79 L CA -0.286 54.508 54.840 -0.076 0.000 0.814 79 L CB 0.701 42.592 42.059 -0.281 0.000 1.203 79 L HN 0.702 nan 8.230 nan 0.000 0.423 80 C N 4.802 124.118 119.300 0.027 0.000 2.223 80 C HA 0.590 5.049 4.460 -0.000 0.000 0.324 80 C C 0.246 175.268 174.990 0.053 0.000 1.196 80 C CA -1.086 57.949 59.018 0.028 0.000 1.628 80 C CB 0.045 27.846 27.740 0.101 0.000 2.229 80 C HN 0.487 nan 8.230 nan 0.000 0.486 81 V N 4.845 124.745 119.914 -0.023 0.000 2.532 81 V HA 0.718 4.838 4.120 -0.000 0.000 0.295 81 V C -0.177 175.983 176.094 0.109 0.000 1.041 81 V CA -0.369 61.923 62.300 -0.014 0.000 0.926 81 V CB 1.116 32.883 31.823 -0.092 0.000 0.992 81 V HN 0.777 nan 8.190 nan 0.000 0.457 82 F N 1.646 121.640 119.950 0.074 0.000 2.629 82 F HA 0.972 5.499 4.527 -0.000 0.000 0.316 82 F C -0.247 175.610 175.800 0.095 0.000 1.081 82 F CA -1.433 56.634 58.000 0.111 0.000 0.954 82 F CB 1.544 40.679 39.000 0.225 0.000 1.337 82 F HN 0.595 nan 8.300 nan 0.000 0.474 83 A N 2.110 125.048 122.820 0.197 0.000 2.304 83 A HA 0.575 4.895 4.320 -0.000 0.000 0.323 83 A C 0.754 178.466 177.584 0.213 0.000 1.195 83 A CA -0.629 51.437 52.037 0.049 0.000 0.826 83 A CB 0.308 19.341 19.000 0.055 0.000 1.184 83 A HN 1.172 nan 8.150 nan 0.000 0.496 84 I N 0.391 121.007 120.570 0.077 0.000 3.241 84 I HA -0.066 4.104 4.170 -0.000 0.000 0.280 84 I C 0.806 176.996 176.117 0.122 0.000 1.320 84 I CA 1.294 62.706 61.300 0.187 0.000 1.413 84 I CB -0.338 37.714 38.000 0.087 0.000 1.060 84 I HN 0.574 nan 8.210 nan 0.000 0.500 85 N N 0.859 119.615 118.700 0.093 0.000 2.282 85 N HA 0.066 4.806 4.740 -0.000 0.000 0.240 85 N C -0.493 175.060 175.510 0.072 0.000 1.182 85 N CA -0.231 52.855 53.050 0.059 0.000 0.874 85 N CB -0.201 38.303 38.487 0.029 0.000 1.126 85 N HN 0.383 nan 8.380 nan 0.000 0.516 86 N N 0.316 119.088 118.700 0.119 0.000 2.653 86 N HA 0.125 4.865 4.740 -0.000 0.000 0.261 86 N C -0.251 175.352 175.510 0.155 0.000 1.216 86 N CA -0.032 53.090 53.050 0.119 0.000 0.784 86 N CB 1.248 39.805 38.487 0.117 0.000 1.327 86 N HN -0.107 nan 8.380 nan 0.000 0.539 87 T N 1.404 116.023 114.554 0.107 0.000 2.759 87 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 87 T C 1.740 176.526 174.700 0.144 0.000 1.042 87 T CA 1.029 63.196 62.100 0.112 0.000 1.140 87 T CB 0.172 69.079 68.868 0.065 0.000 0.864 87 T HN 0.335 nan 8.240 nan 0.000 0.455 88 K N 1.410 121.878 120.400 0.113 0.000 2.097 88 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 88 K C 2.678 179.354 176.600 0.127 0.000 1.049 88 K CA 1.684 58.032 56.287 0.102 0.000 0.933 88 K CB -0.550 31.998 32.500 0.079 0.000 0.717 88 K HN 0.533 nan 8.250 nan 0.000 0.442 89 S N -0.178 115.622 115.700 0.168 0.000 2.402 89 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 89 S C 2.016 176.752 174.600 0.226 0.000 1.021 89 S CA 0.680 59.008 58.200 0.212 0.000 0.974 89 S CB -0.598 62.752 63.200 0.249 0.000 0.800 89 S HN 0.311 nan 8.310 nan 0.000 0.484 90 F N 2.834 122.780 119.950 -0.006 0.000 2.146 90 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 90 F C 2.211 177.934 175.800 -0.127 0.000 1.096 90 F CA 1.545 59.354 58.000 -0.319 0.000 1.275 90 F CB -0.517 38.153 39.000 -0.550 0.000 1.008 90 F HN 0.218 nan 8.300 nan 0.000 0.480 91 E N -0.320 119.852 120.200 -0.047 0.000 2.265 91 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 91 E C 1.473 178.094 176.600 0.034 0.000 0.996 91 E CA 1.115 57.489 56.400 -0.044 0.000 0.832 91 E CB -0.214 29.518 29.700 0.055 0.000 0.756 91 E HN 0.462 nan 8.360 nan 0.000 0.491 92 D N 0.533 120.948 120.400 0.025 0.000 2.317 92 D HA -0.069 4.570 4.640 -0.000 0.000 0.211 92 D C 1.836 178.149 176.300 0.022 0.000 0.966 92 D CA 0.326 54.332 54.000 0.010 0.000 0.876 92 D CB 0.096 40.984 40.800 0.147 0.000 0.927 92 D HN 0.126 nan 8.370 nan 0.000 0.519 93 I N 2.335 122.930 120.570 0.041 0.000 2.151 93 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 93 I C 2.484 178.640 176.117 0.065 0.000 1.080 93 I CA 1.440 62.800 61.300 0.101 0.000 1.339 93 I CB -1.420 36.548 38.000 -0.052 0.000 1.039 93 I HN 0.289 nan 8.210 nan 0.000 0.409 94 H N 1.510 120.573 119.070 -0.011 0.000 2.422 94 H HA -0.179 4.376 4.556 -0.000 0.000 0.298 94 H C 1.802 177.103 175.328 -0.046 0.000 1.098 94 H CA 1.485 57.550 56.048 0.029 0.000 1.315 94 H CB -0.678 29.093 29.762 0.015 0.000 1.382 94 H HN 0.476 nan 8.280 nan 0.000 0.523 95 Q N 0.095 119.383 119.800 -0.852 0.000 2.084 95 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 95 Q C 2.061 177.810 176.000 -0.418 0.000 0.978 95 Q CA 1.745 57.159 55.803 -0.649 0.000 0.844 95 Q CB -0.210 28.115 28.738 -0.689 0.000 0.898 95 Q HN 0.486 nan 8.270 nan 0.000 0.426 96 Y N 0.345 120.520 120.300 -0.209 0.000 2.200 96 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 96 Y C 2.501 178.280 175.900 -0.201 0.000 1.137 96 Y CA 1.059 59.071 58.100 -0.148 0.000 1.163 96 Y CB -0.131 38.282 38.460 -0.078 0.000 0.988 96 Y HN 0.012 nan 8.280 nan 0.000 0.518 97 R N 1.120 121.569 120.500 -0.085 0.000 2.081 97 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 97 R C 1.799 177.951 176.300 -0.247 0.000 1.131 97 R CA 1.956 57.898 56.100 -0.264 0.000 0.960 97 R CB -0.316 29.655 30.300 -0.548 0.000 0.856 97 R HN 0.463 nan 8.270 nan 0.000 0.436 98 E N 0.168 120.256 120.200 -0.187 0.000 2.077 98 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 98 E C 2.076 178.590 176.600 -0.144 0.000 0.989 98 E CA 1.493 57.809 56.400 -0.140 0.000 0.800 98 E CB -0.114 29.530 29.700 -0.094 0.000 0.746 98 E HN 0.417 nan 8.360 nan 0.000 0.452 99 Q N 0.673 120.377 119.800 -0.160 0.000 2.050 99 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 99 Q C 2.171 178.077 176.000 -0.156 0.000 0.980 99 Q CA 1.379 57.098 55.803 -0.141 0.000 0.840 99 Q CB -0.065 28.590 28.738 -0.139 0.000 0.898 99 Q HN 0.304 nan 8.270 nan 0.000 0.424 100 I N 0.724 121.157 120.570 -0.229 0.000 2.179 100 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 100 I C 2.623 178.588 176.117 -0.253 0.000 1.088 100 I CA 1.412 62.491 61.300 -0.368 0.000 1.357 100 I CB -0.329 37.297 38.000 -0.623 0.000 1.051 100 I HN 0.238 nan 8.210 nan 0.000 0.409 101 K N 1.079 121.357 120.400 -0.203 0.000 2.057 101 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 101 K C 2.334 178.880 176.600 -0.091 0.000 1.049 101 K CA 1.447 57.653 56.287 -0.134 0.000 0.931 101 K CB -0.041 32.384 32.500 -0.124 0.000 0.714 101 K HN 0.147 nan 8.250 nan 0.000 0.440 102 R N 0.300 120.745 120.500 -0.093 0.000 2.070 102 R HA -0.115 4.225 4.340 -0.000 0.000 0.227 102 R C 2.160 178.429 176.300 -0.051 0.000 1.147 102 R CA 1.793 57.855 56.100 -0.063 0.000 0.924 102 R CB -0.545 29.715 30.300 -0.065 0.000 0.827 102 R HN 0.042 nan 8.270 nan 0.000 0.431 103 V N 1.796 121.674 119.914 -0.060 0.000 2.250 103 V HA -0.317 3.802 4.120 -0.000 0.000 0.250 103 V C 2.029 178.115 176.094 -0.015 0.000 1.060 103 V CA 2.328 64.608 62.300 -0.035 0.000 1.030 103 V CB -0.441 31.362 31.823 -0.032 0.000 0.643 103 V HN 0.443 nan 8.190 nan 0.000 0.445 104 K N -0.475 119.910 120.400 -0.026 0.000 2.487 104 K HA 0.031 4.351 4.320 -0.000 0.000 0.192 104 K C 0.554 177.159 176.600 0.008 0.000 1.027 104 K CA 0.575 56.868 56.287 0.010 0.000 1.054 104 K CB -0.175 32.340 32.500 0.024 0.000 0.824 104 K HN 0.563 nan 8.250 nan 0.000 0.510 105 D N 1.594 121.988 120.400 -0.010 0.000 2.802 105 D HA -0.175 4.464 4.640 -0.000 0.000 0.229 105 D C -1.271 175.035 176.300 0.010 0.000 1.203 105 D CA 0.709 54.708 54.000 -0.003 0.000 0.712 105 D CB -0.839 39.964 40.800 0.005 0.000 0.973 105 D HN 0.144 nan 8.370 nan 0.000 0.407 106 S N 0.483 116.184 115.700 0.003 0.000 2.537 106 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 106 S C -0.227 174.377 174.600 0.008 0.000 1.148 106 S CA -0.263 57.952 58.200 0.025 0.000 0.868 106 S CB 1.824 65.058 63.200 0.056 0.000 1.115 106 S HN 0.139 nan 8.310 nan 0.000 0.461 107 D N 1.176 121.592 120.400 0.027 0.000 2.349 107 D HA 0.166 4.806 4.640 -0.000 0.000 0.214 107 D C 0.088 176.412 176.300 0.040 0.000 1.063 107 D CA 0.359 54.370 54.000 0.018 0.000 0.847 107 D CB 0.288 41.103 40.800 0.025 0.000 0.933 107 D HN 0.570 nan 8.370 nan 0.000 0.513 108 D N 0.054 120.501 120.400 0.079 0.000 2.945 108 D HA 0.059 4.699 4.640 -0.000 0.000 0.366 108 D C -0.433 175.947 176.300 0.134 0.000 1.352 108 D CA -0.449 53.626 54.000 0.126 0.000 0.810 108 D CB -0.201 40.702 40.800 0.172 0.000 1.170 108 D HN -0.129 nan 8.370 nan 0.000 0.461 109 V N 1.252 121.190 119.914 0.039 0.000 2.637 109 V HA 0.205 4.325 4.120 -0.000 0.000 0.296 109 V C -1.884 174.217 176.094 0.011 0.000 1.046 109 V CA -1.037 61.255 62.300 -0.013 0.000 1.066 109 V CB 0.759 32.587 31.823 0.008 0.000 0.968 109 V HN 0.148 nan 8.190 nan 0.000 0.483 110 P HA 0.222 nan 4.420 nan 0.000 0.263 110 P C -0.384 176.984 177.300 0.113 0.000 1.195 110 P CA 0.382 63.494 63.100 0.020 0.000 0.762 110 P CB 0.239 31.915 31.700 -0.041 0.000 0.799 111 M N 0.821 120.485 119.600 0.106 0.000 2.682 111 M HA 0.678 5.158 4.480 -0.000 0.000 0.272 111 M C -1.908 174.452 176.300 0.099 0.000 1.232 111 M CA -1.067 54.308 55.300 0.125 0.000 0.849 111 M CB 1.851 34.544 32.600 0.155 0.000 1.695 111 M HN -0.138 nan 8.290 nan 0.000 0.481 112 V N 1.935 121.898 119.914 0.082 0.000 2.709 112 V HA 0.556 4.676 4.120 -0.000 0.000 0.308 112 V C -1.208 174.952 176.094 0.111 0.000 1.062 112 V CA -0.710 61.634 62.300 0.072 0.000 0.901 112 V CB 1.995 33.810 31.823 -0.014 0.000 1.003 112 V HN 0.801 nan 8.190 nan 0.000 0.425 113 L N 6.000 127.347 121.223 0.207 0.000 2.276 113 L HA 0.651 4.991 4.340 -0.000 0.000 0.286 113 L C -0.473 176.572 176.870 0.292 0.000 1.061 113 L CA 0.348 55.384 54.840 0.327 0.000 0.807 113 L CB 1.351 43.691 42.059 0.468 0.000 1.177 113 L HN 0.470 nan 8.230 nan 0.000 0.429 114 V N 4.715 124.725 119.914 0.160 0.000 2.409 114 V HA 0.600 4.719 4.120 -0.000 0.000 0.291 114 V C 0.563 176.468 176.094 -0.314 0.000 1.020 114 V CA -0.453 61.800 62.300 -0.079 0.000 0.848 114 V CB 1.385 33.101 31.823 -0.179 0.000 0.990 114 V HN 0.896 nan 8.190 nan 0.000 0.430 115 G N 3.027 111.576 108.800 -0.419 0.000 2.607 115 G HA2 0.371 4.330 3.960 -0.000 0.000 0.332 115 G HA3 0.371 4.330 3.960 -0.000 0.000 0.332 115 G C -0.315 174.287 174.900 -0.497 0.000 1.046 115 G CA -0.324 44.253 45.100 -0.871 0.000 1.099 115 G HN 0.605 nan 8.290 nan 0.000 0.451 116 N N 1.235 119.664 118.700 -0.452 0.000 2.413 116 N HA 0.277 5.017 4.740 -0.000 0.000 0.266 116 N C 0.763 176.170 175.510 -0.172 0.000 1.238 116 N CA -0.419 52.483 53.050 -0.247 0.000 0.972 116 N CB 0.466 38.845 38.487 -0.180 0.000 1.210 116 N HN 0.485 nan 8.380 nan 0.000 0.547 117 K N -0.677 119.648 120.400 -0.126 0.000 3.192 117 K HA -0.173 4.147 4.320 -0.000 0.000 0.278 117 K C 0.609 177.153 176.600 -0.093 0.000 1.164 117 K CA 0.778 57.008 56.287 -0.095 0.000 0.816 117 K CB -2.618 29.847 32.500 -0.058 0.000 1.256 117 K HN 0.693 nan 8.250 nan 0.000 0.497 118 C N -0.595 118.638 119.300 -0.111 0.000 2.525 118 C HA 0.007 4.467 4.460 -0.000 0.000 0.279 118 C C 1.795 176.733 174.990 -0.086 0.000 1.437 118 C CA 0.443 59.406 59.018 -0.092 0.000 1.704 118 C CB -0.688 26.989 27.740 -0.105 0.000 1.672 118 C HN 0.534 nan 8.230 nan 0.000 0.582 119 D N 0.801 121.141 120.400 -0.100 0.000 2.333 119 D HA 0.026 4.665 4.640 -0.000 0.000 0.208 119 D C 0.673 176.929 176.300 -0.074 0.000 0.984 119 D CA 0.158 54.098 54.000 -0.100 0.000 0.873 119 D CB -0.114 40.601 40.800 -0.142 0.000 0.935 119 D HN 0.533 nan 8.370 nan 0.000 0.521 120 L N 0.803 121.990 121.223 -0.061 0.000 2.371 120 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 120 L C 1.535 178.387 176.870 -0.029 0.000 1.124 120 L CA -0.509 54.307 54.840 -0.039 0.000 0.816 120 L CB 1.585 43.626 42.059 -0.028 0.000 1.129 120 L HN -0.085 nan 8.230 nan 0.000 0.448 121 A N 2.672 125.479 122.820 -0.022 0.000 2.021 121 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 121 A C 1.525 179.102 177.584 -0.011 0.000 1.163 121 A CA 0.838 52.865 52.037 -0.017 0.000 0.676 121 A CB -0.166 18.825 19.000 -0.016 0.000 0.818 121 A HN 0.753 nan 8.150 nan 0.000 0.453 122 A N 0.779 123.595 122.820 -0.007 0.000 3.029 122 A HA 0.322 4.641 4.320 -0.000 0.000 0.251 122 A C 0.728 178.313 177.584 0.002 0.000 1.749 122 A CA -0.397 51.639 52.037 -0.002 0.000 1.386 122 A CB -0.866 18.134 19.000 0.001 0.000 1.043 122 A HN 0.484 nan 8.150 nan 0.000 0.638 123 R N 0.643 121.143 120.500 -0.000 0.000 2.442 123 R HA 0.190 4.530 4.340 -0.000 0.000 0.291 123 R C 0.810 177.111 176.300 0.001 0.000 1.069 123 R CA 1.034 57.138 56.100 0.006 0.000 1.022 123 R CB 0.469 30.770 30.300 0.003 0.000 0.976 123 R HN 0.454 nan 8.270 nan 0.000 0.443 124 T N -0.337 114.221 114.554 0.006 0.000 3.003 124 T HA 0.176 4.526 4.350 -0.000 0.000 0.261 124 T C 0.093 174.764 174.700 -0.050 0.000 1.003 124 T CA -0.266 61.828 62.100 -0.010 0.000 0.917 124 T CB 0.538 69.411 68.868 0.007 0.000 1.084 124 T HN 0.213 nan 8.240 nan 0.000 0.522 125 V N 2.915 122.795 119.914 -0.057 0.000 2.378 125 V HA 0.475 4.594 4.120 -0.000 0.000 0.288 125 V C -0.475 175.532 176.094 -0.146 0.000 1.016 125 V CA -1.044 61.137 62.300 -0.198 0.000 0.840 125 V CB 1.595 33.251 31.823 -0.280 0.000 0.994 125 V HN 0.294 nan 8.190 nan 0.000 0.431 126 E N 2.323 122.410 120.200 -0.188 0.000 2.366 126 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 126 E C 1.126 177.657 176.600 -0.116 0.000 1.051 126 E CA -0.129 56.204 56.400 -0.111 0.000 0.884 126 E CB 1.520 31.162 29.700 -0.097 0.000 1.006 126 E HN 0.605 nan 8.360 nan 0.000 0.417 127 S N 2.098 117.796 115.700 -0.003 0.000 2.387 127 S HA -0.230 4.240 4.470 -0.000 0.000 0.230 127 S C 1.729 176.319 174.600 -0.016 0.000 1.035 127 S CA 1.608 59.864 58.200 0.093 0.000 1.014 127 S CB -0.060 63.235 63.200 0.158 0.000 0.836 127 S HN 0.380 nan 8.310 nan 0.000 0.466 128 R N 1.858 122.333 120.500 -0.042 0.000 2.081 128 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 128 R C 2.264 178.497 176.300 -0.112 0.000 1.131 128 R CA 1.913 57.979 56.100 -0.056 0.000 0.960 128 R CB -0.826 29.448 30.300 -0.042 0.000 0.856 128 R HN 0.566 nan 8.270 nan 0.000 0.436 129 Q N -0.757 118.940 119.800 -0.172 0.000 2.079 129 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 129 Q C 1.810 177.690 176.000 -0.201 0.000 0.974 129 Q CA 1.729 57.417 55.803 -0.192 0.000 0.840 129 Q CB -0.208 28.363 28.738 -0.278 0.000 0.898 129 Q HN 0.431 nan 8.270 nan 0.000 0.430 130 A N 0.328 122.902 122.820 -0.411 0.000 1.898 130 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 130 A C 1.990 179.299 177.584 -0.458 0.000 1.181 130 A CA 1.554 53.319 52.037 -0.453 0.000 0.620 130 A CB -0.658 17.819 19.000 -0.871 0.000 0.819 130 A HN 0.463 nan 8.150 nan 0.000 0.442 131 Q N 0.376 119.948 119.800 -0.381 0.000 2.084 131 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 131 Q C 1.348 177.298 176.000 -0.082 0.000 0.978 131 Q CA 2.157 57.888 55.803 -0.121 0.000 0.844 131 Q CB -0.362 28.392 28.738 0.027 0.000 0.898 131 Q HN 0.614 nan 8.270 nan 0.000 0.426 132 D N -0.419 119.925 120.400 -0.093 0.000 2.123 132 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 132 D C 1.767 177.984 176.300 -0.139 0.000 0.992 132 D CA 0.938 54.887 54.000 -0.085 0.000 0.833 132 D CB -0.243 40.513 40.800 -0.073 0.000 0.954 132 D HN 0.261 nan 8.370 nan 0.000 0.455 133 L N 0.863 121.984 121.223 -0.170 0.000 2.056 133 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 133 L C 2.146 178.750 176.870 -0.444 0.000 1.078 133 L CA 1.702 56.330 54.840 -0.353 0.000 0.749 133 L CB -0.760 41.126 42.059 -0.288 0.000 0.901 133 L HN -0.027 nan 8.230 nan 0.000 0.433 134 A N -0.464 122.245 122.820 -0.185 0.000 1.908 134 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 134 A C 2.428 180.011 177.584 -0.002 0.000 1.181 134 A CA 1.838 53.866 52.037 -0.015 0.000 0.627 134 A CB -0.564 18.509 19.000 0.121 0.000 0.818 134 A HN 0.496 nan 8.150 nan 0.000 0.445 135 R N 0.024 120.505 120.500 -0.031 0.000 2.096 135 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 135 R C 2.616 178.906 176.300 -0.017 0.000 1.127 135 R CA 1.630 57.728 56.100 -0.002 0.000 0.968 135 R CB -0.431 29.865 30.300 -0.008 0.000 0.861 135 R HN 0.730 nan 8.270 nan 0.000 0.440 136 S N -0.092 115.543 115.700 -0.108 0.000 2.442 136 S HA -0.137 4.333 4.470 -0.000 0.000 0.236 136 S C 1.400 176.029 174.600 0.049 0.000 1.007 136 S CA 0.878 59.021 58.200 -0.095 0.000 0.965 136 S CB -0.189 62.879 63.200 -0.220 0.000 0.773 136 S HN 0.305 nan 8.310 nan 0.000 0.504 137 Y N 1.518 121.833 120.300 0.026 0.000 2.462 137 Y HA 0.430 4.980 4.550 -0.000 0.000 0.261 137 Y C 1.957 177.883 175.900 0.043 0.000 1.146 137 Y CA -1.001 57.118 58.100 0.032 0.000 1.283 137 Y CB -0.639 37.843 38.460 0.037 0.000 1.090 137 Y HN 0.405 nan 8.280 nan 0.000 0.526 138 G N 1.512 110.421 108.800 0.182 0.000 2.182 138 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 138 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 138 G C 0.085 175.068 174.900 0.138 0.000 1.042 138 G CA 0.459 45.638 45.100 0.131 0.000 0.775 138 G HN 0.481 nan 8.290 nan 0.000 0.501 139 I N -3.288 117.378 120.570 0.160 0.000 3.042 139 I HA 0.863 5.032 4.170 -0.000 0.000 0.310 139 I C -2.428 173.780 176.117 0.151 0.000 1.117 139 I CA -3.239 58.154 61.300 0.155 0.000 1.003 139 I CB 2.378 40.490 38.000 0.187 0.000 1.228 139 I HN -0.072 nan 8.210 nan 0.000 0.443 140 P HA 0.150 nan 4.420 nan 0.000 0.277 140 P C -1.799 175.625 177.300 0.206 0.000 1.240 140 P CA 0.141 63.323 63.100 0.136 0.000 0.798 140 P CB 0.793 32.541 31.700 0.080 0.000 0.979 141 Y N 2.481 122.817 120.300 0.060 0.000 2.328 141 Y HA 0.575 5.125 4.550 -0.000 0.000 0.336 141 Y C -0.956 174.962 175.900 0.030 0.000 0.960 141 Y CA -1.298 56.845 58.100 0.073 0.000 1.134 141 Y CB 0.817 39.336 38.460 0.099 0.000 1.166 141 Y HN 0.201 nan 8.280 nan 0.000 0.464 142 I N 6.102 126.381 120.570 -0.485 0.000 2.466 142 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 142 I C -0.749 174.984 176.117 -0.640 0.000 1.026 142 I CA -0.826 60.174 61.300 -0.500 0.000 1.078 142 I CB 2.061 39.913 38.000 -0.247 0.000 1.249 142 I HN 0.538 nan 8.210 nan 0.000 0.429 143 E N 4.555 124.404 120.200 -0.584 0.000 2.249 143 E HA 0.479 4.829 4.350 -0.000 0.000 0.280 143 E C -0.475 175.961 176.600 -0.273 0.000 1.016 143 E CA -0.354 55.791 56.400 -0.425 0.000 0.830 143 E CB 2.037 31.548 29.700 -0.315 0.000 1.081 143 E HN 0.679 nan 8.360 nan 0.000 0.395 144 T N -1.116 113.296 114.554 -0.237 0.000 2.838 144 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 144 T C -0.566 174.038 174.700 -0.160 0.000 1.113 144 T CA -0.934 61.057 62.100 -0.183 0.000 1.008 144 T CB 1.854 70.618 68.868 -0.173 0.000 1.259 144 T HN 0.231 nan 8.240 nan 0.000 0.520 145 S N -0.713 114.901 115.700 -0.144 0.000 2.750 145 S HA 0.591 5.061 4.470 -0.000 0.000 0.276 145 S C 0.910 175.415 174.600 -0.158 0.000 1.165 145 S CA -0.125 57.979 58.200 -0.159 0.000 1.047 145 S CB 0.713 63.807 63.200 -0.177 0.000 1.056 145 S HN 1.206 nan 8.310 nan 0.000 0.481 146 A N 4.681 127.428 122.820 -0.123 0.000 2.067 146 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 146 A C 1.925 179.379 177.584 -0.216 0.000 1.158 146 A CA 1.467 53.477 52.037 -0.045 0.000 0.661 146 A CB -0.316 18.758 19.000 0.123 0.000 0.801 146 A HN 0.804 nan 8.150 nan 0.000 0.452 147 K N -0.245 119.772 120.400 -0.639 0.000 2.007 147 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 147 K C 2.035 178.309 176.600 -0.543 0.000 1.047 147 K CA 1.875 57.420 56.287 -1.236 0.000 0.937 147 K CB -0.236 31.487 32.500 -1.295 0.000 0.718 147 K HN 0.522 nan 8.250 nan 0.000 0.438 148 T N -2.550 111.798 114.554 -0.343 0.000 3.057 148 T HA 0.124 4.474 4.350 -0.000 0.000 0.254 148 T C 1.028 175.644 174.700 -0.141 0.000 1.094 148 T CA 0.488 62.466 62.100 -0.203 0.000 1.088 148 T CB 0.107 68.877 68.868 -0.163 0.000 0.934 148 T HN 0.476 nan 8.240 nan 0.000 0.497 149 R N -0.171 120.244 120.500 -0.142 0.000 3.584 149 R HA -0.163 4.176 4.340 -0.000 0.000 0.488 149 R C 0.088 176.333 176.300 -0.092 0.000 0.869 149 R CA 0.808 56.851 56.100 -0.096 0.000 1.325 149 R CB -1.958 28.301 30.300 -0.069 0.000 2.015 149 R HN 0.712 nan 8.270 nan 0.000 0.489 150 Q N 0.078 119.816 119.800 -0.104 0.000 2.286 150 Q HA 0.194 4.534 4.340 -0.000 0.000 0.290 150 Q C 1.226 177.161 176.000 -0.107 0.000 1.049 150 Q CA 1.606 57.350 55.803 -0.098 0.000 0.923 150 Q CB 0.401 29.077 28.738 -0.103 0.000 1.183 150 Q HN 0.431 nan 8.270 nan 0.000 0.383 151 G N 2.472 111.211 108.800 -0.101 0.000 2.205 151 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.269 151 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.269 151 G C 0.685 175.515 174.900 -0.117 0.000 0.977 151 G CA 0.550 45.581 45.100 -0.116 0.000 0.652 151 G HN 0.561 nan 8.290 nan 0.000 0.539 152 V N 0.230 120.087 119.914 -0.095 0.000 2.237 152 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 152 V C 2.581 178.632 176.094 -0.073 0.000 1.046 152 V CA 2.893 65.164 62.300 -0.049 0.000 1.007 152 V CB -0.578 31.227 31.823 -0.029 0.000 0.638 152 V HN 0.615 nan 8.190 nan 0.000 0.445 153 E N -0.280 119.798 120.200 -0.203 0.000 2.077 153 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 153 E C 2.037 178.373 176.600 -0.441 0.000 0.989 153 E CA 1.460 57.544 56.400 -0.527 0.000 0.800 153 E CB -0.244 29.233 29.700 -0.371 0.000 0.746 153 E HN 0.595 nan 8.360 nan 0.000 0.452 154 D N 0.360 120.653 120.400 -0.179 0.000 2.123 154 D HA -0.163 4.476 4.640 -0.000 0.000 0.196 154 D C 1.834 178.077 176.300 -0.094 0.000 0.992 154 D CA 1.500 55.448 54.000 -0.086 0.000 0.833 154 D CB -0.084 40.674 40.800 -0.071 0.000 0.954 154 D HN 0.161 nan 8.370 nan 0.000 0.455 155 A N -0.617 122.117 122.820 -0.142 0.000 1.858 155 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 155 A C 2.257 179.719 177.584 -0.203 0.000 1.190 155 A CA 1.260 53.178 52.037 -0.198 0.000 0.617 155 A CB -1.186 17.636 19.000 -0.296 0.000 0.827 155 A HN 0.304 nan 8.150 nan 0.000 0.443 156 F N -1.570 118.254 119.950 -0.209 0.000 2.146 156 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 156 F C 2.257 178.062 175.800 0.008 0.000 1.096 156 F CA 1.374 59.287 58.000 -0.145 0.000 1.275 156 F CB -0.508 38.357 39.000 -0.226 0.000 1.008 156 F HN 0.264 nan 8.300 nan 0.000 0.480 157 Y N -0.293 120.076 120.300 0.115 0.000 2.373 157 Y HA -0.103 4.447 4.550 -0.000 0.000 0.293 157 Y C 2.591 178.474 175.900 -0.028 0.000 1.129 157 Y CA 0.787 58.897 58.100 0.017 0.000 1.226 157 Y CB -1.896 36.570 38.460 0.009 0.000 1.000 157 Y HN -0.006 nan 8.280 nan 0.000 0.549 158 T N 0.635 115.256 114.554 0.112 0.000 2.821 158 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 158 T C 2.068 176.780 174.700 0.019 0.000 1.046 158 T CA 1.069 63.196 62.100 0.046 0.000 1.139 158 T CB -0.550 68.326 68.868 0.013 0.000 0.871 158 T HN 0.167 nan 8.240 nan 0.000 0.454 159 L N 1.436 122.663 121.223 0.006 0.000 2.046 159 L HA -0.025 4.314 4.340 -0.000 0.000 0.208 159 L C 2.417 179.260 176.870 -0.046 0.000 1.077 159 L CA 1.494 56.326 54.840 -0.015 0.000 0.747 159 L CB -0.820 41.216 42.059 -0.038 0.000 0.896 159 L HN 0.062 nan 8.230 nan 0.000 0.432 160 V N 0.052 119.922 119.914 -0.072 0.000 2.287 160 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 160 V C 2.738 178.664 176.094 -0.279 0.000 1.053 160 V CA 2.185 64.301 62.300 -0.306 0.000 1.027 160 V CB -0.692 30.922 31.823 -0.350 0.000 0.646 160 V HN 0.473 nan 8.190 nan 0.000 0.447 161 R N -0.235 120.193 120.500 -0.120 0.000 2.105 161 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 161 R C 2.274 178.569 176.300 -0.008 0.000 1.135 161 R CA 1.626 57.692 56.100 -0.057 0.000 0.967 161 R CB -0.305 29.990 30.300 -0.008 0.000 0.861 161 R HN 0.658 nan 8.270 nan 0.000 0.442 162 E N 0.572 120.776 120.200 0.006 0.000 2.072 162 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 162 E C 2.085 178.737 176.600 0.086 0.000 0.985 162 E CA 1.028 57.461 56.400 0.055 0.000 0.801 162 E CB -0.122 29.610 29.700 0.054 0.000 0.750 162 E HN 0.366 nan 8.360 nan 0.000 0.452 163 I N 1.006 121.601 120.570 0.043 0.000 2.286 163 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 163 I C 2.803 179.042 176.117 0.203 0.000 1.115 163 I CA 0.982 62.347 61.300 0.110 0.000 1.392 163 I CB -0.270 37.806 38.000 0.127 0.000 1.065 163 I HN 0.023 nan 8.210 nan 0.000 0.418 164 R N 1.099 121.688 120.500 0.148 0.000 2.081 164 R HA -0.184 4.155 4.340 -0.000 0.000 0.235 164 R C 2.050 178.441 176.300 0.151 0.000 1.131 164 R CA 1.529 57.748 56.100 0.200 0.000 0.960 164 R CB -0.049 30.319 30.300 0.112 0.000 0.856 164 R HN 0.439 nan 8.270 nan 0.000 0.436 165 Q N -0.816 119.058 119.800 0.122 0.000 2.425 165 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 165 Q C 0.463 176.534 176.000 0.119 0.000 0.933 165 Q CA -0.052 55.811 55.803 0.101 0.000 0.939 165 Q CB 0.173 28.957 28.738 0.076 0.000 1.044 165 Q HN 0.406 nan 8.270 nan 0.000 0.513 166 H N 0.000 119.111 119.070 0.068 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.088 56.048 0.066 0.000 1.023 166 H CB 0.000 29.809 29.762 0.078 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496