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 3oiu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG LEEYSAMRDQ 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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 T N 1.609 116.104 114.554 -0.098 0.000 2.870 2 T HA 0.260 4.609 4.350 -0.002 0.000 0.300 2 T C -0.542 174.000 174.700 -0.263 0.000 0.989 2 T CA 0.018 61.986 62.100 -0.220 0.000 1.139 2 T CB 0.494 69.185 68.868 -0.295 0.000 0.920 2 T HN 0.584 nan 8.240 nan 0.000 0.537 3 E N 2.218 122.230 120.200 -0.314 0.000 2.171 3 E HA 0.313 4.662 4.350 -0.002 0.000 0.271 3 E C -1.435 174.948 176.600 -0.360 0.000 0.916 3 E CA -0.762 55.504 56.400 -0.223 0.000 0.774 3 E CB 0.730 30.362 29.700 -0.114 0.000 1.128 3 E HN 0.571 nan 8.360 nan 0.000 0.403 4 Y N 3.050 123.337 120.300 -0.021 0.000 2.342 4 Y HA 0.283 4.832 4.550 -0.002 0.000 0.338 4 Y C -0.110 175.773 175.900 -0.029 0.000 0.965 4 Y CA -0.783 57.303 58.100 -0.024 0.000 1.159 4 Y CB 1.441 39.889 38.460 -0.020 0.000 1.157 4 Y HN 0.276 nan 8.280 nan 0.000 0.486 5 K N 5.601 126.039 120.400 0.064 0.000 2.250 5 K HA 0.398 4.717 4.320 -0.002 0.000 0.280 5 K C -0.963 175.604 176.600 -0.055 0.000 1.098 5 K CA -0.126 56.161 56.287 0.000 0.000 0.916 5 K CB 0.447 32.928 32.500 -0.032 0.000 1.209 5 K HN 0.564 nan 8.250 nan 0.000 0.461 6 L N 2.909 124.115 121.223 -0.028 0.000 2.322 6 L HA 0.536 4.875 4.340 -0.002 0.000 0.279 6 L C -0.260 176.534 176.870 -0.126 0.000 1.036 6 L CA -1.270 53.526 54.840 -0.073 0.000 0.807 6 L CB 1.518 43.622 42.059 0.075 0.000 1.226 6 L HN 0.181 nan 8.230 nan 0.000 0.433 7 V N 3.080 122.840 119.914 -0.257 0.000 2.531 7 V HA 0.364 4.483 4.120 -0.002 0.000 0.301 7 V C -0.161 175.881 176.094 -0.086 0.000 1.034 7 V CA -0.668 61.508 62.300 -0.205 0.000 0.865 7 V CB 2.308 33.958 31.823 -0.288 0.000 0.995 7 V HN 0.434 nan 8.190 nan 0.000 0.424 8 V N 5.867 125.741 119.914 -0.066 0.000 2.350 8 V HA 0.635 4.754 4.120 -0.002 0.000 0.276 8 V C 0.034 176.075 176.094 -0.089 0.000 1.028 8 V CA -0.384 61.888 62.300 -0.048 0.000 0.860 8 V CB 1.459 33.278 31.823 -0.006 0.000 0.990 8 V HN 0.769 nan 8.190 nan 0.000 0.453 9 V N 2.070 121.942 119.914 -0.069 0.000 3.074 9 V HA 1.166 5.285 4.120 -0.002 0.000 0.314 9 V C 0.037 175.916 176.094 -0.357 0.000 1.117 9 V CA -0.080 62.128 62.300 -0.154 0.000 1.014 9 V CB 1.664 33.492 31.823 0.008 0.000 1.057 9 V HN 1.450 nan 8.190 nan 0.000 0.438 10 G N 0.047 108.406 108.800 -0.735 0.000 2.353 10 G HA2 0.613 4.572 3.960 -0.002 0.000 0.308 10 G HA3 0.613 4.572 3.960 -0.002 0.000 0.308 10 G C -0.412 174.308 174.900 -0.300 0.000 1.418 10 G CA -0.070 44.608 45.100 -0.703 0.000 0.966 10 G HN 2.004 nan 8.290 nan 0.000 0.638 11 A N -0.535 122.283 122.820 -0.003 0.000 2.429 11 A HA 0.700 5.019 4.320 -0.002 0.000 0.242 11 A C 1.384 179.051 177.584 0.139 0.000 1.088 11 A CA 0.905 53.062 52.037 0.200 0.000 0.784 11 A CB -0.067 19.070 19.000 0.229 0.000 1.038 11 A HN 2.390 nan 8.150 nan 0.000 0.501 12 G N -1.238 107.674 108.800 0.185 0.000 2.380 12 G HA2 0.505 4.464 3.960 -0.002 0.000 0.242 12 G HA3 0.505 4.464 3.960 -0.002 0.000 0.242 12 G C 1.200 176.154 174.900 0.090 0.000 1.298 12 G CA 0.483 45.696 45.100 0.189 0.000 0.878 12 G HN 2.327 nan 8.290 nan 0.000 0.542 13 G N -0.055 108.699 108.800 -0.076 0.000 2.179 13 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.260 13 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.260 13 G C 1.240 176.014 174.900 -0.211 0.000 0.977 13 G CA 0.916 45.790 45.100 -0.377 0.000 0.641 13 G HN 1.973 nan 8.290 nan 0.000 0.533 14 V N -2.299 117.560 119.914 -0.092 0.000 3.217 14 V HA 0.533 4.652 4.120 -0.002 0.000 0.264 14 V C 1.878 177.925 176.094 -0.078 0.000 1.135 14 V CA 1.611 63.881 62.300 -0.050 0.000 1.142 14 V CB -0.157 31.667 31.823 0.003 0.000 0.754 14 V HN 2.267 nan 8.190 nan 0.000 0.484 15 G N 0.219 108.958 108.800 -0.101 0.000 2.141 15 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.164 15 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.164 15 G C 0.509 175.380 174.900 -0.048 0.000 1.009 15 G CA 0.264 45.322 45.100 -0.069 0.000 0.677 15 G HN 0.469 nan 8.290 nan 0.000 0.508 16 K N 0.405 120.775 120.400 -0.050 0.000 2.032 16 K HA -0.053 4.266 4.320 -0.002 0.000 0.209 16 K C 2.596 179.192 176.600 -0.008 0.000 1.048 16 K CA 1.777 58.047 56.287 -0.028 0.000 0.927 16 K CB -0.219 32.263 32.500 -0.029 0.000 0.712 16 K HN 0.316 nan 8.250 nan 0.000 0.441 17 S N 0.817 116.508 115.700 -0.015 0.000 2.368 17 S HA -0.097 4.372 4.470 -0.002 0.000 0.224 17 S C 2.158 176.715 174.600 -0.073 0.000 1.029 17 S CA 1.098 59.285 58.200 -0.022 0.000 0.988 17 S CB -0.195 63.016 63.200 0.017 0.000 0.838 17 S HN 0.428 nan 8.310 nan 0.000 0.462 18 A N 1.405 124.189 122.820 -0.060 0.000 1.933 18 A HA -0.014 4.305 4.320 -0.002 0.000 0.218 18 A C 2.109 179.682 177.584 -0.018 0.000 1.175 18 A CA 1.111 53.115 52.037 -0.055 0.000 0.628 18 A CB -0.705 18.305 19.000 0.018 0.000 0.814 18 A HN 0.440 nan 8.150 nan 0.000 0.444 19 L N -0.891 120.340 121.223 0.014 0.000 2.017 19 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 19 L C 2.831 179.730 176.870 0.049 0.000 1.073 19 L CA 1.837 56.722 54.840 0.076 0.000 0.745 19 L CB -0.765 41.363 42.059 0.116 0.000 0.894 19 L HN 0.354 nan 8.230 nan 0.000 0.432 20 T N -0.028 114.511 114.554 -0.026 0.000 2.777 20 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 20 T C 1.879 176.273 174.700 -0.510 0.000 1.040 20 T CA 1.298 63.224 62.100 -0.289 0.000 1.141 20 T CB -0.171 68.514 68.868 -0.306 0.000 0.868 20 T HN 0.188 nan 8.240 nan 0.000 0.444 21 I N 0.838 121.148 120.570 -0.434 0.000 2.315 21 I HA -0.150 4.019 4.170 -0.002 0.000 0.248 21 I C 2.776 178.668 176.117 -0.376 0.000 1.117 21 I CA 0.989 62.021 61.300 -0.448 0.000 1.404 21 I CB -0.294 37.482 38.000 -0.373 0.000 1.071 21 I HN 0.170 nan 8.210 nan 0.000 0.419 22 Q N 1.224 120.866 119.800 -0.263 0.000 2.050 22 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 22 Q C 2.084 177.971 176.000 -0.189 0.000 0.980 22 Q CA 1.788 57.485 55.803 -0.178 0.000 0.840 22 Q CB -0.427 28.271 28.738 -0.065 0.000 0.898 22 Q HN 0.435 nan 8.270 nan 0.000 0.424 23 L N -0.421 120.649 121.223 -0.254 0.000 1.989 23 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 23 L C 1.925 178.631 176.870 -0.272 0.000 1.071 23 L CA 1.704 56.351 54.840 -0.321 0.000 0.749 23 L CB -0.448 41.217 42.059 -0.657 0.000 0.890 23 L HN 0.315 nan 8.230 nan 0.000 0.431 24 I N -1.050 119.333 120.570 -0.312 0.000 2.480 24 I HA -0.126 4.043 4.170 -0.002 0.000 0.251 24 I C 1.999 178.057 176.117 -0.098 0.000 1.124 24 I CA 1.198 62.374 61.300 -0.207 0.000 1.444 24 I CB -0.948 36.905 38.000 -0.245 0.000 1.098 24 I HN 0.492 nan 8.210 nan 0.000 0.428 25 Q N -0.147 119.591 119.800 -0.103 0.000 2.214 25 Q HA 0.185 4.524 4.340 -0.002 0.000 0.229 25 Q C -0.293 175.764 176.000 0.094 0.000 0.835 25 Q CA -0.154 55.668 55.803 0.033 0.000 0.953 25 Q CB 0.790 29.603 28.738 0.125 0.000 1.131 25 Q HN 0.346 nan 8.270 nan 0.000 0.501 26 N N 1.518 120.206 118.700 -0.020 0.000 2.754 26 N HA -0.167 4.572 4.740 -0.002 0.000 0.248 26 N C -0.977 174.603 175.510 0.115 0.000 1.093 26 N CA 1.560 54.621 53.050 0.018 0.000 0.699 26 N CB -1.640 36.864 38.487 0.029 0.000 1.016 26 N HN 0.639 nan 8.380 nan 0.000 0.552 27 H N -3.308 115.769 119.070 0.011 0.000 3.008 27 H HA 0.642 5.197 4.556 -0.002 0.000 0.354 27 H C -1.258 174.133 175.328 0.105 0.000 1.252 27 H CA -1.080 54.999 56.048 0.051 0.000 1.117 27 H CB 0.641 30.421 29.762 0.030 0.000 1.857 27 H HN -0.043 nan 8.280 nan 0.000 0.547 28 F N 2.410 122.363 119.950 0.006 0.000 2.410 28 F HA 0.479 5.006 4.527 -0.001 0.000 0.349 28 F C -1.001 174.818 175.800 0.032 0.000 1.117 28 F CA -1.087 56.887 58.000 -0.043 0.000 1.104 28 F CB 1.086 40.077 39.000 -0.015 0.000 1.122 28 F HN 0.475 nan 8.300 nan 0.000 0.483 29 V N 7.614 127.155 119.914 -0.622 0.000 2.389 29 V HA 0.065 4.184 4.120 -0.002 0.000 0.264 29 V C 0.196 175.685 176.094 -1.007 0.000 1.049 29 V CA 0.016 61.992 62.300 -0.542 0.000 0.932 29 V CB 0.750 32.402 31.823 -0.284 0.000 1.011 29 V HN 0.754 nan 8.190 nan 0.000 0.475 30 D N 2.106 122.113 120.400 -0.656 0.000 2.213 30 D HA -0.042 4.597 4.640 -0.002 0.000 0.205 30 D C 1.116 177.307 176.300 -0.183 0.000 0.961 30 D CA 0.627 54.364 54.000 -0.439 0.000 0.853 30 D CB 0.317 41.058 40.800 -0.099 0.000 0.967 30 D HN 0.840 nan 8.370 nan 0.000 0.496 31 E N 0.084 120.215 120.200 -0.116 0.000 2.314 31 E HA 0.054 4.403 4.350 -0.002 0.000 0.262 31 E C -0.851 175.791 176.600 0.070 0.000 1.093 31 E CA -0.774 55.625 56.400 -0.001 0.000 0.908 31 E CB 0.878 30.583 29.700 0.008 0.000 1.091 31 E HN 0.253 nan 8.360 nan 0.000 0.425 32 Y N 1.371 121.650 120.300 -0.035 0.000 2.402 32 Y HA 0.227 4.777 4.550 0.000 0.000 0.332 32 Y C -1.298 174.601 175.900 -0.002 0.000 0.960 32 Y CA -1.147 56.943 58.100 -0.017 0.000 1.228 32 Y CB 1.084 39.548 38.460 0.006 0.000 1.120 32 Y HN 0.491 nan 8.280 nan 0.000 0.491 33 D N 8.538 129.074 120.400 0.227 0.000 2.440 33 D HA 0.277 4.916 4.640 -0.002 0.000 0.239 33 D C -2.454 173.903 176.300 0.096 0.000 1.084 33 D CA -1.395 52.625 54.000 0.032 0.000 0.843 33 D CB 1.796 42.618 40.800 0.037 0.000 1.097 33 D HN 0.428 nan 8.370 nan 0.000 0.531 34 P HA 0.092 nan 4.420 nan 0.000 0.266 34 P C -0.189 177.154 177.300 0.070 0.000 1.195 34 P CA -0.013 63.153 63.100 0.110 0.000 0.768 34 P CB 0.616 32.324 31.700 0.013 0.000 0.838 35 T N 2.515 117.115 114.554 0.077 0.000 2.909 35 T HA 0.324 4.673 4.350 -0.002 0.000 0.286 35 T C 1.490 176.073 174.700 -0.196 0.000 1.002 35 T CA -0.337 61.750 62.100 -0.021 0.000 1.074 35 T CB 0.806 69.687 68.868 0.023 0.000 0.984 35 T HN 0.217 nan 8.240 nan 0.000 0.495 36 I N 0.597 121.003 120.570 -0.273 0.000 2.594 36 I HA 0.259 4.428 4.170 -0.002 0.000 0.237 36 I C 0.866 176.855 176.117 -0.214 0.000 1.071 36 I CA 0.418 61.434 61.300 -0.473 0.000 1.427 36 I CB 0.309 38.072 38.000 -0.396 0.000 1.218 36 I HN 0.565 nan 8.210 nan 0.000 0.444 37 E N 0.698 120.828 120.200 -0.117 0.000 2.506 37 E HA 0.187 4.536 4.350 -0.002 0.000 0.308 37 E C -1.971 174.597 176.600 -0.052 0.000 0.931 37 E CA -0.400 55.969 56.400 -0.053 0.000 0.800 37 E CB 1.460 31.157 29.700 -0.005 0.000 1.292 37 E HN 0.080 nan 8.360 nan 0.000 0.401 38 D N 1.629 122.004 120.400 -0.041 0.000 2.527 38 D HA 0.475 5.114 4.640 -0.002 0.000 0.233 38 D C -0.930 175.308 176.300 -0.103 0.000 1.063 38 D CA -0.521 53.420 54.000 -0.099 0.000 0.880 38 D CB 2.261 43.002 40.800 -0.098 0.000 1.457 38 D HN 0.193 nan 8.370 nan 0.000 0.475 39 S N 0.397 115.956 115.700 -0.236 0.000 2.568 39 S HA 0.689 5.158 4.470 -0.002 0.000 0.302 39 S C -1.137 173.217 174.600 -0.410 0.000 1.082 39 S CA -0.614 57.486 58.200 -0.166 0.000 1.009 39 S CB 1.042 64.183 63.200 -0.098 0.000 1.069 39 S HN 0.294 nan 8.310 nan 0.000 0.500 40 Y N 0.563 120.843 120.300 -0.033 0.000 2.492 40 Y HA 0.616 5.165 4.550 -0.002 0.000 0.346 40 Y C 0.034 175.911 175.900 -0.037 0.000 0.997 40 Y CA -0.922 57.154 58.100 -0.040 0.000 1.025 40 Y CB 1.752 40.175 38.460 -0.061 0.000 1.263 40 Y HN 0.539 nan 8.280 nan 0.000 0.454 41 R N 3.120 123.686 120.500 0.109 0.000 2.574 41 R HA 0.641 4.980 4.340 -0.002 0.000 0.288 41 R C -1.944 174.384 176.300 0.047 0.000 1.004 41 R CA -0.787 55.347 56.100 0.057 0.000 0.895 41 R CB 1.729 32.044 30.300 0.024 0.000 1.191 41 R HN 0.829 nan 8.270 nan 0.000 0.444 42 K N 2.931 123.350 120.400 0.032 0.000 2.525 42 K HA 0.135 4.454 4.320 -0.002 0.000 0.254 42 K C -1.667 174.946 176.600 0.020 0.000 0.934 42 K CA -0.653 55.647 56.287 0.021 0.000 0.802 42 K CB 2.312 34.816 32.500 0.007 0.000 1.295 42 K HN 0.663 nan 8.250 nan 0.000 0.433 43 Q N 3.360 123.170 119.800 0.017 0.000 2.279 43 Q HA 0.437 4.776 4.340 -0.002 0.000 0.256 43 Q C -0.868 175.142 176.000 0.017 0.000 0.937 43 Q CA -0.609 55.203 55.803 0.017 0.000 0.933 43 Q CB 1.118 29.863 28.738 0.012 0.000 1.189 43 Q HN 0.468 nan 8.270 nan 0.000 0.417 44 V N 0.589 120.511 119.914 0.012 0.000 3.159 44 V HA 0.694 4.813 4.120 -0.002 0.000 0.308 44 V C -0.988 175.091 176.094 -0.024 0.000 1.190 44 V CA -0.999 61.305 62.300 0.007 0.000 1.037 44 V CB 2.015 33.849 31.823 0.018 0.000 1.060 44 V HN 0.478 nan 8.190 nan 0.000 0.437 45 V N 2.900 122.796 119.914 -0.030 0.000 2.370 45 V HA 0.566 4.685 4.120 -0.002 0.000 0.283 45 V C -0.278 175.731 176.094 -0.142 0.000 1.023 45 V CA -0.190 62.078 62.300 -0.055 0.000 0.857 45 V CB 1.071 32.885 31.823 -0.016 0.000 0.985 45 V HN 0.732 nan 8.190 nan 0.000 0.443 46 I N 4.032 124.474 120.570 -0.213 0.000 2.410 46 I HA 0.426 4.595 4.170 -0.002 0.000 0.286 46 I C -0.196 175.814 176.117 -0.178 0.000 1.009 46 I CA -0.523 60.559 61.300 -0.363 0.000 1.111 46 I CB 1.660 39.287 38.000 -0.621 0.000 1.262 46 I HN 0.609 nan 8.210 nan 0.000 0.443 47 D N 5.378 125.715 120.400 -0.105 0.000 2.708 47 D HA -0.205 4.434 4.640 -0.002 0.000 0.236 47 D C 1.142 177.424 176.300 -0.030 0.000 1.146 47 D CA 1.502 55.474 54.000 -0.046 0.000 0.662 47 D CB -0.911 39.861 40.800 -0.046 0.000 1.059 47 D HN 1.170 nan 8.370 nan 0.000 0.428 48 G N 0.168 108.952 108.800 -0.027 0.000 2.199 48 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.254 48 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.254 48 G C 0.104 174.998 174.900 -0.010 0.000 0.982 48 G CA 0.541 45.634 45.100 -0.012 0.000 0.632 48 G HN 0.598 nan 8.290 nan 0.000 0.529 49 E N 1.419 121.609 120.200 -0.017 0.000 2.167 49 E HA 0.502 4.851 4.350 -0.002 0.000 0.284 49 E C -0.128 176.472 176.600 -0.000 0.000 1.016 49 E CA -0.279 56.123 56.400 0.003 0.000 0.817 49 E CB 0.440 30.159 29.700 0.031 0.000 1.080 49 E HN 0.106 nan 8.360 nan 0.000 0.397 50 T N 4.536 119.094 114.554 0.007 0.000 2.779 50 T HA 0.257 4.606 4.350 -0.002 0.000 0.296 50 T C -0.163 174.551 174.700 0.024 0.000 0.938 50 T CA -0.366 61.738 62.100 0.007 0.000 1.119 50 T CB -0.384 68.487 68.868 0.004 0.000 0.891 50 T HN 0.610 nan 8.240 nan 0.000 0.526 51 C N 3.194 122.514 119.300 0.035 0.000 3.323 51 C HA 0.779 5.238 4.460 -0.002 0.000 0.324 51 C C -1.126 173.899 174.990 0.058 0.000 1.428 51 C CA -1.280 57.778 59.018 0.067 0.000 1.368 51 C CB 0.898 28.765 27.740 0.211 0.000 1.731 51 C HN 0.702 nan 8.230 nan 0.000 0.455 52 L N 2.183 123.441 121.223 0.058 0.000 2.305 52 L HA 0.601 4.940 4.340 -0.002 0.000 0.284 52 L C -0.802 176.121 176.870 0.089 0.000 1.013 52 L CA -0.445 54.422 54.840 0.045 0.000 0.819 52 L CB 1.116 43.180 42.059 0.008 0.000 1.227 52 L HN 0.826 nan 8.230 nan 0.000 0.417 53 L N 4.928 126.198 121.223 0.078 0.000 2.265 53 L HA 0.358 4.697 4.340 -0.002 0.000 0.288 53 L C 0.052 176.957 176.870 0.059 0.000 1.058 53 L CA -0.256 54.636 54.840 0.088 0.000 0.809 53 L CB 1.383 43.474 42.059 0.053 0.000 1.179 53 L HN 0.548 nan 8.230 nan 0.000 0.429 54 D N 5.726 126.163 120.400 0.062 0.000 2.441 54 D HA 0.386 5.025 4.640 -0.002 0.000 0.231 54 D C -0.772 175.559 176.300 0.051 0.000 1.073 54 D CA -0.345 53.682 54.000 0.045 0.000 0.850 54 D CB 1.179 41.993 40.800 0.023 0.000 1.062 54 D HN 0.344 nan 8.370 nan 0.000 0.524 55 I N 3.976 124.591 120.570 0.075 0.000 2.362 55 I HA 0.227 4.396 4.170 -0.002 0.000 0.289 55 I C -0.330 175.850 176.117 0.105 0.000 0.994 55 I CA -1.055 60.299 61.300 0.090 0.000 1.158 55 I CB 2.018 40.071 38.000 0.087 0.000 1.315 55 I HN 0.220 nan 8.210 nan 0.000 0.451 56 L N 6.454 127.701 121.223 0.040 0.000 2.265 56 L HA 0.401 4.740 4.340 -0.002 0.000 0.289 56 L C -0.513 176.348 176.870 -0.015 0.000 1.033 56 L CA 0.031 54.874 54.840 0.004 0.000 0.814 56 L CB 0.971 42.999 42.059 -0.052 0.000 1.203 56 L HN 0.446 nan 8.230 nan 0.000 0.423 57 D N 3.149 123.575 120.400 0.044 0.000 2.359 57 D HA 0.341 4.980 4.640 -0.002 0.000 0.230 57 D C -0.163 176.111 176.300 -0.043 0.000 1.118 57 D CA -0.101 53.921 54.000 0.037 0.000 0.844 57 D CB 0.936 41.840 40.800 0.172 0.000 1.059 57 D HN 0.657 nan 8.370 nan 0.000 0.493 58 T N 0.441 114.921 114.554 -0.123 0.000 2.923 58 T HA 0.750 5.099 4.350 -0.002 0.000 0.281 58 T C 0.231 174.926 174.700 -0.008 0.000 0.995 58 T CA -0.992 61.018 62.100 -0.149 0.000 0.985 58 T CB 1.363 69.954 68.868 -0.461 0.000 1.114 58 T HN 0.354 nan 8.240 nan 0.000 0.548 59 A N 0.058 122.922 122.820 0.074 0.000 2.366 59 A HA 0.608 4.927 4.320 -0.002 0.000 0.272 59 A C 1.355 179.084 177.584 0.242 0.000 1.135 59 A CA -0.236 51.883 52.037 0.137 0.000 0.804 59 A CB -0.077 19.003 19.000 0.133 0.000 1.064 59 A HN 1.160 nan 8.150 nan 0.000 0.499 60 G N 1.810 110.748 108.800 0.231 0.000 2.662 60 G HA2 0.240 4.199 3.960 -0.002 0.000 0.212 60 G HA3 0.240 4.199 3.960 -0.002 0.000 0.212 60 G C 0.516 175.595 174.900 0.299 0.000 1.141 60 G CA -0.208 45.050 45.100 0.264 0.000 0.797 60 G HN 0.599 nan 8.290 nan 0.000 0.531 61 L N 1.337 122.755 121.223 0.325 0.000 2.410 61 L HA 0.331 4.670 4.340 -0.002 0.000 0.273 61 L C 1.920 178.926 176.870 0.228 0.000 1.144 61 L CA -0.080 54.927 54.840 0.278 0.000 0.863 61 L CB 0.987 43.225 42.059 0.297 0.000 1.140 61 L HN 0.363 nan 8.230 nan 0.000 0.463 62 E N 2.370 122.646 120.200 0.127 0.000 2.401 62 E HA -0.146 4.203 4.350 -0.002 0.000 0.199 62 E C 1.898 178.489 176.600 -0.014 0.000 1.023 62 E CA 1.205 57.650 56.400 0.074 0.000 0.859 62 E CB -0.636 29.090 29.700 0.043 0.000 0.780 62 E HN 0.870 nan 8.360 nan 0.000 0.523 63 E N -0.423 119.695 120.200 -0.136 0.000 2.209 63 E HA -0.143 4.206 4.350 -0.002 0.000 0.196 63 E C 1.414 177.768 176.600 -0.410 0.000 0.993 63 E CA 1.279 57.461 56.400 -0.362 0.000 0.819 63 E CB -0.827 28.493 29.700 -0.634 0.000 0.745 63 E HN 0.896 nan 8.360 nan 0.000 0.477 64 Y N 0.281 120.627 120.300 0.076 0.000 2.658 64 Y HA 0.244 4.795 4.550 0.002 0.000 0.276 64 Y C 2.430 178.388 175.900 0.095 0.000 1.167 64 Y CA 0.164 58.316 58.100 0.086 0.000 1.230 64 Y CB 0.044 38.569 38.460 0.109 0.000 1.144 64 Y HN 0.268 nan 8.280 nan 0.000 0.529 65 S N -0.491 115.298 115.700 0.148 0.000 2.474 65 S HA -0.150 4.319 4.470 -0.002 0.000 0.235 65 S C 2.081 176.710 174.600 0.049 0.000 0.997 65 S CA 0.768 59.030 58.200 0.103 0.000 0.949 65 S CB -0.207 63.013 63.200 0.034 0.000 0.766 65 S HN 0.405 nan 8.310 nan 0.000 0.517 66 A N 1.557 124.408 122.820 0.052 0.000 2.119 66 A HA 0.276 4.595 4.320 -0.002 0.000 0.217 66 A C 2.121 179.714 177.584 0.016 0.000 1.153 66 A CA 0.952 53.000 52.037 0.019 0.000 0.692 66 A CB -0.677 18.337 19.000 0.024 0.000 0.799 66 A HN 0.630 nan 8.150 nan 0.000 0.458 67 M N -1.163 118.479 119.600 0.068 0.000 2.558 67 M HA 0.028 4.507 4.480 -0.002 0.000 0.255 67 M C 1.949 178.180 176.300 -0.115 0.000 1.113 67 M CA 0.445 55.785 55.300 0.067 0.000 1.097 67 M CB -0.092 32.624 32.600 0.194 0.000 1.426 67 M HN 0.330 nan 8.290 nan 0.000 0.488 68 R N 0.784 121.133 120.500 -0.252 0.000 2.081 68 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 68 R C 1.560 177.438 176.300 -0.702 0.000 1.131 68 R CA 1.298 56.915 56.100 -0.804 0.000 0.960 68 R CB -0.449 29.637 30.300 -0.355 0.000 0.856 68 R HN 0.393 nan 8.270 nan 0.000 0.436 69 D N 0.595 120.805 120.400 -0.316 0.000 2.116 69 D HA -0.210 4.429 4.640 -0.002 0.000 0.193 69 D C 1.960 178.168 176.300 -0.152 0.000 0.998 69 D CA 1.422 55.304 54.000 -0.197 0.000 0.836 69 D CB -0.112 40.622 40.800 -0.110 0.000 0.951 69 D HN 0.155 nan 8.370 nan 0.000 0.449 70 Q N 0.651 120.380 119.800 -0.119 0.000 2.020 70 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 70 Q C 2.272 178.308 176.000 0.061 0.000 0.982 70 Q CA 1.610 57.405 55.803 -0.013 0.000 0.838 70 Q CB -0.803 27.953 28.738 0.030 0.000 0.899 70 Q HN 0.542 nan 8.270 nan 0.000 0.423 71 Y N -1.077 119.283 120.300 0.101 0.000 2.293 71 Y HA 0.096 4.645 4.550 -0.002 0.000 0.291 71 Y C 1.834 177.863 175.900 0.215 0.000 1.137 71 Y CA 1.032 59.209 58.100 0.129 0.000 1.202 71 Y CB -0.823 37.715 38.460 0.130 0.000 0.990 71 Y HN 0.076 nan 8.280 nan 0.000 0.537 72 M N 0.078 119.825 119.600 0.244 0.000 2.374 72 M HA -0.093 4.386 4.480 -0.002 0.000 0.264 72 M C 2.138 178.616 176.300 0.297 0.000 1.067 72 M CA 1.473 56.992 55.300 0.365 0.000 1.103 72 M CB -0.192 32.396 32.600 -0.021 0.000 1.402 72 M HN 0.183 nan 8.290 nan 0.000 0.444 73 R N -0.654 119.940 120.500 0.157 0.000 2.073 73 R HA -0.086 4.253 4.340 -0.002 0.000 0.229 73 R C 2.365 178.745 176.300 0.135 0.000 1.120 73 R CA 1.707 57.877 56.100 0.116 0.000 0.967 73 R CB -0.406 29.930 30.300 0.059 0.000 0.862 73 R HN 0.226 nan 8.270 nan 0.000 0.436 74 T N -0.769 113.871 114.554 0.143 0.000 3.054 74 T HA 0.138 4.487 4.350 -0.002 0.000 0.259 74 T C 0.835 175.571 174.700 0.061 0.000 1.092 74 T CA 0.443 62.599 62.100 0.093 0.000 1.121 74 T CB -0.123 68.793 68.868 0.081 0.000 0.912 74 T HN 0.332 nan 8.240 nan 0.000 0.489 75 G N 0.410 109.252 108.800 0.070 0.000 2.441 75 G HA2 0.264 4.223 3.960 -0.002 0.000 0.243 75 G HA3 0.264 4.223 3.960 -0.002 0.000 0.243 75 G C 0.294 175.096 174.900 -0.163 0.000 1.281 75 G CA -0.346 44.647 45.100 -0.179 0.000 0.854 75 G HN 0.507 nan 8.290 nan 0.000 0.560 76 E N 0.579 120.660 120.200 -0.199 0.000 2.307 76 E HA 0.204 4.553 4.350 -0.002 0.000 0.195 76 E C 1.198 177.717 176.600 -0.134 0.000 0.975 76 E CA 0.452 56.790 56.400 -0.103 0.000 0.878 76 E CB 0.676 30.358 29.700 -0.029 0.000 0.845 76 E HN 0.562 nan 8.360 nan 0.000 0.488 77 G N 0.213 108.838 108.800 -0.293 0.000 2.718 77 G HA2 0.527 4.486 3.960 -0.002 0.000 0.295 77 G HA3 0.527 4.486 3.960 -0.002 0.000 0.295 77 G C -1.622 173.005 174.900 -0.454 0.000 1.421 77 G CA -0.715 44.272 45.100 -0.189 0.000 0.902 77 G HN -0.051 nan 8.290 nan 0.000 0.501 78 F N 0.262 120.219 119.950 0.011 0.000 2.493 78 F HA 0.498 5.024 4.527 -0.002 0.000 0.329 78 F C -0.151 175.634 175.800 -0.024 0.000 1.126 78 F CA -0.832 57.172 58.000 0.007 0.000 0.937 78 F CB 2.448 41.465 39.000 0.029 0.000 1.146 78 F HN 0.290 nan 8.300 nan 0.000 0.442 79 L N 4.192 125.447 121.223 0.054 0.000 2.261 79 L HA 0.430 4.769 4.340 -0.002 0.000 0.289 79 L C -0.862 176.009 176.870 0.001 0.000 1.059 79 L CA -0.035 54.773 54.840 -0.052 0.000 0.816 79 L CB 0.150 42.057 42.059 -0.253 0.000 1.191 79 L HN 0.708 nan 8.230 nan 0.000 0.431 80 C N 5.140 124.471 119.300 0.051 0.000 2.203 80 C HA 0.521 4.980 4.460 -0.002 0.000 0.325 80 C C 0.168 175.209 174.990 0.085 0.000 1.156 80 C CA -1.047 58.012 59.018 0.068 0.000 1.597 80 C CB -0.153 27.673 27.740 0.143 0.000 2.148 80 C HN 0.500 nan 8.230 nan 0.000 0.472 81 V N 5.222 125.138 119.914 0.004 0.000 2.427 81 V HA 0.648 4.767 4.120 -0.002 0.000 0.286 81 V C -0.087 176.073 176.094 0.110 0.000 1.034 81 V CA -0.313 61.983 62.300 -0.007 0.000 0.893 81 V CB 0.891 32.658 31.823 -0.093 0.000 0.982 81 V HN 0.757 nan 8.190 nan 0.000 0.452 82 F N 2.307 122.303 119.950 0.076 0.000 2.654 82 F HA 1.001 5.526 4.527 -0.002 0.000 0.334 82 F C -0.092 175.763 175.800 0.091 0.000 1.078 82 F CA -1.508 56.557 58.000 0.108 0.000 0.986 82 F CB 1.518 40.651 39.000 0.221 0.000 1.362 82 F HN 0.555 nan 8.300 nan 0.000 0.498 83 A N 1.301 124.222 122.820 0.168 0.000 2.330 83 A HA 0.593 4.912 4.320 -0.002 0.000 0.327 83 A C 0.631 178.327 177.584 0.187 0.000 1.155 83 A CA -0.616 51.434 52.037 0.021 0.000 0.803 83 A CB 0.438 19.463 19.000 0.041 0.000 1.208 83 A HN 1.109 nan 8.150 nan 0.000 0.477 84 I N 0.241 120.840 120.570 0.049 0.000 2.916 84 I HA -0.063 4.106 4.170 -0.002 0.000 0.267 84 I C 1.043 177.227 176.117 0.112 0.000 1.263 84 I CA 1.349 62.741 61.300 0.154 0.000 1.471 84 I CB -0.254 37.787 38.000 0.069 0.000 1.089 84 I HN 0.570 nan 8.210 nan 0.000 0.468 85 N N 1.025 119.776 118.700 0.084 0.000 2.279 85 N HA 0.028 4.767 4.740 -0.002 0.000 0.226 85 N C -0.366 175.195 175.510 0.085 0.000 1.126 85 N CA -0.085 53.004 53.050 0.065 0.000 0.846 85 N CB -0.272 38.238 38.487 0.039 0.000 1.050 85 N HN 0.356 nan 8.380 nan 0.000 0.502 86 N N 0.039 118.820 118.700 0.134 0.000 2.675 86 N HA 0.166 4.905 4.740 -0.002 0.000 0.254 86 N C -0.073 175.543 175.510 0.177 0.000 1.224 86 N CA -0.134 53.002 53.050 0.142 0.000 0.777 86 N CB 1.057 39.633 38.487 0.149 0.000 1.256 86 N HN -0.124 nan 8.380 nan 0.000 0.531 87 T N 1.084 115.711 114.554 0.122 0.000 2.720 87 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 87 T C 1.582 176.375 174.700 0.156 0.000 1.037 87 T CA 1.398 63.570 62.100 0.121 0.000 1.144 87 T CB 0.143 69.052 68.868 0.069 0.000 0.864 87 T HN 0.357 nan 8.240 nan 0.000 0.444 88 K N 1.810 122.286 120.400 0.127 0.000 2.103 88 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 88 K C 2.450 179.140 176.600 0.149 0.000 1.048 88 K CA 1.873 58.231 56.287 0.118 0.000 0.930 88 K CB -0.651 31.909 32.500 0.100 0.000 0.716 88 K HN 0.421 nan 8.250 nan 0.000 0.444 89 S N -0.588 115.229 115.700 0.194 0.000 2.399 89 S HA -0.142 4.327 4.470 -0.002 0.000 0.231 89 S C 2.022 176.776 174.600 0.257 0.000 1.022 89 S CA 0.872 59.217 58.200 0.242 0.000 0.983 89 S CB -0.741 62.621 63.200 0.269 0.000 0.803 89 S HN 0.366 nan 8.310 nan 0.000 0.480 90 F N 2.744 122.701 119.950 0.011 0.000 2.113 90 F HA 0.071 4.597 4.527 -0.002 0.000 0.297 90 F C 2.246 177.953 175.800 -0.155 0.000 1.103 90 F CA 1.681 59.486 58.000 -0.325 0.000 1.248 90 F CB -0.534 38.109 39.000 -0.596 0.000 0.999 90 F HN 0.222 nan 8.300 nan 0.000 0.475 91 E N -0.159 119.991 120.200 -0.084 0.000 2.110 91 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 91 E C 1.684 178.250 176.600 -0.058 0.000 0.988 91 E CA 1.332 57.655 56.400 -0.129 0.000 0.804 91 E CB -0.291 29.407 29.700 -0.003 0.000 0.745 91 E HN 0.423 nan 8.360 nan 0.000 0.458 92 D N 0.615 121.045 120.400 0.050 0.000 2.263 92 D HA -0.123 4.516 4.640 -0.002 0.000 0.208 92 D C 1.785 178.226 176.300 0.234 0.000 0.971 92 D CA 0.507 54.595 54.000 0.146 0.000 0.867 92 D CB -0.041 40.921 40.800 0.270 0.000 0.929 92 D HN 0.142 nan 8.370 nan 0.000 0.492 93 I N 0.585 121.247 120.570 0.154 0.000 2.194 93 I HA -0.287 3.882 4.170 -0.002 0.000 0.246 93 I C 2.247 178.492 176.117 0.214 0.000 1.093 93 I CA 1.308 62.735 61.300 0.211 0.000 1.355 93 I CB -1.014 37.014 38.000 0.046 0.000 1.046 93 I HN 0.136 nan 8.210 nan 0.000 0.413 94 H N 1.326 120.419 119.070 0.037 0.000 2.387 94 H HA -0.172 4.383 4.556 -0.002 0.000 0.299 94 H C 2.198 177.517 175.328 -0.016 0.000 1.099 94 H CA 1.688 57.767 56.048 0.053 0.000 1.315 94 H CB 0.181 29.951 29.762 0.014 0.000 1.380 94 H HN 0.242 nan 8.280 nan 0.000 0.513 95 Q N -0.546 119.230 119.800 -0.040 0.000 2.124 95 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 95 Q C 2.119 177.957 176.000 -0.271 0.000 0.977 95 Q CA 1.391 57.079 55.803 -0.193 0.000 0.850 95 Q CB -0.517 28.091 28.738 -0.217 0.000 0.901 95 Q HN 0.648 nan 8.270 nan 0.000 0.429 96 Y N 0.560 120.814 120.300 -0.076 0.000 2.200 96 Y HA -0.130 4.419 4.550 -0.002 0.000 0.290 96 Y C 2.616 178.400 175.900 -0.194 0.000 1.137 96 Y CA 1.177 59.229 58.100 -0.080 0.000 1.163 96 Y CB -0.148 38.314 38.460 0.003 0.000 0.988 96 Y HN 0.039 nan 8.280 nan 0.000 0.518 97 R N 0.979 121.413 120.500 -0.111 0.000 2.081 97 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 97 R C 1.708 177.772 176.300 -0.393 0.000 1.131 97 R CA 1.623 57.515 56.100 -0.346 0.000 0.960 97 R CB -0.219 29.703 30.300 -0.631 0.000 0.856 97 R HN 0.325 nan 8.270 nan 0.000 0.436 98 E N 0.642 120.587 120.200 -0.425 0.000 2.110 98 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 98 E C 1.895 178.342 176.600 -0.255 0.000 0.988 98 E CA 0.982 57.158 56.400 -0.372 0.000 0.804 98 E CB -0.139 29.325 29.700 -0.392 0.000 0.745 98 E HN 0.485 nan 8.360 nan 0.000 0.458 99 Q N 0.321 119.980 119.800 -0.235 0.000 2.046 99 Q HA -0.095 4.244 4.340 -0.002 0.000 0.200 99 Q C 2.372 178.242 176.000 -0.216 0.000 0.975 99 Q CA 0.891 56.575 55.803 -0.198 0.000 0.836 99 Q CB -0.051 28.574 28.738 -0.187 0.000 0.896 99 Q HN 0.222 nan 8.270 nan 0.000 0.428 100 I N 0.905 121.309 120.570 -0.278 0.000 2.151 100 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 100 I C 2.561 178.518 176.117 -0.267 0.000 1.080 100 I CA 1.546 62.615 61.300 -0.384 0.000 1.339 100 I CB -0.339 37.297 38.000 -0.607 0.000 1.039 100 I HN 0.224 nan 8.210 nan 0.000 0.409 101 K N 1.151 121.407 120.400 -0.240 0.000 2.026 101 K HA -0.250 4.069 4.320 -0.002 0.000 0.208 101 K C 2.390 178.918 176.600 -0.121 0.000 1.048 101 K CA 1.617 57.802 56.287 -0.171 0.000 0.929 101 K CB -0.120 32.269 32.500 -0.185 0.000 0.713 101 K HN 0.158 nan 8.250 nan 0.000 0.439 102 R N 0.218 120.641 120.500 -0.128 0.000 2.066 102 R HA -0.089 4.250 4.340 -0.002 0.000 0.232 102 R C 2.022 178.275 176.300 -0.079 0.000 1.131 102 R CA 1.531 57.574 56.100 -0.095 0.000 0.955 102 R CB -0.206 30.033 30.300 -0.101 0.000 0.851 102 R HN 0.082 nan 8.270 nan 0.000 0.432 103 V N 1.505 121.361 119.914 -0.097 0.000 2.358 103 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 103 V C 2.083 178.153 176.094 -0.040 0.000 1.047 103 V CA 1.602 63.859 62.300 -0.072 0.000 1.035 103 V CB -0.312 31.458 31.823 -0.089 0.000 0.658 103 V HN 0.261 nan 8.190 nan 0.000 0.452 104 K N -0.488 119.882 120.400 -0.049 0.000 2.418 104 K HA -0.011 4.308 4.320 -0.002 0.000 0.195 104 K C 0.790 177.390 176.600 0.001 0.000 1.035 104 K CA 0.573 56.855 56.287 -0.008 0.000 1.003 104 K CB -0.541 31.953 32.500 -0.009 0.000 0.793 104 K HN 0.537 nan 8.250 nan 0.000 0.494 105 D N 0.668 121.056 120.400 -0.020 0.000 2.708 105 D HA -0.163 4.476 4.640 -0.002 0.000 0.236 105 D C -1.125 175.178 176.300 0.005 0.000 1.146 105 D CA 0.774 54.768 54.000 -0.010 0.000 0.662 105 D CB -0.882 39.918 40.800 -0.000 0.000 1.059 105 D HN 0.122 nan 8.370 nan 0.000 0.428 106 S N -0.174 115.526 115.700 -0.001 0.000 2.537 106 S HA 0.443 4.912 4.470 -0.002 0.000 0.270 106 S C -0.674 173.927 174.600 0.002 0.000 1.142 106 S CA -0.161 58.054 58.200 0.024 0.000 0.870 106 S CB 1.398 64.642 63.200 0.072 0.000 1.112 106 S HN 0.179 nan 8.310 nan 0.000 0.466 107 D N 1.587 121.997 120.400 0.017 0.000 2.559 107 D HA 0.210 4.849 4.640 -0.002 0.000 0.234 107 D C -0.489 175.838 176.300 0.045 0.000 1.226 107 D CA -0.191 53.812 54.000 0.006 0.000 0.830 107 D CB 0.079 40.884 40.800 0.008 0.000 1.028 107 D HN 0.480 nan 8.370 nan 0.000 0.492 108 D N 0.810 121.261 120.400 0.084 0.000 2.804 108 D HA 0.116 4.755 4.640 -0.002 0.000 0.308 108 D C -0.073 176.343 176.300 0.193 0.000 1.371 108 D CA -0.262 53.822 54.000 0.141 0.000 0.823 108 D CB 1.826 42.715 40.800 0.149 0.000 1.126 108 D HN 0.023 nan 8.370 nan 0.000 0.467 109 V N 2.189 122.158 119.914 0.091 0.000 2.555 109 V HA 0.145 4.264 4.120 -0.002 0.000 0.286 109 V C -1.998 174.139 176.094 0.073 0.000 1.044 109 V CA -1.239 61.088 62.300 0.044 0.000 1.026 109 V CB 0.714 32.551 31.823 0.023 0.000 0.981 109 V HN -0.008 nan 8.190 nan 0.000 0.480 110 P HA 0.302 nan 4.420 nan 0.000 0.266 110 P C -0.493 176.894 177.300 0.145 0.000 1.215 110 P CA 0.428 63.575 63.100 0.079 0.000 0.763 110 P CB 0.307 32.021 31.700 0.022 0.000 0.806 111 M N 1.729 121.409 119.600 0.133 0.000 2.569 111 M HA 0.492 4.971 4.480 -0.002 0.000 0.279 111 M C -1.282 175.091 176.300 0.121 0.000 1.253 111 M CA -1.012 54.379 55.300 0.151 0.000 0.867 111 M CB 2.655 35.343 32.600 0.147 0.000 1.727 111 M HN -0.137 nan 8.290 nan 0.000 0.467 112 V N 1.965 121.943 119.914 0.106 0.000 2.709 112 V HA 0.483 4.602 4.120 -0.002 0.000 0.308 112 V C -1.261 174.912 176.094 0.132 0.000 1.062 112 V CA -0.793 61.563 62.300 0.094 0.000 0.901 112 V CB 2.332 34.161 31.823 0.011 0.000 1.003 112 V HN 0.691 nan 8.190 nan 0.000 0.425 113 L N 5.847 127.202 121.223 0.219 0.000 2.290 113 L HA 0.650 4.989 4.340 -0.002 0.000 0.284 113 L C -0.493 176.557 176.870 0.300 0.000 1.078 113 L CA 0.377 55.418 54.840 0.335 0.000 0.815 113 L CB 1.353 43.690 42.059 0.463 0.000 1.162 113 L HN 0.469 nan 8.230 nan 0.000 0.435 114 V N 4.726 124.750 119.914 0.184 0.000 2.444 114 V HA 0.587 4.706 4.120 -0.002 0.000 0.294 114 V C 0.515 176.437 176.094 -0.286 0.000 1.022 114 V CA -0.482 61.775 62.300 -0.072 0.000 0.850 114 V CB 1.450 33.167 31.823 -0.177 0.000 0.992 114 V HN 0.890 nan 8.190 nan 0.000 0.426 115 G N 3.054 111.615 108.800 -0.397 0.000 2.475 115 G HA2 0.385 4.344 3.960 -0.002 0.000 0.322 115 G HA3 0.385 4.344 3.960 -0.002 0.000 0.322 115 G C -0.340 174.267 174.900 -0.488 0.000 1.044 115 G CA -0.302 44.292 45.100 -0.845 0.000 1.047 115 G HN 0.615 nan 8.290 nan 0.000 0.436 116 N N 1.249 119.675 118.700 -0.456 0.000 2.458 116 N HA 0.307 5.046 4.740 -0.002 0.000 0.271 116 N C 0.689 176.094 175.510 -0.175 0.000 1.210 116 N CA -0.504 52.395 53.050 -0.251 0.000 0.978 116 N CB 0.510 38.883 38.487 -0.190 0.000 1.206 116 N HN 0.489 nan 8.380 nan 0.000 0.536 117 K N -0.599 119.727 120.400 -0.122 0.000 3.251 117 K HA -0.176 4.143 4.320 -0.002 0.000 0.282 117 K C 0.757 177.306 176.600 -0.085 0.000 1.201 117 K CA 0.769 57.004 56.287 -0.087 0.000 0.827 117 K CB -2.676 29.794 32.500 -0.050 0.000 1.286 117 K HN 0.696 nan 8.250 nan 0.000 0.503 118 C N -0.535 118.703 119.300 -0.104 0.000 2.491 118 C HA -0.027 4.432 4.460 -0.002 0.000 0.277 118 C C 2.008 176.951 174.990 -0.078 0.000 1.455 118 C CA 0.618 59.585 59.018 -0.085 0.000 1.758 118 C CB -0.583 27.098 27.740 -0.098 0.000 1.745 118 C HN 0.578 nan 8.230 nan 0.000 0.558 119 D N 1.103 121.448 120.400 -0.093 0.000 2.312 119 D HA -0.027 4.612 4.640 -0.002 0.000 0.211 119 D C 0.739 177.001 176.300 -0.064 0.000 0.964 119 D CA 0.438 54.384 54.000 -0.090 0.000 0.877 119 D CB -0.165 40.558 40.800 -0.129 0.000 0.924 119 D HN 0.545 nan 8.370 nan 0.000 0.515 120 L N 0.482 121.674 121.223 -0.051 0.000 2.375 120 L HA 0.389 4.728 4.340 -0.002 0.000 0.271 120 L C 1.273 178.130 176.870 -0.021 0.000 1.107 120 L CA -0.524 54.298 54.840 -0.030 0.000 0.806 120 L CB 1.695 43.743 42.059 -0.018 0.000 1.146 120 L HN -0.092 nan 8.230 nan 0.000 0.447 121 A N 2.117 124.928 122.820 -0.014 0.000 2.308 121 A HA 0.310 4.629 4.320 -0.002 0.000 0.217 121 A C 1.316 178.898 177.584 -0.003 0.000 1.216 121 A CA 0.459 52.490 52.037 -0.010 0.000 0.864 121 A CB -0.012 18.982 19.000 -0.010 0.000 0.902 121 A HN 0.723 nan 8.150 nan 0.000 0.499 122 A N 0.723 123.544 122.820 0.002 0.000 3.033 122 A HA 0.311 4.630 4.320 -0.002 0.000 0.250 122 A C 0.728 178.318 177.584 0.011 0.000 1.633 122 A CA -0.370 51.671 52.037 0.008 0.000 1.290 122 A CB -0.817 18.191 19.000 0.013 0.000 1.048 122 A HN 0.460 nan 8.150 nan 0.000 0.648 123 R N 0.581 121.084 120.500 0.006 0.000 2.347 123 R HA 0.227 4.566 4.340 -0.002 0.000 0.304 123 R C 0.854 177.154 176.300 0.001 0.000 1.072 123 R CA 0.944 57.048 56.100 0.007 0.000 0.980 123 R CB 0.459 30.760 30.300 0.002 0.000 0.986 123 R HN 0.434 nan 8.270 nan 0.000 0.448 124 T N -0.374 114.181 114.554 0.003 0.000 2.975 124 T HA 0.157 4.506 4.350 -0.002 0.000 0.257 124 T C 0.132 174.792 174.700 -0.067 0.000 1.003 124 T CA -0.240 61.849 62.100 -0.017 0.000 0.932 124 T CB 0.539 69.408 68.868 0.002 0.000 1.087 124 T HN 0.213 nan 8.240 nan 0.000 0.512 125 V N 3.201 123.068 119.914 -0.077 0.000 2.328 125 V HA 0.432 4.551 4.120 -0.002 0.000 0.278 125 V C -0.283 175.720 176.094 -0.152 0.000 1.021 125 V CA -1.022 61.140 62.300 -0.229 0.000 0.838 125 V CB 1.221 32.853 31.823 -0.319 0.000 0.999 125 V HN 0.323 nan 8.190 nan 0.000 0.447 126 E N 2.060 122.152 120.200 -0.179 0.000 2.366 126 E HA 0.164 4.513 4.350 -0.002 0.000 0.266 126 E C 1.322 177.857 176.600 -0.108 0.000 1.051 126 E CA 0.014 56.353 56.400 -0.102 0.000 0.884 126 E CB 1.534 31.182 29.700 -0.085 0.000 1.006 126 E HN 0.575 nan 8.360 nan 0.000 0.417 127 S N 2.592 118.288 115.700 -0.006 0.000 2.372 127 S HA -0.278 4.191 4.470 -0.002 0.000 0.227 127 S C 1.807 176.377 174.600 -0.049 0.000 1.044 127 S CA 2.047 60.291 58.200 0.073 0.000 1.050 127 S CB -0.009 63.277 63.200 0.143 0.000 0.901 127 S HN 0.560 nan 8.310 nan 0.000 0.447 128 R N 0.294 120.764 120.500 -0.051 0.000 2.120 128 R HA -0.080 4.259 4.340 -0.002 0.000 0.234 128 R C 2.497 178.724 176.300 -0.122 0.000 1.123 128 R CA 1.755 57.818 56.100 -0.063 0.000 0.975 128 R CB -0.273 30.002 30.300 -0.041 0.000 0.866 128 R HN 0.570 nan 8.270 nan 0.000 0.446 129 Q N -0.434 119.259 119.800 -0.179 0.000 2.084 129 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 129 Q C 2.116 177.989 176.000 -0.211 0.000 0.978 129 Q CA 1.707 57.387 55.803 -0.204 0.000 0.844 129 Q CB -0.084 28.463 28.738 -0.318 0.000 0.898 129 Q HN 0.455 nan 8.270 nan 0.000 0.426 130 A N 0.839 123.403 122.820 -0.427 0.000 1.929 130 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 130 A C 1.961 179.267 177.584 -0.463 0.000 1.176 130 A CA 1.012 52.754 52.037 -0.493 0.000 0.628 130 A CB -0.325 18.053 19.000 -1.035 0.000 0.816 130 A HN 0.307 nan 8.150 nan 0.000 0.444 131 Q N -0.123 119.453 119.800 -0.373 0.000 2.112 131 Q HA -0.226 4.113 4.340 -0.002 0.000 0.206 131 Q C 1.384 177.342 176.000 -0.069 0.000 0.987 131 Q CA 1.667 57.414 55.803 -0.093 0.000 0.858 131 Q CB -0.269 28.474 28.738 0.008 0.000 0.905 131 Q HN 0.582 nan 8.270 nan 0.000 0.420 132 D N 0.359 120.705 120.400 -0.090 0.000 2.144 132 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 132 D C 1.796 178.017 176.300 -0.133 0.000 0.978 132 D CA 0.615 54.567 54.000 -0.081 0.000 0.833 132 D CB -0.165 40.594 40.800 -0.068 0.000 0.961 132 D HN 0.097 nan 8.370 nan 0.000 0.470 133 L N 1.026 122.154 121.223 -0.158 0.000 2.017 133 L HA -0.048 4.290 4.340 -0.002 0.000 0.208 133 L C 2.114 178.715 176.870 -0.449 0.000 1.073 133 L CA 1.847 56.483 54.840 -0.340 0.000 0.745 133 L CB -0.911 40.963 42.059 -0.307 0.000 0.894 133 L HN -0.021 nan 8.230 nan 0.000 0.432 134 A N -0.202 122.505 122.820 -0.189 0.000 1.908 134 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 134 A C 2.550 180.127 177.584 -0.012 0.000 1.181 134 A CA 1.962 53.982 52.037 -0.028 0.000 0.627 134 A CB -0.759 18.322 19.000 0.134 0.000 0.818 134 A HN 0.553 nan 8.150 nan 0.000 0.445 135 R N 0.391 120.874 120.500 -0.029 0.000 2.091 135 R HA -0.173 4.166 4.340 -0.002 0.000 0.238 135 R C 2.394 178.689 176.300 -0.007 0.000 1.136 135 R CA 2.223 58.323 56.100 0.000 0.000 0.959 135 R CB -0.383 29.913 30.300 -0.007 0.000 0.856 135 R HN 0.642 nan 8.270 nan 0.000 0.437 136 S N -0.669 114.975 115.700 -0.092 0.000 2.419 136 S HA -0.134 4.335 4.470 -0.002 0.000 0.233 136 S C 1.418 176.087 174.600 0.115 0.000 1.016 136 S CA 0.714 58.882 58.200 -0.053 0.000 0.974 136 S CB -0.278 62.828 63.200 -0.156 0.000 0.786 136 S HN 0.446 nan 8.310 nan 0.000 0.492 137 Y N 1.779 122.108 120.300 0.049 0.000 2.482 137 Y HA 0.408 4.957 4.550 -0.002 0.000 0.270 137 Y C 1.995 177.929 175.900 0.057 0.000 1.152 137 Y CA -0.995 57.138 58.100 0.054 0.000 1.292 137 Y CB -0.842 37.653 38.460 0.060 0.000 1.070 137 Y HN 0.426 nan 8.280 nan 0.000 0.528 138 G N 1.489 110.404 108.800 0.193 0.000 2.198 138 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.257 138 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.257 138 G C 0.133 175.117 174.900 0.141 0.000 1.042 138 G CA 0.487 45.670 45.100 0.138 0.000 0.791 138 G HN 0.493 nan 8.290 nan 0.000 0.502 139 I N -3.343 117.324 120.570 0.161 0.000 3.042 139 I HA 0.868 5.037 4.170 -0.002 0.000 0.310 139 I C -2.499 173.706 176.117 0.147 0.000 1.117 139 I CA -3.281 58.113 61.300 0.157 0.000 1.003 139 I CB 2.238 40.355 38.000 0.195 0.000 1.228 139 I HN -0.100 nan 8.210 nan 0.000 0.443 140 P HA 0.193 nan 4.420 nan 0.000 0.277 140 P C -1.711 175.711 177.300 0.203 0.000 1.240 140 P CA 0.160 63.340 63.100 0.134 0.000 0.798 140 P CB 0.432 32.181 31.700 0.081 0.000 0.979 141 Y N 2.443 122.783 120.300 0.067 0.000 2.352 141 Y HA 0.671 5.220 4.550 -0.002 0.000 0.339 141 Y C -0.935 174.988 175.900 0.040 0.000 0.992 141 Y CA -1.210 56.938 58.100 0.080 0.000 1.100 141 Y CB 0.907 39.430 38.460 0.104 0.000 1.192 141 Y HN 0.304 nan 8.280 nan 0.000 0.458 142 I N 5.701 125.924 120.570 -0.577 0.000 2.607 142 I HA 0.343 4.512 4.170 -0.002 0.000 0.290 142 I C -1.287 174.405 176.117 -0.709 0.000 1.129 142 I CA -0.592 60.361 61.300 -0.578 0.000 1.042 142 I CB 1.731 39.571 38.000 -0.268 0.000 1.242 142 I HN 0.694 nan 8.210 nan 0.000 0.421 143 E N 4.820 124.661 120.200 -0.599 0.000 2.266 143 E HA 0.452 4.801 4.350 -0.002 0.000 0.277 143 E C -0.804 175.637 176.600 -0.266 0.000 1.018 143 E CA -0.432 55.722 56.400 -0.410 0.000 0.840 143 E CB 1.763 31.297 29.700 -0.277 0.000 1.082 143 E HN 0.631 nan 8.360 nan 0.000 0.395 144 T N -1.230 113.186 114.554 -0.231 0.000 2.896 144 T HA 0.508 4.857 4.350 -0.002 0.000 0.297 144 T C -0.581 174.026 174.700 -0.155 0.000 1.108 144 T CA -0.948 61.045 62.100 -0.178 0.000 1.004 144 T CB 1.805 70.571 68.868 -0.171 0.000 1.159 144 T HN 0.225 nan 8.240 nan 0.000 0.499 145 S N -0.114 115.503 115.700 -0.138 0.000 2.756 145 S HA 0.594 5.063 4.470 -0.002 0.000 0.303 145 S C 1.181 175.694 174.600 -0.144 0.000 1.135 145 S CA -0.181 57.930 58.200 -0.148 0.000 1.066 145 S CB 0.659 63.759 63.200 -0.167 0.000 1.008 145 S HN 1.151 nan 8.310 nan 0.000 0.482 146 A N 4.939 127.699 122.820 -0.100 0.000 2.019 146 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 146 A C 1.989 179.449 177.584 -0.207 0.000 1.164 146 A CA 1.629 53.650 52.037 -0.026 0.000 0.644 146 A CB -0.387 18.703 19.000 0.150 0.000 0.805 146 A HN 0.823 nan 8.150 nan 0.000 0.449 147 K N -0.446 119.582 120.400 -0.620 0.000 2.031 147 K HA -0.119 4.200 4.320 -0.002 0.000 0.205 147 K C 1.959 178.222 176.600 -0.562 0.000 1.049 147 K CA 1.854 57.385 56.287 -1.260 0.000 0.939 147 K CB -0.185 31.608 32.500 -1.179 0.000 0.717 147 K HN 0.574 nan 8.250 nan 0.000 0.438 148 T N -2.630 111.723 114.554 -0.336 0.000 3.044 148 T HA 0.213 4.562 4.350 -0.002 0.000 0.250 148 T C 0.648 175.262 174.700 -0.143 0.000 1.081 148 T CA -0.031 61.947 62.100 -0.203 0.000 1.040 148 T CB 0.079 68.850 68.868 -0.162 0.000 0.962 148 T HN 0.354 nan 8.240 nan 0.000 0.506 149 R N -0.273 120.143 120.500 -0.140 0.000 3.653 149 R HA -0.151 4.188 4.340 -0.002 0.000 0.485 149 R C 0.265 176.503 176.300 -0.103 0.000 0.840 149 R CA 0.882 56.920 56.100 -0.103 0.000 1.409 149 R CB -1.906 28.344 30.300 -0.084 0.000 2.089 149 R HN 0.663 nan 8.270 nan 0.000 0.482 150 Q N 0.914 120.647 119.800 -0.111 0.000 2.269 150 Q HA 0.124 4.463 4.340 -0.002 0.000 0.300 150 Q C 1.290 177.223 176.000 -0.113 0.000 1.070 150 Q CA 1.617 57.356 55.803 -0.106 0.000 0.957 150 Q CB 0.320 28.994 28.738 -0.107 0.000 1.131 150 Q HN 0.402 nan 8.270 nan 0.000 0.377 151 G N 2.439 111.172 108.800 -0.111 0.000 2.189 151 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.267 151 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.267 151 G C 0.625 175.458 174.900 -0.111 0.000 0.975 151 G CA 0.427 45.454 45.100 -0.122 0.000 0.644 151 G HN 0.561 nan 8.290 nan 0.000 0.537 152 V N 0.456 120.317 119.914 -0.087 0.000 2.244 152 V HA -0.134 3.985 4.120 -0.002 0.000 0.244 152 V C 2.472 178.577 176.094 0.019 0.000 1.042 152 V CA 2.820 65.110 62.300 -0.017 0.000 1.006 152 V CB -0.456 31.361 31.823 -0.011 0.000 0.641 152 V HN 0.614 nan 8.190 nan 0.000 0.446 153 E N 0.027 120.146 120.200 -0.136 0.000 2.085 153 E HA -0.285 4.064 4.350 -0.002 0.000 0.194 153 E C 1.867 178.263 176.600 -0.339 0.000 0.994 153 E CA 1.635 57.820 56.400 -0.359 0.000 0.801 153 E CB -0.107 29.263 29.700 -0.549 0.000 0.743 153 E HN 0.619 nan 8.360 nan 0.000 0.453 154 D N 0.342 120.620 120.400 -0.204 0.000 2.123 154 D HA -0.188 4.451 4.640 -0.002 0.000 0.196 154 D C 1.810 178.077 176.300 -0.056 0.000 0.992 154 D CA 1.434 55.366 54.000 -0.113 0.000 0.833 154 D CB -0.413 40.328 40.800 -0.097 0.000 0.954 154 D HN 0.318 nan 8.370 nan 0.000 0.455 155 A N 0.204 122.971 122.820 -0.088 0.000 1.877 155 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 155 A C 2.117 179.620 177.584 -0.134 0.000 1.186 155 A CA 1.039 52.983 52.037 -0.155 0.000 0.620 155 A CB -0.996 17.838 19.000 -0.276 0.000 0.822 155 A HN 0.154 nan 8.150 nan 0.000 0.443 156 F N -1.731 118.195 119.950 -0.040 0.000 2.146 156 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 156 F C 2.266 178.156 175.800 0.150 0.000 1.096 156 F CA 1.242 59.262 58.000 0.033 0.000 1.275 156 F CB -0.527 38.493 39.000 0.033 0.000 1.008 156 F HN 0.235 nan 8.300 nan 0.000 0.480 157 Y N 0.181 120.533 120.300 0.087 0.000 2.242 157 Y HA -0.156 4.393 4.550 -0.002 0.000 0.291 157 Y C 2.669 178.541 175.900 -0.046 0.000 1.137 157 Y CA 1.038 59.133 58.100 -0.008 0.000 1.181 157 Y CB -1.780 36.672 38.460 -0.013 0.000 0.989 157 Y HN 0.002 nan 8.280 nan 0.000 0.527 158 T N 0.668 115.296 114.554 0.124 0.000 2.788 158 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 158 T C 2.063 176.771 174.700 0.012 0.000 1.044 158 T CA 1.235 63.359 62.100 0.042 0.000 1.139 158 T CB -0.590 68.285 68.868 0.011 0.000 0.867 158 T HN 0.163 nan 8.240 nan 0.000 0.454 159 L N 1.314 122.540 121.223 0.004 0.000 2.046 159 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 159 L C 2.409 179.250 176.870 -0.048 0.000 1.077 159 L CA 1.419 56.251 54.840 -0.013 0.000 0.747 159 L CB -0.772 41.271 42.059 -0.028 0.000 0.896 159 L HN 0.065 nan 8.230 nan 0.000 0.432 160 V N 0.071 119.920 119.914 -0.109 0.000 2.332 160 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 160 V C 2.705 178.650 176.094 -0.248 0.000 1.055 160 V CA 2.182 64.277 62.300 -0.341 0.000 1.038 160 V CB -0.708 30.780 31.823 -0.559 0.000 0.651 160 V HN 0.474 nan 8.190 nan 0.000 0.450 161 R N -0.393 120.029 120.500 -0.129 0.000 2.152 161 R HA -0.120 4.219 4.340 -0.002 0.000 0.232 161 R C 2.274 178.571 176.300 -0.005 0.000 1.117 161 R CA 1.068 57.133 56.100 -0.058 0.000 0.981 161 R CB -0.225 30.062 30.300 -0.023 0.000 0.870 161 R HN 0.526 nan 8.270 nan 0.000 0.451 162 E N 0.857 121.062 120.200 0.008 0.000 2.072 162 E HA -0.115 4.234 4.350 -0.002 0.000 0.190 162 E C 2.083 178.728 176.600 0.075 0.000 0.982 162 E CA 0.915 57.345 56.400 0.049 0.000 0.803 162 E CB -0.102 29.631 29.700 0.056 0.000 0.755 162 E HN 0.353 nan 8.360 nan 0.000 0.453 163 I N 0.915 121.517 120.570 0.055 0.000 2.208 163 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 163 I C 2.412 178.629 176.117 0.167 0.000 1.097 163 I CA 1.219 62.584 61.300 0.109 0.000 1.363 163 I CB -0.236 37.850 38.000 0.144 0.000 1.051 163 I HN -0.017 nan 8.210 nan 0.000 0.413 164 R N 0.363 120.939 120.500 0.127 0.000 2.241 164 R HA -0.158 4.181 4.340 -0.002 0.000 0.224 164 R C 1.989 178.356 176.300 0.111 0.000 1.101 164 R CA 0.875 57.055 56.100 0.133 0.000 0.995 164 R CB -0.203 30.145 30.300 0.081 0.000 0.870 164 R HN 0.531 nan 8.270 nan 0.000 0.463 165 Q N -0.992 118.875 119.800 0.110 0.000 2.424 165 Q HA -0.022 4.317 4.340 -0.002 0.000 0.204 165 Q C 0.244 176.317 176.000 0.122 0.000 0.933 165 Q CA 0.198 56.059 55.803 0.098 0.000 0.929 165 Q CB 0.200 28.988 28.738 0.085 0.000 1.037 165 Q HN 0.363 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.105 119.070 0.059 0.000 2.539 166 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 166 H CA 0.000 56.083 56.048 0.058 0.000 1.023 166 H CB 0.000 29.804 29.762 0.070 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496