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 1p2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG 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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 2 T N 1.567 116.052 114.554 -0.115 0.000 2.902 2 T HA 0.248 4.601 4.350 0.005 0.000 0.301 2 T C -0.535 173.979 174.700 -0.309 0.000 1.012 2 T CA 0.161 62.118 62.100 -0.237 0.000 1.151 2 T CB 0.058 68.770 68.868 -0.261 0.000 0.946 2 T HN 0.481 nan 8.240 nan 0.000 0.542 3 E N 1.457 121.422 120.200 -0.392 0.000 2.238 3 E HA 0.386 4.739 4.350 0.005 0.000 0.267 3 E C -1.350 174.980 176.600 -0.449 0.000 0.887 3 E CA -0.744 55.478 56.400 -0.295 0.000 0.769 3 E CB 1.622 31.237 29.700 -0.141 0.000 1.187 3 E HN 0.562 nan 8.360 nan 0.000 0.416 4 Y N 1.172 121.462 120.300 -0.016 0.000 2.326 4 Y HA 0.279 4.831 4.550 0.004 0.000 0.331 4 Y C -0.340 175.543 175.900 -0.028 0.000 0.962 4 Y CA -0.908 57.180 58.100 -0.020 0.000 1.167 4 Y CB 1.420 39.875 38.460 -0.009 0.000 1.148 4 Y HN 0.180 nan 8.280 nan 0.000 0.463 5 K N 5.083 125.528 120.400 0.074 0.000 2.250 5 K HA 0.433 4.756 4.320 0.005 0.000 0.280 5 K C -0.951 175.614 176.600 -0.059 0.000 1.098 5 K CA -0.027 56.262 56.287 0.003 0.000 0.916 5 K CB 0.395 32.877 32.500 -0.030 0.000 1.209 5 K HN 0.537 nan 8.250 nan 0.000 0.461 6 L N 2.723 123.930 121.223 -0.027 0.000 2.334 6 L HA 0.580 4.924 4.340 0.005 0.000 0.275 6 L C -0.312 176.490 176.870 -0.113 0.000 1.036 6 L CA -1.336 53.457 54.840 -0.079 0.000 0.807 6 L CB 1.466 43.566 42.059 0.069 0.000 1.231 6 L HN 0.182 nan 8.230 nan 0.000 0.438 7 V N 2.622 122.407 119.914 -0.216 0.000 2.638 7 V HA 0.388 4.511 4.120 0.005 0.000 0.306 7 V C -0.241 175.828 176.094 -0.043 0.000 1.052 7 V CA -0.675 61.541 62.300 -0.138 0.000 0.885 7 V CB 2.400 34.148 31.823 -0.126 0.000 0.999 7 V HN 0.436 nan 8.190 nan 0.000 0.424 8 V N 5.503 125.391 119.914 -0.043 0.000 2.347 8 V HA 0.645 4.768 4.120 0.005 0.000 0.280 8 V C -0.041 176.005 176.094 -0.079 0.000 1.021 8 V CA -0.470 61.802 62.300 -0.047 0.000 0.847 8 V CB 1.422 33.230 31.823 -0.026 0.000 0.990 8 V HN 0.762 nan 8.190 nan 0.000 0.444 9 V N 1.962 121.827 119.914 -0.082 0.000 3.001 9 V HA 1.163 5.287 4.120 0.005 0.000 0.314 9 V C 0.066 175.919 176.094 -0.402 0.000 1.099 9 V CA -0.065 62.112 62.300 -0.204 0.000 0.989 9 V CB 1.622 33.374 31.823 -0.119 0.000 1.040 9 V HN 1.392 nan 8.190 nan 0.000 0.434 10 G N 0.394 108.759 108.800 -0.724 0.000 2.352 10 G HA2 0.630 4.593 3.960 0.005 0.000 0.302 10 G HA3 0.630 4.593 3.960 0.005 0.000 0.302 10 G C -0.431 174.328 174.900 -0.235 0.000 1.370 10 G CA -0.164 44.547 45.100 -0.649 0.000 0.918 10 G HN 1.965 nan 8.290 nan 0.000 0.610 11 A N -0.529 122.348 122.820 0.094 0.000 2.507 11 A HA 0.629 4.952 4.320 0.005 0.000 0.235 11 A C 1.356 179.011 177.584 0.118 0.000 1.070 11 A CA 1.011 53.180 52.037 0.220 0.000 0.768 11 A CB -0.004 19.141 19.000 0.242 0.000 1.011 11 A HN 2.346 nan 8.150 nan 0.000 0.502 12 G N -0.596 108.276 108.800 0.120 0.000 2.432 12 G HA2 0.510 4.473 3.960 0.005 0.000 0.239 12 G HA3 0.510 4.473 3.960 0.005 0.000 0.239 12 G C 1.233 176.163 174.900 0.050 0.000 1.291 12 G CA 0.401 45.539 45.100 0.064 0.000 0.863 12 G HN 2.345 nan 8.290 nan 0.000 0.560 13 G N -0.189 108.616 108.800 0.007 0.000 2.179 13 G HA2 -0.248 3.715 3.960 0.005 0.000 0.260 13 G HA3 -0.248 3.715 3.960 0.005 0.000 0.260 13 G C 1.307 176.226 174.900 0.032 0.000 0.977 13 G CA 0.960 46.066 45.100 0.010 0.000 0.641 13 G HN 1.931 nan 8.290 nan 0.000 0.533 14 V N -2.171 117.766 119.914 0.038 0.000 2.970 14 V HA 0.494 4.617 4.120 0.005 0.000 0.260 14 V C 1.936 178.037 176.094 0.011 0.000 1.100 14 V CA 1.722 64.047 62.300 0.043 0.000 1.122 14 V CB -0.319 31.539 31.823 0.059 0.000 0.721 14 V HN 2.291 nan 8.190 nan 0.000 0.483 15 G N 0.007 108.807 108.800 0.000 0.000 2.155 15 G HA2 -0.194 3.769 3.960 0.005 0.000 0.135 15 G HA3 -0.194 3.769 3.960 0.005 0.000 0.135 15 G C 0.399 175.288 174.900 -0.017 0.000 1.023 15 G CA 0.235 45.336 45.100 0.002 0.000 0.688 15 G HN 0.467 nan 8.290 nan 0.000 0.499 16 K N 0.598 120.980 120.400 -0.031 0.000 2.009 16 K HA 0.011 4.335 4.320 0.005 0.000 0.210 16 K C 2.721 179.310 176.600 -0.018 0.000 1.049 16 K CA 1.992 58.259 56.287 -0.034 0.000 0.929 16 K CB -0.246 32.225 32.500 -0.048 0.000 0.714 16 K HN 0.296 nan 8.250 nan 0.000 0.440 17 S N 0.278 115.958 115.700 -0.033 0.000 2.382 17 S HA -0.126 4.347 4.470 0.005 0.000 0.228 17 S C 2.023 176.576 174.600 -0.077 0.000 1.027 17 S CA 1.145 59.317 58.200 -0.047 0.000 0.991 17 S CB -0.267 62.903 63.200 -0.050 0.000 0.823 17 S HN 0.450 nan 8.310 nan 0.000 0.469 18 A N 1.246 124.035 122.820 -0.051 0.000 1.933 18 A HA 0.024 4.348 4.320 0.005 0.000 0.218 18 A C 2.089 179.672 177.584 -0.002 0.000 1.175 18 A CA 1.010 53.033 52.037 -0.024 0.000 0.628 18 A CB -0.607 18.449 19.000 0.094 0.000 0.814 18 A HN 0.445 nan 8.150 nan 0.000 0.444 19 L N -0.878 120.355 121.223 0.016 0.000 2.027 19 L HA -0.147 4.197 4.340 0.005 0.000 0.206 19 L C 2.818 179.726 176.870 0.064 0.000 1.074 19 L CA 1.808 56.686 54.840 0.064 0.000 0.745 19 L CB -0.825 41.285 42.059 0.085 0.000 0.898 19 L HN 0.347 nan 8.230 nan 0.000 0.433 20 T N 0.125 114.687 114.554 0.013 0.000 2.746 20 T HA -0.120 4.233 4.350 0.005 0.000 0.267 20 T C 1.900 176.374 174.700 -0.377 0.000 1.039 20 T CA 1.045 63.044 62.100 -0.168 0.000 1.142 20 T CB -0.050 68.706 68.868 -0.187 0.000 0.866 20 T HN 0.083 nan 8.240 nan 0.000 0.444 21 I N 1.267 121.643 120.570 -0.323 0.000 2.394 21 I HA -0.059 4.114 4.170 0.005 0.000 0.251 21 I C 2.577 178.560 176.117 -0.223 0.000 1.136 21 I CA 1.030 62.136 61.300 -0.322 0.000 1.425 21 I CB -1.196 36.636 38.000 -0.280 0.000 1.079 21 I HN 0.224 nan 8.210 nan 0.000 0.425 22 Q N 0.375 120.079 119.800 -0.161 0.000 2.084 22 Q HA -0.180 4.164 4.340 0.005 0.000 0.202 22 Q C 2.339 178.258 176.000 -0.135 0.000 0.978 22 Q CA 1.328 57.068 55.803 -0.104 0.000 0.844 22 Q CB -0.510 28.196 28.738 -0.054 0.000 0.898 22 Q HN 0.394 nan 8.270 nan 0.000 0.426 23 L N 0.562 121.657 121.223 -0.214 0.000 1.970 23 L HA -0.197 4.147 4.340 0.005 0.000 0.212 23 L C 2.121 178.846 176.870 -0.242 0.000 1.071 23 L CA 1.570 56.228 54.840 -0.302 0.000 0.751 23 L CB -0.610 41.068 42.059 -0.634 0.000 0.889 23 L HN 0.142 nan 8.230 nan 0.000 0.432 24 I N -0.924 119.482 120.570 -0.272 0.000 2.233 24 I HA -0.212 3.961 4.170 0.005 0.000 0.243 24 I C 2.155 178.217 176.117 -0.091 0.000 1.093 24 I CA 1.451 62.640 61.300 -0.186 0.000 1.380 24 I CB -1.246 36.611 38.000 -0.238 0.000 1.067 24 I HN 0.487 nan 8.210 nan 0.000 0.413 25 Q N -0.155 119.603 119.800 -0.071 0.000 2.247 25 Q HA 0.077 4.420 4.340 0.005 0.000 0.211 25 Q C -0.161 175.883 176.000 0.074 0.000 0.861 25 Q CA -0.198 55.624 55.803 0.032 0.000 0.949 25 Q CB 0.280 29.093 28.738 0.126 0.000 1.115 25 Q HN 0.445 nan 8.270 nan 0.000 0.507 26 N N 1.628 120.338 118.700 0.018 0.000 2.671 26 N HA -0.239 4.504 4.740 0.005 0.000 0.261 26 N C -1.372 174.223 175.510 0.141 0.000 1.053 26 N CA 1.121 54.193 53.050 0.036 0.000 0.732 26 N CB -1.131 37.367 38.487 0.019 0.000 0.887 26 N HN 0.628 nan 8.380 nan 0.000 0.546 27 H N -1.150 117.923 119.070 0.005 0.000 3.057 27 H HA 0.374 4.934 4.556 0.006 0.000 0.308 27 H C -1.847 173.547 175.328 0.109 0.000 1.276 27 H CA -1.014 55.062 56.048 0.047 0.000 1.325 27 H CB -0.241 29.533 29.762 0.020 0.000 1.963 27 H HN 0.023 nan 8.280 nan 0.000 0.524 28 F N 4.959 124.798 119.950 -0.185 0.000 2.424 28 F HA 0.400 4.930 4.527 0.005 0.000 0.356 28 F C -0.181 175.485 175.800 -0.224 0.000 1.110 28 F CA -0.621 57.249 58.000 -0.216 0.000 1.161 28 F CB 0.885 39.840 39.000 -0.074 0.000 1.115 28 F HN 0.592 nan 8.300 nan 0.000 0.507 29 V N 3.405 122.851 119.914 -0.780 0.000 2.304 29 V HA 0.280 4.403 4.120 0.005 0.000 0.262 29 V C -0.046 175.498 176.094 -0.916 0.000 1.061 29 V CA -0.594 61.324 62.300 -0.636 0.000 0.872 29 V CB 0.723 32.314 31.823 -0.386 0.000 1.077 29 V HN 0.742 nan 8.190 nan 0.000 0.480 30 D N 4.220 124.121 120.400 -0.832 0.000 2.881 30 D HA 0.173 4.816 4.640 0.005 0.000 0.240 30 D C 0.500 176.660 176.300 -0.233 0.000 1.249 30 D CA -0.033 53.592 54.000 -0.625 0.000 0.839 30 D CB 0.132 40.719 40.800 -0.354 0.000 1.042 30 D HN 0.933 nan 8.370 nan 0.000 0.475 31 E N -1.188 118.898 120.200 -0.191 0.000 2.369 31 E HA 0.194 4.547 4.350 0.005 0.000 0.270 31 E C -0.988 175.611 176.600 -0.002 0.000 0.909 31 E CA -1.252 55.119 56.400 -0.048 0.000 0.775 31 E CB 0.709 30.395 29.700 -0.023 0.000 1.270 31 E HN 0.043 nan 8.360 nan 0.000 0.445 32 Y N 1.648 121.922 120.300 -0.044 0.000 2.537 32 Y HA 0.192 4.746 4.550 0.006 0.000 0.339 32 Y C -0.743 175.145 175.900 -0.020 0.000 1.066 32 Y CA 0.687 58.774 58.100 -0.023 0.000 1.357 32 Y CB 0.625 39.081 38.460 -0.007 0.000 1.175 32 Y HN 0.619 nan 8.280 nan 0.000 0.525 33 D N 7.484 127.717 120.400 -0.279 0.000 3.036 33 D HA 0.239 4.882 4.640 0.005 0.000 0.244 33 D C -2.843 173.328 176.300 -0.215 0.000 1.337 33 D CA -1.159 52.749 54.000 -0.153 0.000 0.829 33 D CB 0.470 41.230 40.800 -0.067 0.000 1.478 33 D HN 0.300 nan 8.370 nan 0.000 0.570 34 P HA 0.120 nan 4.420 nan 0.000 0.264 34 P C -0.340 176.887 177.300 -0.121 0.000 1.183 34 P CA 0.236 63.210 63.100 -0.210 0.000 0.763 34 P CB 0.663 32.266 31.700 -0.162 0.000 0.807 35 T N 2.979 117.460 114.554 -0.122 0.000 2.882 35 T HA 0.234 4.587 4.350 0.005 0.000 0.287 35 T C 1.253 175.835 174.700 -0.196 0.000 0.992 35 T CA -0.177 61.851 62.100 -0.120 0.000 1.076 35 T CB 0.939 69.748 68.868 -0.098 0.000 0.961 35 T HN 0.130 nan 8.240 nan 0.000 0.490 36 I N 1.131 121.579 120.570 -0.203 0.000 2.900 36 I HA 0.282 4.456 4.170 0.005 0.000 0.251 36 I C 0.818 176.766 176.117 -0.282 0.000 1.102 36 I CA 0.553 61.646 61.300 -0.344 0.000 1.457 36 I CB 0.270 38.162 38.000 -0.179 0.000 1.285 36 I HN 0.704 nan 8.210 nan 0.000 0.459 37 E N 0.455 120.560 120.200 -0.158 0.000 2.683 37 E HA 0.191 4.545 4.350 0.005 0.000 0.339 37 E C -1.916 174.618 176.600 -0.111 0.000 0.921 37 E CA -0.400 55.928 56.400 -0.121 0.000 0.786 37 E CB 0.818 30.476 29.700 -0.069 0.000 1.363 37 E HN 0.005 nan 8.360 nan 0.000 0.401 38 D N 1.782 122.112 120.400 -0.116 0.000 2.457 38 D HA 0.398 5.041 4.640 0.005 0.000 0.240 38 D C -1.173 174.984 176.300 -0.238 0.000 1.041 38 D CA -0.434 53.453 54.000 -0.188 0.000 0.861 38 D CB 2.221 42.945 40.800 -0.128 0.000 1.394 38 D HN 0.227 nan 8.370 nan 0.000 0.473 39 S N 1.153 116.597 115.700 -0.427 0.000 2.557 39 S HA 0.622 5.095 4.470 0.005 0.000 0.291 39 S C -1.728 172.532 174.600 -0.568 0.000 1.116 39 S CA -0.573 57.432 58.200 -0.324 0.000 0.992 39 S CB 0.406 63.499 63.200 -0.178 0.000 1.028 39 S HN 0.291 nan 8.310 nan 0.000 0.484 40 Y N 2.286 122.564 120.300 -0.036 0.000 2.462 40 Y HA 0.635 5.188 4.550 0.005 0.000 0.346 40 Y C 0.304 176.184 175.900 -0.035 0.000 0.976 40 Y CA -0.899 57.177 58.100 -0.039 0.000 1.044 40 Y CB 1.910 40.337 38.460 -0.054 0.000 1.230 40 Y HN 0.519 nan 8.280 nan 0.000 0.455 41 R N 2.424 122.988 120.500 0.106 0.000 2.502 41 R HA 0.513 4.856 4.340 0.005 0.000 0.300 41 R C -1.315 175.013 176.300 0.047 0.000 0.984 41 R CA -0.937 55.196 56.100 0.055 0.000 0.882 41 R CB 2.283 32.594 30.300 0.020 0.000 1.180 41 R HN 0.585 nan 8.270 nan 0.000 0.444 42 K N 1.983 122.402 120.400 0.032 0.000 2.469 42 K HA 0.277 4.600 4.320 0.005 0.000 0.254 42 K C -1.107 175.503 176.600 0.015 0.000 0.939 42 K CA -0.666 55.631 56.287 0.017 0.000 0.812 42 K CB 2.196 34.695 32.500 -0.002 0.000 1.301 42 K HN 0.451 nan 8.250 nan 0.000 0.433 43 Q N 2.096 121.903 119.800 0.011 0.000 2.256 43 Q HA 0.413 4.757 4.340 0.005 0.000 0.254 43 Q C -0.712 175.293 176.000 0.008 0.000 0.916 43 Q CA -0.749 55.060 55.803 0.010 0.000 0.932 43 Q CB 1.713 30.454 28.738 0.005 0.000 1.207 43 Q HN 0.465 nan 8.270 nan 0.000 0.426 44 V N -0.964 118.954 119.914 0.006 0.000 3.188 44 V HA 0.668 4.791 4.120 0.005 0.000 0.305 44 V C -0.986 175.090 176.094 -0.030 0.000 1.232 44 V CA -0.986 61.309 62.300 -0.007 0.000 1.043 44 V CB 2.083 33.902 31.823 -0.006 0.000 1.068 44 V HN 0.410 nan 8.190 nan 0.000 0.439 45 V N 3.248 123.132 119.914 -0.050 0.000 2.357 45 V HA 0.557 4.680 4.120 0.005 0.000 0.284 45 V C -0.296 175.710 176.094 -0.148 0.000 1.018 45 V CA -0.194 62.067 62.300 -0.065 0.000 0.841 45 V CB 1.116 32.919 31.823 -0.033 0.000 0.991 45 V HN 0.740 nan 8.190 nan 0.000 0.437 46 I N 4.230 124.684 120.570 -0.192 0.000 2.382 46 I HA 0.425 4.599 4.170 0.005 0.000 0.285 46 I C -0.262 175.749 176.117 -0.177 0.000 1.007 46 I CA -0.499 60.603 61.300 -0.330 0.000 1.142 46 I CB 1.483 39.191 38.000 -0.488 0.000 1.289 46 I HN 0.607 nan 8.210 nan 0.000 0.453 47 D N 5.501 125.822 120.400 -0.131 0.000 2.699 47 D HA -0.192 4.452 4.640 0.005 0.000 0.239 47 D C 1.178 177.453 176.300 -0.041 0.000 1.136 47 D CA 1.398 55.359 54.000 -0.064 0.000 0.668 47 D CB -0.956 39.810 40.800 -0.056 0.000 1.060 47 D HN 1.144 nan 8.370 nan 0.000 0.429 48 G N 0.282 109.060 108.800 -0.037 0.000 2.257 48 G HA2 -0.388 3.575 3.960 0.005 0.000 0.267 48 G HA3 -0.388 3.575 3.960 0.005 0.000 0.267 48 G C 0.171 175.061 174.900 -0.016 0.000 0.984 48 G CA 0.806 45.893 45.100 -0.021 0.000 0.626 48 G HN 0.666 nan 8.290 nan 0.000 0.540 49 E N 1.854 122.042 120.200 -0.019 0.000 2.167 49 E HA 0.491 4.845 4.350 0.005 0.000 0.284 49 E C 0.639 177.239 176.600 0.001 0.000 1.016 49 E CA 0.060 56.461 56.400 0.002 0.000 0.817 49 E CB 0.381 30.099 29.700 0.031 0.000 1.080 49 E HN 0.337 nan 8.360 nan 0.000 0.397 50 T N 2.083 116.640 114.554 0.005 0.000 2.814 50 T HA 0.424 4.778 4.350 0.005 0.000 0.297 50 T C 0.314 175.027 174.700 0.022 0.000 0.956 50 T CA -0.764 61.339 62.100 0.004 0.000 1.123 50 T CB -0.165 68.702 68.868 -0.002 0.000 0.902 50 T HN 0.571 nan 8.240 nan 0.000 0.528 51 C N 2.605 121.927 119.300 0.036 0.000 3.288 51 C HA 0.827 5.290 4.460 0.005 0.000 0.318 51 C C -1.004 174.023 174.990 0.062 0.000 1.356 51 C CA -1.406 57.652 59.018 0.067 0.000 1.359 51 C CB 0.495 28.370 27.740 0.225 0.000 1.688 51 C HN 1.012 nan 8.230 nan 0.000 0.467 52 L N 1.622 122.876 121.223 0.051 0.000 2.298 52 L HA 0.691 5.034 4.340 0.005 0.000 0.284 52 L C -0.716 176.209 176.870 0.092 0.000 1.013 52 L CA -0.585 54.282 54.840 0.045 0.000 0.824 52 L CB 0.868 42.931 42.059 0.006 0.000 1.221 52 L HN 0.778 nan 8.230 nan 0.000 0.418 53 L N 4.726 126.003 121.223 0.090 0.000 2.260 53 L HA 0.344 4.687 4.340 0.005 0.000 0.289 53 L C -0.498 176.415 176.870 0.072 0.000 1.057 53 L CA -0.339 54.565 54.840 0.107 0.000 0.811 53 L CB 0.964 43.063 42.059 0.067 0.000 1.184 53 L HN 0.596 nan 8.230 nan 0.000 0.429 54 D N 5.384 125.829 120.400 0.075 0.000 2.412 54 D HA 0.396 5.040 4.640 0.005 0.000 0.224 54 D C -0.521 175.814 176.300 0.059 0.000 1.093 54 D CA -0.210 53.819 54.000 0.049 0.000 0.850 54 D CB 0.759 41.574 40.800 0.024 0.000 1.046 54 D HN 0.243 nan 8.370 nan 0.000 0.507 55 I N 3.570 124.189 120.570 0.082 0.000 2.377 55 I HA 0.265 4.439 4.170 0.005 0.000 0.293 55 I C -0.440 175.732 176.117 0.092 0.000 0.987 55 I CA -1.172 60.192 61.300 0.106 0.000 1.185 55 I CB 1.879 39.966 38.000 0.145 0.000 1.341 55 I HN 0.224 nan 8.210 nan 0.000 0.455 56 L N 6.362 127.603 121.223 0.030 0.000 2.294 56 L HA 0.422 4.766 4.340 0.005 0.000 0.283 56 L C -0.615 176.221 176.870 -0.057 0.000 1.015 56 L CA -0.130 54.690 54.840 -0.034 0.000 0.831 56 L CB 0.971 42.974 42.059 -0.093 0.000 1.217 56 L HN 0.419 nan 8.230 nan 0.000 0.420 57 D N 2.994 123.393 120.400 -0.003 0.000 2.316 57 D HA 0.301 4.944 4.640 0.005 0.000 0.245 57 D C -0.028 176.194 176.300 -0.129 0.000 1.171 57 D CA 0.061 54.055 54.000 -0.009 0.000 0.856 57 D CB 0.931 41.810 40.800 0.133 0.000 1.090 57 D HN 0.663 nan 8.370 nan 0.000 0.476 58 T N 0.451 114.883 114.554 -0.202 0.000 2.912 58 T HA 0.739 5.092 4.350 0.005 0.000 0.280 58 T C 0.169 174.782 174.700 -0.145 0.000 0.989 58 T CA -1.002 60.942 62.100 -0.260 0.000 0.995 58 T CB 1.415 70.026 68.868 -0.428 0.000 1.077 58 T HN 0.328 nan 8.240 nan 0.000 0.531 59 A N 0.201 122.943 122.820 -0.129 0.000 2.331 59 A HA 0.638 4.961 4.320 0.005 0.000 0.283 59 A C 1.420 179.022 177.584 0.030 0.000 1.142 59 A CA -0.302 51.661 52.037 -0.122 0.000 0.812 59 A CB 0.169 18.950 19.000 -0.366 0.000 1.074 59 A HN 1.145 nan 8.150 nan 0.000 0.497 60 G N 1.066 109.894 108.800 0.046 0.000 2.494 60 G HA2 0.064 4.027 3.960 0.005 0.000 0.216 60 G HA3 0.064 4.027 3.960 0.005 0.000 0.216 60 G C 0.684 175.706 174.900 0.202 0.000 1.140 60 G CA 0.390 45.570 45.100 0.133 0.000 0.801 60 G HN 0.919 nan 8.290 nan 0.000 0.536 61 Q N 1.078 120.988 119.800 0.184 0.000 2.311 61 Q HA 0.225 4.568 4.340 0.005 0.000 0.272 61 Q C 0.758 176.939 176.000 0.301 0.000 1.012 61 Q CA 0.143 56.088 55.803 0.236 0.000 0.891 61 Q CB 0.895 29.788 28.738 0.257 0.000 1.201 61 Q HN 0.366 nan 8.270 nan 0.000 0.391 62 E N 2.929 123.243 120.200 0.191 0.000 2.072 62 E HA -0.331 4.023 4.350 0.005 0.000 0.218 62 E C 1.203 177.858 176.600 0.091 0.000 1.051 62 E CA 2.193 58.666 56.400 0.122 0.000 0.880 62 E CB -0.417 29.320 29.700 0.062 0.000 0.783 62 E HN 0.814 nan 8.360 nan 0.000 0.473 63 E N -0.468 119.729 120.200 -0.005 0.000 2.433 63 E HA -0.219 4.134 4.350 0.005 0.000 0.209 63 E C 0.286 176.632 176.600 -0.425 0.000 1.065 63 E CA 1.230 57.490 56.400 -0.232 0.000 0.863 63 E CB -0.361 29.121 29.700 -0.363 0.000 0.772 63 E HN 0.468 nan 8.360 nan 0.000 0.524 64 Y N -0.546 119.793 120.300 0.064 0.000 2.867 64 Y HA 0.159 4.712 4.550 0.005 0.000 0.351 64 Y C 1.354 177.291 175.900 0.061 0.000 1.046 64 Y CA -0.060 58.086 58.100 0.076 0.000 1.520 64 Y CB -0.140 38.391 38.460 0.119 0.000 1.337 64 Y HN 0.016 nan 8.280 nan 0.000 0.525 65 S N -1.353 114.384 115.700 0.062 0.000 2.474 65 S HA -0.143 4.330 4.470 0.005 0.000 0.235 65 S C 1.922 176.521 174.600 -0.003 0.000 0.997 65 S CA 0.838 59.052 58.200 0.024 0.000 0.949 65 S CB 0.008 63.199 63.200 -0.015 0.000 0.766 65 S HN 0.488 nan 8.310 nan 0.000 0.517 66 A N 3.128 125.952 122.820 0.008 0.000 1.884 66 A HA 0.345 4.668 4.320 0.005 0.000 0.212 66 A C 2.162 179.737 177.584 -0.015 0.000 1.265 66 A CA 0.713 52.745 52.037 -0.010 0.000 0.626 66 A CB -0.736 18.262 19.000 -0.004 0.000 0.943 66 A HN 0.616 nan 8.150 nan 0.000 0.466 67 M N -1.045 118.588 119.600 0.054 0.000 2.763 67 M HA 0.061 4.545 4.480 0.005 0.000 0.244 67 M C 1.491 177.714 176.300 -0.129 0.000 1.065 67 M CA 0.978 56.313 55.300 0.059 0.000 1.070 67 M CB -0.350 32.368 32.600 0.197 0.000 1.494 67 M HN 0.249 nan 8.290 nan 0.000 0.546 68 R N 1.333 121.681 120.500 -0.253 0.000 2.057 68 R HA -0.067 4.277 4.340 0.005 0.000 0.229 68 R C 1.331 177.117 176.300 -0.857 0.000 1.136 68 R CA 2.120 57.773 56.100 -0.746 0.000 0.952 68 R CB -0.234 29.928 30.300 -0.230 0.000 0.848 68 R HN 0.468 nan 8.270 nan 0.000 0.430 69 D N 0.331 120.509 120.400 -0.369 0.000 2.116 69 D HA -0.235 4.408 4.640 0.005 0.000 0.193 69 D C 1.849 178.032 176.300 -0.194 0.000 0.998 69 D CA 1.315 55.176 54.000 -0.232 0.000 0.836 69 D CB -0.205 40.522 40.800 -0.123 0.000 0.951 69 D HN 0.196 nan 8.370 nan 0.000 0.449 70 Q N -0.602 119.104 119.800 -0.157 0.000 2.096 70 Q HA -0.269 4.074 4.340 0.005 0.000 0.208 70 Q C 2.104 178.129 176.000 0.042 0.000 0.993 70 Q CA 1.854 57.633 55.803 -0.039 0.000 0.862 70 Q CB -0.211 28.530 28.738 0.006 0.000 0.915 70 Q HN 0.640 nan 8.270 nan 0.000 0.416 71 Y N -2.150 118.202 120.300 0.087 0.000 2.420 71 Y HA 0.169 4.722 4.550 0.005 0.000 0.292 71 Y C 1.691 177.691 175.900 0.166 0.000 1.119 71 Y CA 0.548 58.708 58.100 0.099 0.000 1.229 71 Y CB -0.539 37.977 38.460 0.092 0.000 1.026 71 Y HN 0.028 nan 8.280 nan 0.000 0.554 72 M N 0.323 120.079 119.600 0.260 0.000 2.476 72 M HA -0.005 4.478 4.480 0.005 0.000 0.262 72 M C 2.276 178.758 176.300 0.303 0.000 1.079 72 M CA 1.265 56.815 55.300 0.417 0.000 1.104 72 M CB -0.190 32.466 32.600 0.094 0.000 1.409 72 M HN 0.266 nan 8.290 nan 0.000 0.467 73 R N 0.459 121.050 120.500 0.151 0.000 2.093 73 R HA -0.079 4.264 4.340 0.005 0.000 0.224 73 R C 2.090 178.461 176.300 0.119 0.000 1.101 73 R CA 1.809 57.973 56.100 0.108 0.000 0.979 73 R CB 0.022 30.350 30.300 0.048 0.000 0.877 73 R HN 0.403 nan 8.270 nan 0.000 0.441 74 T N -3.041 111.587 114.554 0.123 0.000 3.044 74 T HA 0.214 4.567 4.350 0.005 0.000 0.250 74 T C 0.838 175.567 174.700 0.049 0.000 1.081 74 T CA 0.080 62.227 62.100 0.079 0.000 1.040 74 T CB 0.537 69.444 68.868 0.065 0.000 0.962 74 T HN 0.192 nan 8.240 nan 0.000 0.506 75 G N 0.696 109.531 108.800 0.059 0.000 2.432 75 G HA2 0.377 4.340 3.960 0.005 0.000 0.257 75 G HA3 0.377 4.340 3.960 0.005 0.000 0.257 75 G C 0.247 175.021 174.900 -0.210 0.000 1.238 75 G CA -0.511 44.490 45.100 -0.165 0.000 0.838 75 G HN 0.436 nan 8.290 nan 0.000 0.547 76 E N 0.915 120.977 120.200 -0.231 0.000 2.216 76 E HA 0.163 4.516 4.350 0.005 0.000 0.192 76 E C 1.254 177.735 176.600 -0.197 0.000 0.973 76 E CA 0.447 56.765 56.400 -0.136 0.000 0.851 76 E CB 0.610 30.285 29.700 -0.043 0.000 0.804 76 E HN 0.531 nan 8.360 nan 0.000 0.477 77 G N 0.324 108.889 108.800 -0.392 0.000 2.667 77 G HA2 0.544 4.507 3.960 0.005 0.000 0.298 77 G HA3 0.544 4.507 3.960 0.005 0.000 0.298 77 G C -1.450 173.091 174.900 -0.599 0.000 1.377 77 G CA -0.655 44.267 45.100 -0.297 0.000 0.964 77 G HN -0.062 nan 8.290 nan 0.000 0.493 78 F N 0.279 120.224 119.950 -0.010 0.000 2.540 78 F HA 0.527 5.057 4.527 0.004 0.000 0.317 78 F C 0.060 175.824 175.800 -0.059 0.000 1.104 78 F CA -0.921 57.066 58.000 -0.021 0.000 0.913 78 F CB 2.436 41.434 39.000 -0.003 0.000 1.170 78 F HN 0.088 nan 8.300 nan 0.000 0.450 79 L N 3.214 124.465 121.223 0.047 0.000 2.265 79 L HA 0.395 4.738 4.340 0.005 0.000 0.289 79 L C -1.012 175.850 176.870 -0.014 0.000 1.033 79 L CA -0.484 54.315 54.840 -0.067 0.000 0.814 79 L CB 0.983 42.886 42.059 -0.260 0.000 1.203 79 L HN 0.701 nan 8.230 nan 0.000 0.423 80 C N 4.443 123.759 119.300 0.026 0.000 2.225 80 C HA 0.441 4.904 4.460 0.005 0.000 0.328 80 C C 0.514 175.538 174.990 0.056 0.000 1.187 80 C CA -0.826 58.212 59.018 0.034 0.000 1.665 80 C CB 0.188 27.986 27.740 0.096 0.000 2.253 80 C HN 0.424 nan 8.230 nan 0.000 0.497 81 V N 4.949 124.857 119.914 -0.011 0.000 2.483 81 V HA 0.704 4.827 4.120 0.005 0.000 0.295 81 V C -0.155 176.000 176.094 0.100 0.000 1.035 81 V CA -0.373 61.913 62.300 -0.023 0.000 0.896 81 V CB 1.093 32.858 31.823 -0.097 0.000 0.986 81 V HN 0.787 nan 8.190 nan 0.000 0.447 82 F N 1.807 121.814 119.950 0.094 0.000 2.675 82 F HA 0.993 5.522 4.527 0.004 0.000 0.324 82 F C -0.188 175.680 175.800 0.113 0.000 1.106 82 F CA -1.366 56.716 58.000 0.137 0.000 0.970 82 F CB 1.600 40.753 39.000 0.255 0.000 1.385 82 F HN 0.584 nan 8.300 nan 0.000 0.489 83 A N 1.579 124.603 122.820 0.340 0.000 2.317 83 A HA 0.574 4.898 4.320 0.005 0.000 0.327 83 A C 0.730 178.511 177.584 0.328 0.000 1.178 83 A CA -0.645 51.484 52.037 0.154 0.000 0.817 83 A CB 0.441 19.522 19.000 0.135 0.000 1.189 83 A HN 1.131 nan 8.150 nan 0.000 0.489 84 I N 0.382 121.040 120.570 0.148 0.000 2.916 84 I HA -0.082 4.092 4.170 0.005 0.000 0.267 84 I C 1.012 177.207 176.117 0.130 0.000 1.263 84 I CA 1.537 62.961 61.300 0.207 0.000 1.471 84 I CB -0.220 37.833 38.000 0.088 0.000 1.089 84 I HN 0.605 nan 8.210 nan 0.000 0.468 85 N N 1.004 119.772 118.700 0.112 0.000 2.275 85 N HA 0.041 4.784 4.740 0.005 0.000 0.236 85 N C -0.492 175.074 175.510 0.095 0.000 1.154 85 N CA -0.146 52.951 53.050 0.078 0.000 0.866 85 N CB -0.149 38.372 38.487 0.058 0.000 1.093 85 N HN 0.345 nan 8.380 nan 0.000 0.515 86 N N 0.303 119.086 118.700 0.139 0.000 2.607 86 N HA 0.167 4.910 4.740 0.005 0.000 0.271 86 N C -0.042 175.565 175.510 0.161 0.000 1.142 86 N CA -0.097 53.038 53.050 0.143 0.000 0.810 86 N CB 1.350 39.936 38.487 0.165 0.000 1.306 86 N HN -0.107 nan 8.380 nan 0.000 0.536 87 T N 1.594 116.214 114.554 0.111 0.000 2.720 87 T HA -0.187 4.166 4.350 0.005 0.000 0.268 87 T C 1.674 176.467 174.700 0.154 0.000 1.037 87 T CA 1.446 63.616 62.100 0.116 0.000 1.144 87 T CB 0.121 69.035 68.868 0.077 0.000 0.864 87 T HN 0.430 nan 8.240 nan 0.000 0.444 88 K N 1.903 122.377 120.400 0.123 0.000 2.020 88 K HA -0.164 4.159 4.320 0.005 0.000 0.212 88 K C 2.500 179.187 176.600 0.145 0.000 1.050 88 K CA 2.190 58.544 56.287 0.113 0.000 0.929 88 K CB -0.752 31.808 32.500 0.099 0.000 0.714 88 K HN 0.425 nan 8.250 nan 0.000 0.443 89 S N -0.442 115.374 115.700 0.193 0.000 2.383 89 S HA -0.191 4.283 4.470 0.005 0.000 0.229 89 S C 2.036 176.796 174.600 0.266 0.000 1.030 89 S CA 1.190 59.542 58.200 0.255 0.000 1.002 89 S CB -0.818 62.565 63.200 0.305 0.000 0.829 89 S HN 0.395 nan 8.310 nan 0.000 0.467 90 F N 2.678 122.611 119.950 -0.028 0.000 2.146 90 F HA 0.093 4.623 4.527 0.005 0.000 0.298 90 F C 2.257 177.957 175.800 -0.167 0.000 1.096 90 F CA 1.534 59.311 58.000 -0.372 0.000 1.275 90 F CB -0.507 38.144 39.000 -0.581 0.000 1.008 90 F HN 0.245 nan 8.300 nan 0.000 0.480 91 E N -0.332 119.801 120.200 -0.112 0.000 2.106 91 E HA -0.191 4.162 4.350 0.005 0.000 0.192 91 E C 1.562 178.120 176.600 -0.070 0.000 0.984 91 E CA 1.180 57.480 56.400 -0.166 0.000 0.806 91 E CB -0.230 29.447 29.700 -0.038 0.000 0.750 91 E HN 0.376 nan 8.360 nan 0.000 0.458 92 D N 0.635 121.055 120.400 0.035 0.000 2.350 92 D HA -0.102 4.541 4.640 0.005 0.000 0.216 92 D C 1.719 178.130 176.300 0.185 0.000 0.968 92 D CA 0.380 54.437 54.000 0.095 0.000 0.894 92 D CB 0.007 40.919 40.800 0.187 0.000 0.909 92 D HN 0.125 nan 8.370 nan 0.000 0.520 93 I N 0.572 121.230 120.570 0.147 0.000 2.151 93 I HA -0.297 3.876 4.170 0.005 0.000 0.243 93 I C 2.274 178.496 176.117 0.175 0.000 1.080 93 I CA 1.354 62.777 61.300 0.205 0.000 1.339 93 I CB -1.126 36.923 38.000 0.082 0.000 1.039 93 I HN 0.157 nan 8.210 nan 0.000 0.409 94 H N 1.345 120.424 119.070 0.015 0.000 2.321 94 H HA -0.256 4.302 4.556 0.004 0.000 0.295 94 H C 2.345 177.653 175.328 -0.033 0.000 1.102 94 H CA 2.566 58.624 56.048 0.017 0.000 1.266 94 H CB -0.224 29.534 29.762 -0.007 0.000 1.363 94 H HN 0.405 nan 8.280 nan 0.000 0.492 95 Q N -0.581 119.185 119.800 -0.057 0.000 2.096 95 Q HA -0.227 4.117 4.340 0.005 0.000 0.204 95 Q C 1.765 177.624 176.000 -0.234 0.000 0.982 95 Q CA 1.899 57.586 55.803 -0.193 0.000 0.850 95 Q CB -0.411 28.198 28.738 -0.216 0.000 0.901 95 Q HN 0.681 nan 8.270 nan 0.000 0.422 96 Y N 0.414 120.659 120.300 -0.092 0.000 2.242 96 Y HA -0.115 4.437 4.550 0.004 0.000 0.291 96 Y C 2.763 178.547 175.900 -0.193 0.000 1.137 96 Y CA 1.541 59.584 58.100 -0.095 0.000 1.181 96 Y CB -0.146 38.298 38.460 -0.026 0.000 0.989 96 Y HN 0.125 nan 8.280 nan 0.000 0.527 97 R N 0.785 121.229 120.500 -0.093 0.000 2.081 97 R HA -0.197 4.146 4.340 0.005 0.000 0.235 97 R C 1.910 178.031 176.300 -0.299 0.000 1.131 97 R CA 1.866 57.808 56.100 -0.263 0.000 0.960 97 R CB -0.182 29.864 30.300 -0.423 0.000 0.856 97 R HN 0.403 nan 8.270 nan 0.000 0.436 98 E N 0.003 120.003 120.200 -0.332 0.000 2.077 98 E HA -0.235 4.118 4.350 0.005 0.000 0.193 98 E C 2.089 178.566 176.600 -0.206 0.000 0.989 98 E CA 1.138 57.363 56.400 -0.292 0.000 0.800 98 E CB 0.027 29.528 29.700 -0.332 0.000 0.746 98 E HN 0.421 nan 8.360 nan 0.000 0.452 99 Q N 0.328 120.017 119.800 -0.184 0.000 2.124 99 Q HA -0.170 4.174 4.340 0.005 0.000 0.202 99 Q C 2.183 178.085 176.000 -0.164 0.000 0.977 99 Q CA 1.008 56.722 55.803 -0.148 0.000 0.850 99 Q CB 0.017 28.684 28.738 -0.119 0.000 0.901 99 Q HN 0.319 nan 8.270 nan 0.000 0.429 100 I N 0.543 120.977 120.570 -0.226 0.000 2.179 100 I HA -0.318 3.856 4.170 0.005 0.000 0.242 100 I C 2.171 178.153 176.117 -0.225 0.000 1.088 100 I CA 1.297 62.399 61.300 -0.330 0.000 1.357 100 I CB -0.181 37.455 38.000 -0.608 0.000 1.051 100 I HN 0.118 nan 8.210 nan 0.000 0.409 101 K N 0.518 120.801 120.400 -0.196 0.000 2.057 101 K HA -0.148 4.175 4.320 0.005 0.000 0.207 101 K C 2.263 178.808 176.600 -0.093 0.000 1.049 101 K CA 1.223 57.432 56.287 -0.130 0.000 0.931 101 K CB -0.207 32.216 32.500 -0.129 0.000 0.714 101 K HN 0.299 nan 8.250 nan 0.000 0.440 102 R N 0.603 121.042 120.500 -0.101 0.000 2.070 102 R HA -0.104 4.240 4.340 0.005 0.000 0.233 102 R C 2.373 178.637 176.300 -0.060 0.000 1.137 102 R CA 1.350 57.405 56.100 -0.075 0.000 0.945 102 R CB -0.634 29.617 30.300 -0.082 0.000 0.845 102 R HN -0.011 nan 8.270 nan 0.000 0.430 103 V N 1.569 121.441 119.914 -0.070 0.000 2.490 103 V HA -0.208 3.915 4.120 0.005 0.000 0.250 103 V C 1.658 177.739 176.094 -0.022 0.000 1.061 103 V CA 1.712 63.982 62.300 -0.049 0.000 1.064 103 V CB -0.263 31.525 31.823 -0.059 0.000 0.670 103 V HN 0.331 nan 8.190 nan 0.000 0.461 104 K N -0.936 119.449 120.400 -0.024 0.000 2.358 104 K HA 0.112 4.435 4.320 0.005 0.000 0.197 104 K C -0.015 176.588 176.600 0.005 0.000 1.025 104 K CA 0.035 56.326 56.287 0.007 0.000 1.104 104 K CB 0.260 32.776 32.500 0.026 0.000 0.855 104 K HN 0.264 nan 8.250 nan 0.000 0.531 105 D N 1.831 122.225 120.400 -0.010 0.000 2.692 105 D HA -0.157 4.486 4.640 0.005 0.000 0.233 105 D C -0.806 175.498 176.300 0.007 0.000 1.172 105 D CA 1.181 55.178 54.000 -0.005 0.000 0.636 105 D CB -0.934 39.867 40.800 0.002 0.000 1.028 105 D HN 0.238 nan 8.370 nan 0.000 0.419 106 S N -0.953 114.748 115.700 0.002 0.000 2.533 106 S HA 0.342 4.815 4.470 0.005 0.000 0.271 106 S C 0.274 174.879 174.600 0.008 0.000 1.143 106 S CA -0.764 57.449 58.200 0.022 0.000 0.891 106 S CB 1.820 65.052 63.200 0.053 0.000 1.105 106 S HN -0.099 nan 8.310 nan 0.000 0.468 107 D N 1.392 121.805 120.400 0.022 0.000 2.271 107 D HA 0.069 4.712 4.640 0.005 0.000 0.206 107 D C -0.104 176.215 176.300 0.030 0.000 0.967 107 D CA 0.887 54.894 54.000 0.012 0.000 0.867 107 D CB 0.123 40.936 40.800 0.020 0.000 0.960 107 D HN 0.796 nan 8.370 nan 0.000 0.509 108 D N 0.761 121.208 120.400 0.078 0.000 2.440 108 D HA 0.236 4.879 4.640 0.005 0.000 0.239 108 D C -0.555 175.868 176.300 0.204 0.000 1.084 108 D CA -0.625 53.451 54.000 0.127 0.000 0.843 108 D CB 1.934 42.814 40.800 0.133 0.000 1.097 108 D HN -0.286 nan 8.370 nan 0.000 0.531 109 V N 3.313 123.298 119.914 0.118 0.000 2.656 109 V HA 0.369 4.492 4.120 0.005 0.000 0.307 109 V C -2.301 173.852 176.094 0.097 0.000 1.051 109 V CA -1.975 60.366 62.300 0.068 0.000 0.893 109 V CB 2.289 34.144 31.823 0.054 0.000 0.999 109 V HN 0.445 nan 8.190 nan 0.000 0.426 110 P HA 0.181 nan 4.420 nan 0.000 0.258 110 P C -0.629 176.764 177.300 0.156 0.000 1.187 110 P CA 0.786 63.942 63.100 0.093 0.000 0.767 110 P CB 0.124 31.835 31.700 0.018 0.000 0.770 111 M N 2.186 121.864 119.600 0.131 0.000 2.520 111 M HA 0.449 4.932 4.480 0.005 0.000 0.283 111 M C -1.305 175.057 176.300 0.104 0.000 1.237 111 M CA -0.915 54.465 55.300 0.133 0.000 0.885 111 M CB 2.874 35.537 32.600 0.104 0.000 1.727 111 M HN -0.122 nan 8.290 nan 0.000 0.468 112 V N 2.518 122.484 119.914 0.088 0.000 2.760 112 V HA 0.503 4.626 4.120 0.005 0.000 0.309 112 V C -1.345 174.811 176.094 0.104 0.000 1.077 112 V CA -0.813 61.532 62.300 0.074 0.000 0.910 112 V CB 2.336 34.154 31.823 -0.008 0.000 1.008 112 V HN 0.678 nan 8.190 nan 0.000 0.424 113 L N 5.763 127.100 121.223 0.191 0.000 2.275 113 L HA 0.721 5.064 4.340 0.005 0.000 0.288 113 L C -0.569 176.427 176.870 0.211 0.000 1.046 113 L CA 0.155 55.177 54.840 0.303 0.000 0.805 113 L CB 1.537 43.896 42.059 0.500 0.000 1.193 113 L HN 0.452 nan 8.230 nan 0.000 0.426 114 V N 4.827 124.794 119.914 0.089 0.000 2.407 114 V HA 0.591 4.714 4.120 0.005 0.000 0.291 114 V C 0.484 176.331 176.094 -0.412 0.000 1.018 114 V CA -0.473 61.729 62.300 -0.164 0.000 0.842 114 V CB 1.463 33.158 31.823 -0.212 0.000 0.996 114 V HN 0.911 nan 8.190 nan 0.000 0.426 115 G N 3.249 111.737 108.800 -0.519 0.000 2.404 115 G HA2 0.388 4.351 3.960 0.005 0.000 0.316 115 G HA3 0.388 4.351 3.960 0.005 0.000 0.316 115 G C -0.336 174.269 174.900 -0.493 0.000 1.074 115 G CA -0.276 44.302 45.100 -0.871 0.000 0.989 115 G HN 0.618 nan 8.290 nan 0.000 0.430 116 N N 1.235 119.670 118.700 -0.441 0.000 2.447 116 N HA 0.307 5.050 4.740 0.005 0.000 0.271 116 N C 0.715 176.135 175.510 -0.150 0.000 1.226 116 N CA -0.570 52.338 53.050 -0.236 0.000 0.980 116 N CB 0.553 38.936 38.487 -0.174 0.000 1.206 116 N HN 0.501 nan 8.380 nan 0.000 0.558 117 K N -0.676 119.661 120.400 -0.106 0.000 3.230 117 K HA -0.189 4.134 4.320 0.005 0.000 0.285 117 K C 0.848 177.405 176.600 -0.071 0.000 1.196 117 K CA 0.786 57.029 56.287 -0.072 0.000 0.838 117 K CB -2.705 29.780 32.500 -0.025 0.000 1.262 117 K HN 0.701 nan 8.250 nan 0.000 0.492 118 C N -0.223 119.021 119.300 -0.092 0.000 2.460 118 C HA -0.064 4.399 4.460 0.005 0.000 0.291 118 C C 1.922 176.872 174.990 -0.067 0.000 1.493 118 C CA 0.725 59.700 59.018 -0.073 0.000 1.748 118 C CB -0.671 27.016 27.740 -0.087 0.000 1.656 118 C HN 0.564 nan 8.230 nan 0.000 0.576 119 D N 0.747 121.097 120.400 -0.082 0.000 2.347 119 D HA 0.020 4.663 4.640 0.005 0.000 0.213 119 D C 0.744 177.011 176.300 -0.055 0.000 0.985 119 D CA 0.224 54.175 54.000 -0.081 0.000 0.879 119 D CB -0.155 40.572 40.800 -0.122 0.000 0.919 119 D HN 0.540 nan 8.370 nan 0.000 0.526 120 L N 0.593 121.792 121.223 -0.039 0.000 2.395 120 L HA 0.335 4.678 4.340 0.005 0.000 0.269 120 L C 1.605 178.468 176.870 -0.012 0.000 1.133 120 L CA -0.490 54.339 54.840 -0.018 0.000 0.812 120 L CB 1.545 43.602 42.059 -0.003 0.000 1.125 120 L HN -0.089 nan 8.230 nan 0.000 0.452 121 A N 2.537 125.353 122.820 -0.006 0.000 1.903 121 A HA 0.138 4.462 4.320 0.005 0.000 0.213 121 A C 1.429 179.013 177.584 0.001 0.000 1.185 121 A CA 0.863 52.897 52.037 -0.004 0.000 0.628 121 A CB -0.284 18.714 19.000 -0.003 0.000 0.830 121 A HN 0.740 nan 8.150 nan 0.000 0.446 122 A N 0.850 123.674 122.820 0.007 0.000 2.981 122 A HA 0.349 4.672 4.320 0.005 0.000 0.280 122 A C 0.587 178.180 177.584 0.014 0.000 1.797 122 A CA -0.250 51.794 52.037 0.011 0.000 1.456 122 A CB -0.826 18.184 19.000 0.017 0.000 1.057 122 A HN 0.463 nan 8.150 nan 0.000 0.602 123 R N 1.611 122.116 120.500 0.008 0.000 2.254 123 R HA 0.307 4.650 4.340 0.005 0.000 0.318 123 R C 0.735 177.035 176.300 0.001 0.000 1.031 123 R CA 0.588 56.694 56.100 0.009 0.000 0.905 123 R CB 0.597 30.899 30.300 0.004 0.000 1.050 123 R HN 0.523 nan 8.270 nan 0.000 0.456 124 T N -0.263 114.292 114.554 0.003 0.000 3.044 124 T HA 0.186 4.539 4.350 0.005 0.000 0.260 124 T C 0.017 174.682 174.700 -0.057 0.000 1.019 124 T CA -0.214 61.879 62.100 -0.013 0.000 0.921 124 T CB 0.485 69.358 68.868 0.009 0.000 1.053 124 T HN 0.208 nan 8.240 nan 0.000 0.533 125 V N 2.815 122.679 119.914 -0.084 0.000 2.357 125 V HA 0.394 4.518 4.120 0.005 0.000 0.281 125 V C -0.410 175.577 176.094 -0.178 0.000 1.015 125 V CA -1.077 61.084 62.300 -0.233 0.000 0.827 125 V CB 1.326 32.922 31.823 -0.378 0.000 1.018 125 V HN 0.305 nan 8.190 nan 0.000 0.432 126 E N 1.644 121.744 120.200 -0.168 0.000 2.436 126 E HA 0.043 4.396 4.350 0.005 0.000 0.262 126 E C 1.351 177.882 176.600 -0.116 0.000 1.063 126 E CA 0.224 56.561 56.400 -0.105 0.000 0.944 126 E CB 1.118 30.767 29.700 -0.085 0.000 0.950 126 E HN 0.584 nan 8.360 nan 0.000 0.444 127 S N 2.192 117.872 115.700 -0.034 0.000 2.383 127 S HA -0.142 4.331 4.470 0.005 0.000 0.227 127 S C 1.711 176.274 174.600 -0.061 0.000 1.026 127 S CA 1.055 59.265 58.200 0.017 0.000 0.981 127 S CB 0.082 63.343 63.200 0.102 0.000 0.818 127 S HN 0.451 nan 8.310 nan 0.000 0.472 128 R N 0.520 120.987 120.500 -0.054 0.000 2.152 128 R HA -0.057 4.286 4.340 0.005 0.000 0.232 128 R C 2.460 178.700 176.300 -0.100 0.000 1.117 128 R CA 1.329 57.394 56.100 -0.059 0.000 0.981 128 R CB -0.312 29.965 30.300 -0.037 0.000 0.870 128 R HN 0.566 nan 8.270 nan 0.000 0.451 129 Q N -0.342 119.379 119.800 -0.132 0.000 1.993 129 Q HA -0.154 4.189 4.340 0.005 0.000 0.202 129 Q C 1.990 177.921 176.000 -0.115 0.000 0.984 129 Q CA 1.983 57.708 55.803 -0.131 0.000 0.837 129 Q CB -0.131 28.467 28.738 -0.232 0.000 0.902 129 Q HN 0.427 nan 8.270 nan 0.000 0.423 130 A N 0.183 122.830 122.820 -0.289 0.000 1.933 130 A HA -0.254 4.069 4.320 0.005 0.000 0.218 130 A C 1.921 179.224 177.584 -0.467 0.000 1.175 130 A CA 1.730 53.575 52.037 -0.320 0.000 0.628 130 A CB -0.605 18.024 19.000 -0.618 0.000 0.814 130 A HN 0.396 nan 8.150 nan 0.000 0.444 131 Q N 0.345 119.876 119.800 -0.448 0.000 2.084 131 Q HA -0.173 4.170 4.340 0.005 0.000 0.202 131 Q C 1.342 177.275 176.000 -0.112 0.000 0.978 131 Q CA 2.139 57.810 55.803 -0.220 0.000 0.844 131 Q CB -0.352 28.345 28.738 -0.068 0.000 0.898 131 Q HN 0.610 nan 8.270 nan 0.000 0.426 132 D N -0.297 120.040 120.400 -0.105 0.000 2.097 132 D HA -0.161 4.482 4.640 0.005 0.000 0.195 132 D C 1.825 178.042 176.300 -0.139 0.000 0.989 132 D CA 1.064 55.011 54.000 -0.089 0.000 0.827 132 D CB -0.378 40.377 40.800 -0.075 0.000 0.966 132 D HN 0.263 nan 8.370 nan 0.000 0.456 133 L N 1.037 122.156 121.223 -0.173 0.000 1.970 133 L HA -0.187 4.156 4.340 0.005 0.000 0.212 133 L C 2.189 178.818 176.870 -0.403 0.000 1.071 133 L CA 2.225 56.857 54.840 -0.347 0.000 0.751 133 L CB -0.856 41.032 42.059 -0.284 0.000 0.889 133 L HN 0.015 nan 8.230 nan 0.000 0.432 134 A N -0.682 122.048 122.820 -0.149 0.000 1.917 134 A HA -0.310 4.013 4.320 0.005 0.000 0.219 134 A C 2.513 180.119 177.584 0.036 0.000 1.182 134 A CA 2.154 54.215 52.037 0.040 0.000 0.633 134 A CB -0.730 18.360 19.000 0.151 0.000 0.819 134 A HN 0.524 nan 8.150 nan 0.000 0.448 135 R N -0.050 120.440 120.500 -0.017 0.000 2.096 135 R HA -0.130 4.214 4.340 0.005 0.000 0.235 135 R C 2.514 178.812 176.300 -0.003 0.000 1.127 135 R CA 1.770 57.873 56.100 0.005 0.000 0.968 135 R CB -0.229 30.065 30.300 -0.010 0.000 0.861 135 R HN 0.701 nan 8.270 nan 0.000 0.440 136 S N -0.990 114.660 115.700 -0.084 0.000 2.461 136 S HA -0.081 4.392 4.470 0.005 0.000 0.228 136 S C 1.390 176.036 174.600 0.077 0.000 1.005 136 S CA 0.443 58.608 58.200 -0.058 0.000 0.942 136 S CB -0.133 62.976 63.200 -0.152 0.000 0.776 136 S HN 0.326 nan 8.310 nan 0.000 0.514 137 Y N 1.876 122.201 120.300 0.042 0.000 2.517 137 Y HA 0.362 4.913 4.550 0.001 0.000 0.281 137 Y C 2.051 177.983 175.900 0.054 0.000 1.125 137 Y CA -0.739 57.391 58.100 0.050 0.000 1.283 137 Y CB -0.832 37.664 38.460 0.060 0.000 1.042 137 Y HN 0.430 nan 8.280 nan 0.000 0.547 138 G N 1.404 110.325 108.800 0.201 0.000 2.198 138 G HA2 -0.265 3.699 3.960 0.005 0.000 0.257 138 G HA3 -0.265 3.699 3.960 0.005 0.000 0.257 138 G C 0.132 175.121 174.900 0.148 0.000 1.042 138 G CA 0.490 45.674 45.100 0.140 0.000 0.791 138 G HN 0.489 nan 8.290 nan 0.000 0.502 139 I N -3.269 117.411 120.570 0.183 0.000 2.892 139 I HA 0.869 5.043 4.170 0.005 0.000 0.306 139 I C -2.607 173.613 176.117 0.171 0.000 1.078 139 I CA -3.404 58.001 61.300 0.174 0.000 1.032 139 I CB 2.140 40.262 38.000 0.203 0.000 1.229 139 I HN -0.111 nan 8.210 nan 0.000 0.435 140 P HA 0.222 nan 4.420 nan 0.000 0.278 140 P C -1.734 175.692 177.300 0.209 0.000 1.238 140 P CA 0.113 63.300 63.100 0.144 0.000 0.794 140 P CB 0.314 32.066 31.700 0.086 0.000 0.955 141 Y N 2.892 123.234 120.300 0.070 0.000 2.377 141 Y HA 0.668 5.221 4.550 0.004 0.000 0.339 141 Y C -1.018 174.902 175.900 0.033 0.000 1.011 141 Y CA -1.052 57.094 58.100 0.078 0.000 1.093 141 Y CB 0.987 39.508 38.460 0.103 0.000 1.201 141 Y HN 0.218 nan 8.280 nan 0.000 0.455 142 I N 5.979 126.149 120.570 -0.667 0.000 2.548 142 I HA 0.246 4.420 4.170 0.005 0.000 0.287 142 I C -1.008 174.686 176.117 -0.706 0.000 1.103 142 I CA -0.747 60.207 61.300 -0.577 0.000 1.049 142 I CB 2.058 39.888 38.000 -0.284 0.000 1.232 142 I HN 0.550 nan 8.210 nan 0.000 0.429 143 E N 4.610 124.443 120.200 -0.612 0.000 2.283 143 E HA 0.464 4.817 4.350 0.005 0.000 0.278 143 E C -0.352 176.084 176.600 -0.273 0.000 1.027 143 E CA -0.306 55.842 56.400 -0.420 0.000 0.843 143 E CB 1.903 31.446 29.700 -0.261 0.000 1.062 143 E HN 0.661 nan 8.360 nan 0.000 0.401 144 T N -1.130 113.280 114.554 -0.241 0.000 2.864 144 T HA 0.554 4.907 4.350 0.005 0.000 0.289 144 T C -0.449 174.157 174.700 -0.157 0.000 1.082 144 T CA -0.942 61.047 62.100 -0.184 0.000 1.009 144 T CB 1.861 70.622 68.868 -0.178 0.000 1.234 144 T HN 0.225 nan 8.240 nan 0.000 0.526 145 S N -0.669 114.946 115.700 -0.143 0.000 2.737 145 S HA 0.580 5.053 4.470 0.005 0.000 0.269 145 S C 0.825 175.326 174.600 -0.165 0.000 1.150 145 S CA -0.142 57.965 58.200 -0.155 0.000 1.077 145 S CB 0.536 63.639 63.200 -0.162 0.000 1.075 145 S HN 1.156 nan 8.310 nan 0.000 0.476 146 A N 4.388 127.123 122.820 -0.142 0.000 2.119 146 A HA 0.066 4.389 4.320 0.005 0.000 0.217 146 A C 1.875 179.278 177.584 -0.302 0.000 1.153 146 A CA 1.499 53.481 52.037 -0.092 0.000 0.692 146 A CB -0.309 18.732 19.000 0.068 0.000 0.799 146 A HN 0.736 nan 8.150 nan 0.000 0.458 147 K N 0.242 120.268 120.400 -0.624 0.000 1.991 147 K HA -0.102 4.222 4.320 0.005 0.000 0.207 147 K C 1.942 178.215 176.600 -0.545 0.000 1.045 147 K CA 2.254 57.866 56.287 -1.124 0.000 0.937 147 K CB -0.499 31.473 32.500 -0.879 0.000 0.720 147 K HN 0.425 nan 8.250 nan 0.000 0.438 148 T N -2.630 111.729 114.554 -0.324 0.000 3.081 148 T HA 0.171 4.525 4.350 0.005 0.000 0.250 148 T C 0.862 175.476 174.700 -0.144 0.000 1.100 148 T CA 0.386 62.369 62.100 -0.195 0.000 1.038 148 T CB -0.070 68.708 68.868 -0.149 0.000 0.962 148 T HN 0.468 nan 8.240 nan 0.000 0.516 149 R N 0.028 120.437 120.500 -0.152 0.000 3.892 149 R HA -0.159 4.184 4.340 0.005 0.000 0.441 149 R C 0.030 176.267 176.300 -0.104 0.000 1.052 149 R CA 0.727 56.761 56.100 -0.109 0.000 1.190 149 R CB -1.874 28.376 30.300 -0.084 0.000 1.808 149 R HN 0.727 nan 8.270 nan 0.000 0.538 150 Q N 0.157 119.889 119.800 -0.113 0.000 2.330 150 Q HA 0.215 4.559 4.340 0.005 0.000 0.279 150 Q C 1.126 177.058 176.000 -0.114 0.000 1.024 150 Q CA 1.453 57.193 55.803 -0.105 0.000 0.900 150 Q CB 0.540 29.215 28.738 -0.104 0.000 1.221 150 Q HN 0.441 nan 8.270 nan 0.000 0.396 151 G N 2.657 111.389 108.800 -0.112 0.000 2.186 151 G HA2 -0.319 3.644 3.960 0.005 0.000 0.266 151 G HA3 -0.319 3.644 3.960 0.005 0.000 0.266 151 G C 0.658 175.485 174.900 -0.122 0.000 0.982 151 G CA 0.554 45.578 45.100 -0.125 0.000 0.670 151 G HN 0.552 nan 8.290 nan 0.000 0.533 152 V N 0.076 119.931 119.914 -0.098 0.000 2.237 152 V HA -0.177 3.946 4.120 0.005 0.000 0.245 152 V C 2.557 178.644 176.094 -0.012 0.000 1.046 152 V CA 2.839 65.119 62.300 -0.033 0.000 1.007 152 V CB -0.601 31.207 31.823 -0.026 0.000 0.638 152 V HN 0.594 nan 8.190 nan 0.000 0.445 153 E N -0.304 119.789 120.200 -0.178 0.000 2.077 153 E HA -0.269 4.085 4.350 0.005 0.000 0.193 153 E C 2.051 178.391 176.600 -0.432 0.000 0.989 153 E CA 1.399 57.515 56.400 -0.474 0.000 0.800 153 E CB -0.238 29.074 29.700 -0.647 0.000 0.746 153 E HN 0.552 nan 8.360 nan 0.000 0.452 154 D N 0.327 120.582 120.400 -0.241 0.000 2.126 154 D HA -0.209 4.434 4.640 0.005 0.000 0.190 154 D C 1.887 178.134 176.300 -0.088 0.000 1.001 154 D CA 1.708 55.629 54.000 -0.132 0.000 0.841 154 D CB -0.235 40.498 40.800 -0.112 0.000 0.949 154 D HN 0.168 nan 8.370 nan 0.000 0.446 155 A N -0.551 122.198 122.820 -0.118 0.000 1.865 155 A HA -0.184 4.139 4.320 0.005 0.000 0.217 155 A C 2.352 179.836 177.584 -0.167 0.000 1.191 155 A CA 1.532 53.462 52.037 -0.179 0.000 0.623 155 A CB -1.199 17.627 19.000 -0.290 0.000 0.826 155 A HN 0.310 nan 8.150 nan 0.000 0.444 156 F N -1.803 118.096 119.950 -0.084 0.000 2.113 156 F HA -0.107 4.424 4.527 0.006 0.000 0.297 156 F C 2.342 178.220 175.800 0.130 0.000 1.103 156 F CA 1.342 59.342 58.000 0.000 0.000 1.248 156 F CB -0.573 38.424 39.000 -0.004 0.000 0.999 156 F HN 0.243 nan 8.300 nan 0.000 0.475 157 Y N 0.285 120.644 120.300 0.099 0.000 2.224 157 Y HA -0.175 4.378 4.550 0.005 0.000 0.289 157 Y C 2.686 178.563 175.900 -0.040 0.000 1.146 157 Y CA 1.160 59.260 58.100 0.001 0.000 1.182 157 Y CB -1.842 36.616 38.460 -0.003 0.000 0.983 157 Y HN 0.017 nan 8.280 nan 0.000 0.524 158 T N 0.859 115.493 114.554 0.134 0.000 2.708 158 T HA -0.178 4.176 4.350 0.005 0.000 0.266 158 T C 2.088 176.797 174.700 0.015 0.000 1.037 158 T CA 1.317 63.446 62.100 0.048 0.000 1.146 158 T CB -0.720 68.157 68.868 0.014 0.000 0.865 158 T HN 0.163 nan 8.240 nan 0.000 0.435 159 L N 1.502 122.724 121.223 -0.002 0.000 2.012 159 L HA -0.078 4.266 4.340 0.005 0.000 0.210 159 L C 2.468 179.309 176.870 -0.049 0.000 1.073 159 L CA 1.571 56.397 54.840 -0.023 0.000 0.748 159 L CB -1.002 41.025 42.059 -0.053 0.000 0.891 159 L HN 0.087 nan 8.230 nan 0.000 0.431 160 V N 0.111 119.968 119.914 -0.095 0.000 2.287 160 V HA -0.337 3.786 4.120 0.005 0.000 0.248 160 V C 2.756 178.708 176.094 -0.235 0.000 1.053 160 V CA 2.282 64.398 62.300 -0.306 0.000 1.027 160 V CB -0.660 30.890 31.823 -0.456 0.000 0.646 160 V HN 0.487 nan 8.190 nan 0.000 0.447 161 R N -0.533 119.896 120.500 -0.118 0.000 2.152 161 R HA -0.131 4.213 4.340 0.005 0.000 0.232 161 R C 2.257 178.556 176.300 -0.001 0.000 1.117 161 R CA 1.026 57.093 56.100 -0.054 0.000 0.981 161 R CB -0.223 30.066 30.300 -0.018 0.000 0.870 161 R HN 0.542 nan 8.270 nan 0.000 0.451 162 E N 0.730 120.936 120.200 0.011 0.000 2.107 162 E HA -0.114 4.239 4.350 0.005 0.000 0.191 162 E C 2.022 178.677 176.600 0.093 0.000 0.982 162 E CA 0.936 57.370 56.400 0.058 0.000 0.809 162 E CB -0.018 29.719 29.700 0.062 0.000 0.756 162 E HN 0.382 nan 8.360 nan 0.000 0.459 163 I N 0.369 120.973 120.570 0.058 0.000 2.315 163 I HA -0.216 3.957 4.170 0.005 0.000 0.248 163 I C 2.607 178.822 176.117 0.163 0.000 1.117 163 I CA 0.730 62.093 61.300 0.106 0.000 1.404 163 I CB -0.164 37.900 38.000 0.105 0.000 1.071 163 I HN -0.036 nan 8.210 nan 0.000 0.419 164 R N 0.615 121.183 120.500 0.114 0.000 2.096 164 R HA -0.180 4.163 4.340 0.005 0.000 0.235 164 R C 2.214 178.582 176.300 0.112 0.000 1.127 164 R CA 1.406 57.584 56.100 0.130 0.000 0.968 164 R CB -0.081 30.261 30.300 0.069 0.000 0.861 164 R HN 0.361 nan 8.270 nan 0.000 0.440 165 Q N -1.096 118.764 119.800 0.101 0.000 2.432 165 Q HA -0.040 4.304 4.340 0.005 0.000 0.205 165 Q C 0.270 176.325 176.000 0.091 0.000 0.945 165 Q CA 0.086 55.938 55.803 0.081 0.000 0.924 165 Q CB 0.205 28.982 28.738 0.064 0.000 1.016 165 Q HN 0.371 nan 8.270 nan 0.000 0.503 166 H N 0.000 119.102 119.070 0.053 0.000 2.539 166 H HA 0.000 4.564 4.556 0.014 0.000 0.296 166 H CA 0.000 56.080 56.048 0.053 0.000 1.023 166 H CB 0.000 29.800 29.762 0.064 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496