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 1q6w_1_B DATA FIRST_RESID 9 DATA SEQUENCE ARNPIYFESI QIGEKIEGLP RTVTETDIWT FAYLTADFFP LHTDVEFAKK DATA SEQUENCE TIFGKPIAQG XLVLSIALGX VDQVILSNYD VSSVIAFFGI KDVRFLRPVF DATA SEQUENCE IGDTIAASAE VVEKQDFDEK SGVVTYKLEV KNQRGELVLT ALYSALIRKT DATA SEQUENCE P 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.568 177.584 -0.027 0.000 1.274 9 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 9 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 10 R N -0.182 120.302 120.500 -0.027 0.000 3.815 10 R HA 0.335 4.675 4.340 0.000 0.000 0.133 10 R C -0.548 175.769 176.300 0.028 0.000 1.740 10 R CA -0.196 55.898 56.100 -0.011 0.000 1.270 10 R CB 0.161 30.438 30.300 -0.039 0.000 1.340 10 R HN 0.386 nan 8.270 nan 0.000 0.449 11 N N 2.197 120.934 118.700 0.061 0.000 2.269 11 N HA 0.356 5.096 4.740 0.000 0.000 0.304 11 N C -2.704 172.884 175.510 0.131 0.000 1.072 11 N CA -1.570 51.540 53.050 0.099 0.000 0.802 11 N CB 2.000 40.554 38.487 0.112 0.000 1.348 11 N HN 0.040 nan 8.380 nan 0.000 0.484 12 P HA 0.222 nan 4.420 nan 0.000 0.272 12 P C -0.492 176.676 177.300 -0.220 0.000 1.223 12 P CA -0.194 62.828 63.100 -0.130 0.000 0.784 12 P CB 0.803 32.334 31.700 -0.283 0.000 0.923 13 I N -0.053 120.309 120.570 -0.346 0.000 2.362 13 I HA 0.458 4.628 4.170 0.000 0.000 0.289 13 I C -0.503 175.392 176.117 -0.371 0.000 0.994 13 I CA -1.180 59.929 61.300 -0.318 0.000 1.158 13 I CB 0.812 38.532 38.000 -0.467 0.000 1.315 13 I HN 0.178 nan 8.210 nan 0.000 0.451 14 Y N 3.655 123.946 120.300 -0.016 0.000 2.519 14 Y HA 0.331 4.881 4.550 0.000 0.000 0.324 14 Y C 0.957 176.897 175.900 0.067 0.000 1.214 14 Y CA -0.538 57.586 58.100 0.040 0.000 1.260 14 Y CB 0.579 39.070 38.460 0.052 0.000 1.311 14 Y HN 0.587 nan 8.280 nan 0.000 0.505 15 F N 1.909 121.936 119.950 0.130 0.000 2.087 15 F HA -0.298 4.229 4.527 0.000 0.000 0.299 15 F C 2.186 177.999 175.800 0.021 0.000 1.100 15 F CA 2.302 60.326 58.000 0.040 0.000 1.226 15 F CB -0.114 38.909 39.000 0.039 0.000 0.983 15 F HN 0.653 nan 8.300 nan 0.000 0.479 16 E N -0.794 119.409 120.200 0.005 0.000 2.265 16 E HA -0.136 4.214 4.350 0.000 0.000 0.196 16 E C 2.158 178.689 176.600 -0.116 0.000 0.996 16 E CA 1.262 57.588 56.400 -0.124 0.000 0.832 16 E CB -0.985 28.708 29.700 -0.012 0.000 0.756 16 E HN 0.399 nan 8.360 nan 0.000 0.491 17 S N 0.725 116.401 115.700 -0.041 0.000 2.428 17 S HA 0.024 4.494 4.470 0.000 0.000 0.230 17 S C 1.069 175.603 174.600 -0.110 0.000 1.014 17 S CA 0.167 58.341 58.200 -0.044 0.000 0.957 17 S CB 0.016 63.218 63.200 0.005 0.000 0.784 17 S HN 0.169 nan 8.310 nan 0.000 0.499 18 I N 3.748 124.219 120.570 -0.165 0.000 2.452 18 I HA 0.148 4.318 4.170 0.000 0.000 0.287 18 I C 0.341 176.319 176.117 -0.232 0.000 1.079 18 I CA 0.127 61.311 61.300 -0.192 0.000 1.387 18 I CB -0.329 37.551 38.000 -0.201 0.000 1.404 18 I HN 0.372 nan 8.210 nan 0.000 0.522 19 Q N 6.201 125.897 119.800 -0.172 0.000 2.340 19 Q HA 0.618 4.958 4.340 0.000 0.000 0.268 19 Q C -0.613 175.297 176.000 -0.151 0.000 1.031 19 Q CA -0.918 54.787 55.803 -0.163 0.000 0.804 19 Q CB 2.339 31.009 28.738 -0.114 0.000 1.286 19 Q HN 0.441 nan 8.270 nan 0.000 0.448 20 I N 2.187 122.662 120.570 -0.159 0.000 2.826 20 I HA -0.029 4.141 4.170 0.000 0.000 0.295 20 I C 1.171 177.228 176.117 -0.100 0.000 1.213 20 I CA 1.984 63.199 61.300 -0.143 0.000 1.436 20 I CB 0.018 37.942 38.000 -0.126 0.000 1.348 20 I HN 1.174 nan 8.210 nan 0.000 0.570 21 G N 4.221 112.967 108.800 -0.090 0.000 2.278 21 G HA2 -0.188 3.772 3.960 0.000 0.000 0.210 21 G HA3 -0.188 3.772 3.960 0.000 0.000 0.210 21 G C 0.122 175.000 174.900 -0.036 0.000 1.000 21 G CA -0.528 44.539 45.100 -0.055 0.000 0.635 21 G HN 0.630 nan 8.290 nan 0.000 0.495 22 E N 1.137 121.312 120.200 -0.042 0.000 2.414 22 E HA 0.393 4.743 4.350 0.000 0.000 0.263 22 E C 0.102 176.714 176.600 0.021 0.000 1.000 22 E CA 0.447 56.843 56.400 -0.007 0.000 0.914 22 E CB 0.909 30.605 29.700 -0.007 0.000 0.948 22 E HN 0.393 nan 8.360 nan 0.000 0.444 23 K N 3.372 123.796 120.400 0.040 0.000 2.371 23 K HA 0.432 4.752 4.320 0.000 0.000 0.251 23 K C -1.172 175.471 176.600 0.071 0.000 0.934 23 K CA -0.606 55.715 56.287 0.057 0.000 0.798 23 K CB 1.047 33.570 32.500 0.038 0.000 1.204 23 K HN 0.415 nan 8.250 nan 0.000 0.427 24 I N 2.739 123.360 120.570 0.085 0.000 2.378 24 I HA 0.221 4.391 4.170 0.000 0.000 0.291 24 I C -0.599 175.550 176.117 0.053 0.000 0.992 24 I CA -0.804 60.541 61.300 0.074 0.000 1.154 24 I CB 1.893 39.942 38.000 0.082 0.000 1.315 24 I HN 0.585 nan 8.210 nan 0.000 0.448 25 E N 4.217 124.440 120.200 0.039 0.000 2.092 25 E HA 0.461 4.811 4.350 0.000 0.000 0.271 25 E C -0.004 176.607 176.600 0.018 0.000 0.919 25 E CA -0.261 56.155 56.400 0.027 0.000 0.760 25 E CB 1.486 31.200 29.700 0.022 0.000 1.106 25 E HN 0.682 nan 8.360 nan 0.000 0.408 26 G N 3.338 112.146 108.800 0.013 0.000 2.507 26 G HA2 0.237 4.197 3.960 0.000 0.000 0.271 26 G HA3 0.237 4.197 3.960 0.000 0.000 0.271 26 G C -0.618 174.282 174.900 0.001 0.000 1.189 26 G CA -0.658 44.444 45.100 0.002 0.000 0.859 26 G HN 0.529 nan 8.290 nan 0.000 0.542 27 L N 2.160 123.381 121.223 -0.004 0.000 2.313 27 L HA 0.349 4.689 4.340 0.000 0.000 0.282 27 L C -1.811 175.057 176.870 -0.004 0.000 1.092 27 L CA -1.118 53.720 54.840 -0.003 0.000 0.831 27 L CB 0.815 42.870 42.059 -0.006 0.000 1.159 27 L HN 0.244 nan 8.230 nan 0.000 0.442 28 P HA 0.276 nan 4.420 nan 0.000 0.269 28 P C -1.310 175.989 177.300 -0.001 0.000 1.209 28 P CA -0.033 63.067 63.100 0.000 0.000 0.776 28 P CB 0.467 32.170 31.700 0.005 0.000 0.876 29 R N -0.783 119.716 120.500 -0.002 0.000 2.604 29 R HA 0.555 4.895 4.340 0.000 0.000 0.270 29 R C -1.336 174.965 176.300 0.000 0.000 1.052 29 R CA -0.821 55.279 56.100 -0.001 0.000 0.902 29 R CB 0.306 30.603 30.300 -0.006 0.000 1.233 29 R HN 0.154 nan 8.270 nan 0.000 0.455 30 T N 2.182 116.740 114.554 0.005 0.000 2.761 30 T HA 0.090 4.440 4.350 0.000 0.000 0.296 30 T C 0.217 174.921 174.700 0.007 0.000 0.934 30 T CA -0.447 61.659 62.100 0.011 0.000 1.091 30 T CB 1.110 69.987 68.868 0.016 0.000 0.896 30 T HN 0.420 nan 8.240 nan 0.000 0.515 31 V N 4.721 124.638 119.914 0.004 0.000 2.585 31 V HA 0.402 4.522 4.120 0.000 0.000 0.296 31 V C 0.486 176.591 176.094 0.017 0.000 1.035 31 V CA 0.559 62.856 62.300 -0.005 0.000 1.084 31 V CB 1.203 33.010 31.823 -0.028 0.000 0.953 31 V HN 1.000 nan 8.190 nan 0.000 0.483 32 T N 3.503 118.069 114.554 0.021 0.000 2.926 32 T HA 0.303 4.653 4.350 0.000 0.000 0.289 32 T C 0.865 175.607 174.700 0.071 0.000 1.054 32 T CA 0.185 62.309 62.100 0.039 0.000 1.015 32 T CB 1.742 70.627 68.868 0.028 0.000 1.167 32 T HN 0.923 nan 8.240 nan 0.000 0.526 33 E N 0.391 120.637 120.200 0.077 0.000 2.058 33 E HA -0.158 4.192 4.350 0.000 0.000 0.194 33 E C 1.602 178.308 176.600 0.176 0.000 0.997 33 E CA 2.069 58.547 56.400 0.131 0.000 0.801 33 E CB -0.318 29.361 29.700 -0.036 0.000 0.746 33 E HN 0.762 nan 8.360 nan 0.000 0.450 34 T N 1.370 115.966 114.554 0.070 0.000 2.699 34 T HA -0.175 4.175 4.350 0.000 0.000 0.268 34 T C 1.302 176.057 174.700 0.091 0.000 1.036 34 T CA 1.497 63.642 62.100 0.075 0.000 1.147 34 T CB -0.359 68.534 68.868 0.042 0.000 0.862 34 T HN 0.227 nan 8.240 nan 0.000 0.446 35 D N 0.924 121.364 120.400 0.067 0.000 2.092 35 D HA -0.070 4.570 4.640 0.000 0.000 0.193 35 D C 2.234 178.548 176.300 0.025 0.000 0.994 35 D CA 0.845 54.866 54.000 0.035 0.000 0.828 35 D CB -0.271 40.529 40.800 0.001 0.000 0.963 35 D HN 0.244 nan 8.370 nan 0.000 0.450 36 I N 0.151 120.748 120.570 0.045 0.000 2.127 36 I HA -0.263 3.907 4.170 0.000 0.000 0.241 36 I C 2.633 178.647 176.117 -0.172 0.000 1.075 36 I CA 1.075 62.347 61.300 -0.046 0.000 1.334 36 I CB -1.228 36.801 38.000 0.049 0.000 1.040 36 I HN 0.258 nan 8.210 nan 0.000 0.405 37 W N 1.566 122.707 121.300 -0.266 0.000 2.358 37 W HA -0.186 4.474 4.660 0.000 0.000 0.303 37 W C 2.703 178.767 176.519 -0.758 0.000 1.208 37 W CA 1.643 58.671 57.345 -0.529 0.000 1.274 37 W CB -0.633 28.541 29.460 -0.476 0.000 1.138 37 W HN 0.200 nan 8.180 nan 0.000 0.515 38 T N 0.571 114.987 114.554 -0.229 0.000 2.720 38 T HA -0.255 4.095 4.350 0.000 0.000 0.268 38 T C 1.432 176.079 174.700 -0.088 0.000 1.037 38 T CA 1.612 63.646 62.100 -0.110 0.000 1.144 38 T CB -0.741 68.156 68.868 0.048 0.000 0.864 38 T HN 0.010 nan 8.240 nan 0.000 0.444 39 F N 1.891 121.702 119.950 -0.232 0.000 2.146 39 F HA 0.051 4.578 4.527 0.000 0.000 0.298 39 F C 2.425 178.039 175.800 -0.311 0.000 1.096 39 F CA 0.832 58.693 58.000 -0.232 0.000 1.275 39 F CB -0.594 38.250 39.000 -0.260 0.000 1.008 39 F HN 0.133 nan 8.300 nan 0.000 0.480 40 A N -0.412 122.148 122.820 -0.434 0.000 1.902 40 A HA -0.204 4.116 4.320 0.000 0.000 0.217 40 A C 2.030 179.342 177.584 -0.453 0.000 1.181 40 A CA 1.710 53.296 52.037 -0.750 0.000 0.623 40 A CB -1.394 16.710 19.000 -1.493 0.000 0.818 40 A HN 0.472 nan 8.150 nan 0.000 0.443 41 Y N -0.705 119.443 120.300 -0.252 0.000 2.097 41 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 41 Y C 2.287 178.138 175.900 -0.082 0.000 1.152 41 Y CA 0.909 59.008 58.100 -0.002 0.000 1.136 41 Y CB -1.371 37.132 38.460 0.072 0.000 0.975 41 Y HN 0.301 nan 8.280 nan 0.000 0.498 42 L N 0.164 121.393 121.223 0.010 0.000 2.043 42 L HA -0.193 4.147 4.340 0.000 0.000 0.212 42 L C 2.183 178.928 176.870 -0.207 0.000 1.075 42 L CA 2.714 57.484 54.840 -0.116 0.000 0.752 42 L CB -1.128 40.807 42.059 -0.206 0.000 0.891 42 L HN 0.438 nan 8.230 nan 0.000 0.432 43 T N -3.478 110.864 114.554 -0.354 0.000 3.086 43 T HA 0.414 4.764 4.350 0.000 0.000 0.250 43 T C 1.110 175.719 174.700 -0.151 0.000 1.074 43 T CA 0.247 62.152 62.100 -0.325 0.000 0.988 43 T CB -0.363 68.181 68.868 -0.540 0.000 0.988 43 T HN 0.685 nan 8.240 nan 0.000 0.530 44 A N 1.221 124.010 122.820 -0.051 0.000 2.748 44 A HA -0.175 4.145 4.320 0.000 0.000 0.297 44 A C 0.252 177.901 177.584 0.109 0.000 1.508 44 A CA 1.060 53.154 52.037 0.095 0.000 0.799 44 A CB -2.299 16.736 19.000 0.058 0.000 1.011 44 A HN 0.711 nan 8.150 nan 0.000 0.500 45 D N -1.159 119.235 120.400 -0.011 0.000 2.461 45 D HA 0.569 5.209 4.640 0.000 0.000 0.240 45 D C -0.661 175.580 176.300 -0.098 0.000 1.094 45 D CA -0.526 53.472 54.000 -0.002 0.000 0.868 45 D CB 0.000 40.761 40.800 -0.065 0.000 1.062 45 D HN 0.126 nan 8.370 nan 0.000 0.530 46 F N 4.106 124.038 119.950 -0.030 0.000 2.578 46 F HA 0.290 4.817 4.527 0.000 0.000 0.314 46 F C 0.106 175.869 175.800 -0.063 0.000 1.225 46 F CA -0.893 57.061 58.000 -0.077 0.000 1.215 46 F CB -0.108 38.836 39.000 -0.093 0.000 1.448 46 F HN 0.271 nan 8.300 nan 0.000 0.548 47 F N 5.417 125.326 119.950 -0.069 0.000 2.571 47 F HA 0.165 4.692 4.527 0.000 0.000 0.384 47 F C -0.991 174.634 175.800 -0.292 0.000 1.058 47 F CA -2.456 55.454 58.000 -0.150 0.000 1.200 47 F CB 0.680 39.629 39.000 -0.086 0.000 1.077 47 F HN 0.133 nan 8.300 nan 0.000 0.558 48 P HA -0.281 nan 4.420 nan 0.000 0.218 48 P C 1.982 178.862 177.300 -0.699 0.000 1.146 48 P CA 1.464 64.006 63.100 -0.930 0.000 0.820 48 P CB 0.112 30.837 31.700 -1.625 0.000 0.778 49 L N -1.252 119.546 121.223 -0.709 0.000 2.191 49 L HA -0.142 4.198 4.340 0.000 0.000 0.212 49 L C 2.426 179.148 176.870 -0.247 0.000 1.103 49 L CA 1.592 56.312 54.840 -0.201 0.000 0.769 49 L CB -0.484 41.533 42.059 -0.069 0.000 0.908 49 L HN 0.107 nan 8.230 nan 0.000 0.438 50 H N -2.047 117.001 119.070 -0.037 0.000 2.476 50 H HA 0.107 4.663 4.556 0.000 0.000 0.292 50 H C 1.530 176.738 175.328 -0.201 0.000 1.019 50 H CA 1.444 57.416 56.048 -0.127 0.000 1.330 50 H CB 0.133 29.764 29.762 -0.219 0.000 1.451 50 H HN 0.357 nan 8.280 nan 0.000 0.535 51 T N -1.758 112.724 114.554 -0.119 0.000 3.200 51 T HA 0.110 4.460 4.350 0.000 0.000 0.284 51 T C -0.018 174.795 174.700 0.189 0.000 1.009 51 T CA -0.418 61.618 62.100 -0.106 0.000 0.907 51 T CB 0.413 69.069 68.868 -0.353 0.000 1.120 51 T HN -0.023 nan 8.240 nan 0.000 0.534 52 D N 1.100 121.571 120.400 0.118 0.000 2.420 52 D HA 0.298 4.938 4.640 0.000 0.000 0.255 52 D C 1.229 177.648 176.300 0.198 0.000 1.185 52 D CA -0.475 53.612 54.000 0.144 0.000 0.904 52 D CB 1.810 42.631 40.800 0.034 0.000 1.102 52 D HN -0.069 nan 8.370 nan 0.000 0.534 53 V N 3.577 123.617 119.914 0.209 0.000 2.324 53 V HA -0.255 3.865 4.120 0.000 0.000 0.250 53 V C 2.151 178.341 176.094 0.159 0.000 1.060 53 V CA 1.732 64.141 62.300 0.181 0.000 1.042 53 V CB -0.223 31.687 31.823 0.145 0.000 0.650 53 V HN 0.468 nan 8.190 nan 0.000 0.450 54 E N -0.686 119.603 120.200 0.148 0.000 2.072 54 E HA -0.178 4.172 4.350 0.000 0.000 0.191 54 E C 1.813 178.501 176.600 0.147 0.000 0.985 54 E CA 1.214 57.688 56.400 0.122 0.000 0.801 54 E CB -0.398 29.363 29.700 0.101 0.000 0.750 54 E HN 0.618 nan 8.360 nan 0.000 0.452 55 F N 0.625 120.586 119.950 0.019 0.000 2.113 55 F HA -0.098 4.429 4.527 0.000 0.000 0.297 55 F C 2.029 177.840 175.800 0.018 0.000 1.103 55 F CA 1.454 59.451 58.000 -0.005 0.000 1.248 55 F CB -0.549 38.419 39.000 -0.054 0.000 0.999 55 F HN 0.036 nan 8.300 nan 0.000 0.475 56 A N 0.480 123.525 122.820 0.374 0.000 1.940 56 A HA -0.252 4.068 4.320 0.000 0.000 0.219 56 A C 2.238 179.908 177.584 0.144 0.000 1.176 56 A CA 1.985 54.194 52.037 0.285 0.000 0.631 56 A CB -0.783 18.374 19.000 0.261 0.000 0.814 56 A HN 0.495 nan 8.150 nan 0.000 0.446 57 K N -0.179 120.277 120.400 0.094 0.000 2.113 57 K HA -0.166 4.154 4.320 0.000 0.000 0.208 57 K C 1.490 178.086 176.600 -0.006 0.000 1.047 57 K CA 1.762 58.078 56.287 0.049 0.000 0.928 57 K CB -0.167 32.355 32.500 0.036 0.000 0.716 57 K HN 0.479 nan 8.250 nan 0.000 0.446 58 K N 0.849 121.198 120.400 -0.085 0.000 2.487 58 K HA -0.009 4.311 4.320 0.000 0.000 0.192 58 K C 0.760 177.268 176.600 -0.153 0.000 1.027 58 K CA 0.428 56.630 56.287 -0.142 0.000 1.054 58 K CB 0.274 32.639 32.500 -0.225 0.000 0.824 58 K HN 0.261 nan 8.250 nan 0.000 0.510 59 T N -2.391 112.114 114.554 -0.082 0.000 2.897 59 T HA 0.242 4.592 4.350 0.000 0.000 0.278 59 T C 1.133 175.823 174.700 -0.016 0.000 0.981 59 T CA -0.879 61.210 62.100 -0.019 0.000 0.973 59 T CB 1.193 70.166 68.868 0.175 0.000 1.092 59 T HN 0.058 nan 8.240 nan 0.000 0.543 60 I N -0.438 120.057 120.570 -0.125 0.000 2.916 60 I HA 0.027 4.197 4.170 0.000 0.000 0.267 60 I C 0.804 176.739 176.117 -0.304 0.000 1.263 60 I CA 1.040 62.175 61.300 -0.275 0.000 1.471 60 I CB -0.202 37.533 38.000 -0.442 0.000 1.089 60 I HN 0.652 nan 8.210 nan 0.000 0.468 61 F N 0.145 120.165 119.950 0.115 0.000 2.656 61 F HA 0.288 4.815 4.527 0.000 0.000 0.291 61 F C 2.106 178.025 175.800 0.198 0.000 1.122 61 F CA 0.728 58.855 58.000 0.211 0.000 1.427 61 F CB -0.212 38.934 39.000 0.242 0.000 1.125 61 F HN 0.177 nan 8.300 nan 0.000 0.583 62 G N -0.064 108.903 108.800 0.278 0.000 2.609 62 G HA2 -0.281 3.679 3.960 0.000 0.000 0.235 62 G HA3 -0.281 3.679 3.960 0.000 0.000 0.235 62 G C 0.687 175.701 174.900 0.188 0.000 1.177 62 G CA 0.499 45.700 45.100 0.168 0.000 0.707 62 G HN 0.195 nan 8.290 nan 0.000 0.513 63 K N 1.341 121.907 120.400 0.277 0.000 2.258 63 K HA 0.584 4.904 4.320 0.000 0.000 0.236 63 K C -2.545 174.262 176.600 0.345 0.000 1.008 63 K CA -1.850 54.592 56.287 0.258 0.000 0.869 63 K CB 1.996 34.607 32.500 0.184 0.000 1.171 63 K HN 0.207 nan 8.250 nan 0.000 0.447 64 P HA 0.339 nan 4.420 nan 0.000 0.276 64 P C -0.323 177.091 177.300 0.190 0.000 1.244 64 P CA -0.376 62.856 63.100 0.219 0.000 0.801 64 P CB 0.633 32.470 31.700 0.228 0.000 1.006 65 I N -2.362 118.219 120.570 0.019 0.000 3.042 65 I HA 0.805 4.975 4.170 0.000 0.000 0.310 65 I C -0.474 175.623 176.117 -0.034 0.000 1.117 65 I CA -1.753 59.450 61.300 -0.161 0.000 1.003 65 I CB 2.076 39.724 38.000 -0.587 0.000 1.228 65 I HN 0.242 nan 8.210 nan 0.000 0.443 66 A N 2.476 125.186 122.820 -0.183 0.000 2.366 66 A HA 0.420 4.740 4.320 0.000 0.000 0.249 66 A C -0.181 177.138 177.584 -0.441 0.000 1.084 66 A CA -0.191 51.688 52.037 -0.263 0.000 0.794 66 A CB 0.116 18.965 19.000 -0.251 0.000 1.034 66 A HN 0.758 nan 8.150 nan 0.000 0.491 67 Q N 0.447 119.799 119.800 -0.745 0.000 2.327 67 Q HA 0.453 4.793 4.340 0.000 0.000 0.254 67 Q C 0.927 176.532 176.000 -0.659 0.000 0.952 67 Q CA 0.703 55.961 55.803 -0.908 0.000 0.884 67 Q CB 0.706 28.888 28.738 -0.927 0.000 1.224 67 Q HN 0.922 nan 8.270 nan 0.000 0.422 71 V N 1.202 120.908 119.914 -0.346 0.000 2.332 71 V HA -0.235 3.885 4.120 0.000 0.000 0.248 71 V C 2.377 178.411 176.094 -0.100 0.000 1.055 71 V CA 2.173 64.369 62.300 -0.173 0.000 1.038 71 V CB -0.813 30.946 31.823 -0.107 0.000 0.651 71 V HN 0.486 nan 8.190 nan 0.000 0.450 72 L N 0.248 121.434 121.223 -0.061 0.000 2.017 72 L HA -0.122 4.218 4.340 0.000 0.000 0.208 72 L C 2.532 179.366 176.870 -0.061 0.000 1.073 72 L CA 2.193 57.021 54.840 -0.021 0.000 0.745 72 L CB -0.849 41.238 42.059 0.047 0.000 0.894 72 L HN 0.285 nan 8.230 nan 0.000 0.432 73 S N -0.329 115.322 115.700 -0.083 0.000 2.356 73 S HA -0.134 4.336 4.470 0.000 0.000 0.223 73 S C 2.002 176.563 174.600 -0.064 0.000 1.032 73 S CA 1.751 59.922 58.200 -0.050 0.000 1.005 73 S CB -0.421 62.774 63.200 -0.008 0.000 0.867 73 S HN 0.473 nan 8.310 nan 0.000 0.449 74 I N 1.537 122.055 120.570 -0.088 0.000 2.286 74 I HA -0.208 3.962 4.170 0.000 0.000 0.248 74 I C 2.664 178.742 176.117 -0.065 0.000 1.115 74 I CA 0.960 62.218 61.300 -0.069 0.000 1.392 74 I CB -0.541 37.411 38.000 -0.079 0.000 1.065 74 I HN 0.265 nan 8.210 nan 0.000 0.418 75 A N 1.333 124.112 122.820 -0.069 0.000 1.845 75 A HA -0.181 4.139 4.320 0.000 0.000 0.215 75 A C 2.274 179.804 177.584 -0.090 0.000 1.195 75 A CA 1.438 53.438 52.037 -0.061 0.000 0.616 75 A CB -0.996 17.976 19.000 -0.047 0.000 0.832 75 A HN 0.354 nan 8.150 nan 0.000 0.443 76 L N -0.133 121.008 121.223 -0.136 0.000 2.079 76 L HA -0.089 4.251 4.340 0.000 0.000 0.210 76 L C 1.998 178.761 176.870 -0.178 0.000 1.081 76 L CA 0.432 55.132 54.840 -0.233 0.000 0.752 76 L CB -1.155 40.731 42.059 -0.289 0.000 0.896 76 L HN 0.510 nan 8.230 nan 0.000 0.433 80 D N 0.400 120.742 120.400 -0.097 0.000 2.178 80 D HA -0.191 4.449 4.640 0.000 0.000 0.202 80 D C 1.883 178.152 176.300 -0.051 0.000 0.974 80 D CA 1.887 55.829 54.000 -0.097 0.000 0.841 80 D CB 0.189 40.908 40.800 -0.135 0.000 0.953 80 D HN 0.535 nan 8.370 nan 0.000 0.478 81 Q N -0.492 119.282 119.800 -0.044 0.000 2.135 81 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 81 Q C 1.962 177.951 176.000 -0.019 0.000 0.981 81 Q CA 1.114 56.900 55.803 -0.029 0.000 0.856 81 Q CB 0.163 28.885 28.738 -0.027 0.000 0.902 81 Q HN 0.219 nan 8.270 nan 0.000 0.425 82 V N 0.477 120.384 119.914 -0.012 0.000 2.379 82 V HA -0.256 3.864 4.120 0.000 0.000 0.245 82 V C 2.142 178.248 176.094 0.020 0.000 1.044 82 V CA 1.509 63.809 62.300 -0.001 0.000 1.036 82 V CB -0.396 31.435 31.823 0.013 0.000 0.664 82 V HN 0.389 nan 8.190 nan 0.000 0.453 83 I N -0.624 119.979 120.570 0.055 0.000 2.179 83 I HA -0.233 3.937 4.170 0.000 0.000 0.242 83 I C 2.373 178.553 176.117 0.105 0.000 1.088 83 I CA 1.171 62.562 61.300 0.152 0.000 1.357 83 I CB -0.377 37.681 38.000 0.097 0.000 1.051 83 I HN 0.264 nan 8.210 nan 0.000 0.409 84 L N 0.769 122.011 121.223 0.031 0.000 2.127 84 L HA -0.203 4.137 4.340 0.000 0.000 0.211 84 L C 2.453 179.317 176.870 -0.009 0.000 1.089 84 L CA 2.027 56.873 54.840 0.010 0.000 0.757 84 L CB -0.859 41.194 42.059 -0.011 0.000 0.899 84 L HN 0.330 nan 8.230 nan 0.000 0.434 85 S N -3.107 112.574 115.700 -0.031 0.000 2.577 85 S HA 0.144 4.614 4.470 0.000 0.000 0.219 85 S C 1.098 175.628 174.600 -0.117 0.000 0.962 85 S CA 0.091 58.257 58.200 -0.057 0.000 0.921 85 S CB -0.130 63.041 63.200 -0.048 0.000 0.789 85 S HN 0.422 nan 8.310 nan 0.000 0.497 86 N N -0.565 118.023 118.700 -0.186 0.000 2.168 86 N HA 0.324 5.064 4.740 0.000 0.000 0.216 86 N C -1.162 173.939 175.510 -0.682 0.000 1.259 86 N CA 0.028 52.808 53.050 -0.450 0.000 0.902 86 N CB 0.749 38.866 38.487 -0.618 0.000 1.079 86 N HN 0.330 nan 8.380 nan 0.000 0.507 87 Y N -0.351 119.935 120.300 -0.024 0.000 2.588 87 Y HA 0.318 4.868 4.550 0.000 0.000 0.343 87 Y C -0.886 174.989 175.900 -0.041 0.000 1.065 87 Y CA -1.646 56.434 58.100 -0.033 0.000 1.038 87 Y CB 1.028 39.465 38.460 -0.040 0.000 1.297 87 Y HN -0.206 nan 8.280 nan 0.000 0.467 88 D N 1.352 121.832 120.400 0.135 0.000 2.365 88 D HA 0.162 4.802 4.640 0.000 0.000 0.237 88 D C 0.557 176.861 176.300 0.008 0.000 1.190 88 D CA -0.083 53.943 54.000 0.043 0.000 0.867 88 D CB 1.315 42.126 40.800 0.018 0.000 1.050 88 D HN 0.454 nan 8.370 nan 0.000 0.491 89 V N 2.129 122.048 119.914 0.008 0.000 3.602 89 V HA 0.010 4.130 4.120 0.000 0.000 0.289 89 V C 1.535 177.606 176.094 -0.039 0.000 1.265 89 V CA 0.686 62.973 62.300 -0.021 0.000 1.202 89 V CB -1.077 30.740 31.823 -0.009 0.000 1.012 89 V HN 0.473 nan 8.190 nan 0.000 0.431 90 S N 1.240 116.914 115.700 -0.043 0.000 2.474 90 S HA -0.153 4.317 4.470 0.000 0.000 0.235 90 S C 1.877 176.448 174.600 -0.049 0.000 0.997 90 S CA 1.273 59.455 58.200 -0.031 0.000 0.949 90 S CB -0.662 62.529 63.200 -0.014 0.000 0.766 90 S HN 0.959 nan 8.310 nan 0.000 0.517 91 S N 0.592 116.224 115.700 -0.114 0.000 2.528 91 S HA 0.187 4.657 4.470 0.000 0.000 0.219 91 S C 0.528 175.092 174.600 -0.061 0.000 0.985 91 S CA -0.209 57.914 58.200 -0.130 0.000 0.914 91 S CB -0.483 62.504 63.200 -0.356 0.000 0.776 91 S HN 0.301 nan 8.310 nan 0.000 0.526 92 V N 3.429 123.312 119.914 -0.052 0.000 2.352 92 V HA 0.232 4.352 4.120 0.000 0.000 0.253 92 V C 1.203 177.295 176.094 -0.003 0.000 1.083 92 V CA -0.132 62.153 62.300 -0.024 0.000 0.993 92 V CB -0.469 31.334 31.823 -0.035 0.000 1.111 92 V HN 0.440 nan 8.190 nan 0.000 0.490 93 I N 3.157 123.733 120.570 0.009 0.000 2.193 93 I HA 0.111 4.281 4.170 0.000 0.000 0.240 93 I C 1.208 177.351 176.117 0.043 0.000 1.084 93 I CA 1.478 62.792 61.300 0.023 0.000 1.365 93 I CB 0.061 38.071 38.000 0.018 0.000 1.064 93 I HN 0.689 nan 8.210 nan 0.000 0.410 94 A N -0.454 122.407 122.820 0.069 0.000 2.610 94 A HA 0.445 4.765 4.320 0.000 0.000 0.291 94 A C -1.363 176.357 177.584 0.226 0.000 1.086 94 A CA -0.492 51.619 52.037 0.123 0.000 0.677 94 A CB 0.712 19.777 19.000 0.108 0.000 1.278 94 A HN 0.133 nan 8.150 nan 0.000 0.414 95 F N 2.221 122.206 119.950 0.058 0.000 2.404 95 F HA 0.368 4.895 4.527 0.000 0.000 0.359 95 F C 0.482 176.344 175.800 0.104 0.000 1.134 95 F CA -0.572 57.480 58.000 0.087 0.000 1.160 95 F CB 0.375 39.394 39.000 0.032 0.000 1.186 95 F HN 0.724 nan 8.300 nan 0.000 0.526 96 F N 4.337 124.496 119.950 0.348 0.000 2.039 96 F HA 0.226 4.753 4.527 0.000 0.000 0.294 96 F C 1.320 177.124 175.800 0.006 0.000 1.130 96 F CA 1.735 59.797 58.000 0.105 0.000 1.189 96 F CB -0.283 38.755 39.000 0.063 0.000 0.983 96 F HN 0.436 nan 8.300 nan 0.000 0.471 97 G N -1.108 107.810 108.800 0.196 0.000 2.441 97 G HA2 0.462 4.422 3.960 0.000 0.000 0.294 97 G HA3 0.462 4.422 3.960 0.000 0.000 0.294 97 G C -1.940 173.008 174.900 0.080 0.000 1.393 97 G CA -0.775 44.294 45.100 -0.051 0.000 0.796 97 G HN 0.009 nan 8.290 nan 0.000 0.494 98 I N 0.655 121.221 120.570 -0.006 0.000 2.447 98 I HA 0.391 4.561 4.170 0.000 0.000 0.287 98 I C 0.919 177.074 176.117 0.064 0.000 1.023 98 I CA -0.680 60.679 61.300 0.099 0.000 1.083 98 I CB 2.458 40.474 38.000 0.026 0.000 1.245 98 I HN 0.697 nan 8.210 nan 0.000 0.434 99 K N 3.583 124.041 120.400 0.096 0.000 2.168 99 K HA 0.059 4.379 4.320 0.000 0.000 0.201 99 K C 0.184 176.801 176.600 0.029 0.000 1.049 99 K CA 0.776 57.098 56.287 0.059 0.000 0.974 99 K CB 0.508 33.051 32.500 0.071 0.000 0.792 99 K HN 0.706 nan 8.250 nan 0.000 0.463 100 D N 0.170 120.585 120.400 0.026 0.000 2.964 100 D HA 0.195 4.835 4.640 0.000 0.000 0.234 100 D C -1.630 174.637 176.300 -0.056 0.000 1.223 100 D CA -0.513 53.477 54.000 -0.017 0.000 0.889 100 D CB 2.269 43.062 40.800 -0.013 0.000 1.609 100 D HN -0.131 nan 8.370 nan 0.000 0.523 101 V N 4.098 123.930 119.914 -0.137 0.000 2.577 101 V HA 0.541 4.661 4.120 0.000 0.000 0.303 101 V C -0.163 175.670 176.094 -0.435 0.000 1.042 101 V CA -0.736 61.388 62.300 -0.294 0.000 0.872 101 V CB 1.914 33.520 31.823 -0.362 0.000 0.998 101 V HN 0.457 nan 8.190 nan 0.000 0.423 102 R N 3.802 124.037 120.500 -0.442 0.000 2.439 102 R HA 0.546 4.886 4.340 0.000 0.000 0.310 102 R C -1.470 174.582 176.300 -0.414 0.000 0.955 102 R CA -0.436 55.450 56.100 -0.356 0.000 0.853 102 R CB 1.993 32.207 30.300 -0.143 0.000 1.171 102 R HN 0.604 nan 8.270 nan 0.000 0.449 103 F N 4.498 124.445 119.950 -0.005 0.000 2.377 103 F HA 0.184 4.711 4.527 0.000 0.000 0.360 103 F C 1.391 177.194 175.800 0.006 0.000 1.147 103 F CA -0.431 57.560 58.000 -0.015 0.000 1.170 103 F CB 0.590 39.572 39.000 -0.030 0.000 1.339 103 F HN 0.379 nan 8.300 nan 0.000 0.552 104 L N 1.308 122.606 121.223 0.124 0.000 2.071 104 L HA 0.150 4.490 4.340 0.000 0.000 0.201 104 L C 1.065 178.000 176.870 0.110 0.000 1.076 104 L CA 0.730 55.626 54.840 0.094 0.000 0.755 104 L CB -0.112 41.979 42.059 0.053 0.000 0.915 104 L HN 0.384 nan 8.230 nan 0.000 0.445 105 R N -0.019 120.538 120.500 0.097 0.000 2.807 105 R HA 0.419 4.759 4.340 0.000 0.000 0.276 105 R C -2.629 173.689 176.300 0.029 0.000 0.979 105 R CA -1.984 54.170 56.100 0.090 0.000 0.928 105 R CB 1.805 32.152 30.300 0.079 0.000 1.191 105 R HN -0.189 nan 8.270 nan 0.000 0.471 106 P HA 0.145 nan 4.420 nan 0.000 0.277 106 P C -1.027 176.037 177.300 -0.394 0.000 1.240 106 P CA -0.321 62.601 63.100 -0.296 0.000 0.798 106 P CB 1.260 32.681 31.700 -0.466 0.000 0.979 107 V N 3.435 123.089 119.914 -0.433 0.000 2.370 107 V HA 0.279 4.399 4.120 0.000 0.000 0.283 107 V C 0.163 176.021 176.094 -0.395 0.000 1.023 107 V CA -0.327 61.796 62.300 -0.295 0.000 0.857 107 V CB 0.222 31.945 31.823 -0.167 0.000 0.985 107 V HN 0.367 nan 8.190 nan 0.000 0.443 108 F N 3.372 123.321 119.950 -0.001 0.000 2.380 108 F HA 0.475 5.002 4.527 0.000 0.000 0.321 108 F C 1.533 177.342 175.800 0.014 0.000 1.103 108 F CA -0.706 57.301 58.000 0.012 0.000 1.067 108 F CB 0.814 39.835 39.000 0.035 0.000 1.265 108 F HN 0.322 nan 8.300 nan 0.000 0.517 109 I N 1.182 121.900 120.570 0.247 0.000 2.479 109 I HA -0.253 3.917 4.170 0.000 0.000 0.258 109 I C 1.943 178.125 176.117 0.109 0.000 1.165 109 I CA 1.726 63.115 61.300 0.147 0.000 1.422 109 I CB -0.541 37.548 38.000 0.148 0.000 1.087 109 I HN 0.779 nan 8.210 nan 0.000 0.441 110 G N -0.904 107.971 108.800 0.125 0.000 3.192 110 G HA2 0.037 3.997 3.960 0.000 0.000 0.239 110 G HA3 0.037 3.997 3.960 0.000 0.000 0.239 110 G C 0.030 174.976 174.900 0.077 0.000 1.084 110 G CA -0.276 44.872 45.100 0.081 0.000 0.784 110 G HN 0.151 nan 8.290 nan 0.000 0.540 111 D N 1.074 121.535 120.400 0.101 0.000 2.399 111 D HA 0.331 4.971 4.640 0.000 0.000 0.241 111 D C -0.044 176.283 176.300 0.045 0.000 1.133 111 D CA 0.755 54.804 54.000 0.083 0.000 0.890 111 D CB 1.237 42.097 40.800 0.100 0.000 1.201 111 D HN -0.138 nan 8.370 nan 0.000 0.432 112 T N 1.930 116.506 114.554 0.037 0.000 2.809 112 T HA 0.457 4.807 4.350 0.000 0.000 0.296 112 T C 0.393 175.104 174.700 0.017 0.000 1.015 112 T CA -0.668 61.446 62.100 0.022 0.000 0.954 112 T CB 0.070 68.951 68.868 0.021 0.000 0.950 112 T HN 0.248 nan 8.240 nan 0.000 0.450 113 I N 0.614 121.188 120.570 0.006 0.000 2.488 113 I HA 0.934 5.104 4.170 0.000 0.000 0.299 113 I C -0.278 175.839 176.117 0.001 0.000 0.984 113 I CA -1.143 60.158 61.300 0.002 0.000 1.250 113 I CB 1.348 39.341 38.000 -0.012 0.000 1.389 113 I HN 0.565 nan 8.210 nan 0.000 0.488 114 A N 4.314 127.136 122.820 0.004 0.000 2.398 114 A HA 0.882 5.202 4.320 0.000 0.000 0.301 114 A C -0.623 176.965 177.584 0.007 0.000 1.041 114 A CA -0.515 51.525 52.037 0.005 0.000 0.711 114 A CB 1.446 20.452 19.000 0.010 0.000 1.240 114 A HN 1.139 nan 8.150 nan 0.000 0.420 115 A N 1.403 124.226 122.820 0.006 0.000 2.356 115 A HA 0.929 5.249 4.320 0.000 0.000 0.323 115 A C 0.071 177.670 177.584 0.024 0.000 1.119 115 A CA 0.040 52.085 52.037 0.013 0.000 0.790 115 A CB 1.157 20.157 19.000 0.001 0.000 1.273 115 A HN 2.142 nan 8.150 nan 0.000 0.452 116 S N -0.099 115.625 115.700 0.041 0.000 2.549 116 S HA 0.850 5.321 4.470 0.000 0.000 0.280 116 S C -0.614 174.038 174.600 0.087 0.000 1.109 116 S CA -0.094 58.138 58.200 0.053 0.000 0.905 116 S CB 1.695 64.921 63.200 0.044 0.000 1.081 116 S HN 2.097 nan 8.310 nan 0.000 0.477 117 A N 1.285 124.170 122.820 0.107 0.000 2.371 117 A HA 0.836 5.156 4.320 0.000 0.000 0.311 117 A C -0.648 177.028 177.584 0.153 0.000 1.068 117 A CA -0.619 51.517 52.037 0.165 0.000 0.744 117 A CB 1.471 20.596 19.000 0.208 0.000 1.239 117 A HN 0.926 nan 8.150 nan 0.000 0.435 118 E N 1.965 122.242 120.200 0.129 0.000 2.256 118 E HA 0.518 4.868 4.350 0.000 0.000 0.268 118 E C -1.393 175.187 176.600 -0.033 0.000 0.877 118 E CA -0.635 55.800 56.400 0.058 0.000 0.757 118 E CB 1.922 31.633 29.700 0.018 0.000 1.183 118 E HN 0.437 nan 8.360 nan 0.000 0.418 119 V N 5.047 124.882 119.914 -0.131 0.000 2.479 119 V HA 0.020 4.140 4.120 0.000 0.000 0.281 119 V C 1.099 177.049 176.094 -0.240 0.000 1.031 119 V CA 0.307 62.384 62.300 -0.371 0.000 1.038 119 V CB 0.803 32.402 31.823 -0.373 0.000 0.981 119 V HN 0.677 nan 8.190 nan 0.000 0.478 120 V N 1.309 121.072 119.914 -0.252 0.000 3.548 120 V HA 0.507 4.627 4.120 0.000 0.000 0.279 120 V C 0.281 176.289 176.094 -0.143 0.000 1.446 120 V CA 0.322 62.529 62.300 -0.154 0.000 1.023 120 V CB 0.192 31.951 31.823 -0.106 0.000 0.820 120 V HN 0.836 nan 8.190 nan 0.000 0.438 121 E N 0.493 120.582 120.200 -0.185 0.000 2.375 121 E HA 0.571 4.921 4.350 0.000 0.000 0.280 121 E C -1.767 174.761 176.600 -0.121 0.000 0.972 121 E CA -0.762 55.563 56.400 -0.126 0.000 0.782 121 E CB 2.312 31.962 29.700 -0.083 0.000 1.229 121 E HN 0.379 nan 8.360 nan 0.000 0.439 122 K N 2.429 122.799 120.400 -0.049 0.000 2.501 122 K HA 0.408 4.728 4.320 0.000 0.000 0.252 122 K C -1.319 175.381 176.600 0.167 0.000 0.934 122 K CA -0.763 55.568 56.287 0.073 0.000 0.797 122 K CB 2.378 34.827 32.500 -0.086 0.000 1.270 122 K HN 0.408 nan 8.250 nan 0.000 0.431 123 Q N 1.395 121.357 119.800 0.269 0.000 2.315 123 Q HA 0.189 4.529 4.340 0.000 0.000 0.273 123 Q C -1.591 174.450 176.000 0.069 0.000 1.053 123 Q CA -0.995 54.894 55.803 0.143 0.000 0.817 123 Q CB 2.639 31.395 28.738 0.030 0.000 1.326 123 Q HN 0.548 nan 8.270 nan 0.000 0.423 124 D N 0.313 120.754 120.400 0.069 0.000 2.382 124 D HA 0.098 4.738 4.640 0.000 0.000 0.240 124 D C -0.643 175.627 176.300 -0.051 0.000 1.146 124 D CA 0.355 54.320 54.000 -0.059 0.000 0.897 124 D CB 0.602 41.417 40.800 0.025 0.000 1.197 124 D HN 0.427 nan 8.370 nan 0.000 0.432 125 F N 1.092 120.877 119.950 -0.276 0.000 2.495 125 F HA 0.215 4.742 4.527 0.000 0.000 0.272 125 F C -0.055 175.673 175.800 -0.120 0.000 0.919 125 F CA 0.371 58.249 58.000 -0.204 0.000 1.178 125 F CB 0.382 39.226 39.000 -0.260 0.000 1.030 125 F HN 0.541 nan 8.300 nan 0.000 0.777 126 D N -0.766 119.599 120.400 -0.058 0.000 2.825 126 D HA 0.064 4.704 4.640 0.000 0.000 0.327 126 D C 0.259 176.542 176.300 -0.029 0.000 1.277 126 D CA -0.047 53.892 54.000 -0.101 0.000 0.950 126 D CB 0.259 41.017 40.800 -0.070 0.000 1.438 126 D HN 0.106 nan 8.370 nan 0.000 0.526 127 E N 0.353 120.541 120.200 -0.020 0.000 2.409 127 E HA -0.118 4.232 4.350 0.000 0.000 0.198 127 E C 0.729 177.340 176.600 0.017 0.000 1.024 127 E CA 0.984 57.383 56.400 -0.002 0.000 0.861 127 E CB -0.138 29.559 29.700 -0.005 0.000 0.788 127 E HN 0.474 nan 8.360 nan 0.000 0.521 128 K N 0.399 120.819 120.400 0.033 0.000 2.373 128 K HA 0.150 4.470 4.320 0.000 0.000 0.200 128 K C 0.209 176.840 176.600 0.053 0.000 1.054 128 K CA 0.435 56.753 56.287 0.051 0.000 1.065 128 K CB 0.810 33.346 32.500 0.061 0.000 0.886 128 K HN 0.215 nan 8.250 nan 0.000 0.546 129 S N -1.043 114.668 115.700 0.018 0.000 2.611 129 S HA 0.679 5.149 4.470 0.000 0.000 0.268 129 S C -0.639 173.776 174.600 -0.308 0.000 1.156 129 S CA -0.850 57.302 58.200 -0.080 0.000 0.817 129 S CB 1.860 65.041 63.200 -0.032 0.000 1.122 129 S HN 0.091 nan 8.310 nan 0.000 0.466 130 G N -0.220 108.128 108.800 -0.755 0.000 2.672 130 G HA2 0.720 4.680 3.960 0.000 0.000 0.292 130 G HA3 0.720 4.680 3.960 0.000 0.000 0.292 130 G C -0.768 173.622 174.900 -0.850 0.000 1.375 130 G CA -0.332 43.970 45.100 -1.329 0.000 0.890 130 G HN 1.796 nan 8.290 nan 0.000 0.476 131 V N -1.096 118.494 119.914 -0.541 0.000 2.427 131 V HA 0.810 4.930 4.120 0.000 0.000 0.286 131 V C -0.318 175.773 176.094 -0.006 0.000 1.034 131 V CA -0.902 61.201 62.300 -0.329 0.000 0.893 131 V CB 1.201 32.673 31.823 -0.585 0.000 0.982 131 V HN 0.522 nan 8.190 nan 0.000 0.452 132 V N 3.921 123.855 119.914 0.033 0.000 2.459 132 V HA 0.539 4.659 4.120 0.000 0.000 0.295 132 V C 0.446 176.444 176.094 -0.160 0.000 1.029 132 V CA -0.093 62.177 62.300 -0.049 0.000 0.874 132 V CB 1.870 33.639 31.823 -0.091 0.000 0.985 132 V HN 1.077 nan 8.190 nan 0.000 0.438 133 T N 4.552 118.935 114.554 -0.285 0.000 2.797 133 T HA 0.661 5.012 4.350 0.000 0.000 0.279 133 T C -1.077 173.344 174.700 -0.465 0.000 0.991 133 T CA -0.159 61.804 62.100 -0.229 0.000 0.979 133 T CB 0.702 69.501 68.868 -0.116 0.000 0.943 133 T HN 0.428 nan 8.240 nan 0.000 0.444 134 Y N 1.327 121.345 120.300 -0.470 0.000 2.468 134 Y HA 0.535 5.085 4.550 0.000 0.000 0.342 134 Y C 0.428 176.098 175.900 -0.384 0.000 1.021 134 Y CA -1.215 56.561 58.100 -0.541 0.000 1.079 134 Y CB 1.462 39.323 38.460 -0.998 0.000 1.226 134 Y HN 0.387 nan 8.280 nan 0.000 0.460 135 K N 2.909 123.289 120.400 -0.033 0.000 2.240 135 K HA 0.503 4.823 4.320 0.000 0.000 0.271 135 K C -1.680 174.985 176.600 0.108 0.000 1.018 135 K CA -0.747 55.557 56.287 0.029 0.000 0.874 135 K CB 0.792 33.296 32.500 0.008 0.000 1.098 135 K HN 0.640 nan 8.250 nan 0.000 0.458 136 L N 3.671 124.998 121.223 0.174 0.000 2.295 136 L HA 0.392 4.732 4.340 0.000 0.000 0.285 136 L C -1.050 175.876 176.870 0.094 0.000 1.035 136 L CA 0.245 55.201 54.840 0.194 0.000 0.806 136 L CB 1.386 43.606 42.059 0.269 0.000 1.214 136 L HN 0.690 nan 8.230 nan 0.000 0.426 137 E N 3.535 123.777 120.200 0.071 0.000 2.246 137 E HA 0.541 4.891 4.350 0.000 0.000 0.266 137 E C -1.622 174.997 176.600 0.031 0.000 0.880 137 E CA -0.689 55.735 56.400 0.040 0.000 0.762 137 E CB 2.341 32.062 29.700 0.035 0.000 1.180 137 E HN 0.415 nan 8.360 nan 0.000 0.416 138 V N 3.812 123.738 119.914 0.021 0.000 2.409 138 V HA 0.398 4.518 4.120 0.000 0.000 0.291 138 V C -0.334 175.770 176.094 0.017 0.000 1.020 138 V CA -0.784 61.525 62.300 0.015 0.000 0.848 138 V CB 1.496 33.323 31.823 0.008 0.000 0.990 138 V HN 0.541 nan 8.190 nan 0.000 0.430 139 K N 3.256 123.667 120.400 0.018 0.000 2.259 139 K HA 0.536 4.856 4.320 0.000 0.000 0.249 139 K C -0.437 176.177 176.600 0.022 0.000 0.942 139 K CA -0.811 55.489 56.287 0.022 0.000 0.816 139 K CB 2.101 34.615 32.500 0.023 0.000 1.155 139 K HN 0.839 nan 8.250 nan 0.000 0.428 140 N N 0.466 119.185 118.700 0.030 0.000 2.476 140 N HA -0.072 4.668 4.740 0.000 0.000 0.287 140 N C 0.943 176.475 175.510 0.036 0.000 1.262 140 N CA -0.401 52.670 53.050 0.035 0.000 0.980 140 N CB 0.258 38.776 38.487 0.052 0.000 1.163 140 N HN 0.506 nan 8.380 nan 0.000 0.592 141 Q N -0.031 119.793 119.800 0.039 0.000 2.248 141 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 141 Q C 0.226 176.247 176.000 0.034 0.000 0.984 141 Q CA 1.580 57.403 55.803 0.034 0.000 0.875 141 Q CB -0.497 28.263 28.738 0.036 0.000 0.910 141 Q HN 0.873 nan 8.270 nan 0.000 0.433 142 R N -0.431 120.093 120.500 0.040 0.000 2.702 142 R HA 0.470 4.810 4.340 0.000 0.000 0.314 142 R C 0.826 177.147 176.300 0.035 0.000 1.152 142 R CA 0.221 56.343 56.100 0.037 0.000 1.097 142 R CB -0.144 30.181 30.300 0.041 0.000 1.343 142 R HN 0.234 nan 8.270 nan 0.000 0.575 143 G N 0.756 109.574 108.800 0.031 0.000 2.257 143 G HA2 -0.377 3.583 3.960 0.000 0.000 0.267 143 G HA3 -0.377 3.583 3.960 0.000 0.000 0.267 143 G C -0.105 174.814 174.900 0.032 0.000 0.984 143 G CA 0.522 45.639 45.100 0.028 0.000 0.626 143 G HN 0.580 nan 8.290 nan 0.000 0.540 144 E N -0.184 120.039 120.200 0.039 0.000 2.413 144 E HA 0.379 4.729 4.350 0.000 0.000 0.263 144 E C 0.097 176.720 176.600 0.038 0.000 1.015 144 E CA -0.535 55.891 56.400 0.043 0.000 0.916 144 E CB 1.048 30.782 29.700 0.057 0.000 0.947 144 E HN 0.209 nan 8.360 nan 0.000 0.440 145 L N 4.724 125.968 121.223 0.036 0.000 2.295 145 L HA 0.016 4.356 4.340 0.000 0.000 0.288 145 L C 0.621 177.513 176.870 0.036 0.000 1.079 145 L CA 0.180 55.038 54.840 0.031 0.000 0.830 145 L CB 1.041 43.115 42.059 0.026 0.000 1.200 145 L HN 0.571 nan 8.230 nan 0.000 0.438 146 V N 3.554 123.488 119.914 0.033 0.000 2.825 146 V HA 0.280 4.400 4.120 0.000 0.000 0.246 146 V C 0.421 176.544 176.094 0.049 0.000 1.068 146 V CA 0.507 62.831 62.300 0.040 0.000 1.088 146 V CB -0.151 31.687 31.823 0.024 0.000 0.733 146 V HN 0.582 nan 8.190 nan 0.000 0.468 147 L N -0.671 120.568 121.223 0.027 0.000 2.466 147 L HA 0.779 5.119 4.340 0.000 0.000 0.258 147 L C -0.981 175.873 176.870 -0.027 0.000 0.973 147 L CA -0.021 54.818 54.840 -0.002 0.000 0.826 147 L CB 2.348 44.422 42.059 0.025 0.000 1.372 147 L HN 0.128 nan 8.230 nan 0.000 0.409 148 T N 2.419 116.929 114.554 -0.075 0.000 2.916 148 T HA 0.917 5.267 4.350 0.000 0.000 0.305 148 T C -1.412 173.248 174.700 -0.066 0.000 1.119 148 T CA 0.184 62.258 62.100 -0.043 0.000 1.008 148 T CB 1.643 70.493 68.868 -0.029 0.000 1.129 148 T HN 1.024 nan 8.240 nan 0.000 0.480 149 A N 2.840 125.663 122.820 0.005 0.000 2.610 149 A HA 0.821 5.141 4.320 0.000 0.000 0.291 149 A C -2.315 175.342 177.584 0.121 0.000 1.086 149 A CA -0.612 51.447 52.037 0.037 0.000 0.677 149 A CB 1.524 20.550 19.000 0.043 0.000 1.278 149 A HN 0.699 nan 8.150 nan 0.000 0.414 150 L N 1.686 122.990 121.223 0.135 0.000 2.376 150 L HA 0.735 5.075 4.340 0.000 0.000 0.275 150 L C -1.031 175.990 176.870 0.252 0.000 0.987 150 L CA -0.299 54.624 54.840 0.137 0.000 0.828 150 L CB 1.177 43.276 42.059 0.066 0.000 1.249 150 L HN 0.774 nan 8.230 nan 0.000 0.409 151 Y N 1.465 121.875 120.300 0.183 0.000 2.581 151 Y HA 0.915 5.465 4.550 0.000 0.000 0.345 151 Y C -0.654 175.448 175.900 0.337 0.000 1.036 151 Y CA -1.142 57.125 58.100 0.278 0.000 1.042 151 Y CB 1.890 40.553 38.460 0.339 0.000 1.289 151 Y HN 0.517 nan 8.280 nan 0.000 0.471 152 S N 1.198 117.202 115.700 0.507 0.000 2.549 152 S HA 0.958 5.428 4.470 0.000 0.000 0.280 152 S C -1.166 173.712 174.600 0.464 0.000 1.109 152 S CA -0.454 57.962 58.200 0.359 0.000 0.905 152 S CB 1.635 64.956 63.200 0.202 0.000 1.081 152 S HN 1.461 nan 8.310 nan 0.000 0.477 153 A N 1.935 124.951 122.820 0.326 0.000 2.374 153 A HA 0.789 5.109 4.320 0.000 0.000 0.317 153 A C -0.954 176.683 177.584 0.088 0.000 1.094 153 A CA -0.862 51.322 52.037 0.245 0.000 0.765 153 A CB 1.292 20.398 19.000 0.177 0.000 1.268 153 A HN 1.081 nan 8.150 nan 0.000 0.438 154 L N 3.866 125.112 121.223 0.039 0.000 2.257 154 L HA 0.681 5.021 4.340 0.000 0.000 0.290 154 L C -0.608 176.231 176.870 -0.052 0.000 1.044 154 L CA -0.618 54.143 54.840 -0.131 0.000 0.810 154 L CB 0.256 42.205 42.059 -0.184 0.000 1.193 154 L HN 0.698 nan 8.230 nan 0.000 0.425 155 I N 1.667 122.212 120.570 -0.043 0.000 2.569 155 I HA 0.544 4.714 4.170 0.000 0.000 0.296 155 I C -0.316 175.827 176.117 0.042 0.000 1.028 155 I CA -1.097 60.218 61.300 0.025 0.000 1.082 155 I CB 1.724 39.778 38.000 0.090 0.000 1.264 155 I HN 0.611 nan 8.210 nan 0.000 0.429 156 R N 4.177 124.720 120.500 0.072 0.000 2.679 156 R HA 0.218 4.558 4.340 0.000 0.000 0.268 156 R C -0.520 175.975 176.300 0.326 0.000 1.044 156 R CA 0.221 56.416 56.100 0.159 0.000 1.105 156 R CB 0.645 31.050 30.300 0.175 0.000 0.989 156 R HN 0.665 nan 8.270 nan 0.000 0.447 157 K N 1.741 122.305 120.400 0.274 0.000 2.098 157 K HA 0.177 4.497 4.320 0.000 0.000 0.261 157 K C -0.392 176.269 176.600 0.102 0.000 0.987 157 K CA -0.586 55.859 56.287 0.263 0.000 0.916 157 K CB 1.381 33.975 32.500 0.156 0.000 1.039 157 K HN 0.606 nan 8.250 nan 0.000 0.455 158 T N 3.943 118.393 114.554 -0.173 0.000 2.933 158 T HA 0.038 4.388 4.350 0.000 0.000 0.306 158 T C -1.896 172.570 174.700 -0.390 0.000 1.045 158 T CA -0.894 60.765 62.100 -0.735 0.000 1.143 158 T CB 0.017 68.602 68.868 -0.472 0.000 1.003 158 T HN 0.364 nan 8.240 nan 0.000 0.540 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 62.993 63.100 -0.178 0.000 0.800 159 P CB 0.000 31.621 31.700 -0.132 0.000 0.726