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 1aqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATWTcINQQL XXXXXXXEDK RLLYSQAKAE SNSHHAPLSD GKTGSSYPHW DATA SEQUENCE FTNGYDGNGK LIKGRTPIKF GKADcDRPPK HSQNGMGKDD HYLLEFPTFP DATA SEQUENCE DGHDYKFDSK KPKENPGPAR VIYTYPNKVF cGIVAHQRGN QGDLRLcSH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.737 177.584 0.256 0.000 1.274 1 A CA 0.000 52.141 52.037 0.174 0.000 0.836 1 A CB 0.000 19.156 19.000 0.260 0.000 0.831 2 T N 2.281 116.954 114.554 0.199 0.000 2.771 2 T HA 0.578 4.928 4.350 -0.000 0.000 0.281 2 T C -0.869 174.008 174.700 0.294 0.000 0.982 2 T CA 0.149 62.405 62.100 0.260 0.000 0.978 2 T CB 0.360 69.316 68.868 0.147 0.000 0.930 2 T HN 0.494 nan 8.240 nan 0.000 0.447 3 W N 1.917 123.331 121.300 0.190 0.000 2.496 3 W HA 0.526 5.186 4.660 -0.000 0.000 0.327 3 W C 0.249 176.908 176.519 0.234 0.000 1.086 3 W CA -0.543 56.931 57.345 0.214 0.000 1.222 3 W CB 1.044 30.602 29.460 0.163 0.000 1.304 3 W HN 0.403 nan 8.180 nan 0.000 0.547 4 T N 2.866 117.652 114.554 0.386 0.000 2.807 4 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 4 T C -0.757 174.112 174.700 0.282 0.000 0.993 4 T CA -0.430 61.841 62.100 0.285 0.000 0.970 4 T CB 0.715 69.679 68.868 0.161 0.000 0.950 4 T HN 0.332 nan 8.240 nan 0.000 0.441 5 c N 3.593 122.367 118.600 0.290 0.000 2.614 5 c HA 0.691 5.261 4.570 -0.000 0.000 0.320 5 c C -0.432 173.756 174.090 0.165 0.000 1.200 5 c CA -0.986 55.476 56.329 0.221 0.000 1.700 5 c CB 0.862 43.523 42.510 0.251 0.000 2.275 5 c HN 0.707 nan 8.230 nan 0.000 0.492 6 I N 3.403 124.043 120.570 0.115 0.000 2.436 6 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 6 I C -0.393 175.773 176.117 0.082 0.000 1.010 6 I CA 0.144 61.498 61.300 0.090 0.000 1.098 6 I CB 1.365 39.406 38.000 0.068 0.000 1.266 6 I HN 0.754 nan 8.210 nan 0.000 0.434 7 N N 5.705 124.454 118.700 0.082 0.000 2.260 7 N HA 0.294 5.034 4.740 -0.000 0.000 0.293 7 N C -1.218 174.330 175.510 0.065 0.000 1.058 7 N CA -0.475 52.622 53.050 0.078 0.000 0.824 7 N CB 2.481 41.025 38.487 0.095 0.000 1.551 7 N HN 0.547 nan 8.380 nan 0.000 0.475 8 Q N 1.933 121.767 119.800 0.057 0.000 2.261 8 Q HA 0.292 4.632 4.340 -0.000 0.000 0.252 8 Q C -0.689 175.337 176.000 0.044 0.000 0.915 8 Q CA -0.138 55.692 55.803 0.045 0.000 0.915 8 Q CB 1.916 30.677 28.738 0.037 0.000 1.204 8 Q HN 0.509 nan 8.270 nan 0.000 0.421 9 Q N 1.211 121.034 119.800 0.039 0.000 2.451 9 Q HA 0.429 4.769 4.340 -0.000 0.000 0.281 9 Q C -0.987 175.030 176.000 0.029 0.000 1.099 9 Q CA -0.950 54.875 55.803 0.037 0.000 0.806 9 Q CB 1.975 30.738 28.738 0.043 0.000 1.419 9 Q HN 0.405 nan 8.270 nan 0.000 0.427 19 D N 2.403 122.820 120.400 0.029 0.000 2.383 19 D HA 0.118 4.758 4.640 -0.000 0.000 0.252 19 D C -0.565 175.757 176.300 0.038 0.000 1.166 19 D CA 0.376 54.397 54.000 0.035 0.000 0.879 19 D CB 1.433 42.253 40.800 0.033 0.000 1.164 19 D HN 0.243 nan 8.370 nan 0.000 0.462 20 K N 2.069 122.497 120.400 0.046 0.000 2.292 20 K HA 0.259 4.579 4.320 -0.000 0.000 0.257 20 K C -0.539 176.097 176.600 0.059 0.000 0.940 20 K CA -0.815 55.502 56.287 0.049 0.000 0.811 20 K CB 1.703 34.235 32.500 0.054 0.000 1.120 20 K HN 0.228 nan 8.250 nan 0.000 0.428 21 R N 5.296 125.827 120.500 0.052 0.000 2.294 21 R HA 0.410 4.750 4.340 -0.000 0.000 0.319 21 R C -1.278 175.054 176.300 0.053 0.000 0.984 21 R CA -0.461 55.675 56.100 0.061 0.000 0.861 21 R CB 0.464 30.793 30.300 0.048 0.000 1.104 21 R HN 0.572 nan 8.270 nan 0.000 0.451 22 L N 5.294 126.567 121.223 0.083 0.000 2.385 22 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 22 L C -1.054 175.804 176.870 -0.019 0.000 0.990 22 L CA -1.136 53.708 54.840 0.007 0.000 0.821 22 L CB 1.941 44.049 42.059 0.082 0.000 1.279 22 L HN 0.386 nan 8.230 nan 0.000 0.412 23 L N 3.026 124.127 121.223 -0.204 0.000 2.329 23 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 23 L C -0.817 175.809 176.870 -0.407 0.000 1.014 23 L CA -0.646 54.123 54.840 -0.118 0.000 0.814 23 L CB 1.003 43.050 42.059 -0.022 0.000 1.257 23 L HN 0.402 nan 8.230 nan 0.000 0.424 24 Y N -0.295 120.085 120.300 0.133 0.000 2.442 24 Y HA 0.435 4.985 4.550 -0.000 0.000 0.344 24 Y C 0.471 176.456 175.900 0.141 0.000 0.976 24 Y CA -0.725 57.436 58.100 0.102 0.000 1.040 24 Y CB 2.226 40.708 38.460 0.037 0.000 1.228 24 Y HN 0.563 nan 8.280 nan 0.000 0.451 25 S N 1.954 117.778 115.700 0.207 0.000 2.513 25 S HA 0.082 4.552 4.470 -0.000 0.000 0.276 25 S C 0.969 175.636 174.600 0.112 0.000 1.254 25 S CA -0.456 57.839 58.200 0.158 0.000 1.053 25 S CB 1.217 64.469 63.200 0.088 0.000 0.958 25 S HN 0.920 nan 8.310 nan 0.000 0.491 26 Q N 4.209 124.092 119.800 0.139 0.000 2.124 26 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 26 Q C 2.031 177.906 176.000 -0.210 0.000 0.977 26 Q CA 1.584 57.355 55.803 -0.053 0.000 0.850 26 Q CB -0.385 28.431 28.738 0.130 0.000 0.901 26 Q HN 0.963 nan 8.270 nan 0.000 0.429 27 A N 1.040 123.803 122.820 -0.094 0.000 1.902 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 27 A C 1.923 179.451 177.584 -0.094 0.000 1.181 27 A CA 1.601 53.576 52.037 -0.103 0.000 0.623 27 A CB -0.311 18.666 19.000 -0.038 0.000 0.818 27 A HN 0.312 nan 8.150 nan 0.000 0.443 28 K N -0.352 120.021 120.400 -0.045 0.000 2.057 28 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 28 K C 2.319 178.891 176.600 -0.047 0.000 1.050 28 K CA 1.083 57.360 56.287 -0.016 0.000 0.935 28 K CB -0.304 32.219 32.500 0.038 0.000 0.715 28 K HN 0.433 nan 8.250 nan 0.000 0.439 29 A N 1.677 124.444 122.820 -0.089 0.000 1.898 29 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 29 A C 1.901 179.357 177.584 -0.214 0.000 1.181 29 A CA 1.409 53.373 52.037 -0.122 0.000 0.620 29 A CB -0.342 18.567 19.000 -0.151 0.000 0.819 29 A HN 0.272 nan 8.150 nan 0.000 0.442 30 E N -0.559 119.429 120.200 -0.353 0.000 2.110 30 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 30 E C 2.234 178.567 176.600 -0.446 0.000 0.988 30 E CA 1.137 57.258 56.400 -0.464 0.000 0.804 30 E CB -0.154 29.256 29.700 -0.484 0.000 0.745 30 E HN 0.595 nan 8.360 nan 0.000 0.458 31 S N 0.619 116.201 115.700 -0.196 0.000 2.383 31 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 31 S C 1.592 176.143 174.600 -0.081 0.000 1.026 31 S CA 1.450 59.609 58.200 -0.067 0.000 0.981 31 S CB -0.229 62.955 63.200 -0.028 0.000 0.818 31 S HN 0.256 nan 8.310 nan 0.000 0.472 32 N N 0.904 119.556 118.700 -0.081 0.000 2.084 32 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 32 N C 2.083 177.466 175.510 -0.210 0.000 1.030 32 N CA 1.629 54.679 53.050 0.001 0.000 0.849 32 N CB -0.247 38.307 38.487 0.112 0.000 1.012 32 N HN 0.596 nan 8.380 nan 0.000 0.423 33 S N 0.481 115.916 115.700 -0.441 0.000 2.399 33 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 33 S C 1.584 175.755 174.600 -0.715 0.000 1.022 33 S CA 0.928 58.586 58.200 -0.904 0.000 0.983 33 S CB -0.522 61.913 63.200 -1.275 0.000 0.803 33 S HN 0.359 nan 8.310 nan 0.000 0.480 34 H N 0.274 119.149 119.070 -0.324 0.000 2.423 34 H HA 0.046 4.602 4.556 -0.000 0.000 0.297 34 H C 2.042 177.314 175.328 -0.093 0.000 1.075 34 H CA 1.696 57.632 56.048 -0.186 0.000 1.342 34 H CB -0.672 29.029 29.762 -0.102 0.000 1.395 34 H HN 0.565 nan 8.280 nan 0.000 0.530 35 H N 0.400 119.415 119.070 -0.091 0.000 2.535 35 H HA 0.341 4.897 4.556 -0.000 0.000 0.273 35 H C 0.439 175.680 175.328 -0.144 0.000 0.983 35 H CA 0.459 56.474 56.048 -0.055 0.000 1.238 35 H CB 0.024 29.798 29.762 0.021 0.000 1.412 35 H HN 0.274 nan 8.280 nan 0.000 0.562 36 A N 1.960 124.565 122.820 -0.358 0.000 2.425 36 A HA 0.318 4.638 4.320 -0.000 0.000 0.249 36 A C -2.053 175.274 177.584 -0.430 0.000 1.084 36 A CA -1.162 50.489 52.037 -0.644 0.000 0.781 36 A CB 0.029 18.311 19.000 -1.197 0.000 1.019 36 A HN 0.222 nan 8.150 nan 0.000 0.490 37 P HA 0.165 nan 4.420 nan 0.000 0.274 37 P C -0.681 176.562 177.300 -0.095 0.000 1.237 37 P CA -0.194 62.721 63.100 -0.308 0.000 0.793 37 P CB 0.659 32.090 31.700 -0.448 0.000 0.977 38 L N 1.506 122.735 121.223 0.010 0.000 2.389 38 L HA 0.253 4.593 4.340 -0.000 0.000 0.265 38 L C 0.676 177.663 176.870 0.195 0.000 1.167 38 L CA 0.219 55.155 54.840 0.160 0.000 1.045 38 L CB -0.209 41.940 42.059 0.150 0.000 1.351 38 L HN 0.446 nan 8.230 nan 0.000 0.419 39 S N 0.902 116.693 115.700 0.153 0.000 2.541 39 S HA 0.259 4.729 4.470 -0.000 0.000 0.271 39 S C -1.101 173.587 174.600 0.146 0.000 1.133 39 S CA -0.835 57.439 58.200 0.123 0.000 0.876 39 S CB 2.137 65.380 63.200 0.070 0.000 1.105 39 S HN 0.421 nan 8.310 nan 0.000 0.470 40 D N 2.685 123.157 120.400 0.119 0.000 2.524 40 D HA 0.469 5.109 4.640 -0.000 0.000 0.222 40 D C 1.223 177.608 176.300 0.141 0.000 1.142 40 D CA 0.925 55.016 54.000 0.152 0.000 0.973 40 D CB -0.254 40.602 40.800 0.094 0.000 1.025 40 D HN 1.176 nan 8.370 nan 0.000 0.519 41 G N 3.637 112.547 108.800 0.183 0.000 2.203 41 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 41 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 41 G C 0.458 175.431 174.900 0.123 0.000 1.012 41 G CA 0.212 45.406 45.100 0.157 0.000 0.749 41 G HN 0.525 nan 8.290 nan 0.000 0.512 42 K N 1.311 121.783 120.400 0.120 0.000 2.778 42 K HA 0.445 4.765 4.320 -0.000 0.000 0.238 42 K C 0.508 177.195 176.600 0.145 0.000 1.233 42 K CA 0.487 56.837 56.287 0.105 0.000 1.195 42 K CB 0.369 32.916 32.500 0.077 0.000 1.743 42 K HN 0.507 nan 8.250 nan 0.000 0.418 43 T N -4.867 109.799 114.554 0.187 0.000 2.843 43 T HA 0.331 4.681 4.350 -0.000 0.000 0.302 43 T C 1.197 176.038 174.700 0.234 0.000 1.232 43 T CA -0.783 61.484 62.100 0.278 0.000 1.009 43 T CB 1.520 70.656 68.868 0.446 0.000 1.254 43 T HN 0.128 nan 8.240 nan 0.000 0.504 44 G N 0.773 109.714 108.800 0.234 0.000 2.440 44 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 44 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 44 G C 1.608 176.615 174.900 0.178 0.000 1.154 44 G CA 1.302 46.499 45.100 0.162 0.000 0.767 44 G HN 1.200 nan 8.290 nan 0.000 0.552 45 S N -0.360 115.501 115.700 0.270 0.000 2.527 45 S HA 0.109 4.579 4.470 -0.000 0.000 0.222 45 S C 1.613 176.363 174.600 0.250 0.000 0.985 45 S CA 1.283 59.682 58.200 0.331 0.000 0.921 45 S CB -0.124 63.417 63.200 0.568 0.000 0.772 45 S HN 1.619 nan 8.310 nan 0.000 0.529 46 S N -1.807 114.007 115.700 0.190 0.000 2.659 46 S HA -0.185 4.285 4.470 -0.000 0.000 0.264 46 S C -0.261 174.354 174.600 0.026 0.000 1.310 46 S CA 0.409 58.630 58.200 0.034 0.000 1.262 46 S CB -2.659 60.463 63.200 -0.130 0.000 1.548 46 S HN 0.644 nan 8.310 nan 0.000 0.657 47 Y N 3.019 123.550 120.300 0.385 0.000 2.387 47 Y HA 0.751 5.301 4.550 -0.000 0.000 0.336 47 Y C -1.999 174.208 175.900 0.511 0.000 1.067 47 Y CA -1.999 56.337 58.100 0.393 0.000 1.114 47 Y CB 1.253 39.824 38.460 0.185 0.000 1.208 47 Y HN 0.073 nan 8.280 nan 0.000 0.458 48 P HA 0.209 nan 4.420 nan 0.000 0.276 48 P C -1.227 176.288 177.300 0.357 0.000 1.261 48 P CA -0.048 63.395 63.100 0.572 0.000 0.800 48 P CB 1.330 33.308 31.700 0.463 0.000 1.066 49 H N -3.150 116.076 119.070 0.261 0.000 3.008 49 H HA 0.417 4.973 4.556 -0.000 0.000 0.354 49 H C -1.300 174.163 175.328 0.226 0.000 1.252 49 H CA -1.083 55.069 56.048 0.173 0.000 1.117 49 H CB -0.246 29.541 29.762 0.041 0.000 1.857 49 H HN 0.351 nan 8.280 nan 0.000 0.547 50 W N 3.512 124.912 121.300 0.167 0.000 2.343 50 W HA 0.164 4.824 4.660 -0.000 0.000 0.337 50 W C -1.133 175.497 176.519 0.185 0.000 1.320 50 W CA -0.545 56.813 57.345 0.022 0.000 1.290 50 W CB -0.091 29.093 29.460 -0.460 0.000 1.206 50 W HN 0.509 nan 8.180 nan 0.000 0.565 51 F N 7.966 127.863 119.950 -0.088 0.000 2.375 51 F HA 0.241 4.768 4.527 -0.000 0.000 0.361 51 F C 1.548 177.044 175.800 -0.508 0.000 1.117 51 F CA -0.572 57.290 58.000 -0.230 0.000 1.037 51 F CB 0.786 39.732 39.000 -0.091 0.000 1.192 51 F HN 0.418 nan 8.300 nan 0.000 0.452 52 T N 1.037 114.888 114.554 -1.172 0.000 2.867 52 T HA -0.102 4.247 4.350 -0.000 0.000 0.268 52 T C 1.237 175.512 174.700 -0.709 0.000 1.057 52 T CA 1.300 62.685 62.100 -1.191 0.000 1.136 52 T CB -0.444 67.770 68.868 -1.090 0.000 0.874 52 T HN 0.715 nan 8.240 nan 0.000 0.466 53 N N 1.033 119.063 118.700 -1.117 0.000 2.714 53 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 53 N C 0.928 176.192 175.510 -0.410 0.000 1.117 53 N CA 1.579 54.168 53.050 -0.769 0.000 0.719 53 N CB -1.592 36.716 38.487 -0.299 0.000 1.081 53 N HN 1.249 nan 8.380 nan 0.000 0.557 54 G N -3.089 105.447 108.800 -0.440 0.000 2.157 54 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 54 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 54 G C -0.091 174.535 174.900 -0.458 0.000 0.979 54 G CA 0.469 45.317 45.100 -0.420 0.000 0.650 54 G HN 0.486 nan 8.290 nan 0.000 0.529 55 Y N 1.188 121.384 120.300 -0.173 0.000 2.534 55 Y HA 0.567 5.117 4.550 -0.000 0.000 0.329 55 Y C 0.696 176.592 175.900 -0.007 0.000 1.154 55 Y CA -0.431 57.642 58.100 -0.046 0.000 1.192 55 Y CB 1.056 39.543 38.460 0.045 0.000 1.275 55 Y HN 0.254 nan 8.280 nan 0.000 0.491 56 D N -0.728 119.833 120.400 0.268 0.000 2.466 56 D HA 0.190 4.830 4.640 -0.000 0.000 0.262 56 D C 1.227 177.768 176.300 0.402 0.000 1.177 56 D CA -0.557 53.611 54.000 0.279 0.000 1.035 56 D CB 0.766 41.660 40.800 0.156 0.000 1.105 56 D HN 0.676 nan 8.370 nan 0.000 0.551 57 G N -0.789 108.218 108.800 0.345 0.000 2.625 57 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 57 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 57 G C 0.910 175.824 174.900 0.023 0.000 1.132 57 G CA 0.049 45.211 45.100 0.103 0.000 0.782 57 G HN 0.480 nan 8.290 nan 0.000 0.538 58 N N 0.163 118.906 118.700 0.071 0.000 2.236 58 N HA 0.111 4.851 4.740 -0.000 0.000 0.196 58 N C 1.626 177.167 175.510 0.053 0.000 1.114 58 N CA 0.788 53.859 53.050 0.036 0.000 0.859 58 N CB 0.677 39.189 38.487 0.042 0.000 0.982 58 N HN 0.349 nan 8.380 nan 0.000 0.493 59 G N 0.951 109.807 108.800 0.093 0.000 2.157 59 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 59 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 59 G C -0.068 174.947 174.900 0.193 0.000 0.979 59 G CA -0.025 45.116 45.100 0.068 0.000 0.650 59 G HN 0.253 nan 8.290 nan 0.000 0.529 60 K N 0.377 120.915 120.400 0.230 0.000 2.183 60 K HA 0.613 4.933 4.320 -0.000 0.000 0.274 60 K C 0.622 177.375 176.600 0.255 0.000 1.009 60 K CA -0.686 55.730 56.287 0.214 0.000 0.888 60 K CB 1.571 34.140 32.500 0.116 0.000 1.078 60 K HN 0.143 nan 8.250 nan 0.000 0.459 61 L N 4.950 126.272 121.223 0.165 0.000 2.410 61 L HA 0.135 4.475 4.340 -0.000 0.000 0.273 61 L C -0.268 176.540 176.870 -0.104 0.000 1.144 61 L CA -0.263 54.493 54.840 -0.140 0.000 0.863 61 L CB 0.328 42.286 42.059 -0.168 0.000 1.140 61 L HN 0.566 nan 8.230 nan 0.000 0.463 62 I N 4.749 125.228 120.570 -0.152 0.000 2.634 62 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 62 I C 0.673 176.729 176.117 -0.101 0.000 1.124 62 I CA 0.021 61.262 61.300 -0.098 0.000 1.417 62 I CB 0.691 38.625 38.000 -0.111 0.000 1.396 62 I HN 0.588 nan 8.210 nan 0.000 0.571 63 K N 3.992 124.353 120.400 -0.066 0.000 2.447 63 K HA 0.217 4.536 4.320 -0.000 0.000 0.281 63 K C 0.972 177.532 176.600 -0.065 0.000 1.031 63 K CA 0.923 57.176 56.287 -0.058 0.000 1.019 63 K CB 0.161 32.639 32.500 -0.038 0.000 0.918 63 K HN 0.899 nan 8.250 nan 0.000 0.476 64 G N 3.515 112.275 108.800 -0.067 0.000 2.217 64 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 64 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 64 G C -0.066 174.784 174.900 -0.083 0.000 0.990 64 G CA -0.213 44.848 45.100 -0.064 0.000 0.627 64 G HN 0.597 nan 8.290 nan 0.000 0.522 65 R N 0.630 121.062 120.500 -0.113 0.000 2.457 65 R HA 0.608 4.948 4.340 -0.000 0.000 0.284 65 R C -0.757 175.445 176.300 -0.162 0.000 1.024 65 R CA -0.032 55.981 56.100 -0.145 0.000 1.025 65 R CB 1.171 31.359 30.300 -0.187 0.000 1.063 65 R HN 0.153 nan 8.270 nan 0.000 0.493 66 T N 4.252 118.715 114.554 -0.152 0.000 2.815 66 T HA 0.334 4.684 4.350 -0.000 0.000 0.289 66 T C -2.303 172.303 174.700 -0.157 0.000 1.000 66 T CA -1.377 60.639 62.100 -0.140 0.000 0.958 66 T CB 1.749 70.562 68.868 -0.091 0.000 0.944 66 T HN 0.293 nan 8.240 nan 0.000 0.442 67 P HA 0.332 nan 4.420 nan 0.000 0.272 67 P C -0.315 176.921 177.300 -0.107 0.000 1.223 67 P CA -0.573 62.445 63.100 -0.137 0.000 0.784 67 P CB 0.572 32.230 31.700 -0.069 0.000 0.923 68 I N 1.882 122.372 120.570 -0.133 0.000 2.441 68 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 68 I C 1.066 176.939 176.117 -0.406 0.000 1.049 68 I CA -0.250 60.874 61.300 -0.294 0.000 1.381 68 I CB 0.446 38.190 38.000 -0.427 0.000 1.409 68 I HN 0.165 nan 8.210 nan 0.000 0.523 69 K N 6.081 126.290 120.400 -0.319 0.000 2.234 69 K HA 0.259 4.579 4.320 -0.000 0.000 0.277 69 K C -0.125 176.321 176.600 -0.256 0.000 1.038 69 K CA -0.297 55.879 56.287 -0.186 0.000 0.888 69 K CB 0.832 33.298 32.500 -0.056 0.000 1.091 69 K HN 0.409 nan 8.250 nan 0.000 0.467 70 F N 0.883 120.884 119.950 0.085 0.000 2.446 70 F HA 0.161 4.688 4.527 -0.000 0.000 0.292 70 F C 1.694 177.549 175.800 0.092 0.000 1.096 70 F CA 0.679 58.726 58.000 0.079 0.000 1.438 70 F CB 0.394 39.415 39.000 0.035 0.000 1.107 70 F HN 0.901 nan 8.300 nan 0.000 0.546 71 G N 0.606 109.553 108.800 0.245 0.000 2.144 71 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 71 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 71 G C 0.059 175.057 174.900 0.163 0.000 0.988 71 G CA -0.400 44.805 45.100 0.175 0.000 0.659 71 G HN 0.319 nan 8.290 nan 0.000 0.522 72 K N -0.147 120.360 120.400 0.178 0.000 2.463 72 K HA 0.696 5.016 4.320 -0.000 0.000 0.255 72 K C 1.254 177.920 176.600 0.111 0.000 0.942 72 K CA -0.269 56.094 56.287 0.126 0.000 0.814 72 K CB 1.881 34.444 32.500 0.104 0.000 1.122 72 K HN 0.304 nan 8.250 nan 0.000 0.425 73 A N 2.841 125.709 122.820 0.081 0.000 1.940 73 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 73 A C 1.272 178.889 177.584 0.054 0.000 1.176 73 A CA 1.974 54.050 52.037 0.065 0.000 0.631 73 A CB -0.406 18.619 19.000 0.042 0.000 0.814 73 A HN 0.849 nan 8.150 nan 0.000 0.446 74 D N -1.202 119.222 120.400 0.041 0.000 2.178 74 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 74 D C 1.727 178.048 176.300 0.036 0.000 0.980 74 D CA 1.536 55.549 54.000 0.021 0.000 0.842 74 D CB -0.200 40.606 40.800 0.010 0.000 0.948 74 D HN 0.516 nan 8.370 nan 0.000 0.472 75 c N 0.166 118.799 118.600 0.055 0.000 2.551 75 c HA 0.070 4.640 4.570 -0.000 0.000 0.277 75 c C 1.596 175.828 174.090 0.237 0.000 1.349 75 c CA -0.082 56.293 56.329 0.076 0.000 1.750 75 c CB -0.206 42.278 42.510 -0.043 0.000 2.058 75 c HN 0.295 nan 8.230 nan 0.000 0.518 76 D N 0.478 121.008 120.400 0.216 0.000 2.340 76 D HA 0.027 4.667 4.640 -0.000 0.000 0.220 76 D C 1.097 177.477 176.300 0.132 0.000 1.039 76 D CA 0.353 54.483 54.000 0.217 0.000 0.866 76 D CB -0.217 40.697 40.800 0.189 0.000 0.913 76 D HN 0.406 nan 8.370 nan 0.000 0.523 77 R N 1.501 122.054 120.500 0.088 0.000 2.491 77 R HA 0.184 4.524 4.340 -0.000 0.000 0.283 77 R C -2.354 173.919 176.300 -0.046 0.000 1.072 77 R CA -1.283 54.840 56.100 0.038 0.000 1.048 77 R CB 0.424 30.747 30.300 0.037 0.000 0.983 77 R HN -0.116 nan 8.270 nan 0.000 0.450 78 P HA 0.073 nan 4.420 nan 0.000 0.269 78 P C -2.282 174.909 177.300 -0.181 0.000 1.209 78 P CA -0.725 62.070 63.100 -0.508 0.000 0.776 78 P CB 0.433 31.926 31.700 -0.346 0.000 0.876 79 P HA 0.311 nan 4.420 nan 0.000 0.279 79 P C -1.009 176.148 177.300 -0.239 0.000 1.276 79 P CA -0.332 62.716 63.100 -0.086 0.000 0.801 79 P CB 0.810 32.610 31.700 0.166 0.000 1.127 80 K N 0.411 120.520 120.400 -0.485 0.000 2.604 80 K HA 0.313 4.633 4.320 -0.000 0.000 0.247 80 K C -1.223 175.222 176.600 -0.258 0.000 0.956 80 K CA -0.402 55.661 56.287 -0.373 0.000 0.896 80 K CB 0.022 32.239 32.500 -0.471 0.000 1.131 80 K HN 0.494 nan 8.250 nan 0.000 0.440 81 H N 2.278 121.090 119.070 -0.429 0.000 2.970 81 H HA 0.427 4.982 4.556 -0.000 0.000 0.315 81 H C -0.940 174.057 175.328 -0.552 0.000 0.992 81 H CA -0.330 55.279 56.048 -0.732 0.000 1.363 81 H CB 1.133 29.880 29.762 -1.693 0.000 1.532 81 H HN 0.549 nan 8.280 nan 0.000 0.514 82 S N 3.259 118.495 115.700 -0.774 0.000 2.603 82 S HA -0.046 4.424 4.470 -0.000 0.000 0.268 82 S C 1.308 175.492 174.600 -0.694 0.000 1.317 82 S CA -0.668 57.215 58.200 -0.528 0.000 1.012 82 S CB 1.178 64.172 63.200 -0.343 0.000 0.926 82 S HN 0.689 nan 8.310 nan 0.000 0.539 83 Q N 2.076 121.669 119.800 -0.344 0.000 2.268 83 Q HA -0.266 4.073 4.340 -0.000 0.000 0.213 83 Q C 0.940 176.817 176.000 -0.206 0.000 0.995 83 Q CA 2.447 58.126 55.803 -0.205 0.000 0.901 83 Q CB -0.802 27.868 28.738 -0.113 0.000 0.921 83 Q HN 0.901 nan 8.270 nan 0.000 0.421 84 N N -2.503 116.019 118.700 -0.297 0.000 2.171 84 N HA 0.298 5.038 4.740 -0.000 0.000 0.212 84 N C 0.703 176.035 175.510 -0.298 0.000 1.184 84 N CA 0.069 52.993 53.050 -0.210 0.000 0.888 84 N CB 0.970 39.376 38.487 -0.135 0.000 1.038 84 N HN 0.245 nan 8.380 nan 0.000 0.517 85 G N 0.938 109.339 108.800 -0.665 0.000 2.153 85 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 85 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 85 G C 0.481 175.190 174.900 -0.319 0.000 0.994 85 G CA 0.850 45.548 45.100 -0.670 0.000 0.698 85 G HN 0.407 nan 8.290 nan 0.000 0.521 86 M N 0.335 119.793 119.600 -0.236 0.000 2.414 86 M HA 0.310 4.790 4.480 -0.000 0.000 0.357 86 M C 1.341 177.610 176.300 -0.052 0.000 1.059 86 M CA 0.152 55.403 55.300 -0.082 0.000 0.959 86 M CB 0.976 33.550 32.600 -0.044 0.000 1.522 86 M HN 0.267 nan 8.290 nan 0.000 0.551 87 G N 2.051 110.787 108.800 -0.107 0.000 2.559 87 G HA2 0.016 3.976 3.960 -0.000 0.000 0.235 87 G HA3 0.016 3.976 3.960 -0.000 0.000 0.235 87 G C 0.868 175.769 174.900 0.002 0.000 1.266 87 G CA -0.334 44.726 45.100 -0.066 0.000 0.847 87 G HN 0.598 nan 8.290 nan 0.000 0.583 88 K N -0.111 120.293 120.400 0.006 0.000 2.442 88 K HA -0.030 4.290 4.320 -0.000 0.000 0.198 88 K C 0.180 176.806 176.600 0.044 0.000 1.042 88 K CA 1.355 57.659 56.287 0.028 0.000 0.958 88 K CB 0.319 32.827 32.500 0.013 0.000 0.766 88 K HN 0.367 nan 8.250 nan 0.000 0.474 89 D N 1.204 121.628 120.400 0.040 0.000 2.398 89 D HA 0.055 4.695 4.640 -0.000 0.000 0.210 89 D C -0.532 175.837 176.300 0.114 0.000 1.094 89 D CA -0.044 53.998 54.000 0.070 0.000 0.839 89 D CB 0.190 41.017 40.800 0.045 0.000 0.963 89 D HN 0.164 nan 8.370 nan 0.000 0.506 90 D N 1.424 121.878 120.400 0.090 0.000 2.443 90 D HA 0.108 4.748 4.640 -0.000 0.000 0.239 90 D C 0.216 176.656 176.300 0.232 0.000 1.136 90 D CA 0.723 54.783 54.000 0.099 0.000 0.879 90 D CB 0.354 41.228 40.800 0.124 0.000 1.195 90 D HN 0.340 nan 8.370 nan 0.000 0.443 91 H N -0.698 118.467 119.070 0.159 0.000 3.179 91 H HA 0.514 5.070 4.556 0.000 0.000 0.331 91 H C -1.354 174.047 175.328 0.123 0.000 1.013 91 H CA -1.063 55.025 56.048 0.065 0.000 1.430 91 H CB -0.011 29.766 29.762 0.024 0.000 1.895 91 H HN 0.407 nan 8.280 nan 0.000 0.468 92 Y N 0.599 121.021 120.300 0.203 0.000 2.764 92 Y HA 0.614 5.164 4.550 0.000 0.000 0.331 92 Y C -1.872 174.153 175.900 0.208 0.000 1.280 92 Y CA -1.881 56.312 58.100 0.154 0.000 1.065 92 Y CB 0.962 39.405 38.460 -0.028 0.000 1.319 92 Y HN 0.576 nan 8.280 nan 0.000 0.453 93 L N 2.431 123.965 121.223 0.519 0.000 2.343 93 L HA 0.597 4.937 4.340 -0.000 0.000 0.275 93 L C -0.686 176.395 176.870 0.353 0.000 1.056 93 L CA -0.805 54.219 54.840 0.308 0.000 0.804 93 L CB 1.418 43.705 42.059 0.380 0.000 1.203 93 L HN 0.527 nan 8.230 nan 0.000 0.440 94 L N 2.246 123.416 121.223 -0.089 0.000 2.342 94 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 94 L C -0.334 176.324 176.870 -0.354 0.000 1.008 94 L CA -0.597 54.111 54.840 -0.222 0.000 0.818 94 L CB 2.140 43.866 42.059 -0.556 0.000 1.296 94 L HN 0.650 nan 8.230 nan 0.000 0.427 95 E N 1.683 121.778 120.200 -0.175 0.000 2.238 95 E HA 0.632 4.982 4.350 -0.000 0.000 0.267 95 E C -1.664 174.982 176.600 0.078 0.000 0.887 95 E CA -0.642 55.655 56.400 -0.170 0.000 0.769 95 E CB 2.815 32.352 29.700 -0.272 0.000 1.187 95 E HN 0.332 nan 8.360 nan 0.000 0.416 96 F N 2.053 121.942 119.950 -0.102 0.000 2.591 96 F HA 0.433 4.960 4.527 0.000 0.000 0.309 96 F C -2.751 172.819 175.800 -0.383 0.000 1.098 96 F CA -2.394 55.536 58.000 -0.117 0.000 0.937 96 F CB 2.375 41.445 39.000 0.115 0.000 1.250 96 F HN 0.329 nan 8.300 nan 0.000 0.447 97 P HA 0.189 nan 4.420 nan 0.000 0.268 97 P C -0.989 175.814 177.300 -0.829 0.000 1.204 97 P CA 0.182 62.597 63.100 -1.141 0.000 0.768 97 P CB 0.998 31.723 31.700 -1.625 0.000 0.842 98 T N 2.434 116.451 114.554 -0.894 0.000 2.903 98 T HA 0.748 5.098 4.350 -0.000 0.000 0.299 98 T C -1.607 172.623 174.700 -0.784 0.000 1.093 98 T CA -0.435 61.309 62.100 -0.594 0.000 1.002 98 T CB 0.345 69.035 68.868 -0.296 0.000 1.127 98 T HN 0.040 nan 8.240 nan 0.000 0.488 99 F N 2.229 122.253 119.950 0.123 0.000 2.603 99 F HA 0.474 5.001 4.527 -0.000 0.000 0.317 99 F C -1.732 174.172 175.800 0.173 0.000 1.066 99 F CA -2.170 55.965 58.000 0.224 0.000 0.941 99 F CB 1.457 40.527 39.000 0.116 0.000 1.291 99 F HN 0.340 nan 8.300 nan 0.000 0.472 100 P HA -0.162 nan 4.420 nan 0.000 0.216 100 P C 0.860 178.193 177.300 0.054 0.000 1.150 100 P CA 1.617 64.632 63.100 -0.142 0.000 0.837 100 P CB 0.068 31.643 31.700 -0.209 0.000 0.786 101 D N -1.551 118.945 120.400 0.161 0.000 2.348 101 D HA -0.006 4.634 4.640 -0.000 0.000 0.216 101 D C 1.524 177.929 176.300 0.175 0.000 0.970 101 D CA 1.099 55.190 54.000 0.150 0.000 0.889 101 D CB -1.153 39.730 40.800 0.138 0.000 0.912 101 D HN 0.231 nan 8.370 nan 0.000 0.524 102 G N 0.482 109.413 108.800 0.219 0.000 2.184 102 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 102 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 102 G C 0.356 175.362 174.900 0.177 0.000 0.975 102 G CA 0.405 45.607 45.100 0.169 0.000 0.642 102 G HN 0.914 nan 8.290 nan 0.000 0.536 103 H N 0.971 120.133 119.070 0.153 0.000 2.771 103 H HA 0.418 4.974 4.556 -0.000 0.000 0.364 103 H C -0.840 174.627 175.328 0.232 0.000 1.133 103 H CA 0.309 56.424 56.048 0.111 0.000 1.423 103 H CB 0.755 30.512 29.762 -0.008 0.000 1.425 103 H HN 0.155 nan 8.280 nan 0.000 0.606 104 D N 2.677 123.201 120.400 0.208 0.000 2.317 104 D HA 0.003 4.643 4.640 -0.000 0.000 0.252 104 D C -0.052 176.448 176.300 0.333 0.000 1.174 104 D CA -0.076 54.101 54.000 0.295 0.000 0.866 104 D CB 0.157 41.169 40.800 0.355 0.000 1.127 104 D HN 0.475 nan 8.370 nan 0.000 0.467 105 Y N 2.215 122.663 120.300 0.247 0.000 2.712 105 Y HA -0.067 4.483 4.550 -0.000 0.000 0.333 105 Y C 0.432 176.492 175.900 0.268 0.000 1.225 105 Y CA 0.159 58.366 58.100 0.179 0.000 1.499 105 Y CB 0.481 38.866 38.460 -0.125 0.000 1.288 105 Y HN 0.099 nan 8.280 nan 0.000 0.575 106 K N 8.247 128.324 120.400 -0.539 0.000 2.110 106 K HA 0.052 4.372 4.320 -0.000 0.000 0.260 106 K C 0.382 176.698 176.600 -0.473 0.000 1.126 106 K CA -0.035 55.997 56.287 -0.424 0.000 1.005 106 K CB -0.611 31.676 32.500 -0.356 0.000 1.336 106 K HN 0.694 nan 8.250 nan 0.000 0.369 107 F N -0.540 119.470 119.950 0.100 0.000 2.408 107 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 107 F C 0.793 176.731 175.800 0.231 0.000 1.090 107 F CA 0.771 58.979 58.000 0.347 0.000 1.427 107 F CB 0.002 39.363 39.000 0.602 0.000 1.070 107 F HN 0.297 nan 8.300 nan 0.000 0.549 108 D N 0.563 120.768 120.400 -0.326 0.000 2.340 108 D HA 0.049 4.689 4.640 -0.000 0.000 0.217 108 D C 0.436 176.705 176.300 -0.052 0.000 1.081 108 D CA 0.383 54.343 54.000 -0.066 0.000 0.842 108 D CB 0.077 40.787 40.800 -0.150 0.000 0.934 108 D HN 0.336 nan 8.370 nan 0.000 0.511 109 S N 0.538 116.180 115.700 -0.096 0.000 2.525 109 S HA 0.170 4.640 4.470 -0.000 0.000 0.285 109 S C 0.155 174.767 174.600 0.020 0.000 1.283 109 S CA -0.340 57.819 58.200 -0.069 0.000 1.072 109 S CB 1.516 64.633 63.200 -0.138 0.000 0.867 109 S HN 0.075 nan 8.310 nan 0.000 0.492 110 K N 1.589 121.999 120.400 0.018 0.000 2.498 110 K HA 0.345 4.665 4.320 -0.000 0.000 0.254 110 K C -1.251 175.364 176.600 0.025 0.000 0.933 110 K CA -0.831 55.481 56.287 0.041 0.000 0.806 110 K CB 0.737 33.264 32.500 0.045 0.000 1.301 110 K HN 0.396 nan 8.250 nan 0.000 0.432 111 K N 2.419 122.838 120.400 0.032 0.000 5.073 111 K HA -0.134 4.186 4.320 -0.000 0.000 0.322 111 K C -2.386 174.220 176.600 0.010 0.000 0.716 111 K CA 0.409 56.710 56.287 0.023 0.000 0.891 111 K CB -1.130 31.383 32.500 0.021 0.000 2.014 111 K HN 0.512 nan 8.250 nan 0.000 0.363 112 P HA 0.245 nan 4.420 nan 0.000 0.290 112 P C -0.698 176.618 177.300 0.026 0.000 1.275 112 P CA -0.816 62.296 63.100 0.020 0.000 0.841 112 P CB 1.166 32.876 31.700 0.016 0.000 1.042 113 K N 1.828 122.263 120.400 0.059 0.000 2.322 113 K HA 0.099 4.419 4.320 -0.000 0.000 0.283 113 K C 0.240 176.902 176.600 0.104 0.000 1.042 113 K CA -0.419 55.925 56.287 0.095 0.000 0.958 113 K CB 0.561 33.152 32.500 0.151 0.000 0.984 113 K HN 0.477 nan 8.250 nan 0.000 0.473 114 E N 3.560 123.793 120.200 0.055 0.000 2.414 114 E HA -0.119 4.231 4.350 -0.000 0.000 0.263 114 E C -0.488 176.289 176.600 0.296 0.000 1.000 114 E CA -0.414 56.024 56.400 0.064 0.000 0.914 114 E CB 0.525 30.128 29.700 -0.163 0.000 0.948 114 E HN 0.594 nan 8.360 nan 0.000 0.444 115 N N 5.467 124.312 118.700 0.241 0.000 2.440 115 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 115 N C -1.698 174.068 175.510 0.427 0.000 1.239 115 N CA -1.554 51.659 53.050 0.271 0.000 0.909 115 N CB 1.072 39.671 38.487 0.188 0.000 1.066 115 N HN 0.400 nan 8.380 nan 0.000 0.474 116 P HA 0.099 nan 4.420 nan 0.000 0.236 116 P C 0.648 177.944 177.300 -0.006 0.000 1.177 116 P CA 0.524 63.624 63.100 0.001 0.000 0.773 116 P CB 0.107 31.592 31.700 -0.358 0.000 0.878 117 G N 1.791 110.682 108.800 0.153 0.000 2.698 117 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.233 117 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.233 117 G C -1.958 172.957 174.900 0.026 0.000 1.352 117 G CA 0.178 45.353 45.100 0.124 0.000 0.879 117 G HN 0.135 nan 8.290 nan 0.000 0.567 118 P HA 0.402 nan 4.420 nan 0.000 0.252 118 P C 0.569 177.821 177.300 -0.080 0.000 1.211 118 P CA 1.453 64.599 63.100 0.077 0.000 0.824 118 P CB 0.545 32.305 31.700 0.101 0.000 1.077 119 A N 0.949 123.626 122.820 -0.239 0.000 2.312 119 A HA 0.712 5.032 4.320 -0.000 0.000 0.326 119 A C 0.004 177.264 177.584 -0.541 0.000 1.172 119 A CA -0.488 51.291 52.037 -0.431 0.000 0.821 119 A CB 0.976 19.608 19.000 -0.614 0.000 1.166 119 A HN -0.098 nan 8.150 nan 0.000 0.493 120 R N 1.040 121.227 120.500 -0.523 0.000 2.686 120 R HA 0.478 4.818 4.340 -0.000 0.000 0.283 120 R C -1.307 174.733 176.300 -0.434 0.000 0.978 120 R CA -0.755 55.061 56.100 -0.473 0.000 0.897 120 R CB 1.603 31.645 30.300 -0.430 0.000 1.192 120 R HN 0.535 nan 8.270 nan 0.000 0.457 121 V N 4.415 124.152 119.914 -0.295 0.000 2.465 121 V HA 0.364 4.484 4.120 -0.000 0.000 0.279 121 V C -0.245 175.750 176.094 -0.165 0.000 1.045 121 V CA -0.591 61.575 62.300 -0.225 0.000 0.938 121 V CB 0.854 32.641 31.823 -0.060 0.000 0.986 121 V HN 0.468 nan 8.190 nan 0.000 0.467 122 I N 8.793 129.135 120.570 -0.382 0.000 2.359 122 I HA 0.532 4.702 4.170 -0.000 0.000 0.294 122 I C -0.300 175.614 176.117 -0.338 0.000 0.987 122 I CA -0.279 60.752 61.300 -0.449 0.000 1.225 122 I CB 0.943 38.500 38.000 -0.738 0.000 1.366 122 I HN 0.825 nan 8.210 nan 0.000 0.466 123 Y N 2.106 122.215 120.300 -0.319 0.000 2.655 123 Y HA 0.700 5.249 4.550 -0.000 0.000 0.336 123 Y C -0.029 175.805 175.900 -0.110 0.000 1.154 123 Y CA -1.528 56.432 58.100 -0.233 0.000 1.055 123 Y CB 0.447 38.819 38.460 -0.147 0.000 1.295 123 Y HN 0.565 nan 8.280 nan 0.000 0.465 124 T N -0.935 113.619 114.554 0.001 0.000 2.913 124 T HA 0.464 4.814 4.350 -0.000 0.000 0.287 124 T C -1.290 173.396 174.700 -0.024 0.000 1.008 124 T CA -0.351 61.727 62.100 -0.037 0.000 1.067 124 T CB 1.203 70.064 68.868 -0.011 0.000 0.996 124 T HN 0.803 nan 8.240 nan 0.000 0.513 125 Y N 3.499 123.649 120.300 -0.250 0.000 2.364 125 Y HA 0.516 5.066 4.550 0.000 0.000 0.340 125 Y C -2.173 173.566 175.900 -0.269 0.000 0.975 125 Y CA -2.659 55.239 58.100 -0.337 0.000 1.089 125 Y CB 2.590 40.578 38.460 -0.787 0.000 1.192 125 Y HN 0.471 nan 8.280 nan 0.000 0.454 126 P HA 0.092 nan 4.420 nan 0.000 0.267 126 P C -0.458 176.628 177.300 -0.357 0.000 1.289 126 P CA 0.577 63.147 63.100 -0.883 0.000 0.866 126 P CB 0.622 31.753 31.700 -0.948 0.000 1.309 127 N N 1.132 119.723 118.700 -0.181 0.000 2.336 127 N HA 0.041 4.781 4.740 -0.000 0.000 0.189 127 N C 0.209 175.725 175.510 0.010 0.000 1.113 127 N CA 0.039 53.040 53.050 -0.082 0.000 0.858 127 N CB -0.051 38.398 38.487 -0.064 0.000 0.970 127 N HN 0.136 nan 8.380 nan 0.000 0.471 128 K N 0.370 120.817 120.400 0.078 0.000 3.096 128 K HA -0.120 4.200 4.320 -0.000 0.000 0.266 128 K C -0.702 176.005 176.600 0.178 0.000 1.043 128 K CA 0.101 56.512 56.287 0.206 0.000 0.758 128 K CB -1.699 30.903 32.500 0.170 0.000 1.260 128 K HN -0.027 nan 8.250 nan 0.000 0.481 129 V N 1.528 121.516 119.914 0.125 0.000 2.555 129 V HA 0.092 4.212 4.120 -0.000 0.000 0.286 129 V C 0.485 176.649 176.094 0.116 0.000 1.044 129 V CA -0.268 62.099 62.300 0.111 0.000 1.026 129 V CB 0.311 32.165 31.823 0.052 0.000 0.981 129 V HN 0.211 nan 8.190 nan 0.000 0.480 130 F N 4.797 124.732 119.950 -0.026 0.000 2.506 130 F HA 0.194 4.721 4.527 -0.000 0.000 0.371 130 F C 1.016 176.738 175.800 -0.130 0.000 1.078 130 F CA -0.139 57.804 58.000 -0.095 0.000 1.195 130 F CB 0.544 39.481 39.000 -0.106 0.000 1.099 130 F HN 0.586 nan 8.300 nan 0.000 0.548 131 c N 3.580 121.604 118.600 -0.959 0.000 2.520 131 c HA 0.697 5.267 4.570 -0.000 0.000 0.291 131 c C 1.070 174.473 174.090 -1.146 0.000 1.364 131 c CA 0.404 56.132 56.329 -1.002 0.000 1.781 131 c CB -0.577 41.105 42.510 -1.379 0.000 2.171 131 c HN 1.065 nan 8.230 nan 0.000 0.516 132 G N -0.472 107.365 108.800 -1.606 0.000 2.315 132 G HA2 0.429 4.389 3.960 -0.000 0.000 0.294 132 G HA3 0.429 4.389 3.960 -0.000 0.000 0.294 132 G C -1.905 172.353 174.900 -1.071 0.000 1.300 132 G CA -0.632 43.741 45.100 -1.211 0.000 0.843 132 G HN 0.098 nan 8.290 nan 0.000 0.527 133 I N 0.885 120.795 120.570 -1.100 0.000 2.404 133 I HA 0.589 4.759 4.170 -0.000 0.000 0.293 133 I C 0.345 176.219 176.117 -0.405 0.000 0.992 133 I CA -1.115 59.737 61.300 -0.746 0.000 1.149 133 I CB 1.706 39.178 38.000 -0.880 0.000 1.315 133 I HN 0.574 nan 8.210 nan 0.000 0.446 134 V N 2.833 122.520 119.914 -0.379 0.000 3.074 134 V HA 1.037 5.157 4.120 -0.000 0.000 0.314 134 V C -0.565 175.341 176.094 -0.314 0.000 1.117 134 V CA -0.630 61.515 62.300 -0.257 0.000 1.014 134 V CB 1.829 33.494 31.823 -0.263 0.000 1.057 134 V HN 0.829 nan 8.190 nan 0.000 0.438 135 A N 0.438 123.122 122.820 -0.227 0.000 2.549 135 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 135 A C -0.810 176.674 177.584 -0.167 0.000 1.061 135 A CA -0.704 51.202 52.037 -0.218 0.000 0.690 135 A CB 1.159 20.097 19.000 -0.104 0.000 1.287 135 A HN 1.046 nan 8.150 nan 0.000 0.402 136 H N 1.517 120.560 119.070 -0.044 0.000 2.928 136 H HA 0.051 4.607 4.556 -0.000 0.000 0.338 136 H C 1.107 176.438 175.328 0.004 0.000 1.047 136 H CA 0.833 56.874 56.048 -0.011 0.000 1.435 136 H CB 1.116 30.874 29.762 -0.006 0.000 1.428 136 H HN 0.822 nan 8.280 nan 0.000 0.590 137 Q N 2.200 122.083 119.800 0.139 0.000 2.050 137 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 137 Q C 0.011 176.057 176.000 0.076 0.000 0.980 137 Q CA 1.414 57.268 55.803 0.084 0.000 0.840 137 Q CB 0.293 29.069 28.738 0.064 0.000 0.898 137 Q HN 0.361 nan 8.270 nan 0.000 0.424 138 R N -1.164 119.381 120.500 0.074 0.000 2.532 138 R HA 0.440 4.780 4.340 -0.000 0.000 0.297 138 R C -0.113 176.207 176.300 0.034 0.000 0.984 138 R CA 0.416 56.544 56.100 0.047 0.000 0.884 138 R CB 1.886 32.203 30.300 0.027 0.000 1.182 138 R HN 0.333 nan 8.270 nan 0.000 0.442 139 G N 2.184 111.006 108.800 0.036 0.000 2.564 139 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.273 139 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.273 139 G C -0.070 174.839 174.900 0.014 0.000 1.242 139 G CA 0.332 45.443 45.100 0.020 0.000 0.951 139 G HN 0.767 nan 8.290 nan 0.000 0.564 140 N N 1.431 120.100 118.700 -0.052 0.000 2.273 140 N HA 0.253 4.993 4.740 -0.000 0.000 0.231 140 N C 0.307 175.528 175.510 -0.481 0.000 1.134 140 N CA 0.423 53.419 53.050 -0.092 0.000 0.856 140 N CB 0.370 38.863 38.487 0.010 0.000 1.068 140 N HN 0.758 nan 8.380 nan 0.000 0.510 141 Q N -0.338 119.012 119.800 -0.749 0.000 2.630 141 Q HA 0.589 4.929 4.340 -0.000 0.000 0.295 141 Q C -0.061 175.605 176.000 -0.557 0.000 0.944 141 Q CA -0.646 54.596 55.803 -0.935 0.000 0.766 141 Q CB 1.371 29.920 28.738 -0.316 0.000 1.471 141 Q HN 0.052 nan 8.270 nan 0.000 0.416 142 G N 0.869 109.550 108.800 -0.199 0.000 2.451 142 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.208 142 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.208 142 G C -1.359 173.670 174.900 0.215 0.000 1.248 142 G CA -0.176 44.939 45.100 0.025 0.000 0.989 142 G HN 0.699 nan 8.290 nan 0.000 0.559 143 D N 0.696 121.186 120.400 0.150 0.000 2.443 143 D HA 0.460 5.100 4.640 -0.000 0.000 0.239 143 D C 0.618 177.012 176.300 0.157 0.000 1.136 143 D CA 0.473 54.549 54.000 0.126 0.000 0.879 143 D CB 0.847 41.683 40.800 0.060 0.000 1.195 143 D HN 0.501 nan 8.370 nan 0.000 0.443 144 L N 2.374 123.636 121.223 0.063 0.000 2.325 144 L HA 0.519 4.858 4.340 -0.000 0.000 0.278 144 L C 0.125 176.983 176.870 -0.020 0.000 1.023 144 L CA -0.783 54.019 54.840 -0.063 0.000 0.811 144 L CB 1.249 43.265 42.059 -0.071 0.000 1.249 144 L HN 0.092 nan 8.230 nan 0.000 0.431 145 R N 1.931 122.404 120.500 -0.045 0.000 2.686 145 R HA 0.506 4.846 4.340 -0.000 0.000 0.283 145 R C -1.195 175.091 176.300 -0.025 0.000 0.978 145 R CA -0.755 55.334 56.100 -0.019 0.000 0.897 145 R CB 1.720 32.022 30.300 0.003 0.000 1.192 145 R HN 0.329 nan 8.270 nan 0.000 0.457 146 L N 2.394 123.611 121.223 -0.010 0.000 2.455 146 L HA 0.237 4.576 4.340 -0.000 0.000 0.272 146 L C -0.574 176.371 176.870 0.124 0.000 1.174 146 L CA 0.092 54.958 54.840 0.044 0.000 0.869 146 L CB 0.309 42.386 42.059 0.030 0.000 1.130 146 L HN 0.689 nan 8.230 nan 0.000 0.474 147 c N 3.011 121.739 118.600 0.213 0.000 2.520 147 c HA 0.583 5.153 4.570 -0.000 0.000 0.376 147 c C 0.761 175.086 174.090 0.392 0.000 1.268 147 c CA -0.564 55.941 56.329 0.293 0.000 2.414 147 c CB 0.483 43.179 42.510 0.309 0.000 2.521 147 c HN 0.976 nan 8.230 nan 0.000 0.618 148 S N 1.699 117.551 115.700 0.252 0.000 2.713 148 S HA 0.834 5.304 4.470 -0.000 0.000 0.283 148 S C -0.594 174.011 174.600 0.008 0.000 1.161 148 S CA -0.367 57.905 58.200 0.120 0.000 0.999 148 S CB 1.309 64.540 63.200 0.051 0.000 1.039 148 S HN 1.044 nan 8.310 nan 0.000 0.548 149 H N 0.000 118.815 119.070 -0.425 0.000 2.539 149 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 149 H CA 0.000 55.722 56.048 -0.544 0.000 1.023 149 H CB 0.000 28.972 29.762 -1.316 0.000 1.292 149 H HN 0.000 nan 8.280 nan 0.000 0.496