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 1jwg_1_A DATA FIRST_RESID 7 DATA SEQUENCE PETLEARINR ATNPLNKELD WASINGFcEQ LNEDFEGPPL ATRLLAHKIQ DATA SEQUENCE SPQEWEAIQA LTVLETcMKS CGKRFHDEVG KFRFLNELIK VVSPKYLGSR DATA SEQUENCE TSEKVKNKIL ELLYSWTVGL PEEVKIAEAY QMLKKQGIVK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.303 177.300 0.005 0.000 1.155 7 P CA 0.000 63.102 63.100 0.003 0.000 0.800 7 P CB 0.000 31.701 31.700 0.002 0.000 0.726 8 E N 1.701 121.903 120.200 0.003 0.000 1.998 8 E HA 0.366 4.716 4.350 -0.000 0.000 0.257 8 E C 0.312 176.911 176.600 -0.002 0.000 1.038 8 E CA -0.497 55.907 56.400 0.006 0.000 0.869 8 E CB 0.651 30.356 29.700 0.008 0.000 1.135 8 E HN 0.569 nan 8.360 nan 0.000 0.430 9 T N -1.327 113.229 114.554 0.003 0.000 2.810 9 T HA 0.227 4.577 4.350 -0.000 0.000 0.277 9 T C 1.373 176.079 174.700 0.009 0.000 0.973 9 T CA -0.743 61.354 62.100 -0.006 0.000 0.949 9 T CB 0.788 69.657 68.868 0.002 0.000 1.075 9 T HN 0.292 nan 8.240 nan 0.000 0.537 10 L N -0.044 121.174 121.223 -0.008 0.000 2.093 10 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 10 L C 2.916 179.887 176.870 0.169 0.000 1.085 10 L CA 1.446 56.306 54.840 0.033 0.000 0.755 10 L CB -0.674 41.347 42.059 -0.063 0.000 0.904 10 L HN 0.733 nan 8.230 nan 0.000 0.435 11 E N 0.426 120.684 120.200 0.096 0.000 2.038 11 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 11 E C 2.293 178.936 176.600 0.073 0.000 1.000 11 E CA 1.571 58.022 56.400 0.085 0.000 0.803 11 E CB -0.339 29.390 29.700 0.047 0.000 0.750 11 E HN 0.438 nan 8.360 nan 0.000 0.448 12 A N 0.814 123.667 122.820 0.054 0.000 1.933 12 A HA -0.208 4.111 4.320 -0.000 0.000 0.218 12 A C 2.060 179.674 177.584 0.051 0.000 1.175 12 A CA 1.662 53.723 52.037 0.040 0.000 0.628 12 A CB -0.406 18.610 19.000 0.027 0.000 0.814 12 A HN 0.074 nan 8.150 nan 0.000 0.444 13 R N -1.320 119.237 120.500 0.094 0.000 2.075 13 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 13 R C 1.972 178.328 176.300 0.094 0.000 1.126 13 R CA 1.434 57.611 56.100 0.127 0.000 0.963 13 R CB -0.424 30.008 30.300 0.220 0.000 0.858 13 R HN 0.507 nan 8.270 nan 0.000 0.435 14 I N 1.612 122.248 120.570 0.110 0.000 2.546 14 I HA -0.174 3.995 4.170 -0.000 0.000 0.255 14 I C 1.211 177.261 176.117 -0.112 0.000 1.163 14 I CA 1.301 62.523 61.300 -0.130 0.000 1.457 14 I CB -0.230 37.666 38.000 -0.173 0.000 1.092 14 I HN 0.077 nan 8.210 nan 0.000 0.434 15 N N 0.352 119.030 118.700 -0.037 0.000 2.244 15 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 15 N C 2.002 177.474 175.510 -0.064 0.000 1.016 15 N CA 0.991 54.016 53.050 -0.042 0.000 0.866 15 N CB -0.339 38.144 38.487 -0.008 0.000 0.980 15 N HN 0.381 nan 8.380 nan 0.000 0.430 16 R N 0.390 120.859 120.500 -0.052 0.000 2.075 16 R HA 0.149 4.489 4.340 -0.000 0.000 0.226 16 R C 1.830 178.064 176.300 -0.109 0.000 1.114 16 R CA 0.963 57.029 56.100 -0.057 0.000 0.972 16 R CB -0.090 30.197 30.300 -0.023 0.000 0.869 16 R HN 0.143 nan 8.270 nan 0.000 0.437 17 A N -0.224 122.511 122.820 -0.142 0.000 2.119 17 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 17 A C 1.556 178.949 177.584 -0.318 0.000 1.153 17 A CA 1.643 53.547 52.037 -0.222 0.000 0.692 17 A CB -0.169 18.686 19.000 -0.241 0.000 0.799 17 A HN 0.517 nan 8.150 nan 0.000 0.458 18 T N -3.703 110.674 114.554 -0.295 0.000 3.145 18 T HA 0.161 4.511 4.350 -0.000 0.000 0.281 18 T C 0.202 174.708 174.700 -0.323 0.000 1.003 18 T CA -0.452 61.428 62.100 -0.366 0.000 0.901 18 T CB -0.527 68.158 68.868 -0.306 0.000 1.112 18 T HN 0.217 nan 8.240 nan 0.000 0.535 19 N N 3.179 121.739 118.700 -0.233 0.000 2.411 19 N HA 0.079 4.819 4.740 -0.000 0.000 0.265 19 N C -1.803 173.622 175.510 -0.142 0.000 1.266 19 N CA -1.165 51.800 53.050 -0.141 0.000 0.889 19 N CB 1.584 40.029 38.487 -0.071 0.000 1.069 19 N HN 0.061 nan 8.380 nan 0.000 0.476 20 P HA -0.095 nan 4.420 nan 0.000 0.220 20 P C 1.133 178.565 177.300 0.221 0.000 1.144 20 P CA 1.047 64.193 63.100 0.077 0.000 0.800 20 P CB 0.285 32.025 31.700 0.066 0.000 0.772 21 L N -2.257 119.039 121.223 0.122 0.000 2.492 21 L HA 0.042 4.382 4.340 -0.000 0.000 0.223 21 L C 0.542 177.513 176.870 0.169 0.000 1.132 21 L CA -0.014 54.902 54.840 0.128 0.000 0.850 21 L CB -0.739 41.360 42.059 0.067 0.000 0.966 21 L HN -0.086 nan 8.230 nan 0.000 0.454 22 N N 1.265 120.089 118.700 0.206 0.000 2.412 22 N HA -0.057 4.683 4.740 -0.000 0.000 0.258 22 N C 0.822 176.549 175.510 0.361 0.000 1.236 22 N CA 0.511 53.702 53.050 0.235 0.000 0.882 22 N CB 0.732 39.313 38.487 0.156 0.000 1.066 22 N HN 0.153 nan 8.380 nan 0.000 0.465 23 K N 0.951 121.462 120.400 0.185 0.000 2.365 23 K HA -0.017 4.303 4.320 -0.000 0.000 0.197 23 K C 0.278 176.928 176.600 0.083 0.000 1.042 23 K CA 0.631 56.971 56.287 0.087 0.000 0.987 23 K CB 0.253 32.775 32.500 0.038 0.000 0.779 23 K HN 0.743 nan 8.250 nan 0.000 0.484 24 E N -0.244 120.076 120.200 0.201 0.000 2.423 24 E HA 0.197 4.547 4.350 -0.000 0.000 0.280 24 E C -1.041 175.701 176.600 0.236 0.000 1.030 24 E CA -0.842 55.682 56.400 0.207 0.000 0.812 24 E CB 0.733 30.500 29.700 0.112 0.000 1.313 24 E HN -0.155 nan 8.360 nan 0.000 0.456 25 L N 1.523 122.847 121.223 0.168 0.000 2.578 25 L HA 0.026 4.366 4.340 -0.000 0.000 0.279 25 L C 0.224 176.942 176.870 -0.253 0.000 1.227 25 L CA 0.366 55.106 54.840 -0.168 0.000 0.900 25 L CB -0.005 41.781 42.059 -0.455 0.000 1.144 25 L HN 0.592 nan 8.230 nan 0.000 0.496 26 D N 2.828 123.047 120.400 -0.302 0.000 2.524 26 D HA 0.061 4.701 4.640 -0.000 0.000 0.222 26 D C 0.634 176.839 176.300 -0.158 0.000 1.142 26 D CA -0.277 53.633 54.000 -0.151 0.000 0.973 26 D CB 0.283 41.019 40.800 -0.107 0.000 1.025 26 D HN 0.354 nan 8.370 nan 0.000 0.519 27 W N 2.576 123.891 121.300 0.025 0.000 2.374 27 W HA -0.149 4.511 4.660 -0.000 0.000 0.288 27 W C 2.374 178.903 176.519 0.017 0.000 1.218 27 W CA 0.870 58.228 57.345 0.021 0.000 1.245 27 W CB -0.016 29.461 29.460 0.027 0.000 1.126 27 W HN 0.501 nan 8.180 nan 0.000 0.545 28 A N -0.296 122.658 122.820 0.223 0.000 1.883 28 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 28 A C 2.016 179.662 177.584 0.102 0.000 1.186 28 A CA 2.289 54.411 52.037 0.141 0.000 0.624 28 A CB -1.094 17.964 19.000 0.096 0.000 0.822 28 A HN 0.183 nan 8.150 nan 0.000 0.444 29 S N -0.363 115.373 115.700 0.059 0.000 2.371 29 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 29 S C 1.817 176.447 174.600 0.050 0.000 1.029 29 S CA 1.268 59.490 58.200 0.035 0.000 0.978 29 S CB -0.460 62.731 63.200 -0.016 0.000 0.833 29 S HN 0.522 nan 8.310 nan 0.000 0.466 30 I N 2.318 122.893 120.570 0.009 0.000 2.163 30 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 30 I C 2.110 178.321 176.117 0.156 0.000 1.085 30 I CA 0.998 62.307 61.300 0.014 0.000 1.347 30 I CB -0.429 37.503 38.000 -0.114 0.000 1.044 30 I HN 0.237 nan 8.210 nan 0.000 0.408 31 N N 1.038 119.864 118.700 0.210 0.000 2.188 31 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 31 N C 1.892 177.464 175.510 0.103 0.000 1.018 31 N CA 1.564 54.717 53.050 0.172 0.000 0.858 31 N CB -0.677 37.910 38.487 0.166 0.000 0.989 31 N HN 0.438 nan 8.380 nan 0.000 0.426 32 G N 0.017 108.877 108.800 0.099 0.000 2.432 32 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 32 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 32 G C 1.392 176.322 174.900 0.050 0.000 1.135 32 G CA 0.166 45.300 45.100 0.058 0.000 0.767 32 G HN 0.305 nan 8.290 nan 0.000 0.550 33 F N 1.153 121.072 119.950 -0.053 0.000 2.113 33 F HA -0.091 4.435 4.527 -0.000 0.000 0.297 33 F C 2.709 178.427 175.800 -0.137 0.000 1.103 33 F CA 1.413 59.361 58.000 -0.086 0.000 1.248 33 F CB -0.413 38.537 39.000 -0.084 0.000 0.999 33 F HN 0.187 nan 8.300 nan 0.000 0.475 34 c N 0.836 119.462 118.600 0.043 0.000 2.432 34 c HA -0.165 4.405 4.570 -0.000 0.000 0.277 34 c C 2.619 176.581 174.090 -0.214 0.000 1.249 34 c CA 1.374 57.620 56.329 -0.139 0.000 1.725 34 c CB -1.256 41.232 42.510 -0.035 0.000 2.028 34 c HN 0.542 nan 8.230 nan 0.000 0.477 35 E N 0.522 120.650 120.200 -0.120 0.000 2.033 35 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 35 E C 2.119 178.621 176.600 -0.163 0.000 1.011 35 E CA 1.765 58.095 56.400 -0.116 0.000 0.815 35 E CB -0.345 29.319 29.700 -0.060 0.000 0.755 35 E HN 0.654 nan 8.360 nan 0.000 0.451 36 Q N 1.110 120.799 119.800 -0.186 0.000 2.170 36 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 36 Q C 2.189 178.019 176.000 -0.283 0.000 0.976 36 Q CA 1.222 56.900 55.803 -0.208 0.000 0.858 36 Q CB -0.216 28.406 28.738 -0.194 0.000 0.907 36 Q HN 0.442 nan 8.270 nan 0.000 0.433 37 L N -1.268 119.700 121.223 -0.425 0.000 2.275 37 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 37 L C 0.877 177.582 176.870 -0.275 0.000 1.119 37 L CA 1.648 56.223 54.840 -0.442 0.000 0.790 37 L CB -0.591 41.062 42.059 -0.676 0.000 0.919 37 L HN 0.212 nan 8.230 nan 0.000 0.443 38 N N 0.701 119.266 118.700 -0.224 0.000 2.353 38 N HA -0.049 4.690 4.740 -0.000 0.000 0.185 38 N C 0.579 176.034 175.510 -0.091 0.000 1.098 38 N CA 0.346 53.312 53.050 -0.140 0.000 0.872 38 N CB 0.189 38.599 38.487 -0.127 0.000 0.970 38 N HN 0.358 nan 8.380 nan 0.000 0.467 39 E N 0.976 121.114 120.200 -0.102 0.000 2.321 39 E HA 0.124 4.474 4.350 -0.000 0.000 0.189 39 E C -0.823 175.751 176.600 -0.044 0.000 1.125 39 E CA 0.247 56.606 56.400 -0.067 0.000 1.005 39 E CB -0.246 29.410 29.700 -0.074 0.000 1.140 39 E HN 0.143 nan 8.360 nan 0.000 0.457 40 D N -1.846 118.534 120.400 -0.032 0.000 2.706 40 D HA -0.027 4.613 4.640 -0.000 0.000 0.227 40 D C -0.210 176.119 176.300 0.049 0.000 1.233 40 D CA -0.502 53.502 54.000 0.007 0.000 0.768 40 D CB 0.503 41.285 40.800 -0.031 0.000 1.490 40 D HN 0.063 nan 8.370 nan 0.000 0.458 41 F N 2.281 122.205 119.950 -0.044 0.000 2.134 41 F HA -0.075 4.451 4.527 -0.000 0.000 0.299 41 F C 1.710 177.490 175.800 -0.034 0.000 1.097 41 F CA 1.287 59.265 58.000 -0.037 0.000 1.264 41 F CB 0.533 39.515 39.000 -0.029 0.000 1.001 41 F HN 0.223 nan 8.300 nan 0.000 0.479 42 E N 0.559 120.591 120.200 -0.279 0.000 2.489 42 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 42 E C 2.188 178.659 176.600 -0.215 0.000 1.057 42 E CA 0.578 56.761 56.400 -0.362 0.000 0.866 42 E CB -0.187 29.403 29.700 -0.184 0.000 0.916 42 E HN 0.596 nan 8.360 nan 0.000 0.500 43 G N 2.770 111.470 108.800 -0.166 0.000 2.480 43 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 43 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 43 G C -0.805 174.013 174.900 -0.137 0.000 1.200 43 G CA 0.479 45.487 45.100 -0.153 0.000 0.782 43 G HN 0.268 nan 8.290 nan 0.000 0.554 44 P HA -0.089 nan 4.420 nan 0.000 0.216 44 P C -1.296 176.001 177.300 -0.005 0.000 1.157 44 P CA 2.128 65.240 63.100 0.020 0.000 0.880 44 P CB -0.832 30.876 31.700 0.014 0.000 0.791 45 P HA -0.095 nan 4.420 nan 0.000 0.217 45 P C 1.822 179.107 177.300 -0.025 0.000 1.151 45 P CA 1.029 64.082 63.100 -0.079 0.000 0.828 45 P CB -0.414 31.209 31.700 -0.127 0.000 0.788 46 L N -0.712 120.489 121.223 -0.036 0.000 2.027 46 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 46 L C 2.274 179.187 176.870 0.071 0.000 1.074 46 L CA 1.845 56.687 54.840 0.003 0.000 0.745 46 L CB -0.954 41.089 42.059 -0.027 0.000 0.898 46 L HN -0.041 nan 8.230 nan 0.000 0.433 47 A N -1.142 121.717 122.820 0.066 0.000 1.892 47 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 47 A C 2.300 180.062 177.584 0.296 0.000 1.188 47 A CA 2.647 54.817 52.037 0.222 0.000 0.631 47 A CB -1.130 17.921 19.000 0.085 0.000 0.822 47 A HN 0.443 nan 8.150 nan 0.000 0.447 48 T N -1.637 113.017 114.554 0.167 0.000 2.904 48 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 48 T C 2.056 176.894 174.700 0.230 0.000 1.059 48 T CA 1.481 63.603 62.100 0.037 0.000 1.137 48 T CB -0.223 68.500 68.868 -0.240 0.000 0.879 48 T HN 0.589 nan 8.240 nan 0.000 0.467 49 R N 0.058 120.662 120.500 0.174 0.000 2.090 49 R HA 0.098 4.438 4.340 -0.000 0.000 0.228 49 R C 2.280 178.696 176.300 0.193 0.000 1.110 49 R CA 1.009 57.215 56.100 0.176 0.000 0.973 49 R CB -0.268 30.092 30.300 0.100 0.000 0.869 49 R HN 0.367 nan 8.270 nan 0.000 0.440 50 L N 0.508 121.844 121.223 0.188 0.000 2.027 50 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 50 L C 2.424 179.407 176.870 0.189 0.000 1.074 50 L CA 1.114 56.063 54.840 0.182 0.000 0.745 50 L CB -0.423 41.751 42.059 0.192 0.000 0.898 50 L HN 0.251 nan 8.230 nan 0.000 0.433 51 L N -0.296 121.060 121.223 0.222 0.000 2.046 51 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 51 L C 2.904 179.935 176.870 0.269 0.000 1.077 51 L CA 1.224 56.192 54.840 0.214 0.000 0.747 51 L CB -0.687 41.547 42.059 0.292 0.000 0.896 51 L HN 0.251 nan 8.230 nan 0.000 0.432 52 A N -1.093 121.957 122.820 0.383 0.000 1.908 52 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 52 A C 2.278 179.934 177.584 0.119 0.000 1.181 52 A CA 1.887 54.042 52.037 0.196 0.000 0.627 52 A CB -0.966 18.130 19.000 0.160 0.000 0.818 52 A HN 0.549 nan 8.150 nan 0.000 0.445 53 H N -0.392 118.717 119.070 0.065 0.000 2.357 53 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 53 H C 1.527 176.861 175.328 0.010 0.000 1.082 53 H CA 1.578 57.642 56.048 0.028 0.000 1.342 53 H CB 0.070 29.850 29.762 0.029 0.000 1.389 53 H HN 0.242 nan 8.280 nan 0.000 0.511 54 K N 0.870 121.236 120.400 -0.056 0.000 2.147 54 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 54 K C 2.347 178.864 176.600 -0.139 0.000 1.049 54 K CA 0.632 56.832 56.287 -0.145 0.000 0.936 54 K CB -0.297 32.146 32.500 -0.094 0.000 0.722 54 K HN 0.448 nan 8.250 nan 0.000 0.446 55 I N 1.079 121.607 120.570 -0.070 0.000 2.493 55 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 55 I C 1.775 177.847 176.117 -0.074 0.000 1.160 55 I CA 1.005 62.276 61.300 -0.049 0.000 1.445 55 I CB -0.144 37.858 38.000 0.004 0.000 1.086 55 I HN 0.177 nan 8.210 nan 0.000 0.433 56 Q N 0.056 119.791 119.800 -0.109 0.000 2.444 56 Q HA 0.058 4.398 4.340 -0.000 0.000 0.206 56 Q C 0.861 176.783 176.000 -0.129 0.000 0.948 56 Q CA -0.126 55.615 55.803 -0.104 0.000 0.946 56 Q CB 0.226 28.914 28.738 -0.083 0.000 1.027 56 Q HN 0.247 nan 8.270 nan 0.000 0.513 57 S N 1.406 117.007 115.700 -0.165 0.000 2.549 57 S HA 0.050 4.520 4.470 -0.000 0.000 0.286 57 S C -1.664 172.896 174.600 -0.066 0.000 1.314 57 S CA -1.316 56.799 58.200 -0.142 0.000 1.062 57 S CB 0.679 63.796 63.200 -0.139 0.000 0.865 57 S HN 0.046 nan 8.310 nan 0.000 0.498 58 P HA -0.000 nan 4.420 nan 0.000 0.230 58 P C -0.395 176.905 177.300 -0.001 0.000 1.158 58 P CA 0.753 63.845 63.100 -0.014 0.000 0.769 58 P CB 0.067 31.763 31.700 -0.006 0.000 0.807 59 Q N 0.126 119.923 119.800 -0.005 0.000 2.337 59 Q HA 0.076 4.416 4.340 -0.000 0.000 0.255 59 Q C 1.178 177.203 176.000 0.041 0.000 0.997 59 Q CA -0.142 55.676 55.803 0.024 0.000 0.925 59 Q CB 0.981 29.733 28.738 0.024 0.000 1.212 59 Q HN 0.233 nan 8.270 nan 0.000 0.436 60 E N 4.144 124.386 120.200 0.071 0.000 2.049 60 E HA -0.241 4.108 4.350 -0.000 0.000 0.198 60 E C 1.118 177.818 176.600 0.166 0.000 1.007 60 E CA 1.311 57.767 56.400 0.094 0.000 0.809 60 E CB 0.064 29.820 29.700 0.094 0.000 0.749 60 E HN 0.866 nan 8.360 nan 0.000 0.450 61 W N 1.595 122.875 121.300 -0.034 0.000 2.392 61 W HA -0.193 4.467 4.660 -0.000 0.000 0.279 61 W C 1.903 178.391 176.519 -0.052 0.000 1.225 61 W CA 1.276 58.596 57.345 -0.041 0.000 1.233 61 W CB 0.087 29.524 29.460 -0.038 0.000 1.122 61 W HN 0.237 nan 8.180 nan 0.000 0.561 62 E N 0.596 120.746 120.200 -0.083 0.000 2.047 62 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 62 E C 2.364 178.840 176.600 -0.207 0.000 0.987 62 E CA 1.592 57.856 56.400 -0.227 0.000 0.799 62 E CB -0.411 29.212 29.700 -0.127 0.000 0.752 62 E HN 0.161 nan 8.360 nan 0.000 0.449 63 A N 1.508 124.265 122.820 -0.105 0.000 1.865 63 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 63 A C 2.189 179.725 177.584 -0.080 0.000 1.191 63 A CA 1.424 53.413 52.037 -0.080 0.000 0.623 63 A CB -0.640 18.339 19.000 -0.035 0.000 0.826 63 A HN 0.354 nan 8.150 nan 0.000 0.444 64 I N -0.024 120.521 120.570 -0.041 0.000 2.208 64 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 64 I C 2.641 178.663 176.117 -0.158 0.000 1.097 64 I CA 1.776 63.069 61.300 -0.011 0.000 1.363 64 I CB -1.535 36.569 38.000 0.173 0.000 1.051 64 I HN 0.502 nan 8.210 nan 0.000 0.413 65 Q N 0.206 119.754 119.800 -0.419 0.000 2.084 65 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 65 Q C 2.400 178.198 176.000 -0.338 0.000 0.978 65 Q CA 1.859 57.336 55.803 -0.543 0.000 0.844 65 Q CB -0.202 28.020 28.738 -0.860 0.000 0.898 65 Q HN 0.556 nan 8.270 nan 0.000 0.426 66 A N 0.752 123.414 122.820 -0.263 0.000 1.902 66 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 66 A C 2.031 179.571 177.584 -0.073 0.000 1.181 66 A CA 1.072 53.001 52.037 -0.181 0.000 0.623 66 A CB -0.632 18.289 19.000 -0.132 0.000 0.818 66 A HN 0.301 nan 8.150 nan 0.000 0.443 67 L N -0.741 120.463 121.223 -0.032 0.000 2.131 67 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 67 L C 2.704 179.614 176.870 0.065 0.000 1.092 67 L CA 1.609 56.483 54.840 0.055 0.000 0.759 67 L CB -0.634 41.456 42.059 0.050 0.000 0.903 67 L HN 0.352 nan 8.230 nan 0.000 0.435 68 T N -0.788 113.756 114.554 -0.016 0.000 2.777 68 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 68 T C 2.020 176.723 174.700 0.005 0.000 1.040 68 T CA 1.170 63.266 62.100 -0.007 0.000 1.141 68 T CB -0.125 68.658 68.868 -0.143 0.000 0.868 68 T HN 0.047 nan 8.240 nan 0.000 0.444 69 V N 1.911 121.771 119.914 -0.090 0.000 2.255 69 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 69 V C 2.430 178.572 176.094 0.080 0.000 1.051 69 V CA 1.696 63.952 62.300 -0.073 0.000 1.018 69 V CB -0.846 30.811 31.823 -0.277 0.000 0.641 69 V HN 0.347 nan 8.190 nan 0.000 0.445 70 L N 0.468 121.773 121.223 0.137 0.000 2.012 70 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 70 L C 2.502 179.605 176.870 0.388 0.000 1.073 70 L CA 2.640 57.663 54.840 0.305 0.000 0.748 70 L CB -0.830 41.461 42.059 0.386 0.000 0.891 70 L HN 0.518 nan 8.230 nan 0.000 0.431 71 E N -1.203 119.217 120.200 0.366 0.000 2.070 71 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 71 E C 1.906 178.709 176.600 0.339 0.000 1.004 71 E CA 2.139 58.779 56.400 0.400 0.000 0.805 71 E CB -0.218 29.647 29.700 0.274 0.000 0.744 71 E HN 0.628 nan 8.360 nan 0.000 0.451 72 T N 0.089 114.809 114.554 0.276 0.000 2.708 72 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 72 T C 2.013 176.824 174.700 0.185 0.000 1.037 72 T CA 1.366 63.619 62.100 0.254 0.000 1.146 72 T CB -0.455 68.605 68.868 0.319 0.000 0.865 72 T HN 0.355 nan 8.240 nan 0.000 0.435 73 c N 1.220 119.911 118.600 0.152 0.000 2.440 73 c HA 0.079 4.649 4.570 -0.000 0.000 0.278 73 c C 2.809 176.973 174.090 0.122 0.000 1.295 73 c CA 0.314 56.646 56.329 0.004 0.000 1.738 73 c CB -0.994 41.352 42.510 -0.273 0.000 1.987 73 c HN 0.493 nan 8.230 nan 0.000 0.492 74 M N 0.653 120.432 119.600 0.298 0.000 2.229 74 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 74 M C 2.017 178.520 176.300 0.337 0.000 1.063 74 M CA 1.375 56.854 55.300 0.298 0.000 1.114 74 M CB -1.054 31.636 32.600 0.149 0.000 1.387 74 M HN 0.410 nan 8.290 nan 0.000 0.420 75 K N -0.253 120.313 120.400 0.277 0.000 2.442 75 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 75 K C 0.424 177.125 176.600 0.167 0.000 1.042 75 K CA 0.203 56.624 56.287 0.224 0.000 0.958 75 K CB 0.177 32.787 32.500 0.183 0.000 0.766 75 K HN 0.086 nan 8.250 nan 0.000 0.474 76 S N 0.085 115.858 115.700 0.122 0.000 2.608 76 S HA 0.177 4.647 4.470 -0.000 0.000 0.291 76 S C -0.127 174.472 174.600 -0.001 0.000 1.146 76 S CA -1.150 57.078 58.200 0.046 0.000 1.043 76 S CB 0.993 64.186 63.200 -0.011 0.000 1.037 76 S HN 0.425 nan 8.310 nan 0.000 0.520 77 C N 1.414 120.721 119.300 0.012 0.000 2.657 77 C HA 0.744 5.204 4.460 -0.000 0.000 0.420 77 C C 0.764 175.681 174.990 -0.121 0.000 1.323 77 C CA -0.255 58.769 59.018 0.010 0.000 1.894 77 C CB -1.372 26.382 27.740 0.023 0.000 2.681 77 C HN 1.038 nan 8.230 nan 0.000 0.613 78 G N 4.097 112.803 108.800 -0.156 0.000 1.873 78 G HA2 0.113 4.073 3.960 -0.000 0.000 0.199 78 G HA3 0.113 4.073 3.960 -0.000 0.000 0.199 78 G C -0.198 174.619 174.900 -0.138 0.000 1.821 78 G CA 0.057 45.058 45.100 -0.166 0.000 0.955 78 G HN 1.068 nan 8.290 nan 0.000 0.616 79 K N 1.423 121.819 120.400 -0.007 0.000 2.057 79 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 79 K C 2.449 179.050 176.600 0.001 0.000 1.049 79 K CA 1.309 57.620 56.287 0.039 0.000 0.931 79 K CB -0.034 32.484 32.500 0.029 0.000 0.714 79 K HN 0.469 nan 8.250 nan 0.000 0.440 80 R N -0.551 119.942 120.500 -0.013 0.000 2.073 80 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 80 R C 2.326 178.598 176.300 -0.046 0.000 1.134 80 R CA 1.829 57.916 56.100 -0.022 0.000 0.952 80 R CB -0.426 29.870 30.300 -0.006 0.000 0.850 80 R HN 0.236 nan 8.270 nan 0.000 0.433 81 F N 0.785 120.615 119.950 -0.201 0.000 2.113 81 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 81 F C 1.982 177.643 175.800 -0.231 0.000 1.103 81 F CA 1.722 59.572 58.000 -0.249 0.000 1.248 81 F CB -0.407 38.415 39.000 -0.296 0.000 0.999 81 F HN 0.104 nan 8.300 nan 0.000 0.475 82 H N -0.775 118.158 119.070 -0.228 0.000 2.353 82 H HA -0.194 4.362 4.556 -0.000 0.000 0.298 82 H C 1.720 176.824 175.328 -0.375 0.000 1.103 82 H CA 1.328 57.166 56.048 -0.350 0.000 1.293 82 H CB -0.081 29.565 29.762 -0.193 0.000 1.372 82 H HN 0.221 nan 8.280 nan 0.000 0.501 83 D N 0.068 120.388 120.400 -0.133 0.000 2.149 83 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 83 D C 2.085 178.247 176.300 -0.229 0.000 0.972 83 D CA 0.662 54.568 54.000 -0.157 0.000 0.835 83 D CB -0.064 40.678 40.800 -0.097 0.000 0.966 83 D HN 0.360 nan 8.370 nan 0.000 0.476 84 E N 0.384 120.403 120.200 -0.302 0.000 2.077 84 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 84 E C 2.335 178.695 176.600 -0.400 0.000 0.989 84 E CA 0.364 56.572 56.400 -0.321 0.000 0.800 84 E CB -0.247 29.244 29.700 -0.348 0.000 0.746 84 E HN 0.140 nan 8.360 nan 0.000 0.452 85 V N 0.617 120.133 119.914 -0.663 0.000 2.626 85 V HA -0.129 3.991 4.120 -0.000 0.000 0.252 85 V C 2.092 178.041 176.094 -0.242 0.000 1.067 85 V CA 1.697 63.596 62.300 -0.668 0.000 1.081 85 V CB -0.630 30.585 31.823 -1.013 0.000 0.686 85 V HN 0.282 nan 8.190 nan 0.000 0.468 86 G N -0.222 108.408 108.800 -0.282 0.000 3.061 86 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.208 86 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.208 86 G C 0.545 175.306 174.900 -0.231 0.000 1.175 86 G CA -0.121 44.856 45.100 -0.206 0.000 0.812 86 G HN 0.415 nan 8.290 nan 0.000 0.523 87 K N -0.611 119.684 120.400 -0.175 0.000 2.118 87 K HA 0.419 4.739 4.320 -0.000 0.000 0.254 87 K C 0.218 176.755 176.600 -0.105 0.000 0.961 87 K CA -1.002 55.160 56.287 -0.208 0.000 0.876 87 K CB 1.227 33.671 32.500 -0.093 0.000 1.077 87 K HN -0.064 nan 8.250 nan 0.000 0.440 88 F N 1.066 121.040 119.950 0.039 0.000 2.269 88 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 88 F C 2.348 178.163 175.800 0.025 0.000 1.082 88 F CA 1.004 59.022 58.000 0.030 0.000 1.360 88 F CB -0.401 38.608 39.000 0.015 0.000 1.041 88 F HN 0.590 nan 8.300 nan 0.000 0.512 89 R N -0.643 119.971 120.500 0.191 0.000 2.139 89 R HA -0.240 4.100 4.340 -0.000 0.000 0.243 89 R C 2.113 178.503 176.300 0.150 0.000 1.145 89 R CA 1.766 57.946 56.100 0.133 0.000 0.976 89 R CB -0.490 29.868 30.300 0.097 0.000 0.866 89 R HN 0.316 nan 8.270 nan 0.000 0.449 90 F N 0.040 119.998 119.950 0.013 0.000 2.343 90 F HA 0.145 4.672 4.527 -0.000 0.000 0.286 90 F C 1.673 177.501 175.800 0.048 0.000 1.057 90 F CA 0.506 58.511 58.000 0.008 0.000 1.365 90 F CB -0.170 38.800 39.000 -0.050 0.000 1.114 90 F HN -0.101 nan 8.300 nan 0.000 0.545 91 L N 0.655 121.938 121.223 0.100 0.000 2.043 91 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 91 L C 2.082 178.932 176.870 -0.033 0.000 1.075 91 L CA 1.427 56.305 54.840 0.062 0.000 0.752 91 L CB -1.001 41.198 42.059 0.233 0.000 0.891 91 L HN 0.173 nan 8.230 nan 0.000 0.432 92 N N -0.272 118.428 118.700 0.001 0.000 2.149 92 N HA -0.180 4.559 4.740 -0.000 0.000 0.188 92 N C 1.768 177.167 175.510 -0.184 0.000 1.019 92 N CA 1.081 54.081 53.050 -0.082 0.000 0.857 92 N CB -0.219 38.230 38.487 -0.063 0.000 0.997 92 N HN 0.350 nan 8.380 nan 0.000 0.426 93 E N 0.664 120.725 120.200 -0.231 0.000 2.106 93 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 93 E C 2.190 178.630 176.600 -0.266 0.000 0.984 93 E CA 0.406 56.649 56.400 -0.262 0.000 0.806 93 E CB -0.284 29.232 29.700 -0.306 0.000 0.750 93 E HN 0.429 nan 8.360 nan 0.000 0.458 94 L N 0.210 121.244 121.223 -0.316 0.000 2.109 94 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 94 L C 2.489 179.300 176.870 -0.098 0.000 1.086 94 L CA 0.676 55.407 54.840 -0.182 0.000 0.760 94 L CB -0.363 41.627 42.059 -0.115 0.000 0.910 94 L HN 0.056 nan 8.230 nan 0.000 0.437 95 I N -0.122 120.387 120.570 -0.102 0.000 2.315 95 I HA -0.256 3.913 4.170 -0.000 0.000 0.248 95 I C 2.487 178.544 176.117 -0.099 0.000 1.117 95 I CA 1.213 62.469 61.300 -0.074 0.000 1.404 95 I CB -0.203 37.753 38.000 -0.072 0.000 1.071 95 I HN 0.169 nan 8.210 nan 0.000 0.419 96 K N 0.287 120.570 120.400 -0.194 0.000 2.103 96 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 96 K C 2.025 178.617 176.600 -0.013 0.000 1.048 96 K CA 1.272 57.447 56.287 -0.187 0.000 0.930 96 K CB -0.144 32.208 32.500 -0.246 0.000 0.716 96 K HN 0.180 nan 8.250 nan 0.000 0.444 97 V N 0.908 120.799 119.914 -0.037 0.000 2.427 97 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 97 V C 2.070 178.171 176.094 0.011 0.000 1.051 97 V CA 1.741 64.035 62.300 -0.010 0.000 1.048 97 V CB -0.189 31.618 31.823 -0.028 0.000 0.666 97 V HN 0.249 nan 8.190 nan 0.000 0.456 98 V N -3.222 116.698 119.914 0.010 0.000 3.650 98 V HA 0.279 4.399 4.120 -0.000 0.000 0.271 98 V C 0.725 176.840 176.094 0.034 0.000 1.281 98 V CA 0.048 62.359 62.300 0.018 0.000 1.120 98 V CB -0.072 31.758 31.823 0.011 0.000 0.856 98 V HN 0.370 nan 8.190 nan 0.000 0.443 99 S N 2.063 117.804 115.700 0.068 0.000 2.442 99 S HA 0.485 4.955 4.470 -0.000 0.000 0.297 99 S C -1.868 172.789 174.600 0.095 0.000 1.131 99 S CA -0.716 57.543 58.200 0.098 0.000 1.092 99 S CB 1.544 64.853 63.200 0.182 0.000 0.998 99 S HN 0.204 nan 8.310 nan 0.000 0.478 100 P HA -0.134 nan 4.420 nan 0.000 0.220 100 P C 1.219 178.507 177.300 -0.021 0.000 1.144 100 P CA 0.880 63.986 63.100 0.011 0.000 0.800 100 P CB 0.218 31.916 31.700 -0.004 0.000 0.772 101 K N -2.223 118.154 120.400 -0.039 0.000 2.288 101 K HA -0.115 4.204 4.320 -0.000 0.000 0.201 101 K C 0.908 177.274 176.600 -0.390 0.000 1.048 101 K CA 1.146 57.303 56.287 -0.216 0.000 0.956 101 K CB -0.076 32.265 32.500 -0.265 0.000 0.746 101 K HN 0.123 nan 8.250 nan 0.000 0.461 102 Y N -0.679 119.613 120.300 -0.014 0.000 2.901 102 Y HA 0.194 4.744 4.550 -0.000 0.000 0.160 102 Y C 1.480 177.374 175.900 -0.011 0.000 0.910 102 Y CA -0.251 57.841 58.100 -0.013 0.000 1.697 102 Y CB 0.259 38.710 38.460 -0.015 0.000 1.198 102 Y HN -0.250 nan 8.280 nan 0.000 0.416 103 L N -0.219 121.110 121.223 0.177 0.000 2.664 103 L HA 0.284 4.624 4.340 -0.000 0.000 0.233 103 L C 2.133 179.034 176.870 0.051 0.000 1.113 103 L CA 0.502 55.392 54.840 0.082 0.000 0.896 103 L CB -0.321 41.774 42.059 0.059 0.000 1.163 103 L HN 0.519 nan 8.230 nan 0.000 0.497 104 G N 0.896 109.731 108.800 0.058 0.000 2.469 104 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 104 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 104 G C 1.762 176.674 174.900 0.019 0.000 1.150 104 G CA 1.277 46.398 45.100 0.035 0.000 0.763 104 G HN 0.489 nan 8.290 nan 0.000 0.561 105 S N 0.386 116.094 115.700 0.014 0.000 2.507 105 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 105 S C 1.932 176.536 174.600 0.006 0.000 0.988 105 S CA 0.758 58.961 58.200 0.005 0.000 0.944 105 S CB -0.123 63.076 63.200 -0.002 0.000 0.762 105 S HN 0.559 nan 8.310 nan 0.000 0.526 106 R N 0.467 120.973 120.500 0.010 0.000 2.397 106 R HA 0.248 4.588 4.340 -0.000 0.000 0.241 106 R C -0.328 175.977 176.300 0.010 0.000 0.914 106 R CA -0.007 56.099 56.100 0.009 0.000 1.071 106 R CB 0.152 30.458 30.300 0.010 0.000 1.116 106 R HN 0.230 nan 8.270 nan 0.000 0.524 107 T N 1.828 116.388 114.554 0.011 0.000 2.829 107 T HA 0.177 4.527 4.350 -0.000 0.000 0.282 107 T C 0.282 174.988 174.700 0.010 0.000 0.990 107 T CA -0.535 61.571 62.100 0.010 0.000 1.028 107 T CB 1.841 70.715 68.868 0.011 0.000 0.951 107 T HN 0.206 nan 8.240 nan 0.000 0.460 108 S N 1.874 117.582 115.700 0.013 0.000 2.573 108 S HA 0.070 4.540 4.470 -0.000 0.000 0.277 108 S C 1.194 175.801 174.600 0.012 0.000 1.346 108 S CA -0.423 57.785 58.200 0.013 0.000 1.034 108 S CB 0.694 63.905 63.200 0.019 0.000 0.879 108 S HN 0.708 nan 8.310 nan 0.000 0.528 109 E N 1.379 121.585 120.200 0.010 0.000 2.160 109 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 109 E C 1.887 178.495 176.600 0.012 0.000 0.991 109 E CA 1.465 57.870 56.400 0.008 0.000 0.810 109 E CB -0.152 29.550 29.700 0.004 0.000 0.742 109 E HN 0.790 nan 8.360 nan 0.000 0.466 110 K N -0.276 120.135 120.400 0.017 0.000 2.009 110 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 110 K C 1.937 178.554 176.600 0.028 0.000 1.049 110 K CA 1.601 57.903 56.287 0.025 0.000 0.929 110 K CB -0.152 32.368 32.500 0.033 0.000 0.714 110 K HN 0.046 nan 8.250 nan 0.000 0.440 111 V N 1.816 121.746 119.914 0.028 0.000 2.295 111 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 111 V C 2.244 178.348 176.094 0.016 0.000 1.049 111 V CA 1.861 64.176 62.300 0.025 0.000 1.024 111 V CB -0.390 31.446 31.823 0.021 0.000 0.648 111 V HN 0.367 nan 8.190 nan 0.000 0.447 112 K N 0.232 120.640 120.400 0.013 0.000 2.002 112 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 112 K C 1.943 178.549 176.600 0.010 0.000 1.048 112 K CA 2.069 58.362 56.287 0.010 0.000 0.930 112 K CB -0.406 32.099 32.500 0.009 0.000 0.714 112 K HN 0.539 nan 8.250 nan 0.000 0.438 113 N N 0.737 119.443 118.700 0.010 0.000 2.223 113 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 113 N C 1.764 177.277 175.510 0.005 0.000 1.016 113 N CA 0.754 53.809 53.050 0.008 0.000 0.863 113 N CB 0.059 38.549 38.487 0.005 0.000 0.983 113 N HN 0.155 nan 8.380 nan 0.000 0.429 114 K N 1.247 121.652 120.400 0.007 0.000 2.057 114 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 114 K C 1.823 178.407 176.600 -0.026 0.000 1.050 114 K CA 0.946 57.233 56.287 0.001 0.000 0.935 114 K CB 0.008 32.520 32.500 0.020 0.000 0.715 114 K HN 0.119 nan 8.250 nan 0.000 0.439 115 I N 1.229 121.791 120.570 -0.014 0.000 2.179 115 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 115 I C 2.160 178.254 176.117 -0.039 0.000 1.088 115 I CA 1.179 62.462 61.300 -0.028 0.000 1.357 115 I CB -0.215 37.788 38.000 0.004 0.000 1.051 115 I HN 0.195 nan 8.210 nan 0.000 0.409 116 L N 0.010 121.242 121.223 0.015 0.000 2.083 116 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 116 L C 2.601 179.528 176.870 0.094 0.000 1.083 116 L CA 1.126 56.024 54.840 0.097 0.000 0.752 116 L CB -0.633 41.480 42.059 0.089 0.000 0.899 116 L HN 0.242 nan 8.230 nan 0.000 0.433 117 E N 0.223 120.426 120.200 0.005 0.000 2.107 117 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 117 E C 2.376 178.882 176.600 -0.157 0.000 0.982 117 E CA 0.888 57.275 56.400 -0.022 0.000 0.809 117 E CB -0.131 29.556 29.700 -0.021 0.000 0.756 117 E HN 0.482 nan 8.360 nan 0.000 0.459 118 L N 0.372 121.414 121.223 -0.302 0.000 2.017 118 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 118 L C 2.589 178.772 176.870 -1.144 0.000 1.073 118 L CA 0.865 55.265 54.840 -0.735 0.000 0.745 118 L CB -0.449 41.161 42.059 -0.748 0.000 0.894 118 L HN 0.124 nan 8.230 nan 0.000 0.432 119 L N -1.451 119.363 121.223 -0.680 0.000 2.012 119 L HA -0.307 4.032 4.340 -0.000 0.000 0.210 119 L C 2.636 179.258 176.870 -0.414 0.000 1.073 119 L CA 1.579 56.201 54.840 -0.363 0.000 0.748 119 L CB -0.760 41.342 42.059 0.073 0.000 0.891 119 L HN 0.235 nan 8.230 nan 0.000 0.431 120 Y N 1.003 120.942 120.300 -0.602 0.000 2.128 120 Y HA -0.337 4.213 4.550 -0.000 0.000 0.284 120 Y C 2.982 178.637 175.900 -0.409 0.000 1.154 120 Y CA 1.729 59.365 58.100 -0.773 0.000 1.149 120 Y CB -0.405 37.753 38.460 -0.503 0.000 0.976 120 Y HN 0.294 nan 8.280 nan 0.000 0.505 121 S N -0.455 115.029 115.700 -0.360 0.000 2.383 121 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 121 S C 1.829 176.319 174.600 -0.183 0.000 1.030 121 S CA 1.354 59.381 58.200 -0.288 0.000 1.002 121 S CB -1.132 61.955 63.200 -0.188 0.000 0.829 121 S HN 0.626 nan 8.310 nan 0.000 0.467 122 W N 2.807 123.995 121.300 -0.186 0.000 2.402 122 W HA 0.061 4.721 4.660 -0.000 0.000 0.286 122 W C 2.962 179.339 176.519 -0.237 0.000 1.221 122 W CA 1.297 58.538 57.345 -0.173 0.000 1.257 122 W CB -1.865 27.533 29.460 -0.104 0.000 1.120 122 W HN 0.638 nan 8.180 nan 0.000 0.551 123 T N -1.949 112.513 114.554 -0.153 0.000 2.867 123 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 123 T C 1.823 176.379 174.700 -0.240 0.000 1.057 123 T CA 1.635 63.609 62.100 -0.210 0.000 1.136 123 T CB -0.839 67.833 68.868 -0.328 0.000 0.874 123 T HN -0.066 nan 8.240 nan 0.000 0.466 124 V N 1.577 121.278 119.914 -0.356 0.000 2.346 124 V HA 0.174 4.294 4.120 -0.000 0.000 0.244 124 V C 3.076 179.090 176.094 -0.134 0.000 1.037 124 V CA 1.649 63.790 62.300 -0.266 0.000 1.029 124 V CB -1.265 30.361 31.823 -0.329 0.000 0.663 124 V HN 0.640 nan 8.190 nan 0.000 0.454 125 G N -0.433 108.313 108.800 -0.091 0.000 2.511 125 G HA2 0.038 3.998 3.960 -0.000 0.000 0.217 125 G HA3 0.038 3.998 3.960 -0.000 0.000 0.217 125 G C 0.790 175.645 174.900 -0.074 0.000 1.133 125 G CA 0.226 45.299 45.100 -0.044 0.000 0.792 125 G HN 0.483 nan 8.290 nan 0.000 0.539 126 L N 0.943 122.113 121.223 -0.089 0.000 2.678 126 L HA 0.286 4.625 4.340 -0.000 0.000 0.250 126 L C -1.771 175.033 176.870 -0.110 0.000 1.455 126 L CA -1.380 53.370 54.840 -0.150 0.000 0.823 126 L CB 2.160 44.053 42.059 -0.277 0.000 1.107 126 L HN -0.108 nan 8.230 nan 0.000 0.514 127 P HA -0.172 nan 4.420 nan 0.000 0.219 127 P C 0.877 178.142 177.300 -0.057 0.000 1.146 127 P CA 1.233 64.295 63.100 -0.063 0.000 0.808 127 P CB 0.318 31.988 31.700 -0.051 0.000 0.779 128 E N -0.032 120.126 120.200 -0.069 0.000 2.268 128 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 128 E C 0.670 177.226 176.600 -0.072 0.000 0.995 128 E CA 0.737 57.100 56.400 -0.062 0.000 0.836 128 E CB -0.920 28.743 29.700 -0.063 0.000 0.763 128 E HN 0.328 nan 8.360 nan 0.000 0.491 129 E N 1.632 121.775 120.200 -0.094 0.000 1.852 129 E HA 0.003 4.353 4.350 -0.000 0.000 0.276 129 E C 1.148 177.706 176.600 -0.069 0.000 1.163 129 E CA 0.032 56.369 56.400 -0.104 0.000 1.117 129 E CB 0.508 30.123 29.700 -0.141 0.000 1.124 129 E HN 0.253 nan 8.360 nan 0.000 0.458 130 V N -0.095 119.785 119.914 -0.058 0.000 2.568 130 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 130 V C 1.712 177.801 176.094 -0.009 0.000 1.072 130 V CA 1.285 63.572 62.300 -0.021 0.000 1.084 130 V CB -0.434 31.382 31.823 -0.012 0.000 0.676 130 V HN 0.235 nan 8.190 nan 0.000 0.469 131 K N 0.203 120.542 120.400 -0.102 0.000 2.288 131 K HA 0.207 4.527 4.320 -0.000 0.000 0.201 131 K C 2.027 178.638 176.600 0.018 0.000 1.048 131 K CA 1.405 57.593 56.287 -0.165 0.000 0.956 131 K CB -0.233 31.795 32.500 -0.788 0.000 0.746 131 K HN 0.504 nan 8.250 nan 0.000 0.461 132 I N 0.888 121.470 120.570 0.021 0.000 2.252 132 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 132 I C 2.454 178.678 176.117 0.178 0.000 1.102 132 I CA 1.015 62.394 61.300 0.132 0.000 1.385 132 I CB -0.374 37.707 38.000 0.134 0.000 1.064 132 I HN 0.126 nan 8.210 nan 0.000 0.414 133 A N 0.338 123.233 122.820 0.124 0.000 1.930 133 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 133 A C 2.301 180.006 177.584 0.202 0.000 1.175 133 A CA 1.724 53.850 52.037 0.148 0.000 0.627 133 A CB -0.553 18.497 19.000 0.084 0.000 0.815 133 A HN 0.497 nan 8.150 nan 0.000 0.443 134 E N 0.028 120.346 120.200 0.197 0.000 2.047 134 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 134 E C 2.156 178.894 176.600 0.230 0.000 0.987 134 E CA 1.044 57.574 56.400 0.217 0.000 0.799 134 E CB -0.288 29.582 29.700 0.283 0.000 0.752 134 E HN 0.504 nan 8.360 nan 0.000 0.449 135 A N 0.414 123.417 122.820 0.306 0.000 1.883 135 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 135 A C 2.105 179.817 177.584 0.213 0.000 1.186 135 A CA 1.707 53.900 52.037 0.259 0.000 0.624 135 A CB -1.103 18.085 19.000 0.314 0.000 0.822 135 A HN 0.593 nan 8.150 nan 0.000 0.444 136 Y N 0.336 120.709 120.300 0.122 0.000 2.242 136 Y HA -0.193 4.356 4.550 -0.000 0.000 0.291 136 Y C 2.578 178.528 175.900 0.083 0.000 1.137 136 Y CA 2.046 60.206 58.100 0.100 0.000 1.181 136 Y CB -0.052 38.475 38.460 0.112 0.000 0.989 136 Y HN 0.331 nan 8.280 nan 0.000 0.527 137 Q N -0.398 119.497 119.800 0.158 0.000 2.167 137 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 137 Q C 2.443 178.440 176.000 -0.005 0.000 0.970 137 Q CA 1.651 57.493 55.803 0.064 0.000 0.855 137 Q CB -0.490 28.310 28.738 0.104 0.000 0.911 137 Q HN 0.620 nan 8.270 nan 0.000 0.438 138 M N 0.199 119.809 119.600 0.016 0.000 2.086 138 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 138 M C 1.902 178.174 176.300 -0.048 0.000 1.067 138 M CA 1.288 56.582 55.300 -0.009 0.000 1.116 138 M CB -0.026 32.575 32.600 0.001 0.000 1.348 138 M HN 0.145 nan 8.290 nan 0.000 0.407 139 L N 0.013 121.188 121.223 -0.079 0.000 2.079 139 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 139 L C 2.360 179.126 176.870 -0.174 0.000 1.081 139 L CA 1.406 56.169 54.840 -0.127 0.000 0.752 139 L CB -0.684 41.281 42.059 -0.156 0.000 0.896 139 L HN 0.332 nan 8.230 nan 0.000 0.433 140 K N 0.095 120.358 120.400 -0.228 0.000 2.062 140 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 140 K C 2.154 178.698 176.600 -0.093 0.000 1.051 140 K CA 1.022 57.200 56.287 -0.182 0.000 0.941 140 K CB -0.031 32.362 32.500 -0.177 0.000 0.719 140 K HN 0.219 nan 8.250 nan 0.000 0.440 141 K N 0.678 121.038 120.400 -0.066 0.000 2.097 141 K HA -0.116 4.203 4.320 -0.000 0.000 0.206 141 K C 1.937 178.515 176.600 -0.036 0.000 1.049 141 K CA 1.012 57.277 56.287 -0.037 0.000 0.933 141 K CB 0.080 32.567 32.500 -0.022 0.000 0.717 141 K HN 0.108 nan 8.250 nan 0.000 0.442 142 Q N -0.561 119.215 119.800 -0.041 0.000 2.444 142 Q HA 0.013 4.353 4.340 -0.000 0.000 0.206 142 Q C 1.001 176.980 176.000 -0.035 0.000 0.948 142 Q CA 0.823 56.607 55.803 -0.031 0.000 0.946 142 Q CB 0.843 29.567 28.738 -0.023 0.000 1.027 142 Q HN 0.595 nan 8.270 nan 0.000 0.513 143 G N 0.761 109.532 108.800 -0.048 0.000 2.159 143 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 143 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 143 G C 0.868 175.737 174.900 -0.052 0.000 0.977 143 G CA 0.404 45.476 45.100 -0.047 0.000 0.652 143 G HN 0.326 nan 8.290 nan 0.000 0.531 144 I N 0.404 120.937 120.570 -0.063 0.000 2.133 144 I HA -0.014 4.156 4.170 -0.000 0.000 0.238 144 I C 1.880 177.950 176.117 -0.078 0.000 1.074 144 I CA 1.003 62.268 61.300 -0.058 0.000 1.342 144 I CB -1.458 36.509 38.000 -0.055 0.000 1.053 144 I HN 0.055 nan 8.210 nan 0.000 0.404 145 V N 3.907 123.740 119.914 -0.135 0.000 2.421 145 V HA -0.008 4.112 4.120 -0.000 0.000 0.271 145 V C 0.598 176.628 176.094 -0.107 0.000 1.031 145 V CA -0.151 62.056 62.300 -0.155 0.000 1.032 145 V CB -0.477 31.140 31.823 -0.344 0.000 1.009 145 V HN 0.335 nan 8.190 nan 0.000 0.477 146 K N 0.000 120.359 120.400 -0.069 0.000 2.780 146 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 146 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 146 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543