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 1id5_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR EVAEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcGYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.320 61.300 0.033 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 17 V N 5.451 125.394 119.914 0.048 0.000 2.607 17 V HA 0.352 4.472 4.120 0.000 0.000 0.289 17 V C 1.078 177.203 176.094 0.052 0.000 1.053 17 V CA -0.244 62.083 62.300 0.046 0.000 0.996 17 V CB 1.254 33.105 31.823 0.047 0.000 0.995 17 V HN 0.903 nan 8.190 nan 0.000 0.476 18 E N 1.587 121.811 120.200 0.041 0.000 2.476 18 E HA -0.183 4.167 4.350 0.000 0.000 0.251 18 E C 0.338 176.963 176.600 0.042 0.000 1.130 18 E CA 0.872 57.296 56.400 0.040 0.000 0.736 18 E CB -1.079 28.652 29.700 0.052 0.000 1.298 18 E HN 1.055 nan 8.360 nan 0.000 0.400 19 G N -0.458 108.359 108.800 0.028 0.000 2.887 19 G HA2 0.711 4.671 3.960 0.000 0.000 0.277 19 G HA3 0.711 4.671 3.960 0.000 0.000 0.277 19 G C -0.560 174.341 174.900 0.002 0.000 1.346 19 G CA -0.182 44.927 45.100 0.016 0.000 1.058 19 G HN 0.228 nan 8.290 nan 0.000 0.535 20 Q N -0.724 119.069 119.800 -0.013 0.000 2.528 20 Q HA 0.450 4.790 4.340 0.000 0.000 0.289 20 Q C -1.633 174.343 176.000 -0.039 0.000 1.091 20 Q CA -1.005 54.789 55.803 -0.015 0.000 0.797 20 Q CB 1.742 30.477 28.738 -0.005 0.000 1.466 20 Q HN 0.277 nan 8.270 nan 0.000 0.436 21 D N 1.045 121.429 120.400 -0.026 0.000 2.488 21 D HA 0.290 4.930 4.640 0.000 0.000 0.238 21 D C -0.581 175.686 176.300 -0.055 0.000 1.138 21 D CA 0.516 54.492 54.000 -0.040 0.000 0.873 21 D CB 0.875 41.685 40.800 0.016 0.000 1.183 21 D HN 0.627 nan 8.370 nan 0.000 0.458 22 A N 2.849 125.593 122.820 -0.127 0.000 2.316 22 A HA 0.302 4.622 4.320 0.000 0.000 0.284 22 A C 0.356 177.941 177.584 0.001 0.000 1.115 22 A CA -0.582 51.381 52.037 -0.124 0.000 0.812 22 A CB 0.466 19.318 19.000 -0.247 0.000 1.064 22 A HN 0.535 nan 8.150 nan 0.000 0.489 23 E N 0.112 120.320 120.200 0.014 0.000 2.390 23 E HA 0.317 4.667 4.350 0.000 0.000 0.261 23 E C 0.278 176.958 176.600 0.132 0.000 1.076 23 E CA -0.385 56.062 56.400 0.078 0.000 0.905 23 E CB 1.169 30.880 29.700 0.018 0.000 0.984 23 E HN 0.622 nan 8.360 nan 0.000 0.427 24 V N 0.873 120.883 119.914 0.159 0.000 2.924 24 V HA 0.406 4.526 4.120 0.000 0.000 0.305 24 V C 1.107 177.271 176.094 0.116 0.000 1.073 24 V CA 0.628 63.054 62.300 0.211 0.000 1.098 24 V CB 0.484 32.336 31.823 0.050 0.000 1.000 24 V HN 0.937 nan 8.190 nan 0.000 0.484 25 G N 2.791 111.673 108.800 0.135 0.000 2.189 25 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 25 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 25 G C 0.540 175.337 174.900 -0.172 0.000 0.975 25 G CA 0.895 45.992 45.100 -0.006 0.000 0.644 25 G HN 1.528 nan 8.290 nan 0.000 0.537 26 L N 1.048 122.168 121.223 -0.172 0.000 2.042 26 L HA 0.328 4.668 4.340 0.000 0.000 0.210 26 L C 1.744 178.277 176.870 -0.562 0.000 1.076 26 L CA 2.864 57.531 54.840 -0.288 0.000 0.749 26 L CB -0.023 41.902 42.059 -0.222 0.000 0.893 26 L HN 0.432 nan 8.230 nan 0.000 0.432 27 S N -0.966 114.365 115.700 -0.615 0.000 2.080 27 S HA 0.397 4.867 4.470 0.000 0.000 0.162 27 S C -1.788 172.225 174.600 -0.979 0.000 1.618 27 S CA -1.273 56.309 58.200 -1.031 0.000 1.200 27 S CB 0.297 63.082 63.200 -0.692 0.000 1.135 27 S HN 0.085 nan 8.310 nan 0.000 0.455 28 P HA -0.072 nan 4.420 nan 0.000 0.218 28 P C 0.544 177.731 177.300 -0.188 0.000 1.146 28 P CA 1.000 63.844 63.100 -0.427 0.000 0.813 28 P CB -0.080 31.482 31.700 -0.230 0.000 0.778 29 W N -1.810 119.508 121.300 0.030 0.000 3.290 29 W HA 0.398 5.058 4.660 0.001 0.000 0.287 29 W C 0.386 176.943 176.519 0.062 0.000 1.288 29 W CA -0.556 56.817 57.345 0.046 0.000 1.725 29 W CB -1.382 28.097 29.460 0.031 0.000 1.103 29 W HN -0.170 nan 8.180 nan 0.000 0.670 30 Q N 2.491 122.293 119.800 0.004 0.000 2.332 30 Q HA 0.342 4.682 4.340 0.000 0.000 0.263 30 Q C -0.597 175.540 176.000 0.228 0.000 0.979 30 Q CA -0.086 55.780 55.803 0.105 0.000 0.885 30 Q CB 1.358 30.059 28.738 -0.062 0.000 1.218 30 Q HN 0.191 nan 8.270 nan 0.000 0.405 31 V N 4.728 124.814 119.914 0.285 0.000 2.888 31 V HA 0.563 4.683 4.120 0.000 0.000 0.309 31 V C -1.292 174.989 176.094 0.311 0.000 1.114 31 V CA -0.875 61.586 62.300 0.268 0.000 0.940 31 V CB 2.290 34.232 31.823 0.198 0.000 1.021 31 V HN 0.924 nan 8.190 nan 0.000 0.426 32 M N 5.652 125.393 119.600 0.236 0.000 2.113 32 M HA 0.435 4.915 4.480 0.000 0.000 0.352 32 M C -1.068 175.378 176.300 0.243 0.000 1.170 32 M CA -0.745 54.687 55.300 0.220 0.000 1.053 32 M CB 1.450 34.082 32.600 0.053 0.000 1.601 32 M HN 0.636 nan 8.290 nan 0.000 0.459 33 L N 5.769 127.124 121.223 0.220 0.000 2.288 33 L HA 0.449 4.789 4.340 0.000 0.000 0.283 33 L C -1.287 175.674 176.870 0.152 0.000 1.072 33 L CA 0.240 55.182 54.840 0.170 0.000 0.862 33 L CB -0.327 41.790 42.059 0.096 0.000 1.245 33 L HN 0.413 nan 8.230 nan 0.000 0.432 34 F N 3.636 123.585 119.950 -0.003 0.000 2.375 34 F HA 0.567 5.094 4.527 -0.000 0.000 0.317 34 F C 0.658 176.454 175.800 -0.007 0.000 1.124 34 F CA -0.428 57.564 58.000 -0.013 0.000 1.050 34 F CB 0.860 39.846 39.000 -0.023 0.000 1.314 34 F HN 0.355 nan 8.300 nan 0.000 0.511 35 R N 1.415 121.933 120.500 0.030 0.000 2.343 35 R HA 0.227 4.567 4.340 0.000 0.000 0.320 35 R C 0.890 177.256 176.300 0.110 0.000 0.956 35 R CA -0.530 55.587 56.100 0.029 0.000 0.836 35 R CB 1.216 31.482 30.300 -0.057 0.000 1.151 35 R HN 0.717 nan 8.270 nan 0.000 0.450 36 K N 3.568 124.020 120.400 0.086 0.000 2.218 36 K HA -0.055 4.265 4.320 0.000 0.000 0.205 36 K C -1.222 175.415 176.600 0.062 0.000 1.046 36 K CA 0.631 56.964 56.287 0.076 0.000 0.933 36 K CB -0.748 31.777 32.500 0.042 0.000 0.728 36 K HN 0.492 nan 8.250 nan 0.000 0.454 37 P HA -0.143 nan 4.420 nan 0.000 0.276 37 P C -0.885 176.439 177.300 0.040 0.000 1.248 37 P CA 0.827 63.937 63.100 0.017 0.000 0.834 37 P CB 0.151 31.853 31.700 0.003 0.000 0.888 38 Q N 0.557 120.399 119.800 0.070 0.000 2.390 38 Q HA 0.465 4.805 4.340 0.000 0.000 0.249 38 Q C 0.097 176.183 176.000 0.144 0.000 0.996 38 Q CA -0.519 55.385 55.803 0.168 0.000 0.899 38 Q CB -0.014 28.828 28.738 0.174 0.000 1.216 38 Q HN 0.601 nan 8.270 nan 0.000 0.465 39 E N 0.759 120.928 120.200 -0.050 0.000 2.390 39 E HA 0.607 4.957 4.350 0.000 0.000 0.280 39 E C -1.235 174.675 176.600 -1.150 0.000 0.992 39 E CA -1.055 55.103 56.400 -0.402 0.000 0.790 39 E CB 1.172 30.751 29.700 -0.202 0.000 1.248 39 E HN 0.493 nan 8.360 nan 0.000 0.447 40 L N 2.483 122.986 121.223 -1.201 0.000 2.397 40 L HA 0.277 4.617 4.340 0.000 0.000 0.271 40 L C -0.266 176.338 176.870 -0.445 0.000 1.148 40 L CA 0.049 54.256 54.840 -1.054 0.000 0.825 40 L CB 1.004 42.751 42.059 -0.520 0.000 1.117 40 L HN 0.806 nan 8.230 nan 0.000 0.456 41 L N 2.529 123.576 121.223 -0.294 0.000 2.885 41 L HA 0.578 4.918 4.340 0.000 0.000 0.251 41 L C 0.326 177.168 176.870 -0.045 0.000 1.071 41 L CA -0.120 54.638 54.840 -0.137 0.000 0.956 41 L CB -0.321 41.666 42.059 -0.119 0.000 1.483 41 L HN 0.589 nan 8.230 nan 0.000 0.525 42 c N -0.375 118.219 118.600 -0.011 0.000 3.312 42 c HA 0.777 5.347 4.570 0.000 0.000 0.332 42 c C 0.383 174.540 174.090 0.112 0.000 1.340 42 c CA -0.489 55.865 56.329 0.043 0.000 1.265 42 c CB 1.368 43.875 42.510 -0.005 0.000 1.563 42 c HN 0.629 nan 8.230 nan 0.000 0.471 43 G N 0.544 109.425 108.800 0.135 0.000 2.451 43 G HA2 0.813 4.773 3.960 0.000 0.000 0.303 43 G HA3 0.813 4.773 3.960 0.000 0.000 0.303 43 G C -0.641 174.359 174.900 0.166 0.000 1.166 43 G CA 0.507 45.722 45.100 0.193 0.000 0.884 43 G HN 1.492 nan 8.290 nan 0.000 0.514 44 A N -0.171 122.771 122.820 0.203 0.000 2.588 44 A HA 0.904 5.224 4.320 0.000 0.000 0.290 44 A C -0.290 177.427 177.584 0.221 0.000 1.136 44 A CA -0.019 52.132 52.037 0.189 0.000 0.681 44 A CB 1.431 20.536 19.000 0.175 0.000 1.282 44 A HN 1.993 nan 8.150 nan 0.000 0.421 45 S N -0.550 115.282 115.700 0.220 0.000 2.549 45 S HA 0.651 5.121 4.470 0.000 0.000 0.280 45 S C -1.250 173.490 174.600 0.233 0.000 1.109 45 S CA -0.543 57.811 58.200 0.258 0.000 0.905 45 S CB 1.394 64.741 63.200 0.245 0.000 1.081 45 S HN 1.578 nan 8.310 nan 0.000 0.477 46 L N 3.438 124.820 121.223 0.265 0.000 2.295 46 L HA 0.504 4.844 4.340 0.000 0.000 0.288 46 L C 0.636 177.607 176.870 0.169 0.000 1.079 46 L CA -0.426 54.543 54.840 0.216 0.000 0.830 46 L CB 0.201 42.389 42.059 0.215 0.000 1.200 46 L HN 0.837 nan 8.230 nan 0.000 0.438 47 I N 1.082 121.742 120.570 0.150 0.000 3.883 47 I HA 0.371 4.541 4.170 0.000 0.000 0.326 47 I C 0.560 176.727 176.117 0.084 0.000 1.283 47 I CA 0.073 61.424 61.300 0.086 0.000 1.161 47 I CB 0.052 38.105 38.000 0.090 0.000 1.012 47 I HN 0.579 nan 8.210 nan 0.000 0.421 48 S N 0.950 116.728 115.700 0.130 0.000 2.636 48 S HA 0.102 4.572 4.470 0.000 0.000 0.266 48 S C 0.035 174.699 174.600 0.107 0.000 1.147 48 S CA -0.050 58.224 58.200 0.122 0.000 0.815 48 S CB 0.987 64.321 63.200 0.225 0.000 1.119 48 S HN 0.433 nan 8.310 nan 0.000 0.470 49 D N 0.776 121.222 120.400 0.076 0.000 2.310 49 D HA -0.079 4.561 4.640 0.000 0.000 0.212 49 D C 1.176 177.498 176.300 0.036 0.000 0.965 49 D CA 0.639 54.668 54.000 0.049 0.000 0.879 49 D CB 0.027 40.849 40.800 0.036 0.000 0.921 49 D HN 0.481 nan 8.370 nan 0.000 0.510 50 R N -1.715 118.816 120.500 0.052 0.000 2.517 50 R HA 0.159 4.499 4.340 0.000 0.000 0.265 50 R C -0.513 175.640 176.300 -0.244 0.000 0.921 50 R CA -0.366 55.671 56.100 -0.105 0.000 1.054 50 R CB 0.713 30.909 30.300 -0.173 0.000 1.340 50 R HN -0.031 nan 8.270 nan 0.000 0.551 51 W N 0.393 121.717 121.300 0.041 0.000 2.573 51 W HA 0.478 5.138 4.660 0.001 0.000 0.326 51 W C -0.723 175.838 176.519 0.071 0.000 1.049 51 W CA -0.631 56.746 57.345 0.054 0.000 1.220 51 W CB 1.785 31.266 29.460 0.036 0.000 1.373 51 W HN -0.355 nan 8.180 nan 0.000 0.507 52 V N 5.092 125.203 119.914 0.329 0.000 2.417 52 V HA 0.375 4.495 4.120 0.000 0.000 0.291 52 V C -0.608 175.650 176.094 0.273 0.000 1.024 52 V CA -1.014 61.435 62.300 0.249 0.000 0.861 52 V CB 1.273 33.201 31.823 0.176 0.000 0.985 52 V HN 0.351 nan 8.190 nan 0.000 0.436 53 L N 4.962 126.324 121.223 0.232 0.000 2.325 53 L HA 0.890 5.230 4.340 0.000 0.000 0.279 53 L C 0.031 177.011 176.870 0.185 0.000 1.054 53 L CA 1.070 56.040 54.840 0.216 0.000 0.804 53 L CB 1.816 43.990 42.059 0.191 0.000 1.200 53 L HN 0.859 nan 8.230 nan 0.000 0.436 54 T N 2.433 117.085 114.554 0.164 0.000 2.653 54 T HA 0.744 5.094 4.350 0.000 0.000 0.306 54 T C -1.636 173.093 174.700 0.048 0.000 1.426 54 T CA -0.026 62.137 62.100 0.105 0.000 1.008 54 T CB 0.759 69.675 68.868 0.080 0.000 1.692 54 T HN 0.901 nan 8.240 nan 0.000 0.483 55 A N 0.591 123.376 122.820 -0.060 0.000 2.309 55 A HA 0.753 5.073 4.320 0.000 0.000 0.298 55 A C 1.422 178.826 177.584 -0.300 0.000 1.165 55 A CA 0.299 52.225 52.037 -0.184 0.000 0.821 55 A CB 0.500 19.302 19.000 -0.331 0.000 1.102 55 A HN 1.225 nan 8.150 nan 0.000 0.500 56 A N 1.475 124.087 122.820 -0.347 0.000 1.933 56 A HA -0.155 4.165 4.320 0.000 0.000 0.218 56 A C 1.798 179.126 177.584 -0.426 0.000 1.175 56 A CA 1.777 53.561 52.037 -0.422 0.000 0.628 56 A CB -1.053 17.525 19.000 -0.702 0.000 0.814 56 A HN 1.092 nan 8.150 nan 0.000 0.444 57 H N -1.599 117.229 119.070 -0.404 0.000 2.518 57 H HA -0.104 4.452 4.556 -0.000 0.000 0.289 57 H C 1.809 177.090 175.328 -0.078 0.000 1.051 57 H CA 1.414 57.380 56.048 -0.136 0.000 1.280 57 H CB -0.872 28.888 29.762 -0.003 0.000 1.380 57 H HN 0.430 nan 8.280 nan 0.000 0.566 58 c N 1.183 119.515 118.600 -0.445 0.000 2.448 58 c HA 0.189 4.759 4.570 0.000 0.000 0.280 58 c C 1.555 175.590 174.090 -0.092 0.000 1.398 58 c CA -0.176 56.016 56.329 -0.228 0.000 1.774 58 c CB -0.814 41.546 42.510 -0.249 0.000 1.888 58 c HN 0.327 nan 8.230 nan 0.000 0.519 59 L N -0.494 120.686 121.223 -0.072 0.000 2.365 59 L HA 0.378 4.719 4.340 0.000 0.000 0.267 59 L C 0.548 177.438 176.870 0.033 0.000 1.033 59 L CA -0.086 54.749 54.840 -0.009 0.000 0.802 59 L CB 0.539 42.604 42.059 0.010 0.000 1.267 59 L HN -0.124 nan 8.230 nan 0.000 0.457 60 T N -0.605 113.955 114.554 0.009 0.000 2.904 60 T HA 0.306 4.656 4.350 0.000 0.000 0.290 60 T C 1.236 175.934 174.700 -0.005 0.000 1.018 60 T CA 0.131 62.232 62.100 0.002 0.000 1.075 60 T CB 1.444 70.313 68.868 0.002 0.000 0.986 60 T HN 0.485 nan 8.240 nan 0.000 0.523 61 V N 2.915 122.819 119.914 -0.017 0.000 2.495 61 V HA -0.156 3.964 4.120 0.000 0.000 0.260 61 V C 1.780 177.865 176.094 -0.016 0.000 1.097 61 V CA 2.669 64.953 62.300 -0.027 0.000 1.105 61 V CB -0.456 31.340 31.823 -0.045 0.000 0.678 61 V HN 0.911 nan 8.190 nan 0.000 0.469 62 D N -0.890 119.504 120.400 -0.010 0.000 2.368 62 D HA 0.141 4.781 4.640 0.000 0.000 0.218 62 D C 0.352 176.655 176.300 0.005 0.000 1.112 62 D CA 0.351 54.349 54.000 -0.004 0.000 0.834 62 D CB 0.518 41.315 40.800 -0.006 0.000 0.953 62 D HN 0.650 nan 8.370 nan 0.000 0.505 63 D N 0.037 120.442 120.400 0.008 0.000 2.363 63 D HA 0.194 4.834 4.640 0.000 0.000 0.214 63 D C 0.064 176.379 176.300 0.025 0.000 1.093 63 D CA 0.225 54.233 54.000 0.014 0.000 0.837 63 D CB 0.766 41.572 40.800 0.011 0.000 0.948 63 D HN 0.147 nan 8.370 nan 0.000 0.507 64 L N 0.031 121.272 121.223 0.029 0.000 2.409 64 L HA 0.534 4.874 4.340 0.000 0.000 0.262 64 L C -1.085 175.821 176.870 0.060 0.000 0.992 64 L CA -1.033 53.837 54.840 0.049 0.000 0.817 64 L CB 2.051 44.135 42.059 0.041 0.000 1.350 64 L HN -0.307 nan 8.230 nan 0.000 0.411 65 L N 1.827 123.113 121.223 0.104 0.000 2.341 65 L HA 0.717 5.057 4.340 0.000 0.000 0.267 65 L C -0.537 176.400 176.870 0.112 0.000 1.009 65 L CA -0.573 54.321 54.840 0.090 0.000 0.819 65 L CB 2.260 44.368 42.059 0.082 0.000 1.323 65 L HN 0.195 nan 8.230 nan 0.000 0.425 66 V N 2.501 122.452 119.914 0.061 0.000 2.540 66 V HA 0.590 4.710 4.120 0.000 0.000 0.302 66 V C -0.441 175.663 176.094 0.017 0.000 1.035 66 V CA -0.763 61.576 62.300 0.067 0.000 0.873 66 V CB 2.015 33.876 31.823 0.063 0.000 0.992 66 V HN 0.590 nan 8.190 nan 0.000 0.428 67 R N 5.509 126.012 120.500 0.005 0.000 2.360 67 R HA 0.660 5.000 4.340 0.000 0.000 0.318 67 R C -1.253 175.051 176.300 0.006 0.000 0.950 67 R CA -0.454 55.610 56.100 -0.059 0.000 0.837 67 R CB 1.998 32.180 30.300 -0.197 0.000 1.165 67 R HN 0.568 nan 8.270 nan 0.000 0.458 68 I N 0.179 120.758 120.570 0.016 0.000 2.530 68 I HA 0.347 4.517 4.170 0.000 0.000 0.297 68 I C 1.009 177.159 176.117 0.054 0.000 1.011 68 I CA -0.441 60.899 61.300 0.066 0.000 1.107 68 I CB 2.143 40.190 38.000 0.079 0.000 1.285 68 I HN 0.877 nan 8.210 nan 0.000 0.436 69 G N 3.534 112.392 108.800 0.098 0.000 2.157 69 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 69 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 69 G C 0.204 175.144 174.900 0.067 0.000 0.979 69 G CA -0.268 44.894 45.100 0.103 0.000 0.650 69 G HN 0.588 nan 8.290 nan 0.000 0.529 70 K N -1.063 119.394 120.400 0.096 0.000 2.118 70 K HA 0.533 4.853 4.320 0.000 0.000 0.240 70 K C 0.956 177.745 176.600 0.316 0.000 1.035 70 K CA -0.225 56.117 56.287 0.091 0.000 0.899 70 K CB 0.742 33.200 32.500 -0.070 0.000 1.085 70 K HN 0.280 nan 8.250 nan 0.000 0.498 71 H N -0.894 118.284 119.070 0.180 0.000 2.276 71 H HA 0.060 4.616 4.556 0.000 0.000 0.199 71 H C -0.033 175.492 175.328 0.328 0.000 0.867 71 H CA 0.104 56.290 56.048 0.230 0.000 0.948 71 H CB 0.675 30.463 29.762 0.044 0.000 1.251 71 H HN 0.500 nan 8.280 nan 0.000 0.388 72 S N 0.749 116.639 115.700 0.316 0.000 2.584 72 S HA 0.224 4.695 4.470 0.000 0.000 0.273 72 S C 1.312 175.916 174.600 0.006 0.000 1.311 72 S CA -0.409 57.912 58.200 0.201 0.000 1.034 72 S CB 1.835 65.086 63.200 0.086 0.000 0.939 72 S HN 0.530 nan 8.310 nan 0.000 0.513 73 R N 2.310 122.798 120.500 -0.020 0.000 2.066 73 R HA 0.095 4.435 4.340 0.000 0.000 0.224 73 R C 0.724 176.900 176.300 -0.207 0.000 1.122 73 R CA 1.556 57.468 56.100 -0.314 0.000 0.974 73 R CB -0.558 29.732 30.300 -0.017 0.000 0.871 73 R HN 0.756 nan 8.270 nan 0.000 0.435 74 T N 0.427 114.939 114.554 -0.070 0.000 3.250 74 T HA 0.426 4.776 4.350 0.000 0.000 0.391 74 T C -0.745 173.942 174.700 -0.023 0.000 1.502 74 T CA -0.567 61.511 62.100 -0.036 0.000 1.320 74 T CB 0.246 69.116 68.868 0.003 0.000 1.102 74 T HN 0.126 nan 8.240 nan 0.000 0.610 75 R N 2.197 122.672 120.500 -0.043 0.000 4.706 75 R HA 0.141 4.481 4.340 0.000 0.000 0.289 75 R C -1.334 174.947 176.300 -0.032 0.000 0.971 75 R CA -0.645 55.446 56.100 -0.015 0.000 1.370 75 R CB 0.424 30.717 30.300 -0.012 0.000 1.266 75 R HN 0.601 nan 8.270 nan 0.000 0.563 76 Y N 3.737 123.976 120.300 -0.101 0.000 2.190 76 Y HA -0.056 4.494 4.550 0.000 0.000 0.405 76 Y C 0.980 176.822 175.900 -0.097 0.000 1.262 76 Y CA 1.464 59.495 58.100 -0.115 0.000 1.867 76 Y CB 0.468 38.865 38.460 -0.105 0.000 1.579 76 Y HN 0.726 nan 8.280 nan 0.000 0.726 77 R N -1.897 118.269 120.500 -0.557 0.000 3.709 77 R HA 0.198 4.538 4.340 0.000 0.000 0.111 77 R C 1.085 177.308 176.300 -0.128 0.000 0.726 77 R CA 0.939 56.942 56.100 -0.161 0.000 1.576 77 R CB -1.078 29.335 30.300 0.188 0.000 1.644 77 R HN 0.302 nan 8.270 nan 0.000 0.456 78 K N 1.516 121.841 120.400 -0.126 0.000 2.522 78 K HA 0.516 4.836 4.320 0.000 0.000 0.194 78 K C 1.147 177.663 176.600 -0.140 0.000 1.026 78 K CA 1.131 57.363 56.287 -0.092 0.000 1.119 78 K CB -0.379 32.080 32.500 -0.068 0.000 0.856 78 K HN 0.115 nan 8.250 nan 0.000 0.513 79 V N -0.230 119.548 119.914 -0.227 0.000 3.359 79 V HA 0.048 4.168 4.120 0.000 0.000 0.204 79 V C 0.834 176.831 176.094 -0.161 0.000 1.410 79 V CA 0.377 62.507 62.300 -0.284 0.000 1.303 79 V CB 0.734 32.170 31.823 -0.646 0.000 1.198 79 V HN 0.766 nan 8.190 nan 0.000 0.531 80 E N 1.895 121.952 120.200 -0.237 0.000 2.376 80 E HA 0.352 4.702 4.350 0.000 0.000 0.254 80 E C -0.727 175.804 176.600 -0.114 0.000 1.213 80 E CA -0.394 55.903 56.400 -0.171 0.000 0.945 80 E CB 0.764 30.309 29.700 -0.258 0.000 1.057 80 E HN 0.262 nan 8.360 nan 0.000 0.479 81 K N 1.174 121.538 120.400 -0.060 0.000 2.553 81 K HA 0.366 4.686 4.320 0.000 0.000 0.250 81 K C -0.906 175.688 176.600 -0.010 0.000 0.953 81 K CA -0.530 55.750 56.287 -0.012 0.000 0.800 81 K CB 1.690 34.199 32.500 0.015 0.000 1.243 81 K HN 0.503 nan 8.250 nan 0.000 0.435 82 I N 1.420 121.996 120.570 0.010 0.000 2.440 82 I HA 0.251 4.421 4.170 0.000 0.000 0.294 82 I C 0.358 176.475 176.117 0.001 0.000 0.995 82 I CA -0.104 61.193 61.300 -0.005 0.000 1.306 82 I CB 1.707 39.710 38.000 0.005 0.000 1.407 82 I HN 0.530 nan 8.210 nan 0.000 0.501 83 S N 6.340 122.038 115.700 -0.003 0.000 2.570 83 S HA 0.634 5.104 4.470 0.000 0.000 0.270 83 S C -0.836 173.762 174.600 -0.002 0.000 1.149 83 S CA -0.893 57.305 58.200 -0.002 0.000 0.837 83 S CB 1.561 64.760 63.200 -0.001 0.000 1.124 83 S HN 0.470 nan 8.310 nan 0.000 0.465 84 M N 2.805 122.398 119.600 -0.011 0.000 2.471 84 M HA 0.505 4.985 4.480 0.000 0.000 0.309 84 M C -0.822 175.461 176.300 -0.029 0.000 1.186 84 M CA -0.688 54.605 55.300 -0.013 0.000 1.008 84 M CB 0.913 33.503 32.600 -0.016 0.000 1.551 84 M HN 0.525 nan 8.290 nan 0.000 0.477 85 L N 0.464 121.670 121.223 -0.028 0.000 2.334 85 L HA 0.267 4.607 4.340 0.000 0.000 0.275 85 L C 0.591 177.419 176.870 -0.069 0.000 1.036 85 L CA -0.358 54.451 54.840 -0.053 0.000 0.807 85 L CB 1.170 43.210 42.059 -0.032 0.000 1.231 85 L HN 0.711 nan 8.230 nan 0.000 0.438 86 D N 0.808 121.143 120.400 -0.107 0.000 2.269 86 D HA 0.073 4.713 4.640 0.000 0.000 0.220 86 D C 0.112 176.350 176.300 -0.104 0.000 0.962 86 D CA 1.254 55.193 54.000 -0.102 0.000 0.884 86 D CB 0.687 41.409 40.800 -0.130 0.000 1.023 86 D HN 0.330 nan 8.370 nan 0.000 0.484 87 K N -0.269 120.049 120.400 -0.136 0.000 2.512 87 K HA 0.477 4.797 4.320 0.000 0.000 0.263 87 K C -1.094 175.398 176.600 -0.181 0.000 0.966 87 K CA -0.771 55.400 56.287 -0.192 0.000 0.851 87 K CB 2.686 35.046 32.500 -0.233 0.000 1.395 87 K HN -0.061 nan 8.250 nan 0.000 0.440 88 I N 2.050 122.455 120.570 -0.276 0.000 2.418 88 I HA 0.283 4.453 4.170 0.000 0.000 0.287 88 I C -1.361 174.628 176.117 -0.212 0.000 1.008 88 I CA -0.767 60.463 61.300 -0.117 0.000 1.104 88 I CB 1.101 39.074 38.000 -0.044 0.000 1.264 88 I HN 0.460 nan 8.210 nan 0.000 0.438 89 Y N 6.675 127.115 120.300 0.234 0.000 2.686 89 Y HA 0.480 5.030 4.550 0.000 0.000 0.331 89 Y C 0.068 176.195 175.900 0.377 0.000 0.996 89 Y CA -0.547 57.722 58.100 0.281 0.000 1.293 89 Y CB 0.902 39.513 38.460 0.251 0.000 1.092 89 Y HN 0.365 nan 8.280 nan 0.000 0.524 90 I N 3.413 124.220 120.570 0.395 0.000 2.371 90 I HA 0.076 4.246 4.170 0.000 0.000 0.290 90 I C 0.729 177.020 176.117 0.290 0.000 1.028 90 I CA -0.650 60.828 61.300 0.297 0.000 1.345 90 I CB 0.487 38.599 38.000 0.187 0.000 1.407 90 I HN 0.529 nan 8.210 nan 0.000 0.501 91 H N 9.006 128.055 119.070 -0.034 0.000 3.195 91 H HA -0.041 4.515 4.556 -0.000 0.000 0.302 91 H C -1.764 173.501 175.328 -0.104 0.000 0.950 91 H CA -0.687 55.093 56.048 -0.448 0.000 1.398 91 H CB 1.039 30.378 29.762 -0.705 0.000 1.377 91 H HN 0.393 nan 8.280 nan 0.000 0.572 92 P HA -0.145 nan 4.420 nan 0.000 0.216 92 P C 1.612 178.990 177.300 0.129 0.000 1.150 92 P CA 1.059 64.174 63.100 0.025 0.000 0.843 92 P CB 0.303 31.978 31.700 -0.041 0.000 0.787 93 R N -1.622 119.056 120.500 0.297 0.000 2.240 93 R HA 0.051 4.391 4.340 0.000 0.000 0.203 93 R C 0.428 176.779 176.300 0.085 0.000 1.011 93 R CA -0.137 56.064 56.100 0.169 0.000 1.007 93 R CB -1.033 29.356 30.300 0.149 0.000 0.911 93 R HN 0.275 nan 8.270 nan 0.000 0.468 94 Y N 1.681 122.010 120.300 0.049 0.000 2.717 94 Y HA -0.061 4.489 4.550 -0.000 0.000 0.330 94 Y C -0.376 175.530 175.900 0.010 0.000 1.217 94 Y CA 0.486 58.581 58.100 -0.009 0.000 1.506 94 Y CB 0.204 38.681 38.460 0.028 0.000 1.268 94 Y HN -0.007 nan 8.280 nan 0.000 0.561 95 N N 7.035 125.227 118.700 -0.846 0.000 2.976 95 N HA 0.050 4.790 4.740 0.000 0.000 0.249 95 N C -0.988 174.096 175.510 -0.709 0.000 1.258 95 N CA -0.791 51.869 53.050 -0.651 0.000 0.864 95 N CB 0.181 38.432 38.487 -0.393 0.000 1.551 95 N HN 0.665 nan 8.380 nan 0.000 0.607 96 W N 4.253 125.190 121.300 -0.605 0.000 2.688 96 W HA 0.113 4.773 4.660 0.000 0.000 0.377 96 W C 0.963 177.337 176.519 -0.243 0.000 0.970 96 W CA 0.041 57.166 57.345 -0.366 0.000 2.113 96 W CB -1.067 28.311 29.460 -0.137 0.000 0.796 96 W HN 0.872 nan 8.180 nan 0.000 0.636 97 E N 2.152 122.152 120.200 -0.333 0.000 2.727 97 E HA -0.398 3.952 4.350 0.000 0.000 0.252 97 E C 0.414 176.884 176.600 -0.216 0.000 1.058 97 E CA 2.903 59.157 56.400 -0.244 0.000 1.491 97 E CB -0.587 28.973 29.700 -0.233 0.000 1.357 97 E HN 0.773 nan 8.360 nan 0.000 0.447 98 N N -3.268 115.280 118.700 -0.252 0.000 3.308 98 N HA 0.141 4.881 4.740 0.000 0.000 0.276 98 N C 0.149 175.493 175.510 -0.276 0.000 1.533 98 N CA -0.462 52.439 53.050 -0.248 0.000 0.878 98 N CB 0.194 38.552 38.487 -0.215 0.000 1.566 98 N HN 0.019 nan 8.380 nan 0.000 0.546 99 L N -0.455 120.585 121.223 -0.305 0.000 2.645 99 L HA 0.173 4.513 4.340 0.000 0.000 0.235 99 L C 0.298 177.156 176.870 -0.019 0.000 1.150 99 L CA 0.178 54.877 54.840 -0.237 0.000 0.911 99 L CB -0.969 40.688 42.059 -0.671 0.000 1.077 99 L HN 0.532 nan 8.230 nan 0.000 0.438 100 D N 0.438 120.796 120.400 -0.070 0.000 2.358 100 D HA 0.127 4.767 4.640 0.000 0.000 0.244 100 D C 0.484 176.814 176.300 0.050 0.000 1.163 100 D CA -0.208 53.790 54.000 -0.004 0.000 0.945 100 D CB 0.602 41.361 40.800 -0.069 0.000 1.152 100 D HN -0.084 nan 8.370 nan 0.000 0.451 101 R N 0.457 120.938 120.500 -0.031 0.000 3.322 101 R HA -0.208 4.132 4.340 0.000 0.000 0.253 101 R C -0.788 175.512 176.300 0.001 0.000 0.987 101 R CA 0.571 56.539 56.100 -0.219 0.000 0.666 101 R CB -1.601 28.312 30.300 -0.644 0.000 1.072 101 R HN 0.300 nan 8.270 nan 0.000 0.447 102 D N 0.875 121.352 120.400 0.130 0.000 2.508 102 D HA 0.337 4.977 4.640 0.000 0.000 0.224 102 D C -0.227 176.042 176.300 -0.052 0.000 1.171 102 D CA 0.010 54.039 54.000 0.048 0.000 1.006 102 D CB 0.129 41.078 40.800 0.249 0.000 1.073 102 D HN 0.410 nan 8.370 nan 0.000 0.513 103 I N 0.923 121.419 120.570 -0.122 0.000 2.827 103 I HA 0.689 4.860 4.170 0.000 0.000 0.298 103 I C -1.877 174.272 176.117 0.053 0.000 1.235 103 I CA -0.605 60.694 61.300 -0.003 0.000 1.021 103 I CB 1.832 39.875 38.000 0.070 0.000 1.259 103 I HN 0.263 nan 8.210 nan 0.000 0.427 104 A N 6.814 129.743 122.820 0.181 0.000 2.589 104 A HA 0.763 5.083 4.320 0.000 0.000 0.296 104 A C -2.157 175.642 177.584 0.359 0.000 1.062 104 A CA -0.511 51.702 52.037 0.294 0.000 0.686 104 A CB 1.603 20.691 19.000 0.148 0.000 1.282 104 A HN 0.615 nan 8.150 nan 0.000 0.404 105 L N 1.524 123.023 121.223 0.460 0.000 2.329 105 L HA 0.621 4.961 4.340 0.000 0.000 0.279 105 L C -0.952 176.208 176.870 0.483 0.000 1.014 105 L CA -0.536 54.581 54.840 0.463 0.000 0.814 105 L CB 1.697 44.001 42.059 0.407 0.000 1.257 105 L HN 0.609 nan 8.230 nan 0.000 0.424 106 L N 3.743 125.219 121.223 0.421 0.000 2.343 106 L HA 0.474 4.814 4.340 0.000 0.000 0.278 106 L C -0.308 176.612 176.870 0.083 0.000 0.996 106 L CA -0.550 54.428 54.840 0.230 0.000 0.831 106 L CB 1.810 43.954 42.059 0.142 0.000 1.232 106 L HN 0.527 nan 8.230 nan 0.000 0.413 107 K N 4.474 124.752 120.400 -0.205 0.000 2.227 107 K HA 0.497 4.817 4.320 0.000 0.000 0.280 107 K C -0.524 175.830 176.600 -0.409 0.000 1.041 107 K CA -0.595 55.221 56.287 -0.785 0.000 0.905 107 K CB 0.954 32.794 32.500 -1.100 0.000 1.068 107 K HN 0.541 nan 8.250 nan 0.000 0.470 108 L N 4.583 125.582 121.223 -0.374 0.000 2.439 108 L HA 0.061 4.401 4.340 0.000 0.000 0.269 108 L C 1.648 178.406 176.870 -0.186 0.000 1.179 108 L CA 0.007 54.728 54.840 -0.197 0.000 0.828 108 L CB 0.713 42.691 42.059 -0.135 0.000 1.106 108 L HN 0.828 nan 8.230 nan 0.000 0.467 109 K N 2.160 122.492 120.400 -0.114 0.000 2.026 109 K HA -0.035 4.285 4.320 0.000 0.000 0.208 109 K C 0.359 176.912 176.600 -0.079 0.000 1.048 109 K CA 1.265 57.498 56.287 -0.089 0.000 0.929 109 K CB 0.302 32.768 32.500 -0.056 0.000 0.713 109 K HN 0.529 nan 8.250 nan 0.000 0.439 110 R N 0.321 120.783 120.500 -0.064 0.000 2.807 110 R HA 0.349 4.689 4.340 0.000 0.000 0.276 110 R C -2.671 173.602 176.300 -0.046 0.000 0.979 110 R CA -2.412 53.660 56.100 -0.047 0.000 0.928 110 R CB 1.672 31.956 30.300 -0.027 0.000 1.191 110 R HN -0.010 nan 8.270 nan 0.000 0.471 111 P HA 0.061 nan 4.420 nan 0.000 0.271 111 P C -0.307 176.990 177.300 -0.004 0.000 1.226 111 P CA -0.084 63.003 63.100 -0.021 0.000 0.765 111 P CB 0.340 32.036 31.700 -0.007 0.000 0.835 112 I N -0.022 120.551 120.570 0.004 0.000 2.764 112 I HA 0.388 4.558 4.170 0.000 0.000 0.294 112 I C 0.411 176.545 176.117 0.029 0.000 1.045 112 I CA -0.879 60.432 61.300 0.018 0.000 1.340 112 I CB 0.789 38.806 38.000 0.029 0.000 1.436 112 I HN 0.323 nan 8.210 nan 0.000 0.567 113 E N 5.473 125.694 120.200 0.034 0.000 2.249 113 E HA 0.476 4.826 4.350 0.000 0.000 0.280 113 E C -0.931 175.703 176.600 0.056 0.000 1.016 113 E CA -0.827 55.597 56.400 0.041 0.000 0.830 113 E CB 1.487 31.209 29.700 0.037 0.000 1.081 113 E HN 0.576 nan 8.360 nan 0.000 0.395 114 L N 2.373 123.634 121.223 0.064 0.000 2.472 114 L HA 0.363 4.703 4.340 0.000 0.000 0.260 114 L C 0.590 177.506 176.870 0.076 0.000 1.209 114 L CA -0.185 54.710 54.840 0.092 0.000 0.817 114 L CB 0.568 42.702 42.059 0.125 0.000 1.106 114 L HN 0.972 nan 8.230 nan 0.000 0.479 115 S N -1.587 114.154 115.700 0.069 0.000 2.715 115 S HA 0.171 4.641 4.470 0.000 0.000 0.284 115 S C -0.135 174.385 174.600 -0.133 0.000 1.216 115 S CA -0.742 57.450 58.200 -0.013 0.000 0.970 115 S CB 0.909 64.124 63.200 0.026 0.000 1.273 115 S HN 0.529 nan 8.310 nan 0.000 0.509 116 D N 0.029 120.201 120.400 -0.380 0.000 2.348 116 D HA 0.142 4.782 4.640 0.000 0.000 0.216 116 D C 0.455 176.319 176.300 -0.728 0.000 0.970 116 D CA 1.201 54.811 54.000 -0.650 0.000 0.889 116 D CB -0.223 40.002 40.800 -0.959 0.000 0.912 116 D HN 0.559 nan 8.370 nan 0.000 0.524 117 Y N -0.715 119.572 120.300 -0.023 0.000 2.500 117 Y HA 0.379 4.929 4.550 0.000 0.000 0.246 117 Y C 0.635 176.528 175.900 -0.011 0.000 1.146 117 Y CA -0.332 57.748 58.100 -0.033 0.000 1.230 117 Y CB 1.021 39.465 38.460 -0.026 0.000 1.214 117 Y HN -0.211 nan 8.280 nan 0.000 0.526 118 I N 0.810 121.452 120.570 0.119 0.000 2.476 118 I HA 0.325 4.495 4.170 0.000 0.000 0.281 118 I C -1.356 174.874 176.117 0.188 0.000 1.040 118 I CA -0.473 60.907 61.300 0.133 0.000 1.094 118 I CB 1.450 39.523 38.000 0.122 0.000 1.219 118 I HN 0.056 nan 8.210 nan 0.000 0.450 119 H N 6.813 125.939 119.070 0.092 0.000 3.026 119 H HA 0.443 4.999 4.556 0.000 0.000 0.352 119 H C -2.925 172.594 175.328 0.319 0.000 1.090 119 H CA -1.325 54.817 56.048 0.157 0.000 1.268 119 H CB 3.027 32.863 29.762 0.124 0.000 1.816 119 H HN 0.198 nan 8.280 nan 0.000 0.518 120 P HA 0.029 nan 4.420 nan 0.000 0.269 120 P C -0.929 176.396 177.300 0.041 0.000 1.209 120 P CA -0.170 62.928 63.100 -0.005 0.000 0.776 120 P CB 0.845 32.461 31.700 -0.141 0.000 0.876 121 V N 3.532 123.361 119.914 -0.142 0.000 2.732 121 V HA 0.346 4.466 4.120 0.000 0.000 0.310 121 V C -0.337 175.533 176.094 -0.374 0.000 1.053 121 V CA -0.536 61.376 62.300 -0.648 0.000 0.957 121 V CB 1.237 32.279 31.823 -1.301 0.000 1.018 121 V HN 0.679 nan 8.190 nan 0.000 0.452 122 C N 5.344 124.384 119.300 -0.432 0.000 2.362 122 C HA 0.564 5.025 4.460 0.000 0.000 0.363 122 C C 0.203 175.123 174.990 -0.116 0.000 1.220 122 C CA -0.961 57.889 59.018 -0.280 0.000 2.379 122 C CB 0.261 27.733 27.740 -0.446 0.000 2.351 122 C HN 0.750 nan 8.230 nan 0.000 0.582 123 L N 2.914 124.158 121.223 0.036 0.000 2.360 123 L HA 0.455 4.795 4.340 0.000 0.000 0.271 123 L C -1.998 175.070 176.870 0.330 0.000 1.057 123 L CA -1.363 53.578 54.840 0.168 0.000 0.803 123 L CB 1.122 43.258 42.059 0.128 0.000 1.207 123 L HN 0.452 nan 8.230 nan 0.000 0.445 124 P HA 0.160 nan 4.420 nan 0.000 0.282 124 P C -1.476 175.943 177.300 0.198 0.000 1.249 124 P CA -0.499 62.722 63.100 0.203 0.000 0.806 124 P CB 1.012 32.716 31.700 0.007 0.000 0.984 125 D N 1.599 122.011 120.400 0.020 0.000 2.511 125 D HA 0.122 4.762 4.640 0.000 0.000 0.276 125 D C 1.041 177.228 176.300 -0.189 0.000 1.220 125 D CA -0.643 53.402 54.000 0.075 0.000 1.077 125 D CB 1.231 42.067 40.800 0.060 0.000 1.126 125 D HN 0.255 nan 8.370 nan 0.000 0.583 126 K N -0.568 119.822 120.400 -0.017 0.000 2.001 126 K HA -0.301 4.019 4.320 0.000 0.000 0.214 126 K C 2.145 178.547 176.600 -0.330 0.000 1.050 126 K CA 1.913 58.102 56.287 -0.163 0.000 0.934 126 K CB -0.134 32.418 32.500 0.087 0.000 0.718 126 K HN 0.277 nan 8.250 nan 0.000 0.443 127 Q N 0.781 120.472 119.800 -0.182 0.000 2.002 127 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 127 Q C -0.086 175.771 176.000 -0.238 0.000 0.988 127 Q CA 1.768 57.473 55.803 -0.164 0.000 0.843 127 Q CB -0.669 28.007 28.738 -0.102 0.000 0.908 127 Q HN 0.229 nan 8.270 nan 0.000 0.420 128 T N 1.777 116.147 114.554 -0.307 0.000 2.778 128 T HA 0.142 4.492 4.350 0.000 0.000 0.282 128 T C 0.598 175.057 174.700 -0.401 0.000 0.983 128 T CA 1.005 62.858 62.100 -0.411 0.000 1.193 128 T CB -0.147 68.312 68.868 -0.682 0.000 0.938 128 T HN 0.469 nan 8.240 nan 0.000 0.523 129 L N 1.265 122.532 121.223 0.073 0.000 2.013 129 L HA -0.136 4.204 4.340 0.000 0.000 0.488 129 L C 0.410 177.371 176.870 0.151 0.000 0.731 129 L CA 0.366 55.296 54.840 0.151 0.000 2.934 129 L CB -0.999 41.028 42.059 -0.052 0.000 0.872 129 L HN 0.501 nan 8.230 nan 0.000 0.691 130 L N 3.321 124.453 121.223 -0.150 0.000 2.404 130 L HA 0.289 4.629 4.340 0.000 0.000 0.277 130 L C -0.162 176.361 176.870 -0.579 0.000 1.184 130 L CA 0.311 54.958 54.840 -0.321 0.000 1.013 130 L CB -0.240 41.607 42.059 -0.353 0.000 1.318 130 L HN 0.144 nan 8.230 nan 0.000 0.435 131 H N 2.003 120.894 119.070 -0.299 0.000 2.877 131 H HA 0.315 4.871 4.556 -0.000 0.000 0.347 131 H C -0.243 174.805 175.328 -0.467 0.000 1.042 131 H CA -0.827 54.912 56.048 -0.515 0.000 1.276 131 H CB 1.985 31.127 29.762 -1.033 0.000 1.681 131 H HN 0.534 nan 8.280 nan 0.000 0.521 132 A N 1.558 124.251 122.820 -0.212 0.000 2.584 132 A HA 0.354 4.674 4.320 0.000 0.000 0.239 132 A C 1.436 178.935 177.584 -0.142 0.000 1.043 132 A CA 1.427 53.373 52.037 -0.152 0.000 0.756 132 A CB -0.428 18.499 19.000 -0.122 0.000 0.963 132 A HN 1.139 nan 8.150 nan 0.000 0.511 133 G N 1.667 110.443 108.800 -0.039 0.000 2.424 133 G HA2 -0.171 3.789 3.960 0.000 0.000 0.207 133 G HA3 -0.171 3.789 3.960 0.000 0.000 0.207 133 G C 0.085 175.117 174.900 0.221 0.000 1.061 133 G CA -0.056 45.078 45.100 0.057 0.000 0.657 133 G HN 0.712 nan 8.290 nan 0.000 0.508 134 F N 3.182 123.126 119.950 -0.009 0.000 2.538 134 F HA 0.458 4.985 4.527 0.000 0.000 0.371 134 F C 1.206 176.986 175.800 -0.033 0.000 1.087 134 F CA -0.456 57.531 58.000 -0.021 0.000 1.250 134 F CB 0.622 39.615 39.000 -0.011 0.000 1.110 134 F HN 0.062 nan 8.300 nan 0.000 0.570 135 K N 1.874 122.338 120.400 0.107 0.000 2.174 135 K HA 0.617 4.937 4.320 0.000 0.000 0.275 135 K C 0.469 177.017 176.600 -0.087 0.000 1.015 135 K CA -0.490 55.800 56.287 0.006 0.000 0.933 135 K CB 1.403 33.898 32.500 -0.007 0.000 1.025 135 K HN 0.798 nan 8.250 nan 0.000 0.463 136 G N 1.107 109.759 108.800 -0.246 0.000 2.685 136 G HA2 0.560 4.520 3.960 0.000 0.000 0.298 136 G HA3 0.560 4.520 3.960 0.000 0.000 0.298 136 G C -1.386 173.111 174.900 -0.671 0.000 1.277 136 G CA -0.659 44.021 45.100 -0.699 0.000 0.986 136 G HN 0.508 nan 8.290 nan 0.000 0.487 137 R N -0.830 119.275 120.500 -0.658 0.000 2.534 137 R HA 0.632 4.972 4.340 0.000 0.000 0.301 137 R C -1.563 174.581 176.300 -0.259 0.000 0.961 137 R CA -0.554 55.369 56.100 -0.295 0.000 0.871 137 R CB 2.101 32.388 30.300 -0.022 0.000 1.170 137 R HN 0.516 nan 8.270 nan 0.000 0.446 138 V N 3.882 123.746 119.914 -0.084 0.000 2.680 138 V HA 0.769 4.889 4.120 0.000 0.000 0.309 138 V C -1.179 174.929 176.094 0.023 0.000 1.052 138 V CA -0.082 62.264 62.300 0.076 0.000 0.908 138 V CB 2.248 34.226 31.823 0.259 0.000 1.001 138 V HN 1.046 nan 8.190 nan 0.000 0.431 139 T N 2.278 116.840 114.554 0.013 0.000 2.900 139 T HA 0.977 5.327 4.350 0.000 0.000 0.303 139 T C -0.244 174.371 174.700 -0.142 0.000 1.142 139 T CA -0.233 61.800 62.100 -0.112 0.000 1.007 139 T CB 1.665 70.414 68.868 -0.197 0.000 1.156 139 T HN 1.742 nan 8.240 nan 0.000 0.490 140 G N -0.369 108.254 108.800 -0.295 0.000 2.316 140 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 140 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 140 G C -1.389 173.303 174.900 -0.346 0.000 1.399 140 G CA -0.855 44.075 45.100 -0.284 0.000 0.833 140 G HN 0.674 nan 8.290 nan 0.000 0.565 141 W N 1.246 122.559 121.300 0.021 0.000 3.067 141 W HA 0.401 5.061 4.660 -0.000 0.000 0.417 141 W C 1.035 177.568 176.519 0.023 0.000 1.029 141 W CA -0.140 57.214 57.345 0.014 0.000 1.992 141 W CB 0.834 30.309 29.460 0.025 0.000 1.122 141 W HN 0.793 nan 8.180 nan 0.000 0.681 142 G N 1.363 110.264 108.800 0.168 0.000 2.616 142 G HA2 0.041 4.001 3.960 0.000 0.000 0.268 142 G HA3 0.041 4.001 3.960 0.000 0.000 0.268 142 G C 0.308 175.263 174.900 0.091 0.000 1.213 142 G CA -0.504 44.670 45.100 0.124 0.000 0.926 142 G HN -0.089 nan 8.290 nan 0.000 0.523 143 N N -0.571 118.173 118.700 0.072 0.000 2.345 143 N HA 0.009 4.749 4.740 0.000 0.000 0.243 143 N C 1.467 177.005 175.510 0.047 0.000 1.246 143 N CA 0.115 53.199 53.050 0.056 0.000 0.863 143 N CB 0.647 39.160 38.487 0.044 0.000 1.096 143 N HN 0.668 nan 8.380 nan 0.000 0.446 144 R N 0.159 120.683 120.500 0.041 0.000 2.393 144 R HA 0.314 4.654 4.340 0.000 0.000 0.244 144 R C 0.117 176.435 176.300 0.030 0.000 0.920 144 R CA 0.079 56.199 56.100 0.034 0.000 1.076 144 R CB 0.585 30.903 30.300 0.031 0.000 1.119 144 R HN 0.344 nan 8.270 nan 0.000 0.524 145 R N 0.222 120.740 120.500 0.030 0.000 2.692 145 R HA 0.087 4.427 4.340 0.000 0.000 0.269 145 R C -1.061 175.254 176.300 0.024 0.000 1.030 145 R CA -0.741 55.374 56.100 0.025 0.000 0.882 145 R CB 1.661 31.974 30.300 0.022 0.000 1.250 145 R HN 0.110 nan 8.270 nan 0.000 0.465 146 E N 1.835 122.048 120.200 0.021 0.000 2.780 146 E HA -0.013 4.337 4.350 0.000 0.000 0.234 146 E C 0.609 177.219 176.600 0.017 0.000 1.425 146 E CA 0.227 56.639 56.400 0.019 0.000 1.481 146 E CB -0.016 29.694 29.700 0.016 0.000 1.357 146 E HN 0.429 nan 8.360 nan 0.000 0.431 147 V N -3.644 116.278 119.914 0.015 0.000 3.371 147 V HA 0.266 4.386 4.120 0.000 0.000 0.246 147 V C 2.096 178.204 176.094 0.024 0.000 1.303 147 V CA 0.439 62.750 62.300 0.019 0.000 1.156 147 V CB 0.007 31.840 31.823 0.017 0.000 0.929 147 V HN 0.251 nan 8.190 nan 0.000 0.459 148 A N 1.152 123.985 122.820 0.022 0.000 2.084 148 A HA -0.175 4.145 4.320 0.000 0.000 0.221 148 A C 2.203 179.803 177.584 0.026 0.000 1.161 148 A CA 2.808 54.860 52.037 0.025 0.000 0.653 148 A CB -0.881 18.132 19.000 0.021 0.000 0.802 148 A HN 0.916 nan 8.150 nan 0.000 0.457 149 E N -0.748 119.466 120.200 0.023 0.000 2.106 149 E HA 0.005 4.355 4.350 0.000 0.000 0.192 149 E C 1.884 178.500 176.600 0.026 0.000 0.984 149 E CA 1.880 58.294 56.400 0.022 0.000 0.806 149 E CB -1.026 28.686 29.700 0.018 0.000 0.750 149 E HN 1.282 nan 8.360 nan 0.000 0.458 150 V N -2.527 117.404 119.914 0.029 0.000 3.528 150 V HA 0.309 4.429 4.120 0.000 0.000 0.294 150 V C 0.606 176.727 176.094 0.045 0.000 1.404 150 V CA -0.253 62.067 62.300 0.034 0.000 1.065 150 V CB -0.040 31.801 31.823 0.031 0.000 0.904 150 V HN 0.399 nan 8.190 nan 0.000 0.435 151 Q N 2.451 122.280 119.800 0.049 0.000 2.314 151 Q HA 0.409 4.749 4.340 0.000 0.000 0.257 151 Q C -2.494 173.554 176.000 0.079 0.000 0.975 151 Q CA -1.755 54.088 55.803 0.067 0.000 0.933 151 Q CB 1.269 30.044 28.738 0.062 0.000 1.195 151 Q HN 0.355 nan 8.270 nan 0.000 0.426 152 P HA -0.044 nan 4.420 nan 0.000 0.271 152 P C 0.231 177.617 177.300 0.143 0.000 1.218 152 P CA 0.045 63.209 63.100 0.107 0.000 0.780 152 P CB 0.960 32.722 31.700 0.103 0.000 0.901 153 S N 1.075 116.845 115.700 0.116 0.000 2.446 153 S HA 0.100 4.570 4.470 0.000 0.000 0.225 153 S C 0.779 175.487 174.600 0.179 0.000 1.016 153 S CA 0.494 58.767 58.200 0.122 0.000 0.943 153 S CB -0.647 62.606 63.200 0.089 0.000 0.786 153 S HN 0.393 nan 8.310 nan 0.000 0.508 154 V N -1.796 118.220 119.914 0.171 0.000 3.141 154 V HA 0.705 4.825 4.120 0.000 0.000 0.312 154 V C -0.255 175.829 176.094 -0.017 0.000 1.157 154 V CA -1.665 60.724 62.300 0.147 0.000 1.041 154 V CB 1.087 32.932 31.823 0.036 0.000 1.071 154 V HN 0.242 nan 8.190 nan 0.000 0.441 155 L N 2.356 123.407 121.223 -0.287 0.000 2.593 155 L HA 0.227 4.567 4.340 0.000 0.000 0.287 155 L C 0.196 176.775 176.870 -0.486 0.000 1.243 155 L CA 1.296 55.650 54.840 -0.810 0.000 0.890 155 L CB -0.104 41.442 42.059 -0.856 0.000 1.134 155 L HN 0.837 nan 8.230 nan 0.000 0.502 156 Q N 3.587 123.120 119.800 -0.444 0.000 2.266 156 Q HA 0.613 4.953 4.340 0.000 0.000 0.261 156 Q C -1.149 174.722 176.000 -0.216 0.000 0.985 156 Q CA -0.501 55.159 55.803 -0.237 0.000 0.873 156 Q CB 2.275 30.929 28.738 -0.140 0.000 1.306 156 Q HN 0.571 nan 8.270 nan 0.000 0.447 157 V N 1.522 121.355 119.914 -0.135 0.000 2.841 157 V HA 0.787 4.907 4.120 0.000 0.000 0.310 157 V C -1.582 174.489 176.094 -0.039 0.000 1.090 157 V CA -0.632 61.607 62.300 -0.102 0.000 0.930 157 V CB 2.301 34.054 31.823 -0.116 0.000 1.014 157 V HN 0.523 nan 8.190 nan 0.000 0.425 158 V N 6.336 126.242 119.914 -0.013 0.000 2.891 158 V HA 0.618 4.738 4.120 0.000 0.000 0.304 158 V C -1.291 174.818 176.094 0.025 0.000 1.171 158 V CA -0.694 61.624 62.300 0.030 0.000 0.943 158 V CB 2.668 34.528 31.823 0.063 0.000 1.037 158 V HN 0.980 nan 8.190 nan 0.000 0.427 159 N N 6.446 125.174 118.700 0.047 0.000 2.419 159 N HA 0.638 5.378 4.740 0.000 0.000 0.277 159 N C -1.164 174.358 175.510 0.020 0.000 1.006 159 N CA -0.228 52.827 53.050 0.010 0.000 0.923 159 N CB 2.065 40.573 38.487 0.035 0.000 1.140 159 N HN 0.539 nan 8.380 nan 0.000 0.488 160 L N 2.632 123.814 121.223 -0.069 0.000 2.370 160 L HA 0.591 4.931 4.340 0.000 0.000 0.266 160 L C -2.362 174.425 176.870 -0.139 0.000 1.002 160 L CA -2.023 52.725 54.840 -0.153 0.000 0.818 160 L CB 2.796 44.850 42.059 -0.008 0.000 1.325 160 L HN 0.235 nan 8.230 nan 0.000 0.418 161 P HA 0.241 nan 4.420 nan 0.000 0.290 161 P C -0.830 176.457 177.300 -0.023 0.000 1.276 161 P CA -0.462 62.573 63.100 -0.109 0.000 0.808 161 P CB 1.283 32.887 31.700 -0.161 0.000 0.966 162 L N 3.019 124.264 121.223 0.038 0.000 2.455 162 L HA 0.134 4.474 4.340 0.000 0.000 0.272 162 L C 0.659 177.477 176.870 -0.085 0.000 1.174 162 L CA -0.171 54.657 54.840 -0.020 0.000 0.869 162 L CB 0.365 42.380 42.059 -0.075 0.000 1.130 162 L HN 0.156 nan 8.230 nan 0.000 0.474 163 V N 2.817 122.649 119.914 -0.137 0.000 2.716 163 V HA 0.168 4.288 4.120 0.000 0.000 0.304 163 V C 0.034 176.013 176.094 -0.191 0.000 1.053 163 V CA -0.907 61.266 62.300 -0.212 0.000 0.984 163 V CB 1.833 33.394 31.823 -0.437 0.000 1.021 163 V HN 0.665 nan 8.190 nan 0.000 0.467 164 E N 1.782 121.880 120.200 -0.169 0.000 2.415 164 E HA 0.104 4.454 4.350 0.000 0.000 0.263 164 E C 1.073 177.606 176.600 -0.111 0.000 0.995 164 E CA 0.075 56.402 56.400 -0.121 0.000 0.915 164 E CB 0.340 29.987 29.700 -0.089 0.000 0.951 164 E HN 0.493 nan 8.360 nan 0.000 0.449 165 R N 4.365 124.827 120.500 -0.062 0.000 2.119 165 R HA -0.172 4.168 4.340 0.000 0.000 0.246 165 R C -0.866 175.433 176.300 -0.001 0.000 1.146 165 R CA 1.738 57.829 56.100 -0.014 0.000 0.962 165 R CB -0.807 29.504 30.300 0.018 0.000 0.863 165 R HN 0.460 nan 8.270 nan 0.000 0.442 166 P HA -0.142 nan 4.420 nan 0.000 0.215 166 P C 1.282 178.585 177.300 0.006 0.000 1.157 166 P CA 1.261 64.365 63.100 0.006 0.000 0.868 166 P CB 0.040 31.738 31.700 -0.002 0.000 0.788 167 V N -0.569 119.319 119.914 -0.042 0.000 2.343 167 V HA -0.297 3.824 4.120 0.000 0.000 0.247 167 V C 2.525 178.582 176.094 -0.062 0.000 1.051 167 V CA 2.044 64.306 62.300 -0.064 0.000 1.036 167 V CB -1.653 30.069 31.823 -0.167 0.000 0.654 167 V HN 0.210 nan 8.190 nan 0.000 0.451 168 c N -0.027 118.498 118.600 -0.125 0.000 2.401 168 c HA -0.187 4.383 4.570 0.000 0.000 0.276 168 c C 2.765 177.011 174.090 0.260 0.000 1.233 168 c CA 1.105 57.433 56.329 -0.002 0.000 1.753 168 c CB -1.076 41.418 42.510 -0.026 0.000 2.029 168 c HN 0.550 nan 8.230 nan 0.000 0.478 169 K N 1.136 121.643 120.400 0.178 0.000 2.057 169 K HA -0.052 4.268 4.320 0.000 0.000 0.206 169 K C 2.251 178.942 176.600 0.153 0.000 1.050 169 K CA 1.503 57.897 56.287 0.177 0.000 0.935 169 K CB -0.356 32.214 32.500 0.116 0.000 0.715 169 K HN 0.471 nan 8.250 nan 0.000 0.439 170 A N 1.536 124.430 122.820 0.123 0.000 2.067 170 A HA -0.129 4.191 4.320 0.000 0.000 0.219 170 A C 2.117 179.792 177.584 0.151 0.000 1.158 170 A CA 1.811 53.916 52.037 0.114 0.000 0.661 170 A CB -0.468 18.585 19.000 0.089 0.000 0.801 170 A HN 0.383 nan 8.150 nan 0.000 0.452 171 S N -2.172 113.659 115.700 0.218 0.000 2.489 171 S HA 0.097 4.567 4.470 0.000 0.000 0.228 171 S C 0.807 175.550 174.600 0.239 0.000 0.995 171 S CA 1.018 59.380 58.200 0.269 0.000 0.934 171 S CB -0.302 63.167 63.200 0.449 0.000 0.771 171 S HN 0.482 nan 8.310 nan 0.000 0.522 172 T N -0.579 114.113 114.554 0.230 0.000 2.883 172 T HA 0.607 4.957 4.350 0.000 0.000 0.296 172 T C -0.097 174.669 174.700 0.109 0.000 1.117 172 T CA -0.749 61.458 62.100 0.179 0.000 1.006 172 T CB 1.992 70.996 68.868 0.226 0.000 1.191 172 T HN 0.036 nan 8.240 nan 0.000 0.508 173 R N 1.051 121.587 120.500 0.061 0.000 2.290 173 R HA 0.445 4.785 4.340 0.000 0.000 0.197 173 R C 0.245 176.533 176.300 -0.020 0.000 0.913 173 R CA -0.080 56.033 56.100 0.022 0.000 1.040 173 R CB -0.230 30.076 30.300 0.009 0.000 0.992 173 R HN 0.530 nan 8.270 nan 0.000 0.500 174 I N 1.481 122.022 120.570 -0.048 0.000 2.618 174 I HA 0.003 4.173 4.170 0.000 0.000 0.284 174 I C 0.609 176.662 176.117 -0.107 0.000 1.146 174 I CA 0.328 61.536 61.300 -0.154 0.000 1.425 174 I CB 0.564 38.347 38.000 -0.362 0.000 1.383 174 I HN -0.020 nan 8.210 nan 0.000 0.562 175 R N 6.609 127.038 120.500 -0.118 0.000 2.399 175 R HA 0.253 4.593 4.340 0.000 0.000 0.324 175 R C -0.662 175.607 176.300 -0.051 0.000 1.030 175 R CA -0.038 56.022 56.100 -0.066 0.000 0.984 175 R CB -0.012 30.244 30.300 -0.075 0.000 0.961 175 R HN 0.530 nan 8.270 nan 0.000 0.433 176 I N 3.761 124.350 120.570 0.032 0.000 2.396 176 I HA 0.176 4.346 4.170 0.000 0.000 0.292 176 I C 0.864 177.040 176.117 0.100 0.000 0.999 176 I CA -0.264 61.104 61.300 0.113 0.000 1.310 176 I CB 1.803 39.948 38.000 0.242 0.000 1.404 176 I HN 0.669 nan 8.210 nan 0.000 0.496 177 T N -0.438 114.183 114.554 0.112 0.000 2.905 177 T HA 0.303 4.653 4.350 0.000 0.000 0.283 177 T C 0.407 175.167 174.700 0.100 0.000 1.031 177 T CA -0.736 61.409 62.100 0.074 0.000 1.002 177 T CB 1.613 70.501 68.868 0.032 0.000 1.200 177 T HN 0.411 nan 8.240 nan 0.000 0.560 178 D N -0.077 120.352 120.400 0.049 0.000 2.348 178 D HA 0.013 4.653 4.640 0.000 0.000 0.216 178 D C 1.418 177.720 176.300 0.004 0.000 0.970 178 D CA 0.711 54.723 54.000 0.020 0.000 0.889 178 D CB -0.352 40.428 40.800 -0.034 0.000 0.912 178 D HN 0.610 nan 8.370 nan 0.000 0.524 179 N N -0.353 118.374 118.700 0.044 0.000 2.521 179 N HA 0.025 4.765 4.740 0.000 0.000 0.188 179 N C 0.441 176.071 175.510 0.201 0.000 1.146 179 N CA 0.193 53.288 53.050 0.074 0.000 0.893 179 N CB 0.139 38.639 38.487 0.021 0.000 0.975 179 N HN 0.290 nan 8.380 nan 0.000 0.451 180 M N -0.609 119.138 119.600 0.245 0.000 2.550 180 M HA 0.546 5.026 4.480 0.000 0.000 0.292 180 M C -1.533 174.987 176.300 0.367 0.000 1.221 180 M CA -1.161 54.306 55.300 0.279 0.000 0.873 180 M CB 1.894 34.693 32.600 0.331 0.000 1.727 180 M HN -0.192 nan 8.290 nan 0.000 0.459 181 F N 0.386 120.461 119.950 0.209 0.000 2.613 181 F HA 0.923 5.450 4.527 -0.000 0.000 0.314 181 F C -0.821 174.875 175.800 -0.173 0.000 1.075 181 F CA -1.142 56.882 58.000 0.040 0.000 0.945 181 F CB 0.839 39.832 39.000 -0.012 0.000 1.310 181 F HN 1.080 nan 8.300 nan 0.000 0.467 182 c N 0.633 119.148 118.600 -0.141 0.000 2.710 182 c HA 1.081 5.652 4.570 0.000 0.000 0.367 182 c C 0.319 174.326 174.090 -0.138 0.000 1.315 182 c CA -0.119 55.886 56.329 -0.539 0.000 1.764 182 c CB 0.906 42.600 42.510 -1.361 0.000 2.182 182 c HN 2.384 nan 8.230 nan 0.000 0.491 183 G N -0.553 108.320 108.800 0.122 0.000 2.525 183 G HA2 0.186 4.146 3.960 0.000 0.000 0.685 183 G HA3 0.186 4.146 3.960 0.000 0.000 0.685 183 G C -1.649 173.266 174.900 0.024 0.000 1.290 183 G CA -0.531 44.630 45.100 0.101 0.000 0.915 183 G HN 1.117 nan 8.290 nan 0.000 0.548 184 Y N 0.765 121.178 120.300 0.189 0.000 2.310 184 Y HA 0.526 5.076 4.550 0.000 0.000 0.326 184 Y C 1.818 177.829 175.900 0.186 0.000 1.151 184 Y CA -0.371 57.825 58.100 0.160 0.000 1.195 184 Y CB 1.730 40.242 38.460 0.088 0.000 1.210 184 Y HN 0.532 nan 8.280 nan 0.000 0.483 185 K N 1.631 122.252 120.400 0.369 0.000 2.432 185 K HA -0.002 4.318 4.320 0.000 0.000 0.196 185 K C 0.114 176.818 176.600 0.173 0.000 1.038 185 K CA 0.210 56.675 56.287 0.296 0.000 0.986 185 K CB 0.011 32.660 32.500 0.248 0.000 0.782 185 K HN 0.622 nan 8.250 nan 0.000 0.485 186 K N 1.137 121.312 120.400 -0.375 0.000 2.355 186 K HA -0.256 4.064 4.320 0.000 0.000 0.431 186 K C -0.108 176.239 176.600 -0.421 0.000 1.858 186 K CA 1.259 57.196 56.287 -0.582 0.000 1.425 186 K CB -0.121 31.672 32.500 -1.179 0.000 1.203 186 K HN 0.252 nan 8.250 nan 0.000 0.676 187 R N -0.752 119.645 120.500 -0.170 0.000 2.885 187 R HA 0.783 5.123 4.340 0.000 0.000 0.260 187 R C -0.304 176.144 176.300 0.246 0.000 1.107 187 R CA -0.728 55.439 56.100 0.112 0.000 0.978 187 R CB 2.177 32.504 30.300 0.045 0.000 1.227 187 R HN 0.867 nan 8.270 nan 0.000 0.473 188 G N 0.563 109.490 108.800 0.211 0.000 2.312 188 G HA2 0.328 4.288 3.960 0.000 0.000 0.347 188 G HA3 0.328 4.288 3.960 0.000 0.000 0.347 188 G C -2.110 172.882 174.900 0.153 0.000 1.564 188 G CA -0.470 44.739 45.100 0.181 0.000 0.981 188 G HN 0.681 nan 8.290 nan 0.000 0.678 189 D N -0.965 119.508 120.400 0.123 0.000 2.983 189 D HA 0.630 5.270 4.640 0.000 0.000 0.269 189 D C 0.078 176.437 176.300 0.098 0.000 1.121 189 D CA 0.642 54.713 54.000 0.119 0.000 0.724 189 D CB 0.871 41.715 40.800 0.074 0.000 1.381 189 D HN 1.461 nan 8.370 nan 0.000 0.442 190 A N 0.651 123.531 122.820 0.100 0.000 2.351 190 A HA 0.650 4.970 4.320 0.000 0.000 0.257 190 A C 0.174 177.777 177.584 0.031 0.000 1.087 190 A CA -0.062 52.017 52.037 0.070 0.000 0.798 190 A CB 0.577 19.608 19.000 0.051 0.000 1.033 190 A HN 0.706 nan 8.150 nan 0.000 0.488 191 c N -0.122 118.503 118.600 0.041 0.000 3.336 191 c HA 0.529 5.099 4.570 0.000 0.000 0.352 191 c C 0.202 174.320 174.090 0.046 0.000 1.567 191 c CA -0.548 55.803 56.329 0.036 0.000 1.328 191 c CB 1.197 43.730 42.510 0.038 0.000 1.922 191 c HN 1.013 nan 8.230 nan 0.000 0.439 192 E N 0.263 120.488 120.200 0.042 0.000 2.905 192 E HA 0.285 4.635 4.350 0.000 0.000 0.240 192 E C 0.961 177.598 176.600 0.060 0.000 0.990 192 E CA 1.466 57.893 56.400 0.046 0.000 0.954 192 E CB -0.353 29.367 29.700 0.033 0.000 0.908 192 E HN 1.256 nan 8.360 nan 0.000 0.532 193 G N 4.422 113.266 108.800 0.072 0.000 2.211 193 G HA2 -0.196 3.764 3.960 0.000 0.000 0.201 193 G HA3 -0.196 3.764 3.960 0.000 0.000 0.201 193 G C 0.535 175.507 174.900 0.121 0.000 0.997 193 G CA 0.179 45.334 45.100 0.091 0.000 0.652 193 G HN 0.644 nan 8.290 nan 0.000 0.500 194 D N 0.704 121.169 120.400 0.108 0.000 2.366 194 D HA 0.201 4.841 4.640 0.000 0.000 0.205 194 D C 1.353 177.727 176.300 0.123 0.000 1.022 194 D CA 0.565 54.635 54.000 0.116 0.000 0.868 194 D CB 0.286 41.144 40.800 0.096 0.000 0.953 194 D HN 0.298 nan 8.370 nan 0.000 0.514 195 S N -0.730 115.046 115.700 0.126 0.000 2.558 195 S HA 0.262 4.732 4.470 0.000 0.000 0.291 195 S C 1.487 176.143 174.600 0.094 0.000 1.306 195 S CA 1.107 59.395 58.200 0.146 0.000 1.056 195 S CB 0.727 64.096 63.200 0.281 0.000 0.836 195 S HN 0.510 nan 8.310 nan 0.000 0.504 196 G N 2.423 111.272 108.800 0.082 0.000 2.284 196 G HA2 -0.170 3.790 3.960 0.000 0.000 0.230 196 G HA3 -0.170 3.790 3.960 0.000 0.000 0.230 196 G C 0.392 175.378 174.900 0.144 0.000 1.021 196 G CA 0.025 45.171 45.100 0.076 0.000 0.619 196 G HN 1.149 nan 8.290 nan 0.000 0.510 197 G N 1.055 109.957 108.800 0.170 0.000 2.504 197 G HA2 0.660 4.620 3.960 0.000 0.000 0.288 197 G HA3 0.660 4.620 3.960 0.000 0.000 0.288 197 G C -2.191 172.854 174.900 0.241 0.000 1.182 197 G CA -0.571 44.645 45.100 0.193 0.000 0.894 197 G HN 0.299 nan 8.290 nan 0.000 0.521 198 P HA 0.239 nan 4.420 nan 0.000 0.275 198 P C -1.179 176.322 177.300 0.336 0.000 1.228 198 P CA -0.322 62.947 63.100 0.281 0.000 0.786 198 P CB 0.932 32.809 31.700 0.295 0.000 0.927 199 F N 4.121 124.158 119.950 0.144 0.000 2.532 199 F HA 0.347 4.874 4.527 0.000 0.000 0.365 199 F C -0.522 175.348 175.800 0.116 0.000 1.112 199 F CA -0.902 57.146 58.000 0.080 0.000 1.082 199 F CB 0.558 39.505 39.000 -0.089 0.000 1.319 199 F HN 0.160 nan 8.300 nan 0.000 0.457 200 V N 3.277 123.282 119.914 0.152 0.000 3.234 200 V HA 0.681 4.801 4.120 0.000 0.000 0.317 200 V C -0.370 175.790 176.094 0.110 0.000 1.081 200 V CA -0.781 61.656 62.300 0.229 0.000 1.037 200 V CB 1.933 33.980 31.823 0.374 0.000 1.148 200 V HN 0.738 nan 8.190 nan 0.000 0.453 201 M N 1.474 121.214 119.600 0.234 0.000 2.470 201 M HA 0.484 4.964 4.480 0.000 0.000 0.285 201 M C -1.069 175.141 176.300 -0.150 0.000 1.213 201 M CA -0.524 54.794 55.300 0.029 0.000 0.901 201 M CB 2.754 35.351 32.600 -0.006 0.000 1.718 201 M HN 0.787 nan 8.290 nan 0.000 0.469 202 K N 1.241 121.312 120.400 -0.549 0.000 2.281 202 K HA 0.400 4.720 4.320 0.000 0.000 0.272 202 K C 0.135 176.490 176.600 -0.408 0.000 1.048 202 K CA -0.130 55.650 56.287 -0.845 0.000 0.898 202 K CB 1.550 33.227 32.500 -1.372 0.000 1.128 202 K HN 0.733 nan 8.250 nan 0.000 0.460 203 S N 3.823 119.398 115.700 -0.207 0.000 2.154 203 S HA -0.165 4.305 4.470 0.000 0.000 0.154 203 S C 0.764 175.266 174.600 -0.163 0.000 1.392 203 S CA 1.306 59.421 58.200 -0.143 0.000 2.418 203 S CB -0.384 62.801 63.200 -0.024 0.000 0.325 203 S HN 1.036 nan 8.310 nan 0.000 0.348 204 N N 0.509 119.196 118.700 -0.021 0.000 2.418 204 N HA -0.380 4.360 4.740 0.000 0.000 0.238 204 N C 0.032 175.538 175.510 -0.006 0.000 1.285 204 N CA 1.194 54.247 53.050 0.005 0.000 0.766 204 N CB -1.589 36.928 38.487 0.050 0.000 1.190 204 N HN 0.629 nan 8.380 nan 0.000 0.586 205 N N -1.430 117.239 118.700 -0.051 0.000 2.732 205 N HA -0.198 4.542 4.740 0.000 0.000 0.250 205 N C -0.753 174.695 175.510 -0.103 0.000 1.097 205 N CA 1.565 54.560 53.050 -0.092 0.000 0.812 205 N CB -0.634 37.825 38.487 -0.047 0.000 1.148 205 N HN 0.587 nan 8.380 nan 0.000 0.572 206 R N -0.966 119.499 120.500 -0.060 0.000 2.457 206 R HA 0.345 4.685 4.340 0.000 0.000 0.284 206 R C -0.379 175.800 176.300 -0.201 0.000 1.024 206 R CA -0.465 55.577 56.100 -0.097 0.000 1.025 206 R CB 0.577 30.785 30.300 -0.154 0.000 1.063 206 R HN 0.119 nan 8.270 nan 0.000 0.493 207 W N 1.718 122.894 121.300 -0.206 0.000 2.365 207 W HA 0.277 4.937 4.660 0.000 0.000 0.316 207 W C -0.545 175.668 176.519 -0.510 0.000 1.164 207 W CA 0.112 57.331 57.345 -0.210 0.000 1.204 207 W CB 0.666 30.029 29.460 -0.163 0.000 1.213 207 W HN 0.398 nan 8.180 nan 0.000 0.539 208 Y N 1.088 121.414 120.300 0.044 0.000 2.425 208 Y HA 0.228 4.778 4.550 0.000 0.000 0.344 208 Y C -0.066 175.843 175.900 0.015 0.000 0.969 208 Y CA -1.437 56.648 58.100 -0.024 0.000 1.052 208 Y CB 1.933 40.377 38.460 -0.025 0.000 1.215 208 Y HN 0.305 nan 8.280 nan 0.000 0.451 209 Q N 3.213 123.088 119.800 0.125 0.000 2.349 209 Q HA 0.262 4.602 4.340 0.000 0.000 0.254 209 Q C -0.108 176.028 176.000 0.227 0.000 0.980 209 Q CA -0.425 55.469 55.803 0.152 0.000 0.924 209 Q CB 0.689 29.468 28.738 0.068 0.000 1.209 209 Q HN 0.755 nan 8.270 nan 0.000 0.445 210 M N 1.966 121.741 119.600 0.292 0.000 2.486 210 M HA 0.303 4.783 4.480 0.000 0.000 0.264 210 M C 0.698 177.189 176.300 0.318 0.000 1.125 210 M CA 0.557 55.990 55.300 0.221 0.000 1.144 210 M CB 0.192 32.859 32.600 0.112 0.000 1.353 210 M HN 0.589 nan 8.290 nan 0.000 0.466 211 G N 0.245 109.272 108.800 0.379 0.000 2.694 211 G HA2 0.723 4.683 3.960 0.000 0.000 0.290 211 G HA3 0.723 4.683 3.960 0.000 0.000 0.290 211 G C -1.473 173.569 174.900 0.236 0.000 1.386 211 G CA -0.592 44.654 45.100 0.243 0.000 0.872 211 G HN 0.121 nan 8.290 nan 0.000 0.475 212 I N 0.917 121.596 120.570 0.182 0.000 2.418 212 I HA 0.236 4.406 4.170 0.000 0.000 0.287 212 I C 0.120 176.357 176.117 0.199 0.000 1.008 212 I CA -1.017 60.408 61.300 0.207 0.000 1.104 212 I CB 2.195 40.286 38.000 0.152 0.000 1.264 212 I HN 0.117 nan 8.210 nan 0.000 0.438 213 V N 5.488 125.546 119.914 0.241 0.000 2.539 213 V HA -0.092 4.028 4.120 0.000 0.000 0.300 213 V C 0.934 177.033 176.094 0.010 0.000 1.019 213 V CA 0.918 63.231 62.300 0.022 0.000 1.160 213 V CB 0.690 32.570 31.823 0.094 0.000 0.901 213 V HN 0.979 nan 8.190 nan 0.000 0.481 214 S N 5.401 121.028 115.700 -0.121 0.000 2.998 214 S HA 0.352 4.822 4.470 0.000 0.000 0.208 214 S C 0.032 174.723 174.600 0.151 0.000 0.876 214 S CA 0.032 58.319 58.200 0.145 0.000 0.836 214 S CB 0.478 63.815 63.200 0.229 0.000 0.817 214 S HN 0.864 nan 8.310 nan 0.000 0.631 215 W N 0.041 121.276 121.300 -0.109 0.000 3.003 215 W HA 0.698 5.358 4.660 -0.000 0.000 0.362 215 W C -0.421 176.070 176.519 -0.047 0.000 1.213 215 W CA -0.583 56.692 57.345 -0.116 0.000 1.157 215 W CB 0.372 29.742 29.460 -0.150 0.000 1.493 215 W HN 0.586 nan 8.180 nan 0.000 0.589 216 G N -0.013 108.857 108.800 0.118 0.000 2.466 216 G HA2 0.365 4.325 3.960 0.000 0.000 0.291 216 G HA3 0.365 4.325 3.960 0.000 0.000 0.291 216 G C -2.166 172.840 174.900 0.176 0.000 1.460 216 G CA -0.842 44.257 45.100 -0.002 0.000 0.791 216 G HN 0.734 nan 8.290 nan 0.000 0.505 220 c N 0.927 119.535 118.600 0.014 0.000 3.074 220 c HA 0.790 5.360 4.570 0.000 0.000 0.224 220 c C 0.188 174.283 174.090 0.009 0.000 1.988 220 c CA -0.423 55.913 56.329 0.012 0.000 1.470 220 c CB -1.432 41.090 42.510 0.020 0.000 2.762 220 c HN 0.542 nan 8.230 nan 0.000 0.502 221 R N 0.531 121.007 120.500 -0.041 0.000 3.513 221 R HA 0.123 4.463 4.340 0.000 0.000 0.243 221 R C -2.022 174.227 176.300 -0.085 0.000 1.033 221 R CA -0.653 55.421 56.100 -0.043 0.000 1.083 221 R CB 0.753 31.037 30.300 -0.027 0.000 1.246 221 R HN 0.218 nan 8.270 nan 0.000 0.526 222 D N 0.718 121.084 120.400 -0.057 0.000 2.488 222 D HA 0.156 4.796 4.640 0.000 0.000 0.238 222 D C 1.411 177.657 176.300 -0.090 0.000 1.138 222 D CA 2.134 56.094 54.000 -0.067 0.000 0.873 222 D CB 0.881 41.667 40.800 -0.022 0.000 1.183 222 D HN 0.786 nan 8.370 nan 0.000 0.458 223 G N 1.191 109.909 108.800 -0.136 0.000 2.168 223 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 223 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 223 G C 0.390 175.179 174.900 -0.184 0.000 0.977 223 G CA 0.687 45.734 45.100 -0.089 0.000 0.659 223 G HN 0.459 nan 8.290 nan 0.000 0.533 224 K N -1.079 119.077 120.400 -0.407 0.000 2.295 224 K HA 0.845 5.165 4.320 0.000 0.000 0.239 224 K C -0.769 175.367 176.600 -0.774 0.000 0.991 224 K CA -0.696 55.394 56.287 -0.328 0.000 0.845 224 K CB 1.353 33.793 32.500 -0.100 0.000 1.197 224 K HN 0.192 nan 8.250 nan 0.000 0.441 225 Y N -1.195 119.129 120.300 0.041 0.000 2.534 225 Y HA 0.481 5.031 4.550 0.000 0.000 0.345 225 Y C 0.499 176.295 175.900 -0.173 0.000 1.031 225 Y CA -1.355 56.689 58.100 -0.093 0.000 1.022 225 Y CB 2.202 40.515 38.460 -0.245 0.000 1.292 225 Y HN 0.656 nan 8.280 nan 0.000 0.459 226 G N 1.653 110.417 108.800 -0.060 0.000 2.403 226 G HA2 0.439 4.399 3.960 0.000 0.000 0.259 226 G HA3 0.439 4.399 3.960 0.000 0.000 0.259 226 G C -1.304 173.279 174.900 -0.529 0.000 1.244 226 G CA -0.065 44.880 45.100 -0.258 0.000 0.849 226 G HN 0.319 nan 8.290 nan 0.000 0.532 227 F N 0.412 119.799 119.950 -0.938 0.000 2.458 227 F HA 0.601 5.128 4.527 -0.000 0.000 0.330 227 F C -0.292 174.900 175.800 -1.012 0.000 1.082 227 F CA -0.413 57.045 58.000 -0.902 0.000 0.995 227 F CB 1.963 40.165 39.000 -1.330 0.000 1.170 227 F HN 0.343 nan 8.300 nan 0.000 0.478 228 Y N -0.485 119.443 120.300 -0.619 0.000 2.512 228 Y HA 0.404 4.954 4.550 -0.000 0.000 0.348 228 Y C 0.083 175.630 175.900 -0.588 0.000 0.990 228 Y CA -1.416 56.262 58.100 -0.702 0.000 1.033 228 Y CB 1.552 39.295 38.460 -1.195 0.000 1.259 228 Y HN 0.375 nan 8.280 nan 0.000 0.461 229 T N 2.425 116.917 114.554 -0.105 0.000 2.834 229 T HA -0.028 4.322 4.350 0.000 0.000 0.298 229 T C -0.202 174.544 174.700 0.078 0.000 0.966 229 T CA -0.080 62.043 62.100 0.038 0.000 1.141 229 T CB -0.208 68.722 68.868 0.103 0.000 0.905 229 T HN 0.466 nan 8.240 nan 0.000 0.535 230 H N 4.926 124.077 119.070 0.134 0.000 3.109 230 H HA 0.149 4.705 4.556 0.000 0.000 0.266 230 H C 1.108 176.601 175.328 0.275 0.000 1.334 230 H CA -0.436 55.831 56.048 0.364 0.000 1.456 230 H CB -0.136 29.847 29.762 0.369 0.000 1.587 230 H HN 0.399 nan 8.280 nan 0.000 0.500 231 V N 5.713 125.846 119.914 0.364 0.000 2.231 231 V HA -0.338 3.782 4.120 0.000 0.000 0.250 231 V C 2.256 178.559 176.094 0.348 0.000 1.058 231 V CA 2.191 64.679 62.300 0.313 0.000 1.022 231 V CB -0.963 31.019 31.823 0.265 0.000 0.640 231 V HN 0.631 nan 8.190 nan 0.000 0.445 232 F N 1.281 121.396 119.950 0.276 0.000 2.192 232 F HA -0.185 4.341 4.527 -0.000 0.000 0.301 232 F C 2.390 178.331 175.800 0.235 0.000 1.079 232 F CA 1.669 59.810 58.000 0.236 0.000 1.303 232 F CB -0.280 38.842 39.000 0.202 0.000 1.024 232 F HN 0.004 nan 8.300 nan 0.000 0.494 233 R N -0.065 120.561 120.500 0.210 0.000 2.323 233 R HA 0.100 4.440 4.340 0.000 0.000 0.198 233 R C 0.778 177.050 176.300 -0.046 0.000 0.988 233 R CA 0.473 56.526 56.100 -0.079 0.000 1.041 233 R CB -0.113 30.091 30.300 -0.160 0.000 0.926 233 R HN 0.377 nan 8.270 nan 0.000 0.476 234 L N -0.824 120.424 121.223 0.042 0.000 3.298 234 L HA 0.171 4.511 4.340 0.000 0.000 0.296 234 L C 1.665 178.637 176.870 0.170 0.000 1.237 234 L CA -0.107 54.812 54.840 0.132 0.000 1.038 234 L CB 0.331 42.497 42.059 0.178 0.000 1.423 234 L HN -0.047 nan 8.230 nan 0.000 0.605 235 K N 0.946 121.351 120.400 0.009 0.000 2.057 235 K HA -0.149 4.171 4.320 0.000 0.000 0.207 235 K C 1.852 178.444 176.600 -0.013 0.000 1.049 235 K CA 1.164 57.449 56.287 -0.004 0.000 0.931 235 K CB 0.300 32.742 32.500 -0.097 0.000 0.714 235 K HN 0.066 nan 8.250 nan 0.000 0.440 236 K N -0.113 120.260 120.400 -0.045 0.000 2.160 236 K HA -0.217 4.103 4.320 0.000 0.000 0.206 236 K C 1.746 178.351 176.600 0.008 0.000 1.047 236 K CA 1.426 57.694 56.287 -0.031 0.000 0.930 236 K CB -0.470 32.014 32.500 -0.025 0.000 0.720 236 K HN 0.429 nan 8.250 nan 0.000 0.450 237 W N 1.578 122.834 121.300 -0.074 0.000 2.418 237 W HA -0.015 4.644 4.660 -0.001 0.000 0.292 237 W C 1.728 178.176 176.519 -0.118 0.000 1.213 237 W CA 0.746 58.043 57.345 -0.080 0.000 1.283 237 W CB -0.182 29.267 29.460 -0.018 0.000 1.119 237 W HN -0.091 nan 8.180 nan 0.000 0.542 238 I N 0.754 121.256 120.570 -0.113 0.000 2.226 238 I HA -0.355 3.815 4.170 0.000 0.000 0.245 238 I C 2.552 178.375 176.117 -0.489 0.000 1.100 238 I CA 1.404 62.496 61.300 -0.348 0.000 1.374 238 I CB -0.630 37.328 38.000 -0.070 0.000 1.057 238 I HN 0.080 nan 8.210 nan 0.000 0.413 239 Q N 0.613 120.221 119.800 -0.320 0.000 2.119 239 Q HA -0.247 4.093 4.340 0.000 0.000 0.201 239 Q C 2.118 177.894 176.000 -0.372 0.000 0.972 239 Q CA 1.144 56.764 55.803 -0.304 0.000 0.847 239 Q CB -0.390 28.242 28.738 -0.176 0.000 0.903 239 Q HN 0.281 nan 8.270 nan 0.000 0.433 240 K N 1.323 121.486 120.400 -0.395 0.000 2.074 240 K HA -0.134 4.186 4.320 0.000 0.000 0.209 240 K C 1.839 178.142 176.600 -0.495 0.000 1.048 240 K CA 1.288 57.341 56.287 -0.391 0.000 0.926 240 K CB -0.386 31.877 32.500 -0.395 0.000 0.713 240 K HN 0.046 nan 8.250 nan 0.000 0.444 241 V N 0.222 119.678 119.914 -0.764 0.000 2.871 241 V HA -0.043 4.077 4.120 0.000 0.000 0.256 241 V C 1.988 177.591 176.094 -0.818 0.000 1.082 241 V CA 1.341 63.091 62.300 -0.915 0.000 1.105 241 V CB -0.244 30.817 31.823 -1.271 0.000 0.713 241 V HN 0.255 nan 8.190 nan 0.000 0.473 242 I N -0.858 119.261 120.570 -0.752 0.000 3.172 242 I HA 0.021 4.191 4.170 0.000 0.000 0.278 242 I C 1.919 177.863 176.117 -0.290 0.000 1.174 242 I CA 0.606 61.500 61.300 -0.677 0.000 1.445 242 I CB -0.034 37.439 38.000 -0.878 0.000 1.175 242 I HN 0.192 nan 8.210 nan 0.000 0.447 243 D N 1.453 121.691 120.400 -0.270 0.000 2.137 243 D HA -0.013 4.627 4.640 0.000 0.000 0.202 243 D C 1.651 177.884 176.300 -0.112 0.000 0.970 243 D CA 0.690 54.599 54.000 -0.151 0.000 0.837 243 D CB -0.239 40.474 40.800 -0.144 0.000 0.981 243 D HN 0.154 nan 8.370 nan 0.000 0.475 244 R N 0.000 120.417 120.500 -0.139 0.000 2.786 244 R HA 0.000 4.340 4.340 0.000 0.000 0.208 244 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 244 R CB 0.000 30.240 30.300 -0.101 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535