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 3kqd_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKT 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 0.000 176.072 176.117 -0.075 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 17 V N 4.815 124.683 119.914 -0.077 0.000 2.383 17 V HA 0.793 4.914 4.120 0.001 0.000 0.275 17 V C 0.964 177.004 176.094 -0.090 0.000 1.036 17 V CA 0.922 63.146 62.300 -0.128 0.000 0.889 17 V CB 0.629 32.394 31.823 -0.097 0.000 0.985 17 V HN 1.217 nan 8.190 nan 0.000 0.459 18 G N 4.144 112.878 108.800 -0.110 0.000 2.512 18 G HA2 0.285 4.245 3.960 0.001 0.000 0.254 18 G HA3 0.285 4.245 3.960 0.001 0.000 0.254 18 G C 0.635 175.505 174.900 -0.050 0.000 1.199 18 G CA -0.259 44.804 45.100 -0.061 0.000 0.941 18 G HN 2.362 nan 8.290 nan 0.000 0.569 19 G N -2.519 106.263 108.800 -0.031 0.000 2.692 19 G HA2 0.426 4.386 3.960 0.001 0.000 0.248 19 G HA3 0.426 4.386 3.960 0.001 0.000 0.248 19 G C 0.181 175.059 174.900 -0.035 0.000 1.340 19 G CA 1.706 46.788 45.100 -0.029 0.000 0.896 19 G HN 2.918 nan 8.290 nan 0.000 0.570 20 Q N -0.853 118.923 119.800 -0.040 0.000 2.359 20 Q HA 0.817 5.158 4.340 0.001 0.000 0.275 20 Q C 0.185 176.146 176.000 -0.065 0.000 1.082 20 Q CA 0.385 56.162 55.803 -0.044 0.000 0.849 20 Q CB 1.068 29.785 28.738 -0.035 0.000 1.377 20 Q HN 1.124 nan 8.270 nan 0.000 0.452 21 E N -0.422 119.738 120.200 -0.068 0.000 2.373 21 E HA 0.378 4.728 4.350 0.001 0.000 0.263 21 E C -0.899 175.639 176.600 -0.104 0.000 1.073 21 E CA -0.452 55.893 56.400 -0.091 0.000 0.894 21 E CB 0.862 30.519 29.700 -0.070 0.000 1.008 21 E HN 0.753 nan 8.360 nan 0.000 0.420 22 c N 5.101 123.615 118.600 -0.143 0.000 2.373 22 c HA 0.256 4.827 4.570 0.001 0.000 0.354 22 c C 0.288 174.299 174.090 -0.131 0.000 1.249 22 c CA -0.848 55.388 56.329 -0.155 0.000 1.784 22 c CB -0.662 41.721 42.510 -0.212 0.000 2.408 22 c HN 0.554 nan 8.230 nan 0.000 0.542 23 K N 1.582 121.916 120.400 -0.111 0.000 2.140 23 K HA 0.162 4.482 4.320 0.001 0.000 0.237 23 K C 0.164 176.700 176.600 -0.106 0.000 1.045 23 K CA -0.407 55.826 56.287 -0.090 0.000 0.896 23 K CB 0.321 32.780 32.500 -0.068 0.000 1.122 23 K HN 0.577 nan 8.250 nan 0.000 0.503 24 D N 0.426 120.776 120.400 -0.083 0.000 2.502 24 D HA 0.051 4.692 4.640 0.001 0.000 0.249 24 D C 0.889 177.121 176.300 -0.114 0.000 1.188 24 D CA 1.446 55.394 54.000 -0.087 0.000 0.890 24 D CB 0.016 40.780 40.800 -0.059 0.000 1.140 24 D HN 0.665 nan 8.370 nan 0.000 0.505 25 G N 3.595 112.304 108.800 -0.152 0.000 2.155 25 G HA2 -0.340 3.620 3.960 0.001 0.000 0.257 25 G HA3 -0.340 3.620 3.960 0.001 0.000 0.257 25 G C 0.975 175.705 174.900 -0.283 0.000 0.983 25 G CA 0.555 45.534 45.100 -0.202 0.000 0.676 25 G HN 0.615 nan 8.290 nan 0.000 0.528 26 E N -1.178 118.851 120.200 -0.285 0.000 2.170 26 E HA 0.060 4.411 4.350 0.001 0.000 0.191 26 E C 0.918 177.193 176.600 -0.541 0.000 0.981 26 E CA 1.160 57.368 56.400 -0.319 0.000 0.830 26 E CB 0.125 29.703 29.700 -0.203 0.000 0.775 26 E HN 0.543 nan 8.360 nan 0.000 0.470 27 c N 1.875 120.100 118.600 -0.625 0.000 3.163 27 c HA 0.246 4.816 4.570 0.001 0.000 0.228 27 c C -1.600 171.872 174.090 -1.031 0.000 1.593 27 c CA -1.137 54.677 56.329 -0.859 0.000 1.489 27 c CB -0.052 42.198 42.510 -0.434 0.000 2.294 27 c HN 0.284 nan 8.230 nan 0.000 0.508 28 P HA -0.079 nan 4.420 nan 0.000 0.223 28 P C 0.866 177.881 177.300 -0.475 0.000 1.151 28 P CA 1.234 63.884 63.100 -0.750 0.000 0.787 28 P CB -0.030 31.311 31.700 -0.597 0.000 0.788 29 W N -0.282 120.954 121.300 -0.108 0.000 3.180 29 W HA 0.339 4.999 4.660 0.001 0.000 0.254 29 W C 0.671 177.173 176.519 -0.029 0.000 1.318 29 W CA -0.635 56.664 57.345 -0.077 0.000 1.608 29 W CB -1.556 27.856 29.460 -0.080 0.000 1.124 29 W HN -0.088 nan 8.180 nan 0.000 0.694 30 Q N 2.444 122.242 119.800 -0.004 0.000 2.314 30 Q HA 0.491 4.831 4.340 0.001 0.000 0.258 30 Q C -0.410 175.643 176.000 0.089 0.000 0.954 30 Q CA 0.182 56.025 55.803 0.067 0.000 0.890 30 Q CB 1.052 29.785 28.738 -0.009 0.000 1.210 30 Q HN 0.228 nan 8.270 nan 0.000 0.410 31 A N 3.853 126.738 122.820 0.109 0.000 2.380 31 A HA 0.762 5.082 4.320 0.001 0.000 0.315 31 A C -1.813 175.813 177.584 0.069 0.000 1.101 31 A CA -0.743 51.343 52.037 0.081 0.000 0.771 31 A CB 1.346 20.386 19.000 0.067 0.000 1.287 31 A HN 0.690 nan 8.150 nan 0.000 0.436 32 L N 1.812 123.042 121.223 0.012 0.000 2.376 32 L HA 0.556 4.896 4.340 0.001 0.000 0.275 32 L C -1.200 175.582 176.870 -0.147 0.000 0.987 32 L CA -0.256 54.533 54.840 -0.085 0.000 0.828 32 L CB 1.402 43.334 42.059 -0.211 0.000 1.249 32 L HN 0.639 nan 8.230 nan 0.000 0.409 33 L N 6.563 127.592 121.223 -0.324 0.000 2.281 33 L HA 0.465 4.806 4.340 0.001 0.000 0.285 33 L C -0.219 176.397 176.870 -0.424 0.000 1.074 33 L CA -0.445 54.104 54.840 -0.485 0.000 0.817 33 L CB 0.862 42.243 42.059 -1.130 0.000 1.168 33 L HN 0.634 nan 8.230 nan 0.000 0.434 34 I N 0.577 121.175 120.570 0.047 0.000 2.436 34 I HA 0.448 4.619 4.170 0.001 0.000 0.289 34 I C -0.127 176.258 176.117 0.447 0.000 1.010 34 I CA -0.937 60.496 61.300 0.222 0.000 1.098 34 I CB 1.626 39.676 38.000 0.083 0.000 1.266 34 I HN 0.522 nan 8.210 nan 0.000 0.434 35 N N 5.033 124.002 118.700 0.449 0.000 2.290 35 N HA 0.050 4.790 4.740 0.001 0.000 0.269 35 N C 0.815 176.411 175.510 0.143 0.000 1.295 35 N CA -0.063 53.128 53.050 0.236 0.000 0.932 35 N CB 0.202 38.704 38.487 0.024 0.000 1.128 35 N HN 0.724 nan 8.380 nan 0.000 0.532 36 E N -0.314 119.933 120.200 0.077 0.000 2.118 36 E HA -0.238 4.112 4.350 0.001 0.000 0.195 36 E C 0.568 177.192 176.600 0.040 0.000 0.992 36 E CA 1.421 57.850 56.400 0.049 0.000 0.804 36 E CB -0.616 29.099 29.700 0.025 0.000 0.741 36 E HN 0.766 nan 8.360 nan 0.000 0.458 37 E N 1.068 121.291 120.200 0.038 0.000 2.505 37 E HA -0.058 4.293 4.350 0.001 0.000 0.197 37 E C 0.077 176.699 176.600 0.037 0.000 1.111 37 E CA 0.168 56.587 56.400 0.031 0.000 0.887 37 E CB -0.429 29.287 29.700 0.026 0.000 0.913 37 E HN 0.207 nan 8.360 nan 0.000 0.517 38 N N 1.513 120.242 118.700 0.049 0.000 2.714 38 N HA -0.227 4.513 4.740 0.001 0.000 0.250 38 N C -1.367 174.163 175.510 0.034 0.000 1.117 38 N CA 1.228 54.303 53.050 0.041 0.000 0.719 38 N CB -0.854 37.645 38.487 0.019 0.000 1.081 38 N HN 0.469 nan 8.380 nan 0.000 0.557 39 E N -1.300 118.939 120.200 0.065 0.000 2.171 39 E HA 0.578 4.928 4.350 0.001 0.000 0.271 39 E C 0.588 177.254 176.600 0.109 0.000 0.916 39 E CA -0.712 55.723 56.400 0.059 0.000 0.774 39 E CB 1.252 30.987 29.700 0.059 0.000 1.128 39 E HN 0.269 nan 8.360 nan 0.000 0.403 40 G N 2.331 111.137 108.800 0.010 0.000 2.299 40 G HA2 0.207 4.168 3.960 0.001 0.000 0.256 40 G HA3 0.207 4.168 3.960 0.001 0.000 0.256 40 G C -0.083 174.859 174.900 0.070 0.000 1.259 40 G CA -0.433 44.638 45.100 -0.048 0.000 0.943 40 G HN 0.703 nan 8.290 nan 0.000 0.479 41 F N -0.001 119.932 119.950 -0.027 0.000 2.711 41 F HA 0.544 5.072 4.527 0.001 0.000 0.296 41 F C 0.562 176.354 175.800 -0.013 0.000 1.096 41 F CA -1.054 56.939 58.000 -0.013 0.000 1.280 41 F CB 0.366 39.353 39.000 -0.021 0.000 1.060 41 F HN 0.459 nan 8.300 nan 0.000 0.608 42 c N 0.891 119.110 118.600 -0.635 0.000 3.173 42 c HA 0.810 5.381 4.570 0.001 0.000 0.310 42 c C 0.733 174.632 174.090 -0.318 0.000 1.306 42 c CA -0.472 55.611 56.329 -0.410 0.000 1.426 42 c CB 1.147 43.348 42.510 -0.515 0.000 1.800 42 c HN 0.697 nan 8.230 nan 0.000 0.470 43 G N 0.044 108.761 108.800 -0.138 0.000 2.557 43 G HA2 0.784 4.744 3.960 0.001 0.000 0.302 43 G HA3 0.784 4.744 3.960 0.001 0.000 0.302 43 G C -0.336 174.531 174.900 -0.055 0.000 1.311 43 G CA 0.145 45.218 45.100 -0.046 0.000 1.030 43 G HN 1.340 nan 8.290 nan 0.000 0.509 44 G N -2.122 106.690 108.800 0.021 0.000 2.623 44 G HA2 0.551 4.511 3.960 0.001 0.000 0.290 44 G HA3 0.551 4.511 3.960 0.001 0.000 0.290 44 G C -1.226 173.738 174.900 0.107 0.000 1.437 44 G CA -0.420 44.709 45.100 0.048 0.000 0.798 44 G HN 0.696 nan 8.290 nan 0.000 0.488 45 T N 0.971 115.601 114.554 0.128 0.000 2.807 45 T HA 0.514 4.864 4.350 0.001 0.000 0.279 45 T C 0.225 175.021 174.700 0.160 0.000 0.993 45 T CA -0.288 61.912 62.100 0.165 0.000 0.970 45 T CB 1.459 70.420 68.868 0.154 0.000 0.950 45 T HN 0.435 nan 8.240 nan 0.000 0.441 46 I N 3.767 124.445 120.570 0.180 0.000 2.436 46 I HA 0.128 4.299 4.170 0.001 0.000 0.289 46 I C 1.010 177.216 176.117 0.148 0.000 1.083 46 I CA -0.142 61.254 61.300 0.160 0.000 1.372 46 I CB 0.632 38.717 38.000 0.142 0.000 1.408 46 I HN 0.597 nan 8.210 nan 0.000 0.516 47 L N 5.054 126.379 121.223 0.170 0.000 2.253 47 L HA 0.113 4.454 4.340 0.001 0.000 0.205 47 L C 0.870 177.844 176.870 0.172 0.000 1.078 47 L CA 0.397 55.328 54.840 0.152 0.000 0.805 47 L CB -0.156 42.005 42.059 0.171 0.000 0.963 47 L HN 0.812 nan 8.230 nan 0.000 0.459 48 S N -2.200 113.658 115.700 0.263 0.000 2.703 48 S HA 0.101 4.571 4.470 0.001 0.000 0.273 48 S C 0.436 175.284 174.600 0.413 0.000 1.178 48 S CA -0.320 58.099 58.200 0.365 0.000 0.838 48 S CB 1.105 64.520 63.200 0.359 0.000 1.178 48 S HN 0.261 nan 8.310 nan 0.000 0.494 49 E N 0.300 120.713 120.200 0.355 0.000 2.130 49 E HA -0.160 4.191 4.350 0.001 0.000 0.196 49 E C 0.811 177.236 176.600 -0.292 0.000 0.998 49 E CA 1.549 57.883 56.400 -0.111 0.000 0.806 49 E CB -0.552 28.881 29.700 -0.444 0.000 0.738 49 E HN 0.578 nan 8.360 nan 0.000 0.459 50 F N -0.686 119.247 119.950 -0.029 0.000 2.731 50 F HA 0.259 4.786 4.527 0.001 0.000 0.298 50 F C 0.087 175.594 175.800 -0.489 0.000 1.106 50 F CA -0.103 57.725 58.000 -0.287 0.000 1.329 50 F CB 0.493 39.233 39.000 -0.434 0.000 1.100 50 F HN -0.124 nan 8.300 nan 0.000 0.592 51 Y N 0.556 120.969 120.300 0.187 0.000 2.393 51 Y HA 0.536 5.086 4.550 0.001 0.000 0.341 51 Y C -0.146 175.822 175.900 0.113 0.000 0.988 51 Y CA -1.517 56.667 58.100 0.141 0.000 1.078 51 Y CB 1.298 39.835 38.460 0.128 0.000 1.203 51 Y HN -0.337 nan 8.280 nan 0.000 0.453 52 I N 4.463 125.182 120.570 0.248 0.000 2.433 52 I HA 0.275 4.445 4.170 0.001 0.000 0.292 52 I C -0.850 175.387 176.117 0.200 0.000 1.001 52 I CA -0.972 60.439 61.300 0.186 0.000 1.119 52 I CB 1.629 39.709 38.000 0.135 0.000 1.289 52 I HN 0.451 nan 8.210 nan 0.000 0.438 53 L N 6.048 127.374 121.223 0.172 0.000 2.275 53 L HA 0.654 4.995 4.340 0.001 0.000 0.288 53 L C 0.001 176.937 176.870 0.111 0.000 1.046 53 L CA 0.746 55.682 54.840 0.160 0.000 0.805 53 L CB 1.366 43.522 42.059 0.161 0.000 1.193 53 L HN 0.774 nan 8.230 nan 0.000 0.426 54 T N 3.201 117.804 114.554 0.082 0.000 2.696 54 T HA 0.825 5.176 4.350 0.001 0.000 0.291 54 T C -1.088 173.579 174.700 -0.055 0.000 1.095 54 T CA -0.115 61.986 62.100 0.002 0.000 1.026 54 T CB 1.329 70.171 68.868 -0.044 0.000 1.390 54 T HN 0.836 nan 8.240 nan 0.000 0.513 55 A N 0.616 123.346 122.820 -0.150 0.000 2.327 55 A HA 0.715 5.035 4.320 0.001 0.000 0.283 55 A C 1.446 178.820 177.584 -0.349 0.000 1.127 55 A CA 0.234 52.128 52.037 -0.239 0.000 0.810 55 A CB 0.271 19.096 19.000 -0.291 0.000 1.066 55 A HN 1.114 nan 8.150 nan 0.000 0.492 56 A N 1.379 123.934 122.820 -0.442 0.000 1.877 56 A HA -0.171 4.150 4.320 0.001 0.000 0.216 56 A C 1.883 179.178 177.584 -0.483 0.000 1.186 56 A CA 1.876 53.602 52.037 -0.518 0.000 0.620 56 A CB -1.157 17.360 19.000 -0.803 0.000 0.822 56 A HN 1.136 nan 8.150 nan 0.000 0.443 57 H N -1.097 117.595 119.070 -0.630 0.000 2.457 57 H HA -0.161 4.395 4.556 0.001 0.000 0.297 57 H C 1.973 177.385 175.328 0.140 0.000 1.092 57 H CA 1.629 57.601 56.048 -0.126 0.000 1.309 57 H CB -1.055 28.598 29.762 -0.181 0.000 1.382 57 H HN 0.417 nan 8.280 nan 0.000 0.535 58 c N 1.346 119.655 118.600 -0.484 0.000 2.410 58 c HA -0.067 4.504 4.570 0.001 0.000 0.281 58 c C 3.092 177.179 174.090 -0.005 0.000 1.318 58 c CA 0.599 56.810 56.329 -0.197 0.000 1.776 58 c CB -1.118 41.197 42.510 -0.326 0.000 1.942 58 c HN 0.524 nan 8.230 nan 0.000 0.508 59 L N -1.251 119.927 121.223 -0.076 0.000 2.353 59 L HA -0.121 4.219 4.340 0.001 0.000 0.220 59 L C 0.789 177.581 176.870 -0.130 0.000 1.133 59 L CA 1.093 55.880 54.840 -0.089 0.000 0.798 59 L CB -0.607 41.384 42.059 -0.114 0.000 0.922 59 L HN 0.404 nan 8.230 nan 0.000 0.445 60 Y N 0.965 121.288 120.300 0.039 0.000 2.960 60 Y HA 0.407 4.957 4.550 0.001 0.000 0.393 60 Y C 1.272 177.163 175.900 -0.016 0.000 1.118 60 Y CA -0.949 57.179 58.100 0.047 0.000 1.850 60 Y CB -0.973 37.545 38.460 0.096 0.000 1.827 60 Y HN 0.028 nan 8.280 nan 0.000 0.463 61 A N 0.716 123.258 122.820 -0.463 0.000 2.622 61 A HA 0.118 4.439 4.320 0.001 0.000 0.235 61 A C 1.725 179.261 177.584 -0.080 0.000 1.013 61 A CA 0.917 52.707 52.037 -0.413 0.000 0.765 61 A CB 0.070 18.570 19.000 -0.833 0.000 0.921 61 A HN 0.715 nan 8.150 nan 0.000 0.506 62 K N 2.433 122.813 120.400 -0.032 0.000 1.985 62 K HA -0.036 4.285 4.320 0.001 0.000 0.210 62 K C 1.309 177.945 176.600 0.059 0.000 1.047 62 K CA 1.998 58.295 56.287 0.017 0.000 0.932 62 K CB -0.173 32.327 32.500 0.000 0.000 0.716 62 K HN 0.933 nan 8.250 nan 0.000 0.439 63 R N -0.365 120.172 120.500 0.062 0.000 2.534 63 R HA 0.576 4.917 4.340 0.001 0.000 0.301 63 R C -1.361 175.029 176.300 0.150 0.000 0.961 63 R CA -0.857 55.264 56.100 0.034 0.000 0.871 63 R CB 1.072 31.367 30.300 -0.008 0.000 1.170 63 R HN 0.465 nan 8.270 nan 0.000 0.446 64 F N 0.620 120.616 119.950 0.076 0.000 2.599 64 F HA 0.635 5.162 4.527 0.001 0.000 0.311 64 F C -1.233 174.635 175.800 0.115 0.000 1.076 64 F CA -1.113 56.981 58.000 0.157 0.000 0.937 64 F CB 1.460 40.676 39.000 0.361 0.000 1.282 64 F HN 0.272 nan 8.300 nan 0.000 0.460 65 K N 1.006 121.577 120.400 0.286 0.000 2.280 65 K HA 0.825 5.146 4.320 0.001 0.000 0.234 65 K C -1.616 175.132 176.600 0.247 0.000 1.028 65 K CA -1.310 55.079 56.287 0.169 0.000 0.882 65 K CB 2.521 35.077 32.500 0.094 0.000 1.194 65 K HN 0.532 nan 8.250 nan 0.000 0.458 66 V N 1.663 121.681 119.914 0.174 0.000 2.444 66 V HA 0.380 4.500 4.120 0.001 0.000 0.294 66 V C -0.490 175.676 176.094 0.119 0.000 1.022 66 V CA -0.807 61.580 62.300 0.145 0.000 0.850 66 V CB 1.294 33.201 31.823 0.140 0.000 0.992 66 V HN 0.592 nan 8.190 nan 0.000 0.426 67 R N 3.562 124.100 120.500 0.063 0.000 2.346 67 R HA 0.789 5.130 4.340 0.001 0.000 0.311 67 R C -0.797 175.535 176.300 0.052 0.000 0.983 67 R CA -0.350 55.779 56.100 0.048 0.000 0.880 67 R CB 1.765 32.051 30.300 -0.024 0.000 1.100 67 R HN 0.703 nan 8.270 nan 0.000 0.453 68 V N 0.707 120.668 119.914 0.078 0.000 3.001 68 V HA 0.764 4.885 4.120 0.001 0.000 0.314 68 V C 0.600 176.731 176.094 0.061 0.000 1.099 68 V CA 0.005 62.345 62.300 0.067 0.000 0.989 68 V CB 1.588 33.442 31.823 0.052 0.000 1.040 68 V HN 0.933 nan 8.190 nan 0.000 0.434 69 G N 1.260 110.086 108.800 0.043 0.000 2.166 69 G HA2 -0.238 3.722 3.960 0.001 0.000 0.260 69 G HA3 -0.238 3.722 3.960 0.001 0.000 0.260 69 G C -0.105 174.818 174.900 0.038 0.000 0.986 69 G CA 0.739 45.855 45.100 0.025 0.000 0.683 69 G HN 1.304 nan 8.290 nan 0.000 0.527 70 D N -0.938 119.508 120.400 0.076 0.000 2.210 70 D HA 0.654 5.294 4.640 0.001 0.000 0.249 70 D C 1.365 177.825 176.300 0.267 0.000 1.078 70 D CA -0.705 53.368 54.000 0.120 0.000 0.875 70 D CB 0.562 41.392 40.800 0.050 0.000 1.175 70 D HN 0.196 nan 8.370 nan 0.000 0.440 71 R N 1.916 122.564 120.500 0.245 0.000 2.635 71 R HA 0.138 4.479 4.340 0.001 0.000 0.241 71 R C -0.280 176.171 176.300 0.252 0.000 0.941 71 R CA -0.288 55.928 56.100 0.195 0.000 1.014 71 R CB 0.446 30.758 30.300 0.020 0.000 1.517 71 R HN 0.305 nan 8.270 nan 0.000 0.594 72 N N 0.683 119.518 118.700 0.226 0.000 2.519 72 N HA 0.027 4.768 4.740 0.001 0.000 0.286 72 N C 0.499 176.082 175.510 0.121 0.000 1.079 72 N CA -0.083 53.074 53.050 0.178 0.000 0.878 72 N CB 1.768 40.306 38.487 0.085 0.000 1.375 72 N HN -0.010 nan 8.380 nan 0.000 0.514 73 T N 0.796 115.409 114.554 0.098 0.000 2.737 73 T HA -0.195 4.155 4.350 0.001 0.000 0.265 73 T C 1.185 175.881 174.700 -0.006 0.000 1.038 73 T CA 1.578 63.660 62.100 -0.029 0.000 1.144 73 T CB -0.402 68.400 68.868 -0.111 0.000 0.866 73 T HN 0.699 nan 8.240 nan 0.000 0.434 74 E N 0.773 120.985 120.200 0.019 0.000 2.204 74 E HA -0.088 4.262 4.350 0.001 0.000 0.195 74 E C 0.967 177.575 176.600 0.013 0.000 0.990 74 E CA 0.583 56.992 56.400 0.015 0.000 0.821 74 E CB -0.100 29.613 29.700 0.023 0.000 0.750 74 E HN 0.430 nan 8.360 nan 0.000 0.477 75 Q N 1.190 121.001 119.800 0.018 0.000 2.331 75 Q HA 0.212 4.553 4.340 0.001 0.000 0.267 75 Q C -0.972 175.036 176.000 0.012 0.000 1.006 75 Q CA -0.302 55.509 55.803 0.014 0.000 0.818 75 Q CB 2.003 30.751 28.738 0.016 0.000 1.276 75 Q HN 0.223 nan 8.270 nan 0.000 0.450 76 E N 1.906 122.109 120.200 0.006 0.000 2.366 76 E HA -0.035 4.316 4.350 0.001 0.000 0.266 76 E C -0.018 176.586 176.600 0.006 0.000 1.015 76 E CA 0.306 56.708 56.400 0.003 0.000 0.906 76 E CB 0.711 30.411 29.700 -0.001 0.000 0.979 76 E HN 0.493 nan 8.360 nan 0.000 0.443 77 E N 1.523 121.728 120.200 0.008 0.000 2.474 77 E HA 0.065 4.415 4.350 0.001 0.000 0.195 77 E C 1.257 177.859 176.600 0.004 0.000 1.039 77 E CA 0.305 56.709 56.400 0.008 0.000 0.881 77 E CB 0.386 30.094 29.700 0.014 0.000 0.970 77 E HN 0.937 nan 8.360 nan 0.000 0.486 78 G N 0.940 109.741 108.800 0.002 0.000 2.623 78 G HA2 -0.407 3.553 3.960 0.001 0.000 0.241 78 G HA3 -0.407 3.553 3.960 0.001 0.000 0.241 78 G C 1.128 176.029 174.900 0.002 0.000 1.114 78 G CA 0.465 45.565 45.100 -0.000 0.000 0.682 78 G HN 0.505 nan 8.290 nan 0.000 0.524 79 G N 0.389 109.193 108.800 0.006 0.000 3.042 79 G HA2 0.414 4.374 3.960 0.001 0.000 0.212 79 G HA3 0.414 4.374 3.960 0.001 0.000 0.212 79 G C 0.424 175.337 174.900 0.021 0.000 1.166 79 G CA 0.846 45.953 45.100 0.011 0.000 0.767 79 G HN 0.639 nan 8.290 nan 0.000 0.546 80 E N 0.577 120.788 120.200 0.018 0.000 2.373 80 E HA 0.530 4.881 4.350 0.001 0.000 0.267 80 E C -0.341 176.275 176.600 0.027 0.000 1.032 80 E CA -0.286 56.129 56.400 0.025 0.000 0.889 80 E CB 0.876 30.585 29.700 0.014 0.000 0.984 80 E HN 0.159 nan 8.360 nan 0.000 0.425 81 A N 3.318 126.169 122.820 0.052 0.000 2.488 81 A HA 0.477 4.798 4.320 0.001 0.000 0.298 81 A C -1.340 176.298 177.584 0.090 0.000 1.044 81 A CA -0.707 51.363 52.037 0.055 0.000 0.693 81 A CB 1.575 20.643 19.000 0.113 0.000 1.272 81 A HN 0.381 nan 8.150 nan 0.000 0.402 82 V N 3.422 123.330 119.914 -0.009 0.000 2.427 82 V HA 0.477 4.598 4.120 0.001 0.000 0.286 82 V C -0.330 175.695 176.094 -0.116 0.000 1.034 82 V CA -0.376 61.927 62.300 0.005 0.000 0.893 82 V CB 1.284 33.096 31.823 -0.018 0.000 0.982 82 V HN 0.885 nan 8.190 nan 0.000 0.452 83 H N 2.762 121.828 119.070 -0.007 0.000 2.589 83 H HA 0.463 5.019 4.556 0.001 0.000 0.351 83 H C -0.640 174.681 175.328 -0.012 0.000 1.074 83 H CA -0.583 55.455 56.048 -0.016 0.000 1.203 83 H CB 2.495 32.245 29.762 -0.021 0.000 1.558 83 H HN 0.683 nan 8.280 nan 0.000 0.522 84 E N 1.403 121.636 120.200 0.056 0.000 2.314 84 E HA 0.285 4.635 4.350 0.001 0.000 0.262 84 E C -0.446 176.159 176.600 0.008 0.000 1.093 84 E CA -0.828 55.575 56.400 0.006 0.000 0.908 84 E CB 1.718 31.401 29.700 -0.028 0.000 1.091 84 E HN 0.174 nan 8.360 nan 0.000 0.425 85 V N 2.369 122.241 119.914 -0.070 0.000 2.383 85 V HA 0.040 4.161 4.120 0.001 0.000 0.275 85 V C 1.013 177.062 176.094 -0.075 0.000 1.036 85 V CA -0.019 62.231 62.300 -0.083 0.000 0.889 85 V CB 1.165 32.866 31.823 -0.203 0.000 0.985 85 V HN 0.782 nan 8.190 nan 0.000 0.459 86 E N 3.475 123.652 120.200 -0.038 0.000 2.024 86 E HA 0.040 4.390 4.350 0.001 0.000 0.190 86 E C -0.051 176.525 176.600 -0.041 0.000 0.974 86 E CA 0.872 57.249 56.400 -0.039 0.000 0.810 86 E CB 0.638 30.319 29.700 -0.033 0.000 0.775 86 E HN 0.545 nan 8.360 nan 0.000 0.453 87 V N 1.727 121.626 119.914 -0.026 0.000 2.604 87 V HA 0.297 4.418 4.120 0.001 0.000 0.305 87 V C -0.429 175.684 176.094 0.031 0.000 1.043 87 V CA -0.828 61.471 62.300 -0.002 0.000 0.888 87 V CB 1.850 33.678 31.823 0.008 0.000 0.995 87 V HN -0.025 nan 8.190 nan 0.000 0.429 88 V N 5.755 125.694 119.914 0.041 0.000 2.328 88 V HA 0.462 4.583 4.120 0.001 0.000 0.278 88 V C -0.235 175.920 176.094 0.102 0.000 1.021 88 V CA -0.212 62.142 62.300 0.091 0.000 0.838 88 V CB 1.224 33.103 31.823 0.094 0.000 0.999 88 V HN 0.724 nan 8.190 nan 0.000 0.447 89 I N 5.336 125.986 120.570 0.133 0.000 2.361 89 I HA 0.376 4.547 4.170 0.001 0.000 0.282 89 I C 0.289 176.590 176.117 0.307 0.000 1.075 89 I CA 0.027 61.407 61.300 0.134 0.000 1.205 89 I CB 0.589 38.581 38.000 -0.013 0.000 1.406 89 I HN 0.479 nan 8.210 nan 0.000 0.481 90 K N 4.544 125.118 120.400 0.290 0.000 2.130 90 K HA 0.273 4.593 4.320 0.001 0.000 0.268 90 K C -0.267 176.566 176.600 0.390 0.000 0.983 90 K CA -0.695 55.776 56.287 0.305 0.000 0.893 90 K CB 0.868 33.469 32.500 0.169 0.000 1.066 90 K HN 0.461 nan 8.250 nan 0.000 0.450 91 H N 3.763 122.939 119.070 0.176 0.000 2.864 91 H HA -0.003 4.554 4.556 0.001 0.000 0.281 91 H C 0.487 175.846 175.328 0.052 0.000 1.093 91 H CA 0.161 56.203 56.048 -0.011 0.000 1.453 91 H CB 0.726 30.220 29.762 -0.447 0.000 1.462 91 H HN 0.715 nan 8.280 nan 0.000 0.480 92 N N 4.149 122.860 118.700 0.017 0.000 2.348 92 N HA -0.172 4.568 4.740 0.001 0.000 0.185 92 N C 1.181 176.719 175.510 0.047 0.000 1.019 92 N CA 0.971 54.051 53.050 0.049 0.000 0.880 92 N CB -0.149 38.336 38.487 -0.004 0.000 0.965 92 N HN 0.489 nan 8.380 nan 0.000 0.437 93 R N -1.100 119.412 120.500 0.019 0.000 2.339 93 R HA 0.052 4.392 4.340 0.001 0.000 0.199 93 R C -0.273 176.024 176.300 -0.005 0.000 1.018 93 R CA -0.096 55.870 56.100 -0.223 0.000 1.036 93 R CB -0.408 29.269 30.300 -1.039 0.000 0.899 93 R HN 0.285 nan 8.270 nan 0.000 0.473 94 F N 1.227 121.216 119.950 0.064 0.000 2.427 94 F HA 0.170 4.697 4.527 0.001 0.000 0.352 94 F C 0.142 175.976 175.800 0.056 0.000 1.100 94 F CA 0.137 58.201 58.000 0.107 0.000 1.191 94 F CB 1.219 40.272 39.000 0.088 0.000 1.128 94 F HN -0.286 nan 8.300 nan 0.000 0.533 95 T N 4.883 118.731 114.554 -1.177 0.000 2.956 95 T HA 0.242 4.593 4.350 0.001 0.000 0.312 95 T C 0.359 174.412 174.700 -1.077 0.000 1.151 95 T CA -0.559 60.987 62.100 -0.923 0.000 1.024 95 T CB 1.399 70.052 68.868 -0.359 0.000 1.140 95 T HN 0.811 nan 8.240 nan 0.000 0.473 96 K N 2.221 122.190 120.400 -0.718 0.000 2.442 96 K HA 0.003 4.323 4.320 0.001 0.000 0.198 96 K C 0.960 177.490 176.600 -0.116 0.000 1.042 96 K CA 1.036 57.119 56.287 -0.340 0.000 0.958 96 K CB 0.161 32.536 32.500 -0.207 0.000 0.766 96 K HN 0.493 nan 8.250 nan 0.000 0.474 97 E N 1.134 121.226 120.200 -0.179 0.000 2.170 97 E HA -0.083 4.267 4.350 0.001 0.000 0.191 97 E C 1.939 178.485 176.600 -0.090 0.000 0.981 97 E CA 1.755 58.091 56.400 -0.106 0.000 0.830 97 E CB 0.120 29.769 29.700 -0.085 0.000 0.775 97 E HN 0.651 nan 8.360 nan 0.000 0.470 98 T N -3.931 110.561 114.554 -0.104 0.000 2.978 98 T HA -0.004 4.347 4.350 0.001 0.000 0.248 98 T C 0.650 175.344 174.700 -0.010 0.000 1.018 98 T CA -0.085 61.985 62.100 -0.051 0.000 1.026 98 T CB -0.147 68.719 68.868 -0.003 0.000 1.032 98 T HN 0.005 nan 8.240 nan 0.000 0.485 99 Y N 1.254 121.397 120.300 -0.261 0.000 4.604 99 Y HA -0.138 4.413 4.550 0.001 0.000 0.230 99 Y C 0.169 176.185 175.900 0.192 0.000 1.066 99 Y CA 0.352 58.412 58.100 -0.067 0.000 1.990 99 Y CB -2.122 36.105 38.460 -0.388 0.000 1.619 99 Y HN 0.398 nan 8.280 nan 0.000 0.649 100 D N -0.265 120.251 120.400 0.193 0.000 2.304 100 D HA 0.342 4.983 4.640 0.001 0.000 0.247 100 D C 0.484 177.016 176.300 0.386 0.000 1.089 100 D CA 0.272 54.367 54.000 0.157 0.000 0.910 100 D CB 0.133 40.952 40.800 0.033 0.000 1.199 100 D HN 0.067 nan 8.370 nan 0.000 0.426 101 F N -0.043 119.998 119.950 0.151 0.000 3.071 101 F HA -0.234 4.294 4.527 0.001 0.000 0.295 101 F C 0.490 176.180 175.800 -0.185 0.000 0.919 101 F CA 0.056 57.996 58.000 -0.101 0.000 1.050 101 F CB -1.558 37.285 39.000 -0.262 0.000 1.040 101 F HN 0.292 nan 8.300 nan 0.000 0.692 102 D N 2.262 122.676 120.400 0.024 0.000 2.545 102 D HA 0.434 5.075 4.640 0.001 0.000 0.227 102 D C -0.017 176.120 176.300 -0.271 0.000 1.150 102 D CA 0.501 54.418 54.000 -0.139 0.000 1.046 102 D CB 0.017 40.874 40.800 0.096 0.000 1.098 102 D HN 0.480 nan 8.370 nan 0.000 0.502 103 I N 0.863 121.200 120.570 -0.388 0.000 2.722 103 I HA 0.632 4.802 4.170 0.001 0.000 0.292 103 I C -1.814 174.198 176.117 -0.176 0.000 1.267 103 I CA -0.553 60.528 61.300 -0.364 0.000 1.036 103 I CB 1.637 39.192 38.000 -0.742 0.000 1.281 103 I HN 0.224 nan 8.210 nan 0.000 0.423 104 A N 6.069 128.911 122.820 0.036 0.000 2.572 104 A HA 0.839 5.159 4.320 0.001 0.000 0.295 104 A C -1.938 175.827 177.584 0.301 0.000 1.072 104 A CA -0.532 51.650 52.037 0.242 0.000 0.691 104 A CB 2.052 21.120 19.000 0.113 0.000 1.291 104 A HN 0.408 nan 8.150 nan 0.000 0.404 105 V N 1.755 121.871 119.914 0.336 0.000 2.540 105 V HA 0.511 4.631 4.120 0.001 0.000 0.302 105 V C -0.622 175.611 176.094 0.232 0.000 1.035 105 V CA -0.322 62.127 62.300 0.247 0.000 0.873 105 V CB 1.325 33.231 31.823 0.139 0.000 0.992 105 V HN 0.712 nan 8.190 nan 0.000 0.428 106 L N 4.811 126.180 121.223 0.243 0.000 2.313 106 L HA 0.659 5.000 4.340 0.001 0.000 0.283 106 L C 0.089 177.051 176.870 0.154 0.000 1.013 106 L CA -0.520 54.437 54.840 0.196 0.000 0.816 106 L CB 1.515 43.695 42.059 0.202 0.000 1.236 106 L HN 0.543 nan 8.230 nan 0.000 0.419 107 R N 3.375 123.900 120.500 0.042 0.000 2.346 107 R HA 0.640 4.981 4.340 0.001 0.000 0.311 107 R C -1.054 175.188 176.300 -0.098 0.000 0.983 107 R CA -0.636 55.323 56.100 -0.234 0.000 0.880 107 R CB 1.122 31.290 30.300 -0.219 0.000 1.100 107 R HN 0.594 nan 8.270 nan 0.000 0.453 108 L N 3.727 124.919 121.223 -0.053 0.000 2.379 108 L HA 0.306 4.647 4.340 0.001 0.000 0.269 108 L C 1.472 178.441 176.870 0.165 0.000 1.084 108 L CA -0.444 54.437 54.840 0.068 0.000 0.802 108 L CB 1.168 43.255 42.059 0.046 0.000 1.175 108 L HN 0.625 nan 8.230 nan 0.000 0.448 109 K N 0.612 121.085 120.400 0.121 0.000 2.057 109 K HA -0.049 4.271 4.320 0.001 0.000 0.206 109 K C 0.562 177.286 176.600 0.206 0.000 1.050 109 K CA 1.238 57.593 56.287 0.113 0.000 0.935 109 K CB 0.140 32.665 32.500 0.043 0.000 0.715 109 K HN 0.800 nan 8.250 nan 0.000 0.439 110 T N -0.136 114.526 114.554 0.180 0.000 2.856 110 T HA 0.500 4.851 4.350 0.001 0.000 0.283 110 T C -2.828 171.819 174.700 -0.089 0.000 1.008 110 T CA -2.514 59.648 62.100 0.103 0.000 0.997 110 T CB 1.877 70.743 68.868 -0.003 0.000 0.992 110 T HN -0.077 nan 8.240 nan 0.000 0.454 111 P HA 0.364 nan 4.420 nan 0.000 0.275 111 P C -0.262 176.815 177.300 -0.371 0.000 1.228 111 P CA -0.628 61.914 63.100 -0.930 0.000 0.786 111 P CB 0.660 31.684 31.700 -1.126 0.000 0.927 112 I N 1.556 121.831 120.570 -0.492 0.000 2.588 112 I HA 0.053 4.224 4.170 0.001 0.000 0.283 112 I C 0.921 176.796 176.117 -0.402 0.000 1.119 112 I CA 0.440 61.528 61.300 -0.354 0.000 1.419 112 I CB 0.174 38.021 38.000 -0.256 0.000 1.394 112 I HN 0.205 nan 8.210 nan 0.000 0.562 113 T N 6.948 121.404 114.554 -0.163 0.000 2.729 113 T HA 0.328 4.679 4.350 0.001 0.000 0.296 113 T C -0.255 174.450 174.700 0.008 0.000 0.928 113 T CA -0.279 61.725 62.100 -0.160 0.000 1.045 113 T CB -0.110 68.728 68.868 -0.051 0.000 0.902 113 T HN 0.069 nan 8.240 nan 0.000 0.500 114 F N 4.846 124.784 119.950 -0.020 0.000 2.427 114 F HA 0.595 5.123 4.527 0.001 0.000 0.352 114 F C 1.158 176.952 175.800 -0.011 0.000 1.100 114 F CA -1.249 56.743 58.000 -0.013 0.000 1.191 114 F CB 0.387 39.386 39.000 -0.002 0.000 1.128 114 F HN 0.554 nan 8.300 nan 0.000 0.533 115 R N 1.120 121.729 120.500 0.180 0.000 2.907 115 R HA 0.528 4.869 4.340 0.001 0.000 0.266 115 R C -1.212 175.106 176.300 0.030 0.000 1.031 115 R CA -1.290 54.858 56.100 0.081 0.000 0.904 115 R CB 1.161 31.493 30.300 0.054 0.000 1.358 115 R HN 0.482 nan 8.270 nan 0.000 0.438 116 M N 2.440 122.041 119.600 0.001 0.000 2.260 116 M HA 0.036 4.516 4.480 0.001 0.000 0.348 116 M C -0.184 176.085 176.300 -0.052 0.000 1.342 116 M CA 1.202 56.481 55.300 -0.035 0.000 1.040 116 M CB -0.003 32.579 32.600 -0.030 0.000 1.810 116 M HN 0.760 nan 8.290 nan 0.000 0.453 117 N N 1.406 120.041 118.700 -0.108 0.000 2.965 117 N HA -0.144 4.596 4.740 0.001 0.000 0.232 117 N C -1.266 174.174 175.510 -0.117 0.000 0.913 117 N CA 1.088 54.054 53.050 -0.140 0.000 0.981 117 N CB -1.192 37.239 38.487 -0.094 0.000 1.077 117 N HN 0.493 nan 8.380 nan 0.000 0.589 118 V N -0.163 119.713 119.914 -0.063 0.000 2.445 118 V HA 0.866 4.986 4.120 0.001 0.000 0.283 118 V C -0.015 176.066 176.094 -0.021 0.000 1.014 118 V CA -0.307 61.996 62.300 0.006 0.000 0.852 118 V CB 1.598 33.486 31.823 0.109 0.000 1.021 118 V HN 0.377 nan 8.190 nan 0.000 0.435 119 A N 6.306 129.019 122.820 -0.180 0.000 2.604 119 A HA 1.017 5.338 4.320 0.001 0.000 0.295 119 A C -3.268 174.141 177.584 -0.292 0.000 1.067 119 A CA -1.370 50.389 52.037 -0.464 0.000 0.683 119 A CB 2.480 21.336 19.000 -0.240 0.000 1.281 119 A HN 0.474 nan 8.150 nan 0.000 0.407 120 P HA 0.539 nan 4.420 nan 0.000 0.278 120 P C -0.304 177.017 177.300 0.036 0.000 1.258 120 P CA -0.091 62.945 63.100 -0.108 0.000 0.811 120 P CB 1.508 33.113 31.700 -0.159 0.000 1.063 121 A N 1.138 123.944 122.820 -0.022 0.000 2.304 121 A HA 0.419 4.740 4.320 0.001 0.000 0.301 121 A C 0.180 177.627 177.584 -0.228 0.000 1.132 121 A CA -0.461 51.358 52.037 -0.362 0.000 0.819 121 A CB -0.061 18.604 19.000 -0.558 0.000 1.094 121 A HN 0.622 nan 8.150 nan 0.000 0.492 122 C N 1.479 120.577 119.300 -0.336 0.000 2.652 122 C HA 0.402 4.863 4.460 0.001 0.000 0.412 122 C C 0.888 175.891 174.990 0.022 0.000 1.294 122 C CA -0.073 58.809 59.018 -0.227 0.000 2.127 122 C CB -1.003 26.361 27.740 -0.625 0.000 2.691 122 C HN 0.736 nan 8.230 nan 0.000 0.615 123 L N 1.437 122.737 121.223 0.128 0.000 2.397 123 L HA 0.500 4.841 4.340 0.001 0.000 0.266 123 L C 0.331 177.374 176.870 0.289 0.000 1.040 123 L CA -0.420 54.537 54.840 0.194 0.000 0.800 123 L CB 0.697 42.836 42.059 0.133 0.000 1.324 123 L HN 0.658 nan 8.230 nan 0.000 0.469 124 E N -0.337 119.928 120.200 0.109 0.000 2.221 124 E HA 0.257 4.608 4.350 0.001 0.000 0.268 124 E C 0.088 176.744 176.600 0.093 0.000 0.933 124 E CA -0.655 55.791 56.400 0.077 0.000 0.809 124 E CB 2.299 32.013 29.700 0.023 0.000 1.190 124 E HN 0.365 nan 8.360 nan 0.000 0.406 125 R N 1.910 122.444 120.500 0.057 0.000 2.127 125 R HA -0.222 4.118 4.340 0.001 0.000 0.228 125 R C 0.907 177.204 176.300 -0.004 0.000 1.125 125 R CA 2.425 58.541 56.100 0.026 0.000 0.904 125 R CB -0.267 30.043 30.300 0.017 0.000 0.831 125 R HN 0.596 nan 8.270 nan 0.000 0.431 126 D N -0.585 119.816 120.400 0.001 0.000 2.123 126 D HA -0.215 4.425 4.640 0.001 0.000 0.196 126 D C 1.602 177.871 176.300 -0.051 0.000 0.992 126 D CA 1.243 55.224 54.000 -0.031 0.000 0.833 126 D CB -0.657 40.133 40.800 -0.017 0.000 0.954 126 D HN 0.434 nan 8.370 nan 0.000 0.455 127 W N 2.080 123.274 121.300 -0.177 0.000 2.338 127 W HA -0.154 4.506 4.660 0.001 0.000 0.304 127 W C 2.480 178.816 176.519 -0.304 0.000 1.212 127 W CA 2.355 59.550 57.345 -0.249 0.000 1.264 127 W CB -0.319 28.977 29.460 -0.273 0.000 1.142 127 W HN -0.015 nan 8.180 nan 0.000 0.512 128 A N 0.193 122.904 122.820 -0.181 0.000 1.908 128 A HA -0.249 4.072 4.320 0.001 0.000 0.218 128 A C 1.834 179.165 177.584 -0.423 0.000 1.181 128 A CA 2.032 53.867 52.037 -0.337 0.000 0.627 128 A CB -0.876 18.062 19.000 -0.102 0.000 0.818 128 A HN 0.492 nan 8.150 nan 0.000 0.445 129 E N 0.315 120.330 120.200 -0.309 0.000 2.072 129 E HA -0.106 4.245 4.350 0.001 0.000 0.191 129 E C 1.589 177.971 176.600 -0.363 0.000 0.985 129 E CA 1.278 57.494 56.400 -0.306 0.000 0.801 129 E CB -0.203 29.375 29.700 -0.204 0.000 0.750 129 E HN 0.701 nan 8.360 nan 0.000 0.452 130 S N 0.154 115.628 115.700 -0.376 0.000 2.871 130 S HA 0.134 4.605 4.470 0.001 0.000 0.254 130 S C 1.007 175.315 174.600 -0.487 0.000 1.088 130 S CA -0.027 57.954 58.200 -0.364 0.000 1.166 130 S CB 0.027 63.064 63.200 -0.272 0.000 0.826 130 S HN 0.222 nan 8.310 nan 0.000 0.471 131 M N 0.964 120.162 119.600 -0.669 0.000 2.801 131 M HA -0.269 4.212 4.480 0.001 0.000 0.148 131 M C 1.432 177.160 176.300 -0.952 0.000 0.695 131 M CA 2.054 56.702 55.300 -1.087 0.000 0.559 131 M CB -1.984 30.141 32.600 -0.791 0.000 2.057 131 M HN 0.752 nan 8.290 nan 0.000 0.278 132 T N -2.782 111.434 114.554 -0.563 0.000 3.065 132 T HA 0.140 4.491 4.350 0.001 0.000 0.252 132 T C 0.759 175.330 174.700 -0.215 0.000 1.099 132 T CA -0.121 61.766 62.100 -0.355 0.000 1.063 132 T CB 0.044 68.738 68.868 -0.289 0.000 0.948 132 T HN 0.420 nan 8.240 nan 0.000 0.506 133 Q N 1.023 120.722 119.800 -0.168 0.000 2.454 133 Q HA 0.331 4.671 4.340 0.001 0.000 0.247 133 Q C 1.725 177.799 176.000 0.123 0.000 1.028 133 Q CA 0.434 56.240 55.803 0.005 0.000 0.910 133 Q CB 0.844 29.625 28.738 0.071 0.000 1.276 133 Q HN 0.529 nan 8.270 nan 0.000 0.489 134 K N 1.126 121.585 120.400 0.099 0.000 2.026 134 K HA -0.083 4.238 4.320 0.001 0.000 0.208 134 K C 1.319 178.005 176.600 0.144 0.000 1.048 134 K CA 2.112 58.461 56.287 0.104 0.000 0.929 134 K CB -0.663 31.867 32.500 0.050 0.000 0.713 134 K HN 0.847 nan 8.250 nan 0.000 0.439 135 T N -4.857 109.756 114.554 0.099 0.000 2.887 135 T HA 0.651 5.002 4.350 0.001 0.000 0.292 135 T C 0.296 174.927 174.700 -0.115 0.000 1.087 135 T CA -0.232 61.850 62.100 -0.031 0.000 1.009 135 T CB 1.904 70.753 68.868 -0.032 0.000 1.203 135 T HN 0.622 nan 8.240 nan 0.000 0.518 136 G N -0.297 108.313 108.800 -0.317 0.000 2.730 136 G HA2 0.704 4.664 3.960 0.001 0.000 0.289 136 G HA3 0.704 4.664 3.960 0.001 0.000 0.289 136 G C -1.640 173.023 174.900 -0.396 0.000 1.341 136 G CA -1.075 43.746 45.100 -0.466 0.000 0.932 136 G HN 0.800 nan 8.290 nan 0.000 0.481 137 I N 0.027 120.348 120.570 -0.415 0.000 2.465 137 I HA 0.481 4.651 4.170 0.001 0.000 0.291 137 I C -0.138 175.841 176.117 -0.229 0.000 1.014 137 I CA -0.957 60.227 61.300 -0.194 0.000 1.093 137 I CB 1.962 39.961 38.000 -0.002 0.000 1.267 137 I HN 0.305 nan 8.210 nan 0.000 0.431 138 V N 5.645 125.505 119.914 -0.091 0.000 2.732 138 V HA 0.905 5.026 4.120 0.001 0.000 0.310 138 V C -0.438 175.683 176.094 0.045 0.000 1.053 138 V CA 0.001 62.330 62.300 0.048 0.000 0.957 138 V CB 2.054 34.006 31.823 0.215 0.000 1.018 138 V HN 0.932 nan 8.190 nan 0.000 0.452 139 S N 3.335 119.074 115.700 0.065 0.000 2.550 139 S HA 0.991 5.462 4.470 0.001 0.000 0.270 139 S C -0.517 174.082 174.600 -0.002 0.000 1.145 139 S CA -0.108 58.093 58.200 0.001 0.000 0.852 139 S CB 1.592 64.781 63.200 -0.018 0.000 1.119 139 S HN 1.958 nan 8.310 nan 0.000 0.465 140 G N -0.060 108.690 108.800 -0.084 0.000 2.328 140 G HA2 0.484 4.445 3.960 0.001 0.000 0.295 140 G HA3 0.484 4.445 3.960 0.001 0.000 0.295 140 G C -1.190 173.621 174.900 -0.149 0.000 1.413 140 G CA -0.826 44.239 45.100 -0.060 0.000 0.817 140 G HN 0.573 nan 8.290 nan 0.000 0.546 141 F N 1.264 121.208 119.950 -0.010 0.000 2.641 141 F HA 0.370 4.898 4.527 0.001 0.000 0.302 141 F C 1.852 177.653 175.800 0.001 0.000 1.098 141 F CA 0.298 58.292 58.000 -0.009 0.000 1.318 141 F CB 0.813 39.804 39.000 -0.014 0.000 1.035 141 F HN 0.621 nan 8.300 nan 0.000 0.551 142 G N 0.210 109.092 108.800 0.137 0.000 2.634 142 G HA2 0.248 4.209 3.960 0.001 0.000 0.255 142 G HA3 0.248 4.209 3.960 0.001 0.000 0.255 142 G C -0.177 174.762 174.900 0.065 0.000 1.205 142 G CA -0.710 44.448 45.100 0.097 0.000 0.884 142 G HN 0.142 nan 8.290 nan 0.000 0.549 143 R N -0.954 119.583 120.500 0.060 0.000 2.505 143 R HA -0.020 4.320 4.340 0.001 0.000 0.274 143 R C 1.902 178.197 176.300 -0.009 0.000 0.955 143 R CA 1.075 57.203 56.100 0.046 0.000 1.109 143 R CB 0.304 30.638 30.300 0.057 0.000 0.890 143 R HN 0.712 nan 8.270 nan 0.000 0.415 144 T N -1.022 113.510 114.554 -0.036 0.000 3.081 144 T HA 0.056 4.406 4.350 0.001 0.000 0.255 144 T C 0.031 174.381 174.700 -0.584 0.000 1.113 144 T CA 0.322 62.286 62.100 -0.228 0.000 1.082 144 T CB 0.002 68.764 68.868 -0.177 0.000 0.939 144 T HN 0.657 nan 8.240 nan 0.000 0.506 145 H N -0.800 118.282 119.070 0.021 0.000 2.996 145 H HA 0.432 4.989 4.556 0.001 0.000 0.368 145 H C 0.706 176.045 175.328 0.019 0.000 1.185 145 H CA -0.772 55.286 56.048 0.017 0.000 1.160 145 H CB 1.785 31.556 29.762 0.015 0.000 1.820 145 H HN -0.024 nan 8.280 nan 0.000 0.547 146 E N 1.169 121.443 120.200 0.124 0.000 2.086 146 E HA -0.209 4.141 4.350 0.001 0.000 0.200 146 E C 0.169 176.815 176.600 0.077 0.000 1.012 146 E CA 1.561 58.006 56.400 0.075 0.000 0.812 146 E CB 0.328 30.062 29.700 0.056 0.000 0.743 146 E HN 0.298 nan 8.360 nan 0.000 0.453 150 R N -0.345 120.205 120.500 0.082 0.000 2.691 150 R HA 0.650 4.990 4.340 0.001 0.000 0.259 150 R C -0.634 175.716 176.300 0.082 0.000 1.048 150 R CA -0.800 55.344 56.100 0.074 0.000 1.086 150 R CB 0.854 31.191 30.300 0.062 0.000 1.166 150 R HN 0.343 nan 8.270 nan 0.000 0.526 151 Q N 1.267 121.116 119.800 0.083 0.000 2.315 151 Q HA -0.011 4.330 4.340 0.001 0.000 0.289 151 Q C -0.134 175.929 176.000 0.105 0.000 1.044 151 Q CA 0.491 56.351 55.803 0.096 0.000 0.920 151 Q CB 1.068 29.862 28.738 0.093 0.000 1.214 151 Q HN 0.644 nan 8.270 nan 0.000 0.392 152 S N 0.999 116.776 115.700 0.128 0.000 2.572 152 S HA 0.089 4.560 4.470 0.001 0.000 0.279 152 S C 1.146 175.874 174.600 0.214 0.000 1.341 152 S CA 0.161 58.444 58.200 0.138 0.000 1.043 152 S CB 0.511 63.773 63.200 0.103 0.000 0.887 152 S HN 0.668 nan 8.310 nan 0.000 0.516 153 T N 2.374 117.033 114.554 0.174 0.000 3.057 153 T HA 0.281 4.632 4.350 0.001 0.000 0.254 153 T C 0.657 175.532 174.700 0.292 0.000 1.094 153 T CA 0.018 62.233 62.100 0.192 0.000 1.088 153 T CB 0.031 68.961 68.868 0.104 0.000 0.934 153 T HN 0.400 nan 8.240 nan 0.000 0.497 154 R N 1.223 121.839 120.500 0.193 0.000 2.460 154 R HA 0.498 4.839 4.340 0.001 0.000 0.303 154 R C -0.981 175.187 176.300 -0.221 0.000 0.968 154 R CA -1.040 55.093 56.100 0.056 0.000 0.889 154 R CB 1.772 32.072 30.300 -0.002 0.000 1.123 154 R HN 0.237 nan 8.270 nan 0.000 0.455 155 L N 3.407 124.293 121.223 -0.563 0.000 2.361 155 L HA 0.210 4.551 4.340 0.001 0.000 0.278 155 L C -0.270 176.339 176.870 -0.436 0.000 1.113 155 L CA 0.728 54.994 54.840 -0.957 0.000 0.849 155 L CB 0.167 41.613 42.059 -1.022 0.000 1.155 155 L HN 0.417 nan 8.230 nan 0.000 0.452 156 K N 5.210 125.402 120.400 -0.346 0.000 2.258 156 K HA 0.827 5.148 4.320 0.001 0.000 0.236 156 K C -0.878 175.627 176.600 -0.157 0.000 1.008 156 K CA -0.822 55.348 56.287 -0.195 0.000 0.869 156 K CB 1.888 34.308 32.500 -0.134 0.000 1.171 156 K HN 0.723 nan 8.250 nan 0.000 0.447 157 M N 0.224 119.762 119.600 -0.103 0.000 2.470 157 M HA 0.618 5.098 4.480 0.001 0.000 0.285 157 M C -1.838 174.438 176.300 -0.040 0.000 1.213 157 M CA -1.048 54.213 55.300 -0.066 0.000 0.901 157 M CB 1.929 34.488 32.600 -0.069 0.000 1.718 157 M HN 0.425 nan 8.290 nan 0.000 0.469 158 L N 0.891 122.102 121.223 -0.020 0.000 2.505 158 L HA 0.559 4.900 4.340 0.001 0.000 0.266 158 L C -1.219 175.644 176.870 -0.012 0.000 0.954 158 L CA -0.041 54.794 54.840 -0.009 0.000 0.852 158 L CB 2.409 44.470 42.059 0.003 0.000 1.282 158 L HN 0.954 nan 8.230 nan 0.000 0.403 159 E N 3.296 123.489 120.200 -0.011 0.000 2.290 159 E HA 0.467 4.817 4.350 0.001 0.000 0.277 159 E C -1.041 175.549 176.600 -0.018 0.000 1.035 159 E CA -0.351 56.035 56.400 -0.023 0.000 0.873 159 E CB 0.934 30.631 29.700 -0.006 0.000 1.029 159 E HN 0.530 nan 8.360 nan 0.000 0.419 160 V N 2.521 122.406 119.914 -0.048 0.000 2.487 160 V HA 0.535 4.655 4.120 0.001 0.000 0.298 160 V C -2.627 173.434 176.094 -0.054 0.000 1.028 160 V CA -2.870 59.421 62.300 -0.014 0.000 0.860 160 V CB 1.286 33.138 31.823 0.048 0.000 0.991 160 V HN 0.538 nan 8.190 nan 0.000 0.427 161 P HA 0.245 nan 4.420 nan 0.000 0.271 161 P C -0.944 176.348 177.300 -0.012 0.000 1.216 161 P CA 0.109 63.208 63.100 -0.002 0.000 0.771 161 P CB 0.091 31.809 31.700 0.030 0.000 0.864 162 Y N 1.577 121.890 120.300 0.021 0.000 2.632 162 Y HA 0.080 4.630 4.550 0.001 0.000 0.329 162 Y C 0.833 176.700 175.900 -0.056 0.000 1.174 162 Y CA 0.580 58.682 58.100 0.003 0.000 1.469 162 Y CB 0.108 38.536 38.460 -0.052 0.000 1.242 162 Y HN 0.087 nan 8.280 nan 0.000 0.540 163 V N 4.956 124.913 119.914 0.071 0.000 2.439 163 V HA 0.033 4.153 4.120 0.001 0.000 0.282 163 V C 0.227 176.281 176.094 -0.067 0.000 1.039 163 V CA -1.312 60.906 62.300 -0.137 0.000 0.913 163 V CB 1.390 32.888 31.823 -0.542 0.000 0.983 163 V HN 0.713 nan 8.190 nan 0.000 0.460 164 D N 3.591 123.944 120.400 -0.078 0.000 2.586 164 D HA -0.093 4.547 4.640 0.001 0.000 0.234 164 D C 1.268 177.545 176.300 -0.039 0.000 1.132 164 D CA 0.103 54.075 54.000 -0.048 0.000 0.860 164 D CB 0.713 41.490 40.800 -0.038 0.000 1.159 164 D HN 0.562 nan 8.370 nan 0.000 0.490 165 R N 3.801 124.289 120.500 -0.020 0.000 2.112 165 R HA -0.254 4.087 4.340 0.001 0.000 0.242 165 R C 2.095 178.401 176.300 0.011 0.000 1.137 165 R CA 2.320 58.420 56.100 -0.001 0.000 0.944 165 R CB -0.240 30.054 30.300 -0.010 0.000 0.857 165 R HN 0.660 nan 8.270 nan 0.000 0.435 166 N N -0.622 118.082 118.700 0.007 0.000 2.216 166 N HA -0.130 4.611 4.740 0.001 0.000 0.183 166 N C 1.650 177.179 175.510 0.033 0.000 1.017 166 N CA 1.725 54.787 53.050 0.020 0.000 0.861 166 N CB -0.430 38.065 38.487 0.013 0.000 0.986 166 N HN 0.238 nan 8.380 nan 0.000 0.428 167 S N 0.174 115.889 115.700 0.025 0.000 2.400 167 S HA -0.141 4.330 4.470 0.001 0.000 0.232 167 S C 2.371 177.023 174.600 0.086 0.000 1.025 167 S CA 1.207 59.436 58.200 0.049 0.000 0.993 167 S CB -0.921 62.292 63.200 0.022 0.000 0.808 167 S HN 0.590 nan 8.310 nan 0.000 0.478 168 c N 1.509 120.131 118.600 0.038 0.000 2.462 168 c HA 0.058 4.628 4.570 0.001 0.000 0.278 168 c C 2.587 176.746 174.090 0.115 0.000 1.253 168 c CA 1.301 57.670 56.329 0.067 0.000 1.713 168 c CB -1.356 41.158 42.510 0.006 0.000 2.049 168 c HN 0.646 nan 8.230 nan 0.000 0.477 169 K N 0.398 120.849 120.400 0.086 0.000 2.074 169 K HA -0.152 4.168 4.320 0.001 0.000 0.209 169 K C 1.982 178.639 176.600 0.094 0.000 1.048 169 K CA 1.644 57.987 56.287 0.093 0.000 0.926 169 K CB -0.372 32.169 32.500 0.069 0.000 0.713 169 K HN 0.572 nan 8.250 nan 0.000 0.444 170 L N 0.992 122.266 121.223 0.085 0.000 2.046 170 L HA -0.189 4.152 4.340 0.001 0.000 0.208 170 L C 2.700 179.621 176.870 0.085 0.000 1.077 170 L CA 1.560 56.445 54.840 0.075 0.000 0.747 170 L CB -0.703 41.397 42.059 0.069 0.000 0.896 170 L HN 0.306 nan 8.230 nan 0.000 0.432 171 S N -1.707 114.070 115.700 0.128 0.000 2.447 171 S HA -0.092 4.379 4.470 0.001 0.000 0.233 171 S C 1.186 175.846 174.600 0.101 0.000 1.006 171 S CA 0.447 58.717 58.200 0.115 0.000 0.957 171 S CB -0.203 63.118 63.200 0.202 0.000 0.773 171 S HN 0.291 nan 8.310 nan 0.000 0.507 172 S N 1.050 116.832 115.700 0.137 0.000 2.554 172 S HA 0.465 4.935 4.470 0.001 0.000 0.278 172 S C 0.973 175.645 174.600 0.119 0.000 1.242 172 S CA -0.182 58.134 58.200 0.192 0.000 1.051 172 S CB 1.363 64.739 63.200 0.293 0.000 0.986 172 S HN 0.531 nan 8.310 nan 0.000 0.502 173 S N 3.454 119.198 115.700 0.074 0.000 2.575 173 S HA 0.315 4.785 4.470 0.001 0.000 0.215 173 S C -0.034 174.325 174.600 -0.401 0.000 0.966 173 S CA -0.300 57.784 58.200 -0.193 0.000 0.911 173 S CB -0.407 62.599 63.200 -0.323 0.000 0.780 173 S HN 0.538 nan 8.310 nan 0.000 0.514 174 F N 0.463 120.459 119.950 0.077 0.000 2.618 174 F HA 0.596 5.123 4.527 0.001 0.000 0.332 174 F C 0.031 175.889 175.800 0.097 0.000 1.061 174 F CA -1.724 56.293 58.000 0.029 0.000 0.974 174 F CB 0.896 39.827 39.000 -0.114 0.000 1.310 174 F HN -0.123 nan 8.300 nan 0.000 0.491 175 I N 3.483 124.210 120.570 0.262 0.000 2.452 175 I HA 0.082 4.253 4.170 0.001 0.000 0.287 175 I C -0.462 175.804 176.117 0.247 0.000 1.079 175 I CA 0.059 61.473 61.300 0.190 0.000 1.387 175 I CB 0.164 38.233 38.000 0.116 0.000 1.404 175 I HN 0.174 nan 8.210 nan 0.000 0.522 176 I N 6.550 127.253 120.570 0.221 0.000 2.282 176 I HA 0.102 4.273 4.170 0.001 0.000 0.290 176 I C 1.033 177.227 176.117 0.129 0.000 1.090 176 I CA -0.192 61.235 61.300 0.211 0.000 1.231 176 I CB -0.105 37.994 38.000 0.165 0.000 1.434 176 I HN 0.593 nan 8.210 nan 0.000 0.487 177 T N 2.598 117.220 114.554 0.114 0.000 2.748 177 T HA 0.075 4.426 4.350 0.001 0.000 0.304 177 T C 0.997 175.711 174.700 0.023 0.000 1.041 177 T CA -0.074 62.052 62.100 0.042 0.000 1.033 177 T CB 1.058 69.919 68.868 -0.013 0.000 0.995 177 T HN 0.587 nan 8.240 nan 0.000 0.536 178 Q N 0.281 120.068 119.800 -0.022 0.000 2.437 178 Q HA -0.050 4.290 4.340 0.001 0.000 0.210 178 Q C 1.383 177.359 176.000 -0.040 0.000 0.972 178 Q CA 0.708 56.493 55.803 -0.030 0.000 0.903 178 Q CB -0.085 28.623 28.738 -0.050 0.000 0.967 178 Q HN 0.598 nan 8.270 nan 0.000 0.486 179 N N -0.438 118.221 118.700 -0.068 0.000 2.336 179 N HA 0.085 4.826 4.740 0.001 0.000 0.189 179 N C 0.112 175.706 175.510 0.140 0.000 1.113 179 N CA 0.506 53.558 53.050 0.002 0.000 0.858 179 N CB 0.397 38.827 38.487 -0.095 0.000 0.970 179 N HN 0.223 nan 8.380 nan 0.000 0.471 180 M N 0.258 119.928 119.600 0.116 0.000 2.644 180 M HA 0.445 4.926 4.480 0.001 0.000 0.316 180 M C -0.954 175.450 176.300 0.172 0.000 1.200 180 M CA -1.018 54.353 55.300 0.118 0.000 0.944 180 M CB 2.014 34.682 32.600 0.114 0.000 1.691 180 M HN -0.025 nan 8.290 nan 0.000 0.471 181 F N -0.595 119.378 119.950 0.039 0.000 2.619 181 F HA 0.707 5.234 4.527 0.001 0.000 0.308 181 F C -1.646 174.184 175.800 0.050 0.000 1.097 181 F CA -1.332 56.686 58.000 0.031 0.000 0.953 181 F CB 0.654 39.672 39.000 0.029 0.000 1.287 181 F HN 0.462 nan 8.300 nan 0.000 0.446 182 c N 3.106 121.783 118.600 0.128 0.000 2.401 182 c HA 0.949 5.520 4.570 0.001 0.000 0.365 182 c C 0.196 174.377 174.090 0.152 0.000 1.250 182 c CA 0.266 56.611 56.329 0.026 0.000 2.131 182 c CB 0.159 42.617 42.510 -0.087 0.000 2.445 182 c HN 1.093 nan 8.230 nan 0.000 0.550 183 A N 2.557 125.457 122.820 0.134 0.000 2.517 183 A HA 0.935 5.256 4.320 0.001 0.000 0.297 183 A C -0.212 177.484 177.584 0.187 0.000 1.050 183 A CA 0.395 52.504 52.037 0.121 0.000 0.694 183 A CB 1.160 20.202 19.000 0.070 0.000 1.277 183 A HN 1.929 nan 8.150 nan 0.000 0.400 184 G N -0.028 108.860 108.800 0.147 0.000 2.347 184 G HA2 0.449 4.409 3.960 0.001 0.000 0.224 184 G HA3 0.449 4.409 3.960 0.001 0.000 0.224 184 G C 1.028 176.114 174.900 0.310 0.000 1.318 184 G CA 0.899 46.157 45.100 0.262 0.000 1.016 184 G HN 2.278 nan 8.290 nan 0.000 0.469 185 T N -0.886 113.675 114.554 0.012 0.000 3.012 185 T HA -0.385 3.966 4.350 0.001 0.000 0.243 185 T C 1.215 175.918 174.700 0.004 0.000 1.045 185 T CA 2.672 64.772 62.100 0.000 0.000 1.158 185 T CB -0.727 68.148 68.868 0.011 0.000 0.802 185 T HN 0.874 nan 8.240 nan 0.000 0.506 186 K N 2.375 122.787 120.400 0.019 0.000 2.436 186 K HA 0.030 4.350 4.320 0.001 0.000 0.282 186 K C 0.204 176.812 176.600 0.013 0.000 1.044 186 K CA 0.130 56.429 56.287 0.020 0.000 1.028 186 K CB 0.172 32.691 32.500 0.030 0.000 0.919 186 K HN 0.549 nan 8.250 nan 0.000 0.474 187 Q N 4.055 123.861 119.800 0.009 0.000 3.247 187 Q HA 0.070 4.411 4.340 0.001 0.000 0.326 187 Q C -1.053 174.949 176.000 0.003 0.000 1.402 187 Q CA 0.261 56.067 55.803 0.005 0.000 0.994 187 Q CB 0.294 29.037 28.738 0.009 0.000 1.647 187 Q HN 0.476 nan 8.270 nan 0.000 0.523 188 E N 0.957 121.160 120.200 0.006 0.000 2.278 188 E HA 0.375 4.725 4.350 0.001 0.000 0.272 188 E C -1.240 175.370 176.600 0.016 0.000 0.890 188 E CA -0.392 56.009 56.400 0.002 0.000 0.770 188 E CB 1.876 31.579 29.700 0.005 0.000 1.212 188 E HN 0.153 nan 8.360 nan 0.000 0.415 189 D N 0.457 120.862 120.400 0.009 0.000 2.713 189 D HA 0.424 5.064 4.640 0.001 0.000 0.306 189 D C -1.149 175.159 176.300 0.014 0.000 1.299 189 D CA -0.462 53.553 54.000 0.026 0.000 0.823 189 D CB 1.892 42.702 40.800 0.017 0.000 1.353 189 D HN 0.455 nan 8.370 nan 0.000 0.447 190 A N -0.108 122.725 122.820 0.022 0.000 2.280 190 A HA 0.606 4.927 4.320 0.001 0.000 0.268 190 A C -0.026 177.550 177.584 -0.014 0.000 1.111 190 A CA -0.120 51.923 52.037 0.010 0.000 0.814 190 A CB 0.750 19.758 19.000 0.012 0.000 1.093 190 A HN 0.584 nan 8.150 nan 0.000 0.498 191 c N -1.569 117.031 118.600 -0.001 0.000 3.316 191 c HA 0.591 5.161 4.570 0.001 0.000 0.360 191 c C -0.246 173.865 174.090 0.035 0.000 1.560 191 c CA -0.477 55.857 56.329 0.009 0.000 1.229 191 c CB 0.989 43.505 42.510 0.010 0.000 1.823 191 c HN 1.085 nan 8.230 nan 0.000 0.440 192 Q N 0.530 120.361 119.800 0.051 0.000 2.283 192 Q HA 0.400 4.741 4.340 0.001 0.000 0.301 192 Q C 1.031 177.086 176.000 0.091 0.000 1.063 192 Q CA 2.401 58.252 55.803 0.081 0.000 0.952 192 Q CB 0.216 29.000 28.738 0.077 0.000 1.166 192 Q HN 1.739 nan 8.270 nan 0.000 0.381 193 G N 3.563 112.431 108.800 0.113 0.000 2.234 193 G HA2 -0.231 3.730 3.960 0.001 0.000 0.235 193 G HA3 -0.231 3.730 3.960 0.001 0.000 0.235 193 G C 0.488 175.437 174.900 0.081 0.000 0.997 193 G CA 0.222 45.385 45.100 0.104 0.000 0.623 193 G HN 0.704 nan 8.290 nan 0.000 0.514 194 D N 1.200 121.646 120.400 0.077 0.000 2.348 194 D HA 0.191 4.832 4.640 0.001 0.000 0.211 194 D C 1.373 177.712 176.300 0.065 0.000 0.998 194 D CA 0.763 54.804 54.000 0.068 0.000 0.873 194 D CB 0.085 40.918 40.800 0.055 0.000 0.925 194 D HN 0.396 nan 8.370 nan 0.000 0.524 195 S N -0.491 115.259 115.700 0.082 0.000 2.558 195 S HA 0.300 4.770 4.470 0.001 0.000 0.291 195 S C 1.602 176.200 174.600 -0.003 0.000 1.306 195 S CA 0.662 58.921 58.200 0.099 0.000 1.056 195 S CB 1.024 64.379 63.200 0.257 0.000 0.836 195 S HN 0.450 nan 8.310 nan 0.000 0.504 196 G N 2.025 110.822 108.800 -0.005 0.000 2.234 196 G HA2 -0.213 3.748 3.960 0.001 0.000 0.260 196 G HA3 -0.213 3.748 3.960 0.001 0.000 0.260 196 G C 0.491 175.410 174.900 0.032 0.000 0.987 196 G CA 0.036 45.114 45.100 -0.038 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.532 197 G N 0.605 109.445 108.800 0.067 0.000 2.684 197 G HA2 0.525 4.485 3.960 0.001 0.000 0.255 197 G HA3 0.525 4.485 3.960 0.001 0.000 0.255 197 G C -2.098 172.902 174.900 0.167 0.000 1.219 197 G CA -0.145 45.021 45.100 0.110 0.000 0.901 197 G HN 0.351 nan 8.290 nan 0.000 0.548 198 P HA 0.196 nan 4.420 nan 0.000 0.282 198 P C -0.797 176.639 177.300 0.226 0.000 1.249 198 P CA -0.251 62.973 63.100 0.206 0.000 0.806 198 P CB 1.098 32.940 31.700 0.236 0.000 0.984 199 H N 2.433 121.569 119.070 0.111 0.000 2.887 199 H HA 0.392 4.949 4.556 0.001 0.000 0.300 199 H C -1.191 174.162 175.328 0.043 0.000 1.038 199 H CA -0.688 55.374 56.048 0.024 0.000 1.352 199 H CB 0.812 30.495 29.762 -0.132 0.000 1.473 199 H HN 0.176 nan 8.280 nan 0.000 0.503 200 V N 2.910 122.751 119.914 -0.122 0.000 2.732 200 V HA 0.676 4.796 4.120 0.001 0.000 0.310 200 V C -0.112 175.960 176.094 -0.037 0.000 1.053 200 V CA -0.603 61.681 62.300 -0.027 0.000 0.957 200 V CB 1.759 33.533 31.823 -0.082 0.000 1.018 200 V HN 0.672 nan 8.190 nan 0.000 0.452 201 T N 3.830 118.447 114.554 0.105 0.000 2.812 201 T HA 0.470 4.821 4.350 0.001 0.000 0.282 201 T C -0.254 174.514 174.700 0.112 0.000 0.990 201 T CA -0.410 61.759 62.100 0.114 0.000 0.960 201 T CB 1.131 70.108 68.868 0.183 0.000 0.948 201 T HN 0.899 nan 8.240 nan 0.000 0.438 202 R N 2.918 123.388 120.500 -0.050 0.000 2.298 202 R HA 0.449 4.790 4.340 0.001 0.000 0.310 202 R C -1.360 174.947 176.300 0.011 0.000 1.068 202 R CA -0.374 55.539 56.100 -0.312 0.000 0.957 202 R CB 0.281 30.218 30.300 -0.606 0.000 1.003 202 R HN 0.544 nan 8.270 nan 0.000 0.454 203 F N 4.717 124.685 119.950 0.031 0.000 2.507 203 F HA 0.277 4.804 4.527 0.001 0.000 0.328 203 F C -0.433 175.447 175.800 0.133 0.000 1.136 203 F CA -0.739 57.332 58.000 0.118 0.000 0.930 203 F CB 1.100 40.240 39.000 0.234 0.000 1.166 203 F HN 0.647 nan 8.300 nan 0.000 0.436 204 K N 5.338 125.316 120.400 -0.704 0.000 3.451 204 K HA -0.291 4.029 4.320 0.001 0.000 0.273 204 K C -0.080 176.418 176.600 -0.170 0.000 0.944 204 K CA 1.298 57.320 56.287 -0.442 0.000 0.734 204 K CB -1.016 31.222 32.500 -0.436 0.000 1.437 204 K HN 0.960 nan 8.250 nan 0.000 0.454 205 D N -1.727 118.569 120.400 -0.174 0.000 3.059 205 D HA -0.143 4.497 4.640 0.001 0.000 0.213 205 D C -0.643 175.610 176.300 -0.079 0.000 1.144 205 D CA 2.200 56.136 54.000 -0.107 0.000 0.975 205 D CB -0.264 40.518 40.800 -0.029 0.000 1.125 205 D HN 0.490 nan 8.370 nan 0.000 0.412 206 T N -0.074 114.415 114.554 -0.110 0.000 2.829 206 T HA 0.503 4.853 4.350 0.001 0.000 0.280 206 T C -0.556 173.975 174.700 -0.282 0.000 0.999 206 T CA -0.441 61.593 62.100 -0.111 0.000 0.983 206 T CB 0.935 69.773 68.868 -0.049 0.000 0.968 206 T HN -0.074 nan 8.240 nan 0.000 0.446 207 Y N 2.221 122.302 120.300 -0.364 0.000 2.353 207 Y HA 0.543 5.093 4.550 0.001 0.000 0.340 207 Y C -0.323 175.194 175.900 -0.638 0.000 0.972 207 Y CA -1.055 56.788 58.100 -0.427 0.000 1.157 207 Y CB 0.523 38.590 38.460 -0.655 0.000 1.157 207 Y HN 0.526 nan 8.280 nan 0.000 0.495 208 F N 1.938 121.863 119.950 -0.042 0.000 2.450 208 F HA 0.430 4.957 4.527 0.001 0.000 0.332 208 F C 0.048 175.823 175.800 -0.042 0.000 1.093 208 F CA -1.250 56.739 58.000 -0.019 0.000 1.003 208 F CB 1.297 40.367 39.000 0.116 0.000 1.151 208 F HN 0.155 nan 8.300 nan 0.000 0.474 209 V N 3.604 123.581 119.914 0.105 0.000 2.470 209 V HA 0.176 4.297 4.120 0.001 0.000 0.276 209 V C 0.609 176.819 176.094 0.194 0.000 1.040 209 V CA 0.764 63.125 62.300 0.101 0.000 1.008 209 V CB 0.576 32.434 31.823 0.059 0.000 0.990 209 V HN 1.033 nan 8.190 nan 0.000 0.477 210 T N 3.065 117.766 114.554 0.244 0.000 3.026 210 T HA 0.456 4.806 4.350 0.001 0.000 0.245 210 T C 0.709 175.612 174.700 0.338 0.000 1.004 210 T CA 0.428 62.682 62.100 0.257 0.000 1.069 210 T CB 0.409 69.440 68.868 0.271 0.000 1.005 210 T HN 1.054 nan 8.240 nan 0.000 0.472 211 G N 0.467 109.515 108.800 0.414 0.000 2.642 211 G HA2 0.688 4.649 3.960 0.001 0.000 0.293 211 G HA3 0.688 4.649 3.960 0.001 0.000 0.293 211 G C -1.817 173.278 174.900 0.324 0.000 1.341 211 G CA -1.036 44.313 45.100 0.415 0.000 0.916 211 G HN 0.339 nan 8.290 nan 0.000 0.474 212 I N 0.879 121.615 120.570 0.277 0.000 2.418 212 I HA 0.230 4.401 4.170 0.001 0.000 0.287 212 I C 0.092 176.331 176.117 0.204 0.000 1.008 212 I CA -0.899 60.525 61.300 0.206 0.000 1.104 212 I CB 2.208 40.271 38.000 0.105 0.000 1.264 212 I HN 0.154 nan 8.210 nan 0.000 0.438 213 V N 5.382 125.422 119.914 0.210 0.000 2.506 213 V HA -0.073 4.047 4.120 0.001 0.000 0.296 213 V C 1.018 177.108 176.094 -0.006 0.000 1.004 213 V CA 0.715 63.013 62.300 -0.004 0.000 1.150 213 V CB 0.573 32.413 31.823 0.028 0.000 0.911 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.384 121.002 115.700 -0.137 0.000 2.559 214 S HA 0.298 4.768 4.470 0.001 0.000 0.212 214 S C 0.159 174.904 174.600 0.242 0.000 0.994 214 S CA 0.338 58.625 58.200 0.145 0.000 0.903 214 S CB 0.390 63.680 63.200 0.151 0.000 0.861 214 S HN 0.908 nan 8.310 nan 0.000 0.601 215 W N -0.894 120.305 121.300 -0.170 0.000 2.881 215 W HA 0.586 5.247 4.660 0.001 0.000 0.380 215 W C -0.640 175.734 176.519 -0.242 0.000 1.170 215 W CA -0.537 56.673 57.345 -0.225 0.000 1.171 215 W CB 0.254 29.497 29.460 -0.361 0.000 1.464 215 W HN 0.497 nan 8.180 nan 0.000 0.574 216 G N 0.126 108.965 108.800 0.065 0.000 2.523 216 G HA2 0.442 4.402 3.960 0.001 0.000 0.291 216 G HA3 0.442 4.402 3.960 0.001 0.000 0.291 216 G C -2.113 172.879 174.900 0.153 0.000 1.450 216 G CA -0.955 44.121 45.100 -0.039 0.000 0.790 216 G HN 0.393 nan 8.290 nan 0.000 0.496 217 E N 0.687 120.965 120.200 0.130 0.000 1.993 217 E HA 0.474 4.825 4.350 0.001 0.000 0.271 217 E C 0.787 177.419 176.600 0.054 0.000 1.008 217 E CA 0.470 56.952 56.400 0.136 0.000 0.814 217 E CB 1.002 30.817 29.700 0.192 0.000 1.098 217 E HN 1.404 nan 8.360 nan 0.000 0.407 221 A N 1.505 124.312 122.820 -0.022 0.000 2.826 221 A HA -0.224 4.096 4.320 0.001 0.000 0.274 221 A C 1.096 178.660 177.584 -0.034 0.000 1.443 221 A CA 1.912 53.936 52.037 -0.023 0.000 0.833 221 A CB -1.328 17.666 19.000 -0.010 0.000 1.023 221 A HN 0.902 nan 8.150 nan 0.000 0.600 222 R N -1.163 119.308 120.500 -0.048 0.000 2.234 222 R HA 0.330 4.671 4.340 0.001 0.000 0.102 222 R C 2.011 178.252 176.300 -0.099 0.000 0.560 222 R CA 0.340 56.407 56.100 -0.055 0.000 1.847 222 R CB -0.596 29.678 30.300 -0.043 0.000 0.534 222 R HN 1.349 nan 8.270 nan 0.000 0.684 223 G N 0.993 109.675 108.800 -0.198 0.000 2.353 223 G HA2 -0.327 3.634 3.960 0.001 0.000 0.289 223 G HA3 -0.327 3.634 3.960 0.001 0.000 0.289 223 G C 0.129 174.778 174.900 -0.419 0.000 1.052 223 G CA 1.454 46.412 45.100 -0.237 0.000 0.682 223 G HN 0.273 nan 8.290 nan 0.000 0.563 224 K N -1.089 119.018 120.400 -0.489 0.000 2.295 224 K HA 0.694 5.014 4.320 0.001 0.000 0.239 224 K C -0.780 175.385 176.600 -0.726 0.000 0.991 224 K CA -0.656 55.342 56.287 -0.481 0.000 0.845 224 K CB 1.637 34.026 32.500 -0.184 0.000 1.197 224 K HN 0.180 nan 8.250 nan 0.000 0.441 225 Y N -1.572 118.692 120.300 -0.061 0.000 2.698 225 Y HA 0.458 5.008 4.550 0.001 0.000 0.332 225 Y C 0.683 176.467 175.900 -0.194 0.000 1.119 225 Y CA -1.252 56.797 58.100 -0.085 0.000 1.109 225 Y CB 1.189 39.619 38.460 -0.051 0.000 1.308 225 Y HN 0.662 nan 8.280 nan 0.000 0.499 226 G N 1.400 110.193 108.800 -0.011 0.000 2.353 226 G HA2 0.538 4.499 3.960 0.001 0.000 0.284 226 G HA3 0.538 4.499 3.960 0.001 0.000 0.284 226 G C -1.006 173.550 174.900 -0.573 0.000 1.172 226 G CA -0.370 44.528 45.100 -0.337 0.000 0.854 226 G HN 0.304 nan 8.290 nan 0.000 0.485 227 I N 1.984 121.994 120.570 -0.934 0.000 2.336 227 I HA 0.390 4.561 4.170 0.001 0.000 0.292 227 I C -0.764 174.722 176.117 -1.051 0.000 0.991 227 I CA -1.317 59.388 61.300 -0.992 0.000 1.227 227 I CB 0.770 37.832 38.000 -1.564 0.000 1.366 227 I HN 0.360 nan 8.210 nan 0.000 0.466 228 Y N 2.570 122.420 120.300 -0.750 0.000 2.524 228 Y HA 0.424 4.974 4.550 0.001 0.000 0.344 228 Y C 0.815 176.461 175.900 -0.424 0.000 1.012 228 Y CA -1.052 56.655 58.100 -0.655 0.000 1.068 228 Y CB 1.277 39.092 38.460 -1.075 0.000 1.249 228 Y HN 0.390 nan 8.280 nan 0.000 0.468 229 T N 2.367 116.938 114.554 0.027 0.000 2.870 229 T HA 0.077 4.428 4.350 0.001 0.000 0.300 229 T C -0.046 174.855 174.700 0.334 0.000 0.989 229 T CA -0.539 61.650 62.100 0.150 0.000 1.139 229 T CB 0.137 69.043 68.868 0.065 0.000 0.920 229 T HN 0.367 nan 8.240 nan 0.000 0.537 230 K N 4.053 124.714 120.400 0.436 0.000 2.262 230 K HA 0.186 4.507 4.320 0.001 0.000 0.288 230 K C 1.074 177.912 176.600 0.396 0.000 1.090 230 K CA -0.340 56.224 56.287 0.463 0.000 0.918 230 K CB 0.154 32.839 32.500 0.309 0.000 1.139 230 K HN 0.369 nan 8.250 nan 0.000 0.462 231 V N 3.193 123.318 119.914 0.350 0.000 2.380 231 V HA -0.309 3.812 4.120 0.001 0.000 0.251 231 V C 2.493 178.760 176.094 0.288 0.000 1.063 231 V CA 2.488 64.989 62.300 0.335 0.000 1.055 231 V CB -0.814 31.166 31.823 0.261 0.000 0.657 231 V HN 0.994 nan 8.190 nan 0.000 0.455 232 T N -0.711 113.937 114.554 0.157 0.000 2.778 232 T HA -0.228 4.122 4.350 0.001 0.000 0.269 232 T C 1.768 176.489 174.700 0.034 0.000 1.050 232 T CA 1.661 63.805 62.100 0.074 0.000 1.137 232 T CB -0.518 68.343 68.868 -0.012 0.000 0.860 232 T HN 0.514 nan 8.240 nan 0.000 0.468 233 A N 0.044 122.852 122.820 -0.021 0.000 2.172 233 A HA 0.301 4.622 4.320 0.001 0.000 0.216 233 A C 1.351 178.594 177.584 -0.567 0.000 1.154 233 A CA 0.621 52.463 52.037 -0.325 0.000 0.701 233 A CB -0.706 17.998 19.000 -0.494 0.000 0.789 233 A HN 0.652 nan 8.150 nan 0.000 0.465 234 F N -1.752 118.272 119.950 0.125 0.000 2.772 234 F HA 0.307 4.834 4.527 0.001 0.000 0.316 234 F C 1.166 177.130 175.800 0.273 0.000 1.114 234 F CA -0.416 57.712 58.000 0.213 0.000 1.191 234 F CB -0.019 39.093 39.000 0.186 0.000 1.065 234 F HN -0.001 nan 8.300 nan 0.000 0.534 235 L N 0.080 121.479 121.223 0.294 0.000 2.079 235 L HA -0.222 4.118 4.340 0.001 0.000 0.210 235 L C 2.309 179.302 176.870 0.205 0.000 1.081 235 L CA 1.642 56.619 54.840 0.230 0.000 0.752 235 L CB -0.481 41.669 42.059 0.152 0.000 0.896 235 L HN 0.145 nan 8.230 nan 0.000 0.433 236 K N -1.088 119.436 120.400 0.205 0.000 2.062 236 K HA -0.204 4.117 4.320 0.001 0.000 0.205 236 K C 1.968 178.697 176.600 0.215 0.000 1.051 236 K CA 1.596 57.984 56.287 0.168 0.000 0.941 236 K CB -0.273 32.315 32.500 0.147 0.000 0.719 236 K HN 0.281 nan 8.250 nan 0.000 0.440 237 W N 1.801 123.197 121.300 0.159 0.000 2.358 237 W HA -0.127 4.533 4.660 0.001 0.000 0.303 237 W C 1.523 178.128 176.519 0.143 0.000 1.208 237 W CA 1.271 58.729 57.345 0.190 0.000 1.274 237 W CB -0.103 29.574 29.460 0.362 0.000 1.138 237 W HN -0.080 nan 8.180 nan 0.000 0.515 238 I N 0.211 121.001 120.570 0.367 0.000 2.142 238 I HA -0.331 3.839 4.170 0.001 0.000 0.240 238 I C 2.439 178.511 176.117 -0.075 0.000 1.078 238 I CA 1.893 63.275 61.300 0.137 0.000 1.343 238 I CB -0.772 37.376 38.000 0.248 0.000 1.046 238 I HN -0.041 nan 8.210 nan 0.000 0.405 239 D N 0.886 121.279 120.400 -0.011 0.000 2.104 239 D HA -0.191 4.450 4.640 0.001 0.000 0.194 239 D C 2.372 178.591 176.300 -0.134 0.000 0.994 239 D CA 1.469 55.431 54.000 -0.063 0.000 0.830 239 D CB -0.009 40.788 40.800 -0.004 0.000 0.959 239 D HN 0.262 nan 8.370 nan 0.000 0.452 240 R N 0.246 120.665 120.500 -0.134 0.000 2.105 240 R HA -0.071 4.270 4.340 0.001 0.000 0.239 240 R C 2.607 178.743 176.300 -0.272 0.000 1.135 240 R CA 1.116 57.112 56.100 -0.174 0.000 0.967 240 R CB -0.201 30.007 30.300 -0.154 0.000 0.861 240 R HN 0.035 nan 8.270 nan 0.000 0.442 241 S N 0.986 116.433 115.700 -0.421 0.000 2.359 241 S HA -0.147 4.323 4.470 0.001 0.000 0.224 241 S C 1.869 176.245 174.600 -0.373 0.000 1.035 241 S CA 1.456 59.381 58.200 -0.459 0.000 1.018 241 S CB -0.100 62.734 63.200 -0.610 0.000 0.876 241 S HN 0.269 nan 8.310 nan 0.000 0.448 242 M N 0.748 120.027 119.600 -0.534 0.000 2.460 242 M HA -0.012 4.468 4.480 0.001 0.000 0.263 242 M C 1.721 177.852 176.300 -0.282 0.000 1.071 242 M CA 1.021 55.833 55.300 -0.814 0.000 1.096 242 M CB -0.245 31.876 32.600 -0.799 0.000 1.408 242 M HN 0.134 nan 8.290 nan 0.000 0.463 243 K N -0.092 120.201 120.400 -0.180 0.000 2.365 243 K HA 0.023 4.343 4.320 0.001 0.000 0.197 243 K C 0.838 177.405 176.600 -0.055 0.000 1.042 243 K CA 0.897 57.132 56.287 -0.088 0.000 0.987 243 K CB 0.103 32.554 32.500 -0.082 0.000 0.779 243 K HN 0.419 nan 8.250 nan 0.000 0.484 244 T N 0.000 114.518 114.554 -0.060 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 244 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658