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 1p0s_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 0.000 176.074 176.117 -0.072 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 17 V N 5.211 125.088 119.914 -0.061 0.000 2.364 17 V HA 0.779 4.899 4.120 0.000 0.000 0.272 17 V C 0.886 176.944 176.094 -0.060 0.000 1.036 17 V CA 1.012 63.257 62.300 -0.091 0.000 0.880 17 V CB 0.457 32.242 31.823 -0.063 0.000 0.991 17 V HN 1.209 nan 8.190 nan 0.000 0.460 18 G N 4.192 112.947 108.800 -0.075 0.000 2.481 18 G HA2 0.339 4.299 3.960 0.000 0.000 0.230 18 G HA3 0.339 4.299 3.960 0.000 0.000 0.230 18 G C 0.580 175.456 174.900 -0.039 0.000 1.210 18 G CA -0.278 44.798 45.100 -0.041 0.000 0.936 18 G HN 2.135 nan 8.290 nan 0.000 0.583 19 G N -0.711 108.076 108.800 -0.023 0.000 2.574 19 G HA2 0.349 4.309 3.960 0.000 0.000 0.282 19 G HA3 0.349 4.309 3.960 0.000 0.000 0.282 19 G C 0.130 175.011 174.900 -0.032 0.000 1.257 19 G CA 2.112 47.198 45.100 -0.024 0.000 0.956 19 G HN 2.659 nan 8.290 nan 0.000 0.560 20 Q N -1.062 118.713 119.800 -0.042 0.000 2.575 20 Q HA 0.583 4.923 4.340 0.000 0.000 0.290 20 Q C -0.784 175.174 176.000 -0.069 0.000 0.963 20 Q CA -0.554 55.221 55.803 -0.047 0.000 0.783 20 Q CB 1.167 29.884 28.738 -0.035 0.000 1.467 20 Q HN 0.868 nan 8.270 nan 0.000 0.402 21 E N 0.379 120.535 120.200 -0.074 0.000 2.338 21 E HA 0.327 4.677 4.350 0.000 0.000 0.272 21 E C -0.494 176.043 176.600 -0.104 0.000 1.029 21 E CA -0.666 55.672 56.400 -0.102 0.000 0.872 21 E CB 0.772 30.418 29.700 -0.090 0.000 1.015 21 E HN 0.512 nan 8.360 nan 0.000 0.417 22 c N 3.890 122.406 118.600 -0.140 0.000 2.563 22 c HA 0.023 4.593 4.570 0.000 0.000 0.411 22 c C 0.903 174.922 174.090 -0.119 0.000 1.386 22 c CA -0.292 55.952 56.329 -0.142 0.000 1.703 22 c CB -0.690 41.706 42.510 -0.191 0.000 2.596 22 c HN 0.597 nan 8.230 nan 0.000 0.605 23 K N 2.239 122.575 120.400 -0.106 0.000 2.126 23 K HA 0.134 4.454 4.320 0.000 0.000 0.257 23 K C 0.199 176.737 176.600 -0.104 0.000 1.007 23 K CA -0.237 55.999 56.287 -0.085 0.000 0.928 23 K CB 0.434 32.895 32.500 -0.067 0.000 1.013 23 K HN 0.702 nan 8.250 nan 0.000 0.473 24 D N 0.441 120.791 120.400 -0.083 0.000 2.451 24 D HA 0.012 4.652 4.640 0.000 0.000 0.254 24 D C 0.837 177.072 176.300 -0.108 0.000 1.204 24 D CA 1.368 55.316 54.000 -0.087 0.000 0.896 24 D CB 0.346 41.111 40.800 -0.058 0.000 1.136 24 D HN 0.754 nan 8.370 nan 0.000 0.499 25 G N 3.975 112.684 108.800 -0.151 0.000 2.194 25 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 25 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 25 G C 0.969 175.704 174.900 -0.276 0.000 0.987 25 G CA 0.354 45.342 45.100 -0.186 0.000 0.635 25 G HN 0.599 nan 8.290 nan 0.000 0.520 26 E N -0.734 119.299 120.200 -0.278 0.000 2.076 26 E HA 0.021 4.371 4.350 0.000 0.000 0.190 26 E C 0.880 177.133 176.600 -0.580 0.000 0.979 26 E CA 1.342 57.545 56.400 -0.330 0.000 0.807 26 E CB 0.020 29.594 29.700 -0.211 0.000 0.761 26 E HN 0.546 nan 8.360 nan 0.000 0.454 27 c N 2.366 120.600 118.600 -0.610 0.000 2.878 27 c HA 0.238 4.808 4.570 0.000 0.000 0.313 27 c C -1.355 172.141 174.090 -0.990 0.000 1.397 27 c CA -1.171 54.644 56.329 -0.855 0.000 1.636 27 c CB -0.261 42.012 42.510 -0.395 0.000 2.075 27 c HN 0.320 nan 8.230 nan 0.000 0.518 28 P HA -0.089 nan 4.420 nan 0.000 0.226 28 P C 0.729 177.764 177.300 -0.440 0.000 1.153 28 P CA 1.245 63.926 63.100 -0.698 0.000 0.777 28 P CB 0.011 31.368 31.700 -0.572 0.000 0.794 29 W N -0.498 120.774 121.300 -0.047 0.000 3.256 29 W HA 0.408 5.068 4.660 -0.000 0.000 0.269 29 W C 0.784 177.317 176.519 0.024 0.000 1.310 29 W CA -0.697 56.639 57.345 -0.015 0.000 1.673 29 W CB -1.525 27.921 29.460 -0.022 0.000 1.115 29 W HN -0.110 nan 8.180 nan 0.000 0.686 30 Q N 2.355 122.188 119.800 0.055 0.000 2.392 30 Q HA 0.461 4.801 4.340 0.000 0.000 0.262 30 Q C -0.435 175.642 176.000 0.129 0.000 1.003 30 Q CA 0.548 56.427 55.803 0.126 0.000 0.888 30 Q CB 0.953 29.725 28.738 0.056 0.000 1.260 30 Q HN 0.245 nan 8.270 nan 0.000 0.435 31 A N 3.300 126.207 122.820 0.146 0.000 2.515 31 A HA 0.680 5.000 4.320 0.000 0.000 0.298 31 A C -2.053 175.582 177.584 0.085 0.000 1.059 31 A CA -0.692 51.410 52.037 0.109 0.000 0.698 31 A CB 1.416 20.478 19.000 0.104 0.000 1.289 31 A HN 0.634 nan 8.150 nan 0.000 0.404 32 L N 2.054 123.290 121.223 0.021 0.000 2.356 32 L HA 0.624 4.964 4.340 0.000 0.000 0.277 32 L C -1.150 175.644 176.870 -0.127 0.000 0.996 32 L CA -0.358 54.432 54.840 -0.083 0.000 0.822 32 L CB 1.295 43.226 42.059 -0.214 0.000 1.256 32 L HN 0.639 nan 8.230 nan 0.000 0.413 33 L N 6.584 127.646 121.223 -0.268 0.000 2.281 33 L HA 0.485 4.826 4.340 0.000 0.000 0.285 33 L C -0.041 176.540 176.870 -0.481 0.000 1.074 33 L CA -0.392 54.232 54.840 -0.360 0.000 0.817 33 L CB 0.800 42.451 42.059 -0.681 0.000 1.168 33 L HN 0.625 nan 8.230 nan 0.000 0.434 34 I N 0.162 120.711 120.570 -0.036 0.000 2.693 34 I HA 0.549 4.719 4.170 0.000 0.000 0.303 34 I C -0.433 175.966 176.117 0.469 0.000 1.025 34 I CA -0.983 60.416 61.300 0.164 0.000 1.086 34 I CB 1.953 39.999 38.000 0.076 0.000 1.268 34 I HN 0.510 nan 8.210 nan 0.000 0.440 35 N N 2.468 121.443 118.700 0.459 0.000 2.476 35 N HA 0.199 4.939 4.740 0.000 0.000 0.287 35 N C 0.343 175.963 175.510 0.183 0.000 1.262 35 N CA -0.472 52.770 53.050 0.320 0.000 0.980 35 N CB 0.268 38.823 38.487 0.112 0.000 1.163 35 N HN 0.665 nan 8.380 nan 0.000 0.592 36 E N -0.588 119.686 120.200 0.123 0.000 2.118 36 E HA -0.195 4.155 4.350 0.000 0.000 0.195 36 E C 0.800 177.435 176.600 0.059 0.000 0.992 36 E CA 1.309 57.756 56.400 0.078 0.000 0.804 36 E CB -0.193 29.538 29.700 0.052 0.000 0.741 36 E HN 0.721 nan 8.360 nan 0.000 0.458 37 E N 0.327 120.560 120.200 0.056 0.000 2.512 37 E HA -0.021 4.329 4.350 0.000 0.000 0.195 37 E C -0.426 176.203 176.600 0.048 0.000 1.083 37 E CA -0.049 56.375 56.400 0.041 0.000 0.873 37 E CB -0.402 29.318 29.700 0.032 0.000 0.897 37 E HN 0.303 nan 8.360 nan 0.000 0.514 38 N N 1.065 119.805 118.700 0.066 0.000 2.708 38 N HA -0.195 4.545 4.740 0.000 0.000 0.251 38 N C -0.949 174.591 175.510 0.050 0.000 1.123 38 N CA 0.443 53.528 53.050 0.057 0.000 0.739 38 N CB -0.568 37.936 38.487 0.028 0.000 1.113 38 N HN 0.291 nan 8.380 nan 0.000 0.561 39 E N 0.141 120.391 120.200 0.083 0.000 2.231 39 E HA 0.452 4.802 4.350 0.000 0.000 0.277 39 E C 0.653 177.328 176.600 0.125 0.000 0.999 39 E CA -0.456 55.988 56.400 0.074 0.000 0.827 39 E CB 1.160 30.909 29.700 0.081 0.000 1.101 39 E HN 0.263 nan 8.360 nan 0.000 0.393 40 G N 1.204 110.018 108.800 0.023 0.000 2.415 40 G HA2 0.334 4.294 3.960 0.000 0.000 0.269 40 G HA3 0.334 4.294 3.960 0.000 0.000 0.269 40 G C -0.157 174.791 174.900 0.080 0.000 1.209 40 G CA -0.344 44.727 45.100 -0.049 0.000 0.835 40 G HN 0.634 nan 8.290 nan 0.000 0.534 41 F N -1.389 118.544 119.950 -0.030 0.000 2.925 41 F HA 0.549 5.076 4.527 0.000 0.000 0.359 41 F C 0.154 175.948 175.800 -0.009 0.000 1.038 41 F CA -1.257 56.733 58.000 -0.018 0.000 1.130 41 F CB 0.133 39.116 39.000 -0.028 0.000 1.093 41 F HN 0.511 nan 8.300 nan 0.000 0.561 42 c N 0.582 118.896 118.600 -0.476 0.000 3.311 42 c HA 0.805 5.375 4.570 0.000 0.000 0.325 42 c C 0.686 174.649 174.090 -0.212 0.000 1.352 42 c CA -0.474 55.691 56.329 -0.273 0.000 1.308 42 c CB 1.199 43.527 42.510 -0.304 0.000 1.619 42 c HN 0.686 nan 8.230 nan 0.000 0.469 43 G N -0.161 108.603 108.800 -0.060 0.000 2.642 43 G HA2 0.845 4.805 3.960 0.000 0.000 0.291 43 G HA3 0.845 4.805 3.960 0.000 0.000 0.291 43 G C -0.374 174.542 174.900 0.028 0.000 1.345 43 G CA 0.072 45.183 45.100 0.018 0.000 1.043 43 G HN 1.480 nan 8.290 nan 0.000 0.528 44 G N -2.286 106.567 108.800 0.089 0.000 2.489 44 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 44 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 44 G C -1.250 173.745 174.900 0.159 0.000 1.487 44 G CA -0.410 44.757 45.100 0.112 0.000 0.795 44 G HN 0.679 nan 8.290 nan 0.000 0.513 45 T N 1.030 115.689 114.554 0.175 0.000 2.829 45 T HA 0.561 4.911 4.350 0.000 0.000 0.280 45 T C 0.334 175.154 174.700 0.200 0.000 0.999 45 T CA -0.289 61.938 62.100 0.211 0.000 0.983 45 T CB 1.374 70.354 68.868 0.186 0.000 0.968 45 T HN 0.438 nan 8.240 nan 0.000 0.446 46 I N 3.455 124.162 120.570 0.227 0.000 2.441 46 I HA 0.120 4.290 4.170 0.000 0.000 0.287 46 I C 0.284 176.519 176.117 0.196 0.000 1.049 46 I CA -0.248 61.176 61.300 0.208 0.000 1.381 46 I CB 1.058 39.190 38.000 0.220 0.000 1.409 46 I HN 0.485 nan 8.210 nan 0.000 0.523 47 L N 4.753 126.101 121.223 0.207 0.000 2.642 47 L HA 0.198 4.538 4.340 0.000 0.000 0.233 47 L C 0.587 177.592 176.870 0.225 0.000 1.077 47 L CA 0.600 55.551 54.840 0.185 0.000 0.879 47 L CB 0.077 42.249 42.059 0.190 0.000 1.151 47 L HN 0.808 nan 8.230 nan 0.000 0.495 48 S N -2.777 113.106 115.700 0.305 0.000 2.655 48 S HA 0.198 4.668 4.470 0.000 0.000 0.266 48 S C 0.425 175.194 174.600 0.280 0.000 1.149 48 S CA -0.402 58.025 58.200 0.379 0.000 0.818 48 S CB 0.522 63.939 63.200 0.361 0.000 1.130 48 S HN 0.072 nan 8.310 nan 0.000 0.476 49 E N 0.628 120.862 120.200 0.056 0.000 2.209 49 E HA -0.088 4.262 4.350 0.000 0.000 0.196 49 E C 0.691 176.946 176.600 -0.575 0.000 0.993 49 E CA 1.410 57.525 56.400 -0.476 0.000 0.819 49 E CB -0.480 28.780 29.700 -0.734 0.000 0.745 49 E HN 0.649 nan 8.360 nan 0.000 0.477 50 F N -0.880 118.969 119.950 -0.169 0.000 2.720 50 F HA 0.241 4.768 4.527 -0.000 0.000 0.301 50 F C 0.415 175.886 175.800 -0.549 0.000 1.103 50 F CA -0.241 57.524 58.000 -0.390 0.000 1.291 50 F CB 0.396 39.068 39.000 -0.548 0.000 1.086 50 F HN -0.174 nan 8.300 nan 0.000 0.592 51 Y N 0.720 121.123 120.300 0.172 0.000 2.429 51 Y HA 0.587 5.137 4.550 -0.000 0.000 0.342 51 Y C -0.128 175.839 175.900 0.112 0.000 1.004 51 Y CA -1.300 56.879 58.100 0.131 0.000 1.075 51 Y CB 1.575 40.106 38.460 0.119 0.000 1.214 51 Y HN -0.356 nan 8.280 nan 0.000 0.455 52 I N 4.272 125.017 120.570 0.291 0.000 2.499 52 I HA 0.245 4.415 4.170 0.000 0.000 0.288 52 I C -1.002 175.247 176.117 0.221 0.000 1.048 52 I CA -0.837 60.591 61.300 0.214 0.000 1.062 52 I CB 1.600 39.698 38.000 0.164 0.000 1.238 52 I HN 0.433 nan 8.210 nan 0.000 0.426 53 L N 5.748 127.090 121.223 0.198 0.000 2.307 53 L HA 0.746 5.086 4.340 0.000 0.000 0.282 53 L C 0.097 177.062 176.870 0.158 0.000 1.051 53 L CA 0.818 55.771 54.840 0.188 0.000 0.804 53 L CB 1.530 43.700 42.059 0.185 0.000 1.197 53 L HN 0.835 nan 8.230 nan 0.000 0.431 54 T N 2.866 117.503 114.554 0.138 0.000 2.665 54 T HA 0.774 5.124 4.350 0.000 0.000 0.303 54 T C -1.419 173.314 174.700 0.054 0.000 1.334 54 T CA -0.074 62.084 62.100 0.096 0.000 1.011 54 T CB 0.973 69.893 68.868 0.088 0.000 1.573 54 T HN 0.876 nan 8.240 nan 0.000 0.492 55 A N 0.574 123.410 122.820 0.028 0.000 2.327 55 A HA 0.729 5.049 4.320 0.000 0.000 0.283 55 A C 1.442 178.979 177.584 -0.078 0.000 1.127 55 A CA 0.253 52.281 52.037 -0.016 0.000 0.810 55 A CB 0.353 19.378 19.000 0.042 0.000 1.066 55 A HN 1.226 nan 8.150 nan 0.000 0.492 56 A N 0.658 123.306 122.820 -0.286 0.000 2.015 56 A HA -0.118 4.202 4.320 0.000 0.000 0.219 56 A C 1.708 179.065 177.584 -0.378 0.000 1.163 56 A CA 1.539 53.280 52.037 -0.493 0.000 0.646 56 A CB -0.738 17.590 19.000 -1.120 0.000 0.806 56 A HN 0.919 nan 8.150 nan 0.000 0.448 57 H N -1.284 117.635 119.070 -0.253 0.000 2.521 57 H HA -0.066 4.490 4.556 -0.000 0.000 0.286 57 H C 1.841 177.256 175.328 0.145 0.000 1.034 57 H CA 1.149 57.226 56.048 0.047 0.000 1.278 57 H CB -0.139 29.690 29.762 0.111 0.000 1.386 57 H HN 0.539 nan 8.280 nan 0.000 0.567 58 c N 0.262 118.982 118.600 0.201 0.000 2.500 58 c HA -0.012 4.558 4.570 0.000 0.000 0.273 58 c C 2.348 176.510 174.090 0.119 0.000 1.428 58 c CA -0.097 56.346 56.329 0.189 0.000 1.766 58 c CB -0.803 41.759 42.510 0.086 0.000 1.817 58 c HN 0.310 nan 8.230 nan 0.000 0.543 59 L N -0.723 120.574 121.223 0.124 0.000 2.552 59 L HA 0.034 4.374 4.340 0.000 0.000 0.227 59 L C 0.957 177.825 176.870 -0.003 0.000 1.146 59 L CA 1.305 56.153 54.840 0.013 0.000 0.858 59 L CB -1.070 40.999 42.059 0.016 0.000 0.969 59 L HN 0.383 nan 8.230 nan 0.000 0.451 60 Y N 0.110 120.422 120.300 0.020 0.000 2.676 60 Y HA 0.506 5.056 4.550 -0.000 0.000 0.331 60 Y C 1.320 177.199 175.900 -0.034 0.000 1.128 60 Y CA -1.104 57.017 58.100 0.035 0.000 1.360 60 Y CB -1.200 37.312 38.460 0.086 0.000 1.176 60 Y HN 0.030 nan 8.280 nan 0.000 0.518 61 A N 1.019 123.650 122.820 -0.316 0.000 2.570 61 A HA -0.244 4.076 4.320 0.000 0.000 0.274 61 A C 1.892 179.539 177.584 0.105 0.000 0.943 61 A CA 0.693 52.634 52.037 -0.159 0.000 0.983 61 A CB -0.019 18.843 19.000 -0.230 0.000 0.802 61 A HN 0.722 nan 8.150 nan 0.000 0.456 62 K N 0.555 120.999 120.400 0.074 0.000 2.211 62 K HA -0.154 4.166 4.320 0.000 0.000 0.204 62 K C 0.712 177.398 176.600 0.142 0.000 1.047 62 K CA 1.605 57.947 56.287 0.092 0.000 0.935 62 K CB 0.008 32.535 32.500 0.045 0.000 0.728 62 K HN 0.654 nan 8.250 nan 0.000 0.452 63 R N -0.160 120.456 120.500 0.192 0.000 2.515 63 R HA 0.237 4.577 4.340 0.000 0.000 0.278 63 R C -1.831 174.643 176.300 0.290 0.000 1.107 63 R CA -0.887 55.303 56.100 0.150 0.000 0.945 63 R CB 0.567 30.894 30.300 0.044 0.000 1.219 63 R HN 0.057 nan 8.270 nan 0.000 0.434 64 F N 0.040 120.053 119.950 0.105 0.000 2.643 64 F HA 0.746 5.273 4.527 -0.000 0.000 0.314 64 F C -0.809 175.063 175.800 0.119 0.000 1.096 64 F CA -1.026 57.075 58.000 0.168 0.000 0.953 64 F CB 1.508 40.712 39.000 0.341 0.000 1.345 64 F HN 0.279 nan 8.300 nan 0.000 0.468 65 K N 0.672 121.213 120.400 0.234 0.000 2.350 65 K HA 0.799 5.119 4.320 0.000 0.000 0.241 65 K C -1.727 174.976 176.600 0.172 0.000 0.994 65 K CA -1.274 55.076 56.287 0.105 0.000 0.839 65 K CB 2.852 35.394 32.500 0.070 0.000 1.244 65 K HN 0.519 nan 8.250 nan 0.000 0.443 66 V N 1.879 121.870 119.914 0.128 0.000 2.384 66 V HA 0.378 4.498 4.120 0.000 0.000 0.287 66 V C -0.493 175.666 176.094 0.108 0.000 1.020 66 V CA -0.733 61.640 62.300 0.121 0.000 0.850 66 V CB 1.284 33.176 31.823 0.116 0.000 0.987 66 V HN 0.610 nan 8.190 nan 0.000 0.436 67 R N 4.209 124.746 120.500 0.062 0.000 2.295 67 R HA 0.716 5.057 4.340 0.000 0.000 0.324 67 R C -0.831 175.504 176.300 0.059 0.000 0.968 67 R CA -0.403 55.730 56.100 0.055 0.000 0.837 67 R CB 1.570 31.866 30.300 -0.007 0.000 1.133 67 R HN 0.669 nan 8.270 nan 0.000 0.450 68 V N 1.936 121.903 119.914 0.089 0.000 2.769 68 V HA 0.826 4.947 4.120 0.000 0.000 0.312 68 V C 0.844 176.979 176.094 0.069 0.000 1.058 68 V CA 0.078 62.425 62.300 0.077 0.000 0.952 68 V CB 1.397 33.261 31.823 0.068 0.000 1.019 68 V HN 0.944 nan 8.190 nan 0.000 0.445 69 G N 1.444 110.278 108.800 0.058 0.000 2.205 69 G HA2 -0.244 3.716 3.960 0.000 0.000 0.261 69 G HA3 -0.244 3.716 3.960 0.000 0.000 0.261 69 G C 0.144 175.078 174.900 0.058 0.000 0.980 69 G CA 0.447 45.572 45.100 0.042 0.000 0.632 69 G HN 1.094 nan 8.290 nan 0.000 0.533 70 D N -0.188 120.262 120.400 0.084 0.000 2.414 70 D HA 0.454 5.094 4.640 0.000 0.000 0.242 70 D C 1.283 177.725 176.300 0.237 0.000 1.129 70 D CA -0.013 54.052 54.000 0.109 0.000 0.885 70 D CB 0.724 41.540 40.800 0.027 0.000 1.198 70 D HN 0.379 nan 8.370 nan 0.000 0.437 71 R N 1.797 122.419 120.500 0.203 0.000 2.573 71 R HA 0.125 4.466 4.340 0.000 0.000 0.224 71 R C -0.276 176.153 176.300 0.216 0.000 0.904 71 R CA -0.257 55.947 56.100 0.173 0.000 0.995 71 R CB 0.492 30.820 30.300 0.047 0.000 1.430 71 R HN 0.288 nan 8.270 nan 0.000 0.631 72 N N 0.377 119.199 118.700 0.203 0.000 2.549 72 N HA 0.023 4.763 4.740 0.000 0.000 0.281 72 N C 0.055 175.645 175.510 0.134 0.000 1.084 72 N CA 0.054 53.207 53.050 0.171 0.000 0.862 72 N CB 2.016 40.552 38.487 0.083 0.000 1.333 72 N HN 0.105 nan 8.380 nan 0.000 0.523 73 T N -0.126 114.513 114.554 0.141 0.000 3.007 73 T HA -0.121 4.229 4.350 0.000 0.000 0.270 73 T C 1.108 175.813 174.700 0.009 0.000 1.107 73 T CA 1.151 63.250 62.100 -0.001 0.000 1.118 73 T CB -0.020 68.792 68.868 -0.093 0.000 0.889 73 T HN 0.697 nan 8.240 nan 0.000 0.506 74 E N -0.032 120.190 120.200 0.037 0.000 2.340 74 E HA 0.094 4.444 4.350 0.000 0.000 0.194 74 E C 0.673 177.285 176.600 0.021 0.000 0.996 74 E CA -0.021 56.395 56.400 0.026 0.000 0.869 74 E CB 0.114 29.833 29.700 0.032 0.000 0.835 74 E HN 0.271 nan 8.360 nan 0.000 0.493 75 Q N 1.564 121.379 119.800 0.026 0.000 2.341 75 Q HA 0.213 4.553 4.340 0.000 0.000 0.268 75 Q C -0.932 175.078 176.000 0.017 0.000 1.013 75 Q CA -0.273 55.542 55.803 0.020 0.000 0.798 75 Q CB 1.821 30.573 28.738 0.022 0.000 1.253 75 Q HN 0.177 nan 8.270 nan 0.000 0.457 76 E N 2.371 122.577 120.200 0.010 0.000 2.324 76 E HA 0.023 4.373 4.350 0.000 0.000 0.271 76 E C -0.418 176.187 176.600 0.008 0.000 1.028 76 E CA 0.325 56.729 56.400 0.007 0.000 0.890 76 E CB 0.551 30.252 29.700 0.002 0.000 1.004 76 E HN 0.525 nan 8.360 nan 0.000 0.431 77 E N 2.531 122.738 120.200 0.010 0.000 2.812 77 E HA 0.218 4.568 4.350 0.000 0.000 0.211 77 E C 0.849 177.453 176.600 0.006 0.000 0.986 77 E CA 0.227 56.633 56.400 0.009 0.000 1.119 77 E CB 0.846 30.554 29.700 0.013 0.000 1.046 77 E HN 0.877 nan 8.360 nan 0.000 0.474 78 G N 0.989 109.792 108.800 0.004 0.000 2.363 78 G HA2 -0.367 3.593 3.960 0.000 0.000 0.238 78 G HA3 -0.367 3.593 3.960 0.000 0.000 0.238 78 G C 1.132 176.035 174.900 0.005 0.000 1.062 78 G CA 0.099 45.201 45.100 0.002 0.000 0.629 78 G HN 0.477 nan 8.290 nan 0.000 0.514 79 G N 0.504 109.310 108.800 0.009 0.000 2.712 79 G HA2 0.392 4.352 3.960 0.000 0.000 0.212 79 G HA3 0.392 4.352 3.960 0.000 0.000 0.212 79 G C 0.545 175.458 174.900 0.021 0.000 1.142 79 G CA 1.036 46.144 45.100 0.013 0.000 0.789 79 G HN 0.598 nan 8.290 nan 0.000 0.535 80 E N 0.030 120.241 120.200 0.019 0.000 2.373 80 E HA 0.585 4.935 4.350 0.000 0.000 0.263 80 E C 0.024 176.637 176.600 0.021 0.000 1.073 80 E CA 0.227 56.640 56.400 0.023 0.000 0.894 80 E CB 1.417 31.124 29.700 0.012 0.000 1.008 80 E HN 0.218 nan 8.360 nan 0.000 0.420 81 A N 1.698 124.542 122.820 0.041 0.000 2.488 81 A HA 0.559 4.879 4.320 0.000 0.000 0.298 81 A C -1.367 176.256 177.584 0.065 0.000 1.044 81 A CA -0.709 51.350 52.037 0.037 0.000 0.693 81 A CB 1.349 20.411 19.000 0.103 0.000 1.272 81 A HN 0.337 nan 8.150 nan 0.000 0.402 82 V N 3.895 123.784 119.914 -0.040 0.000 2.448 82 V HA 0.470 4.590 4.120 0.000 0.000 0.295 82 V C -0.594 175.416 176.094 -0.140 0.000 1.025 82 V CA -0.429 61.863 62.300 -0.014 0.000 0.859 82 V CB 1.464 33.272 31.823 -0.025 0.000 0.988 82 V HN 0.903 nan 8.190 nan 0.000 0.431 83 H N 3.083 122.142 119.070 -0.018 0.000 2.529 83 H HA 0.428 4.984 4.556 0.000 0.000 0.348 83 H C -0.509 174.801 175.328 -0.030 0.000 1.079 83 H CA -0.595 55.436 56.048 -0.029 0.000 1.198 83 H CB 2.293 32.032 29.762 -0.038 0.000 1.521 83 H HN 0.651 nan 8.280 nan 0.000 0.514 84 E N 1.789 122.016 120.200 0.045 0.000 2.383 84 E HA 0.168 4.518 4.350 0.000 0.000 0.264 84 E C -0.372 176.218 176.600 -0.016 0.000 1.050 84 E CA -0.489 55.904 56.400 -0.012 0.000 0.896 84 E CB 1.358 31.039 29.700 -0.033 0.000 0.982 84 E HN 0.205 nan 8.360 nan 0.000 0.424 85 V N 3.063 122.916 119.914 -0.102 0.000 2.432 85 V HA 0.014 4.134 4.120 0.000 0.000 0.275 85 V C 1.098 177.136 176.094 -0.092 0.000 1.043 85 V CA 0.091 62.325 62.300 -0.110 0.000 0.925 85 V CB 1.270 32.945 31.823 -0.247 0.000 0.985 85 V HN 0.827 nan 8.190 nan 0.000 0.466 86 E N 3.823 123.995 120.200 -0.047 0.000 2.140 86 E HA 0.114 4.464 4.350 0.000 0.000 0.191 86 E C -0.062 176.515 176.600 -0.039 0.000 0.973 86 E CA 0.602 56.976 56.400 -0.043 0.000 0.829 86 E CB 0.724 30.402 29.700 -0.036 0.000 0.781 86 E HN 0.549 nan 8.360 nan 0.000 0.466 87 V N 0.687 120.588 119.914 -0.020 0.000 3.012 87 V HA 0.310 4.430 4.120 0.000 0.000 0.307 87 V C -1.008 175.114 176.094 0.046 0.000 1.166 87 V CA -0.963 61.341 62.300 0.008 0.000 0.974 87 V CB 2.170 34.006 31.823 0.022 0.000 1.040 87 V HN -0.148 nan 8.190 nan 0.000 0.428 88 V N 4.682 124.631 119.914 0.058 0.000 2.409 88 V HA 0.530 4.650 4.120 0.000 0.000 0.291 88 V C -0.481 175.677 176.094 0.106 0.000 1.020 88 V CA -0.281 62.083 62.300 0.106 0.000 0.848 88 V CB 1.654 33.550 31.823 0.121 0.000 0.990 88 V HN 0.687 nan 8.190 nan 0.000 0.430 89 I N 5.454 126.104 120.570 0.134 0.000 2.337 89 I HA 0.437 4.607 4.170 0.000 0.000 0.285 89 I C 0.050 176.329 176.117 0.271 0.000 1.041 89 I CA -0.373 61.008 61.300 0.136 0.000 1.199 89 I CB 1.012 39.023 38.000 0.018 0.000 1.370 89 I HN 0.489 nan 8.210 nan 0.000 0.470 90 K N 6.269 126.820 120.400 0.252 0.000 2.240 90 K HA 0.227 4.547 4.320 0.000 0.000 0.271 90 K C 0.166 176.973 176.600 0.345 0.000 1.018 90 K CA -0.598 55.838 56.287 0.249 0.000 0.874 90 K CB 0.793 33.376 32.500 0.139 0.000 1.098 90 K HN 0.525 nan 8.250 nan 0.000 0.458 91 H N 4.460 123.644 119.070 0.189 0.000 3.167 91 H HA -0.077 4.479 4.556 -0.000 0.000 0.306 91 H C 0.274 175.648 175.328 0.075 0.000 0.965 91 H CA 0.957 56.998 56.048 -0.012 0.000 1.408 91 H CB 0.800 30.188 29.762 -0.623 0.000 1.406 91 H HN 0.737 nan 8.280 nan 0.000 0.576 92 N N 4.606 123.188 118.700 -0.197 0.000 2.513 92 N HA -0.118 4.622 4.740 0.000 0.000 0.187 92 N C 1.285 176.752 175.510 -0.072 0.000 1.056 92 N CA 0.713 53.714 53.050 -0.082 0.000 0.907 92 N CB 0.123 38.548 38.487 -0.103 0.000 0.954 92 N HN 0.596 nan 8.380 nan 0.000 0.445 93 R N -0.539 119.924 120.500 -0.063 0.000 2.312 93 R HA 0.101 4.441 4.340 0.000 0.000 0.205 93 R C 0.199 176.417 176.300 -0.136 0.000 0.904 93 R CA -0.349 55.556 56.100 -0.324 0.000 1.052 93 R CB -0.074 29.538 30.300 -1.146 0.000 1.014 93 R HN 0.088 nan 8.270 nan 0.000 0.503 94 F N 1.528 121.480 119.950 0.004 0.000 2.471 94 F HA 0.098 4.625 4.527 0.000 0.000 0.353 94 F C 0.251 176.072 175.800 0.035 0.000 1.113 94 F CA 0.623 58.670 58.000 0.078 0.000 1.262 94 F CB 1.044 40.085 39.000 0.067 0.000 1.146 94 F HN -0.291 nan 8.300 nan 0.000 0.578 95 T N 5.353 119.229 114.554 -1.129 0.000 2.952 95 T HA 0.223 4.573 4.350 0.000 0.000 0.305 95 T C 0.381 174.334 174.700 -1.244 0.000 1.064 95 T CA -0.626 61.013 62.100 -0.768 0.000 1.008 95 T CB 1.197 69.852 68.868 -0.355 0.000 1.078 95 T HN 0.809 nan 8.240 nan 0.000 0.459 96 K N 2.621 122.558 120.400 -0.772 0.000 2.442 96 K HA 0.014 4.334 4.320 0.000 0.000 0.198 96 K C 0.790 177.210 176.600 -0.301 0.000 1.044 96 K CA 0.984 56.922 56.287 -0.582 0.000 0.948 96 K CB 0.195 32.334 32.500 -0.601 0.000 0.762 96 K HN 0.454 nan 8.250 nan 0.000 0.472 97 E N 1.420 121.414 120.200 -0.343 0.000 2.427 97 E HA -0.034 4.316 4.350 0.000 0.000 0.196 97 E C 0.926 177.317 176.600 -0.349 0.000 1.028 97 E CA 0.967 57.202 56.400 -0.275 0.000 0.864 97 E CB 0.276 29.860 29.700 -0.195 0.000 0.813 97 E HN 0.610 nan 8.360 nan 0.000 0.514 98 T N -3.241 111.078 114.554 -0.392 0.000 2.858 98 T HA 0.398 4.748 4.350 0.000 0.000 0.285 98 T C 0.353 174.845 174.700 -0.346 0.000 1.052 98 T CA -0.723 61.141 62.100 -0.393 0.000 1.009 98 T CB 0.660 69.430 68.868 -0.164 0.000 1.241 98 T HN -0.158 nan 8.240 nan 0.000 0.542 99 Y N -0.773 119.467 120.300 -0.100 0.000 2.481 99 Y HA 0.344 4.894 4.550 0.000 0.000 0.258 99 Y C 1.209 177.174 175.900 0.109 0.000 1.103 99 Y CA -0.615 57.430 58.100 -0.091 0.000 1.287 99 Y CB 0.084 38.113 38.460 -0.719 0.000 1.108 99 Y HN 0.604 nan 8.280 nan 0.000 0.529 100 D N -0.300 120.212 120.400 0.186 0.000 2.368 100 D HA -0.035 4.605 4.640 0.000 0.000 0.240 100 D C 0.170 176.582 176.300 0.186 0.000 1.169 100 D CA 0.339 54.352 54.000 0.021 0.000 0.906 100 D CB 0.312 40.969 40.800 -0.238 0.000 1.187 100 D HN 0.143 nan 8.370 nan 0.000 0.435 101 F N -0.564 119.506 119.950 0.201 0.000 3.084 101 F HA -0.246 4.281 4.527 -0.000 0.000 0.286 101 F C 0.681 176.450 175.800 -0.052 0.000 0.855 101 F CA 0.302 58.304 58.000 0.004 0.000 1.091 101 F CB -1.843 37.174 39.000 0.029 0.000 1.177 101 F HN 0.288 nan 8.300 nan 0.000 0.542 102 D N 2.007 122.496 120.400 0.148 0.000 2.541 102 D HA 0.385 5.025 4.640 0.000 0.000 0.231 102 D C 0.133 176.300 176.300 -0.222 0.000 1.163 102 D CA 0.601 54.608 54.000 0.012 0.000 1.077 102 D CB -0.158 40.780 40.800 0.230 0.000 1.110 102 D HN 0.482 nan 8.370 nan 0.000 0.499 103 I N 0.596 120.930 120.570 -0.393 0.000 2.827 103 I HA 0.662 4.832 4.170 0.000 0.000 0.298 103 I C -1.881 174.119 176.117 -0.195 0.000 1.235 103 I CA -0.586 60.496 61.300 -0.363 0.000 1.021 103 I CB 1.788 39.354 38.000 -0.723 0.000 1.259 103 I HN 0.207 nan 8.210 nan 0.000 0.427 104 A N 5.624 128.473 122.820 0.049 0.000 2.589 104 A HA 0.755 5.075 4.320 0.000 0.000 0.296 104 A C -2.067 175.691 177.584 0.290 0.000 1.062 104 A CA -0.492 51.689 52.037 0.241 0.000 0.686 104 A CB 1.773 20.839 19.000 0.110 0.000 1.282 104 A HN 0.432 nan 8.150 nan 0.000 0.404 105 V N 1.997 122.095 119.914 0.308 0.000 2.628 105 V HA 0.591 4.711 4.120 0.000 0.000 0.306 105 V C -0.470 175.767 176.094 0.239 0.000 1.045 105 V CA -0.442 61.996 62.300 0.229 0.000 0.905 105 V CB 1.601 33.474 31.823 0.083 0.000 0.997 105 V HN 0.746 nan 8.190 nan 0.000 0.436 106 L N 3.969 125.357 121.223 0.275 0.000 2.346 106 L HA 0.679 5.019 4.340 0.000 0.000 0.276 106 L C -0.251 176.761 176.870 0.238 0.000 1.006 106 L CA -0.777 54.204 54.840 0.234 0.000 0.817 106 L CB 2.015 44.198 42.059 0.206 0.000 1.272 106 L HN 0.584 nan 8.230 nan 0.000 0.421 107 R N 3.034 123.609 120.500 0.124 0.000 2.255 107 R HA 0.580 4.920 4.340 0.000 0.000 0.326 107 R C -1.178 175.093 176.300 -0.047 0.000 0.986 107 R CA -0.280 55.768 56.100 -0.087 0.000 0.847 107 R CB 0.687 30.954 30.300 -0.054 0.000 1.111 107 R HN 0.551 nan 8.270 nan 0.000 0.452 108 L N 5.009 126.212 121.223 -0.032 0.000 2.395 108 L HA 0.287 4.627 4.340 0.000 0.000 0.269 108 L C 1.277 178.227 176.870 0.134 0.000 1.133 108 L CA -0.495 54.373 54.840 0.048 0.000 0.812 108 L CB 1.207 43.264 42.059 -0.004 0.000 1.125 108 L HN 0.741 nan 8.230 nan 0.000 0.452 109 K N 0.331 120.792 120.400 0.101 0.000 2.057 109 K HA -0.055 4.265 4.320 0.000 0.000 0.206 109 K C 0.625 177.340 176.600 0.191 0.000 1.050 109 K CA 1.324 57.670 56.287 0.098 0.000 0.935 109 K CB -0.043 32.480 32.500 0.039 0.000 0.715 109 K HN 0.799 nan 8.250 nan 0.000 0.439 110 T N 0.326 114.995 114.554 0.191 0.000 2.855 110 T HA 0.325 4.675 4.350 0.000 0.000 0.281 110 T C -2.822 171.875 174.700 -0.005 0.000 1.007 110 T CA -2.509 59.684 62.100 0.156 0.000 1.009 110 T CB 2.105 71.012 68.868 0.065 0.000 0.983 110 T HN -0.143 nan 8.240 nan 0.000 0.455 111 P HA 0.244 nan 4.420 nan 0.000 0.271 111 P C -0.024 176.968 177.300 -0.513 0.000 1.220 111 P CA -0.421 62.070 63.100 -1.014 0.000 0.768 111 P CB 0.605 31.610 31.700 -1.158 0.000 0.848 112 I N 2.038 122.203 120.570 -0.675 0.000 2.754 112 I HA 0.018 4.188 4.170 0.000 0.000 0.285 112 I C 1.435 177.243 176.117 -0.516 0.000 1.166 112 I CA 0.685 61.655 61.300 -0.551 0.000 1.417 112 I CB 0.351 38.049 38.000 -0.503 0.000 1.382 112 I HN 0.336 nan 8.210 nan 0.000 0.588 113 T N 6.527 120.920 114.554 -0.267 0.000 2.853 113 T HA 0.378 4.728 4.350 0.000 0.000 0.317 113 T C -0.302 174.341 174.700 -0.094 0.000 1.059 113 T CA -0.671 61.281 62.100 -0.246 0.000 0.954 113 T CB -0.252 68.556 68.868 -0.101 0.000 0.994 113 T HN 0.156 nan 8.240 nan 0.000 0.479 114 F N 5.623 125.551 119.950 -0.036 0.000 2.608 114 F HA 0.444 4.971 4.527 0.000 0.000 0.380 114 F C 1.223 177.014 175.800 -0.014 0.000 1.083 114 F CA -0.323 57.664 58.000 -0.021 0.000 1.266 114 F CB 0.032 39.025 39.000 -0.011 0.000 1.076 114 F HN 0.742 nan 8.300 nan 0.000 0.574 115 R N 1.114 121.727 120.500 0.189 0.000 3.217 115 R HA 0.576 4.916 4.340 0.000 0.000 0.261 115 R C -1.164 175.161 176.300 0.040 0.000 1.028 115 R CA -1.284 54.870 56.100 0.089 0.000 0.895 115 R CB 0.205 30.541 30.300 0.059 0.000 1.487 115 R HN 0.280 nan 8.270 nan 0.000 0.419 116 M N 2.593 122.202 119.600 0.014 0.000 2.290 116 M HA 0.150 4.630 4.480 0.000 0.000 0.356 116 M C 0.150 176.431 176.300 -0.032 0.000 1.448 116 M CA 0.993 56.283 55.300 -0.016 0.000 0.993 116 M CB -0.592 32.000 32.600 -0.014 0.000 1.934 116 M HN 0.732 nan 8.290 nan 0.000 0.461 117 N N 2.643 121.297 118.700 -0.076 0.000 2.850 117 N HA -0.144 4.596 4.740 0.000 0.000 0.249 117 N C -1.528 173.927 175.510 -0.091 0.000 1.060 117 N CA 0.976 53.958 53.050 -0.113 0.000 0.825 117 N CB -0.566 37.874 38.487 -0.078 0.000 1.132 117 N HN 0.511 nan 8.380 nan 0.000 0.564 118 V N 0.207 120.093 119.914 -0.047 0.000 2.629 118 V HA 0.749 4.869 4.120 0.000 0.000 0.263 118 V C -0.172 175.960 176.094 0.063 0.000 0.959 118 V CA -0.015 62.302 62.300 0.028 0.000 0.869 118 V CB 1.213 33.094 31.823 0.098 0.000 1.060 118 V HN 0.392 nan 8.190 nan 0.000 0.474 119 A N 6.123 128.913 122.820 -0.051 0.000 2.587 119 A HA 1.081 5.401 4.320 0.000 0.000 0.293 119 A C -3.240 174.294 177.584 -0.084 0.000 1.087 119 A CA -1.564 50.316 52.037 -0.261 0.000 0.692 119 A CB 2.795 21.672 19.000 -0.205 0.000 1.291 119 A HN 0.396 nan 8.150 nan 0.000 0.407 120 P HA 0.550 nan 4.420 nan 0.000 0.285 120 P C -0.296 177.048 177.300 0.073 0.000 1.269 120 P CA -0.104 63.008 63.100 0.020 0.000 0.844 120 P CB 1.783 33.456 31.700 -0.046 0.000 1.094 121 A N 1.439 124.257 122.820 -0.002 0.000 2.287 121 A HA 0.429 4.749 4.320 0.000 0.000 0.273 121 A C 0.145 177.573 177.584 -0.259 0.000 1.091 121 A CA -0.321 51.499 52.037 -0.360 0.000 0.817 121 A CB -0.169 18.477 19.000 -0.590 0.000 1.069 121 A HN 0.634 nan 8.150 nan 0.000 0.492 122 C N 0.417 119.478 119.300 -0.399 0.000 2.398 122 C HA 0.600 5.060 4.460 0.000 0.000 0.364 122 C C 0.722 175.598 174.990 -0.190 0.000 1.219 122 C CA -0.382 58.406 59.018 -0.385 0.000 2.312 122 C CB -0.197 27.068 27.740 -0.792 0.000 2.428 122 C HN 0.736 nan 8.230 nan 0.000 0.564 123 L N 1.306 122.511 121.223 -0.029 0.000 2.544 123 L HA 0.529 4.869 4.340 0.000 0.000 0.256 123 L C 0.400 177.436 176.870 0.277 0.000 1.097 123 L CA -0.368 54.553 54.840 0.135 0.000 0.812 123 L CB 0.367 42.492 42.059 0.109 0.000 1.440 123 L HN 0.619 nan 8.230 nan 0.000 0.496 124 E N 0.339 120.668 120.200 0.215 0.000 2.179 124 E HA 0.158 4.508 4.350 0.000 0.000 0.275 124 E C 0.349 177.051 176.600 0.170 0.000 0.945 124 E CA -0.505 55.979 56.400 0.141 0.000 0.792 124 E CB 2.035 31.775 29.700 0.067 0.000 1.125 124 E HN 0.468 nan 8.360 nan 0.000 0.397 125 R N 3.630 124.201 120.500 0.118 0.000 2.143 125 R HA -0.237 4.103 4.340 0.000 0.000 0.239 125 R C 1.214 177.547 176.300 0.056 0.000 1.126 125 R CA 2.862 59.013 56.100 0.086 0.000 0.927 125 R CB -0.166 30.174 30.300 0.066 0.000 0.860 125 R HN 0.600 nan 8.270 nan 0.000 0.433 126 D N -0.902 119.531 120.400 0.056 0.000 2.104 126 D HA -0.225 4.415 4.640 0.000 0.000 0.194 126 D C 1.639 177.950 176.300 0.018 0.000 0.994 126 D CA 1.442 55.457 54.000 0.024 0.000 0.830 126 D CB -0.609 40.211 40.800 0.033 0.000 0.959 126 D HN 0.434 nan 8.370 nan 0.000 0.452 127 W N 1.969 123.194 121.300 -0.125 0.000 2.350 127 W HA -0.157 4.503 4.660 -0.000 0.000 0.289 127 W C 2.381 178.753 176.519 -0.244 0.000 1.215 127 W CA 2.236 59.465 57.345 -0.193 0.000 1.236 127 W CB -0.166 29.161 29.460 -0.222 0.000 1.130 127 W HN -0.022 nan 8.180 nan 0.000 0.541 128 A N -0.341 122.390 122.820 -0.148 0.000 1.898 128 A HA -0.130 4.190 4.320 0.000 0.000 0.214 128 A C 1.910 179.286 177.584 -0.347 0.000 1.183 128 A CA 1.467 53.310 52.037 -0.323 0.000 0.622 128 A CB -0.728 18.233 19.000 -0.066 0.000 0.824 128 A HN 0.214 nan 8.150 nan 0.000 0.444 129 E N 0.721 120.790 120.200 -0.219 0.000 2.118 129 E HA -0.128 4.222 4.350 0.000 0.000 0.195 129 E C 1.792 178.226 176.600 -0.276 0.000 0.992 129 E CA 1.477 57.749 56.400 -0.214 0.000 0.804 129 E CB -0.368 29.254 29.700 -0.131 0.000 0.741 129 E HN 0.651 nan 8.360 nan 0.000 0.458 130 S N 0.060 115.577 115.700 -0.305 0.000 2.677 130 S HA 0.105 4.575 4.470 0.000 0.000 0.246 130 S C 1.087 175.428 174.600 -0.432 0.000 1.005 130 S CA -0.134 57.879 58.200 -0.312 0.000 1.062 130 S CB 0.043 63.101 63.200 -0.236 0.000 0.778 130 S HN 0.055 nan 8.310 nan 0.000 0.461 131 M N 0.513 119.776 119.600 -0.562 0.000 2.796 131 M HA -0.251 4.229 4.480 0.000 0.000 0.144 131 M C 1.609 177.326 176.300 -0.972 0.000 0.701 131 M CA 2.528 57.349 55.300 -0.800 0.000 0.549 131 M CB -3.276 29.005 32.600 -0.532 0.000 2.026 131 M HN 0.810 nan 8.290 nan 0.000 0.259 132 T N -2.429 111.750 114.554 -0.625 0.000 3.055 132 T HA 0.093 4.444 4.350 0.000 0.000 0.265 132 T C 0.916 175.360 174.700 -0.427 0.000 1.111 132 T CA 1.103 62.918 62.100 -0.475 0.000 1.118 132 T CB 0.128 68.794 68.868 -0.336 0.000 0.909 132 T HN 0.456 nan 8.240 nan 0.000 0.501 133 Q N 1.327 120.858 119.800 -0.448 0.000 2.861 133 Q HA 0.150 4.490 4.340 0.000 0.000 0.240 133 Q C 1.577 177.497 176.000 -0.134 0.000 1.162 133 Q CA 0.681 56.347 55.803 -0.228 0.000 1.078 133 Q CB 0.392 29.063 28.738 -0.111 0.000 1.349 133 Q HN 0.299 nan 8.270 nan 0.000 0.595 134 K N -1.204 119.208 120.400 0.019 0.000 2.141 134 K HA 0.057 4.377 4.320 0.000 0.000 0.202 134 K C 0.299 177.033 176.600 0.224 0.000 1.045 134 K CA 1.209 57.546 56.287 0.083 0.000 0.971 134 K CB 0.303 32.819 32.500 0.027 0.000 0.795 134 K HN 0.834 nan 8.250 nan 0.000 0.459 135 T N -2.870 111.799 114.554 0.191 0.000 2.858 135 T HA 0.723 5.073 4.350 0.000 0.000 0.285 135 T C -0.042 174.689 174.700 0.050 0.000 1.052 135 T CA -0.794 61.361 62.100 0.090 0.000 1.009 135 T CB 2.099 70.982 68.868 0.025 0.000 1.241 135 T HN 0.129 nan 8.240 nan 0.000 0.542 136 G N -0.287 108.428 108.800 -0.142 0.000 2.695 136 G HA2 0.608 4.568 3.960 0.000 0.000 0.290 136 G HA3 0.608 4.568 3.960 0.000 0.000 0.290 136 G C -1.700 173.035 174.900 -0.275 0.000 1.410 136 G CA -0.907 44.027 45.100 -0.276 0.000 0.844 136 G HN 0.742 nan 8.290 nan 0.000 0.478 137 I N 1.139 121.531 120.570 -0.296 0.000 2.389 137 I HA 0.496 4.666 4.170 0.000 0.000 0.288 137 I C -0.108 175.925 176.117 -0.141 0.000 0.999 137 I CA -1.068 60.159 61.300 -0.122 0.000 1.129 137 I CB 0.789 38.819 38.000 0.049 0.000 1.288 137 I HN 0.278 nan 8.210 nan 0.000 0.444 138 V N 6.427 126.328 119.914 -0.021 0.000 2.769 138 V HA 0.871 4.991 4.120 0.000 0.000 0.312 138 V C -0.111 176.038 176.094 0.092 0.000 1.058 138 V CA -0.045 62.324 62.300 0.116 0.000 0.952 138 V CB 2.119 34.109 31.823 0.278 0.000 1.019 138 V HN 1.020 nan 8.190 nan 0.000 0.445 139 S N 3.342 119.106 115.700 0.107 0.000 2.596 139 S HA 1.027 5.498 4.470 0.000 0.000 0.270 139 S C -0.420 174.197 174.600 0.028 0.000 1.155 139 S CA -0.125 58.095 58.200 0.034 0.000 0.827 139 S CB 1.587 64.794 63.200 0.011 0.000 1.130 139 S HN 2.201 nan 8.310 nan 0.000 0.467 140 G N -0.315 108.444 108.800 -0.067 0.000 2.337 140 G HA2 0.400 4.360 3.960 0.000 0.000 0.298 140 G HA3 0.400 4.360 3.960 0.000 0.000 0.298 140 G C -1.208 173.601 174.900 -0.152 0.000 1.335 140 G CA -0.768 44.315 45.100 -0.029 0.000 0.875 140 G HN 0.627 nan 8.290 nan 0.000 0.579 141 F N 1.704 121.650 119.950 -0.006 0.000 2.641 141 F HA 0.413 4.940 4.527 0.000 0.000 0.302 141 F C 1.895 177.692 175.800 -0.005 0.000 1.098 141 F CA 0.053 58.048 58.000 -0.008 0.000 1.318 141 F CB 0.451 39.447 39.000 -0.007 0.000 1.035 141 F HN 0.660 nan 8.300 nan 0.000 0.551 142 G N 0.597 109.478 108.800 0.136 0.000 2.712 142 G HA2 0.117 4.077 3.960 0.000 0.000 0.258 142 G HA3 0.117 4.077 3.960 0.000 0.000 0.258 142 G C 0.357 175.285 174.900 0.047 0.000 1.241 142 G CA -0.732 44.419 45.100 0.084 0.000 0.923 142 G HN 0.109 nan 8.290 nan 0.000 0.548 143 R N -1.067 119.455 120.500 0.036 0.000 2.758 143 R HA 0.014 4.354 4.340 0.000 0.000 0.263 143 R C 1.419 177.694 176.300 -0.042 0.000 1.010 143 R CA 1.009 57.120 56.100 0.018 0.000 1.114 143 R CB 0.054 30.374 30.300 0.033 0.000 0.985 143 R HN 0.688 nan 8.270 nan 0.000 0.439 144 T N -1.889 112.597 114.554 -0.112 0.000 3.069 144 T HA 0.118 4.468 4.350 0.000 0.000 0.252 144 T C 0.464 174.817 174.700 -0.579 0.000 1.053 144 T CA 0.023 61.943 62.100 -0.301 0.000 0.964 144 T CB 0.113 68.775 68.868 -0.344 0.000 1.005 144 T HN 0.513 nan 8.240 nan 0.000 0.532 148 K N 0.610 121.055 120.400 0.076 0.000 2.438 148 K HA 0.393 4.713 4.320 0.000 0.000 0.205 148 K C 0.693 177.330 176.600 0.061 0.000 1.033 148 K CA 0.088 56.405 56.287 0.049 0.000 1.089 148 K CB 1.701 34.216 32.500 0.025 0.000 0.857 148 K HN 0.101 nan 8.250 nan 0.000 0.522 149 G N 1.299 110.165 108.800 0.109 0.000 2.531 149 G HA2 0.208 4.168 3.960 0.000 0.000 0.253 149 G HA3 0.208 4.168 3.960 0.000 0.000 0.253 149 G C -0.785 174.169 174.900 0.091 0.000 1.439 149 G CA -0.621 44.556 45.100 0.128 0.000 1.056 149 G HN 0.186 nan 8.290 nan 0.000 0.555 150 R N -0.957 119.600 120.500 0.094 0.000 2.856 150 R HA 0.268 4.608 4.340 0.000 0.000 0.258 150 R C -0.429 175.913 176.300 0.071 0.000 1.066 150 R CA -0.651 55.492 56.100 0.071 0.000 1.045 150 R CB 0.961 31.299 30.300 0.063 0.000 1.178 150 R HN 0.396 nan 8.270 nan 0.000 0.499 151 Q N 0.964 120.806 119.800 0.070 0.000 2.349 151 Q HA -0.022 4.318 4.340 0.000 0.000 0.287 151 Q C -0.412 175.643 176.000 0.093 0.000 1.044 151 Q CA 0.496 56.350 55.803 0.085 0.000 0.918 151 Q CB 0.982 29.773 28.738 0.089 0.000 1.242 151 Q HN 0.519 nan 8.270 nan 0.000 0.405 152 S N 1.194 116.957 115.700 0.104 0.000 2.510 152 S HA 0.013 4.484 4.470 0.000 0.000 0.279 152 S C 1.172 175.877 174.600 0.175 0.000 1.284 152 S CA -0.023 58.232 58.200 0.091 0.000 1.059 152 S CB 0.614 63.833 63.200 0.033 0.000 0.901 152 S HN 0.640 nan 8.310 nan 0.000 0.491 153 T N 4.836 119.470 114.554 0.133 0.000 3.035 153 T HA 0.124 4.474 4.350 0.000 0.000 0.268 153 T C 0.647 175.484 174.700 0.229 0.000 1.109 153 T CA 0.855 63.054 62.100 0.165 0.000 1.119 153 T CB -0.147 68.778 68.868 0.094 0.000 0.900 153 T HN 0.643 nan 8.240 nan 0.000 0.503 154 R N 0.742 121.318 120.500 0.126 0.000 2.670 154 R HA 0.429 4.769 4.340 0.000 0.000 0.289 154 R C -0.894 175.218 176.300 -0.313 0.000 0.965 154 R CA -0.868 55.237 56.100 0.009 0.000 0.899 154 R CB 1.563 31.848 30.300 -0.024 0.000 1.173 154 R HN 0.181 nan 8.270 nan 0.000 0.456 155 L N 4.007 124.847 121.223 -0.639 0.000 2.530 155 L HA 0.101 4.441 4.340 0.000 0.000 0.273 155 L C -0.507 176.079 176.870 -0.473 0.000 1.141 155 L CA 0.832 55.063 54.840 -1.015 0.000 0.905 155 L CB -0.004 41.534 42.059 -0.869 0.000 1.202 155 L HN 0.506 nan 8.230 nan 0.000 0.473 156 K N 6.396 126.568 120.400 -0.381 0.000 2.123 156 K HA 0.603 4.923 4.320 0.000 0.000 0.248 156 K C -0.393 176.111 176.600 -0.159 0.000 0.969 156 K CA -0.667 55.495 56.287 -0.209 0.000 0.882 156 K CB 2.131 34.542 32.500 -0.148 0.000 1.080 156 K HN 0.607 nan 8.250 nan 0.000 0.441 157 M N 0.714 120.251 119.600 -0.104 0.000 2.644 157 M HA 0.687 5.167 4.480 0.000 0.000 0.304 157 M C -1.665 174.616 176.300 -0.031 0.000 1.215 157 M CA -1.246 54.019 55.300 -0.060 0.000 0.871 157 M CB 1.879 34.443 32.600 -0.060 0.000 1.740 157 M HN 0.491 nan 8.290 nan 0.000 0.464 158 L N 0.933 122.153 121.223 -0.005 0.000 2.526 158 L HA 0.528 4.868 4.340 0.000 0.000 0.263 158 L C -1.439 175.435 176.870 0.006 0.000 0.943 158 L CA -0.042 54.801 54.840 0.004 0.000 0.859 158 L CB 2.453 44.520 42.059 0.014 0.000 1.313 158 L HN 0.987 nan 8.230 nan 0.000 0.406 159 E N 3.307 123.510 120.200 0.005 0.000 2.259 159 E HA 0.617 4.967 4.350 0.000 0.000 0.281 159 E C -1.265 175.331 176.600 -0.008 0.000 1.027 159 E CA -0.624 55.774 56.400 -0.004 0.000 0.838 159 E CB 1.275 30.982 29.700 0.012 0.000 1.066 159 E HN 0.624 nan 8.360 nan 0.000 0.401 160 V N 2.476 122.367 119.914 -0.039 0.000 2.623 160 V HA 0.587 4.707 4.120 0.000 0.000 0.304 160 V C -2.675 173.366 176.094 -0.088 0.000 1.054 160 V CA -2.382 59.898 62.300 -0.035 0.000 0.882 160 V CB 1.436 33.252 31.823 -0.013 0.000 1.002 160 V HN 0.595 nan 8.190 nan 0.000 0.424 161 P HA 0.254 nan 4.420 nan 0.000 0.271 161 P C -0.778 176.461 177.300 -0.102 0.000 1.218 161 P CA 0.099 63.174 63.100 -0.041 0.000 0.780 161 P CB 0.657 32.357 31.700 0.000 0.000 0.901 162 Y N 0.436 120.688 120.300 -0.079 0.000 2.335 162 Y HA 0.227 4.777 4.550 0.000 0.000 0.348 162 Y C 0.927 176.729 175.900 -0.162 0.000 1.280 162 Y CA 0.499 58.523 58.100 -0.127 0.000 1.504 162 Y CB 0.596 38.947 38.460 -0.180 0.000 1.366 162 Y HN 0.051 nan 8.280 nan 0.000 0.621 163 V N 2.586 122.491 119.914 -0.014 0.000 2.612 163 V HA 0.133 4.253 4.120 0.000 0.000 0.301 163 V C -0.927 175.118 176.094 -0.082 0.000 1.059 163 V CA -1.358 60.845 62.300 -0.161 0.000 0.886 163 V CB 1.618 33.165 31.823 -0.460 0.000 1.007 163 V HN 0.800 nan 8.190 nan 0.000 0.426 164 D N 3.742 124.096 120.400 -0.076 0.000 2.472 164 D HA -0.047 4.593 4.640 0.000 0.000 0.237 164 D C 1.090 177.368 176.300 -0.036 0.000 1.141 164 D CA -0.361 53.605 54.000 -0.056 0.000 0.875 164 D CB 1.431 42.199 40.800 -0.053 0.000 1.192 164 D HN 0.425 nan 8.370 nan 0.000 0.450 165 R N 2.187 122.676 120.500 -0.019 0.000 2.134 165 R HA -0.317 4.023 4.340 0.000 0.000 0.248 165 R C 1.863 178.169 176.300 0.010 0.000 1.143 165 R CA 2.449 58.552 56.100 0.006 0.000 0.957 165 R CB -0.590 29.712 30.300 0.003 0.000 0.867 165 R HN 0.677 nan 8.270 nan 0.000 0.441 166 N N -0.720 117.981 118.700 0.001 0.000 2.058 166 N HA -0.112 4.628 4.740 0.000 0.000 0.191 166 N C 1.492 177.015 175.510 0.022 0.000 1.037 166 N CA 2.156 55.212 53.050 0.011 0.000 0.848 166 N CB -0.289 38.200 38.487 0.003 0.000 1.021 166 N HN 0.158 nan 8.380 nan 0.000 0.422 167 S N -0.664 115.043 115.700 0.012 0.000 2.383 167 S HA -0.187 4.283 4.470 0.000 0.000 0.229 167 S C 2.262 176.906 174.600 0.073 0.000 1.030 167 S CA 1.101 59.322 58.200 0.035 0.000 1.002 167 S CB -0.863 62.337 63.200 -0.001 0.000 0.829 167 S HN 0.620 nan 8.310 nan 0.000 0.467 168 c N 2.100 120.718 118.600 0.030 0.000 2.442 168 c HA -0.096 4.474 4.570 0.000 0.000 0.279 168 c C 2.562 176.709 174.090 0.096 0.000 1.237 168 c CA 1.056 57.423 56.329 0.064 0.000 1.722 168 c CB -1.147 41.377 42.510 0.024 0.000 2.056 168 c HN 0.556 nan 8.230 nan 0.000 0.469 169 K N -0.004 120.438 120.400 0.069 0.000 2.034 169 K HA -0.212 4.108 4.320 0.000 0.000 0.214 169 K C 1.717 178.362 176.600 0.075 0.000 1.051 169 K CA 1.728 58.057 56.287 0.071 0.000 0.931 169 K CB -0.512 32.018 32.500 0.049 0.000 0.715 169 K HN 0.347 nan 8.250 nan 0.000 0.446 170 L N 1.202 122.466 121.223 0.068 0.000 2.079 170 L HA -0.211 4.129 4.340 0.000 0.000 0.210 170 L C 2.619 179.536 176.870 0.078 0.000 1.081 170 L CA 1.939 56.817 54.840 0.064 0.000 0.752 170 L CB -1.034 41.059 42.059 0.057 0.000 0.896 170 L HN 0.279 nan 8.230 nan 0.000 0.433 171 S N -2.583 113.184 115.700 0.111 0.000 2.406 171 S HA -0.036 4.434 4.470 0.000 0.000 0.228 171 S C 1.347 175.995 174.600 0.081 0.000 1.020 171 S CA 0.545 58.809 58.200 0.107 0.000 0.965 171 S CB -0.417 62.910 63.200 0.211 0.000 0.798 171 S HN 0.321 nan 8.310 nan 0.000 0.488 172 S N 1.351 117.114 115.700 0.106 0.000 2.562 172 S HA 0.426 4.896 4.470 0.000 0.000 0.275 172 S C 0.910 175.598 174.600 0.146 0.000 1.281 172 S CA -0.161 58.116 58.200 0.127 0.000 1.045 172 S CB 1.184 64.482 63.200 0.162 0.000 0.962 172 S HN 0.558 nan 8.310 nan 0.000 0.503 173 S N 3.912 119.718 115.700 0.176 0.000 2.605 173 S HA 0.297 4.767 4.470 0.000 0.000 0.217 173 S C -0.206 174.543 174.600 0.248 0.000 0.958 173 S CA -0.467 57.833 58.200 0.166 0.000 0.919 173 S CB -0.433 62.851 63.200 0.140 0.000 0.780 173 S HN 0.595 nan 8.310 nan 0.000 0.507 174 F N 1.193 121.234 119.950 0.152 0.000 2.569 174 F HA 0.512 5.039 4.527 -0.000 0.000 0.312 174 F C -0.354 175.571 175.800 0.209 0.000 1.109 174 F CA -1.724 56.376 58.000 0.167 0.000 0.919 174 F CB 1.468 40.576 39.000 0.180 0.000 1.211 174 F HN 0.103 nan 8.300 nan 0.000 0.446 175 I N 6.188 126.618 120.570 -0.233 0.000 2.996 175 I HA 0.010 4.180 4.170 0.000 0.000 0.311 175 I C -0.876 175.409 176.117 0.279 0.000 1.219 175 I CA 0.798 62.080 61.300 -0.031 0.000 1.452 175 I CB 0.154 38.034 38.000 -0.200 0.000 1.319 175 I HN 0.438 nan 8.210 nan 0.000 0.564 176 I N 7.569 128.269 120.570 0.216 0.000 2.420 176 I HA 0.170 4.340 4.170 0.000 0.000 0.282 176 I C 0.417 176.622 176.117 0.147 0.000 1.019 176 I CA -0.576 60.877 61.300 0.254 0.000 1.130 176 I CB 1.577 39.688 38.000 0.186 0.000 1.262 176 I HN 0.634 nan 8.210 nan 0.000 0.454 177 T N 1.813 116.450 114.554 0.138 0.000 2.788 177 T HA 0.117 4.467 4.350 0.000 0.000 0.287 177 T C 0.850 175.570 174.700 0.034 0.000 1.007 177 T CA -0.463 61.666 62.100 0.049 0.000 1.005 177 T CB 1.188 70.042 68.868 -0.023 0.000 1.012 177 T HN 0.456 nan 8.240 nan 0.000 0.530 178 Q N 0.560 120.357 119.800 -0.004 0.000 2.541 178 Q HA 0.008 4.348 4.340 0.000 0.000 0.215 178 Q C 0.898 176.883 176.000 -0.024 0.000 0.977 178 Q CA 0.508 56.307 55.803 -0.008 0.000 0.934 178 Q CB -0.241 28.483 28.738 -0.025 0.000 0.988 178 Q HN 0.595 nan 8.270 nan 0.000 0.521 179 N N -0.598 118.082 118.700 -0.034 0.000 2.236 179 N HA 0.141 4.882 4.740 0.000 0.000 0.196 179 N C 0.340 175.923 175.510 0.123 0.000 1.114 179 N CA 0.257 53.302 53.050 -0.009 0.000 0.859 179 N CB 0.578 39.015 38.487 -0.084 0.000 0.982 179 N HN 0.254 nan 8.380 nan 0.000 0.493 180 M N -0.057 119.612 119.600 0.116 0.000 2.819 180 M HA 0.561 5.041 4.480 0.000 0.000 0.300 180 M C -1.104 175.305 176.300 0.180 0.000 1.237 180 M CA -1.062 54.299 55.300 0.101 0.000 0.813 180 M CB 2.041 34.704 32.600 0.104 0.000 1.755 180 M HN -0.073 nan 8.290 nan 0.000 0.484 181 F N -1.794 118.169 119.950 0.022 0.000 2.708 181 F HA 0.646 5.173 4.527 0.000 0.000 0.309 181 F C -1.866 173.914 175.800 -0.033 0.000 1.120 181 F CA -1.662 56.331 58.000 -0.011 0.000 0.978 181 F CB 0.339 39.338 39.000 -0.002 0.000 1.283 181 F HN 0.561 nan 8.300 nan 0.000 0.439 182 c N 2.730 121.469 118.600 0.233 0.000 2.466 182 c HA 0.951 5.521 4.570 0.000 0.000 0.379 182 c C 0.310 174.452 174.090 0.087 0.000 1.251 182 c CA 0.499 56.874 56.329 0.077 0.000 2.263 182 c CB 0.205 42.664 42.510 -0.084 0.000 2.511 182 c HN 1.120 nan 8.230 nan 0.000 0.573 183 A N 2.349 125.194 122.820 0.041 0.000 2.517 183 A HA 0.893 5.213 4.320 0.000 0.000 0.297 183 A C -0.146 177.496 177.584 0.098 0.000 1.050 183 A CA 0.424 52.429 52.037 -0.053 0.000 0.694 183 A CB 1.026 19.836 19.000 -0.316 0.000 1.277 183 A HN 2.093 nan 8.150 nan 0.000 0.400 184 G N 0.230 109.070 108.800 0.067 0.000 2.225 184 G HA2 0.339 4.299 3.960 0.000 0.000 0.203 184 G HA3 0.339 4.299 3.960 0.000 0.000 0.203 184 G C 1.045 176.087 174.900 0.236 0.000 1.335 184 G CA 0.687 45.894 45.100 0.178 0.000 1.183 184 G HN 2.129 nan 8.290 nan 0.000 0.488 185 T N -0.601 113.951 114.554 -0.004 0.000 2.858 185 T HA -0.235 4.115 4.350 0.000 0.000 0.263 185 T C 1.221 175.920 174.700 -0.001 0.000 1.072 185 T CA 2.320 64.410 62.100 -0.016 0.000 1.141 185 T CB -0.375 68.490 68.868 -0.005 0.000 0.821 185 T HN 0.730 nan 8.240 nan 0.000 0.517 186 K N 1.877 122.287 120.400 0.018 0.000 2.453 186 K HA 0.001 4.321 4.320 0.000 0.000 0.280 186 K C -0.084 176.526 176.600 0.016 0.000 1.045 186 K CA 0.057 56.356 56.287 0.020 0.000 1.059 186 K CB 0.142 32.660 32.500 0.030 0.000 0.901 186 K HN 0.384 nan 8.250 nan 0.000 0.475 187 Q N 3.714 123.521 119.800 0.012 0.000 2.903 187 Q HA -0.022 4.318 4.340 0.000 0.000 0.243 187 Q C -1.033 174.974 176.000 0.011 0.000 1.366 187 Q CA 0.736 56.546 55.803 0.011 0.000 0.898 187 Q CB 0.080 28.830 28.738 0.020 0.000 1.718 187 Q HN 0.406 nan 8.270 nan 0.000 0.557 188 E N 1.131 121.340 120.200 0.015 0.000 2.274 188 E HA 0.372 4.722 4.350 0.000 0.000 0.269 188 E C -1.286 175.332 176.600 0.030 0.000 0.891 188 E CA -0.473 55.937 56.400 0.016 0.000 0.784 188 E CB 1.754 31.467 29.700 0.021 0.000 1.225 188 E HN 0.190 nan 8.360 nan 0.000 0.412 189 D N 0.585 120.999 120.400 0.024 0.000 2.769 189 D HA 0.456 5.096 4.640 0.000 0.000 0.309 189 D C -1.621 174.696 176.300 0.029 0.000 1.315 189 D CA -0.355 53.670 54.000 0.042 0.000 0.780 189 D CB 1.282 42.096 40.800 0.024 0.000 1.312 189 D HN 0.421 nan 8.370 nan 0.000 0.437 190 A N -0.094 122.747 122.820 0.034 0.000 2.302 190 A HA 0.673 4.993 4.320 0.000 0.000 0.285 190 A C -0.152 177.415 177.584 -0.028 0.000 1.105 190 A CA -0.258 51.782 52.037 0.006 0.000 0.816 190 A CB 0.655 19.642 19.000 -0.022 0.000 1.067 190 A HN 0.595 nan 8.150 nan 0.000 0.489 191 c N -0.130 118.457 118.600 -0.021 0.000 3.213 191 c HA 0.528 5.098 4.570 0.000 0.000 0.319 191 c C -0.799 173.289 174.090 -0.004 0.000 1.386 191 c CA -0.757 55.562 56.329 -0.017 0.000 1.494 191 c CB 1.691 44.195 42.510 -0.010 0.000 1.905 191 c HN 0.925 nan 8.230 nan 0.000 0.456 192 Q N 1.056 120.860 119.800 0.007 0.000 2.308 192 Q HA 0.306 4.646 4.340 0.000 0.000 0.313 192 Q C 0.999 177.024 176.000 0.041 0.000 1.075 192 Q CA 1.452 57.268 55.803 0.023 0.000 0.995 192 Q CB -0.269 28.485 28.738 0.028 0.000 1.107 192 Q HN 1.459 nan 8.270 nan 0.000 0.380 193 G N 3.022 111.853 108.800 0.052 0.000 2.278 193 G HA2 -0.197 3.763 3.960 0.000 0.000 0.210 193 G HA3 -0.197 3.763 3.960 0.000 0.000 0.210 193 G C 0.399 175.339 174.900 0.067 0.000 1.000 193 G CA 0.095 45.238 45.100 0.071 0.000 0.635 193 G HN 0.565 nan 8.290 nan 0.000 0.495 194 D N 1.084 121.511 120.400 0.045 0.000 2.333 194 D HA 0.196 4.836 4.640 0.000 0.000 0.208 194 D C 1.372 177.687 176.300 0.023 0.000 0.984 194 D CA 0.666 54.692 54.000 0.042 0.000 0.873 194 D CB 0.150 40.963 40.800 0.022 0.000 0.935 194 D HN 0.330 nan 8.370 nan 0.000 0.521 195 S N -0.426 115.280 115.700 0.011 0.000 2.571 195 S HA 0.201 4.671 4.470 0.000 0.000 0.298 195 S C 1.569 176.182 174.600 0.022 0.000 1.280 195 S CA 0.999 59.205 58.200 0.010 0.000 1.052 195 S CB 0.627 63.852 63.200 0.041 0.000 0.799 195 S HN 0.501 nan 8.310 nan 0.000 0.501 196 G N 2.181 110.999 108.800 0.029 0.000 2.184 196 G HA2 -0.221 3.739 3.960 0.000 0.000 0.264 196 G HA3 -0.221 3.739 3.960 0.000 0.000 0.264 196 G C 0.431 175.375 174.900 0.074 0.000 0.975 196 G CA 0.143 45.269 45.100 0.044 0.000 0.642 196 G HN 1.159 nan 8.290 nan 0.000 0.536 197 G N 0.791 109.639 108.800 0.081 0.000 2.569 197 G HA2 0.568 4.528 3.960 0.000 0.000 0.249 197 G HA3 0.568 4.528 3.960 0.000 0.000 0.249 197 G C -1.545 173.462 174.900 0.180 0.000 1.216 197 G CA -0.211 44.965 45.100 0.126 0.000 0.845 197 G HN 0.339 nan 8.290 nan 0.000 0.568 198 P HA 0.087 nan 4.420 nan 0.000 0.275 198 P C -0.886 176.585 177.300 0.285 0.000 1.228 198 P CA -0.000 63.245 63.100 0.241 0.000 0.786 198 P CB 1.116 32.974 31.700 0.263 0.000 0.927 199 H N 2.778 121.960 119.070 0.186 0.000 2.991 199 H HA 0.365 4.921 4.556 0.000 0.000 0.304 199 H C -1.127 174.278 175.328 0.128 0.000 1.040 199 H CA -0.640 55.503 56.048 0.159 0.000 1.410 199 H CB 1.050 30.912 29.762 0.167 0.000 1.529 199 H HN 0.188 nan 8.280 nan 0.000 0.509 200 V N 2.794 122.644 119.914 -0.106 0.000 2.850 200 V HA 0.700 4.820 4.120 0.000 0.000 0.315 200 V C -0.072 176.010 176.094 -0.020 0.000 1.064 200 V CA -0.638 61.649 62.300 -0.022 0.000 0.979 200 V CB 1.759 33.525 31.823 -0.094 0.000 1.039 200 V HN 0.674 nan 8.190 nan 0.000 0.452 201 T N 3.342 117.976 114.554 0.133 0.000 2.841 201 T HA 0.464 4.814 4.350 0.000 0.000 0.285 201 T C -0.257 174.527 174.700 0.140 0.000 0.991 201 T CA -0.446 61.737 62.100 0.139 0.000 0.966 201 T CB 1.243 70.216 68.868 0.175 0.000 0.962 201 T HN 0.902 nan 8.240 nan 0.000 0.438 202 R N 2.619 123.121 120.500 0.004 0.000 2.490 202 R HA 0.512 4.852 4.340 0.000 0.000 0.280 202 R C -1.400 174.889 176.300 -0.017 0.000 1.077 202 R CA -0.311 55.613 56.100 -0.294 0.000 1.065 202 R CB 0.420 30.389 30.300 -0.553 0.000 1.003 202 R HN 0.614 nan 8.270 nan 0.000 0.470 203 F N 4.159 124.037 119.950 -0.120 0.000 2.991 203 F HA 0.213 4.740 4.527 0.000 0.000 0.355 203 F C -0.874 174.950 175.800 0.040 0.000 1.262 203 F CA -0.588 57.397 58.000 -0.024 0.000 1.127 203 F CB 0.737 39.738 39.000 0.002 0.000 1.447 203 F HN 0.742 nan 8.300 nan 0.000 0.584 204 K N 5.460 125.612 120.400 -0.413 0.000 3.244 204 K HA -0.215 4.105 4.320 0.000 0.000 0.270 204 K C -0.267 176.315 176.600 -0.031 0.000 1.016 204 K CA 1.123 57.269 56.287 -0.234 0.000 0.754 204 K CB -0.967 31.420 32.500 -0.190 0.000 1.326 204 K HN 0.890 nan 8.250 nan 0.000 0.465 205 D N -1.946 118.405 120.400 -0.081 0.000 3.039 205 D HA -0.155 4.485 4.640 0.000 0.000 0.222 205 D C -0.385 175.945 176.300 0.051 0.000 1.179 205 D CA 1.938 55.925 54.000 -0.020 0.000 0.880 205 D CB -1.008 39.821 40.800 0.048 0.000 1.115 205 D HN 0.435 nan 8.370 nan 0.000 0.416 206 T N 0.407 114.988 114.554 0.045 0.000 2.812 206 T HA 0.452 4.802 4.350 0.000 0.000 0.282 206 T C -0.359 174.384 174.700 0.072 0.000 0.990 206 T CA -0.483 61.700 62.100 0.139 0.000 0.960 206 T CB 1.098 70.123 68.868 0.261 0.000 0.948 206 T HN -0.106 nan 8.240 nan 0.000 0.438 207 Y N 2.300 122.586 120.300 -0.025 0.000 2.335 207 Y HA 0.571 5.121 4.550 0.000 0.000 0.339 207 Y C -0.319 175.409 175.900 -0.286 0.000 0.987 207 Y CA -1.212 56.831 58.100 -0.095 0.000 1.140 207 Y CB 0.599 38.855 38.460 -0.339 0.000 1.173 207 Y HN 0.515 nan 8.280 nan 0.000 0.486 208 F N 2.168 122.114 119.950 -0.006 0.000 2.436 208 F HA 0.408 4.935 4.527 0.000 0.000 0.340 208 F C 0.073 175.869 175.800 -0.008 0.000 1.113 208 F CA -1.466 56.535 58.000 0.001 0.000 1.022 208 F CB 1.296 40.362 39.000 0.110 0.000 1.128 208 F HN 0.234 nan 8.300 nan 0.000 0.466 209 V N 2.967 122.946 119.914 0.109 0.000 2.529 209 V HA 0.297 4.417 4.120 0.000 0.000 0.292 209 V C 0.508 176.751 176.094 0.249 0.000 1.028 209 V CA 0.824 63.201 62.300 0.127 0.000 1.074 209 V CB 0.632 32.508 31.823 0.089 0.000 0.958 209 V HN 1.009 nan 8.190 nan 0.000 0.481 210 T N 2.427 117.179 114.554 0.330 0.000 2.986 210 T HA 0.559 4.909 4.350 0.000 0.000 0.264 210 T C 0.652 175.647 174.700 0.492 0.000 0.964 210 T CA 0.344 62.670 62.100 0.377 0.000 0.895 210 T CB 0.355 69.449 68.868 0.377 0.000 1.163 210 T HN 1.400 nan 8.240 nan 0.000 0.517 211 G N 0.610 109.710 108.800 0.499 0.000 2.649 211 G HA2 0.673 4.633 3.960 0.000 0.000 0.290 211 G HA3 0.673 4.633 3.960 0.000 0.000 0.290 211 G C -2.170 172.927 174.900 0.328 0.000 1.426 211 G CA -0.975 44.353 45.100 0.379 0.000 0.794 211 G HN 0.321 nan 8.290 nan 0.000 0.483 212 I N 0.928 121.634 120.570 0.227 0.000 2.512 212 I HA 0.325 4.495 4.170 0.000 0.000 0.287 212 I C 0.408 176.551 176.117 0.044 0.000 1.069 212 I CA -1.246 60.157 61.300 0.172 0.000 1.056 212 I CB 2.126 40.186 38.000 0.101 0.000 1.229 212 I HN 0.497 nan 8.210 nan 0.000 0.429 213 V N 2.690 122.594 119.914 -0.016 0.000 2.599 213 V HA 0.193 4.313 4.120 0.000 0.000 0.300 213 V C 0.581 176.522 176.094 -0.255 0.000 1.034 213 V CA 0.947 62.988 62.300 -0.432 0.000 1.115 213 V CB 1.354 32.997 31.823 -0.299 0.000 0.934 213 V HN 0.969 nan 8.190 nan 0.000 0.485 214 S N 4.556 120.056 115.700 -0.333 0.000 3.148 214 S HA 0.429 4.899 4.470 0.000 0.000 0.246 214 S C 0.077 174.734 174.600 0.095 0.000 1.041 214 S CA 0.292 58.479 58.200 -0.022 0.000 0.813 214 S CB 0.380 63.665 63.200 0.142 0.000 0.813 214 S HN 1.203 nan 8.310 nan 0.000 0.546 215 W N -0.327 120.781 121.300 -0.320 0.000 2.926 215 W HA 0.605 5.265 4.660 0.000 0.000 0.361 215 W C -0.520 175.798 176.519 -0.335 0.000 1.195 215 W CA -0.460 56.680 57.345 -0.342 0.000 1.177 215 W CB 0.202 29.349 29.460 -0.521 0.000 1.453 215 W HN 0.485 nan 8.180 nan 0.000 0.571 216 G N 0.044 108.796 108.800 -0.080 0.000 2.430 216 G HA2 0.415 4.375 3.960 0.000 0.000 0.300 216 G HA3 0.415 4.375 3.960 0.000 0.000 0.300 216 G C -2.016 172.882 174.900 -0.002 0.000 1.330 216 G CA -0.946 44.023 45.100 -0.217 0.000 0.813 216 G HN 0.409 nan 8.290 nan 0.000 0.487 217 E N 0.780 120.956 120.200 -0.040 0.000 2.042 217 E HA 0.469 4.819 4.350 0.000 0.000 0.260 217 E C 0.721 177.305 176.600 -0.026 0.000 0.975 217 E CA 0.241 56.642 56.400 0.000 0.000 0.799 217 E CB 0.991 30.697 29.700 0.010 0.000 1.131 217 E HN 1.454 nan 8.360 nan 0.000 0.423 221 A N 2.924 125.726 122.820 -0.031 0.000 1.978 221 A HA -0.195 4.125 4.320 0.000 0.000 0.260 221 A C 0.719 178.277 177.584 -0.043 0.000 1.340 221 A CA 1.870 53.888 52.037 -0.031 0.000 0.740 221 A CB -0.602 18.393 19.000 -0.008 0.000 1.189 221 A HN 0.954 nan 8.150 nan 0.000 0.299 222 R N 0.418 120.871 120.500 -0.078 0.000 1.889 222 R HA 0.473 4.813 4.340 0.000 0.000 0.134 222 R C 2.168 178.398 176.300 -0.116 0.000 2.065 222 R CA 0.044 56.098 56.100 -0.077 0.000 1.705 222 R CB -0.726 29.533 30.300 -0.069 0.000 1.387 222 R HN 1.546 nan 8.270 nan 0.000 0.484 223 G N 2.561 111.236 108.800 -0.208 0.000 2.493 223 G HA2 -0.329 3.631 3.960 0.000 0.000 0.258 223 G HA3 -0.329 3.631 3.960 0.000 0.000 0.258 223 G C 0.111 174.755 174.900 -0.426 0.000 1.042 223 G CA 1.557 46.512 45.100 -0.242 0.000 0.677 223 G HN 0.120 nan 8.290 nan 0.000 0.605 224 K N -0.476 119.649 120.400 -0.459 0.000 2.156 224 K HA 0.696 5.017 4.320 0.000 0.000 0.250 224 K C -0.687 175.512 176.600 -0.669 0.000 0.955 224 K CA -0.704 55.309 56.287 -0.456 0.000 0.855 224 K CB 1.451 33.825 32.500 -0.211 0.000 1.101 224 K HN 0.229 nan 8.250 nan 0.000 0.434 225 Y N -1.317 118.939 120.300 -0.073 0.000 2.662 225 Y HA 0.504 5.054 4.550 0.000 0.000 0.335 225 Y C 0.945 176.759 175.900 -0.144 0.000 1.066 225 Y CA -1.139 56.919 58.100 -0.070 0.000 1.116 225 Y CB 1.305 39.739 38.460 -0.043 0.000 1.308 225 Y HN 0.672 nan 8.280 nan 0.000 0.502 226 G N 1.234 110.091 108.800 0.094 0.000 2.395 226 G HA2 0.513 4.473 3.960 0.000 0.000 0.283 226 G HA3 0.513 4.473 3.960 0.000 0.000 0.283 226 G C -0.975 173.790 174.900 -0.224 0.000 1.178 226 G CA -0.403 44.628 45.100 -0.116 0.000 0.837 226 G HN 0.325 nan 8.290 nan 0.000 0.518 227 I N 1.622 121.792 120.570 -0.666 0.000 2.339 227 I HA 0.328 4.498 4.170 0.000 0.000 0.290 227 I C -0.711 174.932 176.117 -0.790 0.000 0.994 227 I CA -1.107 59.725 61.300 -0.780 0.000 1.191 227 I CB 0.738 37.794 38.000 -1.575 0.000 1.343 227 I HN 0.399 nan 8.210 nan 0.000 0.458 228 Y N 3.069 122.917 120.300 -0.752 0.000 2.446 228 Y HA 0.357 4.907 4.550 0.000 0.000 0.338 228 Y C 0.980 176.516 175.900 -0.607 0.000 1.055 228 Y CA -0.910 56.733 58.100 -0.762 0.000 1.101 228 Y CB 1.678 39.379 38.460 -1.265 0.000 1.221 228 Y HN 0.404 nan 8.280 nan 0.000 0.460 229 T N 2.548 117.018 114.554 -0.140 0.000 2.870 229 T HA 0.044 4.394 4.350 0.000 0.000 0.300 229 T C -0.037 174.739 174.700 0.128 0.000 0.989 229 T CA -0.481 61.640 62.100 0.035 0.000 1.139 229 T CB 0.149 69.055 68.868 0.062 0.000 0.920 229 T HN 0.379 nan 8.240 nan 0.000 0.537 230 K N 4.150 124.719 120.400 0.281 0.000 2.220 230 K HA 0.197 4.517 4.320 0.000 0.000 0.283 230 K C 1.194 178.043 176.600 0.415 0.000 1.098 230 K CA -0.335 56.225 56.287 0.455 0.000 0.928 230 K CB -0.186 32.551 32.500 0.396 0.000 1.214 230 K HN 0.381 nan 8.250 nan 0.000 0.442 231 V N 2.875 123.039 119.914 0.417 0.000 2.250 231 V HA -0.377 3.743 4.120 0.000 0.000 0.250 231 V C 2.388 178.679 176.094 0.329 0.000 1.060 231 V CA 2.580 65.119 62.300 0.399 0.000 1.030 231 V CB -0.969 31.052 31.823 0.330 0.000 0.643 231 V HN 1.020 nan 8.190 nan 0.000 0.445 232 T N -0.796 113.888 114.554 0.216 0.000 2.802 232 T HA -0.248 4.102 4.350 0.000 0.000 0.269 232 T C 1.606 176.333 174.700 0.046 0.000 1.062 232 T CA 1.669 63.842 62.100 0.122 0.000 1.133 232 T CB -0.564 68.334 68.868 0.050 0.000 0.852 232 T HN 0.577 nan 8.240 nan 0.000 0.485 233 A N -0.314 122.472 122.820 -0.056 0.000 2.235 233 A HA 0.461 4.781 4.320 0.000 0.000 0.208 233 A C 1.196 178.407 177.584 -0.622 0.000 1.172 233 A CA 0.130 51.940 52.037 -0.380 0.000 0.786 233 A CB -0.594 18.044 19.000 -0.604 0.000 0.804 233 A HN 0.633 nan 8.150 nan 0.000 0.479 234 F N -2.046 117.988 119.950 0.142 0.000 2.825 234 F HA 0.294 4.821 4.527 0.000 0.000 0.322 234 F C 1.206 177.194 175.800 0.314 0.000 1.127 234 F CA -0.374 57.758 58.000 0.219 0.000 1.164 234 F CB 0.007 39.089 39.000 0.136 0.000 1.101 234 F HN 0.016 nan 8.300 nan 0.000 0.529 235 L N 0.287 121.716 121.223 0.344 0.000 2.043 235 L HA -0.240 4.100 4.340 0.000 0.000 0.212 235 L C 2.348 179.370 176.870 0.253 0.000 1.075 235 L CA 1.336 56.343 54.840 0.279 0.000 0.752 235 L CB -0.329 41.847 42.059 0.195 0.000 0.891 235 L HN 0.061 nan 8.230 nan 0.000 0.432 236 K N -0.979 119.568 120.400 0.245 0.000 2.031 236 K HA -0.214 4.106 4.320 0.000 0.000 0.205 236 K C 1.736 178.479 176.600 0.239 0.000 1.049 236 K CA 1.349 57.753 56.287 0.195 0.000 0.939 236 K CB -0.937 31.662 32.500 0.166 0.000 0.717 236 K HN 0.397 nan 8.250 nan 0.000 0.438 237 W N 2.440 123.842 121.300 0.171 0.000 2.341 237 W HA -0.130 4.530 4.660 -0.000 0.000 0.283 237 W C 1.579 178.182 176.519 0.140 0.000 1.215 237 W CA 1.233 58.693 57.345 0.192 0.000 1.211 237 W CB -0.069 29.613 29.460 0.371 0.000 1.131 237 W HN -0.058 nan 8.180 nan 0.000 0.552 238 I N 0.316 121.086 120.570 0.333 0.000 2.406 238 I HA -0.224 3.946 4.170 0.000 0.000 0.249 238 I C 1.528 177.560 176.117 -0.141 0.000 1.122 238 I CA 1.645 62.996 61.300 0.085 0.000 1.431 238 I CB -0.604 37.561 38.000 0.274 0.000 1.087 238 I HN -0.133 nan 8.210 nan 0.000 0.424 239 D N 0.352 120.720 120.400 -0.055 0.000 2.183 239 D HA -0.111 4.529 4.640 0.000 0.000 0.203 239 D C 2.286 178.486 176.300 -0.168 0.000 0.969 239 D CA 0.469 54.411 54.000 -0.097 0.000 0.842 239 D CB -0.079 40.712 40.800 -0.015 0.000 0.957 239 D HN 0.019 nan 8.370 nan 0.000 0.484 240 R N 0.636 121.027 120.500 -0.180 0.000 2.070 240 R HA -0.021 4.319 4.340 0.000 0.000 0.233 240 R C 2.010 178.118 176.300 -0.320 0.000 1.137 240 R CA 1.076 57.053 56.100 -0.206 0.000 0.945 240 R CB -0.660 29.521 30.300 -0.199 0.000 0.845 240 R HN 0.099 nan 8.270 nan 0.000 0.430 241 S N 0.640 116.025 115.700 -0.525 0.000 2.419 241 S HA -0.067 4.403 4.470 0.000 0.000 0.235 241 S C 1.140 175.408 174.600 -0.554 0.000 1.019 241 S CA 0.847 58.691 58.200 -0.594 0.000 0.982 241 S CB -0.070 62.569 63.200 -0.935 0.000 0.789 241 S HN 0.304 nan 8.310 nan 0.000 0.490 242 M N 2.295 121.537 119.600 -0.597 0.000 2.725 242 M HA 0.180 4.660 4.480 0.000 0.000 0.322 242 M C -0.010 176.076 176.300 -0.357 0.000 1.393 242 M CA 0.102 54.870 55.300 -0.888 0.000 1.452 242 M CB 0.188 32.372 32.600 -0.694 0.000 1.242 242 M HN 0.013 nan 8.290 nan 0.000 0.487 243 K N 1.520 121.820 120.400 -0.165 0.000 2.218 243 K HA 0.297 4.617 4.320 0.000 0.000 0.276 243 K C -0.340 176.310 176.600 0.084 0.000 1.022 243 K CA -0.140 56.137 56.287 -0.018 0.000 0.946 243 K CB 1.084 33.579 32.500 -0.008 0.000 1.000 243 K HN 0.365 nan 8.250 nan 0.000 0.468 244 T N 4.058 118.631 114.554 0.032 0.000 2.910 244 T HA 0.359 4.709 4.350 0.000 0.000 0.293 244 T C -0.130 174.552 174.700 -0.029 0.000 1.015 244 T CA -0.518 61.599 62.100 0.030 0.000 1.094 244 T CB 0.716 69.598 68.868 0.024 0.000 0.968 244 T HN 0.529 nan 8.240 nan 0.000 0.521 245 R N 0.000 120.450 120.500 -0.083 0.000 2.786 245 R HA 0.000 4.340 4.340 0.000 0.000 0.208 245 R CA 0.000 56.019 56.100 -0.136 0.000 0.921 245 R CB 0.000 30.141 30.300 -0.265 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535