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 2w3k_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 XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY 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 0.000 176.068 176.117 -0.082 0.000 1.063 16 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 17 V N 5.421 125.294 119.914 -0.068 0.000 2.406 17 V HA 0.770 4.893 4.120 0.005 0.000 0.272 17 V C 1.042 177.102 176.094 -0.055 0.000 1.043 17 V CA 0.957 63.201 62.300 -0.094 0.000 0.915 17 V CB 0.616 32.415 31.823 -0.039 0.000 0.988 17 V HN 1.178 nan 8.190 nan 0.000 0.466 18 G N 4.137 112.896 108.800 -0.068 0.000 2.528 18 G HA2 0.274 4.237 3.960 0.005 0.000 0.262 18 G HA3 0.274 4.237 3.960 0.005 0.000 0.262 18 G C 0.656 175.535 174.900 -0.034 0.000 1.200 18 G CA -0.235 44.848 45.100 -0.028 0.000 0.951 18 G HN 2.355 nan 8.290 nan 0.000 0.566 19 G N -2.049 106.740 108.800 -0.018 0.000 2.601 19 G HA2 0.277 4.240 3.960 0.005 0.000 0.252 19 G HA3 0.277 4.240 3.960 0.005 0.000 0.252 19 G C -0.206 174.677 174.900 -0.028 0.000 1.294 19 G CA 1.176 46.263 45.100 -0.022 0.000 0.912 19 G HN 1.676 nan 8.290 nan 0.000 0.574 20 Q N -0.298 119.479 119.800 -0.037 0.000 2.484 20 Q HA 0.496 4.840 4.340 0.005 0.000 0.285 20 Q C -0.148 175.814 176.000 -0.064 0.000 1.097 20 Q CA -0.812 54.967 55.803 -0.041 0.000 0.802 20 Q CB 1.719 30.439 28.738 -0.031 0.000 1.444 20 Q HN 0.822 nan 8.270 nan 0.000 0.429 21 E N 0.457 120.619 120.200 -0.063 0.000 2.376 21 E HA 0.086 4.439 4.350 0.005 0.000 0.266 21 E C -0.727 175.816 176.600 -0.096 0.000 1.009 21 E CA -0.217 56.133 56.400 -0.083 0.000 0.902 21 E CB 0.610 30.274 29.700 -0.061 0.000 0.972 21 E HN 0.484 nan 8.360 nan 0.000 0.439 22 c N 6.582 125.101 118.600 -0.135 0.000 2.657 22 c HA 0.121 4.694 4.570 0.005 0.000 0.404 22 c C 0.612 174.630 174.090 -0.120 0.000 1.369 22 c CA -0.653 55.588 56.329 -0.147 0.000 1.665 22 c CB -0.898 41.489 42.510 -0.205 0.000 2.453 22 c HN 0.580 nan 8.230 nan 0.000 0.599 23 K N 1.784 122.123 120.400 -0.101 0.000 2.155 23 K HA 0.189 4.513 4.320 0.005 0.000 0.237 23 K C 0.010 176.553 176.600 -0.095 0.000 1.040 23 K CA -0.516 55.723 56.287 -0.080 0.000 0.912 23 K CB 0.316 32.781 32.500 -0.059 0.000 1.137 23 K HN 0.571 nan 8.250 nan 0.000 0.498 24 D N 0.019 120.376 120.400 -0.073 0.000 2.451 24 D HA 0.140 4.783 4.640 0.005 0.000 0.254 24 D C 0.941 177.182 176.300 -0.098 0.000 1.204 24 D CA 1.725 55.680 54.000 -0.075 0.000 0.896 24 D CB -0.084 40.686 40.800 -0.050 0.000 1.136 24 D HN 0.655 nan 8.370 nan 0.000 0.499 25 G N 3.542 112.262 108.800 -0.133 0.000 2.176 25 G HA2 -0.326 3.637 3.960 0.005 0.000 0.253 25 G HA3 -0.326 3.637 3.960 0.005 0.000 0.253 25 G C 1.001 175.744 174.900 -0.262 0.000 0.979 25 G CA 0.465 45.462 45.100 -0.171 0.000 0.641 25 G HN 0.583 nan 8.290 nan 0.000 0.530 26 E N -1.046 118.992 120.200 -0.270 0.000 2.230 26 E HA 0.100 4.454 4.350 0.005 0.000 0.192 26 E C 0.838 177.100 176.600 -0.564 0.000 0.987 26 E CA 1.064 57.269 56.400 -0.324 0.000 0.841 26 E CB 0.125 29.702 29.700 -0.206 0.000 0.783 26 E HN 0.507 nan 8.360 nan 0.000 0.481 27 c N 1.734 119.963 118.600 -0.619 0.000 3.163 27 c HA 0.237 4.810 4.570 0.005 0.000 0.228 27 c C -1.675 171.811 174.090 -1.008 0.000 1.593 27 c CA -1.068 54.744 56.329 -0.861 0.000 1.489 27 c CB -0.009 42.232 42.510 -0.449 0.000 2.294 27 c HN 0.285 nan 8.230 nan 0.000 0.508 28 P HA -0.046 nan 4.420 nan 0.000 0.233 28 P C 0.796 177.855 177.300 -0.402 0.000 1.167 28 P CA 1.014 63.720 63.100 -0.657 0.000 0.770 28 P CB -0.036 31.361 31.700 -0.504 0.000 0.837 29 W N -0.692 120.568 121.300 -0.066 0.000 3.139 29 W HA 0.358 5.021 4.660 0.005 0.000 0.260 29 W C 0.700 177.224 176.519 0.008 0.000 1.312 29 W CA -0.532 56.793 57.345 -0.034 0.000 1.606 29 W CB -1.516 27.918 29.460 -0.043 0.000 1.118 29 W HN -0.137 nan 8.180 nan 0.000 0.675 30 Q N 2.506 122.326 119.800 0.034 0.000 2.300 30 Q HA 0.410 4.753 4.340 0.005 0.000 0.280 30 Q C -0.341 175.726 176.000 0.113 0.000 1.033 30 Q CA 0.440 56.298 55.803 0.091 0.000 0.903 30 Q CB 0.834 29.573 28.738 0.002 0.000 1.195 30 Q HN 0.255 nan 8.270 nan 0.000 0.386 31 A N 3.931 126.831 122.820 0.133 0.000 2.380 31 A HA 0.752 5.075 4.320 0.005 0.000 0.315 31 A C -1.792 175.850 177.584 0.096 0.000 1.101 31 A CA -0.758 51.347 52.037 0.113 0.000 0.771 31 A CB 1.333 20.395 19.000 0.103 0.000 1.287 31 A HN 0.675 nan 8.150 nan 0.000 0.436 32 L N 1.707 122.958 121.223 0.045 0.000 2.356 32 L HA 0.556 4.899 4.340 0.005 0.000 0.277 32 L C -1.028 175.775 176.870 -0.111 0.000 0.996 32 L CA -0.303 54.507 54.840 -0.050 0.000 0.822 32 L CB 1.379 43.346 42.059 -0.152 0.000 1.256 32 L HN 0.631 nan 8.230 nan 0.000 0.413 33 L N 6.398 127.457 121.223 -0.274 0.000 2.305 33 L HA 0.484 4.827 4.340 0.005 0.000 0.281 33 L C -0.112 176.532 176.870 -0.376 0.000 1.085 33 L CA -0.490 54.135 54.840 -0.358 0.000 0.813 33 L CB 0.919 42.483 42.059 -0.825 0.000 1.157 33 L HN 0.628 nan 8.230 nan 0.000 0.436 34 I N 0.190 120.791 120.570 0.052 0.000 2.509 34 I HA 0.491 4.664 4.170 0.005 0.000 0.293 34 I C -0.321 176.062 176.117 0.443 0.000 1.020 34 I CA -0.946 60.471 61.300 0.195 0.000 1.088 34 I CB 1.888 39.938 38.000 0.083 0.000 1.267 34 I HN 0.545 nan 8.210 nan 0.000 0.430 35 N N 4.148 123.106 118.700 0.430 0.000 2.374 35 N HA 0.095 4.839 4.740 0.005 0.000 0.284 35 N C 0.815 176.418 175.510 0.155 0.000 1.280 35 N CA -0.258 52.955 53.050 0.271 0.000 0.963 35 N CB 0.163 38.699 38.487 0.081 0.000 1.141 35 N HN 0.728 nan 8.380 nan 0.000 0.565 36 E N -1.110 119.144 120.200 0.090 0.000 2.209 36 E HA -0.269 4.084 4.350 0.005 0.000 0.196 36 E C 0.598 177.224 176.600 0.042 0.000 0.993 36 E CA 1.370 57.803 56.400 0.055 0.000 0.819 36 E CB -0.325 29.393 29.700 0.030 0.000 0.745 36 E HN 0.788 nan 8.360 nan 0.000 0.477 37 E N 1.202 121.428 120.200 0.043 0.000 2.502 37 E HA -0.044 4.309 4.350 0.005 0.000 0.194 37 E C -0.447 176.175 176.600 0.037 0.000 1.062 37 E CA 0.310 56.730 56.400 0.033 0.000 0.867 37 E CB -0.694 29.023 29.700 0.029 0.000 0.888 37 E HN 0.339 nan 8.360 nan 0.000 0.510 38 N N 0.392 119.124 118.700 0.053 0.000 2.735 38 N HA -0.237 4.506 4.740 0.005 0.000 0.248 38 N C -0.908 174.623 175.510 0.034 0.000 1.083 38 N CA 0.558 53.635 53.050 0.044 0.000 0.703 38 N CB -0.789 37.708 38.487 0.016 0.000 1.005 38 N HN 0.147 nan 8.380 nan 0.000 0.550 39 E N 0.364 120.606 120.200 0.069 0.000 2.175 39 E HA 0.508 4.861 4.350 0.005 0.000 0.278 39 E C 0.435 177.102 176.600 0.110 0.000 0.969 39 E CA -0.410 56.027 56.400 0.063 0.000 0.796 39 E CB 1.116 30.859 29.700 0.072 0.000 1.104 39 E HN 0.303 nan 8.360 nan 0.000 0.395 40 G N 2.935 111.743 108.800 0.013 0.000 2.365 40 G HA2 0.240 4.203 3.960 0.005 0.000 0.249 40 G HA3 0.240 4.203 3.960 0.005 0.000 0.249 40 G C 0.119 175.070 174.900 0.085 0.000 1.288 40 G CA -0.088 44.989 45.100 -0.038 0.000 0.887 40 G HN 0.645 nan 8.290 nan 0.000 0.524 41 F N -0.662 119.274 119.950 -0.023 0.000 2.789 41 F HA 0.558 5.088 4.527 0.006 0.000 0.320 41 F C 0.438 176.226 175.800 -0.021 0.000 1.079 41 F CA -1.137 56.854 58.000 -0.015 0.000 1.205 41 F CB 0.266 39.251 39.000 -0.025 0.000 1.046 41 F HN 0.489 nan 8.300 nan 0.000 0.586 42 c N 0.576 118.823 118.600 -0.589 0.000 3.318 42 c HA 0.814 5.387 4.570 0.005 0.000 0.322 42 c C 0.636 174.546 174.090 -0.299 0.000 1.398 42 c CA -0.485 55.612 56.329 -0.387 0.000 1.339 42 c CB 1.218 43.434 42.510 -0.490 0.000 1.668 42 c HN 0.667 nan 8.230 nan 0.000 0.462 43 G N -0.239 108.477 108.800 -0.140 0.000 2.613 43 G HA2 0.818 4.782 3.960 0.005 0.000 0.303 43 G HA3 0.818 4.782 3.960 0.005 0.000 0.303 43 G C -0.430 174.441 174.900 -0.049 0.000 1.312 43 G CA 0.113 45.186 45.100 -0.044 0.000 1.036 43 G HN 1.354 nan 8.290 nan 0.000 0.513 44 G N -2.078 106.740 108.800 0.031 0.000 2.623 44 G HA2 0.556 4.519 3.960 0.005 0.000 0.290 44 G HA3 0.556 4.519 3.960 0.005 0.000 0.290 44 G C -1.359 173.616 174.900 0.125 0.000 1.437 44 G CA -0.392 44.746 45.100 0.064 0.000 0.798 44 G HN 0.680 nan 8.290 nan 0.000 0.488 45 T N 1.063 115.706 114.554 0.149 0.000 2.812 45 T HA 0.451 4.804 4.350 0.005 0.000 0.282 45 T C 0.262 175.075 174.700 0.188 0.000 0.990 45 T CA -0.238 61.977 62.100 0.191 0.000 0.960 45 T CB 1.288 70.264 68.868 0.180 0.000 0.948 45 T HN 0.443 nan 8.240 nan 0.000 0.438 46 I N 3.906 124.601 120.570 0.209 0.000 2.587 46 I HA 0.048 4.221 4.170 0.005 0.000 0.284 46 I C 1.073 177.301 176.117 0.185 0.000 1.134 46 I CA 0.175 61.594 61.300 0.199 0.000 1.410 46 I CB 0.486 38.607 38.000 0.202 0.000 1.392 46 I HN 0.614 nan 8.210 nan 0.000 0.545 47 L N 5.110 126.453 121.223 0.201 0.000 2.425 47 L HA 0.153 4.496 4.340 0.005 0.000 0.215 47 L C 0.852 177.843 176.870 0.202 0.000 1.065 47 L CA 0.307 55.254 54.840 0.179 0.000 0.842 47 L CB -0.016 42.157 42.059 0.190 0.000 1.033 47 L HN 0.811 nan 8.230 nan 0.000 0.474 48 S N -2.058 113.816 115.700 0.291 0.000 2.703 48 S HA 0.099 4.572 4.470 0.005 0.000 0.273 48 S C 0.420 175.253 174.600 0.389 0.000 1.178 48 S CA -0.369 58.052 58.200 0.368 0.000 0.838 48 S CB 1.086 64.509 63.200 0.372 0.000 1.178 48 S HN 0.251 nan 8.310 nan 0.000 0.494 49 E N 0.109 120.485 120.200 0.294 0.000 2.204 49 E HA -0.099 4.254 4.350 0.005 0.000 0.195 49 E C 0.657 177.039 176.600 -0.363 0.000 0.990 49 E CA 1.318 57.606 56.400 -0.187 0.000 0.821 49 E CB -0.477 28.929 29.700 -0.490 0.000 0.750 49 E HN 0.573 nan 8.360 nan 0.000 0.477 50 F N -0.689 119.225 119.950 -0.061 0.000 2.720 50 F HA 0.276 4.806 4.527 0.005 0.000 0.301 50 F C 0.015 175.550 175.800 -0.442 0.000 1.103 50 F CA -0.165 57.659 58.000 -0.294 0.000 1.291 50 F CB 0.612 39.364 39.000 -0.413 0.000 1.086 50 F HN -0.139 nan 8.300 nan 0.000 0.592 51 Y N 0.543 120.956 120.300 0.189 0.000 2.409 51 Y HA 0.548 5.101 4.550 0.005 0.000 0.343 51 Y C -0.166 175.812 175.900 0.129 0.000 0.973 51 Y CA -1.485 56.706 58.100 0.150 0.000 1.064 51 Y CB 1.443 39.987 38.460 0.141 0.000 1.207 51 Y HN -0.345 nan 8.280 nan 0.000 0.452 52 I N 4.312 125.049 120.570 0.279 0.000 2.474 52 I HA 0.277 4.450 4.170 0.005 0.000 0.294 52 I C -0.916 175.335 176.117 0.222 0.000 1.005 52 I CA -0.935 60.493 61.300 0.214 0.000 1.113 52 I CB 1.817 39.916 38.000 0.164 0.000 1.289 52 I HN 0.422 nan 8.210 nan 0.000 0.436 53 L N 5.570 126.909 121.223 0.192 0.000 2.289 53 L HA 0.646 4.989 4.340 0.005 0.000 0.285 53 L C 0.033 176.980 176.870 0.128 0.000 1.049 53 L CA 0.715 55.662 54.840 0.178 0.000 0.804 53 L CB 1.432 43.598 42.059 0.178 0.000 1.195 53 L HN 0.796 nan 8.230 nan 0.000 0.428 54 T N 3.030 117.642 114.554 0.096 0.000 2.647 54 T HA 0.823 5.176 4.350 0.005 0.000 0.295 54 T C -1.321 173.353 174.700 -0.043 0.000 1.126 54 T CA -0.075 62.035 62.100 0.016 0.000 1.040 54 T CB 1.185 70.036 68.868 -0.028 0.000 1.472 54 T HN 0.831 nan 8.240 nan 0.000 0.500 55 A N 0.605 123.337 122.820 -0.146 0.000 2.309 55 A HA 0.725 5.048 4.320 0.005 0.000 0.298 55 A C 1.477 178.840 177.584 -0.367 0.000 1.165 55 A CA 0.224 52.114 52.037 -0.245 0.000 0.821 55 A CB 0.359 19.179 19.000 -0.300 0.000 1.102 55 A HN 1.187 nan 8.150 nan 0.000 0.500 56 A N 1.495 124.040 122.820 -0.458 0.000 1.948 56 A HA -0.210 4.113 4.320 0.005 0.000 0.220 56 A C 1.838 178.979 177.584 -0.739 0.000 1.177 56 A CA 1.982 53.679 52.037 -0.567 0.000 0.636 56 A CB -1.070 17.472 19.000 -0.764 0.000 0.815 56 A HN 1.122 nan 8.150 nan 0.000 0.449 57 H N -1.662 116.770 119.070 -1.063 0.000 2.521 57 H HA -0.083 4.476 4.556 0.005 0.000 0.286 57 H C 1.862 177.051 175.328 -0.232 0.000 1.034 57 H CA 1.426 57.013 56.048 -0.768 0.000 1.278 57 H CB -0.849 28.568 29.762 -0.576 0.000 1.386 57 H HN 0.428 nan 8.280 nan 0.000 0.567 58 c N 1.283 119.521 118.600 -0.603 0.000 2.432 58 c HA 0.028 4.601 4.570 0.005 0.000 0.280 58 c C 2.979 177.062 174.090 -0.013 0.000 1.353 58 c CA 0.184 56.359 56.329 -0.257 0.000 1.766 58 c CB -0.922 41.392 42.510 -0.325 0.000 1.924 58 c HN 0.525 nan 8.230 nan 0.000 0.509 59 L N -1.095 120.142 121.223 0.023 0.000 2.362 59 L HA -0.087 4.256 4.340 0.005 0.000 0.219 59 L C 0.830 177.844 176.870 0.240 0.000 1.134 59 L CA 1.117 56.044 54.840 0.144 0.000 0.807 59 L CB -0.617 41.569 42.059 0.211 0.000 0.927 59 L HN 0.484 nan 8.230 nan 0.000 0.447 60 Y N 1.078 121.374 120.300 -0.007 0.000 2.994 60 Y HA 0.365 4.915 4.550 -0.001 0.000 0.393 60 Y C 1.354 177.238 175.900 -0.028 0.000 1.118 60 Y CA -1.125 56.987 58.100 0.020 0.000 1.906 60 Y CB -0.406 38.094 38.460 0.068 0.000 1.925 60 Y HN 0.073 nan 8.280 nan 0.000 0.446 61 A N 1.205 123.800 122.820 -0.376 0.000 2.616 61 A HA -0.163 4.160 4.320 0.005 0.000 0.234 61 A C 1.669 179.226 177.584 -0.046 0.000 1.024 61 A CA 0.467 52.280 52.037 -0.373 0.000 0.758 61 A CB 0.268 18.766 19.000 -0.836 0.000 0.939 61 A HN 0.816 nan 8.150 nan 0.000 0.510 62 K N 2.066 122.456 120.400 -0.017 0.000 1.965 62 K HA -0.116 4.207 4.320 0.005 0.000 0.218 62 K C 1.000 177.664 176.600 0.107 0.000 1.048 62 K CA 1.476 57.785 56.287 0.036 0.000 0.960 62 K CB -0.035 32.468 32.500 0.005 0.000 0.732 62 K HN 0.725 nan 8.250 nan 0.000 0.444 63 R N 0.113 120.668 120.500 0.092 0.000 2.514 63 R HA 0.300 4.643 4.340 0.005 0.000 0.301 63 R C -1.366 175.053 176.300 0.198 0.000 0.962 63 R CA -0.607 55.535 56.100 0.070 0.000 0.882 63 R CB 0.957 31.262 30.300 0.007 0.000 1.143 63 R HN 0.252 nan 8.270 nan 0.000 0.452 64 F N 0.290 120.297 119.950 0.094 0.000 2.645 64 F HA 0.597 5.127 4.527 0.004 0.000 0.310 64 F C -1.342 174.533 175.800 0.125 0.000 1.102 64 F CA -1.142 56.960 58.000 0.169 0.000 0.952 64 F CB 1.276 40.494 39.000 0.364 0.000 1.326 64 F HN 0.266 nan 8.300 nan 0.000 0.456 65 K N 0.931 121.491 120.400 0.267 0.000 2.346 65 K HA 0.837 5.160 4.320 0.005 0.000 0.238 65 K C -1.689 175.060 176.600 0.250 0.000 1.039 65 K CA -1.361 55.014 56.287 0.147 0.000 0.861 65 K CB 2.705 35.252 32.500 0.080 0.000 1.278 65 K HN 0.500 nan 8.250 nan 0.000 0.460 66 V N 1.499 121.518 119.914 0.176 0.000 2.448 66 V HA 0.382 4.506 4.120 0.005 0.000 0.295 66 V C -0.463 175.708 176.094 0.130 0.000 1.025 66 V CA -0.820 61.574 62.300 0.158 0.000 0.859 66 V CB 1.423 33.344 31.823 0.165 0.000 0.988 66 V HN 0.585 nan 8.190 nan 0.000 0.431 67 R N 3.351 123.897 120.500 0.076 0.000 2.346 67 R HA 0.765 5.108 4.340 0.005 0.000 0.311 67 R C -0.767 175.580 176.300 0.078 0.000 0.983 67 R CA -0.345 55.790 56.100 0.058 0.000 0.880 67 R CB 1.753 32.044 30.300 -0.015 0.000 1.100 67 R HN 0.703 nan 8.270 nan 0.000 0.453 68 V N 0.894 120.873 119.914 0.108 0.000 2.960 68 V HA 0.789 4.912 4.120 0.005 0.000 0.315 68 V C 0.648 176.790 176.094 0.080 0.000 1.087 68 V CA 0.136 62.498 62.300 0.104 0.000 0.982 68 V CB 1.540 33.438 31.823 0.125 0.000 1.039 68 V HN 0.947 nan 8.190 nan 0.000 0.437 69 G N 1.273 110.112 108.800 0.066 0.000 2.162 69 G HA2 -0.229 3.734 3.960 0.005 0.000 0.260 69 G HA3 -0.229 3.734 3.960 0.005 0.000 0.260 69 G C -0.061 174.868 174.900 0.049 0.000 0.976 69 G CA 0.567 45.693 45.100 0.043 0.000 0.655 69 G HN 1.188 nan 8.290 nan 0.000 0.533 70 D N -0.596 119.853 120.400 0.083 0.000 2.256 70 D HA 0.630 5.273 4.640 0.005 0.000 0.250 70 D C 1.454 177.911 176.300 0.261 0.000 1.093 70 D CA -0.522 53.545 54.000 0.112 0.000 0.882 70 D CB 0.540 41.351 40.800 0.019 0.000 1.185 70 D HN 0.302 nan 8.370 nan 0.000 0.437 71 R N 1.771 122.398 120.500 0.212 0.000 2.517 71 R HA 0.222 4.565 4.340 0.005 0.000 0.265 71 R C 0.079 176.534 176.300 0.259 0.000 0.921 71 R CA -0.203 56.019 56.100 0.203 0.000 1.054 71 R CB 0.515 30.840 30.300 0.041 0.000 1.340 71 R HN 0.371 nan 8.270 nan 0.000 0.551 72 N N 0.536 119.371 118.700 0.225 0.000 2.594 72 N HA -0.002 4.741 4.740 0.005 0.000 0.280 72 N C 0.272 175.831 175.510 0.081 0.000 1.156 72 N CA -0.001 53.146 53.050 0.161 0.000 0.831 72 N CB 1.349 39.884 38.487 0.079 0.000 1.379 72 N HN -0.040 nan 8.380 nan 0.000 0.536 73 T N -0.247 114.334 114.554 0.045 0.000 3.072 73 T HA -0.015 4.338 4.350 0.005 0.000 0.266 73 T C 1.057 175.737 174.700 -0.035 0.000 1.127 73 T CA 0.807 62.859 62.100 -0.081 0.000 1.107 73 T CB 0.021 68.775 68.868 -0.192 0.000 0.910 73 T HN 0.526 nan 8.240 nan 0.000 0.513 74 E N 1.673 121.875 120.200 0.002 0.000 2.015 74 E HA -0.071 4.282 4.350 0.005 0.000 0.191 74 E C 1.081 177.680 176.600 -0.001 0.000 0.991 74 E CA 0.833 57.236 56.400 0.004 0.000 0.802 74 E CB -0.002 29.707 29.700 0.016 0.000 0.759 74 E HN 0.814 nan 8.360 nan 0.000 0.447 75 Q N 1.419 121.222 119.800 0.004 0.000 2.293 75 Q HA 0.337 4.680 4.340 0.005 0.000 0.261 75 Q C -0.871 175.127 176.000 -0.003 0.000 0.960 75 Q CA -0.670 55.134 55.803 0.001 0.000 0.882 75 Q CB 1.618 30.359 28.738 0.005 0.000 1.275 75 Q HN -0.210 nan 8.270 nan 0.000 0.445 76 E N 2.061 122.257 120.200 -0.007 0.000 2.159 76 E HA -0.068 4.285 4.350 0.005 0.000 0.272 76 E C 0.189 176.786 176.600 -0.005 0.000 1.138 76 E CA 0.129 56.523 56.400 -0.009 0.000 0.915 76 E CB 0.712 30.404 29.700 -0.013 0.000 1.028 76 E HN 0.797 nan 8.360 nan 0.000 0.423 77 E N 4.080 124.278 120.200 -0.002 0.000 2.340 77 E HA 0.137 4.490 4.350 0.005 0.000 0.194 77 E C 1.222 177.820 176.600 -0.003 0.000 0.996 77 E CA 0.756 57.155 56.400 -0.001 0.000 0.869 77 E CB 0.324 30.026 29.700 0.003 0.000 0.835 77 E HN 0.622 nan 8.360 nan 0.000 0.493 78 G N -0.658 108.139 108.800 -0.005 0.000 2.336 78 G HA2 -0.196 3.767 3.960 0.005 0.000 0.194 78 G HA3 -0.196 3.767 3.960 0.005 0.000 0.194 78 G C 1.083 175.979 174.900 -0.005 0.000 0.999 78 G CA -0.074 45.021 45.100 -0.007 0.000 0.669 78 G HN 0.582 nan 8.290 nan 0.000 0.482 79 G N 0.225 109.024 108.800 -0.001 0.000 2.838 79 G HA2 0.424 4.387 3.960 0.005 0.000 0.210 79 G HA3 0.424 4.387 3.960 0.005 0.000 0.210 79 G C 0.499 175.405 174.900 0.010 0.000 1.153 79 G CA 0.828 45.930 45.100 0.004 0.000 0.778 79 G HN 0.528 nan 8.290 nan 0.000 0.539 80 E N 0.080 120.283 120.200 0.005 0.000 2.390 80 E HA 0.580 4.933 4.350 0.005 0.000 0.261 80 E C 0.030 176.629 176.600 -0.002 0.000 1.076 80 E CA 0.258 56.662 56.400 0.007 0.000 0.905 80 E CB 1.317 31.014 29.700 -0.005 0.000 0.984 80 E HN 0.225 nan 8.360 nan 0.000 0.427 81 A N 1.391 124.216 122.820 0.009 0.000 2.488 81 A HA 0.532 4.855 4.320 0.005 0.000 0.298 81 A C -1.272 176.291 177.584 -0.036 0.000 1.044 81 A CA -0.754 51.262 52.037 -0.035 0.000 0.693 81 A CB 1.239 20.232 19.000 -0.012 0.000 1.272 81 A HN 0.325 nan 8.150 nan 0.000 0.402 82 V N 3.720 123.552 119.914 -0.137 0.000 2.472 82 V HA 0.481 4.604 4.120 0.005 0.000 0.290 82 V C -0.376 175.554 176.094 -0.273 0.000 1.037 82 V CA -0.412 61.830 62.300 -0.097 0.000 0.908 82 V CB 1.391 33.176 31.823 -0.062 0.000 0.985 82 V HN 0.886 nan 8.190 nan 0.000 0.454 83 H N 2.717 121.781 119.070 -0.009 0.000 2.589 83 H HA 0.435 4.994 4.556 0.005 0.000 0.351 83 H C -0.557 174.762 175.328 -0.015 0.000 1.074 83 H CA -0.619 55.417 56.048 -0.019 0.000 1.203 83 H CB 2.202 31.949 29.762 -0.026 0.000 1.558 83 H HN 0.673 nan 8.280 nan 0.000 0.522 84 E N 1.531 121.770 120.200 0.064 0.000 2.373 84 E HA 0.197 4.550 4.350 0.005 0.000 0.263 84 E C -0.321 176.282 176.600 0.006 0.000 1.073 84 E CA -0.536 55.868 56.400 0.007 0.000 0.894 84 E CB 1.513 31.202 29.700 -0.019 0.000 1.008 84 E HN 0.164 nan 8.360 nan 0.000 0.420 85 V N 2.727 122.595 119.914 -0.076 0.000 2.407 85 V HA 0.006 4.129 4.120 0.005 0.000 0.278 85 V C 1.120 177.171 176.094 -0.072 0.000 1.037 85 V CA 0.113 62.364 62.300 -0.082 0.000 0.900 85 V CB 1.243 32.940 31.823 -0.209 0.000 0.983 85 V HN 0.803 nan 8.190 nan 0.000 0.459 86 E N 3.912 124.093 120.200 -0.033 0.000 2.045 86 E HA 0.051 4.404 4.350 0.005 0.000 0.190 86 E C -0.068 176.515 176.600 -0.028 0.000 0.968 86 E CA 0.785 57.167 56.400 -0.031 0.000 0.813 86 E CB 0.645 30.329 29.700 -0.027 0.000 0.780 86 E HN 0.514 nan 8.360 nan 0.000 0.455 87 V N 1.642 121.550 119.914 -0.010 0.000 2.709 87 V HA 0.300 4.423 4.120 0.005 0.000 0.308 87 V C -0.615 175.516 176.094 0.061 0.000 1.062 87 V CA -0.900 61.411 62.300 0.018 0.000 0.901 87 V CB 1.935 33.772 31.823 0.024 0.000 1.003 87 V HN -0.013 nan 8.190 nan 0.000 0.425 88 V N 5.668 125.629 119.914 0.079 0.000 2.394 88 V HA 0.511 4.634 4.120 0.005 0.000 0.282 88 V C -0.251 175.928 176.094 0.141 0.000 1.031 88 V CA -0.303 62.081 62.300 0.141 0.000 0.881 88 V CB 1.481 33.406 31.823 0.170 0.000 0.982 88 V HN 0.700 nan 8.190 nan 0.000 0.451 89 I N 5.183 125.858 120.570 0.175 0.000 2.405 89 I HA 0.433 4.606 4.170 0.005 0.000 0.280 89 I C 0.032 176.342 176.117 0.323 0.000 1.027 89 I CA -0.253 61.153 61.300 0.178 0.000 1.161 89 I CB 1.001 39.040 38.000 0.065 0.000 1.300 89 I HN 0.509 nan 8.210 nan 0.000 0.463 90 K N 5.099 125.683 120.400 0.305 0.000 2.159 90 K HA 0.279 4.603 4.320 0.005 0.000 0.266 90 K C -0.161 176.677 176.600 0.398 0.000 0.975 90 K CA -0.696 55.782 56.287 0.318 0.000 0.865 90 K CB 0.985 33.625 32.500 0.234 0.000 1.087 90 K HN 0.498 nan 8.250 nan 0.000 0.446 91 H N 4.109 123.291 119.070 0.188 0.000 3.046 91 H HA -0.043 4.516 4.556 0.004 0.000 0.303 91 H C 0.609 175.992 175.328 0.092 0.000 1.002 91 H CA 0.634 56.691 56.048 0.016 0.000 1.460 91 H CB 0.806 30.260 29.762 -0.513 0.000 1.493 91 H HN 0.697 nan 8.280 nan 0.000 0.559 92 N N 4.592 123.340 118.700 0.079 0.000 2.571 92 N HA -0.102 4.641 4.740 0.005 0.000 0.189 92 N C 0.820 176.381 175.510 0.086 0.000 1.154 92 N CA 0.531 53.640 53.050 0.099 0.000 0.907 92 N CB -0.065 38.442 38.487 0.033 0.000 0.977 92 N HN 0.552 nan 8.380 nan 0.000 0.449 93 R N -1.060 119.525 120.500 0.142 0.000 2.362 93 R HA 0.158 4.501 4.340 0.005 0.000 0.227 93 R C -0.268 176.017 176.300 -0.025 0.000 0.905 93 R CA -0.520 55.480 56.100 -0.168 0.000 1.067 93 R CB -0.003 29.732 30.300 -0.941 0.000 1.078 93 R HN 0.138 nan 8.270 nan 0.000 0.516 94 F N 2.761 122.731 119.950 0.033 0.000 2.572 94 F HA 0.011 4.545 4.527 0.011 0.000 0.370 94 F C 0.381 176.173 175.800 -0.013 0.000 1.103 94 F CA 0.298 58.310 58.000 0.020 0.000 1.286 94 F CB 0.676 39.664 39.000 -0.020 0.000 1.105 94 F HN -0.107 nan 8.300 nan 0.000 0.583 95 T N 2.251 116.144 114.554 -1.101 0.000 2.916 95 T HA 0.346 4.699 4.350 0.005 0.000 0.305 95 T C 0.280 174.218 174.700 -1.270 0.000 1.119 95 T CA -1.053 60.495 62.100 -0.920 0.000 1.008 95 T CB 1.826 70.475 68.868 -0.365 0.000 1.129 95 T HN 0.658 nan 8.240 nan 0.000 0.480 96 K N 0.447 120.341 120.400 -0.843 0.000 2.283 96 K HA -0.057 4.266 4.320 0.005 0.000 0.202 96 K C 1.862 178.323 176.600 -0.233 0.000 1.048 96 K CA 1.072 57.024 56.287 -0.559 0.000 0.948 96 K CB 0.068 32.426 32.500 -0.237 0.000 0.742 96 K HN 0.587 nan 8.250 nan 0.000 0.458 97 E N 0.142 120.210 120.200 -0.220 0.000 2.110 97 E HA -0.153 4.200 4.350 0.005 0.000 0.193 97 E C 1.909 178.450 176.600 -0.098 0.000 0.988 97 E CA 1.893 58.227 56.400 -0.110 0.000 0.804 97 E CB -0.361 29.290 29.700 -0.082 0.000 0.745 97 E HN 0.522 nan 8.360 nan 0.000 0.458 98 T N -4.438 110.031 114.554 -0.142 0.000 2.955 98 T HA 0.044 4.398 4.350 0.005 0.000 0.251 98 T C 0.470 175.123 174.700 -0.079 0.000 1.002 98 T CA -0.156 61.890 62.100 -0.091 0.000 0.970 98 T CB -0.182 68.665 68.868 -0.035 0.000 1.091 98 T HN 0.006 nan 8.240 nan 0.000 0.495 99 Y N 1.465 121.529 120.300 -0.392 0.000 4.324 99 Y HA -0.144 4.407 4.550 0.002 0.000 0.224 99 Y C 0.280 176.210 175.900 0.049 0.000 1.113 99 Y CA 0.345 58.312 58.100 -0.223 0.000 1.887 99 Y CB -2.167 35.996 38.460 -0.495 0.000 1.602 99 Y HN 0.408 nan 8.280 nan 0.000 0.654 100 D N -0.612 119.845 120.400 0.095 0.000 2.313 100 D HA 0.347 4.990 4.640 0.005 0.000 0.247 100 D C 0.443 176.939 176.300 0.327 0.000 1.094 100 D CA -0.001 54.093 54.000 0.157 0.000 0.925 100 D CB 0.198 41.090 40.800 0.153 0.000 1.188 100 D HN 0.029 nan 8.370 nan 0.000 0.430 101 F N -0.044 119.955 119.950 0.082 0.000 3.074 101 F HA -0.232 4.298 4.527 0.004 0.000 0.287 101 F C 0.399 176.095 175.800 -0.173 0.000 0.932 101 F CA 0.219 58.112 58.000 -0.178 0.000 0.995 101 F CB -1.396 37.373 39.000 -0.385 0.000 0.966 101 F HN 0.281 nan 8.300 nan 0.000 0.721 102 D N 2.175 122.605 120.400 0.050 0.000 2.517 102 D HA 0.495 5.139 4.640 0.005 0.000 0.220 102 D C -0.083 176.065 176.300 -0.253 0.000 1.158 102 D CA 0.325 54.278 54.000 -0.078 0.000 0.992 102 D CB 0.066 40.949 40.800 0.138 0.000 1.058 102 D HN 0.449 nan 8.370 nan 0.000 0.516 103 I N 1.051 121.395 120.570 -0.375 0.000 2.722 103 I HA 0.638 4.811 4.170 0.005 0.000 0.292 103 I C -1.924 174.075 176.117 -0.197 0.000 1.267 103 I CA -0.510 60.577 61.300 -0.356 0.000 1.036 103 I CB 1.651 39.224 38.000 -0.712 0.000 1.281 103 I HN 0.262 nan 8.210 nan 0.000 0.423 104 A N 6.018 128.850 122.820 0.019 0.000 2.572 104 A HA 0.841 5.164 4.320 0.005 0.000 0.295 104 A C -1.963 175.806 177.584 0.307 0.000 1.072 104 A CA -0.526 51.651 52.037 0.235 0.000 0.691 104 A CB 2.030 21.110 19.000 0.133 0.000 1.291 104 A HN 0.426 nan 8.150 nan 0.000 0.404 105 V N 1.669 121.802 119.914 0.365 0.000 2.628 105 V HA 0.539 4.662 4.120 0.005 0.000 0.306 105 V C -0.622 175.633 176.094 0.268 0.000 1.045 105 V CA -0.417 62.055 62.300 0.286 0.000 0.905 105 V CB 1.607 33.559 31.823 0.214 0.000 0.997 105 V HN 0.727 nan 8.190 nan 0.000 0.436 106 L N 4.425 125.814 121.223 0.277 0.000 2.313 106 L HA 0.668 5.011 4.340 0.005 0.000 0.283 106 L C -0.142 176.840 176.870 0.187 0.000 1.013 106 L CA -0.760 54.218 54.840 0.229 0.000 0.816 106 L CB 1.720 43.915 42.059 0.228 0.000 1.236 106 L HN 0.647 nan 8.230 nan 0.000 0.419 107 R N 4.069 124.615 120.500 0.077 0.000 2.265 107 R HA 0.590 4.933 4.340 0.005 0.000 0.319 107 R C -1.180 175.071 176.300 -0.082 0.000 1.006 107 R CA -0.197 55.786 56.100 -0.195 0.000 0.880 107 R CB 0.581 30.745 30.300 -0.227 0.000 1.077 107 R HN 0.569 nan 8.270 nan 0.000 0.454 108 L N 4.392 125.582 121.223 -0.055 0.000 2.418 108 L HA 0.296 4.639 4.340 0.005 0.000 0.265 108 L C 1.280 178.222 176.870 0.119 0.000 1.143 108 L CA -0.518 54.343 54.840 0.034 0.000 0.809 108 L CB 0.955 42.995 42.059 -0.032 0.000 1.124 108 L HN 0.771 nan 8.230 nan 0.000 0.456 109 K N -0.013 120.445 120.400 0.097 0.000 2.155 109 K HA -0.027 4.296 4.320 0.005 0.000 0.203 109 K C 0.483 177.192 176.600 0.182 0.000 1.052 109 K CA 1.077 57.427 56.287 0.105 0.000 0.948 109 K CB 0.062 32.593 32.500 0.051 0.000 0.728 109 K HN 0.817 nan 8.250 nan 0.000 0.448 110 T N -0.456 114.201 114.554 0.172 0.000 2.893 110 T HA 0.384 4.737 4.350 0.005 0.000 0.291 110 T C -2.969 171.649 174.700 -0.138 0.000 1.028 110 T CA -2.423 59.747 62.100 0.116 0.000 0.995 110 T CB 2.501 71.434 68.868 0.108 0.000 1.051 110 T HN -0.214 nan 8.240 nan 0.000 0.470 111 P HA 0.403 nan 4.420 nan 0.000 0.278 111 P C -0.231 176.741 177.300 -0.548 0.000 1.238 111 P CA -0.668 61.844 63.100 -0.980 0.000 0.794 111 P CB 0.703 31.727 31.700 -1.126 0.000 0.955 112 I N 1.408 121.567 120.570 -0.686 0.000 2.648 112 I HA 0.039 4.212 4.170 0.005 0.000 0.284 112 I C 0.882 176.680 176.117 -0.532 0.000 1.153 112 I CA 0.589 61.576 61.300 -0.522 0.000 1.426 112 I CB 0.105 37.881 38.000 -0.373 0.000 1.381 112 I HN 0.206 nan 8.210 nan 0.000 0.571 113 T N 7.022 121.420 114.554 -0.261 0.000 2.727 113 T HA 0.339 4.692 4.350 0.005 0.000 0.298 113 T C -0.178 174.454 174.700 -0.114 0.000 0.942 113 T CA -0.363 61.589 62.100 -0.246 0.000 0.997 113 T CB -0.175 68.640 68.868 -0.089 0.000 0.917 113 T HN 0.073 nan 8.240 nan 0.000 0.487 114 F N 4.618 124.558 119.950 -0.016 0.000 2.484 114 F HA 0.521 5.051 4.527 0.005 0.000 0.360 114 F C 1.256 177.053 175.800 -0.005 0.000 1.101 114 F CA -0.920 57.076 58.000 -0.006 0.000 1.251 114 F CB 0.290 39.292 39.000 0.003 0.000 1.132 114 F HN 0.582 nan 8.300 nan 0.000 0.570 115 R N 1.157 121.773 120.500 0.193 0.000 2.907 115 R HA 0.584 4.927 4.340 0.005 0.000 0.266 115 R C -1.235 175.094 176.300 0.047 0.000 1.031 115 R CA -1.296 54.858 56.100 0.090 0.000 0.904 115 R CB 0.584 30.920 30.300 0.059 0.000 1.358 115 R HN 0.329 nan 8.270 nan 0.000 0.438 116 M N 2.702 122.312 119.600 0.017 0.000 2.290 116 M HA 0.096 4.579 4.480 0.005 0.000 0.356 116 M C -0.265 176.018 176.300 -0.028 0.000 1.448 116 M CA 1.043 56.334 55.300 -0.015 0.000 0.993 116 M CB -0.604 31.987 32.600 -0.015 0.000 1.934 116 M HN 0.747 nan 8.290 nan 0.000 0.461 117 N N 1.660 120.315 118.700 -0.075 0.000 2.909 117 N HA -0.147 4.596 4.740 0.005 0.000 0.242 117 N C -1.253 174.207 175.510 -0.084 0.000 0.975 117 N CA 1.064 54.049 53.050 -0.109 0.000 0.921 117 N CB -1.426 37.017 38.487 -0.074 0.000 1.112 117 N HN 0.479 nan 8.380 nan 0.000 0.581 118 V N -0.183 119.716 119.914 -0.026 0.000 2.445 118 V HA 0.865 4.988 4.120 0.005 0.000 0.283 118 V C -0.051 176.087 176.094 0.074 0.000 1.014 118 V CA -0.254 62.080 62.300 0.057 0.000 0.852 118 V CB 1.643 33.551 31.823 0.142 0.000 1.021 118 V HN 0.398 nan 8.190 nan 0.000 0.435 119 A N 6.502 129.292 122.820 -0.051 0.000 2.608 119 A HA 1.005 5.328 4.320 0.005 0.000 0.292 119 A C -3.319 174.163 177.584 -0.171 0.000 1.066 119 A CA -1.298 50.550 52.037 -0.316 0.000 0.676 119 A CB 2.360 21.238 19.000 -0.204 0.000 1.277 119 A HN 0.471 nan 8.150 nan 0.000 0.413 120 P HA 0.532 nan 4.420 nan 0.000 0.279 120 P C -0.231 177.109 177.300 0.067 0.000 1.252 120 P CA -0.052 63.008 63.100 -0.066 0.000 0.811 120 P CB 1.356 32.967 31.700 -0.147 0.000 1.035 121 A N 1.509 124.342 122.820 0.021 0.000 2.302 121 A HA 0.406 4.729 4.320 0.005 0.000 0.285 121 A C 0.090 177.561 177.584 -0.188 0.000 1.105 121 A CA -0.396 51.460 52.037 -0.302 0.000 0.816 121 A CB -0.104 18.577 19.000 -0.531 0.000 1.067 121 A HN 0.625 nan 8.150 nan 0.000 0.489 122 C N 1.736 120.865 119.300 -0.285 0.000 2.527 122 C HA 0.444 4.907 4.460 0.005 0.000 0.396 122 C C 0.985 176.004 174.990 0.049 0.000 1.289 122 C CA -0.373 58.544 59.018 -0.168 0.000 2.047 122 C CB -1.078 26.401 27.740 -0.434 0.000 2.568 122 C HN 0.739 nan 8.230 nan 0.000 0.573 123 L N 1.645 122.943 121.223 0.124 0.000 2.567 123 L HA 0.396 4.740 4.340 0.005 0.000 0.238 123 L C 0.584 177.629 176.870 0.293 0.000 1.168 123 L CA -0.303 54.652 54.840 0.193 0.000 0.817 123 L CB 0.322 42.463 42.059 0.137 0.000 1.409 123 L HN 0.652 nan 8.230 nan 0.000 0.502 124 E N -0.442 119.835 120.200 0.127 0.000 2.212 124 E HA 0.224 4.577 4.350 0.005 0.000 0.270 124 E C 0.217 176.876 176.600 0.100 0.000 0.956 124 E CA -0.624 55.829 56.400 0.089 0.000 0.825 124 E CB 2.243 31.965 29.700 0.037 0.000 1.167 124 E HN 0.352 nan 8.360 nan 0.000 0.400 125 R N 1.926 122.460 120.500 0.057 0.000 2.082 125 R HA -0.197 4.147 4.340 0.005 0.000 0.234 125 R C 0.927 177.219 176.300 -0.013 0.000 1.136 125 R CA 2.060 58.171 56.100 0.018 0.000 0.935 125 R CB -0.076 30.230 30.300 0.009 0.000 0.842 125 R HN 0.551 nan 8.270 nan 0.000 0.430 126 D N -0.450 119.952 120.400 0.003 0.000 2.104 126 D HA -0.202 4.441 4.640 0.005 0.000 0.194 126 D C 1.452 177.732 176.300 -0.034 0.000 0.994 126 D CA 1.260 55.247 54.000 -0.022 0.000 0.830 126 D CB -0.551 40.248 40.800 -0.003 0.000 0.959 126 D HN 0.393 nan 8.370 nan 0.000 0.452 127 W N 1.889 123.086 121.300 -0.171 0.000 2.355 127 W HA -0.155 4.508 4.660 0.005 0.000 0.309 127 W C 2.379 178.717 176.519 -0.302 0.000 1.206 127 W CA 2.437 59.639 57.345 -0.239 0.000 1.284 127 W CB -0.442 28.861 29.460 -0.260 0.000 1.145 127 W HN -0.028 nan 8.180 nan 0.000 0.502 128 A N 0.242 122.916 122.820 -0.244 0.000 1.883 128 A HA -0.265 4.059 4.320 0.005 0.000 0.217 128 A C 1.832 179.126 177.584 -0.484 0.000 1.186 128 A CA 2.111 53.871 52.037 -0.463 0.000 0.624 128 A CB -0.964 17.931 19.000 -0.175 0.000 0.822 128 A HN 0.489 nan 8.150 nan 0.000 0.444 129 E N -0.035 119.966 120.200 -0.332 0.000 2.072 129 E HA -0.074 4.279 4.350 0.005 0.000 0.191 129 E C 1.411 177.791 176.600 -0.367 0.000 0.985 129 E CA 1.114 57.322 56.400 -0.319 0.000 0.801 129 E CB -0.103 29.468 29.700 -0.215 0.000 0.750 129 E HN 0.494 nan 8.360 nan 0.000 0.452 130 S N 0.898 116.374 115.700 -0.373 0.000 2.954 130 S HA -0.002 4.471 4.470 0.005 0.000 0.234 130 S C 0.816 175.123 174.600 -0.489 0.000 0.978 130 S CA 0.158 58.140 58.200 -0.364 0.000 1.045 130 S CB -0.222 62.808 63.200 -0.284 0.000 0.807 130 S HN 0.295 nan 8.310 nan 0.000 0.508 131 M N -1.157 118.052 119.600 -0.652 0.000 2.783 131 M HA -0.293 4.190 4.480 0.005 0.000 0.145 131 M C 1.011 176.701 176.300 -1.017 0.000 0.697 131 M CA 1.668 56.351 55.300 -1.028 0.000 0.539 131 M CB -2.565 29.574 32.600 -0.769 0.000 1.989 131 M HN 0.315 nan 8.290 nan 0.000 0.302 132 T N -0.504 113.675 114.554 -0.625 0.000 3.081 132 T HA 0.058 4.411 4.350 0.005 0.000 0.255 132 T C 0.747 175.260 174.700 -0.312 0.000 1.113 132 T CA 0.423 62.267 62.100 -0.427 0.000 1.082 132 T CB 0.060 68.736 68.868 -0.321 0.000 0.939 132 T HN 0.407 nan 8.240 nan 0.000 0.506 133 Q N 1.251 120.869 119.800 -0.303 0.000 2.540 133 Q HA 0.100 4.444 4.340 0.005 0.000 0.256 133 Q C 1.377 177.410 176.000 0.054 0.000 1.084 133 Q CA 0.689 56.447 55.803 -0.074 0.000 0.956 133 Q CB 0.581 29.339 28.738 0.034 0.000 1.303 133 Q HN 0.147 nan 8.270 nan 0.000 0.509 134 K N -0.436 120.017 120.400 0.088 0.000 2.057 134 K HA -0.052 4.271 4.320 0.005 0.000 0.206 134 K C 0.408 177.127 176.600 0.198 0.000 1.050 134 K CA 1.547 57.902 56.287 0.114 0.000 0.935 134 K CB 0.076 32.611 32.500 0.059 0.000 0.715 134 K HN 0.824 nan 8.250 nan 0.000 0.439 135 T N -2.837 111.825 114.554 0.180 0.000 2.883 135 T HA 0.617 4.970 4.350 0.005 0.000 0.301 135 T C -0.077 174.612 174.700 -0.019 0.000 1.158 135 T CA -0.944 61.184 62.100 0.047 0.000 1.007 135 T CB 2.240 71.111 68.868 0.006 0.000 1.186 135 T HN 0.121 nan 8.240 nan 0.000 0.499 136 G N -0.082 108.552 108.800 -0.278 0.000 2.932 136 G HA2 0.768 4.731 3.960 0.005 0.000 0.283 136 G HA3 0.768 4.731 3.960 0.005 0.000 0.283 136 G C -1.254 173.432 174.900 -0.356 0.000 1.336 136 G CA -1.219 43.632 45.100 -0.416 0.000 1.056 136 G HN 0.908 nan 8.290 nan 0.000 0.522 137 I N 0.216 120.538 120.570 -0.413 0.000 2.466 137 I HA 0.401 4.574 4.170 0.005 0.000 0.289 137 I C -0.673 175.330 176.117 -0.189 0.000 1.026 137 I CA -0.910 60.283 61.300 -0.177 0.000 1.078 137 I CB 2.020 40.035 38.000 0.024 0.000 1.249 137 I HN 0.250 nan 8.210 nan 0.000 0.429 138 V N 5.885 125.761 119.914 -0.064 0.000 2.667 138 V HA 0.805 4.928 4.120 0.005 0.000 0.308 138 V C -0.278 175.846 176.094 0.051 0.000 1.048 138 V CA 0.018 62.356 62.300 0.063 0.000 0.928 138 V CB 2.206 34.153 31.823 0.206 0.000 1.004 138 V HN 0.914 nan 8.190 nan 0.000 0.444 139 S N 3.572 119.311 115.700 0.065 0.000 2.579 139 S HA 1.026 5.499 4.470 0.005 0.000 0.272 139 S C -0.454 174.133 174.600 -0.021 0.000 1.141 139 S CA -0.095 58.100 58.200 -0.009 0.000 0.843 139 S CB 1.780 64.961 63.200 -0.032 0.000 1.122 139 S HN 2.051 nan 8.310 nan 0.000 0.468 140 G N -0.183 108.541 108.800 -0.127 0.000 2.320 140 G HA2 0.420 4.383 3.960 0.005 0.000 0.297 140 G HA3 0.420 4.383 3.960 0.005 0.000 0.297 140 G C -1.181 173.567 174.900 -0.253 0.000 1.344 140 G CA -0.824 44.203 45.100 -0.122 0.000 0.851 140 G HN 0.592 nan 8.290 nan 0.000 0.567 141 F N 1.673 121.613 119.950 -0.017 0.000 2.645 141 F HA 0.393 4.923 4.527 0.005 0.000 0.300 141 F C 1.888 177.681 175.800 -0.012 0.000 1.115 141 F CA 0.304 58.294 58.000 -0.018 0.000 1.355 141 F CB 0.575 39.563 39.000 -0.020 0.000 1.026 141 F HN 0.649 nan 8.300 nan 0.000 0.536 142 G N 0.536 109.403 108.800 0.112 0.000 2.583 142 G HA2 0.189 4.152 3.960 0.005 0.000 0.275 142 G HA3 0.189 4.152 3.960 0.005 0.000 0.275 142 G C 0.166 175.094 174.900 0.047 0.000 1.342 142 G CA -0.783 44.364 45.100 0.079 0.000 1.030 142 G HN 0.125 nan 8.290 nan 0.000 0.520 143 R N -0.887 119.634 120.500 0.035 0.000 2.590 143 R HA 0.160 4.503 4.340 0.005 0.000 0.274 143 R C 1.316 177.590 176.300 -0.042 0.000 1.061 143 R CA 0.597 56.707 56.100 0.017 0.000 1.081 143 R CB 0.378 30.700 30.300 0.036 0.000 0.984 143 R HN 0.655 nan 8.270 nan 0.000 0.448 144 T N -1.774 112.716 114.554 -0.107 0.000 3.044 144 T HA 0.073 4.426 4.350 0.005 0.000 0.250 144 T C 0.242 174.580 174.700 -0.603 0.000 1.081 144 T CA 0.319 62.239 62.100 -0.299 0.000 1.040 144 T CB 0.032 68.706 68.868 -0.323 0.000 0.962 144 T HN 0.725 nan 8.240 nan 0.000 0.506 148 K N 1.090 121.535 120.400 0.075 0.000 2.444 148 K HA 0.197 4.520 4.320 0.005 0.000 0.193 148 K C 0.784 177.427 176.600 0.071 0.000 1.024 148 K CA 0.449 56.772 56.287 0.059 0.000 1.077 148 K CB 0.893 33.417 32.500 0.041 0.000 0.833 148 K HN 0.107 nan 8.250 nan 0.000 0.517 149 G N 1.065 109.926 108.800 0.102 0.000 2.553 149 G HA2 0.165 4.128 3.960 0.005 0.000 0.278 149 G HA3 0.165 4.128 3.960 0.005 0.000 0.278 149 G C -0.581 174.365 174.900 0.076 0.000 1.349 149 G CA -0.443 44.722 45.100 0.108 0.000 1.037 149 G HN 0.124 nan 8.290 nan 0.000 0.508 150 R N -1.134 119.409 120.500 0.072 0.000 2.596 150 R HA 0.381 4.724 4.340 0.005 0.000 0.267 150 R C 0.115 176.451 176.300 0.059 0.000 1.026 150 R CA -0.618 55.518 56.100 0.060 0.000 1.087 150 R CB 0.827 31.160 30.300 0.056 0.000 1.132 150 R HN 0.503 nan 8.270 nan 0.000 0.531 151 Q N 0.823 120.662 119.800 0.064 0.000 2.315 151 Q HA -0.010 4.333 4.340 0.005 0.000 0.289 151 Q C -0.764 175.286 176.000 0.084 0.000 1.044 151 Q CA 0.709 56.558 55.803 0.076 0.000 0.920 151 Q CB 0.799 29.584 28.738 0.078 0.000 1.214 151 Q HN 0.503 nan 8.270 nan 0.000 0.392 152 S N 2.304 118.067 115.700 0.105 0.000 2.564 152 S HA 0.078 4.551 4.470 0.005 0.000 0.278 152 S C 0.720 175.434 174.600 0.189 0.000 1.333 152 S CA -0.076 58.191 58.200 0.112 0.000 1.048 152 S CB 0.723 63.967 63.200 0.073 0.000 0.900 152 S HN 0.813 nan 8.310 nan 0.000 0.505 153 T N 4.704 119.344 114.554 0.143 0.000 2.978 153 T HA 0.115 4.469 4.350 0.005 0.000 0.262 153 T C 0.519 175.371 174.700 0.253 0.000 1.063 153 T CA 0.792 62.985 62.100 0.154 0.000 1.140 153 T CB 0.044 68.962 68.868 0.084 0.000 0.886 153 T HN 0.442 nan 8.240 nan 0.000 0.470 154 R N 1.191 121.797 120.500 0.177 0.000 2.604 154 R HA 0.481 4.824 4.340 0.005 0.000 0.287 154 R C -0.725 175.484 176.300 -0.152 0.000 0.970 154 R CA -1.179 54.980 56.100 0.099 0.000 0.946 154 R CB 0.608 30.915 30.300 0.011 0.000 1.127 154 R HN 0.126 nan 8.270 nan 0.000 0.473 155 L N 2.018 122.968 121.223 -0.456 0.000 2.410 155 L HA 0.201 4.544 4.340 0.005 0.000 0.273 155 L C -0.261 176.357 176.870 -0.420 0.000 1.144 155 L CA 0.842 55.139 54.840 -0.904 0.000 0.863 155 L CB 0.141 41.685 42.059 -0.857 0.000 1.140 155 L HN 0.437 nan 8.230 nan 0.000 0.463 156 K N 5.950 126.134 120.400 -0.359 0.000 2.295 156 K HA 0.736 5.059 4.320 0.005 0.000 0.239 156 K C -0.827 175.675 176.600 -0.164 0.000 0.991 156 K CA -0.789 55.377 56.287 -0.202 0.000 0.845 156 K CB 2.071 34.484 32.500 -0.145 0.000 1.197 156 K HN 0.738 nan 8.250 nan 0.000 0.441 157 M N 0.661 120.196 119.600 -0.108 0.000 2.572 157 M HA 0.603 5.086 4.480 0.005 0.000 0.299 157 M C -1.564 174.713 176.300 -0.039 0.000 1.205 157 M CA -1.021 54.239 55.300 -0.067 0.000 0.876 157 M CB 2.048 34.609 32.600 -0.065 0.000 1.728 157 M HN 0.446 nan 8.290 nan 0.000 0.458 158 L N 1.783 122.996 121.223 -0.018 0.000 2.470 158 L HA 0.498 4.841 4.340 0.005 0.000 0.268 158 L C -1.141 175.723 176.870 -0.010 0.000 0.964 158 L CA -0.296 54.540 54.840 -0.007 0.000 0.839 158 L CB 2.644 44.707 42.059 0.006 0.000 1.276 158 L HN 0.939 nan 8.230 nan 0.000 0.403 159 E N 3.553 123.749 120.200 -0.007 0.000 2.299 159 E HA 0.272 4.625 4.350 0.005 0.000 0.272 159 E C -0.667 175.921 176.600 -0.020 0.000 1.043 159 E CA -0.193 56.197 56.400 -0.018 0.000 0.895 159 E CB 1.429 31.131 29.700 0.002 0.000 1.011 159 E HN 0.371 nan 8.360 nan 0.000 0.432 160 V N 1.747 121.627 119.914 -0.057 0.000 2.407 160 V HA 0.421 4.544 4.120 0.005 0.000 0.291 160 V C -2.587 173.461 176.094 -0.077 0.000 1.018 160 V CA -3.171 59.107 62.300 -0.036 0.000 0.842 160 V CB 1.148 32.965 31.823 -0.010 0.000 0.996 160 V HN 0.433 nan 8.190 nan 0.000 0.426 161 P HA 0.133 nan 4.420 nan 0.000 0.266 161 P C -0.770 176.516 177.300 -0.023 0.000 1.195 161 P CA 0.369 63.472 63.100 0.004 0.000 0.768 161 P CB 0.084 31.815 31.700 0.051 0.000 0.838 162 Y N 1.080 121.393 120.300 0.022 0.000 2.511 162 Y HA 0.161 4.714 4.550 0.005 0.000 0.332 162 Y C 0.869 176.740 175.900 -0.048 0.000 1.177 162 Y CA 0.509 58.606 58.100 -0.004 0.000 1.422 162 Y CB 0.319 38.743 38.460 -0.061 0.000 1.271 162 Y HN 0.064 nan 8.280 nan 0.000 0.550 163 V N 3.821 123.778 119.914 0.071 0.000 2.417 163 V HA 0.095 4.218 4.120 0.005 0.000 0.291 163 V C -0.328 175.707 176.094 -0.097 0.000 1.024 163 V CA -1.292 60.930 62.300 -0.130 0.000 0.861 163 V CB 1.604 33.134 31.823 -0.489 0.000 0.985 163 V HN 0.759 nan 8.190 nan 0.000 0.436 164 D N 3.285 123.627 120.400 -0.097 0.000 2.571 164 D HA -0.085 4.559 4.640 0.005 0.000 0.231 164 D C 1.327 177.577 176.300 -0.084 0.000 1.133 164 D CA 0.568 54.524 54.000 -0.073 0.000 0.862 164 D CB 0.670 41.437 40.800 -0.055 0.000 1.179 164 D HN 0.556 nan 8.370 nan 0.000 0.474 165 R N 3.258 123.728 120.500 -0.051 0.000 2.115 165 R HA -0.112 4.231 4.340 0.005 0.000 0.226 165 R C 1.375 177.662 176.300 -0.022 0.000 1.100 165 R CA 1.133 57.214 56.100 -0.032 0.000 0.980 165 R CB -0.029 30.260 30.300 -0.019 0.000 0.875 165 R HN 0.581 nan 8.270 nan 0.000 0.445 166 N N -0.126 118.562 118.700 -0.020 0.000 2.106 166 N HA -0.156 4.587 4.740 0.005 0.000 0.188 166 N C 1.717 177.230 175.510 0.005 0.000 1.029 166 N CA 1.423 54.471 53.050 -0.004 0.000 0.848 166 N CB -0.213 38.271 38.487 -0.004 0.000 1.007 166 N HN 0.146 nan 8.380 nan 0.000 0.423 167 S N 1.030 116.724 115.700 -0.010 0.000 2.402 167 S HA -0.162 4.311 4.470 0.005 0.000 0.233 167 S C 2.492 177.110 174.600 0.030 0.000 1.030 167 S CA 1.507 59.713 58.200 0.010 0.000 1.003 167 S CB -0.369 62.820 63.200 -0.018 0.000 0.813 167 S HN 0.605 nan 8.310 nan 0.000 0.477 168 c N 0.270 118.840 118.600 -0.051 0.000 2.512 168 c HA 0.370 4.943 4.570 0.005 0.000 0.276 168 c C 2.324 176.459 174.090 0.074 0.000 1.368 168 c CA 0.035 56.352 56.329 -0.020 0.000 1.755 168 c CB -1.031 41.360 42.510 -0.199 0.000 2.008 168 c HN 0.502 nan 8.230 nan 0.000 0.511 169 K N 1.130 121.561 120.400 0.051 0.000 2.057 169 K HA -0.030 4.293 4.320 0.005 0.000 0.207 169 K C 2.025 178.672 176.600 0.078 0.000 1.049 169 K CA 1.586 57.915 56.287 0.070 0.000 0.931 169 K CB -0.300 32.230 32.500 0.049 0.000 0.714 169 K HN 0.556 nan 8.250 nan 0.000 0.440 170 L N 0.919 122.185 121.223 0.071 0.000 2.083 170 L HA -0.193 4.151 4.340 0.005 0.000 0.209 170 L C 2.547 179.467 176.870 0.084 0.000 1.083 170 L CA 1.481 56.361 54.840 0.067 0.000 0.752 170 L CB -0.546 41.550 42.059 0.061 0.000 0.899 170 L HN 0.274 nan 8.230 nan 0.000 0.433 171 S N -2.162 113.617 115.700 0.130 0.000 2.489 171 S HA -0.042 4.431 4.470 0.005 0.000 0.228 171 S C 1.105 175.779 174.600 0.122 0.000 0.995 171 S CA 0.111 58.393 58.200 0.138 0.000 0.934 171 S CB -0.096 63.257 63.200 0.255 0.000 0.771 171 S HN 0.259 nan 8.310 nan 0.000 0.522 172 S N 0.452 116.238 115.700 0.143 0.000 2.508 172 S HA 0.478 4.952 4.470 0.005 0.000 0.284 172 S C 0.761 175.438 174.600 0.127 0.000 1.192 172 S CA -0.670 57.645 58.200 0.192 0.000 1.070 172 S CB 1.275 64.632 63.200 0.262 0.000 1.004 172 S HN 0.349 nan 8.310 nan 0.000 0.493 173 S N 3.349 119.113 115.700 0.107 0.000 2.527 173 S HA 0.246 4.719 4.470 0.005 0.000 0.222 173 S C -0.328 174.016 174.600 -0.427 0.000 0.985 173 S CA 0.317 58.406 58.200 -0.184 0.000 0.921 173 S CB -0.217 62.787 63.200 -0.326 0.000 0.772 173 S HN 0.655 nan 8.310 nan 0.000 0.529 174 F N 0.497 120.499 119.950 0.087 0.000 2.598 174 F HA 0.488 5.016 4.527 0.000 0.000 0.327 174 F C 0.065 175.928 175.800 0.104 0.000 1.057 174 F CA -1.569 56.450 58.000 0.032 0.000 0.957 174 F CB 0.597 39.520 39.000 -0.129 0.000 1.278 174 F HN -0.157 nan 8.300 nan 0.000 0.484 175 I N 3.851 124.571 120.570 0.250 0.000 2.587 175 I HA -0.003 4.170 4.170 0.005 0.000 0.284 175 I C 0.070 176.328 176.117 0.236 0.000 1.134 175 I CA -0.118 61.291 61.300 0.182 0.000 1.410 175 I CB -0.327 37.743 38.000 0.118 0.000 1.392 175 I HN 0.246 nan 8.210 nan 0.000 0.545 176 I N 6.777 127.472 120.570 0.207 0.000 2.322 176 I HA 0.074 4.247 4.170 0.005 0.000 0.292 176 I C 1.170 177.360 176.117 0.121 0.000 1.060 176 I CA -0.173 61.243 61.300 0.193 0.000 1.309 176 I CB 0.139 38.220 38.000 0.135 0.000 1.415 176 I HN 0.586 nan 8.210 nan 0.000 0.492 177 T N 3.587 118.209 114.554 0.113 0.000 2.816 177 T HA 0.132 4.485 4.350 0.005 0.000 0.282 177 T C 1.370 176.078 174.700 0.013 0.000 0.993 177 T CA -0.607 61.521 62.100 0.046 0.000 0.994 177 T CB 1.034 69.906 68.868 0.008 0.000 1.025 177 T HN 0.600 nan 8.240 nan 0.000 0.529 178 Q N 1.261 121.043 119.800 -0.031 0.000 2.248 178 Q HA -0.199 4.145 4.340 0.005 0.000 0.208 178 Q C 1.005 176.951 176.000 -0.089 0.000 0.984 178 Q CA 1.528 57.295 55.803 -0.060 0.000 0.875 178 Q CB -0.717 27.970 28.738 -0.086 0.000 0.910 178 Q HN 0.695 nan 8.270 nan 0.000 0.433 179 N N 0.160 118.780 118.700 -0.133 0.000 2.383 179 N HA 0.178 4.921 4.740 0.005 0.000 0.192 179 N C 0.122 175.675 175.510 0.071 0.000 1.141 179 N CA 0.346 53.331 53.050 -0.109 0.000 0.851 179 N CB 0.249 38.595 38.487 -0.235 0.000 0.976 179 N HN 0.367 nan 8.380 nan 0.000 0.465 180 M N 0.149 119.797 119.600 0.079 0.000 2.602 180 M HA 0.466 4.949 4.480 0.005 0.000 0.312 180 M C -0.841 175.556 176.300 0.161 0.000 1.181 180 M CA -1.061 54.296 55.300 0.095 0.000 0.910 180 M CB 2.247 34.897 32.600 0.083 0.000 1.723 180 M HN -0.070 nan 8.290 nan 0.000 0.459 181 F N -0.996 118.958 119.950 0.007 0.000 2.629 181 F HA 0.875 5.406 4.527 0.006 0.000 0.316 181 F C -1.442 174.351 175.800 -0.012 0.000 1.081 181 F CA -1.232 56.758 58.000 -0.016 0.000 0.954 181 F CB 0.925 39.916 39.000 -0.016 0.000 1.337 181 F HN 0.505 nan 8.300 nan 0.000 0.474 182 c N 2.086 120.729 118.600 0.071 0.000 2.391 182 c HA 0.992 5.565 4.570 0.005 0.000 0.339 182 c C 0.154 174.272 174.090 0.047 0.000 1.205 182 c CA -0.185 56.116 56.329 -0.046 0.000 1.937 182 c CB 0.364 42.788 42.510 -0.145 0.000 2.341 182 c HN 1.120 nan 8.230 nan 0.000 0.516 183 A N 1.676 124.528 122.820 0.055 0.000 2.606 183 A HA 1.000 5.323 4.320 0.005 0.000 0.293 183 A C -0.105 177.583 177.584 0.172 0.000 1.082 183 A CA 0.365 52.424 52.037 0.036 0.000 0.685 183 A CB 1.140 20.030 19.000 -0.183 0.000 1.284 183 A HN 2.422 nan 8.150 nan 0.000 0.408 184 G N -0.375 108.514 108.800 0.148 0.000 2.358 184 G HA2 0.283 4.246 3.960 0.005 0.000 0.198 184 G HA3 0.283 4.246 3.960 0.005 0.000 0.198 184 G C 1.142 176.190 174.900 0.247 0.000 1.220 184 G CA 0.838 46.051 45.100 0.189 0.000 1.187 184 G HN 2.332 nan 8.290 nan 0.000 0.544 185 T N -0.540 113.977 114.554 -0.060 0.000 2.873 185 T HA -0.300 4.053 4.350 0.005 0.000 0.258 185 T C 1.280 175.966 174.700 -0.023 0.000 1.024 185 T CA 2.508 64.582 62.100 -0.044 0.000 1.165 185 T CB -0.476 68.378 68.868 -0.023 0.000 0.827 185 T HN 0.783 nan 8.240 nan 0.000 0.495 186 K N 1.686 122.083 120.400 -0.005 0.000 2.489 186 K HA -0.028 4.295 4.320 0.005 0.000 0.278 186 K C 0.238 176.842 176.600 0.006 0.000 1.000 186 K CA 0.035 56.326 56.287 0.007 0.000 1.012 186 K CB 0.281 32.792 32.500 0.019 0.000 0.903 186 K HN 0.316 nan 8.250 nan 0.000 0.485 187 Q N 3.979 123.787 119.800 0.014 0.000 3.181 187 Q HA 0.080 4.423 4.340 0.005 0.000 0.293 187 Q C -0.940 175.075 176.000 0.026 0.000 1.406 187 Q CA 0.501 56.317 55.803 0.022 0.000 1.026 187 Q CB 0.164 28.924 28.738 0.037 0.000 1.630 187 Q HN 0.501 nan 8.270 nan 0.000 0.553 188 E N 0.815 121.026 120.200 0.020 0.000 2.308 188 E HA 0.485 4.838 4.350 0.005 0.000 0.275 188 E C -1.331 175.284 176.600 0.025 0.000 0.890 188 E CA -0.542 55.869 56.400 0.019 0.000 0.754 188 E CB 1.913 31.625 29.700 0.021 0.000 1.207 188 E HN 0.072 nan 8.360 nan 0.000 0.426 189 D N 0.277 120.691 120.400 0.023 0.000 2.798 189 D HA 0.351 4.994 4.640 0.005 0.000 0.265 189 D C -1.407 174.910 176.300 0.028 0.000 1.223 189 D CA -0.339 53.683 54.000 0.036 0.000 0.743 189 D CB 1.497 42.306 40.800 0.014 0.000 1.276 189 D HN 0.468 nan 8.370 nan 0.000 0.421 190 A N 0.200 123.047 122.820 0.046 0.000 2.310 190 A HA 0.661 4.984 4.320 0.005 0.000 0.260 190 A C 0.224 177.798 177.584 -0.016 0.000 1.112 190 A CA 0.010 52.058 52.037 0.019 0.000 0.804 190 A CB 0.527 19.541 19.000 0.024 0.000 1.081 190 A HN 0.684 nan 8.150 nan 0.000 0.499 191 c N -1.634 116.958 118.600 -0.013 0.000 3.316 191 c HA 0.517 5.090 4.570 0.005 0.000 0.360 191 c C -0.208 173.891 174.090 0.015 0.000 1.560 191 c CA -0.499 55.827 56.329 -0.005 0.000 1.229 191 c CB 0.912 43.423 42.510 0.002 0.000 1.823 191 c HN 1.024 nan 8.230 nan 0.000 0.440 192 Q N 0.412 120.232 119.800 0.032 0.000 2.315 192 Q HA 0.377 4.720 4.340 0.005 0.000 0.289 192 Q C 1.149 177.192 176.000 0.071 0.000 1.044 192 Q CA 1.887 57.727 55.803 0.062 0.000 0.920 192 Q CB 0.352 29.129 28.738 0.065 0.000 1.214 192 Q HN 1.582 nan 8.270 nan 0.000 0.392 193 G N 3.645 112.499 108.800 0.091 0.000 2.258 193 G HA2 -0.238 3.726 3.960 0.005 0.000 0.233 193 G HA3 -0.238 3.726 3.960 0.005 0.000 0.233 193 G C 0.434 175.374 174.900 0.067 0.000 1.006 193 G CA 0.279 45.430 45.100 0.085 0.000 0.620 193 G HN 0.759 nan 8.290 nan 0.000 0.511 194 D N 1.189 121.623 120.400 0.057 0.000 2.323 194 D HA 0.164 4.807 4.640 0.005 0.000 0.209 194 D C 1.390 177.715 176.300 0.040 0.000 0.973 194 D CA 0.804 54.833 54.000 0.047 0.000 0.874 194 D CB -0.012 40.808 40.800 0.033 0.000 0.930 194 D HN 0.381 nan 8.370 nan 0.000 0.521 195 S N -0.390 115.343 115.700 0.054 0.000 2.573 195 S HA 0.235 4.708 4.470 0.005 0.000 0.297 195 S C 1.576 176.165 174.600 -0.019 0.000 1.280 195 S CA 0.887 59.133 58.200 0.077 0.000 1.061 195 S CB 0.752 64.091 63.200 0.232 0.000 0.812 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.208 110.995 108.800 -0.021 0.000 2.225 196 G HA2 -0.195 3.768 3.960 0.005 0.000 0.254 196 G HA3 -0.195 3.768 3.960 0.005 0.000 0.254 196 G C 0.430 175.343 174.900 0.022 0.000 0.988 196 G CA 0.035 45.101 45.100 -0.056 0.000 0.625 196 G HN 1.127 nan 8.290 nan 0.000 0.527 197 G N 0.458 109.292 108.800 0.057 0.000 2.588 197 G HA2 0.628 4.591 3.960 0.005 0.000 0.281 197 G HA3 0.628 4.591 3.960 0.005 0.000 0.281 197 G C -2.255 172.746 174.900 0.169 0.000 1.236 197 G CA -0.526 44.638 45.100 0.106 0.000 0.969 197 G HN 0.266 nan 8.290 nan 0.000 0.504 198 P HA 0.119 nan 4.420 nan 0.000 0.276 198 P C -0.806 176.651 177.300 0.263 0.000 1.230 198 P CA 0.043 63.280 63.100 0.229 0.000 0.776 198 P CB 0.843 32.706 31.700 0.272 0.000 0.888 199 H N 3.551 122.725 119.070 0.174 0.000 2.551 199 H HA 0.448 5.007 4.556 0.006 0.000 0.321 199 H C -1.071 174.312 175.328 0.090 0.000 1.028 199 H CA -0.680 55.432 56.048 0.106 0.000 1.215 199 H CB 1.167 30.957 29.762 0.046 0.000 1.414 199 H HN 0.194 nan 8.280 nan 0.000 0.480 200 V N 2.714 122.553 119.914 -0.125 0.000 2.914 200 V HA 0.626 4.749 4.120 0.005 0.000 0.314 200 V C -0.262 175.812 176.094 -0.034 0.000 1.084 200 V CA -0.790 61.495 62.300 -0.024 0.000 0.963 200 V CB 1.862 33.620 31.823 -0.109 0.000 1.025 200 V HN 0.733 nan 8.190 nan 0.000 0.432 201 T N 3.186 117.803 114.554 0.105 0.000 2.792 201 T HA 0.519 4.872 4.350 0.005 0.000 0.280 201 T C -0.291 174.484 174.700 0.126 0.000 0.990 201 T CA -0.439 61.731 62.100 0.118 0.000 0.960 201 T CB 1.353 70.321 68.868 0.166 0.000 0.939 201 T HN 0.925 nan 8.240 nan 0.000 0.439 202 R N 2.716 123.211 120.500 -0.008 0.000 2.340 202 R HA 0.508 4.851 4.340 0.005 0.000 0.300 202 R C -1.449 174.881 176.300 0.050 0.000 1.069 202 R CA -0.401 55.538 56.100 -0.268 0.000 0.984 202 R CB 0.359 30.374 30.300 -0.475 0.000 1.003 202 R HN 0.571 nan 8.270 nan 0.000 0.459 203 F N 4.528 124.474 119.950 -0.006 0.000 2.579 203 F HA 0.261 4.791 4.527 0.005 0.000 0.325 203 F C -0.574 175.288 175.800 0.103 0.000 1.162 203 F CA -0.726 57.327 58.000 0.088 0.000 0.946 203 F CB 1.159 40.278 39.000 0.198 0.000 1.211 203 F HN 0.702 nan 8.300 nan 0.000 0.447 204 K N 5.753 125.842 120.400 -0.519 0.000 3.278 204 K HA -0.258 4.065 4.320 0.005 0.000 0.270 204 K C -0.306 176.217 176.600 -0.128 0.000 0.955 204 K CA 1.173 57.258 56.287 -0.336 0.000 0.723 204 K CB -1.044 31.244 32.500 -0.354 0.000 1.382 204 K HN 0.880 nan 8.250 nan 0.000 0.461 205 D N -2.274 118.037 120.400 -0.149 0.000 3.079 205 D HA -0.135 4.508 4.640 0.005 0.000 0.214 205 D C -0.415 175.844 176.300 -0.068 0.000 1.145 205 D CA 1.935 55.878 54.000 -0.095 0.000 0.958 205 D CB -0.944 39.850 40.800 -0.010 0.000 1.117 205 D HN 0.466 nan 8.370 nan 0.000 0.416 206 T N 0.406 114.896 114.554 -0.107 0.000 2.807 206 T HA 0.489 4.842 4.350 0.005 0.000 0.279 206 T C -0.322 174.201 174.700 -0.295 0.000 0.993 206 T CA -0.435 61.593 62.100 -0.120 0.000 0.970 206 T CB 1.212 70.019 68.868 -0.101 0.000 0.950 206 T HN -0.104 nan 8.240 nan 0.000 0.441 207 Y N 2.075 122.183 120.300 -0.321 0.000 2.335 207 Y HA 0.558 5.111 4.550 0.005 0.000 0.339 207 Y C -0.298 175.238 175.900 -0.605 0.000 0.987 207 Y CA -1.125 56.751 58.100 -0.375 0.000 1.140 207 Y CB 0.619 38.717 38.460 -0.604 0.000 1.173 207 Y HN 0.543 nan 8.280 nan 0.000 0.486 208 F N 1.894 121.811 119.950 -0.054 0.000 2.443 208 F HA 0.447 4.977 4.527 0.005 0.000 0.335 208 F C 0.020 175.792 175.800 -0.048 0.000 1.104 208 F CA -1.271 56.710 58.000 -0.031 0.000 1.013 208 F CB 1.340 40.391 39.000 0.084 0.000 1.136 208 F HN 0.159 nan 8.300 nan 0.000 0.470 209 V N 3.313 123.296 119.914 0.114 0.000 2.479 209 V HA 0.179 4.302 4.120 0.005 0.000 0.281 209 V C 0.541 176.756 176.094 0.202 0.000 1.031 209 V CA 0.768 63.134 62.300 0.110 0.000 1.038 209 V CB 0.714 32.586 31.823 0.082 0.000 0.981 209 V HN 1.027 nan 8.190 nan 0.000 0.478 210 T N 2.644 117.357 114.554 0.264 0.000 2.954 210 T HA 0.472 4.825 4.350 0.005 0.000 0.252 210 T C 0.582 175.491 174.700 0.349 0.000 0.983 210 T CA 0.384 62.645 62.100 0.268 0.000 0.941 210 T CB 0.546 69.590 68.868 0.293 0.000 1.141 210 T HN 1.098 nan 8.240 nan 0.000 0.500 211 G N 0.643 109.706 108.800 0.439 0.000 2.692 211 G HA2 0.671 4.634 3.960 0.005 0.000 0.291 211 G HA3 0.671 4.634 3.960 0.005 0.000 0.291 211 G C -1.833 173.282 174.900 0.357 0.000 1.423 211 G CA -1.010 44.356 45.100 0.443 0.000 0.843 211 G HN 0.331 nan 8.290 nan 0.000 0.486 212 I N 0.919 121.660 120.570 0.285 0.000 2.406 212 I HA 0.267 4.441 4.170 0.005 0.000 0.290 212 I C 0.178 176.393 176.117 0.164 0.000 0.999 212 I CA -1.074 60.351 61.300 0.208 0.000 1.124 212 I CB 2.137 40.209 38.000 0.120 0.000 1.289 212 I HN 0.115 nan 8.210 nan 0.000 0.441 213 V N 5.353 125.352 119.914 0.142 0.000 2.509 213 V HA -0.055 4.068 4.120 0.005 0.000 0.297 213 V C 0.890 176.932 176.094 -0.086 0.000 1.014 213 V CA 0.768 62.995 62.300 -0.122 0.000 1.127 213 V CB 0.713 32.517 31.823 -0.031 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 5.036 120.600 115.700 -0.227 0.000 3.142 214 S HA 0.361 4.834 4.470 0.005 0.000 0.223 214 S C -0.067 174.610 174.600 0.128 0.000 0.939 214 S CA 0.075 58.322 58.200 0.079 0.000 0.826 214 S CB 0.531 63.792 63.200 0.102 0.000 0.823 214 S HN 0.890 nan 8.310 nan 0.000 0.612 215 W N -0.271 120.869 121.300 -0.268 0.000 2.937 215 W HA 0.621 5.289 4.660 0.013 0.000 0.360 215 W C -0.753 175.593 176.519 -0.288 0.000 1.215 215 W CA -0.619 56.533 57.345 -0.321 0.000 1.183 215 W CB 0.338 29.490 29.460 -0.513 0.000 1.458 215 W HN 0.500 nan 8.180 nan 0.000 0.574 216 G N 0.380 109.189 108.800 0.016 0.000 2.646 216 G HA2 0.476 4.439 3.960 0.005 0.000 0.291 216 G HA3 0.476 4.439 3.960 0.005 0.000 0.291 216 G C -1.757 173.229 174.900 0.144 0.000 1.445 216 G CA -0.851 44.209 45.100 -0.066 0.000 0.814 216 G HN 0.477 nan 8.290 nan 0.000 0.495 220 c N -0.639 117.966 118.600 0.009 0.000 2.608 220 c HA 0.759 5.332 4.570 0.005 0.000 0.325 220 c C 1.037 175.128 174.090 0.001 0.000 1.147 220 c CA 0.528 56.857 56.329 -0.000 0.000 1.359 220 c CB 0.446 42.961 42.510 0.009 0.000 1.912 220 c HN 2.597 nan 8.230 nan 0.000 0.466 221 A N 1.921 124.734 122.820 -0.012 0.000 2.847 221 A HA -0.234 4.089 4.320 0.005 0.000 0.263 221 A C 1.003 178.569 177.584 -0.029 0.000 1.391 221 A CA 1.785 53.814 52.037 -0.014 0.000 0.866 221 A CB -1.532 17.476 19.000 0.012 0.000 1.057 221 A HN 0.958 nan 8.150 nan 0.000 0.673 222 R N -0.928 119.547 120.500 -0.042 0.000 0.642 222 R HA 0.426 4.769 4.340 0.005 0.000 0.048 222 R C 1.985 178.231 176.300 -0.089 0.000 0.504 222 R CA 0.680 56.751 56.100 -0.047 0.000 2.167 222 R CB -0.637 29.645 30.300 -0.030 0.000 0.523 222 R HN 1.324 nan 8.270 nan 0.000 0.801 223 G N 1.248 109.939 108.800 -0.181 0.000 2.405 223 G HA2 -0.307 3.656 3.960 0.005 0.000 0.330 223 G HA3 -0.307 3.656 3.960 0.005 0.000 0.330 223 G C -0.320 174.423 174.900 -0.262 0.000 0.950 223 G CA 1.292 46.277 45.100 -0.193 0.000 0.735 223 G HN 0.137 nan 8.290 nan 0.000 0.516 224 K N -1.206 118.976 120.400 -0.363 0.000 2.469 224 K HA 0.595 4.918 4.320 0.005 0.000 0.254 224 K C -0.972 175.355 176.600 -0.456 0.000 0.939 224 K CA -0.779 55.328 56.287 -0.299 0.000 0.812 224 K CB 1.772 34.209 32.500 -0.105 0.000 1.301 224 K HN 0.118 nan 8.250 nan 0.000 0.433 225 Y N -0.960 119.308 120.300 -0.053 0.000 2.650 225 Y HA 0.524 5.076 4.550 0.004 0.000 0.331 225 Y C 1.152 176.961 175.900 -0.152 0.000 1.082 225 Y CA -0.965 57.094 58.100 -0.067 0.000 1.171 225 Y CB 1.301 39.732 38.460 -0.049 0.000 1.326 225 Y HN 0.690 nan 8.280 nan 0.000 0.513 226 G N 1.360 110.197 108.800 0.062 0.000 2.415 226 G HA2 0.487 4.450 3.960 0.005 0.000 0.269 226 G HA3 0.487 4.450 3.960 0.005 0.000 0.269 226 G C -0.926 173.769 174.900 -0.341 0.000 1.209 226 G CA -0.364 44.636 45.100 -0.167 0.000 0.835 226 G HN 0.326 nan 8.290 nan 0.000 0.534 227 I N 1.586 121.678 120.570 -0.796 0.000 2.378 227 I HA 0.354 4.527 4.170 0.005 0.000 0.291 227 I C -1.038 174.493 176.117 -0.976 0.000 0.992 227 I CA -1.240 59.507 61.300 -0.922 0.000 1.154 227 I CB 1.110 38.151 38.000 -1.598 0.000 1.315 227 I HN 0.354 nan 8.210 nan 0.000 0.448 228 Y N 2.808 122.657 120.300 -0.751 0.000 2.409 228 Y HA 0.354 4.908 4.550 0.006 0.000 0.343 228 Y C 0.833 176.440 175.900 -0.489 0.000 0.973 228 Y CA -0.774 56.900 58.100 -0.711 0.000 1.064 228 Y CB 1.878 39.538 38.460 -1.333 0.000 1.207 228 Y HN 0.441 nan 8.280 nan 0.000 0.452 229 T N 3.306 117.846 114.554 -0.024 0.000 2.888 229 T HA 0.031 4.384 4.350 0.005 0.000 0.301 229 T C 0.049 174.925 174.700 0.294 0.000 1.001 229 T CA -0.357 61.822 62.100 0.132 0.000 1.147 229 T CB 0.145 69.082 68.868 0.115 0.000 0.931 229 T HN 0.389 nan 8.240 nan 0.000 0.541 230 K N 3.716 124.342 120.400 0.378 0.000 2.262 230 K HA 0.208 4.531 4.320 0.005 0.000 0.288 230 K C 0.980 177.784 176.600 0.340 0.000 1.090 230 K CA -0.364 56.178 56.287 0.426 0.000 0.918 230 K CB 0.136 32.795 32.500 0.265 0.000 1.139 230 K HN 0.372 nan 8.250 nan 0.000 0.462 231 V N 3.146 123.257 119.914 0.328 0.000 2.490 231 V HA -0.257 3.866 4.120 0.005 0.000 0.250 231 V C 2.247 178.475 176.094 0.223 0.000 1.061 231 V CA 2.361 64.849 62.300 0.314 0.000 1.064 231 V CB -0.652 31.330 31.823 0.265 0.000 0.670 231 V HN 0.974 nan 8.190 nan 0.000 0.461 232 T N -0.981 113.636 114.554 0.104 0.000 2.849 232 T HA -0.158 4.195 4.350 0.005 0.000 0.270 232 T C 1.805 176.487 174.700 -0.030 0.000 1.066 232 T CA 1.359 63.476 62.100 0.027 0.000 1.130 232 T CB -0.461 68.377 68.868 -0.050 0.000 0.864 232 T HN 0.485 nan 8.240 nan 0.000 0.481 233 A N 0.256 123.004 122.820 -0.121 0.000 2.168 233 A HA 0.335 4.658 4.320 0.005 0.000 0.215 233 A C 1.234 178.448 177.584 -0.617 0.000 1.152 233 A CA 0.403 52.191 52.037 -0.416 0.000 0.716 233 A CB -0.634 17.984 19.000 -0.637 0.000 0.794 233 A HN 0.576 nan 8.150 nan 0.000 0.465 234 F N -1.759 118.258 119.950 0.111 0.000 2.791 234 F HA 0.292 4.822 4.527 0.005 0.000 0.316 234 F C 1.113 177.075 175.800 0.271 0.000 1.134 234 F CA -0.598 57.525 58.000 0.205 0.000 1.222 234 F CB 0.440 39.538 39.000 0.162 0.000 1.034 234 F HN -0.012 nan 8.300 nan 0.000 0.516 235 L N 0.293 121.687 121.223 0.285 0.000 2.083 235 L HA -0.132 4.211 4.340 0.005 0.000 0.209 235 L C 2.246 179.248 176.870 0.220 0.000 1.083 235 L CA 1.715 56.693 54.840 0.231 0.000 0.752 235 L CB -0.718 41.427 42.059 0.144 0.000 0.899 235 L HN -0.021 nan 8.230 nan 0.000 0.433 236 K N -1.952 118.578 120.400 0.218 0.000 2.062 236 K HA -0.202 4.121 4.320 0.005 0.000 0.205 236 K C 1.910 178.651 176.600 0.236 0.000 1.051 236 K CA 1.119 57.517 56.287 0.184 0.000 0.941 236 K CB -0.676 31.916 32.500 0.154 0.000 0.719 236 K HN 0.324 nan 8.250 nan 0.000 0.440 237 W N 0.949 122.359 121.300 0.183 0.000 2.338 237 W HA -0.149 4.514 4.660 0.006 0.000 0.304 237 W C 1.448 178.052 176.519 0.141 0.000 1.212 237 W CA 1.536 59.003 57.345 0.203 0.000 1.264 237 W CB -0.125 29.570 29.460 0.392 0.000 1.142 237 W HN -0.019 nan 8.180 nan 0.000 0.512 238 I N 0.422 121.244 120.570 0.420 0.000 2.142 238 I HA -0.340 3.833 4.170 0.005 0.000 0.240 238 I C 2.165 178.248 176.117 -0.056 0.000 1.078 238 I CA 1.876 63.288 61.300 0.186 0.000 1.343 238 I CB -0.735 37.426 38.000 0.268 0.000 1.046 238 I HN -0.128 nan 8.210 nan 0.000 0.405 239 D N 0.416 120.815 120.400 -0.001 0.000 2.133 239 D HA -0.231 4.412 4.640 0.005 0.000 0.195 239 D C 2.182 178.403 176.300 -0.131 0.000 0.997 239 D CA 1.225 55.189 54.000 -0.060 0.000 0.840 239 D CB -0.322 40.477 40.800 -0.001 0.000 0.947 239 D HN 0.237 nan 8.370 nan 0.000 0.452 240 R N 0.514 120.931 120.500 -0.138 0.000 2.073 240 R HA -0.081 4.262 4.340 0.005 0.000 0.234 240 R C 2.145 178.269 176.300 -0.294 0.000 1.134 240 R CA 1.588 57.574 56.100 -0.189 0.000 0.952 240 R CB -0.073 30.117 30.300 -0.182 0.000 0.850 240 R HN -0.018 nan 8.270 nan 0.000 0.433 241 S N 0.258 115.685 115.700 -0.456 0.000 2.423 241 S HA -0.081 4.392 4.470 0.005 0.000 0.231 241 S C 1.735 176.097 174.600 -0.397 0.000 1.014 241 S CA 1.275 59.182 58.200 -0.487 0.000 0.965 241 S CB -0.028 62.732 63.200 -0.734 0.000 0.785 241 S HN 0.357 nan 8.310 nan 0.000 0.495 242 M N 0.530 119.828 119.600 -0.504 0.000 2.447 242 M HA 0.097 4.580 4.480 0.005 0.000 0.264 242 M C 1.527 177.597 176.300 -0.383 0.000 1.095 242 M CA 0.829 55.599 55.300 -0.883 0.000 1.125 242 M CB -0.044 32.092 32.600 -0.772 0.000 1.389 242 M HN 0.057 nan 8.290 nan 0.000 0.459 243 K N 0.450 120.729 120.400 -0.202 0.000 2.487 243 K HA 0.052 4.375 4.320 0.005 0.000 0.192 243 K C 0.088 176.661 176.600 -0.044 0.000 1.027 243 K CA 0.621 56.856 56.287 -0.085 0.000 1.054 243 K CB 0.107 32.562 32.500 -0.075 0.000 0.824 243 K HN 0.382 nan 8.250 nan 0.000 0.510 244 T N 0.000 114.532 114.554 -0.036 0.000 3.816 244 T HA 0.000 4.353 4.350 0.005 0.000 0.228 244 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 244 T CB 0.000 68.838 68.868 -0.051 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658