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 2pjj_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKPTDRGQQY KDGKFTQPFS LVNQPDAVGA PINAGDFAEQ INHIRNSSPR DATA SEQUENCE LYGNQSNVYN AVQEWLRAGG DTRNMRQFGI DAWQMEGADN YGNVQFTGYY DATA SEQUENCE TPVIQARHTR QGEFQYPIYR MPPKRGRLSS RAEIYAGALS DKYILAYSNS DATA SEQUENCE LMDNFIMDVQ GSGYIDFGDG SPLNFFSYAG KNGHAYRSIG KVLIDRGEVK DATA SEQUENCE KEDMSMQAIR HWGETHSEAE VRELLEQNPS FVFFKPQSFA PVKGASAVPL DATA SEQUENCE VGRASVASDR SIIPPGTTLL AEVPLLDNNG KFNGQYELRL MVALDVGGAI DATA SEQUENCE KGQHFAIYQG IGPEAGHRAG WYNHYGRVWV LKTAP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.476 174.600 -0.207 0.000 1.055 3 S CA 0.000 58.131 58.200 -0.114 0.000 1.107 3 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 4 K N 3.048 123.297 120.400 -0.252 0.000 3.050 4 K HA 0.407 4.728 4.320 0.001 0.000 0.185 4 K C -3.070 173.441 176.600 -0.149 0.000 1.147 4 K CA -1.183 54.829 56.287 -0.458 0.000 0.916 4 K CB 2.037 33.984 32.500 -0.921 0.000 1.119 4 K HN 0.443 nan 8.250 nan 0.000 0.605 5 P HA 0.035 nan 4.420 nan 0.000 0.272 5 P C 0.316 177.717 177.300 0.168 0.000 1.223 5 P CA 0.153 63.292 63.100 0.066 0.000 0.784 5 P CB 1.196 32.915 31.700 0.030 0.000 0.923 6 T N -4.349 110.294 114.554 0.149 0.000 3.130 6 T HA -0.007 4.344 4.350 0.001 0.000 0.288 6 T C 1.179 175.990 174.700 0.185 0.000 0.936 6 T CA -0.095 62.108 62.100 0.170 0.000 0.897 6 T CB -0.467 68.528 68.868 0.212 0.000 1.178 6 T HN 0.351 nan 8.240 nan 0.000 0.543 7 D N 2.264 122.764 120.400 0.166 0.000 2.203 7 D HA -0.168 4.473 4.640 0.001 0.000 0.199 7 D C 1.503 177.969 176.300 0.276 0.000 0.997 7 D CA 0.932 55.053 54.000 0.202 0.000 0.863 7 D CB 0.095 40.971 40.800 0.127 0.000 0.928 7 D HN 0.470 nan 8.370 nan 0.000 0.458 8 R N -1.455 119.167 120.500 0.204 0.000 2.507 8 R HA 0.271 4.611 4.340 0.001 0.000 0.298 8 R C 1.154 177.449 176.300 -0.009 0.000 0.999 8 R CA 0.470 56.712 56.100 0.236 0.000 1.082 8 R CB 1.024 31.484 30.300 0.268 0.000 1.246 8 R HN 0.209 nan 8.270 nan 0.000 0.553 9 G N 0.584 109.113 108.800 -0.452 0.000 2.201 9 G HA2 -0.254 3.706 3.960 0.001 0.000 0.212 9 G HA3 -0.254 3.706 3.960 0.001 0.000 0.212 9 G C -0.040 174.714 174.900 -0.243 0.000 0.994 9 G CA -0.624 43.867 45.100 -1.015 0.000 0.644 9 G HN 0.285 nan 8.290 nan 0.000 0.508 10 Q N 0.777 120.501 119.800 -0.127 0.000 2.428 10 Q HA 0.591 4.931 4.340 0.001 0.000 0.276 10 Q C 0.514 176.327 176.000 -0.313 0.000 1.059 10 Q CA 0.875 56.523 55.803 -0.257 0.000 0.923 10 Q CB 0.423 28.977 28.738 -0.306 0.000 1.283 10 Q HN 0.608 nan 8.270 nan 0.000 0.447 11 Q N 0.764 120.197 119.800 -0.612 0.000 2.462 11 Q HA 0.386 4.726 4.340 0.001 0.000 0.285 11 Q C -1.237 174.251 176.000 -0.853 0.000 1.035 11 Q CA -0.615 54.900 55.803 -0.482 0.000 0.799 11 Q CB 1.623 30.249 28.738 -0.186 0.000 1.452 11 Q HN 0.708 nan 8.270 nan 0.000 0.404 12 Y N 0.112 120.396 120.300 -0.027 0.000 2.614 12 Y HA 0.197 4.748 4.550 0.001 0.000 0.296 12 Y C 0.339 176.246 175.900 0.012 0.000 0.942 12 Y CA -0.383 57.682 58.100 -0.059 0.000 1.111 12 Y CB 0.663 38.965 38.460 -0.264 0.000 1.182 12 Y HN 0.446 nan 8.280 nan 0.000 0.624 13 K N -1.691 118.784 120.400 0.125 0.000 2.455 13 K HA 0.292 4.612 4.320 0.001 0.000 0.206 13 K C -0.528 176.146 176.600 0.123 0.000 1.027 13 K CA 0.045 56.400 56.287 0.115 0.000 1.113 13 K CB 0.511 33.064 32.500 0.089 0.000 0.850 13 K HN 0.057 nan 8.250 nan 0.000 0.503 14 D N 1.515 122.013 120.400 0.164 0.000 2.479 14 D HA 0.141 4.782 4.640 0.001 0.000 0.218 14 D C 0.679 177.004 176.300 0.042 0.000 1.177 14 D CA 0.502 54.603 54.000 0.168 0.000 0.830 14 D CB 1.105 42.091 40.800 0.310 0.000 1.014 14 D HN 0.451 nan 8.370 nan 0.000 0.503 15 G N 1.558 110.404 108.800 0.078 0.000 2.741 15 G HA2 -0.257 3.704 3.960 0.001 0.000 0.222 15 G HA3 -0.257 3.704 3.960 0.001 0.000 0.222 15 G C -0.360 174.522 174.900 -0.030 0.000 1.364 15 G CA -0.659 44.433 45.100 -0.013 0.000 0.866 15 G HN 0.241 nan 8.290 nan 0.000 0.555 16 K N -0.577 119.703 120.400 -0.199 0.000 2.182 16 K HA 0.677 4.998 4.320 0.001 0.000 0.262 16 K C -0.674 175.646 176.600 -0.466 0.000 0.957 16 K CA -0.732 55.338 56.287 -0.362 0.000 0.842 16 K CB 0.555 32.863 32.500 -0.321 0.000 1.099 16 K HN 0.298 nan 8.250 nan 0.000 0.438 17 F N 0.923 120.744 119.950 -0.214 0.000 2.397 17 F HA 0.198 4.726 4.527 0.001 0.000 0.331 17 F C 1.529 177.255 175.800 -0.122 0.000 1.090 17 F CA -0.507 57.416 58.000 -0.128 0.000 1.065 17 F CB 1.972 40.903 39.000 -0.117 0.000 1.184 17 F HN 0.650 nan 8.300 nan 0.000 0.499 18 T N -1.957 112.646 114.554 0.083 0.000 3.044 18 T HA 0.256 4.607 4.350 0.001 0.000 0.260 18 T C -0.215 174.521 174.700 0.060 0.000 1.019 18 T CA -0.182 61.939 62.100 0.036 0.000 0.921 18 T CB -0.338 68.535 68.868 0.009 0.000 1.053 18 T HN 0.672 nan 8.240 nan 0.000 0.533 19 Q N -0.865 118.997 119.800 0.103 0.000 2.472 19 Q HA 0.452 4.793 4.340 0.001 0.000 0.281 19 Q C -2.878 173.138 176.000 0.027 0.000 0.997 19 Q CA -2.198 53.654 55.803 0.081 0.000 0.828 19 Q CB 1.215 30.032 28.738 0.131 0.000 1.443 19 Q HN -0.216 nan 8.270 nan 0.000 0.390 20 P HA -0.169 nan 4.420 nan 0.000 0.219 20 P C -0.735 176.183 177.300 -0.637 0.000 1.158 20 P CA 1.657 64.544 63.100 -0.355 0.000 0.895 20 P CB 0.078 31.663 31.700 -0.193 0.000 0.792 21 F N -2.311 117.694 119.950 0.092 0.000 2.547 21 F HA 0.431 4.958 4.527 0.001 0.000 0.316 21 F C -0.010 176.021 175.800 0.384 0.000 1.121 21 F CA -0.675 57.449 58.000 0.206 0.000 0.911 21 F CB 1.716 40.848 39.000 0.219 0.000 1.179 21 F HN -0.451 nan 8.300 nan 0.000 0.443 22 S N 3.545 119.559 115.700 0.524 0.000 2.605 22 S HA 0.441 4.911 4.470 0.001 0.000 0.308 22 S C -0.712 173.994 174.600 0.176 0.000 1.113 22 S CA -0.640 57.804 58.200 0.407 0.000 1.049 22 S CB 1.415 64.884 63.200 0.448 0.000 1.001 22 S HN 0.609 nan 8.310 nan 0.000 0.480 23 L N 4.866 125.946 121.223 -0.237 0.000 2.455 23 L HA 0.362 4.703 4.340 0.001 0.000 0.272 23 L C -0.366 176.358 176.870 -0.243 0.000 1.174 23 L CA -0.065 54.362 54.840 -0.688 0.000 0.869 23 L CB 0.471 41.913 42.059 -1.028 0.000 1.130 23 L HN 0.560 nan 8.230 nan 0.000 0.474 24 V N 2.340 122.150 119.914 -0.173 0.000 2.769 24 V HA 0.419 4.540 4.120 0.001 0.000 0.312 24 V C 0.725 176.752 176.094 -0.112 0.000 1.061 24 V CA -0.983 61.287 62.300 -0.049 0.000 0.931 24 V CB 1.649 33.539 31.823 0.111 0.000 1.010 24 V HN 0.729 nan 8.190 nan 0.000 0.433 25 N N 1.637 120.285 118.700 -0.086 0.000 2.104 25 N HA -0.099 4.641 4.740 0.001 0.000 0.190 25 N C 0.305 175.745 175.510 -0.117 0.000 1.024 25 N CA 1.587 54.578 53.050 -0.098 0.000 0.853 25 N CB -0.068 38.378 38.487 -0.069 0.000 1.008 25 N HN 0.841 nan 8.380 nan 0.000 0.424 26 Q N -0.336 119.398 119.800 -0.109 0.000 2.281 26 Q HA 0.298 4.639 4.340 0.001 0.000 0.263 26 Q C -2.682 173.203 176.000 -0.192 0.000 0.989 26 Q CA -1.436 54.272 55.803 -0.159 0.000 0.852 26 Q CB 3.161 31.827 28.738 -0.121 0.000 1.337 26 Q HN 0.085 nan 8.270 nan 0.000 0.418 27 P HA -0.070 nan 4.420 nan 0.000 0.266 27 P C -0.526 176.532 177.300 -0.404 0.000 1.195 27 P CA 0.039 62.712 63.100 -0.713 0.000 0.768 27 P CB 0.698 31.334 31.700 -1.772 0.000 0.838 28 D N 2.225 122.611 120.400 -0.024 0.000 2.498 28 D HA 0.366 5.007 4.640 0.001 0.000 0.229 28 D C -0.752 175.583 176.300 0.059 0.000 1.188 28 D CA -0.087 53.971 54.000 0.096 0.000 1.028 28 D CB -1.064 39.891 40.800 0.258 0.000 1.087 28 D HN 0.428 nan 8.370 nan 0.000 0.510 29 A N 2.911 125.659 122.820 -0.120 0.000 2.500 29 A HA 0.419 4.740 4.320 0.001 0.000 0.288 29 A C -1.189 176.358 177.584 -0.061 0.000 1.045 29 A CA -0.755 51.237 52.037 -0.076 0.000 0.830 29 A CB 1.204 20.074 19.000 -0.217 0.000 1.337 29 A HN 0.249 nan 8.150 nan 0.000 0.400 30 V N 3.069 122.983 119.914 -0.000 0.000 2.567 30 V HA 0.793 4.914 4.120 0.001 0.000 0.289 30 V C 0.901 177.007 176.094 0.020 0.000 1.049 30 V CA 1.831 64.136 62.300 0.008 0.000 0.969 30 V CB 1.099 32.935 31.823 0.022 0.000 0.995 30 V HN 2.710 nan 8.190 nan 0.000 0.471 31 G N 4.299 113.112 108.800 0.022 0.000 2.500 31 G HA2 0.394 4.354 3.960 0.001 0.000 0.209 31 G HA3 0.394 4.354 3.960 0.001 0.000 0.209 31 G C -0.370 174.548 174.900 0.029 0.000 1.283 31 G CA -0.101 45.012 45.100 0.022 0.000 0.960 31 G HN 1.960 nan 8.290 nan 0.000 0.528 32 A N -0.170 122.646 122.820 -0.006 0.000 2.423 32 A HA 0.953 5.274 4.320 0.001 0.000 0.304 32 A C -2.668 174.870 177.584 -0.076 0.000 1.104 32 A CA -1.057 50.946 52.037 -0.056 0.000 0.757 32 A CB 1.337 20.251 19.000 -0.145 0.000 1.313 32 A HN 0.708 nan 8.150 nan 0.000 0.423 33 P HA 0.119 nan 4.420 nan 0.000 0.267 33 P C 0.654 177.893 177.300 -0.101 0.000 1.200 33 P CA 0.098 63.138 63.100 -0.100 0.000 0.772 33 P CB 0.287 31.882 31.700 -0.175 0.000 0.855 34 I N -0.337 120.202 120.570 -0.053 0.000 3.883 34 I HA 0.152 4.323 4.170 0.001 0.000 0.326 34 I C 0.454 176.547 176.117 -0.039 0.000 1.283 34 I CA 0.276 61.549 61.300 -0.045 0.000 1.161 34 I CB -0.316 37.670 38.000 -0.023 0.000 1.012 34 I HN 0.123 nan 8.210 nan 0.000 0.421 35 N N 1.714 120.393 118.700 -0.034 0.000 2.541 35 N HA 0.296 5.037 4.740 0.001 0.000 0.297 35 N C 1.014 176.537 175.510 0.021 0.000 1.503 35 N CA 0.204 53.254 53.050 -0.002 0.000 0.919 35 N CB 0.542 39.044 38.487 0.025 0.000 1.305 35 N HN 0.254 nan 8.380 nan 0.000 0.501 36 A N 0.608 123.410 122.820 -0.030 0.000 1.917 36 A HA -0.065 4.256 4.320 0.001 0.000 0.219 36 A C 2.125 179.742 177.584 0.054 0.000 1.182 36 A CA 2.019 54.048 52.037 -0.013 0.000 0.633 36 A CB -1.267 17.674 19.000 -0.099 0.000 0.819 36 A HN 0.467 nan 8.150 nan 0.000 0.448 37 G N -0.507 108.301 108.800 0.014 0.000 2.402 37 G HA2 -0.207 3.753 3.960 0.001 0.000 0.216 37 G HA3 -0.207 3.753 3.960 0.001 0.000 0.216 37 G C 1.149 176.057 174.900 0.014 0.000 1.162 37 G CA 1.152 46.255 45.100 0.005 0.000 0.777 37 G HN 0.487 nan 8.290 nan 0.000 0.539 38 D N -0.020 120.402 120.400 0.037 0.000 2.144 38 D HA -0.073 4.568 4.640 0.001 0.000 0.200 38 D C 1.957 178.285 176.300 0.046 0.000 0.978 38 D CA 0.345 54.367 54.000 0.037 0.000 0.833 38 D CB -0.317 40.514 40.800 0.051 0.000 0.961 38 D HN 0.284 nan 8.370 nan 0.000 0.470 39 F N 2.121 122.046 119.950 -0.042 0.000 2.095 39 F HA -0.170 4.358 4.527 0.001 0.000 0.298 39 F C 2.256 178.013 175.800 -0.071 0.000 1.104 39 F CA 1.571 59.542 58.000 -0.048 0.000 1.232 39 F CB -0.396 38.579 39.000 -0.042 0.000 0.987 39 F HN -0.059 nan 8.300 nan 0.000 0.475 40 A N -0.150 122.611 122.820 -0.099 0.000 1.908 40 A HA -0.273 4.048 4.320 0.001 0.000 0.218 40 A C 2.286 179.718 177.584 -0.253 0.000 1.181 40 A CA 1.933 53.858 52.037 -0.188 0.000 0.627 40 A CB -1.105 17.861 19.000 -0.056 0.000 0.818 40 A HN 0.600 nan 8.150 nan 0.000 0.445 41 E N -0.943 119.144 120.200 -0.188 0.000 2.077 41 E HA -0.282 4.068 4.350 0.001 0.000 0.193 41 E C 2.194 178.641 176.600 -0.254 0.000 0.989 41 E CA 1.470 57.737 56.400 -0.221 0.000 0.800 41 E CB -0.109 29.517 29.700 -0.123 0.000 0.746 41 E HN 0.622 nan 8.360 nan 0.000 0.452 42 Q N 0.608 120.290 119.800 -0.196 0.000 2.050 42 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 42 Q C 2.034 177.865 176.000 -0.281 0.000 0.980 42 Q CA 1.521 57.235 55.803 -0.148 0.000 0.840 42 Q CB -0.195 28.441 28.738 -0.170 0.000 0.898 42 Q HN 0.326 nan 8.270 nan 0.000 0.424 43 I N 1.210 121.466 120.570 -0.523 0.000 2.264 43 I HA -0.257 3.914 4.170 0.001 0.000 0.248 43 I C 2.178 178.106 176.117 -0.314 0.000 1.111 43 I CA 1.458 62.439 61.300 -0.532 0.000 1.382 43 I CB -1.622 35.989 38.000 -0.649 0.000 1.060 43 I HN 0.507 nan 8.210 nan 0.000 0.418 44 N N 0.085 118.591 118.700 -0.322 0.000 2.244 44 N HA -0.214 4.527 4.740 0.001 0.000 0.183 44 N C 1.882 177.224 175.510 -0.281 0.000 1.016 44 N CA 0.895 53.752 53.050 -0.322 0.000 0.866 44 N CB 0.030 38.309 38.487 -0.347 0.000 0.980 44 N HN 0.401 nan 8.380 nan 0.000 0.430 45 H N 0.754 119.723 119.070 -0.168 0.000 2.395 45 H HA 0.022 4.578 4.556 0.001 0.000 0.299 45 H C 2.164 177.426 175.328 -0.110 0.000 1.070 45 H CA 0.733 56.706 56.048 -0.126 0.000 1.356 45 H CB 0.031 29.725 29.762 -0.112 0.000 1.401 45 H HN 0.321 nan 8.280 nan 0.000 0.524 46 I N 0.236 120.810 120.570 0.008 0.000 2.353 46 I HA -0.204 3.967 4.170 0.001 0.000 0.248 46 I C 2.835 178.962 176.117 0.016 0.000 1.119 46 I CA 0.751 62.078 61.300 0.045 0.000 1.417 46 I CB -0.184 37.875 38.000 0.099 0.000 1.078 46 I HN 0.085 nan 8.210 nan 0.000 0.421 47 R N 1.272 121.662 120.500 -0.183 0.000 2.083 47 R HA -0.178 4.163 4.340 0.001 0.000 0.237 47 R C 1.940 178.113 176.300 -0.211 0.000 1.137 47 R CA 1.878 57.699 56.100 -0.466 0.000 0.951 47 R CB -0.089 29.749 30.300 -0.769 0.000 0.851 47 R HN 0.394 nan 8.270 nan 0.000 0.434 48 N N -0.533 118.087 118.700 -0.134 0.000 2.336 48 N HA -0.019 4.722 4.740 0.001 0.000 0.177 48 N C 1.576 177.075 175.510 -0.017 0.000 1.018 48 N CA 1.088 54.098 53.050 -0.067 0.000 0.878 48 N CB 0.105 38.561 38.487 -0.052 0.000 0.997 48 N HN 0.103 nan 8.380 nan 0.000 0.433 49 S N -0.557 115.146 115.700 0.005 0.000 2.458 49 S HA 0.078 4.549 4.470 0.001 0.000 0.223 49 S C 0.897 175.508 174.600 0.018 0.000 1.019 49 S CA 0.122 58.328 58.200 0.010 0.000 0.937 49 S CB 0.344 63.546 63.200 0.004 0.000 0.788 49 S HN 0.131 nan 8.310 nan 0.000 0.511 50 S N 1.510 117.233 115.700 0.038 0.000 2.359 50 S HA 0.280 4.751 4.470 0.001 0.000 0.148 50 S C -2.174 172.487 174.600 0.102 0.000 1.610 50 S CA -1.347 56.889 58.200 0.061 0.000 1.274 50 S CB 0.675 63.915 63.200 0.067 0.000 1.380 50 S HN 0.068 nan 8.310 nan 0.000 0.380 51 P HA -0.208 nan 4.420 nan 0.000 0.217 51 P C 1.476 178.864 177.300 0.146 0.000 1.148 51 P CA 0.849 64.024 63.100 0.125 0.000 0.828 51 P CB 0.131 31.874 31.700 0.072 0.000 0.783 52 R N -0.393 120.163 120.500 0.094 0.000 2.073 52 R HA -0.130 4.211 4.340 0.001 0.000 0.234 52 R C 2.423 178.767 176.300 0.074 0.000 1.134 52 R CA 1.179 57.320 56.100 0.069 0.000 0.952 52 R CB -0.919 29.408 30.300 0.045 0.000 0.850 52 R HN 0.075 nan 8.270 nan 0.000 0.433 53 L N 0.267 121.548 121.223 0.098 0.000 2.083 53 L HA -0.176 4.165 4.340 0.001 0.000 0.209 53 L C 2.045 178.998 176.870 0.137 0.000 1.083 53 L CA 1.676 56.578 54.840 0.104 0.000 0.752 53 L CB -0.769 41.365 42.059 0.125 0.000 0.899 53 L HN 0.230 nan 8.230 nan 0.000 0.433 54 Y N 0.058 120.414 120.300 0.095 0.000 2.114 54 Y HA -0.085 4.465 4.550 0.001 0.000 0.284 54 Y C 2.343 178.268 175.900 0.041 0.000 1.143 54 Y CA 1.794 59.976 58.100 0.136 0.000 1.135 54 Y CB -0.922 37.613 38.460 0.125 0.000 0.980 54 Y HN 0.180 nan 8.280 nan 0.000 0.499 55 G N -0.150 108.654 108.800 0.007 0.000 2.469 55 G HA2 -0.361 3.600 3.960 0.001 0.000 0.220 55 G HA3 -0.361 3.600 3.960 0.001 0.000 0.220 55 G C 1.373 176.168 174.900 -0.174 0.000 1.136 55 G CA 1.312 46.357 45.100 -0.092 0.000 0.759 55 G HN 0.593 nan 8.290 nan 0.000 0.562 56 N N -0.352 118.268 118.700 -0.133 0.000 2.457 56 N HA -0.006 4.734 4.740 0.001 0.000 0.180 56 N C 1.793 177.159 175.510 -0.239 0.000 1.050 56 N CA 0.499 53.463 53.050 -0.143 0.000 0.906 56 N CB 0.135 38.574 38.487 -0.082 0.000 0.968 56 N HN 0.262 nan 8.380 nan 0.000 0.445 57 Q N -0.525 119.039 119.800 -0.394 0.000 2.211 57 Q HA 0.109 4.450 4.340 0.001 0.000 0.242 57 Q C 1.773 177.214 176.000 -0.931 0.000 0.825 57 Q CA 0.199 55.605 55.803 -0.663 0.000 0.951 57 Q CB 0.483 28.705 28.738 -0.859 0.000 1.130 57 Q HN 0.315 nan 8.270 nan 0.000 0.496 58 S N 1.761 116.953 115.700 -0.847 0.000 2.400 58 S HA -0.294 4.177 4.470 0.001 0.000 0.234 58 S C 1.734 176.136 174.600 -0.330 0.000 1.049 58 S CA 1.875 59.633 58.200 -0.737 0.000 1.039 58 S CB -0.440 62.258 63.200 -0.836 0.000 0.856 58 S HN 0.386 nan 8.310 nan 0.000 0.465 59 N N 1.374 119.908 118.700 -0.276 0.000 2.104 59 N HA -0.090 4.650 4.740 0.001 0.000 0.190 59 N C 1.483 176.952 175.510 -0.069 0.000 1.024 59 N CA 1.791 54.765 53.050 -0.127 0.000 0.853 59 N CB -0.538 37.883 38.487 -0.110 0.000 1.008 59 N HN 0.376 nan 8.380 nan 0.000 0.424 60 V N -0.184 119.644 119.914 -0.143 0.000 2.323 60 V HA -0.179 3.942 4.120 0.001 0.000 0.244 60 V C 1.668 177.870 176.094 0.180 0.000 1.041 60 V CA 1.461 63.754 62.300 -0.013 0.000 1.025 60 V CB -0.925 30.861 31.823 -0.061 0.000 0.656 60 V HN 0.375 nan 8.190 nan 0.000 0.451 61 Y N 0.811 121.186 120.300 0.125 0.000 2.165 61 Y HA -0.263 4.288 4.550 0.001 0.000 0.286 61 Y C 2.574 178.598 175.900 0.208 0.000 1.155 61 Y CA 1.610 59.842 58.100 0.220 0.000 1.164 61 Y CB -0.491 38.058 38.460 0.147 0.000 0.978 61 Y HN 0.368 nan 8.280 nan 0.000 0.513 62 N N 0.189 119.052 118.700 0.271 0.000 2.084 62 N HA -0.192 4.548 4.740 0.001 0.000 0.190 62 N C 2.076 177.697 175.510 0.185 0.000 1.030 62 N CA 0.768 53.938 53.050 0.199 0.000 0.849 62 N CB -0.283 38.280 38.487 0.127 0.000 1.012 62 N HN 0.285 nan 8.380 nan 0.000 0.423 63 A N 0.959 123.886 122.820 0.178 0.000 1.883 63 A HA -0.124 4.197 4.320 0.001 0.000 0.217 63 A C 2.438 180.144 177.584 0.203 0.000 1.186 63 A CA 1.304 53.454 52.037 0.188 0.000 0.624 63 A CB -0.903 18.200 19.000 0.172 0.000 0.822 63 A HN 0.109 nan 8.150 nan 0.000 0.444 64 V N 0.026 120.105 119.914 0.276 0.000 2.287 64 V HA -0.289 3.831 4.120 0.001 0.000 0.248 64 V C 2.777 179.017 176.094 0.243 0.000 1.053 64 V CA 2.128 64.653 62.300 0.375 0.000 1.027 64 V CB -0.799 31.240 31.823 0.359 0.000 0.646 64 V HN 0.555 nan 8.190 nan 0.000 0.447 65 Q N -0.342 119.600 119.800 0.237 0.000 2.096 65 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 65 Q C 2.285 178.278 176.000 -0.013 0.000 0.982 65 Q CA 2.063 57.945 55.803 0.132 0.000 0.850 65 Q CB -0.357 28.481 28.738 0.166 0.000 0.901 65 Q HN 0.739 nan 8.270 nan 0.000 0.422 66 E N 0.158 120.346 120.200 -0.019 0.000 2.051 66 E HA -0.188 4.163 4.350 0.001 0.000 0.192 66 E C 1.606 177.923 176.600 -0.471 0.000 0.991 66 E CA 1.523 57.841 56.400 -0.136 0.000 0.799 66 E CB -0.527 29.160 29.700 -0.020 0.000 0.748 66 E HN 0.419 nan 8.360 nan 0.000 0.449 67 W N 1.004 121.766 121.300 -0.896 0.000 2.335 67 W HA -0.159 4.502 4.660 0.001 0.000 0.311 67 W C 1.709 177.922 176.519 -0.510 0.000 1.213 67 W CA 1.871 58.498 57.345 -1.197 0.000 1.274 67 W CB -0.721 28.330 29.460 -0.682 0.000 1.148 67 W HN 0.151 nan 8.180 nan 0.000 0.498 68 L N 0.545 121.383 121.223 -0.642 0.000 2.012 68 L HA -0.214 4.126 4.340 0.001 0.000 0.210 68 L C 2.872 179.502 176.870 -0.398 0.000 1.073 68 L CA 2.085 56.511 54.840 -0.691 0.000 0.748 68 L CB -1.067 40.718 42.059 -0.458 0.000 0.891 68 L HN -0.000 nan 8.230 nan 0.000 0.431 69 R N 0.418 120.766 120.500 -0.254 0.000 2.152 69 R HA -0.131 4.210 4.340 0.001 0.000 0.232 69 R C 1.996 178.220 176.300 -0.127 0.000 1.117 69 R CA 1.205 57.215 56.100 -0.151 0.000 0.981 69 R CB -0.106 30.141 30.300 -0.087 0.000 0.870 69 R HN 0.348 nan 8.270 nan 0.000 0.451 70 A N -1.085 121.639 122.820 -0.160 0.000 2.238 70 A HA 0.236 4.557 4.320 0.001 0.000 0.208 70 A C 1.350 178.920 177.584 -0.022 0.000 1.177 70 A CA 0.889 52.907 52.037 -0.032 0.000 0.804 70 A CB 0.220 19.282 19.000 0.103 0.000 0.823 70 A HN 0.578 nan 8.150 nan 0.000 0.482 71 G N -3.008 105.709 108.800 -0.139 0.000 3.382 71 G HA2 0.273 4.234 3.960 0.001 0.000 0.214 71 G HA3 0.273 4.234 3.960 0.001 0.000 0.214 71 G C 1.335 176.087 174.900 -0.247 0.000 1.025 71 G CA 0.760 45.792 45.100 -0.115 0.000 0.869 71 G HN 1.796 nan 8.290 nan 0.000 0.458 72 G N 0.202 108.692 108.800 -0.517 0.000 2.189 72 G HA2 -0.276 3.684 3.960 0.001 0.000 0.267 72 G HA3 -0.276 3.684 3.960 0.001 0.000 0.267 72 G C 0.123 174.836 174.900 -0.310 0.000 0.975 72 G CA 1.346 45.838 45.100 -1.014 0.000 0.644 72 G HN 1.171 nan 8.290 nan 0.000 0.537 73 D N 0.111 120.571 120.400 0.100 0.000 2.424 73 D HA 0.432 5.073 4.640 0.001 0.000 0.244 73 D C 2.122 178.704 176.300 0.469 0.000 1.134 73 D CA 0.960 55.094 54.000 0.223 0.000 0.881 73 D CB 0.711 41.598 40.800 0.145 0.000 1.191 73 D HN 0.256 nan 8.370 nan 0.000 0.445 74 T N 1.159 115.890 114.554 0.296 0.000 2.977 74 T HA -0.137 4.214 4.350 0.001 0.000 0.271 74 T C 1.584 176.288 174.700 0.006 0.000 1.105 74 T CA 0.595 62.783 62.100 0.146 0.000 1.116 74 T CB -0.039 68.807 68.868 -0.037 0.000 0.878 74 T HN 0.326 nan 8.240 nan 0.000 0.509 75 R N 1.499 122.030 120.500 0.051 0.000 2.276 75 R HA 0.156 4.497 4.340 0.001 0.000 0.203 75 R C 0.886 177.199 176.300 0.020 0.000 1.017 75 R CA 0.490 56.594 56.100 0.006 0.000 1.010 75 R CB -0.363 29.948 30.300 0.019 0.000 0.900 75 R HN 0.494 nan 8.270 nan 0.000 0.469 76 N N 0.262 119.030 118.700 0.113 0.000 2.214 76 N HA 0.128 4.869 4.740 0.001 0.000 0.214 76 N C 1.354 176.917 175.510 0.087 0.000 1.132 76 N CA 0.026 53.164 53.050 0.146 0.000 0.856 76 N CB 0.319 39.002 38.487 0.326 0.000 1.020 76 N HN 0.167 nan 8.380 nan 0.000 0.509 77 M N 0.201 119.690 119.600 -0.185 0.000 2.108 77 M HA -0.084 4.396 4.480 0.001 0.000 0.261 77 M C 1.834 178.013 176.300 -0.201 0.000 1.066 77 M CA 1.397 56.419 55.300 -0.463 0.000 1.107 77 M CB -0.106 32.075 32.600 -0.699 0.000 1.356 77 M HN 0.006 nan 8.290 nan 0.000 0.406 78 R N 0.749 121.140 120.500 -0.182 0.000 2.139 78 R HA -0.168 4.173 4.340 0.001 0.000 0.243 78 R C 1.936 178.117 176.300 -0.198 0.000 1.145 78 R CA 1.432 57.438 56.100 -0.157 0.000 0.976 78 R CB -0.880 29.339 30.300 -0.135 0.000 0.866 78 R HN 0.637 nan 8.270 nan 0.000 0.449 79 Q N -0.668 118.945 119.800 -0.310 0.000 2.248 79 Q HA -0.132 4.208 4.340 0.001 0.000 0.208 79 Q C 0.869 176.411 176.000 -0.764 0.000 0.984 79 Q CA 1.329 56.780 55.803 -0.586 0.000 0.875 79 Q CB -0.088 28.120 28.738 -0.883 0.000 0.910 79 Q HN 0.363 nan 8.270 nan 0.000 0.433 80 F N -1.109 118.819 119.950 -0.036 0.000 2.639 80 F HA 0.337 4.864 4.527 0.001 0.000 0.300 80 F C 1.244 177.030 175.800 -0.024 0.000 1.109 80 F CA 0.144 58.142 58.000 -0.003 0.000 1.335 80 F CB 0.676 39.705 39.000 0.049 0.000 1.014 80 F HN 0.028 nan 8.300 nan 0.000 0.537 81 G N 1.445 110.248 108.800 0.005 0.000 2.179 81 G HA2 -0.323 3.638 3.960 0.001 0.000 0.257 81 G HA3 -0.323 3.638 3.960 0.001 0.000 0.257 81 G C 0.123 175.032 174.900 0.015 0.000 1.010 81 G CA -0.150 44.953 45.100 0.006 0.000 0.736 81 G HN 0.389 nan 8.290 nan 0.000 0.513 82 I N 1.234 121.794 120.570 -0.017 0.000 2.325 82 I HA 0.266 4.437 4.170 0.001 0.000 0.291 82 I C -0.386 175.682 176.117 -0.081 0.000 1.019 82 I CA -0.599 60.669 61.300 -0.053 0.000 1.302 82 I CB 0.846 38.738 38.000 -0.180 0.000 1.401 82 I HN -0.057 nan 8.210 nan 0.000 0.485 83 D N 5.958 126.360 120.400 0.004 0.000 2.177 83 D HA 0.490 5.131 4.640 0.001 0.000 0.247 83 D C -0.291 176.020 176.300 0.018 0.000 1.063 83 D CA -0.204 53.786 54.000 -0.017 0.000 0.867 83 D CB 2.169 43.039 40.800 0.118 0.000 1.168 83 D HN 0.539 nan 8.370 nan 0.000 0.445 84 A N 2.645 125.395 122.820 -0.117 0.000 2.267 84 A HA 0.426 4.747 4.320 0.001 0.000 0.315 84 A C -1.187 176.424 177.584 0.045 0.000 1.297 84 A CA -0.771 51.288 52.037 0.037 0.000 0.865 84 A CB 0.213 19.167 19.000 -0.077 0.000 1.165 84 A HN 0.489 nan 8.150 nan 0.000 0.513 85 W N 2.137 123.597 121.300 0.268 0.000 2.288 85 W HA 0.445 5.106 4.660 0.001 0.000 0.325 85 W C 0.659 177.376 176.519 0.329 0.000 1.019 85 W CA -0.211 57.308 57.345 0.290 0.000 1.403 85 W CB 0.759 30.353 29.460 0.223 0.000 1.226 85 W HN 0.758 nan 8.180 nan 0.000 0.391 86 Q N 3.151 123.193 119.800 0.403 0.000 2.332 86 Q HA 0.278 4.618 4.340 0.001 0.000 0.263 86 Q C -0.001 175.887 176.000 -0.185 0.000 0.979 86 Q CA 0.031 55.812 55.803 -0.037 0.000 0.885 86 Q CB 0.694 29.368 28.738 -0.106 0.000 1.218 86 Q HN 0.419 nan 8.270 nan 0.000 0.405 87 M N 3.277 122.649 119.600 -0.379 0.000 2.216 87 M HA 0.068 4.549 4.480 0.001 0.000 0.356 87 M C 1.042 176.885 176.300 -0.762 0.000 1.205 87 M CA -0.010 54.980 55.300 -0.515 0.000 1.122 87 M CB 1.146 33.537 32.600 -0.349 0.000 1.571 87 M HN 0.724 nan 8.290 nan 0.000 0.464 88 E N 1.946 121.694 120.200 -0.753 0.000 2.268 88 E HA 0.164 4.515 4.350 0.001 0.000 0.195 88 E C 0.897 177.231 176.600 -0.444 0.000 0.995 88 E CA 0.446 56.408 56.400 -0.730 0.000 0.836 88 E CB -0.084 29.392 29.700 -0.373 0.000 0.763 88 E HN 0.930 nan 8.360 nan 0.000 0.491 89 G N 1.086 109.657 108.800 -0.382 0.000 2.642 89 G HA2 -0.293 3.668 3.960 0.001 0.000 0.231 89 G HA3 -0.293 3.668 3.960 0.001 0.000 0.231 89 G C 0.754 175.553 174.900 -0.168 0.000 1.338 89 G CA 0.405 45.356 45.100 -0.249 0.000 0.883 89 G HN 0.624 nan 8.290 nan 0.000 0.570 90 A N -0.800 121.968 122.820 -0.086 0.000 2.067 90 A HA 0.291 4.612 4.320 0.001 0.000 0.217 90 A C 1.718 179.271 177.584 -0.052 0.000 1.156 90 A CA 2.362 54.368 52.037 -0.052 0.000 0.683 90 A CB -0.252 18.777 19.000 0.048 0.000 0.808 90 A HN 1.440 nan 8.150 nan 0.000 0.455 91 D N -3.089 117.287 120.400 -0.040 0.000 2.513 91 D HA 0.072 4.713 4.640 0.001 0.000 0.222 91 D C 0.028 176.345 176.300 0.027 0.000 1.210 91 D CA -0.064 53.958 54.000 0.037 0.000 0.825 91 D CB -0.550 40.328 40.800 0.131 0.000 1.037 91 D HN 0.117 nan 8.370 nan 0.000 0.506 92 N N -0.361 118.305 118.700 -0.055 0.000 2.753 92 N HA -0.248 4.493 4.740 0.001 0.000 0.251 92 N C -0.683 174.785 175.510 -0.069 0.000 1.097 92 N CA 0.759 53.753 53.050 -0.093 0.000 0.786 92 N CB -1.865 36.539 38.487 -0.139 0.000 1.137 92 N HN 0.404 nan 8.380 nan 0.000 0.566 93 Y N -0.518 119.875 120.300 0.155 0.000 2.584 93 Y HA 0.418 4.969 4.550 0.001 0.000 0.254 93 Y C 1.744 177.739 175.900 0.159 0.000 1.177 93 Y CA 0.394 58.644 58.100 0.251 0.000 1.216 93 Y CB 0.481 39.080 38.460 0.232 0.000 1.172 93 Y HN 0.226 nan 8.280 nan 0.000 0.529 94 G N 0.232 109.026 108.800 -0.012 0.000 2.157 94 G HA2 -0.278 3.683 3.960 0.001 0.000 0.248 94 G HA3 -0.278 3.683 3.960 0.001 0.000 0.248 94 G C -0.070 174.699 174.900 -0.219 0.000 0.979 94 G CA -0.184 44.726 45.100 -0.316 0.000 0.650 94 G HN 0.278 nan 8.290 nan 0.000 0.529 95 N N 1.068 119.693 118.700 -0.125 0.000 2.482 95 N HA 0.362 5.102 4.740 0.001 0.000 0.242 95 N C 0.342 175.878 175.510 0.043 0.000 1.100 95 N CA 0.067 53.076 53.050 -0.069 0.000 0.946 95 N CB 1.585 39.962 38.487 -0.183 0.000 1.227 95 N HN 0.163 nan 8.380 nan 0.000 0.508 96 V N 2.051 121.969 119.914 0.005 0.000 2.555 96 V HA 0.047 4.168 4.120 0.001 0.000 0.286 96 V C 0.911 176.950 176.094 -0.092 0.000 1.044 96 V CA -0.504 61.733 62.300 -0.105 0.000 1.026 96 V CB 1.231 32.908 31.823 -0.244 0.000 0.981 96 V HN 0.516 nan 8.190 nan 0.000 0.480 97 Q N 3.771 123.466 119.800 -0.174 0.000 2.281 97 Q HA 0.292 4.632 4.340 0.001 0.000 0.267 97 Q C -1.461 174.342 176.000 -0.328 0.000 1.053 97 Q CA 0.076 55.643 55.803 -0.394 0.000 0.905 97 Q CB 0.321 28.839 28.738 -0.366 0.000 1.195 97 Q HN 0.651 nan 8.270 nan 0.000 0.398 98 F N 2.081 121.935 119.950 -0.161 0.000 2.495 98 F HA 0.426 4.954 4.527 0.001 0.000 0.327 98 F C 0.346 176.186 175.800 0.067 0.000 1.103 98 F CA -0.435 57.610 58.000 0.075 0.000 0.949 98 F CB 2.256 41.298 39.000 0.069 0.000 1.142 98 F HN 0.517 nan 8.300 nan 0.000 0.457 99 T N -0.309 114.510 114.554 0.441 0.000 2.865 99 T HA 0.897 5.248 4.350 0.001 0.000 0.294 99 T C -0.495 174.405 174.700 0.333 0.000 1.119 99 T CA -1.046 61.249 62.100 0.326 0.000 1.007 99 T CB 1.849 70.936 68.868 0.364 0.000 1.225 99 T HN 0.799 nan 8.240 nan 0.000 0.515 100 G N -0.129 108.838 108.800 0.280 0.000 2.574 100 G HA2 0.741 4.702 3.960 0.001 0.000 0.299 100 G HA3 0.741 4.702 3.960 0.001 0.000 0.299 100 G C -1.740 173.406 174.900 0.410 0.000 1.298 100 G CA -1.186 44.094 45.100 0.300 0.000 0.952 100 G HN 1.123 nan 8.290 nan 0.000 0.477 101 Y N -0.580 119.831 120.300 0.185 0.000 2.597 101 Y HA 0.814 5.364 4.550 0.001 0.000 0.340 101 Y C -1.265 174.779 175.900 0.240 0.000 1.097 101 Y CA -1.779 56.463 58.100 0.237 0.000 1.037 101 Y CB 1.834 40.409 38.460 0.192 0.000 1.305 101 Y HN 1.013 nan 8.280 nan 0.000 0.463 102 Y N -1.606 118.676 120.300 -0.030 0.000 2.705 102 Y HA 0.744 5.294 4.550 0.001 0.000 0.332 102 Y C -1.635 174.259 175.900 -0.011 0.000 1.221 102 Y CA -1.930 56.008 58.100 -0.270 0.000 1.059 102 Y CB 1.083 39.374 38.460 -0.281 0.000 1.298 102 Y HN 0.645 nan 8.280 nan 0.000 0.459 103 T N 4.247 118.687 114.554 -0.190 0.000 2.738 103 T HA 0.449 4.799 4.350 0.001 0.000 0.298 103 T C -2.786 171.751 174.700 -0.271 0.000 0.962 103 T CA -1.201 60.795 62.100 -0.173 0.000 0.972 103 T CB 0.682 69.518 68.868 -0.055 0.000 0.928 103 T HN 0.324 nan 8.240 nan 0.000 0.474 104 P HA 0.281 nan 4.420 nan 0.000 0.275 104 P C -0.866 176.463 177.300 0.048 0.000 1.228 104 P CA -0.490 62.508 63.100 -0.170 0.000 0.786 104 P CB 0.664 32.247 31.700 -0.194 0.000 0.927 105 V N 5.129 125.103 119.914 0.100 0.000 2.326 105 V HA 0.275 4.396 4.120 0.001 0.000 0.281 105 V C 0.359 176.510 176.094 0.095 0.000 1.015 105 V CA -0.452 61.914 62.300 0.111 0.000 0.823 105 V CB 0.631 32.504 31.823 0.083 0.000 1.009 105 V HN 0.450 nan 8.190 nan 0.000 0.436 106 I N 4.598 125.217 120.570 0.082 0.000 2.471 106 I HA 0.183 4.353 4.170 0.001 0.000 0.286 106 I C 0.408 176.550 176.117 0.042 0.000 1.079 106 I CA -0.177 61.158 61.300 0.059 0.000 1.398 106 I CB 0.839 38.854 38.000 0.023 0.000 1.403 106 I HN 0.479 nan 8.210 nan 0.000 0.530 107 Q N 5.702 125.568 119.800 0.110 0.000 2.295 107 Q HA 0.602 4.943 4.340 0.001 0.000 0.259 107 Q C -0.465 175.672 176.000 0.228 0.000 0.976 107 Q CA -0.174 55.728 55.803 0.165 0.000 0.923 107 Q CB 1.758 30.676 28.738 0.300 0.000 1.185 107 Q HN 0.767 nan 8.270 nan 0.000 0.410 108 A N 3.482 126.283 122.820 -0.030 0.000 2.566 108 A HA 0.888 5.208 4.320 0.001 0.000 0.292 108 A C -0.864 176.560 177.584 -0.267 0.000 1.112 108 A CA -0.769 51.217 52.037 -0.084 0.000 0.707 108 A CB 1.735 20.643 19.000 -0.154 0.000 1.302 108 A HN 0.535 nan 8.150 nan 0.000 0.409 109 R N -0.203 120.187 120.500 -0.183 0.000 2.867 109 R HA 0.430 4.771 4.340 0.001 0.000 0.268 109 R C -0.141 176.215 176.300 0.092 0.000 1.014 109 R CA -0.722 55.288 56.100 -0.150 0.000 0.946 109 R CB 0.681 30.689 30.300 -0.485 0.000 1.208 109 R HN 0.863 nan 8.270 nan 0.000 0.477 110 H N -0.084 119.058 119.070 0.120 0.000 2.555 110 H HA 0.048 4.605 4.556 0.001 0.000 0.269 110 H C 0.242 175.696 175.328 0.210 0.000 0.988 110 H CA 0.860 56.954 56.048 0.078 0.000 1.178 110 H CB 0.478 30.163 29.762 -0.128 0.000 1.373 110 H HN 0.534 nan 8.280 nan 0.000 0.588 111 T N -1.515 113.175 114.554 0.226 0.000 2.952 111 T HA 0.389 4.740 4.350 0.001 0.000 0.305 111 T C -0.155 174.337 174.700 -0.346 0.000 1.064 111 T CA -1.298 60.797 62.100 -0.008 0.000 1.008 111 T CB 2.568 71.425 68.868 -0.018 0.000 1.078 111 T HN 0.326 nan 8.240 nan 0.000 0.459 112 R N 2.891 122.806 120.500 -0.975 0.000 2.421 112 R HA 0.468 4.809 4.340 0.001 0.000 0.305 112 R C -0.283 175.850 176.300 -0.278 0.000 1.039 112 R CA -0.249 55.376 56.100 -0.791 0.000 1.003 112 R CB 0.094 29.828 30.300 -0.944 0.000 0.959 112 R HN 0.865 nan 8.270 nan 0.000 0.427 113 Q N 2.628 122.388 119.800 -0.068 0.000 2.462 113 Q HA 0.467 4.808 4.340 0.001 0.000 0.285 113 Q C 0.073 176.144 176.000 0.118 0.000 1.035 113 Q CA -0.869 54.950 55.803 0.025 0.000 0.799 113 Q CB 1.488 30.261 28.738 0.058 0.000 1.452 113 Q HN 0.655 nan 8.270 nan 0.000 0.404 114 G N 1.906 110.738 108.800 0.053 0.000 2.698 114 G HA2 -0.433 3.528 3.960 0.001 0.000 0.337 114 G HA3 -0.433 3.528 3.960 0.001 0.000 0.337 114 G C 0.454 175.302 174.900 -0.087 0.000 1.286 114 G CA 1.015 46.120 45.100 0.009 0.000 1.000 114 G HN 0.817 nan 8.290 nan 0.000 0.547 115 E N 0.254 120.314 120.200 -0.233 0.000 2.481 115 E HA 0.153 4.504 4.350 0.001 0.000 0.195 115 E C 0.301 176.654 176.600 -0.411 0.000 1.047 115 E CA -0.071 56.124 56.400 -0.341 0.000 0.867 115 E CB 0.013 29.465 29.700 -0.414 0.000 0.858 115 E HN 0.320 nan 8.360 nan 0.000 0.513 116 F N 1.428 121.353 119.950 -0.041 0.000 2.567 116 F HA 0.123 4.650 4.527 0.001 0.000 0.352 116 F C 1.171 176.884 175.800 -0.145 0.000 1.229 116 F CA -0.067 57.921 58.000 -0.020 0.000 1.228 116 F CB 0.544 39.565 39.000 0.036 0.000 1.568 116 F HN -0.142 nan 8.300 nan 0.000 0.634 117 Q N 1.051 120.690 119.800 -0.269 0.000 2.164 117 Q HA 0.142 4.483 4.340 0.001 0.000 0.226 117 Q C -0.804 174.920 176.000 -0.460 0.000 0.813 117 Q CA 0.118 55.648 55.803 -0.454 0.000 0.978 117 Q CB 0.531 28.861 28.738 -0.680 0.000 1.149 117 Q HN 0.593 nan 8.270 nan 0.000 0.489 118 Y N 1.461 121.902 120.300 0.235 0.000 2.478 118 Y HA 0.403 4.953 4.550 0.001 0.000 0.329 118 Y C -2.148 173.870 175.900 0.196 0.000 0.967 118 Y CA -2.796 55.425 58.100 0.202 0.000 1.255 118 Y CB 0.928 39.464 38.460 0.127 0.000 1.103 118 Y HN -0.071 nan 8.280 nan 0.000 0.497 119 P HA 0.118 nan 4.420 nan 0.000 0.269 119 P C -0.414 176.849 177.300 -0.061 0.000 1.209 119 P CA 0.196 63.202 63.100 -0.158 0.000 0.776 119 P CB 1.061 32.545 31.700 -0.360 0.000 0.876 120 I N 2.737 123.158 120.570 -0.249 0.000 2.436 120 I HA 0.332 4.503 4.170 0.001 0.000 0.289 120 I C -0.449 175.613 176.117 -0.091 0.000 1.010 120 I CA -0.767 60.513 61.300 -0.034 0.000 1.098 120 I CB 1.160 39.048 38.000 -0.187 0.000 1.266 120 I HN 0.292 nan 8.210 nan 0.000 0.434 121 Y N 4.746 125.232 120.300 0.310 0.000 2.534 121 Y HA 0.610 5.161 4.550 0.001 0.000 0.329 121 Y C 0.403 176.523 175.900 0.367 0.000 1.154 121 Y CA -0.880 57.437 58.100 0.360 0.000 1.192 121 Y CB 1.125 39.926 38.460 0.568 0.000 1.275 121 Y HN 0.485 nan 8.280 nan 0.000 0.491 122 R N 0.572 121.343 120.500 0.452 0.000 2.797 122 R HA 0.574 4.915 4.340 0.001 0.000 0.251 122 R C -0.656 175.699 176.300 0.092 0.000 1.107 122 R CA -1.004 55.258 56.100 0.271 0.000 1.084 122 R CB 0.654 31.077 30.300 0.205 0.000 1.205 122 R HN 0.444 nan 8.270 nan 0.000 0.515 123 M N 2.988 122.536 119.600 -0.087 0.000 2.474 123 M HA 0.090 4.570 4.480 0.001 0.000 0.352 123 M C -1.884 174.043 176.300 -0.621 0.000 1.690 123 M CA -1.240 53.808 55.300 -0.420 0.000 1.112 123 M CB -0.105 32.340 32.600 -0.259 0.000 2.062 123 M HN 0.596 nan 8.290 nan 0.000 0.461 124 P HA 0.499 nan 4.420 nan 0.000 0.284 124 P C -2.771 174.105 177.300 -0.706 0.000 1.292 124 P CA -1.329 61.027 63.100 -1.241 0.000 0.800 124 P CB -0.158 30.838 31.700 -1.173 0.000 1.188 125 P HA 0.055 nan 4.420 nan 0.000 0.272 125 P C 0.930 178.097 177.300 -0.223 0.000 1.230 125 P CA -0.198 62.751 63.100 -0.251 0.000 0.788 125 P CB 0.859 32.488 31.700 -0.118 0.000 0.949 126 K N 1.570 121.881 120.400 -0.148 0.000 2.107 126 K HA -0.278 4.043 4.320 0.001 0.000 0.211 126 K C 2.007 178.550 176.600 -0.095 0.000 1.049 126 K CA 1.615 57.835 56.287 -0.113 0.000 0.927 126 K CB -0.584 31.871 32.500 -0.074 0.000 0.714 126 K HN 0.114 nan 8.250 nan 0.000 0.452 127 R N 1.293 121.745 120.500 -0.079 0.000 2.091 127 R HA -0.069 4.271 4.340 0.001 0.000 0.238 127 R C 2.451 178.711 176.300 -0.067 0.000 1.136 127 R CA 2.073 58.140 56.100 -0.055 0.000 0.959 127 R CB -1.184 29.095 30.300 -0.035 0.000 0.856 127 R HN 0.469 nan 8.270 nan 0.000 0.437 128 G N -0.429 108.301 108.800 -0.115 0.000 2.422 128 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 128 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 128 G C 1.396 176.221 174.900 -0.125 0.000 1.140 128 G CA 0.519 45.534 45.100 -0.142 0.000 0.775 128 G HN 0.317 nan 8.290 nan 0.000 0.545 129 R N -0.349 120.068 120.500 -0.139 0.000 2.328 129 R HA 0.156 4.497 4.340 0.001 0.000 0.207 129 R C 1.894 178.240 176.300 0.075 0.000 1.056 129 R CA 0.100 56.191 56.100 -0.015 0.000 1.016 129 R CB -0.078 30.192 30.300 -0.051 0.000 0.872 129 R HN 0.220 nan 8.270 nan 0.000 0.471 130 L N -0.004 121.239 121.223 0.033 0.000 2.395 130 L HA 0.080 4.420 4.340 0.001 0.000 0.218 130 L C 0.397 177.371 176.870 0.173 0.000 1.130 130 L CA 1.013 55.892 54.840 0.066 0.000 0.826 130 L CB -0.756 41.315 42.059 0.020 0.000 0.941 130 L HN -0.012 nan 8.230 nan 0.000 0.451 131 S N 0.694 116.446 115.700 0.086 0.000 2.562 131 S HA 0.155 4.625 4.470 0.001 0.000 0.281 131 S C 0.863 175.419 174.600 -0.073 0.000 1.333 131 S CA -0.373 57.832 58.200 0.007 0.000 1.052 131 S CB 0.933 64.085 63.200 -0.080 0.000 0.884 131 S HN 0.441 nan 8.310 nan 0.000 0.506 132 S N 2.707 118.227 115.700 -0.300 0.000 2.655 132 S HA 0.310 4.780 4.470 0.001 0.000 0.265 132 S C 1.188 175.535 174.600 -0.422 0.000 1.240 132 S CA -0.802 57.051 58.200 -0.580 0.000 0.986 132 S CB 0.633 63.403 63.200 -0.718 0.000 0.985 132 S HN 0.778 nan 8.310 nan 0.000 0.562 133 R N 0.372 120.632 120.500 -0.400 0.000 2.083 133 R HA -0.133 4.208 4.340 0.001 0.000 0.237 133 R C 2.353 178.250 176.300 -0.671 0.000 1.137 133 R CA 1.627 57.407 56.100 -0.534 0.000 0.951 133 R CB -1.197 28.892 30.300 -0.352 0.000 0.851 133 R HN 0.830 nan 8.270 nan 0.000 0.434 134 A N 1.104 123.689 122.820 -0.392 0.000 1.883 134 A HA -0.217 4.104 4.320 0.001 0.000 0.217 134 A C 1.919 179.429 177.584 -0.124 0.000 1.186 134 A CA 1.879 53.805 52.037 -0.184 0.000 0.624 134 A CB -0.504 18.438 19.000 -0.096 0.000 0.822 134 A HN 0.594 nan 8.150 nan 0.000 0.444 135 E N -0.401 119.693 120.200 -0.177 0.000 2.106 135 E HA -0.099 4.252 4.350 0.001 0.000 0.192 135 E C 1.848 178.368 176.600 -0.133 0.000 0.984 135 E CA 1.092 57.420 56.400 -0.119 0.000 0.806 135 E CB -0.274 29.353 29.700 -0.121 0.000 0.750 135 E HN 0.713 nan 8.360 nan 0.000 0.458 136 I N 0.355 120.754 120.570 -0.285 0.000 2.315 136 I HA -0.234 3.936 4.170 0.001 0.000 0.248 136 I C 1.878 177.957 176.117 -0.064 0.000 1.117 136 I CA 0.815 61.907 61.300 -0.347 0.000 1.404 136 I CB -0.177 37.305 38.000 -0.862 0.000 1.071 136 I HN 0.099 nan 8.210 nan 0.000 0.419 137 Y N 0.912 121.153 120.300 -0.099 0.000 2.333 137 Y HA -0.096 4.455 4.550 0.001 0.000 0.290 137 Y C 2.538 178.471 175.900 0.056 0.000 1.144 137 Y CA 0.532 58.657 58.100 0.041 0.000 1.228 137 Y CB -0.939 37.555 38.460 0.057 0.000 0.985 137 Y HN 0.131 nan 8.280 nan 0.000 0.542 138 A N -1.124 121.799 122.820 0.171 0.000 2.208 138 A HA 0.405 4.725 4.320 0.001 0.000 0.209 138 A C 2.001 179.643 177.584 0.097 0.000 1.161 138 A CA 0.979 53.084 52.037 0.113 0.000 0.782 138 A CB -0.702 18.337 19.000 0.065 0.000 0.816 138 A HN 0.532 nan 8.150 nan 0.000 0.477 139 G N -2.235 106.629 108.800 0.106 0.000 2.168 139 G HA2 0.028 3.989 3.960 0.001 0.000 0.197 139 G HA3 0.028 3.989 3.960 0.001 0.000 0.197 139 G C 1.112 176.055 174.900 0.072 0.000 0.997 139 G CA 0.722 45.891 45.100 0.114 0.000 0.658 139 G HN 1.287 nan 8.290 nan 0.000 0.513 140 A N -0.553 122.276 122.820 0.015 0.000 2.032 140 A HA 0.302 4.622 4.320 0.001 0.000 0.221 140 A C 1.353 178.940 177.584 0.005 0.000 1.165 140 A CA 1.404 53.435 52.037 -0.009 0.000 0.645 140 A CB -0.143 18.821 19.000 -0.061 0.000 0.807 140 A HN 0.839 nan 8.150 nan 0.000 0.453 141 L N -0.365 120.863 121.223 0.007 0.000 2.325 141 L HA 0.341 4.681 4.340 0.001 0.000 0.279 141 L C 0.789 177.795 176.870 0.227 0.000 1.054 141 L CA -0.591 54.296 54.840 0.078 0.000 0.804 141 L CB 1.606 43.608 42.059 -0.096 0.000 1.200 141 L HN 0.198 nan 8.230 nan 0.000 0.436 142 S N 0.376 116.239 115.700 0.272 0.000 2.576 142 S HA -0.018 4.453 4.470 0.001 0.000 0.272 142 S C 0.684 175.407 174.600 0.204 0.000 1.352 142 S CA -0.404 57.903 58.200 0.179 0.000 1.021 142 S CB 0.624 63.856 63.200 0.054 0.000 0.887 142 S HN 0.636 nan 8.310 nan 0.000 0.542 143 D N 1.742 122.207 120.400 0.107 0.000 2.269 143 D HA -0.052 4.589 4.640 0.001 0.000 0.208 143 D C 1.794 178.093 176.300 -0.002 0.000 0.963 143 D CA 0.876 54.936 54.000 0.100 0.000 0.864 143 D CB -0.039 40.821 40.800 0.100 0.000 0.936 143 D HN 0.773 nan 8.370 nan 0.000 0.505 144 K N -0.128 120.180 120.400 -0.154 0.000 2.360 144 K HA -0.151 4.170 4.320 0.001 0.000 0.201 144 K C 0.909 177.338 176.600 -0.285 0.000 1.046 144 K CA 0.965 57.081 56.287 -0.285 0.000 0.945 144 K CB -0.386 31.831 32.500 -0.471 0.000 0.750 144 K HN 0.287 nan 8.250 nan 0.000 0.464 145 Y N 1.251 121.624 120.300 0.122 0.000 2.468 145 Y HA 0.314 4.865 4.550 0.001 0.000 0.268 145 Y C 0.580 176.574 175.900 0.156 0.000 1.177 145 Y CA -0.901 57.303 58.100 0.174 0.000 1.265 145 Y CB 0.399 39.007 38.460 0.246 0.000 1.103 145 Y HN -0.099 nan 8.280 nan 0.000 0.522 146 I N 1.311 121.909 120.570 0.047 0.000 2.371 146 I HA 0.003 4.174 4.170 0.001 0.000 0.290 146 I C 0.618 176.616 176.117 -0.199 0.000 1.028 146 I CA 0.146 61.263 61.300 -0.307 0.000 1.345 146 I CB 1.503 39.205 38.000 -0.498 0.000 1.407 146 I HN 0.276 nan 8.210 nan 0.000 0.501 147 L N 6.224 127.313 121.223 -0.224 0.000 2.416 147 L HA 0.380 4.721 4.340 0.001 0.000 0.216 147 L C 0.727 177.537 176.870 -0.101 0.000 1.098 147 L CA 0.241 54.992 54.840 -0.149 0.000 0.840 147 L CB 0.016 41.875 42.059 -0.333 0.000 0.981 147 L HN 0.794 nan 8.230 nan 0.000 0.462 148 A N -1.816 120.847 122.820 -0.263 0.000 2.522 148 A HA 0.574 4.895 4.320 0.001 0.000 0.291 148 A C -2.163 175.217 177.584 -0.340 0.000 1.039 148 A CA -0.496 51.467 52.037 -0.123 0.000 0.643 148 A CB 0.468 19.494 19.000 0.043 0.000 1.310 148 A HN -0.023 nan 8.150 nan 0.000 0.436 149 Y N 1.355 121.694 120.300 0.064 0.000 2.376 149 Y HA 0.533 5.084 4.550 0.001 0.000 0.326 149 Y C 0.996 177.023 175.900 0.211 0.000 0.970 149 Y CA 0.113 58.274 58.100 0.102 0.000 1.248 149 Y CB 1.930 40.448 38.460 0.097 0.000 1.117 149 Y HN 0.889 nan 8.280 nan 0.000 0.476 150 S N 1.024 116.929 115.700 0.343 0.000 2.655 150 S HA 0.164 4.635 4.470 0.001 0.000 0.265 150 S C 0.653 175.546 174.600 0.489 0.000 1.240 150 S CA -0.522 57.909 58.200 0.384 0.000 0.986 150 S CB 0.740 64.081 63.200 0.235 0.000 0.985 150 S HN 0.730 nan 8.310 nan 0.000 0.562 151 N N -0.146 118.766 118.700 0.353 0.000 2.273 151 N HA 0.197 4.938 4.740 0.001 0.000 0.231 151 N C -0.621 175.028 175.510 0.232 0.000 1.134 151 N CA -0.371 52.757 53.050 0.130 0.000 0.856 151 N CB 0.286 38.559 38.487 -0.357 0.000 1.068 151 N HN 0.426 nan 8.380 nan 0.000 0.510 152 S N 0.137 115.979 115.700 0.236 0.000 2.689 152 S HA 0.308 4.778 4.470 0.001 0.000 0.274 152 S C 0.114 174.570 174.600 -0.241 0.000 1.176 152 S CA -0.702 57.463 58.200 -0.059 0.000 1.014 152 S CB 0.587 63.790 63.200 0.004 0.000 1.071 152 S HN 0.071 nan 8.310 nan 0.000 0.478 153 L N 5.360 126.165 121.223 -0.697 0.000 2.027 153 L HA 0.192 4.533 4.340 0.001 0.000 0.206 153 L C 2.239 179.053 176.870 -0.094 0.000 1.074 153 L CA 2.113 56.646 54.840 -0.512 0.000 0.745 153 L CB -0.592 41.043 42.059 -0.707 0.000 0.898 153 L HN 0.880 nan 8.230 nan 0.000 0.433 154 M N -0.487 119.081 119.600 -0.052 0.000 2.159 154 M HA -0.186 4.295 4.480 0.001 0.000 0.263 154 M C 1.627 178.022 176.300 0.158 0.000 1.063 154 M CA 1.632 57.003 55.300 0.119 0.000 1.110 154 M CB -0.632 32.041 32.600 0.122 0.000 1.374 154 M HN 0.245 nan 8.290 nan 0.000 0.411 155 D N -0.122 120.326 120.400 0.081 0.000 2.117 155 D HA -0.134 4.506 4.640 0.001 0.000 0.197 155 D C 1.639 177.979 176.300 0.066 0.000 0.987 155 D CA 1.195 55.239 54.000 0.074 0.000 0.829 155 D CB -0.511 40.325 40.800 0.061 0.000 0.961 155 D HN 0.402 nan 8.370 nan 0.000 0.460 156 N N 0.006 118.760 118.700 0.089 0.000 2.120 156 N HA -0.137 4.604 4.740 0.001 0.000 0.188 156 N C 1.508 177.096 175.510 0.131 0.000 1.024 156 N CA 0.403 53.510 53.050 0.095 0.000 0.852 156 N CB -0.503 38.088 38.487 0.173 0.000 1.003 156 N HN 0.162 nan 8.380 nan 0.000 0.424 157 F N 1.497 121.480 119.950 0.056 0.000 2.102 157 F HA 0.012 4.540 4.527 0.001 0.000 0.298 157 F C 1.933 177.751 175.800 0.029 0.000 1.105 157 F CA 0.995 59.025 58.000 0.050 0.000 1.239 157 F CB -0.434 38.606 39.000 0.068 0.000 0.991 157 F HN -0.046 nan 8.300 nan 0.000 0.474 158 I N 0.043 120.504 120.570 -0.182 0.000 2.264 158 I HA -0.353 3.818 4.170 0.001 0.000 0.248 158 I C 2.651 178.641 176.117 -0.211 0.000 1.111 158 I CA 1.799 62.941 61.300 -0.264 0.000 1.382 158 I CB -0.483 37.487 38.000 -0.049 0.000 1.060 158 I HN 0.320 nan 8.210 nan 0.000 0.418 159 M N 0.589 120.120 119.600 -0.114 0.000 2.175 159 M HA -0.220 4.261 4.480 0.001 0.000 0.264 159 M C 1.641 177.964 176.300 0.038 0.000 1.063 159 M CA 1.848 57.103 55.300 -0.074 0.000 1.119 159 M CB -0.183 32.322 32.600 -0.159 0.000 1.377 159 M HN 0.147 nan 8.290 nan 0.000 0.415 160 D N -0.082 120.323 120.400 0.009 0.000 2.117 160 D HA -0.146 4.494 4.640 0.001 0.000 0.197 160 D C 2.054 178.283 176.300 -0.120 0.000 0.987 160 D CA 1.451 55.467 54.000 0.027 0.000 0.829 160 D CB -0.378 40.352 40.800 -0.116 0.000 0.961 160 D HN 0.300 nan 8.370 nan 0.000 0.460 161 V N 0.763 120.484 119.914 -0.322 0.000 2.427 161 V HA -0.233 3.887 4.120 0.001 0.000 0.248 161 V C 2.514 178.509 176.094 -0.165 0.000 1.051 161 V CA 1.476 63.583 62.300 -0.322 0.000 1.048 161 V CB -0.462 31.078 31.823 -0.472 0.000 0.666 161 V HN 0.093 nan 8.190 nan 0.000 0.456 162 Q N 0.418 120.159 119.800 -0.098 0.000 2.119 162 Q HA 0.023 4.364 4.340 0.001 0.000 0.201 162 Q C 1.744 177.768 176.000 0.040 0.000 0.972 162 Q CA 1.868 57.660 55.803 -0.019 0.000 0.847 162 Q CB -0.113 28.635 28.738 0.017 0.000 0.903 162 Q HN 0.652 nan 8.270 nan 0.000 0.433 163 G N -1.206 107.667 108.800 0.123 0.000 2.176 163 G HA2 -0.238 3.723 3.960 0.001 0.000 0.232 163 G HA3 -0.238 3.723 3.960 0.001 0.000 0.232 163 G C 0.118 175.251 174.900 0.388 0.000 0.986 163 G CA 0.542 45.778 45.100 0.225 0.000 0.643 163 G HN 1.013 nan 8.290 nan 0.000 0.522 164 S N -1.891 113.973 115.700 0.273 0.000 2.636 164 S HA 0.950 5.421 4.470 0.001 0.000 0.266 164 S C -0.299 174.296 174.600 -0.009 0.000 1.147 164 S CA 0.284 58.540 58.200 0.093 0.000 0.815 164 S CB 1.777 65.004 63.200 0.046 0.000 1.119 164 S HN 2.206 nan 8.310 nan 0.000 0.470 165 G N -0.482 108.245 108.800 -0.122 0.000 2.387 165 G HA2 0.521 4.481 3.960 0.001 0.000 0.294 165 G HA3 0.521 4.481 3.960 0.001 0.000 0.294 165 G C -2.536 172.368 174.900 0.005 0.000 1.509 165 G CA -0.739 44.373 45.100 0.020 0.000 0.806 165 G HN 0.624 nan 8.290 nan 0.000 0.546 166 Y N -0.489 119.938 120.300 0.212 0.000 2.342 166 Y HA 0.725 5.276 4.550 0.001 0.000 0.334 166 Y C 0.227 176.182 175.900 0.093 0.000 1.067 166 Y CA -0.748 57.486 58.100 0.223 0.000 1.128 166 Y CB 1.870 40.449 38.460 0.199 0.000 1.200 166 Y HN 0.350 nan 8.280 nan 0.000 0.464 167 I N 2.904 123.576 120.570 0.169 0.000 2.433 167 I HA 0.232 4.403 4.170 0.001 0.000 0.292 167 I C -0.825 175.202 176.117 -0.150 0.000 1.001 167 I CA -0.839 60.434 61.300 -0.045 0.000 1.119 167 I CB 1.714 39.622 38.000 -0.153 0.000 1.289 167 I HN 0.502 nan 8.210 nan 0.000 0.438 168 D N 4.809 125.099 120.400 -0.182 0.000 2.414 168 D HA 0.292 4.933 4.640 0.001 0.000 0.232 168 D C 0.081 176.247 176.300 -0.222 0.000 1.070 168 D CA -0.256 53.672 54.000 -0.119 0.000 0.839 168 D CB 0.645 41.439 40.800 -0.009 0.000 1.079 168 D HN 0.248 nan 8.370 nan 0.000 0.521 169 F N 2.041 121.981 119.950 -0.016 0.000 2.811 169 F HA 0.235 4.763 4.527 0.001 0.000 0.301 169 F C 2.159 177.902 175.800 -0.095 0.000 1.151 169 F CA 0.421 58.349 58.000 -0.119 0.000 1.412 169 F CB -0.082 38.829 39.000 -0.149 0.000 1.113 169 F HN 0.676 nan 8.300 nan 0.000 0.579 170 G N 1.336 110.191 108.800 0.092 0.000 2.249 170 G HA2 -0.339 3.622 3.960 0.001 0.000 0.273 170 G HA3 -0.339 3.622 3.960 0.001 0.000 0.273 170 G C 0.284 175.229 174.900 0.074 0.000 1.036 170 G CA 0.753 45.893 45.100 0.067 0.000 0.824 170 G HN 0.501 nan 8.290 nan 0.000 0.504 171 D N -1.858 118.603 120.400 0.101 0.000 2.535 171 D HA 0.411 5.052 4.640 0.001 0.000 0.229 171 D C 1.591 177.931 176.300 0.065 0.000 1.238 171 D CA 0.154 54.202 54.000 0.080 0.000 0.824 171 D CB -0.326 40.531 40.800 0.095 0.000 1.045 171 D HN 1.373 nan 8.370 nan 0.000 0.500 172 G N 0.505 109.341 108.800 0.061 0.000 2.162 172 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 172 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 172 G C 0.504 175.429 174.900 0.042 0.000 0.976 172 G CA 0.587 45.712 45.100 0.041 0.000 0.655 172 G HN 0.860 nan 8.290 nan 0.000 0.533 173 S N -0.009 115.733 115.700 0.070 0.000 2.655 173 S HA 0.708 5.178 4.470 0.001 0.000 0.265 173 S C -1.708 172.924 174.600 0.054 0.000 1.240 173 S CA -0.920 57.321 58.200 0.070 0.000 0.986 173 S CB 1.192 64.460 63.200 0.113 0.000 0.985 173 S HN 0.166 nan 8.310 nan 0.000 0.562 174 P HA 0.152 nan 4.420 nan 0.000 0.269 174 P C -0.347 176.962 177.300 0.014 0.000 1.209 174 P CA -0.478 62.612 63.100 -0.017 0.000 0.776 174 P CB 0.245 31.927 31.700 -0.029 0.000 0.876 175 L N 3.407 124.602 121.223 -0.048 0.000 2.540 175 L HA 0.018 4.358 4.340 0.001 0.000 0.276 175 L C 0.443 177.385 176.870 0.119 0.000 1.212 175 L CA 0.488 55.348 54.840 0.035 0.000 0.893 175 L CB -0.011 42.053 42.059 0.010 0.000 1.138 175 L HN 0.449 nan 8.230 nan 0.000 0.491 176 N N 5.205 123.981 118.700 0.126 0.000 2.498 176 N HA 0.295 5.035 4.740 0.001 0.000 0.287 176 N C -1.129 174.384 175.510 0.004 0.000 1.097 176 N CA -0.216 52.854 53.050 0.033 0.000 0.973 176 N CB 1.829 40.330 38.487 0.023 0.000 1.153 176 N HN 0.418 nan 8.380 nan 0.000 0.472 177 F N 2.119 121.819 119.950 -0.416 0.000 2.520 177 F HA 0.530 5.057 4.527 0.001 0.000 0.322 177 F C -1.418 173.932 175.800 -0.749 0.000 1.103 177 F CA -0.893 56.784 58.000 -0.538 0.000 0.926 177 F CB 1.014 39.762 39.000 -0.421 0.000 1.154 177 F HN 0.312 nan 8.300 nan 0.000 0.453 178 F N 3.508 122.916 119.950 -0.904 0.000 2.529 178 F HA 0.490 5.017 4.527 0.001 0.000 0.320 178 F C -0.145 175.114 175.800 -0.902 0.000 1.118 178 F CA -0.692 56.896 58.000 -0.686 0.000 0.915 178 F CB 2.264 41.032 39.000 -0.387 0.000 1.161 178 F HN 0.476 nan 8.300 nan 0.000 0.445 179 S N 1.810 117.289 115.700 -0.369 0.000 2.689 179 S HA 0.509 4.979 4.470 0.001 0.000 0.306 179 S C -0.999 173.705 174.600 0.173 0.000 1.104 179 S CA -0.763 57.340 58.200 -0.162 0.000 0.973 179 S CB 1.198 64.297 63.200 -0.167 0.000 1.121 179 S HN 0.558 nan 8.310 nan 0.000 0.523 180 Y N 1.311 121.652 120.300 0.069 0.000 2.805 180 Y HA 0.292 4.843 4.550 0.001 0.000 0.331 180 Y C 0.939 176.824 175.900 -0.025 0.000 1.241 180 Y CA 0.726 58.813 58.100 -0.022 0.000 1.546 180 Y CB 0.163 38.603 38.460 -0.032 0.000 1.248 180 Y HN 0.897 nan 8.280 nan 0.000 0.559 181 A N 3.934 126.293 122.820 -0.769 0.000 1.999 181 A HA 0.653 4.974 4.320 0.001 0.000 0.200 181 A C 0.874 177.996 177.584 -0.771 0.000 1.363 181 A CA 0.797 52.518 52.037 -0.527 0.000 0.844 181 A CB -0.280 18.579 19.000 -0.234 0.000 0.954 181 A HN 1.121 nan 8.150 nan 0.000 0.481 182 G N -1.154 107.000 108.800 -1.076 0.000 2.342 182 G HA2 0.476 4.437 3.960 0.001 0.000 0.297 182 G HA3 0.476 4.437 3.960 0.001 0.000 0.297 182 G C -1.583 173.197 174.900 -0.201 0.000 1.313 182 G CA -0.394 44.362 45.100 -0.572 0.000 0.830 182 G HN 0.287 nan 8.290 nan 0.000 0.506 183 K N -0.411 120.073 120.400 0.139 0.000 2.395 183 K HA 0.472 4.792 4.320 0.001 0.000 0.245 183 K C -0.208 176.571 176.600 0.299 0.000 1.017 183 K CA -0.885 55.503 56.287 0.169 0.000 0.852 183 K CB 1.745 34.358 32.500 0.189 0.000 1.311 183 K HN 0.761 nan 8.250 nan 0.000 0.452 184 N N -0.627 118.230 118.700 0.261 0.000 2.364 184 N HA 0.087 4.828 4.740 0.001 0.000 0.264 184 N C 0.592 176.215 175.510 0.189 0.000 1.263 184 N CA -0.232 53.030 53.050 0.354 0.000 0.959 184 N CB 0.458 39.141 38.487 0.326 0.000 1.204 184 N HN 0.620 nan 8.380 nan 0.000 0.550 185 G N -1.650 107.236 108.800 0.145 0.000 3.155 185 G HA2 -0.013 3.948 3.960 0.001 0.000 0.213 185 G HA3 -0.013 3.948 3.960 0.001 0.000 0.213 185 G C 0.032 174.833 174.900 -0.166 0.000 1.196 185 G CA -0.014 45.076 45.100 -0.017 0.000 0.846 185 G HN 0.603 nan 8.290 nan 0.000 0.516 186 H N 0.026 119.104 119.070 0.013 0.000 2.469 186 H HA 0.504 5.060 4.556 0.001 0.000 0.342 186 H C -0.078 175.236 175.328 -0.023 0.000 1.115 186 H CA -0.684 55.361 56.048 -0.005 0.000 1.204 186 H CB 2.029 31.793 29.762 0.004 0.000 1.492 186 H HN 0.149 nan 8.280 nan 0.000 0.499 187 A N 3.716 126.548 122.820 0.020 0.000 2.440 187 A HA 0.222 4.543 4.320 0.001 0.000 0.251 187 A C -0.213 177.371 177.584 0.000 0.000 1.089 187 A CA -0.427 51.552 52.037 -0.096 0.000 0.779 187 A CB -0.458 18.468 19.000 -0.124 0.000 1.022 187 A HN 0.693 nan 8.150 nan 0.000 0.492 188 Y N 0.734 121.066 120.300 0.054 0.000 2.314 188 Y HA 0.676 5.226 4.550 0.001 0.000 0.334 188 Y C 0.431 176.357 175.900 0.043 0.000 1.266 188 Y CA -0.999 57.135 58.100 0.057 0.000 1.391 188 Y CB 0.679 39.177 38.460 0.063 0.000 1.306 188 Y HN 0.603 nan 8.280 nan 0.000 0.558 189 R N 0.692 121.383 120.500 0.319 0.000 2.807 189 R HA 0.329 4.670 4.340 0.001 0.000 0.276 189 R C -1.053 175.324 176.300 0.129 0.000 0.979 189 R CA -1.191 55.025 56.100 0.193 0.000 0.928 189 R CB 2.122 32.477 30.300 0.091 0.000 1.191 189 R HN 0.791 nan 8.270 nan 0.000 0.471 190 S N 2.695 118.446 115.700 0.084 0.000 2.443 190 S HA 0.076 4.547 4.470 0.001 0.000 0.284 190 S C 1.578 176.179 174.600 0.001 0.000 1.206 190 S CA -0.574 57.648 58.200 0.037 0.000 1.074 190 S CB 0.148 63.364 63.200 0.026 0.000 0.963 190 S HN 0.464 nan 8.310 nan 0.000 0.501 191 I N 5.531 126.103 120.570 0.004 0.000 2.439 191 I HA -0.030 4.140 4.170 0.001 0.000 0.251 191 I C 2.477 178.538 176.117 -0.094 0.000 1.139 191 I CA 1.300 62.542 61.300 -0.096 0.000 1.438 191 I CB -1.722 36.173 38.000 -0.175 0.000 1.085 191 I HN 0.800 nan 8.210 nan 0.000 0.427 192 G N 0.995 109.784 108.800 -0.019 0.000 2.422 192 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 192 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 192 G C 1.797 176.671 174.900 -0.043 0.000 1.146 192 G CA 0.861 45.946 45.100 -0.024 0.000 0.769 192 G HN 0.378 nan 8.290 nan 0.000 0.547 193 K N 0.218 120.599 120.400 -0.031 0.000 2.026 193 K HA -0.043 4.277 4.320 0.001 0.000 0.208 193 K C 2.524 179.092 176.600 -0.054 0.000 1.048 193 K CA 1.342 57.612 56.287 -0.028 0.000 0.929 193 K CB -0.323 32.171 32.500 -0.010 0.000 0.713 193 K HN 0.147 nan 8.250 nan 0.000 0.439 194 V N 2.138 122.003 119.914 -0.082 0.000 2.252 194 V HA -0.301 3.819 4.120 0.001 0.000 0.249 194 V C 2.436 178.443 176.094 -0.145 0.000 1.056 194 V CA 1.958 64.191 62.300 -0.112 0.000 1.022 194 V CB -0.470 31.262 31.823 -0.153 0.000 0.641 194 V HN 0.352 nan 8.190 nan 0.000 0.445 195 L N -0.909 120.190 121.223 -0.208 0.000 2.083 195 L HA -0.189 4.152 4.340 0.001 0.000 0.209 195 L C 2.332 179.137 176.870 -0.109 0.000 1.083 195 L CA 1.573 56.266 54.840 -0.246 0.000 0.752 195 L CB -0.470 41.383 42.059 -0.343 0.000 0.899 195 L HN 0.301 nan 8.230 nan 0.000 0.433 196 I N -0.486 120.046 120.570 -0.065 0.000 2.252 196 I HA -0.254 3.917 4.170 0.001 0.000 0.245 196 I C 2.088 178.195 176.117 -0.016 0.000 1.102 196 I CA 1.007 62.295 61.300 -0.020 0.000 1.385 196 I CB -0.353 37.643 38.000 -0.007 0.000 1.064 196 I HN 0.244 nan 8.210 nan 0.000 0.414 197 D N 1.130 121.513 120.400 -0.028 0.000 2.097 197 D HA -0.155 4.486 4.640 0.001 0.000 0.195 197 D C 2.061 178.354 176.300 -0.013 0.000 0.989 197 D CA 1.247 55.236 54.000 -0.018 0.000 0.827 197 D CB -0.298 40.487 40.800 -0.024 0.000 0.966 197 D HN 0.278 nan 8.370 nan 0.000 0.456 198 R N 0.099 120.583 120.500 -0.026 0.000 2.346 198 R HA 0.129 4.469 4.340 0.001 0.000 0.199 198 R C 1.185 177.497 176.300 0.020 0.000 1.015 198 R CA 0.484 56.580 56.100 -0.007 0.000 1.058 198 R CB -0.194 30.091 30.300 -0.024 0.000 0.921 198 R HN 0.143 nan 8.270 nan 0.000 0.475 199 G N 1.504 110.315 108.800 0.018 0.000 2.258 199 G HA2 -0.302 3.658 3.960 0.001 0.000 0.274 199 G HA3 -0.302 3.658 3.960 0.001 0.000 0.274 199 G C 0.650 175.593 174.900 0.071 0.000 1.021 199 G CA 0.560 45.684 45.100 0.040 0.000 0.798 199 G HN 0.418 nan 8.290 nan 0.000 0.507 200 E N -1.367 118.874 120.200 0.068 0.000 2.230 200 E HA 0.157 4.508 4.350 0.001 0.000 0.192 200 E C 0.822 177.525 176.600 0.172 0.000 0.987 200 E CA 1.046 57.531 56.400 0.142 0.000 0.841 200 E CB 0.518 30.274 29.700 0.094 0.000 0.783 200 E HN 0.448 nan 8.360 nan 0.000 0.481 201 V N 1.409 121.387 119.914 0.107 0.000 2.851 201 V HA 0.181 4.302 4.120 0.001 0.000 0.307 201 V C -0.279 175.868 176.094 0.089 0.000 1.129 201 V CA -1.023 61.360 62.300 0.138 0.000 0.932 201 V CB 2.637 34.551 31.823 0.151 0.000 1.024 201 V HN -0.090 nan 8.190 nan 0.000 0.426 202 K N 1.874 122.328 120.400 0.089 0.000 2.382 202 K HA 0.177 4.497 4.320 0.001 0.000 0.275 202 K C 0.623 177.255 176.600 0.052 0.000 1.009 202 K CA -0.379 55.940 56.287 0.055 0.000 0.970 202 K CB 0.983 33.505 32.500 0.035 0.000 0.934 202 K HN 0.532 nan 8.250 nan 0.000 0.479 203 K N 2.186 122.607 120.400 0.035 0.000 2.044 203 K HA -0.211 4.110 4.320 0.001 0.000 0.210 203 K C 1.519 178.140 176.600 0.034 0.000 1.049 203 K CA 1.738 58.043 56.287 0.031 0.000 0.927 203 K CB -0.107 32.405 32.500 0.020 0.000 0.713 203 K HN 0.483 nan 8.250 nan 0.000 0.443 204 E N 0.888 121.103 120.200 0.026 0.000 2.160 204 E HA -0.145 4.206 4.350 0.001 0.000 0.195 204 E C 0.921 177.538 176.600 0.028 0.000 0.991 204 E CA 1.325 57.735 56.400 0.017 0.000 0.810 204 E CB -0.149 29.556 29.700 0.007 0.000 0.742 204 E HN 0.320 nan 8.360 nan 0.000 0.466 205 D N -0.447 119.986 120.400 0.054 0.000 2.349 205 D HA 0.030 4.671 4.640 0.001 0.000 0.214 205 D C 0.245 176.630 176.300 0.143 0.000 1.063 205 D CA -0.097 53.961 54.000 0.096 0.000 0.847 205 D CB 0.029 40.895 40.800 0.109 0.000 0.933 205 D HN 0.162 nan 8.370 nan 0.000 0.513 206 M N 1.852 121.519 119.600 0.112 0.000 2.239 206 M HA 0.119 4.599 4.480 0.001 0.000 0.348 206 M C -0.007 176.366 176.300 0.122 0.000 1.239 206 M CA -0.138 55.232 55.300 0.117 0.000 1.114 206 M CB 0.115 32.759 32.600 0.074 0.000 1.641 206 M HN 0.001 nan 8.290 nan 0.000 0.453 207 S N 4.378 120.163 115.700 0.143 0.000 2.656 207 S HA 0.361 4.832 4.470 0.001 0.000 0.265 207 S C 0.262 174.952 174.600 0.150 0.000 1.110 207 S CA -0.930 57.350 58.200 0.134 0.000 0.821 207 S CB 0.366 63.663 63.200 0.162 0.000 1.099 207 S HN 0.616 nan 8.310 nan 0.000 0.471 208 M N 0.910 120.584 119.600 0.123 0.000 2.159 208 M HA -0.045 4.436 4.480 0.001 0.000 0.263 208 M C 2.113 178.531 176.300 0.197 0.000 1.063 208 M CA 1.703 57.078 55.300 0.125 0.000 1.110 208 M CB -1.722 30.917 32.600 0.066 0.000 1.374 208 M HN 0.730 nan 8.290 nan 0.000 0.411 209 Q N -0.172 119.772 119.800 0.239 0.000 2.096 209 Q HA -0.053 4.288 4.340 0.001 0.000 0.204 209 Q C 2.252 178.478 176.000 0.377 0.000 0.982 209 Q CA 1.960 57.952 55.803 0.316 0.000 0.850 209 Q CB -0.711 28.231 28.738 0.339 0.000 0.901 209 Q HN 0.576 nan 8.270 nan 0.000 0.422 210 A N 0.611 123.657 122.820 0.377 0.000 1.902 210 A HA -0.151 4.170 4.320 0.001 0.000 0.217 210 A C 2.161 179.964 177.584 0.365 0.000 1.181 210 A CA 1.197 53.501 52.037 0.446 0.000 0.623 210 A CB -0.643 18.583 19.000 0.376 0.000 0.818 210 A HN 0.347 nan 8.150 nan 0.000 0.443 211 I N -1.185 119.550 120.570 0.275 0.000 2.315 211 I HA -0.207 3.964 4.170 0.001 0.000 0.248 211 I C 2.691 178.983 176.117 0.292 0.000 1.117 211 I CA 1.452 62.898 61.300 0.243 0.000 1.404 211 I CB -0.312 37.812 38.000 0.207 0.000 1.071 211 I HN 0.391 nan 8.210 nan 0.000 0.419 212 R N 0.263 120.925 120.500 0.271 0.000 2.075 212 R HA -0.243 4.098 4.340 0.001 0.000 0.232 212 R C 2.471 178.884 176.300 0.189 0.000 1.126 212 R CA 1.720 57.959 56.100 0.232 0.000 0.963 212 R CB -0.308 30.132 30.300 0.233 0.000 0.858 212 R HN 0.351 nan 8.270 nan 0.000 0.435 213 H N -0.868 118.252 119.070 0.082 0.000 2.353 213 H HA -0.183 4.373 4.556 0.001 0.000 0.300 213 H C 1.630 176.913 175.328 -0.075 0.000 1.090 213 H CA 2.293 58.252 56.048 -0.148 0.000 1.327 213 H CB -0.527 28.924 29.762 -0.518 0.000 1.383 213 H HN 0.390 nan 8.280 nan 0.000 0.508 214 W N 1.108 122.350 121.300 -0.098 0.000 2.342 214 W HA -0.099 4.562 4.660 0.001 0.000 0.297 214 W C 2.436 178.934 176.519 -0.035 0.000 1.213 214 W CA 2.023 59.323 57.345 -0.075 0.000 1.251 214 W CB -0.539 28.879 29.460 -0.070 0.000 1.136 214 W HN 0.273 nan 8.180 nan 0.000 0.526 215 G N -0.426 108.515 108.800 0.235 0.000 2.534 215 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 215 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 215 G C 1.181 176.031 174.900 -0.083 0.000 1.128 215 G CA 0.854 46.025 45.100 0.118 0.000 0.784 215 G HN 0.439 nan 8.290 nan 0.000 0.542 216 E N -0.126 119.977 120.200 -0.162 0.000 2.400 216 E HA -0.016 4.335 4.350 0.001 0.000 0.195 216 E C 1.986 178.401 176.600 -0.307 0.000 1.012 216 E CA 0.944 57.224 56.400 -0.201 0.000 0.875 216 E CB 0.250 29.842 29.700 -0.180 0.000 0.859 216 E HN 0.469 nan 8.360 nan 0.000 0.498 217 T N -1.610 112.683 114.554 -0.434 0.000 3.186 217 T HA 0.168 4.519 4.350 0.001 0.000 0.257 217 T C -0.107 174.155 174.700 -0.730 0.000 1.029 217 T CA -0.290 61.493 62.100 -0.528 0.000 0.916 217 T CB -0.081 68.413 68.868 -0.624 0.000 1.041 217 T HN -0.029 nan 8.240 nan 0.000 0.562 218 H N 0.774 119.495 119.070 -0.582 0.000 2.928 218 H HA 0.607 5.164 4.556 0.001 0.000 0.371 218 H C -0.119 174.994 175.328 -0.359 0.000 1.186 218 H CA -0.666 55.024 56.048 -0.596 0.000 1.134 218 H CB 1.767 30.838 29.762 -1.152 0.000 1.824 218 H HN 0.244 nan 8.280 nan 0.000 0.554 219 S N 0.202 115.817 115.700 -0.142 0.000 2.589 219 S HA -0.030 4.441 4.470 0.001 0.000 0.265 219 S C 1.395 175.967 174.600 -0.047 0.000 1.342 219 S CA -0.253 57.896 58.200 -0.084 0.000 1.005 219 S CB 1.217 64.384 63.200 -0.054 0.000 0.909 219 S HN 0.858 nan 8.310 nan 0.000 0.555 220 E N 1.794 121.977 120.200 -0.028 0.000 2.085 220 E HA -0.135 4.216 4.350 0.001 0.000 0.194 220 E C 2.001 178.603 176.600 0.004 0.000 0.994 220 E CA 1.932 58.324 56.400 -0.015 0.000 0.801 220 E CB -0.981 28.743 29.700 0.041 0.000 0.743 220 E HN 0.794 nan 8.360 nan 0.000 0.453 221 A N 0.575 123.406 122.820 0.018 0.000 1.902 221 A HA -0.207 4.114 4.320 0.001 0.000 0.217 221 A C 2.124 179.743 177.584 0.058 0.000 1.181 221 A CA 1.781 53.838 52.037 0.034 0.000 0.623 221 A CB -0.634 18.385 19.000 0.031 0.000 0.818 221 A HN 0.401 nan 8.150 nan 0.000 0.443 222 E N -0.542 119.700 120.200 0.071 0.000 2.106 222 E HA -0.096 4.255 4.350 0.001 0.000 0.192 222 E C 1.952 178.704 176.600 0.253 0.000 0.984 222 E CA 1.158 57.649 56.400 0.150 0.000 0.806 222 E CB -0.191 29.587 29.700 0.129 0.000 0.750 222 E HN 0.388 nan 8.360 nan 0.000 0.458 223 V N 1.046 121.070 119.914 0.184 0.000 2.358 223 V HA -0.233 3.888 4.120 0.001 0.000 0.246 223 V C 2.385 178.540 176.094 0.102 0.000 1.047 223 V CA 1.839 64.286 62.300 0.245 0.000 1.035 223 V CB -0.398 31.490 31.823 0.108 0.000 0.658 223 V HN 0.177 nan 8.190 nan 0.000 0.452 224 R N -0.007 120.515 120.500 0.036 0.000 2.092 224 R HA -0.169 4.172 4.340 0.001 0.000 0.231 224 R C 2.411 178.759 176.300 0.081 0.000 1.119 224 R CA 1.501 57.609 56.100 0.014 0.000 0.970 224 R CB -0.258 30.019 30.300 -0.038 0.000 0.864 224 R HN 0.472 nan 8.270 nan 0.000 0.440 225 E N 0.856 121.101 120.200 0.076 0.000 2.051 225 E HA -0.206 4.145 4.350 0.001 0.000 0.192 225 E C 1.885 178.501 176.600 0.026 0.000 0.991 225 E CA 1.198 57.636 56.400 0.064 0.000 0.799 225 E CB -0.185 29.558 29.700 0.073 0.000 0.748 225 E HN 0.310 nan 8.360 nan 0.000 0.449 226 L N 0.648 121.878 121.223 0.011 0.000 1.976 226 L HA -0.165 4.176 4.340 0.001 0.000 0.209 226 L C 2.408 179.186 176.870 -0.154 0.000 1.071 226 L CA 1.431 56.196 54.840 -0.124 0.000 0.746 226 L CB -0.908 40.983 42.059 -0.279 0.000 0.890 226 L HN 0.142 nan 8.230 nan 0.000 0.432 227 L N -0.003 121.145 121.223 -0.125 0.000 2.261 227 L HA -0.186 4.154 4.340 0.001 0.000 0.216 227 L C 2.436 179.270 176.870 -0.059 0.000 1.114 227 L CA 1.519 56.254 54.840 -0.176 0.000 0.777 227 L CB -0.998 41.032 42.059 -0.048 0.000 0.910 227 L HN 0.459 nan 8.230 nan 0.000 0.440 228 E N -1.382 118.837 120.200 0.031 0.000 2.435 228 E HA -0.128 4.223 4.350 0.001 0.000 0.195 228 E C 1.711 178.282 176.600 -0.048 0.000 1.029 228 E CA -0.017 56.388 56.400 0.008 0.000 0.865 228 E CB 0.055 29.796 29.700 0.069 0.000 0.833 228 E HN 0.480 nan 8.360 nan 0.000 0.510 229 Q N 0.680 120.441 119.800 -0.065 0.000 2.364 229 Q HA -0.091 4.249 4.340 0.001 0.000 0.209 229 Q C 0.464 176.433 176.000 -0.052 0.000 0.977 229 Q CA 0.759 56.524 55.803 -0.063 0.000 0.885 229 Q CB -0.374 28.313 28.738 -0.086 0.000 0.941 229 Q HN 0.099 nan 8.270 nan 0.000 0.464 230 N N 1.204 119.864 118.700 -0.067 0.000 2.621 230 N HA 0.109 4.850 4.740 0.001 0.000 0.237 230 N C -2.030 173.471 175.510 -0.014 0.000 0.997 230 N CA -1.876 51.167 53.050 -0.013 0.000 0.918 230 N CB 1.284 39.764 38.487 -0.011 0.000 1.122 230 N HN -0.212 nan 8.380 nan 0.000 0.510 231 P HA -0.069 nan 4.420 nan 0.000 0.230 231 P C 0.244 177.526 177.300 -0.029 0.000 1.158 231 P CA 0.361 63.404 63.100 -0.096 0.000 0.769 231 P CB 0.302 31.937 31.700 -0.109 0.000 0.807 232 S N -0.602 115.162 115.700 0.107 0.000 2.593 232 S HA 0.390 4.860 4.470 0.001 0.000 0.269 232 S C -0.758 173.953 174.600 0.185 0.000 1.334 232 S CA -0.297 58.009 58.200 0.176 0.000 1.015 232 S CB -0.226 63.131 63.200 0.262 0.000 0.912 232 S HN 0.011 nan 8.310 nan 0.000 0.541 233 F N 2.569 122.469 119.950 -0.082 0.000 2.628 233 F HA 0.553 5.081 4.527 0.002 0.000 0.309 233 F C -1.147 174.384 175.800 -0.448 0.000 1.108 233 F CA -0.665 57.187 58.000 -0.248 0.000 0.971 233 F CB 1.375 40.160 39.000 -0.359 0.000 1.279 233 F HN 0.385 nan 8.300 nan 0.000 0.441 234 V N 5.129 124.428 119.914 -1.024 0.000 2.630 234 V HA 0.503 4.623 4.120 0.001 0.000 0.305 234 V C -0.789 174.507 176.094 -1.330 0.000 1.046 234 V CA -0.704 61.027 62.300 -0.949 0.000 0.934 234 V CB 1.779 33.203 31.823 -0.665 0.000 1.003 234 V HN 0.568 nan 8.190 nan 0.000 0.451 235 F N 2.829 122.380 119.950 -0.665 0.000 2.508 235 F HA 0.755 5.283 4.527 0.001 0.000 0.325 235 F C -0.243 175.043 175.800 -0.856 0.000 1.090 235 F CA -0.492 57.191 58.000 -0.527 0.000 0.945 235 F CB 1.610 40.464 39.000 -0.243 0.000 1.156 235 F HN 0.296 nan 8.300 nan 0.000 0.463 236 F N 0.620 120.609 119.950 0.064 0.000 2.671 236 F HA 0.717 5.245 4.527 0.001 0.000 0.373 236 F C -0.543 175.279 175.800 0.038 0.000 1.122 236 F CA -1.108 56.884 58.000 -0.013 0.000 1.082 236 F CB 1.825 40.796 39.000 -0.048 0.000 1.399 236 F HN 0.301 nan 8.300 nan 0.000 0.509 237 K N -0.408 120.177 120.400 0.308 0.000 2.551 237 K HA 0.594 4.915 4.320 0.001 0.000 0.269 237 K C -3.455 173.351 176.600 0.344 0.000 0.949 237 K CA -2.094 54.349 56.287 0.260 0.000 0.849 237 K CB 2.041 34.611 32.500 0.117 0.000 1.411 237 K HN 0.077 nan 8.250 nan 0.000 0.432 238 P HA 0.059 nan 4.420 nan 0.000 0.269 238 P C -1.390 175.890 177.300 -0.032 0.000 1.215 238 P CA -0.059 63.091 63.100 0.084 0.000 0.780 238 P CB 0.705 32.483 31.700 0.130 0.000 0.898 239 Q N 0.975 120.688 119.800 -0.145 0.000 2.391 239 Q HA 0.449 4.790 4.340 0.001 0.000 0.279 239 Q C -1.043 175.013 176.000 0.093 0.000 1.028 239 Q CA -0.680 55.116 55.803 -0.011 0.000 0.836 239 Q CB 1.379 30.093 28.738 -0.039 0.000 1.414 239 Q HN 0.473 nan 8.270 nan 0.000 0.397 240 S N 1.993 117.769 115.700 0.128 0.000 2.572 240 S HA 0.278 4.749 4.470 0.001 0.000 0.279 240 S C -0.080 174.651 174.600 0.218 0.000 1.341 240 S CA -0.610 57.681 58.200 0.152 0.000 1.043 240 S CB 0.221 63.487 63.200 0.110 0.000 0.887 240 S HN 0.532 nan 8.310 nan 0.000 0.516 241 F N 2.079 122.070 119.950 0.067 0.000 2.529 241 F HA 0.437 4.964 4.527 0.001 0.000 0.365 241 F C 0.285 176.057 175.800 -0.047 0.000 1.102 241 F CA 0.236 58.244 58.000 0.014 0.000 1.271 241 F CB -0.043 38.984 39.000 0.044 0.000 1.120 241 F HN 0.880 nan 8.300 nan 0.000 0.579 242 A N 7.694 129.894 122.820 -1.033 0.000 2.427 242 A HA 0.586 4.907 4.320 0.001 0.000 0.298 242 A C -2.723 174.237 177.584 -1.040 0.000 1.036 242 A CA -1.626 49.962 52.037 -0.748 0.000 0.701 242 A CB 0.821 19.573 19.000 -0.413 0.000 1.250 242 A HN 0.577 nan 8.150 nan 0.000 0.412 243 P HA 0.106 nan 4.420 nan 0.000 0.266 243 P C 0.033 177.100 177.300 -0.389 0.000 1.193 243 P CA 0.186 63.023 63.100 -0.439 0.000 0.770 243 P CB 0.449 32.032 31.700 -0.195 0.000 0.836 244 V N 4.060 123.778 119.914 -0.327 0.000 2.540 244 V HA -0.001 4.119 4.120 0.001 0.000 0.297 244 V C 1.021 176.939 176.094 -0.293 0.000 1.024 244 V CA 0.724 62.861 62.300 -0.273 0.000 1.105 244 V CB -0.681 31.006 31.823 -0.226 0.000 0.938 244 V HN 0.537 nan 8.190 nan 0.000 0.482 245 K N 3.074 123.331 120.400 -0.239 0.000 2.395 245 K HA 0.719 5.040 4.320 0.001 0.000 0.247 245 K C 0.309 176.810 176.600 -0.166 0.000 0.973 245 K CA -0.593 55.566 56.287 -0.214 0.000 0.828 245 K CB 2.241 34.644 32.500 -0.161 0.000 1.272 245 K HN 0.740 nan 8.250 nan 0.000 0.439 246 G N -0.379 108.339 108.800 -0.138 0.000 2.557 246 G HA2 0.410 4.371 3.960 0.001 0.000 0.302 246 G HA3 0.410 4.371 3.960 0.001 0.000 0.302 246 G C 0.712 175.588 174.900 -0.040 0.000 1.311 246 G CA -0.219 44.838 45.100 -0.071 0.000 1.030 246 G HN 0.587 nan 8.290 nan 0.000 0.509 247 A N -0.366 122.444 122.820 -0.016 0.000 1.978 247 A HA -0.075 4.246 4.320 0.001 0.000 0.220 247 A C 2.499 180.078 177.584 -0.008 0.000 1.170 247 A CA 2.609 54.639 52.037 -0.012 0.000 0.636 247 A CB -0.775 18.221 19.000 -0.007 0.000 0.810 247 A HN 1.285 nan 8.150 nan 0.000 0.448 248 S N -1.579 114.119 115.700 -0.004 0.000 2.603 248 S HA 0.324 4.795 4.470 0.001 0.000 0.229 248 S C 1.146 175.742 174.600 -0.007 0.000 0.972 248 S CA 1.149 59.352 58.200 0.005 0.000 0.935 248 S CB -0.528 62.684 63.200 0.021 0.000 0.769 248 S HN 2.061 nan 8.310 nan 0.000 0.536 249 A N -0.886 121.918 122.820 -0.027 0.000 2.887 249 A HA -0.107 4.214 4.320 0.001 0.000 0.257 249 A C 0.251 177.801 177.584 -0.055 0.000 1.372 249 A CA 0.757 52.770 52.037 -0.040 0.000 0.879 249 A CB -2.490 16.497 19.000 -0.022 0.000 1.082 249 A HN 0.838 nan 8.150 nan 0.000 0.703 250 V N 0.084 119.958 119.914 -0.066 0.000 2.435 250 V HA 0.482 4.602 4.120 0.001 0.000 0.290 250 V C -2.186 173.803 176.094 -0.175 0.000 1.030 250 V CA -1.840 60.409 62.300 -0.084 0.000 0.881 250 V CB 1.643 33.444 31.823 -0.035 0.000 0.983 250 V HN 0.243 nan 8.190 nan 0.000 0.445 251 P HA 0.125 nan 4.420 nan 0.000 0.263 251 P C -0.560 176.504 177.300 -0.392 0.000 1.195 251 P CA 0.200 63.036 63.100 -0.440 0.000 0.762 251 P CB 0.304 31.532 31.700 -0.788 0.000 0.799 252 L N 3.559 124.569 121.223 -0.355 0.000 2.305 252 L HA 0.305 4.645 4.340 0.001 0.000 0.281 252 L C 0.157 176.964 176.870 -0.106 0.000 1.085 252 L CA -0.748 53.907 54.840 -0.309 0.000 0.813 252 L CB 0.770 42.393 42.059 -0.726 0.000 1.157 252 L HN 0.085 nan 8.230 nan 0.000 0.436 253 V N 2.055 121.987 119.914 0.029 0.000 2.394 253 V HA 0.330 4.450 4.120 0.001 0.000 0.282 253 V C 0.897 177.101 176.094 0.183 0.000 1.031 253 V CA -0.680 61.687 62.300 0.112 0.000 0.881 253 V CB 1.438 33.318 31.823 0.095 0.000 0.982 253 V HN 0.915 nan 8.190 nan 0.000 0.451 254 G N 3.798 112.692 108.800 0.156 0.000 2.225 254 G HA2 0.191 4.152 3.960 0.001 0.000 0.245 254 G HA3 0.191 4.152 3.960 0.001 0.000 0.245 254 G C 0.682 175.597 174.900 0.025 0.000 1.249 254 G CA 0.003 45.128 45.100 0.041 0.000 0.919 254 G HN 0.906 nan 8.290 nan 0.000 0.486 255 R N 0.015 120.518 120.500 0.006 0.000 3.863 255 R HA -0.261 4.080 4.340 0.001 0.000 0.313 255 R C 1.165 177.496 176.300 0.052 0.000 1.202 255 R CA 1.048 57.152 56.100 0.007 0.000 0.852 255 R CB -1.639 28.643 30.300 -0.030 0.000 1.292 255 R HN 0.915 nan 8.270 nan 0.000 0.519 256 A N -0.160 122.715 122.820 0.091 0.000 2.635 256 A HA 0.371 4.692 4.320 0.001 0.000 0.279 256 A C -0.005 177.652 177.584 0.122 0.000 1.122 256 A CA 0.492 52.602 52.037 0.121 0.000 0.965 256 A CB 0.689 19.761 19.000 0.120 0.000 1.221 256 A HN 0.307 nan 8.150 nan 0.000 0.566 257 S N -0.735 115.036 115.700 0.118 0.000 2.537 257 S HA 0.738 5.209 4.470 0.001 0.000 0.270 257 S C -0.729 173.966 174.600 0.157 0.000 1.142 257 S CA -0.072 58.196 58.200 0.114 0.000 0.870 257 S CB 1.440 64.683 63.200 0.073 0.000 1.112 257 S HN 1.486 nan 8.310 nan 0.000 0.466 258 V N -1.535 118.479 119.914 0.166 0.000 3.160 258 V HA 1.042 5.163 4.120 0.001 0.000 0.310 258 V C -0.254 176.012 176.094 0.286 0.000 1.181 258 V CA -0.898 61.559 62.300 0.262 0.000 1.047 258 V CB 1.182 33.118 31.823 0.188 0.000 1.068 258 V HN 1.719 nan 8.190 nan 0.000 0.441 259 A N 1.598 124.620 122.820 0.335 0.000 2.305 259 A HA 0.960 5.280 4.320 0.001 0.000 0.322 259 A C 0.145 177.848 177.584 0.199 0.000 1.187 259 A CA 0.207 52.351 52.037 0.179 0.000 0.825 259 A CB 0.828 19.814 19.000 -0.022 0.000 1.164 259 A HN 2.188 nan 8.150 nan 0.000 0.498 260 S N 0.948 116.740 115.700 0.154 0.000 2.685 260 S HA 0.569 5.040 4.470 0.001 0.000 0.282 260 S C -1.287 173.328 174.600 0.024 0.000 1.159 260 S CA -0.716 57.567 58.200 0.138 0.000 0.833 260 S CB 1.598 65.007 63.200 0.349 0.000 1.151 260 S HN 0.617 nan 8.310 nan 0.000 0.485 261 D N 0.283 120.664 120.400 -0.032 0.000 2.336 261 D HA 0.303 4.943 4.640 0.001 0.000 0.249 261 D C 1.254 177.559 176.300 0.009 0.000 1.213 261 D CA -0.339 53.642 54.000 -0.032 0.000 0.870 261 D CB 0.729 41.490 40.800 -0.064 0.000 1.076 261 D HN 0.530 nan 8.370 nan 0.000 0.483 262 R N 1.797 122.304 120.500 0.013 0.000 2.117 262 R HA -0.156 4.185 4.340 0.001 0.000 0.243 262 R C 1.949 178.258 176.300 0.015 0.000 1.143 262 R CA 1.670 57.782 56.100 0.021 0.000 0.968 262 R CB -0.270 30.037 30.300 0.012 0.000 0.863 262 R HN 0.520 nan 8.270 nan 0.000 0.444 263 S N -0.116 115.588 115.700 0.005 0.000 2.515 263 S HA -0.005 4.466 4.470 0.001 0.000 0.231 263 S C 1.761 176.371 174.600 0.017 0.000 0.987 263 S CA 0.582 58.784 58.200 0.004 0.000 0.936 263 S CB 0.032 63.230 63.200 -0.002 0.000 0.766 263 S HN 0.117 nan 8.310 nan 0.000 0.528 264 I N 0.504 121.094 120.570 0.033 0.000 3.300 264 I HA 0.377 4.548 4.170 0.001 0.000 0.279 264 I C 0.167 176.360 176.117 0.127 0.000 1.172 264 I CA 0.389 61.741 61.300 0.087 0.000 1.431 264 I CB -0.201 37.830 38.000 0.051 0.000 1.240 264 I HN 0.268 nan 8.210 nan 0.000 0.453 265 I N 3.335 123.969 120.570 0.107 0.000 2.563 265 I HA 0.326 4.496 4.170 0.001 0.000 0.276 265 I C -2.544 173.640 176.117 0.112 0.000 1.074 265 I CA -2.152 59.241 61.300 0.154 0.000 1.124 265 I CB 0.715 38.900 38.000 0.308 0.000 1.225 265 I HN -0.210 nan 8.210 nan 0.000 0.482 266 P HA 0.133 nan 4.420 nan 0.000 0.268 266 P C -2.432 174.912 177.300 0.075 0.000 1.208 266 P CA -0.807 62.320 63.100 0.044 0.000 0.777 266 P CB -0.171 31.533 31.700 0.006 0.000 0.875 267 P HA 0.039 nan 4.420 nan 0.000 0.266 267 P C 1.010 178.373 177.300 0.105 0.000 1.195 267 P CA 1.372 64.524 63.100 0.086 0.000 0.768 267 P CB 0.076 31.815 31.700 0.064 0.000 0.838 268 G N 1.216 110.106 108.800 0.149 0.000 2.217 268 G HA2 -0.224 3.737 3.960 0.001 0.000 0.246 268 G HA3 -0.224 3.737 3.960 0.001 0.000 0.246 268 G C 0.331 175.385 174.900 0.257 0.000 0.990 268 G CA 0.090 45.326 45.100 0.227 0.000 0.627 268 G HN 0.607 nan 8.290 nan 0.000 0.522 269 T N 2.466 117.128 114.554 0.180 0.000 2.928 269 T HA 0.455 4.806 4.350 0.001 0.000 0.305 269 T C 0.555 175.401 174.700 0.244 0.000 1.035 269 T CA 1.030 63.234 62.100 0.173 0.000 1.145 269 T CB 1.148 70.098 68.868 0.136 0.000 0.963 269 T HN 0.277 nan 8.240 nan 0.000 0.545 270 T N 4.619 119.338 114.554 0.274 0.000 2.806 270 T HA 0.538 4.889 4.350 0.001 0.000 0.290 270 T C -0.066 174.769 174.700 0.226 0.000 0.966 270 T CA -0.577 61.714 62.100 0.318 0.000 1.060 270 T CB 0.237 69.344 68.868 0.398 0.000 0.927 270 T HN 0.322 nan 8.240 nan 0.000 0.485 271 L N 3.475 124.810 121.223 0.186 0.000 2.365 271 L HA 0.645 4.986 4.340 0.001 0.000 0.273 271 L C -0.905 176.064 176.870 0.165 0.000 1.000 271 L CA -1.229 53.704 54.840 0.155 0.000 0.819 271 L CB 1.776 43.845 42.059 0.018 0.000 1.284 271 L HN 0.375 nan 8.230 nan 0.000 0.418 272 L N 3.083 124.457 121.223 0.253 0.000 2.296 272 L HA 0.910 5.251 4.340 0.001 0.000 0.286 272 L C -0.500 176.621 176.870 0.419 0.000 1.023 272 L CA -0.066 54.946 54.840 0.288 0.000 0.812 272 L CB 1.366 43.600 42.059 0.293 0.000 1.223 272 L HN 0.737 nan 8.230 nan 0.000 0.421 273 A N 3.940 126.959 122.820 0.331 0.000 2.486 273 A HA 0.703 5.023 4.320 0.001 0.000 0.300 273 A C -1.132 176.624 177.584 0.287 0.000 1.048 273 A CA -0.658 51.587 52.037 0.347 0.000 0.696 273 A CB 1.298 20.474 19.000 0.293 0.000 1.278 273 A HN 0.569 nan 8.150 nan 0.000 0.405 274 E N 1.746 122.131 120.200 0.309 0.000 2.014 274 E HA 0.356 4.707 4.350 0.001 0.000 0.275 274 E C -0.755 175.962 176.600 0.196 0.000 0.997 274 E CA -0.124 56.416 56.400 0.233 0.000 0.804 274 E CB 1.302 31.092 29.700 0.150 0.000 1.090 274 E HN 0.373 nan 8.360 nan 0.000 0.401 275 V N 6.232 126.201 119.914 0.091 0.000 2.465 275 V HA 0.220 4.340 4.120 0.001 0.000 0.279 275 V C -1.881 174.248 176.094 0.060 0.000 1.045 275 V CA -1.754 60.463 62.300 -0.139 0.000 0.938 275 V CB 1.268 32.906 31.823 -0.308 0.000 0.986 275 V HN 0.443 nan 8.190 nan 0.000 0.467 276 P HA 0.237 nan 4.420 nan 0.000 0.276 276 P C -0.797 176.431 177.300 -0.120 0.000 1.230 276 P CA -0.112 62.941 63.100 -0.078 0.000 0.776 276 P CB 1.061 32.694 31.700 -0.111 0.000 0.888 277 L N 3.392 124.555 121.223 -0.100 0.000 2.360 277 L HA 0.469 4.809 4.340 0.001 0.000 0.271 277 L C 0.567 177.338 176.870 -0.164 0.000 1.057 277 L CA -1.004 53.752 54.840 -0.141 0.000 0.803 277 L CB 0.753 42.728 42.059 -0.140 0.000 1.207 277 L HN 0.235 nan 8.230 nan 0.000 0.445 278 L N 1.034 122.137 121.223 -0.200 0.000 2.342 278 L HA 0.418 4.759 4.340 0.001 0.000 0.271 278 L C -0.506 176.280 176.870 -0.139 0.000 1.008 278 L CA -1.034 53.678 54.840 -0.213 0.000 0.818 278 L CB 1.897 43.780 42.059 -0.293 0.000 1.296 278 L HN 0.601 nan 8.230 nan 0.000 0.427 279 D N 0.131 120.468 120.400 -0.105 0.000 2.478 279 D HA 0.051 4.691 4.640 0.001 0.000 0.269 279 D C 0.429 176.711 176.300 -0.030 0.000 1.232 279 D CA -0.529 53.429 54.000 -0.070 0.000 1.059 279 D CB 0.381 41.148 40.800 -0.055 0.000 1.104 279 D HN 0.395 nan 8.370 nan 0.000 0.566 280 N N -0.971 117.714 118.700 -0.024 0.000 2.513 280 N HA -0.101 4.640 4.740 0.001 0.000 0.187 280 N C 0.219 175.775 175.510 0.077 0.000 1.056 280 N CA 0.644 53.687 53.050 -0.011 0.000 0.907 280 N CB -0.192 38.268 38.487 -0.046 0.000 0.954 280 N HN 0.312 nan 8.380 nan 0.000 0.445 281 N N -0.194 118.576 118.700 0.116 0.000 2.251 281 N HA 0.142 4.882 4.740 0.001 0.000 0.217 281 N C 0.517 176.216 175.510 0.315 0.000 1.124 281 N CA 0.327 53.521 53.050 0.240 0.000 0.843 281 N CB 0.628 39.246 38.487 0.218 0.000 1.024 281 N HN 0.182 nan 8.380 nan 0.000 0.501 282 G N 1.365 110.267 108.800 0.170 0.000 2.249 282 G HA2 -0.307 3.654 3.960 0.001 0.000 0.273 282 G HA3 -0.307 3.654 3.960 0.001 0.000 0.273 282 G C 0.112 174.932 174.900 -0.135 0.000 1.036 282 G CA 0.479 45.571 45.100 -0.014 0.000 0.824 282 G HN 0.391 nan 8.290 nan 0.000 0.504 283 K N -0.299 120.113 120.400 0.020 0.000 2.164 283 K HA 0.541 4.862 4.320 0.001 0.000 0.258 283 K C 0.110 176.747 176.600 0.062 0.000 0.951 283 K CA -1.259 55.114 56.287 0.143 0.000 0.844 283 K CB 0.965 33.572 32.500 0.179 0.000 1.099 283 K HN 0.113 nan 8.250 nan 0.000 0.435 284 F N 4.892 124.844 119.950 0.003 0.000 2.590 284 F HA -0.080 4.448 4.527 0.001 0.000 0.389 284 F C 1.074 176.826 175.800 -0.080 0.000 1.049 284 F CA -0.078 57.870 58.000 -0.087 0.000 1.199 284 F CB 0.486 39.515 39.000 0.049 0.000 1.058 284 F HN 0.676 nan 8.300 nan 0.000 0.556 285 N N 3.919 122.258 118.700 -0.601 0.000 2.322 285 N HA 0.180 4.921 4.740 0.001 0.000 0.194 285 N C 1.010 176.010 175.510 -0.850 0.000 1.126 285 N CA 0.427 53.135 53.050 -0.570 0.000 0.845 285 N CB 0.663 38.958 38.487 -0.320 0.000 0.976 285 N HN 0.911 nan 8.380 nan 0.000 0.475 286 G N -1.046 106.627 108.800 -1.879 0.000 2.175 286 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 286 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 286 G C -0.386 174.154 174.900 -0.601 0.000 0.982 286 G CA 0.194 44.512 45.100 -1.302 0.000 0.641 286 G HN 0.523 nan 8.290 nan 0.000 0.527 287 Q N -0.988 118.473 119.800 -0.565 0.000 2.351 287 Q HA 0.773 5.113 4.340 0.001 0.000 0.273 287 Q C -1.093 174.714 176.000 -0.322 0.000 1.077 287 Q CA -0.937 54.724 55.803 -0.238 0.000 0.843 287 Q CB 1.710 30.363 28.738 -0.142 0.000 1.367 287 Q HN 0.348 nan 8.270 nan 0.000 0.449 288 Y N -0.519 119.857 120.300 0.127 0.000 2.553 288 Y HA 0.383 4.933 4.550 0.001 0.000 0.347 288 Y C -0.471 175.460 175.900 0.053 0.000 1.019 288 Y CA -0.972 57.193 58.100 0.107 0.000 1.032 288 Y CB 2.052 40.592 38.460 0.132 0.000 1.284 288 Y HN 0.450 nan 8.280 nan 0.000 0.466 289 E N 1.829 122.136 120.200 0.178 0.000 2.199 289 E HA 0.409 4.760 4.350 0.001 0.000 0.269 289 E C -1.608 175.054 176.600 0.103 0.000 0.899 289 E CA -1.162 55.295 56.400 0.095 0.000 0.772 289 E CB 2.646 32.361 29.700 0.025 0.000 1.155 289 E HN 0.362 nan 8.360 nan 0.000 0.408 290 L N 3.796 125.072 121.223 0.089 0.000 2.260 290 L HA 0.341 4.681 4.340 0.001 0.000 0.289 290 L C -0.670 176.233 176.870 0.055 0.000 1.057 290 L CA 0.336 55.233 54.840 0.095 0.000 0.811 290 L CB 0.165 42.273 42.059 0.082 0.000 1.184 290 L HN 0.468 nan 8.230 nan 0.000 0.429 291 R N 4.311 124.850 120.500 0.065 0.000 2.808 291 R HA 0.645 4.986 4.340 0.001 0.000 0.272 291 R C -1.476 174.851 176.300 0.044 0.000 0.995 291 R CA -1.013 55.108 56.100 0.034 0.000 0.917 291 R CB 1.884 32.197 30.300 0.021 0.000 1.217 291 R HN 0.511 nan 8.270 nan 0.000 0.471 292 L N 2.635 123.857 121.223 -0.001 0.000 2.317 292 L HA 0.605 4.945 4.340 0.001 0.000 0.281 292 L C -0.409 176.529 176.870 0.114 0.000 1.024 292 L CA -0.324 54.488 54.840 -0.047 0.000 0.810 292 L CB 1.381 43.177 42.059 -0.438 0.000 1.240 292 L HN 0.447 nan 8.230 nan 0.000 0.427 293 M N 2.789 122.482 119.600 0.155 0.000 2.569 293 M HA 0.577 5.058 4.480 0.001 0.000 0.279 293 M C -1.426 174.996 176.300 0.203 0.000 1.253 293 M CA -0.826 54.583 55.300 0.182 0.000 0.867 293 M CB 2.806 35.456 32.600 0.084 0.000 1.727 293 M HN 0.115 nan 8.290 nan 0.000 0.467 294 V N 1.076 121.092 119.914 0.170 0.000 2.656 294 V HA 0.671 4.792 4.120 0.001 0.000 0.307 294 V C -0.189 175.976 176.094 0.120 0.000 1.051 294 V CA -1.029 61.367 62.300 0.160 0.000 0.893 294 V CB 1.799 33.691 31.823 0.116 0.000 0.999 294 V HN 0.952 nan 8.190 nan 0.000 0.426 295 A N 5.006 127.907 122.820 0.136 0.000 2.438 295 A HA 0.617 4.938 4.320 0.001 0.000 0.280 295 A C 0.227 177.885 177.584 0.122 0.000 1.160 295 A CA 0.209 52.334 52.037 0.146 0.000 0.821 295 A CB -0.329 18.784 19.000 0.188 0.000 1.101 295 A HN 0.895 nan 8.150 nan 0.000 0.515 296 L N 1.611 122.895 121.223 0.103 0.000 3.333 296 L HA 0.342 4.682 4.340 0.001 0.000 0.299 296 L C -0.301 176.599 176.870 0.050 0.000 1.256 296 L CA 0.018 54.896 54.840 0.064 0.000 1.037 296 L CB 0.379 42.455 42.059 0.028 0.000 1.423 296 L HN 0.676 nan 8.230 nan 0.000 0.605 297 D N -0.316 120.131 120.400 0.078 0.000 2.665 297 D HA 0.598 5.238 4.640 0.001 0.000 0.287 297 D C -1.114 175.211 176.300 0.042 0.000 1.266 297 D CA -0.163 53.873 54.000 0.060 0.000 0.830 297 D CB 2.810 43.677 40.800 0.113 0.000 1.356 297 D HN -0.174 nan 8.370 nan 0.000 0.437 298 V N -2.205 117.704 119.914 -0.008 0.000 3.167 298 V HA 1.093 5.214 4.120 0.001 0.000 0.310 298 V C -0.163 175.868 176.094 -0.106 0.000 1.207 298 V CA -0.449 61.826 62.300 -0.041 0.000 1.059 298 V CB 1.557 33.363 31.823 -0.029 0.000 1.079 298 V HN 0.763 nan 8.190 nan 0.000 0.446 299 G N -0.964 107.764 108.800 -0.120 0.000 2.733 299 G HA2 0.560 4.521 3.960 0.001 0.000 0.297 299 G HA3 0.560 4.521 3.960 0.001 0.000 0.297 299 G C 0.465 175.302 174.900 -0.105 0.000 1.422 299 G CA 0.008 45.017 45.100 -0.152 0.000 0.942 299 G HN 1.356 nan 8.290 nan 0.000 0.510 300 G N 0.391 109.139 108.800 -0.087 0.000 2.475 300 G HA2 0.155 4.116 3.960 0.001 0.000 0.220 300 G HA3 0.155 4.116 3.960 0.001 0.000 0.220 300 G C 1.280 176.152 174.900 -0.046 0.000 1.125 300 G CA 1.851 46.916 45.100 -0.059 0.000 0.755 300 G HN 1.475 nan 8.290 nan 0.000 0.565 301 A N -0.245 122.544 122.820 -0.051 0.000 2.574 301 A HA 0.553 4.874 4.320 0.001 0.000 0.283 301 A C 0.144 177.715 177.584 -0.022 0.000 1.270 301 A CA -0.353 51.675 52.037 -0.015 0.000 0.945 301 A CB 0.312 19.322 19.000 0.018 0.000 1.127 301 A HN 0.151 nan 8.150 nan 0.000 0.522 302 I N 1.688 122.192 120.570 -0.109 0.000 2.310 302 I HA 0.354 4.525 4.170 0.001 0.000 0.287 302 I C -0.573 175.472 176.117 -0.120 0.000 1.073 302 I CA -0.029 61.135 61.300 -0.227 0.000 1.216 302 I CB 0.259 38.074 38.000 -0.308 0.000 1.415 302 I HN 0.073 nan 8.210 nan 0.000 0.480 303 K N 3.206 123.582 120.400 -0.040 0.000 2.395 303 K HA 0.763 5.084 4.320 0.001 0.000 0.247 303 K C 0.542 177.108 176.600 -0.055 0.000 0.973 303 K CA -0.314 55.948 56.287 -0.041 0.000 0.828 303 K CB 2.094 34.584 32.500 -0.016 0.000 1.272 303 K HN 0.652 nan 8.250 nan 0.000 0.439 304 G N 1.497 110.248 108.800 -0.081 0.000 2.550 304 G HA2 -0.329 3.631 3.960 0.001 0.000 0.277 304 G HA3 -0.329 3.631 3.960 0.001 0.000 0.277 304 G C -0.163 174.610 174.900 -0.211 0.000 1.190 304 G CA -0.020 45.012 45.100 -0.114 0.000 0.971 304 G HN 0.556 nan 8.290 nan 0.000 0.559 305 Q N 0.904 120.549 119.800 -0.259 0.000 2.242 305 Q HA 0.162 4.502 4.340 0.001 0.000 0.246 305 Q C 0.554 176.243 176.000 -0.517 0.000 0.883 305 Q CA 0.008 55.551 55.803 -0.434 0.000 0.984 305 Q CB 0.171 28.685 28.738 -0.373 0.000 1.096 305 Q HN 0.676 nan 8.270 nan 0.000 0.452 306 H N -0.499 118.247 119.070 -0.540 0.000 2.489 306 H HA 0.352 4.909 4.556 0.001 0.000 0.322 306 H C -1.215 173.801 175.328 -0.520 0.000 1.091 306 H CA -0.524 55.262 56.048 -0.436 0.000 1.291 306 H CB 0.589 30.215 29.762 -0.228 0.000 1.436 306 H HN 0.018 nan 8.280 nan 0.000 0.480 307 F N 2.493 122.437 119.950 -0.010 0.000 2.520 307 F HA 0.517 5.045 4.527 0.001 0.000 0.322 307 F C -0.265 175.575 175.800 0.065 0.000 1.103 307 F CA -0.980 56.980 58.000 -0.065 0.000 0.926 307 F CB 2.072 41.029 39.000 -0.072 0.000 1.154 307 F HN 0.586 nan 8.300 nan 0.000 0.453 308 A N 4.811 127.806 122.820 0.290 0.000 2.291 308 A HA 0.708 5.028 4.320 0.001 0.000 0.311 308 A C -0.695 177.217 177.584 0.548 0.000 1.224 308 A CA -0.558 51.681 52.037 0.337 0.000 0.821 308 A CB 0.260 19.302 19.000 0.069 0.000 1.172 308 A HN 0.735 nan 8.150 nan 0.000 0.494 309 I N 2.454 123.316 120.570 0.486 0.000 2.371 309 I HA 0.085 4.256 4.170 0.001 0.000 0.290 309 I C -0.231 175.987 176.117 0.169 0.000 1.028 309 I CA -0.319 61.173 61.300 0.319 0.000 1.345 309 I CB 0.799 38.894 38.000 0.158 0.000 1.407 309 I HN 0.744 nan 8.210 nan 0.000 0.501 310 Y N 6.522 126.734 120.300 -0.145 0.000 2.480 310 Y HA 0.035 4.585 4.550 0.001 0.000 0.341 310 Y C 1.263 177.015 175.900 -0.247 0.000 1.031 310 Y CA -0.080 57.677 58.100 -0.571 0.000 1.295 310 Y CB 0.600 38.754 38.460 -0.511 0.000 1.162 310 Y HN 0.573 nan 8.280 nan 0.000 0.523 311 Q N 4.701 124.119 119.800 -0.638 0.000 2.389 311 Q HA 0.228 4.568 4.340 0.001 0.000 0.204 311 Q C 0.931 176.598 176.000 -0.555 0.000 0.944 311 Q CA 0.877 56.416 55.803 -0.440 0.000 0.908 311 Q CB 0.500 29.070 28.738 -0.281 0.000 1.002 311 Q HN 1.086 nan 8.270 nan 0.000 0.493 312 G N 0.788 108.921 108.800 -1.111 0.000 2.306 312 G HA2 -0.121 3.839 3.960 0.001 0.000 0.262 312 G HA3 -0.121 3.839 3.960 0.001 0.000 0.262 312 G C -1.418 173.236 174.900 -0.410 0.000 1.263 312 G CA -0.407 44.272 45.100 -0.703 0.000 1.088 312 G HN 0.185 nan 8.290 nan 0.000 0.489 313 I N 0.879 121.368 120.570 -0.135 0.000 2.562 313 I HA 0.680 4.851 4.170 0.001 0.000 0.301 313 I C 0.727 176.854 176.117 0.017 0.000 1.003 313 I CA 0.793 62.075 61.300 -0.031 0.000 1.127 313 I CB 1.556 39.514 38.000 -0.069 0.000 1.304 313 I HN 2.663 nan 8.210 nan 0.000 0.446 314 G N 5.825 114.686 108.800 0.102 0.000 2.685 314 G HA2 -0.154 3.807 3.960 0.001 0.000 0.387 314 G HA3 -0.154 3.807 3.960 0.001 0.000 0.387 314 G C -2.646 172.270 174.900 0.026 0.000 1.324 314 G CA -0.383 44.760 45.100 0.072 0.000 0.878 314 G HN 0.475 nan 8.290 nan 0.000 0.527 315 P HA -0.045 nan 4.420 nan 0.000 0.215 315 P C 1.713 178.823 177.300 -0.316 0.000 1.157 315 P CA 1.834 64.822 63.100 -0.187 0.000 0.868 315 P CB 0.101 31.774 31.700 -0.045 0.000 0.788 316 E N -0.393 119.743 120.200 -0.107 0.000 2.077 316 E HA -0.155 4.195 4.350 0.001 0.000 0.193 316 E C 2.119 178.613 176.600 -0.177 0.000 0.989 316 E CA 1.570 57.944 56.400 -0.043 0.000 0.800 316 E CB -1.143 28.546 29.700 -0.018 0.000 0.746 316 E HN 0.160 nan 8.360 nan 0.000 0.452 317 A N 1.162 123.837 122.820 -0.242 0.000 1.908 317 A HA -0.100 4.220 4.320 0.001 0.000 0.218 317 A C 2.505 179.705 177.584 -0.640 0.000 1.181 317 A CA 2.013 53.855 52.037 -0.324 0.000 0.627 317 A CB -1.123 17.743 19.000 -0.224 0.000 0.818 317 A HN 0.342 nan 8.150 nan 0.000 0.445 318 G N -1.141 107.001 108.800 -1.097 0.000 2.446 318 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 318 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 318 G C 1.466 175.963 174.900 -0.671 0.000 1.168 318 G CA 1.133 45.296 45.100 -1.562 0.000 0.771 318 G HN 0.664 nan 8.290 nan 0.000 0.551 319 H N 0.522 119.408 119.070 -0.307 0.000 2.421 319 H HA 0.042 4.599 4.556 0.001 0.000 0.298 319 H C 2.717 177.963 175.328 -0.136 0.000 1.087 319 H CA 1.095 57.054 56.048 -0.149 0.000 1.330 319 H CB -0.023 29.677 29.762 -0.104 0.000 1.388 319 H HN 0.338 nan 8.280 nan 0.000 0.526 320 R N 0.259 120.710 120.500 -0.081 0.000 2.193 320 R HA 0.087 4.428 4.340 0.001 0.000 0.213 320 R C 2.436 178.670 176.300 -0.110 0.000 1.055 320 R CA 0.608 56.647 56.100 -0.101 0.000 0.995 320 R CB 0.026 30.253 30.300 -0.123 0.000 0.893 320 R HN 0.191 nan 8.270 nan 0.000 0.459 321 A N 1.296 124.041 122.820 -0.126 0.000 1.883 321 A HA 0.034 4.355 4.320 0.001 0.000 0.217 321 A C 1.210 178.809 177.584 0.025 0.000 1.186 321 A CA 1.607 53.626 52.037 -0.029 0.000 0.624 321 A CB -0.758 18.244 19.000 0.005 0.000 0.822 321 A HN 0.482 nan 8.150 nan 0.000 0.444 322 G N -2.985 105.839 108.800 0.041 0.000 2.757 322 G HA2 -0.105 3.855 3.960 0.001 0.000 0.638 322 G HA3 -0.105 3.855 3.960 0.001 0.000 0.638 322 G C 0.121 175.127 174.900 0.176 0.000 1.344 322 G CA 0.110 45.217 45.100 0.012 0.000 0.855 322 G HN 1.463 nan 8.290 nan 0.000 0.537 323 W N -1.246 120.005 121.300 -0.082 0.000 1.762 323 W HA 0.563 5.224 4.660 0.001 0.000 0.260 323 W C -0.226 176.374 176.519 0.134 0.000 0.846 323 W CA -0.129 57.240 57.345 0.039 0.000 1.326 323 W CB -0.741 28.739 29.460 0.034 0.000 1.010 323 W HN 1.295 nan 8.180 nan 0.000 0.482 324 Y N -0.571 119.601 120.300 -0.213 0.000 2.641 324 Y HA 0.475 5.025 4.550 0.001 0.000 0.333 324 Y C -0.218 175.457 175.900 -0.375 0.000 1.174 324 Y CA -2.179 55.757 58.100 -0.273 0.000 1.057 324 Y CB -0.616 37.572 38.460 -0.454 0.000 1.322 324 Y HN -0.215 nan 8.280 nan 0.000 0.457 325 N N 1.834 120.461 118.700 -0.123 0.000 2.329 325 N HA 0.104 4.845 4.740 0.001 0.000 0.237 325 N C -0.966 174.129 175.510 -0.692 0.000 1.258 325 N CA 0.793 53.645 53.050 -0.331 0.000 0.866 325 N CB -0.008 38.299 38.487 -0.300 0.000 1.102 325 N HN 0.851 nan 8.380 nan 0.000 0.440 326 H N -0.892 117.928 119.070 -0.418 0.000 2.990 326 H HA 0.467 5.023 4.556 0.001 0.000 0.343 326 H C -1.198 173.769 175.328 -0.601 0.000 1.270 326 H CA -0.532 55.326 56.048 -0.316 0.000 1.118 326 H CB 1.087 30.750 29.762 -0.164 0.000 1.861 326 H HN 0.429 nan 8.280 nan 0.000 0.544 327 Y N -0.710 119.679 120.300 0.148 0.000 2.524 327 Y HA 0.661 5.212 4.550 0.001 0.000 0.347 327 Y C 0.508 176.540 175.900 0.219 0.000 1.005 327 Y CA -0.671 57.523 58.100 0.156 0.000 1.025 327 Y CB 2.448 40.905 38.460 -0.005 0.000 1.275 327 Y HN 0.844 nan 8.280 nan 0.000 0.460 328 G N 1.125 110.211 108.800 0.476 0.000 2.870 328 G HA2 0.774 4.735 3.960 0.001 0.000 0.299 328 G HA3 0.774 4.735 3.960 0.001 0.000 0.299 328 G C -1.732 173.277 174.900 0.182 0.000 1.324 328 G CA -1.169 44.153 45.100 0.370 0.000 0.808 328 G HN 0.406 nan 8.290 nan 0.000 0.535 329 R N -1.595 118.927 120.500 0.036 0.000 2.778 329 R HA 0.776 5.117 4.340 0.001 0.000 0.277 329 R C -0.918 175.200 176.300 -0.304 0.000 0.977 329 R CA -0.508 55.421 56.100 -0.286 0.000 0.950 329 R CB 2.304 32.283 30.300 -0.534 0.000 1.165 329 R HN 0.377 nan 8.270 nan 0.000 0.474 330 V N 1.402 120.995 119.914 -0.534 0.000 2.888 330 V HA 0.509 4.630 4.120 0.001 0.000 0.309 330 V C -1.177 174.704 176.094 -0.356 0.000 1.114 330 V CA -0.935 61.237 62.300 -0.213 0.000 0.940 330 V CB 2.168 34.054 31.823 0.104 0.000 1.021 330 V HN 0.614 nan 8.190 nan 0.000 0.426 331 W N 2.632 124.027 121.300 0.159 0.000 2.600 331 W HA 0.585 5.246 4.660 0.001 0.000 0.325 331 W C -0.754 175.892 176.519 0.211 0.000 1.034 331 W CA -0.739 56.712 57.345 0.177 0.000 1.226 331 W CB 2.105 31.634 29.460 0.116 0.000 1.379 331 W HN 0.290 nan 8.180 nan 0.000 0.466 332 V N 5.266 125.463 119.914 0.472 0.000 2.508 332 V HA 0.154 4.275 4.120 0.001 0.000 0.281 332 V C 0.390 176.701 176.094 0.362 0.000 1.041 332 V CA -0.193 62.327 62.300 0.367 0.000 1.016 332 V CB 0.737 32.732 31.823 0.287 0.000 0.984 332 V HN 0.276 nan 8.190 nan 0.000 0.478 333 L N 6.552 127.931 121.223 0.260 0.000 2.275 333 L HA 0.596 4.937 4.340 0.001 0.000 0.288 333 L C 0.094 177.070 176.870 0.177 0.000 1.046 333 L CA -0.300 54.665 54.840 0.208 0.000 0.805 333 L CB 0.953 43.098 42.059 0.143 0.000 1.193 333 L HN 0.624 nan 8.230 nan 0.000 0.426 334 K N 1.015 121.531 120.400 0.193 0.000 2.495 334 K HA 0.612 4.932 4.320 0.001 0.000 0.268 334 K C -0.907 175.767 176.600 0.122 0.000 1.008 334 K CA -0.833 55.532 56.287 0.131 0.000 0.882 334 K CB 2.668 35.233 32.500 0.108 0.000 1.443 334 K HN 0.597 nan 8.250 nan 0.000 0.447 335 T N -1.397 113.203 114.554 0.076 0.000 2.815 335 T HA 0.581 4.931 4.350 0.001 0.000 0.289 335 T C -0.200 174.536 174.700 0.062 0.000 1.000 335 T CA -0.922 61.216 62.100 0.064 0.000 0.958 335 T CB 1.383 70.276 68.868 0.041 0.000 0.944 335 T HN 0.607 nan 8.240 nan 0.000 0.442 336 A N 6.019 128.886 122.820 0.079 0.000 2.545 336 A HA 0.504 4.825 4.320 0.001 0.000 0.253 336 A C -0.527 177.079 177.584 0.037 0.000 1.074 336 A CA -0.889 51.192 52.037 0.073 0.000 0.760 336 A CB -0.773 18.272 19.000 0.075 0.000 1.005 336 A HN 0.864 nan 8.150 nan 0.000 0.506 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.105 63.100 0.009 0.000 0.800 337 P CB 0.000 31.699 31.700 -0.001 0.000 0.726