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 1zow_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVGIKGFGA YAPEKIIDNA YFEQFLDTSD EWISKMTGIK ERHWADDDQD DATA SEQUENCE TSDLAYEASV KAIADAGIQP EDIDMIIVAT ATGDMPFPTV ANMLQERLGT DATA SEQUENCE GKVASMDQLA ACSGFMYSMI TAKQYVQSGD YHNILVVGAD KLSKITDLTD DATA SEQUENCE RSTAVLFGDG AGAVIIGEVS EGRGIISYEM GSDGTGGKHL YLDKDTGKLK DATA SEQUENCE MNGREVFKFA VRIMGDASTR VVEKANLTSD DIDLFIPHQA NIRIMESARE DATA SEQUENCE RLGISKDKMS VSVNKYGNTS AASIPLSIDQ ELKNGKLKDD DTIVLVGFGG DATA SEQUENCE GLTWGAMTIK WG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 N N 3.452 122.160 118.700 0.013 0.000 2.462 2 N HA 0.449 5.188 4.740 -0.002 0.000 0.242 2 N C -1.305 174.207 175.510 0.002 0.000 1.010 2 N CA -0.219 52.836 53.050 0.008 0.000 0.939 2 N CB 1.700 40.189 38.487 0.003 0.000 1.127 2 N HN 0.360 nan 8.380 nan 0.000 0.509 3 V N 0.864 120.778 119.914 -0.000 0.000 2.459 3 V HA 0.862 4.981 4.120 -0.002 0.000 0.295 3 V C 0.745 176.822 176.094 -0.028 0.000 1.029 3 V CA -0.503 61.791 62.300 -0.011 0.000 0.874 3 V CB 1.505 33.322 31.823 -0.010 0.000 0.985 3 V HN 0.804 nan 8.190 nan 0.000 0.438 4 G N 3.443 112.214 108.800 -0.049 0.000 2.753 4 G HA2 0.597 4.556 3.960 -0.002 0.000 0.303 4 G HA3 0.597 4.556 3.960 -0.002 0.000 0.303 4 G C -1.316 173.519 174.900 -0.109 0.000 1.242 4 G CA -0.797 44.256 45.100 -0.079 0.000 0.810 4 G HN 0.527 nan 8.290 nan 0.000 0.515 5 I N 1.463 121.923 120.570 -0.182 0.000 2.301 5 I HA 0.226 4.395 4.170 -0.002 0.000 0.292 5 I C 1.008 176.984 176.117 -0.235 0.000 1.046 5 I CA -0.195 60.980 61.300 -0.209 0.000 1.282 5 I CB 1.621 39.428 38.000 -0.322 0.000 1.409 5 I HN 0.474 nan 8.210 nan 0.000 0.484 6 K N 4.160 124.485 120.400 -0.125 0.000 2.314 6 K HA 0.210 4.528 4.320 -0.002 0.000 0.198 6 K C 0.797 177.356 176.600 -0.068 0.000 1.045 6 K CA 0.041 56.271 56.287 -0.096 0.000 0.988 6 K CB 0.464 32.936 32.500 -0.046 0.000 0.783 6 K HN 0.799 nan 8.250 nan 0.000 0.484 7 G N 0.521 109.302 108.800 -0.032 0.000 2.720 7 G HA2 0.496 4.454 3.960 -0.002 0.000 0.295 7 G HA3 0.496 4.454 3.960 -0.002 0.000 0.295 7 G C -2.155 172.832 174.900 0.145 0.000 1.437 7 G CA -0.596 44.527 45.100 0.039 0.000 0.886 7 G HN 0.048 nan 8.290 nan 0.000 0.509 8 F N 0.596 120.572 119.950 0.042 0.000 2.601 8 F HA 0.830 5.355 4.527 -0.003 0.000 0.309 8 F C -0.116 175.743 175.800 0.097 0.000 1.089 8 F CA -0.065 58.004 58.000 0.114 0.000 0.940 8 F CB 2.449 41.592 39.000 0.239 0.000 1.273 8 F HN 0.987 nan 8.300 nan 0.000 0.450 9 G N 2.188 110.320 108.800 -1.113 0.000 2.732 9 G HA2 0.767 4.725 3.960 -0.002 0.000 0.296 9 G HA3 0.767 4.725 3.960 -0.002 0.000 0.296 9 G C -2.434 171.933 174.900 -0.888 0.000 1.448 9 G CA -0.298 44.353 45.100 -0.749 0.000 0.911 9 G HN 1.176 nan 8.290 nan 0.000 0.528 10 A N 0.117 122.664 122.820 -0.456 0.000 2.556 10 A HA 0.916 5.235 4.320 -0.002 0.000 0.294 10 A C -2.028 175.524 177.584 -0.053 0.000 1.091 10 A CA -0.787 51.085 52.037 -0.275 0.000 0.704 10 A CB 2.107 21.002 19.000 -0.175 0.000 1.300 10 A HN 1.861 nan 8.150 nan 0.000 0.406 11 Y N 0.041 120.219 120.300 -0.204 0.000 2.442 11 Y HA 0.611 5.159 4.550 -0.003 0.000 0.330 11 Y C -0.601 175.196 175.900 -0.172 0.000 1.100 11 Y CA -0.118 57.894 58.100 -0.146 0.000 1.034 11 Y CB 1.697 40.092 38.460 -0.108 0.000 1.285 11 Y HN 1.255 nan 8.280 nan 0.000 0.440 12 A N 7.704 129.920 122.820 -1.006 0.000 2.371 12 A HA 0.824 5.143 4.320 -0.002 0.000 0.311 12 A C -2.946 174.096 177.584 -0.903 0.000 1.068 12 A CA -1.938 49.637 52.037 -0.769 0.000 0.744 12 A CB 1.460 20.025 19.000 -0.725 0.000 1.239 12 A HN 0.464 nan 8.150 nan 0.000 0.435 13 P HA 0.051 nan 4.420 nan 0.000 0.273 13 P C 0.509 177.887 177.300 0.131 0.000 1.250 13 P CA -0.023 63.057 63.100 -0.032 0.000 0.793 13 P CB 0.910 32.709 31.700 0.166 0.000 1.011 14 E N 1.355 121.641 120.200 0.144 0.000 2.017 14 E HA -0.186 4.162 4.350 -0.002 0.000 0.193 14 E C 0.684 177.322 176.600 0.064 0.000 0.997 14 E CA 0.914 57.386 56.400 0.120 0.000 0.804 14 E CB -0.196 29.568 29.700 0.107 0.000 0.757 14 E HN 0.322 nan 8.360 nan 0.000 0.448 15 K N 1.397 121.831 120.400 0.057 0.000 2.430 15 K HA 0.023 4.342 4.320 -0.002 0.000 0.280 15 K C -0.735 175.772 176.600 -0.156 0.000 1.063 15 K CA 0.093 56.367 56.287 -0.021 0.000 1.071 15 K CB 0.148 32.669 32.500 0.034 0.000 0.899 15 K HN 0.143 nan 8.250 nan 0.000 0.473 16 I N 6.228 126.639 120.570 -0.265 0.000 2.336 16 I HA 0.224 4.393 4.170 -0.002 0.000 0.292 16 I C -0.162 175.701 176.117 -0.422 0.000 0.991 16 I CA -0.902 60.135 61.300 -0.440 0.000 1.227 16 I CB 1.302 39.037 38.000 -0.441 0.000 1.366 16 I HN 0.446 nan 8.210 nan 0.000 0.466 17 I N 5.561 125.798 120.570 -0.554 0.000 2.330 17 I HA 0.269 4.438 4.170 -0.002 0.000 0.289 17 I C -0.027 175.828 176.117 -0.438 0.000 1.001 17 I CA -0.443 60.435 61.300 -0.703 0.000 1.193 17 I CB 0.937 38.166 38.000 -1.285 0.000 1.345 17 I HN 0.480 nan 8.210 nan 0.000 0.461 18 D N 4.933 125.155 120.400 -0.296 0.000 2.387 18 D HA 0.167 4.805 4.640 -0.002 0.000 0.251 18 D C 1.027 177.322 176.300 -0.008 0.000 1.141 18 D CA -0.440 53.485 54.000 -0.125 0.000 0.987 18 D CB 0.941 41.696 40.800 -0.076 0.000 1.116 18 D HN 0.286 nan 8.370 nan 0.000 0.491 19 N N 0.351 119.110 118.700 0.098 0.000 2.166 19 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 19 N C 1.553 177.230 175.510 0.278 0.000 1.019 19 N CA 1.000 54.210 53.050 0.267 0.000 0.856 19 N CB -0.364 38.228 38.487 0.175 0.000 0.993 19 N HN 0.495 nan 8.380 nan 0.000 0.426 20 A N -0.036 122.858 122.820 0.122 0.000 2.131 20 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 20 A C 2.006 179.607 177.584 0.028 0.000 1.158 20 A CA 0.807 52.887 52.037 0.072 0.000 0.665 20 A CB -0.891 18.119 19.000 0.017 0.000 0.795 20 A HN 0.486 nan 8.150 nan 0.000 0.460 21 Y N -0.478 119.711 120.300 -0.186 0.000 2.224 21 Y HA -0.223 4.326 4.550 -0.002 0.000 0.289 21 Y C 1.642 177.328 175.900 -0.356 0.000 1.146 21 Y CA 1.957 59.847 58.100 -0.349 0.000 1.182 21 Y CB -0.307 37.816 38.460 -0.562 0.000 0.983 21 Y HN 0.302 nan 8.280 nan 0.000 0.524 22 F N 0.720 120.792 119.950 0.203 0.000 2.325 22 F HA -0.083 4.443 4.527 -0.002 0.000 0.299 22 F C 2.075 177.867 175.800 -0.014 0.000 1.090 22 F CA 1.359 59.476 58.000 0.195 0.000 1.392 22 F CB -0.593 38.575 39.000 0.279 0.000 1.053 22 F HN 0.089 nan 8.300 nan 0.000 0.521 23 E N 0.434 120.672 120.200 0.063 0.000 2.267 23 E HA -0.275 4.074 4.350 -0.002 0.000 0.197 23 E C 2.079 178.571 176.600 -0.181 0.000 0.998 23 E CA 1.292 57.672 56.400 -0.034 0.000 0.830 23 E CB -0.402 29.273 29.700 -0.042 0.000 0.751 23 E HN 0.649 nan 8.360 nan 0.000 0.491 24 Q N -0.299 119.237 119.800 -0.441 0.000 2.378 24 Q HA -0.084 4.255 4.340 -0.002 0.000 0.205 24 Q C 1.042 176.665 176.000 -0.629 0.000 0.954 24 Q CA 1.064 56.474 55.803 -0.655 0.000 0.901 24 Q CB 0.048 28.189 28.738 -0.994 0.000 0.981 24 Q HN 0.372 nan 8.270 nan 0.000 0.483 25 F N -0.056 119.870 119.950 -0.040 0.000 2.784 25 F HA 0.419 4.945 4.527 -0.002 0.000 0.323 25 F C 0.431 176.258 175.800 0.045 0.000 1.085 25 F CA -0.584 57.420 58.000 0.007 0.000 1.196 25 F CB 0.879 39.902 39.000 0.038 0.000 1.053 25 F HN -0.143 nan 8.300 nan 0.000 0.578 26 L N -0.387 120.963 121.223 0.212 0.000 2.341 26 L HA 0.414 4.753 4.340 -0.002 0.000 0.254 26 L C -0.983 175.901 176.870 0.023 0.000 1.040 26 L CA -1.061 53.859 54.840 0.133 0.000 0.837 26 L CB 1.571 43.745 42.059 0.192 0.000 1.425 26 L HN -0.316 nan 8.230 nan 0.000 0.414 27 D N 1.581 121.947 120.400 -0.058 0.000 2.517 27 D HA 0.246 4.884 4.640 -0.002 0.000 0.220 27 D C -0.628 175.513 176.300 -0.264 0.000 1.158 27 D CA 0.078 53.993 54.000 -0.141 0.000 0.992 27 D CB 0.124 40.823 40.800 -0.168 0.000 1.058 27 D HN 0.617 nan 8.370 nan 0.000 0.516 28 T N -1.012 113.455 114.554 -0.145 0.000 2.865 28 T HA 0.799 5.148 4.350 -0.002 0.000 0.294 28 T C -0.374 174.342 174.700 0.025 0.000 1.119 28 T CA -0.883 61.155 62.100 -0.104 0.000 1.007 28 T CB 1.661 70.593 68.868 0.107 0.000 1.225 28 T HN 0.192 nan 8.240 nan 0.000 0.515 29 S N -0.711 115.075 115.700 0.144 0.000 2.570 29 S HA 0.432 4.900 4.470 -0.002 0.000 0.270 29 S C 0.188 174.910 174.600 0.203 0.000 1.149 29 S CA -0.451 57.833 58.200 0.140 0.000 0.837 29 S CB 1.691 64.955 63.200 0.107 0.000 1.124 29 S HN 0.800 nan 8.310 nan 0.000 0.465 30 D N 0.740 121.224 120.400 0.141 0.000 2.144 30 D HA -0.163 4.476 4.640 -0.002 0.000 0.199 30 D C 1.473 177.837 176.300 0.107 0.000 0.984 30 D CA 1.895 55.967 54.000 0.120 0.000 0.834 30 D CB -0.001 40.844 40.800 0.074 0.000 0.955 30 D HN 0.701 nan 8.370 nan 0.000 0.465 31 E N -1.060 119.206 120.200 0.109 0.000 2.051 31 E HA -0.182 4.166 4.350 -0.002 0.000 0.192 31 E C 1.893 178.564 176.600 0.119 0.000 0.991 31 E CA 0.989 57.444 56.400 0.091 0.000 0.799 31 E CB -0.368 29.384 29.700 0.085 0.000 0.748 31 E HN 0.479 nan 8.360 nan 0.000 0.449 32 W N 1.447 122.743 121.300 -0.007 0.000 2.354 32 W HA -0.186 4.473 4.660 -0.002 0.000 0.315 32 W C 1.982 178.487 176.519 -0.023 0.000 1.206 32 W CA 1.950 59.286 57.345 -0.015 0.000 1.290 32 W CB -0.467 28.985 29.460 -0.012 0.000 1.152 32 W HN 0.032 nan 8.180 nan 0.000 0.489 33 I N 0.265 120.895 120.570 0.100 0.000 2.163 33 I HA -0.411 3.757 4.170 -0.002 0.000 0.243 33 I C 2.535 178.532 176.117 -0.201 0.000 1.085 33 I CA 1.872 63.084 61.300 -0.147 0.000 1.347 33 I CB -1.128 36.913 38.000 0.067 0.000 1.044 33 I HN -0.090 nan 8.210 nan 0.000 0.408 34 S N 0.491 116.141 115.700 -0.083 0.000 2.359 34 S HA -0.182 4.287 4.470 -0.002 0.000 0.224 34 S C 2.003 176.529 174.600 -0.124 0.000 1.035 34 S CA 1.290 59.442 58.200 -0.081 0.000 1.018 34 S CB -0.187 62.994 63.200 -0.032 0.000 0.876 34 S HN 0.328 nan 8.310 nan 0.000 0.448 35 K N 0.297 120.608 120.400 -0.148 0.000 2.155 35 K HA 0.154 4.473 4.320 -0.002 0.000 0.203 35 K C 1.924 178.379 176.600 -0.241 0.000 1.052 35 K CA 0.724 56.916 56.287 -0.159 0.000 0.948 35 K CB -0.219 32.207 32.500 -0.123 0.000 0.728 35 K HN 0.344 nan 8.250 nan 0.000 0.448 36 M N -0.068 119.281 119.600 -0.418 0.000 2.288 36 M HA -0.054 4.425 4.480 -0.002 0.000 0.266 36 M C 2.079 178.192 176.300 -0.312 0.000 1.072 36 M CA 1.537 56.553 55.300 -0.472 0.000 1.132 36 M CB -0.866 31.196 32.600 -0.897 0.000 1.386 36 M HN 0.221 nan 8.290 nan 0.000 0.432 37 T N -4.660 109.726 114.554 -0.281 0.000 2.964 37 T HA 0.397 4.746 4.350 -0.002 0.000 0.250 37 T C 1.461 176.090 174.700 -0.118 0.000 0.982 37 T CA 1.040 63.029 62.100 -0.186 0.000 0.959 37 T CB 0.510 69.249 68.868 -0.215 0.000 1.141 37 T HN 0.453 nan 8.240 nan 0.000 0.494 38 G N 1.745 110.479 108.800 -0.111 0.000 2.176 38 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.253 38 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.253 38 G C 0.040 174.902 174.900 -0.062 0.000 0.979 38 G CA 0.116 45.172 45.100 -0.073 0.000 0.641 38 G HN 0.704 nan 8.290 nan 0.000 0.530 39 I N 0.476 121.004 120.570 -0.071 0.000 2.519 39 I HA 0.317 4.486 4.170 -0.002 0.000 0.287 39 I C 1.303 177.401 176.117 -0.032 0.000 1.047 39 I CA -0.374 60.898 61.300 -0.047 0.000 1.381 39 I CB 1.156 39.129 38.000 -0.045 0.000 1.417 39 I HN -0.129 nan 8.210 nan 0.000 0.540 40 K N 4.100 124.482 120.400 -0.029 0.000 2.344 40 K HA 0.206 4.525 4.320 -0.002 0.000 0.200 40 K C 0.126 176.710 176.600 -0.027 0.000 1.132 40 K CA 0.622 56.894 56.287 -0.025 0.000 0.935 40 K CB 0.630 33.105 32.500 -0.043 0.000 1.089 40 K HN 0.779 nan 8.250 nan 0.000 0.496 41 E N 0.997 121.167 120.200 -0.050 0.000 2.433 41 E HA 0.448 4.797 4.350 -0.002 0.000 0.278 41 E C -0.714 175.854 176.600 -0.053 0.000 0.976 41 E CA -1.057 55.290 56.400 -0.088 0.000 0.793 41 E CB 2.088 31.695 29.700 -0.154 0.000 1.311 41 E HN -0.132 nan 8.360 nan 0.000 0.460 42 R N 0.847 121.289 120.500 -0.096 0.000 2.764 42 R HA 0.430 4.768 4.340 -0.002 0.000 0.270 42 R C -1.345 174.920 176.300 -0.058 0.000 1.014 42 R CA -0.696 55.438 56.100 0.057 0.000 0.904 42 R CB 1.038 31.412 30.300 0.123 0.000 1.236 42 R HN 0.740 nan 8.270 nan 0.000 0.466 43 H N 0.350 119.459 119.070 0.064 0.000 2.459 43 H HA 0.386 4.941 4.556 -0.002 0.000 0.332 43 H C -0.775 174.718 175.328 0.275 0.000 1.094 43 H CA -0.361 55.729 56.048 0.070 0.000 1.224 43 H CB 1.569 31.399 29.762 0.113 0.000 1.449 43 H HN 0.362 nan 8.280 nan 0.000 0.484 44 W N 1.162 122.518 121.300 0.093 0.000 2.632 44 W HA 0.468 5.127 4.660 -0.002 0.000 0.328 44 W C -0.045 176.511 176.519 0.061 0.000 1.044 44 W CA -1.209 56.174 57.345 0.064 0.000 1.225 44 W CB 1.211 30.675 29.460 0.007 0.000 1.396 44 W HN 0.601 nan 8.180 nan 0.000 0.499 45 A N 3.048 126.028 122.820 0.267 0.000 2.445 45 A HA 0.267 4.586 4.320 -0.002 0.000 0.242 45 A C 0.370 178.039 177.584 0.141 0.000 1.075 45 A CA -0.146 51.996 52.037 0.175 0.000 0.777 45 A CB 0.136 19.208 19.000 0.120 0.000 1.013 45 A HN 0.554 nan 8.150 nan 0.000 0.493 46 D N 0.756 121.229 120.400 0.122 0.000 2.362 46 D HA 0.024 4.663 4.640 -0.002 0.000 0.238 46 D C 0.390 176.727 176.300 0.061 0.000 1.212 46 D CA -0.062 53.994 54.000 0.093 0.000 0.902 46 D CB 0.541 41.390 40.800 0.082 0.000 1.180 46 D HN 0.507 nan 8.370 nan 0.000 0.445 47 D N 0.054 120.482 120.400 0.047 0.000 2.263 47 D HA -0.140 4.499 4.640 -0.002 0.000 0.208 47 D C 0.941 177.249 176.300 0.012 0.000 0.971 47 D CA 0.999 55.012 54.000 0.022 0.000 0.867 47 D CB 0.001 40.814 40.800 0.021 0.000 0.929 47 D HN 0.478 nan 8.370 nan 0.000 0.492 48 D N -0.533 119.878 120.400 0.019 0.000 2.424 48 D HA -0.026 4.613 4.640 -0.002 0.000 0.220 48 D C 0.161 176.467 176.300 0.010 0.000 1.150 48 D CA -0.173 53.832 54.000 0.008 0.000 0.831 48 D CB -0.397 40.407 40.800 0.007 0.000 0.981 48 D HN 0.068 nan 8.370 nan 0.000 0.500 49 Q N 0.690 120.504 119.800 0.024 0.000 2.381 49 Q HA 0.240 4.579 4.340 -0.002 0.000 0.263 49 Q C -1.223 174.794 176.000 0.027 0.000 1.030 49 Q CA -0.664 55.160 55.803 0.035 0.000 0.772 49 Q CB 1.149 29.932 28.738 0.075 0.000 1.232 49 Q HN -0.026 nan 8.270 nan 0.000 0.476 50 D N 1.074 121.479 120.400 0.009 0.000 2.478 50 D HA 0.222 4.861 4.640 -0.002 0.000 0.263 50 D C 0.722 177.029 176.300 0.011 0.000 1.153 50 D CA -0.228 53.771 54.000 -0.002 0.000 1.038 50 D CB 1.791 42.578 40.800 -0.021 0.000 1.120 50 D HN 0.511 nan 8.370 nan 0.000 0.564 51 T N -0.350 114.203 114.554 -0.001 0.000 2.699 51 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 51 T C 1.848 176.557 174.700 0.014 0.000 1.036 51 T CA 2.116 64.220 62.100 0.006 0.000 1.147 51 T CB -0.330 68.531 68.868 -0.012 0.000 0.862 51 T HN 0.500 nan 8.240 nan 0.000 0.446 52 S N 1.952 117.655 115.700 0.004 0.000 2.399 52 S HA -0.173 4.296 4.470 -0.002 0.000 0.231 52 S C 1.633 176.254 174.600 0.035 0.000 1.022 52 S CA 1.168 59.376 58.200 0.014 0.000 0.983 52 S CB -0.430 62.767 63.200 -0.004 0.000 0.803 52 S HN 0.454 nan 8.310 nan 0.000 0.480 53 D N 1.933 122.345 120.400 0.020 0.000 2.144 53 D HA 0.036 4.674 4.640 -0.002 0.000 0.200 53 D C 2.053 178.370 176.300 0.028 0.000 0.978 53 D CA 0.977 54.991 54.000 0.022 0.000 0.833 53 D CB -0.269 40.532 40.800 0.002 0.000 0.961 53 D HN 0.405 nan 8.370 nan 0.000 0.470 54 L N 0.964 122.219 121.223 0.054 0.000 2.056 54 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 54 L C 2.682 179.572 176.870 0.034 0.000 1.078 54 L CA 1.060 55.962 54.840 0.104 0.000 0.749 54 L CB -0.504 41.644 42.059 0.148 0.000 0.901 54 L HN -0.040 nan 8.230 nan 0.000 0.433 55 A N -0.597 122.239 122.820 0.027 0.000 1.933 55 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 55 A C 2.219 179.792 177.584 -0.017 0.000 1.175 55 A CA 1.467 53.505 52.037 0.002 0.000 0.628 55 A CB -0.866 18.144 19.000 0.016 0.000 0.814 55 A HN 0.482 nan 8.150 nan 0.000 0.444 56 Y N 0.798 121.041 120.300 -0.096 0.000 2.181 56 Y HA -0.192 4.356 4.550 -0.003 0.000 0.288 56 Y C 2.303 178.108 175.900 -0.159 0.000 1.146 56 Y CA 2.109 60.144 58.100 -0.109 0.000 1.164 56 Y CB -0.037 38.361 38.460 -0.103 0.000 0.982 56 Y HN 0.311 nan 8.280 nan 0.000 0.515 57 E N 0.380 120.432 120.200 -0.246 0.000 2.077 57 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 57 E C 2.413 178.816 176.600 -0.329 0.000 0.989 57 E CA 1.204 57.339 56.400 -0.442 0.000 0.800 57 E CB -0.733 28.367 29.700 -0.999 0.000 0.746 57 E HN 0.585 nan 8.360 nan 0.000 0.452 58 A N 0.892 123.587 122.820 -0.208 0.000 1.930 58 A HA -0.118 4.200 4.320 -0.002 0.000 0.217 58 A C 2.502 179.957 177.584 -0.216 0.000 1.175 58 A CA 1.650 53.587 52.037 -0.167 0.000 0.627 58 A CB -0.412 18.507 19.000 -0.135 0.000 0.815 58 A HN 0.172 nan 8.150 nan 0.000 0.443 59 S N -0.223 115.338 115.700 -0.232 0.000 2.356 59 S HA -0.160 4.309 4.470 -0.002 0.000 0.223 59 S C 2.080 176.526 174.600 -0.257 0.000 1.032 59 S CA 1.661 59.731 58.200 -0.217 0.000 1.005 59 S CB -0.806 62.274 63.200 -0.199 0.000 0.867 59 S HN 0.859 nan 8.310 nan 0.000 0.449 60 V N 0.796 120.473 119.914 -0.395 0.000 2.407 60 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 60 V C 1.870 177.849 176.094 -0.192 0.000 1.055 60 V CA 1.613 63.716 62.300 -0.328 0.000 1.049 60 V CB -0.824 30.736 31.823 -0.438 0.000 0.662 60 V HN 0.328 nan 8.190 nan 0.000 0.455 61 K N 1.243 121.534 120.400 -0.181 0.000 2.057 61 K HA 0.031 4.349 4.320 -0.002 0.000 0.207 61 K C 2.481 179.024 176.600 -0.094 0.000 1.049 61 K CA 1.559 57.777 56.287 -0.115 0.000 0.931 61 K CB -0.575 31.858 32.500 -0.113 0.000 0.714 61 K HN 0.578 nan 8.250 nan 0.000 0.440 62 A N 1.402 124.146 122.820 -0.128 0.000 1.933 62 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 62 A C 2.101 179.660 177.584 -0.042 0.000 1.175 62 A CA 1.229 53.218 52.037 -0.080 0.000 0.628 62 A CB -0.562 18.384 19.000 -0.090 0.000 0.814 62 A HN 0.173 nan 8.150 nan 0.000 0.444 63 I N -0.384 120.148 120.570 -0.063 0.000 2.252 63 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 63 I C 2.981 179.082 176.117 -0.028 0.000 1.102 63 I CA 0.992 62.266 61.300 -0.044 0.000 1.385 63 I CB -0.369 37.595 38.000 -0.060 0.000 1.064 63 I HN 0.358 nan 8.210 nan 0.000 0.414 64 A N 0.506 123.306 122.820 -0.033 0.000 1.877 64 A HA -0.309 4.009 4.320 -0.002 0.000 0.216 64 A C 2.003 179.590 177.584 0.005 0.000 1.186 64 A CA 2.356 54.384 52.037 -0.014 0.000 0.620 64 A CB -0.838 18.152 19.000 -0.017 0.000 0.822 64 A HN 0.437 nan 8.150 nan 0.000 0.443 65 D N -0.419 119.990 120.400 0.016 0.000 2.221 65 D HA -0.012 4.627 4.640 -0.002 0.000 0.204 65 D C 1.752 178.071 176.300 0.031 0.000 0.982 65 D CA 1.308 55.335 54.000 0.045 0.000 0.857 65 D CB -0.110 40.745 40.800 0.093 0.000 0.934 65 D HN 0.368 nan 8.370 nan 0.000 0.475 66 A N -0.830 121.998 122.820 0.013 0.000 2.169 66 A HA 0.399 4.718 4.320 -0.002 0.000 0.212 66 A C 1.928 179.511 177.584 -0.001 0.000 1.153 66 A CA 0.986 53.024 52.037 0.001 0.000 0.756 66 A CB -0.459 18.539 19.000 -0.003 0.000 0.813 66 A HN 0.420 nan 8.150 nan 0.000 0.471 67 G N -0.350 108.451 108.800 0.002 0.000 2.153 67 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.252 67 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.252 67 G C 0.278 175.177 174.900 -0.002 0.000 0.994 67 G CA 0.617 45.717 45.100 0.001 0.000 0.698 67 G HN 1.297 nan 8.290 nan 0.000 0.521 68 I N -3.880 116.688 120.570 -0.003 0.000 3.205 68 I HA 0.938 5.107 4.170 -0.002 0.000 0.310 68 I C 0.021 176.135 176.117 -0.004 0.000 1.089 68 I CA -1.569 59.730 61.300 -0.003 0.000 1.023 68 I CB 1.349 39.350 38.000 0.001 0.000 1.269 68 I HN -0.054 nan 8.210 nan 0.000 0.512 69 Q N 1.151 120.950 119.800 -0.002 0.000 2.248 69 Q HA 0.473 4.812 4.340 -0.002 0.000 0.263 69 Q C -2.122 173.878 176.000 -0.000 0.000 1.007 69 Q CA -2.014 53.788 55.803 -0.002 0.000 0.877 69 Q CB 1.978 30.716 28.738 0.000 0.000 1.315 69 Q HN 0.340 nan 8.270 nan 0.000 0.454 70 P HA -0.202 nan 4.420 nan 0.000 0.216 70 P C 0.234 177.540 177.300 0.009 0.000 1.150 70 P CA 1.321 64.423 63.100 0.003 0.000 0.843 70 P CB 0.309 32.015 31.700 0.010 0.000 0.787 71 E N -0.382 119.824 120.200 0.010 0.000 2.267 71 E HA -0.202 4.147 4.350 -0.002 0.000 0.197 71 E C 1.101 177.709 176.600 0.014 0.000 0.998 71 E CA 1.052 57.459 56.400 0.011 0.000 0.830 71 E CB -1.057 28.647 29.700 0.007 0.000 0.751 71 E HN 0.413 nan 8.360 nan 0.000 0.491 72 D N 0.724 121.133 120.400 0.014 0.000 2.277 72 D HA 0.003 4.641 4.640 -0.002 0.000 0.208 72 D C 0.740 177.062 176.300 0.036 0.000 0.962 72 D CA 0.208 54.221 54.000 0.021 0.000 0.865 72 D CB 0.297 41.107 40.800 0.016 0.000 0.939 72 D HN 0.133 nan 8.370 nan 0.000 0.510 73 I N 2.690 123.277 120.570 0.028 0.000 2.598 73 I HA -0.069 4.099 4.170 -0.002 0.000 0.284 73 I C 0.713 176.860 176.117 0.050 0.000 1.140 73 I CA 0.405 61.725 61.300 0.033 0.000 1.420 73 I CB 0.494 38.503 38.000 0.014 0.000 1.387 73 I HN -0.040 nan 8.210 nan 0.000 0.553 74 D N 5.266 125.716 120.400 0.083 0.000 2.440 74 D HA 0.286 4.925 4.640 -0.002 0.000 0.216 74 D C 0.166 176.568 176.300 0.170 0.000 1.150 74 D CA -0.158 53.919 54.000 0.128 0.000 0.832 74 D CB 0.636 41.524 40.800 0.147 0.000 0.992 74 D HN 0.501 nan 8.370 nan 0.000 0.502 75 M N 0.311 119.937 119.600 0.043 0.000 2.529 75 M HA 0.317 4.796 4.480 -0.002 0.000 0.291 75 M C -2.373 173.866 176.300 -0.100 0.000 1.093 75 M CA -0.533 54.718 55.300 -0.082 0.000 0.890 75 M CB 1.578 33.989 32.600 -0.314 0.000 1.794 75 M HN -0.131 nan 8.290 nan 0.000 0.524 76 I N 4.895 125.400 120.570 -0.108 0.000 2.545 76 I HA 0.592 4.760 4.170 -0.002 0.000 0.292 76 I C -1.128 174.930 176.117 -0.098 0.000 1.040 76 I CA -0.806 60.448 61.300 -0.077 0.000 1.068 76 I CB 2.255 40.233 38.000 -0.037 0.000 1.251 76 I HN 0.615 nan 8.210 nan 0.000 0.424 77 I N 6.170 126.694 120.570 -0.077 0.000 2.534 77 I HA 0.352 4.520 4.170 -0.002 0.000 0.286 77 I C -0.940 175.169 176.117 -0.015 0.000 1.094 77 I CA -0.732 60.528 61.300 -0.068 0.000 1.055 77 I CB 2.278 40.218 38.000 -0.101 0.000 1.225 77 I HN 0.137 nan 8.210 nan 0.000 0.435 78 V N 5.101 125.014 119.914 -0.002 0.000 2.384 78 V HA 0.606 4.725 4.120 -0.002 0.000 0.287 78 V C 0.374 176.485 176.094 0.028 0.000 1.020 78 V CA -0.567 61.747 62.300 0.025 0.000 0.850 78 V CB 1.646 33.477 31.823 0.014 0.000 0.987 78 V HN 0.803 nan 8.190 nan 0.000 0.436 79 A N 3.755 126.612 122.820 0.063 0.000 2.252 79 A HA 0.793 5.112 4.320 -0.002 0.000 0.309 79 A C 0.058 177.658 177.584 0.026 0.000 1.285 79 A CA -0.193 51.876 52.037 0.053 0.000 0.900 79 A CB 0.904 19.979 19.000 0.124 0.000 1.157 79 A HN 0.849 nan 8.150 nan 0.000 0.536 80 T N 0.531 115.081 114.554 -0.007 0.000 2.830 80 T HA 0.546 4.895 4.350 -0.002 0.000 0.322 80 T C -0.076 174.600 174.700 -0.040 0.000 1.501 80 T CA 0.450 62.536 62.100 -0.023 0.000 1.036 80 T CB 1.331 70.188 68.868 -0.018 0.000 1.379 80 T HN 1.394 nan 8.240 nan 0.000 0.493 81 A N 1.324 124.113 122.820 -0.052 0.000 2.508 81 A HA 0.435 4.754 4.320 -0.002 0.000 0.250 81 A C 0.977 178.523 177.584 -0.064 0.000 1.208 81 A CA 0.732 52.732 52.037 -0.061 0.000 0.960 81 A CB 0.136 19.091 19.000 -0.076 0.000 1.099 81 A HN 1.068 nan 8.150 nan 0.000 0.542 82 T N -2.616 111.903 114.554 -0.059 0.000 3.487 82 T HA 0.458 4.806 4.350 -0.002 0.000 0.287 82 T C 0.684 175.355 174.700 -0.049 0.000 1.004 82 T CA 0.268 62.331 62.100 -0.062 0.000 0.977 82 T CB 0.021 68.845 68.868 -0.074 0.000 1.180 82 T HN 0.501 nan 8.240 nan 0.000 0.490 83 G N 0.942 109.718 108.800 -0.041 0.000 2.484 83 G HA2 0.243 4.201 3.960 -0.002 0.000 0.235 83 G HA3 0.243 4.201 3.960 -0.002 0.000 0.235 83 G C 0.465 175.337 174.900 -0.047 0.000 1.282 83 G CA -0.365 44.713 45.100 -0.036 0.000 0.857 83 G HN 0.240 nan 8.290 nan 0.000 0.571 84 D N 0.818 121.190 120.400 -0.047 0.000 2.157 84 D HA -0.131 4.507 4.640 -0.002 0.000 0.191 84 D C 1.202 177.453 176.300 -0.082 0.000 1.004 84 D CA 1.573 55.538 54.000 -0.059 0.000 0.854 84 D CB -0.019 40.748 40.800 -0.055 0.000 0.936 84 D HN 0.437 nan 8.370 nan 0.000 0.446 85 M N -2.171 117.372 119.600 -0.095 0.000 2.622 85 M HA 0.230 4.709 4.480 -0.002 0.000 0.276 85 M C -2.118 174.109 176.300 -0.122 0.000 1.265 85 M CA -1.521 53.689 55.300 -0.149 0.000 0.850 85 M CB 2.895 35.357 32.600 -0.231 0.000 1.720 85 M HN -0.325 nan 8.290 nan 0.000 0.465 86 P HA 0.034 nan 4.420 nan 0.000 0.225 86 P C -0.680 176.706 177.300 0.143 0.000 1.156 86 P CA 1.269 64.378 63.100 0.015 0.000 0.787 86 P CB 0.020 31.771 31.700 0.085 0.000 0.802 87 F N -1.687 118.254 119.950 -0.016 0.000 2.652 87 F HA 0.588 5.114 4.527 -0.001 0.000 0.320 87 F C -3.234 172.558 175.800 -0.014 0.000 1.115 87 F CA -3.093 54.899 58.000 -0.014 0.000 1.053 87 F CB -0.245 38.747 39.000 -0.012 0.000 1.297 87 F HN -0.341 nan 8.300 nan 0.000 0.471 88 P HA 0.228 nan 4.420 nan 0.000 0.272 88 P C -0.161 177.159 177.300 0.033 0.000 1.223 88 P CA -0.080 63.070 63.100 0.083 0.000 0.784 88 P CB 1.372 33.097 31.700 0.042 0.000 0.923 89 T N -2.029 112.556 114.554 0.052 0.000 2.816 89 T HA 0.149 4.498 4.350 -0.002 0.000 0.282 89 T C 1.487 176.192 174.700 0.008 0.000 0.993 89 T CA -0.699 61.416 62.100 0.025 0.000 0.994 89 T CB 0.149 69.036 68.868 0.032 0.000 1.025 89 T HN 0.070 nan 8.240 nan 0.000 0.529 90 V N 1.494 121.409 119.914 0.001 0.000 2.332 90 V HA -0.149 3.970 4.120 -0.002 0.000 0.248 90 V C 3.134 179.234 176.094 0.010 0.000 1.055 90 V CA 2.344 64.645 62.300 0.002 0.000 1.038 90 V CB -1.712 30.112 31.823 0.001 0.000 0.651 90 V HN 1.074 nan 8.190 nan 0.000 0.450 91 A N 0.550 123.374 122.820 0.008 0.000 1.908 91 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 91 A C 2.062 179.652 177.584 0.009 0.000 1.181 91 A CA 2.119 54.159 52.037 0.005 0.000 0.627 91 A CB -0.681 18.315 19.000 -0.007 0.000 0.818 91 A HN 0.614 nan 8.150 nan 0.000 0.445 92 N N -0.141 118.567 118.700 0.012 0.000 2.120 92 N HA -0.129 4.610 4.740 -0.002 0.000 0.188 92 N C 1.730 177.248 175.510 0.014 0.000 1.024 92 N CA 1.768 54.827 53.050 0.016 0.000 0.852 92 N CB -0.499 38.003 38.487 0.026 0.000 1.003 92 N HN 0.582 nan 8.380 nan 0.000 0.424 93 M N 0.293 119.899 119.600 0.010 0.000 2.159 93 M HA -0.052 4.427 4.480 -0.002 0.000 0.263 93 M C 1.961 178.273 176.300 0.020 0.000 1.063 93 M CA 1.116 56.418 55.300 0.003 0.000 1.110 93 M CB -0.269 32.327 32.600 -0.007 0.000 1.374 93 M HN 0.057 nan 8.290 nan 0.000 0.411 94 L N -0.270 120.976 121.223 0.039 0.000 2.093 94 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 94 L C 2.820 179.725 176.870 0.060 0.000 1.085 94 L CA 0.938 55.823 54.840 0.075 0.000 0.755 94 L CB -0.804 41.290 42.059 0.059 0.000 0.904 94 L HN 0.402 nan 8.230 nan 0.000 0.435 95 Q N 0.864 120.684 119.800 0.032 0.000 2.077 95 Q HA -0.297 4.042 4.340 -0.002 0.000 0.206 95 Q C 1.929 177.946 176.000 0.028 0.000 0.989 95 Q CA 2.230 58.048 55.803 0.025 0.000 0.853 95 Q CB -0.032 28.715 28.738 0.016 0.000 0.907 95 Q HN 0.603 nan 8.270 nan 0.000 0.418 96 E N -0.326 119.887 120.200 0.021 0.000 2.028 96 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 96 E C 2.172 178.782 176.600 0.016 0.000 0.984 96 E CA 0.555 56.962 56.400 0.011 0.000 0.800 96 E CB 0.041 29.739 29.700 -0.004 0.000 0.758 96 E HN 0.298 nan 8.360 nan 0.000 0.448 97 R N 0.130 120.640 120.500 0.017 0.000 2.096 97 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 97 R C 2.481 178.884 176.300 0.172 0.000 1.127 97 R CA 1.149 57.255 56.100 0.010 0.000 0.968 97 R CB -0.238 30.012 30.300 -0.084 0.000 0.861 97 R HN 0.294 nan 8.270 nan 0.000 0.440 98 L N -0.416 120.922 121.223 0.192 0.000 2.395 98 L HA 0.119 4.457 4.340 -0.002 0.000 0.218 98 L C 1.001 177.925 176.870 0.089 0.000 1.130 98 L CA 0.459 55.400 54.840 0.168 0.000 0.826 98 L CB -0.152 41.956 42.059 0.081 0.000 0.941 98 L HN 0.442 nan 8.230 nan 0.000 0.451 99 G N 1.476 110.314 108.800 0.064 0.000 2.272 99 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.280 99 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.280 99 G C 0.377 175.294 174.900 0.028 0.000 1.067 99 G CA 0.444 45.567 45.100 0.038 0.000 0.902 99 G HN 0.416 nan 8.290 nan 0.000 0.500 100 T N -2.190 112.379 114.554 0.026 0.000 2.852 100 T HA 0.756 5.104 4.350 -0.002 0.000 0.281 100 T C 1.453 176.163 174.700 0.018 0.000 0.993 100 T CA 0.301 62.413 62.100 0.020 0.000 0.933 100 T CB 1.554 70.433 68.868 0.019 0.000 1.187 100 T HN 1.433 nan 8.240 nan 0.000 0.559 101 G N -0.550 108.260 108.800 0.018 0.000 2.631 101 G HA2 0.312 4.270 3.960 -0.002 0.000 0.271 101 G HA3 0.312 4.270 3.960 -0.002 0.000 0.271 101 G C -0.284 174.626 174.900 0.017 0.000 1.302 101 G CA -0.941 44.169 45.100 0.016 0.000 1.002 101 G HN 0.764 nan 8.290 nan 0.000 0.519 102 K N 0.400 120.809 120.400 0.016 0.000 3.006 102 K HA 0.219 4.538 4.320 -0.002 0.000 0.262 102 K C 0.596 177.208 176.600 0.021 0.000 1.289 102 K CA -0.388 55.908 56.287 0.016 0.000 1.245 102 K CB -0.114 32.394 32.500 0.013 0.000 1.614 102 K HN 0.372 nan 8.250 nan 0.000 0.322 103 V N -1.501 118.427 119.914 0.024 0.000 3.133 103 V HA 0.419 4.537 4.120 -0.002 0.000 0.305 103 V C 0.571 176.677 176.094 0.020 0.000 1.084 103 V CA -1.229 61.091 62.300 0.034 0.000 1.089 103 V CB 0.878 32.725 31.823 0.039 0.000 1.073 103 V HN 0.355 nan 8.190 nan 0.000 0.477 104 A N 3.248 126.083 122.820 0.025 0.000 2.540 104 A HA 0.546 4.864 4.320 -0.002 0.000 0.239 104 A C 0.638 178.190 177.584 -0.054 0.000 1.061 104 A CA 0.547 52.575 52.037 -0.015 0.000 0.758 104 A CB -0.650 18.329 19.000 -0.035 0.000 0.991 104 A HN 2.103 nan 8.150 nan 0.000 0.502 105 S N 2.247 117.919 115.700 -0.045 0.000 2.572 105 S HA 0.732 5.201 4.470 -0.002 0.000 0.274 105 S C -0.625 173.952 174.600 -0.039 0.000 1.150 105 S CA -0.447 57.724 58.200 -0.049 0.000 0.944 105 S CB 1.089 64.277 63.200 -0.021 0.000 1.071 105 S HN 1.556 nan 8.310 nan 0.000 0.479 106 M N 0.574 120.144 119.600 -0.050 0.000 2.622 106 M HA 0.745 5.223 4.480 -0.002 0.000 0.276 106 M C -2.309 173.977 176.300 -0.023 0.000 1.265 106 M CA -0.589 54.693 55.300 -0.030 0.000 0.850 106 M CB 1.900 34.478 32.600 -0.036 0.000 1.720 106 M HN 0.363 nan 8.290 nan 0.000 0.465 107 D N 1.829 122.224 120.400 -0.007 0.000 2.185 107 D HA 0.491 5.130 4.640 -0.002 0.000 0.247 107 D C -1.127 175.168 176.300 -0.007 0.000 1.027 107 D CA 0.018 54.016 54.000 -0.004 0.000 0.861 107 D CB 1.797 42.598 40.800 0.002 0.000 1.202 107 D HN 0.548 nan 8.370 nan 0.000 0.453 108 Q N 1.020 120.814 119.800 -0.009 0.000 2.353 108 Q HA 0.548 4.886 4.340 -0.002 0.000 0.268 108 Q C -0.790 175.186 176.000 -0.039 0.000 1.045 108 Q CA -0.791 55.003 55.803 -0.015 0.000 0.811 108 Q CB 2.501 31.241 28.738 0.003 0.000 1.305 108 Q HN 0.286 nan 8.270 nan 0.000 0.447 109 L N 1.182 122.367 121.223 -0.064 0.000 2.298 109 L HA 0.755 5.094 4.340 -0.002 0.000 0.284 109 L C -0.044 176.718 176.870 -0.181 0.000 1.013 109 L CA -0.639 54.144 54.840 -0.095 0.000 0.824 109 L CB 1.289 43.308 42.059 -0.067 0.000 1.221 109 L HN 0.766 nan 8.230 nan 0.000 0.418 110 A N 2.689 125.367 122.820 -0.237 0.000 3.019 110 A HA 0.664 4.982 4.320 -0.002 0.000 0.202 110 A C 0.684 178.120 177.584 -0.247 0.000 0.924 110 A CA 0.337 52.140 52.037 -0.390 0.000 1.156 110 A CB 0.212 18.659 19.000 -0.921 0.000 1.265 110 A HN 1.068 nan 8.150 nan 0.000 0.526 111 A N -0.942 121.790 122.820 -0.148 0.000 5.568 111 A HA -0.378 3.941 4.320 -0.002 0.000 0.322 111 A C 1.731 179.246 177.584 -0.115 0.000 1.802 111 A CA 1.557 53.532 52.037 -0.103 0.000 0.727 111 A CB -1.958 17.004 19.000 -0.063 0.000 1.362 111 A HN 1.637 nan 8.150 nan 0.000 0.396 112 C N -0.212 119.004 119.300 -0.139 0.000 2.443 112 C HA 0.201 4.660 4.460 -0.002 0.000 0.290 112 C C 2.594 177.448 174.990 -0.227 0.000 1.476 112 C CA 1.067 59.918 59.018 -0.280 0.000 1.772 112 C CB -1.723 25.635 27.740 -0.637 0.000 1.714 112 C HN 0.651 nan 8.230 nan 0.000 0.562 113 S N 0.517 116.155 115.700 -0.103 0.000 2.556 113 S HA 0.132 4.601 4.470 -0.002 0.000 0.216 113 S C 2.051 176.676 174.600 0.042 0.000 0.970 113 S CA 0.598 58.809 58.200 0.018 0.000 0.912 113 S CB 0.023 63.269 63.200 0.076 0.000 0.790 113 S HN 0.736 nan 8.310 nan 0.000 0.504 114 G N 1.178 109.953 108.800 -0.042 0.000 2.469 114 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.219 114 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.219 114 G C 1.115 176.106 174.900 0.152 0.000 1.150 114 G CA 0.657 45.754 45.100 -0.004 0.000 0.763 114 G HN 0.549 nan 8.290 nan 0.000 0.561 115 F N 0.620 120.580 119.950 0.016 0.000 2.146 115 F HA -0.065 4.461 4.527 -0.002 0.000 0.298 115 F C 2.796 178.641 175.800 0.075 0.000 1.096 115 F CA 1.158 59.183 58.000 0.041 0.000 1.275 115 F CB 0.115 39.141 39.000 0.043 0.000 1.008 115 F HN 0.002 nan 8.300 nan 0.000 0.480 116 M N -0.699 118.995 119.600 0.156 0.000 2.086 116 M HA -0.247 4.232 4.480 -0.002 0.000 0.261 116 M C 2.123 178.450 176.300 0.044 0.000 1.067 116 M CA 1.732 57.074 55.300 0.069 0.000 1.116 116 M CB -1.750 30.960 32.600 0.183 0.000 1.348 116 M HN 0.259 nan 8.290 nan 0.000 0.407 117 Y N 0.789 121.051 120.300 -0.064 0.000 2.165 117 Y HA -0.231 4.316 4.550 -0.005 0.000 0.286 117 Y C 2.837 178.662 175.900 -0.125 0.000 1.155 117 Y CA 1.597 59.643 58.100 -0.090 0.000 1.164 117 Y CB -0.243 38.182 38.460 -0.058 0.000 0.978 117 Y HN 0.269 nan 8.280 nan 0.000 0.513 118 S N -0.218 115.516 115.700 0.057 0.000 2.383 118 S HA -0.195 4.274 4.470 -0.002 0.000 0.227 118 S C 1.936 176.443 174.600 -0.155 0.000 1.026 118 S CA 1.291 59.466 58.200 -0.042 0.000 0.981 118 S CB -0.298 62.891 63.200 -0.018 0.000 0.818 118 S HN 0.408 nan 8.310 nan 0.000 0.472 119 M N 0.573 120.011 119.600 -0.269 0.000 2.159 119 M HA -0.033 4.446 4.480 -0.002 0.000 0.263 119 M C 1.888 178.044 176.300 -0.240 0.000 1.063 119 M CA 1.358 56.476 55.300 -0.303 0.000 1.110 119 M CB -0.598 31.755 32.600 -0.412 0.000 1.374 119 M HN 0.277 nan 8.290 nan 0.000 0.411 120 I N -0.483 119.923 120.570 -0.274 0.000 2.315 120 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 120 I C 2.282 178.225 176.117 -0.290 0.000 1.117 120 I CA 1.144 62.202 61.300 -0.404 0.000 1.404 120 I CB -0.560 37.072 38.000 -0.615 0.000 1.071 120 I HN 0.278 nan 8.210 nan 0.000 0.419 121 T N 0.825 115.273 114.554 -0.177 0.000 2.708 121 T HA -0.169 4.179 4.350 -0.002 0.000 0.266 121 T C 2.109 176.821 174.700 0.020 0.000 1.037 121 T CA 1.536 63.600 62.100 -0.061 0.000 1.146 121 T CB -0.344 68.520 68.868 -0.005 0.000 0.865 121 T HN 0.474 nan 8.240 nan 0.000 0.435 122 A N 1.455 124.241 122.820 -0.057 0.000 1.978 122 A HA -0.144 4.174 4.320 -0.002 0.000 0.220 122 A C 2.209 179.777 177.584 -0.027 0.000 1.170 122 A CA 1.991 53.989 52.037 -0.065 0.000 0.636 122 A CB -0.561 18.365 19.000 -0.124 0.000 0.810 122 A HN 0.496 nan 8.150 nan 0.000 0.448 123 K N -0.761 119.592 120.400 -0.078 0.000 2.057 123 K HA -0.200 4.119 4.320 -0.002 0.000 0.207 123 K C 2.142 178.714 176.600 -0.046 0.000 1.049 123 K CA 1.495 57.738 56.287 -0.074 0.000 0.931 123 K CB -0.129 32.292 32.500 -0.131 0.000 0.714 123 K HN 0.450 nan 8.250 nan 0.000 0.440 124 Q N -0.416 119.343 119.800 -0.067 0.000 2.084 124 Q HA -0.192 4.147 4.340 -0.002 0.000 0.202 124 Q C 2.046 177.983 176.000 -0.106 0.000 0.978 124 Q CA 1.619 57.362 55.803 -0.101 0.000 0.844 124 Q CB -0.542 28.096 28.738 -0.167 0.000 0.898 124 Q HN 0.479 nan 8.270 nan 0.000 0.426 125 Y N 0.397 120.622 120.300 -0.126 0.000 2.163 125 Y HA -0.173 4.376 4.550 -0.002 0.000 0.288 125 Y C 2.555 178.454 175.900 -0.003 0.000 1.136 125 Y CA 1.028 59.050 58.100 -0.130 0.000 1.147 125 Y CB -0.321 37.883 38.460 -0.426 0.000 0.987 125 Y HN -0.136 nan 8.280 nan 0.000 0.509 126 V N -0.070 119.913 119.914 0.114 0.000 2.407 126 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 126 V C 1.985 178.097 176.094 0.030 0.000 1.055 126 V CA 1.888 64.222 62.300 0.056 0.000 1.049 126 V CB -0.683 31.153 31.823 0.021 0.000 0.662 126 V HN 0.453 nan 8.190 nan 0.000 0.455 127 Q N 0.409 120.220 119.800 0.018 0.000 2.226 127 Q HA -0.157 4.182 4.340 -0.002 0.000 0.204 127 Q C 2.395 178.399 176.000 0.006 0.000 0.975 127 Q CA 1.662 57.470 55.803 0.008 0.000 0.866 127 Q CB -0.230 28.505 28.738 -0.005 0.000 0.915 127 Q HN 0.824 nan 8.270 nan 0.000 0.440 128 S N -1.191 114.514 115.700 0.009 0.000 2.481 128 S HA 0.023 4.491 4.470 -0.002 0.000 0.231 128 S C 1.550 176.162 174.600 0.021 0.000 0.996 128 S CA 0.711 58.915 58.200 0.008 0.000 0.942 128 S CB 0.122 63.330 63.200 0.012 0.000 0.768 128 S HN 0.530 nan 8.310 nan 0.000 0.520 129 G N 0.988 109.800 108.800 0.020 0.000 2.176 129 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.253 129 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.253 129 G C 0.359 175.233 174.900 -0.043 0.000 0.979 129 G CA 0.382 45.491 45.100 0.015 0.000 0.641 129 G HN 0.559 nan 8.290 nan 0.000 0.530 130 D N -0.907 119.446 120.400 -0.078 0.000 2.366 130 D HA 0.258 4.896 4.640 -0.002 0.000 0.205 130 D C 0.399 176.300 176.300 -0.665 0.000 1.022 130 D CA 0.629 54.471 54.000 -0.262 0.000 0.868 130 D CB 0.255 40.926 40.800 -0.215 0.000 0.953 130 D HN 0.502 nan 8.370 nan 0.000 0.514 131 Y N -0.736 119.320 120.300 -0.407 0.000 2.524 131 Y HA 0.358 4.906 4.550 -0.002 0.000 0.344 131 Y C 1.231 176.670 175.900 -0.769 0.000 1.012 131 Y CA -0.794 57.043 58.100 -0.438 0.000 1.068 131 Y CB 1.573 39.950 38.460 -0.139 0.000 1.249 131 Y HN -0.102 nan 8.280 nan 0.000 0.468 132 H N -0.697 118.454 119.070 0.136 0.000 3.583 132 H HA 0.272 4.827 4.556 -0.001 0.000 0.251 132 H C -0.621 174.738 175.328 0.051 0.000 1.060 132 H CA 0.074 56.163 56.048 0.069 0.000 1.159 132 H CB 1.231 31.009 29.762 0.026 0.000 1.496 132 H HN 0.519 nan 8.280 nan 0.000 0.540 133 N N 1.500 120.280 118.700 0.133 0.000 2.675 133 N HA 0.265 5.003 4.740 -0.002 0.000 0.254 133 N C -0.929 174.607 175.510 0.043 0.000 1.224 133 N CA -0.009 53.087 53.050 0.075 0.000 0.777 133 N CB 2.018 40.549 38.487 0.072 0.000 1.256 133 N HN 0.094 nan 8.380 nan 0.000 0.531 134 I N 1.986 122.560 120.570 0.006 0.000 2.321 134 I HA 0.211 4.379 4.170 -0.002 0.000 0.291 134 I C 0.069 176.159 176.117 -0.044 0.000 0.998 134 I CA -0.869 60.406 61.300 -0.043 0.000 1.227 134 I CB 1.419 39.354 38.000 -0.109 0.000 1.368 134 I HN 0.152 nan 8.210 nan 0.000 0.466 135 L N 9.255 130.454 121.223 -0.040 0.000 2.315 135 L HA 0.373 4.712 4.340 -0.002 0.000 0.283 135 L C -0.550 176.305 176.870 -0.025 0.000 1.089 135 L CA 0.184 55.009 54.840 -0.025 0.000 0.833 135 L CB 0.880 42.926 42.059 -0.023 0.000 1.170 135 L HN 0.297 nan 8.230 nan 0.000 0.442 136 V N 6.170 126.087 119.914 0.006 0.000 2.448 136 V HA 0.584 4.703 4.120 -0.002 0.000 0.295 136 V C -0.215 175.993 176.094 0.190 0.000 1.025 136 V CA -0.637 61.682 62.300 0.031 0.000 0.859 136 V CB 1.740 33.515 31.823 -0.079 0.000 0.988 136 V HN 0.567 nan 8.190 nan 0.000 0.431 137 V N 2.842 122.869 119.914 0.188 0.000 2.769 137 V HA 0.855 4.974 4.120 -0.002 0.000 0.312 137 V C 0.492 176.733 176.094 0.244 0.000 1.061 137 V CA -0.447 61.970 62.300 0.196 0.000 0.931 137 V CB 2.247 34.103 31.823 0.055 0.000 1.010 137 V HN 0.966 nan 8.190 nan 0.000 0.433 138 G N 1.910 110.740 108.800 0.050 0.000 2.605 138 G HA2 0.751 4.709 3.960 -0.002 0.000 0.304 138 G HA3 0.751 4.709 3.960 -0.002 0.000 0.304 138 G C -0.700 174.126 174.900 -0.123 0.000 1.333 138 G CA -0.058 45.011 45.100 -0.051 0.000 0.973 138 G HN 1.144 nan 8.290 nan 0.000 0.507 139 A N 2.715 125.505 122.820 -0.049 0.000 2.486 139 A HA 0.888 5.207 4.320 -0.002 0.000 0.300 139 A C -1.482 176.084 177.584 -0.031 0.000 1.048 139 A CA -0.696 51.315 52.037 -0.045 0.000 0.696 139 A CB 2.190 21.179 19.000 -0.019 0.000 1.278 139 A HN 0.496 nan 8.150 nan 0.000 0.405 140 D N 0.524 120.909 120.400 -0.024 0.000 2.769 140 D HA 0.252 4.891 4.640 -0.002 0.000 0.219 140 D C -1.359 174.937 176.300 -0.007 0.000 1.245 140 D CA -0.346 53.640 54.000 -0.023 0.000 0.801 140 D CB 2.002 42.784 40.800 -0.030 0.000 1.598 140 D HN 0.529 nan 8.370 nan 0.000 0.485 141 K N 3.335 123.721 120.400 -0.024 0.000 2.602 141 K HA 0.307 4.626 4.320 -0.002 0.000 0.201 141 K C 0.961 177.515 176.600 -0.075 0.000 1.070 141 K CA -0.312 55.960 56.287 -0.025 0.000 1.026 141 K CB 0.108 32.592 32.500 -0.027 0.000 1.534 141 K HN 0.333 nan 8.250 nan 0.000 0.560 142 L N 0.819 122.001 121.223 -0.068 0.000 2.191 142 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 142 L C 2.108 178.875 176.870 -0.173 0.000 1.103 142 L CA 1.222 55.982 54.840 -0.134 0.000 0.769 142 L CB -0.548 41.438 42.059 -0.121 0.000 0.908 142 L HN 0.554 nan 8.230 nan 0.000 0.438 143 S N -0.306 115.251 115.700 -0.239 0.000 2.440 143 S HA -0.225 4.244 4.470 -0.002 0.000 0.238 143 S C 1.837 176.215 174.600 -0.370 0.000 1.010 143 S CA 1.053 58.937 58.200 -0.526 0.000 0.972 143 S CB -0.282 62.354 63.200 -0.940 0.000 0.774 143 S HN 0.436 nan 8.310 nan 0.000 0.501 144 K N 1.149 121.411 120.400 -0.231 0.000 2.155 144 K HA 0.163 4.481 4.320 -0.002 0.000 0.203 144 K C 1.702 178.212 176.600 -0.149 0.000 1.052 144 K CA 1.413 57.599 56.287 -0.169 0.000 0.948 144 K CB -0.240 32.188 32.500 -0.121 0.000 0.728 144 K HN 0.763 nan 8.250 nan 0.000 0.448 145 I N -2.245 118.231 120.570 -0.157 0.000 3.927 145 I HA 0.178 4.346 4.170 -0.002 0.000 0.332 145 I C -0.520 175.525 176.117 -0.120 0.000 1.485 145 I CA -0.472 60.747 61.300 -0.135 0.000 1.131 145 I CB 0.686 38.598 38.000 -0.146 0.000 1.092 145 I HN -0.267 nan 8.210 nan 0.000 0.410 146 T N 2.024 116.514 114.554 -0.107 0.000 2.832 146 T HA 0.099 4.447 4.350 -0.002 0.000 0.296 146 T C -0.138 174.565 174.700 0.005 0.000 0.968 146 T CA 0.090 62.183 62.100 -0.012 0.000 1.107 146 T CB 1.162 70.063 68.868 0.055 0.000 0.916 146 T HN 0.196 nan 8.240 nan 0.000 0.517 147 D N 3.401 123.826 120.400 0.043 0.000 2.344 147 D HA 0.033 4.672 4.640 -0.002 0.000 0.253 147 D C 0.840 177.189 176.300 0.081 0.000 1.255 147 D CA -0.596 53.427 54.000 0.039 0.000 0.894 147 D CB 0.373 41.196 40.800 0.037 0.000 1.067 147 D HN 0.245 nan 8.370 nan 0.000 0.492 148 L N 3.714 124.975 121.223 0.065 0.000 2.622 148 L HA -0.033 4.305 4.340 -0.002 0.000 0.233 148 L C 1.823 178.761 176.870 0.113 0.000 1.156 148 L CA 0.953 55.861 54.840 0.113 0.000 0.866 148 L CB -1.215 40.866 42.059 0.035 0.000 0.980 148 L HN 0.553 nan 8.230 nan 0.000 0.448 149 T N -5.634 108.969 114.554 0.082 0.000 3.054 149 T HA 0.041 4.390 4.350 -0.002 0.000 0.255 149 T C 0.464 175.212 174.700 0.079 0.000 1.035 149 T CA -0.352 61.794 62.100 0.077 0.000 0.941 149 T CB 0.171 69.068 68.868 0.048 0.000 1.026 149 T HN 0.071 nan 8.240 nan 0.000 0.533 150 D N 1.833 122.288 120.400 0.091 0.000 2.472 150 D HA 0.261 4.899 4.640 -0.002 0.000 0.234 150 D C 1.662 178.025 176.300 0.106 0.000 1.088 150 D CA -0.931 53.122 54.000 0.087 0.000 0.882 150 D CB 0.960 41.809 40.800 0.083 0.000 1.037 150 D HN 0.253 nan 8.370 nan 0.000 0.520 151 R N 1.731 122.286 120.500 0.091 0.000 2.133 151 R HA -0.164 4.175 4.340 -0.002 0.000 0.247 151 R C 1.059 177.478 176.300 0.199 0.000 1.151 151 R CA 1.426 57.587 56.100 0.101 0.000 0.971 151 R CB -0.540 29.745 30.300 -0.025 0.000 0.866 151 R HN 0.223 nan 8.270 nan 0.000 0.447 152 S N -0.004 115.819 115.700 0.206 0.000 2.423 152 S HA -0.080 4.389 4.470 -0.002 0.000 0.231 152 S C 1.723 176.373 174.600 0.082 0.000 1.014 152 S CA 1.650 59.971 58.200 0.201 0.000 0.965 152 S CB 0.005 63.307 63.200 0.169 0.000 0.785 152 S HN 0.783 nan 8.310 nan 0.000 0.495 153 T N -1.792 112.821 114.554 0.098 0.000 2.978 153 T HA 0.415 4.764 4.350 -0.002 0.000 0.248 153 T C 1.864 176.638 174.700 0.124 0.000 1.018 153 T CA 0.518 62.682 62.100 0.106 0.000 1.026 153 T CB -0.213 68.822 68.868 0.278 0.000 1.032 153 T HN 0.194 nan 8.240 nan 0.000 0.485 154 A N 2.137 125.034 122.820 0.129 0.000 1.978 154 A HA 0.027 4.345 4.320 -0.002 0.000 0.220 154 A C 2.461 180.050 177.584 0.010 0.000 1.170 154 A CA 1.995 54.139 52.037 0.178 0.000 0.636 154 A CB -1.079 18.052 19.000 0.217 0.000 0.810 154 A HN 0.979 nan 8.150 nan 0.000 0.448 155 V N -3.162 116.582 119.914 -0.283 0.000 3.541 155 V HA 0.163 4.282 4.120 -0.002 0.000 0.267 155 V C 1.744 177.697 176.094 -0.237 0.000 1.213 155 V CA 1.078 63.051 62.300 -0.545 0.000 1.149 155 V CB -0.539 30.981 31.823 -0.504 0.000 0.822 155 V HN 0.416 nan 8.190 nan 0.000 0.462 156 L N -1.260 119.802 121.223 -0.269 0.000 2.354 156 L HA 0.377 4.715 4.340 -0.002 0.000 0.212 156 L C 0.716 177.343 176.870 -0.406 0.000 1.091 156 L CA 0.481 55.043 54.840 -0.462 0.000 0.828 156 L CB -0.138 41.398 42.059 -0.872 0.000 0.973 156 L HN 0.245 nan 8.230 nan 0.000 0.461 157 F N -0.105 119.964 119.950 0.197 0.000 2.422 157 F HA 0.620 5.146 4.527 -0.002 0.000 0.333 157 F C 0.833 176.866 175.800 0.389 0.000 1.095 157 F CA -0.775 57.364 58.000 0.232 0.000 1.038 157 F CB 1.446 40.541 39.000 0.157 0.000 1.156 157 F HN -0.214 nan 8.300 nan 0.000 0.483 158 G N 0.684 109.803 108.800 0.531 0.000 2.818 158 G HA2 0.573 4.532 3.960 -0.002 0.000 0.286 158 G HA3 0.573 4.532 3.960 -0.002 0.000 0.286 158 G C -1.964 173.145 174.900 0.347 0.000 1.364 158 G CA -0.713 44.694 45.100 0.512 0.000 0.938 158 G HN 0.423 nan 8.290 nan 0.000 0.490 159 D N -1.015 119.576 120.400 0.318 0.000 2.340 159 D HA 0.747 5.385 4.640 -0.002 0.000 0.240 159 D C 0.348 176.686 176.300 0.063 0.000 1.001 159 D CA 0.208 54.308 54.000 0.167 0.000 0.888 159 D CB 1.948 42.853 40.800 0.176 0.000 1.310 159 D HN 0.868 nan 8.370 nan 0.000 0.474 160 G N -1.028 107.771 108.800 -0.001 0.000 2.322 160 G HA2 0.668 4.627 3.960 -0.002 0.000 0.295 160 G HA3 0.668 4.627 3.960 -0.002 0.000 0.295 160 G C -2.001 172.858 174.900 -0.069 0.000 1.369 160 G CA -0.191 44.850 45.100 -0.098 0.000 0.821 160 G HN 0.652 nan 8.290 nan 0.000 0.536 161 A N -1.449 121.311 122.820 -0.100 0.000 2.589 161 A HA 0.998 5.317 4.320 -0.002 0.000 0.296 161 A C -0.234 177.241 177.584 -0.182 0.000 1.062 161 A CA 0.246 52.222 52.037 -0.102 0.000 0.686 161 A CB 1.654 20.649 19.000 -0.008 0.000 1.282 161 A HN 2.338 nan 8.150 nan 0.000 0.404 162 G N -0.607 108.033 108.800 -0.268 0.000 2.612 162 G HA2 0.925 4.883 3.960 -0.002 0.000 0.298 162 G HA3 0.925 4.883 3.960 -0.002 0.000 0.298 162 G C -0.751 173.982 174.900 -0.279 0.000 1.336 162 G CA 0.080 44.962 45.100 -0.363 0.000 0.953 162 G HN 2.052 nan 8.290 nan 0.000 0.482 163 A N -0.233 122.451 122.820 -0.228 0.000 2.549 163 A HA 0.922 5.241 4.320 -0.002 0.000 0.297 163 A C -0.661 176.958 177.584 0.059 0.000 1.061 163 A CA -0.223 51.810 52.037 -0.006 0.000 0.690 163 A CB 1.735 20.686 19.000 -0.081 0.000 1.287 163 A HN 2.229 nan 8.150 nan 0.000 0.402 164 V N -1.008 119.020 119.914 0.190 0.000 3.114 164 V HA 0.798 4.917 4.120 -0.002 0.000 0.308 164 V C -1.141 174.992 176.094 0.064 0.000 1.168 164 V CA -0.986 61.417 62.300 0.172 0.000 1.015 164 V CB 1.918 33.892 31.823 0.252 0.000 1.050 164 V HN 0.708 nan 8.190 nan 0.000 0.433 165 I N 3.660 124.249 120.570 0.032 0.000 2.362 165 I HA 0.490 4.658 4.170 -0.002 0.000 0.289 165 I C -0.426 175.681 176.117 -0.017 0.000 0.994 165 I CA -0.705 60.596 61.300 0.000 0.000 1.158 165 I CB 1.474 39.473 38.000 -0.003 0.000 1.315 165 I HN 0.486 nan 8.210 nan 0.000 0.451 166 I N 5.257 125.809 120.570 -0.030 0.000 2.353 166 I HA 0.702 4.871 4.170 -0.002 0.000 0.293 166 I C 0.659 176.764 176.117 -0.021 0.000 0.992 166 I CA 0.035 61.309 61.300 -0.043 0.000 1.268 166 I CB 1.100 39.059 38.000 -0.069 0.000 1.387 166 I HN 0.710 nan 8.210 nan 0.000 0.478 167 G N 5.589 114.378 108.800 -0.018 0.000 2.488 167 G HA2 0.278 4.237 3.960 -0.002 0.000 0.301 167 G HA3 0.278 4.237 3.960 -0.002 0.000 0.301 167 G C -1.254 173.649 174.900 0.004 0.000 1.339 167 G CA -0.718 44.389 45.100 0.011 0.000 0.803 167 G HN 0.469 nan 8.290 nan 0.000 0.482 168 E N -0.523 119.694 120.200 0.029 0.000 2.392 168 E HA 0.391 4.740 4.350 -0.002 0.000 0.264 168 E C 0.311 176.906 176.600 -0.007 0.000 1.024 168 E CA -0.082 56.328 56.400 0.017 0.000 0.903 168 E CB 1.733 31.456 29.700 0.039 0.000 0.963 168 E HN 0.644 nan 8.360 nan 0.000 0.432 169 V N -1.049 118.854 119.914 -0.019 0.000 3.126 169 V HA 0.497 4.616 4.120 -0.002 0.000 0.314 169 V C 0.113 176.194 176.094 -0.022 0.000 1.138 169 V CA -1.193 61.085 62.300 -0.035 0.000 1.034 169 V CB 1.571 33.356 31.823 -0.063 0.000 1.075 169 V HN 0.752 nan 8.190 nan 0.000 0.442 170 S N 0.268 115.953 115.700 -0.024 0.000 2.576 170 S HA 0.166 4.635 4.470 -0.002 0.000 0.272 170 S C 0.199 174.794 174.600 -0.008 0.000 1.352 170 S CA -0.299 57.893 58.200 -0.013 0.000 1.021 170 S CB -0.023 63.169 63.200 -0.012 0.000 0.887 170 S HN 0.867 nan 8.310 nan 0.000 0.542 171 E N 0.574 120.773 120.200 -0.002 0.000 2.534 171 E HA 0.137 4.485 4.350 -0.002 0.000 0.264 171 E C 1.546 178.148 176.600 0.003 0.000 0.981 171 E CA 1.578 57.979 56.400 0.001 0.000 0.948 171 E CB 0.249 29.951 29.700 0.003 0.000 0.934 171 E HN 1.085 nan 8.360 nan 0.000 0.459 172 G N 4.039 112.842 108.800 0.005 0.000 2.328 172 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.256 172 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.256 172 G C 0.544 175.449 174.900 0.010 0.000 1.014 172 G CA 0.719 45.824 45.100 0.008 0.000 0.620 172 G HN 0.510 nan 8.290 nan 0.000 0.530 173 R N 0.385 120.887 120.500 0.003 0.000 2.553 173 R HA 0.595 4.933 4.340 -0.002 0.000 0.263 173 R C 0.935 177.230 176.300 -0.008 0.000 1.066 173 R CA 0.307 56.406 56.100 -0.002 0.000 1.135 173 R CB 0.916 31.203 30.300 -0.021 0.000 1.148 173 R HN 1.484 nan 8.270 nan 0.000 0.558 174 G N 0.513 109.305 108.800 -0.014 0.000 2.548 174 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.208 174 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.208 174 G C -0.471 174.439 174.900 0.016 0.000 1.308 174 G CA -0.937 44.153 45.100 -0.018 0.000 0.924 174 G HN 0.498 nan 8.290 nan 0.000 0.540 175 I N 2.152 122.733 120.570 0.018 0.000 2.483 175 I HA 0.067 4.235 4.170 -0.002 0.000 0.291 175 I C 1.533 177.690 176.117 0.066 0.000 1.112 175 I CA -0.536 60.792 61.300 0.047 0.000 1.350 175 I CB 0.252 38.273 38.000 0.034 0.000 1.419 175 I HN 0.366 nan 8.210 nan 0.000 0.523 176 I N 3.814 124.424 120.570 0.066 0.000 2.400 176 I HA -0.027 4.141 4.170 -0.002 0.000 0.248 176 I C 1.140 177.292 176.117 0.059 0.000 1.109 176 I CA 1.062 62.394 61.300 0.053 0.000 1.425 176 I CB -0.966 37.056 38.000 0.036 0.000 1.094 176 I HN 0.653 nan 8.210 nan 0.000 0.425 177 S N -0.085 115.663 115.700 0.079 0.000 2.588 177 S HA 0.686 5.155 4.470 -0.002 0.000 0.269 177 S C -1.018 173.649 174.600 0.112 0.000 1.157 177 S CA -0.683 57.536 58.200 0.032 0.000 0.824 177 S CB 2.372 65.563 63.200 -0.016 0.000 1.126 177 S HN 0.261 nan 8.310 nan 0.000 0.464 178 Y N -1.263 119.047 120.300 0.016 0.000 2.750 178 Y HA 0.842 5.389 4.550 -0.004 0.000 0.335 178 Y C -1.509 174.403 175.900 0.021 0.000 1.252 178 Y CA -0.713 57.398 58.100 0.019 0.000 1.064 178 Y CB 0.616 39.069 38.460 -0.012 0.000 1.321 178 Y HN 1.131 nan 8.280 nan 0.000 0.451 179 E N 1.595 121.943 120.200 0.247 0.000 2.388 179 E HA 0.691 5.040 4.350 -0.002 0.000 0.280 179 E C -2.074 174.638 176.600 0.188 0.000 1.019 179 E CA -1.101 55.395 56.400 0.160 0.000 0.806 179 E CB 2.513 32.286 29.700 0.122 0.000 1.246 179 E HN 0.794 nan 8.360 nan 0.000 0.443 180 M N 1.288 120.903 119.600 0.026 0.000 2.531 180 M HA 0.793 5.271 4.480 -0.002 0.000 0.286 180 M C -0.447 175.631 176.300 -0.369 0.000 1.232 180 M CA -0.531 54.624 55.300 -0.242 0.000 0.877 180 M CB 2.822 35.004 32.600 -0.695 0.000 1.726 180 M HN 0.816 nan 8.290 nan 0.000 0.463 181 G N 0.254 108.541 108.800 -0.855 0.000 2.645 181 G HA2 0.849 4.807 3.960 -0.002 0.000 0.292 181 G HA3 0.849 4.807 3.960 -0.002 0.000 0.292 181 G C -1.826 172.245 174.900 -1.382 0.000 1.415 181 G CA -0.460 43.960 45.100 -1.132 0.000 0.785 181 G HN 0.935 nan 8.290 nan 0.000 0.483 182 S N -0.972 114.089 115.700 -1.064 0.000 2.567 182 S HA 0.673 5.142 4.470 -0.002 0.000 0.270 182 S C -2.451 172.121 174.600 -0.047 0.000 1.152 182 S CA -0.675 57.225 58.200 -0.500 0.000 0.835 182 S CB 2.593 65.680 63.200 -0.189 0.000 1.115 182 S HN 0.853 nan 8.310 nan 0.000 0.459 183 D N 0.178 120.663 120.400 0.142 0.000 2.323 183 D HA 0.408 5.047 4.640 -0.002 0.000 0.242 183 D C 1.032 177.366 176.300 0.056 0.000 1.347 183 D CA 0.014 54.119 54.000 0.175 0.000 0.988 183 D CB 0.974 41.965 40.800 0.318 0.000 1.314 183 D HN 0.782 nan 8.370 nan 0.000 0.564 184 G N 1.668 110.479 108.800 0.020 0.000 2.559 184 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.216 184 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.216 184 G C 1.336 176.210 174.900 -0.044 0.000 1.126 184 G CA 1.349 46.437 45.100 -0.020 0.000 0.778 184 G HN 0.539 nan 8.290 nan 0.000 0.543 185 T N -2.429 112.111 114.554 -0.023 0.000 3.113 185 T HA 0.163 4.512 4.350 -0.002 0.000 0.263 185 T C 2.016 176.646 174.700 -0.117 0.000 1.143 185 T CA 1.134 63.205 62.100 -0.048 0.000 1.090 185 T CB 0.190 69.059 68.868 0.001 0.000 0.922 185 T HN 0.139 nan 8.240 nan 0.000 0.521 186 G N 0.044 108.776 108.800 -0.113 0.000 3.189 186 G HA2 0.415 4.373 3.960 -0.002 0.000 0.225 186 G HA3 0.415 4.373 3.960 -0.002 0.000 0.225 186 G C 1.325 176.093 174.900 -0.220 0.000 1.159 186 G CA 0.106 45.100 45.100 -0.176 0.000 0.763 186 G HN 0.535 nan 8.290 nan 0.000 0.549 187 G N 2.211 110.907 108.800 -0.173 0.000 2.442 187 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 187 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 187 G C 1.743 176.579 174.900 -0.107 0.000 1.141 187 G CA 1.171 46.205 45.100 -0.111 0.000 0.763 187 G HN 0.579 nan 8.290 nan 0.000 0.554 188 K N 0.169 120.416 120.400 -0.255 0.000 2.442 188 K HA -0.078 4.240 4.320 -0.002 0.000 0.198 188 K C 1.567 178.231 176.600 0.107 0.000 1.042 188 K CA 1.072 57.249 56.287 -0.184 0.000 0.958 188 K CB -0.320 32.040 32.500 -0.233 0.000 0.766 188 K HN 0.337 nan 8.250 nan 0.000 0.474 189 H N 0.399 119.571 119.070 0.170 0.000 2.544 189 H HA 0.189 4.744 4.556 -0.001 0.000 0.269 189 H C 0.031 175.474 175.328 0.191 0.000 0.970 189 H CA 0.171 56.321 56.048 0.170 0.000 1.219 189 H CB 0.317 30.142 29.762 0.105 0.000 1.421 189 H HN 0.121 nan 8.280 nan 0.000 0.555 190 L N 1.076 122.491 121.223 0.320 0.000 2.661 190 L HA 0.278 4.616 4.340 -0.002 0.000 0.263 190 L C -1.730 175.279 176.870 0.231 0.000 0.956 190 L CA -0.997 53.967 54.840 0.208 0.000 0.918 190 L CB 0.659 42.837 42.059 0.198 0.000 1.280 190 L HN 0.110 nan 8.230 nan 0.000 0.416 191 Y N 3.648 123.972 120.300 0.040 0.000 2.677 191 Y HA 0.634 5.183 4.550 -0.001 0.000 0.334 191 Y C -2.175 173.722 175.900 -0.004 0.000 1.196 191 Y CA -1.489 56.614 58.100 0.005 0.000 1.059 191 Y CB 1.039 39.496 38.460 -0.005 0.000 1.315 191 Y HN 0.461 nan 8.280 nan 0.000 0.455 192 L N 3.458 124.755 121.223 0.123 0.000 2.255 192 L HA 0.332 4.671 4.340 -0.002 0.000 0.289 192 L C -0.554 176.413 176.870 0.162 0.000 1.046 192 L CA 0.070 54.925 54.840 0.026 0.000 0.816 192 L CB 0.166 42.228 42.059 0.006 0.000 1.197 192 L HN 0.975 nan 8.230 nan 0.000 0.427 193 D N 3.588 124.033 120.400 0.074 0.000 2.451 193 D HA -0.063 4.576 4.640 -0.002 0.000 0.254 193 D C 1.213 177.579 176.300 0.110 0.000 1.204 193 D CA 0.489 54.600 54.000 0.186 0.000 0.896 193 D CB 0.871 41.728 40.800 0.095 0.000 1.136 193 D HN 0.518 nan 8.370 nan 0.000 0.499 194 K N 2.174 122.643 120.400 0.114 0.000 2.152 194 K HA -0.137 4.181 4.320 -0.002 0.000 0.206 194 K C 0.681 177.303 176.600 0.036 0.000 1.048 194 K CA 1.191 57.512 56.287 0.056 0.000 0.933 194 K CB 0.233 32.756 32.500 0.039 0.000 0.721 194 K HN 0.543 nan 8.250 nan 0.000 0.447 195 D N -1.434 118.991 120.400 0.042 0.000 2.338 195 D HA -0.035 4.604 4.640 -0.002 0.000 0.208 195 D C 1.485 177.796 176.300 0.019 0.000 0.997 195 D CA 0.910 54.926 54.000 0.026 0.000 0.880 195 D CB 0.478 41.295 40.800 0.028 0.000 0.980 195 D HN 0.024 nan 8.370 nan 0.000 0.509 196 T N -1.229 113.338 114.554 0.022 0.000 3.015 196 T HA 0.246 4.595 4.350 -0.002 0.000 0.250 196 T C 1.343 176.039 174.700 -0.007 0.000 1.057 196 T CA 1.037 63.142 62.100 0.008 0.000 1.066 196 T CB 0.294 69.169 68.868 0.012 0.000 0.959 196 T HN 0.279 nan 8.240 nan 0.000 0.488 197 G N 1.830 110.626 108.800 -0.006 0.000 2.162 197 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.260 197 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.260 197 G C 0.001 174.875 174.900 -0.044 0.000 0.976 197 G CA 0.170 45.255 45.100 -0.024 0.000 0.655 197 G HN 0.421 nan 8.290 nan 0.000 0.533 198 K N -0.251 120.123 120.400 -0.044 0.000 2.208 198 K HA 0.596 4.914 4.320 -0.002 0.000 0.247 198 K C 0.244 176.783 176.600 -0.102 0.000 0.953 198 K CA -1.164 55.084 56.287 -0.065 0.000 0.837 198 K CB 2.133 34.608 32.500 -0.043 0.000 1.131 198 K HN 0.236 nan 8.250 nan 0.000 0.431 199 L N 2.329 123.479 121.223 -0.121 0.000 2.462 199 L HA 0.073 4.412 4.340 -0.002 0.000 0.272 199 L C -0.187 176.587 176.870 -0.162 0.000 1.166 199 L CA 0.385 55.127 54.840 -0.163 0.000 0.880 199 L CB 0.268 42.212 42.059 -0.191 0.000 1.142 199 L HN 0.200 nan 8.230 nan 0.000 0.473 200 K N 7.210 127.404 120.400 -0.343 0.000 2.244 200 K HA 0.496 4.815 4.320 -0.002 0.000 0.260 200 K C -1.007 175.438 176.600 -0.259 0.000 0.951 200 K CA -0.503 55.545 56.287 -0.399 0.000 0.826 200 K CB 2.149 34.109 32.500 -0.900 0.000 1.108 200 K HN 0.690 nan 8.250 nan 0.000 0.433 201 M N 2.496 122.069 119.600 -0.045 0.000 2.484 201 M HA 0.312 4.790 4.480 -0.002 0.000 0.289 201 M C -1.435 174.936 176.300 0.118 0.000 1.206 201 M CA -0.600 54.746 55.300 0.077 0.000 0.892 201 M CB 2.017 34.707 32.600 0.150 0.000 1.712 201 M HN 0.335 nan 8.290 nan 0.000 0.462 202 N N 2.443 121.240 118.700 0.162 0.000 2.816 202 N HA 0.291 5.030 4.740 -0.002 0.000 0.236 202 N C 0.661 176.242 175.510 0.119 0.000 1.076 202 N CA 0.361 53.495 53.050 0.140 0.000 0.902 202 N CB 1.106 39.696 38.487 0.172 0.000 1.149 202 N HN 0.962 nan 8.380 nan 0.000 0.506 203 G N 2.703 111.570 108.800 0.112 0.000 2.513 203 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.219 203 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.219 203 G C 1.400 176.374 174.900 0.123 0.000 1.160 203 G CA 0.735 45.906 45.100 0.118 0.000 0.767 203 G HN 0.623 nan 8.290 nan 0.000 0.571 204 R N 0.262 120.801 120.500 0.064 0.000 2.083 204 R HA -0.104 4.234 4.340 -0.002 0.000 0.237 204 R C 2.406 178.755 176.300 0.083 0.000 1.137 204 R CA 1.741 57.870 56.100 0.047 0.000 0.951 204 R CB -0.292 30.010 30.300 0.003 0.000 0.851 204 R HN 0.317 nan 8.270 nan 0.000 0.434 205 E N 0.120 120.319 120.200 -0.002 0.000 2.072 205 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 205 E C 2.120 178.751 176.600 0.051 0.000 0.985 205 E CA 1.140 57.475 56.400 -0.108 0.000 0.801 205 E CB -0.089 29.275 29.700 -0.560 0.000 0.750 205 E HN 0.228 nan 8.360 nan 0.000 0.452 206 V N 1.240 121.239 119.914 0.142 0.000 2.358 206 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 206 V C 2.125 178.379 176.094 0.266 0.000 1.047 206 V CA 1.530 63.998 62.300 0.279 0.000 1.035 206 V CB -0.596 31.404 31.823 0.295 0.000 0.658 206 V HN 0.142 nan 8.190 nan 0.000 0.452 207 F N 1.317 121.317 119.950 0.084 0.000 2.065 207 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 207 F C 2.428 178.216 175.800 -0.020 0.000 1.112 207 F CA 2.117 60.131 58.000 0.024 0.000 1.212 207 F CB -0.253 38.745 39.000 -0.003 0.000 0.975 207 F HN 0.023 nan 8.300 nan 0.000 0.476 208 K N -0.598 119.934 120.400 0.221 0.000 2.020 208 K HA -0.251 4.068 4.320 -0.002 0.000 0.212 208 K C 2.054 178.631 176.600 -0.037 0.000 1.050 208 K CA 2.150 58.494 56.287 0.094 0.000 0.929 208 K CB -0.874 31.691 32.500 0.110 0.000 0.714 208 K HN 0.390 nan 8.250 nan 0.000 0.443 209 F N 1.696 121.597 119.950 -0.081 0.000 2.102 209 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 209 F C 2.209 177.861 175.800 -0.246 0.000 1.105 209 F CA 1.405 59.337 58.000 -0.113 0.000 1.239 209 F CB -0.559 38.437 39.000 -0.006 0.000 0.991 209 F HN -0.011 nan 8.300 nan 0.000 0.474 210 A N 0.366 122.814 122.820 -0.620 0.000 1.883 210 A HA -0.136 4.182 4.320 -0.002 0.000 0.217 210 A C 2.326 179.268 177.584 -1.071 0.000 1.186 210 A CA 2.205 53.622 52.037 -1.034 0.000 0.624 210 A CB -1.481 17.232 19.000 -0.478 0.000 0.822 210 A HN 0.324 nan 8.150 nan 0.000 0.444 211 V N 0.169 119.625 119.914 -0.763 0.000 2.287 211 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 211 V C 2.696 178.468 176.094 -0.537 0.000 1.053 211 V CA 2.530 64.452 62.300 -0.630 0.000 1.027 211 V CB -0.861 30.635 31.823 -0.545 0.000 0.646 211 V HN 0.703 nan 8.190 nan 0.000 0.447 212 R N 0.234 120.438 120.500 -0.493 0.000 2.073 212 R HA -0.140 4.199 4.340 -0.002 0.000 0.234 212 R C 1.977 177.979 176.300 -0.497 0.000 1.134 212 R CA 2.003 57.861 56.100 -0.404 0.000 0.952 212 R CB -0.766 29.351 30.300 -0.305 0.000 0.850 212 R HN 0.436 nan 8.270 nan 0.000 0.433 213 I N 0.125 120.242 120.570 -0.755 0.000 2.353 213 I HA -0.090 4.078 4.170 -0.002 0.000 0.248 213 I C 2.228 178.021 176.117 -0.541 0.000 1.119 213 I CA 1.324 62.169 61.300 -0.758 0.000 1.417 213 I CB -0.255 37.094 38.000 -1.085 0.000 1.078 213 I HN 0.382 nan 8.210 nan 0.000 0.421 214 M N -0.326 118.866 119.600 -0.680 0.000 2.108 214 M HA -0.157 4.322 4.480 -0.002 0.000 0.261 214 M C 2.099 178.288 176.300 -0.184 0.000 1.066 214 M CA 2.311 57.399 55.300 -0.353 0.000 1.107 214 M CB -0.687 31.617 32.600 -0.493 0.000 1.356 214 M HN 0.305 nan 8.290 nan 0.000 0.406 215 G N -0.343 108.298 108.800 -0.265 0.000 2.394 215 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.214 215 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.214 215 G C 0.975 175.787 174.900 -0.147 0.000 1.176 215 G CA 1.012 45.995 45.100 -0.196 0.000 0.786 215 G HN 0.428 nan 8.290 nan 0.000 0.533 216 D N 1.044 121.332 120.400 -0.188 0.000 2.097 216 D HA -0.016 4.622 4.640 -0.002 0.000 0.195 216 D C 2.809 179.059 176.300 -0.083 0.000 0.989 216 D CA 1.290 55.203 54.000 -0.146 0.000 0.827 216 D CB -0.433 40.244 40.800 -0.205 0.000 0.966 216 D HN 0.285 nan 8.370 nan 0.000 0.456 217 A N 0.298 123.066 122.820 -0.086 0.000 1.930 217 A HA -0.106 4.212 4.320 -0.002 0.000 0.217 217 A C 2.409 180.055 177.584 0.103 0.000 1.175 217 A CA 1.543 53.607 52.037 0.044 0.000 0.627 217 A CB -0.444 18.635 19.000 0.132 0.000 0.815 217 A HN 0.126 nan 8.150 nan 0.000 0.443 218 S N -0.341 115.418 115.700 0.099 0.000 2.356 218 S HA -0.138 4.330 4.470 -0.002 0.000 0.223 218 S C 2.101 176.793 174.600 0.153 0.000 1.032 218 S CA 1.875 60.183 58.200 0.179 0.000 1.005 218 S CB -0.563 62.754 63.200 0.195 0.000 0.867 218 S HN 0.697 nan 8.310 nan 0.000 0.449 219 T N 1.812 116.412 114.554 0.077 0.000 2.684 219 T HA -0.117 4.231 4.350 -0.002 0.000 0.267 219 T C 1.932 176.666 174.700 0.056 0.000 1.036 219 T CA 1.379 63.514 62.100 0.058 0.000 1.148 219 T CB -0.232 68.640 68.868 0.006 0.000 0.863 219 T HN 0.273 nan 8.240 nan 0.000 0.436 220 R N 0.474 121.002 120.500 0.046 0.000 2.091 220 R HA -0.101 4.238 4.340 -0.002 0.000 0.238 220 R C 2.603 178.930 176.300 0.045 0.000 1.136 220 R CA 1.574 57.699 56.100 0.041 0.000 0.959 220 R CB -0.537 29.791 30.300 0.047 0.000 0.856 220 R HN 0.484 nan 8.270 nan 0.000 0.437 221 V N -2.825 117.132 119.914 0.070 0.000 2.719 221 V HA -0.054 4.064 4.120 -0.002 0.000 0.252 221 V C 1.973 178.098 176.094 0.052 0.000 1.065 221 V CA 1.093 63.429 62.300 0.059 0.000 1.086 221 V CB -0.341 31.537 31.823 0.091 0.000 0.700 221 V HN 0.016 nan 8.190 nan 0.000 0.467 222 V N 1.242 121.200 119.914 0.073 0.000 2.358 222 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 222 V C 2.762 178.880 176.094 0.040 0.000 1.047 222 V CA 2.544 64.882 62.300 0.063 0.000 1.035 222 V CB -0.742 31.146 31.823 0.109 0.000 0.658 222 V HN 0.609 nan 8.190 nan 0.000 0.452 223 E N 0.055 120.277 120.200 0.037 0.000 2.072 223 E HA -0.221 4.127 4.350 -0.002 0.000 0.191 223 E C 2.223 178.828 176.600 0.009 0.000 0.985 223 E CA 1.109 57.522 56.400 0.021 0.000 0.801 223 E CB -0.207 29.504 29.700 0.017 0.000 0.750 223 E HN 0.544 nan 8.360 nan 0.000 0.452 224 K N 0.439 120.840 120.400 0.002 0.000 2.281 224 K HA -0.087 4.231 4.320 -0.002 0.000 0.203 224 K C 1.790 178.382 176.600 -0.013 0.000 1.046 224 K CA 1.033 57.310 56.287 -0.016 0.000 0.938 224 K CB 0.002 32.477 32.500 -0.041 0.000 0.737 224 K HN 0.059 nan 8.250 nan 0.000 0.458 225 A N 0.724 123.544 122.820 0.001 0.000 2.275 225 A HA 0.040 4.358 4.320 -0.002 0.000 0.212 225 A C -0.012 177.575 177.584 0.005 0.000 1.201 225 A CA 0.067 52.106 52.037 0.004 0.000 0.843 225 A CB -0.411 18.595 19.000 0.010 0.000 0.873 225 A HN 0.503 nan 8.150 nan 0.000 0.492 226 N N -1.349 117.354 118.700 0.005 0.000 2.754 226 N HA -0.144 4.594 4.740 -0.002 0.000 0.248 226 N C -0.471 175.045 175.510 0.010 0.000 1.093 226 N CA 0.540 53.594 53.050 0.006 0.000 0.699 226 N CB -1.186 37.303 38.487 0.003 0.000 1.016 226 N HN 0.521 nan 8.380 nan 0.000 0.552 227 L N -1.101 120.131 121.223 0.013 0.000 2.267 227 L HA 0.718 5.056 4.340 -0.002 0.000 0.264 227 L C 0.902 177.787 176.870 0.026 0.000 1.021 227 L CA -0.682 54.167 54.840 0.015 0.000 0.861 227 L CB 1.710 43.774 42.059 0.009 0.000 1.443 227 L HN 0.144 nan 8.230 nan 0.000 0.475 228 T N -4.575 109.998 114.554 0.031 0.000 2.865 228 T HA 0.172 4.521 4.350 -0.002 0.000 0.294 228 T C 0.621 175.364 174.700 0.073 0.000 1.119 228 T CA -0.007 62.121 62.100 0.047 0.000 1.007 228 T CB 1.532 70.422 68.868 0.036 0.000 1.225 228 T HN 0.472 nan 8.240 nan 0.000 0.515 229 S N 0.240 116.004 115.700 0.106 0.000 2.380 229 S HA -0.207 4.262 4.470 -0.002 0.000 0.229 229 S C 1.374 176.059 174.600 0.142 0.000 1.043 229 S CA 2.292 60.599 58.200 0.179 0.000 1.038 229 S CB -1.089 62.192 63.200 0.135 0.000 0.872 229 S HN 0.745 nan 8.310 nan 0.000 0.456 230 D N 1.029 121.477 120.400 0.081 0.000 2.218 230 D HA -0.081 4.558 4.640 -0.002 0.000 0.204 230 D C 1.206 177.527 176.300 0.035 0.000 0.976 230 D CA 1.019 55.053 54.000 0.057 0.000 0.853 230 D CB -0.468 40.354 40.800 0.037 0.000 0.939 230 D HN 0.561 nan 8.370 nan 0.000 0.481 231 D N 0.405 120.820 120.400 0.024 0.000 2.363 231 D HA -0.023 4.615 4.640 -0.002 0.000 0.220 231 D C 0.770 177.052 176.300 -0.030 0.000 0.994 231 D CA 0.208 54.209 54.000 0.001 0.000 0.890 231 D CB 0.671 41.472 40.800 0.001 0.000 0.906 231 D HN 0.200 nan 8.370 nan 0.000 0.530 232 I N 2.082 122.624 120.570 -0.047 0.000 2.352 232 I HA 0.020 4.189 4.170 -0.002 0.000 0.290 232 I C 1.217 177.260 176.117 -0.124 0.000 1.036 232 I CA -0.208 60.992 61.300 -0.167 0.000 1.336 232 I CB 1.264 39.018 38.000 -0.410 0.000 1.407 232 I HN -0.221 nan 8.210 nan 0.000 0.497 233 D N 5.647 125.971 120.400 -0.127 0.000 2.162 233 D HA 0.112 4.751 4.640 -0.002 0.000 0.203 233 D C 0.492 176.739 176.300 -0.088 0.000 0.967 233 D CA 1.209 55.160 54.000 -0.082 0.000 0.840 233 D CB 0.894 41.649 40.800 -0.075 0.000 0.972 233 D HN 0.321 nan 8.370 nan 0.000 0.482 234 L N -0.011 121.116 121.223 -0.161 0.000 2.445 234 L HA 0.335 4.674 4.340 -0.002 0.000 0.262 234 L C -1.402 175.343 176.870 -0.208 0.000 0.974 234 L CA -0.745 54.024 54.840 -0.118 0.000 0.822 234 L CB 2.643 44.630 42.059 -0.121 0.000 1.339 234 L HN -0.248 nan 8.230 nan 0.000 0.409 235 F N 3.843 123.788 119.950 -0.009 0.000 2.402 235 F HA 0.494 5.019 4.527 -0.003 0.000 0.355 235 F C 0.121 175.931 175.800 0.016 0.000 1.123 235 F CA -0.362 57.646 58.000 0.014 0.000 1.021 235 F CB 1.395 40.405 39.000 0.016 0.000 1.160 235 F HN 0.127 nan 8.300 nan 0.000 0.451 236 I N 6.857 127.535 120.570 0.180 0.000 2.460 236 I HA 0.277 4.445 4.170 -0.002 0.000 0.277 236 I C -2.522 173.693 176.117 0.163 0.000 1.057 236 I CA -1.779 59.598 61.300 0.128 0.000 1.179 236 I CB 1.027 39.063 38.000 0.060 0.000 1.329 236 I HN 0.248 nan 8.210 nan 0.000 0.478 237 P HA 0.118 nan 4.420 nan 0.000 0.280 237 P C -0.522 176.835 177.300 0.094 0.000 1.272 237 P CA -0.327 62.882 63.100 0.182 0.000 0.819 237 P CB 0.932 32.772 31.700 0.233 0.000 1.122 238 H N 1.671 120.647 119.070 -0.157 0.000 2.964 238 H HA 0.002 4.557 4.556 -0.001 0.000 0.328 238 H C 0.004 175.265 175.328 -0.110 0.000 1.030 238 H CA 0.019 55.908 56.048 -0.265 0.000 1.445 238 H CB 0.563 29.881 29.762 -0.740 0.000 1.449 238 H HN 0.249 nan 8.280 nan 0.000 0.581 239 Q N 4.802 124.391 119.800 -0.352 0.000 3.181 239 Q HA 0.127 4.466 4.340 -0.002 0.000 0.293 239 Q C 0.716 176.456 176.000 -0.433 0.000 1.406 239 Q CA 0.154 55.798 55.803 -0.265 0.000 1.026 239 Q CB 0.726 29.424 28.738 -0.066 0.000 1.630 239 Q HN 0.674 nan 8.270 nan 0.000 0.553 240 A N 1.606 124.097 122.820 -0.548 0.000 2.030 240 A HA 0.066 4.385 4.320 -0.002 0.000 0.215 240 A C 0.683 178.209 177.584 -0.097 0.000 1.164 240 A CA 0.603 52.451 52.037 -0.315 0.000 0.697 240 A CB 0.297 19.237 19.000 -0.100 0.000 0.827 240 A HN 0.586 nan 8.150 nan 0.000 0.457 241 N N -1.841 116.823 118.700 -0.059 0.000 3.126 241 N HA 0.148 4.886 4.740 -0.002 0.000 0.233 241 N C 0.127 175.630 175.510 -0.010 0.000 1.069 241 N CA -0.586 52.451 53.050 -0.022 0.000 1.071 241 N CB 0.577 39.089 38.487 0.043 0.000 1.683 241 N HN -0.126 nan 8.380 nan 0.000 0.586 242 I N 2.679 123.239 120.570 -0.018 0.000 2.315 242 I HA -0.105 4.063 4.170 -0.002 0.000 0.248 242 I C 1.937 178.059 176.117 0.010 0.000 1.117 242 I CA 1.503 62.796 61.300 -0.012 0.000 1.404 242 I CB -0.406 37.578 38.000 -0.025 0.000 1.071 242 I HN 0.659 nan 8.210 nan 0.000 0.419 243 R N 0.165 120.696 120.500 0.051 0.000 2.073 243 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 243 R C 2.286 178.653 176.300 0.111 0.000 1.134 243 R CA 1.399 57.580 56.100 0.134 0.000 0.952 243 R CB -0.248 30.198 30.300 0.244 0.000 0.850 243 R HN 0.326 nan 8.270 nan 0.000 0.433 244 I N 0.581 121.159 120.570 0.013 0.000 2.179 244 I HA -0.310 3.859 4.170 -0.002 0.000 0.242 244 I C 2.400 178.402 176.117 -0.190 0.000 1.088 244 I CA 1.493 62.596 61.300 -0.328 0.000 1.357 244 I CB -0.153 37.673 38.000 -0.291 0.000 1.051 244 I HN 0.197 nan 8.210 nan 0.000 0.409 245 M N -0.160 119.401 119.600 -0.064 0.000 2.117 245 M HA -0.221 4.258 4.480 -0.002 0.000 0.262 245 M C 2.174 178.439 176.300 -0.058 0.000 1.065 245 M CA 1.827 57.108 55.300 -0.032 0.000 1.114 245 M CB -0.382 32.221 32.600 0.005 0.000 1.361 245 M HN 0.143 nan 8.290 nan 0.000 0.408 246 E N -0.525 119.649 120.200 -0.044 0.000 2.047 246 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 246 E C 2.124 178.686 176.600 -0.063 0.000 0.987 246 E CA 1.304 57.677 56.400 -0.044 0.000 0.799 246 E CB -0.077 29.611 29.700 -0.020 0.000 0.752 246 E HN 0.346 nan 8.360 nan 0.000 0.449 247 S N 0.131 115.796 115.700 -0.059 0.000 2.387 247 S HA -0.221 4.248 4.470 -0.002 0.000 0.230 247 S C 1.948 176.469 174.600 -0.133 0.000 1.035 247 S CA 1.374 59.531 58.200 -0.072 0.000 1.014 247 S CB -0.115 63.047 63.200 -0.063 0.000 0.836 247 S HN 0.352 nan 8.310 nan 0.000 0.466 248 A N 0.920 123.636 122.820 -0.174 0.000 2.067 248 A HA 0.122 4.440 4.320 -0.002 0.000 0.217 248 A C 2.082 179.552 177.584 -0.189 0.000 1.156 248 A CA 1.051 52.967 52.037 -0.201 0.000 0.683 248 A CB -0.463 18.401 19.000 -0.225 0.000 0.808 248 A HN 0.613 nan 8.150 nan 0.000 0.455 249 R N 0.262 120.669 120.500 -0.155 0.000 2.057 249 R HA -0.100 4.239 4.340 -0.002 0.000 0.229 249 R C 1.815 178.027 176.300 -0.147 0.000 1.136 249 R CA 1.533 57.532 56.100 -0.168 0.000 0.952 249 R CB -0.333 29.902 30.300 -0.109 0.000 0.848 249 R HN 0.597 nan 8.270 nan 0.000 0.430 250 E N 0.166 120.303 120.200 -0.105 0.000 2.130 250 E HA -0.276 4.073 4.350 -0.002 0.000 0.196 250 E C 2.089 178.632 176.600 -0.095 0.000 0.998 250 E CA 1.465 57.815 56.400 -0.083 0.000 0.806 250 E CB -0.172 29.492 29.700 -0.060 0.000 0.738 250 E HN 0.249 nan 8.360 nan 0.000 0.459 251 R N 1.104 121.534 120.500 -0.116 0.000 2.152 251 R HA -0.083 4.255 4.340 -0.002 0.000 0.232 251 R C 1.926 178.147 176.300 -0.133 0.000 1.117 251 R CA 0.921 56.950 56.100 -0.119 0.000 0.981 251 R CB -0.075 30.141 30.300 -0.140 0.000 0.870 251 R HN 0.158 nan 8.270 nan 0.000 0.451 252 L N -0.568 120.548 121.223 -0.179 0.000 2.509 252 L HA 0.260 4.598 4.340 -0.002 0.000 0.222 252 L C 1.101 177.881 176.870 -0.150 0.000 1.123 252 L CA 0.432 55.142 54.840 -0.217 0.000 0.856 252 L CB -0.109 41.698 42.059 -0.420 0.000 0.985 252 L HN 0.561 nan 8.230 nan 0.000 0.456 253 G N 1.684 110.415 108.800 -0.115 0.000 2.249 253 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.273 253 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.273 253 G C -0.039 174.824 174.900 -0.063 0.000 1.036 253 G CA 0.394 45.450 45.100 -0.072 0.000 0.824 253 G HN 0.346 nan 8.290 nan 0.000 0.504 254 I N 0.058 120.572 120.570 -0.094 0.000 2.607 254 I HA 0.600 4.769 4.170 -0.002 0.000 0.305 254 I C 0.952 177.052 176.117 -0.029 0.000 0.995 254 I CA -0.681 60.587 61.300 -0.054 0.000 1.148 254 I CB 1.669 39.616 38.000 -0.088 0.000 1.323 254 I HN 0.142 nan 8.210 nan 0.000 0.461 255 S N 4.393 120.097 115.700 0.007 0.000 2.568 255 S HA 0.017 4.486 4.470 -0.002 0.000 0.282 255 S C 1.209 175.816 174.600 0.011 0.000 1.338 255 S CA -0.030 58.174 58.200 0.008 0.000 1.045 255 S CB 0.704 63.915 63.200 0.018 0.000 0.873 255 S HN 0.735 nan 8.310 nan 0.000 0.516 256 K N 1.921 122.322 120.400 0.001 0.000 2.152 256 K HA -0.164 4.154 4.320 -0.002 0.000 0.206 256 K C 1.359 177.966 176.600 0.012 0.000 1.048 256 K CA 1.948 58.236 56.287 0.001 0.000 0.933 256 K CB -0.267 32.230 32.500 -0.004 0.000 0.721 256 K HN 0.859 nan 8.250 nan 0.000 0.447 257 D N -0.635 119.774 120.400 0.014 0.000 2.363 257 D HA -0.110 4.528 4.640 -0.002 0.000 0.226 257 D C 0.945 177.262 176.300 0.028 0.000 1.020 257 D CA 0.583 54.591 54.000 0.014 0.000 0.892 257 D CB 0.241 41.045 40.800 0.007 0.000 0.900 257 D HN 0.002 nan 8.370 nan 0.000 0.531 258 K N -0.170 120.264 120.400 0.056 0.000 2.358 258 K HA 0.290 4.608 4.320 -0.002 0.000 0.197 258 K C 0.329 177.020 176.600 0.152 0.000 1.025 258 K CA -0.122 56.226 56.287 0.102 0.000 1.104 258 K CB 0.404 33.001 32.500 0.162 0.000 0.855 258 K HN 0.229 nan 8.250 nan 0.000 0.531 259 M N 0.505 120.167 119.600 0.104 0.000 2.243 259 M HA 0.290 4.768 4.480 -0.002 0.000 0.324 259 M C -0.720 175.616 176.300 0.060 0.000 1.031 259 M CA -0.468 54.900 55.300 0.113 0.000 0.949 259 M CB 1.682 34.324 32.600 0.070 0.000 1.615 259 M HN -0.079 nan 8.290 nan 0.000 0.430 260 S N 3.848 119.582 115.700 0.058 0.000 2.528 260 S HA 0.514 4.983 4.470 -0.002 0.000 0.277 260 S C -0.936 173.683 174.600 0.032 0.000 1.297 260 S CA -0.493 57.723 58.200 0.026 0.000 1.052 260 S CB 0.369 63.575 63.200 0.008 0.000 0.917 260 S HN 0.607 nan 8.310 nan 0.000 0.492 261 V N 5.200 125.127 119.914 0.021 0.000 2.443 261 V HA 0.444 4.562 4.120 -0.002 0.000 0.293 261 V C 0.385 176.491 176.094 0.021 0.000 1.021 261 V CA -0.335 61.976 62.300 0.018 0.000 0.848 261 V CB 1.485 33.310 31.823 0.005 0.000 0.998 261 V HN 1.031 nan 8.190 nan 0.000 0.424 262 S N 2.306 118.033 115.700 0.045 0.000 2.847 262 S HA 0.055 4.524 4.470 -0.002 0.000 0.254 262 S C 1.162 175.803 174.600 0.069 0.000 1.039 262 S CA 0.460 58.699 58.200 0.065 0.000 1.113 262 S CB 0.922 64.238 63.200 0.192 0.000 1.092 262 S HN 0.425 nan 8.310 nan 0.000 0.620 263 V N 4.270 124.209 119.914 0.042 0.000 2.720 263 V HA -0.206 3.912 4.120 -0.002 0.000 0.256 263 V C 2.411 178.505 176.094 0.000 0.000 1.082 263 V CA 2.346 64.665 62.300 0.032 0.000 1.101 263 V CB -0.893 30.922 31.823 -0.013 0.000 0.693 263 V HN 0.810 nan 8.190 nan 0.000 0.479 264 N N 1.997 120.679 118.700 -0.030 0.000 2.223 264 N HA -0.242 4.496 4.740 -0.002 0.000 0.185 264 N C 1.685 177.145 175.510 -0.083 0.000 1.016 264 N CA 2.021 55.039 53.050 -0.052 0.000 0.863 264 N CB -0.397 38.057 38.487 -0.055 0.000 0.983 264 N HN 0.781 nan 8.380 nan 0.000 0.429 265 K N -1.900 118.408 120.400 -0.153 0.000 2.367 265 K HA 0.112 4.430 4.320 -0.002 0.000 0.195 265 K C 0.437 176.881 176.600 -0.260 0.000 1.060 265 K CA -0.034 56.089 56.287 -0.273 0.000 1.022 265 K CB 0.083 32.305 32.500 -0.463 0.000 0.894 265 K HN 0.020 nan 8.250 nan 0.000 0.540 266 Y N 1.014 121.361 120.300 0.079 0.000 2.426 266 Y HA 0.323 4.871 4.550 -0.002 0.000 0.249 266 Y C 1.131 177.095 175.900 0.106 0.000 1.103 266 Y CA -0.079 58.085 58.100 0.107 0.000 1.256 266 Y CB 1.039 39.514 38.460 0.024 0.000 1.208 266 Y HN 0.314 nan 8.280 nan 0.000 0.519 267 G N 1.599 110.513 108.800 0.189 0.000 2.645 267 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.239 267 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.239 267 G C -0.304 174.680 174.900 0.139 0.000 1.331 267 G CA -0.151 45.025 45.100 0.127 0.000 0.890 267 G HN 0.491 nan 8.290 nan 0.000 0.572 268 N N 0.197 118.972 118.700 0.124 0.000 2.420 268 N HA 0.485 5.223 4.740 -0.002 0.000 0.249 268 N C 1.016 176.733 175.510 0.345 0.000 1.033 268 N CA 0.308 53.467 53.050 0.181 0.000 0.944 268 N CB 0.550 39.113 38.487 0.127 0.000 1.113 268 N HN 0.871 nan 8.380 nan 0.000 0.502 269 T N 0.660 115.365 114.554 0.250 0.000 3.269 269 T HA 0.171 4.519 4.350 -0.002 0.000 0.269 269 T C 0.822 175.611 174.700 0.148 0.000 0.993 269 T CA -0.339 61.872 62.100 0.186 0.000 0.909 269 T CB -0.108 68.796 68.868 0.060 0.000 1.115 269 T HN 0.528 nan 8.240 nan 0.000 0.543 270 S N 1.773 117.625 115.700 0.253 0.000 4.050 270 S HA -0.393 4.076 4.470 -0.002 0.000 0.602 270 S C 1.974 176.586 174.600 0.019 0.000 2.030 270 S CA 1.770 60.046 58.200 0.126 0.000 4.208 270 S CB -1.619 61.593 63.200 0.019 0.000 0.290 270 S HN 1.528 nan 8.310 nan 0.000 0.615 271 A N 0.762 123.560 122.820 -0.036 0.000 2.131 271 A HA 0.289 4.607 4.320 -0.002 0.000 0.220 271 A C 2.360 179.874 177.584 -0.116 0.000 1.158 271 A CA 2.389 54.401 52.037 -0.043 0.000 0.665 271 A CB -1.125 17.867 19.000 -0.014 0.000 0.795 271 A HN 1.596 nan 8.150 nan 0.000 0.460 272 A N -1.295 121.456 122.820 -0.116 0.000 2.132 272 A HA 0.160 4.479 4.320 -0.002 0.000 0.213 272 A C 2.191 179.676 177.584 -0.165 0.000 1.154 272 A CA 1.291 53.205 52.037 -0.205 0.000 0.753 272 A CB -0.647 18.253 19.000 -0.166 0.000 0.826 272 A HN 0.475 nan 8.150 nan 0.000 0.469 273 S N 0.325 116.005 115.700 -0.035 0.000 2.380 273 S HA -0.235 4.234 4.470 -0.002 0.000 0.229 273 S C 1.867 176.479 174.600 0.020 0.000 1.050 273 S CA 2.048 60.273 58.200 0.042 0.000 1.100 273 S CB -0.468 62.887 63.200 0.259 0.000 0.984 273 S HN 0.543 nan 8.310 nan 0.000 0.434 274 I N 1.861 122.454 120.570 0.038 0.000 2.202 274 I HA -0.083 4.086 4.170 -0.002 0.000 0.242 274 I C -0.918 175.234 176.117 0.058 0.000 1.091 274 I CA 1.005 62.351 61.300 0.076 0.000 1.368 274 I CB -1.246 36.855 38.000 0.169 0.000 1.058 274 I HN 0.317 nan 8.210 nan 0.000 0.410 275 P HA -0.133 nan 4.420 nan 0.000 0.217 275 P C 1.931 179.329 177.300 0.164 0.000 1.150 275 P CA 1.392 64.561 63.100 0.116 0.000 0.832 275 P CB 0.006 31.564 31.700 -0.238 0.000 0.787 276 L N -1.413 119.779 121.223 -0.051 0.000 2.141 276 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 276 L C 2.534 179.428 176.870 0.040 0.000 1.094 276 L CA 1.277 56.038 54.840 -0.132 0.000 0.763 276 L CB -0.821 40.903 42.059 -0.558 0.000 0.908 276 L HN 0.021 nan 8.230 nan 0.000 0.437 277 S N -0.075 115.659 115.700 0.057 0.000 2.371 277 S HA -0.059 4.410 4.470 -0.002 0.000 0.224 277 S C 1.959 176.569 174.600 0.017 0.000 1.029 277 S CA 0.811 59.056 58.200 0.076 0.000 0.978 277 S CB -0.089 63.147 63.200 0.059 0.000 0.833 277 S HN 0.243 nan 8.310 nan 0.000 0.466 278 I N 1.433 121.989 120.570 -0.024 0.000 2.208 278 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 278 I C 2.273 178.259 176.117 -0.219 0.000 1.097 278 I CA 1.699 62.865 61.300 -0.222 0.000 1.363 278 I CB -0.384 37.399 38.000 -0.363 0.000 1.051 278 I HN 0.324 nan 8.210 nan 0.000 0.413 279 D N 0.442 120.884 120.400 0.071 0.000 2.104 279 D HA -0.297 4.342 4.640 -0.002 0.000 0.194 279 D C 2.181 178.541 176.300 0.100 0.000 0.994 279 D CA 1.608 55.754 54.000 0.243 0.000 0.830 279 D CB -0.085 40.942 40.800 0.379 0.000 0.959 279 D HN 0.350 nan 8.370 nan 0.000 0.452 280 Q N -0.258 119.596 119.800 0.089 0.000 2.096 280 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 280 Q C 1.735 177.732 176.000 -0.005 0.000 0.982 280 Q CA 1.439 57.280 55.803 0.064 0.000 0.850 280 Q CB 0.006 28.796 28.738 0.087 0.000 0.901 280 Q HN 0.248 nan 8.270 nan 0.000 0.422 281 E N 0.559 120.721 120.200 -0.063 0.000 2.150 281 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 281 E C 2.162 178.679 176.600 -0.138 0.000 0.985 281 E CA 0.734 57.066 56.400 -0.114 0.000 0.814 281 E CB -0.186 29.410 29.700 -0.174 0.000 0.752 281 E HN 0.461 nan 8.360 nan 0.000 0.466 282 L N 0.549 121.677 121.223 -0.159 0.000 2.005 282 L HA -0.166 4.172 4.340 -0.002 0.000 0.207 282 L C 2.328 179.180 176.870 -0.029 0.000 1.072 282 L CA 1.132 55.899 54.840 -0.122 0.000 0.744 282 L CB -0.313 41.690 42.059 -0.093 0.000 0.895 282 L HN -0.008 nan 8.230 nan 0.000 0.433 283 K N 0.141 120.546 120.400 0.009 0.000 2.152 283 K HA -0.115 4.203 4.320 -0.002 0.000 0.206 283 K C 1.573 178.179 176.600 0.010 0.000 1.048 283 K CA 1.045 57.350 56.287 0.030 0.000 0.933 283 K CB -0.262 32.269 32.500 0.051 0.000 0.721 283 K HN 0.188 nan 8.250 nan 0.000 0.447 284 N N -0.623 118.072 118.700 -0.008 0.000 2.336 284 N HA 0.075 4.813 4.740 -0.002 0.000 0.189 284 N C 0.370 175.868 175.510 -0.021 0.000 1.113 284 N CA 0.890 53.932 53.050 -0.013 0.000 0.858 284 N CB 0.912 39.390 38.487 -0.016 0.000 0.970 284 N HN 0.286 nan 8.380 nan 0.000 0.471 285 G N 1.057 109.840 108.800 -0.029 0.000 2.147 285 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.244 285 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.244 285 G C 0.959 175.830 174.900 -0.050 0.000 1.005 285 G CA 0.233 45.314 45.100 -0.032 0.000 0.713 285 G HN 0.222 nan 8.290 nan 0.000 0.515 286 K N -1.233 119.122 120.400 -0.075 0.000 2.361 286 K HA 0.348 4.667 4.320 -0.002 0.000 0.194 286 K C 0.608 177.125 176.600 -0.137 0.000 1.032 286 K CA 0.098 56.333 56.287 -0.087 0.000 1.048 286 K CB 0.646 33.097 32.500 -0.080 0.000 0.842 286 K HN 0.563 nan 8.250 nan 0.000 0.526 287 L N 0.819 121.927 121.223 -0.191 0.000 2.406 287 L HA 0.389 4.728 4.340 -0.002 0.000 0.272 287 L C -1.363 175.358 176.870 -0.249 0.000 0.980 287 L CA -0.239 54.416 54.840 -0.308 0.000 0.831 287 L CB 1.488 43.216 42.059 -0.552 0.000 1.253 287 L HN -0.140 nan 8.230 nan 0.000 0.406 288 K N 2.617 122.924 120.400 -0.154 0.000 2.480 288 K HA 0.475 4.794 4.320 -0.002 0.000 0.258 288 K C -1.312 175.369 176.600 0.135 0.000 0.990 288 K CA -1.145 55.144 56.287 0.003 0.000 0.857 288 K CB 1.371 33.878 32.500 0.012 0.000 1.384 288 K HN 0.493 nan 8.250 nan 0.000 0.446 289 D N 2.060 122.604 120.400 0.239 0.000 2.601 289 D HA -0.085 4.554 4.640 -0.002 0.000 0.229 289 D C -0.026 176.369 176.300 0.157 0.000 1.140 289 D CA 1.562 55.712 54.000 0.251 0.000 0.862 289 D CB 0.153 41.038 40.800 0.142 0.000 1.192 289 D HN 0.554 nan 8.370 nan 0.000 0.480 290 D N -0.172 120.324 120.400 0.160 0.000 2.946 290 D HA -0.166 4.473 4.640 -0.002 0.000 0.202 290 D C -0.438 175.911 176.300 0.082 0.000 1.068 290 D CA 0.882 54.941 54.000 0.100 0.000 1.011 290 D CB -0.737 40.099 40.800 0.060 0.000 1.105 290 D HN 0.430 nan 8.370 nan 0.000 0.425 291 D N 0.209 120.664 120.400 0.091 0.000 2.362 291 D HA 0.257 4.895 4.640 -0.002 0.000 0.242 291 D C 0.315 176.638 176.300 0.038 0.000 1.132 291 D CA 0.651 54.665 54.000 0.024 0.000 0.907 291 D CB 0.694 41.467 40.800 -0.044 0.000 1.195 291 D HN -0.133 nan 8.370 nan 0.000 0.429 292 T N 2.024 116.572 114.554 -0.011 0.000 2.770 292 T HA 0.560 4.908 4.350 -0.002 0.000 0.283 292 T C 0.272 174.919 174.700 -0.088 0.000 0.988 292 T CA -0.626 61.463 62.100 -0.019 0.000 0.957 292 T CB 0.368 69.219 68.868 -0.028 0.000 0.930 292 T HN 0.266 nan 8.240 nan 0.000 0.443 293 I N -0.214 120.311 120.570 -0.075 0.000 3.067 293 I HA 0.906 5.074 4.170 -0.002 0.000 0.312 293 I C -1.272 174.750 176.117 -0.158 0.000 1.073 293 I CA -1.396 59.810 61.300 -0.157 0.000 1.016 293 I CB 2.108 40.037 38.000 -0.118 0.000 1.227 293 I HN 0.206 nan 8.210 nan 0.000 0.456 294 V N 4.177 123.946 119.914 -0.243 0.000 2.483 294 V HA 0.463 4.582 4.120 -0.002 0.000 0.297 294 V C -0.160 175.960 176.094 0.042 0.000 1.027 294 V CA -0.421 61.803 62.300 -0.127 0.000 0.855 294 V CB 1.541 33.192 31.823 -0.286 0.000 0.995 294 V HN 0.505 nan 8.190 nan 0.000 0.424 295 L N 5.212 126.502 121.223 0.111 0.000 2.317 295 L HA 0.825 5.163 4.340 -0.002 0.000 0.281 295 L C -0.589 176.407 176.870 0.209 0.000 1.024 295 L CA -0.862 54.075 54.840 0.163 0.000 0.810 295 L CB 1.961 44.123 42.059 0.171 0.000 1.240 295 L HN 0.444 nan 8.230 nan 0.000 0.427 296 V N 2.087 122.142 119.914 0.236 0.000 2.697 296 V HA 0.817 4.935 4.120 -0.002 0.000 0.300 296 V C -0.392 175.844 176.094 0.237 0.000 1.115 296 V CA 0.032 62.506 62.300 0.289 0.000 0.912 296 V CB 1.886 33.916 31.823 0.344 0.000 1.024 296 V HN 0.831 nan 8.190 nan 0.000 0.431 297 G N 5.184 114.105 108.800 0.200 0.000 2.537 297 G HA2 0.922 4.881 3.960 -0.002 0.000 0.308 297 G HA3 0.922 4.881 3.960 -0.002 0.000 0.308 297 G C -1.449 173.508 174.900 0.094 0.000 1.237 297 G CA -0.719 44.318 45.100 -0.105 0.000 0.968 297 G HN 1.154 nan 8.290 nan 0.000 0.481 298 F N -1.559 118.521 119.950 0.216 0.000 2.678 298 F HA 0.869 5.394 4.527 -0.003 0.000 0.308 298 F C 0.187 176.143 175.800 0.259 0.000 1.118 298 F CA -0.718 57.490 58.000 0.346 0.000 0.959 298 F CB 1.439 40.634 39.000 0.326 0.000 1.305 298 F HN 1.069 nan 8.300 nan 0.000 0.443 299 G N -0.283 108.818 108.800 0.503 0.000 2.428 299 G HA2 0.518 4.477 3.960 -0.002 0.000 0.305 299 G HA3 0.518 4.477 3.960 -0.002 0.000 0.305 299 G C -0.676 174.361 174.900 0.229 0.000 1.260 299 G CA -0.238 45.041 45.100 0.299 0.000 0.853 299 G HN 1.148 nan 8.290 nan 0.000 0.480 300 G N -1.151 107.728 108.800 0.131 0.000 2.391 300 G HA2 0.512 4.470 3.960 -0.002 0.000 0.234 300 G HA3 0.512 4.470 3.960 -0.002 0.000 0.234 300 G C 1.054 175.973 174.900 0.032 0.000 1.284 300 G CA 1.535 46.684 45.100 0.082 0.000 0.873 300 G HN 2.112 nan 8.290 nan 0.000 0.549 301 G N 1.205 110.013 108.800 0.013 0.000 4.241 301 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.193 301 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.193 301 G C 0.338 175.217 174.900 -0.034 0.000 1.789 301 G CA -0.252 44.837 45.100 -0.019 0.000 1.025 301 G HN 0.728 nan 8.290 nan 0.000 0.346 302 L N 2.328 123.520 121.223 -0.052 0.000 2.453 302 L HA 0.633 4.971 4.340 -0.002 0.000 0.261 302 L C 0.961 177.882 176.870 0.085 0.000 1.179 302 L CA 0.406 55.211 54.840 -0.059 0.000 0.813 302 L CB 1.478 43.281 42.059 -0.425 0.000 1.110 302 L HN 0.637 nan 8.230 nan 0.000 0.466 303 T N -2.098 112.589 114.554 0.222 0.000 2.864 303 T HA 0.726 5.075 4.350 -0.002 0.000 0.299 303 T C -1.355 173.705 174.700 0.600 0.000 1.166 303 T CA -0.799 61.415 62.100 0.190 0.000 1.007 303 T CB 1.797 70.639 68.868 -0.043 0.000 1.219 303 T HN 0.715 nan 8.240 nan 0.000 0.506 304 W N -0.626 120.917 121.300 0.405 0.000 3.146 304 W HA 0.809 5.469 4.660 0.000 0.000 0.319 304 W C -0.926 175.830 176.519 0.394 0.000 1.258 304 W CA -1.173 56.425 57.345 0.422 0.000 1.189 304 W CB 0.910 30.622 29.460 0.421 0.000 1.412 304 W HN 1.103 nan 8.180 nan 0.000 0.567 305 G N 0.528 109.654 108.800 0.544 0.000 2.755 305 G HA2 0.842 4.800 3.960 -0.002 0.000 0.297 305 G HA3 0.842 4.800 3.960 -0.002 0.000 0.297 305 G C -2.055 173.056 174.900 0.352 0.000 1.441 305 G CA -0.262 45.056 45.100 0.363 0.000 0.964 305 G HN 1.441 nan 8.290 nan 0.000 0.540 306 A N 1.650 124.650 122.820 0.300 0.000 2.587 306 A HA 1.000 5.319 4.320 -0.002 0.000 0.293 306 A C -0.460 177.256 177.584 0.221 0.000 1.087 306 A CA -0.400 51.794 52.037 0.262 0.000 0.692 306 A CB 1.855 21.018 19.000 0.272 0.000 1.291 306 A HN 2.017 nan 8.150 nan 0.000 0.407 307 M N -0.666 119.045 119.600 0.185 0.000 2.732 307 M HA 0.681 5.159 4.480 -0.002 0.000 0.272 307 M C -1.436 174.932 176.300 0.114 0.000 1.203 307 M CA -0.399 54.999 55.300 0.163 0.000 0.841 307 M CB 1.838 34.535 32.600 0.162 0.000 1.685 307 M HN 0.408 nan 8.290 nan 0.000 0.492 308 T N 2.398 117.007 114.554 0.092 0.000 2.797 308 T HA 0.796 5.145 4.350 -0.002 0.000 0.279 308 T C -0.706 174.032 174.700 0.063 0.000 0.991 308 T CA -0.454 61.675 62.100 0.049 0.000 0.979 308 T CB 1.182 70.066 68.868 0.028 0.000 0.943 308 T HN 0.546 nan 8.240 nan 0.000 0.444 309 I N 2.278 122.886 120.570 0.064 0.000 2.582 309 I HA 0.419 4.588 4.170 -0.002 0.000 0.292 309 I C -0.234 175.946 176.117 0.104 0.000 1.066 309 I CA -0.931 60.424 61.300 0.093 0.000 1.053 309 I CB 2.523 40.613 38.000 0.149 0.000 1.241 309 I HN 0.332 nan 8.210 nan 0.000 0.421 310 K N 6.388 126.842 120.400 0.090 0.000 2.281 310 K HA 0.178 4.497 4.320 -0.002 0.000 0.272 310 K C -0.648 176.041 176.600 0.147 0.000 1.048 310 K CA -0.541 55.805 56.287 0.099 0.000 0.898 310 K CB 1.073 33.605 32.500 0.054 0.000 1.128 310 K HN 0.559 nan 8.250 nan 0.000 0.460 311 W N 4.531 125.814 121.300 -0.028 0.000 2.181 311 W HA 0.243 4.901 4.660 -0.003 0.000 0.335 311 W C 0.181 176.691 176.519 -0.016 0.000 1.310 311 W CA 1.840 59.169 57.345 -0.028 0.000 1.226 311 W CB 0.747 30.180 29.460 -0.045 0.000 1.155 311 W HN 0.916 nan 8.180 nan 0.000 0.565 312 G N 0.000 108.491 108.800 -0.515 0.000 5.446 312 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 312 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 312 G CA 0.000 44.905 45.100 -0.325 0.000 0.502 312 G HN 0.000 nan 8.290 nan 0.000 0.925