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 3deb_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHXMPITINN FNYSDPVDNK NILYLDTHLN TLANEPEKAF RITGNIWVIP DATA SEQUENCE DRFSRNSNPN LNKPPRVTSP KSGYYDPNYL STDSDKDTFL KEIIKLFKRI DATA SEQUENCE NSREIGEELI YRLSTDIPFP GNNNTPINTF DFDVDFNSVD VKTRQGNNWV DATA SEQUENCE KTGSINPSVI ITGPRENIID PETSTFKLTN NTFAAQEGFG ALSIISISPR DATA SEQUENCE FMLTYSNATN DVGEGRFSKS EFCMDPILIL MHELNHAMHN LYGIAIPNDQ DATA SEQUENCE TISSVTSNIF YSQYNVKLEY AEIYAFGGPT IDLIPKSARK YFEEKALDYY DATA SEQUENCE RSIAKRLNSI TTANPSSFNK YIGEYKQKLI RKYRFVVESS GEVTVNRNKF DATA SEQUENCE VELYNELTQI FTEFNYAKIY NVQNRKIYLS NVYTPVTANI LDDNVYDIQN DATA SEQUENCE GFNIPKSNLN VLFMGQNLSR NPALRKVNPE NML 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.224 174.600 -0.626 0.000 1.055 -2 S CA 0.000 57.556 58.200 -1.074 0.000 1.107 -2 S CB 0.000 63.033 63.200 -0.278 0.000 0.593 2 P HA -0.095 nan 4.420 nan 0.000 0.258 2 P C -0.616 176.703 177.300 0.032 0.000 1.136 2 P CA 0.389 63.490 63.100 0.001 0.000 0.761 2 P CB 0.014 31.706 31.700 -0.014 0.000 0.724 3 I N 3.948 124.552 120.570 0.057 0.000 2.529 3 I HA 0.107 4.276 4.170 -0.001 0.000 0.284 3 I C 1.208 177.348 176.117 0.038 0.000 1.082 3 I CA 0.575 61.919 61.300 0.074 0.000 1.406 3 I CB 0.383 38.453 38.000 0.116 0.000 1.405 3 I HN 0.406 nan 8.210 nan 0.000 0.548 4 T N 4.709 119.273 114.554 0.018 0.000 2.881 4 T HA 0.603 4.952 4.350 -0.001 0.000 0.290 4 T C -0.381 174.302 174.700 -0.029 0.000 1.000 4 T CA -0.805 61.289 62.100 -0.009 0.000 0.978 4 T CB 1.983 70.835 68.868 -0.028 0.000 0.997 4 T HN 0.164 nan 8.240 nan 0.000 0.443 5 I N 3.260 123.811 120.570 -0.031 0.000 2.365 5 I HA 0.305 4.474 4.170 -0.001 0.000 0.291 5 I C 0.430 176.468 176.117 -0.132 0.000 1.004 5 I CA -0.817 60.447 61.300 -0.061 0.000 1.311 5 I CB 0.557 38.553 38.000 -0.005 0.000 1.401 5 I HN 0.673 nan 8.210 nan 0.000 0.491 6 N N 5.549 124.131 118.700 -0.197 0.000 2.482 6 N HA 0.169 4.908 4.740 -0.001 0.000 0.260 6 N C -0.194 174.998 175.510 -0.530 0.000 1.236 6 N CA -0.047 52.763 53.050 -0.401 0.000 0.938 6 N CB 0.750 38.935 38.487 -0.503 0.000 1.128 6 N HN 0.474 nan 8.380 nan 0.000 0.448 7 N N 1.038 119.336 118.700 -0.669 0.000 2.362 7 N HA 0.482 5.221 4.740 -0.001 0.000 0.298 7 N C -1.034 174.053 175.510 -0.705 0.000 1.048 7 N CA -0.149 52.611 53.050 -0.484 0.000 0.858 7 N CB 1.178 39.513 38.487 -0.252 0.000 1.218 7 N HN 0.295 nan 8.380 nan 0.000 0.488 8 F N 0.036 119.942 119.950 -0.074 0.000 2.626 8 F HA 0.406 4.932 4.527 -0.001 0.000 0.311 8 F C 0.112 175.852 175.800 -0.100 0.000 1.088 8 F CA -0.939 57.015 58.000 -0.077 0.000 0.949 8 F CB 1.582 40.484 39.000 -0.162 0.000 1.322 8 F HN 0.149 nan 8.300 nan 0.000 0.461 9 N N 0.474 119.282 118.700 0.180 0.000 2.314 9 N HA 0.125 4.864 4.740 -0.001 0.000 0.304 9 N C 0.160 175.738 175.510 0.114 0.000 1.073 9 N CA -0.554 52.563 53.050 0.111 0.000 0.822 9 N CB 1.756 40.311 38.487 0.113 0.000 1.280 9 N HN 0.726 nan 8.380 nan 0.000 0.489 10 Y N 2.325 122.599 120.300 -0.043 0.000 2.315 10 Y HA -0.228 4.321 4.550 -0.002 0.000 0.288 10 Y C 2.221 178.254 175.900 0.222 0.000 1.154 10 Y CA 1.915 60.024 58.100 0.016 0.000 1.229 10 Y CB 0.060 38.537 38.460 0.029 0.000 0.980 10 Y HN 0.606 nan 8.280 nan 0.000 0.540 11 S N -1.311 114.488 115.700 0.164 0.000 2.561 11 S HA -0.027 4.442 4.470 -0.001 0.000 0.225 11 S C 0.257 174.909 174.600 0.087 0.000 0.977 11 S CA 0.112 58.373 58.200 0.101 0.000 0.926 11 S CB -0.481 62.798 63.200 0.131 0.000 0.769 11 S HN 0.256 nan 8.310 nan 0.000 0.533 12 D N 4.282 124.767 120.400 0.141 0.000 2.525 12 D HA 0.236 4.875 4.640 -0.001 0.000 0.235 12 D C -2.425 173.929 176.300 0.089 0.000 1.137 12 D CA -1.111 52.980 54.000 0.152 0.000 0.868 12 D CB 0.283 41.243 40.800 0.267 0.000 1.180 12 D HN 0.223 nan 8.370 nan 0.000 0.465 13 P HA 0.009 nan 4.420 nan 0.000 0.269 13 P C -0.265 177.040 177.300 0.007 0.000 1.215 13 P CA -0.454 62.668 63.100 0.037 0.000 0.780 13 P CB 0.568 32.297 31.700 0.049 0.000 0.898 14 V N 2.991 122.896 119.914 -0.014 0.000 2.673 14 V HA -0.014 4.106 4.120 -0.001 0.000 0.303 14 V C 1.150 177.253 176.094 0.014 0.000 1.046 14 V CA 1.117 63.393 62.300 -0.039 0.000 1.126 14 V CB 0.144 31.984 31.823 0.029 0.000 0.934 14 V HN 0.761 nan 8.190 nan 0.000 0.487 15 D N 2.521 122.932 120.400 0.019 0.000 2.527 15 D HA 0.031 4.670 4.640 -0.001 0.000 0.224 15 D C 0.520 176.847 176.300 0.046 0.000 1.217 15 D CA -0.281 53.743 54.000 0.041 0.000 0.819 15 D CB -0.223 40.611 40.800 0.057 0.000 1.061 15 D HN 0.562 nan 8.370 nan 0.000 0.515 16 N N 0.566 119.293 118.700 0.045 0.000 2.708 16 N HA -0.241 4.498 4.740 -0.001 0.000 0.251 16 N C 0.596 176.152 175.510 0.077 0.000 1.123 16 N CA 1.432 54.515 53.050 0.054 0.000 0.739 16 N CB -0.904 37.609 38.487 0.044 0.000 1.113 16 N HN 0.563 nan 8.380 nan 0.000 0.561 17 K N -0.662 119.798 120.400 0.100 0.000 2.763 17 K HA 0.201 4.520 4.320 -0.001 0.000 0.207 17 K C 0.560 177.260 176.600 0.168 0.000 1.532 17 K CA -0.117 56.243 56.287 0.122 0.000 1.059 17 K CB 0.333 32.878 32.500 0.075 0.000 1.854 17 K HN -0.041 nan 8.250 nan 0.000 0.497 18 N N 0.217 118.985 118.700 0.113 0.000 2.197 18 N HA 0.261 5.001 4.740 -0.001 0.000 0.201 18 N C -0.505 174.997 175.510 -0.013 0.000 1.148 18 N CA 0.280 53.352 53.050 0.036 0.000 0.883 18 N CB 1.515 40.107 38.487 0.175 0.000 1.012 18 N HN 0.177 nan 8.380 nan 0.000 0.507 19 I N 1.647 122.218 120.570 0.001 0.000 2.500 19 I HA 0.386 4.555 4.170 -0.001 0.000 0.286 19 I C -1.158 174.836 176.117 -0.205 0.000 1.063 19 I CA -0.543 60.600 61.300 -0.261 0.000 1.062 19 I CB 1.569 39.399 38.000 -0.282 0.000 1.223 19 I HN -0.283 nan 8.210 nan 0.000 0.435 20 L N 4.914 125.957 121.223 -0.300 0.000 2.491 20 L HA 0.533 4.872 4.340 -0.001 0.000 0.254 20 L C -1.472 175.138 176.870 -0.433 0.000 1.048 20 L CA -0.875 53.812 54.840 -0.255 0.000 0.855 20 L CB 1.580 43.559 42.059 -0.134 0.000 1.466 20 L HN 0.219 nan 8.230 nan 0.000 0.409 21 Y N 1.458 121.677 120.300 -0.135 0.000 2.328 21 Y HA 0.715 5.264 4.550 -0.001 0.000 0.337 21 Y C -0.311 175.455 175.900 -0.223 0.000 1.008 21 Y CA -0.296 57.696 58.100 -0.180 0.000 1.129 21 Y CB 1.350 39.756 38.460 -0.090 0.000 1.185 21 Y HN 0.225 nan 8.280 nan 0.000 0.476 22 L N 2.829 123.966 121.223 -0.144 0.000 2.323 22 L HA 0.552 4.891 4.340 -0.001 0.000 0.265 22 L C -0.919 175.815 176.870 -0.226 0.000 1.012 22 L CA -1.026 53.694 54.840 -0.201 0.000 0.820 22 L CB 1.952 43.853 42.059 -0.264 0.000 1.334 22 L HN 0.437 nan 8.230 nan 0.000 0.427 23 D N -0.187 120.059 120.400 -0.257 0.000 2.421 23 D HA 0.165 4.805 4.640 -0.001 0.000 0.254 23 D C 0.661 176.719 176.300 -0.405 0.000 1.238 23 D CA -0.272 53.500 54.000 -0.380 0.000 0.919 23 D CB 1.669 42.181 40.800 -0.479 0.000 1.152 23 D HN 0.643 nan 8.370 nan 0.000 0.552 24 T N -0.198 114.199 114.554 -0.262 0.000 3.088 24 T HA -0.041 4.308 4.350 -0.001 0.000 0.259 24 T C 0.806 175.520 174.700 0.023 0.000 1.122 24 T CA 0.412 62.451 62.100 -0.101 0.000 1.095 24 T CB -0.255 68.577 68.868 -0.060 0.000 0.930 24 T HN 0.583 nan 8.240 nan 0.000 0.508 25 H N -0.012 119.068 119.070 0.018 0.000 2.899 25 H HA -0.109 4.447 4.556 -0.000 0.000 0.282 25 H C 0.562 175.877 175.328 -0.023 0.000 1.198 25 H CA 1.169 57.248 56.048 0.050 0.000 1.140 25 H CB -1.914 27.948 29.762 0.167 0.000 1.317 25 H HN 0.456 nan 8.280 nan 0.000 0.375 26 L N -1.150 120.025 121.223 -0.079 0.000 3.017 26 L HA 0.132 4.472 4.340 -0.001 0.000 0.265 26 L C 1.072 177.752 176.870 -0.317 0.000 1.128 26 L CA 0.048 54.723 54.840 -0.275 0.000 0.984 26 L CB 0.399 42.152 42.059 -0.510 0.000 1.464 26 L HN -0.054 nan 8.230 nan 0.000 0.556 27 N N 1.040 119.610 118.700 -0.217 0.000 2.439 27 N HA 0.022 4.761 4.740 -0.001 0.000 0.243 27 N C 1.162 176.488 175.510 -0.306 0.000 1.088 27 N CA 0.296 53.087 53.050 -0.431 0.000 0.940 27 N CB 1.176 39.596 38.487 -0.111 0.000 1.180 27 N HN 0.137 nan 8.380 nan 0.000 0.505 28 T N 0.827 115.171 114.554 -0.351 0.000 3.051 28 T HA -0.044 4.305 4.350 -0.001 0.000 0.269 28 T C 1.688 176.292 174.700 -0.160 0.000 1.127 28 T CA 0.725 62.700 62.100 -0.207 0.000 1.107 28 T CB -0.099 68.659 68.868 -0.184 0.000 0.898 28 T HN 0.445 nan 8.240 nan 0.000 0.517 29 L N 0.400 121.514 121.223 -0.182 0.000 2.509 29 L HA 0.397 4.736 4.340 -0.001 0.000 0.222 29 L C 1.578 178.395 176.870 -0.089 0.000 1.123 29 L CA -0.143 54.627 54.840 -0.116 0.000 0.856 29 L CB -0.272 41.723 42.059 -0.106 0.000 0.985 29 L HN 0.311 nan 8.230 nan 0.000 0.456 30 A N 0.077 122.835 122.820 -0.103 0.000 2.289 30 A HA 0.297 4.616 4.320 -0.001 0.000 0.298 30 A C 0.453 177.981 177.584 -0.092 0.000 1.208 30 A CA -0.424 51.558 52.037 -0.091 0.000 0.845 30 A CB 0.198 19.138 19.000 -0.099 0.000 1.125 30 A HN 0.196 nan 8.150 nan 0.000 0.517 31 N N 0.855 119.506 118.700 -0.082 0.000 2.220 31 N HA 0.071 4.810 4.740 -0.001 0.000 0.195 31 N C -0.004 175.446 175.510 -0.099 0.000 1.123 31 N CA 0.562 53.571 53.050 -0.068 0.000 0.874 31 N CB 0.710 39.176 38.487 -0.035 0.000 0.995 31 N HN 0.937 nan 8.380 nan 0.000 0.498 32 E N -0.073 120.024 120.200 -0.172 0.000 2.445 32 E HA 0.489 4.838 4.350 -0.001 0.000 0.279 32 E C -3.125 173.178 176.600 -0.495 0.000 1.018 32 E CA -1.952 54.239 56.400 -0.349 0.000 0.816 32 E CB 0.914 30.440 29.700 -0.290 0.000 1.356 32 E HN -0.277 nan 8.360 nan 0.000 0.462 33 P HA -0.022 nan 4.420 nan 0.000 0.266 33 P C -1.069 176.002 177.300 -0.381 0.000 1.193 33 P CA 0.400 63.071 63.100 -0.716 0.000 0.770 33 P CB 0.364 31.369 31.700 -1.158 0.000 0.836 34 E N 1.526 121.627 120.200 -0.166 0.000 2.166 34 E HA 0.209 4.558 4.350 -0.001 0.000 0.275 34 E C -0.249 176.332 176.600 -0.032 0.000 0.941 34 E CA -0.994 55.392 56.400 -0.023 0.000 0.784 34 E CB 1.348 31.031 29.700 -0.029 0.000 1.115 34 E HN 0.268 nan 8.360 nan 0.000 0.399 35 K N 1.891 122.266 120.400 -0.043 0.000 2.416 35 K HA 0.313 4.633 4.320 -0.001 0.000 0.283 35 K C -1.000 175.389 176.600 -0.352 0.000 1.037 35 K CA -0.024 55.963 56.287 -0.499 0.000 0.995 35 K CB 0.512 32.678 32.500 -0.557 0.000 0.938 35 K HN 0.538 nan 8.250 nan 0.000 0.475 36 A N 4.261 126.735 122.820 -0.577 0.000 2.413 36 A HA 0.753 5.072 4.320 -0.001 0.000 0.307 36 A C -1.475 175.743 177.584 -0.610 0.000 1.087 36 A CA -0.783 51.078 52.037 -0.293 0.000 0.750 36 A CB 0.702 19.650 19.000 -0.087 0.000 1.296 36 A HN 0.626 nan 8.150 nan 0.000 0.423 37 F N 0.280 120.212 119.950 -0.030 0.000 2.556 37 F HA 0.544 5.071 4.527 -0.001 0.000 0.314 37 F C 0.520 176.023 175.800 -0.495 0.000 1.106 37 F CA -0.556 57.132 58.000 -0.519 0.000 0.911 37 F CB 2.040 40.394 39.000 -1.076 0.000 1.190 37 F HN 0.600 nan 8.300 nan 0.000 0.448 38 R N 3.822 123.884 120.500 -0.731 0.000 2.210 38 R HA 0.373 4.712 4.340 -0.001 0.000 0.338 38 R C 0.669 176.784 176.300 -0.309 0.000 1.062 38 R CA -0.023 55.412 56.100 -1.108 0.000 0.902 38 R CB 0.266 29.718 30.300 -1.414 0.000 1.050 38 R HN 0.896 nan 8.270 nan 0.000 0.461 39 I N 1.690 122.065 120.570 -0.325 0.000 2.202 39 I HA -0.139 4.030 4.170 -0.001 0.000 0.242 39 I C 0.977 176.951 176.117 -0.238 0.000 1.091 39 I CA 1.236 62.395 61.300 -0.234 0.000 1.368 39 I CB 0.013 37.686 38.000 -0.545 0.000 1.058 39 I HN 0.555 nan 8.210 nan 0.000 0.410 40 T N -1.072 113.307 114.554 -0.293 0.000 3.343 40 T HA 0.430 4.779 4.350 -0.001 0.000 0.383 40 T C -0.079 174.509 174.700 -0.188 0.000 1.615 40 T CA 0.018 62.001 62.100 -0.195 0.000 1.153 40 T CB 0.609 69.409 68.868 -0.112 0.000 1.434 40 T HN 0.642 nan 8.240 nan 0.000 0.476 41 G N 4.604 113.322 108.800 -0.138 0.000 2.651 41 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.315 41 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.315 41 G C 0.491 175.340 174.900 -0.084 0.000 1.258 41 G CA 0.907 45.954 45.100 -0.088 0.000 1.002 41 G HN 0.990 nan 8.290 nan 0.000 0.551 42 N N 0.712 119.407 118.700 -0.009 0.000 2.322 42 N HA 0.389 5.128 4.740 -0.001 0.000 0.216 42 N C 0.008 175.610 175.510 0.153 0.000 1.144 42 N CA -0.136 52.989 53.050 0.126 0.000 0.830 42 N CB 0.294 38.848 38.487 0.111 0.000 1.034 42 N HN 0.432 nan 8.380 nan 0.000 0.484 43 I N 0.754 121.306 120.570 -0.030 0.000 2.339 43 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 43 I C -0.709 175.312 176.117 -0.159 0.000 0.994 43 I CA -0.664 60.624 61.300 -0.020 0.000 1.191 43 I CB 0.628 38.563 38.000 -0.108 0.000 1.343 43 I HN -0.006 nan 8.210 nan 0.000 0.458 44 W N 5.396 126.664 121.300 -0.053 0.000 2.736 44 W HA 0.706 5.366 4.660 -0.000 0.000 0.355 44 W C -0.724 175.781 176.519 -0.023 0.000 1.102 44 W CA -0.828 56.490 57.345 -0.045 0.000 1.164 44 W CB 1.447 30.881 29.460 -0.043 0.000 1.422 44 W HN 0.043 nan 8.180 nan 0.000 0.572 45 V N 3.848 123.921 119.914 0.265 0.000 2.686 45 V HA 0.599 4.718 4.120 -0.001 0.000 0.306 45 V C -1.254 175.027 176.094 0.313 0.000 1.065 45 V CA -0.928 61.512 62.300 0.232 0.000 0.894 45 V CB 1.345 33.258 31.823 0.150 0.000 1.004 45 V HN 0.471 nan 8.190 nan 0.000 0.424 46 I N 9.091 129.817 120.570 0.260 0.000 2.437 46 I HA 0.406 4.575 4.170 -0.001 0.000 0.279 46 I C -2.025 174.235 176.117 0.238 0.000 1.028 46 I CA -1.764 59.679 61.300 0.239 0.000 1.142 46 I CB 2.514 40.585 38.000 0.118 0.000 1.266 46 I HN 0.493 nan 8.210 nan 0.000 0.461 47 P HA 0.095 nan 4.420 nan 0.000 0.249 47 P C -0.872 176.338 177.300 -0.150 0.000 1.686 47 P CA 0.191 63.388 63.100 0.161 0.000 0.873 47 P CB -0.122 31.747 31.700 0.282 0.000 1.828 48 D N 0.487 120.821 120.400 -0.109 0.000 2.374 48 D HA 0.309 4.948 4.640 -0.001 0.000 0.239 48 D C 0.684 176.900 176.300 -0.140 0.000 0.991 48 D CA -0.678 53.242 54.000 -0.133 0.000 0.960 48 D CB 1.362 42.154 40.800 -0.013 0.000 1.284 48 D HN -0.109 nan 8.370 nan 0.000 0.512 49 R N 0.397 120.820 120.500 -0.127 0.000 2.694 49 R HA 0.378 4.718 4.340 -0.001 0.000 0.268 49 R C -0.496 175.851 176.300 0.080 0.000 1.061 49 R CA -0.166 55.903 56.100 -0.051 0.000 1.133 49 R CB 0.138 30.408 30.300 -0.050 0.000 1.020 49 R HN 0.429 nan 8.270 nan 0.000 0.475 50 F N -0.439 119.480 119.950 -0.052 0.000 2.565 50 F HA 0.425 4.951 4.527 -0.001 0.000 0.313 50 F C -0.527 175.266 175.800 -0.011 0.000 1.091 50 F CA -0.384 57.597 58.000 -0.033 0.000 0.915 50 F CB 2.050 41.044 39.000 -0.011 0.000 1.208 50 F HN 0.426 nan 8.300 nan 0.000 0.453 51 S N 3.950 119.202 115.700 -0.746 0.000 2.556 51 S HA 0.560 5.030 4.470 -0.001 0.000 0.271 51 S C -0.349 173.861 174.600 -0.650 0.000 1.135 51 S CA -0.724 57.190 58.200 -0.478 0.000 0.858 51 S CB 1.657 64.718 63.200 -0.231 0.000 1.114 51 S HN 0.748 nan 8.310 nan 0.000 0.468 52 R N 1.612 121.929 120.500 -0.306 0.000 2.476 52 R HA 0.315 4.654 4.340 -0.001 0.000 0.276 52 R C -0.554 175.682 176.300 -0.105 0.000 0.941 52 R CA -0.139 55.841 56.100 -0.200 0.000 1.088 52 R CB -0.239 30.059 30.300 -0.003 0.000 1.216 52 R HN 0.520 nan 8.270 nan 0.000 0.533 53 N N 1.713 120.355 118.700 -0.096 0.000 2.499 53 N HA 0.047 4.786 4.740 -0.001 0.000 0.281 53 N C -0.053 175.418 175.510 -0.065 0.000 1.098 53 N CA 0.070 53.087 53.050 -0.055 0.000 0.979 53 N CB 1.589 40.056 38.487 -0.034 0.000 1.121 53 N HN 0.048 nan 8.380 nan 0.000 0.466 54 S N 1.824 117.498 115.700 -0.043 0.000 2.564 54 S HA 0.127 4.596 4.470 -0.001 0.000 0.278 54 S C 0.367 174.944 174.600 -0.038 0.000 1.333 54 S CA -0.685 57.490 58.200 -0.041 0.000 1.048 54 S CB 0.322 63.508 63.200 -0.025 0.000 0.900 54 S HN 0.565 nan 8.310 nan 0.000 0.505 55 N N 0.953 119.629 118.700 -0.039 0.000 2.696 55 N HA -0.089 4.650 4.740 -0.001 0.000 0.256 55 N C -2.407 173.080 175.510 -0.038 0.000 1.031 55 N CA 0.786 53.816 53.050 -0.034 0.000 0.730 55 N CB -1.577 36.895 38.487 -0.026 0.000 0.894 55 N HN 0.679 nan 8.380 nan 0.000 0.544 56 P HA 0.106 nan 4.420 nan 0.000 0.269 56 P C -0.179 177.101 177.300 -0.033 0.000 1.209 56 P CA 0.226 63.298 63.100 -0.047 0.000 0.776 56 P CB 0.897 32.554 31.700 -0.072 0.000 0.876 57 N N 2.609 121.295 118.700 -0.023 0.000 2.454 57 N HA 0.165 4.905 4.740 -0.001 0.000 0.291 57 N C 0.243 175.755 175.510 0.003 0.000 1.079 57 N CA -0.445 52.594 53.050 -0.018 0.000 0.893 57 N CB 1.259 39.727 38.487 -0.031 0.000 1.512 57 N HN 0.246 nan 8.380 nan 0.000 0.497 58 L N 1.483 122.718 121.223 0.020 0.000 2.611 58 L HA 0.220 4.560 4.340 -0.001 0.000 0.229 58 L C 0.596 177.514 176.870 0.080 0.000 1.137 58 L CA -0.098 54.785 54.840 0.071 0.000 0.901 58 L CB -0.308 41.791 42.059 0.067 0.000 1.098 58 L HN 0.353 nan 8.230 nan 0.000 0.456 59 N N 1.671 120.374 118.700 0.006 0.000 2.444 59 N HA 0.038 4.777 4.740 -0.001 0.000 0.255 59 N C 0.074 175.493 175.510 -0.151 0.000 1.255 59 N CA 0.003 53.032 53.050 -0.036 0.000 0.933 59 N CB 0.870 39.324 38.487 -0.054 0.000 1.143 59 N HN 0.056 nan 8.380 nan 0.000 0.453 60 K N 1.606 121.897 120.400 -0.183 0.000 2.484 60 K HA 0.087 4.406 4.320 -0.001 0.000 0.280 60 K C -2.233 174.113 176.600 -0.425 0.000 1.013 60 K CA -0.897 55.136 56.287 -0.423 0.000 1.029 60 K CB 0.128 32.512 32.500 -0.194 0.000 0.902 60 K HN 0.243 nan 8.250 nan 0.000 0.481 61 P HA 0.062 nan 4.420 nan 0.000 0.271 61 P C -2.328 174.838 177.300 -0.223 0.000 1.216 61 P CA -1.118 61.773 63.100 -0.348 0.000 0.771 61 P CB 0.716 32.202 31.700 -0.357 0.000 0.864 62 P HA -0.016 nan 4.420 nan 0.000 0.215 62 P C 0.301 177.543 177.300 -0.097 0.000 1.157 62 P CA 1.141 64.175 63.100 -0.110 0.000 0.856 62 P CB 0.201 31.851 31.700 -0.084 0.000 0.786 63 R N 0.015 120.461 120.500 -0.090 0.000 2.707 63 R HA 0.256 4.595 4.340 -0.001 0.000 0.270 63 R C -0.348 175.907 176.300 -0.075 0.000 1.083 63 R CA -0.179 55.879 56.100 -0.070 0.000 1.182 63 R CB 0.004 30.268 30.300 -0.059 0.000 1.084 63 R HN -0.101 nan 8.270 nan 0.000 0.528 64 V N 1.935 121.818 119.914 -0.051 0.000 2.327 64 V HA 0.109 4.228 4.120 -0.001 0.000 0.272 64 V C 0.983 177.058 176.094 -0.032 0.000 1.019 64 V CA -0.423 61.856 62.300 -0.035 0.000 0.814 64 V CB 1.034 32.852 31.823 -0.009 0.000 1.040 64 V HN 0.792 nan 8.190 nan 0.000 0.440 65 T N 1.680 116.208 114.554 -0.043 0.000 2.571 65 T HA -0.050 4.299 4.350 -0.001 0.000 0.255 65 T C 1.148 175.777 174.700 -0.118 0.000 1.100 65 T CA 1.372 63.436 62.100 -0.060 0.000 1.199 65 T CB -0.109 68.735 68.868 -0.040 0.000 0.870 65 T HN 0.715 nan 8.240 nan 0.000 0.399 66 S N 1.027 116.658 115.700 -0.116 0.000 3.007 66 S HA -0.143 4.327 4.470 -0.001 0.000 0.633 66 S C -1.904 172.428 174.600 -0.448 0.000 3.004 66 S CA 0.489 58.539 58.200 -0.249 0.000 3.245 66 S CB -1.634 61.410 63.200 -0.260 0.000 0.331 66 S HN 0.398 nan 8.310 nan 0.000 1.768 67 P HA 0.075 nan 4.420 nan 0.000 0.228 67 P C 0.135 177.089 177.300 -0.576 0.000 1.151 67 P CA 0.735 63.029 63.100 -1.343 0.000 0.770 67 P CB 0.072 30.527 31.700 -2.076 0.000 0.786 68 K N 0.955 121.158 120.400 -0.328 0.000 2.504 68 K HA 0.026 4.345 4.320 -0.001 0.000 0.278 68 K C -0.125 176.520 176.600 0.076 0.000 1.025 68 K CA 0.482 56.748 56.287 -0.034 0.000 1.093 68 K CB -0.412 32.094 32.500 0.010 0.000 0.873 68 K HN -0.072 nan 8.250 nan 0.000 0.483 69 S N 2.148 117.931 115.700 0.137 0.000 2.562 69 S HA 0.424 4.893 4.470 -0.001 0.000 0.281 69 S C 0.219 174.917 174.600 0.163 0.000 1.333 69 S CA 0.064 58.387 58.200 0.204 0.000 1.052 69 S CB 1.021 64.304 63.200 0.138 0.000 0.884 69 S HN 0.730 nan 8.310 nan 0.000 0.506 70 G N 0.969 109.901 108.800 0.220 0.000 2.667 70 G HA2 0.575 4.534 3.960 -0.001 0.000 0.298 70 G HA3 0.575 4.534 3.960 -0.001 0.000 0.298 70 G C -2.089 172.849 174.900 0.063 0.000 1.377 70 G CA -0.551 44.598 45.100 0.082 0.000 0.964 70 G HN 0.593 nan 8.290 nan 0.000 0.493 71 Y N 1.485 121.548 120.300 -0.395 0.000 2.346 71 Y HA 0.685 5.234 4.550 -0.001 0.000 0.332 71 Y C -1.672 173.890 175.900 -0.563 0.000 0.985 71 Y CA -1.109 56.833 58.100 -0.264 0.000 1.112 71 Y CB 1.641 39.994 38.460 -0.177 0.000 1.170 71 Y HN 0.517 nan 8.280 nan 0.000 0.447 72 Y N 4.219 124.252 120.300 -0.445 0.000 2.409 72 Y HA 0.490 5.039 4.550 -0.002 0.000 0.343 72 Y C -0.801 174.897 175.900 -0.338 0.000 0.973 72 Y CA -1.028 56.912 58.100 -0.266 0.000 1.064 72 Y CB 1.958 40.327 38.460 -0.151 0.000 1.207 72 Y HN 0.546 nan 8.280 nan 0.000 0.452 73 D N 4.256 124.662 120.400 0.010 0.000 2.354 73 D HA 0.178 4.817 4.640 -0.001 0.000 0.230 73 D C -2.324 174.049 176.300 0.122 0.000 1.361 73 D CA -1.959 52.075 54.000 0.056 0.000 0.992 73 D CB 2.076 42.962 40.800 0.144 0.000 1.409 73 D HN 0.212 nan 8.370 nan 0.000 0.573 74 P HA -0.047 nan 4.420 nan 0.000 0.228 74 P C 0.451 177.796 177.300 0.075 0.000 1.151 74 P CA 0.534 63.678 63.100 0.074 0.000 0.770 74 P CB 0.575 32.300 31.700 0.042 0.000 0.786 75 N N -1.551 117.210 118.700 0.101 0.000 2.299 75 N HA -0.030 4.710 4.740 -0.001 0.000 0.187 75 N C 0.397 175.988 175.510 0.135 0.000 1.099 75 N CA -0.165 52.941 53.050 0.095 0.000 0.867 75 N CB -0.436 38.105 38.487 0.090 0.000 0.974 75 N HN 0.194 nan 8.380 nan 0.000 0.477 76 Y N 2.654 122.986 120.300 0.054 0.000 2.650 76 Y HA 0.015 4.564 4.550 -0.001 0.000 0.331 76 Y C 1.207 177.104 175.900 -0.004 0.000 1.165 76 Y CA -0.020 58.118 58.100 0.063 0.000 1.473 76 Y CB -0.074 38.442 38.460 0.094 0.000 1.224 76 Y HN 0.053 nan 8.280 nan 0.000 0.533 77 L N 3.858 124.768 121.223 -0.521 0.000 4.351 77 L HA -0.359 3.980 4.340 -0.001 0.000 0.410 77 L C 1.424 178.135 176.870 -0.264 0.000 1.150 77 L CA 0.835 55.354 54.840 -0.535 0.000 0.961 77 L CB -2.225 39.367 42.059 -0.779 0.000 2.130 77 L HN 0.740 nan 8.230 nan 0.000 0.787 78 S N -2.231 113.387 115.700 -0.136 0.000 2.425 78 S HA 0.012 4.481 4.470 -0.001 0.000 0.225 78 S C 0.994 175.558 174.600 -0.061 0.000 1.024 78 S CA 0.698 58.854 58.200 -0.072 0.000 0.951 78 S CB -0.014 63.175 63.200 -0.018 0.000 0.796 78 S HN 0.584 nan 8.310 nan 0.000 0.498 79 T N -0.385 114.131 114.554 -0.063 0.000 2.928 79 T HA 0.465 4.814 4.350 -0.001 0.000 0.284 79 T C 0.027 174.668 174.700 -0.099 0.000 1.008 79 T CA -0.563 61.512 62.100 -0.042 0.000 1.057 79 T CB 1.232 70.097 68.868 -0.006 0.000 1.018 79 T HN -0.126 nan 8.240 nan 0.000 0.493 80 D N 0.794 121.160 120.400 -0.057 0.000 2.178 80 D HA -0.082 4.557 4.640 -0.001 0.000 0.201 80 D C 2.144 178.378 176.300 -0.110 0.000 0.980 80 D CA 1.276 55.209 54.000 -0.113 0.000 0.842 80 D CB -0.360 40.520 40.800 0.134 0.000 0.948 80 D HN 0.590 nan 8.370 nan 0.000 0.472 81 S N -0.027 115.659 115.700 -0.024 0.000 2.368 81 S HA -0.187 4.282 4.470 -0.001 0.000 0.225 81 S C 1.462 176.049 174.600 -0.022 0.000 1.030 81 S CA 1.415 59.617 58.200 0.004 0.000 0.999 81 S CB -0.170 63.047 63.200 0.028 0.000 0.844 81 S HN 0.068 nan 8.310 nan 0.000 0.459 82 D N 0.730 121.098 120.400 -0.053 0.000 2.097 82 D HA -0.028 4.611 4.640 -0.001 0.000 0.195 82 D C 2.175 178.413 176.300 -0.103 0.000 0.989 82 D CA 1.109 55.075 54.000 -0.056 0.000 0.827 82 D CB -0.090 40.645 40.800 -0.108 0.000 0.966 82 D HN 0.443 nan 8.370 nan 0.000 0.456 83 K N 0.090 120.343 120.400 -0.245 0.000 2.097 83 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 83 K C 1.682 178.174 176.600 -0.179 0.000 1.049 83 K CA 1.272 57.360 56.287 -0.332 0.000 0.933 83 K CB -0.108 31.889 32.500 -0.838 0.000 0.717 83 K HN 0.129 nan 8.250 nan 0.000 0.442 84 D N 0.207 120.522 120.400 -0.142 0.000 2.117 84 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 84 D C 1.625 177.938 176.300 0.022 0.000 0.987 84 D CA 1.483 55.486 54.000 0.006 0.000 0.829 84 D CB 0.130 40.969 40.800 0.065 0.000 0.961 84 D HN 0.018 nan 8.370 nan 0.000 0.460 85 T N -0.632 113.946 114.554 0.040 0.000 2.777 85 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 85 T C 1.552 176.303 174.700 0.084 0.000 1.040 85 T CA 0.951 63.089 62.100 0.063 0.000 1.141 85 T CB -0.555 68.365 68.868 0.087 0.000 0.868 85 T HN 0.215 nan 8.240 nan 0.000 0.444 86 F N 1.815 121.753 119.950 -0.020 0.000 2.095 86 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 86 F C 1.991 177.789 175.800 -0.003 0.000 1.104 86 F CA 0.841 58.845 58.000 0.007 0.000 1.232 86 F CB -0.564 38.409 39.000 -0.045 0.000 0.987 86 F HN 0.035 nan 8.300 nan 0.000 0.475 87 L N 1.059 122.303 121.223 0.035 0.000 2.012 87 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 87 L C 2.204 179.000 176.870 -0.122 0.000 1.073 87 L CA 2.028 56.815 54.840 -0.088 0.000 0.748 87 L CB -0.958 41.006 42.059 -0.159 0.000 0.891 87 L HN 0.099 nan 8.230 nan 0.000 0.431 88 K N -0.657 119.699 120.400 -0.072 0.000 2.211 88 K HA -0.132 4.187 4.320 -0.001 0.000 0.203 88 K C 1.937 178.498 176.600 -0.065 0.000 1.050 88 K CA 1.459 57.718 56.287 -0.047 0.000 0.945 88 K CB -0.087 32.403 32.500 -0.016 0.000 0.732 88 K HN 0.496 nan 8.250 nan 0.000 0.451 89 E N 0.612 120.742 120.200 -0.116 0.000 2.047 89 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 89 E C 1.927 178.440 176.600 -0.145 0.000 0.987 89 E CA 0.787 57.106 56.400 -0.135 0.000 0.799 89 E CB 0.036 29.638 29.700 -0.164 0.000 0.752 89 E HN 0.146 nan 8.360 nan 0.000 0.449 90 I N 1.372 121.796 120.570 -0.243 0.000 2.179 90 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 90 I C 2.353 178.529 176.117 0.099 0.000 1.088 90 I CA 1.103 62.339 61.300 -0.107 0.000 1.357 90 I CB -0.890 36.986 38.000 -0.207 0.000 1.051 90 I HN 0.169 nan 8.210 nan 0.000 0.409 91 I N 0.885 121.467 120.570 0.019 0.000 2.163 91 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 91 I C 2.524 178.695 176.117 0.091 0.000 1.085 91 I CA 1.410 62.742 61.300 0.054 0.000 1.347 91 I CB -1.157 36.849 38.000 0.009 0.000 1.044 91 I HN 0.307 nan 8.210 nan 0.000 0.408 92 K N 0.909 121.337 120.400 0.046 0.000 2.097 92 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 92 K C 2.239 178.887 176.600 0.079 0.000 1.049 92 K CA 1.052 57.371 56.287 0.053 0.000 0.933 92 K CB -0.021 32.503 32.500 0.040 0.000 0.717 92 K HN 0.242 nan 8.250 nan 0.000 0.442 93 L N -0.211 121.051 121.223 0.064 0.000 2.093 93 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 93 L C 2.184 179.038 176.870 -0.028 0.000 1.085 93 L CA 1.038 55.886 54.840 0.013 0.000 0.755 93 L CB -0.386 41.639 42.059 -0.056 0.000 0.904 93 L HN 0.134 nan 8.230 nan 0.000 0.435 94 F N 0.562 120.489 119.950 -0.037 0.000 2.186 94 F HA -0.184 4.342 4.527 -0.001 0.000 0.299 94 F C 2.509 178.299 175.800 -0.016 0.000 1.090 94 F CA 1.404 59.386 58.000 -0.031 0.000 1.307 94 F CB -0.213 38.770 39.000 -0.028 0.000 1.019 94 F HN -0.081 nan 8.300 nan 0.000 0.489 95 K N -0.294 120.197 120.400 0.153 0.000 2.057 95 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 95 K C 2.205 178.836 176.600 0.051 0.000 1.049 95 K CA 1.371 57.707 56.287 0.083 0.000 0.931 95 K CB -0.229 32.300 32.500 0.050 0.000 0.714 95 K HN 0.142 nan 8.250 nan 0.000 0.440 96 R N 1.281 121.801 120.500 0.034 0.000 2.075 96 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 96 R C 2.155 178.491 176.300 0.061 0.000 1.126 96 R CA 1.059 57.173 56.100 0.024 0.000 0.963 96 R CB -0.158 30.142 30.300 -0.001 0.000 0.858 96 R HN 0.111 nan 8.270 nan 0.000 0.435 97 I N 1.054 121.604 120.570 -0.035 0.000 2.226 97 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 97 I C 1.815 177.989 176.117 0.096 0.000 1.100 97 I CA 1.266 62.527 61.300 -0.065 0.000 1.374 97 I CB -0.350 37.474 38.000 -0.293 0.000 1.057 97 I HN 0.270 nan 8.210 nan 0.000 0.413 98 N N 0.413 119.153 118.700 0.066 0.000 2.550 98 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 98 N C 1.798 177.343 175.510 0.058 0.000 1.110 98 N CA 1.048 54.145 53.050 0.077 0.000 0.912 98 N CB -0.036 38.503 38.487 0.087 0.000 0.968 98 N HN 0.335 nan 8.380 nan 0.000 0.448 99 S N -1.675 114.065 115.700 0.067 0.000 2.522 99 S HA 0.152 4.621 4.470 -0.001 0.000 0.227 99 S C 0.701 175.278 174.600 -0.040 0.000 0.986 99 S CA 0.039 58.250 58.200 0.019 0.000 0.929 99 S CB 0.246 63.460 63.200 0.022 0.000 0.769 99 S HN 0.033 nan 8.310 nan 0.000 0.529 100 R N 1.138 121.600 120.500 -0.065 0.000 2.711 100 R HA 0.503 4.843 4.340 -0.001 0.000 0.284 100 R C 0.868 177.106 176.300 -0.103 0.000 0.968 100 R CA -0.614 55.356 56.100 -0.217 0.000 0.924 100 R CB 0.734 30.619 30.300 -0.692 0.000 1.162 100 R HN 0.131 nan 8.270 nan 0.000 0.465 101 E N 1.424 121.564 120.200 -0.099 0.000 2.086 101 E HA -0.283 4.066 4.350 -0.001 0.000 0.200 101 E C 1.513 178.123 176.600 0.016 0.000 1.012 101 E CA 1.620 57.998 56.400 -0.037 0.000 0.812 101 E CB -0.071 29.601 29.700 -0.048 0.000 0.743 101 E HN 0.542 nan 8.360 nan 0.000 0.453 102 I N 0.626 121.198 120.570 0.003 0.000 2.286 102 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 102 I C 2.242 178.482 176.117 0.206 0.000 1.115 102 I CA 1.433 62.797 61.300 0.107 0.000 1.392 102 I CB -0.166 37.893 38.000 0.098 0.000 1.065 102 I HN 0.064 nan 8.210 nan 0.000 0.418 103 G N -0.299 108.584 108.800 0.139 0.000 2.408 103 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 103 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 103 G C 1.521 176.483 174.900 0.103 0.000 1.150 103 G CA 0.684 45.850 45.100 0.110 0.000 0.776 103 G HN 0.491 nan 8.290 nan 0.000 0.542 104 E N 0.116 120.379 120.200 0.105 0.000 2.077 104 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 104 E C 2.287 178.987 176.600 0.166 0.000 0.989 104 E CA 1.266 57.733 56.400 0.112 0.000 0.800 104 E CB -0.037 29.705 29.700 0.070 0.000 0.746 104 E HN 0.415 nan 8.360 nan 0.000 0.452 105 E N 0.471 120.787 120.200 0.193 0.000 2.106 105 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 105 E C 1.996 178.744 176.600 0.247 0.000 0.984 105 E CA 0.711 57.274 56.400 0.272 0.000 0.806 105 E CB -0.317 29.579 29.700 0.327 0.000 0.750 105 E HN 0.266 nan 8.360 nan 0.000 0.458 106 L N 0.379 121.720 121.223 0.196 0.000 2.012 106 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 106 L C 2.160 179.020 176.870 -0.017 0.000 1.073 106 L CA 1.793 56.591 54.840 -0.070 0.000 0.748 106 L CB -0.498 41.541 42.059 -0.034 0.000 0.891 106 L HN 0.270 nan 8.230 nan 0.000 0.431 107 I N -1.729 118.888 120.570 0.077 0.000 2.252 107 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 107 I C 2.409 178.598 176.117 0.119 0.000 1.102 107 I CA 1.528 62.908 61.300 0.133 0.000 1.385 107 I CB -0.546 37.574 38.000 0.200 0.000 1.064 107 I HN 0.370 nan 8.210 nan 0.000 0.414 108 Y N 2.223 122.552 120.300 0.049 0.000 2.097 108 Y HA -0.288 4.261 4.550 -0.001 0.000 0.282 108 Y C 2.720 178.638 175.900 0.029 0.000 1.152 108 Y CA 1.648 59.773 58.100 0.042 0.000 1.136 108 Y CB -0.334 38.158 38.460 0.053 0.000 0.975 108 Y HN -0.027 nan 8.280 nan 0.000 0.498 109 R N -0.085 120.376 120.500 -0.065 0.000 2.070 109 R HA -0.152 4.187 4.340 -0.001 0.000 0.233 109 R C 2.373 178.587 176.300 -0.144 0.000 1.137 109 R CA 1.900 57.924 56.100 -0.127 0.000 0.945 109 R CB -0.722 29.596 30.300 0.030 0.000 0.845 109 R HN 0.383 nan 8.270 nan 0.000 0.430 110 L N 0.873 122.046 121.223 -0.084 0.000 2.191 110 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 110 L C 2.395 179.222 176.870 -0.073 0.000 1.103 110 L CA 1.393 56.194 54.840 -0.065 0.000 0.769 110 L CB -0.357 41.699 42.059 -0.005 0.000 0.908 110 L HN 0.314 nan 8.230 nan 0.000 0.438 111 S N -3.210 112.434 115.700 -0.094 0.000 2.524 111 S HA 0.017 4.486 4.470 -0.001 0.000 0.216 111 S C 1.535 176.045 174.600 -0.151 0.000 0.987 111 S CA 0.519 58.665 58.200 -0.091 0.000 0.909 111 S CB 0.232 63.395 63.200 -0.062 0.000 0.781 111 S HN 0.275 nan 8.310 nan 0.000 0.521 112 T N 1.290 115.679 114.554 -0.276 0.000 3.114 112 T HA 0.207 4.556 4.350 -0.001 0.000 0.240 112 T C -0.025 174.538 174.700 -0.228 0.000 0.983 112 T CA 0.052 61.965 62.100 -0.312 0.000 1.151 112 T CB -0.252 68.219 68.868 -0.663 0.000 0.974 112 T HN 0.293 nan 8.240 nan 0.000 0.442 113 D N 2.119 122.363 120.400 -0.260 0.000 2.372 113 D HA 0.360 4.999 4.640 -0.001 0.000 0.243 113 D C 0.079 176.241 176.300 -0.230 0.000 1.121 113 D CA -0.055 53.797 54.000 -0.248 0.000 0.898 113 D CB 0.776 41.381 40.800 -0.325 0.000 1.202 113 D HN 0.446 nan 8.370 nan 0.000 0.428 114 I N -2.111 118.342 120.570 -0.194 0.000 2.957 114 I HA 0.593 4.762 4.170 -0.001 0.000 0.310 114 I C -2.814 173.218 176.117 -0.143 0.000 1.063 114 I CA -2.775 58.449 61.300 -0.127 0.000 1.033 114 I CB 2.230 40.216 38.000 -0.025 0.000 1.230 114 I HN -0.054 nan 8.210 nan 0.000 0.447 115 P HA 0.119 nan 4.420 nan 0.000 0.271 115 P C -0.873 176.458 177.300 0.051 0.000 1.218 115 P CA 0.075 63.181 63.100 0.010 0.000 0.780 115 P CB 0.268 31.989 31.700 0.035 0.000 0.901 116 F N 5.148 125.146 119.950 0.081 0.000 2.572 116 F HA 0.160 4.686 4.527 -0.002 0.000 0.370 116 F C -1.647 174.102 175.800 -0.085 0.000 1.103 116 F CA -1.742 56.312 58.000 0.089 0.000 1.286 116 F CB 0.296 39.506 39.000 0.350 0.000 1.105 116 F HN 0.257 nan 8.300 nan 0.000 0.583 117 P HA 0.294 nan 4.420 nan 0.000 0.263 117 P C -0.359 176.796 177.300 -0.241 0.000 1.601 117 P CA 0.340 63.017 63.100 -0.706 0.000 1.161 117 P CB 0.112 30.801 31.700 -1.685 0.000 1.730 118 G N 2.704 111.485 108.800 -0.031 0.000 2.337 118 G HA2 0.330 4.289 3.960 -0.001 0.000 0.298 118 G HA3 0.330 4.289 3.960 -0.001 0.000 0.298 118 G C -1.647 172.889 174.900 -0.607 0.000 1.335 118 G CA -0.751 44.274 45.100 -0.125 0.000 0.875 118 G HN 0.602 nan 8.290 nan 0.000 0.579 119 N N -1.670 116.534 118.700 -0.828 0.000 3.278 119 N HA 0.340 5.079 4.740 -0.001 0.000 0.307 119 N C 1.187 176.178 175.510 -0.865 0.000 1.551 119 N CA -0.109 52.253 53.050 -1.146 0.000 0.794 119 N CB 0.134 38.346 38.487 -0.458 0.000 1.770 119 N HN 0.588 nan 8.380 nan 0.000 0.612 120 N N -0.258 118.237 118.700 -0.341 0.000 2.192 120 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 120 N C -0.124 175.384 175.510 -0.002 0.000 1.013 120 N CA 1.338 54.408 53.050 0.035 0.000 0.863 120 N CB -0.639 37.909 38.487 0.101 0.000 0.990 120 N HN 0.521 nan 8.380 nan 0.000 0.430 121 N N -0.003 118.651 118.700 -0.077 0.000 2.336 121 N HA 0.029 4.768 4.740 -0.001 0.000 0.189 121 N C -0.342 175.142 175.510 -0.045 0.000 1.113 121 N CA 0.191 53.214 53.050 -0.045 0.000 0.858 121 N CB 0.235 38.691 38.487 -0.051 0.000 0.970 121 N HN 0.234 nan 8.380 nan 0.000 0.471 122 T N 3.002 117.513 114.554 -0.070 0.000 2.851 122 T HA 0.210 4.560 4.350 -0.001 0.000 0.298 122 T C -2.288 172.431 174.700 0.032 0.000 0.977 122 T CA -0.886 61.197 62.100 -0.028 0.000 1.126 122 T CB 1.252 70.101 68.868 -0.031 0.000 0.916 122 T HN 0.002 nan 8.240 nan 0.000 0.529 123 P HA 0.091 nan 4.420 nan 0.000 0.267 123 P C 1.133 178.472 177.300 0.065 0.000 1.200 123 P CA -0.417 62.706 63.100 0.039 0.000 0.772 123 P CB 0.371 32.086 31.700 0.025 0.000 0.855 124 I N 1.974 122.577 120.570 0.056 0.000 2.248 124 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 124 I C 1.404 177.553 176.117 0.054 0.000 1.107 124 I CA 1.973 63.310 61.300 0.061 0.000 1.373 124 I CB -1.436 36.582 38.000 0.030 0.000 1.055 124 I HN 0.500 nan 8.210 nan 0.000 0.418 125 N N 0.034 118.748 118.700 0.022 0.000 2.313 125 N HA -0.015 4.724 4.740 -0.001 0.000 0.207 125 N C -0.075 175.409 175.510 -0.042 0.000 1.141 125 N CA 0.035 53.075 53.050 -0.018 0.000 0.830 125 N CB -0.292 38.183 38.487 -0.020 0.000 1.008 125 N HN 0.091 nan 8.380 nan 0.000 0.481 126 T N 0.388 114.950 114.554 0.013 0.000 2.856 126 T HA 0.412 4.761 4.350 -0.001 0.000 0.283 126 T C -1.209 173.562 174.700 0.119 0.000 1.008 126 T CA -0.448 61.667 62.100 0.026 0.000 0.997 126 T CB 1.040 69.935 68.868 0.046 0.000 0.992 126 T HN -0.091 nan 8.240 nan 0.000 0.454 127 F N 2.658 122.566 119.950 -0.070 0.000 2.388 127 F HA 0.419 4.945 4.527 -0.002 0.000 0.358 127 F C 0.209 175.776 175.800 -0.389 0.000 1.122 127 F CA -1.827 55.974 58.000 -0.331 0.000 1.056 127 F CB 1.276 40.063 39.000 -0.355 0.000 1.155 127 F HN 0.449 nan 8.300 nan 0.000 0.461 128 D N 3.724 123.941 120.400 -0.304 0.000 2.461 128 D HA 0.217 4.856 4.640 -0.001 0.000 0.240 128 D C 0.169 176.190 176.300 -0.465 0.000 1.094 128 D CA -0.315 53.529 54.000 -0.260 0.000 0.868 128 D CB 0.271 40.994 40.800 -0.128 0.000 1.062 128 D HN 0.230 nan 8.370 nan 0.000 0.530 129 F N 1.030 120.771 119.950 -0.349 0.000 2.802 129 F HA 0.120 4.646 4.527 -0.002 0.000 0.300 129 F C 1.464 177.122 175.800 -0.237 0.000 1.168 129 F CA 0.201 57.937 58.000 -0.441 0.000 1.433 129 F CB 0.401 38.875 39.000 -0.876 0.000 1.115 129 F HN 0.270 nan 8.300 nan 0.000 0.582 130 D N -0.692 119.682 120.400 -0.044 0.000 2.433 130 D HA 0.061 4.700 4.640 -0.001 0.000 0.211 130 D C 0.515 176.757 176.300 -0.096 0.000 1.114 130 D CA 0.231 54.206 54.000 -0.041 0.000 0.837 130 D CB 0.450 41.240 40.800 -0.018 0.000 0.984 130 D HN -0.059 nan 8.370 nan 0.000 0.505 131 V N 1.742 121.584 119.914 -0.120 0.000 2.720 131 V HA -0.090 4.029 4.120 -0.001 0.000 0.307 131 V C 0.795 176.811 176.094 -0.131 0.000 1.071 131 V CA 0.733 62.952 62.300 -0.136 0.000 1.199 131 V CB 0.364 32.094 31.823 -0.154 0.000 0.900 131 V HN 0.253 nan 8.190 nan 0.000 0.494 132 D N 3.947 124.242 120.400 -0.176 0.000 4.049 132 D HA -0.315 4.324 4.640 -0.001 0.000 0.154 132 D C 0.334 176.382 176.300 -0.420 0.000 0.764 132 D CA 2.836 56.706 54.000 -0.218 0.000 1.058 132 D CB -0.694 40.120 40.800 0.023 0.000 0.472 132 D HN 0.676 nan 8.370 nan 0.000 0.449 133 F N 1.033 121.022 119.950 0.065 0.000 2.698 133 F HA 0.244 4.770 4.527 -0.001 0.000 0.304 133 F C 1.513 177.351 175.800 0.063 0.000 1.108 133 F CA -0.455 57.590 58.000 0.075 0.000 1.263 133 F CB 0.103 39.178 39.000 0.125 0.000 1.013 133 F HN -0.028 nan 8.300 nan 0.000 0.532 134 N N 0.324 119.102 118.700 0.131 0.000 2.309 134 N HA -0.098 4.641 4.740 -0.001 0.000 0.182 134 N C 0.743 176.284 175.510 0.053 0.000 1.018 134 N CA 0.864 53.964 53.050 0.085 0.000 0.876 134 N CB -0.104 38.396 38.487 0.021 0.000 0.972 134 N HN 0.208 nan 8.380 nan 0.000 0.434 135 S N 0.013 115.734 115.700 0.035 0.000 2.442 135 S HA 0.559 5.029 4.470 -0.001 0.000 0.297 135 S C -0.262 174.360 174.600 0.037 0.000 1.131 135 S CA -0.827 57.389 58.200 0.025 0.000 1.092 135 S CB 1.956 65.170 63.200 0.023 0.000 0.998 135 S HN -0.150 nan 8.310 nan 0.000 0.478 136 V N 3.245 123.155 119.914 -0.008 0.000 2.435 136 V HA 0.351 4.470 4.120 -0.001 0.000 0.290 136 V C -0.333 175.729 176.094 -0.054 0.000 1.030 136 V CA -0.889 61.393 62.300 -0.030 0.000 0.881 136 V CB 1.533 33.282 31.823 -0.123 0.000 0.983 136 V HN 0.874 nan 8.190 nan 0.000 0.445 137 D N 2.912 123.300 120.400 -0.020 0.000 2.424 137 D HA 0.264 4.903 4.640 -0.001 0.000 0.244 137 D C -0.231 176.022 176.300 -0.078 0.000 1.134 137 D CA 0.171 54.161 54.000 -0.017 0.000 0.881 137 D CB 1.748 42.575 40.800 0.046 0.000 1.191 137 D HN 0.227 nan 8.370 nan 0.000 0.445 138 V N 3.434 123.318 119.914 -0.049 0.000 2.398 138 V HA 0.321 4.440 4.120 -0.001 0.000 0.286 138 V C 0.401 176.511 176.094 0.027 0.000 1.026 138 V CA -0.487 61.785 62.300 -0.047 0.000 0.868 138 V CB 1.304 33.097 31.823 -0.050 0.000 0.982 138 V HN 0.339 nan 8.190 nan 0.000 0.443 139 K N 2.029 122.476 120.400 0.078 0.000 2.395 139 K HA 0.768 5.087 4.320 -0.001 0.000 0.247 139 K C -0.833 175.977 176.600 0.349 0.000 0.973 139 K CA -0.706 55.693 56.287 0.186 0.000 0.828 139 K CB 2.469 35.078 32.500 0.182 0.000 1.272 139 K HN 0.638 nan 8.250 nan 0.000 0.439 140 T N 0.617 115.368 114.554 0.327 0.000 2.909 140 T HA 0.329 4.679 4.350 -0.001 0.000 0.299 140 T C -1.458 173.180 174.700 -0.104 0.000 1.073 140 T CA -0.998 61.221 62.100 0.199 0.000 0.999 140 T CB 0.842 69.758 68.868 0.081 0.000 1.098 140 T HN 0.627 nan 8.240 nan 0.000 0.477 141 R N 3.341 123.445 120.500 -0.660 0.000 2.401 141 R HA 0.486 4.825 4.340 -0.001 0.000 0.299 141 R C -0.577 175.449 176.300 -0.456 0.000 1.064 141 R CA -0.665 54.851 56.100 -0.974 0.000 1.000 141 R CB 0.349 29.821 30.300 -1.380 0.000 0.973 141 R HN 0.337 nan 8.270 nan 0.000 0.438 142 Q N 2.470 122.062 119.800 -0.347 0.000 2.347 142 Q HA 0.261 4.601 4.340 -0.001 0.000 0.265 142 Q C 0.569 176.456 176.000 -0.189 0.000 1.024 142 Q CA 0.327 56.010 55.803 -0.200 0.000 0.731 142 Q CB 1.938 30.606 28.738 -0.116 0.000 1.245 142 Q HN 1.026 nan 8.270 nan 0.000 0.472 143 G N 4.174 112.871 108.800 -0.172 0.000 2.557 143 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.292 143 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.292 143 G C 0.422 175.216 174.900 -0.177 0.000 1.162 143 G CA 0.419 45.436 45.100 -0.139 0.000 0.964 143 G HN 0.665 nan 8.290 nan 0.000 0.541 144 N N 1.901 120.514 118.700 -0.145 0.000 2.205 144 N HA 0.100 4.839 4.740 -0.001 0.000 0.201 144 N C 0.219 175.634 175.510 -0.158 0.000 1.128 144 N CA 0.298 53.263 53.050 -0.142 0.000 0.867 144 N CB 0.154 38.596 38.487 -0.075 0.000 0.996 144 N HN 0.595 nan 8.380 nan 0.000 0.503 145 N N 0.074 118.663 118.700 -0.185 0.000 2.741 145 N HA 0.329 5.069 4.740 -0.001 0.000 0.310 145 N C -1.207 174.134 175.510 -0.281 0.000 1.295 145 N CA -0.257 52.720 53.050 -0.122 0.000 0.893 145 N CB 0.652 39.123 38.487 -0.028 0.000 1.247 145 N HN 0.081 nan 8.380 nan 0.000 0.596 146 W N 0.218 121.484 121.300 -0.057 0.000 2.600 146 W HA 0.571 5.230 4.660 -0.002 0.000 0.325 146 W C -0.430 176.065 176.519 -0.041 0.000 1.034 146 W CA -0.644 56.661 57.345 -0.067 0.000 1.226 146 W CB 1.378 30.788 29.460 -0.083 0.000 1.379 146 W HN 0.002 nan 8.180 nan 0.000 0.466 147 V N 4.347 124.363 119.914 0.171 0.000 2.680 147 V HA 0.460 4.579 4.120 -0.001 0.000 0.309 147 V C -0.369 175.793 176.094 0.113 0.000 1.052 147 V CA -1.422 60.943 62.300 0.108 0.000 0.908 147 V CB 1.692 33.541 31.823 0.044 0.000 1.001 147 V HN 0.476 nan 8.190 nan 0.000 0.431 148 K N 2.902 123.355 120.400 0.088 0.000 2.368 148 K HA 0.246 4.565 4.320 -0.001 0.000 0.282 148 K C 0.729 177.361 176.600 0.053 0.000 1.035 148 K CA 0.669 56.998 56.287 0.072 0.000 0.973 148 K CB 1.036 33.574 32.500 0.064 0.000 0.957 148 K HN 0.941 nan 8.250 nan 0.000 0.474 149 T N 0.118 114.701 114.554 0.048 0.000 3.003 149 T HA 0.378 4.727 4.350 -0.001 0.000 0.261 149 T C 0.629 175.343 174.700 0.022 0.000 1.003 149 T CA 0.059 62.179 62.100 0.034 0.000 0.917 149 T CB 0.632 69.523 68.868 0.038 0.000 1.084 149 T HN 0.706 nan 8.240 nan 0.000 0.522 150 G N 0.933 109.745 108.800 0.020 0.000 2.360 150 G HA2 0.481 4.440 3.960 -0.001 0.000 0.276 150 G HA3 0.481 4.440 3.960 -0.001 0.000 0.276 150 G C -1.510 173.392 174.900 0.004 0.000 1.256 150 G CA -0.158 44.949 45.100 0.011 0.000 0.890 150 G HN 1.115 nan 8.290 nan 0.000 0.486 151 S N -1.372 114.325 115.700 -0.004 0.000 2.565 151 S HA 0.783 5.253 4.470 -0.001 0.000 0.269 151 S C -0.812 173.768 174.600 -0.033 0.000 1.153 151 S CA -0.214 57.974 58.200 -0.021 0.000 0.835 151 S CB 1.501 64.708 63.200 0.012 0.000 1.122 151 S HN 1.980 nan 8.310 nan 0.000 0.462 152 I N -1.207 119.313 120.570 -0.084 0.000 3.042 152 I HA 0.756 4.925 4.170 -0.001 0.000 0.310 152 I C -1.420 174.655 176.117 -0.069 0.000 1.117 152 I CA -1.164 60.084 61.300 -0.087 0.000 1.003 152 I CB 2.167 40.035 38.000 -0.221 0.000 1.228 152 I HN 0.517 nan 8.210 nan 0.000 0.443 153 N N 3.369 122.063 118.700 -0.009 0.000 2.898 153 N HA 0.488 5.227 4.740 -0.001 0.000 0.245 153 N C -2.664 172.873 175.510 0.044 0.000 1.185 153 N CA -1.214 51.847 53.050 0.018 0.000 0.879 153 N CB 0.933 39.452 38.487 0.054 0.000 1.157 153 N HN 0.440 nan 8.380 nan 0.000 0.503 154 P HA 0.227 nan 4.420 nan 0.000 0.274 154 P C 0.245 177.605 177.300 0.100 0.000 1.231 154 P CA -0.251 62.912 63.100 0.106 0.000 0.790 154 P CB 1.225 32.934 31.700 0.015 0.000 0.951 155 S N -0.293 115.477 115.700 0.116 0.000 2.456 155 S HA 0.136 4.605 4.470 -0.001 0.000 0.224 155 S C 0.482 175.125 174.600 0.073 0.000 1.035 155 S CA 0.274 58.510 58.200 0.060 0.000 0.940 155 S CB 0.241 63.448 63.200 0.012 0.000 0.799 155 S HN 0.260 nan 8.310 nan 0.000 0.508 156 V N 2.015 121.995 119.914 0.109 0.000 2.733 156 V HA 0.491 4.610 4.120 -0.001 0.000 0.306 156 V C -1.224 174.957 176.094 0.145 0.000 1.084 156 V CA -0.598 61.768 62.300 0.110 0.000 0.905 156 V CB 1.953 33.838 31.823 0.104 0.000 1.010 156 V HN 0.187 nan 8.190 nan 0.000 0.424 157 I N 5.267 125.903 120.570 0.110 0.000 2.418 157 I HA 0.503 4.673 4.170 -0.001 0.000 0.287 157 I C -0.593 175.571 176.117 0.078 0.000 1.008 157 I CA -0.408 60.956 61.300 0.107 0.000 1.104 157 I CB 1.893 39.914 38.000 0.034 0.000 1.264 157 I HN 0.431 nan 8.210 nan 0.000 0.438 158 I N 5.841 126.487 120.570 0.127 0.000 2.365 158 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 158 I C 0.545 176.763 176.117 0.169 0.000 1.004 158 I CA -0.049 61.343 61.300 0.155 0.000 1.311 158 I CB 1.646 39.772 38.000 0.209 0.000 1.401 158 I HN 0.626 nan 8.210 nan 0.000 0.491 159 T N 1.896 116.534 114.554 0.139 0.000 2.864 159 T HA 0.657 5.007 4.350 -0.001 0.000 0.289 159 T C 0.183 174.975 174.700 0.153 0.000 1.082 159 T CA -0.763 61.406 62.100 0.115 0.000 1.009 159 T CB 1.519 70.356 68.868 -0.051 0.000 1.234 159 T HN 0.611 nan 8.240 nan 0.000 0.526 160 G N 0.641 109.369 108.800 -0.120 0.000 2.653 160 G HA2 0.548 4.507 3.960 -0.001 0.000 0.265 160 G HA3 0.548 4.507 3.960 -0.001 0.000 0.265 160 G C -2.650 172.234 174.900 -0.025 0.000 1.237 160 G CA -1.352 43.513 45.100 -0.391 0.000 0.946 160 G HN 0.674 nan 8.290 nan 0.000 0.522 161 P HA 0.128 nan 4.420 nan 0.000 0.271 161 P C 0.387 177.748 177.300 0.102 0.000 1.233 161 P CA -0.076 63.077 63.100 0.089 0.000 0.789 161 P CB 0.717 32.451 31.700 0.057 0.000 0.951 162 R N 0.649 121.219 120.500 0.117 0.000 2.515 162 R HA 0.157 4.496 4.340 -0.001 0.000 0.209 162 R C 1.701 178.048 176.300 0.078 0.000 1.255 162 R CA -0.365 55.810 56.100 0.125 0.000 1.006 162 R CB -0.479 29.913 30.300 0.153 0.000 1.839 162 R HN 0.362 nan 8.270 nan 0.000 0.514 163 E N 1.117 121.373 120.200 0.093 0.000 2.038 163 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 163 E C 0.451 177.093 176.600 0.069 0.000 1.000 163 E CA 1.219 57.710 56.400 0.151 0.000 0.803 163 E CB -0.224 29.608 29.700 0.219 0.000 0.750 163 E HN 0.239 nan 8.360 nan 0.000 0.448 164 N N 0.672 119.348 118.700 -0.039 0.000 2.415 164 N HA 0.045 4.784 4.740 -0.001 0.000 0.246 164 N C 0.388 175.753 175.510 -0.241 0.000 1.078 164 N CA 0.121 52.950 53.050 -0.370 0.000 0.942 164 N CB 0.308 38.684 38.487 -0.185 0.000 1.140 164 N HN 0.072 nan 8.380 nan 0.000 0.501 165 I N 3.169 123.552 120.570 -0.312 0.000 2.423 165 I HA -0.237 3.932 4.170 -0.001 0.000 0.254 165 I C 1.467 177.398 176.117 -0.310 0.000 1.151 165 I CA 0.991 62.099 61.300 -0.320 0.000 1.421 165 I CB -0.057 37.633 38.000 -0.516 0.000 1.079 165 I HN 0.632 nan 8.210 nan 0.000 0.431 166 I N -2.539 117.904 120.570 -0.212 0.000 3.874 166 I HA 0.258 4.427 4.170 -0.001 0.000 0.331 166 I C -0.181 175.920 176.117 -0.027 0.000 1.489 166 I CA -0.011 61.232 61.300 -0.095 0.000 1.187 166 I CB -0.141 37.839 38.000 -0.034 0.000 1.150 166 I HN -0.064 nan 8.210 nan 0.000 0.412 167 D N 3.687 124.073 120.400 -0.023 0.000 2.441 167 D HA 0.322 4.961 4.640 -0.001 0.000 0.287 167 D C -2.395 173.944 176.300 0.065 0.000 1.198 167 D CA -1.994 52.023 54.000 0.029 0.000 0.894 167 D CB 1.282 42.099 40.800 0.028 0.000 1.070 167 D HN 0.123 nan 8.370 nan 0.000 0.499 168 P HA 0.080 nan 4.420 nan 0.000 0.264 168 P C -0.361 177.022 177.300 0.138 0.000 1.183 168 P CA 0.205 63.381 63.100 0.128 0.000 0.763 168 P CB 0.896 32.688 31.700 0.154 0.000 0.807 169 E N 1.186 121.464 120.200 0.130 0.000 2.263 169 E HA 0.345 4.694 4.350 -0.001 0.000 0.268 169 E C -1.163 175.484 176.600 0.079 0.000 0.884 169 E CA -0.532 55.929 56.400 0.101 0.000 0.766 169 E CB 1.429 31.191 29.700 0.102 0.000 1.196 169 E HN 0.254 nan 8.360 nan 0.000 0.416 170 T N 2.302 116.871 114.554 0.025 0.000 2.797 170 T HA 0.560 4.909 4.350 -0.001 0.000 0.279 170 T C -0.879 173.746 174.700 -0.124 0.000 0.991 170 T CA -0.547 61.548 62.100 -0.010 0.000 0.979 170 T CB 1.444 70.336 68.868 0.039 0.000 0.943 170 T HN 0.336 nan 8.240 nan 0.000 0.444 171 S N 1.430 117.032 115.700 -0.163 0.000 2.618 171 S HA 0.822 5.291 4.470 -0.001 0.000 0.277 171 S C -0.199 174.044 174.600 -0.595 0.000 1.138 171 S CA -1.125 56.828 58.200 -0.412 0.000 0.844 171 S CB 2.031 64.924 63.200 -0.513 0.000 1.127 171 S HN 0.872 nan 8.310 nan 0.000 0.474 172 T N -0.770 113.354 114.554 -0.716 0.000 2.940 172 T HA 0.878 5.227 4.350 -0.001 0.000 0.288 172 T C -1.151 173.070 174.700 -0.798 0.000 1.045 172 T CA -0.656 61.155 62.100 -0.481 0.000 1.018 172 T CB 0.647 69.463 68.868 -0.087 0.000 1.151 172 T HN 0.384 nan 8.240 nan 0.000 0.529 173 F N -0.014 120.081 119.950 0.241 0.000 2.599 173 F HA 0.729 5.255 4.527 -0.002 0.000 0.311 173 F C -0.045 175.979 175.800 0.375 0.000 1.076 173 F CA -1.013 57.134 58.000 0.245 0.000 0.937 173 F CB 2.462 41.374 39.000 -0.146 0.000 1.282 173 F HN 0.931 nan 8.300 nan 0.000 0.460 174 K N 1.219 121.897 120.400 0.463 0.000 2.533 174 K HA 0.727 5.046 4.320 -0.001 0.000 0.272 174 K C -1.818 174.939 176.600 0.262 0.000 0.985 174 K CA -0.958 55.482 56.287 0.254 0.000 0.876 174 K CB 2.098 34.495 32.500 -0.171 0.000 1.452 174 K HN 0.627 nan 8.250 nan 0.000 0.439 175 L N 1.780 123.065 121.223 0.103 0.000 2.436 175 L HA 0.105 4.444 4.340 -0.001 0.000 0.265 175 L C 1.368 178.239 176.870 0.000 0.000 1.168 175 L CA -0.354 54.518 54.840 0.053 0.000 0.815 175 L CB 0.916 42.942 42.059 -0.055 0.000 1.109 175 L HN 0.896 nan 8.230 nan 0.000 0.462 176 T N 0.188 114.751 114.554 0.016 0.000 2.620 176 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 176 T C 1.299 175.976 174.700 -0.039 0.000 1.044 176 T CA 1.805 63.901 62.100 -0.007 0.000 1.161 176 T CB -0.249 68.624 68.868 0.008 0.000 0.862 176 T HN 0.545 nan 8.240 nan 0.000 0.438 177 N N 1.750 120.427 118.700 -0.038 0.000 2.434 177 N HA 0.079 4.818 4.740 -0.001 0.000 0.196 177 N C 0.036 175.512 175.510 -0.057 0.000 1.183 177 N CA 0.192 53.218 53.050 -0.040 0.000 0.849 177 N CB -0.083 38.386 38.487 -0.031 0.000 0.992 177 N HN 0.459 nan 8.380 nan 0.000 0.460 178 N N -0.003 118.644 118.700 -0.089 0.000 2.592 178 N HA 0.311 5.051 4.740 -0.001 0.000 0.292 178 N C 0.323 175.735 175.510 -0.164 0.000 1.260 178 N CA -0.207 52.778 53.050 -0.108 0.000 0.910 178 N CB 1.200 39.615 38.487 -0.119 0.000 1.257 178 N HN 0.016 nan 8.380 nan 0.000 0.569 179 T N -2.439 112.030 114.554 -0.141 0.000 2.949 179 T HA 0.563 4.912 4.350 -0.001 0.000 0.287 179 T C -0.238 174.354 174.700 -0.180 0.000 1.034 179 T CA -0.598 61.412 62.100 -0.151 0.000 1.018 179 T CB 0.292 69.167 68.868 0.011 0.000 1.135 179 T HN 0.161 nan 8.240 nan 0.000 0.532 180 F N 1.433 121.411 119.950 0.046 0.000 2.487 180 F HA 0.446 4.972 4.527 -0.000 0.000 0.364 180 F C 1.744 177.573 175.800 0.049 0.000 1.126 180 F CA -0.770 57.253 58.000 0.039 0.000 1.135 180 F CB -0.177 38.837 39.000 0.023 0.000 1.127 180 F HN 0.876 nan 8.300 nan 0.000 0.559 181 A N 3.535 126.481 122.820 0.210 0.000 2.024 181 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 181 A C 2.313 180.056 177.584 0.265 0.000 1.164 181 A CA 1.561 53.741 52.037 0.239 0.000 0.643 181 A CB -0.754 18.308 19.000 0.103 0.000 0.806 181 A HN 0.772 nan 8.150 nan 0.000 0.451 182 A N -0.813 122.142 122.820 0.225 0.000 2.067 182 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 182 A C 1.874 179.536 177.584 0.130 0.000 1.158 182 A CA 1.390 53.527 52.037 0.168 0.000 0.661 182 A CB -0.309 18.756 19.000 0.109 0.000 0.801 182 A HN 0.678 nan 8.150 nan 0.000 0.452 183 Q N -0.931 118.934 119.800 0.108 0.000 2.282 183 Q HA 0.125 4.464 4.340 -0.001 0.000 0.206 183 Q C -0.187 175.702 176.000 -0.184 0.000 0.878 183 Q CA 0.189 56.019 55.803 0.044 0.000 0.944 183 Q CB 0.465 29.261 28.738 0.096 0.000 1.100 183 Q HN 0.699 nan 8.270 nan 0.000 0.509 184 E N -0.466 119.562 120.200 -0.287 0.000 3.157 184 E HA 0.219 4.568 4.350 -0.001 0.000 0.203 184 E C 0.526 176.754 176.600 -0.619 0.000 0.982 184 E CA 0.081 55.888 56.400 -0.989 0.000 1.217 184 E CB 0.989 30.332 29.700 -0.594 0.000 1.123 184 E HN 0.382 nan 8.360 nan 0.000 0.457 185 G N 0.714 109.441 108.800 -0.121 0.000 2.507 185 G HA2 -0.432 3.527 3.960 -0.001 0.000 0.240 185 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.240 185 G C 0.855 175.783 174.900 0.046 0.000 1.119 185 G CA 0.683 45.851 45.100 0.112 0.000 0.664 185 G HN 0.359 nan 8.290 nan 0.000 0.516 186 F N 1.640 121.631 119.950 0.069 0.000 2.069 186 F HA 0.319 4.846 4.527 -0.001 0.000 0.298 186 F C 2.270 178.197 175.800 0.211 0.000 1.113 186 F CA 2.592 60.674 58.000 0.137 0.000 1.214 186 F CB -0.839 38.206 39.000 0.076 0.000 0.978 186 F HN 1.374 nan 8.300 nan 0.000 0.474 187 G N -0.484 108.535 108.800 0.364 0.000 2.712 187 G HA2 0.386 4.345 3.960 -0.001 0.000 0.683 187 G HA3 0.386 4.345 3.960 -0.001 0.000 0.683 187 G C -1.039 173.976 174.900 0.192 0.000 1.320 187 G CA -0.593 44.641 45.100 0.223 0.000 0.847 187 G HN 1.056 nan 8.290 nan 0.000 0.553 188 A N -0.975 121.920 122.820 0.125 0.000 2.566 188 A HA 0.855 5.175 4.320 -0.001 0.000 0.290 188 A C -0.314 177.329 177.584 0.098 0.000 1.071 188 A CA 0.172 52.281 52.037 0.119 0.000 0.658 188 A CB 1.068 20.161 19.000 0.155 0.000 1.285 188 A HN 2.418 nan 8.150 nan 0.000 0.427 189 L N 1.125 122.422 121.223 0.123 0.000 2.499 189 L HA 0.447 4.786 4.340 -0.001 0.000 0.273 189 L C -0.082 176.873 176.870 0.141 0.000 1.195 189 L CA 0.421 55.337 54.840 0.127 0.000 0.882 189 L CB 0.633 42.787 42.059 0.158 0.000 1.133 189 L HN 0.659 nan 8.230 nan 0.000 0.483 190 S N 5.664 121.426 115.700 0.103 0.000 2.501 190 S HA 0.637 5.106 4.470 -0.001 0.000 0.301 190 S C -0.433 174.229 174.600 0.103 0.000 1.096 190 S CA -0.543 57.705 58.200 0.080 0.000 1.063 190 S CB 1.552 64.778 63.200 0.044 0.000 1.042 190 S HN 0.504 nan 8.310 nan 0.000 0.494 191 I N 2.927 123.564 120.570 0.111 0.000 2.436 191 I HA 0.444 4.614 4.170 -0.001 0.000 0.289 191 I C -0.993 175.124 176.117 -0.001 0.000 1.010 191 I CA -0.473 60.845 61.300 0.030 0.000 1.098 191 I CB 1.430 39.406 38.000 -0.040 0.000 1.266 191 I HN 0.440 nan 8.210 nan 0.000 0.434 192 I N 5.288 125.863 120.570 0.008 0.000 2.354 192 I HA 0.253 4.422 4.170 -0.001 0.000 0.286 192 I C -0.230 175.921 176.117 0.057 0.000 1.007 192 I CA -0.146 61.189 61.300 0.059 0.000 1.167 192 I CB 1.522 39.590 38.000 0.113 0.000 1.320 192 I HN 0.464 nan 8.210 nan 0.000 0.458 193 S N 7.667 123.407 115.700 0.068 0.000 2.422 193 S HA 0.712 5.181 4.470 -0.001 0.000 0.308 193 S C -0.383 174.312 174.600 0.158 0.000 1.097 193 S CA -0.452 57.810 58.200 0.104 0.000 1.099 193 S CB 1.162 64.446 63.200 0.141 0.000 0.976 193 S HN 0.543 nan 8.310 nan 0.000 0.471 194 I N 1.534 122.236 120.570 0.220 0.000 3.033 194 I HA 0.498 4.667 4.170 -0.001 0.000 0.306 194 I C -1.541 174.815 176.117 0.398 0.000 1.473 194 I CA -0.198 61.249 61.300 0.246 0.000 0.951 194 I CB 2.047 40.181 38.000 0.223 0.000 1.338 194 I HN 0.546 nan 8.210 nan 0.000 0.518 195 S N 4.539 120.455 115.700 0.359 0.000 2.381 195 S HA 0.482 4.952 4.470 -0.001 0.000 0.193 195 S C -2.364 172.454 174.600 0.364 0.000 1.287 195 S CA -0.994 57.524 58.200 0.530 0.000 1.199 195 S CB 1.015 64.559 63.200 0.573 0.000 1.214 195 S HN 0.464 nan 8.310 nan 0.000 0.444 196 P HA -0.149 nan 4.420 nan 0.000 0.218 196 P C 1.353 178.704 177.300 0.084 0.000 1.146 196 P CA 0.817 63.987 63.100 0.117 0.000 0.813 196 P CB -0.009 31.705 31.700 0.023 0.000 0.778 197 R N -1.228 119.323 120.500 0.085 0.000 2.237 197 R HA -0.021 4.318 4.340 -0.001 0.000 0.219 197 R C 0.212 176.409 176.300 -0.172 0.000 1.080 197 R CA 0.619 56.681 56.100 -0.062 0.000 0.995 197 R CB -1.033 29.198 30.300 -0.114 0.000 0.875 197 R HN 0.098 nan 8.270 nan 0.000 0.462 198 F N 2.329 122.236 119.950 -0.072 0.000 2.423 198 F HA 0.334 4.860 4.527 -0.001 0.000 0.356 198 F C 0.102 175.862 175.800 -0.066 0.000 1.170 198 F CA -0.648 57.267 58.000 -0.142 0.000 1.163 198 F CB 0.777 39.643 39.000 -0.225 0.000 1.318 198 F HN -0.108 nan 8.300 nan 0.000 0.569 199 M N 4.740 124.361 119.600 0.035 0.000 2.188 199 M HA 0.303 4.782 4.480 -0.001 0.000 0.357 199 M C -0.204 176.140 176.300 0.073 0.000 1.204 199 M CA -0.620 54.722 55.300 0.070 0.000 1.095 199 M CB 1.521 34.159 32.600 0.064 0.000 1.604 199 M HN 0.485 nan 8.290 nan 0.000 0.464 200 L N 3.399 124.689 121.223 0.110 0.000 2.426 200 L HA 0.415 4.754 4.340 -0.001 0.000 0.271 200 L C 0.041 177.020 176.870 0.181 0.000 1.169 200 L CA -0.079 54.833 54.840 0.120 0.000 0.836 200 L CB 0.863 42.986 42.059 0.107 0.000 1.112 200 L HN 0.847 nan 8.230 nan 0.000 0.465 201 T N 1.341 115.988 114.554 0.155 0.000 2.912 201 T HA 0.698 5.047 4.350 -0.001 0.000 0.288 201 T C -0.791 174.064 174.700 0.258 0.000 1.030 201 T CA -0.553 61.610 62.100 0.104 0.000 1.020 201 T CB 1.638 70.532 68.868 0.044 0.000 1.056 201 T HN 0.682 nan 8.240 nan 0.000 0.480 202 Y N -1.273 119.196 120.300 0.280 0.000 2.689 202 Y HA 0.705 5.254 4.550 -0.001 0.000 0.333 202 Y C 0.475 176.596 175.900 0.369 0.000 1.208 202 Y CA -0.693 57.603 58.100 0.327 0.000 1.055 202 Y CB 0.931 39.484 38.460 0.154 0.000 1.304 202 Y HN 0.652 nan 8.280 nan 0.000 0.455 203 S N -0.952 115.063 115.700 0.526 0.000 2.593 203 S HA 0.169 4.638 4.470 -0.001 0.000 0.235 203 S C -0.010 174.822 174.600 0.387 0.000 1.059 203 S CA 0.171 58.589 58.200 0.363 0.000 0.953 203 S CB -0.114 63.237 63.200 0.252 0.000 0.897 203 S HN 0.589 nan 8.310 nan 0.000 0.507 204 N N 2.886 121.808 118.700 0.370 0.000 2.605 204 N HA 0.568 5.307 4.740 -0.001 0.000 0.258 204 N C -0.485 175.168 175.510 0.237 0.000 1.156 204 N CA 0.113 53.305 53.050 0.237 0.000 1.008 204 N CB 0.381 38.953 38.487 0.141 0.000 1.354 204 N HN 0.572 nan 8.380 nan 0.000 0.509 205 A N 1.679 124.644 122.820 0.241 0.000 2.299 205 A HA 0.474 4.793 4.320 -0.001 0.000 0.332 205 A C 1.379 178.990 177.584 0.045 0.000 1.131 205 A CA -0.266 51.855 52.037 0.140 0.000 0.844 205 A CB 0.333 19.441 19.000 0.179 0.000 1.251 205 A HN 0.602 nan 8.150 nan 0.000 0.486 206 T N -0.997 113.537 114.554 -0.034 0.000 2.904 206 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 206 T C 0.486 175.153 174.700 -0.056 0.000 1.059 206 T CA 0.967 63.048 62.100 -0.031 0.000 1.137 206 T CB -0.372 68.416 68.868 -0.133 0.000 0.879 206 T HN 0.479 nan 8.240 nan 0.000 0.467 207 N N 2.859 121.480 118.700 -0.132 0.000 2.425 207 N HA 0.269 5.008 4.740 -0.001 0.000 0.268 207 N C -1.402 174.126 175.510 0.029 0.000 0.991 207 N CA -0.385 52.628 53.050 -0.062 0.000 0.931 207 N CB 1.567 39.964 38.487 -0.149 0.000 1.130 207 N HN 0.369 nan 8.380 nan 0.000 0.493 208 D N 1.601 122.052 120.400 0.085 0.000 2.348 208 D HA 0.062 4.701 4.640 -0.001 0.000 0.253 208 D C 0.711 177.101 176.300 0.151 0.000 1.161 208 D CA -0.341 53.727 54.000 0.113 0.000 0.876 208 D CB 0.870 41.727 40.800 0.096 0.000 1.160 208 D HN 0.306 nan 8.370 nan 0.000 0.459 209 V N 1.432 121.455 119.914 0.181 0.000 3.085 209 V HA 0.503 4.623 4.120 -0.001 0.000 0.345 209 V C 1.241 177.430 176.094 0.159 0.000 1.397 209 V CA 0.048 62.467 62.300 0.199 0.000 1.165 209 V CB -0.144 31.862 31.823 0.305 0.000 1.153 209 V HN 0.767 nan 8.190 nan 0.000 0.495 210 G N 1.121 110.009 108.800 0.146 0.000 2.143 210 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 210 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 210 G C 0.321 175.338 174.900 0.194 0.000 0.991 210 G CA 0.637 45.823 45.100 0.144 0.000 0.689 210 G HN 0.660 nan 8.290 nan 0.000 0.522 211 E N -0.175 120.146 120.200 0.201 0.000 2.481 211 E HA 0.283 4.632 4.350 -0.001 0.000 0.198 211 E C 2.425 179.166 176.600 0.234 0.000 1.027 211 E CA 0.197 56.746 56.400 0.248 0.000 0.900 211 E CB 0.062 29.872 29.700 0.184 0.000 0.993 211 E HN 0.436 nan 8.360 nan 0.000 0.482 212 G N 2.085 110.985 108.800 0.167 0.000 2.503 212 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.221 212 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.221 212 G C 1.633 176.544 174.900 0.018 0.000 1.131 212 G CA 0.571 45.727 45.100 0.094 0.000 0.756 212 G HN 0.158 nan 8.290 nan 0.000 0.572 213 R N -1.134 119.329 120.500 -0.062 0.000 2.297 213 R HA 0.246 4.585 4.340 -0.001 0.000 0.197 213 R C 0.764 176.725 176.300 -0.565 0.000 0.943 213 R CA 0.036 55.923 56.100 -0.354 0.000 1.038 213 R CB 0.029 29.985 30.300 -0.574 0.000 0.957 213 R HN 0.419 nan 8.270 nan 0.000 0.484 214 F N -0.864 119.098 119.950 0.020 0.000 2.929 214 F HA 0.271 4.797 4.527 -0.001 0.000 0.150 214 F C 0.722 176.527 175.800 0.007 0.000 1.482 214 F CA -0.642 57.364 58.000 0.011 0.000 0.962 214 F CB -0.240 38.765 39.000 0.008 0.000 2.000 214 F HN -0.375 nan 8.300 nan 0.000 0.408 215 S N 0.296 116.140 115.700 0.241 0.000 2.530 215 S HA 0.378 4.848 4.470 -0.001 0.000 0.322 215 S C -0.896 173.748 174.600 0.073 0.000 1.085 215 S CA -0.768 57.493 58.200 0.103 0.000 1.096 215 S CB 0.118 63.352 63.200 0.057 0.000 0.988 215 S HN 0.249 nan 8.310 nan 0.000 0.466 216 K N 2.701 123.136 120.400 0.059 0.000 2.350 216 K HA 0.284 4.603 4.320 -0.001 0.000 0.279 216 K C 0.230 176.803 176.600 -0.044 0.000 1.027 216 K CA -0.197 56.124 56.287 0.056 0.000 0.969 216 K CB 0.712 33.272 32.500 0.101 0.000 0.954 216 K HN 0.480 nan 8.250 nan 0.000 0.474 217 S N 1.978 117.620 115.700 -0.097 0.000 2.603 217 S HA 0.065 4.534 4.470 -0.001 0.000 0.268 217 S C -0.032 174.319 174.600 -0.415 0.000 1.317 217 S CA -0.638 57.365 58.200 -0.328 0.000 1.012 217 S CB 0.692 63.563 63.200 -0.548 0.000 0.926 217 S HN 0.433 nan 8.310 nan 0.000 0.539 218 E N 0.367 120.255 120.200 -0.521 0.000 2.266 218 E HA 0.447 4.796 4.350 -0.001 0.000 0.277 218 E C -1.241 174.972 176.600 -0.644 0.000 1.018 218 E CA -0.152 55.958 56.400 -0.483 0.000 0.840 218 E CB 0.813 30.216 29.700 -0.496 0.000 1.082 218 E HN 0.366 nan 8.360 nan 0.000 0.395 219 F N 0.898 120.543 119.950 -0.507 0.000 2.611 219 F HA 0.382 4.908 4.527 -0.001 0.000 0.324 219 F C 0.117 175.518 175.800 -0.665 0.000 1.061 219 F CA -0.877 56.806 58.000 -0.527 0.000 0.954 219 F CB 1.129 39.833 39.000 -0.493 0.000 1.301 219 F HN 0.524 nan 8.300 nan 0.000 0.482 220 C N 0.633 119.871 119.300 -0.103 0.000 2.358 220 C HA 0.780 5.239 4.460 -0.001 0.000 0.354 220 C C -0.116 175.035 174.990 0.269 0.000 1.183 220 C CA -1.205 57.808 59.018 -0.008 0.000 2.150 220 C CB 0.735 28.432 27.740 -0.071 0.000 2.361 220 C HN 0.791 nan 8.230 nan 0.000 0.535 221 M N 2.640 122.463 119.600 0.372 0.000 2.235 221 M HA 0.192 4.671 4.480 -0.001 0.000 0.351 221 M C 0.252 176.734 176.300 0.302 0.000 1.178 221 M CA 0.336 55.862 55.300 0.378 0.000 1.143 221 M CB 0.542 33.306 32.600 0.272 0.000 1.530 221 M HN 0.825 nan 8.290 nan 0.000 0.461 222 D N 4.203 124.775 120.400 0.287 0.000 2.390 222 D HA 0.102 4.741 4.640 -0.001 0.000 0.249 222 D C -1.900 174.505 176.300 0.174 0.000 1.144 222 D CA -1.592 52.598 54.000 0.316 0.000 0.880 222 D CB 1.448 42.395 40.800 0.246 0.000 1.182 222 D HN 0.250 nan 8.370 nan 0.000 0.451 223 P HA -0.173 nan 4.420 nan 0.000 0.217 223 P C 1.514 178.801 177.300 -0.023 0.000 1.148 223 P CA 1.355 64.453 63.100 -0.003 0.000 0.834 223 P CB -0.115 31.477 31.700 -0.181 0.000 0.783 224 I N -4.612 115.939 120.570 -0.032 0.000 2.361 224 I HA -0.176 3.993 4.170 -0.001 0.000 0.251 224 I C 1.978 178.007 176.117 -0.146 0.000 1.133 224 I CA 1.624 62.840 61.300 -0.141 0.000 1.413 224 I CB -1.054 36.800 38.000 -0.245 0.000 1.073 224 I HN -0.126 nan 8.210 nan 0.000 0.424 225 L N 0.764 121.953 121.223 -0.058 0.000 2.156 225 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 225 L C 2.676 179.606 176.870 0.100 0.000 1.095 225 L CA 1.195 56.050 54.840 0.025 0.000 0.770 225 L CB -0.405 41.691 42.059 0.063 0.000 0.914 225 L HN 0.300 nan 8.230 nan 0.000 0.439 226 I N -0.302 120.317 120.570 0.083 0.000 2.226 226 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 226 I C 2.492 178.680 176.117 0.118 0.000 1.100 226 I CA 1.036 62.401 61.300 0.109 0.000 1.374 226 I CB -0.162 37.895 38.000 0.095 0.000 1.057 226 I HN 0.228 nan 8.210 nan 0.000 0.413 227 L N 0.546 121.796 121.223 0.044 0.000 2.044 227 L HA -0.124 4.216 4.340 -0.001 0.000 0.205 227 L C 2.403 179.266 176.870 -0.011 0.000 1.075 227 L CA 1.785 56.630 54.840 0.008 0.000 0.747 227 L CB -0.475 41.529 42.059 -0.092 0.000 0.903 227 L HN 0.121 nan 8.230 nan 0.000 0.435 228 M N -1.377 118.187 119.600 -0.060 0.000 2.202 228 M HA -0.241 4.238 4.480 -0.001 0.000 0.262 228 M C 2.269 178.637 176.300 0.113 0.000 1.063 228 M CA 1.796 57.064 55.300 -0.053 0.000 1.097 228 M CB -0.626 31.872 32.600 -0.171 0.000 1.382 228 M HN 0.457 nan 8.290 nan 0.000 0.413 229 H N 0.706 119.819 119.070 0.071 0.000 2.319 229 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 229 H C 1.903 177.197 175.328 -0.057 0.000 1.092 229 H CA 1.891 57.963 56.048 0.040 0.000 1.302 229 H CB 0.246 30.075 29.762 0.112 0.000 1.373 229 H HN 0.226 nan 8.280 nan 0.000 0.497 230 E N 0.400 120.695 120.200 0.158 0.000 2.152 230 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 230 E C 2.512 179.131 176.600 0.032 0.000 0.983 230 E CA 0.577 57.071 56.400 0.157 0.000 0.818 230 E CB -0.165 29.663 29.700 0.213 0.000 0.758 230 E HN 0.562 nan 8.360 nan 0.000 0.467 231 L N 1.277 122.494 121.223 -0.010 0.000 2.191 231 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 231 L C 1.869 178.662 176.870 -0.128 0.000 1.103 231 L CA 0.642 55.456 54.840 -0.044 0.000 0.769 231 L CB -0.414 41.599 42.059 -0.077 0.000 0.908 231 L HN 0.062 nan 8.230 nan 0.000 0.438 232 N N -0.922 117.650 118.700 -0.212 0.000 2.142 232 N HA -0.156 4.584 4.740 -0.001 0.000 0.186 232 N C 1.824 176.896 175.510 -0.730 0.000 1.023 232 N CA 1.042 53.840 53.050 -0.420 0.000 0.852 232 N CB -0.331 37.898 38.487 -0.431 0.000 0.998 232 N HN 0.356 nan 8.380 nan 0.000 0.424 233 H N 0.858 119.676 119.070 -0.420 0.000 2.353 233 H HA 0.064 4.620 4.556 -0.001 0.000 0.300 233 H C 1.900 177.107 175.328 -0.203 0.000 1.090 233 H CA 1.309 57.175 56.048 -0.304 0.000 1.327 233 H CB -0.392 29.305 29.762 -0.109 0.000 1.383 233 H HN 0.210 nan 8.280 nan 0.000 0.508 234 A N 1.070 123.881 122.820 -0.016 0.000 1.933 234 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 234 A C 2.525 180.099 177.584 -0.016 0.000 1.175 234 A CA 1.404 53.441 52.037 -0.000 0.000 0.628 234 A CB -0.384 18.626 19.000 0.016 0.000 0.814 234 A HN 0.178 nan 8.150 nan 0.000 0.444 235 M N -0.721 118.826 119.600 -0.089 0.000 2.086 235 M HA -0.143 4.337 4.480 -0.001 0.000 0.261 235 M C 1.972 178.387 176.300 0.191 0.000 1.067 235 M CA 1.775 57.083 55.300 0.013 0.000 1.116 235 M CB -1.579 30.941 32.600 -0.134 0.000 1.348 235 M HN 0.665 nan 8.290 nan 0.000 0.407 236 H N -0.451 118.664 119.070 0.074 0.000 2.353 236 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 236 H C 1.892 177.287 175.328 0.111 0.000 1.090 236 H CA 1.039 57.129 56.048 0.071 0.000 1.327 236 H CB -0.076 29.703 29.762 0.029 0.000 1.383 236 H HN 0.410 nan 8.280 nan 0.000 0.508 237 N N 0.809 119.622 118.700 0.188 0.000 2.142 237 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 237 N C 1.989 177.559 175.510 0.100 0.000 1.023 237 N CA 0.601 53.723 53.050 0.119 0.000 0.852 237 N CB -0.373 38.148 38.487 0.057 0.000 0.998 237 N HN 0.212 nan 8.380 nan 0.000 0.424 238 L N 0.097 121.346 121.223 0.043 0.000 2.046 238 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 238 L C 1.138 177.885 176.870 -0.206 0.000 1.077 238 L CA 1.620 56.388 54.840 -0.119 0.000 0.747 238 L CB -0.719 41.184 42.059 -0.261 0.000 0.896 238 L HN 0.132 nan 8.230 nan 0.000 0.432 239 Y N 0.238 120.595 120.300 0.095 0.000 2.471 239 Y HA 0.363 4.913 4.550 -0.001 0.000 0.286 239 Y C 1.716 177.836 175.900 0.368 0.000 1.188 239 Y CA 0.248 58.454 58.100 0.176 0.000 1.286 239 Y CB -0.445 38.112 38.460 0.161 0.000 1.072 239 Y HN 0.301 nan 8.280 nan 0.000 0.517 240 G N 1.792 110.808 108.800 0.359 0.000 2.249 240 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.273 240 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.273 240 G C 0.580 175.674 174.900 0.323 0.000 1.036 240 G CA 0.786 46.084 45.100 0.329 0.000 0.824 240 G HN 0.695 nan 8.290 nan 0.000 0.504 241 I N -3.028 117.715 120.570 0.288 0.000 3.856 241 I HA 0.755 4.925 4.170 -0.001 0.000 0.330 241 I C 1.028 177.200 176.117 0.092 0.000 1.546 241 I CA -0.212 61.216 61.300 0.214 0.000 1.132 241 I CB 0.466 38.568 38.000 0.170 0.000 1.157 241 I HN 0.326 nan 8.210 nan 0.000 0.440 242 A N 2.061 124.947 122.820 0.110 0.000 2.477 242 A HA 0.505 4.825 4.320 -0.001 0.000 0.246 242 A C 0.014 177.604 177.584 0.009 0.000 1.078 242 A CA 0.028 52.103 52.037 0.063 0.000 0.770 242 A CB 0.054 19.087 19.000 0.055 0.000 1.011 242 A HN 0.499 nan 8.150 nan 0.000 0.494 243 I N 3.862 124.401 120.570 -0.051 0.000 2.342 243 I HA 0.216 4.386 4.170 -0.001 0.000 0.291 243 I C -1.950 174.105 176.117 -0.104 0.000 1.010 243 I CA -1.946 59.264 61.300 -0.150 0.000 1.308 243 I CB 1.415 39.223 38.000 -0.320 0.000 1.400 243 I HN 0.458 nan 8.210 nan 0.000 0.488 244 P HA -0.046 nan 4.420 nan 0.000 0.264 244 P C 0.017 177.266 177.300 -0.086 0.000 1.179 244 P CA 0.054 63.127 63.100 -0.045 0.000 0.763 244 P CB 0.312 32.044 31.700 0.054 0.000 0.806 245 N N 1.487 120.124 118.700 -0.105 0.000 2.573 245 N HA -0.152 4.587 4.740 -0.001 0.000 0.187 245 N C 0.699 176.158 175.510 -0.086 0.000 1.107 245 N CA 0.783 53.772 53.050 -0.101 0.000 0.918 245 N CB -0.755 37.666 38.487 -0.109 0.000 0.966 245 N HN 0.390 nan 8.380 nan 0.000 0.448 246 D N -0.964 119.399 120.400 -0.062 0.000 2.340 246 D HA -0.092 4.547 4.640 -0.001 0.000 0.220 246 D C -0.275 175.960 176.300 -0.109 0.000 1.039 246 D CA 0.189 54.156 54.000 -0.054 0.000 0.866 246 D CB -0.173 40.626 40.800 -0.002 0.000 0.913 246 D HN 0.105 nan 8.370 nan 0.000 0.523 247 Q N 1.190 120.880 119.800 -0.183 0.000 2.406 247 Q HA 0.306 4.645 4.340 -0.001 0.000 0.242 247 Q C 0.156 175.697 176.000 -0.765 0.000 1.036 247 Q CA 0.043 55.607 55.803 -0.398 0.000 0.904 247 Q CB 1.133 29.697 28.738 -0.290 0.000 1.244 247 Q HN 0.394 nan 8.270 nan 0.000 0.478 248 T N -0.782 113.354 114.554 -0.696 0.000 2.812 248 T HA 0.775 5.125 4.350 -0.001 0.000 0.294 248 T C -0.536 174.019 174.700 -0.242 0.000 1.159 248 T CA -0.848 60.966 62.100 -0.477 0.000 1.008 248 T CB 1.575 70.339 68.868 -0.173 0.000 1.289 248 T HN 0.436 nan 8.240 nan 0.000 0.514 249 I N 1.044 121.634 120.570 0.034 0.000 2.499 249 I HA 0.503 4.673 4.170 -0.001 0.000 0.288 249 I C -0.564 175.590 176.117 0.062 0.000 1.048 249 I CA -0.642 60.733 61.300 0.126 0.000 1.062 249 I CB 1.995 40.145 38.000 0.249 0.000 1.238 249 I HN 0.779 nan 8.210 nan 0.000 0.426 250 S N 4.997 120.720 115.700 0.038 0.000 2.498 250 S HA 0.352 4.821 4.470 -0.001 0.000 0.281 250 S C -0.179 174.431 174.600 0.016 0.000 1.265 250 S CA -0.316 57.898 58.200 0.023 0.000 1.071 250 S CB 0.509 63.719 63.200 0.017 0.000 0.894 250 S HN 0.701 nan 8.310 nan 0.000 0.491 251 S N 1.396 117.097 115.700 0.003 0.000 2.851 251 S HA 0.819 5.288 4.470 -0.001 0.000 0.313 251 S C -0.399 174.165 174.600 -0.060 0.000 1.163 251 S CA -0.875 57.312 58.200 -0.022 0.000 0.850 251 S CB 1.285 64.473 63.200 -0.019 0.000 1.245 251 S HN 0.726 nan 8.310 nan 0.000 0.558 252 V N -1.763 118.089 119.914 -0.104 0.000 3.130 252 V HA 1.015 5.135 4.120 -0.001 0.000 0.310 252 V C -0.539 175.393 176.094 -0.270 0.000 1.158 252 V CA -0.343 61.845 62.300 -0.187 0.000 1.029 252 V CB 1.359 33.103 31.823 -0.130 0.000 1.057 252 V HN 0.986 nan 8.190 nan 0.000 0.436 253 T N 0.458 114.729 114.554 -0.472 0.000 2.677 253 T HA 0.785 5.134 4.350 -0.001 0.000 0.305 253 T C -1.093 173.252 174.700 -0.592 0.000 1.569 253 T CA 0.322 62.146 62.100 -0.458 0.000 0.984 253 T CB 1.571 70.183 68.868 -0.428 0.000 1.629 253 T HN 2.327 nan 8.240 nan 0.000 0.494 254 S N 1.243 116.755 115.700 -0.314 0.000 2.596 254 S HA 0.844 5.313 4.470 -0.001 0.000 0.270 254 S C -1.012 173.589 174.600 0.002 0.000 1.155 254 S CA -0.876 57.288 58.200 -0.060 0.000 0.827 254 S CB 1.702 64.893 63.200 -0.015 0.000 1.130 254 S HN 1.147 nan 8.310 nan 0.000 0.467 255 N N -0.482 118.290 118.700 0.119 0.000 3.479 255 N HA 0.500 5.240 4.740 -0.001 0.000 0.336 255 N C 0.327 175.781 175.510 -0.094 0.000 1.623 255 N CA -1.005 52.025 53.050 -0.033 0.000 0.759 255 N CB -0.339 38.183 38.487 0.058 0.000 2.016 255 N HN 0.372 nan 8.380 nan 0.000 0.637 256 I N -0.716 119.709 120.570 -0.241 0.000 2.286 256 I HA -0.077 4.093 4.170 -0.001 0.000 0.248 256 I C 0.987 176.934 176.117 -0.284 0.000 1.115 256 I CA 1.431 62.529 61.300 -0.337 0.000 1.392 256 I CB -1.018 36.627 38.000 -0.593 0.000 1.065 256 I HN 0.410 nan 8.210 nan 0.000 0.418 257 F N -0.972 118.984 119.950 0.011 0.000 2.619 257 F HA 0.081 4.608 4.527 -0.001 0.000 0.293 257 F C 0.271 175.826 175.800 -0.407 0.000 1.119 257 F CA -0.276 57.608 58.000 -0.194 0.000 1.445 257 F CB -0.567 38.294 39.000 -0.232 0.000 1.119 257 F HN -0.096 nan 8.300 nan 0.000 0.573 258 Y N -0.294 120.112 120.300 0.176 0.000 2.346 258 Y HA 0.387 4.936 4.550 -0.001 0.000 0.332 258 Y C 0.459 176.474 175.900 0.191 0.000 0.985 258 Y CA -1.818 56.371 58.100 0.147 0.000 1.112 258 Y CB 1.296 39.784 38.460 0.045 0.000 1.170 258 Y HN -0.184 nan 8.280 nan 0.000 0.447 259 S N 1.805 117.667 115.700 0.269 0.000 2.589 259 S HA 0.087 4.556 4.470 -0.001 0.000 0.265 259 S C 0.032 174.774 174.600 0.236 0.000 1.342 259 S CA -0.940 57.372 58.200 0.186 0.000 1.005 259 S CB 0.642 63.913 63.200 0.118 0.000 0.909 259 S HN 0.767 nan 8.310 nan 0.000 0.555 260 Q N 1.244 121.108 119.800 0.107 0.000 3.834 260 Q HA -0.117 4.222 4.340 -0.001 0.000 0.400 260 Q C -0.912 175.149 176.000 0.101 0.000 1.021 260 Q CA 0.902 56.717 55.803 0.020 0.000 1.277 260 Q CB -0.590 28.144 28.738 -0.007 0.000 1.112 260 Q HN 0.713 nan 8.270 nan 0.000 0.497 261 Y N 0.977 121.287 120.300 0.017 0.000 2.605 261 Y HA 0.569 5.118 4.550 -0.001 0.000 0.343 261 Y C -0.759 175.134 175.900 -0.012 0.000 1.036 261 Y CA -1.805 56.297 58.100 0.003 0.000 1.065 261 Y CB 0.894 39.344 38.460 -0.018 0.000 1.288 261 Y HN 0.423 nan 8.280 nan 0.000 0.481 262 N N 0.562 119.358 118.700 0.161 0.000 2.530 262 N HA 0.475 5.215 4.740 -0.001 0.000 0.273 262 N C -1.456 174.126 175.510 0.120 0.000 1.173 262 N CA -0.532 52.562 53.050 0.073 0.000 0.967 262 N CB 1.891 40.419 38.487 0.067 0.000 1.109 262 N HN 0.664 nan 8.380 nan 0.000 0.453 263 V N 0.823 120.759 119.914 0.035 0.000 2.891 263 V HA 0.292 4.411 4.120 -0.001 0.000 0.304 263 V C -1.425 174.691 176.094 0.038 0.000 1.171 263 V CA -0.941 61.396 62.300 0.061 0.000 0.943 263 V CB 1.820 33.666 31.823 0.038 0.000 1.037 263 V HN 0.603 nan 8.190 nan 0.000 0.427 264 K N 5.604 126.031 120.400 0.045 0.000 2.231 264 K HA 0.366 4.686 4.320 -0.001 0.000 0.275 264 K C -0.613 176.012 176.600 0.041 0.000 1.105 264 K CA -0.538 55.766 56.287 0.027 0.000 0.931 264 K CB 1.028 33.533 32.500 0.009 0.000 1.296 264 K HN 0.509 nan 8.250 nan 0.000 0.446 265 L N 3.875 125.132 121.223 0.057 0.000 2.433 265 L HA 0.032 4.372 4.340 -0.001 0.000 0.275 265 L C -0.102 176.814 176.870 0.076 0.000 1.128 265 L CA 0.440 55.337 54.840 0.095 0.000 0.875 265 L CB 0.037 42.161 42.059 0.110 0.000 1.171 265 L HN 0.465 nan 8.230 nan 0.000 0.463 266 E N 4.330 124.567 120.200 0.060 0.000 2.373 266 E HA -0.033 4.316 4.350 -0.001 0.000 0.267 266 E C 0.003 176.683 176.600 0.134 0.000 1.032 266 E CA -0.250 56.164 56.400 0.023 0.000 0.889 266 E CB 0.474 30.180 29.700 0.008 0.000 0.984 266 E HN 0.536 nan 8.360 nan 0.000 0.425 267 Y N 1.357 121.625 120.300 -0.054 0.000 2.333 267 Y HA -0.176 4.373 4.550 -0.001 0.000 0.290 267 Y C 2.205 178.076 175.900 -0.050 0.000 1.144 267 Y CA 0.792 58.832 58.100 -0.100 0.000 1.228 267 Y CB -1.020 37.371 38.460 -0.115 0.000 0.985 267 Y HN 0.659 nan 8.280 nan 0.000 0.542 268 A N 0.208 123.127 122.820 0.165 0.000 1.908 268 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 268 A C 2.207 179.962 177.584 0.285 0.000 1.181 268 A CA 1.732 53.901 52.037 0.219 0.000 0.627 268 A CB -0.378 18.700 19.000 0.131 0.000 0.818 268 A HN 0.287 nan 8.150 nan 0.000 0.445 269 E N -0.140 120.155 120.200 0.157 0.000 2.106 269 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 269 E C 2.001 178.505 176.600 -0.160 0.000 0.984 269 E CA 0.800 57.182 56.400 -0.030 0.000 0.806 269 E CB -0.380 29.133 29.700 -0.311 0.000 0.750 269 E HN 0.730 nan 8.360 nan 0.000 0.458 270 I N 0.273 120.782 120.570 -0.100 0.000 2.208 270 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 270 I C 2.207 178.271 176.117 -0.089 0.000 1.097 270 I CA 1.217 62.444 61.300 -0.122 0.000 1.363 270 I CB -0.286 37.587 38.000 -0.212 0.000 1.051 270 I HN 0.066 nan 8.210 nan 0.000 0.413 271 Y N 0.652 120.937 120.300 -0.026 0.000 2.242 271 Y HA -0.130 4.419 4.550 -0.001 0.000 0.291 271 Y C 2.621 178.503 175.900 -0.031 0.000 1.137 271 Y CA 0.971 59.041 58.100 -0.049 0.000 1.181 271 Y CB -0.849 37.530 38.460 -0.135 0.000 0.989 271 Y HN 0.104 nan 8.280 nan 0.000 0.527 272 A N -0.767 122.091 122.820 0.064 0.000 1.972 272 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 272 A C 2.107 179.540 177.584 -0.253 0.000 1.169 272 A CA 1.573 53.408 52.037 -0.336 0.000 0.635 272 A CB -1.129 17.223 19.000 -1.080 0.000 0.810 272 A HN 0.465 nan 8.150 nan 0.000 0.446 273 F N -0.195 119.667 119.950 -0.146 0.000 2.118 273 F HA 0.343 4.869 4.527 -0.001 0.000 0.293 273 F C 1.516 177.322 175.800 0.009 0.000 1.102 273 F CA 1.393 59.418 58.000 0.042 0.000 1.247 273 F CB -0.447 38.614 39.000 0.102 0.000 1.017 273 F HN 0.578 nan 8.300 nan 0.000 0.475 274 G N -0.167 108.631 108.800 -0.004 0.000 2.632 274 G HA2 0.314 4.273 3.960 -0.001 0.000 0.224 274 G HA3 0.314 4.273 3.960 -0.001 0.000 0.224 274 G C 0.421 175.165 174.900 -0.260 0.000 1.341 274 G CA -0.160 44.870 45.100 -0.116 0.000 0.880 274 G HN 1.664 nan 8.290 nan 0.000 0.566 275 G N -1.616 106.946 108.800 -0.396 0.000 2.693 275 G HA2 0.160 4.120 3.960 -0.001 0.000 0.226 275 G HA3 0.160 4.120 3.960 -0.001 0.000 0.226 275 G C -0.891 173.709 174.900 -0.500 0.000 1.354 275 G CA 0.657 45.210 45.100 -0.912 0.000 0.873 275 G HN 1.281 nan 8.290 nan 0.000 0.562 276 P HA -0.021 nan 4.420 nan 0.000 0.218 276 P C 1.990 179.184 177.300 -0.176 0.000 1.146 276 P CA 2.218 65.168 63.100 -0.250 0.000 0.813 276 P CB -0.144 31.433 31.700 -0.205 0.000 0.778 277 T N -0.564 113.894 114.554 -0.161 0.000 2.822 277 T HA -0.155 4.195 4.350 -0.001 0.000 0.270 277 T C 1.603 176.219 174.700 -0.140 0.000 1.064 277 T CA 0.945 62.990 62.100 -0.093 0.000 1.131 277 T CB -0.878 68.000 68.868 0.017 0.000 0.858 277 T HN 0.163 nan 8.240 nan 0.000 0.483 278 I N 1.231 121.698 120.570 -0.173 0.000 2.423 278 I HA -0.169 4.000 4.170 -0.001 0.000 0.254 278 I C 1.829 177.813 176.117 -0.221 0.000 1.151 278 I CA 1.067 62.217 61.300 -0.250 0.000 1.421 278 I CB -0.313 37.581 38.000 -0.177 0.000 1.079 278 I HN 0.146 nan 8.210 nan 0.000 0.431 279 D N 0.674 120.984 120.400 -0.150 0.000 2.371 279 D HA -0.051 4.588 4.640 -0.001 0.000 0.221 279 D C 2.176 178.404 176.300 -0.120 0.000 0.986 279 D CA 0.703 54.633 54.000 -0.116 0.000 0.899 279 D CB 0.044 40.795 40.800 -0.082 0.000 0.902 279 D HN 0.384 nan 8.370 nan 0.000 0.530 280 L N 0.260 121.396 121.223 -0.145 0.000 2.291 280 L HA 0.020 4.359 4.340 -0.001 0.000 0.214 280 L C 1.028 177.796 176.870 -0.170 0.000 1.120 280 L CA 0.433 55.202 54.840 -0.118 0.000 0.799 280 L CB -0.009 41.994 42.059 -0.094 0.000 0.925 280 L HN -0.084 nan 8.230 nan 0.000 0.446 281 I N 0.827 121.212 120.570 -0.307 0.000 2.371 281 I HA 0.158 4.327 4.170 -0.001 0.000 0.290 281 I C -2.038 173.959 176.117 -0.200 0.000 1.028 281 I CA -2.069 58.956 61.300 -0.460 0.000 1.345 281 I CB 0.718 38.288 38.000 -0.715 0.000 1.407 281 I HN -0.262 nan 8.210 nan 0.000 0.501 282 P HA -0.049 nan 4.420 nan 0.000 0.262 282 P C 0.534 177.822 177.300 -0.020 0.000 1.182 282 P CA 0.064 63.145 63.100 -0.031 0.000 0.761 282 P CB 0.594 32.301 31.700 0.011 0.000 0.795 283 K N 2.988 123.380 120.400 -0.014 0.000 2.059 283 K HA -0.227 4.092 4.320 -0.001 0.000 0.212 283 K C 1.853 178.464 176.600 0.018 0.000 1.050 283 K CA 2.368 58.658 56.287 0.005 0.000 0.927 283 K CB -0.393 32.108 32.500 0.001 0.000 0.714 283 K HN 0.542 nan 8.250 nan 0.000 0.447 284 S N 0.084 115.787 115.700 0.004 0.000 2.383 284 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 284 S C 2.149 176.748 174.600 -0.002 0.000 1.030 284 S CA 1.030 59.229 58.200 -0.002 0.000 1.002 284 S CB -0.396 62.792 63.200 -0.021 0.000 0.829 284 S HN 0.427 nan 8.310 nan 0.000 0.467 285 A N 2.256 125.075 122.820 -0.001 0.000 1.897 285 A HA 0.077 4.396 4.320 -0.001 0.000 0.215 285 A C 2.394 180.026 177.584 0.079 0.000 1.181 285 A CA 1.034 53.056 52.037 -0.025 0.000 0.620 285 A CB -0.553 18.515 19.000 0.113 0.000 0.821 285 A HN 0.522 nan 8.150 nan 0.000 0.443 286 R N -0.243 120.363 120.500 0.177 0.000 2.091 286 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 286 R C 2.046 178.481 176.300 0.224 0.000 1.136 286 R CA 1.464 57.752 56.100 0.314 0.000 0.959 286 R CB -0.204 30.229 30.300 0.222 0.000 0.856 286 R HN 0.301 nan 8.270 nan 0.000 0.437 287 K N 0.018 120.480 120.400 0.103 0.000 2.057 287 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 287 K C 1.940 178.537 176.600 -0.005 0.000 1.049 287 K CA 1.262 57.570 56.287 0.035 0.000 0.931 287 K CB -0.559 31.953 32.500 0.019 0.000 0.714 287 K HN 0.263 nan 8.250 nan 0.000 0.440 288 Y N 1.007 121.214 120.300 -0.154 0.000 2.097 288 Y HA -0.263 4.286 4.550 -0.002 0.000 0.282 288 Y C 2.017 177.796 175.900 -0.201 0.000 1.152 288 Y CA 1.630 59.579 58.100 -0.251 0.000 1.136 288 Y CB -0.501 37.700 38.460 -0.432 0.000 0.975 288 Y HN -0.106 nan 8.280 nan 0.000 0.498 289 F N 0.747 120.723 119.950 0.044 0.000 2.171 289 F HA -0.114 4.412 4.527 -0.002 0.000 0.300 289 F C 2.581 178.311 175.800 -0.116 0.000 1.090 289 F CA 1.696 59.691 58.000 -0.009 0.000 1.293 289 F CB -0.966 38.180 39.000 0.243 0.000 1.013 289 F HN 0.213 nan 8.300 nan 0.000 0.486 290 E N 0.277 120.440 120.200 -0.061 0.000 2.072 290 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 290 E C 2.051 178.468 176.600 -0.305 0.000 0.985 290 E CA 1.222 57.309 56.400 -0.523 0.000 0.801 290 E CB 0.028 29.338 29.700 -0.650 0.000 0.750 290 E HN 0.230 nan 8.360 nan 0.000 0.452 291 E N 0.733 120.780 120.200 -0.256 0.000 2.106 291 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 291 E C 1.901 178.301 176.600 -0.333 0.000 0.984 291 E CA 0.781 57.014 56.400 -0.279 0.000 0.806 291 E CB -0.142 29.419 29.700 -0.231 0.000 0.750 291 E HN 0.262 nan 8.360 nan 0.000 0.458 292 K N 0.733 120.916 120.400 -0.362 0.000 2.057 292 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 292 K C 2.083 178.590 176.600 -0.155 0.000 1.049 292 K CA 1.141 57.219 56.287 -0.348 0.000 0.931 292 K CB -0.029 32.263 32.500 -0.346 0.000 0.714 292 K HN 0.044 nan 8.250 nan 0.000 0.440 293 A N 1.343 124.155 122.820 -0.013 0.000 1.877 293 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 293 A C 2.027 179.487 177.584 -0.206 0.000 1.186 293 A CA 1.307 53.405 52.037 0.103 0.000 0.620 293 A CB -0.656 18.461 19.000 0.196 0.000 0.822 293 A HN 0.381 nan 8.150 nan 0.000 0.443 294 L N 0.262 121.146 121.223 -0.564 0.000 2.042 294 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 294 L C 1.654 178.256 176.870 -0.446 0.000 1.076 294 L CA 2.492 56.726 54.840 -1.009 0.000 0.749 294 L CB -0.772 40.629 42.059 -1.096 0.000 0.893 294 L HN 0.361 nan 8.230 nan 0.000 0.432 295 D N -1.457 118.726 120.400 -0.361 0.000 2.117 295 D HA -0.221 4.418 4.640 -0.001 0.000 0.197 295 D C 2.118 178.277 176.300 -0.235 0.000 0.987 295 D CA 1.463 55.272 54.000 -0.318 0.000 0.829 295 D CB -0.199 40.358 40.800 -0.405 0.000 0.961 295 D HN 0.396 nan 8.370 nan 0.000 0.460 296 Y N -0.157 120.082 120.300 -0.103 0.000 2.274 296 Y HA -0.192 4.357 4.550 -0.002 0.000 0.290 296 Y C 2.191 178.065 175.900 -0.043 0.000 1.145 296 Y CA 0.634 58.683 58.100 -0.085 0.000 1.203 296 Y CB -0.561 37.886 38.460 -0.021 0.000 0.984 296 Y HN 0.063 nan 8.280 nan 0.000 0.533 297 Y N -0.142 120.126 120.300 -0.053 0.000 2.242 297 Y HA -0.150 4.399 4.550 -0.001 0.000 0.291 297 Y C 2.382 178.199 175.900 -0.137 0.000 1.137 297 Y CA 0.870 58.947 58.100 -0.037 0.000 1.181 297 Y CB -0.617 37.912 38.460 0.114 0.000 0.989 297 Y HN 0.022 nan 8.280 nan 0.000 0.527 298 R N -1.122 119.349 120.500 -0.047 0.000 2.096 298 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 298 R C 2.604 178.780 176.300 -0.207 0.000 1.127 298 R CA 1.413 57.406 56.100 -0.178 0.000 0.968 298 R CB -0.595 29.603 30.300 -0.170 0.000 0.861 298 R HN 0.139 nan 8.270 nan 0.000 0.440 299 S N 0.557 116.154 115.700 -0.172 0.000 2.382 299 S HA -0.079 4.390 4.470 -0.001 0.000 0.228 299 S C 1.928 176.377 174.600 -0.252 0.000 1.027 299 S CA 0.830 58.923 58.200 -0.178 0.000 0.991 299 S CB -0.041 63.077 63.200 -0.138 0.000 0.823 299 S HN 0.133 nan 8.310 nan 0.000 0.469 300 I N 2.024 122.391 120.570 -0.339 0.000 2.202 300 I HA -0.095 4.074 4.170 -0.001 0.000 0.242 300 I C 2.857 178.822 176.117 -0.254 0.000 1.091 300 I CA 1.358 62.399 61.300 -0.432 0.000 1.368 300 I CB -1.916 35.745 38.000 -0.565 0.000 1.058 300 I HN 0.354 nan 8.210 nan 0.000 0.410 301 A N 0.929 123.490 122.820 -0.432 0.000 1.940 301 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 301 A C 2.462 179.901 177.584 -0.240 0.000 1.176 301 A CA 2.125 53.829 52.037 -0.555 0.000 0.631 301 A CB -0.640 17.808 19.000 -0.919 0.000 0.814 301 A HN 0.454 nan 8.150 nan 0.000 0.446 302 K N -0.433 119.846 120.400 -0.202 0.000 2.057 302 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 302 K C 2.243 178.810 176.600 -0.054 0.000 1.049 302 K CA 1.489 57.706 56.287 -0.116 0.000 0.931 302 K CB -0.221 32.213 32.500 -0.110 0.000 0.714 302 K HN 0.437 nan 8.250 nan 0.000 0.440 303 R N 0.469 120.944 120.500 -0.041 0.000 2.081 303 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 303 R C 2.417 178.797 176.300 0.133 0.000 1.131 303 R CA 1.600 57.735 56.100 0.058 0.000 0.960 303 R CB -0.365 29.974 30.300 0.065 0.000 0.856 303 R HN 0.243 nan 8.270 nan 0.000 0.436 304 L N 0.855 122.189 121.223 0.184 0.000 2.191 304 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 304 L C 1.315 178.237 176.870 0.087 0.000 1.103 304 L CA 0.833 55.805 54.840 0.219 0.000 0.769 304 L CB -0.329 41.907 42.059 0.296 0.000 0.908 304 L HN 0.229 nan 8.230 nan 0.000 0.438 305 N N -1.010 117.709 118.700 0.031 0.000 2.398 305 N HA -0.001 4.738 4.740 -0.001 0.000 0.188 305 N C 1.057 176.564 175.510 -0.005 0.000 1.122 305 N CA 0.441 53.496 53.050 0.007 0.000 0.866 305 N CB 0.606 39.082 38.487 -0.017 0.000 0.970 305 N HN 0.196 nan 8.380 nan 0.000 0.462 306 S N -0.258 115.436 115.700 -0.010 0.000 2.733 306 S HA 0.268 4.737 4.470 -0.001 0.000 0.247 306 S C 0.482 175.047 174.600 -0.059 0.000 1.043 306 S CA -0.442 57.743 58.200 -0.024 0.000 1.066 306 S CB 1.176 64.368 63.200 -0.012 0.000 1.045 306 S HN 0.063 nan 8.310 nan 0.000 0.586 307 I N 4.076 124.574 120.570 -0.121 0.000 2.662 307 I HA 0.069 4.239 4.170 -0.001 0.000 0.285 307 I C 1.546 177.567 176.117 -0.160 0.000 1.161 307 I CA 0.812 61.961 61.300 -0.251 0.000 1.415 307 I CB -0.198 37.419 38.000 -0.639 0.000 1.385 307 I HN 0.316 nan 8.210 nan 0.000 0.552 308 T N 0.426 114.912 114.554 -0.114 0.000 2.969 308 T HA 0.110 4.459 4.350 -0.001 0.000 0.258 308 T C 0.658 175.341 174.700 -0.029 0.000 0.962 308 T CA -0.029 62.038 62.100 -0.054 0.000 0.903 308 T CB 0.590 69.441 68.868 -0.029 0.000 1.177 308 T HN 0.557 nan 8.240 nan 0.000 0.511 309 T N 0.706 115.239 114.554 -0.034 0.000 2.896 309 T HA 0.772 5.121 4.350 -0.001 0.000 0.297 309 T C -1.908 172.828 174.700 0.060 0.000 1.108 309 T CA -0.070 62.042 62.100 0.021 0.000 1.004 309 T CB 1.645 70.528 68.868 0.025 0.000 1.159 309 T HN 0.670 nan 8.240 nan 0.000 0.499 310 A N 2.521 125.427 122.820 0.143 0.000 2.539 310 A HA 0.798 5.117 4.320 -0.001 0.000 0.296 310 A C -1.184 176.541 177.584 0.235 0.000 1.073 310 A CA -0.856 51.332 52.037 0.252 0.000 0.700 310 A CB 1.743 21.010 19.000 0.446 0.000 1.296 310 A HN 0.800 nan 8.150 nan 0.000 0.405 311 N N 1.446 120.288 118.700 0.236 0.000 2.399 311 N HA 0.652 5.391 4.740 -0.001 0.000 0.284 311 N C -2.867 172.809 175.510 0.277 0.000 1.025 311 N CA -1.587 51.582 53.050 0.198 0.000 0.885 311 N CB 2.829 41.373 38.487 0.094 0.000 1.339 311 N HN 0.396 nan 8.380 nan 0.000 0.487 312 P HA 0.097 nan 4.420 nan 0.000 0.274 312 P C 0.128 177.595 177.300 0.278 0.000 1.256 312 P CA -0.227 63.026 63.100 0.254 0.000 0.795 312 P CB 0.813 32.639 31.700 0.209 0.000 1.038 313 S N 0.506 116.303 115.700 0.161 0.000 2.402 313 S HA -0.163 4.306 4.470 -0.001 0.000 0.233 313 S C 1.943 176.605 174.600 0.104 0.000 1.030 313 S CA 1.990 60.264 58.200 0.124 0.000 1.003 313 S CB -1.120 62.120 63.200 0.067 0.000 0.813 313 S HN 0.730 nan 8.310 nan 0.000 0.477 314 S N 0.685 116.422 115.700 0.062 0.000 2.465 314 S HA -0.053 4.416 4.470 -0.001 0.000 0.241 314 S C 1.302 175.854 174.600 -0.081 0.000 1.000 314 S CA 0.833 59.005 58.200 -0.048 0.000 0.964 314 S CB -0.639 62.483 63.200 -0.129 0.000 0.763 314 S HN 0.464 nan 8.310 nan 0.000 0.512 315 F N 2.182 122.179 119.950 0.077 0.000 2.743 315 F HA 0.281 4.807 4.527 -0.002 0.000 0.297 315 F C 2.137 178.030 175.800 0.155 0.000 1.131 315 F CA -0.261 57.816 58.000 0.130 0.000 1.426 315 F CB -0.375 38.626 39.000 0.002 0.000 1.116 315 F HN 0.136 nan 8.300 nan 0.000 0.583 316 N N 1.314 120.150 118.700 0.226 0.000 2.094 316 N HA -0.234 4.505 4.740 -0.001 0.000 0.191 316 N C 1.818 177.354 175.510 0.043 0.000 1.023 316 N CA 1.706 54.840 53.050 0.140 0.000 0.857 316 N CB -0.477 38.050 38.487 0.067 0.000 1.013 316 N HN 0.432 nan 8.380 nan 0.000 0.426 317 K N -0.504 119.800 120.400 -0.158 0.000 2.515 317 K HA -0.086 4.233 4.320 -0.001 0.000 0.196 317 K C 0.299 176.661 176.600 -0.397 0.000 1.038 317 K CA 1.015 57.094 56.287 -0.347 0.000 0.967 317 K CB -0.110 32.049 32.500 -0.568 0.000 0.780 317 K HN 0.226 nan 8.250 nan 0.000 0.483 318 Y N 0.556 120.988 120.300 0.219 0.000 2.584 318 Y HA 0.339 4.888 4.550 -0.002 0.000 0.254 318 Y C 1.356 177.539 175.900 0.473 0.000 1.177 318 Y CA -1.186 57.102 58.100 0.313 0.000 1.216 318 Y CB -0.028 38.664 38.460 0.387 0.000 1.172 318 Y HN -0.077 nan 8.280 nan 0.000 0.529 319 I N -0.125 120.737 120.570 0.487 0.000 2.208 319 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 319 I C 2.581 178.985 176.117 0.478 0.000 1.097 319 I CA 1.860 63.479 61.300 0.532 0.000 1.363 319 I CB -0.556 37.593 38.000 0.247 0.000 1.051 319 I HN 0.405 nan 8.210 nan 0.000 0.413 320 G N 0.026 109.009 108.800 0.305 0.000 2.418 320 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 320 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 320 G C 1.549 176.592 174.900 0.237 0.000 1.158 320 G CA 0.818 46.059 45.100 0.236 0.000 0.771 320 G HN 0.468 nan 8.290 nan 0.000 0.545 321 E N -0.525 119.816 120.200 0.236 0.000 2.051 321 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 321 E C 2.102 178.686 176.600 -0.027 0.000 0.991 321 E CA 0.888 57.333 56.400 0.076 0.000 0.799 321 E CB -0.231 29.481 29.700 0.020 0.000 0.748 321 E HN 0.596 nan 8.360 nan 0.000 0.449 322 Y N 0.696 121.152 120.300 0.259 0.000 2.373 322 Y HA -0.075 4.474 4.550 -0.001 0.000 0.293 322 Y C 2.443 178.458 175.900 0.192 0.000 1.129 322 Y CA 1.321 59.518 58.100 0.162 0.000 1.226 322 Y CB -0.011 38.507 38.460 0.097 0.000 1.000 322 Y HN 0.008 nan 8.280 nan 0.000 0.549 323 K N 0.019 120.711 120.400 0.485 0.000 2.026 323 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 323 K C 1.967 178.745 176.600 0.295 0.000 1.048 323 K CA 1.463 58.026 56.287 0.461 0.000 0.929 323 K CB 0.023 32.747 32.500 0.373 0.000 0.713 323 K HN 0.181 nan 8.250 nan 0.000 0.439 324 Q N 0.928 120.851 119.800 0.206 0.000 2.084 324 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 324 Q C 1.935 177.999 176.000 0.107 0.000 0.978 324 Q CA 1.495 57.384 55.803 0.144 0.000 0.844 324 Q CB -0.073 28.723 28.738 0.097 0.000 0.898 324 Q HN 0.378 nan 8.270 nan 0.000 0.426 325 K N 0.309 120.742 120.400 0.054 0.000 2.057 325 K HA -0.053 4.266 4.320 -0.001 0.000 0.207 325 K C 2.280 178.905 176.600 0.041 0.000 1.049 325 K CA 0.824 57.115 56.287 0.006 0.000 0.931 325 K CB -0.136 32.318 32.500 -0.077 0.000 0.714 325 K HN 0.134 nan 8.250 nan 0.000 0.440 326 L N 0.798 122.090 121.223 0.115 0.000 2.141 326 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 326 L C 2.301 179.321 176.870 0.250 0.000 1.094 326 L CA 0.875 55.825 54.840 0.183 0.000 0.763 326 L CB -0.341 41.918 42.059 0.334 0.000 0.908 326 L HN 0.162 nan 8.230 nan 0.000 0.437 327 I N -0.462 120.278 120.570 0.282 0.000 2.226 327 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 327 I C 2.735 178.935 176.117 0.139 0.000 1.100 327 I CA 1.281 62.768 61.300 0.311 0.000 1.374 327 I CB -0.265 37.916 38.000 0.301 0.000 1.057 327 I HN 0.221 nan 8.210 nan 0.000 0.413 328 R N 0.608 121.162 120.500 0.090 0.000 2.092 328 R HA -0.170 4.169 4.340 -0.001 0.000 0.231 328 R C 2.324 178.616 176.300 -0.012 0.000 1.119 328 R CA 1.087 57.216 56.100 0.048 0.000 0.970 328 R CB -0.306 30.023 30.300 0.048 0.000 0.864 328 R HN 0.327 nan 8.270 nan 0.000 0.440 329 K N 0.510 120.857 120.400 -0.089 0.000 2.009 329 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 329 K C 1.368 177.818 176.600 -0.250 0.000 1.049 329 K CA 1.677 57.841 56.287 -0.205 0.000 0.929 329 K CB -0.133 32.086 32.500 -0.468 0.000 0.714 329 K HN 0.149 nan 8.250 nan 0.000 0.440 330 Y N 0.431 120.566 120.300 -0.275 0.000 2.529 330 Y HA 0.177 4.726 4.550 -0.002 0.000 0.290 330 Y C 0.190 175.837 175.900 -0.422 0.000 1.177 330 Y CA 0.394 58.155 58.100 -0.566 0.000 1.305 330 Y CB 0.135 37.636 38.460 -1.598 0.000 1.047 330 Y HN 0.097 nan 8.280 nan 0.000 0.522 331 R N -1.004 119.435 120.500 -0.102 0.000 3.422 331 R HA -0.192 4.147 4.340 -0.001 0.000 0.267 331 R C -0.959 175.446 176.300 0.175 0.000 1.074 331 R CA 0.042 56.175 56.100 0.054 0.000 0.718 331 R CB -2.567 27.790 30.300 0.095 0.000 1.157 331 R HN 0.104 nan 8.270 nan 0.000 0.440 332 F N -0.466 119.617 119.950 0.222 0.000 2.399 332 F HA 0.345 4.871 4.527 -0.002 0.000 0.313 332 F C 1.438 177.320 175.800 0.137 0.000 1.202 332 F CA -0.799 57.310 58.000 0.181 0.000 1.192 332 F CB 0.495 39.595 39.000 0.165 0.000 1.256 332 F HN -0.259 nan 8.300 nan 0.000 0.558 333 V N 1.458 121.570 119.914 0.330 0.000 2.667 333 V HA 0.492 4.611 4.120 -0.001 0.000 0.308 333 V C -0.677 175.507 176.094 0.150 0.000 1.048 333 V CA -0.896 61.521 62.300 0.195 0.000 0.928 333 V CB 2.003 33.912 31.823 0.144 0.000 1.004 333 V HN 0.415 nan 8.190 nan 0.000 0.444 334 V N 3.785 123.773 119.914 0.123 0.000 2.357 334 V HA 0.408 4.527 4.120 -0.001 0.000 0.284 334 V C 0.116 176.252 176.094 0.070 0.000 1.018 334 V CA -0.783 61.575 62.300 0.096 0.000 0.841 334 V CB 1.338 33.222 31.823 0.102 0.000 0.991 334 V HN 0.824 nan 8.190 nan 0.000 0.437 335 E N 2.349 122.580 120.200 0.052 0.000 2.392 335 E HA 0.094 4.443 4.350 -0.001 0.000 0.256 335 E C 1.477 178.100 176.600 0.038 0.000 1.145 335 E CA 0.409 56.832 56.400 0.039 0.000 0.929 335 E CB 0.901 30.616 29.700 0.026 0.000 0.998 335 E HN 0.783 nan 8.360 nan 0.000 0.442 336 S N 0.362 116.082 115.700 0.033 0.000 2.419 336 S HA -0.204 4.265 4.470 -0.001 0.000 0.235 336 S C 1.713 176.330 174.600 0.028 0.000 1.019 336 S CA 1.529 59.747 58.200 0.031 0.000 0.982 336 S CB -0.317 62.899 63.200 0.026 0.000 0.789 336 S HN 0.481 nan 8.310 nan 0.000 0.490 337 S N 0.518 116.233 115.700 0.025 0.000 2.515 337 S HA 0.376 4.845 4.470 -0.001 0.000 0.231 337 S C 1.715 176.330 174.600 0.025 0.000 0.987 337 S CA 0.657 58.870 58.200 0.021 0.000 0.936 337 S CB -0.733 62.476 63.200 0.015 0.000 0.766 337 S HN 1.530 nan 8.310 nan 0.000 0.528 338 G N 0.788 109.608 108.800 0.033 0.000 2.175 338 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 338 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 338 G C -0.165 174.759 174.900 0.039 0.000 0.982 338 G CA 0.173 45.297 45.100 0.041 0.000 0.641 338 G HN 0.731 nan 8.290 nan 0.000 0.527 339 E N 0.659 120.875 120.200 0.026 0.000 2.360 339 E HA 0.430 4.779 4.350 -0.001 0.000 0.269 339 E C 0.212 176.820 176.600 0.014 0.000 1.022 339 E CA -0.460 55.948 56.400 0.013 0.000 0.887 339 E CB 0.855 30.553 29.700 -0.003 0.000 0.990 339 E HN 0.133 nan 8.360 nan 0.000 0.426 340 V N 4.765 124.678 119.914 -0.002 0.000 2.461 340 V HA 0.240 4.359 4.120 -0.001 0.000 0.275 340 V C 0.404 176.426 176.094 -0.120 0.000 1.047 340 V CA -0.161 62.128 62.300 -0.019 0.000 0.955 340 V CB 0.918 32.736 31.823 -0.008 0.000 0.988 340 V HN 0.851 nan 8.190 nan 0.000 0.471 341 T N 1.779 116.277 114.554 -0.092 0.000 2.906 341 T HA 0.729 5.078 4.350 -0.001 0.000 0.295 341 T C -0.729 173.914 174.700 -0.094 0.000 1.075 341 T CA -0.786 61.238 62.100 -0.127 0.000 1.005 341 T CB 1.812 70.655 68.868 -0.043 0.000 1.136 341 T HN 0.219 nan 8.240 nan 0.000 0.498 342 V N 3.005 122.860 119.914 -0.098 0.000 2.465 342 V HA 0.432 4.551 4.120 -0.001 0.000 0.279 342 V C 0.336 176.509 176.094 0.131 0.000 1.045 342 V CA -0.902 61.454 62.300 0.093 0.000 0.938 342 V CB 1.145 32.993 31.823 0.042 0.000 0.986 342 V HN 0.968 nan 8.190 nan 0.000 0.467 343 N N 4.254 123.090 118.700 0.226 0.000 2.469 343 N HA 0.217 4.957 4.740 -0.001 0.000 0.253 343 N C 1.061 176.691 175.510 0.201 0.000 0.970 343 N CA -0.432 52.721 53.050 0.171 0.000 0.940 343 N CB 1.237 39.826 38.487 0.170 0.000 1.128 343 N HN 0.688 nan 8.380 nan 0.000 0.503 344 R N 3.796 124.379 120.500 0.139 0.000 2.103 344 R HA -0.181 4.158 4.340 -0.001 0.000 0.242 344 R C 0.797 177.214 176.300 0.195 0.000 1.142 344 R CA 1.905 58.100 56.100 0.158 0.000 0.960 344 R CB 0.045 30.389 30.300 0.073 0.000 0.858 344 R HN 0.515 nan 8.270 nan 0.000 0.439 345 N N 0.435 119.215 118.700 0.134 0.000 2.104 345 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 345 N C 1.410 176.994 175.510 0.124 0.000 1.024 345 N CA 1.583 54.699 53.050 0.110 0.000 0.853 345 N CB -0.029 38.506 38.487 0.079 0.000 1.008 345 N HN 0.297 nan 8.380 nan 0.000 0.424 346 K N -0.722 119.773 120.400 0.158 0.000 2.097 346 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 346 K C 1.779 178.490 176.600 0.185 0.000 1.050 346 K CA 0.699 57.081 56.287 0.158 0.000 0.938 346 K CB -0.237 32.373 32.500 0.184 0.000 0.718 346 K HN 0.144 nan 8.250 nan 0.000 0.442 347 F N 1.641 121.670 119.950 0.132 0.000 2.102 347 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 347 F C 1.893 177.747 175.800 0.090 0.000 1.105 347 F CA 1.169 59.251 58.000 0.137 0.000 1.239 347 F CB -0.323 38.745 39.000 0.113 0.000 0.991 347 F HN -0.294 nan 8.300 nan 0.000 0.474 348 V N 0.659 120.614 119.914 0.068 0.000 2.392 348 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 348 V C 2.419 178.470 176.094 -0.070 0.000 1.059 348 V CA 2.305 64.589 62.300 -0.027 0.000 1.051 348 V CB -0.819 31.050 31.823 0.075 0.000 0.658 348 V HN 0.488 nan 8.190 nan 0.000 0.455 349 E N -0.131 120.050 120.200 -0.032 0.000 2.047 349 E HA -0.246 4.103 4.350 -0.001 0.000 0.191 349 E C 2.201 178.753 176.600 -0.080 0.000 0.987 349 E CA 1.454 57.833 56.400 -0.035 0.000 0.799 349 E CB -0.123 29.576 29.700 -0.002 0.000 0.752 349 E HN 0.440 nan 8.360 nan 0.000 0.449 350 L N 0.357 121.515 121.223 -0.107 0.000 1.994 350 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 350 L C 2.251 178.983 176.870 -0.231 0.000 1.071 350 L CA 1.912 56.664 54.840 -0.146 0.000 0.745 350 L CB -1.010 40.988 42.059 -0.102 0.000 0.892 350 L HN 0.256 nan 8.230 nan 0.000 0.431 351 Y N 0.530 120.520 120.300 -0.518 0.000 2.165 351 Y HA -0.323 4.226 4.550 -0.002 0.000 0.286 351 Y C 2.705 178.417 175.900 -0.312 0.000 1.155 351 Y CA 2.353 60.136 58.100 -0.527 0.000 1.164 351 Y CB -0.440 37.553 38.460 -0.779 0.000 0.978 351 Y HN 0.478 nan 8.280 nan 0.000 0.513 352 N N 0.221 118.854 118.700 -0.112 0.000 2.166 352 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 352 N C 1.622 177.045 175.510 -0.144 0.000 1.019 352 N CA 1.610 54.600 53.050 -0.099 0.000 0.856 352 N CB -0.120 38.342 38.487 -0.042 0.000 0.993 352 N HN 0.574 nan 8.380 nan 0.000 0.426 353 E N 0.582 120.704 120.200 -0.129 0.000 2.051 353 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 353 E C 2.179 178.794 176.600 0.026 0.000 0.991 353 E CA 0.966 57.312 56.400 -0.090 0.000 0.799 353 E CB -0.070 29.614 29.700 -0.026 0.000 0.748 353 E HN 0.390 nan 8.360 nan 0.000 0.449 354 L N 0.451 121.637 121.223 -0.062 0.000 2.191 354 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 354 L C 2.496 179.302 176.870 -0.107 0.000 1.103 354 L CA 1.457 56.266 54.840 -0.052 0.000 0.769 354 L CB -0.451 41.455 42.059 -0.256 0.000 0.908 354 L HN 0.309 nan 8.230 nan 0.000 0.438 355 T N -5.923 108.425 114.554 -0.343 0.000 2.985 355 T HA 0.104 4.453 4.350 -0.001 0.000 0.254 355 T C 1.469 176.095 174.700 -0.122 0.000 1.021 355 T CA -0.160 61.686 62.100 -0.424 0.000 0.957 355 T CB 0.514 68.760 68.868 -1.038 0.000 1.047 355 T HN 0.263 nan 8.240 nan 0.000 0.511 356 Q N -0.558 119.183 119.800 -0.100 0.000 2.171 356 Q HA 0.465 4.805 4.340 -0.001 0.000 0.250 356 Q C 1.446 177.386 176.000 -0.100 0.000 0.791 356 Q CA 0.036 55.807 55.803 -0.054 0.000 0.950 356 Q CB 0.825 29.544 28.738 -0.031 0.000 1.151 356 Q HN 0.452 nan 8.270 nan 0.000 0.480 357 I N -0.603 119.879 120.570 -0.146 0.000 2.947 357 I HA 0.035 4.205 4.170 -0.001 0.000 0.263 357 I C 0.110 176.044 176.117 -0.305 0.000 1.130 357 I CA 0.413 61.561 61.300 -0.253 0.000 1.448 357 I CB 0.435 38.216 38.000 -0.365 0.000 1.222 357 I HN -0.019 nan 8.210 nan 0.000 0.453 358 F N 3.130 123.029 119.950 -0.085 0.000 2.652 358 F HA 0.170 4.696 4.527 -0.001 0.000 0.352 358 F C 0.761 176.384 175.800 -0.294 0.000 1.259 358 F CA -0.238 57.737 58.000 -0.040 0.000 1.249 358 F CB -0.438 38.598 39.000 0.060 0.000 1.628 358 F HN -0.021 nan 8.300 nan 0.000 0.654 359 T N -3.073 111.129 114.554 -0.586 0.000 2.906 359 T HA 0.270 4.619 4.350 -0.001 0.000 0.295 359 T C 0.895 174.975 174.700 -1.034 0.000 1.061 359 T CA -0.825 60.923 62.100 -0.587 0.000 1.000 359 T CB 1.973 70.658 68.868 -0.304 0.000 1.103 359 T HN 0.416 nan 8.240 nan 0.000 0.486 360 E N 0.560 120.416 120.200 -0.572 0.000 2.085 360 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 360 E C 1.377 177.739 176.600 -0.397 0.000 0.994 360 E CA 1.279 57.487 56.400 -0.319 0.000 0.801 360 E CB -0.204 29.495 29.700 -0.001 0.000 0.743 360 E HN 0.690 nan 8.360 nan 0.000 0.453 361 F N 1.848 121.350 119.950 -0.747 0.000 2.126 361 F HA -0.237 4.290 4.527 -0.001 0.000 0.299 361 F C 2.142 177.732 175.800 -0.351 0.000 1.096 361 F CA 2.025 59.643 58.000 -0.637 0.000 1.255 361 F CB -0.356 38.236 39.000 -0.681 0.000 0.997 361 F HN 0.078 nan 8.300 nan 0.000 0.479 362 N N -0.715 117.826 118.700 -0.264 0.000 2.142 362 N HA -0.206 4.533 4.740 -0.001 0.000 0.186 362 N C 1.834 177.286 175.510 -0.097 0.000 1.023 362 N CA 1.680 54.602 53.050 -0.213 0.000 0.852 362 N CB -0.552 37.811 38.487 -0.207 0.000 0.998 362 N HN 0.273 nan 8.380 nan 0.000 0.424 363 Y N 0.858 121.137 120.300 -0.035 0.000 2.165 363 Y HA 0.016 4.565 4.550 -0.002 0.000 0.286 363 Y C 2.467 178.417 175.900 0.082 0.000 1.155 363 Y CA 0.612 58.773 58.100 0.102 0.000 1.164 363 Y CB -1.308 37.168 38.460 0.027 0.000 0.978 363 Y HN 0.082 nan 8.280 nan 0.000 0.513 364 A N 0.369 123.210 122.820 0.035 0.000 1.917 364 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 364 A C 2.276 179.810 177.584 -0.084 0.000 1.182 364 A CA 2.144 54.136 52.037 -0.073 0.000 0.633 364 A CB -0.582 18.269 19.000 -0.248 0.000 0.819 364 A HN 0.461 nan 8.150 nan 0.000 0.448 365 K N -0.658 119.646 120.400 -0.161 0.000 2.031 365 K HA 0.046 4.365 4.320 -0.001 0.000 0.205 365 K C 1.852 178.432 176.600 -0.033 0.000 1.049 365 K CA 1.379 57.587 56.287 -0.131 0.000 0.939 365 K CB -0.321 32.062 32.500 -0.196 0.000 0.717 365 K HN 0.517 nan 8.250 nan 0.000 0.438 366 I N 0.011 120.585 120.570 0.007 0.000 2.226 366 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 366 I C 1.528 177.570 176.117 -0.124 0.000 1.100 366 I CA 1.451 62.720 61.300 -0.051 0.000 1.374 366 I CB -0.147 37.827 38.000 -0.044 0.000 1.057 366 I HN 0.146 nan 8.210 nan 0.000 0.413 367 Y N 0.245 120.544 120.300 -0.003 0.000 2.490 367 Y HA 0.053 4.602 4.550 -0.001 0.000 0.281 367 Y C 0.841 176.753 175.900 0.020 0.000 1.174 367 Y CA -0.060 58.038 58.100 -0.003 0.000 1.295 367 Y CB -0.420 38.036 38.460 -0.007 0.000 1.062 367 Y HN 0.240 nan 8.280 nan 0.000 0.522 368 N N 0.599 119.378 118.700 0.132 0.000 2.688 368 N HA -0.171 4.569 4.740 -0.001 0.000 0.258 368 N C -1.174 174.497 175.510 0.268 0.000 1.016 368 N CA 0.810 53.962 53.050 0.170 0.000 0.747 368 N CB -1.037 37.538 38.487 0.146 0.000 0.895 368 N HN 0.190 nan 8.380 nan 0.000 0.543 369 V N -1.954 118.017 119.914 0.095 0.000 3.001 369 V HA 0.776 4.895 4.120 -0.001 0.000 0.314 369 V C 0.373 176.184 176.094 -0.472 0.000 1.099 369 V CA -1.092 61.206 62.300 -0.004 0.000 0.989 369 V CB 1.901 33.771 31.823 0.078 0.000 1.040 369 V HN 0.305 nan 8.190 nan 0.000 0.434 370 Q N 2.445 121.814 119.800 -0.718 0.000 2.340 370 Q HA 0.547 4.886 4.340 -0.001 0.000 0.249 370 Q C -0.551 175.288 176.000 -0.269 0.000 0.957 370 Q CA 0.763 56.060 55.803 -0.842 0.000 0.882 370 Q CB 1.039 29.228 28.738 -0.915 0.000 1.235 370 Q HN 1.044 nan 8.270 nan 0.000 0.439 371 N N -0.134 118.425 118.700 -0.235 0.000 2.823 371 N HA 0.301 5.040 4.740 -0.001 0.000 0.251 371 N C -1.828 173.369 175.510 -0.520 0.000 1.392 371 N CA -0.803 52.105 53.050 -0.235 0.000 0.864 371 N CB 1.004 39.392 38.487 -0.165 0.000 1.481 371 N HN 0.671 nan 8.380 nan 0.000 0.508 372 R N 0.852 120.798 120.500 -0.923 0.000 2.640 372 R HA 0.115 4.454 4.340 -0.001 0.000 0.270 372 R C 0.697 176.948 176.300 -0.083 0.000 1.024 372 R CA -0.164 55.494 56.100 -0.737 0.000 1.085 372 R CB 0.665 30.619 30.300 -0.577 0.000 0.963 372 R HN 0.654 nan 8.270 nan 0.000 0.426 373 K N 2.292 122.695 120.400 0.004 0.000 2.155 373 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 373 K C 0.601 177.383 176.600 0.303 0.000 1.052 373 K CA 1.075 57.474 56.287 0.187 0.000 0.948 373 K CB -0.004 32.569 32.500 0.122 0.000 0.728 373 K HN 0.728 nan 8.250 nan 0.000 0.448 374 I N -4.270 116.306 120.570 0.010 0.000 2.969 374 I HA 0.186 4.355 4.170 -0.001 0.000 0.307 374 I C 0.461 176.092 176.117 -0.809 0.000 1.149 374 I CA -1.108 59.990 61.300 -0.336 0.000 1.008 374 I CB 1.049 38.939 38.000 -0.184 0.000 1.232 374 I HN -0.152 nan 8.210 nan 0.000 0.435 375 Y N 3.169 122.587 120.300 -1.470 0.000 2.207 375 Y HA 0.046 4.595 4.550 -0.001 0.000 0.287 375 Y C 1.381 177.009 175.900 -0.452 0.000 1.156 375 Y CA 1.671 59.161 58.100 -1.017 0.000 1.182 375 Y CB 0.140 38.179 38.460 -0.702 0.000 0.979 375 Y HN 0.509 nan 8.280 nan 0.000 0.521 376 L N 0.402 121.391 121.223 -0.390 0.000 2.688 376 L HA 0.133 4.472 4.340 -0.001 0.000 0.234 376 L C 0.694 177.402 176.870 -0.269 0.000 1.192 376 L CA -0.264 54.374 54.840 -0.338 0.000 0.984 376 L CB -0.598 41.343 42.059 -0.196 0.000 1.232 376 L HN -0.028 nan 8.230 nan 0.000 0.465 377 S N 0.785 116.327 115.700 -0.263 0.000 2.558 377 S HA 0.036 4.505 4.470 -0.001 0.000 0.288 377 S C 0.507 175.020 174.600 -0.146 0.000 1.318 377 S CA -0.373 57.737 58.200 -0.149 0.000 1.056 377 S CB 0.169 63.307 63.200 -0.103 0.000 0.853 377 S HN 0.332 nan 8.310 nan 0.000 0.505 378 N N 1.673 120.298 118.700 -0.125 0.000 2.454 378 N HA 0.151 4.890 4.740 -0.001 0.000 0.254 378 N C -0.005 175.337 175.510 -0.280 0.000 1.228 378 N CA -0.118 52.806 53.050 -0.210 0.000 0.900 378 N CB 0.444 38.795 38.487 -0.226 0.000 1.089 378 N HN 0.436 nan 8.380 nan 0.000 0.449 379 V N -0.401 119.310 119.914 -0.340 0.000 2.881 379 V HA 0.652 4.771 4.120 -0.001 0.000 0.316 379 V C -0.711 175.051 176.094 -0.554 0.000 1.070 379 V CA -0.645 61.473 62.300 -0.303 0.000 0.976 379 V CB 1.155 32.912 31.823 -0.111 0.000 1.038 379 V HN 0.511 nan 8.190 nan 0.000 0.446 380 Y N 0.023 120.304 120.300 -0.031 0.000 3.114 380 Y HA 0.591 5.140 4.550 -0.001 0.000 0.325 380 Y C 1.174 177.015 175.900 -0.098 0.000 1.397 380 Y CA -0.744 57.309 58.100 -0.079 0.000 1.008 380 Y CB 0.348 38.761 38.460 -0.079 0.000 1.338 380 Y HN 0.639 nan 8.280 nan 0.000 0.730 381 T N 3.965 118.574 114.554 0.091 0.000 2.870 381 T HA 0.204 4.553 4.350 -0.001 0.000 0.300 381 T C -2.556 172.159 174.700 0.025 0.000 0.989 381 T CA -1.003 61.105 62.100 0.013 0.000 1.139 381 T CB 0.386 69.258 68.868 0.007 0.000 0.920 381 T HN 0.099 nan 8.240 nan 0.000 0.537 382 P HA 0.240 nan 4.420 nan 0.000 0.269 382 P C -0.601 176.680 177.300 -0.032 0.000 1.215 382 P CA -0.453 62.656 63.100 0.015 0.000 0.780 382 P CB 0.490 32.212 31.700 0.037 0.000 0.898 383 V N -1.143 118.730 119.914 -0.068 0.000 3.074 383 V HA 0.910 5.029 4.120 -0.001 0.000 0.314 383 V C -0.371 175.611 176.094 -0.187 0.000 1.117 383 V CA -0.495 61.731 62.300 -0.125 0.000 1.014 383 V CB 1.918 33.659 31.823 -0.137 0.000 1.057 383 V HN 0.574 nan 8.190 nan 0.000 0.438 384 T N 0.046 114.463 114.554 -0.228 0.000 2.778 384 T HA 0.939 5.288 4.350 -0.001 0.000 0.293 384 T C -0.781 173.814 174.700 -0.175 0.000 1.144 384 T CA 0.161 62.092 62.100 -0.283 0.000 1.010 384 T CB 1.747 70.303 68.868 -0.520 0.000 1.325 384 T HN 2.243 nan 8.240 nan 0.000 0.515 385 A N 1.375 124.123 122.820 -0.121 0.000 2.566 385 A HA 0.629 4.948 4.320 -0.001 0.000 0.290 385 A C -1.572 176.008 177.584 -0.007 0.000 1.071 385 A CA -0.832 51.194 52.037 -0.019 0.000 0.658 385 A CB 0.890 19.959 19.000 0.115 0.000 1.285 385 A HN 0.687 nan 8.150 nan 0.000 0.427 386 N N 2.286 121.004 118.700 0.030 0.000 2.807 386 N HA 0.173 4.912 4.740 -0.001 0.000 0.259 386 N C 1.219 176.752 175.510 0.038 0.000 1.149 386 N CA 0.067 53.130 53.050 0.021 0.000 1.042 386 N CB 0.212 38.717 38.487 0.030 0.000 1.367 386 N HN 0.707 nan 8.380 nan 0.000 0.516 387 I N -2.250 118.303 120.570 -0.029 0.000 2.916 387 I HA -0.099 4.070 4.170 -0.001 0.000 0.267 387 I C 1.077 177.192 176.117 -0.003 0.000 1.263 387 I CA 0.896 62.131 61.300 -0.109 0.000 1.471 387 I CB -0.052 37.663 38.000 -0.474 0.000 1.089 387 I HN 0.195 nan 8.210 nan 0.000 0.468 388 L N 0.724 121.951 121.223 0.007 0.000 2.492 388 L HA 0.092 4.432 4.340 -0.001 0.000 0.223 388 L C 0.656 177.551 176.870 0.042 0.000 1.132 388 L CA 0.324 55.179 54.840 0.025 0.000 0.850 388 L CB -0.444 41.623 42.059 0.014 0.000 0.966 388 L HN 0.259 nan 8.230 nan 0.000 0.454 389 D N 0.533 120.965 120.400 0.053 0.000 2.365 389 D HA -0.018 4.621 4.640 -0.001 0.000 0.237 389 D C 0.570 176.910 176.300 0.066 0.000 1.190 389 D CA -0.069 53.963 54.000 0.054 0.000 0.867 389 D CB 0.962 41.796 40.800 0.057 0.000 1.050 389 D HN 0.004 nan 8.370 nan 0.000 0.491 390 D N 2.826 123.252 120.400 0.044 0.000 2.384 390 D HA -0.120 4.519 4.640 -0.001 0.000 0.222 390 D C 0.838 177.157 176.300 0.031 0.000 0.976 390 D CA 0.508 54.526 54.000 0.029 0.000 0.915 390 D CB 0.316 41.121 40.800 0.009 0.000 0.896 390 D HN 0.455 nan 8.370 nan 0.000 0.523 391 N N -0.285 118.442 118.700 0.045 0.000 2.412 391 N HA -0.024 4.716 4.740 -0.001 0.000 0.184 391 N C 1.528 177.087 175.510 0.081 0.000 1.101 391 N CA 0.152 53.230 53.050 0.048 0.000 0.881 391 N CB 1.074 39.585 38.487 0.040 0.000 0.969 391 N HN 0.126 nan 8.380 nan 0.000 0.459 392 V N -1.193 118.791 119.914 0.117 0.000 3.151 392 V HA 0.157 4.276 4.120 -0.001 0.000 0.241 392 V C -0.480 175.786 176.094 0.288 0.000 1.173 392 V CA 0.317 62.742 62.300 0.208 0.000 1.154 392 V CB 0.384 32.334 31.823 0.212 0.000 0.898 392 V HN 0.146 nan 8.190 nan 0.000 0.473 393 Y N 1.825 122.111 120.300 -0.024 0.000 2.358 393 Y HA 0.522 5.071 4.550 -0.001 0.000 0.324 393 Y C -1.515 174.298 175.900 -0.146 0.000 1.123 393 Y CA -1.523 56.450 58.100 -0.213 0.000 1.067 393 Y CB 1.270 39.453 38.460 -0.462 0.000 1.230 393 Y HN 0.420 nan 8.280 nan 0.000 0.429 394 D N 3.419 123.569 120.400 -0.416 0.000 2.450 394 D HA 0.337 4.976 4.640 -0.001 0.000 0.238 394 D C 0.690 176.760 176.300 -0.384 0.000 1.020 394 D CA -0.646 53.194 54.000 -0.267 0.000 1.010 394 D CB 1.164 41.879 40.800 -0.142 0.000 1.342 394 D HN 0.469 nan 8.370 nan 0.000 0.530 395 I N -0.764 119.693 120.570 -0.188 0.000 2.226 395 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 395 I C 2.192 178.227 176.117 -0.136 0.000 1.100 395 I CA 1.358 62.575 61.300 -0.139 0.000 1.374 395 I CB -0.185 37.781 38.000 -0.056 0.000 1.057 395 I HN 0.433 nan 8.210 nan 0.000 0.413 396 Q N 1.439 121.166 119.800 -0.122 0.000 2.049 396 Q HA -0.121 4.218 4.340 -0.001 0.000 0.198 396 Q C 1.270 177.212 176.000 -0.097 0.000 0.971 396 Q CA 1.906 57.657 55.803 -0.088 0.000 0.833 396 Q CB -0.005 28.692 28.738 -0.069 0.000 0.896 396 Q HN 0.527 nan 8.270 nan 0.000 0.434 397 N N -1.029 117.583 118.700 -0.147 0.000 2.171 397 N HA 0.344 5.083 4.740 -0.001 0.000 0.212 397 N C 0.254 175.636 175.510 -0.213 0.000 1.184 397 N CA 0.242 53.220 53.050 -0.119 0.000 0.888 397 N CB 1.347 39.795 38.487 -0.066 0.000 1.038 397 N HN 0.357 nan 8.380 nan 0.000 0.517 398 G N 1.687 110.171 108.800 -0.526 0.000 2.591 398 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.298 398 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.298 398 G C 0.447 174.973 174.900 -0.625 0.000 1.195 398 G CA 0.488 44.952 45.100 -1.060 0.000 0.989 398 G HN 0.200 nan 8.290 nan 0.000 0.551 399 F N 2.041 121.987 119.950 -0.006 0.000 2.512 399 F HA 0.222 4.749 4.527 -0.001 0.000 0.296 399 F C 1.912 177.753 175.800 0.068 0.000 1.110 399 F CA 0.847 58.924 58.000 0.128 0.000 1.446 399 F CB -0.013 39.114 39.000 0.212 0.000 1.092 399 F HN 0.140 nan 8.300 nan 0.000 0.554 400 N N 1.908 120.738 118.700 0.218 0.000 3.254 400 N HA 0.126 4.865 4.740 -0.001 0.000 0.308 400 N C -0.286 175.258 175.510 0.057 0.000 1.281 400 N CA 0.224 53.362 53.050 0.146 0.000 1.212 400 N CB -0.310 38.274 38.487 0.162 0.000 1.478 400 N HN 0.206 nan 8.380 nan 0.000 0.548 401 I N 1.176 121.778 120.570 0.054 0.000 2.452 401 I HA 0.097 4.266 4.170 -0.001 0.000 0.287 401 I C -1.174 174.950 176.117 0.010 0.000 1.079 401 I CA -1.751 59.558 61.300 0.015 0.000 1.387 401 I CB 1.118 39.130 38.000 0.020 0.000 1.404 401 I HN -0.078 nan 8.210 nan 0.000 0.522 402 P HA -0.201 nan 4.420 nan 0.000 0.215 402 P C 1.566 178.862 177.300 -0.007 0.000 1.153 402 P CA 1.204 64.297 63.100 -0.012 0.000 0.853 402 P CB 0.140 31.828 31.700 -0.020 0.000 0.788 403 K N -0.177 120.220 120.400 -0.005 0.000 2.103 403 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 403 K C 1.458 178.060 176.600 0.004 0.000 1.048 403 K CA 1.697 57.982 56.287 -0.002 0.000 0.930 403 K CB -0.339 32.160 32.500 -0.002 0.000 0.716 403 K HN 0.015 nan 8.250 nan 0.000 0.444 404 S N 1.120 116.828 115.700 0.012 0.000 2.593 404 S HA 0.072 4.541 4.470 -0.001 0.000 0.217 404 S C -0.133 174.475 174.600 0.014 0.000 0.966 404 S CA 0.022 58.233 58.200 0.019 0.000 0.914 404 S CB -0.075 63.147 63.200 0.037 0.000 0.776 404 S HN 0.385 nan 8.310 nan 0.000 0.523 405 N N 0.712 119.416 118.700 0.006 0.000 2.754 405 N HA -0.144 4.596 4.740 -0.001 0.000 0.248 405 N C -0.284 175.229 175.510 0.005 0.000 1.093 405 N CA 0.498 53.547 53.050 -0.001 0.000 0.699 405 N CB -1.539 36.946 38.487 -0.005 0.000 1.016 405 N HN 0.420 nan 8.380 nan 0.000 0.552 406 L N 0.310 121.545 121.223 0.019 0.000 3.066 406 L HA 0.147 4.486 4.340 -0.001 0.000 0.265 406 L C 1.523 178.414 176.870 0.036 0.000 1.232 406 L CA -0.157 54.706 54.840 0.039 0.000 1.031 406 L CB 0.120 42.222 42.059 0.071 0.000 1.379 406 L HN 0.177 nan 8.230 nan 0.000 0.563 407 N N -0.550 118.148 118.700 -0.002 0.000 2.280 407 N HA 0.014 4.753 4.740 -0.001 0.000 0.192 407 N C 0.225 175.673 175.510 -0.102 0.000 1.109 407 N CA 0.046 53.075 53.050 -0.036 0.000 0.855 407 N CB 0.486 38.951 38.487 -0.037 0.000 0.974 407 N HN 0.054 nan 8.380 nan 0.000 0.482 408 V N 2.019 121.881 119.914 -0.086 0.000 2.407 408 V HA 0.243 4.362 4.120 -0.001 0.000 0.278 408 V C 1.093 177.099 176.094 -0.146 0.000 1.037 408 V CA -0.798 61.426 62.300 -0.126 0.000 0.900 408 V CB 1.061 32.842 31.823 -0.072 0.000 0.983 408 V HN 0.192 nan 8.190 nan 0.000 0.459 409 L N 6.384 127.433 121.223 -0.289 0.000 3.742 409 L HA -0.239 4.100 4.340 -0.001 0.000 0.431 409 L C 0.311 177.146 176.870 -0.059 0.000 1.220 409 L CA 0.126 54.815 54.840 -0.251 0.000 0.863 409 L CB -1.615 40.449 42.059 0.008 0.000 1.751 409 L HN 0.852 nan 8.230 nan 0.000 0.922 410 F N -3.502 116.502 119.950 0.091 0.000 3.100 410 F HA -0.345 4.181 4.527 -0.001 0.000 0.283 410 F C 1.654 177.598 175.800 0.240 0.000 0.900 410 F CA 1.207 59.284 58.000 0.129 0.000 1.010 410 F CB -2.107 36.910 39.000 0.029 0.000 1.029 410 F HN 0.297 nan 8.300 nan 0.000 0.637 411 M N -0.231 119.513 119.600 0.241 0.000 2.267 411 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 411 M C 2.443 178.835 176.300 0.153 0.000 1.063 411 M CA 1.856 57.265 55.300 0.182 0.000 1.090 411 M CB -0.525 32.121 32.600 0.077 0.000 1.392 411 M HN 0.514 nan 8.290 nan 0.000 0.422 412 G N -0.485 108.428 108.800 0.189 0.000 2.448 412 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 412 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 412 G C 1.343 176.317 174.900 0.124 0.000 1.127 412 G CA 0.449 45.660 45.100 0.186 0.000 0.766 412 G HN 0.506 nan 8.290 nan 0.000 0.552 413 Q N -0.421 119.521 119.800 0.237 0.000 2.356 413 Q HA 0.095 4.434 4.340 -0.001 0.000 0.205 413 Q C 0.387 176.487 176.000 0.168 0.000 0.901 413 Q CA -0.441 55.484 55.803 0.203 0.000 0.938 413 Q CB 0.322 29.294 28.738 0.391 0.000 1.081 413 Q HN 0.247 nan 8.270 nan 0.000 0.517 414 N N 1.086 119.829 118.700 0.071 0.000 2.401 414 N HA 0.007 4.746 4.740 -0.001 0.000 0.255 414 N C 0.590 175.925 175.510 -0.293 0.000 1.110 414 N CA 0.020 52.868 53.050 -0.336 0.000 0.949 414 N CB 0.990 39.315 38.487 -0.270 0.000 1.110 414 N HN 0.087 nan 8.380 nan 0.000 0.490 415 L N 3.076 124.087 121.223 -0.354 0.000 2.129 415 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 415 L C 2.335 179.071 176.870 -0.222 0.000 1.087 415 L CA 1.608 56.286 54.840 -0.269 0.000 0.757 415 L CB -0.824 41.070 42.059 -0.274 0.000 0.896 415 L HN 0.697 nan 8.230 nan 0.000 0.434 416 S N -2.006 113.547 115.700 -0.245 0.000 2.562 416 S HA 0.027 4.496 4.470 -0.001 0.000 0.221 416 S C 1.785 176.301 174.600 -0.140 0.000 0.975 416 S CA 0.047 58.138 58.200 -0.182 0.000 0.918 416 S CB 0.007 63.093 63.200 -0.190 0.000 0.772 416 S HN 0.310 nan 8.310 nan 0.000 0.531 417 R N 0.852 121.269 120.500 -0.139 0.000 2.373 417 R HA 0.349 4.688 4.340 -0.001 0.000 0.221 417 R C -0.257 176.003 176.300 -0.067 0.000 0.893 417 R CA 0.043 56.090 56.100 -0.088 0.000 1.049 417 R CB -0.527 29.733 30.300 -0.067 0.000 1.119 417 R HN 0.357 nan 8.270 nan 0.000 0.535 418 N N 2.342 120.990 118.700 -0.087 0.000 2.564 418 N HA 0.174 4.913 4.740 -0.001 0.000 0.248 418 N C -1.888 173.571 175.510 -0.084 0.000 0.986 418 N CA -1.991 51.016 53.050 -0.071 0.000 0.921 418 N CB 1.786 40.223 38.487 -0.084 0.000 1.136 418 N HN -0.141 nan 8.380 nan 0.000 0.509 419 P HA -0.072 nan 4.420 nan 0.000 0.225 419 P C 0.801 178.072 177.300 -0.049 0.000 1.148 419 P CA 0.547 63.616 63.100 -0.053 0.000 0.779 419 P CB 0.359 32.039 31.700 -0.034 0.000 0.780 420 A N -0.115 122.682 122.820 -0.037 0.000 2.067 420 A HA -0.013 4.306 4.320 -0.001 0.000 0.219 420 A C 1.438 178.982 177.584 -0.067 0.000 1.158 420 A CA 0.516 52.543 52.037 -0.017 0.000 0.661 420 A CB -0.980 18.049 19.000 0.048 0.000 0.801 420 A HN 0.198 nan 8.150 nan 0.000 0.452 421 L N 1.116 122.257 121.223 -0.136 0.000 2.290 421 L HA 0.392 4.731 4.340 -0.001 0.000 0.284 421 L C 0.363 177.151 176.870 -0.137 0.000 1.078 421 L CA -0.448 54.277 54.840 -0.192 0.000 0.815 421 L CB 0.790 42.683 42.059 -0.278 0.000 1.162 421 L HN 0.472 nan 8.230 nan 0.000 0.435 422 R N 2.260 122.685 120.500 -0.125 0.000 2.686 422 R HA 0.545 4.884 4.340 -0.001 0.000 0.286 422 R C -1.081 175.160 176.300 -0.098 0.000 0.969 422 R CA -1.085 54.957 56.100 -0.096 0.000 0.898 422 R CB 1.704 31.960 30.300 -0.072 0.000 1.183 422 R HN 0.341 nan 8.270 nan 0.000 0.456 423 K N 1.719 122.078 120.400 -0.070 0.000 2.414 423 K HA 0.074 4.393 4.320 -0.001 0.000 0.272 423 K C 0.666 177.248 176.600 -0.031 0.000 0.993 423 K CA -0.287 55.972 56.287 -0.047 0.000 0.964 423 K CB 0.804 33.294 32.500 -0.017 0.000 0.925 423 K HN 0.533 nan 8.250 nan 0.000 0.487 424 V N 0.021 119.923 119.914 -0.019 0.000 3.185 424 V HA 0.050 4.169 4.120 -0.001 0.000 0.305 424 V C 0.531 176.725 176.094 0.166 0.000 1.090 424 V CA -1.009 61.301 62.300 0.017 0.000 1.107 424 V CB 0.682 32.474 31.823 -0.052 0.000 1.061 424 V HN 0.708 nan 8.190 nan 0.000 0.480 425 N N 4.043 122.907 118.700 0.273 0.000 2.374 425 N HA 0.065 4.804 4.740 -0.001 0.000 0.269 425 N C -1.118 174.545 175.510 0.255 0.000 1.310 425 N CA -1.136 52.063 53.050 0.247 0.000 0.877 425 N CB 1.029 39.668 38.487 0.254 0.000 1.096 425 N HN 0.646 nan 8.380 nan 0.000 0.484 426 P HA -0.096 nan 4.420 nan 0.000 0.222 426 P C 0.644 178.017 177.300 0.121 0.000 1.147 426 P CA 0.867 64.066 63.100 0.165 0.000 0.790 426 P CB 0.534 32.310 31.700 0.127 0.000 0.780 427 E N 0.143 120.392 120.200 0.081 0.000 2.265 427 E HA -0.093 4.256 4.350 -0.001 0.000 0.196 427 E C 1.359 177.951 176.600 -0.013 0.000 0.996 427 E CA 0.873 57.292 56.400 0.032 0.000 0.832 427 E CB -0.465 29.251 29.700 0.027 0.000 0.756 427 E HN 0.227 nan 8.360 nan 0.000 0.491 428 N N -0.702 117.962 118.700 -0.060 0.000 2.236 428 N HA 0.038 4.777 4.740 -0.001 0.000 0.196 428 N C -0.186 175.207 175.510 -0.194 0.000 1.114 428 N CA 0.136 53.031 53.050 -0.258 0.000 0.859 428 N CB 0.321 38.381 38.487 -0.712 0.000 0.982 428 N HN 0.140 nan 8.380 nan 0.000 0.493 429 M N 0.901 120.532 119.600 0.051 0.000 2.255 429 M HA 0.298 4.778 4.480 -0.001 0.000 0.336 429 M C 0.053 176.451 176.300 0.162 0.000 1.135 429 M CA -0.443 54.994 55.300 0.229 0.000 1.145 429 M CB 1.195 34.047 32.600 0.420 0.000 1.473 429 M HN -0.025 nan 8.290 nan 0.000 0.462 430 L N 0.000 121.368 121.223 0.241 0.000 2.949 430 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 430 L CA 0.000 54.882 54.840 0.070 0.000 0.813 430 L CB 0.000 42.152 42.059 0.155 0.000 0.961 430 L HN 0.000 nan 8.230 nan 0.000 0.502