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 3cps_1_A DATA FIRST_RESID 18 DATA SEQUENCE GTLGINGFGR IGRLVLRACM ERNDITVVAI NDPFMDVEYM AYLLKYDSVH DATA SEQUENCE GNFNGTVEVS GXDLCINGKV VKVFQAKDPA EIPWGASGAQ IVCESTGVFT DATA SEQUENCE TEEKASLHLK GGAKKVIISA PPKDNVPMYV MGVNNTEYDP SKFNVISNAS DATA SEQUENCE CTTNCLAPLA KIINDKFGIV EGLMTTVHSL TANQLTVDGP SKGXXDWRAG DATA SEQUENCE RCAGNNIIPA STGAAKAVGK VIPALNGKLT GMAIRVPTPD VSVVDLTCKL DATA SEQUENCE AKPASIEEIY QAVKEASNGP MKGIMGYTSD DVVSTDFIGC KYSSIFDKNA DATA SEQUENCE CIALNDSFVK LISWYDNESG YSNRLVDLAV YVASRGL 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 18 G C 0.000 174.891 174.900 -0.015 0.000 0.946 18 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 19 T N -0.728 113.815 114.554 -0.018 0.000 2.908 19 T HA 0.829 5.179 4.350 -0.000 0.000 0.290 19 T C -0.880 173.798 174.700 -0.037 0.000 1.034 19 T CA -0.945 61.148 62.100 -0.011 0.000 1.010 19 T CB 2.402 71.276 68.868 0.010 0.000 1.068 19 T HN 0.903 nan 8.240 nan 0.000 0.481 20 L N 1.274 122.478 121.223 -0.032 0.000 2.386 20 L HA 0.825 5.165 4.340 -0.000 0.000 0.271 20 L C -0.024 176.803 176.870 -0.071 0.000 0.993 20 L CA -0.187 54.608 54.840 -0.075 0.000 0.819 20 L CB 1.935 43.962 42.059 -0.054 0.000 1.294 20 L HN 1.105 nan 8.230 nan 0.000 0.414 21 G N 4.912 113.573 108.800 -0.232 0.000 2.415 21 G HA2 0.637 4.597 3.960 -0.000 0.000 0.327 21 G HA3 0.637 4.597 3.960 -0.000 0.000 0.327 21 G C -1.115 173.589 174.900 -0.326 0.000 1.182 21 G CA -0.445 44.478 45.100 -0.294 0.000 0.924 21 G HN 0.548 nan 8.290 nan 0.000 0.470 22 I N 1.884 122.471 120.570 0.029 0.000 2.330 22 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 22 I C -0.412 175.887 176.117 0.304 0.000 1.001 22 I CA -0.840 60.526 61.300 0.110 0.000 1.193 22 I CB 1.840 39.962 38.000 0.204 0.000 1.345 22 I HN 0.285 nan 8.210 nan 0.000 0.461 23 N N 4.961 123.812 118.700 0.251 0.000 2.457 23 N HA 0.583 5.323 4.740 -0.000 0.000 0.250 23 N C -0.204 175.518 175.510 0.353 0.000 0.982 23 N CA 0.197 53.500 53.050 0.422 0.000 0.941 23 N CB 1.215 40.020 38.487 0.530 0.000 1.120 23 N HN 0.846 nan 8.380 nan 0.000 0.505 24 G N 3.040 112.053 108.800 0.354 0.000 3.055 24 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.654 24 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.654 24 G C -0.759 174.342 174.900 0.335 0.000 1.134 24 G CA -0.757 44.532 45.100 0.315 0.000 1.049 24 G HN 0.500 nan 8.290 nan 0.000 0.458 25 F N 3.889 123.914 119.950 0.125 0.000 2.899 25 F HA 0.549 5.075 4.527 -0.000 0.000 0.308 25 F C 1.126 176.962 175.800 0.060 0.000 1.221 25 F CA -0.170 57.880 58.000 0.083 0.000 1.265 25 F CB -0.074 38.967 39.000 0.067 0.000 1.253 25 F HN 0.617 nan 8.300 nan 0.000 0.534 26 G N 1.026 109.832 108.800 0.009 0.000 2.630 26 G HA2 0.142 4.102 3.960 -0.000 0.000 0.223 26 G HA3 0.142 4.102 3.960 -0.000 0.000 0.223 26 G C 1.053 175.887 174.900 -0.109 0.000 1.434 26 G CA -0.349 44.724 45.100 -0.045 0.000 1.057 26 G HN 0.124 nan 8.290 nan 0.000 0.570 27 R N -0.775 119.701 120.500 -0.040 0.000 2.083 27 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 27 R C 2.406 178.701 176.300 -0.008 0.000 1.137 27 R CA 0.854 56.944 56.100 -0.018 0.000 0.951 27 R CB -0.889 29.430 30.300 0.032 0.000 0.851 27 R HN 0.396 nan 8.270 nan 0.000 0.434 28 I N -0.406 120.184 120.570 0.034 0.000 2.277 28 I HA -0.054 4.116 4.170 -0.000 0.000 0.243 28 I C 2.386 178.534 176.117 0.052 0.000 1.094 28 I CA 1.398 62.748 61.300 0.083 0.000 1.393 28 I CB -1.783 36.313 38.000 0.160 0.000 1.078 28 I HN 0.192 nan 8.210 nan 0.000 0.417 29 G N 1.090 109.920 108.800 0.049 0.000 2.469 29 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 29 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 29 G C 1.886 176.776 174.900 -0.016 0.000 1.150 29 G CA 0.457 45.610 45.100 0.088 0.000 0.763 29 G HN 0.325 nan 8.290 nan 0.000 0.561 30 R N -0.364 119.944 120.500 -0.321 0.000 2.090 30 R HA 0.173 4.513 4.340 -0.000 0.000 0.228 30 R C 2.572 178.775 176.300 -0.162 0.000 1.110 30 R CA 0.589 56.377 56.100 -0.520 0.000 0.973 30 R CB -0.377 29.486 30.300 -0.729 0.000 0.869 30 R HN 0.334 nan 8.270 nan 0.000 0.440 31 L N 0.353 121.513 121.223 -0.104 0.000 2.217 31 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 31 L C 2.363 179.219 176.870 -0.025 0.000 1.107 31 L CA 0.606 55.401 54.840 -0.076 0.000 0.783 31 L CB -0.346 41.647 42.059 -0.109 0.000 0.919 31 L HN 0.010 nan 8.230 nan 0.000 0.442 32 V N 0.534 120.452 119.914 0.007 0.000 2.287 32 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 32 V C 2.436 178.562 176.094 0.052 0.000 1.053 32 V CA 1.936 64.252 62.300 0.026 0.000 1.027 32 V CB -0.290 31.558 31.823 0.041 0.000 0.646 32 V HN 0.366 nan 8.190 nan 0.000 0.447 33 L N -0.403 120.879 121.223 0.098 0.000 2.017 33 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 33 L C 2.825 179.778 176.870 0.137 0.000 1.073 33 L CA 1.751 56.676 54.840 0.141 0.000 0.745 33 L CB -0.346 41.867 42.059 0.257 0.000 0.894 33 L HN 0.198 nan 8.230 nan 0.000 0.432 34 R N -0.369 120.207 120.500 0.127 0.000 2.091 34 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 34 R C 2.285 178.636 176.300 0.086 0.000 1.136 34 R CA 1.325 57.526 56.100 0.168 0.000 0.959 34 R CB -0.642 29.730 30.300 0.120 0.000 0.856 34 R HN 0.542 nan 8.270 nan 0.000 0.437 35 A N 0.801 123.642 122.820 0.034 0.000 1.883 35 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 35 A C 2.479 180.073 177.584 0.017 0.000 1.186 35 A CA 1.666 53.706 52.037 0.005 0.000 0.624 35 A CB -0.885 18.106 19.000 -0.015 0.000 0.822 35 A HN 0.466 nan 8.150 nan 0.000 0.444 36 C N -0.713 118.608 119.300 0.035 0.000 2.425 36 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 36 C C 2.816 177.835 174.990 0.048 0.000 1.280 36 C CA 1.203 60.242 59.018 0.034 0.000 1.744 36 C CB -1.070 26.694 27.740 0.040 0.000 1.989 36 C HN 0.573 nan 8.230 nan 0.000 0.491 37 M N 0.709 120.360 119.600 0.085 0.000 2.279 37 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 37 M C 1.827 178.147 176.300 0.032 0.000 1.062 37 M CA 1.348 56.706 55.300 0.097 0.000 1.099 37 M CB -1.314 31.417 32.600 0.218 0.000 1.394 37 M HN 0.530 nan 8.290 nan 0.000 0.426 38 E N -0.353 119.854 120.200 0.011 0.000 2.358 38 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 38 E C 0.477 177.069 176.600 -0.013 0.000 1.010 38 E CA 0.214 56.603 56.400 -0.018 0.000 0.856 38 E CB 0.220 29.903 29.700 -0.029 0.000 0.795 38 E HN 0.161 nan 8.360 nan 0.000 0.504 39 R N 0.388 120.887 120.500 -0.002 0.000 2.460 39 R HA 0.188 4.528 4.340 -0.000 0.000 0.303 39 R C -0.020 176.280 176.300 0.000 0.000 0.968 39 R CA -0.222 55.876 56.100 -0.004 0.000 0.889 39 R CB 0.649 30.947 30.300 -0.004 0.000 1.123 39 R HN -0.163 nan 8.270 nan 0.000 0.455 40 N N 0.686 119.384 118.700 -0.003 0.000 2.336 40 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 40 N C -0.611 174.898 175.510 -0.001 0.000 1.113 40 N CA 0.441 53.490 53.050 -0.001 0.000 0.858 40 N CB 0.479 38.964 38.487 -0.003 0.000 0.970 40 N HN 0.597 nan 8.380 nan 0.000 0.471 41 D N -0.962 119.437 120.400 -0.002 0.000 2.513 41 D HA 0.182 4.822 4.640 -0.000 0.000 0.222 41 D C -0.010 176.287 176.300 -0.006 0.000 1.210 41 D CA -0.180 53.817 54.000 -0.004 0.000 0.825 41 D CB 0.276 41.073 40.800 -0.005 0.000 1.037 41 D HN 0.144 nan 8.370 nan 0.000 0.506 42 I N -0.468 120.100 120.570 -0.003 0.000 2.722 42 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 42 I C -1.946 174.174 176.117 0.005 0.000 1.267 42 I CA -0.262 61.035 61.300 -0.005 0.000 1.036 42 I CB 2.490 40.483 38.000 -0.012 0.000 1.281 42 I HN -0.148 nan 8.210 nan 0.000 0.423 43 T N 6.049 120.607 114.554 0.007 0.000 2.881 43 T HA 0.538 4.888 4.350 -0.000 0.000 0.290 43 T C -1.079 173.633 174.700 0.020 0.000 1.000 43 T CA -0.378 61.733 62.100 0.018 0.000 0.978 43 T CB 1.204 70.084 68.868 0.020 0.000 0.997 43 T HN 0.301 nan 8.240 nan 0.000 0.443 44 V N 6.475 126.408 119.914 0.031 0.000 2.508 44 V HA 0.197 4.317 4.120 -0.000 0.000 0.281 44 V C 1.449 177.566 176.094 0.039 0.000 1.041 44 V CA 0.142 62.464 62.300 0.037 0.000 1.016 44 V CB 0.940 32.793 31.823 0.050 0.000 0.984 44 V HN 0.853 nan 8.190 nan 0.000 0.478 45 V N 1.529 121.479 119.914 0.060 0.000 3.612 45 V HA 0.772 4.892 4.120 -0.000 0.000 0.268 45 V C 0.537 176.690 176.094 0.099 0.000 1.365 45 V CA 0.558 62.899 62.300 0.070 0.000 1.044 45 V CB 0.209 32.081 31.823 0.082 0.000 0.820 45 V HN 0.911 nan 8.190 nan 0.000 0.444 46 A N 0.365 123.287 122.820 0.170 0.000 2.547 46 A HA 0.859 5.179 4.320 -0.000 0.000 0.297 46 A C -1.309 176.449 177.584 0.290 0.000 1.056 46 A CA -0.461 51.723 52.037 0.244 0.000 0.688 46 A CB 1.634 20.942 19.000 0.514 0.000 1.282 46 A HN 0.297 nan 8.150 nan 0.000 0.400 47 I N 1.508 122.141 120.570 0.106 0.000 2.509 47 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 47 I C -0.365 175.839 176.117 0.144 0.000 1.020 47 I CA -0.647 60.704 61.300 0.085 0.000 1.088 47 I CB 2.392 40.207 38.000 -0.307 0.000 1.267 47 I HN 0.684 nan 8.210 nan 0.000 0.430 48 N N 4.053 122.929 118.700 0.293 0.000 2.407 48 N HA 0.374 5.114 4.740 -0.000 0.000 0.277 48 N C -1.724 173.912 175.510 0.209 0.000 0.995 48 N CA -0.314 52.872 53.050 0.228 0.000 0.903 48 N CB 1.244 39.861 38.487 0.218 0.000 1.218 48 N HN 0.493 nan 8.380 nan 0.000 0.487 49 D N 4.035 124.511 120.400 0.126 0.000 2.470 49 D HA 0.250 4.890 4.640 -0.000 0.000 0.233 49 D C -2.239 174.070 176.300 0.015 0.000 1.372 49 D CA -1.525 52.555 54.000 0.134 0.000 0.994 49 D CB 2.180 43.108 40.800 0.214 0.000 1.377 49 D HN 0.303 nan 8.370 nan 0.000 0.586 50 P HA 0.038 nan 4.420 nan 0.000 0.226 50 P C 0.790 177.803 177.300 -0.479 0.000 1.153 50 P CA 0.564 63.429 63.100 -0.391 0.000 0.777 50 P CB -0.011 31.285 31.700 -0.674 0.000 0.794 51 F N -0.411 119.590 119.950 0.086 0.000 2.641 51 F HA 0.341 4.868 4.527 -0.000 0.000 0.302 51 F C 1.095 176.931 175.800 0.060 0.000 1.098 51 F CA -0.116 57.926 58.000 0.071 0.000 1.318 51 F CB -0.449 38.584 39.000 0.056 0.000 1.035 51 F HN -0.116 nan 8.300 nan 0.000 0.551 52 M N -1.611 118.086 119.600 0.163 0.000 2.284 52 M HA 0.469 4.949 4.480 -0.000 0.000 0.281 52 M C -1.603 174.784 176.300 0.145 0.000 1.083 52 M CA -0.818 54.578 55.300 0.161 0.000 0.965 52 M CB 1.996 34.622 32.600 0.043 0.000 1.717 52 M HN -0.282 nan 8.290 nan 0.000 0.479 53 D N 1.346 121.855 120.400 0.182 0.000 2.414 53 D HA 0.192 4.832 4.640 -0.000 0.000 0.251 53 D C 0.938 177.299 176.300 0.102 0.000 1.252 53 D CA -0.422 53.642 54.000 0.106 0.000 0.999 53 D CB 1.801 42.655 40.800 0.091 0.000 1.093 53 D HN 0.529 nan 8.370 nan 0.000 0.515 54 V N 1.091 121.027 119.914 0.037 0.000 2.332 54 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 54 V C 1.679 177.813 176.094 0.068 0.000 1.055 54 V CA 2.285 64.590 62.300 0.009 0.000 1.038 54 V CB -0.431 31.367 31.823 -0.040 0.000 0.651 54 V HN 0.479 nan 8.190 nan 0.000 0.450 55 E N -0.666 119.587 120.200 0.088 0.000 2.038 55 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 55 E C 2.024 178.760 176.600 0.225 0.000 1.000 55 E CA 2.299 58.765 56.400 0.110 0.000 0.803 55 E CB -0.584 29.149 29.700 0.055 0.000 0.750 55 E HN 0.817 nan 8.360 nan 0.000 0.448 56 Y N 0.156 120.523 120.300 0.112 0.000 2.165 56 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 56 Y C 2.283 178.340 175.900 0.263 0.000 1.155 56 Y CA 0.869 59.083 58.100 0.189 0.000 1.164 56 Y CB 0.000 38.555 38.460 0.158 0.000 0.978 56 Y HN 0.075 nan 8.280 nan 0.000 0.513 57 M N -0.609 119.204 119.600 0.354 0.000 2.082 57 M HA -0.314 4.166 4.480 -0.000 0.000 0.258 57 M C 2.484 178.971 176.300 0.311 0.000 1.069 57 M CA 1.817 57.296 55.300 0.298 0.000 1.102 57 M CB -0.405 32.224 32.600 0.049 0.000 1.336 57 M HN 0.413 nan 8.290 nan 0.000 0.404 58 A N -0.833 122.115 122.820 0.213 0.000 1.933 58 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 58 A C 1.937 179.635 177.584 0.189 0.000 1.175 58 A CA 1.518 53.639 52.037 0.140 0.000 0.628 58 A CB -1.031 18.028 19.000 0.098 0.000 0.814 58 A HN 0.641 nan 8.150 nan 0.000 0.444 59 Y N 0.421 120.840 120.300 0.199 0.000 2.163 59 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 59 Y C 1.847 177.918 175.900 0.286 0.000 1.136 59 Y CA 1.772 60.035 58.100 0.272 0.000 1.147 59 Y CB -0.359 38.294 38.460 0.321 0.000 0.987 59 Y HN 0.176 nan 8.280 nan 0.000 0.509 60 L N -0.349 120.970 121.223 0.160 0.000 2.201 60 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 60 L C 2.330 179.156 176.870 -0.074 0.000 1.105 60 L CA 0.844 55.668 54.840 -0.026 0.000 0.775 60 L CB -0.547 41.540 42.059 0.046 0.000 0.913 60 L HN 0.349 nan 8.230 nan 0.000 0.440 61 L N 0.062 121.294 121.223 0.014 0.000 2.044 61 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 61 L C 2.520 179.307 176.870 -0.139 0.000 1.075 61 L CA 1.782 56.578 54.840 -0.074 0.000 0.747 61 L CB -0.511 41.525 42.059 -0.039 0.000 0.903 61 L HN 0.090 nan 8.230 nan 0.000 0.435 62 K N -1.580 118.711 120.400 -0.181 0.000 2.057 62 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 62 K C -0.375 175.977 176.600 -0.412 0.000 1.050 62 K CA 0.979 57.079 56.287 -0.311 0.000 0.935 62 K CB -0.036 32.168 32.500 -0.493 0.000 0.715 62 K HN 0.245 nan 8.250 nan 0.000 0.439 63 Y N 0.384 120.613 120.300 -0.118 0.000 2.352 63 Y HA 0.306 4.856 4.550 -0.000 0.000 0.339 63 Y C -0.593 175.230 175.900 -0.128 0.000 0.992 63 Y CA -1.296 56.723 58.100 -0.135 0.000 1.100 63 Y CB 1.610 39.920 38.460 -0.249 0.000 1.192 63 Y HN -0.053 nan 8.280 nan 0.000 0.458 64 D N 1.022 121.487 120.400 0.108 0.000 2.788 64 D HA 0.194 4.834 4.640 -0.000 0.000 0.247 64 D C -0.060 176.266 176.300 0.045 0.000 1.236 64 D CA -0.153 53.886 54.000 0.065 0.000 0.898 64 D CB 2.064 42.927 40.800 0.106 0.000 1.401 64 D HN 0.549 nan 8.370 nan 0.000 0.549 65 S N 1.566 117.273 115.700 0.011 0.000 2.474 65 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 65 S C 1.658 176.217 174.600 -0.068 0.000 0.997 65 S CA 0.500 58.691 58.200 -0.015 0.000 0.949 65 S CB 0.483 63.675 63.200 -0.013 0.000 0.766 65 S HN 0.452 nan 8.310 nan 0.000 0.517 66 V N -0.255 119.576 119.914 -0.138 0.000 3.013 66 V HA 0.114 4.234 4.120 -0.000 0.000 0.238 66 V C 1.170 177.043 176.094 -0.368 0.000 1.161 66 V CA 0.520 62.623 62.300 -0.328 0.000 1.170 66 V CB -0.208 31.282 31.823 -0.554 0.000 0.917 66 V HN 0.450 nan 8.190 nan 0.000 0.478 67 H N 0.568 119.645 119.070 0.010 0.000 2.549 67 H HA 0.475 5.031 4.556 -0.000 0.000 0.279 67 H C 1.201 176.538 175.328 0.015 0.000 1.018 67 H CA 0.846 56.901 56.048 0.011 0.000 1.175 67 H CB 0.353 30.123 29.762 0.014 0.000 1.485 67 H HN 0.473 nan 8.280 nan 0.000 0.543 68 G N 1.678 110.531 108.800 0.088 0.000 2.828 68 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.463 68 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.463 68 G C -0.450 174.503 174.900 0.089 0.000 1.394 68 G CA -0.768 44.376 45.100 0.074 0.000 0.862 68 G HN 0.332 nan 8.290 nan 0.000 0.540 69 N N -0.361 118.385 118.700 0.076 0.000 2.357 69 N HA 0.274 5.014 4.740 -0.000 0.000 0.257 69 N C 0.456 175.996 175.510 0.051 0.000 1.250 69 N CA 0.095 53.172 53.050 0.044 0.000 0.862 69 N CB 0.093 38.599 38.487 0.031 0.000 1.066 69 N HN 0.637 nan 8.380 nan 0.000 0.468 70 F N 1.882 121.773 119.950 -0.098 0.000 2.629 70 F HA -0.068 4.459 4.527 -0.000 0.000 0.377 70 F C 0.898 176.668 175.800 -0.049 0.000 1.101 70 F CA -0.240 57.720 58.000 -0.066 0.000 1.301 70 F CB 0.180 39.133 39.000 -0.079 0.000 1.062 70 F HN 0.422 nan 8.300 nan 0.000 0.583 71 N N 4.218 122.433 118.700 -0.807 0.000 2.555 71 N HA 0.498 5.238 4.740 -0.000 0.000 0.244 71 N C -0.127 174.806 175.510 -0.961 0.000 1.114 71 N CA 0.931 53.582 53.050 -0.665 0.000 0.963 71 N CB -0.009 38.227 38.487 -0.418 0.000 1.276 71 N HN 1.031 nan 8.380 nan 0.000 0.510 72 G N 0.810 109.290 108.800 -0.534 0.000 2.315 72 G HA2 0.012 3.971 3.960 -0.000 0.000 0.296 72 G HA3 0.012 3.971 3.960 -0.000 0.000 0.296 72 G C -1.085 173.935 174.900 0.200 0.000 1.289 72 G CA -0.409 44.571 45.100 -0.199 0.000 0.996 72 G HN 0.548 nan 8.290 nan 0.000 0.487 73 T N -1.884 112.849 114.554 0.297 0.000 2.829 73 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 73 T C -0.414 174.404 174.700 0.197 0.000 0.990 73 T CA -0.575 61.656 62.100 0.218 0.000 1.028 73 T CB 1.940 70.872 68.868 0.107 0.000 0.951 73 T HN 1.459 nan 8.240 nan 0.000 0.460 74 V N 3.103 123.067 119.914 0.083 0.000 2.524 74 V HA 0.576 4.696 4.120 -0.000 0.000 0.297 74 V C -0.446 175.648 176.094 0.000 0.000 1.035 74 V CA -0.923 61.363 62.300 -0.024 0.000 0.867 74 V CB 1.078 32.822 31.823 -0.131 0.000 1.004 74 V HN 1.133 nan 8.190 nan 0.000 0.426 75 E N 3.537 123.735 120.200 -0.003 0.000 2.369 75 E HA 0.799 5.149 4.350 -0.000 0.000 0.270 75 E C -1.513 175.082 176.600 -0.008 0.000 0.909 75 E CA -1.046 55.357 56.400 0.005 0.000 0.775 75 E CB 2.440 32.147 29.700 0.012 0.000 1.270 75 E HN 0.236 nan 8.360 nan 0.000 0.445 76 V N 2.225 122.138 119.914 -0.001 0.000 2.498 76 V HA 0.185 4.305 4.120 -0.000 0.000 0.279 76 V C -0.040 176.043 176.094 -0.017 0.000 1.048 76 V CA 0.047 62.340 62.300 -0.012 0.000 0.967 76 V CB 1.037 32.861 31.823 0.001 0.000 0.988 76 V HN 0.885 nan 8.190 nan 0.000 0.473 77 S N 2.601 118.282 115.700 -0.032 0.000 3.393 77 S HA 0.327 4.797 4.470 -0.000 0.000 0.209 77 S C 1.040 175.618 174.600 -0.037 0.000 0.897 77 S CA 0.434 58.615 58.200 -0.030 0.000 0.825 77 S CB 0.256 63.436 63.200 -0.033 0.000 0.898 77 S HN 0.887 nan 8.310 nan 0.000 0.615 81 L N 0.412 121.558 121.223 -0.128 0.000 2.343 81 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 81 L C 0.077 176.902 176.870 -0.075 0.000 1.056 81 L CA -0.764 54.015 54.840 -0.102 0.000 0.804 81 L CB 1.703 43.679 42.059 -0.137 0.000 1.203 81 L HN 0.397 nan 8.230 nan 0.000 0.440 82 C N 4.935 124.205 119.300 -0.050 0.000 2.264 82 C HA 0.587 5.047 4.460 -0.000 0.000 0.322 82 C C -0.109 174.870 174.990 -0.018 0.000 1.210 82 C CA -0.542 58.459 59.018 -0.028 0.000 1.539 82 C CB -0.964 26.768 27.740 -0.013 0.000 2.167 82 C HN 0.587 nan 8.230 nan 0.000 0.463 83 I N 6.841 127.404 120.570 -0.012 0.000 2.362 83 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 83 I C 0.267 176.437 176.117 0.088 0.000 0.994 83 I CA -0.168 61.140 61.300 0.014 0.000 1.158 83 I CB 1.014 38.986 38.000 -0.047 0.000 1.315 83 I HN 0.641 nan 8.210 nan 0.000 0.451 84 N N 5.132 123.922 118.700 0.151 0.000 2.708 84 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 84 N C 0.934 176.484 175.510 0.067 0.000 1.097 84 N CA 1.378 54.503 53.050 0.125 0.000 0.710 84 N CB -0.831 37.738 38.487 0.138 0.000 1.032 84 N HN 1.187 nan 8.380 nan 0.000 0.551 85 G N -3.234 105.595 108.800 0.050 0.000 2.195 85 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.246 85 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.246 85 G C 0.093 175.005 174.900 0.020 0.000 0.984 85 G CA 1.209 46.327 45.100 0.030 0.000 0.633 85 G HN 0.992 nan 8.290 nan 0.000 0.525 86 K N -0.468 119.945 120.400 0.021 0.000 2.221 86 K HA 1.034 5.354 4.320 -0.000 0.000 0.258 86 K C 0.276 176.874 176.600 -0.003 0.000 0.944 86 K CA 0.118 56.412 56.287 0.012 0.000 0.823 86 K CB 1.402 33.913 32.500 0.019 0.000 1.113 86 K HN 1.869 nan 8.250 nan 0.000 0.431 87 V N 1.216 121.124 119.914 -0.011 0.000 2.572 87 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 87 V C 0.129 176.201 176.094 -0.037 0.000 1.039 87 V CA -0.164 62.118 62.300 -0.029 0.000 1.055 87 V CB 0.814 32.619 31.823 -0.030 0.000 0.969 87 V HN 0.578 nan 8.190 nan 0.000 0.482 88 V N 6.251 126.125 119.914 -0.067 0.000 2.407 88 V HA 0.317 4.436 4.120 -0.000 0.000 0.291 88 V C 0.286 176.290 176.094 -0.149 0.000 1.018 88 V CA -1.178 61.072 62.300 -0.083 0.000 0.842 88 V CB 1.241 33.009 31.823 -0.092 0.000 0.996 88 V HN 0.981 nan 8.190 nan 0.000 0.426 89 K N 3.225 123.528 120.400 -0.161 0.000 2.350 89 K HA 0.481 4.801 4.320 -0.000 0.000 0.279 89 K C -0.696 175.570 176.600 -0.557 0.000 1.027 89 K CA -0.164 55.916 56.287 -0.346 0.000 0.969 89 K CB 1.368 33.697 32.500 -0.286 0.000 0.954 89 K HN 0.428 nan 8.250 nan 0.000 0.474 90 V N 5.010 124.479 119.914 -0.742 0.000 2.495 90 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 90 V C -0.843 174.742 176.094 -0.848 0.000 1.031 90 V CA -0.740 61.192 62.300 -0.614 0.000 0.871 90 V CB 0.732 32.352 31.823 -0.339 0.000 0.988 90 V HN 0.521 nan 8.190 nan 0.000 0.432 91 F N 2.373 122.245 119.950 -0.131 0.000 2.611 91 F HA 0.677 5.204 4.527 -0.000 0.000 0.324 91 F C 0.237 175.970 175.800 -0.111 0.000 1.061 91 F CA -0.918 56.995 58.000 -0.145 0.000 0.954 91 F CB 2.124 40.984 39.000 -0.234 0.000 1.301 91 F HN 0.261 nan 8.300 nan 0.000 0.482 92 Q N 1.212 121.068 119.800 0.093 0.000 2.563 92 Q HA 0.566 4.906 4.340 -0.000 0.000 0.367 92 Q C -0.988 174.986 176.000 -0.044 0.000 0.845 92 Q CA -0.205 55.596 55.803 -0.003 0.000 1.077 92 Q CB 1.564 30.285 28.738 -0.027 0.000 1.409 92 Q HN 0.636 nan 8.270 nan 0.000 0.396 93 A N 0.528 123.327 122.820 -0.036 0.000 2.305 93 A HA 0.471 4.791 4.320 -0.000 0.000 0.322 93 A C 0.680 178.232 177.584 -0.054 0.000 1.187 93 A CA -0.518 51.478 52.037 -0.069 0.000 0.825 93 A CB 0.775 19.707 19.000 -0.113 0.000 1.164 93 A HN 0.188 nan 8.150 nan 0.000 0.498 94 K N 0.691 121.059 120.400 -0.053 0.000 2.097 94 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 94 K C -0.111 176.533 176.600 0.075 0.000 1.050 94 K CA 0.977 57.273 56.287 0.015 0.000 0.938 94 K CB 0.054 32.569 32.500 0.026 0.000 0.718 94 K HN 0.750 nan 8.250 nan 0.000 0.442 95 D N 0.294 120.680 120.400 -0.024 0.000 2.280 95 D HA 0.131 4.771 4.640 -0.000 0.000 0.236 95 D C -2.011 174.166 176.300 -0.203 0.000 1.082 95 D CA -2.471 51.466 54.000 -0.105 0.000 0.834 95 D CB 1.875 42.623 40.800 -0.085 0.000 1.100 95 D HN -0.203 nan 8.370 nan 0.000 0.486 96 P HA -0.025 nan 4.420 nan 0.000 0.221 96 P C 0.975 178.127 177.300 -0.248 0.000 1.150 96 P CA 0.784 63.642 63.100 -0.404 0.000 0.800 96 P CB 0.178 31.291 31.700 -0.979 0.000 0.787 97 A N 0.246 122.924 122.820 -0.237 0.000 2.084 97 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 97 A C 1.965 179.463 177.584 -0.143 0.000 1.161 97 A CA 1.563 53.513 52.037 -0.145 0.000 0.653 97 A CB -0.797 18.130 19.000 -0.121 0.000 0.802 97 A HN 0.124 nan 8.150 nan 0.000 0.457 98 E N -0.825 119.263 120.200 -0.188 0.000 2.460 98 E HA 0.171 4.521 4.350 -0.000 0.000 0.200 98 E C -0.057 176.321 176.600 -0.371 0.000 1.011 98 E CA -0.074 56.194 56.400 -0.220 0.000 0.912 98 E CB 0.084 29.679 29.700 -0.175 0.000 0.953 98 E HN 0.674 nan 8.360 nan 0.000 0.494 99 I N 4.447 124.718 120.570 -0.498 0.000 2.436 99 I HA 0.041 4.211 4.170 -0.000 0.000 0.289 99 I C -1.946 173.570 176.117 -1.001 0.000 1.083 99 I CA -1.618 59.093 61.300 -0.981 0.000 1.372 99 I CB 0.546 37.748 38.000 -1.330 0.000 1.408 99 I HN -0.269 nan 8.210 nan 0.000 0.516 100 P HA 0.012 nan 4.420 nan 0.000 0.237 100 P C 0.330 177.398 177.300 -0.387 0.000 1.788 100 P CA -0.067 62.700 63.100 -0.555 0.000 1.061 100 P CB -0.212 31.237 31.700 -0.419 0.000 1.967 101 W N 2.013 123.228 121.300 -0.143 0.000 2.335 101 W HA -0.133 4.527 4.660 -0.000 0.000 0.311 101 W C 2.557 179.070 176.519 -0.010 0.000 1.213 101 W CA 1.153 58.471 57.345 -0.045 0.000 1.274 101 W CB -1.213 28.228 29.460 -0.032 0.000 1.148 101 W HN 0.224 nan 8.180 nan 0.000 0.498 102 G N 0.207 109.126 108.800 0.199 0.000 2.418 102 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 102 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 102 G C 1.622 176.573 174.900 0.085 0.000 1.158 102 G CA 1.366 46.538 45.100 0.119 0.000 0.771 102 G HN 0.326 nan 8.290 nan 0.000 0.545 103 A N 0.713 123.566 122.820 0.055 0.000 1.933 103 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 103 A C 2.613 180.252 177.584 0.092 0.000 1.175 103 A CA 2.174 54.241 52.037 0.051 0.000 0.628 103 A CB -0.464 18.547 19.000 0.018 0.000 0.814 103 A HN 0.301 nan 8.150 nan 0.000 0.444 104 S N -1.649 114.136 115.700 0.143 0.000 2.522 104 S HA 0.304 4.774 4.470 -0.000 0.000 0.227 104 S C 1.434 176.124 174.600 0.151 0.000 0.986 104 S CA 0.909 59.223 58.200 0.189 0.000 0.929 104 S CB -0.088 63.305 63.200 0.321 0.000 0.769 104 S HN 1.683 nan 8.310 nan 0.000 0.529 105 G N 1.172 110.052 108.800 0.134 0.000 2.137 105 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.237 105 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.237 105 G C 0.032 174.995 174.900 0.105 0.000 1.002 105 G CA -0.069 45.090 45.100 0.100 0.000 0.702 105 G HN 0.833 nan 8.290 nan 0.000 0.515 106 A N -0.332 122.587 122.820 0.165 0.000 2.310 106 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 106 A C 1.060 178.663 177.584 0.032 0.000 1.269 106 A CA 0.595 52.705 52.037 0.123 0.000 0.909 106 A CB 0.462 19.618 19.000 0.260 0.000 1.144 106 A HN 0.497 nan 8.150 nan 0.000 0.540 107 Q N 1.707 121.493 119.800 -0.023 0.000 2.089 107 Q HA 0.111 4.451 4.340 -0.000 0.000 0.195 107 Q C 0.099 176.035 176.000 -0.107 0.000 0.963 107 Q CA 0.793 56.570 55.803 -0.043 0.000 0.834 107 Q CB 0.171 28.891 28.738 -0.029 0.000 0.906 107 Q HN 0.727 nan 8.270 nan 0.000 0.452 108 I N 1.085 121.564 120.570 -0.152 0.000 2.412 108 I HA 0.276 4.446 4.170 -0.000 0.000 0.296 108 I C -0.441 175.458 176.117 -0.363 0.000 0.987 108 I CA -0.767 60.410 61.300 -0.205 0.000 1.180 108 I CB 1.689 39.600 38.000 -0.148 0.000 1.340 108 I HN -0.171 nan 8.210 nan 0.000 0.455 109 V N 4.865 124.502 119.914 -0.460 0.000 2.398 109 V HA 0.192 4.312 4.120 -0.000 0.000 0.286 109 V C 0.079 175.942 176.094 -0.384 0.000 1.026 109 V CA -0.651 61.235 62.300 -0.689 0.000 0.868 109 V CB 1.851 32.978 31.823 -1.160 0.000 0.982 109 V HN 0.935 nan 8.190 nan 0.000 0.443 110 C N 5.597 124.719 119.300 -0.296 0.000 2.289 110 C HA 0.403 4.863 4.460 -0.000 0.000 0.340 110 C C 0.559 175.515 174.990 -0.056 0.000 1.152 110 C CA -0.566 58.379 59.018 -0.120 0.000 1.650 110 C CB -0.725 26.985 27.740 -0.050 0.000 2.203 110 C HN 0.915 nan 8.230 nan 0.000 0.511 111 E N 3.539 123.748 120.200 0.014 0.000 1.893 111 E HA 0.219 4.568 4.350 -0.000 0.000 0.269 111 E C 0.505 177.224 176.600 0.198 0.000 1.129 111 E CA 0.031 56.530 56.400 0.165 0.000 0.904 111 E CB 0.127 29.973 29.700 0.242 0.000 1.077 111 E HN 0.773 nan 8.360 nan 0.000 0.407 112 S N 1.299 117.125 115.700 0.209 0.000 2.661 112 S HA 0.046 4.516 4.470 -0.000 0.000 0.245 112 S C 1.078 175.790 174.600 0.186 0.000 1.117 112 S CA -0.001 58.310 58.200 0.185 0.000 1.091 112 S CB -0.052 63.248 63.200 0.165 0.000 0.887 112 S HN 0.418 nan 8.310 nan 0.000 0.491 113 T N -2.047 112.639 114.554 0.219 0.000 3.014 113 T HA 0.353 4.703 4.350 -0.000 0.000 0.263 113 T C 1.841 176.576 174.700 0.059 0.000 1.078 113 T CA 1.076 63.279 62.100 0.171 0.000 1.135 113 T CB -0.682 68.312 68.868 0.209 0.000 0.895 113 T HN 1.360 nan 8.240 nan 0.000 0.480 114 G N 0.540 109.368 108.800 0.045 0.000 2.157 114 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 114 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 114 G C 0.766 175.612 174.900 -0.090 0.000 0.979 114 G CA 0.540 45.635 45.100 -0.008 0.000 0.650 114 G HN 1.591 nan 8.290 nan 0.000 0.529 115 V N -3.796 115.985 119.914 -0.222 0.000 3.398 115 V HA 0.708 4.828 4.120 -0.000 0.000 0.298 115 V C 0.337 176.067 176.094 -0.608 0.000 1.496 115 V CA -0.030 62.001 62.300 -0.448 0.000 1.044 115 V CB -0.328 31.147 31.823 -0.580 0.000 0.880 115 V HN 0.389 nan 8.190 nan 0.000 0.443 116 F N 1.888 121.886 119.950 0.079 0.000 2.523 116 F HA 0.495 5.022 4.527 -0.000 0.000 0.322 116 F C 1.144 176.987 175.800 0.072 0.000 1.361 116 F CA -0.172 57.868 58.000 0.068 0.000 1.151 116 F CB 0.820 39.861 39.000 0.067 0.000 1.391 116 F HN 0.113 nan 8.300 nan 0.000 0.566 117 T N -3.157 111.493 114.554 0.161 0.000 3.223 117 T HA 0.217 4.567 4.350 -0.000 0.000 0.259 117 T C 0.519 175.277 174.700 0.097 0.000 1.015 117 T CA -0.124 62.045 62.100 0.115 0.000 0.908 117 T CB -0.480 68.426 68.868 0.063 0.000 1.054 117 T HN 0.302 nan 8.240 nan 0.000 0.567 118 T N -2.397 112.228 114.554 0.118 0.000 2.942 118 T HA 0.491 4.841 4.350 -0.000 0.000 0.289 118 T C 0.881 175.643 174.700 0.103 0.000 1.044 118 T CA -0.839 61.317 62.100 0.094 0.000 1.023 118 T CB 2.349 71.267 68.868 0.084 0.000 1.123 118 T HN -0.066 nan 8.240 nan 0.000 0.512 119 E N 0.665 120.919 120.200 0.090 0.000 2.058 119 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 119 E C 1.685 178.335 176.600 0.084 0.000 0.997 119 E CA 1.828 58.286 56.400 0.097 0.000 0.801 119 E CB -0.225 29.536 29.700 0.103 0.000 0.746 119 E HN 0.918 nan 8.360 nan 0.000 0.450 120 E N 0.410 120.654 120.200 0.074 0.000 2.048 120 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 120 E C 2.118 178.749 176.600 0.051 0.000 1.021 120 E CA 2.067 58.503 56.400 0.059 0.000 0.825 120 E CB 0.051 29.786 29.700 0.059 0.000 0.756 120 E HN 0.143 nan 8.360 nan 0.000 0.454 121 K N -0.338 120.111 120.400 0.081 0.000 2.031 121 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 121 K C 2.132 178.727 176.600 -0.008 0.000 1.049 121 K CA 0.961 57.294 56.287 0.078 0.000 0.939 121 K CB -0.081 32.579 32.500 0.266 0.000 0.717 121 K HN 0.156 nan 8.250 nan 0.000 0.438 122 A N 1.388 124.256 122.820 0.081 0.000 2.015 122 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 122 A C 2.106 179.737 177.584 0.078 0.000 1.163 122 A CA 1.795 53.893 52.037 0.102 0.000 0.646 122 A CB -0.586 18.520 19.000 0.177 0.000 0.806 122 A HN 0.370 nan 8.150 nan 0.000 0.448 123 S N -0.197 115.537 115.700 0.058 0.000 2.474 123 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 123 S C 1.697 176.315 174.600 0.030 0.000 0.997 123 S CA 1.089 59.327 58.200 0.063 0.000 0.949 123 S CB -0.638 62.600 63.200 0.062 0.000 0.766 123 S HN 0.435 nan 8.310 nan 0.000 0.517 124 L N 0.912 122.105 121.223 -0.050 0.000 2.191 124 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 124 L C 2.728 179.573 176.870 -0.042 0.000 1.103 124 L CA 1.154 55.939 54.840 -0.091 0.000 0.769 124 L CB -0.700 41.246 42.059 -0.189 0.000 0.908 124 L HN 0.378 nan 8.230 nan 0.000 0.438 125 H N 0.071 119.168 119.070 0.044 0.000 2.460 125 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 125 H C 2.217 177.638 175.328 0.156 0.000 1.103 125 H CA 1.366 57.512 56.048 0.162 0.000 1.292 125 H CB -0.153 29.645 29.762 0.060 0.000 1.376 125 H HN 0.376 nan 8.280 nan 0.000 0.531 126 L N 0.172 121.507 121.223 0.186 0.000 2.291 126 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 126 L C 2.479 179.409 176.870 0.100 0.000 1.120 126 L CA 0.768 55.681 54.840 0.123 0.000 0.799 126 L CB -0.241 41.867 42.059 0.082 0.000 0.925 126 L HN 0.092 nan 8.230 nan 0.000 0.446 127 K N 0.544 120.991 120.400 0.079 0.000 2.097 127 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 127 K C 1.999 178.624 176.600 0.042 0.000 1.049 127 K CA 1.323 57.634 56.287 0.039 0.000 0.933 127 K CB -0.296 32.206 32.500 0.003 0.000 0.717 127 K HN 0.399 nan 8.250 nan 0.000 0.442 128 G N -0.319 108.534 108.800 0.088 0.000 2.848 128 G HA2 0.035 3.995 3.960 -0.000 0.000 0.208 128 G HA3 0.035 3.995 3.960 -0.000 0.000 0.208 128 G C 0.812 175.784 174.900 0.120 0.000 1.152 128 G CA 0.619 45.753 45.100 0.057 0.000 0.789 128 G HN 0.436 nan 8.290 nan 0.000 0.531 129 G N -1.509 107.375 108.800 0.139 0.000 2.159 129 G HA2 0.145 4.105 3.960 -0.000 0.000 0.227 129 G HA3 0.145 4.105 3.960 -0.000 0.000 0.227 129 G C 0.521 175.501 174.900 0.133 0.000 0.986 129 G CA 0.181 45.349 45.100 0.114 0.000 0.651 129 G HN 1.288 nan 8.290 nan 0.000 0.523 130 A N -0.087 122.837 122.820 0.173 0.000 2.445 130 A HA 0.637 4.957 4.320 -0.000 0.000 0.242 130 A C 1.454 179.054 177.584 0.028 0.000 1.075 130 A CA 0.975 53.041 52.037 0.048 0.000 0.777 130 A CB 0.467 19.396 19.000 -0.119 0.000 1.013 130 A HN 0.155 nan 8.150 nan 0.000 0.493 131 K N 0.501 120.899 120.400 -0.004 0.000 2.202 131 K HA 0.140 4.460 4.320 -0.000 0.000 0.201 131 K C 0.067 176.677 176.600 0.016 0.000 1.051 131 K CA 1.128 57.422 56.287 0.012 0.000 0.977 131 K CB 0.062 32.567 32.500 0.009 0.000 0.792 131 K HN 0.597 nan 8.250 nan 0.000 0.469 132 K N 0.661 121.049 120.400 -0.020 0.000 2.477 132 K HA 0.457 4.777 4.320 -0.000 0.000 0.255 132 K C -0.953 175.609 176.600 -0.063 0.000 0.952 132 K CA -0.785 55.499 56.287 -0.004 0.000 0.826 132 K CB 2.876 35.374 32.500 -0.002 0.000 1.331 132 K HN -0.289 nan 8.250 nan 0.000 0.437 133 V N 2.777 122.682 119.914 -0.015 0.000 2.577 133 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 133 V C -0.289 175.806 176.094 0.001 0.000 1.042 133 V CA -0.840 61.437 62.300 -0.038 0.000 0.872 133 V CB 1.876 33.728 31.823 0.049 0.000 0.998 133 V HN 0.602 nan 8.190 nan 0.000 0.423 134 I N 5.443 125.994 120.570 -0.032 0.000 2.328 134 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 134 I C -0.109 176.036 176.117 0.046 0.000 1.012 134 I CA -0.330 60.971 61.300 0.003 0.000 1.195 134 I CB 1.227 39.205 38.000 -0.038 0.000 1.350 134 I HN 0.452 nan 8.210 nan 0.000 0.464 135 I N 5.284 125.905 120.570 0.085 0.000 2.533 135 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 135 I C 1.247 177.448 176.117 0.140 0.000 1.109 135 I CA 0.163 61.535 61.300 0.120 0.000 1.412 135 I CB 1.027 39.097 38.000 0.116 0.000 1.396 135 I HN 0.651 nan 8.210 nan 0.000 0.543 136 S N 5.159 120.964 115.700 0.175 0.000 2.699 136 S HA 0.601 5.071 4.470 -0.000 0.000 0.251 136 S C 0.037 174.788 174.600 0.251 0.000 1.179 136 S CA -0.272 58.097 58.200 0.281 0.000 1.200 136 S CB -0.223 63.145 63.200 0.280 0.000 0.848 136 S HN 0.775 nan 8.310 nan 0.000 0.472 137 A N 1.039 123.963 122.820 0.175 0.000 2.586 137 A HA 0.788 5.108 4.320 -0.000 0.000 0.290 137 A C -3.379 174.242 177.584 0.062 0.000 1.086 137 A CA -1.575 50.506 52.037 0.073 0.000 0.665 137 A CB 0.333 19.357 19.000 0.040 0.000 1.279 137 A HN 0.313 nan 8.150 nan 0.000 0.423 138 P HA 0.453 nan 4.420 nan 0.000 0.275 138 P C -2.642 174.663 177.300 0.007 0.000 1.227 138 P CA -1.019 62.085 63.100 0.006 0.000 0.781 138 P CB -0.086 31.605 31.700 -0.014 0.000 0.906 139 P HA 0.196 nan 4.420 nan 0.000 0.277 139 P C 0.456 177.759 177.300 0.006 0.000 1.240 139 P CA -0.295 62.812 63.100 0.012 0.000 0.798 139 P CB 0.584 32.285 31.700 0.002 0.000 0.979 140 K N 0.679 121.089 120.400 0.016 0.000 2.432 140 K HA 0.018 4.338 4.320 -0.000 0.000 0.196 140 K C 0.544 177.151 176.600 0.012 0.000 1.038 140 K CA 0.939 57.233 56.287 0.011 0.000 0.986 140 K CB -0.380 32.130 32.500 0.017 0.000 0.782 140 K HN 0.631 nan 8.250 nan 0.000 0.485 141 D N -0.896 119.513 120.400 0.015 0.000 2.720 141 D HA 0.084 4.724 4.640 -0.000 0.000 0.232 141 D C 0.329 176.629 176.300 -0.000 0.000 1.173 141 D CA -0.599 53.410 54.000 0.015 0.000 1.082 141 D CB -0.236 40.584 40.800 0.032 0.000 1.235 141 D HN -0.323 nan 8.370 nan 0.000 0.636 142 N N -0.899 117.804 118.700 0.005 0.000 2.251 142 N HA 0.168 4.908 4.740 -0.000 0.000 0.217 142 N C -0.446 175.035 175.510 -0.048 0.000 1.124 142 N CA -0.214 52.826 53.050 -0.016 0.000 0.843 142 N CB 0.291 38.783 38.487 0.008 0.000 1.024 142 N HN 0.172 nan 8.380 nan 0.000 0.501 143 V N 3.984 123.874 119.914 -0.039 0.000 2.625 143 V HA -0.033 4.087 4.120 -0.000 0.000 0.305 143 V C -1.720 174.242 176.094 -0.219 0.000 1.055 143 V CA -0.604 61.644 62.300 -0.087 0.000 1.209 143 V CB 0.021 31.834 31.823 -0.017 0.000 0.877 143 V HN 0.172 nan 8.190 nan 0.000 0.489 144 P HA 0.107 nan 4.420 nan 0.000 0.268 144 P C -0.552 176.347 177.300 -0.669 0.000 1.204 144 P CA 0.092 62.821 63.100 -0.618 0.000 0.768 144 P CB 0.557 31.716 31.700 -0.902 0.000 0.842 145 M N 3.446 122.661 119.600 -0.641 0.000 2.238 145 M HA 0.352 4.832 4.480 -0.000 0.000 0.350 145 M C -0.729 175.185 176.300 -0.644 0.000 1.138 145 M CA -0.465 54.558 55.300 -0.462 0.000 1.040 145 M CB 1.040 33.509 32.600 -0.220 0.000 1.639 145 M HN 0.288 nan 8.290 nan 0.000 0.451 146 Y N 1.482 121.763 120.300 -0.031 0.000 2.409 146 Y HA 0.619 5.169 4.550 -0.000 0.000 0.343 146 Y C -0.422 175.454 175.900 -0.041 0.000 0.973 146 Y CA -1.055 57.024 58.100 -0.036 0.000 1.064 146 Y CB 1.568 40.004 38.460 -0.040 0.000 1.207 146 Y HN 0.278 nan 8.280 nan 0.000 0.452 147 V N 4.839 124.814 119.914 0.103 0.000 2.444 147 V HA 0.295 4.415 4.120 -0.000 0.000 0.294 147 V C -0.155 175.941 176.094 0.003 0.000 1.022 147 V CA -1.064 61.258 62.300 0.038 0.000 0.850 147 V CB 1.378 33.213 31.823 0.019 0.000 0.992 147 V HN 0.713 nan 8.190 nan 0.000 0.426 148 M N 3.307 122.887 119.600 -0.033 0.000 2.252 148 M HA 0.235 4.715 4.480 -0.000 0.000 0.348 148 M C 1.442 177.706 176.300 -0.060 0.000 1.334 148 M CA 1.278 56.528 55.300 -0.084 0.000 1.071 148 M CB -0.291 32.259 32.600 -0.084 0.000 1.763 148 M HN 1.088 nan 8.290 nan 0.000 0.452 149 G N 2.702 111.449 108.800 -0.087 0.000 2.179 149 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 149 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 149 G C 0.480 175.357 174.900 -0.039 0.000 0.977 149 G CA 0.399 45.466 45.100 -0.055 0.000 0.641 149 G HN 0.550 nan 8.290 nan 0.000 0.533 150 V N 0.320 120.214 119.914 -0.033 0.000 3.001 150 V HA 0.232 4.351 4.120 -0.000 0.000 0.228 150 V C 1.604 177.697 176.094 -0.002 0.000 1.204 150 V CA 1.643 63.934 62.300 -0.016 0.000 1.247 150 V CB 0.253 32.072 31.823 -0.007 0.000 1.093 150 V HN 0.638 nan 8.190 nan 0.000 0.504 151 N N 0.443 119.157 118.700 0.023 0.000 2.167 151 N HA -0.031 4.709 4.740 -0.000 0.000 0.234 151 N C 0.929 176.516 175.510 0.128 0.000 1.312 151 N CA 0.448 53.544 53.050 0.075 0.000 0.861 151 N CB -0.836 37.711 38.487 0.100 0.000 1.217 151 N HN 0.559 nan 8.380 nan 0.000 0.504 152 N N 1.229 119.928 118.700 -0.002 0.000 2.289 152 N HA -0.177 4.562 4.740 -0.000 0.000 0.184 152 N C 1.119 176.506 175.510 -0.204 0.000 1.016 152 N CA 1.963 54.926 53.050 -0.145 0.000 0.872 152 N CB -0.747 37.514 38.487 -0.377 0.000 0.973 152 N HN 0.326 nan 8.380 nan 0.000 0.433 153 T N -2.051 112.422 114.554 -0.134 0.000 3.118 153 T HA 0.067 4.416 4.350 -0.000 0.000 0.260 153 T C 1.316 176.100 174.700 0.139 0.000 1.139 153 T CA 0.421 62.550 62.100 0.049 0.000 1.085 153 T CB -0.173 68.714 68.868 0.031 0.000 0.934 153 T HN 0.299 nan 8.240 nan 0.000 0.518 154 E N 0.061 120.347 120.200 0.144 0.000 2.418 154 E HA 0.028 4.378 4.350 -0.000 0.000 0.197 154 E C 0.025 176.769 176.600 0.241 0.000 1.026 154 E CA -0.144 56.376 56.400 0.200 0.000 0.862 154 E CB -0.171 29.679 29.700 0.249 0.000 0.799 154 E HN 0.743 nan 8.360 nan 0.000 0.518 155 Y N 2.322 122.592 120.300 -0.050 0.000 2.721 155 Y HA -0.031 4.519 4.550 -0.000 0.000 0.329 155 Y C -0.346 175.586 175.900 0.054 0.000 1.211 155 Y CA -0.160 57.842 58.100 -0.163 0.000 1.512 155 Y CB 0.419 38.541 38.460 -0.563 0.000 1.249 155 Y HN -0.229 nan 8.280 nan 0.000 0.549 156 D N 9.086 129.197 120.400 -0.482 0.000 2.471 156 D HA 0.277 4.917 4.640 -0.000 0.000 0.245 156 D C -2.022 173.824 176.300 -0.757 0.000 1.116 156 D CA -2.568 51.147 54.000 -0.475 0.000 0.853 156 D CB 1.863 42.571 40.800 -0.154 0.000 1.123 156 D HN 0.351 nan 8.370 nan 0.000 0.540 157 P HA -0.136 nan 4.420 nan 0.000 0.220 157 P C 1.028 178.202 177.300 -0.210 0.000 1.148 157 P CA 0.794 63.621 63.100 -0.455 0.000 0.803 157 P CB 0.154 31.750 31.700 -0.172 0.000 0.782 158 S N -1.781 113.793 115.700 -0.210 0.000 2.561 158 S HA 0.074 4.544 4.470 -0.000 0.000 0.225 158 S C 1.659 176.132 174.600 -0.212 0.000 0.977 158 S CA 0.343 58.448 58.200 -0.158 0.000 0.926 158 S CB -0.416 62.707 63.200 -0.128 0.000 0.769 158 S HN 0.040 nan 8.310 nan 0.000 0.533 159 K N 0.057 120.271 120.400 -0.310 0.000 2.350 159 K HA 0.382 4.702 4.320 -0.000 0.000 0.196 159 K C -0.650 175.436 176.600 -0.856 0.000 1.084 159 K CA 0.392 56.322 56.287 -0.596 0.000 0.967 159 K CB 0.207 32.288 32.500 -0.698 0.000 0.950 159 K HN 0.452 nan 8.250 nan 0.000 0.512 160 F N 0.636 120.592 119.950 0.009 0.000 2.556 160 F HA 0.378 4.905 4.527 -0.000 0.000 0.314 160 F C 0.955 176.851 175.800 0.160 0.000 1.106 160 F CA -0.935 57.135 58.000 0.116 0.000 0.911 160 F CB 1.451 40.585 39.000 0.224 0.000 1.190 160 F HN -0.230 nan 8.300 nan 0.000 0.448 161 N N 0.517 119.402 118.700 0.308 0.000 2.348 161 N HA 0.144 4.884 4.740 -0.000 0.000 0.183 161 N C -0.527 175.109 175.510 0.210 0.000 1.094 161 N CA 0.540 53.723 53.050 0.221 0.000 0.885 161 N CB 1.221 39.788 38.487 0.133 0.000 1.065 161 N HN 0.196 nan 8.380 nan 0.000 0.472 162 V N 3.381 123.441 119.914 0.243 0.000 2.409 162 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 162 V C 0.042 176.251 176.094 0.191 0.000 1.020 162 V CA -0.853 61.558 62.300 0.185 0.000 0.848 162 V CB 1.743 33.659 31.823 0.157 0.000 0.990 162 V HN 0.068 nan 8.190 nan 0.000 0.430 163 I N 1.567 122.228 120.570 0.151 0.000 3.042 163 I HA 0.871 5.041 4.170 -0.000 0.000 0.310 163 I C -0.458 175.712 176.117 0.089 0.000 1.117 163 I CA -0.545 60.843 61.300 0.147 0.000 1.003 163 I CB 2.518 40.696 38.000 0.297 0.000 1.228 163 I HN 0.519 nan 8.210 nan 0.000 0.443 164 S N 1.858 117.584 115.700 0.044 0.000 2.537 164 S HA 0.387 4.857 4.470 -0.000 0.000 0.301 164 S C 0.051 174.692 174.600 0.068 0.000 1.092 164 S CA -0.569 57.658 58.200 0.044 0.000 1.048 164 S CB 1.395 64.594 63.200 -0.001 0.000 1.053 164 S HN 0.793 nan 8.310 nan 0.000 0.501 165 N N 2.354 121.115 118.700 0.101 0.000 2.268 165 N HA 0.401 5.141 4.740 -0.000 0.000 0.204 165 N C 0.520 176.147 175.510 0.195 0.000 1.124 165 N CA 0.776 53.882 53.050 0.093 0.000 0.838 165 N CB -0.200 38.260 38.487 -0.045 0.000 0.994 165 N HN 0.997 nan 8.380 nan 0.000 0.489 166 A N -0.742 122.170 122.820 0.155 0.000 6.088 166 A HA -0.172 4.148 4.320 -0.000 0.000 0.261 166 A C 0.307 178.009 177.584 0.196 0.000 2.138 166 A CA 0.639 52.753 52.037 0.129 0.000 0.708 166 A CB -2.078 16.972 19.000 0.083 0.000 1.068 166 A HN 0.749 nan 8.150 nan 0.000 0.364 167 S N -1.447 114.297 115.700 0.074 0.000 2.718 167 S HA 0.526 4.996 4.470 -0.000 0.000 0.300 167 S C 1.509 176.062 174.600 -0.079 0.000 1.117 167 S CA 0.229 58.359 58.200 -0.116 0.000 1.002 167 S CB 0.874 64.023 63.200 -0.086 0.000 1.092 167 S HN 2.426 nan 8.310 nan 0.000 0.542 168 C N 0.096 119.233 119.300 -0.270 0.000 2.398 168 C HA -0.072 4.388 4.460 -0.000 0.000 0.276 168 C C 2.531 177.488 174.990 -0.054 0.000 1.222 168 C CA 1.471 60.529 59.018 0.067 0.000 1.746 168 C CB -2.364 25.523 27.740 0.246 0.000 2.039 168 C HN 0.901 nan 8.230 nan 0.000 0.470 169 T N 1.177 115.700 114.554 -0.052 0.000 2.708 169 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 169 T C 1.860 176.407 174.700 -0.254 0.000 1.037 169 T CA 2.419 64.354 62.100 -0.275 0.000 1.146 169 T CB -0.793 68.085 68.868 0.016 0.000 0.865 169 T HN 0.713 nan 8.240 nan 0.000 0.435 170 T N 2.434 116.922 114.554 -0.110 0.000 2.759 170 T HA -0.094 4.255 4.350 -0.000 0.000 0.269 170 T C 1.943 176.603 174.700 -0.066 0.000 1.042 170 T CA 0.882 62.940 62.100 -0.071 0.000 1.140 170 T CB -0.346 68.508 68.868 -0.024 0.000 0.864 170 T HN 0.404 nan 8.240 nan 0.000 0.455 171 N N 0.261 118.943 118.700 -0.030 0.000 2.381 171 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 171 N C 2.097 177.562 175.510 -0.074 0.000 1.025 171 N CA 0.682 53.733 53.050 0.002 0.000 0.888 171 N CB -0.218 38.338 38.487 0.115 0.000 0.965 171 N HN 0.403 nan 8.380 nan 0.000 0.438 172 C N 0.319 119.473 119.300 -0.244 0.000 2.500 172 C HA 0.073 4.533 4.460 -0.000 0.000 0.279 172 C C 2.609 177.498 174.990 -0.169 0.000 1.288 172 C CA 0.142 58.984 59.018 -0.293 0.000 1.710 172 C CB -1.014 26.259 27.740 -0.779 0.000 2.052 172 C HN 0.330 nan 8.230 nan 0.000 0.488 173 L N 1.959 123.077 121.223 -0.175 0.000 2.109 173 L HA 0.226 4.566 4.340 -0.000 0.000 0.207 173 L C 2.604 179.441 176.870 -0.054 0.000 1.086 173 L CA 2.351 57.133 54.840 -0.097 0.000 0.760 173 L CB -1.024 40.979 42.059 -0.094 0.000 0.910 173 L HN 0.366 nan 8.230 nan 0.000 0.437 174 A N 0.225 123.014 122.820 -0.051 0.000 1.877 174 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 174 A C 0.053 177.623 177.584 -0.023 0.000 1.186 174 A CA 1.848 53.867 52.037 -0.031 0.000 0.620 174 A CB -2.005 16.981 19.000 -0.024 0.000 0.822 174 A HN 0.427 nan 8.150 nan 0.000 0.443 175 P HA -0.138 nan 4.420 nan 0.000 0.215 175 P C 1.700 178.988 177.300 -0.019 0.000 1.157 175 P CA 0.848 63.938 63.100 -0.015 0.000 0.868 175 P CB -0.105 31.593 31.700 -0.002 0.000 0.788 176 L N 0.034 121.250 121.223 -0.011 0.000 1.990 176 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 176 L C 2.298 179.165 176.870 -0.005 0.000 1.072 176 L CA 2.399 57.238 54.840 -0.002 0.000 0.755 176 L CB -1.654 40.423 42.059 0.030 0.000 0.889 176 L HN -0.095 nan 8.230 nan 0.000 0.432 177 A N -0.919 121.898 122.820 -0.006 0.000 1.892 177 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 177 A C 2.472 180.053 177.584 -0.006 0.000 1.188 177 A CA 2.267 54.303 52.037 -0.001 0.000 0.631 177 A CB -0.704 18.292 19.000 -0.008 0.000 0.822 177 A HN 0.524 nan 8.150 nan 0.000 0.447 178 K N -0.527 119.862 120.400 -0.017 0.000 2.009 178 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 178 K C 1.903 178.477 176.600 -0.042 0.000 1.049 178 K CA 1.732 58.004 56.287 -0.027 0.000 0.929 178 K CB -0.367 32.117 32.500 -0.028 0.000 0.714 178 K HN 0.520 nan 8.250 nan 0.000 0.440 179 I N 1.246 121.785 120.570 -0.051 0.000 2.118 179 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 179 I C 2.163 178.237 176.117 -0.072 0.000 1.070 179 I CA 1.025 62.275 61.300 -0.082 0.000 1.327 179 I CB -0.280 37.661 38.000 -0.099 0.000 1.034 179 I HN 0.218 nan 8.210 nan 0.000 0.405 180 I N 0.513 121.085 120.570 0.003 0.000 2.252 180 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 180 I C 2.298 178.472 176.117 0.095 0.000 1.102 180 I CA 1.571 62.944 61.300 0.123 0.000 1.385 180 I CB -1.800 36.279 38.000 0.131 0.000 1.064 180 I HN 0.319 nan 8.210 nan 0.000 0.414 181 N N 1.275 119.994 118.700 0.032 0.000 2.084 181 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 181 N C 1.416 176.907 175.510 -0.030 0.000 1.030 181 N CA 1.609 54.669 53.050 0.017 0.000 0.849 181 N CB -0.044 38.447 38.487 0.006 0.000 1.012 181 N HN 0.215 nan 8.380 nan 0.000 0.423 182 D N -0.365 119.991 120.400 -0.074 0.000 2.117 182 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 182 D C 1.739 177.927 176.300 -0.187 0.000 0.987 182 D CA 1.062 54.997 54.000 -0.108 0.000 0.829 182 D CB -0.134 40.602 40.800 -0.108 0.000 0.961 182 D HN 0.228 nan 8.370 nan 0.000 0.460 183 K N -0.799 119.403 120.400 -0.331 0.000 2.137 183 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 183 K C 1.228 177.388 176.600 -0.734 0.000 1.052 183 K CA 0.873 56.762 56.287 -0.664 0.000 0.961 183 K CB 0.030 31.880 32.500 -1.084 0.000 0.741 183 K HN 0.093 nan 8.250 nan 0.000 0.452 184 F N -1.299 118.636 119.950 -0.026 0.000 2.699 184 F HA 0.414 4.941 4.527 -0.000 0.000 0.295 184 F C 0.560 176.355 175.800 -0.007 0.000 1.052 184 F CA 0.034 58.025 58.000 -0.015 0.000 1.239 184 F CB 0.508 39.501 39.000 -0.013 0.000 1.018 184 F HN 0.030 nan 8.300 nan 0.000 0.627 185 G N 2.269 111.153 108.800 0.140 0.000 3.307 185 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 185 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 185 G C -0.748 174.214 174.900 0.103 0.000 0.983 185 G CA -0.902 44.252 45.100 0.089 0.000 0.804 185 G HN 0.183 nan 8.290 nan 0.000 0.531 186 I N 3.234 123.848 120.570 0.073 0.000 2.312 186 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 186 I C 1.720 177.868 176.117 0.052 0.000 1.031 186 I CA -0.888 60.450 61.300 0.065 0.000 1.293 186 I CB 1.210 39.240 38.000 0.049 0.000 1.403 186 I HN 0.333 nan 8.210 nan 0.000 0.484 187 V N 5.462 125.411 119.914 0.058 0.000 2.302 187 V HA -0.031 4.089 4.120 -0.000 0.000 0.243 187 V C 0.737 176.858 176.094 0.045 0.000 1.036 187 V CA 1.462 63.790 62.300 0.048 0.000 1.020 187 V CB -0.361 31.492 31.823 0.049 0.000 0.657 187 V HN 0.748 nan 8.190 nan 0.000 0.453 188 E N -1.789 118.447 120.200 0.061 0.000 2.343 188 E HA 0.585 4.934 4.350 -0.000 0.000 0.278 188 E C -0.633 176.011 176.600 0.073 0.000 0.910 188 E CA -0.150 56.286 56.400 0.060 0.000 0.757 188 E CB 2.346 32.086 29.700 0.067 0.000 1.218 188 E HN 0.349 nan 8.360 nan 0.000 0.435 189 G N 1.689 110.519 108.800 0.051 0.000 2.682 189 G HA2 0.654 4.614 3.960 -0.000 0.000 0.300 189 G HA3 0.654 4.614 3.960 -0.000 0.000 0.300 189 G C -1.500 173.415 174.900 0.025 0.000 1.391 189 G CA -0.469 44.653 45.100 0.037 0.000 0.990 189 G HN 0.294 nan 8.290 nan 0.000 0.501 190 L N 2.128 123.360 121.223 0.015 0.000 2.385 190 L HA 0.613 4.953 4.340 -0.000 0.000 0.273 190 L C -0.189 176.672 176.870 -0.016 0.000 0.990 190 L CA -0.739 54.105 54.840 0.006 0.000 0.821 190 L CB 2.369 44.442 42.059 0.022 0.000 1.279 190 L HN 0.482 nan 8.230 nan 0.000 0.412 191 M N 2.611 122.201 119.600 -0.016 0.000 2.364 191 M HA 0.511 4.991 4.480 -0.000 0.000 0.334 191 M C -1.234 175.055 176.300 -0.019 0.000 1.107 191 M CA -0.100 55.185 55.300 -0.025 0.000 0.988 191 M CB 1.985 34.569 32.600 -0.026 0.000 1.673 191 M HN 0.486 nan 8.290 nan 0.000 0.441 192 T N 2.479 117.018 114.554 -0.025 0.000 2.807 192 T HA 0.357 4.706 4.350 -0.000 0.000 0.279 192 T C -0.612 174.086 174.700 -0.004 0.000 0.993 192 T CA -0.365 61.727 62.100 -0.014 0.000 0.970 192 T CB 1.467 70.322 68.868 -0.022 0.000 0.950 192 T HN 0.704 nan 8.240 nan 0.000 0.441 193 T N 2.907 117.482 114.554 0.034 0.000 2.758 193 T HA 0.466 4.816 4.350 -0.000 0.000 0.285 193 T C -0.329 174.420 174.700 0.082 0.000 0.981 193 T CA -0.529 61.622 62.100 0.085 0.000 0.965 193 T CB 0.260 69.249 68.868 0.202 0.000 0.927 193 T HN 0.322 nan 8.240 nan 0.000 0.448 194 V N 7.659 127.591 119.914 0.030 0.000 2.389 194 V HA 0.315 4.435 4.120 -0.000 0.000 0.264 194 V C 0.249 176.363 176.094 0.033 0.000 1.049 194 V CA -0.564 61.750 62.300 0.023 0.000 0.932 194 V CB 0.332 32.139 31.823 -0.027 0.000 1.011 194 V HN 0.802 nan 8.190 nan 0.000 0.475 195 H N 3.223 122.283 119.070 -0.017 0.000 2.529 195 H HA 0.424 4.980 4.556 -0.000 0.000 0.348 195 H C 0.017 175.329 175.328 -0.027 0.000 1.079 195 H CA -0.409 55.619 56.048 -0.034 0.000 1.198 195 H CB 2.103 31.864 29.762 -0.002 0.000 1.521 195 H HN 0.613 nan 8.280 nan 0.000 0.514 196 S N 3.125 118.785 115.700 -0.067 0.000 2.569 196 S HA 0.024 4.494 4.470 -0.000 0.000 0.274 196 S C 0.317 175.041 174.600 0.208 0.000 1.353 196 S CA -0.627 57.597 58.200 0.040 0.000 1.023 196 S CB 0.084 63.251 63.200 -0.055 0.000 0.876 196 S HN 0.453 nan 8.310 nan 0.000 0.540 197 L N 1.388 122.676 121.223 0.108 0.000 2.476 197 L HA 0.626 4.966 4.340 -0.000 0.000 0.264 197 L C 0.623 177.548 176.870 0.091 0.000 1.224 197 L CA -0.190 54.703 54.840 0.089 0.000 0.821 197 L CB -0.737 41.349 42.059 0.046 0.000 1.101 197 L HN 0.699 nan 8.230 nan 0.000 0.488 198 T N -3.141 111.445 114.554 0.053 0.000 2.804 198 T HA 0.738 5.088 4.350 -0.000 0.000 0.290 198 T C 0.761 175.469 174.700 0.014 0.000 1.099 198 T CA -0.359 61.765 62.100 0.039 0.000 1.011 198 T CB 1.127 70.003 68.868 0.014 0.000 1.291 198 T HN 0.796 nan 8.240 nan 0.000 0.523 199 A N 0.011 122.836 122.820 0.007 0.000 2.067 199 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 199 A C 2.346 179.922 177.584 -0.013 0.000 1.158 199 A CA 1.800 53.836 52.037 -0.002 0.000 0.661 199 A CB -1.925 17.073 19.000 -0.004 0.000 0.801 199 A HN 1.142 nan 8.150 nan 0.000 0.452 200 N N -0.285 118.405 118.700 -0.018 0.000 2.494 200 N HA 0.024 4.764 4.740 -0.000 0.000 0.182 200 N C 1.131 176.633 175.510 -0.014 0.000 1.076 200 N CA 0.840 53.877 53.050 -0.022 0.000 0.908 200 N CB -0.267 38.203 38.487 -0.029 0.000 0.967 200 N HN 0.794 nan 8.380 nan 0.000 0.449 201 Q N -0.965 118.830 119.800 -0.008 0.000 2.237 201 Q HA 0.677 5.017 4.340 -0.000 0.000 0.219 201 Q C -0.709 175.290 176.000 -0.002 0.000 0.999 201 Q CA -0.421 55.382 55.803 -0.001 0.000 0.959 201 Q CB 1.380 30.121 28.738 0.005 0.000 1.173 201 Q HN 0.430 nan 8.270 nan 0.000 0.527 202 L N -0.224 120.999 121.223 0.000 0.000 2.370 202 L HA 0.308 4.648 4.340 -0.000 0.000 0.266 202 L C 1.223 178.093 176.870 -0.001 0.000 1.002 202 L CA -0.520 54.318 54.840 -0.003 0.000 0.818 202 L CB 1.949 44.002 42.059 -0.009 0.000 1.325 202 L HN 0.835 nan 8.230 nan 0.000 0.418 203 T N -1.495 113.058 114.554 -0.001 0.000 2.867 203 T HA -0.000 4.350 4.350 -0.000 0.000 0.268 203 T C 0.524 175.223 174.700 -0.001 0.000 1.057 203 T CA 0.920 63.021 62.100 0.001 0.000 1.136 203 T CB -0.183 68.687 68.868 0.003 0.000 0.874 203 T HN 0.426 nan 8.240 nan 0.000 0.466 204 V N -1.944 117.967 119.914 -0.006 0.000 3.102 204 V HA 0.564 4.684 4.120 -0.000 0.000 0.312 204 V C -1.565 174.520 176.094 -0.015 0.000 1.135 204 V CA -1.590 60.704 62.300 -0.009 0.000 1.022 204 V CB 1.844 33.660 31.823 -0.011 0.000 1.056 204 V HN -0.009 nan 8.190 nan 0.000 0.436 205 D N 1.940 122.328 120.400 -0.019 0.000 2.472 205 D HA 0.525 5.165 4.640 -0.000 0.000 0.248 205 D C 0.366 176.641 176.300 -0.042 0.000 1.174 205 D CA 1.508 55.491 54.000 -0.029 0.000 0.883 205 D CB 0.995 41.776 40.800 -0.032 0.000 1.149 205 D HN 1.179 nan 8.370 nan 0.000 0.488 206 G N 1.889 110.659 108.800 -0.051 0.000 2.663 206 G HA2 0.569 4.528 3.960 -0.000 0.000 0.299 206 G HA3 0.569 4.528 3.960 -0.000 0.000 0.299 206 G C -3.016 171.831 174.900 -0.088 0.000 1.372 206 G CA -0.983 44.077 45.100 -0.066 0.000 0.781 206 G HN 0.221 nan 8.290 nan 0.000 0.491 207 P HA 0.411 nan 4.420 nan 0.000 0.285 207 P C 0.099 177.368 177.300 -0.053 0.000 1.259 207 P CA -0.147 62.884 63.100 -0.114 0.000 0.794 207 P CB 1.612 33.243 31.700 -0.115 0.000 0.940 208 S N 1.833 117.522 115.700 -0.018 0.000 2.633 208 S HA 0.103 4.573 4.470 -0.000 0.000 0.257 208 S C 0.963 175.580 174.600 0.030 0.000 1.265 208 S CA -0.258 57.959 58.200 0.030 0.000 0.980 208 S CB 0.194 63.452 63.200 0.096 0.000 1.017 208 S HN 0.376 nan 8.310 nan 0.000 0.577 209 K N 0.512 120.931 120.400 0.031 0.000 2.708 209 K HA 0.374 4.694 4.320 -0.000 0.000 0.219 209 K C 0.166 176.792 176.600 0.044 0.000 1.068 209 K CA -0.073 56.228 56.287 0.023 0.000 1.212 209 K CB -0.502 31.997 32.500 -0.001 0.000 0.978 209 K HN 0.670 nan 8.250 nan 0.000 0.475 214 W N 2.126 123.417 121.300 -0.015 0.000 2.338 214 W HA -0.031 4.628 4.660 -0.000 0.000 0.304 214 W C 2.139 178.650 176.519 -0.013 0.000 1.212 214 W CA 0.624 57.961 57.345 -0.013 0.000 1.264 214 W CB -0.622 28.832 29.460 -0.010 0.000 1.142 214 W HN 0.371 nan 8.180 nan 0.000 0.512 215 R N 0.144 120.775 120.500 0.218 0.000 2.117 215 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 215 R C 2.171 178.517 176.300 0.076 0.000 1.143 215 R CA 1.713 57.882 56.100 0.115 0.000 0.968 215 R CB -1.118 29.224 30.300 0.070 0.000 0.863 215 R HN 0.118 nan 8.270 nan 0.000 0.444 216 A N 0.686 123.549 122.820 0.072 0.000 2.168 216 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 216 A C 1.977 179.582 177.584 0.034 0.000 1.152 216 A CA 1.276 53.337 52.037 0.040 0.000 0.716 216 A CB -0.251 18.765 19.000 0.026 0.000 0.794 216 A HN 0.436 nan 8.150 nan 0.000 0.465 217 G N -0.913 107.914 108.800 0.046 0.000 3.284 217 G HA2 0.202 4.161 3.960 -0.000 0.000 0.236 217 G HA3 0.202 4.161 3.960 -0.000 0.000 0.236 217 G C 0.491 175.393 174.900 0.004 0.000 1.158 217 G CA -0.493 44.616 45.100 0.016 0.000 0.774 217 G HN 0.200 nan 8.290 nan 0.000 0.545 218 R N 0.225 120.736 120.500 0.017 0.000 2.410 218 R HA 0.172 4.512 4.340 -0.000 0.000 0.288 218 R C 0.253 176.558 176.300 0.008 0.000 1.051 218 R CA -0.855 55.252 56.100 0.011 0.000 1.021 218 R CB 0.727 31.041 30.300 0.023 0.000 1.032 218 R HN 0.110 nan 8.270 nan 0.000 0.481 219 C N 2.772 122.074 119.300 0.003 0.000 2.106 219 C HA -0.029 4.431 4.460 -0.000 0.000 0.402 219 C C 1.871 176.865 174.990 0.008 0.000 1.548 219 C CA 0.265 59.284 59.018 0.002 0.000 1.432 219 C CB -1.326 26.414 27.740 0.000 0.000 2.584 219 C HN 0.830 nan 8.230 nan 0.000 0.604 220 A N 4.812 127.637 122.820 0.008 0.000 2.014 220 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 220 A C 2.203 179.795 177.584 0.013 0.000 1.163 220 A CA 1.529 53.573 52.037 0.012 0.000 0.652 220 A CB -0.695 18.313 19.000 0.013 0.000 0.808 220 A HN 1.346 nan 8.150 nan 0.000 0.449 221 G N 0.282 109.088 108.800 0.010 0.000 2.623 221 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.214 221 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.214 221 G C 0.841 175.746 174.900 0.009 0.000 1.138 221 G CA 0.931 46.037 45.100 0.009 0.000 0.794 221 G HN 0.709 nan 8.290 nan 0.000 0.535 222 N N -0.744 117.961 118.700 0.009 0.000 2.194 222 N HA 0.102 4.842 4.740 -0.000 0.000 0.231 222 N C -0.495 175.022 175.510 0.011 0.000 1.247 222 N CA -0.542 52.514 53.050 0.009 0.000 0.884 222 N CB 0.011 38.502 38.487 0.006 0.000 1.146 222 N HN -0.044 nan 8.380 nan 0.000 0.516 223 N N 0.676 119.384 118.700 0.013 0.000 2.269 223 N HA 0.416 5.156 4.740 -0.000 0.000 0.304 223 N C -0.884 174.637 175.510 0.018 0.000 1.072 223 N CA -0.452 52.608 53.050 0.016 0.000 0.802 223 N CB 2.313 40.810 38.487 0.017 0.000 1.348 223 N HN 0.057 nan 8.380 nan 0.000 0.484 224 I N 2.499 123.079 120.570 0.018 0.000 2.325 224 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 224 I C -0.064 176.065 176.117 0.020 0.000 1.019 224 I CA -0.193 61.119 61.300 0.020 0.000 1.302 224 I CB 0.554 38.564 38.000 0.017 0.000 1.401 224 I HN 0.257 nan 8.210 nan 0.000 0.485 225 I N 8.738 129.321 120.570 0.022 0.000 2.439 225 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 225 I C -2.422 173.705 176.117 0.017 0.000 1.023 225 I CA -2.016 59.297 61.300 0.022 0.000 1.100 225 I CB 1.591 39.605 38.000 0.023 0.000 1.238 225 I HN 0.255 nan 8.210 nan 0.000 0.445 226 P HA 0.239 nan 4.420 nan 0.000 0.268 226 P C -0.795 176.506 177.300 0.002 0.000 1.204 226 P CA -0.046 63.059 63.100 0.008 0.000 0.768 226 P CB 0.943 32.646 31.700 0.006 0.000 0.842 227 A N 2.391 125.207 122.820 -0.006 0.000 2.515 227 A HA 0.661 4.981 4.320 -0.000 0.000 0.296 227 A C -0.438 177.132 177.584 -0.024 0.000 1.094 227 A CA -0.481 51.545 52.037 -0.018 0.000 0.718 227 A CB 1.133 20.114 19.000 -0.031 0.000 1.307 227 A HN 0.359 nan 8.150 nan 0.000 0.408 228 S N 0.193 115.874 115.700 -0.032 0.000 2.584 228 S HA 0.683 5.153 4.470 -0.000 0.000 0.273 228 S C 0.070 174.647 174.600 -0.038 0.000 1.311 228 S CA -0.082 58.098 58.200 -0.033 0.000 1.034 228 S CB 1.167 64.345 63.200 -0.037 0.000 0.939 228 S HN 0.990 nan 8.310 nan 0.000 0.513 229 T N 0.241 114.776 114.554 -0.032 0.000 2.956 229 T HA 0.558 4.908 4.350 -0.000 0.000 0.312 229 T C 0.679 175.362 174.700 -0.029 0.000 1.151 229 T CA -0.368 61.711 62.100 -0.035 0.000 1.024 229 T CB 1.197 70.048 68.868 -0.029 0.000 1.140 229 T HN 0.594 nan 8.240 nan 0.000 0.473 230 G N 1.287 110.069 108.800 -0.031 0.000 3.088 230 G HA2 0.399 4.359 3.960 -0.000 0.000 0.217 230 G HA3 0.399 4.359 3.960 -0.000 0.000 0.217 230 G C 1.506 176.390 174.900 -0.028 0.000 1.159 230 G CA 0.618 45.702 45.100 -0.028 0.000 0.760 230 G HN 0.982 nan 8.290 nan 0.000 0.550 231 A N 1.227 124.030 122.820 -0.028 0.000 1.917 231 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 231 A C 2.712 180.276 177.584 -0.033 0.000 1.182 231 A CA 2.314 54.332 52.037 -0.032 0.000 0.633 231 A CB -0.538 18.443 19.000 -0.033 0.000 0.819 231 A HN 0.671 nan 8.150 nan 0.000 0.448 232 A N -0.678 122.125 122.820 -0.028 0.000 1.898 232 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 232 A C 2.115 179.686 177.584 -0.022 0.000 1.183 232 A CA 1.736 53.758 52.037 -0.026 0.000 0.622 232 A CB -0.382 18.606 19.000 -0.020 0.000 0.824 232 A HN 0.529 nan 8.150 nan 0.000 0.444 233 K N -0.106 120.281 120.400 -0.021 0.000 2.147 233 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 233 K C 2.066 178.651 176.600 -0.025 0.000 1.049 233 K CA 1.077 57.352 56.287 -0.020 0.000 0.936 233 K CB -0.297 32.191 32.500 -0.019 0.000 0.722 233 K HN 0.356 nan 8.250 nan 0.000 0.446 234 A N 0.645 123.448 122.820 -0.030 0.000 1.940 234 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 234 A C 2.127 179.689 177.584 -0.037 0.000 1.176 234 A CA 1.658 53.674 52.037 -0.036 0.000 0.631 234 A CB -0.622 18.357 19.000 -0.036 0.000 0.814 234 A HN 0.176 nan 8.150 nan 0.000 0.446 235 V N -0.133 119.762 119.914 -0.032 0.000 2.568 235 V HA -0.188 3.931 4.120 -0.000 0.000 0.253 235 V C 2.598 178.677 176.094 -0.025 0.000 1.072 235 V CA 1.731 64.014 62.300 -0.029 0.000 1.084 235 V CB -1.287 30.520 31.823 -0.027 0.000 0.676 235 V HN 0.633 nan 8.190 nan 0.000 0.469 236 G N -0.480 108.307 108.800 -0.023 0.000 2.598 236 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.215 236 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.215 236 G C 1.619 176.505 174.900 -0.023 0.000 1.131 236 G CA 0.236 45.325 45.100 -0.019 0.000 0.785 236 G HN 0.413 nan 8.290 nan 0.000 0.539 237 K N 0.228 120.607 120.400 -0.035 0.000 2.168 237 K HA 0.173 4.493 4.320 -0.000 0.000 0.201 237 K C 2.511 179.078 176.600 -0.055 0.000 1.049 237 K CA 0.280 56.538 56.287 -0.047 0.000 0.974 237 K CB -0.835 31.625 32.500 -0.065 0.000 0.792 237 K HN 0.192 nan 8.250 nan 0.000 0.463 238 V N 1.928 121.808 119.914 -0.057 0.000 2.343 238 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 238 V C 1.320 177.401 176.094 -0.022 0.000 1.051 238 V CA 1.326 63.597 62.300 -0.049 0.000 1.036 238 V CB -0.352 31.445 31.823 -0.042 0.000 0.654 238 V HN 0.165 nan 8.190 nan 0.000 0.451 239 I N 0.133 120.692 120.570 -0.018 0.000 2.502 239 I HA 0.244 4.414 4.170 -0.000 0.000 0.276 239 I C -1.949 174.163 176.117 -0.008 0.000 1.057 239 I CA -1.594 59.701 61.300 -0.009 0.000 1.163 239 I CB 1.687 39.681 38.000 -0.009 0.000 1.288 239 I HN 0.066 nan 8.210 nan 0.000 0.479 240 P HA -0.199 nan 4.420 nan 0.000 0.219 240 P C 1.640 178.940 177.300 -0.001 0.000 1.146 240 P CA 0.957 64.055 63.100 -0.004 0.000 0.808 240 P CB 0.314 32.015 31.700 0.001 0.000 0.779 241 A N -0.563 122.256 122.820 -0.000 0.000 1.986 241 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 241 A C 1.892 179.477 177.584 0.002 0.000 1.171 241 A CA 1.409 53.447 52.037 0.001 0.000 0.640 241 A CB -1.484 17.516 19.000 -0.000 0.000 0.811 241 A HN 0.211 nan 8.150 nan 0.000 0.451 242 L N -0.044 121.178 121.223 -0.000 0.000 2.628 242 L HA 0.089 4.428 4.340 -0.000 0.000 0.229 242 L C 0.778 177.647 176.870 -0.001 0.000 1.137 242 L CA -0.433 54.407 54.840 0.001 0.000 0.909 242 L CB -0.397 41.662 42.059 -0.001 0.000 1.137 242 L HN 0.391 nan 8.230 nan 0.000 0.470 243 N N 1.429 120.127 118.700 -0.003 0.000 2.411 243 N HA -0.051 4.689 4.740 -0.000 0.000 0.265 243 N C 1.166 176.675 175.510 -0.001 0.000 1.266 243 N CA 1.325 54.373 53.050 -0.004 0.000 0.889 243 N CB 0.827 39.312 38.487 -0.004 0.000 1.069 243 N HN 0.388 nan 8.380 nan 0.000 0.476 244 G N 3.526 112.325 108.800 -0.002 0.000 2.179 244 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 244 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 244 G C 0.852 175.754 174.900 0.004 0.000 0.977 244 G CA 0.511 45.611 45.100 0.000 0.000 0.641 244 G HN 0.683 nan 8.290 nan 0.000 0.533 245 K N -0.569 119.834 120.400 0.005 0.000 2.367 245 K HA 0.464 4.784 4.320 -0.000 0.000 0.194 245 K C 0.566 177.174 176.600 0.013 0.000 1.027 245 K CA 0.347 56.641 56.287 0.012 0.000 1.075 245 K CB 0.454 32.963 32.500 0.014 0.000 0.845 245 K HN 0.405 nan 8.250 nan 0.000 0.529 246 L N -0.211 121.015 121.223 0.005 0.000 2.431 246 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 246 L C -0.382 176.487 176.870 -0.002 0.000 0.978 246 L CA -0.688 54.154 54.840 0.003 0.000 0.822 246 L CB 2.330 44.387 42.059 -0.003 0.000 1.310 246 L HN -0.204 nan 8.230 nan 0.000 0.409 247 T N 0.474 115.027 114.554 -0.002 0.000 2.731 247 T HA 0.900 5.250 4.350 -0.000 0.000 0.300 247 T C -1.018 173.678 174.700 -0.007 0.000 1.283 247 T CA 0.018 62.114 62.100 -0.006 0.000 1.005 247 T CB 2.209 71.074 68.868 -0.006 0.000 1.420 247 T HN 0.939 nan 8.240 nan 0.000 0.503 248 G N 0.593 109.387 108.800 -0.009 0.000 2.495 248 G HA2 0.605 4.565 3.960 -0.000 0.000 0.294 248 G HA3 0.605 4.565 3.960 -0.000 0.000 0.294 248 G C -1.657 173.237 174.900 -0.010 0.000 1.397 248 G CA -0.316 44.778 45.100 -0.010 0.000 0.790 248 G HN 1.009 nan 8.290 nan 0.000 0.486 249 M N -1.242 118.354 119.600 -0.007 0.000 2.755 249 M HA 0.944 5.424 4.480 -0.000 0.000 0.273 249 M C -0.625 175.677 176.300 0.003 0.000 1.278 249 M CA -0.930 54.366 55.300 -0.006 0.000 0.819 249 M CB 1.583 34.178 32.600 -0.007 0.000 1.694 249 M HN 1.729 nan 8.290 nan 0.000 0.460 250 A N 0.912 123.733 122.820 0.003 0.000 2.413 250 A HA 0.956 5.276 4.320 -0.000 0.000 0.307 250 A C -1.255 176.340 177.584 0.019 0.000 1.087 250 A CA -0.783 51.267 52.037 0.020 0.000 0.750 250 A CB 1.181 20.186 19.000 0.008 0.000 1.296 250 A HN 0.873 nan 8.150 nan 0.000 0.423 251 I N 1.790 122.382 120.570 0.037 0.000 2.410 251 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 251 I C -0.025 176.125 176.117 0.054 0.000 1.009 251 I CA -0.403 60.916 61.300 0.032 0.000 1.111 251 I CB 1.705 39.718 38.000 0.022 0.000 1.262 251 I HN 0.661 nan 8.210 nan 0.000 0.443 252 R N 5.397 125.923 120.500 0.043 0.000 2.389 252 R HA 0.515 4.855 4.340 -0.000 0.000 0.295 252 R C -0.487 175.842 176.300 0.049 0.000 1.075 252 R CA -0.436 55.698 56.100 0.057 0.000 1.005 252 R CB 1.169 31.487 30.300 0.030 0.000 0.987 252 R HN 0.518 nan 8.270 nan 0.000 0.452 253 V N 0.510 120.459 119.914 0.058 0.000 3.001 253 V HA 0.416 4.536 4.120 -0.000 0.000 0.314 253 V C -2.333 173.784 176.094 0.038 0.000 1.099 253 V CA -2.454 59.870 62.300 0.041 0.000 0.989 253 V CB 2.226 34.072 31.823 0.038 0.000 1.040 253 V HN 0.489 nan 8.190 nan 0.000 0.434 254 P HA -0.024 nan 4.420 nan 0.000 0.226 254 P C 0.780 178.091 177.300 0.018 0.000 1.146 254 P CA 1.257 64.370 63.100 0.022 0.000 0.773 254 P CB -0.447 31.263 31.700 0.016 0.000 0.772 255 T N -2.883 111.682 114.554 0.018 0.000 2.926 255 T HA 0.098 4.448 4.350 -0.000 0.000 0.307 255 T C -1.466 173.235 174.700 0.002 0.000 1.059 255 T CA -1.454 60.650 62.100 0.008 0.000 1.122 255 T CB 0.527 69.401 68.868 0.010 0.000 0.972 255 T HN 0.027 nan 8.240 nan 0.000 0.545 256 P HA 0.139 nan 4.420 nan 0.000 0.222 256 P C -0.019 177.266 177.300 -0.026 0.000 1.153 256 P CA 0.895 63.985 63.100 -0.018 0.000 0.798 256 P CB 0.170 31.848 31.700 -0.036 0.000 0.796 257 D N -1.749 118.626 120.400 -0.042 0.000 2.717 257 D HA 0.412 5.052 4.640 -0.000 0.000 0.223 257 D C -1.544 174.723 176.300 -0.054 0.000 1.240 257 D CA -0.457 53.514 54.000 -0.047 0.000 0.801 257 D CB 1.668 42.432 40.800 -0.061 0.000 1.556 257 D HN -0.247 nan 8.370 nan 0.000 0.462 258 V N 0.878 120.732 119.914 -0.100 0.000 3.199 258 V HA 0.096 4.216 4.120 -0.000 0.000 0.462 258 V C -0.584 175.380 176.094 -0.216 0.000 0.682 258 V CA -0.276 61.960 62.300 -0.107 0.000 2.001 258 V CB -0.744 31.106 31.823 0.044 0.000 2.468 258 V HN 0.667 nan 8.190 nan 0.000 0.496 259 S N 1.940 117.366 115.700 -0.457 0.000 2.661 259 S HA 0.919 5.389 4.470 -0.000 0.000 0.285 259 S C -0.736 173.623 174.600 -0.401 0.000 1.138 259 S CA -0.378 57.449 58.200 -0.621 0.000 0.855 259 S CB 2.560 64.990 63.200 -1.283 0.000 1.136 259 S HN 1.652 nan 8.310 nan 0.000 0.484 260 V N 1.625 121.401 119.914 -0.229 0.000 2.733 260 V HA 0.569 4.689 4.120 -0.000 0.000 0.306 260 V C -1.206 174.853 176.094 -0.059 0.000 1.084 260 V CA -0.505 61.631 62.300 -0.273 0.000 0.905 260 V CB 1.816 33.087 31.823 -0.920 0.000 1.010 260 V HN 0.699 nan 8.190 nan 0.000 0.424 261 V N 5.686 125.584 119.914 -0.027 0.000 2.461 261 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 261 V C -0.179 175.827 176.094 -0.146 0.000 1.047 261 V CA -0.136 62.132 62.300 -0.054 0.000 0.955 261 V CB 1.565 33.345 31.823 -0.071 0.000 0.988 261 V HN 0.921 nan 8.190 nan 0.000 0.471 262 D N 5.178 125.511 120.400 -0.111 0.000 2.461 262 D HA 0.273 4.913 4.640 -0.000 0.000 0.240 262 D C -0.966 175.281 176.300 -0.089 0.000 1.094 262 D CA -0.457 53.470 54.000 -0.122 0.000 0.868 262 D CB 1.479 42.210 40.800 -0.114 0.000 1.062 262 D HN 0.326 nan 8.370 nan 0.000 0.530 263 L N 3.852 125.023 121.223 -0.087 0.000 2.262 263 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 263 L C -0.632 176.178 176.870 -0.102 0.000 1.035 263 L CA -0.141 54.657 54.840 -0.070 0.000 0.820 263 L CB 1.395 43.430 42.059 -0.040 0.000 1.204 263 L HN 0.170 nan 8.230 nan 0.000 0.424 264 T N 4.999 119.482 114.554 -0.117 0.000 2.743 264 T HA 0.530 4.880 4.350 -0.000 0.000 0.292 264 T C -0.465 174.142 174.700 -0.155 0.000 0.972 264 T CA -0.332 61.641 62.100 -0.213 0.000 0.967 264 T CB 0.015 68.742 68.868 -0.236 0.000 0.926 264 T HN 0.788 nan 8.240 nan 0.000 0.459 265 C N 2.373 121.561 119.300 -0.188 0.000 2.698 265 C HA 0.838 5.298 4.460 -0.000 0.000 0.309 265 C C -0.572 174.456 174.990 0.063 0.000 1.186 265 C CA -1.555 57.447 59.018 -0.027 0.000 1.474 265 C CB 0.935 28.672 27.740 -0.004 0.000 2.020 265 C HN 0.729 nan 8.230 nan 0.000 0.474 266 K N 2.156 122.690 120.400 0.223 0.000 2.258 266 K HA 0.735 5.055 4.320 -0.000 0.000 0.284 266 K C -0.834 175.840 176.600 0.124 0.000 1.051 266 K CA -0.268 56.173 56.287 0.256 0.000 0.923 266 K CB 0.252 32.882 32.500 0.217 0.000 1.046 266 K HN 0.788 nan 8.250 nan 0.000 0.474 267 L N 3.565 124.845 121.223 0.095 0.000 2.334 267 L HA 0.486 4.826 4.340 -0.000 0.000 0.275 267 L C 1.013 177.925 176.870 0.070 0.000 1.036 267 L CA -0.721 54.162 54.840 0.071 0.000 0.807 267 L CB 1.839 43.910 42.059 0.020 0.000 1.231 267 L HN 0.829 nan 8.230 nan 0.000 0.438 268 A N 2.147 125.016 122.820 0.082 0.000 2.016 268 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 268 A C 0.804 178.430 177.584 0.070 0.000 1.162 268 A CA 0.980 53.057 52.037 0.067 0.000 0.662 268 A CB 0.002 19.039 19.000 0.062 0.000 0.812 268 A HN 0.698 nan 8.150 nan 0.000 0.450 269 K N -0.013 120.450 120.400 0.105 0.000 2.259 269 K HA 0.484 4.804 4.320 -0.000 0.000 0.249 269 K C -3.031 173.612 176.600 0.071 0.000 0.942 269 K CA -2.352 54.001 56.287 0.111 0.000 0.816 269 K CB 1.584 34.192 32.500 0.179 0.000 1.155 269 K HN -0.070 nan 8.250 nan 0.000 0.428 270 P HA 0.114 nan 4.420 nan 0.000 0.271 270 P C -1.546 175.684 177.300 -0.117 0.000 1.216 270 P CA -0.285 62.797 63.100 -0.031 0.000 0.776 270 P CB 0.920 32.617 31.700 -0.005 0.000 0.881 271 A N 1.777 124.436 122.820 -0.267 0.000 2.465 271 A HA 0.570 4.890 4.320 -0.000 0.000 0.292 271 A C -0.054 177.360 177.584 -0.283 0.000 1.041 271 A CA -0.484 51.268 52.037 -0.474 0.000 0.718 271 A CB 0.875 19.039 19.000 -1.394 0.000 1.266 271 A HN 0.498 nan 8.150 nan 0.000 0.403 272 S N 2.273 117.876 115.700 -0.163 0.000 2.632 272 S HA 0.468 4.938 4.470 -0.000 0.000 0.267 272 S C 1.153 175.715 174.600 -0.064 0.000 1.276 272 S CA -0.622 57.529 58.200 -0.081 0.000 0.998 272 S CB 0.345 63.528 63.200 -0.028 0.000 0.953 272 S HN 0.536 nan 8.310 nan 0.000 0.547 273 I N 0.882 121.446 120.570 -0.009 0.000 2.208 273 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 273 I C 2.677 178.869 176.117 0.125 0.000 1.097 273 I CA 1.807 63.146 61.300 0.065 0.000 1.363 273 I CB -1.690 36.349 38.000 0.066 0.000 1.051 273 I HN 0.875 nan 8.210 nan 0.000 0.413 274 E N 1.451 121.702 120.200 0.085 0.000 2.085 274 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 274 E C 2.061 178.757 176.600 0.160 0.000 0.994 274 E CA 1.710 58.186 56.400 0.126 0.000 0.801 274 E CB -0.117 29.626 29.700 0.071 0.000 0.743 274 E HN 0.495 nan 8.360 nan 0.000 0.453 275 E N -0.463 119.793 120.200 0.094 0.000 2.106 275 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 275 E C 2.183 178.899 176.600 0.194 0.000 0.984 275 E CA 1.101 57.581 56.400 0.132 0.000 0.806 275 E CB -0.115 29.657 29.700 0.121 0.000 0.750 275 E HN 0.366 nan 8.360 nan 0.000 0.458 276 I N 0.259 120.880 120.570 0.086 0.000 2.252 276 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 276 I C 2.349 178.392 176.117 -0.123 0.000 1.102 276 I CA 0.978 62.314 61.300 0.059 0.000 1.385 276 I CB -0.251 37.733 38.000 -0.026 0.000 1.064 276 I HN 0.154 nan 8.210 nan 0.000 0.414 277 Y N 1.824 122.034 120.300 -0.150 0.000 2.165 277 Y HA -0.304 4.246 4.550 -0.000 0.000 0.286 277 Y C 2.616 178.373 175.900 -0.238 0.000 1.155 277 Y CA 1.632 59.615 58.100 -0.196 0.000 1.164 277 Y CB -0.184 38.332 38.460 0.094 0.000 0.978 277 Y HN 0.163 nan 8.280 nan 0.000 0.513 278 Q N 0.199 119.870 119.800 -0.214 0.000 2.079 278 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 278 Q C 2.625 178.444 176.000 -0.302 0.000 0.974 278 Q CA 1.361 56.985 55.803 -0.298 0.000 0.840 278 Q CB -0.931 27.758 28.738 -0.082 0.000 0.898 278 Q HN 0.620 nan 8.270 nan 0.000 0.430 279 A N 0.622 123.327 122.820 -0.191 0.000 1.908 279 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 279 A C 2.482 179.902 177.584 -0.274 0.000 1.181 279 A CA 1.676 53.594 52.037 -0.200 0.000 0.627 279 A CB -0.805 18.118 19.000 -0.129 0.000 0.818 279 A HN 0.200 nan 8.150 nan 0.000 0.445 280 V N 0.242 119.925 119.914 -0.385 0.000 2.255 280 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 280 V C 2.589 178.438 176.094 -0.409 0.000 1.051 280 V CA 2.552 64.597 62.300 -0.426 0.000 1.018 280 V CB -0.659 30.761 31.823 -0.672 0.000 0.641 280 V HN 0.746 nan 8.190 nan 0.000 0.445 281 K N -0.066 119.930 120.400 -0.674 0.000 2.097 281 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 281 K C 2.217 178.600 176.600 -0.362 0.000 1.049 281 K CA 1.959 57.757 56.287 -0.816 0.000 0.933 281 K CB -0.204 31.550 32.500 -1.242 0.000 0.717 281 K HN 0.572 nan 8.250 nan 0.000 0.442 282 E N -0.142 119.883 120.200 -0.291 0.000 2.038 282 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 282 E C 1.799 178.330 176.600 -0.115 0.000 1.000 282 E CA 1.313 57.612 56.400 -0.169 0.000 0.803 282 E CB -0.171 29.435 29.700 -0.157 0.000 0.750 282 E HN 0.461 nan 8.360 nan 0.000 0.448 283 A N 0.363 123.107 122.820 -0.126 0.000 1.930 283 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 283 A C 2.346 179.910 177.584 -0.033 0.000 1.175 283 A CA 1.566 53.556 52.037 -0.079 0.000 0.627 283 A CB -0.438 18.509 19.000 -0.089 0.000 0.815 283 A HN 0.263 nan 8.150 nan 0.000 0.443 284 S N 0.906 116.594 115.700 -0.020 0.000 2.370 284 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 284 S C 1.515 176.168 174.600 0.089 0.000 1.033 284 S CA 1.457 59.693 58.200 0.061 0.000 1.011 284 S CB -0.354 62.958 63.200 0.187 0.000 0.852 284 S HN 0.673 nan 8.310 nan 0.000 0.457 285 N N 0.477 119.219 118.700 0.069 0.000 2.336 285 N HA 0.169 4.909 4.740 -0.000 0.000 0.189 285 N C 0.932 176.463 175.510 0.034 0.000 1.113 285 N CA 0.488 53.580 53.050 0.071 0.000 0.858 285 N CB 0.543 39.072 38.487 0.071 0.000 0.970 285 N HN 0.448 nan 8.380 nan 0.000 0.471 286 G N 1.366 110.174 108.800 0.013 0.000 2.844 286 G HA2 0.124 4.084 3.960 -0.000 0.000 0.204 286 G HA3 0.124 4.084 3.960 -0.000 0.000 0.204 286 G C -1.515 173.387 174.900 0.004 0.000 1.815 286 G CA -0.075 45.026 45.100 0.002 0.000 0.739 286 G HN -0.025 nan 8.290 nan 0.000 0.807 287 P HA -0.032 nan 4.420 nan 0.000 0.218 287 P C 1.194 178.491 177.300 -0.005 0.000 1.148 287 P CA 1.286 64.379 63.100 -0.012 0.000 0.822 287 P CB 0.088 31.773 31.700 -0.025 0.000 0.784 288 M N -1.064 118.538 119.600 0.003 0.000 2.655 288 M HA 0.155 4.635 4.480 -0.000 0.000 0.311 288 M C 0.481 176.817 176.300 0.060 0.000 1.229 288 M CA -0.442 54.870 55.300 0.020 0.000 0.972 288 M CB 0.064 32.669 32.600 0.009 0.000 1.366 288 M HN -0.209 nan 8.290 nan 0.000 0.500 289 K N 1.086 121.524 120.400 0.063 0.000 2.473 289 K HA 0.067 4.387 4.320 -0.000 0.000 0.277 289 K C 1.189 177.867 176.600 0.129 0.000 1.052 289 K CA 1.456 57.804 56.287 0.101 0.000 1.114 289 K CB 0.115 32.656 32.500 0.070 0.000 0.869 289 K HN 0.548 nan 8.250 nan 0.000 0.481 290 G N 3.414 112.361 108.800 0.245 0.000 2.205 290 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 290 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 290 G C 0.611 175.675 174.900 0.273 0.000 0.980 290 G CA 0.502 45.725 45.100 0.204 0.000 0.632 290 G HN 0.613 nan 8.290 nan 0.000 0.533 291 I N -0.939 119.791 120.570 0.267 0.000 3.345 291 I HA 0.460 4.630 4.170 -0.000 0.000 0.258 291 I C 1.136 177.379 176.117 0.210 0.000 1.134 291 I CA 0.218 61.639 61.300 0.202 0.000 1.457 291 I CB 0.041 38.092 38.000 0.085 0.000 1.425 291 I HN 0.212 nan 8.210 nan 0.000 0.461 292 M N 1.097 120.763 119.600 0.110 0.000 2.188 292 M HA 0.535 5.015 4.480 -0.000 0.000 0.357 292 M C -0.120 176.079 176.300 -0.169 0.000 1.204 292 M CA -0.140 55.165 55.300 0.009 0.000 1.095 292 M CB 1.041 33.642 32.600 0.003 0.000 1.604 292 M HN 0.126 nan 8.290 nan 0.000 0.464 293 G N 3.332 111.901 108.800 -0.385 0.000 2.714 293 G HA2 0.762 4.722 3.960 -0.000 0.000 0.292 293 G HA3 0.762 4.722 3.960 -0.000 0.000 0.292 293 G C -2.072 172.761 174.900 -0.110 0.000 1.308 293 G CA -0.622 44.059 45.100 -0.699 0.000 0.964 293 G HN 0.806 nan 8.290 nan 0.000 0.484 294 Y N -2.547 117.691 120.300 -0.103 0.000 2.625 294 Y HA 0.840 5.390 4.550 -0.000 0.000 0.338 294 Y C -0.615 175.412 175.900 0.212 0.000 1.123 294 Y CA -1.268 56.926 58.100 0.156 0.000 1.046 294 Y CB 1.877 40.444 38.460 0.179 0.000 1.299 294 Y HN 0.748 nan 8.280 nan 0.000 0.464 295 T N 0.116 114.941 114.554 0.452 0.000 2.932 295 T HA 0.444 4.794 4.350 -0.000 0.000 0.318 295 T C -0.717 174.183 174.700 0.334 0.000 1.265 295 T CA -0.486 61.807 62.100 0.322 0.000 1.036 295 T CB 1.385 70.400 68.868 0.245 0.000 1.209 295 T HN 0.745 nan 8.240 nan 0.000 0.484 296 S N 2.457 118.298 115.700 0.235 0.000 2.593 296 S HA 0.284 4.754 4.470 -0.000 0.000 0.236 296 S C -0.216 174.424 174.600 0.066 0.000 0.991 296 S CA -0.413 57.848 58.200 0.102 0.000 0.963 296 S CB 0.097 63.311 63.200 0.024 0.000 0.865 296 S HN 0.651 nan 8.310 nan 0.000 0.488 297 D N 1.915 122.365 120.400 0.083 0.000 2.348 297 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 297 D C -0.324 176.000 176.300 0.039 0.000 1.110 297 D CA -0.472 53.553 54.000 0.041 0.000 0.967 297 D CB 0.471 41.279 40.800 0.014 0.000 1.139 297 D HN -0.130 nan 8.370 nan 0.000 0.466 298 D N 0.502 120.909 120.400 0.011 0.000 2.848 298 D HA 0.075 4.715 4.640 -0.000 0.000 0.232 298 D C -0.121 176.172 176.300 -0.011 0.000 1.107 298 D CA -0.023 53.985 54.000 0.013 0.000 1.020 298 D CB -0.518 40.283 40.800 0.000 0.000 1.148 298 D HN 0.108 nan 8.370 nan 0.000 0.453 299 V N -1.250 118.664 119.914 0.000 0.000 2.953 299 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 299 V C 0.593 176.613 176.094 -0.124 0.000 1.073 299 V CA -0.787 61.437 62.300 -0.126 0.000 1.064 299 V CB 1.414 33.136 31.823 -0.167 0.000 1.047 299 V HN 0.057 nan 8.190 nan 0.000 0.478 300 V N 0.213 119.949 119.914 -0.298 0.000 3.141 300 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 300 V C 1.363 177.118 176.094 -0.565 0.000 1.157 300 V CA 0.055 62.180 62.300 -0.292 0.000 1.041 300 V CB 0.952 32.709 31.823 -0.110 0.000 1.071 300 V HN 1.283 nan 8.190 nan 0.000 0.441 301 S N 0.539 115.975 115.700 -0.440 0.000 2.372 301 S HA -0.271 4.199 4.470 -0.000 0.000 0.227 301 S C 1.824 176.324 174.600 -0.166 0.000 1.044 301 S CA 2.480 60.503 58.200 -0.295 0.000 1.050 301 S CB -1.563 61.705 63.200 0.114 0.000 0.901 301 S HN 1.720 nan 8.310 nan 0.000 0.447 302 T N -0.477 113.980 114.554 -0.162 0.000 2.929 302 T HA -0.096 4.254 4.350 -0.000 0.000 0.271 302 T C 1.209 175.771 174.700 -0.230 0.000 1.085 302 T CA 1.353 63.365 62.100 -0.146 0.000 1.125 302 T CB -0.737 68.059 68.868 -0.120 0.000 0.874 302 T HN 0.321 nan 8.240 nan 0.000 0.494 303 D N 0.717 120.869 120.400 -0.414 0.000 2.351 303 D HA 0.010 4.650 4.640 -0.000 0.000 0.216 303 D C 0.580 176.392 176.300 -0.814 0.000 0.968 303 D CA 0.733 54.342 54.000 -0.651 0.000 0.899 303 D CB -0.233 40.018 40.800 -0.914 0.000 0.907 303 D HN 0.559 nan 8.370 nan 0.000 0.514 304 F N -0.025 119.807 119.950 -0.197 0.000 2.661 304 F HA 0.304 4.831 4.527 -0.000 0.000 0.306 304 F C 0.861 176.647 175.800 -0.023 0.000 1.094 304 F CA -0.630 57.313 58.000 -0.096 0.000 1.254 304 F CB 0.073 39.017 39.000 -0.093 0.000 1.040 304 F HN -0.253 nan 8.300 nan 0.000 0.562 305 I N 1.206 121.810 120.570 0.058 0.000 2.662 305 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 305 I C 1.440 177.624 176.117 0.112 0.000 1.161 305 I CA 1.002 62.348 61.300 0.077 0.000 1.415 305 I CB -0.157 37.833 38.000 -0.016 0.000 1.385 305 I HN 0.523 nan 8.210 nan 0.000 0.552 306 G N 4.020 112.936 108.800 0.192 0.000 2.195 306 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 306 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 306 G C 0.490 175.438 174.900 0.079 0.000 0.984 306 G CA -0.086 45.089 45.100 0.124 0.000 0.633 306 G HN 0.664 nan 8.290 nan 0.000 0.525 307 C N 1.506 120.886 119.300 0.133 0.000 2.634 307 C HA 0.493 4.953 4.460 -0.000 0.000 0.418 307 C C 1.928 176.970 174.990 0.086 0.000 1.373 307 C CA 0.847 59.954 59.018 0.148 0.000 1.756 307 C CB 0.036 27.981 27.740 0.343 0.000 2.589 307 C HN 0.505 nan 8.230 nan 0.000 0.602 308 K N 3.278 123.652 120.400 -0.044 0.000 2.393 308 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 308 K C -0.254 176.314 176.600 -0.053 0.000 1.026 308 K CA 0.247 56.487 56.287 -0.079 0.000 1.064 308 K CB 0.120 32.528 32.500 -0.154 0.000 0.833 308 K HN 0.671 nan 8.250 nan 0.000 0.521 309 Y N 0.686 121.037 120.300 0.086 0.000 2.426 309 Y HA -0.056 4.494 4.550 -0.000 0.000 0.344 309 Y C 1.766 177.723 175.900 0.095 0.000 1.256 309 Y CA 0.078 58.227 58.100 0.082 0.000 1.451 309 Y CB 0.866 39.381 38.460 0.092 0.000 1.342 309 Y HN -0.114 nan 8.280 nan 0.000 0.600 310 S N -0.343 115.515 115.700 0.263 0.000 2.425 310 S HA 0.001 4.471 4.470 -0.000 0.000 0.225 310 S C 0.300 174.990 174.600 0.149 0.000 1.024 310 S CA 0.676 58.979 58.200 0.171 0.000 0.951 310 S CB 0.080 63.342 63.200 0.104 0.000 0.796 310 S HN 0.477 nan 8.310 nan 0.000 0.498 311 S N 0.272 116.060 115.700 0.148 0.000 2.626 311 S HA 0.554 5.024 4.470 -0.000 0.000 0.275 311 S C -1.782 172.862 174.600 0.073 0.000 1.175 311 S CA -0.649 57.605 58.200 0.090 0.000 0.982 311 S CB 0.430 63.656 63.200 0.043 0.000 1.093 311 S HN 0.128 nan 8.310 nan 0.000 0.472 312 I N 4.983 125.593 120.570 0.066 0.000 2.405 312 I HA 0.389 4.559 4.170 -0.000 0.000 0.280 312 I C -0.322 175.894 176.117 0.165 0.000 1.027 312 I CA -0.409 60.919 61.300 0.046 0.000 1.161 312 I CB 0.841 38.794 38.000 -0.077 0.000 1.300 312 I HN 0.610 nan 8.210 nan 0.000 0.463 313 F N 5.709 125.709 119.950 0.084 0.000 2.571 313 F HA 0.099 4.626 4.527 -0.000 0.000 0.384 313 F C 0.698 176.632 175.800 0.225 0.000 1.058 313 F CA 0.217 58.294 58.000 0.129 0.000 1.200 313 F CB 0.314 39.398 39.000 0.140 0.000 1.077 313 F HN 0.454 nan 8.300 nan 0.000 0.558 314 D N 6.888 127.078 120.400 -0.349 0.000 2.485 314 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 314 D C 1.006 177.039 176.300 -0.446 0.000 1.112 314 D CA -0.127 53.791 54.000 -0.136 0.000 0.911 314 D CB 0.819 41.690 40.800 0.118 0.000 1.019 314 D HN 0.725 nan 8.370 nan 0.000 0.516 315 K N 2.881 123.131 120.400 -0.250 0.000 2.020 315 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 315 K C 0.961 177.469 176.600 -0.153 0.000 1.050 315 K CA 0.980 57.156 56.287 -0.184 0.000 0.929 315 K CB 0.229 32.708 32.500 -0.036 0.000 0.714 315 K HN 0.319 nan 8.250 nan 0.000 0.443 316 N N -0.157 118.493 118.700 -0.083 0.000 2.461 316 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 316 N C 0.988 176.473 175.510 -0.043 0.000 1.134 316 N CA 0.573 53.592 53.050 -0.052 0.000 0.878 316 N CB 0.590 39.062 38.487 -0.023 0.000 0.972 316 N HN 0.245 nan 8.380 nan 0.000 0.456 317 A N -0.047 122.735 122.820 -0.064 0.000 2.095 317 A HA 0.089 4.408 4.320 -0.000 0.000 0.212 317 A C 1.166 178.681 177.584 -0.114 0.000 1.162 317 A CA -0.048 51.950 52.037 -0.065 0.000 0.753 317 A CB -0.063 18.913 19.000 -0.040 0.000 0.840 317 A HN 0.245 nan 8.150 nan 0.000 0.468 318 C N 0.555 119.757 119.300 -0.163 0.000 2.679 318 C HA 0.464 4.924 4.460 -0.000 0.000 0.417 318 C C 0.345 175.288 174.990 -0.079 0.000 1.302 318 C CA 0.002 58.940 59.018 -0.133 0.000 1.973 318 C CB -1.017 26.652 27.740 -0.120 0.000 2.715 318 C HN 0.588 nan 8.230 nan 0.000 0.628 319 I N 0.088 120.614 120.570 -0.074 0.000 2.722 319 I HA 0.802 4.972 4.170 -0.000 0.000 0.295 319 I C -0.405 175.673 176.117 -0.065 0.000 1.161 319 I CA -0.694 60.571 61.300 -0.058 0.000 1.032 319 I CB 1.773 39.741 38.000 -0.054 0.000 1.244 319 I HN 0.613 nan 8.210 nan 0.000 0.421 320 A N 4.242 127.036 122.820 -0.043 0.000 2.330 320 A HA 0.673 4.993 4.320 -0.000 0.000 0.327 320 A C 0.265 177.845 177.584 -0.007 0.000 1.155 320 A CA -0.605 51.409 52.037 -0.039 0.000 0.803 320 A CB 1.473 20.457 19.000 -0.027 0.000 1.208 320 A HN 0.941 nan 8.150 nan 0.000 0.477 321 L N 2.009 123.246 121.223 0.024 0.000 2.044 321 L HA 0.099 4.439 4.340 -0.000 0.000 0.205 321 L C 0.627 177.542 176.870 0.075 0.000 1.075 321 L CA 2.444 57.337 54.840 0.089 0.000 0.747 321 L CB -0.489 41.708 42.059 0.230 0.000 0.903 321 L HN 0.990 nan 8.230 nan 0.000 0.435 322 N N -3.619 115.130 118.700 0.082 0.000 3.277 322 N HA 0.139 4.879 4.740 -0.000 0.000 0.278 322 N C -0.098 175.432 175.510 0.033 0.000 1.544 322 N CA -0.037 53.043 53.050 0.050 0.000 0.869 322 N CB -0.236 38.283 38.487 0.053 0.000 1.584 322 N HN -0.062 nan 8.380 nan 0.000 0.564 323 D N -1.588 118.820 120.400 0.012 0.000 2.354 323 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 323 D C 0.688 176.976 176.300 -0.020 0.000 0.970 323 D CA 1.317 55.308 54.000 -0.016 0.000 0.905 323 D CB -0.098 40.692 40.800 -0.017 0.000 0.903 323 D HN 0.332 nan 8.370 nan 0.000 0.508 324 S N -2.159 113.560 115.700 0.032 0.000 2.554 324 S HA 0.223 4.693 4.470 -0.000 0.000 0.227 324 S C -0.576 174.119 174.600 0.159 0.000 1.050 324 S CA -0.739 57.497 58.200 0.060 0.000 0.927 324 S CB -0.001 63.233 63.200 0.057 0.000 0.859 324 S HN 0.193 nan 8.310 nan 0.000 0.494 325 F N 3.207 123.133 119.950 -0.040 0.000 2.499 325 F HA 0.620 5.147 4.527 -0.000 0.000 0.333 325 F C -0.712 175.070 175.800 -0.031 0.000 1.138 325 F CA -1.256 56.727 58.000 -0.030 0.000 0.945 325 F CB 1.707 40.694 39.000 -0.022 0.000 1.181 325 F HN -0.025 nan 8.300 nan 0.000 0.435 326 V N 2.657 122.362 119.914 -0.348 0.000 3.007 326 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 326 V C -1.507 174.391 176.094 -0.328 0.000 1.120 326 V CA -1.125 61.018 62.300 -0.263 0.000 0.980 326 V CB 1.999 33.745 31.823 -0.128 0.000 1.033 326 V HN 0.745 nan 8.190 nan 0.000 0.429 327 K N 2.987 123.252 120.400 -0.224 0.000 2.483 327 K HA 0.740 5.060 4.320 -0.000 0.000 0.256 327 K C -1.594 174.938 176.600 -0.114 0.000 0.961 327 K CA -0.655 55.519 56.287 -0.189 0.000 0.873 327 K CB 1.364 33.754 32.500 -0.184 0.000 1.107 327 K HN 0.851 nan 8.250 nan 0.000 0.432 328 L N 4.984 126.158 121.223 -0.082 0.000 2.334 328 L HA 0.548 4.888 4.340 -0.000 0.000 0.276 328 L C -0.429 176.377 176.870 -0.107 0.000 1.014 328 L CA -1.193 53.629 54.840 -0.030 0.000 0.815 328 L CB 1.574 43.715 42.059 0.136 0.000 1.268 328 L HN 0.477 nan 8.230 nan 0.000 0.428 329 I N 1.892 122.334 120.570 -0.212 0.000 2.389 329 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 329 I C -0.239 175.680 176.117 -0.330 0.000 0.999 329 I CA -0.013 61.101 61.300 -0.310 0.000 1.129 329 I CB 1.583 39.370 38.000 -0.356 0.000 1.288 329 I HN 0.522 nan 8.210 nan 0.000 0.444 330 S N 5.808 121.332 115.700 -0.293 0.000 2.557 330 S HA 0.588 5.058 4.470 -0.000 0.000 0.291 330 S C -1.218 173.235 174.600 -0.245 0.000 1.116 330 S CA -0.495 57.592 58.200 -0.189 0.000 0.992 330 S CB 0.903 64.105 63.200 0.005 0.000 1.028 330 S HN 0.401 nan 8.310 nan 0.000 0.484 331 W N 3.907 125.120 121.300 -0.146 0.000 2.283 331 W HA 0.585 5.245 4.660 -0.000 0.000 0.341 331 W C -0.442 176.079 176.519 0.003 0.000 1.206 331 W CA -0.239 56.967 57.345 -0.233 0.000 1.294 331 W CB 0.719 29.639 29.460 -0.900 0.000 1.154 331 W HN 0.653 nan 8.180 nan 0.000 0.613 332 Y N -0.655 119.693 120.300 0.080 0.000 2.480 332 Y HA 0.269 4.819 4.550 -0.000 0.000 0.329 332 Y C -1.092 174.873 175.900 0.109 0.000 1.127 332 Y CA -2.460 55.684 58.100 0.074 0.000 1.037 332 Y CB 0.506 39.003 38.460 0.061 0.000 1.320 332 Y HN 0.314 nan 8.280 nan 0.000 0.446 333 D N 3.643 124.153 120.400 0.182 0.000 2.402 333 D HA 0.044 4.684 4.640 -0.000 0.000 0.235 333 D C 0.752 177.134 176.300 0.137 0.000 1.226 333 D CA 0.125 54.196 54.000 0.119 0.000 0.918 333 D CB 0.454 41.366 40.800 0.186 0.000 1.043 333 D HN 0.820 nan 8.370 nan 0.000 0.506 334 N N 3.321 122.010 118.700 -0.018 0.000 2.289 334 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 334 N C 0.853 176.467 175.510 0.174 0.000 1.016 334 N CA 0.905 54.019 53.050 0.106 0.000 0.872 334 N CB 0.119 38.547 38.487 -0.099 0.000 0.973 334 N HN 0.540 nan 8.380 nan 0.000 0.433 335 E N 0.537 120.827 120.200 0.151 0.000 2.030 335 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 335 E C 1.835 178.513 176.600 0.130 0.000 0.974 335 E CA 0.913 57.410 56.400 0.162 0.000 0.807 335 E CB -0.073 29.763 29.700 0.225 0.000 0.771 335 E HN 0.282 nan 8.360 nan 0.000 0.451 336 S N -0.077 115.674 115.700 0.086 0.000 2.388 336 S HA -0.023 4.447 4.470 -0.000 0.000 0.223 336 S C 2.038 176.675 174.600 0.060 0.000 1.034 336 S CA 1.101 59.293 58.200 -0.014 0.000 0.963 336 S CB -0.258 62.901 63.200 -0.069 0.000 0.827 336 S HN 0.317 nan 8.310 nan 0.000 0.481 337 G N -0.297 108.586 108.800 0.138 0.000 2.402 337 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 337 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 337 G C 1.320 176.312 174.900 0.154 0.000 1.162 337 G CA 0.953 46.143 45.100 0.151 0.000 0.777 337 G HN 0.606 nan 8.290 nan 0.000 0.539 338 Y N 2.065 122.422 120.300 0.095 0.000 2.200 338 Y HA -0.105 4.444 4.550 -0.000 0.000 0.290 338 Y C 3.080 179.007 175.900 0.045 0.000 1.137 338 Y CA 1.779 59.927 58.100 0.080 0.000 1.163 338 Y CB -0.105 38.420 38.460 0.109 0.000 0.988 338 Y HN 0.224 nan 8.280 nan 0.000 0.518 339 S N 0.379 116.126 115.700 0.078 0.000 2.368 339 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 339 S C 1.647 176.199 174.600 -0.080 0.000 1.030 339 S CA 1.527 59.718 58.200 -0.014 0.000 0.999 339 S CB -0.543 62.675 63.200 0.030 0.000 0.844 339 S HN 0.569 nan 8.310 nan 0.000 0.459 340 N N 0.990 119.657 118.700 -0.054 0.000 2.104 340 N HA -0.060 4.680 4.740 -0.000 0.000 0.190 340 N C 1.864 177.319 175.510 -0.091 0.000 1.024 340 N CA 0.953 53.966 53.050 -0.062 0.000 0.853 340 N CB -0.058 38.402 38.487 -0.044 0.000 1.008 340 N HN 0.095 nan 8.380 nan 0.000 0.424 341 R N 0.587 121.012 120.500 -0.125 0.000 2.096 341 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 341 R C 2.169 178.343 176.300 -0.209 0.000 1.127 341 R CA 0.616 56.623 56.100 -0.155 0.000 0.968 341 R CB -1.094 29.106 30.300 -0.168 0.000 0.861 341 R HN 0.344 nan 8.270 nan 0.000 0.440 342 L N 0.502 121.539 121.223 -0.310 0.000 2.083 342 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 342 L C 2.087 178.873 176.870 -0.139 0.000 1.083 342 L CA 0.998 55.683 54.840 -0.259 0.000 0.752 342 L CB -0.053 41.835 42.059 -0.285 0.000 0.899 342 L HN -0.106 nan 8.230 nan 0.000 0.433 343 V N -0.524 119.325 119.914 -0.108 0.000 2.358 343 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 343 V C 2.101 178.162 176.094 -0.055 0.000 1.047 343 V CA 1.783 64.043 62.300 -0.067 0.000 1.035 343 V CB -0.663 31.132 31.823 -0.047 0.000 0.658 343 V HN 0.444 nan 8.190 nan 0.000 0.452 344 D N 0.043 120.408 120.400 -0.059 0.000 2.123 344 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 344 D C 1.925 178.214 176.300 -0.018 0.000 0.992 344 D CA 1.260 55.238 54.000 -0.037 0.000 0.833 344 D CB -0.230 40.541 40.800 -0.050 0.000 0.954 344 D HN 0.351 nan 8.370 nan 0.000 0.455 345 L N 0.493 121.684 121.223 -0.052 0.000 2.109 345 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 345 L C 2.068 178.911 176.870 -0.046 0.000 1.086 345 L CA 1.528 56.343 54.840 -0.043 0.000 0.760 345 L CB -0.696 41.314 42.059 -0.083 0.000 0.910 345 L HN -0.036 nan 8.230 nan 0.000 0.437 346 A N -1.129 121.649 122.820 -0.070 0.000 1.902 346 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 346 A C 2.238 179.783 177.584 -0.064 0.000 1.181 346 A CA 1.913 53.900 52.037 -0.083 0.000 0.623 346 A CB -1.032 17.919 19.000 -0.081 0.000 0.818 346 A HN 0.285 nan 8.150 nan 0.000 0.443 347 V N -1.449 118.446 119.914 -0.031 0.000 2.358 347 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 347 V C 2.332 178.423 176.094 -0.005 0.000 1.047 347 V CA 2.045 64.335 62.300 -0.016 0.000 1.035 347 V CB -1.007 30.816 31.823 -0.000 0.000 0.658 347 V HN 0.707 nan 8.190 nan 0.000 0.452 348 Y N 0.730 120.975 120.300 -0.093 0.000 2.145 348 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 348 Y C 2.418 178.252 175.900 -0.110 0.000 1.145 348 Y CA 1.881 59.923 58.100 -0.095 0.000 1.148 348 Y CB -0.429 37.962 38.460 -0.115 0.000 0.981 348 Y HN 0.029 nan 8.280 nan 0.000 0.507 349 V N 0.484 120.254 119.914 -0.241 0.000 2.332 349 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 349 V C 2.671 178.651 176.094 -0.189 0.000 1.055 349 V CA 1.940 64.043 62.300 -0.327 0.000 1.038 349 V CB -1.599 30.020 31.823 -0.341 0.000 0.651 349 V HN 0.586 nan 8.190 nan 0.000 0.450 350 A N 0.561 123.296 122.820 -0.142 0.000 1.902 350 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 350 A C 2.517 180.037 177.584 -0.106 0.000 1.181 350 A CA 2.246 54.227 52.037 -0.095 0.000 0.623 350 A CB -0.775 18.184 19.000 -0.069 0.000 0.818 350 A HN 0.711 nan 8.150 nan 0.000 0.443 351 S N -0.919 114.689 115.700 -0.152 0.000 2.474 351 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 351 S C 1.707 176.201 174.600 -0.177 0.000 0.997 351 S CA 0.823 58.934 58.200 -0.148 0.000 0.949 351 S CB -0.269 62.844 63.200 -0.144 0.000 0.766 351 S HN 0.487 nan 8.310 nan 0.000 0.517 352 R N 1.549 121.915 120.500 -0.225 0.000 2.276 352 R HA 0.314 4.654 4.340 -0.000 0.000 0.196 352 R C 1.016 177.275 176.300 -0.069 0.000 0.961 352 R CA 0.683 56.686 56.100 -0.162 0.000 1.024 352 R CB -0.581 29.631 30.300 -0.147 0.000 0.940 352 R HN 0.616 nan 8.270 nan 0.000 0.480 353 G N 0.946 109.715 108.800 -0.051 0.000 3.438 353 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.684 353 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.684 353 G C -0.431 174.466 174.900 -0.004 0.000 1.192 353 G CA -0.568 44.514 45.100 -0.029 0.000 1.013 353 G HN 0.147 nan 8.290 nan 0.000 0.530 354 L N 0.000 121.219 121.223 -0.007 0.000 2.949 354 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 354 L CA 0.000 54.842 54.840 0.003 0.000 0.813 354 L CB 0.000 42.065 42.059 0.010 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502