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 1h7q_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKVSVIMTSY NKSDYVAKSI SSILSQTFSD FELFIMDDNS NEETLNVIRP DATA SEQUENCE FLNDNRVRFY QSDISGVKER TEKTRYAALI NQAIEMAEGE YITYATDDNI DATA SEQUENCE YMPDRLLKMV RELDTHPEKA VIYSASKTYH LNXXXDIVKE TVRPAAQVTW DATA SEQUENCE NAPcAIDHCS VMHRYSVLEK VKEKFGSYWD ESPAFYRIGD ARFFWRVNHF DATA SEQUENCE YPFYPLDEEL DLNYITDXXX XXXXXXXXXN EFVRNLPPQR NcRELRESLK DATA SEQUENCE KLGMG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.323 177.300 0.039 0.000 1.155 2 P CA 0.000 63.110 63.100 0.017 0.000 0.800 2 P CB 0.000 31.722 31.700 0.037 0.000 0.726 3 K N 0.215 120.665 120.400 0.083 0.000 2.103 3 K HA 0.081 4.398 4.320 -0.004 0.000 0.207 3 K C 0.413 177.033 176.600 0.034 0.000 1.048 3 K CA 1.631 57.941 56.287 0.038 0.000 0.930 3 K CB -0.188 32.427 32.500 0.191 0.000 0.716 3 K HN 0.327 nan 8.250 nan 0.000 0.444 4 V N 0.638 120.672 119.914 0.199 0.000 2.604 4 V HA 0.329 4.447 4.120 -0.004 0.000 0.305 4 V C -0.931 175.301 176.094 0.230 0.000 1.043 4 V CA -0.928 61.497 62.300 0.208 0.000 0.888 4 V CB 1.993 33.967 31.823 0.252 0.000 0.995 4 V HN 0.056 nan 8.190 nan 0.000 0.429 5 S N 3.264 119.071 115.700 0.179 0.000 2.438 5 S HA 0.532 4.999 4.470 -0.004 0.000 0.316 5 S C -0.345 174.348 174.600 0.155 0.000 1.084 5 S CA -0.465 57.874 58.200 0.232 0.000 1.107 5 S CB 1.405 64.782 63.200 0.295 0.000 0.981 5 S HN 0.460 nan 8.310 nan 0.000 0.466 6 V N 5.359 125.380 119.914 0.179 0.000 2.383 6 V HA 0.409 4.527 4.120 -0.004 0.000 0.275 6 V C -0.109 176.100 176.094 0.191 0.000 1.036 6 V CA -0.432 61.927 62.300 0.099 0.000 0.889 6 V CB 0.806 32.625 31.823 -0.007 0.000 0.985 6 V HN 0.770 nan 8.190 nan 0.000 0.459 7 I N 6.211 126.853 120.570 0.121 0.000 2.354 7 I HA 0.460 4.628 4.170 -0.004 0.000 0.286 7 I C -0.119 176.089 176.117 0.152 0.000 1.007 7 I CA -0.028 61.371 61.300 0.165 0.000 1.167 7 I CB 1.220 39.249 38.000 0.047 0.000 1.320 7 I HN 0.573 nan 8.210 nan 0.000 0.458 8 M N 6.806 126.490 119.600 0.140 0.000 2.436 8 M HA 0.523 5.001 4.480 -0.004 0.000 0.331 8 M C -0.597 175.751 176.300 0.079 0.000 1.135 8 M CA -0.258 55.093 55.300 0.084 0.000 0.987 8 M CB 2.086 34.701 32.600 0.025 0.000 1.687 8 M HN 0.619 nan 8.290 nan 0.000 0.445 9 T N 0.690 115.271 114.554 0.045 0.000 2.895 9 T HA 0.652 5.000 4.350 -0.004 0.000 0.283 9 T C -0.568 174.166 174.700 0.057 0.000 1.014 9 T CA -0.785 61.342 62.100 0.045 0.000 1.037 9 T CB 1.635 70.521 68.868 0.029 0.000 1.006 9 T HN 0.655 nan 8.240 nan 0.000 0.468 10 S N 1.577 117.339 115.700 0.104 0.000 2.575 10 S HA 0.592 5.059 4.470 -0.004 0.000 0.278 10 S C -2.071 172.665 174.600 0.226 0.000 1.139 10 S CA -0.750 57.531 58.200 0.135 0.000 0.954 10 S CB 1.156 64.444 63.200 0.146 0.000 1.054 10 S HN 0.874 nan 8.310 nan 0.000 0.483 11 Y N 4.814 125.140 120.300 0.043 0.000 2.294 11 Y HA 0.354 4.902 4.550 -0.003 0.000 0.329 11 Y C -0.180 175.738 175.900 0.030 0.000 1.135 11 Y CA -0.672 57.451 58.100 0.039 0.000 1.213 11 Y CB 0.453 38.932 38.460 0.032 0.000 1.141 11 Y HN 0.871 nan 8.280 nan 0.000 0.446 12 N N 3.647 122.146 118.700 -0.334 0.000 2.740 12 N HA -0.226 4.511 4.740 -0.004 0.000 0.248 12 N C -0.856 174.551 175.510 -0.173 0.000 1.062 12 N CA 1.168 53.993 53.050 -0.375 0.000 0.704 12 N CB -0.600 37.438 38.487 -0.749 0.000 0.968 12 N HN 0.734 nan 8.380 nan 0.000 0.547 13 K N -0.295 120.074 120.400 -0.053 0.000 3.082 13 K HA 0.200 4.517 4.320 -0.004 0.000 0.203 13 K C 1.135 177.721 176.600 -0.023 0.000 1.177 13 K CA 0.141 56.451 56.287 0.039 0.000 1.041 13 K CB 0.353 32.952 32.500 0.165 0.000 1.312 13 K HN 0.288 nan 8.250 nan 0.000 0.526 14 S N 0.057 115.701 115.700 -0.094 0.000 2.402 14 S HA -0.193 4.275 4.470 -0.004 0.000 0.233 14 S C 1.222 175.709 174.600 -0.188 0.000 1.030 14 S CA 1.259 59.395 58.200 -0.106 0.000 1.003 14 S CB -0.053 63.087 63.200 -0.099 0.000 0.813 14 S HN 0.341 nan 8.310 nan 0.000 0.477 15 D N -0.063 120.099 120.400 -0.397 0.000 2.347 15 D HA 0.067 4.705 4.640 -0.004 0.000 0.215 15 D C 0.616 176.519 176.300 -0.662 0.000 0.976 15 D CA 0.796 54.423 54.000 -0.620 0.000 0.884 15 D CB 0.018 40.254 40.800 -0.939 0.000 0.915 15 D HN 0.609 nan 8.370 nan 0.000 0.526 16 Y N -1.117 119.172 120.300 -0.019 0.000 2.512 16 Y HA 0.116 4.664 4.550 -0.004 0.000 0.268 16 Y C 1.924 177.809 175.900 -0.025 0.000 1.102 16 Y CA -0.335 57.753 58.100 -0.019 0.000 1.261 16 Y CB -0.306 38.148 38.460 -0.010 0.000 1.250 16 Y HN -0.227 nan 8.280 nan 0.000 0.506 17 V N 0.621 120.589 119.914 0.090 0.000 2.490 17 V HA -0.234 3.884 4.120 -0.004 0.000 0.250 17 V C 2.235 178.293 176.094 -0.060 0.000 1.061 17 V CA 2.051 64.365 62.300 0.024 0.000 1.064 17 V CB -0.590 31.249 31.823 0.027 0.000 0.670 17 V HN 0.386 nan 8.190 nan 0.000 0.461 18 A N 0.126 122.943 122.820 -0.005 0.000 1.902 18 A HA -0.259 4.058 4.320 -0.004 0.000 0.217 18 A C 2.206 179.736 177.584 -0.089 0.000 1.181 18 A CA 2.263 54.295 52.037 -0.009 0.000 0.623 18 A CB -0.617 18.526 19.000 0.238 0.000 0.818 18 A HN 0.603 nan 8.150 nan 0.000 0.443 19 K N 0.115 120.512 120.400 -0.004 0.000 2.097 19 K HA -0.041 4.276 4.320 -0.004 0.000 0.205 19 K C 2.131 178.707 176.600 -0.040 0.000 1.050 19 K CA 1.836 58.129 56.287 0.009 0.000 0.938 19 K CB -0.398 32.132 32.500 0.051 0.000 0.718 19 K HN 0.329 nan 8.250 nan 0.000 0.442 20 S N 0.491 116.154 115.700 -0.061 0.000 2.348 20 S HA -0.088 4.379 4.470 -0.004 0.000 0.221 20 S C 1.852 176.318 174.600 -0.224 0.000 1.033 20 S CA 1.612 59.745 58.200 -0.112 0.000 1.010 20 S CB -0.351 62.795 63.200 -0.090 0.000 0.891 20 S HN 0.305 nan 8.310 nan 0.000 0.442 21 I N 0.889 121.256 120.570 -0.337 0.000 2.226 21 I HA -0.173 3.994 4.170 -0.004 0.000 0.245 21 I C 2.661 178.543 176.117 -0.392 0.000 1.100 21 I CA 1.135 62.151 61.300 -0.474 0.000 1.374 21 I CB -0.433 37.032 38.000 -0.892 0.000 1.057 21 I HN 0.288 nan 8.210 nan 0.000 0.413 22 S N 0.511 115.993 115.700 -0.365 0.000 2.383 22 S HA -0.214 4.254 4.470 -0.004 0.000 0.229 22 S C 2.279 176.875 174.600 -0.006 0.000 1.030 22 S CA 1.942 60.093 58.200 -0.080 0.000 1.002 22 S CB -0.384 62.841 63.200 0.043 0.000 0.829 22 S HN 0.614 nan 8.310 nan 0.000 0.467 23 S N 0.782 116.463 115.700 -0.032 0.000 2.419 23 S HA -0.017 4.451 4.470 -0.004 0.000 0.233 23 S C 1.767 176.379 174.600 0.020 0.000 1.016 23 S CA 1.183 59.398 58.200 0.025 0.000 0.974 23 S CB -0.681 62.544 63.200 0.043 0.000 0.786 23 S HN 0.630 nan 8.310 nan 0.000 0.492 24 I N 1.086 121.594 120.570 -0.103 0.000 2.235 24 I HA -0.022 4.145 4.170 -0.004 0.000 0.241 24 I C 2.367 178.504 176.117 0.034 0.000 1.085 24 I CA 0.891 62.103 61.300 -0.146 0.000 1.378 24 I CB -0.393 37.402 38.000 -0.341 0.000 1.076 24 I HN 0.240 nan 8.210 nan 0.000 0.415 25 L N 0.670 121.966 121.223 0.123 0.000 2.187 25 L HA -0.169 4.168 4.340 -0.004 0.000 0.213 25 L C 2.331 179.353 176.870 0.253 0.000 1.100 25 L CA 1.468 56.480 54.840 0.285 0.000 0.765 25 L CB -0.632 41.556 42.059 0.215 0.000 0.904 25 L HN 0.388 nan 8.230 nan 0.000 0.437 26 S N -2.119 113.688 115.700 0.179 0.000 2.605 26 S HA 0.065 4.532 4.470 -0.004 0.000 0.217 26 S C 0.788 175.491 174.600 0.172 0.000 0.958 26 S CA -0.522 57.772 58.200 0.155 0.000 0.919 26 S CB -0.090 63.181 63.200 0.119 0.000 0.780 26 S HN 0.251 nan 8.310 nan 0.000 0.507 27 Q N 2.343 122.277 119.800 0.223 0.000 2.349 27 Q HA 0.033 4.370 4.340 -0.004 0.000 0.287 27 Q C 1.582 177.720 176.000 0.229 0.000 1.044 27 Q CA 0.945 56.887 55.803 0.233 0.000 0.918 27 Q CB 0.729 29.627 28.738 0.267 0.000 1.242 27 Q HN 0.658 nan 8.270 nan 0.000 0.405 28 T N -0.431 114.236 114.554 0.189 0.000 2.788 28 T HA -0.144 4.203 4.350 -0.004 0.000 0.268 28 T C 0.722 175.535 174.700 0.188 0.000 1.044 28 T CA 0.650 62.844 62.100 0.157 0.000 1.139 28 T CB -0.118 68.829 68.868 0.131 0.000 0.867 28 T HN 0.416 nan 8.240 nan 0.000 0.454 29 F N 3.291 123.323 119.950 0.136 0.000 2.438 29 F HA 0.431 4.955 4.527 -0.005 0.000 0.360 29 F C 1.282 177.248 175.800 0.276 0.000 1.118 29 F CA -0.725 57.371 58.000 0.161 0.000 1.164 29 F CB 0.952 40.039 39.000 0.147 0.000 1.131 29 F HN 0.174 nan 8.300 nan 0.000 0.527 30 S N 1.492 117.026 115.700 -0.278 0.000 2.523 30 S HA 0.050 4.518 4.470 -0.004 0.000 0.217 30 S C 0.425 174.768 174.600 -0.428 0.000 0.996 30 S CA -0.201 57.894 58.200 -0.176 0.000 0.921 30 S CB -0.236 62.846 63.200 -0.196 0.000 0.829 30 S HN 0.629 nan 8.310 nan 0.000 0.495 31 D N 1.860 121.937 120.400 -0.540 0.000 2.713 31 D HA 0.357 4.994 4.640 -0.004 0.000 0.229 31 D C -0.508 175.879 176.300 0.146 0.000 1.136 31 D CA -0.506 53.322 54.000 -0.287 0.000 1.010 31 D CB -0.760 39.832 40.800 -0.347 0.000 1.084 31 D HN 0.465 nan 8.370 nan 0.000 0.495 32 F N -0.735 119.261 119.950 0.077 0.000 2.629 32 F HA 0.595 5.119 4.527 -0.005 0.000 0.316 32 F C -0.748 175.068 175.800 0.026 0.000 1.081 32 F CA -1.400 56.667 58.000 0.112 0.000 0.954 32 F CB 0.824 39.931 39.000 0.178 0.000 1.337 32 F HN -0.031 nan 8.300 nan 0.000 0.474 33 E N 1.762 122.126 120.200 0.275 0.000 2.191 33 E HA 0.580 4.928 4.350 -0.004 0.000 0.274 33 E C -1.826 174.907 176.600 0.221 0.000 0.948 33 E CA -1.104 55.351 56.400 0.091 0.000 0.802 33 E CB 2.593 32.216 29.700 -0.128 0.000 1.137 33 E HN 0.737 nan 8.360 nan 0.000 0.397 34 L N 3.612 124.924 121.223 0.150 0.000 2.295 34 L HA 0.407 4.744 4.340 -0.004 0.000 0.281 34 L C -1.660 175.205 176.870 -0.009 0.000 1.018 34 L CA -0.535 54.381 54.840 0.126 0.000 0.841 34 L CB 0.267 42.455 42.059 0.214 0.000 1.218 34 L HN 0.538 nan 8.230 nan 0.000 0.424 35 F N 6.042 126.081 119.950 0.148 0.000 2.444 35 F HA 0.360 4.885 4.527 -0.004 0.000 0.360 35 F C 0.491 176.375 175.800 0.139 0.000 1.106 35 F CA 0.006 58.103 58.000 0.161 0.000 1.170 35 F CB 0.477 39.538 39.000 0.101 0.000 1.113 35 F HN 0.300 nan 8.300 nan 0.000 0.521 36 I N 5.787 126.557 120.570 0.335 0.000 2.307 36 I HA 0.197 4.364 4.170 -0.004 0.000 0.287 36 I C -0.515 175.731 176.117 0.214 0.000 1.054 36 I CA -0.400 61.068 61.300 0.281 0.000 1.218 36 I CB 0.560 38.776 38.000 0.360 0.000 1.398 36 I HN 0.357 nan 8.210 nan 0.000 0.475 37 M N 5.001 124.692 119.600 0.151 0.000 2.365 37 M HA 0.256 4.734 4.480 -0.004 0.000 0.350 37 M C -0.453 175.875 176.300 0.047 0.000 1.274 37 M CA -0.447 54.890 55.300 0.062 0.000 1.252 37 M CB -0.035 32.583 32.600 0.030 0.000 1.297 37 M HN 0.377 nan 8.290 nan 0.000 0.438 38 D N 1.172 121.570 120.400 -0.004 0.000 2.210 38 D HA 0.113 4.751 4.640 -0.004 0.000 0.249 38 D C -0.120 176.223 176.300 0.072 0.000 1.078 38 D CA -0.066 53.991 54.000 0.094 0.000 0.875 38 D CB 1.192 42.118 40.800 0.210 0.000 1.175 38 D HN 0.362 nan 8.370 nan 0.000 0.440 39 D N 2.539 123.022 120.400 0.139 0.000 2.889 39 D HA 0.081 4.718 4.640 -0.004 0.000 0.243 39 D C -0.530 175.856 176.300 0.142 0.000 1.270 39 D CA -0.200 53.849 54.000 0.083 0.000 0.838 39 D CB -0.802 39.985 40.800 -0.021 0.000 1.040 39 D HN 0.424 nan 8.370 nan 0.000 0.480 40 N N 0.016 118.814 118.700 0.163 0.000 2.753 40 N HA -0.190 4.548 4.740 -0.004 0.000 0.252 40 N C -0.892 174.765 175.510 0.245 0.000 1.071 40 N CA 0.358 53.511 53.050 0.173 0.000 0.690 40 N CB -1.253 37.308 38.487 0.123 0.000 0.906 40 N HN -0.003 nan 8.380 nan 0.000 0.552 41 S N 0.468 116.309 115.700 0.235 0.000 2.617 41 S HA 0.285 4.752 4.470 -0.004 0.000 0.259 41 S C 0.853 175.494 174.600 0.069 0.000 1.301 41 S CA -0.314 57.969 58.200 0.138 0.000 0.984 41 S CB 0.445 63.696 63.200 0.085 0.000 0.954 41 S HN 0.699 nan 8.310 nan 0.000 0.572 42 N N 0.769 119.461 118.700 -0.014 0.000 2.326 42 N HA 0.020 4.757 4.740 -0.004 0.000 0.239 42 N C 0.787 176.300 175.510 0.005 0.000 1.301 42 N CA -0.280 52.765 53.050 -0.008 0.000 0.909 42 N CB 0.088 38.547 38.487 -0.046 0.000 1.156 42 N HN 0.789 nan 8.380 nan 0.000 0.462 43 E N -0.395 119.807 120.200 0.003 0.000 2.070 43 E HA -0.351 3.997 4.350 -0.004 0.000 0.197 43 E C 1.362 177.956 176.600 -0.009 0.000 1.004 43 E CA 1.442 57.843 56.400 0.003 0.000 0.805 43 E CB -0.111 29.588 29.700 -0.002 0.000 0.744 43 E HN 0.780 nan 8.360 nan 0.000 0.451 44 E N -0.757 119.429 120.200 -0.022 0.000 2.097 44 E HA -0.195 4.152 4.350 -0.004 0.000 0.196 44 E C 1.879 178.463 176.600 -0.027 0.000 1.000 44 E CA 1.876 58.257 56.400 -0.032 0.000 0.804 44 E CB 0.024 29.696 29.700 -0.047 0.000 0.740 44 E HN 0.273 nan 8.360 nan 0.000 0.454 45 T N 1.205 115.745 114.554 -0.023 0.000 2.770 45 T HA -0.080 4.268 4.350 -0.004 0.000 0.263 45 T C 1.899 176.616 174.700 0.028 0.000 1.039 45 T CA 0.927 63.025 62.100 -0.004 0.000 1.142 45 T CB -0.180 68.681 68.868 -0.012 0.000 0.868 45 T HN 0.147 nan 8.240 nan 0.000 0.435 46 L N 1.346 122.590 121.223 0.035 0.000 2.042 46 L HA -0.146 4.192 4.340 -0.004 0.000 0.210 46 L C 2.580 179.446 176.870 -0.007 0.000 1.076 46 L CA 1.187 56.050 54.840 0.039 0.000 0.749 46 L CB -0.634 41.459 42.059 0.055 0.000 0.893 46 L HN 0.322 nan 8.230 nan 0.000 0.432 47 N N -0.406 118.287 118.700 -0.011 0.000 2.270 47 N HA -0.112 4.625 4.740 -0.004 0.000 0.181 47 N C 1.831 177.327 175.510 -0.023 0.000 1.016 47 N CA 1.061 54.094 53.050 -0.029 0.000 0.870 47 N CB 0.095 38.565 38.487 -0.030 0.000 0.979 47 N HN 0.164 nan 8.380 nan 0.000 0.431 48 V N 1.598 121.517 119.914 0.007 0.000 2.427 48 V HA -0.124 3.993 4.120 -0.004 0.000 0.248 48 V C 2.205 178.388 176.094 0.148 0.000 1.051 48 V CA 1.069 63.401 62.300 0.054 0.000 1.048 48 V CB -0.214 31.644 31.823 0.058 0.000 0.666 48 V HN 0.203 nan 8.190 nan 0.000 0.456 49 I N -0.504 120.136 120.570 0.117 0.000 2.406 49 I HA -0.167 4.001 4.170 -0.004 0.000 0.249 49 I C 2.663 178.832 176.117 0.087 0.000 1.122 49 I CA 1.085 62.493 61.300 0.180 0.000 1.431 49 I CB -0.386 37.654 38.000 0.067 0.000 1.087 49 I HN 0.202 nan 8.210 nan 0.000 0.424 50 R N 1.336 121.795 120.500 -0.070 0.000 2.159 50 R HA -0.228 4.110 4.340 -0.004 0.000 0.249 50 R C -0.542 175.662 176.300 -0.160 0.000 1.136 50 R CA 2.452 58.458 56.100 -0.156 0.000 0.951 50 R CB -1.379 28.841 30.300 -0.133 0.000 0.876 50 R HN 0.229 nan 8.270 nan 0.000 0.440 51 P HA -0.125 nan 4.420 nan 0.000 0.218 51 P C 0.673 177.775 177.300 -0.330 0.000 1.148 51 P CA 1.297 64.207 63.100 -0.316 0.000 0.822 51 P CB -0.121 31.291 31.700 -0.481 0.000 0.784 52 F N -0.964 118.942 119.950 -0.073 0.000 2.451 52 F HA -0.024 4.500 4.527 -0.005 0.000 0.299 52 F C 2.078 177.843 175.800 -0.059 0.000 1.101 52 F CA 0.729 58.700 58.000 -0.048 0.000 1.436 52 F CB -1.183 37.800 39.000 -0.028 0.000 1.074 52 F HN -0.169 nan 8.300 nan 0.000 0.553 53 L N -0.253 120.988 121.223 0.029 0.000 2.362 53 L HA -0.174 4.163 4.340 -0.004 0.000 0.219 53 L C 1.756 178.611 176.870 -0.026 0.000 1.134 53 L CA 0.695 55.515 54.840 -0.033 0.000 0.807 53 L CB -0.690 41.271 42.059 -0.163 0.000 0.927 53 L HN 0.188 nan 8.230 nan 0.000 0.447 54 N N -0.159 118.518 118.700 -0.038 0.000 2.520 54 N HA -0.110 4.627 4.740 -0.004 0.000 0.185 54 N C 0.617 176.117 175.510 -0.017 0.000 1.068 54 N CA 0.615 53.641 53.050 -0.041 0.000 0.911 54 N CB -0.126 38.321 38.487 -0.067 0.000 0.961 54 N HN 0.342 nan 8.380 nan 0.000 0.446 55 D N 1.303 121.714 120.400 0.018 0.000 2.317 55 D HA 0.002 4.640 4.640 -0.004 0.000 0.252 55 D C 0.707 177.005 176.300 -0.002 0.000 1.174 55 D CA -0.351 53.664 54.000 0.025 0.000 0.866 55 D CB 0.631 41.483 40.800 0.086 0.000 1.127 55 D HN 0.169 nan 8.370 nan 0.000 0.467 56 N N 3.429 122.110 118.700 -0.032 0.000 2.519 56 N HA -0.166 4.571 4.740 -0.004 0.000 0.186 56 N C 1.082 176.550 175.510 -0.069 0.000 1.062 56 N CA 0.881 53.902 53.050 -0.049 0.000 0.910 56 N CB -0.095 38.358 38.487 -0.057 0.000 0.958 56 N HN 0.341 nan 8.380 nan 0.000 0.445 57 R N -0.237 120.213 120.500 -0.083 0.000 2.276 57 R HA 0.216 4.554 4.340 -0.004 0.000 0.196 57 R C -0.285 175.988 176.300 -0.045 0.000 0.961 57 R CA 0.000 56.032 56.100 -0.115 0.000 1.024 57 R CB 0.379 30.528 30.300 -0.251 0.000 0.940 57 R HN 0.081 nan 8.270 nan 0.000 0.480 58 V N 2.238 122.154 119.914 0.003 0.000 2.498 58 V HA 0.181 4.299 4.120 -0.004 0.000 0.279 58 V C 0.321 176.418 176.094 0.006 0.000 1.048 58 V CA -0.316 62.006 62.300 0.038 0.000 0.967 58 V CB 1.288 33.167 31.823 0.094 0.000 0.988 58 V HN 0.194 nan 8.190 nan 0.000 0.473 59 R N 4.628 125.113 120.500 -0.024 0.000 2.287 59 R HA 0.366 4.703 4.340 -0.004 0.000 0.316 59 R C -1.014 175.393 176.300 0.179 0.000 1.050 59 R CA -0.392 55.714 56.100 0.009 0.000 0.983 59 R CB 1.242 31.448 30.300 -0.156 0.000 1.140 59 R HN 0.620 nan 8.270 nan 0.000 0.528 60 F N 3.400 123.281 119.950 -0.114 0.000 2.404 60 F HA 0.360 4.885 4.527 -0.004 0.000 0.345 60 F C -1.047 174.542 175.800 -0.353 0.000 1.110 60 F CA -0.566 57.389 58.000 -0.075 0.000 1.130 60 F CB 0.547 39.514 39.000 -0.056 0.000 1.129 60 F HN 0.329 nan 8.300 nan 0.000 0.500 61 Y N 4.333 124.244 120.300 -0.650 0.000 2.406 61 Y HA 0.362 4.909 4.550 -0.004 0.000 0.340 61 Y C -0.525 174.924 175.900 -0.751 0.000 0.975 61 Y CA -0.863 56.928 58.100 -0.514 0.000 1.056 61 Y CB 1.796 40.158 38.460 -0.163 0.000 1.210 61 Y HN 0.529 nan 8.280 nan 0.000 0.448 62 Q N 2.539 122.074 119.800 -0.441 0.000 2.333 62 Q HA 0.506 4.843 4.340 -0.004 0.000 0.268 62 Q C -0.356 175.617 176.000 -0.045 0.000 1.007 62 Q CA -0.697 54.966 55.803 -0.234 0.000 0.810 62 Q CB 1.456 30.142 28.738 -0.087 0.000 1.264 62 Q HN 0.855 nan 8.270 nan 0.000 0.452 63 S N 2.019 117.713 115.700 -0.011 0.000 2.626 63 S HA 0.083 4.550 4.470 -0.004 0.000 0.257 63 S C 0.362 174.982 174.600 0.033 0.000 1.288 63 S CA 0.218 58.426 58.200 0.012 0.000 0.980 63 S CB 0.634 63.836 63.200 0.004 0.000 0.975 63 S HN 0.780 nan 8.310 nan 0.000 0.577 64 D N -0.931 119.488 120.400 0.031 0.000 2.431 64 D HA 0.195 4.832 4.640 -0.004 0.000 0.213 64 D C 0.340 176.663 176.300 0.039 0.000 1.130 64 D CA -0.474 53.550 54.000 0.040 0.000 0.834 64 D CB -0.379 40.442 40.800 0.035 0.000 0.985 64 D HN 0.406 nan 8.370 nan 0.000 0.504 65 I N 1.241 121.829 120.570 0.031 0.000 2.845 65 I HA 0.103 4.271 4.170 -0.004 0.000 0.296 65 I C 0.419 176.562 176.117 0.044 0.000 1.216 65 I CA 0.683 61.998 61.300 0.025 0.000 1.438 65 I CB 0.366 38.364 38.000 -0.002 0.000 1.342 65 I HN 0.065 nan 8.210 nan 0.000 0.577 66 S N 3.482 119.209 115.700 0.045 0.000 2.562 66 S HA 0.674 5.142 4.470 -0.004 0.000 0.274 66 S C -0.430 174.206 174.600 0.060 0.000 1.160 66 S CA 0.257 58.493 58.200 0.061 0.000 0.933 66 S CB 1.366 64.601 63.200 0.058 0.000 1.100 66 S HN 1.374 nan 8.310 nan 0.000 0.468 67 G N 1.980 110.825 108.800 0.076 0.000 2.699 67 G HA2 -0.104 3.853 3.960 -0.004 0.000 0.686 67 G HA3 -0.104 3.853 3.960 -0.004 0.000 0.686 67 G C 0.557 175.510 174.900 0.088 0.000 1.301 67 G CA -0.240 44.905 45.100 0.075 0.000 0.816 67 G HN 1.517 nan 8.290 nan 0.000 0.595 68 V N 1.233 121.200 119.914 0.087 0.000 2.343 68 V HA -0.104 4.014 4.120 -0.004 0.000 0.247 68 V C 2.850 178.972 176.094 0.046 0.000 1.051 68 V CA 3.046 65.401 62.300 0.092 0.000 1.036 68 V CB -0.379 31.484 31.823 0.066 0.000 0.654 68 V HN 0.871 nan 8.190 nan 0.000 0.451 69 K N 0.060 120.478 120.400 0.030 0.000 1.991 69 K HA -0.243 4.074 4.320 -0.004 0.000 0.212 69 K C 2.066 178.682 176.600 0.027 0.000 1.049 69 K CA 2.479 58.774 56.287 0.014 0.000 0.932 69 K CB -0.403 32.105 32.500 0.013 0.000 0.717 69 K HN 0.677 nan 8.250 nan 0.000 0.441 70 E N -0.082 120.141 120.200 0.038 0.000 2.110 70 E HA -0.139 4.208 4.350 -0.004 0.000 0.193 70 E C 2.111 178.750 176.600 0.066 0.000 0.988 70 E CA 0.722 57.146 56.400 0.040 0.000 0.804 70 E CB 0.006 29.725 29.700 0.033 0.000 0.745 70 E HN 0.248 nan 8.360 nan 0.000 0.458 71 R N 0.224 120.786 120.500 0.103 0.000 2.235 71 R HA -0.043 4.295 4.340 -0.004 0.000 0.213 71 R C 2.003 178.476 176.300 0.287 0.000 1.059 71 R CA 1.466 57.686 56.100 0.199 0.000 0.997 71 R CB -0.116 30.352 30.300 0.280 0.000 0.884 71 R HN 0.267 nan 8.270 nan 0.000 0.462 72 T N -3.577 111.043 114.554 0.111 0.000 3.044 72 T HA 0.099 4.447 4.350 -0.004 0.000 0.260 72 T C 1.460 176.192 174.700 0.054 0.000 1.019 72 T CA -0.165 61.941 62.100 0.011 0.000 0.921 72 T CB 0.580 69.311 68.868 -0.229 0.000 1.053 72 T HN -0.012 nan 8.240 nan 0.000 0.533 73 E N 2.096 122.327 120.200 0.052 0.000 2.106 73 E HA 0.032 4.379 4.350 -0.004 0.000 0.192 73 E C 0.278 176.890 176.600 0.021 0.000 0.984 73 E CA 1.022 57.436 56.400 0.024 0.000 0.806 73 E CB 0.129 29.838 29.700 0.014 0.000 0.750 73 E HN 0.623 nan 8.360 nan 0.000 0.458 74 K N -1.307 119.109 120.400 0.027 0.000 2.480 74 K HA 0.360 4.678 4.320 -0.004 0.000 0.258 74 K C -1.077 175.421 176.600 -0.170 0.000 0.990 74 K CA -0.722 55.531 56.287 -0.057 0.000 0.857 74 K CB 1.760 34.207 32.500 -0.089 0.000 1.384 74 K HN -0.300 nan 8.250 nan 0.000 0.446 75 T N 2.921 117.210 114.554 -0.442 0.000 2.775 75 T HA 0.054 4.402 4.350 -0.004 0.000 0.281 75 T C 1.152 175.403 174.700 -0.749 0.000 0.908 75 T CA -0.212 61.249 62.100 -1.065 0.000 1.123 75 T CB 0.128 68.439 68.868 -0.929 0.000 0.879 75 T HN 0.330 nan 8.240 nan 0.000 0.547 76 R N 2.470 122.655 120.500 -0.525 0.000 2.083 76 R HA -0.134 4.203 4.340 -0.004 0.000 0.237 76 R C 2.133 178.302 176.300 -0.218 0.000 1.137 76 R CA 1.736 57.708 56.100 -0.214 0.000 0.951 76 R CB -0.816 29.469 30.300 -0.025 0.000 0.851 76 R HN 0.890 nan 8.270 nan 0.000 0.434 77 Y N -0.869 119.341 120.300 -0.150 0.000 2.224 77 Y HA 0.074 4.621 4.550 -0.004 0.000 0.289 77 Y C 2.279 178.036 175.900 -0.238 0.000 1.146 77 Y CA 0.607 58.615 58.100 -0.152 0.000 1.182 77 Y CB -0.943 37.455 38.460 -0.103 0.000 0.983 77 Y HN -0.026 nan 8.280 nan 0.000 0.524 78 A N 1.584 124.060 122.820 -0.574 0.000 1.902 78 A HA -0.044 4.274 4.320 -0.004 0.000 0.217 78 A C 2.529 179.961 177.584 -0.254 0.000 1.181 78 A CA 2.012 53.843 52.037 -0.344 0.000 0.623 78 A CB -1.410 17.451 19.000 -0.232 0.000 0.818 78 A HN 0.642 nan 8.150 nan 0.000 0.443 79 A N -0.149 122.532 122.820 -0.231 0.000 1.908 79 A HA -0.080 4.237 4.320 -0.004 0.000 0.218 79 A C 2.180 179.672 177.584 -0.154 0.000 1.181 79 A CA 1.574 53.519 52.037 -0.153 0.000 0.627 79 A CB -0.628 18.295 19.000 -0.129 0.000 0.818 79 A HN 0.484 nan 8.150 nan 0.000 0.445 80 L N -0.849 120.277 121.223 -0.163 0.000 2.046 80 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 80 L C 2.522 179.262 176.870 -0.217 0.000 1.077 80 L CA 1.279 56.028 54.840 -0.151 0.000 0.747 80 L CB -0.563 41.440 42.059 -0.093 0.000 0.896 80 L HN 0.369 nan 8.230 nan 0.000 0.432 81 I N -0.010 120.376 120.570 -0.307 0.000 2.179 81 I HA -0.294 3.874 4.170 -0.004 0.000 0.242 81 I C 2.276 178.186 176.117 -0.346 0.000 1.088 81 I CA 1.124 62.160 61.300 -0.440 0.000 1.357 81 I CB -0.418 37.003 38.000 -0.965 0.000 1.051 81 I HN 0.319 nan 8.210 nan 0.000 0.409 82 N N 0.524 119.076 118.700 -0.246 0.000 2.137 82 N HA -0.262 4.475 4.740 -0.004 0.000 0.190 82 N C 1.778 177.247 175.510 -0.069 0.000 1.017 82 N CA 1.245 54.270 53.050 -0.042 0.000 0.859 82 N CB -0.387 38.126 38.487 0.044 0.000 1.002 82 N HN 0.457 nan 8.380 nan 0.000 0.428 83 Q N 0.187 119.899 119.800 -0.146 0.000 2.050 83 Q HA -0.069 4.269 4.340 -0.004 0.000 0.202 83 Q C 1.865 177.668 176.000 -0.328 0.000 0.980 83 Q CA 1.623 57.310 55.803 -0.192 0.000 0.840 83 Q CB -0.069 28.549 28.738 -0.200 0.000 0.898 83 Q HN 0.393 nan 8.270 nan 0.000 0.424 84 A N 0.709 123.264 122.820 -0.442 0.000 1.902 84 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 84 A C 1.982 179.171 177.584 -0.657 0.000 1.181 84 A CA 1.191 52.752 52.037 -0.792 0.000 0.623 84 A CB -0.685 17.840 19.000 -0.791 0.000 0.818 84 A HN 0.454 nan 8.150 nan 0.000 0.443 85 I N -0.630 119.716 120.570 -0.374 0.000 2.194 85 I HA -0.300 3.868 4.170 -0.004 0.000 0.246 85 I C 2.498 178.533 176.117 -0.138 0.000 1.093 85 I CA 1.906 63.051 61.300 -0.259 0.000 1.355 85 I CB -0.277 37.516 38.000 -0.346 0.000 1.046 85 I HN 0.463 nan 8.210 nan 0.000 0.413 86 E N 0.318 120.460 120.200 -0.096 0.000 2.268 86 E HA -0.163 4.184 4.350 -0.004 0.000 0.195 86 E C 2.084 178.674 176.600 -0.017 0.000 0.995 86 E CA 0.904 57.310 56.400 0.010 0.000 0.836 86 E CB 0.112 29.828 29.700 0.026 0.000 0.763 86 E HN 0.460 nan 8.360 nan 0.000 0.491 87 M N -0.246 119.278 119.600 -0.126 0.000 2.441 87 M HA 0.198 4.675 4.480 -0.004 0.000 0.244 87 M C 0.430 176.804 176.300 0.123 0.000 1.122 87 M CA -0.307 54.976 55.300 -0.027 0.000 1.041 87 M CB 0.807 33.364 32.600 -0.073 0.000 1.438 87 M HN -0.046 nan 8.290 nan 0.000 0.484 88 A N 1.216 124.064 122.820 0.047 0.000 2.425 88 A HA 0.133 4.450 4.320 -0.004 0.000 0.249 88 A C 0.624 178.296 177.584 0.148 0.000 1.084 88 A CA -0.088 52.086 52.037 0.229 0.000 0.781 88 A CB 0.242 19.345 19.000 0.171 0.000 1.019 88 A HN 0.501 nan 8.150 nan 0.000 0.490 89 E N 2.016 122.307 120.200 0.152 0.000 2.489 89 E HA 0.135 4.482 4.350 -0.004 0.000 0.204 89 E C 0.977 177.564 176.600 -0.022 0.000 1.006 89 E CA 0.167 56.580 56.400 0.022 0.000 0.936 89 E CB 0.544 30.267 29.700 0.039 0.000 1.002 89 E HN 0.768 nan 8.360 nan 0.000 0.488 90 G N 1.509 110.336 108.800 0.045 0.000 2.467 90 G HA2 -0.057 3.900 3.960 -0.004 0.000 0.257 90 G HA3 -0.057 3.900 3.960 -0.004 0.000 0.257 90 G C 0.424 175.311 174.900 -0.022 0.000 1.227 90 G CA -0.295 44.821 45.100 0.027 0.000 0.835 90 G HN 0.078 nan 8.290 nan 0.000 0.556 91 E N 0.291 120.435 120.200 -0.094 0.000 2.107 91 E HA -0.079 4.268 4.350 -0.004 0.000 0.191 91 E C -0.337 176.311 176.600 0.080 0.000 0.982 91 E CA 0.686 57.015 56.400 -0.117 0.000 0.809 91 E CB 0.019 29.510 29.700 -0.348 0.000 0.756 91 E HN 0.446 nan 8.360 nan 0.000 0.459 92 Y N -0.047 120.265 120.300 0.020 0.000 2.446 92 Y HA 0.412 4.959 4.550 -0.005 0.000 0.338 92 Y C 0.213 176.053 175.900 -0.100 0.000 1.055 92 Y CA -1.621 56.450 58.100 -0.047 0.000 1.101 92 Y CB 1.227 39.635 38.460 -0.087 0.000 1.221 92 Y HN -0.100 nan 8.280 nan 0.000 0.460 93 I N 1.677 122.174 120.570 -0.123 0.000 2.509 93 I HA 0.516 4.684 4.170 -0.004 0.000 0.293 93 I C 0.038 175.840 176.117 -0.527 0.000 1.020 93 I CA -0.493 60.599 61.300 -0.346 0.000 1.088 93 I CB 1.799 39.495 38.000 -0.506 0.000 1.267 93 I HN 0.585 nan 8.210 nan 0.000 0.430 94 T N 5.089 119.353 114.554 -0.482 0.000 2.868 94 T HA 0.686 5.034 4.350 -0.004 0.000 0.306 94 T C -1.619 172.804 174.700 -0.462 0.000 1.224 94 T CA -0.305 61.552 62.100 -0.405 0.000 1.012 94 T CB 1.179 69.978 68.868 -0.115 0.000 1.221 94 T HN 0.255 nan 8.240 nan 0.000 0.499 95 Y N 0.712 121.166 120.300 0.256 0.000 2.468 95 Y HA 0.813 5.360 4.550 -0.005 0.000 0.342 95 Y C 0.437 176.555 175.900 0.363 0.000 1.021 95 Y CA -0.816 57.456 58.100 0.287 0.000 1.079 95 Y CB 2.101 40.755 38.460 0.323 0.000 1.226 95 Y HN 0.884 nan 8.280 nan 0.000 0.460 96 A N 0.890 123.926 122.820 0.360 0.000 2.566 96 A HA 0.906 5.224 4.320 -0.004 0.000 0.292 96 A C -0.620 177.004 177.584 0.066 0.000 1.112 96 A CA -0.485 51.643 52.037 0.152 0.000 0.707 96 A CB 1.534 20.426 19.000 -0.180 0.000 1.302 96 A HN 0.775 nan 8.150 nan 0.000 0.409 97 T N -2.284 112.258 114.554 -0.020 0.000 2.865 97 T HA 0.537 4.884 4.350 -0.004 0.000 0.294 97 T C -0.096 174.570 174.700 -0.057 0.000 1.119 97 T CA 0.126 62.184 62.100 -0.070 0.000 1.007 97 T CB 1.507 70.280 68.868 -0.159 0.000 1.225 97 T HN 0.625 nan 8.240 nan 0.000 0.515 98 D N -0.117 120.264 120.400 -0.033 0.000 2.371 98 D HA -0.013 4.624 4.640 -0.004 0.000 0.221 98 D C 0.650 176.966 176.300 0.027 0.000 0.986 98 D CA 0.521 54.522 54.000 0.001 0.000 0.899 98 D CB -0.284 40.539 40.800 0.039 0.000 0.902 98 D HN 0.737 nan 8.370 nan 0.000 0.530 99 D N -1.046 119.346 120.400 -0.013 0.000 2.501 99 D HA 0.039 4.676 4.640 -0.004 0.000 0.224 99 D C -0.123 176.162 176.300 -0.026 0.000 1.202 99 D CA -0.590 53.383 54.000 -0.044 0.000 0.829 99 D CB -0.509 40.215 40.800 -0.127 0.000 1.023 99 D HN 0.098 nan 8.370 nan 0.000 0.499 100 N N 0.835 119.537 118.700 0.004 0.000 2.238 100 N HA 0.284 5.022 4.740 -0.004 0.000 0.302 100 N C -1.294 174.260 175.510 0.072 0.000 1.072 100 N CA -0.470 52.610 53.050 0.049 0.000 0.792 100 N CB 1.824 40.355 38.487 0.072 0.000 1.425 100 N HN -0.165 nan 8.380 nan 0.000 0.478 101 I N 3.361 124.013 120.570 0.136 0.000 2.378 101 I HA 0.272 4.440 4.170 -0.004 0.000 0.291 101 I C -0.568 175.711 176.117 0.270 0.000 0.992 101 I CA -0.547 60.850 61.300 0.161 0.000 1.154 101 I CB 0.727 38.848 38.000 0.203 0.000 1.315 101 I HN 0.458 nan 8.210 nan 0.000 0.448 102 Y N 5.309 125.635 120.300 0.043 0.000 2.335 102 Y HA 0.263 4.810 4.550 -0.004 0.000 0.331 102 Y C 0.808 176.736 175.900 0.046 0.000 1.094 102 Y CA -0.978 57.141 58.100 0.033 0.000 1.253 102 Y CB 0.743 39.203 38.460 0.001 0.000 1.203 102 Y HN 0.350 nan 8.280 nan 0.000 0.508 103 M N 5.995 125.687 119.600 0.153 0.000 2.243 103 M HA 0.095 4.572 4.480 -0.004 0.000 0.341 103 M C -1.212 175.149 176.300 0.102 0.000 1.130 103 M CA -1.839 53.526 55.300 0.109 0.000 1.162 103 M CB 0.217 32.855 32.600 0.064 0.000 1.497 103 M HN 0.312 nan 8.290 nan 0.000 0.456 104 P HA -0.152 nan 4.420 nan 0.000 0.217 104 P C 0.319 177.676 177.300 0.095 0.000 1.148 104 P CA 1.476 64.639 63.100 0.104 0.000 0.828 104 P CB 0.197 31.952 31.700 0.091 0.000 0.783 105 D N -1.984 118.455 120.400 0.066 0.000 2.342 105 D HA 0.055 4.692 4.640 -0.004 0.000 0.221 105 D C 1.804 178.113 176.300 0.015 0.000 1.101 105 D CA -0.043 53.991 54.000 0.057 0.000 0.837 105 D CB -0.181 40.645 40.800 0.044 0.000 0.938 105 D HN 0.113 nan 8.370 nan 0.000 0.508 106 R N 0.740 121.227 120.500 -0.020 0.000 2.122 106 R HA -0.142 4.195 4.340 -0.004 0.000 0.236 106 R C 2.075 178.295 176.300 -0.135 0.000 1.129 106 R CA 1.248 57.275 56.100 -0.123 0.000 0.925 106 R CB -0.267 29.866 30.300 -0.279 0.000 0.850 106 R HN 0.136 nan 8.270 nan 0.000 0.431 107 L N 0.490 121.660 121.223 -0.088 0.000 2.046 107 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 107 L C 2.577 179.343 176.870 -0.174 0.000 1.077 107 L CA 0.689 55.463 54.840 -0.110 0.000 0.747 107 L CB -0.588 41.503 42.059 0.053 0.000 0.896 107 L HN 0.313 nan 8.230 nan 0.000 0.432 108 L N 0.340 121.567 121.223 0.006 0.000 1.989 108 L HA -0.245 4.093 4.340 -0.004 0.000 0.211 108 L C 2.511 179.349 176.870 -0.054 0.000 1.071 108 L CA 1.934 56.795 54.840 0.034 0.000 0.749 108 L CB -0.543 41.609 42.059 0.155 0.000 0.890 108 L HN 0.114 nan 8.230 nan 0.000 0.431 109 K N -1.389 118.982 120.400 -0.049 0.000 2.097 109 K HA -0.113 4.204 4.320 -0.004 0.000 0.205 109 K C 2.043 178.585 176.600 -0.097 0.000 1.050 109 K CA 1.708 57.961 56.287 -0.057 0.000 0.938 109 K CB -0.211 32.261 32.500 -0.047 0.000 0.718 109 K HN 0.363 nan 8.250 nan 0.000 0.442 110 M N 0.305 119.821 119.600 -0.140 0.000 2.123 110 M HA -0.137 4.341 4.480 -0.004 0.000 0.263 110 M C 2.234 178.414 176.300 -0.200 0.000 1.069 110 M CA 1.201 56.397 55.300 -0.174 0.000 1.133 110 M CB -0.219 32.264 32.600 -0.195 0.000 1.356 110 M HN -0.076 nan 8.290 nan 0.000 0.415 111 V N 0.540 120.322 119.914 -0.220 0.000 2.332 111 V HA -0.289 3.828 4.120 -0.004 0.000 0.248 111 V C 2.351 178.413 176.094 -0.054 0.000 1.055 111 V CA 1.881 64.091 62.300 -0.150 0.000 1.038 111 V CB -0.710 30.836 31.823 -0.463 0.000 0.651 111 V HN 0.433 nan 8.190 nan 0.000 0.450 112 R N -0.437 120.021 120.500 -0.071 0.000 2.096 112 R HA -0.216 4.121 4.340 -0.004 0.000 0.235 112 R C 2.353 178.642 176.300 -0.020 0.000 1.127 112 R CA 1.720 57.807 56.100 -0.021 0.000 0.968 112 R CB -0.255 30.038 30.300 -0.012 0.000 0.861 112 R HN 0.515 nan 8.270 nan 0.000 0.440 113 E N 0.932 121.108 120.200 -0.039 0.000 2.051 113 E HA -0.139 4.208 4.350 -0.004 0.000 0.192 113 E C 1.801 178.398 176.600 -0.004 0.000 0.991 113 E CA 1.218 57.620 56.400 0.004 0.000 0.799 113 E CB -0.130 29.534 29.700 -0.059 0.000 0.748 113 E HN 0.232 nan 8.360 nan 0.000 0.449 114 L N 0.416 121.561 121.223 -0.131 0.000 2.156 114 L HA -0.125 4.212 4.340 -0.004 0.000 0.208 114 L C 1.837 178.708 176.870 0.002 0.000 1.095 114 L CA 1.041 55.769 54.840 -0.187 0.000 0.770 114 L CB -0.273 41.390 42.059 -0.660 0.000 0.914 114 L HN 0.127 nan 8.230 nan 0.000 0.439 115 D N -0.742 119.701 120.400 0.072 0.000 2.178 115 D HA -0.131 4.506 4.640 -0.004 0.000 0.202 115 D C 2.137 178.435 176.300 -0.004 0.000 0.974 115 D CA 1.308 55.364 54.000 0.093 0.000 0.841 115 D CB 0.048 40.898 40.800 0.083 0.000 0.953 115 D HN 0.189 nan 8.370 nan 0.000 0.478 116 T N -0.556 113.958 114.554 -0.067 0.000 2.978 116 T HA -0.030 4.317 4.350 -0.004 0.000 0.262 116 T C 0.537 175.017 174.700 -0.367 0.000 1.063 116 T CA 0.593 62.558 62.100 -0.225 0.000 1.140 116 T CB 0.137 68.825 68.868 -0.301 0.000 0.886 116 T HN 0.215 nan 8.240 nan 0.000 0.470 117 H N 0.877 119.899 119.070 -0.080 0.000 2.645 117 H HA 0.235 4.788 4.556 -0.005 0.000 0.257 117 H C -2.060 173.198 175.328 -0.116 0.000 1.269 117 H CA -2.028 53.950 56.048 -0.116 0.000 1.409 117 H CB 1.518 31.166 29.762 -0.190 0.000 1.434 117 H HN 0.133 nan 8.280 nan 0.000 0.505 118 P HA -0.176 nan 4.420 nan 0.000 0.221 118 P C 1.583 178.887 177.300 0.005 0.000 1.145 118 P CA 1.016 64.126 63.100 0.017 0.000 0.795 118 P CB 0.440 32.152 31.700 0.020 0.000 0.775 119 E N 0.710 120.901 120.200 -0.015 0.000 2.358 119 E HA -0.083 4.265 4.350 -0.004 0.000 0.195 119 E C 0.149 176.671 176.600 -0.130 0.000 1.010 119 E CA 0.698 57.079 56.400 -0.030 0.000 0.856 119 E CB -0.386 29.305 29.700 -0.016 0.000 0.795 119 E HN 0.236 nan 8.360 nan 0.000 0.504 120 K N 0.459 120.694 120.400 -0.275 0.000 2.201 120 K HA 0.466 4.784 4.320 -0.004 0.000 0.278 120 K C 0.241 176.739 176.600 -0.170 0.000 1.027 120 K CA 0.281 56.297 56.287 -0.451 0.000 0.909 120 K CB 1.692 33.764 32.500 -0.714 0.000 1.062 120 K HN 0.065 nan 8.250 nan 0.000 0.465 121 A N 2.912 125.687 122.820 -0.075 0.000 2.127 121 A HA 0.172 4.489 4.320 -0.004 0.000 0.204 121 A C 0.195 177.626 177.584 -0.255 0.000 1.243 121 A CA 0.233 52.171 52.037 -0.164 0.000 0.887 121 A CB 0.738 19.593 19.000 -0.242 0.000 0.933 121 A HN 0.382 nan 8.150 nan 0.000 0.479 122 V N 1.994 121.762 119.914 -0.243 0.000 2.531 122 V HA 0.533 4.650 4.120 -0.004 0.000 0.301 122 V C -0.628 175.334 176.094 -0.220 0.000 1.034 122 V CA -0.534 61.541 62.300 -0.374 0.000 0.865 122 V CB 1.295 32.621 31.823 -0.828 0.000 0.995 122 V HN 0.461 nan 8.190 nan 0.000 0.424 123 I N 2.730 123.190 120.570 -0.183 0.000 2.846 123 I HA 0.913 5.080 4.170 -0.004 0.000 0.307 123 I C -1.057 175.087 176.117 0.045 0.000 1.053 123 I CA -1.050 60.221 61.300 -0.048 0.000 1.050 123 I CB 2.325 40.259 38.000 -0.110 0.000 1.239 123 I HN 0.697 nan 8.210 nan 0.000 0.439 124 Y N 1.823 122.089 120.300 -0.057 0.000 2.534 124 Y HA 0.822 5.370 4.550 -0.005 0.000 0.345 124 Y C -0.588 175.301 175.900 -0.018 0.000 1.031 124 Y CA -0.890 57.201 58.100 -0.015 0.000 1.022 124 Y CB 1.163 39.659 38.460 0.059 0.000 1.292 124 Y HN 0.833 nan 8.280 nan 0.000 0.459 125 S N 2.311 118.005 115.700 -0.010 0.000 2.766 125 S HA 0.950 5.417 4.470 -0.004 0.000 0.307 125 S C -0.175 174.423 174.600 -0.002 0.000 1.121 125 S CA -0.454 57.683 58.200 -0.106 0.000 0.980 125 S CB 1.277 64.434 63.200 -0.071 0.000 1.159 125 S HN 1.375 nan 8.310 nan 0.000 0.546 126 A N 0.529 123.327 122.820 -0.036 0.000 2.313 126 A HA 0.717 5.035 4.320 -0.004 0.000 0.261 126 A C 0.233 177.830 177.584 0.022 0.000 1.090 126 A CA -0.468 51.577 52.037 0.013 0.000 0.807 126 A CB 0.436 19.424 19.000 -0.019 0.000 1.055 126 A HN 0.987 nan 8.150 nan 0.000 0.492 127 S N -0.609 115.106 115.700 0.026 0.000 2.549 127 S HA 0.608 5.076 4.470 -0.004 0.000 0.280 127 S C -0.847 173.726 174.600 -0.045 0.000 1.109 127 S CA -0.724 57.481 58.200 0.009 0.000 0.905 127 S CB 1.184 64.413 63.200 0.049 0.000 1.081 127 S HN 0.793 nan 8.310 nan 0.000 0.477 128 K N 1.774 122.115 120.400 -0.098 0.000 2.316 128 K HA 0.653 4.970 4.320 -0.004 0.000 0.251 128 K C -1.453 174.964 176.600 -0.305 0.000 0.934 128 K CA -0.417 55.738 56.287 -0.221 0.000 0.802 128 K CB 1.784 34.103 32.500 -0.302 0.000 1.171 128 K HN 0.577 nan 8.250 nan 0.000 0.426 129 T N 3.217 117.561 114.554 -0.349 0.000 2.812 129 T HA 0.339 4.687 4.350 -0.004 0.000 0.282 129 T C -1.472 172.976 174.700 -0.420 0.000 0.990 129 T CA -0.410 61.481 62.100 -0.348 0.000 0.960 129 T CB 0.303 69.031 68.868 -0.234 0.000 0.948 129 T HN 0.329 nan 8.240 nan 0.000 0.438 130 Y N 2.288 122.411 120.300 -0.295 0.000 2.353 130 Y HA 0.350 4.899 4.550 -0.003 0.000 0.340 130 Y C 0.671 176.514 175.900 -0.095 0.000 0.972 130 Y CA -0.753 57.254 58.100 -0.156 0.000 1.157 130 Y CB 0.444 38.762 38.460 -0.238 0.000 1.157 130 Y HN 0.648 nan 8.280 nan 0.000 0.495 131 H N 3.644 122.795 119.070 0.134 0.000 2.604 131 H HA 0.448 5.001 4.556 -0.005 0.000 0.306 131 H C -0.594 174.815 175.328 0.136 0.000 1.075 131 H CA -0.172 55.939 56.048 0.104 0.000 1.357 131 H CB 0.532 30.330 29.762 0.059 0.000 1.426 131 H HN 0.527 nan 8.280 nan 0.000 0.470 132 L N 3.149 124.500 121.223 0.213 0.000 2.334 132 L HA 0.522 4.860 4.340 -0.004 0.000 0.272 132 L C 0.201 177.148 176.870 0.127 0.000 1.020 132 L CA -0.638 54.304 54.840 0.171 0.000 0.812 132 L CB 1.722 43.875 42.059 0.156 0.000 1.264 132 L HN 0.813 nan 8.230 nan 0.000 0.439 138 I N 2.100 122.724 120.570 0.090 0.000 2.325 138 I HA 0.221 4.388 4.170 -0.004 0.000 0.291 138 I C 1.564 177.756 176.117 0.125 0.000 1.019 138 I CA -0.469 60.916 61.300 0.142 0.000 1.302 138 I CB 1.737 39.838 38.000 0.169 0.000 1.401 138 I HN 0.338 nan 8.210 nan 0.000 0.485 139 V N 2.165 122.160 119.914 0.135 0.000 3.431 139 V HA 0.349 4.466 4.120 -0.004 0.000 0.253 139 V C 0.600 176.740 176.094 0.076 0.000 1.184 139 V CA 0.550 62.906 62.300 0.092 0.000 1.104 139 V CB -0.199 31.669 31.823 0.075 0.000 0.799 139 V HN 0.727 nan 8.190 nan 0.000 0.462 140 K N 0.202 120.674 120.400 0.120 0.000 2.542 140 K HA 0.578 4.896 4.320 -0.004 0.000 0.259 140 K C -1.470 175.226 176.600 0.159 0.000 0.932 140 K CA -0.398 55.922 56.287 0.057 0.000 0.820 140 K CB 2.708 35.117 32.500 -0.151 0.000 1.345 140 K HN 0.427 nan 8.250 nan 0.000 0.432 141 E N 1.309 121.555 120.200 0.077 0.000 2.234 141 E HA 0.320 4.667 4.350 -0.004 0.000 0.266 141 E C -1.327 175.261 176.600 -0.019 0.000 0.877 141 E CA -0.834 55.565 56.400 -0.002 0.000 0.758 141 E CB 2.460 32.118 29.700 -0.069 0.000 1.170 141 E HN 0.294 nan 8.360 nan 0.000 0.415 142 T N 1.931 116.471 114.554 -0.023 0.000 2.792 142 T HA 0.379 4.726 4.350 -0.004 0.000 0.280 142 T C -0.566 174.091 174.700 -0.072 0.000 0.990 142 T CA -0.520 61.575 62.100 -0.008 0.000 0.960 142 T CB 1.177 70.105 68.868 0.099 0.000 0.939 142 T HN 0.108 nan 8.240 nan 0.000 0.439 143 V N 4.518 124.400 119.914 -0.054 0.000 2.495 143 V HA 0.503 4.621 4.120 -0.004 0.000 0.298 143 V C 0.085 176.169 176.094 -0.016 0.000 1.031 143 V CA -1.017 61.251 62.300 -0.053 0.000 0.871 143 V CB 1.784 33.575 31.823 -0.053 0.000 0.988 143 V HN 0.715 nan 8.190 nan 0.000 0.432 144 R N 5.513 126.012 120.500 -0.002 0.000 2.215 144 R HA 0.396 4.733 4.340 -0.004 0.000 0.336 144 R C -2.560 173.769 176.300 0.048 0.000 0.996 144 R CA -1.529 54.589 56.100 0.030 0.000 0.847 144 R CB 1.741 32.069 30.300 0.048 0.000 1.127 144 R HN 0.492 nan 8.270 nan 0.000 0.465 145 P HA 0.167 nan 4.420 nan 0.000 0.276 145 P C -0.986 176.379 177.300 0.107 0.000 1.252 145 P CA -0.499 62.629 63.100 0.047 0.000 0.802 145 P CB 1.235 32.953 31.700 0.031 0.000 1.035 146 A N 0.687 123.523 122.820 0.027 0.000 3.030 146 A HA 0.568 4.885 4.320 -0.004 0.000 0.335 146 A C 0.642 178.155 177.584 -0.119 0.000 1.089 146 A CA -0.248 51.741 52.037 -0.080 0.000 0.807 146 A CB -0.225 18.495 19.000 -0.466 0.000 1.099 146 A HN 0.479 nan 8.150 nan 0.000 0.474 147 A N 1.249 124.070 122.820 0.003 0.000 2.288 147 A HA 0.447 4.764 4.320 -0.004 0.000 0.216 147 A C 0.679 178.265 177.584 0.002 0.000 1.199 147 A CA 0.833 52.862 52.037 -0.012 0.000 0.891 147 A CB 0.137 19.140 19.000 0.005 0.000 0.923 147 A HN 0.885 nan 8.150 nan 0.000 0.500 148 Q N -1.183 118.647 119.800 0.050 0.000 2.418 148 Q HA 0.636 4.973 4.340 -0.004 0.000 0.282 148 Q C -1.408 174.636 176.000 0.073 0.000 1.044 148 Q CA -0.901 54.927 55.803 0.042 0.000 0.813 148 Q CB 1.704 30.461 28.738 0.033 0.000 1.428 148 Q HN -0.088 nan 8.270 nan 0.000 0.402 149 V N 1.750 121.656 119.914 -0.014 0.000 2.585 149 V HA 0.318 4.435 4.120 -0.004 0.000 0.296 149 V C 0.069 176.092 176.094 -0.120 0.000 1.035 149 V CA 0.613 62.827 62.300 -0.143 0.000 1.084 149 V CB 0.922 32.579 31.823 -0.276 0.000 0.953 149 V HN 0.849 nan 8.190 nan 0.000 0.483 150 T N 4.039 118.475 114.554 -0.197 0.000 2.952 150 T HA 0.392 4.739 4.350 -0.004 0.000 0.305 150 T C -0.388 174.120 174.700 -0.321 0.000 1.064 150 T CA -0.459 61.527 62.100 -0.190 0.000 1.008 150 T CB 0.819 69.568 68.868 -0.198 0.000 1.078 150 T HN 0.629 nan 8.240 nan 0.000 0.459 151 W N 3.188 124.389 121.300 -0.166 0.000 3.290 151 W HA 0.412 5.070 4.660 -0.004 0.000 0.287 151 W C 1.170 177.556 176.519 -0.222 0.000 1.288 151 W CA -0.493 56.752 57.345 -0.167 0.000 1.725 151 W CB 0.561 29.933 29.460 -0.147 0.000 1.103 151 W HN 0.460 nan 8.180 nan 0.000 0.670 152 N N 0.144 118.780 118.700 -0.107 0.000 2.765 152 N HA 0.215 4.952 4.740 -0.004 0.000 0.277 152 N C 0.722 176.061 175.510 -0.285 0.000 1.750 152 N CA 0.242 53.206 53.050 -0.144 0.000 0.827 152 N CB 0.611 39.058 38.487 -0.066 0.000 1.200 152 N HN -0.032 nan 8.380 nan 0.000 0.494 153 A N 1.390 123.899 122.820 -0.518 0.000 1.969 153 A HA 0.115 4.432 4.320 -0.004 0.000 0.218 153 A C -1.480 175.907 177.584 -0.327 0.000 1.169 153 A CA 0.730 52.332 52.037 -0.725 0.000 0.635 153 A CB -1.041 16.962 19.000 -1.661 0.000 0.810 153 A HN 0.338 nan 8.150 nan 0.000 0.445 154 P HA 0.140 nan 4.420 nan 0.000 0.260 154 P C 0.459 177.747 177.300 -0.020 0.000 1.172 154 P CA 0.481 63.570 63.100 -0.017 0.000 0.760 154 P CB -0.087 31.631 31.700 0.030 0.000 0.773 155 c N 2.317 120.928 118.600 0.017 0.000 4.570 155 c HA -0.222 4.345 4.570 -0.004 0.000 0.280 155 c C 1.970 176.059 174.090 -0.002 0.000 1.622 155 c CA 1.225 57.565 56.329 0.019 0.000 1.837 155 c CB -2.686 39.836 42.510 0.018 0.000 1.869 155 c HN 0.704 nan 8.230 nan 0.000 0.686 156 A N -1.235 121.553 122.820 -0.052 0.000 2.115 156 A HA 0.562 4.879 4.320 -0.004 0.000 0.211 156 A C 0.563 178.097 177.584 -0.084 0.000 1.169 156 A CA 0.804 52.793 52.037 -0.079 0.000 0.787 156 A CB 0.145 19.059 19.000 -0.143 0.000 0.858 156 A HN 0.681 nan 8.150 nan 0.000 0.474 157 I N 0.231 120.749 120.570 -0.088 0.000 2.498 157 I HA 0.273 4.440 4.170 -0.004 0.000 0.290 157 I C -1.294 174.958 176.117 0.226 0.000 1.032 157 I CA -0.823 60.448 61.300 -0.048 0.000 1.073 157 I CB 2.046 39.804 38.000 -0.404 0.000 1.251 157 I HN 0.046 nan 8.210 nan 0.000 0.426 158 D N 2.823 123.378 120.400 0.259 0.000 2.304 158 D HA 0.121 4.758 4.640 -0.004 0.000 0.247 158 D C 1.252 177.874 176.300 0.536 0.000 1.089 158 D CA 0.267 54.469 54.000 0.337 0.000 0.910 158 D CB 0.930 41.871 40.800 0.235 0.000 1.199 158 D HN 0.527 nan 8.370 nan 0.000 0.426 159 H N 1.593 120.877 119.070 0.357 0.000 2.286 159 H HA -0.302 4.252 4.556 -0.004 0.000 0.284 159 H C 1.336 176.948 175.328 0.472 0.000 1.116 159 H CA 2.505 58.770 56.048 0.361 0.000 1.175 159 H CB -0.027 29.843 29.762 0.179 0.000 1.347 159 H HN 0.466 nan 8.280 nan 0.000 0.475 160 C N 0.018 119.652 119.300 0.557 0.000 2.613 160 C HA 0.169 4.626 4.460 -0.004 0.000 0.273 160 C C 1.735 176.933 174.990 0.346 0.000 1.304 160 C CA 0.644 59.946 59.018 0.473 0.000 1.702 160 C CB -0.677 27.278 27.740 0.359 0.000 1.792 160 C HN 0.476 nan 8.230 nan 0.000 0.588 161 S N 0.175 116.077 115.700 0.337 0.000 2.575 161 S HA 0.225 4.692 4.470 -0.004 0.000 0.237 161 S C 0.294 175.029 174.600 0.225 0.000 0.975 161 S CA -0.071 58.267 58.200 0.230 0.000 0.960 161 S CB 0.023 63.366 63.200 0.239 0.000 0.822 161 S HN 0.535 nan 8.310 nan 0.000 0.472 162 V N -0.655 119.426 119.914 0.279 0.000 2.914 162 V HA 0.785 4.902 4.120 -0.004 0.000 0.314 162 V C -0.785 175.391 176.094 0.136 0.000 1.084 162 V CA -1.086 61.344 62.300 0.217 0.000 0.963 162 V CB 2.087 34.070 31.823 0.266 0.000 1.025 162 V HN 0.295 nan 8.190 nan 0.000 0.432 163 M N 3.982 123.584 119.600 0.003 0.000 2.446 163 M HA 0.789 5.266 4.480 -0.004 0.000 0.294 163 M C -1.445 174.772 176.300 -0.138 0.000 1.158 163 M CA -0.258 54.971 55.300 -0.119 0.000 0.899 163 M CB 2.113 34.597 32.600 -0.193 0.000 1.687 163 M HN 1.269 nan 8.290 nan 0.000 0.455 164 H N 0.951 119.942 119.070 -0.131 0.000 3.008 164 H HA 0.603 5.157 4.556 -0.004 0.000 0.354 164 H C -1.513 173.759 175.328 -0.093 0.000 1.252 164 H CA -1.224 54.712 56.048 -0.187 0.000 1.117 164 H CB 0.918 30.570 29.762 -0.184 0.000 1.857 164 H HN 0.655 nan 8.280 nan 0.000 0.547 165 R N 0.536 121.072 120.500 0.060 0.000 2.590 165 R HA -0.015 4.323 4.340 -0.004 0.000 0.274 165 R C 0.141 176.624 176.300 0.305 0.000 1.061 165 R CA -0.152 56.071 56.100 0.205 0.000 1.081 165 R CB 0.214 30.597 30.300 0.138 0.000 0.984 165 R HN 0.698 nan 8.270 nan 0.000 0.448 166 Y N 2.295 122.703 120.300 0.180 0.000 2.241 166 Y HA -0.295 4.252 4.550 -0.005 0.000 0.286 166 Y C 2.249 178.236 175.900 0.144 0.000 1.166 166 Y CA 2.244 60.434 58.100 0.149 0.000 1.203 166 Y CB 0.022 38.533 38.460 0.084 0.000 0.977 166 Y HN 0.724 nan 8.280 nan 0.000 0.529 167 S N -1.581 114.276 115.700 0.262 0.000 2.447 167 S HA -0.157 4.311 4.470 -0.004 0.000 0.233 167 S C 1.947 176.601 174.600 0.090 0.000 1.006 167 S CA 1.111 59.425 58.200 0.190 0.000 0.957 167 S CB -1.106 62.204 63.200 0.183 0.000 0.773 167 S HN 0.249 nan 8.310 nan 0.000 0.507 168 V N 2.393 122.297 119.914 -0.017 0.000 2.332 168 V HA -0.174 3.943 4.120 -0.004 0.000 0.248 168 V C 2.507 178.622 176.094 0.035 0.000 1.055 168 V CA 1.841 64.053 62.300 -0.146 0.000 1.038 168 V CB -0.930 30.599 31.823 -0.491 0.000 0.651 168 V HN 0.503 nan 8.190 nan 0.000 0.450 169 L N -0.544 120.666 121.223 -0.021 0.000 2.083 169 L HA -0.216 4.121 4.340 -0.004 0.000 0.209 169 L C 2.574 179.587 176.870 0.238 0.000 1.083 169 L CA 1.510 56.383 54.840 0.054 0.000 0.752 169 L CB -0.620 41.202 42.059 -0.395 0.000 0.899 169 L HN 0.327 nan 8.230 nan 0.000 0.433 170 E N 0.225 120.502 120.200 0.129 0.000 2.038 170 E HA -0.218 4.129 4.350 -0.004 0.000 0.195 170 E C 2.250 178.912 176.600 0.104 0.000 1.000 170 E CA 1.216 57.712 56.400 0.159 0.000 0.803 170 E CB -0.028 29.746 29.700 0.123 0.000 0.750 170 E HN 0.175 nan 8.360 nan 0.000 0.448 171 K N 0.180 120.609 120.400 0.048 0.000 2.074 171 K HA -0.138 4.179 4.320 -0.004 0.000 0.209 171 K C 2.160 178.717 176.600 -0.072 0.000 1.048 171 K CA 1.065 57.255 56.287 -0.161 0.000 0.926 171 K CB -0.525 31.785 32.500 -0.316 0.000 0.713 171 K HN 0.087 nan 8.250 nan 0.000 0.444 172 V N 1.416 121.461 119.914 0.219 0.000 2.358 172 V HA -0.244 3.873 4.120 -0.004 0.000 0.246 172 V C 2.514 178.833 176.094 0.375 0.000 1.047 172 V CA 1.858 64.430 62.300 0.454 0.000 1.035 172 V CB -0.361 31.741 31.823 0.465 0.000 0.658 172 V HN 0.361 nan 8.190 nan 0.000 0.452 173 K N 0.342 120.880 120.400 0.230 0.000 2.057 173 K HA -0.246 4.071 4.320 -0.004 0.000 0.206 173 K C 2.180 178.795 176.600 0.025 0.000 1.050 173 K CA 1.960 58.266 56.287 0.031 0.000 0.935 173 K CB -0.231 32.173 32.500 -0.160 0.000 0.715 173 K HN 0.548 nan 8.250 nan 0.000 0.439 174 E N 0.586 120.795 120.200 0.016 0.000 2.097 174 E HA -0.279 4.069 4.350 -0.004 0.000 0.196 174 E C 1.886 178.447 176.600 -0.064 0.000 1.000 174 E CA 1.625 58.004 56.400 -0.035 0.000 0.804 174 E CB 0.046 29.701 29.700 -0.076 0.000 0.740 174 E HN 0.248 nan 8.360 nan 0.000 0.454 175 K N -1.225 119.121 120.400 -0.090 0.000 2.211 175 K HA -0.027 4.290 4.320 -0.004 0.000 0.201 175 K C 1.143 177.526 176.600 -0.362 0.000 1.052 175 K CA 0.764 56.887 56.287 -0.272 0.000 0.973 175 K CB 0.165 32.397 32.500 -0.447 0.000 0.766 175 K HN 0.126 nan 8.250 nan 0.000 0.466 176 F N -1.059 118.910 119.950 0.032 0.000 2.706 176 F HA 0.292 4.817 4.527 -0.004 0.000 0.308 176 F C 1.332 177.128 175.800 -0.006 0.000 1.095 176 F CA 0.373 58.384 58.000 0.018 0.000 1.244 176 F CB 1.347 40.367 39.000 0.032 0.000 1.063 176 F HN 0.219 nan 8.300 nan 0.000 0.582 177 G N 0.528 109.390 108.800 0.103 0.000 2.217 177 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.246 177 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.246 177 G C 0.291 175.155 174.900 -0.059 0.000 0.990 177 G CA 0.287 45.397 45.100 0.017 0.000 0.627 177 G HN 0.663 nan 8.290 nan 0.000 0.522 178 S N -1.888 113.775 115.700 -0.061 0.000 2.672 178 S HA 0.758 5.225 4.470 -0.004 0.000 0.271 178 S C 0.235 174.738 174.600 -0.162 0.000 1.171 178 S CA -0.211 57.862 58.200 -0.211 0.000 0.817 178 S CB 1.117 64.280 63.200 -0.061 0.000 1.150 178 S HN 0.321 nan 8.310 nan 0.000 0.478 179 Y N -0.264 120.141 120.300 0.176 0.000 2.304 179 Y HA 0.457 5.005 4.550 -0.004 0.000 0.265 179 Y C 0.704 176.781 175.900 0.295 0.000 1.074 179 Y CA 0.093 58.351 58.100 0.263 0.000 1.102 179 Y CB -0.619 37.984 38.460 0.239 0.000 1.037 179 Y HN 0.597 nan 8.280 nan 0.000 0.484 180 W N 1.751 123.096 121.300 0.076 0.000 2.184 180 W HA 0.219 4.877 4.660 -0.004 0.000 0.338 180 W C -0.028 176.459 176.519 -0.053 0.000 1.257 180 W CA -0.690 56.614 57.345 -0.067 0.000 1.243 180 W CB 0.142 29.425 29.460 -0.295 0.000 1.122 180 W HN -0.028 nan 8.180 nan 0.000 0.585 181 D N 1.811 122.263 120.400 0.086 0.000 2.339 181 D HA 0.040 4.677 4.640 -0.004 0.000 0.241 181 D C 0.425 176.713 176.300 -0.020 0.000 1.183 181 D CA 0.111 54.104 54.000 -0.012 0.000 0.859 181 D CB 0.684 41.403 40.800 -0.135 0.000 1.067 181 D HN 0.513 nan 8.370 nan 0.000 0.484 182 E N 1.332 121.514 120.200 -0.029 0.000 2.502 182 E HA -0.042 4.305 4.350 -0.004 0.000 0.194 182 E C 0.561 177.111 176.600 -0.083 0.000 1.062 182 E CA -0.026 56.320 56.400 -0.090 0.000 0.867 182 E CB 0.237 29.892 29.700 -0.076 0.000 0.888 182 E HN 0.264 nan 8.360 nan 0.000 0.510 183 S N 2.417 118.109 115.700 -0.013 0.000 2.537 183 S HA 0.024 4.492 4.470 -0.004 0.000 0.286 183 S C -1.448 173.158 174.600 0.010 0.000 1.299 183 S CA -1.349 56.865 58.200 0.022 0.000 1.067 183 S CB 0.775 64.030 63.200 0.092 0.000 0.864 183 S HN -0.043 nan 8.310 nan 0.000 0.494 184 P HA 0.076 nan 4.420 nan 0.000 0.237 184 P C 0.939 178.274 177.300 0.060 0.000 1.178 184 P CA 0.618 63.759 63.100 0.068 0.000 0.766 184 P CB -0.150 31.617 31.700 0.111 0.000 0.876 185 A N -0.845 121.940 122.820 -0.058 0.000 2.121 185 A HA -0.037 4.280 4.320 -0.004 0.000 0.218 185 A C 1.136 178.451 177.584 -0.448 0.000 1.154 185 A CA 0.814 52.698 52.037 -0.255 0.000 0.679 185 A CB -1.236 17.550 19.000 -0.357 0.000 0.795 185 A HN 0.124 nan 8.150 nan 0.000 0.458 186 F N -2.003 117.934 119.950 -0.022 0.000 2.923 186 F HA 0.310 4.834 4.527 -0.005 0.000 0.314 186 F C 1.025 176.856 175.800 0.053 0.000 1.196 186 F CA -0.892 57.097 58.000 -0.018 0.000 1.320 186 F CB -0.198 38.748 39.000 -0.089 0.000 0.953 186 F HN 0.245 nan 8.300 nan 0.000 0.505 187 Y N 0.910 121.277 120.300 0.112 0.000 2.200 187 Y HA -0.140 4.407 4.550 -0.005 0.000 0.290 187 Y C 2.305 178.374 175.900 0.281 0.000 1.137 187 Y CA 1.656 59.857 58.100 0.169 0.000 1.163 187 Y CB 0.094 38.629 38.460 0.124 0.000 0.988 187 Y HN -0.021 nan 8.280 nan 0.000 0.518 188 R N 0.326 121.065 120.500 0.399 0.000 2.153 188 R HA 0.055 4.392 4.340 -0.004 0.000 0.218 188 R C 0.872 177.331 176.300 0.265 0.000 1.072 188 R CA 1.511 57.792 56.100 0.301 0.000 0.990 188 R CB -0.427 29.979 30.300 0.176 0.000 0.889 188 R HN 0.515 nan 8.270 nan 0.000 0.452 189 I N -3.901 116.837 120.570 0.281 0.000 2.979 189 I HA 0.429 4.596 4.170 -0.004 0.000 0.337 189 I C 0.920 177.163 176.117 0.210 0.000 1.453 189 I CA -0.462 60.967 61.300 0.214 0.000 0.891 189 I CB 0.994 39.094 38.000 0.168 0.000 1.887 189 I HN -0.160 nan 8.210 nan 0.000 0.546 190 G N 2.211 111.228 108.800 0.361 0.000 2.422 190 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.218 190 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.218 190 G C 1.193 176.146 174.900 0.089 0.000 1.146 190 G CA 1.465 46.759 45.100 0.324 0.000 0.769 190 G HN 0.670 nan 8.290 nan 0.000 0.547 191 D N 1.758 122.208 120.400 0.083 0.000 2.117 191 D HA -0.028 4.609 4.640 -0.004 0.000 0.197 191 D C 2.493 178.268 176.300 -0.874 0.000 0.987 191 D CA 1.340 55.003 54.000 -0.561 0.000 0.829 191 D CB -0.972 39.629 40.800 -0.332 0.000 0.961 191 D HN 0.323 nan 8.370 nan 0.000 0.460 192 A N 0.516 123.118 122.820 -0.363 0.000 1.933 192 A HA -0.154 4.163 4.320 -0.004 0.000 0.218 192 A C 2.326 179.769 177.584 -0.235 0.000 1.175 192 A CA 1.979 53.892 52.037 -0.207 0.000 0.628 192 A CB -0.634 18.334 19.000 -0.053 0.000 0.814 192 A HN 0.181 nan 8.150 nan 0.000 0.444 193 R N -0.993 119.302 120.500 -0.342 0.000 2.092 193 R HA -0.069 4.269 4.340 -0.004 0.000 0.231 193 R C 1.714 177.808 176.300 -0.343 0.000 1.119 193 R CA 1.756 57.558 56.100 -0.497 0.000 0.970 193 R CB -0.926 28.896 30.300 -0.796 0.000 0.864 193 R HN 0.506 nan 8.270 nan 0.000 0.440 194 F N -0.136 119.415 119.950 -0.664 0.000 2.163 194 F HA -0.051 4.474 4.527 -0.004 0.000 0.297 194 F C 1.409 176.999 175.800 -0.349 0.000 1.094 194 F CA 1.102 58.636 58.000 -0.777 0.000 1.290 194 F CB -0.369 37.558 39.000 -1.788 0.000 1.017 194 F HN -0.051 nan 8.300 nan 0.000 0.483 195 F N -0.640 119.012 119.950 -0.496 0.000 2.202 195 F HA -0.171 4.353 4.527 -0.005 0.000 0.301 195 F C 2.193 177.835 175.800 -0.264 0.000 1.082 195 F CA 0.817 58.595 58.000 -0.370 0.000 1.313 195 F CB -1.859 36.962 39.000 -0.297 0.000 1.024 195 F HN 0.275 nan 8.300 nan 0.000 0.495 196 W N 1.521 122.691 121.300 -0.217 0.000 2.358 196 W HA -0.178 4.480 4.660 -0.005 0.000 0.303 196 W C 2.505 178.970 176.519 -0.091 0.000 1.208 196 W CA 1.929 59.176 57.345 -0.163 0.000 1.274 196 W CB -0.308 29.018 29.460 -0.223 0.000 1.138 196 W HN -0.145 nan 8.180 nan 0.000 0.515 197 R N -0.302 120.090 120.500 -0.180 0.000 2.073 197 R HA -0.167 4.170 4.340 -0.004 0.000 0.234 197 R C 2.039 178.248 176.300 -0.151 0.000 1.134 197 R CA 2.057 57.853 56.100 -0.507 0.000 0.952 197 R CB -1.134 28.747 30.300 -0.698 0.000 0.850 197 R HN 0.149 nan 8.270 nan 0.000 0.433 198 V N 1.642 121.433 119.914 -0.205 0.000 2.392 198 V HA -0.265 3.852 4.120 -0.004 0.000 0.249 198 V C 1.542 177.723 176.094 0.144 0.000 1.059 198 V CA 1.867 64.165 62.300 -0.003 0.000 1.051 198 V CB -0.633 31.052 31.823 -0.229 0.000 0.658 198 V HN 0.427 nan 8.190 nan 0.000 0.455 199 N N -1.065 117.660 118.700 0.041 0.000 2.573 199 N HA -0.141 4.596 4.740 -0.004 0.000 0.187 199 N C 1.527 176.998 175.510 -0.065 0.000 1.107 199 N CA 0.293 53.352 53.050 0.016 0.000 0.918 199 N CB -0.089 38.342 38.487 -0.093 0.000 0.966 199 N HN 0.592 nan 8.380 nan 0.000 0.448 200 H N -1.412 117.400 119.070 -0.429 0.000 2.495 200 H HA -0.012 4.541 4.556 -0.004 0.000 0.287 200 H C 0.490 175.320 175.328 -0.830 0.000 1.033 200 H CA 1.159 56.738 56.048 -0.782 0.000 1.307 200 H CB 0.230 29.266 29.762 -1.209 0.000 1.401 200 H HN 0.276 nan 8.280 nan 0.000 0.555 201 F N -3.219 116.815 119.950 0.140 0.000 2.856 201 F HA 0.271 4.796 4.527 -0.005 0.000 0.338 201 F C -0.589 175.035 175.800 -0.294 0.000 1.005 201 F CA -0.571 57.354 58.000 -0.125 0.000 1.155 201 F CB 0.670 39.419 39.000 -0.420 0.000 1.010 201 F HN -0.173 nan 8.300 nan 0.000 0.587 202 Y N 1.290 121.682 120.300 0.154 0.000 2.492 202 Y HA 0.531 5.078 4.550 -0.004 0.000 0.346 202 Y C -2.663 172.741 175.900 -0.826 0.000 0.997 202 Y CA -3.069 54.886 58.100 -0.242 0.000 1.025 202 Y CB 1.752 40.132 38.460 -0.134 0.000 1.263 202 Y HN -0.315 nan 8.280 nan 0.000 0.454 203 P HA 0.277 nan 4.420 nan 0.000 0.282 203 P C -1.133 175.895 177.300 -0.453 0.000 1.259 203 P CA -0.337 62.011 63.100 -1.253 0.000 0.826 203 P CB 1.189 31.917 31.700 -1.621 0.000 1.064 204 F N 0.731 120.314 119.950 -0.612 0.000 2.404 204 F HA 0.340 4.864 4.527 -0.005 0.000 0.354 204 F C 0.364 176.058 175.800 -0.177 0.000 1.122 204 F CA -0.244 57.570 58.000 -0.310 0.000 1.080 204 F CB 0.316 39.068 39.000 -0.412 0.000 1.131 204 F HN 0.174 nan 8.300 nan 0.000 0.471 205 Y N 4.633 124.984 120.300 0.085 0.000 2.313 205 Y HA 0.365 4.913 4.550 -0.005 0.000 0.332 205 Y C -2.011 173.819 175.900 -0.116 0.000 1.071 205 Y CA -2.538 55.558 58.100 -0.006 0.000 1.169 205 Y CB 0.708 39.092 38.460 -0.126 0.000 1.192 205 Y HN 0.368 nan 8.280 nan 0.000 0.487 206 P HA 0.199 nan 4.420 nan 0.000 0.277 206 P C -0.958 176.125 177.300 -0.361 0.000 1.240 206 P CA -0.336 62.379 63.100 -0.641 0.000 0.798 206 P CB 1.557 32.979 31.700 -0.464 0.000 0.979 207 L N 2.337 123.317 121.223 -0.405 0.000 2.401 207 L HA 0.255 4.592 4.340 -0.004 0.000 0.263 207 L C 0.316 177.063 176.870 -0.205 0.000 1.004 207 L CA -0.509 54.191 54.840 -0.233 0.000 0.881 207 L CB 0.751 42.697 42.059 -0.187 0.000 1.219 207 L HN 0.192 nan 8.230 nan 0.000 0.441 208 D N 3.938 124.245 120.400 -0.155 0.000 2.892 208 D HA 0.016 4.653 4.640 -0.004 0.000 0.229 208 D C -0.291 175.964 176.300 -0.075 0.000 1.124 208 D CA 0.726 54.660 54.000 -0.111 0.000 1.060 208 D CB 0.046 40.800 40.800 -0.077 0.000 1.182 208 D HN 0.502 nan 8.370 nan 0.000 0.439 209 E N -0.004 120.146 120.200 -0.082 0.000 2.356 209 E HA 0.200 4.548 4.350 -0.004 0.000 0.275 209 E C -0.748 175.824 176.600 -0.047 0.000 0.904 209 E CA -0.747 55.622 56.400 -0.053 0.000 0.757 209 E CB 1.568 31.240 29.700 -0.047 0.000 1.232 209 E HN 0.084 nan 8.360 nan 0.000 0.442 210 E N 2.513 122.697 120.200 -0.028 0.000 2.003 210 E HA 0.122 4.469 4.350 -0.004 0.000 0.279 210 E C 0.303 176.896 176.600 -0.013 0.000 1.132 210 E CA 0.148 56.536 56.400 -0.020 0.000 0.888 210 E CB 0.456 30.145 29.700 -0.017 0.000 1.056 210 E HN 0.337 nan 8.360 nan 0.000 0.399 211 L N 2.817 124.025 121.223 -0.024 0.000 2.766 211 L HA 0.190 4.528 4.340 -0.004 0.000 0.242 211 L C 0.397 177.249 176.870 -0.031 0.000 1.136 211 L CA 0.009 54.824 54.840 -0.041 0.000 0.933 211 L CB 0.111 42.117 42.059 -0.088 0.000 1.241 211 L HN 0.486 nan 8.230 nan 0.000 0.522 212 D N -0.359 120.047 120.400 0.011 0.000 2.581 212 D HA 0.400 5.038 4.640 -0.004 0.000 0.232 212 D C -1.463 174.870 176.300 0.054 0.000 1.143 212 D CA -0.542 53.502 54.000 0.075 0.000 0.881 212 D CB 3.320 44.194 40.800 0.124 0.000 1.500 212 D HN -0.254 nan 8.370 nan 0.000 0.458 213 L N 1.298 122.566 121.223 0.073 0.000 2.385 213 L HA 0.489 4.826 4.340 -0.004 0.000 0.273 213 L C -1.456 175.398 176.870 -0.026 0.000 0.990 213 L CA -0.538 54.307 54.840 0.010 0.000 0.821 213 L CB 1.336 43.448 42.059 0.087 0.000 1.279 213 L HN 0.448 nan 8.230 nan 0.000 0.412 214 N N 4.106 122.722 118.700 -0.141 0.000 2.272 214 N HA 0.423 5.161 4.740 -0.004 0.000 0.305 214 N C -1.669 173.677 175.510 -0.274 0.000 1.103 214 N CA -0.311 52.663 53.050 -0.127 0.000 0.791 214 N CB 2.055 40.479 38.487 -0.106 0.000 1.356 214 N HN 0.435 nan 8.380 nan 0.000 0.486 215 Y N 1.064 121.339 120.300 -0.041 0.000 2.364 215 Y HA 0.560 5.109 4.550 -0.003 0.000 0.340 215 Y C 0.535 176.347 175.900 -0.145 0.000 0.975 215 Y CA -0.849 57.227 58.100 -0.039 0.000 1.089 215 Y CB 1.401 39.849 38.460 -0.021 0.000 1.192 215 Y HN 0.402 nan 8.280 nan 0.000 0.454 216 I N -0.928 119.636 120.570 -0.011 0.000 3.074 216 I HA 0.739 4.907 4.170 -0.004 0.000 0.310 216 I C -0.595 175.523 176.117 0.002 0.000 1.153 216 I CA -1.155 60.099 61.300 -0.076 0.000 0.993 216 I CB 2.537 40.424 38.000 -0.188 0.000 1.237 216 I HN 0.512 nan 8.210 nan 0.000 0.443 217 T N -0.284 114.285 114.554 0.025 0.000 2.856 217 T HA 0.287 4.635 4.350 -0.004 0.000 0.292 217 T C -0.107 174.658 174.700 0.107 0.000 0.980 217 T CA -0.462 61.683 62.100 0.075 0.000 1.091 217 T CB 1.301 70.211 68.868 0.069 0.000 0.936 217 T HN 0.712 nan 8.240 nan 0.000 0.503 232 E N -0.133 120.118 120.200 0.086 0.000 2.268 232 E HA -0.102 4.245 4.350 -0.004 0.000 0.195 232 E C 1.196 177.837 176.600 0.069 0.000 0.995 232 E CA 0.842 57.278 56.400 0.060 0.000 0.836 232 E CB 0.053 29.787 29.700 0.056 0.000 0.763 232 E HN 0.523 nan 8.360 nan 0.000 0.491 233 F N 1.894 121.831 119.950 -0.022 0.000 2.060 233 F HA -0.145 4.380 4.527 -0.004 0.000 0.295 233 F C 2.104 177.857 175.800 -0.079 0.000 1.120 233 F CA 1.218 59.188 58.000 -0.050 0.000 1.205 233 F CB -0.294 38.679 39.000 -0.045 0.000 0.986 233 F HN -0.164 nan 8.300 nan 0.000 0.470 234 V N 2.333 122.303 119.914 0.093 0.000 2.392 234 V HA -0.334 3.783 4.120 -0.004 0.000 0.249 234 V C 2.432 178.439 176.094 -0.145 0.000 1.059 234 V CA 2.393 64.666 62.300 -0.045 0.000 1.051 234 V CB -1.076 30.779 31.823 0.054 0.000 0.658 234 V HN 0.471 nan 8.190 nan 0.000 0.455 235 R N 0.454 120.900 120.500 -0.090 0.000 2.316 235 R HA -0.005 4.332 4.340 -0.004 0.000 0.202 235 R C 1.084 177.311 176.300 -0.122 0.000 1.029 235 R CA 1.219 57.268 56.100 -0.085 0.000 1.018 235 R CB -0.378 29.897 30.300 -0.042 0.000 0.888 235 R HN 0.467 nan 8.270 nan 0.000 0.471 236 N N 0.617 119.199 118.700 -0.198 0.000 2.234 236 N HA 0.196 4.933 4.740 -0.004 0.000 0.227 236 N C -0.564 174.794 175.510 -0.253 0.000 1.151 236 N CA -0.073 52.860 53.050 -0.195 0.000 0.865 236 N CB 0.716 39.103 38.487 -0.167 0.000 1.066 236 N HN 0.145 nan 8.380 nan 0.000 0.515 237 L N 1.331 122.373 121.223 -0.301 0.000 2.375 237 L HA 0.489 4.826 4.340 -0.004 0.000 0.268 237 L C -1.873 174.904 176.870 -0.155 0.000 1.058 237 L CA -1.672 53.012 54.840 -0.260 0.000 0.803 237 L CB 0.457 42.321 42.059 -0.325 0.000 1.212 237 L HN -0.127 nan 8.230 nan 0.000 0.451 238 P HA 0.233 nan 4.420 nan 0.000 0.274 238 P C -2.611 174.626 177.300 -0.104 0.000 1.256 238 P CA -1.416 61.626 63.100 -0.096 0.000 0.795 238 P CB -0.552 31.097 31.700 -0.084 0.000 1.038 239 P HA 0.008 nan 4.420 nan 0.000 0.262 239 P C -0.415 176.800 177.300 -0.143 0.000 1.182 239 P CA 0.510 63.547 63.100 -0.105 0.000 0.761 239 P CB 0.126 31.768 31.700 -0.097 0.000 0.795 240 Q N 3.217 122.939 119.800 -0.131 0.000 2.296 240 Q HA 0.252 4.589 4.340 -0.004 0.000 0.257 240 Q C 0.404 176.271 176.000 -0.221 0.000 0.942 240 Q CA -0.141 55.561 55.803 -0.168 0.000 0.939 240 Q CB 1.160 29.849 28.738 -0.081 0.000 1.198 240 Q HN 0.374 nan 8.270 nan 0.000 0.429 241 R N 1.894 122.140 120.500 -0.424 0.000 2.641 241 R HA 0.164 4.501 4.340 -0.004 0.000 0.269 241 R C 0.360 176.546 176.300 -0.191 0.000 1.074 241 R CA -0.129 55.722 56.100 -0.414 0.000 1.133 241 R CB 0.422 30.244 30.300 -0.797 0.000 1.029 241 R HN 0.676 nan 8.270 nan 0.000 0.488 242 N N -0.522 118.145 118.700 -0.055 0.000 2.653 242 N HA 0.198 4.935 4.740 -0.004 0.000 0.294 242 N C 0.188 175.730 175.510 0.053 0.000 1.305 242 N CA -0.869 52.190 53.050 0.016 0.000 0.827 242 N CB 0.187 38.671 38.487 -0.005 0.000 1.415 242 N HN 0.351 nan 8.380 nan 0.000 0.546 243 c N -0.448 118.178 118.600 0.043 0.000 2.436 243 c HA 0.020 4.588 4.570 -0.004 0.000 0.277 243 c C 2.513 176.618 174.090 0.025 0.000 1.241 243 c CA 0.531 56.882 56.329 0.036 0.000 1.721 243 c CB -1.139 41.389 42.510 0.029 0.000 2.043 243 c HN 0.657 nan 8.230 nan 0.000 0.472 244 R N 0.733 121.244 120.500 0.018 0.000 2.103 244 R HA -0.214 4.123 4.340 -0.004 0.000 0.242 244 R C 2.234 178.546 176.300 0.021 0.000 1.142 244 R CA 1.870 57.980 56.100 0.016 0.000 0.960 244 R CB -0.637 29.668 30.300 0.009 0.000 0.858 244 R HN 0.721 nan 8.270 nan 0.000 0.439 245 E N 1.000 121.209 120.200 0.016 0.000 2.058 245 E HA -0.212 4.136 4.350 -0.004 0.000 0.194 245 E C 2.059 178.673 176.600 0.023 0.000 0.997 245 E CA 1.229 57.638 56.400 0.015 0.000 0.801 245 E CB -0.087 29.616 29.700 0.004 0.000 0.746 245 E HN 0.301 nan 8.360 nan 0.000 0.450 246 L N 0.074 121.295 121.223 -0.003 0.000 2.093 246 L HA -0.133 4.205 4.340 -0.004 0.000 0.208 246 L C 2.876 179.850 176.870 0.173 0.000 1.085 246 L CA 1.175 56.017 54.840 0.002 0.000 0.755 246 L CB -0.372 41.638 42.059 -0.082 0.000 0.904 246 L HN 0.105 nan 8.230 nan 0.000 0.435 247 R N -0.414 120.140 120.500 0.089 0.000 2.092 247 R HA -0.111 4.227 4.340 -0.004 0.000 0.231 247 R C 2.213 178.549 176.300 0.060 0.000 1.119 247 R CA 0.813 56.953 56.100 0.066 0.000 0.970 247 R CB -0.122 30.193 30.300 0.025 0.000 0.864 247 R HN 0.298 nan 8.270 nan 0.000 0.440 248 E N 0.348 120.583 120.200 0.059 0.000 2.107 248 E HA -0.125 4.222 4.350 -0.004 0.000 0.191 248 E C 1.975 178.612 176.600 0.062 0.000 0.982 248 E CA 1.177 57.603 56.400 0.043 0.000 0.809 248 E CB -0.193 29.526 29.700 0.033 0.000 0.756 248 E HN 0.159 nan 8.360 nan 0.000 0.459 249 S N 0.505 116.282 115.700 0.128 0.000 2.368 249 S HA -0.088 4.379 4.470 -0.004 0.000 0.225 249 S C 2.123 176.780 174.600 0.095 0.000 1.030 249 S CA 0.705 59.014 58.200 0.181 0.000 0.999 249 S CB -0.160 63.273 63.200 0.387 0.000 0.844 249 S HN 0.180 nan 8.310 nan 0.000 0.459 250 L N 0.482 121.757 121.223 0.087 0.000 2.093 250 L HA -0.052 4.285 4.340 -0.004 0.000 0.208 250 L C 2.688 179.506 176.870 -0.087 0.000 1.085 250 L CA 1.416 56.206 54.840 -0.084 0.000 0.755 250 L CB -0.457 41.567 42.059 -0.058 0.000 0.904 250 L HN 0.318 nan 8.230 nan 0.000 0.435 251 K N 0.432 120.810 120.400 -0.036 0.000 2.057 251 K HA -0.224 4.093 4.320 -0.004 0.000 0.207 251 K C 2.089 178.648 176.600 -0.068 0.000 1.049 251 K CA 1.472 57.729 56.287 -0.051 0.000 0.931 251 K CB -0.100 32.384 32.500 -0.027 0.000 0.714 251 K HN 0.072 nan 8.250 nan 0.000 0.440 252 K N 1.391 121.762 120.400 -0.049 0.000 2.057 252 K HA -0.125 4.192 4.320 -0.004 0.000 0.206 252 K C 1.944 178.489 176.600 -0.091 0.000 1.050 252 K CA 0.911 57.167 56.287 -0.052 0.000 0.935 252 K CB -0.381 32.108 32.500 -0.018 0.000 0.715 252 K HN -0.016 nan 8.250 nan 0.000 0.439 253 L N 1.214 122.363 121.223 -0.125 0.000 2.089 253 L HA -0.014 4.323 4.340 -0.004 0.000 0.213 253 L C 1.012 177.750 176.870 -0.220 0.000 1.079 253 L CA 2.335 57.053 54.840 -0.204 0.000 0.758 253 L CB -1.151 40.702 42.059 -0.344 0.000 0.891 253 L HN 0.613 nan 8.230 nan 0.000 0.433 254 G N -1.103 107.573 108.800 -0.207 0.000 2.359 254 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.298 254 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.298 254 G C 0.768 175.468 174.900 -0.333 0.000 1.030 254 G CA 0.656 45.621 45.100 -0.224 0.000 1.149 254 G HN 0.311 nan 8.290 nan 0.000 0.512 255 M N -0.367 118.952 119.600 -0.468 0.000 2.435 255 M HA 0.188 4.665 4.480 -0.004 0.000 0.265 255 M C 1.519 177.180 176.300 -1.065 0.000 1.104 255 M CA 1.528 56.343 55.300 -0.808 0.000 1.140 255 M CB -0.363 31.621 32.600 -1.028 0.000 1.372 255 M HN 0.579 nan 8.290 nan 0.000 0.456 256 G N 0.000 108.349 108.800 -0.752 0.000 5.446 256 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 256 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 256 G CA 0.000 44.774 45.100 -0.544 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925