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 2gh4_1_A DATA FIRST_RESID 11 DATA SEQUENCE KSPLTYAEAL ANTIMNTYTV EELPPANRWH YHQGVFLCGV LRLWEATGEK DATA SEQUENCE RYFEYAKAYA DLLIDDNGNL LFRRDELDAI QAGLILFPLY EQTKDERYVK DATA SEQUENCE AAKRLRSLYG TLNRTSEGGF WHKDGYPYQM WLNGLYMGGP FALKYANLKQ DATA SEQUENCE ETELFDQVVL QESLMRKHTK DAKTGLFYHA WDEAKKMPWA NEETGCSPEF DATA SEQUENCE WARSIGWYVM SLADMIEELP KKHPNRHVWK NTLQDMIKSI CRYQDKETGL DATA SEQUENCE WYQIVDKGDR SDNWLESSGS CLYMYAIAKG INKGYLDRAY ETTLLKAYQG DATA SEQUENCE LIQHKTETSE DGAFLVKDIC VGTSAGFYDY YVSRERSTND LHGAGAFILA DATA SEQUENCE MTELEPLFRS AGK 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.538 176.600 -0.103 0.000 0.988 11 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 11 K CB 0.000 32.608 32.500 0.180 0.000 1.064 12 S N 0.995 116.546 115.700 -0.249 0.000 2.548 12 S HA 0.242 4.724 4.470 0.019 0.000 0.277 12 S C -1.847 172.556 174.600 -0.328 0.000 1.315 12 S CA -0.974 56.975 58.200 -0.419 0.000 1.050 12 S CB 1.241 64.374 63.200 -0.112 0.000 0.918 12 S HN -0.200 nan 8.310 nan 0.000 0.497 13 P HA -0.192 nan 4.420 nan 0.000 0.217 13 P C 1.452 178.695 177.300 -0.095 0.000 1.162 13 P CA 1.456 64.418 63.100 -0.229 0.000 0.901 13 P CB -0.052 31.379 31.700 -0.448 0.000 0.793 14 L N -1.838 119.308 121.223 -0.128 0.000 2.191 14 L HA -0.160 4.191 4.340 0.019 0.000 0.212 14 L C 2.254 179.071 176.870 -0.089 0.000 1.103 14 L CA 1.572 56.362 54.840 -0.085 0.000 0.769 14 L CB -1.381 40.638 42.059 -0.067 0.000 0.908 14 L HN 0.091 nan 8.230 nan 0.000 0.438 15 T N -1.220 113.235 114.554 -0.164 0.000 2.708 15 T HA -0.194 4.168 4.350 0.019 0.000 0.266 15 T C 1.701 176.233 174.700 -0.279 0.000 1.037 15 T CA 1.430 63.385 62.100 -0.242 0.000 1.146 15 T CB -0.286 68.357 68.868 -0.375 0.000 0.865 15 T HN 0.211 nan 8.240 nan 0.000 0.435 16 Y N 1.440 121.662 120.300 -0.130 0.000 2.242 16 Y HA 0.116 4.678 4.550 0.020 0.000 0.291 16 Y C 2.683 178.527 175.900 -0.094 0.000 1.137 16 Y CA 0.188 58.139 58.100 -0.249 0.000 1.181 16 Y CB -1.025 37.479 38.460 0.074 0.000 0.989 16 Y HN 0.189 nan 8.280 nan 0.000 0.527 17 A N 0.262 123.192 122.820 0.185 0.000 1.908 17 A HA -0.216 4.115 4.320 0.019 0.000 0.218 17 A C 2.102 179.707 177.584 0.035 0.000 1.181 17 A CA 1.966 54.095 52.037 0.154 0.000 0.627 17 A CB -0.574 18.440 19.000 0.024 0.000 0.818 17 A HN 0.524 nan 8.150 nan 0.000 0.445 18 E N -0.333 119.857 120.200 -0.018 0.000 2.107 18 E HA -0.034 4.328 4.350 0.019 0.000 0.191 18 E C 2.356 178.986 176.600 0.050 0.000 0.982 18 E CA 0.724 57.144 56.400 0.033 0.000 0.809 18 E CB -0.287 29.470 29.700 0.095 0.000 0.756 18 E HN 0.610 nan 8.360 nan 0.000 0.459 19 A N 1.650 124.429 122.820 -0.068 0.000 1.865 19 A HA -0.196 4.135 4.320 0.019 0.000 0.217 19 A C 2.212 179.809 177.584 0.021 0.000 1.191 19 A CA 1.257 53.232 52.037 -0.102 0.000 0.623 19 A CB -0.634 18.125 19.000 -0.402 0.000 0.826 19 A HN 0.225 nan 8.150 nan 0.000 0.444 20 L N -0.385 120.844 121.223 0.009 0.000 2.056 20 L HA -0.023 4.328 4.340 0.019 0.000 0.207 20 L C 2.693 179.693 176.870 0.217 0.000 1.078 20 L CA 2.141 57.110 54.840 0.214 0.000 0.749 20 L CB -0.788 41.394 42.059 0.206 0.000 0.901 20 L HN 0.358 nan 8.230 nan 0.000 0.433 21 A N -0.229 122.713 122.820 0.204 0.000 1.883 21 A HA -0.236 4.095 4.320 0.019 0.000 0.217 21 A C 2.079 179.806 177.584 0.239 0.000 1.186 21 A CA 1.991 54.180 52.037 0.253 0.000 0.624 21 A CB -0.839 18.206 19.000 0.075 0.000 0.822 21 A HN 0.623 nan 8.150 nan 0.000 0.444 22 N N -0.356 118.465 118.700 0.200 0.000 2.166 22 N HA -0.098 4.653 4.740 0.019 0.000 0.186 22 N C 1.691 177.249 175.510 0.080 0.000 1.019 22 N CA 1.803 54.933 53.050 0.132 0.000 0.856 22 N CB -0.787 37.770 38.487 0.116 0.000 0.993 22 N HN 0.499 nan 8.380 nan 0.000 0.426 23 T N 2.163 116.776 114.554 0.099 0.000 2.746 23 T HA 0.004 4.366 4.350 0.019 0.000 0.267 23 T C 1.955 176.660 174.700 0.010 0.000 1.039 23 T CA 0.502 62.638 62.100 0.060 0.000 1.142 23 T CB 0.047 68.973 68.868 0.098 0.000 0.866 23 T HN 0.099 nan 8.240 nan 0.000 0.444 24 I N 1.159 121.753 120.570 0.040 0.000 2.202 24 I HA -0.070 4.111 4.170 0.019 0.000 0.242 24 I C 2.353 178.471 176.117 0.002 0.000 1.091 24 I CA 1.504 62.793 61.300 -0.019 0.000 1.368 24 I CB -1.048 36.860 38.000 -0.154 0.000 1.058 24 I HN 0.335 nan 8.210 nan 0.000 0.410 25 M N 0.355 119.934 119.600 -0.034 0.000 2.213 25 M HA -0.218 4.273 4.480 0.019 0.000 0.263 25 M C 1.883 178.171 176.300 -0.020 0.000 1.062 25 M CA 1.725 56.906 55.300 -0.200 0.000 1.105 25 M CB -0.616 31.724 32.600 -0.432 0.000 1.385 25 M HN 0.232 nan 8.290 nan 0.000 0.417 26 N N -0.397 118.292 118.700 -0.019 0.000 2.409 26 N HA -0.079 4.673 4.740 0.019 0.000 0.179 26 N C 1.280 176.756 175.510 -0.056 0.000 1.032 26 N CA 1.279 54.323 53.050 -0.010 0.000 0.898 26 N CB 0.125 38.605 38.487 -0.011 0.000 0.971 26 N HN 0.146 nan 8.380 nan 0.000 0.441 27 T N -0.944 113.526 114.554 -0.141 0.000 2.896 27 T HA 0.030 4.391 4.350 0.019 0.000 0.263 27 T C -0.463 173.957 174.700 -0.466 0.000 1.050 27 T CA 1.156 63.028 62.100 -0.380 0.000 1.140 27 T CB -0.113 68.381 68.868 -0.623 0.000 0.877 27 T HN 0.135 nan 8.240 nan 0.000 0.457 28 Y N 1.123 121.460 120.300 0.062 0.000 2.442 28 Y HA 0.439 5.000 4.550 0.019 0.000 0.344 28 Y C 0.590 176.619 175.900 0.215 0.000 0.976 28 Y CA -1.848 56.318 58.100 0.110 0.000 1.040 28 Y CB 1.002 39.519 38.460 0.095 0.000 1.228 28 Y HN -0.051 nan 8.280 nan 0.000 0.451 29 T N -2.254 112.502 114.554 0.336 0.000 2.754 29 T HA 0.239 4.601 4.350 0.019 0.000 0.286 29 T C 1.310 176.162 174.700 0.254 0.000 0.997 29 T CA -0.166 62.104 62.100 0.283 0.000 0.982 29 T CB 0.885 69.854 68.868 0.170 0.000 1.027 29 T HN 0.649 nan 8.240 nan 0.000 0.529 30 V N -1.519 118.443 119.914 0.080 0.000 2.913 30 V HA -0.004 4.128 4.120 0.019 0.000 0.260 30 V C 1.986 178.142 176.094 0.104 0.000 1.098 30 V CA 1.323 63.616 62.300 -0.011 0.000 1.121 30 V CB -1.352 30.361 31.823 -0.183 0.000 0.714 30 V HN 0.808 nan 8.190 nan 0.000 0.487 31 E N 0.751 121.004 120.200 0.089 0.000 2.358 31 E HA -0.021 4.341 4.350 0.019 0.000 0.195 31 E C 2.073 178.728 176.600 0.093 0.000 1.010 31 E CA 1.078 57.524 56.400 0.077 0.000 0.856 31 E CB -0.093 29.642 29.700 0.058 0.000 0.795 31 E HN 0.795 nan 8.360 nan 0.000 0.504 32 E N -0.247 120.033 120.200 0.133 0.000 2.364 32 E HA 0.057 4.418 4.350 0.019 0.000 0.196 32 E C -0.097 176.500 176.600 -0.004 0.000 0.990 32 E CA -0.318 56.167 56.400 0.141 0.000 0.886 32 E CB 0.296 30.167 29.700 0.286 0.000 0.866 32 E HN 0.047 nan 8.360 nan 0.000 0.493 33 L N 4.427 125.643 121.223 -0.011 0.000 2.810 33 L HA -0.027 4.324 4.340 0.019 0.000 0.279 33 L C -2.235 174.475 176.870 -0.266 0.000 1.144 33 L CA -0.761 53.927 54.840 -0.254 0.000 0.998 33 L CB -0.021 42.019 42.059 -0.032 0.000 1.342 33 L HN -0.115 nan 8.230 nan 0.000 0.473 34 P HA 0.158 nan 4.420 nan 0.000 0.271 34 P C -2.721 174.507 177.300 -0.120 0.000 1.216 34 P CA -1.524 61.429 63.100 -0.244 0.000 0.771 34 P CB 0.281 31.814 31.700 -0.279 0.000 0.864 35 P HA 0.084 nan 4.420 nan 0.000 0.276 35 P C 0.052 177.331 177.300 -0.035 0.000 1.253 35 P CA -0.002 63.046 63.100 -0.086 0.000 0.766 35 P CB 0.310 31.916 31.700 -0.157 0.000 0.845 36 A N 4.234 127.038 122.820 -0.028 0.000 2.587 36 A HA -0.094 4.237 4.320 0.019 0.000 0.235 36 A C 1.013 178.614 177.584 0.028 0.000 1.044 36 A CA 0.488 52.532 52.037 0.012 0.000 0.754 36 A CB -1.329 17.682 19.000 0.018 0.000 0.968 36 A HN 0.705 nan 8.150 nan 0.000 0.509 37 N N -0.406 118.325 118.700 0.052 0.000 2.710 37 N HA -0.180 4.571 4.740 0.019 0.000 0.249 37 N C -0.360 175.172 175.510 0.037 0.000 1.059 37 N CA 1.693 54.761 53.050 0.030 0.000 0.720 37 N CB -0.816 37.676 38.487 0.009 0.000 0.983 37 N HN 0.768 nan 8.380 nan 0.000 0.544 38 R N -0.285 120.264 120.500 0.082 0.000 2.686 38 R HA 0.280 4.631 4.340 0.019 0.000 0.283 38 R C -0.984 175.458 176.300 0.236 0.000 0.978 38 R CA -0.687 55.476 56.100 0.105 0.000 0.897 38 R CB 1.214 31.523 30.300 0.015 0.000 1.192 38 R HN 0.218 nan 8.270 nan 0.000 0.457 39 W N 5.059 126.403 121.300 0.074 0.000 2.387 39 W HA 0.185 4.857 4.660 0.019 0.000 0.310 39 W C -1.217 175.435 176.519 0.222 0.000 1.181 39 W CA 0.454 57.884 57.345 0.142 0.000 1.333 39 W CB 0.543 30.043 29.460 0.068 0.000 1.286 39 W HN 0.614 nan 8.180 nan 0.000 0.455 40 H N 4.363 123.323 119.070 -0.182 0.000 3.017 40 H HA 0.117 4.684 4.556 0.019 0.000 0.346 40 H C 0.356 175.532 175.328 -0.253 0.000 1.286 40 H CA -0.512 55.428 56.048 -0.180 0.000 1.120 40 H CB 0.799 30.439 29.762 -0.204 0.000 1.860 40 H HN 0.374 nan 8.280 nan 0.000 0.542 41 Y N 0.431 120.351 120.300 -0.634 0.000 2.497 41 Y HA -0.024 4.537 4.550 0.019 0.000 0.292 41 Y C 1.359 177.104 175.900 -0.257 0.000 1.137 41 Y CA 1.237 59.077 58.100 -0.434 0.000 1.285 41 Y CB -0.535 37.689 38.460 -0.393 0.000 0.991 41 Y HN 0.543 nan 8.280 nan 0.000 0.556 42 H N 0.907 119.309 119.070 -1.113 0.000 2.290 42 H HA -0.136 4.432 4.556 0.019 0.000 0.298 42 H C 1.903 177.011 175.328 -0.367 0.000 1.087 42 H CA 2.286 57.880 56.048 -0.757 0.000 1.291 42 H CB -0.477 28.986 29.762 -0.497 0.000 1.369 42 H HN 0.443 nan 8.280 nan 0.000 0.492 43 Q N -0.585 119.088 119.800 -0.211 0.000 2.172 43 Q HA 0.024 4.375 4.340 0.019 0.000 0.200 43 Q C 2.588 178.419 176.000 -0.282 0.000 0.964 43 Q CA 1.085 56.705 55.803 -0.304 0.000 0.855 43 Q CB -0.345 27.954 28.738 -0.732 0.000 0.918 43 Q HN 0.547 nan 8.270 nan 0.000 0.444 44 G N 0.311 108.930 108.800 -0.300 0.000 2.491 44 G HA2 -0.285 3.686 3.960 0.019 0.000 0.218 44 G HA3 -0.285 3.686 3.960 0.019 0.000 0.218 44 G C 1.538 176.405 174.900 -0.055 0.000 1.180 44 G CA 1.024 45.983 45.100 -0.234 0.000 0.774 44 G HN 0.321 nan 8.290 nan 0.000 0.562 45 V N 0.035 119.980 119.914 0.052 0.000 2.427 45 V HA -0.017 4.114 4.120 0.019 0.000 0.248 45 V C 2.327 178.496 176.094 0.126 0.000 1.051 45 V CA 2.105 64.508 62.300 0.172 0.000 1.048 45 V CB -0.378 31.638 31.823 0.322 0.000 0.666 45 V HN 0.408 nan 8.190 nan 0.000 0.456 46 F N 0.194 120.125 119.950 -0.032 0.000 2.102 46 F HA -0.150 4.388 4.527 0.019 0.000 0.298 46 F C 1.947 177.739 175.800 -0.012 0.000 1.105 46 F CA 2.065 60.053 58.000 -0.020 0.000 1.239 46 F CB -0.048 38.924 39.000 -0.046 0.000 0.991 46 F HN 0.118 nan 8.300 nan 0.000 0.474 47 L N -0.755 120.357 121.223 -0.185 0.000 2.275 47 L HA -0.222 4.130 4.340 0.019 0.000 0.215 47 L C 2.503 179.280 176.870 -0.156 0.000 1.119 47 L CA 0.550 55.240 54.840 -0.250 0.000 0.790 47 L CB -0.865 41.097 42.059 -0.162 0.000 0.919 47 L HN 0.351 nan 8.230 nan 0.000 0.443 48 C N 0.039 119.295 119.300 -0.074 0.000 2.440 48 C HA -0.065 4.407 4.460 0.019 0.000 0.278 48 C C 2.899 177.870 174.990 -0.030 0.000 1.295 48 C CA 0.957 59.978 59.018 0.005 0.000 1.738 48 C CB -1.267 26.520 27.740 0.078 0.000 1.987 48 C HN 0.688 nan 8.230 nan 0.000 0.492 49 G N 0.048 108.787 108.800 -0.101 0.000 2.421 49 G HA2 -0.156 3.816 3.960 0.019 0.000 0.216 49 G HA3 -0.156 3.816 3.960 0.019 0.000 0.216 49 G C 1.702 176.488 174.900 -0.190 0.000 1.171 49 G CA 1.231 46.256 45.100 -0.124 0.000 0.775 49 G HN 0.379 nan 8.290 nan 0.000 0.543 50 V N 0.825 120.532 119.914 -0.346 0.000 2.407 50 V HA -0.105 4.026 4.120 0.019 0.000 0.248 50 V C 2.880 178.947 176.094 -0.046 0.000 1.055 50 V CA 1.403 63.518 62.300 -0.308 0.000 1.049 50 V CB -0.314 31.280 31.823 -0.381 0.000 0.662 50 V HN 0.336 nan 8.190 nan 0.000 0.455 51 L N -0.751 120.491 121.223 0.033 0.000 2.217 51 L HA -0.099 4.252 4.340 0.019 0.000 0.211 51 L C 2.644 179.709 176.870 0.324 0.000 1.107 51 L CA 1.020 56.005 54.840 0.242 0.000 0.783 51 L CB -0.390 41.778 42.059 0.182 0.000 0.919 51 L HN 0.223 nan 8.230 nan 0.000 0.442 52 R N 0.281 120.869 120.500 0.147 0.000 2.090 52 R HA -0.121 4.230 4.340 0.019 0.000 0.228 52 R C 2.028 178.364 176.300 0.059 0.000 1.110 52 R CA 1.130 57.295 56.100 0.109 0.000 0.973 52 R CB -0.455 29.887 30.300 0.069 0.000 0.869 52 R HN 0.148 nan 8.270 nan 0.000 0.440 53 L N -0.381 120.837 121.223 -0.009 0.000 2.093 53 L HA -0.038 4.313 4.340 0.019 0.000 0.208 53 L C 1.765 178.650 176.870 0.025 0.000 1.085 53 L CA 1.601 56.375 54.840 -0.111 0.000 0.755 53 L CB -0.700 41.125 42.059 -0.391 0.000 0.904 53 L HN 0.377 nan 8.230 nan 0.000 0.435 54 W N 1.070 122.373 121.300 0.005 0.000 2.355 54 W HA -0.207 4.464 4.660 0.019 0.000 0.309 54 W C 2.197 178.791 176.519 0.126 0.000 1.206 54 W CA 2.138 59.596 57.345 0.189 0.000 1.284 54 W CB -0.320 29.305 29.460 0.274 0.000 1.145 54 W HN 0.262 nan 8.180 nan 0.000 0.502 55 E N -0.101 119.992 120.200 -0.177 0.000 2.153 55 E HA -0.146 4.215 4.350 0.019 0.000 0.194 55 E C 2.257 178.702 176.600 -0.257 0.000 0.988 55 E CA 1.234 57.368 56.400 -0.443 0.000 0.811 55 E CB -0.473 29.108 29.700 -0.199 0.000 0.746 55 E HN 0.348 nan 8.360 nan 0.000 0.466 56 A N 0.946 123.695 122.820 -0.119 0.000 2.021 56 A HA -0.075 4.256 4.320 0.019 0.000 0.216 56 A C 2.277 179.825 177.584 -0.060 0.000 1.163 56 A CA 1.565 53.554 52.037 -0.080 0.000 0.676 56 A CB -0.229 18.740 19.000 -0.051 0.000 0.818 56 A HN 0.343 nan 8.150 nan 0.000 0.453 57 T N -6.318 108.220 114.554 -0.027 0.000 2.978 57 T HA 0.420 4.781 4.350 0.019 0.000 0.248 57 T C 1.490 176.200 174.700 0.018 0.000 1.018 57 T CA 1.153 63.273 62.100 0.033 0.000 1.026 57 T CB 0.265 69.222 68.868 0.148 0.000 1.032 57 T HN 1.614 nan 8.240 nan 0.000 0.485 58 G N 1.847 110.616 108.800 -0.052 0.000 2.179 58 G HA2 -0.216 3.756 3.960 0.019 0.000 0.260 58 G HA3 -0.216 3.756 3.960 0.019 0.000 0.260 58 G C -0.149 174.847 174.900 0.159 0.000 0.977 58 G CA 0.038 45.087 45.100 -0.086 0.000 0.641 58 G HN 0.612 nan 8.290 nan 0.000 0.533 59 E N 0.976 121.350 120.200 0.289 0.000 2.159 59 E HA 0.143 4.504 4.350 0.019 0.000 0.272 59 E C 1.220 178.040 176.600 0.368 0.000 1.138 59 E CA -0.366 56.183 56.400 0.248 0.000 0.915 59 E CB 0.873 30.653 29.700 0.134 0.000 1.028 59 E HN 0.107 nan 8.360 nan 0.000 0.423 60 K N 2.793 123.361 120.400 0.280 0.000 2.218 60 K HA -0.205 4.126 4.320 0.019 0.000 0.205 60 K C 1.838 178.523 176.600 0.142 0.000 1.046 60 K CA 1.099 57.541 56.287 0.258 0.000 0.933 60 K CB -0.073 32.525 32.500 0.163 0.000 0.728 60 K HN 0.506 nan 8.250 nan 0.000 0.454 61 R N -1.117 119.385 120.500 0.003 0.000 2.189 61 R HA -0.095 4.256 4.340 0.019 0.000 0.218 61 R C 1.554 177.850 176.300 -0.007 0.000 1.074 61 R CA 0.987 57.060 56.100 -0.045 0.000 0.991 61 R CB -0.505 29.710 30.300 -0.141 0.000 0.883 61 R HN 0.069 nan 8.270 nan 0.000 0.457 62 Y N 0.302 120.700 120.300 0.163 0.000 2.220 62 Y HA -0.066 4.496 4.550 0.019 0.000 0.291 62 Y C 2.061 177.982 175.900 0.034 0.000 1.129 62 Y CA 0.607 58.785 58.100 0.130 0.000 1.161 62 Y CB -0.687 37.895 38.460 0.203 0.000 0.997 62 Y HN 0.021 nan 8.280 nan 0.000 0.522 63 F N 1.192 121.049 119.950 -0.156 0.000 2.113 63 F HA -0.166 4.372 4.527 0.019 0.000 0.297 63 F C 2.053 177.697 175.800 -0.259 0.000 1.103 63 F CA 1.771 59.420 58.000 -0.584 0.000 1.248 63 F CB -0.303 37.880 39.000 -1.362 0.000 0.999 63 F HN 0.029 nan 8.300 nan 0.000 0.475 64 E N -1.104 119.095 120.200 -0.002 0.000 2.110 64 E HA -0.281 4.081 4.350 0.019 0.000 0.193 64 E C 1.979 178.571 176.600 -0.013 0.000 0.988 64 E CA 1.561 57.960 56.400 -0.001 0.000 0.804 64 E CB -0.508 29.254 29.700 0.104 0.000 0.745 64 E HN 0.609 nan 8.360 nan 0.000 0.458 65 Y N 1.026 121.301 120.300 -0.042 0.000 2.200 65 Y HA -0.204 4.357 4.550 0.019 0.000 0.290 65 Y C 2.241 178.136 175.900 -0.007 0.000 1.137 65 Y CA 1.438 59.551 58.100 0.021 0.000 1.163 65 Y CB -0.285 38.230 38.460 0.092 0.000 0.988 65 Y HN 0.001 nan 8.280 nan 0.000 0.518 66 A N 0.183 123.006 122.820 0.005 0.000 1.902 66 A HA -0.211 4.121 4.320 0.019 0.000 0.217 66 A C 2.274 179.745 177.584 -0.190 0.000 1.181 66 A CA 1.881 53.857 52.037 -0.103 0.000 0.623 66 A CB -0.726 18.163 19.000 -0.184 0.000 0.818 66 A HN 0.491 nan 8.150 nan 0.000 0.443 67 K N -0.340 119.835 120.400 -0.374 0.000 2.147 67 K HA -0.060 4.271 4.320 0.019 0.000 0.205 67 K C 2.111 178.644 176.600 -0.111 0.000 1.049 67 K CA 1.063 57.152 56.287 -0.329 0.000 0.936 67 K CB -0.291 31.935 32.500 -0.457 0.000 0.722 67 K HN 0.382 nan 8.250 nan 0.000 0.446 68 A N 0.378 123.128 122.820 -0.116 0.000 1.902 68 A HA -0.207 4.124 4.320 0.019 0.000 0.217 68 A C 2.033 179.584 177.584 -0.055 0.000 1.181 68 A CA 1.439 53.426 52.037 -0.084 0.000 0.623 68 A CB -0.842 18.077 19.000 -0.135 0.000 0.818 68 A HN 0.586 nan 8.150 nan 0.000 0.443 69 Y N 0.553 120.736 120.300 -0.195 0.000 2.200 69 Y HA -0.027 4.535 4.550 0.019 0.000 0.290 69 Y C 2.595 178.514 175.900 0.032 0.000 1.137 69 Y CA 1.189 59.222 58.100 -0.111 0.000 1.163 69 Y CB -0.492 37.884 38.460 -0.140 0.000 0.988 69 Y HN 0.300 nan 8.280 nan 0.000 0.518 70 A N 0.215 123.087 122.820 0.085 0.000 1.902 70 A HA -0.189 4.142 4.320 0.019 0.000 0.217 70 A C 1.848 179.479 177.584 0.077 0.000 1.181 70 A CA 2.019 54.146 52.037 0.150 0.000 0.623 70 A CB -0.822 18.286 19.000 0.180 0.000 0.818 70 A HN 0.541 nan 8.150 nan 0.000 0.443 71 D N -0.643 119.794 120.400 0.063 0.000 2.264 71 D HA -0.072 4.580 4.640 0.019 0.000 0.208 71 D C 1.718 177.995 176.300 -0.038 0.000 0.966 71 D CA 0.789 54.808 54.000 0.032 0.000 0.864 71 D CB -0.194 40.631 40.800 0.043 0.000 0.933 71 D HN 0.391 nan 8.370 nan 0.000 0.499 72 L N -0.057 121.116 121.223 -0.083 0.000 2.109 72 L HA -0.020 4.331 4.340 0.019 0.000 0.207 72 L C 1.789 178.589 176.870 -0.116 0.000 1.086 72 L CA 1.391 56.171 54.840 -0.100 0.000 0.760 72 L CB -0.075 41.909 42.059 -0.125 0.000 0.910 72 L HN -0.037 nan 8.230 nan 0.000 0.437 73 L N -1.145 119.986 121.223 -0.152 0.000 2.513 73 L HA 0.213 4.564 4.340 0.019 0.000 0.222 73 L C 0.237 177.023 176.870 -0.139 0.000 1.096 73 L CA -0.075 54.690 54.840 -0.125 0.000 0.857 73 L CB 0.300 42.308 42.059 -0.084 0.000 1.026 73 L HN 0.021 nan 8.230 nan 0.000 0.469 74 I N 0.771 121.267 120.570 -0.123 0.000 2.355 74 I HA 0.145 4.327 4.170 0.019 0.000 0.288 74 I C -0.396 175.653 176.117 -0.115 0.000 0.999 74 I CA -0.904 60.310 61.300 -0.144 0.000 1.163 74 I CB 1.290 39.213 38.000 -0.128 0.000 1.316 74 I HN 0.041 nan 8.210 nan 0.000 0.454 75 D N 4.139 124.469 120.400 -0.116 0.000 2.447 75 D HA 0.031 4.682 4.640 0.019 0.000 0.265 75 D C 0.627 176.861 176.300 -0.109 0.000 1.250 75 D CA -0.339 53.603 54.000 -0.098 0.000 1.046 75 D CB 0.620 41.370 40.800 -0.083 0.000 1.095 75 D HN 0.368 nan 8.370 nan 0.000 0.555 76 D N -1.023 119.323 120.400 -0.090 0.000 2.265 76 D HA -0.147 4.505 4.640 0.019 0.000 0.208 76 D C 0.484 176.726 176.300 -0.097 0.000 0.977 76 D CA 1.106 55.052 54.000 -0.091 0.000 0.871 76 D CB -0.387 40.373 40.800 -0.066 0.000 0.925 76 D HN 0.472 nan 8.370 nan 0.000 0.485 77 N N -0.940 117.704 118.700 -0.093 0.000 2.214 77 N HA 0.269 5.020 4.740 0.019 0.000 0.214 77 N C 0.961 176.409 175.510 -0.103 0.000 1.132 77 N CA 0.371 53.368 53.050 -0.088 0.000 0.856 77 N CB 1.322 39.767 38.487 -0.070 0.000 1.020 77 N HN 0.085 nan 8.380 nan 0.000 0.509 78 G N 0.511 109.233 108.800 -0.130 0.000 2.143 78 G HA2 -0.311 3.660 3.960 0.019 0.000 0.249 78 G HA3 -0.311 3.660 3.960 0.019 0.000 0.249 78 G C -0.378 174.439 174.900 -0.140 0.000 0.981 78 G CA -0.326 44.686 45.100 -0.147 0.000 0.665 78 G HN 0.417 nan 8.290 nan 0.000 0.528 79 N N -0.353 118.275 118.700 -0.121 0.000 2.518 79 N HA 0.582 5.334 4.740 0.019 0.000 0.266 79 N C -0.412 175.015 175.510 -0.138 0.000 1.196 79 N CA -0.050 52.934 53.050 -0.110 0.000 0.947 79 N CB 1.235 39.667 38.487 -0.092 0.000 1.098 79 N HN 0.360 nan 8.380 nan 0.000 0.450 80 L N 2.341 123.492 121.223 -0.120 0.000 2.472 80 L HA 0.484 4.835 4.340 0.019 0.000 0.260 80 L C -1.767 175.090 176.870 -0.022 0.000 0.963 80 L CA -0.481 54.270 54.840 -0.147 0.000 0.829 80 L CB 1.656 43.497 42.059 -0.363 0.000 1.348 80 L HN 0.436 nan 8.230 nan 0.000 0.408 81 L N 5.330 126.525 121.223 -0.047 0.000 2.295 81 L HA 0.686 5.038 4.340 0.019 0.000 0.285 81 L C -0.926 175.981 176.870 0.062 0.000 1.035 81 L CA -0.508 54.278 54.840 -0.090 0.000 0.806 81 L CB 1.161 43.168 42.059 -0.086 0.000 1.214 81 L HN 0.733 nan 8.230 nan 0.000 0.426 82 F N 0.240 120.131 119.950 -0.099 0.000 2.713 82 F HA 0.524 5.062 4.527 0.019 0.000 0.311 82 F C -0.789 174.992 175.800 -0.031 0.000 1.141 82 F CA -1.472 56.518 58.000 -0.016 0.000 0.939 82 F CB 0.944 39.921 39.000 -0.037 0.000 1.325 82 F HN 0.149 nan 8.300 nan 0.000 0.453 83 R N 2.013 122.625 120.500 0.186 0.000 2.387 83 R HA 0.192 4.543 4.340 0.019 0.000 0.321 83 R C 0.429 176.778 176.300 0.082 0.000 1.174 83 R CA -0.114 56.018 56.100 0.052 0.000 1.002 83 R CB 0.188 30.534 30.300 0.077 0.000 1.028 83 R HN 0.825 nan 8.270 nan 0.000 0.482 84 R N 1.133 121.568 120.500 -0.108 0.000 2.341 84 R HA -0.101 4.251 4.340 0.019 0.000 0.213 84 R C 0.823 177.092 176.300 -0.050 0.000 1.082 84 R CA 1.348 57.397 56.100 -0.085 0.000 1.017 84 R CB 0.123 30.272 30.300 -0.253 0.000 0.860 84 R HN 0.618 nan 8.270 nan 0.000 0.473 85 D N -0.174 120.192 120.400 -0.057 0.000 2.431 85 D HA -0.006 4.645 4.640 0.019 0.000 0.213 85 D C -0.436 175.815 176.300 -0.082 0.000 1.130 85 D CA -0.001 53.957 54.000 -0.071 0.000 0.834 85 D CB 0.330 41.096 40.800 -0.057 0.000 0.985 85 D HN 0.152 nan 8.370 nan 0.000 0.504 86 E N 0.638 120.791 120.200 -0.078 0.000 2.183 86 E HA 0.329 4.690 4.350 0.019 0.000 0.271 86 E C 0.882 177.370 176.600 -0.187 0.000 0.919 86 E CA -0.696 55.623 56.400 -0.135 0.000 0.781 86 E CB 2.884 32.540 29.700 -0.072 0.000 1.140 86 E HN -0.068 nan 8.360 nan 0.000 0.402 87 L N 1.629 122.693 121.223 -0.266 0.000 2.141 87 L HA -0.181 4.171 4.340 0.019 0.000 0.209 87 L C 1.297 178.025 176.870 -0.237 0.000 1.094 87 L CA 0.929 55.618 54.840 -0.251 0.000 0.763 87 L CB -0.209 41.751 42.059 -0.166 0.000 0.908 87 L HN 0.563 nan 8.230 nan 0.000 0.437 88 D N 0.498 120.758 120.400 -0.233 0.000 2.190 88 D HA -0.203 4.449 4.640 0.019 0.000 0.200 88 D C 2.147 178.425 176.300 -0.036 0.000 0.992 88 D CA 1.451 55.358 54.000 -0.155 0.000 0.854 88 D CB 0.017 40.825 40.800 0.014 0.000 0.936 88 D HN 0.344 nan 8.370 nan 0.000 0.462 89 A N -0.045 122.773 122.820 -0.004 0.000 2.066 89 A HA -0.034 4.297 4.320 0.019 0.000 0.218 89 A C 2.223 179.773 177.584 -0.057 0.000 1.157 89 A CA 0.468 52.557 52.037 0.088 0.000 0.670 89 A CB -0.394 18.718 19.000 0.186 0.000 0.804 89 A HN 0.225 nan 8.150 nan 0.000 0.453 90 I N -0.970 119.445 120.570 -0.258 0.000 2.500 90 I HA -0.180 4.002 4.170 0.019 0.000 0.252 90 I C 2.634 178.510 176.117 -0.400 0.000 1.142 90 I CA 0.821 61.834 61.300 -0.480 0.000 1.451 90 I CB -0.264 37.381 38.000 -0.591 0.000 1.093 90 I HN 0.369 nan 8.210 nan 0.000 0.430 91 Q N 1.918 121.545 119.800 -0.288 0.000 2.077 91 Q HA -0.263 4.088 4.340 0.019 0.000 0.206 91 Q C 2.279 178.164 176.000 -0.192 0.000 0.989 91 Q CA 2.436 58.072 55.803 -0.279 0.000 0.853 91 Q CB -0.193 28.352 28.738 -0.323 0.000 0.907 91 Q HN 0.541 nan 8.270 nan 0.000 0.418 92 A N 0.047 122.702 122.820 -0.274 0.000 2.125 92 A HA -0.076 4.255 4.320 0.019 0.000 0.219 92 A C 2.196 179.744 177.584 -0.060 0.000 1.156 92 A CA 1.446 53.228 52.037 -0.424 0.000 0.671 92 A CB -0.937 17.287 19.000 -1.294 0.000 0.794 92 A HN 0.563 nan 8.150 nan 0.000 0.459 93 G N -0.166 108.723 108.800 0.149 0.000 2.470 93 G HA2 -0.154 3.817 3.960 0.019 0.000 0.220 93 G HA3 -0.154 3.817 3.960 0.019 0.000 0.220 93 G C 1.386 176.579 174.900 0.488 0.000 1.121 93 G CA 0.872 46.164 45.100 0.320 0.000 0.766 93 G HN 0.486 nan 8.290 nan 0.000 0.553 94 L N 0.751 122.238 121.223 0.441 0.000 2.187 94 L HA -0.072 4.280 4.340 0.019 0.000 0.213 94 L C 2.769 179.861 176.870 0.369 0.000 1.100 94 L CA 1.002 56.141 54.840 0.497 0.000 0.765 94 L CB -0.337 41.883 42.059 0.268 0.000 0.904 94 L HN 0.481 nan 8.230 nan 0.000 0.437 95 I N -3.143 117.549 120.570 0.202 0.000 2.830 95 I HA -0.187 3.994 4.170 0.019 0.000 0.263 95 I C 2.071 178.225 176.117 0.062 0.000 1.230 95 I CA 1.020 62.388 61.300 0.114 0.000 1.480 95 I CB -0.234 37.784 38.000 0.031 0.000 1.095 95 I HN 0.137 nan 8.210 nan 0.000 0.455 96 L N -0.020 121.236 121.223 0.055 0.000 2.201 96 L HA -0.091 4.260 4.340 0.019 0.000 0.212 96 L C 2.348 179.133 176.870 -0.141 0.000 1.105 96 L CA 1.151 55.928 54.840 -0.105 0.000 0.775 96 L CB -0.602 41.383 42.059 -0.123 0.000 0.913 96 L HN 0.197 nan 8.230 nan 0.000 0.440 97 F N 0.552 120.606 119.950 0.175 0.000 2.084 97 F HA -0.078 4.460 4.527 0.019 0.000 0.296 97 F C 0.035 175.957 175.800 0.203 0.000 1.111 97 F CA 1.131 59.243 58.000 0.187 0.000 1.224 97 F CB -2.190 36.891 39.000 0.134 0.000 0.991 97 F HN 0.090 nan 8.300 nan 0.000 0.471 98 P HA -0.115 nan 4.420 nan 0.000 0.219 98 P C 1.867 179.338 177.300 0.285 0.000 1.150 98 P CA 1.444 64.746 63.100 0.336 0.000 0.814 98 P CB -0.053 31.866 31.700 0.366 0.000 0.787 99 L N -1.844 119.430 121.223 0.086 0.000 2.093 99 L HA -0.141 4.210 4.340 0.019 0.000 0.208 99 L C 2.919 179.840 176.870 0.085 0.000 1.085 99 L CA 1.476 56.254 54.840 -0.104 0.000 0.755 99 L CB -0.968 40.650 42.059 -0.734 0.000 0.904 99 L HN -0.065 nan 8.230 nan 0.000 0.435 100 Y N 0.935 121.265 120.300 0.050 0.000 2.220 100 Y HA -0.277 4.284 4.550 0.019 0.000 0.291 100 Y C 2.634 178.650 175.900 0.193 0.000 1.129 100 Y CA 1.594 59.819 58.100 0.209 0.000 1.161 100 Y CB 0.170 38.728 38.460 0.163 0.000 0.997 100 Y HN 0.124 nan 8.280 nan 0.000 0.522 101 E N 0.604 120.853 120.200 0.081 0.000 2.160 101 E HA -0.281 4.081 4.350 0.019 0.000 0.195 101 E C 1.978 178.585 176.600 0.011 0.000 0.991 101 E CA 1.762 58.161 56.400 -0.001 0.000 0.810 101 E CB -0.205 29.591 29.700 0.160 0.000 0.742 101 E HN 0.586 nan 8.360 nan 0.000 0.466 102 Q N -0.944 118.923 119.800 0.113 0.000 2.339 102 Q HA 0.038 4.389 4.340 0.019 0.000 0.205 102 Q C 1.815 177.849 176.000 0.057 0.000 0.925 102 Q CA 1.746 57.603 55.803 0.091 0.000 0.898 102 Q CB 0.025 28.806 28.738 0.073 0.000 1.013 102 Q HN 0.379 nan 8.270 nan 0.000 0.504 103 T N -3.648 110.977 114.554 0.118 0.000 3.000 103 T HA 0.228 4.590 4.350 0.019 0.000 0.248 103 T C 0.478 175.214 174.700 0.060 0.000 1.034 103 T CA 0.122 62.308 62.100 0.143 0.000 1.060 103 T CB 0.265 69.325 68.868 0.320 0.000 0.983 103 T HN 0.083 nan 8.240 nan 0.000 0.482 104 K N 1.343 121.691 120.400 -0.087 0.000 3.341 104 K HA -0.137 4.194 4.320 0.019 0.000 0.305 104 K C -0.478 176.210 176.600 0.148 0.000 1.270 104 K CA 0.942 57.093 56.287 -0.227 0.000 0.897 104 K CB -2.138 30.283 32.500 -0.132 0.000 1.264 104 K HN 0.638 nan 8.250 nan 0.000 0.468 105 D N 1.811 122.381 120.400 0.282 0.000 2.338 105 D HA 0.043 4.695 4.640 0.019 0.000 0.255 105 D C 1.087 177.514 176.300 0.212 0.000 1.237 105 D CA 0.054 54.159 54.000 0.175 0.000 0.883 105 D CB 0.738 41.546 40.800 0.013 0.000 1.087 105 D HN -0.015 nan 8.370 nan 0.000 0.485 106 E N 3.443 123.721 120.200 0.130 0.000 2.396 106 E HA -0.164 4.198 4.350 0.019 0.000 0.200 106 E C 1.660 178.189 176.600 -0.120 0.000 1.023 106 E CA 0.437 56.852 56.400 0.024 0.000 0.857 106 E CB 0.107 29.815 29.700 0.014 0.000 0.775 106 E HN 0.564 nan 8.360 nan 0.000 0.525 107 R N -0.207 120.156 120.500 -0.228 0.000 2.105 107 R HA -0.161 4.191 4.340 0.019 0.000 0.239 107 R C 2.028 178.153 176.300 -0.291 0.000 1.135 107 R CA 1.344 57.252 56.100 -0.319 0.000 0.967 107 R CB -0.280 29.733 30.300 -0.479 0.000 0.861 107 R HN 0.245 nan 8.270 nan 0.000 0.442 108 Y N -0.537 119.736 120.300 -0.045 0.000 2.263 108 Y HA -0.108 4.453 4.550 0.019 0.000 0.292 108 Y C 2.277 178.056 175.900 -0.202 0.000 1.130 108 Y CA 0.388 58.437 58.100 -0.085 0.000 1.179 108 Y CB -0.569 37.905 38.460 0.022 0.000 0.998 108 Y HN -0.181 nan 8.280 nan 0.000 0.532 109 V N 0.080 119.875 119.914 -0.198 0.000 2.548 109 V HA -0.225 3.907 4.120 0.019 0.000 0.249 109 V C 2.074 178.084 176.094 -0.140 0.000 1.055 109 V CA 1.592 63.698 62.300 -0.325 0.000 1.065 109 V CB -0.405 31.069 31.823 -0.582 0.000 0.681 109 V HN 0.346 nan 8.190 nan 0.000 0.462 110 K N 0.302 120.627 120.400 -0.125 0.000 2.097 110 K HA -0.071 4.261 4.320 0.019 0.000 0.205 110 K C 2.294 178.840 176.600 -0.090 0.000 1.050 110 K CA 1.379 57.614 56.287 -0.087 0.000 0.938 110 K CB -0.340 32.101 32.500 -0.098 0.000 0.718 110 K HN 0.463 nan 8.250 nan 0.000 0.442 111 A N 1.554 124.301 122.820 -0.123 0.000 1.898 111 A HA -0.079 4.252 4.320 0.019 0.000 0.216 111 A C 2.378 179.856 177.584 -0.177 0.000 1.181 111 A CA 1.716 53.636 52.037 -0.195 0.000 0.620 111 A CB -0.655 18.201 19.000 -0.240 0.000 0.819 111 A HN 0.313 nan 8.150 nan 0.000 0.442 112 A N -0.065 122.723 122.820 -0.053 0.000 1.933 112 A HA -0.183 4.149 4.320 0.019 0.000 0.218 112 A C 2.099 179.808 177.584 0.208 0.000 1.175 112 A CA 2.095 54.218 52.037 0.143 0.000 0.628 112 A CB -0.435 18.640 19.000 0.124 0.000 0.814 112 A HN 0.573 nan 8.150 nan 0.000 0.444 113 K N -0.406 120.084 120.400 0.150 0.000 2.148 113 K HA -0.090 4.241 4.320 0.019 0.000 0.204 113 K C 2.169 178.738 176.600 -0.051 0.000 1.050 113 K CA 1.155 57.505 56.287 0.105 0.000 0.942 113 K CB -0.143 32.434 32.500 0.128 0.000 0.724 113 K HN 0.445 nan 8.250 nan 0.000 0.446 114 R N 0.237 120.679 120.500 -0.097 0.000 2.092 114 R HA -0.045 4.307 4.340 0.019 0.000 0.231 114 R C 2.283 178.432 176.300 -0.252 0.000 1.119 114 R CA 1.375 57.404 56.100 -0.117 0.000 0.970 114 R CB -0.251 29.999 30.300 -0.083 0.000 0.864 114 R HN 0.221 nan 8.270 nan 0.000 0.440 115 L N 0.179 121.138 121.223 -0.441 0.000 2.072 115 L HA -0.091 4.260 4.340 0.019 0.000 0.205 115 L C 2.777 179.323 176.870 -0.539 0.000 1.079 115 L CA 0.911 55.346 54.840 -0.675 0.000 0.752 115 L CB -0.466 41.068 42.059 -0.875 0.000 0.906 115 L HN 0.134 nan 8.230 nan 0.000 0.436 116 R N 0.422 120.761 120.500 -0.268 0.000 2.115 116 R HA -0.103 4.249 4.340 0.019 0.000 0.230 116 R C 2.019 178.208 176.300 -0.185 0.000 1.111 116 R CA 1.522 57.510 56.100 -0.188 0.000 0.976 116 R CB -0.248 29.651 30.300 -0.669 0.000 0.870 116 R HN 0.253 nan 8.270 nan 0.000 0.445 117 S N 1.142 116.735 115.700 -0.177 0.000 2.507 117 S HA 0.007 4.489 4.470 0.019 0.000 0.235 117 S C 1.841 176.373 174.600 -0.114 0.000 0.988 117 S CA 0.331 58.476 58.200 -0.091 0.000 0.944 117 S CB -0.035 63.130 63.200 -0.057 0.000 0.762 117 S HN 0.300 nan 8.310 nan 0.000 0.526 118 L N -0.059 121.014 121.223 -0.250 0.000 2.093 118 L HA -0.133 4.218 4.340 0.019 0.000 0.208 118 L C 1.978 178.685 176.870 -0.272 0.000 1.085 118 L CA 1.239 55.915 54.840 -0.274 0.000 0.755 118 L CB -0.579 41.242 42.059 -0.397 0.000 0.904 118 L HN 0.317 nan 8.230 nan 0.000 0.435 119 Y N 0.099 120.284 120.300 -0.192 0.000 2.139 119 Y HA -0.252 4.309 4.550 0.019 0.000 0.282 119 Y C 2.533 178.419 175.900 -0.023 0.000 1.179 119 Y CA 1.435 59.409 58.100 -0.209 0.000 1.161 119 Y CB -1.305 37.131 38.460 -0.040 0.000 0.970 119 Y HN 0.146 nan 8.280 nan 0.000 0.511 120 G N -1.608 107.278 108.800 0.143 0.000 2.598 120 G HA2 -0.146 3.825 3.960 0.019 0.000 0.215 120 G HA3 -0.146 3.825 3.960 0.019 0.000 0.215 120 G C 1.583 176.505 174.900 0.036 0.000 1.131 120 G CA 1.281 46.444 45.100 0.105 0.000 0.785 120 G HN 0.493 nan 8.290 nan 0.000 0.539 121 T N -1.499 113.044 114.554 -0.019 0.000 3.044 121 T HA 0.358 4.719 4.350 0.019 0.000 0.250 121 T C 1.008 175.648 174.700 -0.099 0.000 1.081 121 T CA -0.384 61.680 62.100 -0.061 0.000 1.040 121 T CB -0.047 68.774 68.868 -0.078 0.000 0.962 121 T HN 0.048 nan 8.240 nan 0.000 0.506 122 L N 2.261 123.427 121.223 -0.096 0.000 2.417 122 L HA 0.368 4.719 4.340 0.019 0.000 0.268 122 L C 0.264 177.029 176.870 -0.174 0.000 1.158 122 L CA -0.708 54.049 54.840 -0.139 0.000 0.819 122 L CB 0.294 42.246 42.059 -0.178 0.000 1.112 122 L HN 0.210 nan 8.230 nan 0.000 0.458 123 N N 1.556 119.972 118.700 -0.473 0.000 2.467 123 N HA 0.464 5.215 4.740 0.019 0.000 0.262 123 N C -0.785 174.218 175.510 -0.846 0.000 1.234 123 N CA -0.449 52.036 53.050 -0.941 0.000 0.952 123 N CB 0.827 38.113 38.487 -2.002 0.000 1.158 123 N HN 0.482 nan 8.380 nan 0.000 0.463 124 R N -0.677 119.418 120.500 -0.675 0.000 2.855 124 R HA 0.421 4.773 4.340 0.019 0.000 0.266 124 R C -0.486 175.889 176.300 0.125 0.000 1.034 124 R CA -0.938 55.077 56.100 -0.141 0.000 0.944 124 R CB 1.283 31.566 30.300 -0.029 0.000 1.219 124 R HN 0.611 nan 8.270 nan 0.000 0.474 125 T N -1.896 112.865 114.554 0.346 0.000 2.788 125 T HA 0.027 4.388 4.350 0.019 0.000 0.280 125 T C 1.446 176.393 174.700 0.412 0.000 0.984 125 T CA -0.118 62.285 62.100 0.505 0.000 0.972 125 T CB 1.148 70.328 68.868 0.520 0.000 1.039 125 T HN 0.676 nan 8.240 nan 0.000 0.530 126 S N -0.228 115.741 115.700 0.449 0.000 2.419 126 S HA -0.174 4.308 4.470 0.019 0.000 0.235 126 S C 1.401 176.139 174.600 0.229 0.000 1.019 126 S CA 1.282 59.662 58.200 0.299 0.000 0.982 126 S CB -0.754 62.589 63.200 0.238 0.000 0.789 126 S HN 0.828 nan 8.310 nan 0.000 0.490 127 E N 0.479 120.836 120.200 0.262 0.000 2.479 127 E HA 0.328 4.689 4.350 0.019 0.000 0.193 127 E C 1.175 177.862 176.600 0.145 0.000 1.049 127 E CA 0.211 56.735 56.400 0.206 0.000 0.870 127 E CB 0.141 29.994 29.700 0.256 0.000 0.944 127 E HN 0.716 nan 8.360 nan 0.000 0.492 128 G N 1.055 109.936 108.800 0.135 0.000 2.163 128 G HA2 -0.204 3.767 3.960 0.019 0.000 0.213 128 G HA3 -0.204 3.767 3.960 0.019 0.000 0.213 128 G C 0.435 175.294 174.900 -0.068 0.000 0.991 128 G CA -0.405 44.706 45.100 0.020 0.000 0.653 128 G HN 0.418 nan 8.290 nan 0.000 0.518 129 G N 0.168 109.028 108.800 0.100 0.000 2.380 129 G HA2 0.534 4.505 3.960 0.019 0.000 0.262 129 G HA3 0.534 4.505 3.960 0.019 0.000 0.262 129 G C 0.068 175.075 174.900 0.179 0.000 1.243 129 G CA -0.522 44.653 45.100 0.124 0.000 0.865 129 G HN 0.227 nan 8.290 nan 0.000 0.513 130 F N 1.080 121.186 119.950 0.259 0.000 2.572 130 F HA 0.218 4.756 4.527 0.019 0.000 0.370 130 F C 0.619 176.634 175.800 0.358 0.000 1.103 130 F CA -0.619 57.518 58.000 0.227 0.000 1.286 130 F CB 0.424 39.541 39.000 0.195 0.000 1.105 130 F HN 0.366 nan 8.300 nan 0.000 0.583 131 W N 2.907 124.366 121.300 0.265 0.000 2.158 131 W HA 0.070 4.742 4.660 0.020 0.000 0.339 131 W C 1.697 178.315 176.519 0.164 0.000 1.294 131 W CA -0.687 56.752 57.345 0.156 0.000 1.231 131 W CB -0.255 29.228 29.460 0.039 0.000 1.143 131 W HN 0.609 nan 8.180 nan 0.000 0.571 132 H N 1.236 120.427 119.070 0.201 0.000 2.387 132 H HA -0.031 4.537 4.556 0.020 0.000 0.299 132 H C 0.081 175.419 175.328 0.018 0.000 1.090 132 H CA 2.009 58.035 56.048 -0.038 0.000 1.332 132 H CB 0.393 29.782 29.762 -0.622 0.000 1.386 132 H HN 0.277 nan 8.280 nan 0.000 0.516 133 K N -1.410 119.058 120.400 0.113 0.000 2.579 133 K HA 0.096 4.427 4.320 0.019 0.000 0.284 133 K C -0.225 176.490 176.600 0.191 0.000 0.990 133 K CA -0.365 55.947 56.287 0.042 0.000 0.880 133 K CB 1.649 34.122 32.500 -0.046 0.000 1.488 133 K HN -0.197 nan 8.250 nan 0.000 0.425 134 D N 0.622 121.101 120.400 0.131 0.000 2.144 134 D HA -0.091 4.560 4.640 0.019 0.000 0.199 134 D C 1.557 177.930 176.300 0.121 0.000 0.984 134 D CA 1.521 55.669 54.000 0.247 0.000 0.834 134 D CB -0.151 40.706 40.800 0.096 0.000 0.955 134 D HN 0.814 nan 8.370 nan 0.000 0.465 135 G N -1.303 107.431 108.800 -0.110 0.000 2.776 135 G HA2 -0.160 3.811 3.960 0.019 0.000 0.209 135 G HA3 -0.160 3.811 3.960 0.019 0.000 0.209 135 G C -0.013 174.633 174.900 -0.422 0.000 1.145 135 G CA 0.178 45.097 45.100 -0.303 0.000 0.791 135 G HN 0.215 nan 8.290 nan 0.000 0.530 136 Y N 1.034 121.326 120.300 -0.013 0.000 2.495 136 Y HA 0.304 4.866 4.550 0.020 0.000 0.362 136 Y C -2.172 173.551 175.900 -0.295 0.000 0.956 136 Y CA -3.761 54.311 58.100 -0.048 0.000 1.127 136 Y CB 0.952 39.411 38.460 -0.002 0.000 1.173 136 Y HN 0.004 nan 8.280 nan 0.000 0.639 137 P HA -0.113 nan 4.420 nan 0.000 0.261 137 P C -0.418 176.204 177.300 -1.130 0.000 1.183 137 P CA 0.854 63.010 63.100 -1.573 0.000 0.761 137 P CB 0.521 31.567 31.700 -1.089 0.000 0.785 138 Y N -0.458 118.760 120.300 -1.804 0.000 4.604 138 Y HA -0.244 4.317 4.550 0.019 0.000 0.230 138 Y C 0.466 176.148 175.900 -0.362 0.000 1.066 138 Y CA 1.062 58.739 58.100 -0.704 0.000 1.990 138 Y CB -2.518 35.660 38.460 -0.471 0.000 1.619 138 Y HN 0.487 nan 8.280 nan 0.000 0.649 139 Q N 0.255 119.999 119.800 -0.093 0.000 2.322 139 Q HA 0.661 5.013 4.340 0.019 0.000 0.265 139 Q C -0.217 176.023 176.000 0.400 0.000 0.985 139 Q CA -0.449 55.488 55.803 0.222 0.000 0.849 139 Q CB 1.520 30.526 28.738 0.445 0.000 1.274 139 Q HN 0.237 nan 8.270 nan 0.000 0.449 140 M N 2.295 122.224 119.600 0.547 0.000 2.149 140 M HA 0.415 4.907 4.480 0.019 0.000 0.342 140 M C -1.433 175.280 176.300 0.689 0.000 1.068 140 M CA -0.551 55.112 55.300 0.605 0.000 0.991 140 M CB 1.060 34.060 32.600 0.668 0.000 1.596 140 M HN 0.458 nan 8.290 nan 0.000 0.439 141 W N 3.201 124.582 121.300 0.136 0.000 2.573 141 W HA 0.420 5.094 4.660 0.022 0.000 0.326 141 W C 0.712 177.351 176.519 0.201 0.000 1.049 141 W CA -1.112 56.223 57.345 -0.016 0.000 1.220 141 W CB 0.447 29.608 29.460 -0.499 0.000 1.373 141 W HN 0.659 nan 8.180 nan 0.000 0.507 142 L N 1.994 123.539 121.223 0.536 0.000 2.043 142 L HA -0.353 3.998 4.340 0.019 0.000 0.212 142 L C 1.654 178.820 176.870 0.494 0.000 1.075 142 L CA 1.692 56.871 54.840 0.565 0.000 0.752 142 L CB -0.633 41.739 42.059 0.521 0.000 0.891 142 L HN 0.453 nan 8.230 nan 0.000 0.432 143 N N 0.640 119.631 118.700 0.485 0.000 2.132 143 N HA -0.184 4.568 4.740 0.019 0.000 0.191 143 N C 1.839 177.430 175.510 0.135 0.000 1.015 143 N CA 1.492 54.711 53.050 0.282 0.000 0.864 143 N CB -0.790 37.892 38.487 0.326 0.000 1.006 143 N HN 0.393 nan 8.380 nan 0.000 0.430 144 G N 0.509 109.483 108.800 0.290 0.000 2.462 144 G HA2 -0.214 3.757 3.960 0.019 0.000 0.220 144 G HA3 -0.214 3.757 3.960 0.019 0.000 0.220 144 G C 1.428 176.429 174.900 0.169 0.000 1.121 144 G CA 0.433 45.699 45.100 0.276 0.000 0.758 144 G HN 0.248 nan 8.290 nan 0.000 0.559 145 L N -0.641 120.681 121.223 0.166 0.000 2.046 145 L HA 0.008 4.360 4.340 0.019 0.000 0.208 145 L C 2.443 179.316 176.870 0.005 0.000 1.077 145 L CA 1.625 56.491 54.840 0.043 0.000 0.747 145 L CB -0.580 41.386 42.059 -0.156 0.000 0.896 145 L HN 0.331 nan 8.230 nan 0.000 0.432 146 Y N -1.189 119.048 120.300 -0.106 0.000 2.286 146 Y HA -0.173 4.389 4.550 0.019 0.000 0.293 146 Y C 2.295 178.089 175.900 -0.176 0.000 1.124 146 Y CA 1.462 59.473 58.100 -0.148 0.000 1.178 146 Y CB -0.114 38.234 38.460 -0.186 0.000 1.010 146 Y HN 0.126 nan 8.280 nan 0.000 0.536 147 M N -0.576 118.815 119.600 -0.349 0.000 2.117 147 M HA -0.065 4.426 4.480 0.019 0.000 0.262 147 M C 2.200 178.355 176.300 -0.242 0.000 1.065 147 M CA 1.764 56.824 55.300 -0.399 0.000 1.114 147 M CB -1.761 30.658 32.600 -0.302 0.000 1.361 147 M HN 0.409 nan 8.290 nan 0.000 0.408 148 G N -1.713 107.048 108.800 -0.065 0.000 2.944 148 G HA2 0.302 4.274 3.960 0.019 0.000 0.220 148 G HA3 0.302 4.274 3.960 0.019 0.000 0.220 148 G C 1.402 176.422 174.900 0.200 0.000 1.100 148 G CA 0.510 45.683 45.100 0.122 0.000 0.780 148 G HN 0.521 nan 8.290 nan 0.000 0.539 149 G N 1.898 110.740 108.800 0.069 0.000 2.496 149 G HA2 -0.001 3.970 3.960 0.019 0.000 0.214 149 G HA3 -0.001 3.970 3.960 0.019 0.000 0.214 149 G C -0.088 174.835 174.900 0.039 0.000 1.234 149 G CA 0.989 46.114 45.100 0.042 0.000 0.807 149 G HN 0.253 nan 8.290 nan 0.000 0.543 150 P HA -0.169 nan 4.420 nan 0.000 0.216 150 P C 1.621 178.940 177.300 0.033 0.000 1.154 150 P CA 0.915 64.017 63.100 0.003 0.000 0.865 150 P CB -0.141 31.553 31.700 -0.010 0.000 0.789 151 F N 0.624 120.568 119.950 -0.009 0.000 2.095 151 F HA -0.233 4.305 4.527 0.019 0.000 0.298 151 F C 2.160 178.051 175.800 0.152 0.000 1.104 151 F CA 1.739 59.814 58.000 0.125 0.000 1.232 151 F CB -0.926 38.163 39.000 0.150 0.000 0.987 151 F HN -0.135 nan 8.300 nan 0.000 0.475 152 A N 0.708 123.646 122.820 0.197 0.000 1.908 152 A HA -0.156 4.175 4.320 0.019 0.000 0.218 152 A C 2.308 179.803 177.584 -0.149 0.000 1.181 152 A CA 1.948 54.005 52.037 0.034 0.000 0.627 152 A CB -1.174 17.788 19.000 -0.062 0.000 0.818 152 A HN 0.517 nan 8.150 nan 0.000 0.445 153 L N -1.129 120.013 121.223 -0.136 0.000 2.072 153 L HA -0.132 4.220 4.340 0.019 0.000 0.205 153 L C 2.538 179.251 176.870 -0.261 0.000 1.079 153 L CA 1.104 55.841 54.840 -0.171 0.000 0.752 153 L CB -0.543 41.534 42.059 0.030 0.000 0.906 153 L HN 0.234 nan 8.230 nan 0.000 0.436 154 K N -0.183 119.978 120.400 -0.399 0.000 2.057 154 K HA -0.210 4.121 4.320 0.019 0.000 0.207 154 K C 2.073 178.224 176.600 -0.748 0.000 1.049 154 K CA 1.593 57.418 56.287 -0.771 0.000 0.931 154 K CB -0.502 31.110 32.500 -1.481 0.000 0.714 154 K HN 0.252 nan 8.250 nan 0.000 0.440 155 Y N 1.276 121.194 120.300 -0.638 0.000 2.200 155 Y HA -0.192 4.369 4.550 0.019 0.000 0.290 155 Y C 2.193 177.963 175.900 -0.216 0.000 1.137 155 Y CA 1.475 59.421 58.100 -0.257 0.000 1.163 155 Y CB -0.195 38.096 38.460 -0.281 0.000 0.988 155 Y HN 0.092 nan 8.280 nan 0.000 0.518 156 A N 0.283 123.006 122.820 -0.162 0.000 1.908 156 A HA -0.275 4.056 4.320 0.019 0.000 0.218 156 A C 1.921 179.367 177.584 -0.230 0.000 1.181 156 A CA 2.282 54.125 52.037 -0.322 0.000 0.627 156 A CB -0.974 17.487 19.000 -0.900 0.000 0.818 156 A HN 0.698 nan 8.150 nan 0.000 0.445 157 N N -0.997 117.597 118.700 -0.176 0.000 2.300 157 N HA -0.019 4.733 4.740 0.019 0.000 0.179 157 N C 1.558 177.031 175.510 -0.062 0.000 1.016 157 N CA 0.880 53.907 53.050 -0.040 0.000 0.876 157 N CB -0.097 38.387 38.487 -0.004 0.000 0.979 157 N HN 0.397 nan 8.380 nan 0.000 0.432 158 L N 0.915 122.057 121.223 -0.135 0.000 2.109 158 L HA 0.019 4.370 4.340 0.019 0.000 0.207 158 L C 1.077 177.854 176.870 -0.155 0.000 1.086 158 L CA 1.675 56.455 54.840 -0.101 0.000 0.760 158 L CB 0.146 42.167 42.059 -0.064 0.000 0.910 158 L HN -0.081 nan 8.230 nan 0.000 0.437 159 K N -0.237 120.012 120.400 -0.253 0.000 2.387 159 K HA 0.223 4.554 4.320 0.019 0.000 0.203 159 K C -0.107 176.458 176.600 -0.059 0.000 1.030 159 K CA -0.066 56.110 56.287 -0.185 0.000 1.099 159 K CB 0.632 32.956 32.500 -0.294 0.000 0.863 159 K HN 0.240 nan 8.250 nan 0.000 0.529 160 Q N 0.805 120.583 119.800 -0.036 0.000 2.451 160 Q HA -0.193 4.159 4.340 0.019 0.000 0.305 160 Q C -1.010 175.010 176.000 0.035 0.000 1.345 160 Q CA 0.802 56.620 55.803 0.025 0.000 0.854 160 Q CB -2.071 26.692 28.738 0.040 0.000 1.162 160 Q HN 0.296 nan 8.270 nan 0.000 0.440 161 E N -0.419 119.781 120.200 -0.000 0.000 2.267 161 E HA 0.147 4.509 4.350 0.019 0.000 0.241 161 E C 0.985 177.558 176.600 -0.045 0.000 0.950 161 E CA 0.375 56.787 56.400 0.020 0.000 0.776 161 E CB 0.586 30.333 29.700 0.078 0.000 1.207 161 E HN 0.464 nan 8.360 nan 0.000 0.436 162 T N -0.715 113.883 114.554 0.072 0.000 2.897 162 T HA -0.241 4.120 4.350 0.019 0.000 0.271 162 T C 1.567 176.351 174.700 0.139 0.000 1.084 162 T CA 1.086 63.317 62.100 0.219 0.000 1.123 162 T CB 0.039 69.085 68.868 0.297 0.000 0.865 162 T HN 0.428 nan 8.240 nan 0.000 0.496 163 E N 0.979 121.216 120.200 0.063 0.000 2.130 163 E HA -0.142 4.219 4.350 0.019 0.000 0.196 163 E C 2.038 178.642 176.600 0.006 0.000 0.998 163 E CA 1.112 57.542 56.400 0.050 0.000 0.806 163 E CB -0.339 29.385 29.700 0.040 0.000 0.738 163 E HN 0.619 nan 8.360 nan 0.000 0.459 164 L N -0.061 121.106 121.223 -0.094 0.000 2.201 164 L HA -0.138 4.213 4.340 0.019 0.000 0.212 164 L C 2.194 178.980 176.870 -0.140 0.000 1.105 164 L CA 0.546 55.279 54.840 -0.178 0.000 0.775 164 L CB -0.326 41.580 42.059 -0.255 0.000 0.913 164 L HN 0.146 nan 8.230 nan 0.000 0.440 165 F N 0.558 120.522 119.950 0.022 0.000 2.113 165 F HA -0.196 4.343 4.527 0.019 0.000 0.297 165 F C 2.310 178.136 175.800 0.042 0.000 1.103 165 F CA 1.195 59.201 58.000 0.010 0.000 1.248 165 F CB -0.667 38.334 39.000 0.002 0.000 0.999 165 F HN 0.114 nan 8.300 nan 0.000 0.475 166 D N -0.261 120.287 120.400 0.247 0.000 2.144 166 D HA -0.210 4.442 4.640 0.019 0.000 0.199 166 D C 2.179 178.544 176.300 0.108 0.000 0.984 166 D CA 1.121 55.218 54.000 0.162 0.000 0.834 166 D CB -0.672 40.198 40.800 0.117 0.000 0.955 166 D HN 0.372 nan 8.370 nan 0.000 0.465 167 Q N 0.684 120.521 119.800 0.061 0.000 2.030 167 Q HA -0.159 4.192 4.340 0.019 0.000 0.204 167 Q C 2.076 178.112 176.000 0.059 0.000 0.986 167 Q CA 1.617 57.426 55.803 0.010 0.000 0.843 167 Q CB 0.012 28.711 28.738 -0.064 0.000 0.904 167 Q HN 0.117 nan 8.270 nan 0.000 0.420 168 V N 0.253 120.234 119.914 0.112 0.000 2.343 168 V HA -0.230 3.901 4.120 0.019 0.000 0.247 168 V C 2.399 178.692 176.094 0.333 0.000 1.051 168 V CA 1.452 63.876 62.300 0.206 0.000 1.036 168 V CB -0.458 31.522 31.823 0.262 0.000 0.654 168 V HN 0.280 nan 8.190 nan 0.000 0.451 169 V N -0.172 119.936 119.914 0.323 0.000 2.332 169 V HA -0.259 3.872 4.120 0.019 0.000 0.248 169 V C 2.377 178.615 176.094 0.240 0.000 1.055 169 V CA 2.237 64.722 62.300 0.308 0.000 1.038 169 V CB -0.578 31.330 31.823 0.142 0.000 0.651 169 V HN 0.526 nan 8.190 nan 0.000 0.450 170 L N -0.027 121.288 121.223 0.153 0.000 2.017 170 L HA -0.155 4.196 4.340 0.019 0.000 0.208 170 L C 2.547 179.491 176.870 0.123 0.000 1.073 170 L CA 1.910 56.813 54.840 0.106 0.000 0.745 170 L CB -0.851 41.232 42.059 0.040 0.000 0.894 170 L HN 0.257 nan 8.230 nan 0.000 0.432 171 Q N -0.099 119.767 119.800 0.111 0.000 2.061 171 Q HA -0.251 4.100 4.340 0.019 0.000 0.204 171 Q C 2.220 178.347 176.000 0.212 0.000 0.984 171 Q CA 1.835 57.723 55.803 0.141 0.000 0.846 171 Q CB -0.715 28.117 28.738 0.155 0.000 0.902 171 Q HN 0.615 nan 8.270 nan 0.000 0.421 172 E N 0.803 121.140 120.200 0.228 0.000 2.077 172 E HA -0.136 4.226 4.350 0.019 0.000 0.193 172 E C 1.989 178.783 176.600 0.324 0.000 0.989 172 E CA 1.550 58.105 56.400 0.257 0.000 0.800 172 E CB 0.115 29.974 29.700 0.265 0.000 0.746 172 E HN 0.369 nan 8.360 nan 0.000 0.452 173 S N 0.461 116.326 115.700 0.275 0.000 2.383 173 S HA -0.096 4.385 4.470 0.019 0.000 0.227 173 S C 2.372 177.039 174.600 0.111 0.000 1.026 173 S CA 0.935 59.251 58.200 0.194 0.000 0.981 173 S CB -0.658 62.627 63.200 0.142 0.000 0.818 173 S HN 0.264 nan 8.310 nan 0.000 0.472 174 L N 0.241 121.543 121.223 0.133 0.000 2.083 174 L HA -0.034 4.317 4.340 0.019 0.000 0.209 174 L C 2.963 179.908 176.870 0.125 0.000 1.083 174 L CA 1.442 56.350 54.840 0.114 0.000 0.752 174 L CB -0.544 41.645 42.059 0.218 0.000 0.899 174 L HN 0.350 nan 8.230 nan 0.000 0.433 175 M N -0.791 118.955 119.600 0.243 0.000 2.099 175 M HA -0.225 4.267 4.480 0.019 0.000 0.262 175 M C 2.518 178.915 176.300 0.161 0.000 1.067 175 M CA 1.672 57.157 55.300 0.310 0.000 1.124 175 M CB -0.356 32.560 32.600 0.528 0.000 1.353 175 M HN 0.140 nan 8.290 nan 0.000 0.410 176 R N 0.863 121.475 120.500 0.187 0.000 2.081 176 R HA -0.192 4.159 4.340 0.019 0.000 0.235 176 R C 2.164 178.293 176.300 -0.285 0.000 1.131 176 R CA 1.824 57.887 56.100 -0.061 0.000 0.960 176 R CB -0.218 30.197 30.300 0.191 0.000 0.856 176 R HN 0.232 nan 8.270 nan 0.000 0.436 177 K N -0.735 119.518 120.400 -0.245 0.000 2.063 177 K HA -0.192 4.140 4.320 0.019 0.000 0.208 177 K C 1.429 177.689 176.600 -0.566 0.000 1.048 177 K CA 1.690 57.727 56.287 -0.417 0.000 0.928 177 K CB -0.060 32.124 32.500 -0.528 0.000 0.713 177 K HN 0.436 nan 8.250 nan 0.000 0.442 178 H N -1.109 117.714 119.070 -0.412 0.000 2.547 178 H HA 0.041 4.608 4.556 0.018 0.000 0.272 178 H C 1.692 176.834 175.328 -0.311 0.000 0.971 178 H CA 1.551 57.230 56.048 -0.616 0.000 1.245 178 H CB 0.717 29.529 29.762 -1.582 0.000 1.440 178 H HN 0.462 nan 8.280 nan 0.000 0.540 179 T N -2.332 112.161 114.554 -0.101 0.000 2.985 179 T HA 0.083 4.445 4.350 0.019 0.000 0.254 179 T C 0.940 175.538 174.700 -0.171 0.000 1.021 179 T CA -0.393 61.743 62.100 0.060 0.000 0.957 179 T CB 0.714 69.700 68.868 0.195 0.000 1.047 179 T HN -0.012 nan 8.240 nan 0.000 0.511 180 K N 2.356 122.366 120.400 -0.650 0.000 2.416 180 K HA 0.115 4.446 4.320 0.019 0.000 0.283 180 K C -0.995 175.414 176.600 -0.317 0.000 1.037 180 K CA -0.234 55.480 56.287 -0.956 0.000 0.995 180 K CB 0.341 32.130 32.500 -1.185 0.000 0.938 180 K HN 0.146 nan 8.250 nan 0.000 0.475 181 D N 3.985 124.262 120.400 -0.204 0.000 2.280 181 D HA 0.204 4.855 4.640 0.019 0.000 0.243 181 D C 0.773 177.055 176.300 -0.031 0.000 1.129 181 D CA -0.146 53.846 54.000 -0.013 0.000 0.848 181 D CB 1.507 42.340 40.800 0.056 0.000 1.107 181 D HN 0.553 nan 8.370 nan 0.000 0.471 182 A N 5.057 127.882 122.820 0.010 0.000 1.883 182 A HA -0.207 4.124 4.320 0.019 0.000 0.217 182 A C 2.000 179.598 177.584 0.023 0.000 1.186 182 A CA 1.664 53.705 52.037 0.006 0.000 0.624 182 A CB -0.528 18.483 19.000 0.019 0.000 0.822 182 A HN 0.689 nan 8.150 nan 0.000 0.444 183 K N -0.873 119.561 120.400 0.056 0.000 1.987 183 K HA -0.203 4.128 4.320 0.019 0.000 0.216 183 K C 2.203 178.835 176.600 0.052 0.000 1.051 183 K CA 2.464 58.791 56.287 0.067 0.000 0.942 183 K CB -0.379 32.186 32.500 0.108 0.000 0.722 183 K HN 0.649 nan 8.250 nan 0.000 0.444 184 T N -3.921 110.654 114.554 0.036 0.000 3.035 184 T HA 0.177 4.539 4.350 0.019 0.000 0.259 184 T C 1.445 176.112 174.700 -0.056 0.000 1.078 184 T CA 0.866 62.970 62.100 0.007 0.000 1.132 184 T CB 0.311 69.123 68.868 -0.094 0.000 0.900 184 T HN 0.519 nan 8.240 nan 0.000 0.480 185 G N 1.159 109.901 108.800 -0.097 0.000 2.195 185 G HA2 -0.184 3.787 3.960 0.019 0.000 0.246 185 G HA3 -0.184 3.787 3.960 0.019 0.000 0.246 185 G C -0.025 174.824 174.900 -0.085 0.000 0.984 185 G CA 0.119 45.187 45.100 -0.053 0.000 0.633 185 G HN 0.622 nan 8.290 nan 0.000 0.525 186 L N 0.220 121.206 121.223 -0.396 0.000 2.439 186 L HA 0.702 5.053 4.340 0.019 0.000 0.261 186 L C 0.311 177.044 176.870 -0.228 0.000 1.153 186 L CA -0.908 53.565 54.840 -0.612 0.000 0.808 186 L CB 0.462 41.556 42.059 -1.608 0.000 1.126 186 L HN -0.034 nan 8.230 nan 0.000 0.460 187 F N -0.153 119.538 119.950 -0.431 0.000 2.443 187 F HA 0.397 4.935 4.527 0.018 0.000 0.335 187 F C 0.060 175.909 175.800 0.081 0.000 1.104 187 F CA -1.180 56.709 58.000 -0.185 0.000 1.013 187 F CB 0.753 39.579 39.000 -0.291 0.000 1.136 187 F HN 0.121 nan 8.300 nan 0.000 0.470 188 Y N 2.021 122.587 120.300 0.443 0.000 2.480 188 Y HA 0.029 4.587 4.550 0.013 0.000 0.338 188 Y C 1.931 177.979 175.900 0.247 0.000 1.220 188 Y CA 0.268 58.531 58.100 0.272 0.000 1.430 188 Y CB 0.189 38.722 38.460 0.122 0.000 1.311 188 Y HN 0.606 nan 8.280 nan 0.000 0.575 189 H N 1.875 121.063 119.070 0.197 0.000 2.321 189 H HA -0.084 4.483 4.556 0.018 0.000 0.295 189 H C -0.016 175.288 175.328 -0.040 0.000 1.102 189 H CA 1.317 57.407 56.048 0.070 0.000 1.266 189 H CB 0.008 29.753 29.762 -0.029 0.000 1.363 189 H HN 0.652 nan 8.280 nan 0.000 0.492 190 A N -2.008 120.686 122.820 -0.209 0.000 2.566 190 A HA 0.469 4.801 4.320 0.019 0.000 0.292 190 A C -1.898 175.809 177.584 0.205 0.000 1.112 190 A CA -0.236 51.632 52.037 -0.282 0.000 0.707 190 A CB 1.060 19.289 19.000 -1.285 0.000 1.302 190 A HN 0.348 nan 8.150 nan 0.000 0.409 191 W N 1.251 122.708 121.300 0.262 0.000 2.957 191 W HA 0.610 5.280 4.660 0.017 0.000 0.336 191 W C -1.875 174.864 176.519 0.367 0.000 1.087 191 W CA -0.397 57.148 57.345 0.333 0.000 1.235 191 W CB 1.813 31.419 29.460 0.244 0.000 1.399 191 W HN 0.632 nan 8.180 nan 0.000 0.480 192 D N 4.243 124.418 120.400 -0.375 0.000 2.461 192 D HA 0.092 4.744 4.640 0.019 0.000 0.240 192 D C 0.873 176.547 176.300 -1.043 0.000 1.094 192 D CA -0.093 53.546 54.000 -0.602 0.000 0.868 192 D CB 1.250 41.693 40.800 -0.594 0.000 1.062 192 D HN 0.702 nan 8.370 nan 0.000 0.530 193 E N 2.788 122.190 120.200 -1.330 0.000 2.160 193 E HA -0.225 4.137 4.350 0.019 0.000 0.195 193 E C 1.339 177.591 176.600 -0.579 0.000 0.991 193 E CA 1.190 56.929 56.400 -1.102 0.000 0.810 193 E CB 0.211 29.470 29.700 -0.735 0.000 0.742 193 E HN 0.518 nan 8.360 nan 0.000 0.466 194 A N 0.628 123.135 122.820 -0.522 0.000 2.119 194 A HA -0.025 4.307 4.320 0.019 0.000 0.216 194 A C 0.781 178.158 177.584 -0.346 0.000 1.152 194 A CA 0.775 52.545 52.037 -0.444 0.000 0.708 194 A CB -0.104 18.646 19.000 -0.418 0.000 0.805 194 A HN 0.282 nan 8.150 nan 0.000 0.460 195 K N -1.480 118.690 120.400 -0.384 0.000 3.071 195 K HA -0.222 4.109 4.320 0.019 0.000 0.265 195 K C 0.581 176.996 176.600 -0.307 0.000 1.060 195 K CA 1.223 57.313 56.287 -0.328 0.000 0.767 195 K CB -1.211 31.158 32.500 -0.219 0.000 1.241 195 K HN 0.596 nan 8.250 nan 0.000 0.486 196 K N -0.281 119.912 120.400 -0.345 0.000 2.308 196 K HA 0.159 4.490 4.320 0.019 0.000 0.197 196 K C 0.734 177.129 176.600 -0.342 0.000 1.049 196 K CA 0.107 56.224 56.287 -0.283 0.000 0.991 196 K CB 0.201 32.564 32.500 -0.229 0.000 0.836 196 K HN 0.078 nan 8.250 nan 0.000 0.500 197 M N 2.049 121.318 119.600 -0.551 0.000 2.248 197 M HA 0.037 4.528 4.480 0.019 0.000 0.337 197 M C -1.563 174.359 176.300 -0.630 0.000 1.121 197 M CA -2.027 52.833 55.300 -0.734 0.000 1.155 197 M CB -0.016 31.683 32.600 -1.501 0.000 1.514 197 M HN -0.108 nan 8.290 nan 0.000 0.452 198 P HA -0.144 nan 4.420 nan 0.000 0.222 198 P C 1.159 178.458 177.300 -0.001 0.000 1.147 198 P CA 1.676 64.727 63.100 -0.081 0.000 0.790 198 P CB -0.220 31.544 31.700 0.107 0.000 0.780 199 W N -0.414 120.753 121.300 -0.223 0.000 3.139 199 W HA 0.518 5.187 4.660 0.016 0.000 0.260 199 W C -0.000 176.334 176.519 -0.308 0.000 1.312 199 W CA -0.373 56.639 57.345 -0.555 0.000 1.606 199 W CB -0.772 28.207 29.460 -0.801 0.000 1.118 199 W HN -0.145 nan 8.180 nan 0.000 0.675 200 A N 3.450 126.039 122.820 -0.384 0.000 2.444 200 A HA 0.044 4.375 4.320 0.019 0.000 0.273 200 A C 0.468 177.994 177.584 -0.096 0.000 1.136 200 A CA -0.288 51.590 52.037 -0.265 0.000 0.799 200 A CB -0.247 18.424 19.000 -0.547 0.000 1.081 200 A HN 0.289 nan 8.150 nan 0.000 0.509 201 N N 2.173 120.864 118.700 -0.015 0.000 2.411 201 N HA -0.087 4.665 4.740 0.019 0.000 0.261 201 N C 0.795 176.294 175.510 -0.019 0.000 1.248 201 N CA 0.256 53.297 53.050 -0.015 0.000 0.885 201 N CB 0.787 39.255 38.487 -0.032 0.000 1.062 201 N HN 0.724 nan 8.380 nan 0.000 0.471 202 E N 3.271 123.461 120.200 -0.017 0.000 2.267 202 E HA -0.183 4.179 4.350 0.019 0.000 0.197 202 E C 0.785 177.384 176.600 -0.001 0.000 0.998 202 E CA 1.666 58.053 56.400 -0.022 0.000 0.830 202 E CB 0.272 29.963 29.700 -0.016 0.000 0.751 202 E HN 0.736 nan 8.360 nan 0.000 0.491 203 E N -1.810 118.401 120.200 0.019 0.000 2.132 203 E HA 0.006 4.367 4.350 0.019 0.000 0.193 203 E C 1.869 178.519 176.600 0.083 0.000 0.951 203 E CA 1.209 57.634 56.400 0.042 0.000 0.843 203 E CB 0.214 29.938 29.700 0.039 0.000 0.807 203 E HN 0.352 nan 8.360 nan 0.000 0.467 204 T N -3.042 111.570 114.554 0.097 0.000 3.040 204 T HA 0.242 4.604 4.350 0.019 0.000 0.252 204 T C 1.673 176.562 174.700 0.314 0.000 1.064 204 T CA 0.578 62.788 62.100 0.182 0.000 1.110 204 T CB 0.657 69.605 68.868 0.132 0.000 0.921 204 T HN 0.290 nan 8.240 nan 0.000 0.480 205 G N 0.601 109.505 108.800 0.174 0.000 2.179 205 G HA2 -0.252 3.719 3.960 0.019 0.000 0.260 205 G HA3 -0.252 3.719 3.960 0.019 0.000 0.260 205 G C 0.271 175.322 174.900 0.250 0.000 0.977 205 G CA -0.091 45.072 45.100 0.104 0.000 0.641 205 G HN 0.765 nan 8.290 nan 0.000 0.533 206 C N 1.812 121.281 119.300 0.282 0.000 2.443 206 C HA 0.723 5.194 4.460 0.019 0.000 0.369 206 C C 1.583 176.651 174.990 0.131 0.000 1.241 206 C CA 0.139 59.306 59.018 0.248 0.000 2.413 206 C CB 1.041 28.772 27.740 -0.015 0.000 2.451 206 C HN 0.969 nan 8.230 nan 0.000 0.595 207 S N 2.919 118.678 115.700 0.099 0.000 2.600 207 S HA 0.208 4.689 4.470 0.019 0.000 0.265 207 S C -1.483 172.992 174.600 -0.209 0.000 1.325 207 S CA -0.554 57.612 58.200 -0.056 0.000 1.002 207 S CB 0.416 63.331 63.200 -0.475 0.000 0.921 207 S HN 0.733 nan 8.310 nan 0.000 0.554 208 P HA 0.117 nan 4.420 nan 0.000 0.227 208 P C -0.127 177.148 177.300 -0.042 0.000 1.161 208 P CA 0.975 63.998 63.100 -0.128 0.000 0.788 208 P CB 0.182 31.898 31.700 0.028 0.000 0.822 209 E N -0.291 119.932 120.200 0.038 0.000 2.281 209 E HA 0.393 4.755 4.350 0.019 0.000 0.262 209 E C -0.736 175.762 176.600 -0.170 0.000 0.933 209 E CA -0.979 55.381 56.400 -0.067 0.000 0.809 209 E CB 0.770 30.500 29.700 0.051 0.000 1.242 209 E HN -0.044 nan 8.360 nan 0.000 0.418 210 F N 1.268 121.224 119.950 0.010 0.000 2.334 210 F HA 0.164 4.698 4.527 0.013 0.000 0.365 210 F C 0.092 175.794 175.800 -0.163 0.000 1.124 210 F CA -0.927 57.008 58.000 -0.108 0.000 1.166 210 F CB 0.189 39.070 39.000 -0.197 0.000 1.355 210 F HN 0.298 nan 8.300 nan 0.000 0.532 211 W N 3.873 124.974 121.300 -0.332 0.000 2.332 211 W HA 0.562 5.232 4.660 0.016 0.000 0.306 211 W C 0.824 177.140 176.519 -0.338 0.000 1.149 211 W CA -1.146 55.873 57.345 -0.544 0.000 1.271 211 W CB 1.013 29.889 29.460 -0.974 0.000 1.243 211 W HN 0.664 nan 8.180 nan 0.000 0.459 212 A N 5.850 128.333 122.820 -0.561 0.000 1.882 212 A HA -0.342 3.989 4.320 0.019 0.000 0.220 212 A C 2.196 179.226 177.584 -0.924 0.000 1.253 212 A CA 2.545 54.243 52.037 -0.565 0.000 0.664 212 A CB -0.880 17.850 19.000 -0.449 0.000 0.838 212 A HN 0.795 nan 8.150 nan 0.000 0.460 213 R N -0.097 119.545 120.500 -1.430 0.000 2.103 213 R HA -0.175 4.176 4.340 0.019 0.000 0.242 213 R C 2.539 178.132 176.300 -1.178 0.000 1.142 213 R CA 2.260 57.512 56.100 -1.412 0.000 0.960 213 R CB -0.388 29.056 30.300 -1.426 0.000 0.858 213 R HN 0.746 nan 8.270 nan 0.000 0.439 214 S N 0.329 115.336 115.700 -1.156 0.000 2.359 214 S HA -0.181 4.301 4.470 0.019 0.000 0.224 214 S C 2.024 176.566 174.600 -0.097 0.000 1.035 214 S CA 1.560 59.576 58.200 -0.306 0.000 1.018 214 S CB -0.575 62.524 63.200 -0.169 0.000 0.876 214 S HN 0.408 nan 8.310 nan 0.000 0.448 215 I N 2.344 122.786 120.570 -0.214 0.000 2.315 215 I HA -0.032 4.150 4.170 0.019 0.000 0.248 215 I C 2.912 178.988 176.117 -0.068 0.000 1.117 215 I CA 1.016 62.240 61.300 -0.126 0.000 1.404 215 I CB -1.022 36.878 38.000 -0.165 0.000 1.071 215 I HN 0.490 nan 8.210 nan 0.000 0.419 216 G N 0.248 108.902 108.800 -0.243 0.000 2.418 216 G HA2 -0.248 3.723 3.960 0.019 0.000 0.217 216 G HA3 -0.248 3.723 3.960 0.019 0.000 0.217 216 G C 1.413 176.162 174.900 -0.252 0.000 1.158 216 G CA 0.354 45.226 45.100 -0.380 0.000 0.771 216 G HN 0.426 nan 8.290 nan 0.000 0.545 217 W N -0.789 120.377 121.300 -0.223 0.000 2.358 217 W HA -0.033 4.638 4.660 0.019 0.000 0.303 217 W C 2.289 178.765 176.519 -0.072 0.000 1.208 217 W CA 0.459 57.693 57.345 -0.185 0.000 1.274 217 W CB -0.301 29.130 29.460 -0.048 0.000 1.138 217 W HN 0.234 nan 8.180 nan 0.000 0.515 218 Y N 1.034 121.397 120.300 0.105 0.000 2.114 218 Y HA -0.337 4.226 4.550 0.022 0.000 0.284 218 Y C 2.570 178.406 175.900 -0.107 0.000 1.143 218 Y CA 2.599 60.691 58.100 -0.013 0.000 1.135 218 Y CB -0.703 37.691 38.460 -0.110 0.000 0.980 218 Y HN -0.132 nan 8.280 nan 0.000 0.499 219 V N -1.408 118.555 119.914 0.082 0.000 2.427 219 V HA -0.300 3.832 4.120 0.019 0.000 0.248 219 V C 2.182 178.273 176.094 -0.005 0.000 1.051 219 V CA 1.991 64.282 62.300 -0.015 0.000 1.048 219 V CB -1.007 30.768 31.823 -0.079 0.000 0.666 219 V HN 0.585 nan 8.190 nan 0.000 0.456 220 M N 0.898 120.506 119.600 0.014 0.000 2.159 220 M HA -0.138 4.353 4.480 0.019 0.000 0.263 220 M C 2.283 178.629 176.300 0.076 0.000 1.063 220 M CA 2.195 57.541 55.300 0.077 0.000 1.110 220 M CB -0.187 32.349 32.600 -0.106 0.000 1.374 220 M HN 0.475 nan 8.290 nan 0.000 0.411 221 S N 1.085 116.796 115.700 0.017 0.000 2.348 221 S HA -0.127 4.355 4.470 0.019 0.000 0.221 221 S C 1.731 176.222 174.600 -0.181 0.000 1.033 221 S CA 1.606 59.789 58.200 -0.029 0.000 1.010 221 S CB -0.594 62.519 63.200 -0.146 0.000 0.891 221 S HN 0.526 nan 8.310 nan 0.000 0.442 222 L N 1.301 122.351 121.223 -0.288 0.000 2.012 222 L HA -0.187 4.164 4.340 0.019 0.000 0.210 222 L C 2.812 179.601 176.870 -0.136 0.000 1.073 222 L CA 1.355 55.984 54.840 -0.353 0.000 0.748 222 L CB -0.816 41.076 42.059 -0.279 0.000 0.891 222 L HN 0.334 nan 8.230 nan 0.000 0.431 223 A N -0.458 122.355 122.820 -0.012 0.000 1.978 223 A HA -0.221 4.110 4.320 0.019 0.000 0.220 223 A C 1.860 179.567 177.584 0.205 0.000 1.170 223 A CA 2.112 54.226 52.037 0.129 0.000 0.636 223 A CB -0.383 18.695 19.000 0.130 0.000 0.810 223 A HN 0.390 nan 8.150 nan 0.000 0.448 224 D N -1.166 119.334 120.400 0.167 0.000 2.301 224 D HA 0.081 4.732 4.640 0.019 0.000 0.206 224 D C 1.963 178.342 176.300 0.133 0.000 0.979 224 D CA 0.727 54.839 54.000 0.186 0.000 0.874 224 D CB -0.169 40.757 40.800 0.209 0.000 0.968 224 D HN 0.457 nan 8.370 nan 0.000 0.510 225 M N -0.064 119.571 119.600 0.059 0.000 2.349 225 M HA 0.071 4.562 4.480 0.019 0.000 0.266 225 M C 1.998 178.448 176.300 0.250 0.000 1.076 225 M CA 0.471 55.827 55.300 0.094 0.000 1.126 225 M CB 0.187 32.722 32.600 -0.109 0.000 1.392 225 M HN -0.044 nan 8.290 nan 0.000 0.440 226 I N 1.344 122.045 120.570 0.218 0.000 2.151 226 I HA -0.330 3.851 4.170 0.019 0.000 0.243 226 I C 2.419 178.635 176.117 0.165 0.000 1.080 226 I CA 1.842 63.260 61.300 0.197 0.000 1.339 226 I CB -0.544 37.377 38.000 -0.132 0.000 1.039 226 I HN 0.415 nan 8.210 nan 0.000 0.409 227 E N 0.499 120.821 120.200 0.202 0.000 2.409 227 E HA -0.184 4.177 4.350 0.019 0.000 0.198 227 E C 1.429 178.100 176.600 0.118 0.000 1.024 227 E CA 0.740 57.239 56.400 0.166 0.000 0.861 227 E CB -0.173 29.629 29.700 0.170 0.000 0.788 227 E HN 0.506 nan 8.360 nan 0.000 0.521 228 E N 0.814 121.096 120.200 0.137 0.000 2.318 228 E HA 0.113 4.475 4.350 0.019 0.000 0.193 228 E C 0.861 177.562 176.600 0.169 0.000 0.998 228 E CA 0.078 56.569 56.400 0.152 0.000 0.859 228 E CB 0.158 29.957 29.700 0.165 0.000 0.812 228 E HN 0.339 nan 8.360 nan 0.000 0.492 229 L N 3.383 124.630 121.223 0.040 0.000 2.467 229 L HA 0.093 4.444 4.340 0.019 0.000 0.270 229 L C -1.844 174.845 176.870 -0.301 0.000 1.205 229 L CA -1.481 53.180 54.840 -0.297 0.000 0.828 229 L CB -0.109 41.714 42.059 -0.393 0.000 1.101 229 L HN -0.093 nan 8.230 nan 0.000 0.479 230 P HA 0.077 nan 4.420 nan 0.000 0.272 230 P C -1.175 176.057 177.300 -0.114 0.000 1.223 230 P CA -0.481 62.466 63.100 -0.255 0.000 0.784 230 P CB 0.483 31.999 31.700 -0.306 0.000 0.923 231 K N 1.883 122.248 120.400 -0.058 0.000 2.485 231 K HA -0.058 4.273 4.320 0.019 0.000 0.277 231 K C 0.803 177.383 176.600 -0.033 0.000 0.990 231 K CA 0.295 56.566 56.287 -0.027 0.000 0.994 231 K CB 0.032 32.524 32.500 -0.015 0.000 0.906 231 K HN 0.436 nan 8.250 nan 0.000 0.488 232 K N -0.650 119.737 120.400 -0.022 0.000 3.547 232 K HA -0.221 4.110 4.320 0.019 0.000 0.309 232 K C 0.215 176.776 176.600 -0.065 0.000 1.324 232 K CA 0.863 57.126 56.287 -0.041 0.000 0.988 232 K CB -1.340 31.128 32.500 -0.053 0.000 1.261 232 K HN 0.711 nan 8.250 nan 0.000 0.444 233 H N 1.871 120.849 119.070 -0.155 0.000 3.001 233 H HA -0.005 4.563 4.556 0.019 0.000 0.334 233 H C -1.740 173.475 175.328 -0.189 0.000 1.034 233 H CA -0.727 55.197 56.048 -0.207 0.000 1.420 233 H CB 1.048 30.628 29.762 -0.303 0.000 1.405 233 H HN -0.137 nan 8.280 nan 0.000 0.593 234 P HA -0.141 nan 4.420 nan 0.000 0.217 234 P C 0.634 177.882 177.300 -0.088 0.000 1.148 234 P CA 1.572 64.552 63.100 -0.201 0.000 0.834 234 P CB 0.323 31.850 31.700 -0.288 0.000 0.783 235 N N -1.678 117.018 118.700 -0.007 0.000 2.467 235 N HA 0.044 4.795 4.740 0.019 0.000 0.184 235 N C 1.508 176.793 175.510 -0.375 0.000 1.106 235 N CA 0.148 52.948 53.050 -0.417 0.000 0.892 235 N CB -0.244 37.589 38.487 -1.091 0.000 0.969 235 N HN 0.039 nan 8.380 nan 0.000 0.454 236 R N -0.587 119.832 120.500 -0.136 0.000 2.096 236 R HA -0.094 4.258 4.340 0.019 0.000 0.235 236 R C 1.796 178.085 176.300 -0.017 0.000 1.127 236 R CA 1.065 57.126 56.100 -0.064 0.000 0.968 236 R CB -0.180 30.117 30.300 -0.004 0.000 0.861 236 R HN 0.460 nan 8.270 nan 0.000 0.440 237 H N -0.061 118.966 119.070 -0.072 0.000 2.431 237 H HA 0.044 4.612 4.556 0.019 0.000 0.295 237 H C 1.840 177.156 175.328 -0.019 0.000 1.038 237 H CA 0.983 57.010 56.048 -0.035 0.000 1.360 237 H CB 0.419 30.163 29.762 -0.030 0.000 1.433 237 H HN -0.046 nan 8.280 nan 0.000 0.536 238 V N 0.437 120.352 119.914 0.003 0.000 2.295 238 V HA -0.242 3.889 4.120 0.019 0.000 0.246 238 V C 2.367 178.516 176.094 0.091 0.000 1.049 238 V CA 1.656 63.960 62.300 0.008 0.000 1.024 238 V CB -0.636 31.162 31.823 -0.042 0.000 0.648 238 V HN 0.463 nan 8.190 nan 0.000 0.447 239 W N 0.648 121.910 121.300 -0.063 0.000 2.418 239 W HA -0.030 4.641 4.660 0.019 0.000 0.292 239 W C 2.501 178.911 176.519 -0.181 0.000 1.213 239 W CA 1.181 58.468 57.345 -0.095 0.000 1.283 239 W CB -0.837 28.557 29.460 -0.110 0.000 1.119 239 W HN 0.253 nan 8.180 nan 0.000 0.542 240 K N 0.587 120.959 120.400 -0.047 0.000 2.032 240 K HA -0.244 4.088 4.320 0.019 0.000 0.209 240 K C 1.822 178.353 176.600 -0.115 0.000 1.048 240 K CA 1.947 58.128 56.287 -0.177 0.000 0.927 240 K CB -0.413 31.969 32.500 -0.196 0.000 0.712 240 K HN -0.034 nan 8.250 nan 0.000 0.441 241 N N -0.458 118.140 118.700 -0.170 0.000 2.188 241 N HA -0.088 4.664 4.740 0.019 0.000 0.184 241 N C 1.348 176.843 175.510 -0.024 0.000 1.018 241 N CA 1.778 54.747 53.050 -0.135 0.000 0.858 241 N CB -0.029 38.320 38.487 -0.229 0.000 0.989 241 N HN 0.171 nan 8.380 nan 0.000 0.426 242 T N 0.539 115.116 114.554 0.038 0.000 2.746 242 T HA -0.118 4.243 4.350 0.019 0.000 0.267 242 T C 1.739 176.456 174.700 0.028 0.000 1.039 242 T CA 0.822 62.981 62.100 0.099 0.000 1.142 242 T CB -0.326 68.673 68.868 0.218 0.000 0.866 242 T HN 0.145 nan 8.240 nan 0.000 0.444 243 L N 1.299 122.517 121.223 -0.009 0.000 2.046 243 L HA -0.079 4.273 4.340 0.019 0.000 0.208 243 L C 2.428 179.247 176.870 -0.085 0.000 1.077 243 L CA 1.726 56.526 54.840 -0.067 0.000 0.747 243 L CB -0.780 41.235 42.059 -0.074 0.000 0.896 243 L HN 0.261 nan 8.230 nan 0.000 0.432 244 Q N -0.637 119.135 119.800 -0.048 0.000 2.061 244 Q HA -0.227 4.125 4.340 0.019 0.000 0.204 244 Q C 1.823 177.810 176.000 -0.021 0.000 0.984 244 Q CA 1.850 57.637 55.803 -0.027 0.000 0.846 244 Q CB -0.314 28.435 28.738 0.018 0.000 0.902 244 Q HN 0.533 nan 8.270 nan 0.000 0.421 245 D N 0.288 120.681 120.400 -0.011 0.000 2.117 245 D HA -0.111 4.540 4.640 0.019 0.000 0.198 245 D C 1.855 178.130 176.300 -0.041 0.000 0.982 245 D CA 1.187 55.186 54.000 -0.000 0.000 0.828 245 D CB -0.107 40.711 40.800 0.029 0.000 0.967 245 D HN 0.240 nan 8.370 nan 0.000 0.464 246 M N -0.108 119.434 119.600 -0.096 0.000 2.132 246 M HA -0.102 4.389 4.480 0.019 0.000 0.263 246 M C 1.904 178.058 176.300 -0.244 0.000 1.065 246 M CA 0.807 55.982 55.300 -0.208 0.000 1.122 246 M CB 0.011 32.408 32.600 -0.338 0.000 1.365 246 M HN 0.002 nan 8.290 nan 0.000 0.411 247 I N 0.604 121.033 120.570 -0.236 0.000 2.226 247 I HA -0.279 3.902 4.170 0.019 0.000 0.245 247 I C 2.374 178.398 176.117 -0.156 0.000 1.100 247 I CA 1.542 62.660 61.300 -0.302 0.000 1.374 247 I CB -1.222 36.516 38.000 -0.436 0.000 1.057 247 I HN 0.374 nan 8.210 nan 0.000 0.413 248 K N 0.991 121.371 120.400 -0.033 0.000 2.009 248 K HA -0.181 4.150 4.320 0.019 0.000 0.210 248 K C 2.280 178.890 176.600 0.016 0.000 1.049 248 K CA 2.108 58.445 56.287 0.083 0.000 0.929 248 K CB 0.074 32.621 32.500 0.078 0.000 0.714 248 K HN 0.153 nan 8.250 nan 0.000 0.440 249 S N 1.155 116.836 115.700 -0.032 0.000 2.359 249 S HA -0.146 4.335 4.470 0.019 0.000 0.224 249 S C 1.965 176.586 174.600 0.036 0.000 1.035 249 S CA 1.596 59.787 58.200 -0.015 0.000 1.018 249 S CB -0.312 62.856 63.200 -0.053 0.000 0.876 249 S HN 0.293 nan 8.310 nan 0.000 0.448 250 I N 1.072 121.578 120.570 -0.107 0.000 2.179 250 I HA -0.235 3.947 4.170 0.019 0.000 0.242 250 I C 2.233 178.438 176.117 0.148 0.000 1.088 250 I CA 0.881 62.068 61.300 -0.187 0.000 1.357 250 I CB -0.514 37.040 38.000 -0.744 0.000 1.051 250 I HN 0.347 nan 8.210 nan 0.000 0.409 251 C N 0.255 119.640 119.300 0.142 0.000 2.432 251 C HA -0.116 4.355 4.460 0.019 0.000 0.282 251 C C 2.846 177.933 174.990 0.162 0.000 1.388 251 C CA 0.613 59.820 59.018 0.314 0.000 1.777 251 C CB -1.428 26.494 27.740 0.302 0.000 1.882 251 C HN 0.465 nan 8.230 nan 0.000 0.520 252 R N -0.307 120.197 120.500 0.007 0.000 2.237 252 R HA -0.110 4.242 4.340 0.019 0.000 0.219 252 R C 0.968 177.036 176.300 -0.387 0.000 1.080 252 R CA 1.599 57.551 56.100 -0.247 0.000 0.995 252 R CB -0.237 29.806 30.300 -0.429 0.000 0.875 252 R HN 0.606 nan 8.270 nan 0.000 0.462 253 Y N 0.116 120.491 120.300 0.125 0.000 2.507 253 Y HA 0.217 4.774 4.550 0.012 0.000 0.254 253 Y C 0.274 176.196 175.900 0.036 0.000 1.171 253 Y CA -0.525 57.656 58.100 0.135 0.000 1.238 253 Y CB 0.071 38.646 38.460 0.190 0.000 1.148 253 Y HN 0.125 nan 8.280 nan 0.000 0.525 254 Q N 1.766 121.541 119.800 -0.042 0.000 2.349 254 Q HA -0.064 4.287 4.340 0.019 0.000 0.287 254 Q C -0.497 175.246 176.000 -0.428 0.000 1.044 254 Q CA -0.162 55.191 55.803 -0.750 0.000 0.918 254 Q CB 0.568 28.899 28.738 -0.680 0.000 1.242 254 Q HN 0.173 nan 8.270 nan 0.000 0.405 255 D N 2.929 123.011 120.400 -0.529 0.000 2.363 255 D HA -0.014 4.637 4.640 0.019 0.000 0.263 255 D C 0.744 176.918 176.300 -0.210 0.000 1.258 255 D CA 0.377 54.218 54.000 -0.265 0.000 0.907 255 D CB 0.777 41.354 40.800 -0.371 0.000 1.107 255 D HN 0.606 nan 8.370 nan 0.000 0.495 256 K N 3.114 123.451 120.400 -0.106 0.000 2.103 256 K HA -0.222 4.109 4.320 0.019 0.000 0.207 256 K C 1.512 178.071 176.600 -0.068 0.000 1.048 256 K CA 1.329 57.567 56.287 -0.081 0.000 0.930 256 K CB 0.169 32.645 32.500 -0.041 0.000 0.716 256 K HN 0.583 nan 8.250 nan 0.000 0.444 257 E N -0.779 119.385 120.200 -0.059 0.000 2.051 257 E HA -0.114 4.247 4.350 0.019 0.000 0.189 257 E C 1.554 178.126 176.600 -0.047 0.000 0.979 257 E CA 1.603 57.978 56.400 -0.041 0.000 0.803 257 E CB 0.190 29.870 29.700 -0.033 0.000 0.761 257 E HN 0.491 nan 8.360 nan 0.000 0.451 258 T N -4.061 110.421 114.554 -0.120 0.000 3.015 258 T HA 0.275 4.637 4.350 0.019 0.000 0.250 258 T C 1.467 176.106 174.700 -0.102 0.000 1.057 258 T CA 0.616 62.656 62.100 -0.100 0.000 1.066 258 T CB 0.753 69.462 68.868 -0.264 0.000 0.959 258 T HN 0.308 nan 8.240 nan 0.000 0.488 259 G N 1.328 110.001 108.800 -0.211 0.000 2.159 259 G HA2 -0.202 3.770 3.960 0.019 0.000 0.256 259 G HA3 -0.202 3.770 3.960 0.019 0.000 0.256 259 G C -0.039 174.562 174.900 -0.498 0.000 0.977 259 G CA 0.462 45.385 45.100 -0.296 0.000 0.652 259 G HN 0.625 nan 8.290 nan 0.000 0.531 260 L N -1.274 119.679 121.223 -0.450 0.000 2.397 260 L HA 0.747 5.098 4.340 0.019 0.000 0.266 260 L C 0.647 177.170 176.870 -0.578 0.000 1.040 260 L CA -1.403 53.212 54.840 -0.375 0.000 0.800 260 L CB 0.785 42.748 42.059 -0.160 0.000 1.324 260 L HN 0.109 nan 8.230 nan 0.000 0.469 261 W N -0.874 120.328 121.300 -0.162 0.000 2.706 261 W HA 0.408 5.077 4.660 0.016 0.000 0.346 261 W C -0.849 175.499 176.519 -0.285 0.000 1.071 261 W CA -0.636 56.624 57.345 -0.142 0.000 1.206 261 W CB 1.482 31.009 29.460 0.113 0.000 1.413 261 W HN 0.234 nan 8.180 nan 0.000 0.542 262 Y N 0.676 121.065 120.300 0.148 0.000 2.307 262 Y HA -0.038 4.526 4.550 0.023 0.000 0.324 262 Y C 1.644 177.436 175.900 -0.181 0.000 1.238 262 Y CA 0.002 58.075 58.100 -0.044 0.000 1.280 262 Y CB 0.810 39.255 38.460 -0.024 0.000 1.248 262 Y HN 0.405 nan 8.280 nan 0.000 0.508 263 Q N 1.237 120.856 119.800 -0.301 0.000 2.096 263 Q HA -0.143 4.208 4.340 0.019 0.000 0.208 263 Q C -0.252 175.641 176.000 -0.179 0.000 0.993 263 Q CA 1.845 57.362 55.803 -0.477 0.000 0.862 263 Q CB -0.067 28.017 28.738 -1.090 0.000 0.915 263 Q HN 0.494 nan 8.270 nan 0.000 0.416 264 I N 1.367 121.867 120.570 -0.117 0.000 2.371 264 I HA 0.053 4.234 4.170 0.019 0.000 0.282 264 I C 1.054 177.208 176.117 0.061 0.000 1.031 264 I CA -0.346 60.942 61.300 -0.019 0.000 1.180 264 I CB 0.695 38.722 38.000 0.045 0.000 1.336 264 I HN 0.033 nan 8.210 nan 0.000 0.467 265 V N 5.171 125.112 119.914 0.046 0.000 2.236 265 V HA -0.306 3.825 4.120 0.019 0.000 0.255 265 V C 1.844 177.889 176.094 -0.083 0.000 1.068 265 V CA 2.524 64.845 62.300 0.034 0.000 1.044 265 V CB -0.638 31.119 31.823 -0.110 0.000 0.653 265 V HN 0.829 nan 8.190 nan 0.000 0.448 266 D N -0.508 119.762 120.400 -0.216 0.000 2.319 266 D HA -0.019 4.632 4.640 0.019 0.000 0.230 266 D C 0.821 177.135 176.300 0.024 0.000 1.094 266 D CA 0.212 54.043 54.000 -0.282 0.000 0.856 266 D CB -0.162 40.457 40.800 -0.303 0.000 0.915 266 D HN 0.468 nan 8.370 nan 0.000 0.517 267 K N 0.155 120.575 120.400 0.033 0.000 3.239 267 K HA 0.300 4.631 4.320 0.019 0.000 0.204 267 K C 1.270 177.776 176.600 -0.156 0.000 1.126 267 K CA -0.302 55.990 56.287 0.008 0.000 0.948 267 K CB 1.167 33.725 32.500 0.098 0.000 0.818 267 K HN 0.042 nan 8.250 nan 0.000 0.480 268 G N 0.866 109.471 108.800 -0.325 0.000 2.470 268 G HA2 -0.226 3.745 3.960 0.019 0.000 0.220 268 G HA3 -0.226 3.745 3.960 0.019 0.000 0.220 268 G C 0.930 175.468 174.900 -0.603 0.000 1.121 268 G CA 0.738 45.213 45.100 -1.042 0.000 0.766 268 G HN 0.235 nan 8.290 nan 0.000 0.553 269 D N 0.473 120.730 120.400 -0.239 0.000 2.144 269 D HA -0.022 4.629 4.640 0.019 0.000 0.200 269 D C 1.420 177.669 176.300 -0.085 0.000 0.978 269 D CA 0.272 54.201 54.000 -0.118 0.000 0.833 269 D CB -0.052 40.718 40.800 -0.050 0.000 0.961 269 D HN 0.246 nan 8.370 nan 0.000 0.470 270 R N 0.940 121.397 120.500 -0.072 0.000 2.538 270 R HA 0.037 4.389 4.340 0.019 0.000 0.282 270 R C 1.494 177.814 176.300 0.034 0.000 1.009 270 R CA 0.190 56.290 56.100 0.001 0.000 1.063 270 R CB 0.384 30.719 30.300 0.058 0.000 0.945 270 R HN 0.102 nan 8.270 nan 0.000 0.414 271 S N 1.068 116.803 115.700 0.059 0.000 2.481 271 S HA -0.124 4.357 4.470 0.019 0.000 0.231 271 S C 1.053 175.736 174.600 0.138 0.000 0.996 271 S CA 1.052 59.301 58.200 0.082 0.000 0.942 271 S CB -0.030 63.208 63.200 0.062 0.000 0.768 271 S HN 0.746 nan 8.310 nan 0.000 0.520 272 D N 0.696 121.205 120.400 0.182 0.000 2.349 272 D HA 0.100 4.751 4.640 0.019 0.000 0.215 272 D C 0.591 177.097 176.300 0.344 0.000 1.016 272 D CA -0.078 54.066 54.000 0.240 0.000 0.870 272 D CB -0.576 40.377 40.800 0.256 0.000 0.917 272 D HN 0.270 nan 8.370 nan 0.000 0.524 273 N N 0.633 119.509 118.700 0.292 0.000 2.379 273 N HA 0.259 5.011 4.740 0.019 0.000 0.260 273 N C -0.441 175.325 175.510 0.427 0.000 1.254 273 N CA -0.269 52.917 53.050 0.227 0.000 0.958 273 N CB 0.696 39.210 38.487 0.046 0.000 1.208 273 N HN 0.251 nan 8.380 nan 0.000 0.532 274 W N -0.016 121.439 121.300 0.258 0.000 3.057 274 W HA 0.345 5.017 4.660 0.020 0.000 0.328 274 W C -1.742 174.960 176.519 0.304 0.000 1.232 274 W CA -0.710 56.808 57.345 0.288 0.000 1.187 274 W CB 0.053 29.588 29.460 0.124 0.000 1.417 274 W HN 0.141 nan 8.180 nan 0.000 0.569 275 L N 2.685 124.086 121.223 0.296 0.000 2.361 275 L HA 0.211 4.563 4.340 0.019 0.000 0.278 275 L C 0.670 177.623 176.870 0.137 0.000 1.113 275 L CA 0.319 55.133 54.840 -0.044 0.000 0.849 275 L CB 0.594 42.550 42.059 -0.172 0.000 1.155 275 L HN 0.264 nan 8.230 nan 0.000 0.452 276 E N 1.946 122.126 120.200 -0.033 0.000 2.191 276 E HA 0.224 4.586 4.350 0.019 0.000 0.278 276 E C 0.080 176.680 176.600 0.001 0.000 0.972 276 E CA -0.187 56.225 56.400 0.020 0.000 0.804 276 E CB 1.960 31.514 29.700 -0.243 0.000 1.110 276 E HN 0.574 nan 8.360 nan 0.000 0.394 277 S N 2.077 117.809 115.700 0.055 0.000 2.357 277 S HA -0.148 4.333 4.470 0.019 0.000 0.221 277 S C 1.838 176.412 174.600 -0.043 0.000 1.031 277 S CA 1.421 59.640 58.200 0.032 0.000 0.982 277 S CB -0.114 63.127 63.200 0.069 0.000 0.853 277 S HN 0.703 nan 8.310 nan 0.000 0.458 278 S N 1.905 117.546 115.700 -0.099 0.000 2.368 278 S HA -0.048 4.433 4.470 0.019 0.000 0.225 278 S C 2.115 176.449 174.600 -0.444 0.000 1.030 278 S CA 1.296 59.369 58.200 -0.212 0.000 0.999 278 S CB -1.215 61.864 63.200 -0.202 0.000 0.844 278 S HN 0.494 nan 8.310 nan 0.000 0.459 279 G N 1.294 109.765 108.800 -0.548 0.000 2.421 279 G HA2 -0.140 3.832 3.960 0.019 0.000 0.216 279 G HA3 -0.140 3.832 3.960 0.019 0.000 0.216 279 G C 1.637 175.937 174.900 -0.999 0.000 1.171 279 G CA 1.012 45.569 45.100 -0.905 0.000 0.775 279 G HN 0.582 nan 8.290 nan 0.000 0.543 280 S N -0.230 115.203 115.700 -0.446 0.000 2.370 280 S HA -0.197 4.285 4.470 0.019 0.000 0.226 280 S C 2.429 176.946 174.600 -0.137 0.000 1.033 280 S CA 1.356 59.512 58.200 -0.072 0.000 1.011 280 S CB -0.583 62.759 63.200 0.236 0.000 0.852 280 S HN 0.520 nan 8.310 nan 0.000 0.457 281 C N 1.243 120.450 119.300 -0.155 0.000 2.425 281 C HA 0.048 4.520 4.460 0.019 0.000 0.277 281 C C 2.486 177.360 174.990 -0.192 0.000 1.280 281 C CA 0.384 59.335 59.018 -0.112 0.000 1.744 281 C CB -1.503 26.207 27.740 -0.050 0.000 1.989 281 C HN 0.531 nan 8.230 nan 0.000 0.491 282 L N -0.665 120.320 121.223 -0.396 0.000 2.093 282 L HA -0.147 4.204 4.340 0.019 0.000 0.208 282 L C 2.562 179.288 176.870 -0.239 0.000 1.085 282 L CA 1.538 56.138 54.840 -0.400 0.000 0.755 282 L CB -0.698 40.955 42.059 -0.677 0.000 0.904 282 L HN 0.312 nan 8.230 nan 0.000 0.435 283 Y N -0.526 119.537 120.300 -0.395 0.000 2.200 283 Y HA -0.196 4.365 4.550 0.019 0.000 0.290 283 Y C 2.605 178.319 175.900 -0.310 0.000 1.137 283 Y CA 0.822 58.620 58.100 -0.504 0.000 1.163 283 Y CB -0.840 36.997 38.460 -1.038 0.000 0.988 283 Y HN 0.121 nan 8.280 nan 0.000 0.518 284 M N -1.731 117.847 119.600 -0.038 0.000 2.108 284 M HA -0.267 4.224 4.480 0.019 0.000 0.261 284 M C 2.091 178.371 176.300 -0.033 0.000 1.066 284 M CA 1.990 57.298 55.300 0.013 0.000 1.107 284 M CB -0.656 31.971 32.600 0.045 0.000 1.356 284 M HN 0.304 nan 8.290 nan 0.000 0.406 285 Y N 0.707 120.930 120.300 -0.128 0.000 2.163 285 Y HA -0.186 4.375 4.550 0.018 0.000 0.288 285 Y C 2.376 178.216 175.900 -0.099 0.000 1.136 285 Y CA 1.721 59.749 58.100 -0.120 0.000 1.147 285 Y CB -0.321 38.057 38.460 -0.136 0.000 0.987 285 Y HN 0.153 nan 8.280 nan 0.000 0.509 286 A N 0.304 123.132 122.820 0.013 0.000 1.933 286 A HA -0.135 4.196 4.320 0.019 0.000 0.218 286 A C 2.256 179.742 177.584 -0.163 0.000 1.175 286 A CA 1.848 53.853 52.037 -0.053 0.000 0.628 286 A CB -1.035 17.955 19.000 -0.016 0.000 0.814 286 A HN 0.594 nan 8.150 nan 0.000 0.444 287 I N -0.505 119.961 120.570 -0.174 0.000 2.233 287 I HA -0.224 3.957 4.170 0.019 0.000 0.243 287 I C 2.991 179.007 176.117 -0.168 0.000 1.093 287 I CA 0.977 62.160 61.300 -0.195 0.000 1.380 287 I CB -0.372 37.541 38.000 -0.145 0.000 1.067 287 I HN 0.351 nan 8.210 nan 0.000 0.413 288 A N 0.893 123.601 122.820 -0.187 0.000 1.877 288 A HA -0.271 4.060 4.320 0.019 0.000 0.216 288 A C 2.273 179.701 177.584 -0.260 0.000 1.186 288 A CA 2.106 54.024 52.037 -0.199 0.000 0.620 288 A CB -0.495 18.371 19.000 -0.224 0.000 0.822 288 A HN 0.258 nan 8.150 nan 0.000 0.443 289 K N -0.029 120.133 120.400 -0.396 0.000 2.032 289 K HA -0.064 4.267 4.320 0.019 0.000 0.209 289 K C 1.911 178.372 176.600 -0.233 0.000 1.048 289 K CA 1.930 57.988 56.287 -0.382 0.000 0.927 289 K CB -1.033 31.141 32.500 -0.544 0.000 0.712 289 K HN 0.306 nan 8.250 nan 0.000 0.441 290 G N 0.688 109.400 108.800 -0.147 0.000 2.418 290 G HA2 -0.204 3.768 3.960 0.019 0.000 0.217 290 G HA3 -0.204 3.768 3.960 0.019 0.000 0.217 290 G C 1.621 176.430 174.900 -0.152 0.000 1.158 290 G CA 1.125 46.196 45.100 -0.049 0.000 0.771 290 G HN 0.342 nan 8.290 nan 0.000 0.545 291 I N 1.006 121.498 120.570 -0.130 0.000 2.202 291 I HA -0.155 4.026 4.170 0.019 0.000 0.242 291 I C 2.439 178.467 176.117 -0.149 0.000 1.091 291 I CA 0.836 62.080 61.300 -0.093 0.000 1.368 291 I CB -0.236 37.737 38.000 -0.045 0.000 1.058 291 I HN 0.076 nan 8.210 nan 0.000 0.410 292 N N 0.993 119.584 118.700 -0.182 0.000 2.166 292 N HA -0.146 4.605 4.740 0.019 0.000 0.186 292 N C 1.561 176.921 175.510 -0.250 0.000 1.019 292 N CA 1.112 54.052 53.050 -0.183 0.000 0.856 292 N CB -0.209 38.175 38.487 -0.173 0.000 0.993 292 N HN 0.288 nan 8.380 nan 0.000 0.426 293 K N -0.142 120.005 120.400 -0.422 0.000 2.426 293 K HA 0.139 4.470 4.320 0.019 0.000 0.193 293 K C 0.899 177.117 176.600 -0.636 0.000 1.028 293 K CA 0.305 56.203 56.287 -0.648 0.000 1.047 293 K CB 0.056 31.824 32.500 -1.220 0.000 0.821 293 K HN 0.293 nan 8.250 nan 0.000 0.513 294 G N 1.323 109.880 108.800 -0.404 0.000 2.136 294 G HA2 -0.278 3.694 3.960 0.019 0.000 0.242 294 G HA3 -0.278 3.694 3.960 0.019 0.000 0.242 294 G C 0.410 175.287 174.900 -0.039 0.000 0.989 294 G CA 0.238 45.232 45.100 -0.177 0.000 0.682 294 G HN 0.232 nan 8.290 nan 0.000 0.522 295 Y N -0.501 119.796 120.300 -0.005 0.000 2.448 295 Y HA 0.498 5.059 4.550 0.019 0.000 0.289 295 Y C 1.758 177.656 175.900 -0.003 0.000 1.114 295 Y CA 0.022 58.118 58.100 -0.006 0.000 1.235 295 Y CB 0.105 38.554 38.460 -0.018 0.000 1.045 295 Y HN 0.322 nan 8.280 nan 0.000 0.554 296 L N -0.133 121.164 121.223 0.123 0.000 2.341 296 L HA 0.312 4.663 4.340 0.019 0.000 0.267 296 L C -0.116 176.854 176.870 0.168 0.000 1.009 296 L CA -1.082 53.833 54.840 0.125 0.000 0.819 296 L CB 1.604 43.664 42.059 0.001 0.000 1.323 296 L HN -0.097 nan 8.230 nan 0.000 0.425 297 D N 1.638 122.195 120.400 0.262 0.000 2.455 297 D HA -0.034 4.617 4.640 0.019 0.000 0.241 297 D C 0.890 177.286 176.300 0.159 0.000 1.138 297 D CA -0.033 54.060 54.000 0.153 0.000 0.877 297 D CB 1.149 41.990 40.800 0.067 0.000 1.187 297 D HN 0.412 nan 8.370 nan 0.000 0.451 298 R N 3.002 123.542 120.500 0.067 0.000 2.303 298 R HA -0.123 4.228 4.340 0.019 0.000 0.225 298 R C 1.566 177.885 176.300 0.032 0.000 1.114 298 R CA 0.819 56.947 56.100 0.047 0.000 1.007 298 R CB -0.461 29.845 30.300 0.010 0.000 0.861 298 R HN 0.563 nan 8.270 nan 0.000 0.471 299 A N -0.528 122.278 122.820 -0.023 0.000 2.070 299 A HA -0.163 4.168 4.320 0.019 0.000 0.220 299 A C 1.438 178.958 177.584 -0.106 0.000 1.159 299 A CA 0.857 52.835 52.037 -0.097 0.000 0.656 299 A CB -0.504 18.387 19.000 -0.182 0.000 0.800 299 A HN 0.320 nan 8.150 nan 0.000 0.453 300 Y N -0.009 120.291 120.300 0.000 0.000 2.574 300 Y HA -0.101 4.460 4.550 0.018 0.000 0.294 300 Y C 2.194 178.106 175.900 0.019 0.000 1.142 300 Y CA 1.064 59.171 58.100 0.012 0.000 1.314 300 Y CB -0.236 38.227 38.460 0.007 0.000 0.991 300 Y HN 0.566 nan 8.280 nan 0.000 0.555 301 E N -0.267 120.012 120.200 0.133 0.000 2.118 301 E HA -0.215 4.147 4.350 0.019 0.000 0.195 301 E C 1.645 178.296 176.600 0.086 0.000 0.992 301 E CA 1.804 58.256 56.400 0.088 0.000 0.804 301 E CB 0.056 29.783 29.700 0.045 0.000 0.741 301 E HN 0.387 nan 8.360 nan 0.000 0.458 302 T N -0.126 114.467 114.554 0.065 0.000 2.777 302 T HA -0.113 4.248 4.350 0.019 0.000 0.266 302 T C 1.864 176.614 174.700 0.083 0.000 1.040 302 T CA 1.643 63.777 62.100 0.057 0.000 1.141 302 T CB -0.444 68.436 68.868 0.020 0.000 0.868 302 T HN 0.226 nan 8.240 nan 0.000 0.444 303 T N 2.463 117.084 114.554 0.112 0.000 2.720 303 T HA -0.056 4.305 4.350 0.019 0.000 0.268 303 T C 1.886 176.694 174.700 0.181 0.000 1.037 303 T CA 0.890 63.079 62.100 0.149 0.000 1.144 303 T CB -0.455 68.565 68.868 0.253 0.000 0.864 303 T HN 0.110 nan 8.240 nan 0.000 0.444 304 L N 0.950 122.285 121.223 0.187 0.000 2.017 304 L HA 0.073 4.424 4.340 0.019 0.000 0.208 304 L C 2.122 179.094 176.870 0.169 0.000 1.073 304 L CA 1.622 56.565 54.840 0.172 0.000 0.745 304 L CB -0.671 41.454 42.059 0.109 0.000 0.894 304 L HN 0.247 nan 8.230 nan 0.000 0.432 305 L N -0.491 120.826 121.223 0.157 0.000 2.201 305 L HA -0.181 4.171 4.340 0.019 0.000 0.212 305 L C 2.572 179.564 176.870 0.204 0.000 1.105 305 L CA 1.338 56.305 54.840 0.212 0.000 0.775 305 L CB -0.655 41.513 42.059 0.182 0.000 0.913 305 L HN 0.365 nan 8.230 nan 0.000 0.440 306 K N 0.824 121.303 120.400 0.133 0.000 2.103 306 K HA -0.122 4.209 4.320 0.019 0.000 0.204 306 K C 2.151 178.794 176.600 0.071 0.000 1.052 306 K CA 1.155 57.489 56.287 0.079 0.000 0.945 306 K CB 0.012 32.530 32.500 0.031 0.000 0.722 306 K HN 0.222 nan 8.250 nan 0.000 0.443 307 A N 0.516 123.400 122.820 0.107 0.000 1.898 307 A HA -0.172 4.160 4.320 0.019 0.000 0.216 307 A C 2.037 179.724 177.584 0.172 0.000 1.181 307 A CA 1.171 53.279 52.037 0.119 0.000 0.620 307 A CB -0.874 18.287 19.000 0.267 0.000 0.819 307 A HN 0.559 nan 8.150 nan 0.000 0.442 308 Y N 0.805 121.137 120.300 0.053 0.000 2.128 308 Y HA -0.280 4.281 4.550 0.018 0.000 0.284 308 Y C 2.535 178.443 175.900 0.013 0.000 1.154 308 Y CA 2.356 60.465 58.100 0.015 0.000 1.149 308 Y CB -0.718 37.752 38.460 0.016 0.000 0.976 308 Y HN 0.448 nan 8.280 nan 0.000 0.505 309 Q N 0.126 119.918 119.800 -0.013 0.000 2.030 309 Q HA -0.079 4.272 4.340 0.019 0.000 0.204 309 Q C 2.487 178.424 176.000 -0.105 0.000 0.986 309 Q CA 2.479 58.212 55.803 -0.117 0.000 0.843 309 Q CB -1.247 27.489 28.738 -0.003 0.000 0.904 309 Q HN 0.495 nan 8.270 nan 0.000 0.420 310 G N 0.623 109.417 108.800 -0.009 0.000 2.422 310 G HA2 -0.218 3.753 3.960 0.019 0.000 0.218 310 G HA3 -0.218 3.753 3.960 0.019 0.000 0.218 310 G C 1.371 176.306 174.900 0.059 0.000 1.146 310 G CA 0.843 45.986 45.100 0.071 0.000 0.769 310 G HN 0.400 nan 8.290 nan 0.000 0.547 311 L N 0.914 122.156 121.223 0.032 0.000 1.970 311 L HA -0.079 4.272 4.340 0.019 0.000 0.212 311 L C 2.640 179.505 176.870 -0.007 0.000 1.071 311 L CA 1.605 56.481 54.840 0.060 0.000 0.751 311 L CB -0.443 41.688 42.059 0.120 0.000 0.889 311 L HN 0.109 nan 8.230 nan 0.000 0.432 312 I N -0.317 120.164 120.570 -0.148 0.000 2.163 312 I HA -0.325 3.857 4.170 0.019 0.000 0.243 312 I C 2.594 178.599 176.117 -0.186 0.000 1.085 312 I CA 1.864 63.015 61.300 -0.249 0.000 1.347 312 I CB -1.494 36.190 38.000 -0.527 0.000 1.044 312 I HN 0.599 nan 8.210 nan 0.000 0.408 313 Q N 0.118 119.794 119.800 -0.205 0.000 2.050 313 Q HA -0.216 4.135 4.340 0.019 0.000 0.202 313 Q C 2.126 177.938 176.000 -0.313 0.000 0.980 313 Q CA 1.623 57.261 55.803 -0.276 0.000 0.840 313 Q CB 0.000 28.511 28.738 -0.378 0.000 0.898 313 Q HN 0.562 nan 8.270 nan 0.000 0.424 314 H N -1.216 117.817 119.070 -0.062 0.000 2.595 314 H HA 0.163 4.731 4.556 0.020 0.000 0.265 314 H C 0.923 176.219 175.328 -0.054 0.000 0.953 314 H CA 0.496 56.514 56.048 -0.050 0.000 1.197 314 H CB 0.850 30.588 29.762 -0.040 0.000 1.438 314 H HN 0.131 nan 8.280 nan 0.000 0.531 315 K N 0.965 121.387 120.400 0.036 0.000 2.402 315 K HA 0.116 4.447 4.320 0.019 0.000 0.204 315 K C 0.728 177.254 176.600 -0.122 0.000 1.056 315 K CA 0.182 56.462 56.287 -0.013 0.000 1.069 315 K CB 1.413 33.931 32.500 0.031 0.000 0.888 315 K HN 0.249 nan 8.250 nan 0.000 0.546 316 T N -0.578 113.871 114.554 -0.175 0.000 2.916 316 T HA 0.669 5.030 4.350 0.019 0.000 0.292 316 T C -0.699 173.812 174.700 -0.315 0.000 1.055 316 T CA -0.628 61.253 62.100 -0.365 0.000 1.009 316 T CB 2.675 71.299 68.868 -0.405 0.000 1.118 316 T HN 0.175 nan 8.240 nan 0.000 0.497 317 E N -0.129 119.803 120.200 -0.447 0.000 2.409 317 E HA 0.497 4.858 4.350 0.019 0.000 0.280 317 E C -1.700 174.733 176.600 -0.279 0.000 1.079 317 E CA -1.151 55.099 56.400 -0.250 0.000 0.840 317 E CB 1.039 30.641 29.700 -0.165 0.000 1.309 317 E HN 0.520 nan 8.360 nan 0.000 0.447 318 T N 1.466 115.965 114.554 -0.092 0.000 2.797 318 T HA 0.458 4.820 4.350 0.019 0.000 0.279 318 T C -0.073 174.609 174.700 -0.031 0.000 0.991 318 T CA -0.433 61.655 62.100 -0.020 0.000 0.979 318 T CB 1.300 70.225 68.868 0.095 0.000 0.943 318 T HN 0.588 nan 8.240 nan 0.000 0.444 319 S N 1.802 117.482 115.700 -0.034 0.000 2.608 319 S HA 0.161 4.643 4.470 0.019 0.000 0.261 319 S C 1.368 175.961 174.600 -0.011 0.000 1.314 319 S CA -0.482 57.699 58.200 -0.032 0.000 0.992 319 S CB 0.784 63.961 63.200 -0.038 0.000 0.935 319 S HN 0.763 nan 8.310 nan 0.000 0.564 320 E N 0.626 120.818 120.200 -0.013 0.000 2.171 320 E HA -0.204 4.158 4.350 0.019 0.000 0.197 320 E C 0.977 177.577 176.600 -0.001 0.000 0.997 320 E CA 1.979 58.375 56.400 -0.006 0.000 0.810 320 E CB -0.329 29.365 29.700 -0.009 0.000 0.738 320 E HN 0.725 nan 8.360 nan 0.000 0.467 321 D N -1.308 119.089 120.400 -0.004 0.000 2.347 321 D HA 0.035 4.687 4.640 0.019 0.000 0.213 321 D C 0.955 177.261 176.300 0.010 0.000 0.985 321 D CA 0.995 54.995 54.000 -0.001 0.000 0.879 321 D CB 0.449 41.244 40.800 -0.009 0.000 0.919 321 D HN 0.379 nan 8.370 nan 0.000 0.526 322 G N 0.828 109.639 108.800 0.018 0.000 2.130 322 G HA2 -0.124 3.848 3.960 0.019 0.000 0.216 322 G HA3 -0.124 3.848 3.960 0.019 0.000 0.216 322 G C 0.255 175.189 174.900 0.057 0.000 0.999 322 G CA 0.013 45.136 45.100 0.040 0.000 0.686 322 G HN 0.555 nan 8.290 nan 0.000 0.515 323 A N -0.102 122.742 122.820 0.039 0.000 2.290 323 A HA 0.734 5.066 4.320 0.019 0.000 0.310 323 A C -0.277 177.351 177.584 0.074 0.000 1.202 323 A CA -0.590 51.476 52.037 0.048 0.000 0.837 323 A CB 0.686 19.683 19.000 -0.004 0.000 1.139 323 A HN 1.198 nan 8.150 nan 0.000 0.509 324 F N 3.326 123.264 119.950 -0.020 0.000 2.445 324 F HA 0.535 5.073 4.527 0.019 0.000 0.359 324 F C -0.429 175.322 175.800 -0.081 0.000 1.101 324 F CA -0.400 57.581 58.000 -0.031 0.000 1.177 324 F CB 0.424 39.422 39.000 -0.003 0.000 1.110 324 F HN 0.418 nan 8.300 nan 0.000 0.522 325 L N 6.923 127.743 121.223 -0.672 0.000 2.341 325 L HA 0.606 4.957 4.340 0.019 0.000 0.278 325 L C -1.058 175.443 176.870 -0.615 0.000 1.005 325 L CA -1.191 53.359 54.840 -0.483 0.000 0.818 325 L CB 1.773 43.655 42.059 -0.294 0.000 1.259 325 L HN 0.199 nan 8.230 nan 0.000 0.418 326 V N 3.000 122.670 119.914 -0.407 0.000 2.357 326 V HA 0.347 4.479 4.120 0.019 0.000 0.284 326 V C 0.141 176.130 176.094 -0.174 0.000 1.018 326 V CA -0.686 61.415 62.300 -0.332 0.000 0.841 326 V CB 1.413 33.042 31.823 -0.322 0.000 0.991 326 V HN 0.826 nan 8.190 nan 0.000 0.437 327 K N 2.287 122.606 120.400 -0.134 0.000 2.267 327 K HA 0.552 4.884 4.320 0.019 0.000 0.236 327 K C -0.300 176.291 176.600 -0.015 0.000 1.030 327 K CA -0.572 55.670 56.287 -0.075 0.000 0.930 327 K CB 0.783 33.235 32.500 -0.081 0.000 1.182 327 K HN 0.365 nan 8.250 nan 0.000 0.474 328 D N -0.215 120.185 120.400 -0.001 0.000 2.772 328 D HA -0.157 4.494 4.640 0.019 0.000 0.233 328 D C -0.896 175.504 176.300 0.167 0.000 1.143 328 D CA 0.953 54.999 54.000 0.076 0.000 0.700 328 D CB -1.276 39.602 40.800 0.131 0.000 1.076 328 D HN 0.490 nan 8.370 nan 0.000 0.430 329 I N 0.723 121.351 120.570 0.097 0.000 2.304 329 I HA 0.109 4.290 4.170 0.019 0.000 0.291 329 I C 1.182 177.377 176.117 0.131 0.000 1.018 329 I CA -0.719 60.641 61.300 0.099 0.000 1.260 329 I CB 1.437 39.469 38.000 0.053 0.000 1.390 329 I HN 0.170 nan 8.210 nan 0.000 0.475 330 C N 8.453 127.871 119.300 0.196 0.000 2.648 330 C HA 0.282 4.754 4.460 0.019 0.000 0.419 330 C C 1.013 176.037 174.990 0.057 0.000 1.352 330 C CA -0.605 58.557 59.018 0.240 0.000 1.816 330 C CB -0.521 27.433 27.740 0.356 0.000 2.598 330 C HN 0.626 nan 8.230 nan 0.000 0.598 331 V N 5.282 125.223 119.914 0.045 0.000 3.441 331 V HA 0.569 4.701 4.120 0.019 0.000 0.300 331 V C 1.173 177.232 176.094 -0.057 0.000 1.091 331 V CA -0.017 62.273 62.300 -0.017 0.000 1.099 331 V CB -0.501 31.359 31.823 0.061 0.000 1.138 331 V HN 1.274 nan 8.190 nan 0.000 0.471 332 G N 0.715 109.527 108.800 0.020 0.000 2.224 332 G HA2 0.399 4.370 3.960 0.019 0.000 0.239 332 G HA3 0.399 4.370 3.960 0.019 0.000 0.239 332 G C -0.035 175.023 174.900 0.264 0.000 1.240 332 G CA 0.453 45.709 45.100 0.261 0.000 0.896 332 G HN 1.079 nan 8.290 nan 0.000 0.496 333 T N 1.572 116.314 114.554 0.313 0.000 2.912 333 T HA 0.565 4.927 4.350 0.019 0.000 0.299 333 T C 0.101 174.940 174.700 0.230 0.000 1.052 333 T CA -0.476 61.695 62.100 0.118 0.000 0.996 333 T CB 1.921 70.571 68.868 -0.362 0.000 1.070 333 T HN 0.526 nan 8.240 nan 0.000 0.465 334 S N 1.009 116.856 115.700 0.245 0.000 2.738 334 S HA 0.794 5.275 4.470 0.019 0.000 0.284 334 S C 0.267 174.633 174.600 -0.391 0.000 1.146 334 S CA -0.873 57.369 58.200 0.070 0.000 0.997 334 S CB 0.960 64.261 63.200 0.168 0.000 1.081 334 S HN 0.960 nan 8.310 nan 0.000 0.553 335 A N -0.121 121.998 122.820 -1.170 0.000 2.388 335 A HA 0.709 5.040 4.320 0.019 0.000 0.257 335 A C 0.635 177.530 177.584 -1.148 0.000 1.095 335 A CA 0.325 51.488 52.037 -1.457 0.000 0.791 335 A CB -0.360 17.138 19.000 -2.503 0.000 1.029 335 A HN 1.074 nan 8.150 nan 0.000 0.489 336 G N 0.021 108.212 108.800 -1.015 0.000 2.510 336 G HA2 0.516 4.488 3.960 0.019 0.000 0.277 336 G HA3 0.516 4.488 3.960 0.019 0.000 0.277 336 G C -1.114 173.380 174.900 -0.677 0.000 1.223 336 G CA -0.667 43.905 45.100 -0.879 0.000 0.887 336 G HN 0.482 nan 8.290 nan 0.000 0.485 337 F N -0.840 118.980 119.950 -0.218 0.000 2.457 337 F HA 0.519 5.055 4.527 0.015 0.000 0.330 337 F C 1.407 177.290 175.800 0.138 0.000 1.069 337 F CA -0.419 57.604 58.000 0.040 0.000 1.009 337 F CB 1.207 40.248 39.000 0.068 0.000 1.276 337 F HN 0.560 nan 8.300 nan 0.000 0.492 338 Y N 1.173 121.710 120.300 0.394 0.000 2.040 338 Y HA -0.331 4.235 4.550 0.028 0.000 0.275 338 Y C 2.081 178.135 175.900 0.257 0.000 1.171 338 Y CA 2.278 60.578 58.100 0.334 0.000 1.123 338 Y CB -0.274 38.316 38.460 0.218 0.000 0.963 338 Y HN 0.558 nan 8.280 nan 0.000 0.493 339 D N -1.097 119.509 120.400 0.343 0.000 2.182 339 D HA -0.243 4.408 4.640 0.019 0.000 0.201 339 D C 1.876 178.233 176.300 0.095 0.000 0.986 339 D CA 1.708 55.829 54.000 0.202 0.000 0.847 339 D CB -0.632 40.296 40.800 0.214 0.000 0.942 339 D HN 0.543 nan 8.370 nan 0.000 0.467 340 Y N 0.695 120.970 120.300 -0.042 0.000 2.163 340 Y HA -0.268 4.292 4.550 0.017 0.000 0.288 340 Y C 2.009 177.784 175.900 -0.209 0.000 1.136 340 Y CA 1.351 59.358 58.100 -0.155 0.000 1.147 340 Y CB -0.610 37.687 38.460 -0.273 0.000 0.987 340 Y HN -0.118 nan 8.280 nan 0.000 0.509 341 Y N 0.066 120.184 120.300 -0.303 0.000 2.114 341 Y HA -0.232 4.329 4.550 0.018 0.000 0.284 341 Y C 2.849 178.579 175.900 -0.284 0.000 1.143 341 Y CA 2.289 60.104 58.100 -0.476 0.000 1.135 341 Y CB -1.369 36.852 38.460 -0.400 0.000 0.980 341 Y HN 0.130 nan 8.280 nan 0.000 0.499 342 V N -3.578 116.285 119.914 -0.084 0.000 2.913 342 V HA -0.130 4.001 4.120 0.019 0.000 0.260 342 V C 1.599 177.889 176.094 0.325 0.000 1.098 342 V CA 1.964 64.374 62.300 0.182 0.000 1.121 342 V CB -0.817 31.002 31.823 -0.006 0.000 0.714 342 V HN 0.271 nan 8.190 nan 0.000 0.487 343 S N -0.317 115.420 115.700 0.063 0.000 2.593 343 S HA 0.228 4.709 4.470 0.019 0.000 0.217 343 S C 0.791 175.361 174.600 -0.050 0.000 0.966 343 S CA -0.333 57.870 58.200 0.004 0.000 0.914 343 S CB -0.286 62.905 63.200 -0.014 0.000 0.776 343 S HN 0.518 nan 8.310 nan 0.000 0.523 344 R N 2.871 123.348 120.500 -0.038 0.000 2.640 344 R HA 0.087 4.438 4.340 0.019 0.000 0.270 344 R C 0.452 176.739 176.300 -0.021 0.000 1.024 344 R CA -0.013 56.050 56.100 -0.062 0.000 1.085 344 R CB -0.150 30.130 30.300 -0.034 0.000 0.963 344 R HN 0.451 nan 8.270 nan 0.000 0.426 345 E N 3.034 123.208 120.200 -0.043 0.000 2.465 345 E HA -0.072 4.289 4.350 0.019 0.000 0.260 345 E C -0.539 176.020 176.600 -0.069 0.000 0.980 345 E CA 0.081 56.441 56.400 -0.067 0.000 0.927 345 E CB 0.518 30.203 29.700 -0.024 0.000 0.934 345 E HN 0.227 nan 8.360 nan 0.000 0.459 346 R N 2.826 123.221 120.500 -0.175 0.000 2.229 346 R HA 0.251 4.602 4.340 0.019 0.000 0.328 346 R C -0.464 175.787 176.300 -0.082 0.000 1.009 346 R CA -0.442 55.559 56.100 -0.166 0.000 0.864 346 R CB 1.714 31.789 30.300 -0.375 0.000 1.085 346 R HN 0.307 nan 8.270 nan 0.000 0.453 347 S N 1.285 116.972 115.700 -0.022 0.000 2.566 347 S HA 0.410 4.892 4.470 0.019 0.000 0.298 347 S C -0.531 174.061 174.600 -0.014 0.000 1.083 347 S CA -0.560 57.633 58.200 -0.012 0.000 0.978 347 S CB 1.837 65.049 63.200 0.020 0.000 1.073 347 S HN 0.472 nan 8.310 nan 0.000 0.491 348 T N 4.360 118.898 114.554 -0.026 0.000 2.767 348 T HA 0.367 4.729 4.350 0.019 0.000 0.288 348 T C -0.079 174.600 174.700 -0.034 0.000 0.963 348 T CA -0.229 61.843 62.100 -0.047 0.000 1.019 348 T CB 0.302 69.128 68.868 -0.070 0.000 0.923 348 T HN 0.765 nan 8.240 nan 0.000 0.468 349 N N 1.999 120.671 118.700 -0.046 0.000 2.741 349 N HA -0.150 4.601 4.740 0.019 0.000 0.250 349 N C -0.286 175.227 175.510 0.005 0.000 1.115 349 N CA 0.675 53.706 53.050 -0.032 0.000 0.724 349 N CB -0.980 37.482 38.487 -0.042 0.000 1.090 349 N HN 0.785 nan 8.380 nan 0.000 0.558 350 D N 0.914 121.330 120.400 0.026 0.000 2.455 350 D HA -0.017 4.635 4.640 0.019 0.000 0.241 350 D C 1.586 177.912 176.300 0.043 0.000 1.138 350 D CA -0.142 53.892 54.000 0.057 0.000 0.877 350 D CB 0.647 41.497 40.800 0.084 0.000 1.187 350 D HN 0.211 nan 8.370 nan 0.000 0.451 351 L N 3.394 124.606 121.223 -0.017 0.000 2.189 351 L HA -0.246 4.106 4.340 0.019 0.000 0.214 351 L C 1.943 178.817 176.870 0.006 0.000 1.097 351 L CA 1.064 55.859 54.840 -0.074 0.000 0.764 351 L CB -0.612 41.349 42.059 -0.165 0.000 0.900 351 L HN 0.578 nan 8.230 nan 0.000 0.436 352 H N -0.510 118.526 119.070 -0.056 0.000 2.319 352 H HA -0.123 4.445 4.556 0.019 0.000 0.299 352 H C 2.275 177.614 175.328 0.018 0.000 1.092 352 H CA 1.735 57.804 56.048 0.035 0.000 1.302 352 H CB -0.409 29.377 29.762 0.041 0.000 1.373 352 H HN 0.307 nan 8.280 nan 0.000 0.497 353 G N -0.402 108.488 108.800 0.150 0.000 2.430 353 G HA2 -0.115 3.856 3.960 0.019 0.000 0.216 353 G HA3 -0.115 3.856 3.960 0.019 0.000 0.216 353 G C 1.867 176.858 174.900 0.151 0.000 1.146 353 G CA 0.608 45.765 45.100 0.095 0.000 0.793 353 G HN 0.519 nan 8.290 nan 0.000 0.537 354 A N 0.978 123.892 122.820 0.155 0.000 1.898 354 A HA 0.185 4.517 4.320 0.019 0.000 0.216 354 A C 2.659 180.462 177.584 0.365 0.000 1.181 354 A CA 2.024 54.209 52.037 0.247 0.000 0.620 354 A CB -0.971 18.137 19.000 0.181 0.000 0.819 354 A HN 0.455 nan 8.150 nan 0.000 0.442 355 G N -0.524 108.470 108.800 0.323 0.000 2.404 355 G HA2 0.031 4.002 3.960 0.019 0.000 0.215 355 G HA3 0.031 4.002 3.960 0.019 0.000 0.215 355 G C 1.751 176.718 174.900 0.112 0.000 1.174 355 G CA 1.390 46.631 45.100 0.235 0.000 0.780 355 G HN 0.774 nan 8.290 nan 0.000 0.537 356 A N 0.263 123.123 122.820 0.066 0.000 1.902 356 A HA 0.073 4.405 4.320 0.019 0.000 0.217 356 A C 2.171 179.777 177.584 0.036 0.000 1.181 356 A CA 1.520 53.526 52.037 -0.053 0.000 0.623 356 A CB -0.543 18.360 19.000 -0.161 0.000 0.818 356 A HN 0.377 nan 8.150 nan 0.000 0.443 357 F N 0.575 120.532 119.950 0.010 0.000 2.075 357 F HA -0.153 4.385 4.527 0.018 0.000 0.297 357 F C 2.051 177.888 175.800 0.063 0.000 1.113 357 F CA 1.928 59.962 58.000 0.057 0.000 1.218 357 F CB -0.192 38.874 39.000 0.110 0.000 0.984 357 F HN 0.171 nan 8.300 nan 0.000 0.472 358 I N -0.047 120.706 120.570 0.305 0.000 2.179 358 I HA -0.336 3.845 4.170 0.019 0.000 0.242 358 I C 2.376 178.502 176.117 0.016 0.000 1.088 358 I CA 1.299 62.688 61.300 0.148 0.000 1.357 358 I CB -0.604 37.457 38.000 0.101 0.000 1.051 358 I HN 0.205 nan 8.210 nan 0.000 0.409 359 L N 0.529 121.756 121.223 0.008 0.000 2.012 359 L HA -0.234 4.117 4.340 0.019 0.000 0.210 359 L C 2.868 179.838 176.870 0.166 0.000 1.073 359 L CA 1.501 56.349 54.840 0.012 0.000 0.748 359 L CB -0.709 41.233 42.059 -0.196 0.000 0.891 359 L HN 0.256 nan 8.230 nan 0.000 0.431 360 A N -0.490 122.380 122.820 0.083 0.000 1.902 360 A HA -0.228 4.104 4.320 0.019 0.000 0.217 360 A C 2.287 179.807 177.584 -0.107 0.000 1.181 360 A CA 1.634 53.702 52.037 0.052 0.000 0.623 360 A CB -0.386 18.565 19.000 -0.081 0.000 0.818 360 A HN 0.298 nan 8.150 nan 0.000 0.443 361 M N 0.444 119.925 119.600 -0.200 0.000 2.159 361 M HA -0.121 4.370 4.480 0.019 0.000 0.263 361 M C 2.332 178.545 176.300 -0.145 0.000 1.063 361 M CA 2.131 57.292 55.300 -0.230 0.000 1.110 361 M CB -1.971 30.509 32.600 -0.200 0.000 1.374 361 M HN 0.727 nan 8.290 nan 0.000 0.411 362 T N -2.182 112.332 114.554 -0.067 0.000 2.915 362 T HA -0.067 4.295 4.350 0.019 0.000 0.269 362 T C 1.631 176.298 174.700 -0.055 0.000 1.071 362 T CA 0.973 63.048 62.100 -0.041 0.000 1.132 362 T CB -0.083 68.791 68.868 0.010 0.000 0.878 362 T HN 0.238 nan 8.240 nan 0.000 0.479 363 E N 0.306 120.460 120.200 -0.076 0.000 2.340 363 E HA 0.212 4.573 4.350 0.019 0.000 0.194 363 E C 1.906 178.406 176.600 -0.168 0.000 0.996 363 E CA 0.110 56.412 56.400 -0.164 0.000 0.869 363 E CB -0.084 29.397 29.700 -0.366 0.000 0.835 363 E HN 0.381 nan 8.360 nan 0.000 0.493 364 L N 1.495 122.611 121.223 -0.178 0.000 2.095 364 L HA -0.075 4.277 4.340 0.019 0.000 0.204 364 L C 2.259 179.040 176.870 -0.148 0.000 1.080 364 L CA 1.699 56.415 54.840 -0.206 0.000 0.759 364 L CB -0.509 41.339 42.059 -0.352 0.000 0.914 364 L HN -0.072 nan 8.230 nan 0.000 0.439 365 E N 0.142 120.252 120.200 -0.151 0.000 2.082 365 E HA -0.255 4.106 4.350 0.019 0.000 0.215 365 E C -0.476 176.143 176.600 0.032 0.000 1.048 365 E CA 2.716 59.078 56.400 -0.063 0.000 0.869 365 E CB -1.464 28.195 29.700 -0.068 0.000 0.773 365 E HN 0.323 nan 8.360 nan 0.000 0.466 366 P HA -0.181 nan 4.420 nan 0.000 0.216 366 P C 1.401 178.701 177.300 -0.001 0.000 1.157 366 P CA 1.603 64.695 63.100 -0.013 0.000 0.880 366 P CB -0.113 31.559 31.700 -0.047 0.000 0.791 367 L N -2.820 118.398 121.223 -0.008 0.000 2.093 367 L HA -0.153 4.199 4.340 0.019 0.000 0.208 367 L C 2.410 179.302 176.870 0.037 0.000 1.085 367 L CA 1.179 56.017 54.840 -0.003 0.000 0.755 367 L CB -0.846 41.203 42.059 -0.017 0.000 0.904 367 L HN -0.059 nan 8.230 nan 0.000 0.435 368 F N 0.966 120.861 119.950 -0.091 0.000 2.161 368 F HA -0.204 4.334 4.527 0.019 0.000 0.300 368 F C 2.603 178.381 175.800 -0.038 0.000 1.089 368 F CA 1.554 59.512 58.000 -0.069 0.000 1.282 368 F CB -0.124 38.812 39.000 -0.107 0.000 1.010 368 F HN -0.136 nan 8.300 nan 0.000 0.485 369 R N -0.532 119.979 120.500 0.018 0.000 2.240 369 R HA -0.010 4.341 4.340 0.019 0.000 0.203 369 R C 1.975 178.218 176.300 -0.096 0.000 1.011 369 R CA 1.094 57.153 56.100 -0.068 0.000 1.007 369 R CB -0.222 30.098 30.300 0.033 0.000 0.911 369 R HN 0.387 nan 8.270 nan 0.000 0.468 370 S N -0.569 115.087 115.700 -0.074 0.000 2.540 370 S HA 0.267 4.749 4.470 0.019 0.000 0.218 370 S C 0.676 175.229 174.600 -0.078 0.000 0.977 370 S CA -0.419 57.741 58.200 -0.067 0.000 0.918 370 S CB 0.673 63.846 63.200 -0.046 0.000 0.806 370 S HN 0.187 nan 8.310 nan 0.000 0.496 371 A N 1.047 123.802 122.820 -0.108 0.000 2.548 371 A HA 0.520 4.851 4.320 0.019 0.000 0.247 371 A C 1.546 179.074 177.584 -0.094 0.000 1.067 371 A CA 0.418 52.395 52.037 -0.100 0.000 0.757 371 A CB -1.027 17.892 19.000 -0.135 0.000 0.996 371 A HN 1.569 nan 8.150 nan 0.000 0.504 372 G N 1.906 110.668 108.800 -0.064 0.000 2.234 372 G HA2 -0.200 3.771 3.960 0.019 0.000 0.235 372 G HA3 -0.200 3.771 3.960 0.019 0.000 0.235 372 G C 0.545 175.417 174.900 -0.047 0.000 0.997 372 G CA 0.426 45.493 45.100 -0.055 0.000 0.623 372 G HN 0.740 nan 8.290 nan 0.000 0.514 373 K N 0.000 120.371 120.400 -0.049 0.000 2.780 373 K HA 0.000 4.331 4.320 0.019 0.000 0.191 373 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 373 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 373 K HN 0.000 nan 8.250 nan 0.000 0.543