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 2wbd_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.319 176.300 0.032 0.000 2.045 9 D CA 0.000 54.015 54.000 0.025 0.000 0.868 9 D CB 0.000 40.819 40.800 0.031 0.000 0.688 10 V N 2.828 122.762 119.914 0.032 0.000 2.584 10 V HA 0.177 4.296 4.120 -0.000 0.000 0.303 10 V C -0.254 175.880 176.094 0.065 0.000 1.035 10 V CA 0.703 63.027 62.300 0.041 0.000 1.172 10 V CB 0.293 32.137 31.823 0.036 0.000 0.896 10 V HN 0.521 nan 8.190 nan 0.000 0.486 11 N N 3.266 122.017 118.700 0.084 0.000 2.229 11 N HA 0.645 5.384 4.740 -0.000 0.000 0.298 11 N C -0.651 174.977 175.510 0.196 0.000 1.114 11 N CA -0.004 53.132 53.050 0.142 0.000 0.776 11 N CB 2.565 41.152 38.487 0.167 0.000 1.501 11 N HN 0.874 nan 8.380 nan 0.000 0.474 12 T N -0.852 113.849 114.554 0.245 0.000 2.926 12 T HA 0.337 4.687 4.350 -0.000 0.000 0.289 12 T C 1.149 176.036 174.700 0.311 0.000 1.054 12 T CA -0.662 61.599 62.100 0.268 0.000 1.015 12 T CB 1.227 70.191 68.868 0.161 0.000 1.167 12 T HN 0.184 nan 8.240 nan 0.000 0.526 13 L N 1.393 122.679 121.223 0.104 0.000 2.012 13 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 13 L C 2.573 179.423 176.870 -0.033 0.000 1.073 13 L CA 2.417 57.056 54.840 -0.334 0.000 0.748 13 L CB -1.602 40.039 42.059 -0.695 0.000 0.891 13 L HN 1.001 nan 8.230 nan 0.000 0.431 14 T N -0.349 114.209 114.554 0.008 0.000 2.622 14 T HA -0.281 4.069 4.350 -0.000 0.000 0.266 14 T C 1.964 176.698 174.700 0.057 0.000 1.047 14 T CA 1.803 63.914 62.100 0.018 0.000 1.159 14 T CB -0.417 68.463 68.868 0.019 0.000 0.863 14 T HN 0.375 nan 8.240 nan 0.000 0.422 15 R N 0.152 120.708 120.500 0.094 0.000 2.091 15 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 15 R C 2.310 178.682 176.300 0.120 0.000 1.136 15 R CA 1.527 57.682 56.100 0.092 0.000 0.959 15 R CB -0.614 29.746 30.300 0.100 0.000 0.856 15 R HN 0.432 nan 8.270 nan 0.000 0.437 16 F N 0.731 120.725 119.950 0.073 0.000 2.091 16 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 16 F C 1.992 177.820 175.800 0.046 0.000 1.103 16 F CA 1.783 59.845 58.000 0.104 0.000 1.228 16 F CB -0.333 38.821 39.000 0.257 0.000 0.984 16 F HN -0.147 nan 8.300 nan 0.000 0.477 17 V N 0.418 120.346 119.914 0.023 0.000 2.548 17 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 17 V C 2.275 178.288 176.094 -0.135 0.000 1.055 17 V CA 1.951 64.193 62.300 -0.097 0.000 1.065 17 V CB -0.304 31.529 31.823 0.016 0.000 0.681 17 V HN 0.413 nan 8.190 nan 0.000 0.462 18 M N -0.603 118.948 119.600 -0.080 0.000 2.229 18 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 18 M C 2.148 178.392 176.300 -0.093 0.000 1.063 18 M CA 1.883 57.142 55.300 -0.068 0.000 1.114 18 M CB -0.325 32.255 32.600 -0.033 0.000 1.387 18 M HN 0.392 nan 8.290 nan 0.000 0.420 19 E N 0.563 120.686 120.200 -0.128 0.000 2.028 19 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 19 E C 1.872 178.360 176.600 -0.187 0.000 0.988 19 E CA 1.195 57.510 56.400 -0.141 0.000 0.799 19 E CB 0.189 29.804 29.700 -0.142 0.000 0.755 19 E HN 0.319 nan 8.360 nan 0.000 0.447 20 E N -0.110 119.900 120.200 -0.316 0.000 2.077 20 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 20 E C 2.073 178.585 176.600 -0.147 0.000 0.989 20 E CA 1.111 57.348 56.400 -0.272 0.000 0.800 20 E CB -0.539 28.923 29.700 -0.395 0.000 0.746 20 E HN 0.457 nan 8.360 nan 0.000 0.452 21 G N 1.164 109.887 108.800 -0.127 0.000 2.418 21 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 21 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 21 G C 1.740 176.611 174.900 -0.047 0.000 1.158 21 G CA 0.503 45.562 45.100 -0.068 0.000 0.771 21 G HN 0.176 nan 8.290 nan 0.000 0.545 22 R N 0.062 120.530 120.500 -0.053 0.000 2.092 22 R HA 0.045 4.384 4.340 -0.000 0.000 0.231 22 R C 2.598 178.878 176.300 -0.033 0.000 1.119 22 R CA 0.973 57.051 56.100 -0.037 0.000 0.970 22 R CB -0.199 30.079 30.300 -0.035 0.000 0.864 22 R HN 0.239 nan 8.270 nan 0.000 0.440 23 K N 0.222 120.594 120.400 -0.046 0.000 2.074 23 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 23 K C 1.853 178.439 176.600 -0.024 0.000 1.048 23 K CA 1.645 57.909 56.287 -0.037 0.000 0.926 23 K CB -0.089 32.380 32.500 -0.051 0.000 0.713 23 K HN 0.147 nan 8.250 nan 0.000 0.444 24 A N 0.468 123.274 122.820 -0.024 0.000 2.208 24 A HA -0.001 4.319 4.320 -0.000 0.000 0.209 24 A C 0.545 178.128 177.584 -0.002 0.000 1.161 24 A CA 0.339 52.371 52.037 -0.008 0.000 0.782 24 A CB -0.136 18.862 19.000 -0.004 0.000 0.816 24 A HN 0.390 nan 8.150 nan 0.000 0.477 25 R N -1.223 119.273 120.500 -0.007 0.000 3.610 25 R HA -0.184 4.156 4.340 -0.000 0.000 0.274 25 R C 0.816 177.119 176.300 0.006 0.000 1.123 25 R CA 0.237 56.336 56.100 -0.002 0.000 0.747 25 R CB -2.171 28.128 30.300 -0.001 0.000 1.149 25 R HN 0.656 nan 8.270 nan 0.000 0.471 26 G N -0.806 108.001 108.800 0.011 0.000 2.653 26 G HA2 0.157 4.117 3.960 -0.000 0.000 0.265 26 G HA3 0.157 4.117 3.960 -0.000 0.000 0.265 26 G C 1.170 176.085 174.900 0.025 0.000 1.237 26 G CA 0.101 45.216 45.100 0.025 0.000 0.946 26 G HN 0.284 nan 8.290 nan 0.000 0.522 27 T N -3.678 110.899 114.554 0.038 0.000 3.055 27 T HA 0.285 4.635 4.350 -0.000 0.000 0.265 27 T C 1.848 176.569 174.700 0.035 0.000 1.111 27 T CA 1.158 63.279 62.100 0.034 0.000 1.118 27 T CB 0.023 68.914 68.868 0.039 0.000 0.909 27 T HN 2.104 nan 8.240 nan 0.000 0.501 28 G N 0.940 109.764 108.800 0.040 0.000 2.254 28 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.225 28 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.225 28 G C 0.800 175.729 174.900 0.050 0.000 1.003 28 G CA 0.345 45.463 45.100 0.029 0.000 0.622 28 G HN 0.495 nan 8.290 nan 0.000 0.507 29 E N -0.225 120.036 120.200 0.101 0.000 2.048 29 E HA -0.200 4.150 4.350 -0.000 0.000 0.202 29 E C 2.480 179.148 176.600 0.113 0.000 1.021 29 E CA 1.633 58.128 56.400 0.158 0.000 0.825 29 E CB -0.174 29.687 29.700 0.269 0.000 0.756 29 E HN 0.443 nan 8.360 nan 0.000 0.454 30 L N 1.099 122.375 121.223 0.088 0.000 2.043 30 L HA -0.208 4.131 4.340 -0.000 0.000 0.212 30 L C 2.374 179.166 176.870 -0.129 0.000 1.075 30 L CA 1.995 56.729 54.840 -0.177 0.000 0.752 30 L CB -0.865 41.081 42.059 -0.188 0.000 0.891 30 L HN 0.089 nan 8.230 nan 0.000 0.432 31 T N -0.921 113.596 114.554 -0.062 0.000 2.665 31 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 31 T C 1.840 176.500 174.700 -0.068 0.000 1.035 31 T CA 1.925 63.987 62.100 -0.063 0.000 1.151 31 T CB -0.174 68.669 68.868 -0.041 0.000 0.862 31 T HN 0.476 nan 8.240 nan 0.000 0.438 32 Q N 0.036 119.812 119.800 -0.040 0.000 2.084 32 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 32 Q C 2.366 178.332 176.000 -0.058 0.000 0.978 32 Q CA 1.057 56.839 55.803 -0.035 0.000 0.844 32 Q CB -0.308 28.432 28.738 0.003 0.000 0.898 32 Q HN 0.454 nan 8.270 nan 0.000 0.426 33 L N 0.354 121.534 121.223 -0.072 0.000 1.989 33 L HA -0.240 4.099 4.340 -0.000 0.000 0.211 33 L C 2.089 178.852 176.870 -0.179 0.000 1.071 33 L CA 1.273 56.043 54.840 -0.118 0.000 0.749 33 L CB -0.141 41.812 42.059 -0.176 0.000 0.890 33 L HN 0.258 nan 8.230 nan 0.000 0.431 34 L N -0.295 120.812 121.223 -0.194 0.000 2.046 34 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 34 L C 2.349 179.074 176.870 -0.242 0.000 1.077 34 L CA 1.619 56.312 54.840 -0.246 0.000 0.747 34 L CB -0.710 41.227 42.059 -0.203 0.000 0.896 34 L HN 0.425 nan 8.230 nan 0.000 0.432 35 N N -0.258 118.342 118.700 -0.167 0.000 2.043 35 N HA -0.196 4.543 4.740 -0.000 0.000 0.193 35 N C 1.902 177.336 175.510 -0.126 0.000 1.037 35 N CA 1.894 54.865 53.050 -0.131 0.000 0.851 35 N CB -0.092 38.343 38.487 -0.086 0.000 1.027 35 N HN 0.094 nan 8.380 nan 0.000 0.422 36 S N -0.016 115.613 115.700 -0.119 0.000 2.368 36 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 36 S C 1.762 176.267 174.600 -0.158 0.000 1.044 36 S CA 1.357 59.490 58.200 -0.112 0.000 1.062 36 S CB -0.635 62.510 63.200 -0.091 0.000 0.931 36 S HN 0.414 nan 8.310 nan 0.000 0.440 37 L N 1.154 122.234 121.223 -0.238 0.000 2.083 37 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 37 L C 2.512 179.206 176.870 -0.295 0.000 1.083 37 L CA 1.605 56.246 54.840 -0.332 0.000 0.752 37 L CB -0.996 40.751 42.059 -0.520 0.000 0.899 37 L HN 0.525 nan 8.230 nan 0.000 0.433 38 C N -0.896 118.236 119.300 -0.280 0.000 2.436 38 C HA -0.196 4.264 4.460 -0.000 0.000 0.277 38 C C 2.731 177.717 174.990 -0.006 0.000 1.241 38 C CA 1.705 60.593 59.018 -0.218 0.000 1.721 38 C CB -1.101 26.500 27.740 -0.232 0.000 2.043 38 C HN 0.666 nan 8.230 nan 0.000 0.472 39 T N 1.075 115.612 114.554 -0.028 0.000 2.720 39 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 39 T C 2.106 176.804 174.700 -0.004 0.000 1.037 39 T CA 1.890 63.991 62.100 0.002 0.000 1.144 39 T CB -0.642 68.210 68.868 -0.027 0.000 0.864 39 T HN 0.742 nan 8.240 nan 0.000 0.444 40 A N 0.905 123.694 122.820 -0.052 0.000 1.940 40 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 40 A C 2.578 180.164 177.584 0.004 0.000 1.176 40 A CA 1.507 53.511 52.037 -0.056 0.000 0.631 40 A CB -0.958 17.966 19.000 -0.125 0.000 0.814 40 A HN 0.389 nan 8.150 nan 0.000 0.446 41 V N 0.042 119.989 119.914 0.055 0.000 2.358 41 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 41 V C 2.398 178.651 176.094 0.265 0.000 1.047 41 V CA 2.224 64.653 62.300 0.215 0.000 1.035 41 V CB -0.681 31.283 31.823 0.234 0.000 0.658 41 V HN 0.539 nan 8.190 nan 0.000 0.452 42 K N 0.598 121.126 120.400 0.214 0.000 2.026 42 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 42 K C 2.346 178.962 176.600 0.027 0.000 1.048 42 K CA 1.557 57.905 56.287 0.102 0.000 0.929 42 K CB -0.467 32.063 32.500 0.050 0.000 0.713 42 K HN 0.462 nan 8.250 nan 0.000 0.439 43 A N 1.485 124.311 122.820 0.010 0.000 1.902 43 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 43 A C 2.134 179.681 177.584 -0.061 0.000 1.181 43 A CA 1.329 53.350 52.037 -0.026 0.000 0.623 43 A CB -0.580 18.404 19.000 -0.027 0.000 0.818 43 A HN 0.185 nan 8.150 nan 0.000 0.443 44 I N -0.826 119.700 120.570 -0.073 0.000 2.315 44 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 44 I C 2.812 178.713 176.117 -0.361 0.000 1.117 44 I CA 1.467 62.649 61.300 -0.197 0.000 1.404 44 I CB -0.133 37.756 38.000 -0.185 0.000 1.071 44 I HN 0.411 nan 8.210 nan 0.000 0.419 45 S N -0.430 115.114 115.700 -0.260 0.000 2.387 45 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 45 S C 2.242 176.762 174.600 -0.132 0.000 1.026 45 S CA 1.755 59.813 58.200 -0.237 0.000 0.972 45 S CB -0.226 63.056 63.200 0.136 0.000 0.814 45 S HN 0.418 nan 8.310 nan 0.000 0.477 46 S N 0.485 116.134 115.700 -0.085 0.000 2.383 46 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 46 S C 1.970 176.531 174.600 -0.066 0.000 1.026 46 S CA 1.272 59.437 58.200 -0.059 0.000 0.981 46 S CB -0.571 62.603 63.200 -0.044 0.000 0.818 46 S HN 0.671 nan 8.310 nan 0.000 0.472 47 A N 0.431 123.196 122.820 -0.092 0.000 1.970 47 A HA 0.128 4.447 4.320 -0.000 0.000 0.216 47 A C 2.237 179.770 177.584 -0.085 0.000 1.170 47 A CA 1.179 53.171 52.037 -0.075 0.000 0.645 47 A CB -0.678 18.277 19.000 -0.075 0.000 0.816 47 A HN 0.425 nan 8.150 nan 0.000 0.447 48 V N -0.143 119.681 119.914 -0.150 0.000 2.427 48 V HA -0.178 3.941 4.120 -0.000 0.000 0.248 48 V C 2.434 178.491 176.094 -0.062 0.000 1.051 48 V CA 2.034 64.251 62.300 -0.139 0.000 1.048 48 V CB -0.689 30.962 31.823 -0.286 0.000 0.666 48 V HN 0.439 nan 8.190 nan 0.000 0.456 49 R N -0.030 120.438 120.500 -0.053 0.000 2.313 49 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 49 R C 0.770 177.063 176.300 -0.012 0.000 0.958 49 R CA 0.072 56.160 56.100 -0.019 0.000 1.047 49 R CB -0.121 30.172 30.300 -0.012 0.000 0.955 49 R HN 0.247 nan 8.270 nan 0.000 0.481 50 K N -1.748 118.644 120.400 -0.014 0.000 3.338 50 K HA -0.158 4.162 4.320 -0.000 0.000 0.292 50 K C -0.443 176.167 176.600 0.016 0.000 1.268 50 K CA 0.873 57.164 56.287 0.006 0.000 0.853 50 K CB -2.534 29.973 32.500 0.012 0.000 1.342 50 K HN 0.336 nan 8.250 nan 0.000 0.501 51 A N 0.389 123.213 122.820 0.007 0.000 2.584 51 A HA 0.374 4.694 4.320 -0.000 0.000 0.239 51 A C 1.622 179.232 177.584 0.043 0.000 1.043 51 A CA 1.678 53.726 52.037 0.018 0.000 0.756 51 A CB -0.177 18.825 19.000 0.003 0.000 0.963 51 A HN 1.288 nan 8.150 nan 0.000 0.511 52 G N 1.738 110.586 108.800 0.081 0.000 2.179 52 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 52 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 52 G C 0.880 175.889 174.900 0.181 0.000 0.977 52 G CA 0.510 45.705 45.100 0.158 0.000 0.641 52 G HN 1.356 nan 8.290 nan 0.000 0.533 53 I N 0.597 121.241 120.570 0.124 0.000 2.423 53 I HA -0.008 4.161 4.170 -0.000 0.000 0.254 53 I C 2.803 179.032 176.117 0.188 0.000 1.151 53 I CA 2.128 63.520 61.300 0.154 0.000 1.421 53 I CB -0.196 37.873 38.000 0.114 0.000 1.079 53 I HN 0.404 nan 8.210 nan 0.000 0.431 54 A N 0.275 123.154 122.820 0.097 0.000 1.940 54 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 54 A C 2.125 179.701 177.584 -0.013 0.000 1.176 54 A CA 1.883 53.927 52.037 0.012 0.000 0.631 54 A CB -1.085 17.855 19.000 -0.100 0.000 0.814 54 A HN 0.612 nan 8.150 nan 0.000 0.446 55 H N -0.369 118.741 119.070 0.067 0.000 2.387 55 H HA -0.037 4.519 4.556 -0.001 0.000 0.299 55 H C 2.037 177.388 175.328 0.037 0.000 1.090 55 H CA 1.549 57.623 56.048 0.044 0.000 1.332 55 H CB -0.237 29.538 29.762 0.023 0.000 1.386 55 H HN 0.423 nan 8.280 nan 0.000 0.516 56 L N -0.116 121.202 121.223 0.158 0.000 2.131 56 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 56 L C 1.505 178.308 176.870 -0.112 0.000 1.092 56 L CA 1.133 55.985 54.840 0.020 0.000 0.759 56 L CB -0.425 41.635 42.059 0.002 0.000 0.903 56 L HN 0.233 nan 8.230 nan 0.000 0.435 57 Y N 0.042 120.346 120.300 0.007 0.000 2.462 57 Y HA 0.217 4.767 4.550 -0.001 0.000 0.293 57 Y C 1.494 177.385 175.900 -0.015 0.000 1.195 57 Y CA 0.333 58.429 58.100 -0.006 0.000 1.276 57 Y CB -0.019 38.434 38.460 -0.012 0.000 1.082 57 Y HN 0.258 nan 8.280 nan 0.000 0.514 58 G N 0.757 109.590 108.800 0.055 0.000 2.204 58 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.244 58 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.244 58 G C 0.986 175.889 174.900 0.005 0.000 1.062 58 G CA 0.395 45.510 45.100 0.023 0.000 0.798 58 G HN 0.541 nan 8.290 nan 0.000 0.496 59 I N -0.584 119.963 120.570 -0.038 0.000 2.394 59 I HA 0.120 4.289 4.170 -0.000 0.000 0.251 59 I C 2.161 178.235 176.117 -0.072 0.000 1.136 59 I CA 1.779 63.026 61.300 -0.088 0.000 1.425 59 I CB 0.031 37.912 38.000 -0.199 0.000 1.079 59 I HN 0.468 nan 8.210 nan 0.000 0.425 60 A N 0.590 123.385 122.820 -0.041 0.000 2.610 60 A HA 0.572 4.892 4.320 -0.000 0.000 0.286 60 A C 0.585 178.184 177.584 0.025 0.000 1.306 60 A CA 0.354 52.400 52.037 0.014 0.000 0.942 60 A CB -0.463 18.591 19.000 0.091 0.000 1.112 60 A HN 0.557 nan 8.150 nan 0.000 0.527 73 L N 3.606 124.831 121.223 0.004 0.000 2.046 73 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 73 L C 1.992 178.864 176.870 0.003 0.000 1.077 73 L CA 2.547 57.384 54.840 -0.005 0.000 0.747 73 L CB -0.505 41.549 42.059 -0.008 0.000 0.896 73 L HN 0.309 nan 8.230 nan 0.000 0.432 74 D N -1.453 118.957 120.400 0.017 0.000 2.117 74 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 74 D C 2.010 178.329 176.300 0.032 0.000 0.987 74 D CA 1.587 55.605 54.000 0.030 0.000 0.829 74 D CB -0.868 39.952 40.800 0.033 0.000 0.961 74 D HN 0.243 nan 8.370 nan 0.000 0.460 75 V N 0.663 120.591 119.914 0.022 0.000 2.307 75 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 75 V C 2.660 178.768 176.094 0.023 0.000 1.045 75 V CA 1.369 63.683 62.300 0.023 0.000 1.024 75 V CB -0.721 31.111 31.823 0.015 0.000 0.651 75 V HN 0.157 nan 8.190 nan 0.000 0.449 76 L N 0.469 121.699 121.223 0.010 0.000 1.989 76 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 76 L C 2.536 179.408 176.870 0.002 0.000 1.071 76 L CA 2.396 57.236 54.840 0.000 0.000 0.749 76 L CB -0.924 41.127 42.059 -0.013 0.000 0.890 76 L HN 0.306 nan 8.230 nan 0.000 0.431 77 S N -0.274 115.429 115.700 0.006 0.000 2.382 77 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 77 S C 1.808 176.437 174.600 0.048 0.000 1.027 77 S CA 1.452 59.660 58.200 0.012 0.000 0.991 77 S CB -0.684 62.530 63.200 0.024 0.000 0.823 77 S HN 0.622 nan 8.310 nan 0.000 0.469 78 N N 1.568 120.322 118.700 0.090 0.000 2.120 78 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 78 N C 1.139 176.716 175.510 0.112 0.000 1.024 78 N CA 1.513 54.661 53.050 0.163 0.000 0.852 78 N CB -0.258 38.313 38.487 0.140 0.000 1.003 78 N HN 0.194 nan 8.380 nan 0.000 0.424 79 D N -0.095 120.339 120.400 0.057 0.000 2.144 79 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 79 D C 1.973 178.274 176.300 0.002 0.000 0.978 79 D CA 0.596 54.615 54.000 0.033 0.000 0.833 79 D CB -0.185 40.627 40.800 0.019 0.000 0.961 79 D HN 0.335 nan 8.370 nan 0.000 0.470 80 L N 0.206 121.418 121.223 -0.018 0.000 2.056 80 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 80 L C 2.496 179.310 176.870 -0.093 0.000 1.078 80 L CA 0.577 55.390 54.840 -0.046 0.000 0.749 80 L CB -0.158 41.873 42.059 -0.047 0.000 0.901 80 L HN -0.068 nan 8.230 nan 0.000 0.433 81 V N -1.004 118.821 119.914 -0.148 0.000 2.323 81 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 81 V C 2.546 178.462 176.094 -0.296 0.000 1.041 81 V CA 1.295 63.388 62.300 -0.345 0.000 1.025 81 V CB -0.372 31.041 31.823 -0.684 0.000 0.656 81 V HN 0.311 nan 8.190 nan 0.000 0.451 82 M N 0.482 120.013 119.600 -0.115 0.000 2.082 82 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 82 M C 2.175 178.476 176.300 0.001 0.000 1.071 82 M CA 2.247 57.568 55.300 0.034 0.000 1.103 82 M CB -1.733 30.943 32.600 0.126 0.000 1.307 82 M HN 0.481 nan 8.290 nan 0.000 0.409 83 N N -0.263 118.433 118.700 -0.006 0.000 2.166 83 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 83 N C 1.504 177.008 175.510 -0.010 0.000 1.019 83 N CA 1.287 54.338 53.050 0.001 0.000 0.856 83 N CB 0.049 38.537 38.487 0.001 0.000 0.993 83 N HN 0.130 nan 8.380 nan 0.000 0.426 84 M N -0.120 119.452 119.600 -0.046 0.000 2.254 84 M HA 0.008 4.488 4.480 -0.000 0.000 0.265 84 M C 1.814 178.088 176.300 -0.044 0.000 1.066 84 M CA 0.839 56.108 55.300 -0.051 0.000 1.123 84 M CB -0.800 31.747 32.600 -0.088 0.000 1.388 84 M HN 0.254 nan 8.290 nan 0.000 0.425 85 L N -0.424 120.759 121.223 -0.066 0.000 2.023 85 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 85 L C 2.446 179.333 176.870 0.028 0.000 1.073 85 L CA 1.081 55.897 54.840 -0.039 0.000 0.745 85 L CB -0.609 41.410 42.059 -0.066 0.000 0.900 85 L HN 0.234 nan 8.230 nan 0.000 0.435 86 K N 0.345 120.764 120.400 0.033 0.000 2.034 86 K HA -0.220 4.099 4.320 -0.000 0.000 0.214 86 K C 1.996 178.652 176.600 0.093 0.000 1.051 86 K CA 2.111 58.423 56.287 0.042 0.000 0.931 86 K CB -0.369 32.151 32.500 0.033 0.000 0.715 86 K HN 0.363 nan 8.250 nan 0.000 0.446 87 S N 0.246 116.023 115.700 0.127 0.000 2.660 87 S HA -0.020 4.450 4.470 -0.000 0.000 0.223 87 S C 1.593 176.359 174.600 0.276 0.000 0.963 87 S CA 0.737 59.084 58.200 0.244 0.000 0.932 87 S CB -0.072 63.210 63.200 0.137 0.000 0.775 87 S HN 0.282 nan 8.310 nan 0.000 0.531 88 S N 0.296 116.121 115.700 0.208 0.000 2.527 88 S HA 0.153 4.623 4.470 -0.000 0.000 0.222 88 S C 0.591 175.375 174.600 0.307 0.000 0.985 88 S CA -0.201 58.093 58.200 0.157 0.000 0.921 88 S CB -1.074 62.167 63.200 0.069 0.000 0.772 88 S HN 0.419 nan 8.310 nan 0.000 0.529 89 F N 0.146 120.103 119.950 0.011 0.000 3.069 89 F HA -0.272 4.255 4.527 0.000 0.000 0.285 89 F C 1.287 177.112 175.800 0.042 0.000 0.827 89 F CA 0.068 58.081 58.000 0.021 0.000 1.108 89 F CB -1.761 37.246 39.000 0.013 0.000 1.252 89 F HN 0.456 nan 8.300 nan 0.000 0.483 90 A N -1.224 121.716 122.820 0.200 0.000 2.469 90 A HA 0.518 4.838 4.320 -0.000 0.000 0.245 90 A C 0.982 178.699 177.584 0.223 0.000 1.221 90 A CA 0.830 52.993 52.037 0.209 0.000 0.946 90 A CB 0.205 19.324 19.000 0.199 0.000 1.049 90 A HN 0.443 nan 8.150 nan 0.000 0.529 91 T N -4.488 110.147 114.554 0.136 0.000 2.901 91 T HA 0.470 4.820 4.350 -0.000 0.000 0.293 91 T C 0.459 175.197 174.700 0.063 0.000 1.084 91 T CA 0.002 62.180 62.100 0.131 0.000 1.008 91 T CB 1.429 70.369 68.868 0.120 0.000 1.170 91 T HN 0.726 nan 8.240 nan 0.000 0.509 92 C N -0.016 119.323 119.300 0.064 0.000 3.721 92 C HA 0.635 5.095 4.460 -0.000 0.000 0.562 92 C C -0.160 174.853 174.990 0.039 0.000 1.399 92 C CA -0.256 58.778 59.018 0.026 0.000 2.478 92 C CB -0.440 27.302 27.740 0.003 0.000 3.668 92 C HN 0.689 nan 8.230 nan 0.000 0.565 93 V N 2.695 122.650 119.914 0.068 0.000 2.531 93 V HA 0.588 4.707 4.120 -0.000 0.000 0.301 93 V C -0.831 175.329 176.094 0.111 0.000 1.034 93 V CA -0.160 62.182 62.300 0.069 0.000 0.865 93 V CB 1.659 33.511 31.823 0.049 0.000 0.995 93 V HN 0.405 nan 8.190 nan 0.000 0.424 94 L N 5.184 126.474 121.223 0.111 0.000 2.356 94 L HA 0.716 5.056 4.340 -0.000 0.000 0.277 94 L C -0.755 176.145 176.870 0.050 0.000 0.996 94 L CA -0.766 54.175 54.840 0.169 0.000 0.822 94 L CB 2.082 44.299 42.059 0.263 0.000 1.256 94 L HN 0.339 nan 8.230 nan 0.000 0.413 95 V N 1.834 121.726 119.914 -0.036 0.000 2.495 95 V HA 0.549 4.668 4.120 -0.000 0.000 0.298 95 V C -0.168 175.537 176.094 -0.649 0.000 1.031 95 V CA -0.296 61.880 62.300 -0.208 0.000 0.871 95 V CB 1.905 33.678 31.823 -0.084 0.000 0.988 95 V HN 0.800 nan 8.190 nan 0.000 0.432 96 S N 2.246 117.505 115.700 -0.736 0.000 2.526 96 S HA 0.355 4.825 4.470 -0.000 0.000 0.293 96 S C 0.766 174.904 174.600 -0.769 0.000 1.092 96 S CA -0.516 57.018 58.200 -1.110 0.000 0.980 96 S CB 1.938 64.588 63.200 -0.918 0.000 1.048 96 S HN 0.843 nan 8.310 nan 0.000 0.483 97 E N 1.881 121.485 120.200 -0.993 0.000 2.114 97 E HA -0.181 4.168 4.350 -0.000 0.000 0.199 97 E C 0.951 177.426 176.600 -0.208 0.000 1.008 97 E CA 1.385 57.455 56.400 -0.551 0.000 0.810 97 E CB 0.067 29.594 29.700 -0.290 0.000 0.739 97 E HN 0.669 nan 8.360 nan 0.000 0.456 98 E N 0.697 120.779 120.200 -0.197 0.000 2.347 98 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 98 E C -0.319 176.232 176.600 -0.082 0.000 1.008 98 E CA 0.479 56.821 56.400 -0.097 0.000 0.852 98 E CB -0.046 29.632 29.700 -0.037 0.000 0.783 98 E HN 0.296 nan 8.360 nan 0.000 0.505 99 D N -0.400 119.948 120.400 -0.087 0.000 2.256 99 D HA 0.070 4.710 4.640 -0.000 0.000 0.246 99 D C 0.788 177.099 176.300 0.019 0.000 1.042 99 D CA -0.391 53.589 54.000 -0.033 0.000 0.841 99 D CB 1.920 42.710 40.800 -0.017 0.000 1.223 99 D HN -0.274 nan 8.370 nan 0.000 0.470 100 K N 1.203 121.574 120.400 -0.047 0.000 1.991 100 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 100 K C 0.236 176.742 176.600 -0.156 0.000 1.049 100 K CA 1.593 57.783 56.287 -0.161 0.000 0.932 100 K CB 0.037 32.379 32.500 -0.263 0.000 0.717 100 K HN 0.491 nan 8.250 nan 0.000 0.441 101 H N -1.209 117.923 119.070 0.104 0.000 2.559 101 H HA 0.506 5.062 4.556 -0.001 0.000 0.343 101 H C -0.690 174.655 175.328 0.029 0.000 1.209 101 H CA -0.458 55.630 56.048 0.067 0.000 1.287 101 H CB 1.301 31.084 29.762 0.036 0.000 1.650 101 H HN 0.312 nan 8.280 nan 0.000 0.567 102 A N 1.666 124.568 122.820 0.136 0.000 2.388 102 A HA 0.292 4.612 4.320 -0.000 0.000 0.257 102 A C 0.118 177.739 177.584 0.061 0.000 1.095 102 A CA -0.400 51.667 52.037 0.050 0.000 0.791 102 A CB -0.110 18.905 19.000 0.025 0.000 1.029 102 A HN 0.399 nan 8.150 nan 0.000 0.489 103 I N 3.224 123.822 120.570 0.047 0.000 2.365 103 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 103 I C -0.149 175.995 176.117 0.045 0.000 1.004 103 I CA -0.512 60.820 61.300 0.053 0.000 1.311 103 I CB 0.869 38.910 38.000 0.069 0.000 1.401 103 I HN 0.325 nan 8.210 nan 0.000 0.491 104 I N 6.882 127.469 120.570 0.029 0.000 2.330 104 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 104 I C 0.349 176.471 176.117 0.007 0.000 1.001 104 I CA -0.810 60.499 61.300 0.015 0.000 1.193 104 I CB 1.075 39.076 38.000 0.001 0.000 1.345 104 I HN 0.093 nan 8.210 nan 0.000 0.461 105 V N 6.425 126.342 119.914 0.004 0.000 2.694 105 V HA -0.064 4.056 4.120 -0.000 0.000 0.306 105 V C 1.057 177.124 176.094 -0.045 0.000 1.054 105 V CA -0.254 62.035 62.300 -0.019 0.000 1.161 105 V CB -0.153 31.653 31.823 -0.029 0.000 0.916 105 V HN 0.687 nan 8.190 nan 0.000 0.490 106 E N 6.392 126.559 120.200 -0.056 0.000 2.452 106 E HA -0.009 4.341 4.350 -0.000 0.000 0.261 106 E C -1.541 174.999 176.600 -0.101 0.000 0.987 106 E CA -1.013 55.348 56.400 -0.066 0.000 0.926 106 E CB 0.402 30.067 29.700 -0.059 0.000 0.934 106 E HN 0.484 nan 8.360 nan 0.000 0.452 107 P HA -0.271 nan 4.420 nan 0.000 0.216 107 P C 1.037 178.263 177.300 -0.124 0.000 1.154 107 P CA 1.410 64.460 63.100 -0.084 0.000 0.865 107 P CB 0.126 31.792 31.700 -0.056 0.000 0.789 108 E N 0.039 120.156 120.200 -0.139 0.000 2.482 108 E HA -0.123 4.226 4.350 -0.000 0.000 0.196 108 E C 0.887 177.238 176.600 -0.416 0.000 1.047 108 E CA 1.004 57.301 56.400 -0.172 0.000 0.869 108 E CB -0.498 29.148 29.700 -0.089 0.000 0.836 108 E HN 0.324 nan 8.360 nan 0.000 0.520 109 K N 0.737 120.847 120.400 -0.484 0.000 2.387 109 K HA 0.240 4.559 4.320 -0.000 0.000 0.203 109 K C 0.244 176.553 176.600 -0.485 0.000 1.030 109 K CA -0.325 55.456 56.287 -0.843 0.000 1.099 109 K CB 0.911 33.063 32.500 -0.579 0.000 0.863 109 K HN -0.078 nan 8.250 nan 0.000 0.529 110 R N 0.858 121.193 120.500 -0.276 0.000 2.438 110 R HA 0.232 4.572 4.340 -0.000 0.000 0.287 110 R C 0.441 176.692 176.300 -0.082 0.000 1.077 110 R CA -0.089 55.931 56.100 -0.134 0.000 1.034 110 R CB 1.138 31.385 30.300 -0.089 0.000 0.993 110 R HN 0.134 nan 8.270 nan 0.000 0.459 111 G N 0.593 109.379 108.800 -0.023 0.000 3.251 111 G HA2 0.193 4.153 3.960 -0.000 0.000 0.248 111 G HA3 0.193 4.153 3.960 -0.000 0.000 0.248 111 G C -0.212 174.675 174.900 -0.023 0.000 1.320 111 G CA -0.660 44.450 45.100 0.017 0.000 0.982 111 G HN 0.609 nan 8.290 nan 0.000 0.575 112 K N -1.419 118.927 120.400 -0.090 0.000 2.393 112 K HA 0.260 4.579 4.320 -0.000 0.000 0.193 112 K C -0.665 175.707 176.600 -0.381 0.000 1.026 112 K CA 0.167 56.286 56.287 -0.279 0.000 1.064 112 K CB 0.077 32.335 32.500 -0.403 0.000 0.833 112 K HN 0.344 nan 8.250 nan 0.000 0.521 113 Y N 0.812 121.139 120.300 0.045 0.000 2.457 113 Y HA 0.399 4.949 4.550 -0.000 0.000 0.333 113 Y C -0.106 175.844 175.900 0.083 0.000 1.119 113 Y CA -1.387 56.752 58.100 0.065 0.000 1.143 113 Y CB 1.813 40.307 38.460 0.057 0.000 1.230 113 Y HN -0.319 nan 8.280 nan 0.000 0.469 114 V N 3.203 123.301 119.914 0.307 0.000 2.427 114 V HA 0.543 4.662 4.120 -0.000 0.000 0.286 114 V C -0.601 175.677 176.094 0.307 0.000 1.034 114 V CA -0.871 61.581 62.300 0.254 0.000 0.893 114 V CB 1.312 33.269 31.823 0.224 0.000 0.982 114 V HN 0.515 nan 8.190 nan 0.000 0.452 115 V N 3.255 123.333 119.914 0.274 0.000 2.483 115 V HA 0.380 4.499 4.120 -0.000 0.000 0.297 115 V C -0.356 175.957 176.094 0.364 0.000 1.027 115 V CA -0.435 62.050 62.300 0.307 0.000 0.855 115 V CB 1.740 33.717 31.823 0.257 0.000 0.995 115 V HN 0.994 nan 8.190 nan 0.000 0.424 116 C N 6.457 125.976 119.300 0.366 0.000 2.303 116 C HA 0.867 5.327 4.460 -0.000 0.000 0.326 116 C C -0.227 174.998 174.990 0.391 0.000 1.285 116 C CA -0.809 58.393 59.018 0.306 0.000 1.675 116 C CB -0.527 27.424 27.740 0.352 0.000 2.289 116 C HN 0.849 nan 8.230 nan 0.000 0.512 117 F N 0.640 120.666 119.950 0.127 0.000 2.631 117 F HA 0.665 5.192 4.527 0.000 0.000 0.308 117 F C -1.085 174.669 175.800 -0.078 0.000 1.097 117 F CA -0.938 57.126 58.000 0.108 0.000 0.952 117 F CB 1.157 40.223 39.000 0.110 0.000 1.307 117 F HN 0.312 nan 8.300 nan 0.000 0.450 118 D N 3.902 124.471 120.400 0.281 0.000 2.441 118 D HA 0.384 5.024 4.640 -0.000 0.000 0.231 118 D C -1.970 174.526 176.300 0.326 0.000 1.073 118 D CA -2.558 51.547 54.000 0.174 0.000 0.850 118 D CB 2.240 43.181 40.800 0.236 0.000 1.062 118 D HN 0.296 nan 8.370 nan 0.000 0.524 119 P HA -0.000 nan 4.420 nan 0.000 0.219 119 P C 0.318 177.753 177.300 0.226 0.000 1.150 119 P CA 0.245 63.537 63.100 0.320 0.000 0.814 119 P CB 0.835 32.727 31.700 0.319 0.000 0.787 120 L N 0.220 121.554 121.223 0.185 0.000 2.563 120 L HA 0.411 4.751 4.340 -0.000 0.000 0.259 120 L C -1.202 175.757 176.870 0.148 0.000 1.034 120 L CA -0.927 54.017 54.840 0.174 0.000 0.899 120 L CB 0.896 43.020 42.059 0.107 0.000 1.159 120 L HN -0.312 nan 8.230 nan 0.000 0.456 121 D N 2.779 123.277 120.400 0.162 0.000 2.350 121 D HA 0.512 5.151 4.640 -0.000 0.000 0.249 121 D C 1.290 177.649 176.300 0.097 0.000 1.119 121 D CA 1.389 55.462 54.000 0.122 0.000 0.886 121 D CB 1.136 42.000 40.800 0.106 0.000 1.195 121 D HN 0.828 nan 8.370 nan 0.000 0.437 122 G N 2.395 111.245 108.800 0.082 0.000 2.162 122 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 122 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 122 G C 1.191 176.131 174.900 0.066 0.000 0.976 122 G CA 0.958 46.098 45.100 0.066 0.000 0.655 122 G HN 0.781 nan 8.290 nan 0.000 0.533 123 S N 0.190 115.933 115.700 0.071 0.000 2.440 123 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 123 S C 2.455 177.086 174.600 0.051 0.000 1.010 123 S CA 1.962 60.197 58.200 0.058 0.000 0.972 123 S CB -0.383 62.850 63.200 0.056 0.000 0.774 123 S HN 1.716 nan 8.310 nan 0.000 0.501 124 S N 2.776 118.510 115.700 0.056 0.000 2.374 124 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 124 S C 1.467 176.098 174.600 0.052 0.000 1.037 124 S CA 1.548 59.782 58.200 0.056 0.000 1.024 124 S CB -0.856 62.385 63.200 0.068 0.000 0.861 124 S HN 0.750 nan 8.310 nan 0.000 0.456 125 N N 0.067 118.796 118.700 0.050 0.000 2.251 125 N HA 0.272 5.012 4.740 -0.000 0.000 0.217 125 N C 0.992 176.523 175.510 0.036 0.000 1.124 125 N CA 0.048 53.123 53.050 0.042 0.000 0.843 125 N CB 0.076 38.585 38.487 0.037 0.000 1.024 125 N HN 0.424 nan 8.380 nan 0.000 0.501 126 I N 0.726 121.319 120.570 0.038 0.000 2.700 126 I HA -0.221 3.949 4.170 -0.000 0.000 0.261 126 I C 1.342 177.477 176.117 0.031 0.000 1.219 126 I CA 1.086 62.407 61.300 0.034 0.000 1.463 126 I CB 0.139 38.159 38.000 0.033 0.000 1.092 126 I HN 0.036 nan 8.210 nan 0.000 0.452 127 D N 0.109 120.529 120.400 0.032 0.000 2.182 127 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 127 D C 2.055 178.370 176.300 0.026 0.000 0.986 127 D CA 1.544 55.562 54.000 0.031 0.000 0.847 127 D CB -0.216 40.603 40.800 0.033 0.000 0.942 127 D HN 0.595 nan 8.370 nan 0.000 0.467 128 C N -0.716 118.599 119.300 0.024 0.000 2.754 128 C HA 0.428 4.888 4.460 -0.000 0.000 0.276 128 C C 1.262 176.262 174.990 0.017 0.000 1.264 128 C CA -0.617 58.412 59.018 0.019 0.000 1.700 128 C CB -1.437 26.314 27.740 0.019 0.000 1.885 128 C HN 0.350 nan 8.230 nan 0.000 0.607 129 L N -0.298 120.937 121.223 0.020 0.000 3.717 129 L HA -0.155 4.184 4.340 -0.000 0.000 0.414 129 L C 0.567 177.450 176.870 0.022 0.000 1.228 129 L CA 0.298 55.151 54.840 0.021 0.000 0.918 129 L CB -2.162 39.907 42.059 0.016 0.000 1.865 129 L HN 0.530 nan 8.230 nan 0.000 0.922 130 V N 0.452 120.377 119.914 0.020 0.000 2.843 130 V HA 0.201 4.321 4.120 -0.000 0.000 0.305 130 V C 1.337 177.446 176.094 0.025 0.000 1.065 130 V CA 0.470 62.778 62.300 0.013 0.000 1.116 130 V CB 1.730 33.555 31.823 0.002 0.000 0.968 130 V HN 0.380 nan 8.190 nan 0.000 0.487 131 S N 4.635 120.346 115.700 0.018 0.000 2.573 131 S HA 0.220 4.690 4.470 -0.000 0.000 0.297 131 S C -0.168 174.463 174.600 0.053 0.000 1.280 131 S CA 0.205 58.426 58.200 0.036 0.000 1.061 131 S CB 0.454 63.654 63.200 0.000 0.000 0.812 131 S HN 1.100 nan 8.310 nan 0.000 0.500 132 V N 0.640 120.628 119.914 0.124 0.000 3.103 132 V HA 1.097 5.216 4.120 -0.000 0.000 0.318 132 V C 0.408 176.642 176.094 0.234 0.000 1.114 132 V CA -0.580 61.819 62.300 0.164 0.000 1.020 132 V CB 1.667 33.598 31.823 0.180 0.000 1.085 132 V HN 0.933 nan 8.190 nan 0.000 0.446 133 G N -0.477 108.452 108.800 0.216 0.000 2.660 133 G HA2 0.629 4.589 3.960 -0.000 0.000 0.290 133 G HA3 0.629 4.589 3.960 -0.000 0.000 0.290 133 G C -1.191 173.853 174.900 0.241 0.000 1.432 133 G CA -0.503 44.662 45.100 0.109 0.000 0.807 133 G HN 0.846 nan 8.290 nan 0.000 0.485 134 T N 0.797 115.477 114.554 0.210 0.000 2.797 134 T HA 0.623 4.972 4.350 -0.000 0.000 0.279 134 T C -0.197 174.682 174.700 0.299 0.000 0.991 134 T CA -0.101 62.170 62.100 0.285 0.000 0.979 134 T CB 1.074 70.127 68.868 0.308 0.000 0.943 134 T HN 0.388 nan 8.240 nan 0.000 0.444 135 I N 4.181 124.941 120.570 0.316 0.000 2.474 135 I HA 0.649 4.819 4.170 -0.000 0.000 0.294 135 I C -0.802 175.554 176.117 0.397 0.000 1.005 135 I CA -1.154 60.320 61.300 0.290 0.000 1.113 135 I CB 1.459 39.575 38.000 0.193 0.000 1.289 135 I HN 0.618 nan 8.210 nan 0.000 0.436 136 F N 2.693 122.734 119.950 0.152 0.000 2.599 136 F HA 0.965 5.492 4.527 -0.000 0.000 0.311 136 F C -0.294 175.542 175.800 0.060 0.000 1.076 136 F CA -1.153 56.927 58.000 0.134 0.000 0.937 136 F CB 1.762 40.792 39.000 0.050 0.000 1.282 136 F HN 0.411 nan 8.300 nan 0.000 0.460 137 G N 2.276 111.188 108.800 0.185 0.000 2.732 137 G HA2 0.637 4.597 3.960 -0.000 0.000 0.295 137 G HA3 0.637 4.597 3.960 -0.000 0.000 0.295 137 G C -1.924 172.933 174.900 -0.072 0.000 1.456 137 G CA -0.787 44.269 45.100 -0.072 0.000 1.050 137 G HN 0.749 nan 8.290 nan 0.000 0.525 138 I N 1.945 122.365 120.570 -0.250 0.000 2.362 138 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 138 I C -0.847 175.090 176.117 -0.301 0.000 0.994 138 I CA -0.794 60.412 61.300 -0.157 0.000 1.158 138 I CB 1.334 39.259 38.000 -0.124 0.000 1.315 138 I HN 0.391 nan 8.210 nan 0.000 0.451 139 Y N 4.385 124.757 120.300 0.119 0.000 2.487 139 Y HA 0.542 5.092 4.550 -0.000 0.000 0.337 139 Y C 0.383 176.446 175.900 0.272 0.000 1.076 139 Y CA -0.915 57.267 58.100 0.135 0.000 1.115 139 Y CB 1.231 39.736 38.460 0.075 0.000 1.235 139 Y HN 0.382 nan 8.280 nan 0.000 0.468 140 R N 2.442 123.155 120.500 0.355 0.000 2.340 140 R HA 0.147 4.487 4.340 -0.000 0.000 0.300 140 R C -0.287 176.060 176.300 0.079 0.000 1.069 140 R CA -0.539 55.630 56.100 0.114 0.000 0.984 140 R CB 0.816 31.149 30.300 0.054 0.000 1.003 140 R HN 0.746 nan 8.270 nan 0.000 0.459 141 K N 3.139 123.537 120.400 -0.004 0.000 2.448 141 K HA -0.061 4.259 4.320 -0.000 0.000 0.278 141 K C 0.661 177.248 176.600 -0.022 0.000 1.009 141 K CA 0.111 56.392 56.287 -0.010 0.000 0.995 141 K CB 0.686 33.166 32.500 -0.033 0.000 0.917 141 K HN 0.323 nan 8.250 nan 0.000 0.481 142 K N 1.008 121.400 120.400 -0.014 0.000 2.242 142 K HA 0.009 4.329 4.320 -0.000 0.000 0.200 142 K C 0.810 177.399 176.600 -0.017 0.000 1.050 142 K CA 0.576 56.856 56.287 -0.011 0.000 0.981 142 K CB 0.262 32.757 32.500 -0.008 0.000 0.795 142 K HN 0.739 nan 8.250 nan 0.000 0.477 143 S N -0.537 115.150 115.700 -0.021 0.000 2.689 143 S HA 0.245 4.715 4.470 -0.000 0.000 0.306 143 S C 0.780 175.366 174.600 -0.024 0.000 1.104 143 S CA -0.454 57.734 58.200 -0.020 0.000 0.973 143 S CB 1.591 64.780 63.200 -0.018 0.000 1.121 143 S HN 0.142 nan 8.310 nan 0.000 0.523 144 T N -1.859 112.682 114.554 -0.021 0.000 3.169 144 T HA 0.209 4.558 4.350 -0.000 0.000 0.250 144 T C -0.171 174.516 174.700 -0.021 0.000 1.111 144 T CA -0.237 61.850 62.100 -0.022 0.000 1.010 144 T CB -0.836 68.021 68.868 -0.019 0.000 0.984 144 T HN 0.551 nan 8.240 nan 0.000 0.537 145 D N 2.501 122.889 120.400 -0.019 0.000 2.406 145 D HA 0.170 4.810 4.640 -0.000 0.000 0.234 145 D C 0.378 176.666 176.300 -0.020 0.000 1.196 145 D CA 0.139 54.128 54.000 -0.018 0.000 0.881 145 D CB 0.350 41.140 40.800 -0.018 0.000 1.205 145 D HN 0.336 nan 8.370 nan 0.000 0.453 146 E N 1.674 121.863 120.200 -0.019 0.000 2.558 146 E HA 0.045 4.395 4.350 -0.000 0.000 0.255 146 E C -2.145 174.444 176.600 -0.019 0.000 0.968 146 E CA -1.056 55.333 56.400 -0.019 0.000 0.939 146 E CB 0.336 30.025 29.700 -0.019 0.000 0.921 146 E HN 0.127 nan 8.360 nan 0.000 0.477 147 P HA 0.011 nan 4.420 nan 0.000 0.267 147 P C -1.061 176.232 177.300 -0.013 0.000 1.205 147 P CA 0.010 63.101 63.100 -0.015 0.000 0.765 147 P CB 0.957 32.650 31.700 -0.012 0.000 0.828 148 S N 0.896 116.589 115.700 -0.012 0.000 2.705 148 S HA 0.272 4.742 4.470 -0.000 0.000 0.280 148 S C 0.967 175.563 174.600 -0.008 0.000 1.174 148 S CA -0.811 57.382 58.200 -0.011 0.000 0.823 148 S CB 1.336 64.526 63.200 -0.016 0.000 1.162 148 S HN 0.358 nan 8.310 nan 0.000 0.487 149 E N 0.862 121.061 120.200 -0.003 0.000 2.171 149 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 149 E C 1.468 178.054 176.600 -0.023 0.000 0.997 149 E CA 1.394 57.793 56.400 -0.002 0.000 0.810 149 E CB -0.343 29.369 29.700 0.019 0.000 0.738 149 E HN 0.581 nan 8.360 nan 0.000 0.467 150 K N 0.790 121.175 120.400 -0.025 0.000 2.211 150 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 150 K C 1.493 178.059 176.600 -0.056 0.000 1.047 150 K CA 1.093 57.358 56.287 -0.038 0.000 0.935 150 K CB -0.016 32.467 32.500 -0.029 0.000 0.728 150 K HN 0.088 nan 8.250 nan 0.000 0.452 151 D N 0.869 121.240 120.400 -0.047 0.000 2.351 151 D HA -0.102 4.538 4.640 -0.000 0.000 0.216 151 D C 1.462 177.702 176.300 -0.100 0.000 0.968 151 D CA 0.881 54.847 54.000 -0.056 0.000 0.899 151 D CB 0.148 40.933 40.800 -0.024 0.000 0.907 151 D HN 0.291 nan 8.370 nan 0.000 0.514 152 A N 0.002 122.759 122.820 -0.105 0.000 2.267 152 A HA 0.138 4.458 4.320 -0.000 0.000 0.213 152 A C 1.462 178.900 177.584 -0.243 0.000 1.192 152 A CA -0.185 51.759 52.037 -0.155 0.000 0.851 152 A CB -0.023 18.939 19.000 -0.062 0.000 0.881 152 A HN 0.129 nan 8.150 nan 0.000 0.494 153 L N 1.446 122.558 121.223 -0.185 0.000 2.873 153 L HA 0.137 4.477 4.340 -0.000 0.000 0.236 153 L C -0.101 176.649 176.870 -0.201 0.000 1.375 153 L CA -0.052 54.690 54.840 -0.164 0.000 1.239 153 L CB -0.456 41.546 42.059 -0.096 0.000 1.603 153 L HN 0.422 nan 8.230 nan 0.000 0.430 154 Q N 1.681 121.265 119.800 -0.360 0.000 2.245 154 Q HA 0.398 4.738 4.340 -0.000 0.000 0.256 154 Q C -2.199 173.684 176.000 -0.195 0.000 0.942 154 Q CA -2.157 53.447 55.803 -0.331 0.000 0.896 154 Q CB 1.578 29.979 28.738 -0.561 0.000 1.272 154 Q HN 0.063 nan 8.270 nan 0.000 0.442 155 P HA -0.081 nan 4.420 nan 0.000 0.266 155 P C 0.506 177.902 177.300 0.160 0.000 1.195 155 P CA 0.306 63.430 63.100 0.040 0.000 0.768 155 P CB 0.576 32.304 31.700 0.046 0.000 0.838 156 G N 3.413 112.323 108.800 0.184 0.000 2.499 156 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 156 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 156 G C 1.506 176.537 174.900 0.219 0.000 1.109 156 G CA 0.199 45.443 45.100 0.240 0.000 0.749 156 G HN 0.438 nan 8.290 nan 0.000 0.568 157 R N 0.440 121.049 120.500 0.183 0.000 2.159 157 R HA -0.046 4.293 4.340 -0.000 0.000 0.237 157 R C 1.538 177.945 176.300 0.178 0.000 1.131 157 R CA 0.941 57.143 56.100 0.170 0.000 0.982 157 R CB -0.419 29.952 30.300 0.118 0.000 0.868 157 R HN 0.310 nan 8.270 nan 0.000 0.453 158 N N 0.538 119.369 118.700 0.218 0.000 2.461 158 N HA 0.033 4.772 4.740 -0.000 0.000 0.188 158 N C 0.440 176.063 175.510 0.189 0.000 1.134 158 N CA 0.114 53.303 53.050 0.232 0.000 0.878 158 N CB 0.011 38.650 38.487 0.254 0.000 0.972 158 N HN 0.127 nan 8.380 nan 0.000 0.456 159 L N 0.417 121.622 121.223 -0.029 0.000 2.559 159 L HA -0.077 4.263 4.340 -0.000 0.000 0.282 159 L C 1.438 178.114 176.870 -0.323 0.000 1.232 159 L CA -0.102 54.417 54.840 -0.536 0.000 0.885 159 L CB 0.781 42.260 42.059 -0.967 0.000 1.131 159 L HN -0.063 nan 8.230 nan 0.000 0.498 160 V N 2.669 122.393 119.914 -0.317 0.000 2.795 160 V HA 0.248 4.368 4.120 -0.000 0.000 0.243 160 V C 0.620 176.623 176.094 -0.152 0.000 1.069 160 V CA 1.209 63.441 62.300 -0.114 0.000 1.089 160 V CB 0.483 32.309 31.823 0.004 0.000 0.756 160 V HN 0.868 nan 8.190 nan 0.000 0.471 161 A N -1.058 121.574 122.820 -0.314 0.000 2.604 161 A HA 0.924 5.244 4.320 -0.000 0.000 0.295 161 A C -1.003 176.360 177.584 -0.369 0.000 1.067 161 A CA 0.149 52.062 52.037 -0.205 0.000 0.683 161 A CB 1.689 20.658 19.000 -0.052 0.000 1.281 161 A HN 0.741 nan 8.150 nan 0.000 0.407 162 A N -0.476 122.182 122.820 -0.269 0.000 2.599 162 A HA 1.056 5.376 4.320 -0.000 0.000 0.290 162 A C 0.039 177.236 177.584 -0.645 0.000 1.101 162 A CA 0.204 51.964 52.037 -0.461 0.000 0.674 162 A CB 0.903 19.654 19.000 -0.415 0.000 1.277 162 A HN 2.828 nan 8.150 nan 0.000 0.419 163 G N -1.328 106.751 108.800 -1.202 0.000 2.398 163 G HA2 0.626 4.586 3.960 -0.000 0.000 0.251 163 G HA3 0.626 4.586 3.960 -0.000 0.000 0.251 163 G C -1.422 172.995 174.900 -0.806 0.000 1.277 163 G CA 0.578 45.141 45.100 -0.895 0.000 0.927 163 G HN 2.358 nan 8.290 nan 0.000 0.477 164 Y N -2.108 118.003 120.300 -0.315 0.000 2.624 164 Y HA 0.848 5.398 4.550 -0.000 0.000 0.334 164 Y C -0.352 175.563 175.900 0.025 0.000 1.155 164 Y CA -1.295 56.781 58.100 -0.041 0.000 1.046 164 Y CB 1.229 39.632 38.460 -0.096 0.000 1.316 164 Y HN 1.504 nan 8.280 nan 0.000 0.457 165 A N 2.637 125.557 122.820 0.166 0.000 2.287 165 A HA 0.662 4.982 4.320 -0.000 0.000 0.317 165 A C -1.770 175.624 177.584 -0.316 0.000 1.220 165 A CA -0.661 51.306 52.037 -0.117 0.000 0.835 165 A CB 0.945 19.817 19.000 -0.214 0.000 1.180 165 A HN 0.783 nan 8.150 nan 0.000 0.500 166 L N 3.607 124.672 121.223 -0.263 0.000 2.257 166 L HA 0.508 4.848 4.340 -0.000 0.000 0.290 166 L C -1.316 175.323 176.870 -0.385 0.000 1.044 166 L CA -0.350 54.304 54.840 -0.310 0.000 0.810 166 L CB 0.048 41.975 42.059 -0.220 0.000 1.193 166 L HN 0.565 nan 8.230 nan 0.000 0.425 167 Y N 5.409 125.731 120.300 0.037 0.000 2.802 167 Y HA 0.606 5.156 4.550 -0.001 0.000 0.330 167 Y C 0.956 176.862 175.900 0.009 0.000 1.193 167 Y CA -0.168 57.948 58.100 0.028 0.000 1.427 167 Y CB 0.209 38.688 38.460 0.033 0.000 1.357 167 Y HN 0.701 nan 8.280 nan 0.000 0.501 168 G N 0.413 109.260 108.800 0.078 0.000 3.341 168 G HA2 0.142 4.102 3.960 -0.000 0.000 0.177 168 G HA3 0.142 4.102 3.960 -0.000 0.000 0.177 168 G C 1.067 175.995 174.900 0.048 0.000 1.236 168 G CA 0.034 45.162 45.100 0.047 0.000 0.888 168 G HN 0.389 nan 8.290 nan 0.000 0.644 169 S N -0.658 115.061 115.700 0.032 0.000 2.428 169 S HA 0.433 4.902 4.470 -0.000 0.000 0.230 169 S C 0.955 175.571 174.600 0.028 0.000 1.014 169 S CA 1.219 59.436 58.200 0.029 0.000 0.957 169 S CB -0.247 62.969 63.200 0.027 0.000 0.784 169 S HN 1.323 nan 8.310 nan 0.000 0.499 170 A N 0.208 123.044 122.820 0.027 0.000 2.532 170 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 170 A C -0.562 177.041 177.584 0.031 0.000 1.143 170 A CA -0.739 51.312 52.037 0.024 0.000 0.728 170 A CB 1.061 20.069 19.000 0.014 0.000 1.317 170 A HN 0.186 nan 8.150 nan 0.000 0.414 171 T N 1.799 116.378 114.554 0.041 0.000 2.744 171 T HA 0.534 4.883 4.350 -0.000 0.000 0.291 171 T C -0.220 174.521 174.700 0.067 0.000 0.957 171 T CA 0.179 62.316 62.100 0.063 0.000 1.002 171 T CB 0.232 69.186 68.868 0.143 0.000 0.919 171 T HN 0.620 nan 8.240 nan 0.000 0.468 172 M N 4.506 124.122 119.600 0.027 0.000 2.464 172 M HA 0.684 5.164 4.480 -0.000 0.000 0.308 172 M C -1.910 174.410 176.300 0.033 0.000 1.127 172 M CA -1.121 54.214 55.300 0.058 0.000 0.913 172 M CB 1.894 34.457 32.600 -0.061 0.000 1.689 172 M HN 0.569 nan 8.290 nan 0.000 0.445 173 L N 5.266 126.537 121.223 0.081 0.000 2.319 173 L HA 0.660 4.999 4.340 -0.000 0.000 0.281 173 L C -1.703 175.100 176.870 -0.112 0.000 1.005 173 L CA -0.633 54.140 54.840 -0.112 0.000 0.828 173 L CB 1.672 43.461 42.059 -0.450 0.000 1.227 173 L HN 0.587 nan 8.230 nan 0.000 0.415 174 V N 6.061 125.754 119.914 -0.368 0.000 2.370 174 V HA 0.408 4.527 4.120 -0.000 0.000 0.283 174 V C -0.391 175.507 176.094 -0.326 0.000 1.023 174 V CA -0.507 61.535 62.300 -0.431 0.000 0.857 174 V CB 1.487 32.798 31.823 -0.854 0.000 0.985 174 V HN 0.577 nan 8.190 nan 0.000 0.443 175 L N 5.404 126.568 121.223 -0.099 0.000 2.325 175 L HA 0.909 5.249 4.340 -0.000 0.000 0.281 175 L C 0.031 176.906 176.870 0.008 0.000 1.004 175 L CA -0.273 54.561 54.840 -0.010 0.000 0.823 175 L CB 1.432 43.531 42.059 0.066 0.000 1.236 175 L HN 0.697 nan 8.230 nan 0.000 0.415 176 A N 6.534 129.371 122.820 0.028 0.000 2.318 176 A HA 0.901 5.221 4.320 -0.000 0.000 0.324 176 A C -0.574 177.167 177.584 0.260 0.000 1.170 176 A CA -0.524 51.575 52.037 0.103 0.000 0.810 176 A CB 0.828 19.878 19.000 0.084 0.000 1.198 176 A HN 0.838 nan 8.150 nan 0.000 0.484 177 M N 0.246 119.970 119.600 0.207 0.000 2.970 177 M HA 0.314 4.794 4.480 -0.000 0.000 0.284 177 M C -0.077 176.314 176.300 0.150 0.000 1.254 177 M CA -0.811 54.633 55.300 0.241 0.000 0.744 177 M CB 0.850 33.561 32.600 0.185 0.000 1.758 177 M HN 0.629 nan 8.290 nan 0.000 0.428 178 D N 0.770 121.253 120.400 0.139 0.000 2.149 178 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 178 D C 1.751 178.080 176.300 0.049 0.000 0.990 178 D CA 1.550 55.597 54.000 0.078 0.000 0.839 178 D CB -0.269 40.578 40.800 0.078 0.000 0.948 178 D HN 0.743 nan 8.370 nan 0.000 0.460 179 C N -0.433 118.911 119.300 0.074 0.000 2.511 179 C HA 0.512 4.972 4.460 -0.000 0.000 0.277 179 C C 1.371 176.402 174.990 0.067 0.000 1.451 179 C CA -0.056 59.007 59.018 0.074 0.000 1.735 179 C CB -1.283 26.522 27.740 0.108 0.000 1.704 179 C HN 0.406 nan 8.230 nan 0.000 0.571 180 G N -0.286 108.537 108.800 0.040 0.000 2.500 180 G HA2 0.101 4.061 3.960 -0.000 0.000 0.209 180 G HA3 0.101 4.061 3.960 -0.000 0.000 0.209 180 G C -0.965 173.940 174.900 0.008 0.000 1.283 180 G CA -0.276 44.824 45.100 0.000 0.000 0.960 180 G HN 0.863 nan 8.290 nan 0.000 0.528 181 V N 1.257 121.152 119.914 -0.031 0.000 2.384 181 V HA 0.642 4.761 4.120 -0.000 0.000 0.287 181 V C 0.016 176.054 176.094 -0.094 0.000 1.020 181 V CA -0.682 61.585 62.300 -0.054 0.000 0.850 181 V CB 1.423 33.203 31.823 -0.072 0.000 0.987 181 V HN 0.722 nan 8.190 nan 0.000 0.436 182 N N 2.530 121.157 118.700 -0.122 0.000 2.238 182 N HA 0.655 5.395 4.740 -0.000 0.000 0.302 182 N C -1.276 174.057 175.510 -0.295 0.000 1.072 182 N CA -0.419 52.454 53.050 -0.295 0.000 0.792 182 N CB 1.923 40.112 38.487 -0.497 0.000 1.425 182 N HN 0.613 nan 8.380 nan 0.000 0.478 183 C N 2.021 121.051 119.300 -0.451 0.000 2.345 183 C HA 0.583 5.042 4.460 -0.000 0.000 0.323 183 C C -1.041 173.697 174.990 -0.420 0.000 1.276 183 C CA -0.829 58.028 59.018 -0.267 0.000 1.543 183 C CB -1.163 26.499 27.740 -0.130 0.000 2.211 183 C HN 0.585 nan 8.230 nan 0.000 0.493 184 F N 2.801 122.697 119.950 -0.090 0.000 2.507 184 F HA 0.623 5.149 4.527 -0.001 0.000 0.325 184 F C 0.117 175.994 175.800 0.128 0.000 1.116 184 F CA -0.940 57.066 58.000 0.010 0.000 0.930 184 F CB 1.373 40.384 39.000 0.018 0.000 1.146 184 F HN 0.389 nan 8.300 nan 0.000 0.447 185 M N 4.140 123.886 119.600 0.244 0.000 2.238 185 M HA 0.500 4.979 4.480 -0.000 0.000 0.350 185 M C -1.346 175.000 176.300 0.076 0.000 1.138 185 M CA -0.850 54.537 55.300 0.145 0.000 1.040 185 M CB 1.123 33.755 32.600 0.053 0.000 1.639 185 M HN 0.555 nan 8.290 nan 0.000 0.451 186 L N 5.441 126.613 121.223 -0.084 0.000 2.315 186 L HA 0.337 4.677 4.340 -0.000 0.000 0.283 186 L C -0.749 175.991 176.870 -0.218 0.000 1.089 186 L CA 0.329 54.911 54.840 -0.430 0.000 0.833 186 L CB 0.200 41.831 42.059 -0.713 0.000 1.170 186 L HN 0.640 nan 8.230 nan 0.000 0.442 187 D N 7.073 127.365 120.400 -0.179 0.000 2.339 187 D HA 0.251 4.891 4.640 -0.000 0.000 0.241 187 D C -1.972 174.256 176.300 -0.121 0.000 1.183 187 D CA -2.042 51.895 54.000 -0.105 0.000 0.859 187 D CB 1.824 42.587 40.800 -0.062 0.000 1.067 187 D HN 0.389 nan 8.370 nan 0.000 0.484 188 P HA 0.042 nan 4.420 nan 0.000 0.225 188 P C 1.046 178.310 177.300 -0.060 0.000 1.156 188 P CA 0.563 63.612 63.100 -0.084 0.000 0.787 188 P CB 0.239 31.904 31.700 -0.058 0.000 0.802 189 A N 0.642 123.434 122.820 -0.048 0.000 1.917 189 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 189 A C 1.939 179.501 177.584 -0.036 0.000 1.182 189 A CA 2.254 54.270 52.037 -0.035 0.000 0.633 189 A CB -1.412 17.572 19.000 -0.027 0.000 0.819 189 A HN 0.405 nan 8.150 nan 0.000 0.448 190 I N -6.154 114.389 120.570 -0.046 0.000 4.338 190 I HA 0.535 4.705 4.170 -0.000 0.000 0.329 190 I C 1.023 177.108 176.117 -0.052 0.000 1.378 190 I CA 0.373 61.649 61.300 -0.039 0.000 1.170 190 I CB 0.173 38.157 38.000 -0.026 0.000 1.206 190 I HN 0.379 nan 8.210 nan 0.000 0.432 191 G N 1.878 110.627 108.800 -0.085 0.000 2.273 191 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.280 191 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.280 191 G C -0.275 174.555 174.900 -0.117 0.000 1.047 191 G CA 0.273 45.305 45.100 -0.114 0.000 0.869 191 G HN 0.538 nan 8.290 nan 0.000 0.502 192 E N -1.002 119.122 120.200 -0.126 0.000 2.238 192 E HA 0.564 4.914 4.350 -0.000 0.000 0.267 192 E C -0.366 176.163 176.600 -0.118 0.000 0.887 192 E CA -0.886 55.481 56.400 -0.054 0.000 0.769 192 E CB 1.133 30.839 29.700 0.010 0.000 1.187 192 E HN 0.114 nan 8.360 nan 0.000 0.416 193 F N 2.283 122.241 119.950 0.012 0.000 2.420 193 F HA 0.238 4.765 4.527 -0.000 0.000 0.352 193 F C 0.575 176.467 175.800 0.153 0.000 1.108 193 F CA -0.436 57.598 58.000 0.057 0.000 1.162 193 F CB 0.639 39.624 39.000 -0.025 0.000 1.118 193 F HN 0.142 nan 8.300 nan 0.000 0.510 194 I N 5.125 125.875 120.570 0.301 0.000 2.354 194 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 194 I C -0.283 175.940 176.117 0.176 0.000 0.989 194 I CA -1.011 60.417 61.300 0.214 0.000 1.188 194 I CB 1.305 39.359 38.000 0.089 0.000 1.342 194 I HN 0.340 nan 8.210 nan 0.000 0.457 195 L N 8.509 129.782 121.223 0.084 0.000 2.500 195 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 195 L C 0.843 177.578 176.870 -0.224 0.000 1.149 195 L CA 0.651 55.276 54.840 -0.358 0.000 0.897 195 L CB 0.594 42.422 42.059 -0.385 0.000 1.178 195 L HN 0.549 nan 8.230 nan 0.000 0.473 196 V N 0.177 119.936 119.914 -0.257 0.000 3.612 196 V HA 0.477 4.597 4.120 -0.000 0.000 0.268 196 V C 0.000 175.998 176.094 -0.160 0.000 1.365 196 V CA 0.120 62.332 62.300 -0.147 0.000 1.044 196 V CB 0.432 32.210 31.823 -0.076 0.000 0.820 196 V HN 0.709 nan 8.190 nan 0.000 0.444 197 D N 1.775 122.032 120.400 -0.238 0.000 2.575 197 D HA 0.404 5.043 4.640 -0.000 0.000 0.250 197 D C -1.050 175.105 176.300 -0.241 0.000 1.279 197 D CA -0.193 53.693 54.000 -0.190 0.000 0.925 197 D CB 2.106 42.822 40.800 -0.141 0.000 1.261 197 D HN 0.417 nan 8.370 nan 0.000 0.567 198 K N 1.350 121.646 120.400 -0.175 0.000 2.211 198 K HA 0.184 4.503 4.320 -0.000 0.000 0.275 198 K C -0.181 176.357 176.600 -0.102 0.000 1.024 198 K CA -0.613 55.581 56.287 -0.156 0.000 0.887 198 K CB 1.198 33.640 32.500 -0.097 0.000 1.084 198 K HN 0.232 nan 8.250 nan 0.000 0.463 199 D N 1.656 122.000 120.400 -0.094 0.000 2.705 199 D HA -0.150 4.490 4.640 -0.000 0.000 0.240 199 D C -0.454 175.811 176.300 -0.058 0.000 1.137 199 D CA 0.496 54.465 54.000 -0.052 0.000 0.677 199 D CB -0.691 40.096 40.800 -0.022 0.000 1.049 199 D HN 0.341 nan 8.370 nan 0.000 0.427 200 V N -0.649 119.219 119.914 -0.076 0.000 2.655 200 V HA 0.414 4.534 4.120 -0.000 0.000 0.300 200 V C 0.303 176.365 176.094 -0.054 0.000 1.044 200 V CA -0.027 62.232 62.300 -0.068 0.000 1.095 200 V CB 1.415 33.189 31.823 -0.080 0.000 0.952 200 V HN 0.118 nan 8.190 nan 0.000 0.485 201 K N 5.525 125.898 120.400 -0.044 0.000 2.324 201 K HA 0.533 4.853 4.320 -0.000 0.000 0.253 201 K C -0.527 176.055 176.600 -0.030 0.000 0.932 201 K CA -0.726 55.541 56.287 -0.035 0.000 0.799 201 K CB 2.639 35.124 32.500 -0.025 0.000 1.154 201 K HN 0.925 nan 8.250 nan 0.000 0.425 202 I N 1.959 122.515 120.570 -0.025 0.000 2.575 202 I HA 0.007 4.176 4.170 -0.000 0.000 0.285 202 I C 0.357 176.474 176.117 -0.000 0.000 1.085 202 I CA -0.097 61.194 61.300 -0.015 0.000 1.403 202 I CB 0.528 38.524 38.000 -0.007 0.000 1.409 202 I HN 0.369 nan 8.210 nan 0.000 0.557 203 K N 6.104 126.509 120.400 0.009 0.000 2.561 203 K HA -0.122 4.198 4.320 -0.000 0.000 0.280 203 K C 1.004 177.620 176.600 0.027 0.000 0.975 203 K CA 0.430 56.728 56.287 0.018 0.000 1.024 203 K CB 0.470 32.985 32.500 0.024 0.000 0.883 203 K HN 0.570 nan 8.250 nan 0.000 0.496 204 K N 2.138 122.554 120.400 0.027 0.000 2.063 204 K HA -0.158 4.161 4.320 -0.000 0.000 0.208 204 K C 0.197 176.831 176.600 0.057 0.000 1.048 204 K CA 1.559 57.868 56.287 0.037 0.000 0.928 204 K CB 0.177 32.696 32.500 0.032 0.000 0.713 204 K HN 0.317 nan 8.250 nan 0.000 0.442 205 K N -0.112 120.322 120.400 0.057 0.000 2.541 205 K HA 0.239 4.558 4.320 -0.000 0.000 0.250 205 K C -0.796 175.832 176.600 0.047 0.000 0.950 205 K CA -0.485 55.852 56.287 0.082 0.000 0.805 205 K CB 1.868 34.421 32.500 0.089 0.000 1.166 205 K HN 0.182 nan 8.250 nan 0.000 0.430 206 G N 1.844 110.681 108.800 0.062 0.000 2.535 206 G HA2 0.276 4.236 3.960 -0.000 0.000 0.303 206 G HA3 0.276 4.236 3.960 -0.000 0.000 0.303 206 G C -0.235 174.474 174.900 -0.317 0.000 1.237 206 G CA -0.402 44.676 45.100 -0.036 0.000 0.986 206 G HN 0.606 nan 8.290 nan 0.000 0.494 207 K N -0.793 119.338 120.400 -0.449 0.000 2.592 207 K HA 0.374 4.694 4.320 -0.000 0.000 0.203 207 K C -0.732 175.485 176.600 -0.638 0.000 1.070 207 K CA 0.045 55.782 56.287 -0.918 0.000 1.062 207 K CB 0.499 32.715 32.500 -0.475 0.000 0.814 207 K HN 0.260 nan 8.250 nan 0.000 0.502 208 I N 0.800 121.239 120.570 -0.217 0.000 2.722 208 I HA 0.277 4.447 4.170 -0.000 0.000 0.295 208 I C -1.080 175.266 176.117 0.381 0.000 1.161 208 I CA -1.268 60.095 61.300 0.105 0.000 1.032 208 I CB 1.676 39.689 38.000 0.022 0.000 1.244 208 I HN -0.000 nan 8.210 nan 0.000 0.421 209 Y N 2.851 123.324 120.300 0.289 0.000 2.509 209 Y HA 0.849 5.399 4.550 -0.000 0.000 0.341 209 Y C -0.557 175.451 175.900 0.180 0.000 1.038 209 Y CA -1.319 56.924 58.100 0.238 0.000 1.089 209 Y CB 1.899 40.463 38.460 0.173 0.000 1.241 209 Y HN 0.384 nan 8.280 nan 0.000 0.468 210 S N 4.849 120.686 115.700 0.228 0.000 2.775 210 S HA 0.735 5.205 4.470 -0.000 0.000 0.277 210 S C -1.349 173.309 174.600 0.098 0.000 1.156 210 S CA -0.658 57.673 58.200 0.219 0.000 1.081 210 S CB -0.161 63.298 63.200 0.430 0.000 1.054 210 S HN 1.008 nan 8.310 nan 0.000 0.482 211 L N 2.223 123.352 121.223 -0.158 0.000 2.838 211 L HA 0.716 5.055 4.340 -0.000 0.000 0.266 211 L C -1.197 174.956 176.870 -1.194 0.000 1.040 211 L CA -1.136 53.293 54.840 -0.685 0.000 0.906 211 L CB 1.465 43.260 42.059 -0.440 0.000 1.501 211 L HN 0.423 nan 8.230 nan 0.000 0.407 212 N N 1.284 119.209 118.700 -1.291 0.000 2.421 212 N HA 0.100 4.840 4.740 -0.000 0.000 0.260 212 N C 0.364 175.672 175.510 -0.336 0.000 1.173 212 N CA 0.313 52.819 53.050 -0.906 0.000 0.960 212 N CB 0.439 38.462 38.487 -0.773 0.000 1.273 212 N HN 0.758 nan 8.380 nan 0.000 0.497 213 E N 1.550 121.636 120.200 -0.190 0.000 2.418 213 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 213 E C 1.445 177.947 176.600 -0.162 0.000 1.026 213 E CA 0.256 56.646 56.400 -0.017 0.000 0.862 213 E CB 0.163 29.900 29.700 0.062 0.000 0.799 213 E HN 0.743 nan 8.360 nan 0.000 0.518 214 G N 0.519 109.196 108.800 -0.204 0.000 2.448 214 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.219 214 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.219 214 G C 0.839 175.787 174.900 0.078 0.000 1.127 214 G CA 0.460 45.488 45.100 -0.121 0.000 0.766 214 G HN 0.236 nan 8.290 nan 0.000 0.552 215 Y N 0.725 120.931 120.300 -0.158 0.000 2.532 215 Y HA 0.525 5.075 4.550 -0.000 0.000 0.283 215 Y C 2.344 177.986 175.900 -0.430 0.000 1.181 215 Y CA -1.101 56.909 58.100 -0.150 0.000 1.256 215 Y CB -0.710 37.753 38.460 0.004 0.000 1.112 215 Y HN 0.227 nan 8.280 nan 0.000 0.521 216 A N 1.161 123.507 122.820 -0.790 0.000 1.958 216 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 216 A C 2.408 179.635 177.584 -0.596 0.000 1.178 216 A CA 2.270 53.406 52.037 -1.501 0.000 0.642 216 A CB -0.492 17.918 19.000 -0.982 0.000 0.816 216 A HN 0.538 nan 8.150 nan 0.000 0.453 217 K N -1.033 119.205 120.400 -0.269 0.000 2.283 217 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 217 K C 0.201 176.774 176.600 -0.045 0.000 1.048 217 K CA 1.718 57.933 56.287 -0.119 0.000 0.948 217 K CB -0.128 32.325 32.500 -0.079 0.000 0.742 217 K HN 0.304 nan 8.250 nan 0.000 0.458 218 D N -0.097 120.296 120.400 -0.012 0.000 2.369 218 D HA 0.077 4.716 4.640 -0.000 0.000 0.211 218 D C -0.226 176.201 176.300 0.213 0.000 1.077 218 D CA -0.152 53.891 54.000 0.073 0.000 0.842 218 D CB -0.003 40.822 40.800 0.042 0.000 0.947 218 D HN 0.017 nan 8.370 nan 0.000 0.509 219 F N 2.211 122.179 119.950 0.029 0.000 2.646 219 F HA -0.081 4.446 4.527 -0.001 0.000 0.363 219 F C 1.457 177.266 175.800 0.015 0.000 1.143 219 F CA -0.488 57.527 58.000 0.024 0.000 1.356 219 F CB 0.085 39.093 39.000 0.013 0.000 1.055 219 F HN -0.103 nan 8.300 nan 0.000 0.606 220 D N 4.556 125.042 120.400 0.144 0.000 2.424 220 D HA 0.023 4.663 4.640 -0.000 0.000 0.244 220 D C -1.729 174.568 176.300 -0.004 0.000 1.134 220 D CA -1.148 52.883 54.000 0.052 0.000 0.881 220 D CB 1.585 42.407 40.800 0.037 0.000 1.191 220 D HN 0.146 nan 8.370 nan 0.000 0.445 221 P HA -0.095 nan 4.420 nan 0.000 0.221 221 P C 0.693 177.661 177.300 -0.552 0.000 1.145 221 P CA 0.914 63.906 63.100 -0.180 0.000 0.795 221 P CB 0.213 31.864 31.700 -0.083 0.000 0.775 222 A N -0.704 121.759 122.820 -0.594 0.000 1.897 222 A HA -0.099 4.220 4.320 -0.000 0.000 0.215 222 A C 2.274 179.764 177.584 -0.156 0.000 1.181 222 A CA 1.407 53.098 52.037 -0.576 0.000 0.620 222 A CB -1.522 17.241 19.000 -0.395 0.000 0.821 222 A HN 0.010 nan 8.150 nan 0.000 0.443 223 V N 0.074 119.973 119.914 -0.025 0.000 2.261 223 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 223 V C 2.734 178.812 176.094 -0.025 0.000 1.047 223 V CA 2.541 64.835 62.300 -0.010 0.000 1.015 223 V CB -1.496 30.123 31.823 -0.340 0.000 0.642 223 V HN 0.607 nan 8.190 nan 0.000 0.446 224 T N -0.420 114.170 114.554 0.061 0.000 2.592 224 T HA -0.351 3.998 4.350 -0.000 0.000 0.267 224 T C 1.865 176.615 174.700 0.084 0.000 1.060 224 T CA 2.292 64.511 62.100 0.199 0.000 1.167 224 T CB -0.342 68.619 68.868 0.154 0.000 0.863 224 T HN 0.637 nan 8.240 nan 0.000 0.431 225 E N -0.550 119.658 120.200 0.014 0.000 2.072 225 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 225 E C 2.101 178.723 176.600 0.038 0.000 0.985 225 E CA 0.871 57.288 56.400 0.029 0.000 0.801 225 E CB -0.211 29.524 29.700 0.057 0.000 0.750 225 E HN 0.648 nan 8.360 nan 0.000 0.452 226 Y N 1.082 121.359 120.300 -0.039 0.000 2.165 226 Y HA -0.228 4.322 4.550 -0.001 0.000 0.286 226 Y C 1.933 177.773 175.900 -0.099 0.000 1.155 226 Y CA 1.447 59.532 58.100 -0.026 0.000 1.164 226 Y CB -0.102 38.424 38.460 0.110 0.000 0.978 226 Y HN 0.086 nan 8.280 nan 0.000 0.513 227 I N 0.719 121.146 120.570 -0.239 0.000 2.315 227 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 227 I C 2.442 178.353 176.117 -0.343 0.000 1.117 227 I CA 1.379 62.422 61.300 -0.429 0.000 1.404 227 I CB -1.412 36.484 38.000 -0.173 0.000 1.071 227 I HN 0.428 nan 8.210 nan 0.000 0.419 228 Q N 0.976 120.702 119.800 -0.122 0.000 2.170 228 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 228 Q C 2.226 178.228 176.000 0.003 0.000 0.976 228 Q CA 1.204 57.024 55.803 0.027 0.000 0.858 228 Q CB 0.102 28.865 28.738 0.041 0.000 0.907 228 Q HN 0.470 nan 8.270 nan 0.000 0.433 229 R N -0.295 120.110 120.500 -0.159 0.000 2.193 229 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 229 R C 2.064 178.173 176.300 -0.319 0.000 1.055 229 R CA 0.503 56.493 56.100 -0.183 0.000 0.995 229 R CB 0.179 30.359 30.300 -0.201 0.000 0.893 229 R HN 0.026 nan 8.270 nan 0.000 0.459 230 K N 0.882 120.963 120.400 -0.531 0.000 2.116 230 K HA -0.058 4.261 4.320 -0.000 0.000 0.203 230 K C 1.720 178.130 176.600 -0.318 0.000 1.052 230 K CA 1.290 57.203 56.287 -0.624 0.000 0.952 230 K CB 0.087 32.030 32.500 -0.928 0.000 0.729 230 K HN 0.126 nan 8.250 nan 0.000 0.446 231 K N -0.629 119.593 120.400 -0.297 0.000 2.166 231 K HA 0.086 4.406 4.320 -0.000 0.000 0.201 231 K C 0.361 176.648 176.600 -0.522 0.000 1.052 231 K CA 0.594 56.679 56.287 -0.336 0.000 0.969 231 K CB 0.214 32.514 32.500 -0.334 0.000 0.761 231 K HN -0.048 nan 8.250 nan 0.000 0.459 232 F N 1.729 121.626 119.950 -0.088 0.000 2.471 232 F HA 0.286 4.813 4.527 -0.000 0.000 0.318 232 F C -2.435 173.328 175.800 -0.063 0.000 1.308 232 F CA -2.689 55.277 58.000 -0.056 0.000 1.162 232 F CB 0.641 39.611 39.000 -0.049 0.000 1.383 232 F HN -0.232 nan 8.300 nan 0.000 0.552 233 P HA 0.066 nan 4.420 nan 0.000 0.267 233 P C -1.749 175.577 177.300 0.044 0.000 1.205 233 P CA -1.049 62.060 63.100 0.015 0.000 0.765 233 P CB 0.560 32.262 31.700 0.003 0.000 0.828 234 P HA -0.121 nan 4.420 nan 0.000 0.217 234 P C 0.370 177.686 177.300 0.028 0.000 1.151 234 P CA 1.314 64.433 63.100 0.031 0.000 0.828 234 P CB -0.013 31.698 31.700 0.019 0.000 0.788 235 D N 0.176 120.590 120.400 0.025 0.000 2.132 235 D HA -0.065 4.575 4.640 -0.000 0.000 0.265 235 D C 0.588 176.905 176.300 0.027 0.000 1.194 235 D CA -0.029 53.986 54.000 0.025 0.000 0.988 235 D CB -0.809 40.007 40.800 0.026 0.000 1.167 235 D HN -0.172 nan 8.370 nan 0.000 0.517 236 N N -1.384 117.331 118.700 0.026 0.000 2.273 236 N HA 0.092 4.832 4.740 -0.000 0.000 0.231 236 N C -0.728 174.799 175.510 0.027 0.000 1.134 236 N CA -0.196 52.869 53.050 0.025 0.000 0.856 236 N CB 0.011 38.511 38.487 0.020 0.000 1.068 236 N HN 0.433 nan 8.380 nan 0.000 0.510 237 S N -0.647 115.074 115.700 0.035 0.000 2.601 237 S HA 0.608 5.078 4.470 -0.000 0.000 0.271 237 S C 0.480 175.107 174.600 0.045 0.000 1.305 237 S CA -0.880 57.347 58.200 0.046 0.000 1.022 237 S CB 1.754 64.996 63.200 0.069 0.000 0.940 237 S HN 0.225 nan 8.310 nan 0.000 0.525 238 A N 3.264 126.111 122.820 0.045 0.000 2.488 238 A HA 0.521 4.840 4.320 -0.000 0.000 0.249 238 A C -2.059 175.575 177.584 0.084 0.000 1.083 238 A CA -1.175 50.886 52.037 0.039 0.000 0.768 238 A CB -1.058 17.953 19.000 0.019 0.000 1.017 238 A HN 0.749 nan 8.150 nan 0.000 0.496 239 P HA 0.111 nan 4.420 nan 0.000 0.269 239 P C -0.607 176.828 177.300 0.224 0.000 1.217 239 P CA 0.129 63.287 63.100 0.097 0.000 0.783 239 P CB 0.154 31.842 31.700 -0.021 0.000 0.898 240 Y N 0.301 120.622 120.300 0.034 0.000 2.397 240 Y HA 0.356 4.906 4.550 -0.000 0.000 0.335 240 Y C 1.632 177.603 175.900 0.117 0.000 1.213 240 Y CA 0.017 58.182 58.100 0.109 0.000 1.391 240 Y CB -0.219 38.377 38.460 0.226 0.000 1.293 240 Y HN 0.373 nan 8.280 nan 0.000 0.557 241 G N 0.829 109.702 108.800 0.122 0.000 2.476 241 G HA2 0.516 4.476 3.960 -0.000 0.000 0.269 241 G HA3 0.516 4.476 3.960 -0.000 0.000 0.269 241 G C -1.002 173.845 174.900 -0.089 0.000 1.195 241 G CA -0.327 44.785 45.100 0.019 0.000 0.843 241 G HN 0.812 nan 8.290 nan 0.000 0.545 242 A N 2.038 124.732 122.820 -0.210 0.000 2.317 242 A HA 0.879 5.199 4.320 -0.000 0.000 0.327 242 A C 0.010 177.454 177.584 -0.233 0.000 1.178 242 A CA -0.747 50.987 52.037 -0.505 0.000 0.817 242 A CB 1.128 19.805 19.000 -0.537 0.000 1.189 242 A HN 0.574 nan 8.150 nan 0.000 0.489 243 R N 0.736 121.126 120.500 -0.183 0.000 2.604 243 R HA 0.425 4.765 4.340 -0.000 0.000 0.281 243 R C -2.289 174.078 176.300 0.113 0.000 1.020 243 R CA -0.476 55.611 56.100 -0.020 0.000 0.899 243 R CB 1.690 31.993 30.300 0.006 0.000 1.205 243 R HN 0.783 nan 8.270 nan 0.000 0.450 244 Y N 1.824 122.106 120.300 -0.030 0.000 2.301 244 Y HA 0.141 4.691 4.550 -0.000 0.000 0.334 244 Y C 0.306 176.216 175.900 0.017 0.000 1.158 244 Y CA -0.430 57.678 58.100 0.012 0.000 1.266 244 Y CB 0.836 39.291 38.460 -0.009 0.000 1.153 244 Y HN 0.338 nan 8.280 nan 0.000 0.453 245 V N 3.152 122.867 119.914 -0.331 0.000 2.548 245 V HA 0.023 4.143 4.120 -0.000 0.000 0.249 245 V C 1.755 177.609 176.094 -0.400 0.000 1.055 245 V CA 1.925 64.066 62.300 -0.266 0.000 1.065 245 V CB -0.813 30.902 31.823 -0.179 0.000 0.681 245 V HN 1.247 nan 8.190 nan 0.000 0.462 246 G N 0.682 108.976 108.800 -0.844 0.000 2.136 246 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 246 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 246 G C 0.291 175.062 174.900 -0.215 0.000 0.989 246 G CA 0.457 45.187 45.100 -0.617 0.000 0.682 246 G HN 0.984 nan 8.290 nan 0.000 0.522 247 S N -0.652 114.922 115.700 -0.211 0.000 2.779 247 S HA 0.596 5.066 4.470 -0.000 0.000 0.293 247 S C 1.253 175.766 174.600 -0.145 0.000 1.150 247 S CA 0.450 58.591 58.200 -0.098 0.000 1.057 247 S CB 1.160 64.317 63.200 -0.071 0.000 1.021 247 S HN 0.476 nan 8.310 nan 0.000 0.485 248 M N 4.325 123.866 119.600 -0.098 0.000 2.106 248 M HA -0.114 4.366 4.480 -0.000 0.000 0.259 248 M C 1.283 177.363 176.300 -0.367 0.000 1.068 248 M CA 2.293 57.456 55.300 -0.229 0.000 1.100 248 M CB -0.390 32.153 32.600 -0.096 0.000 1.351 248 M HN 0.731 nan 8.290 nan 0.000 0.404 249 V N 0.513 120.253 119.914 -0.289 0.000 2.295 249 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 249 V C 2.656 178.509 176.094 -0.400 0.000 1.049 249 V CA 1.943 63.982 62.300 -0.434 0.000 1.024 249 V CB -1.676 29.961 31.823 -0.310 0.000 0.648 249 V HN 0.640 nan 8.190 nan 0.000 0.447 250 A N 0.006 122.681 122.820 -0.242 0.000 1.865 250 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 250 A C 2.071 179.546 177.584 -0.181 0.000 1.191 250 A CA 2.190 54.132 52.037 -0.158 0.000 0.623 250 A CB -0.703 18.231 19.000 -0.111 0.000 0.826 250 A HN 0.559 nan 8.150 nan 0.000 0.444 251 D N -0.371 119.865 120.400 -0.273 0.000 2.117 251 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 251 D C 2.160 178.233 176.300 -0.378 0.000 0.982 251 D CA 1.545 55.369 54.000 -0.294 0.000 0.828 251 D CB -0.359 40.243 40.800 -0.329 0.000 0.967 251 D HN 0.225 nan 8.370 nan 0.000 0.464 252 V N 0.788 120.373 119.914 -0.548 0.000 2.295 252 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 252 V C 2.363 178.312 176.094 -0.240 0.000 1.049 252 V CA 1.760 63.804 62.300 -0.426 0.000 1.024 252 V CB -0.640 30.905 31.823 -0.464 0.000 0.648 252 V HN 0.218 nan 8.190 nan 0.000 0.447 253 H N 0.483 119.342 119.070 -0.352 0.000 2.353 253 H HA -0.141 4.415 4.556 -0.001 0.000 0.300 253 H C 2.446 177.691 175.328 -0.138 0.000 1.090 253 H CA 2.110 58.051 56.048 -0.177 0.000 1.327 253 H CB -0.126 29.548 29.762 -0.148 0.000 1.383 253 H HN 0.205 nan 8.280 nan 0.000 0.508 254 R N -0.456 119.930 120.500 -0.190 0.000 2.152 254 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 254 R C 1.510 177.728 176.300 -0.136 0.000 1.117 254 R CA 1.691 57.675 56.100 -0.192 0.000 0.981 254 R CB -0.110 30.166 30.300 -0.039 0.000 0.870 254 R HN 0.383 nan 8.270 nan 0.000 0.451 255 T N 1.564 116.059 114.554 -0.098 0.000 2.812 255 T HA -0.118 4.232 4.350 -0.000 0.000 0.264 255 T C 1.680 176.343 174.700 -0.062 0.000 1.042 255 T CA 0.901 62.986 62.100 -0.025 0.000 1.140 255 T CB -0.175 68.701 68.868 0.014 0.000 0.870 255 T HN 0.123 nan 8.240 nan 0.000 0.445 256 L N 1.334 122.480 121.223 -0.128 0.000 1.989 256 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 256 L C 2.439 179.190 176.870 -0.198 0.000 1.071 256 L CA 1.690 56.448 54.840 -0.136 0.000 0.749 256 L CB -0.717 41.272 42.059 -0.118 0.000 0.890 256 L HN 0.070 nan 8.230 nan 0.000 0.431 257 V N -1.605 118.084 119.914 -0.376 0.000 2.548 257 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 257 V C 1.654 177.567 176.094 -0.302 0.000 1.055 257 V CA 1.361 63.393 62.300 -0.446 0.000 1.065 257 V CB -0.540 30.836 31.823 -0.746 0.000 0.681 257 V HN 0.466 nan 8.190 nan 0.000 0.462 258 Y N -0.192 120.048 120.300 -0.099 0.000 2.445 258 Y HA 0.565 5.114 4.550 -0.001 0.000 0.247 258 Y C 1.309 177.176 175.900 -0.056 0.000 1.129 258 Y CA -0.146 57.912 58.100 -0.071 0.000 1.251 258 Y CB 0.042 38.462 38.460 -0.068 0.000 1.176 258 Y HN 0.276 nan 8.280 nan 0.000 0.522 259 G N -0.219 108.633 108.800 0.087 0.000 2.796 259 G HA2 0.350 4.310 3.960 -0.000 0.000 0.571 259 G HA3 0.350 4.310 3.960 -0.000 0.000 0.571 259 G C 0.145 175.095 174.900 0.083 0.000 1.370 259 G CA -0.321 44.818 45.100 0.064 0.000 0.856 259 G HN 1.149 nan 8.290 nan 0.000 0.538 260 G N -1.356 107.506 108.800 0.103 0.000 2.342 260 G HA2 0.449 4.408 3.960 -0.000 0.000 0.220 260 G HA3 0.449 4.408 3.960 -0.000 0.000 0.220 260 G C -0.655 174.373 174.900 0.213 0.000 1.243 260 G CA 0.156 45.358 45.100 0.170 0.000 1.083 260 G HN 2.235 nan 8.290 nan 0.000 0.500 261 I N -0.409 120.323 120.570 0.270 0.000 2.656 261 I HA 0.763 4.933 4.170 -0.000 0.000 0.292 261 I C -1.466 174.818 176.117 0.278 0.000 1.144 261 I CA -1.215 60.232 61.300 0.245 0.000 1.038 261 I CB 1.790 39.946 38.000 0.259 0.000 1.244 261 I HN 0.832 nan 8.210 nan 0.000 0.420 262 F N 8.056 128.038 119.950 0.054 0.000 2.507 262 F HA 0.770 5.297 4.527 -0.000 0.000 0.325 262 F C -2.007 173.784 175.800 -0.015 0.000 1.116 262 F CA -0.620 57.412 58.000 0.054 0.000 0.930 262 F CB 1.435 40.470 39.000 0.059 0.000 1.146 262 F HN 0.195 nan 8.300 nan 0.000 0.447 263 L N 6.760 127.466 121.223 -0.862 0.000 2.385 263 L HA 0.423 4.762 4.340 -0.000 0.000 0.273 263 L C -1.633 174.698 176.870 -0.898 0.000 0.990 263 L CA -0.735 53.649 54.840 -0.760 0.000 0.821 263 L CB 1.857 43.586 42.059 -0.551 0.000 1.279 263 L HN 0.582 nan 8.230 nan 0.000 0.412 264 Y N 4.583 124.508 120.300 -0.626 0.000 2.628 264 Y HA 0.506 5.055 4.550 -0.001 0.000 0.354 264 Y C -2.678 173.107 175.900 -0.192 0.000 1.061 264 Y CA -2.471 55.435 58.100 -0.323 0.000 1.251 264 Y CB 1.121 39.498 38.460 -0.139 0.000 1.098 264 Y HN 0.362 nan 8.280 nan 0.000 0.626 265 P HA 0.512 nan 4.420 nan 0.000 0.285 265 P C -0.709 176.645 177.300 0.091 0.000 1.285 265 P CA -0.604 62.490 63.100 -0.009 0.000 0.854 265 P CB 1.485 33.106 31.700 -0.131 0.000 1.180 266 A N 1.688 124.562 122.820 0.091 0.000 2.406 266 A HA 0.456 4.776 4.320 -0.000 0.000 0.243 266 A C 0.354 178.001 177.584 0.106 0.000 1.082 266 A CA 0.269 52.371 52.037 0.107 0.000 0.786 266 A CB -0.918 18.151 19.000 0.115 0.000 1.029 266 A HN 0.833 nan 8.150 nan 0.000 0.495 267 N N -0.791 117.972 118.700 0.105 0.000 2.972 267 N HA 0.296 5.036 4.740 -0.000 0.000 0.262 267 N C -0.019 175.539 175.510 0.079 0.000 1.478 267 N CA -0.750 52.359 53.050 0.099 0.000 0.841 267 N CB 0.853 39.416 38.487 0.127 0.000 1.512 267 N HN 0.375 nan 8.380 nan 0.000 0.548 268 K N -0.165 120.274 120.400 0.066 0.000 2.147 268 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 268 K C 0.895 177.520 176.600 0.043 0.000 1.049 268 K CA 1.234 57.550 56.287 0.048 0.000 0.936 268 K CB -0.120 32.402 32.500 0.037 0.000 0.722 268 K HN 0.475 nan 8.250 nan 0.000 0.446 269 K N -0.110 120.317 120.400 0.045 0.000 2.097 269 K HA -0.012 4.307 4.320 -0.000 0.000 0.205 269 K C 0.665 177.292 176.600 0.045 0.000 1.050 269 K CA 0.802 57.111 56.287 0.035 0.000 0.938 269 K CB 0.156 32.670 32.500 0.024 0.000 0.718 269 K HN -0.147 nan 8.250 nan 0.000 0.442 270 S N 1.604 117.343 115.700 0.064 0.000 2.130 270 S HA 0.179 4.649 4.470 -0.000 0.000 0.165 270 S C -2.037 172.604 174.600 0.068 0.000 1.677 270 S CA -1.088 57.153 58.200 0.068 0.000 1.227 270 S CB 1.338 64.595 63.200 0.095 0.000 1.115 270 S HN 0.056 nan 8.310 nan 0.000 0.452 271 P HA -0.080 nan 4.420 nan 0.000 0.221 271 P C 0.118 177.452 177.300 0.056 0.000 1.145 271 P CA 1.152 64.286 63.100 0.057 0.000 0.795 271 P CB -0.008 31.719 31.700 0.045 0.000 0.775 272 N N -0.972 117.754 118.700 0.044 0.000 2.291 272 N HA 0.329 5.069 4.740 -0.000 0.000 0.244 272 N C 0.670 176.193 175.510 0.021 0.000 1.216 272 N CA 0.258 53.327 53.050 0.031 0.000 0.879 272 N CB 0.910 39.407 38.487 0.017 0.000 1.167 272 N HN 0.071 nan 8.380 nan 0.000 0.515 273 G N 1.349 110.175 108.800 0.044 0.000 2.642 273 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.231 273 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.231 273 G C 0.157 175.049 174.900 -0.014 0.000 1.338 273 G CA -0.107 45.018 45.100 0.043 0.000 0.883 273 G HN 0.237 nan 8.290 nan 0.000 0.570 274 K N -0.950 119.351 120.400 -0.165 0.000 2.511 274 K HA 0.288 4.608 4.320 -0.000 0.000 0.206 274 K C 1.104 177.516 176.600 -0.312 0.000 1.333 274 K CA -0.196 55.947 56.287 -0.240 0.000 0.957 274 K CB 0.536 32.895 32.500 -0.235 0.000 1.172 274 K HN 0.398 nan 8.250 nan 0.000 0.547 275 L N 3.084 124.055 121.223 -0.421 0.000 2.439 275 L HA 0.169 4.509 4.340 -0.000 0.000 0.269 275 L C 0.329 177.096 176.870 -0.172 0.000 1.179 275 L CA -0.567 54.115 54.840 -0.264 0.000 0.828 275 L CB 0.245 42.181 42.059 -0.205 0.000 1.106 275 L HN -0.041 nan 8.230 nan 0.000 0.467 276 R N 2.241 122.632 120.500 -0.183 0.000 2.340 276 R HA 0.104 4.444 4.340 -0.000 0.000 0.300 276 R C 0.741 176.832 176.300 -0.349 0.000 1.069 276 R CA -0.543 55.373 56.100 -0.305 0.000 0.984 276 R CB 0.839 30.808 30.300 -0.551 0.000 1.003 276 R HN 0.523 nan 8.270 nan 0.000 0.459 277 L N 3.431 124.494 121.223 -0.267 0.000 2.056 277 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 277 L C 1.646 178.404 176.870 -0.187 0.000 1.078 277 L CA 1.701 56.437 54.840 -0.173 0.000 0.749 277 L CB -0.444 41.553 42.059 -0.104 0.000 0.901 277 L HN 0.559 nan 8.230 nan 0.000 0.433 278 L N -1.029 120.018 121.223 -0.294 0.000 2.017 278 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 278 L C 1.840 178.700 176.870 -0.016 0.000 1.073 278 L CA 2.088 56.849 54.840 -0.131 0.000 0.745 278 L CB -0.686 41.330 42.059 -0.071 0.000 0.894 278 L HN 0.628 nan 8.230 nan 0.000 0.432 279 Y N -5.016 115.314 120.300 0.050 0.000 2.527 279 Y HA 0.444 4.993 4.550 -0.001 0.000 0.247 279 Y C 1.551 177.489 175.900 0.063 0.000 1.138 279 Y CA -0.572 57.569 58.100 0.069 0.000 1.228 279 Y CB -0.453 38.040 38.460 0.055 0.000 1.252 279 Y HN 0.071 nan 8.280 nan 0.000 0.531 280 E N 0.020 120.195 120.200 -0.042 0.000 2.476 280 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 280 E C 1.488 178.088 176.600 0.000 0.000 0.966 280 E CA 0.880 57.290 56.400 0.017 0.000 1.114 280 E CB -0.211 29.488 29.700 -0.002 0.000 1.151 280 E HN 0.334 nan 8.360 nan 0.000 0.487 281 C N 1.378 120.657 119.300 -0.034 0.000 2.453 281 C HA -0.033 4.426 4.460 -0.000 0.000 0.277 281 C C 2.427 177.433 174.990 0.027 0.000 1.262 281 C CA 0.833 59.853 59.018 0.004 0.000 1.718 281 C CB -1.286 26.445 27.740 -0.015 0.000 2.031 281 C HN 0.447 nan 8.230 nan 0.000 0.480 282 N N 1.355 120.069 118.700 0.023 0.000 2.084 282 N HA -0.101 4.639 4.740 -0.000 0.000 0.190 282 N C -1.061 174.492 175.510 0.071 0.000 1.030 282 N CA 1.443 54.530 53.050 0.063 0.000 0.849 282 N CB -0.699 37.842 38.487 0.090 0.000 1.012 282 N HN 0.424 nan 8.380 nan 0.000 0.423 283 P HA -0.092 nan 4.420 nan 0.000 0.218 283 P C 1.010 178.351 177.300 0.068 0.000 1.149 283 P CA 1.091 64.192 63.100 0.003 0.000 0.817 283 P CB 0.137 31.808 31.700 -0.048 0.000 0.785 284 M N -0.835 118.803 119.600 0.063 0.000 2.156 284 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 284 M C 2.124 178.469 176.300 0.075 0.000 1.067 284 M CA 1.469 56.809 55.300 0.066 0.000 1.131 284 M CB -2.074 30.536 32.600 0.017 0.000 1.368 284 M HN -0.114 nan 8.290 nan 0.000 0.416 285 A N -0.855 122.012 122.820 0.079 0.000 1.902 285 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 285 A C 2.227 179.860 177.584 0.081 0.000 1.181 285 A CA 1.463 53.544 52.037 0.073 0.000 0.623 285 A CB -1.195 17.849 19.000 0.074 0.000 0.818 285 A HN 0.489 nan 8.150 nan 0.000 0.443 286 Y N 0.459 120.751 120.300 -0.012 0.000 2.097 286 Y HA -0.232 4.318 4.550 -0.001 0.000 0.282 286 Y C 2.473 178.355 175.900 -0.029 0.000 1.152 286 Y CA 2.204 60.288 58.100 -0.028 0.000 1.136 286 Y CB -0.293 38.129 38.460 -0.062 0.000 0.975 286 Y HN 0.085 nan 8.280 nan 0.000 0.498 287 V N 0.270 120.215 119.914 0.053 0.000 2.287 287 V HA -0.399 3.720 4.120 -0.000 0.000 0.248 287 V C 2.417 178.479 176.094 -0.055 0.000 1.053 287 V CA 2.144 64.433 62.300 -0.019 0.000 1.027 287 V CB -0.650 31.214 31.823 0.069 0.000 0.646 287 V HN 0.480 nan 8.190 nan 0.000 0.447 288 M N -0.755 118.838 119.600 -0.012 0.000 2.149 288 M HA -0.182 4.297 4.480 -0.000 0.000 0.261 288 M C 2.148 178.415 176.300 -0.055 0.000 1.064 288 M CA 1.678 56.968 55.300 -0.017 0.000 1.102 288 M CB -1.036 31.571 32.600 0.012 0.000 1.369 288 M HN 0.480 nan 8.290 nan 0.000 0.408 289 E N -0.384 119.759 120.200 -0.096 0.000 2.112 289 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 289 E C 1.918 178.427 176.600 -0.152 0.000 0.979 289 E CA 0.532 56.867 56.400 -0.109 0.000 0.814 289 E CB 0.158 29.794 29.700 -0.108 0.000 0.762 289 E HN 0.279 nan 8.360 nan 0.000 0.460 290 K N 0.426 120.677 120.400 -0.249 0.000 2.280 290 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 290 K C 1.691 178.215 176.600 -0.126 0.000 1.047 290 K CA 0.788 56.936 56.287 -0.231 0.000 0.942 290 K CB -0.126 32.172 32.500 -0.337 0.000 0.739 290 K HN 0.056 nan 8.250 nan 0.000 0.457 291 A N -0.045 122.715 122.820 -0.100 0.000 2.178 291 A HA 0.259 4.579 4.320 -0.000 0.000 0.211 291 A C 1.313 178.869 177.584 -0.046 0.000 1.157 291 A CA 0.986 52.985 52.037 -0.063 0.000 0.780 291 A CB -0.105 18.867 19.000 -0.047 0.000 0.828 291 A HN 0.334 nan 8.150 nan 0.000 0.476 292 G N -1.927 106.843 108.800 -0.049 0.000 2.132 292 G HA2 0.039 3.999 3.960 -0.000 0.000 0.228 292 G HA3 0.039 3.999 3.960 -0.000 0.000 0.228 292 G C 0.579 175.469 174.900 -0.016 0.000 1.000 292 G CA 0.332 45.413 45.100 -0.031 0.000 0.693 292 G HN 1.308 nan 8.290 nan 0.000 0.515 293 G N -1.269 107.520 108.800 -0.018 0.000 2.613 293 G HA2 0.798 4.757 3.960 -0.000 0.000 0.303 293 G HA3 0.798 4.757 3.960 -0.000 0.000 0.303 293 G C -0.050 174.850 174.900 -0.001 0.000 1.312 293 G CA -0.932 44.168 45.100 -0.001 0.000 1.036 293 G HN 0.342 nan 8.290 nan 0.000 0.513 294 M N -0.455 119.152 119.600 0.012 0.000 2.724 294 M HA 0.652 5.132 4.480 -0.000 0.000 0.310 294 M C -0.591 175.716 176.300 0.012 0.000 1.217 294 M CA -0.870 54.436 55.300 0.009 0.000 0.894 294 M CB 2.690 35.298 32.600 0.014 0.000 1.719 294 M HN 0.627 nan 8.290 nan 0.000 0.479 295 A N 1.225 124.049 122.820 0.008 0.000 2.466 295 A HA 0.661 4.981 4.320 -0.000 0.000 0.284 295 A C -0.963 176.618 177.584 -0.005 0.000 1.049 295 A CA -0.527 51.516 52.037 0.009 0.000 0.760 295 A CB 1.616 20.631 19.000 0.026 0.000 1.274 295 A HN 0.728 nan 8.150 nan 0.000 0.412 296 T N 0.127 114.664 114.554 -0.028 0.000 2.903 296 T HA 0.588 4.937 4.350 -0.000 0.000 0.299 296 T C 1.003 175.659 174.700 -0.074 0.000 1.093 296 T CA 0.506 62.577 62.100 -0.049 0.000 1.002 296 T CB 1.576 70.409 68.868 -0.059 0.000 1.127 296 T HN 1.351 nan 8.240 nan 0.000 0.488 297 T N -0.051 114.456 114.554 -0.079 0.000 3.107 297 T HA 0.434 4.784 4.350 -0.000 0.000 0.249 297 T C 1.618 176.222 174.700 -0.159 0.000 1.096 297 T CA 1.092 63.144 62.100 -0.079 0.000 1.012 297 T CB -0.280 68.565 68.868 -0.038 0.000 0.977 297 T HN 1.511 nan 8.240 nan 0.000 0.527 298 G N 1.909 110.528 108.800 -0.302 0.000 2.527 298 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.218 298 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.218 298 G C 0.993 175.488 174.900 -0.675 0.000 1.177 298 G CA 0.354 44.913 45.100 -0.901 0.000 0.695 298 G HN 0.504 nan 8.290 nan 0.000 0.517 299 K N 1.452 121.723 120.400 -0.216 0.000 2.262 299 K HA 0.253 4.572 4.320 -0.000 0.000 0.200 299 K C 0.856 177.443 176.600 -0.022 0.000 1.049 299 K CA 1.338 57.616 56.287 -0.015 0.000 0.979 299 K CB 0.133 32.672 32.500 0.065 0.000 0.773 299 K HN 0.796 nan 8.250 nan 0.000 0.474 300 E N -1.451 118.720 120.200 -0.047 0.000 2.422 300 E HA 0.378 4.727 4.350 -0.000 0.000 0.280 300 E C -1.648 174.936 176.600 -0.026 0.000 1.091 300 E CA -1.034 55.352 56.400 -0.022 0.000 0.849 300 E CB 0.660 30.359 29.700 -0.001 0.000 1.353 300 E HN -0.060 nan 8.360 nan 0.000 0.449 301 A N 1.306 124.121 122.820 -0.009 0.000 2.546 301 A HA 0.196 4.516 4.320 -0.000 0.000 0.243 301 A C 1.257 178.845 177.584 0.007 0.000 1.063 301 A CA -0.019 52.018 52.037 -0.000 0.000 0.757 301 A CB 0.294 19.301 19.000 0.011 0.000 0.991 301 A HN 0.541 nan 8.150 nan 0.000 0.503 302 V N 3.467 123.386 119.914 0.009 0.000 2.317 302 V HA -0.300 3.819 4.120 -0.000 0.000 0.251 302 V C 2.367 178.482 176.094 0.035 0.000 1.065 302 V CA 2.443 64.753 62.300 0.017 0.000 1.049 302 V CB -0.822 31.015 31.823 0.022 0.000 0.651 302 V HN 0.840 nan 8.190 nan 0.000 0.450 303 L N -0.263 120.992 121.223 0.053 0.000 2.362 303 L HA -0.127 4.212 4.340 -0.000 0.000 0.219 303 L C 1.690 178.601 176.870 0.069 0.000 1.134 303 L CA 1.069 55.957 54.840 0.080 0.000 0.807 303 L CB -0.513 41.608 42.059 0.103 0.000 0.927 303 L HN 0.411 nan 8.230 nan 0.000 0.447 304 D N -0.721 119.706 120.400 0.045 0.000 2.349 304 D HA 0.064 4.704 4.640 -0.000 0.000 0.214 304 D C 0.586 176.901 176.300 0.026 0.000 1.063 304 D CA 0.216 54.238 54.000 0.037 0.000 0.847 304 D CB 0.508 41.325 40.800 0.028 0.000 0.933 304 D HN 0.021 nan 8.370 nan 0.000 0.513 305 V N 3.039 122.966 119.914 0.021 0.000 2.521 305 V HA -0.004 4.115 4.120 -0.000 0.000 0.286 305 V C 0.795 176.892 176.094 0.005 0.000 1.034 305 V CA -0.175 62.131 62.300 0.010 0.000 1.045 305 V CB 1.009 32.834 31.823 0.003 0.000 0.974 305 V HN 0.037 nan 8.190 nan 0.000 0.480 306 I N 7.218 127.787 120.570 -0.002 0.000 2.337 306 I HA 0.298 4.467 4.170 -0.000 0.000 0.291 306 I C -2.073 174.030 176.117 -0.023 0.000 1.046 306 I CA -1.792 59.500 61.300 -0.014 0.000 1.324 306 I CB 0.802 38.794 38.000 -0.012 0.000 1.409 306 I HN 0.418 nan 8.210 nan 0.000 0.494 307 P HA 0.232 nan 4.420 nan 0.000 0.274 307 P C 0.612 177.888 177.300 -0.040 0.000 1.231 307 P CA -0.123 62.950 63.100 -0.045 0.000 0.790 307 P CB 0.761 32.421 31.700 -0.067 0.000 0.951 308 T N -3.825 110.711 114.554 -0.031 0.000 3.016 308 T HA 0.217 4.567 4.350 -0.000 0.000 0.271 308 T C -0.210 174.480 174.700 -0.017 0.000 0.968 308 T CA -0.030 62.057 62.100 -0.021 0.000 0.891 308 T CB -0.064 68.798 68.868 -0.010 0.000 1.149 308 T HN 0.359 nan 8.240 nan 0.000 0.524 309 D N 0.931 121.317 120.400 -0.023 0.000 2.936 309 D HA 0.329 4.969 4.640 -0.000 0.000 0.238 309 D C 1.117 177.386 176.300 -0.052 0.000 1.248 309 D CA -0.931 53.060 54.000 -0.015 0.000 0.903 309 D CB 1.537 42.344 40.800 0.013 0.000 1.544 309 D HN 0.233 nan 8.370 nan 0.000 0.543 310 I N 1.067 121.580 120.570 -0.096 0.000 2.423 310 I HA -0.113 4.056 4.170 -0.000 0.000 0.254 310 I C 0.746 176.693 176.117 -0.284 0.000 1.151 310 I CA 1.202 62.380 61.300 -0.203 0.000 1.421 310 I CB -0.141 37.702 38.000 -0.262 0.000 1.079 310 I HN 0.309 nan 8.210 nan 0.000 0.431 311 H N 2.126 121.212 119.070 0.028 0.000 2.505 311 H HA 0.233 4.788 4.556 -0.001 0.000 0.289 311 H C 0.350 175.657 175.328 -0.036 0.000 1.052 311 H CA -0.233 55.830 56.048 0.025 0.000 1.156 311 H CB -0.203 29.584 29.762 0.043 0.000 1.507 311 H HN 0.639 nan 8.280 nan 0.000 0.548 312 Q N 1.315 121.122 119.800 0.011 0.000 2.421 312 Q HA 0.175 4.515 4.340 -0.000 0.000 0.255 312 Q C -0.491 175.479 176.000 -0.049 0.000 1.013 312 Q CA -0.201 55.596 55.803 -0.010 0.000 0.895 312 Q CB 1.113 29.838 28.738 -0.021 0.000 1.271 312 Q HN 0.204 nan 8.270 nan 0.000 0.460 313 R N 0.887 121.365 120.500 -0.036 0.000 2.486 313 R HA 0.737 5.077 4.340 -0.000 0.000 0.286 313 R C -1.000 175.271 176.300 -0.049 0.000 0.999 313 R CA -0.397 55.669 56.100 -0.056 0.000 0.993 313 R CB 1.783 32.059 30.300 -0.041 0.000 1.084 313 R HN 0.751 nan 8.270 nan 0.000 0.487 314 A N 3.140 125.922 122.820 -0.062 0.000 2.401 314 A HA 0.693 5.013 4.320 -0.000 0.000 0.310 314 A C -2.604 174.961 177.584 -0.033 0.000 1.075 314 A CA -2.021 49.992 52.037 -0.039 0.000 0.746 314 A CB 1.490 20.468 19.000 -0.038 0.000 1.277 314 A HN 0.415 nan 8.150 nan 0.000 0.425 315 P HA 0.461 nan 4.420 nan 0.000 0.282 315 P C -0.912 176.379 177.300 -0.015 0.000 1.249 315 P CA -0.373 62.727 63.100 0.001 0.000 0.806 315 P CB 1.468 33.179 31.700 0.018 0.000 0.984 316 V N 4.031 123.937 119.914 -0.014 0.000 2.623 316 V HA 0.542 4.662 4.120 -0.000 0.000 0.304 316 V C -1.374 174.659 176.094 -0.101 0.000 1.054 316 V CA -0.673 61.618 62.300 -0.014 0.000 0.882 316 V CB 1.400 33.268 31.823 0.075 0.000 1.002 316 V HN 0.249 nan 8.190 nan 0.000 0.424 317 I N 7.999 128.478 120.570 -0.152 0.000 2.447 317 I HA 0.741 4.911 4.170 -0.000 0.000 0.287 317 I C -0.710 175.344 176.117 -0.105 0.000 1.023 317 I CA -0.300 60.838 61.300 -0.269 0.000 1.083 317 I CB 1.749 39.386 38.000 -0.605 0.000 1.245 317 I HN 0.651 nan 8.210 nan 0.000 0.434 318 L N 4.078 125.297 121.223 -0.007 0.000 2.568 318 L HA 1.157 5.496 4.340 -0.000 0.000 0.257 318 L C -0.062 176.863 176.870 0.091 0.000 1.024 318 L CA -0.312 54.564 54.840 0.060 0.000 0.854 318 L CB 1.581 43.704 42.059 0.106 0.000 1.460 318 L HN 0.839 nan 8.230 nan 0.000 0.409 319 G N -0.445 108.398 108.800 0.071 0.000 2.255 319 G HA2 0.113 4.073 3.960 -0.000 0.000 0.216 319 G HA3 0.113 4.073 3.960 -0.000 0.000 0.216 319 G C -0.940 173.999 174.900 0.065 0.000 1.307 319 G CA -0.409 44.737 45.100 0.077 0.000 1.162 319 G HN 0.908 nan 8.290 nan 0.000 0.494 320 S N 3.183 118.932 115.700 0.082 0.000 2.558 320 S HA 0.300 4.769 4.470 -0.000 0.000 0.293 320 S C -0.649 173.996 174.600 0.075 0.000 1.292 320 S CA 0.283 58.529 58.200 0.076 0.000 1.063 320 S CB 1.473 64.731 63.200 0.095 0.000 0.831 320 S HN 0.550 nan 8.310 nan 0.000 0.499 321 P HA -0.129 nan 4.420 nan 0.000 0.215 321 P C 0.687 178.027 177.300 0.067 0.000 1.157 321 P CA 1.155 64.284 63.100 0.050 0.000 0.868 321 P CB 0.047 31.767 31.700 0.034 0.000 0.788 322 D N -0.129 120.319 120.400 0.080 0.000 2.149 322 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 322 D C 1.685 178.063 176.300 0.131 0.000 0.990 322 D CA 1.094 55.152 54.000 0.097 0.000 0.839 322 D CB -0.672 40.190 40.800 0.103 0.000 0.948 322 D HN 0.234 nan 8.370 nan 0.000 0.460 323 D N -0.117 120.380 120.400 0.162 0.000 2.103 323 D HA -0.060 4.579 4.640 -0.000 0.000 0.199 323 D C 2.350 178.728 176.300 0.129 0.000 0.978 323 D CA 0.424 54.555 54.000 0.217 0.000 0.829 323 D CB -0.096 40.880 40.800 0.293 0.000 0.981 323 D HN 0.084 nan 8.370 nan 0.000 0.464 324 V N 1.795 121.758 119.914 0.082 0.000 2.287 324 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 324 V C 2.766 178.896 176.094 0.059 0.000 1.053 324 V CA 1.199 63.524 62.300 0.042 0.000 1.027 324 V CB -0.638 31.202 31.823 0.027 0.000 0.646 324 V HN 0.165 nan 8.190 nan 0.000 0.447 325 L N -0.107 121.149 121.223 0.055 0.000 2.043 325 L HA -0.263 4.076 4.340 -0.000 0.000 0.212 325 L C 2.655 179.550 176.870 0.041 0.000 1.075 325 L CA 2.256 57.122 54.840 0.043 0.000 0.752 325 L CB -0.606 41.479 42.059 0.044 0.000 0.891 325 L HN 0.456 nan 8.230 nan 0.000 0.432 326 E N -0.062 120.182 120.200 0.074 0.000 2.077 326 E HA -0.271 4.078 4.350 -0.000 0.000 0.193 326 E C 2.157 178.772 176.600 0.026 0.000 0.989 326 E CA 1.163 57.623 56.400 0.099 0.000 0.800 326 E CB -0.120 29.703 29.700 0.204 0.000 0.746 326 E HN 0.368 nan 8.360 nan 0.000 0.452 327 F N 1.365 121.130 119.950 -0.309 0.000 2.095 327 F HA -0.215 4.311 4.527 -0.000 0.000 0.298 327 F C 1.892 177.576 175.800 -0.193 0.000 1.104 327 F CA 1.524 59.176 58.000 -0.579 0.000 1.232 327 F CB -0.322 38.223 39.000 -0.759 0.000 0.987 327 F HN 0.009 nan 8.300 nan 0.000 0.475 328 L N 0.337 121.454 121.223 -0.177 0.000 2.042 328 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 328 L C 2.601 179.406 176.870 -0.107 0.000 1.076 328 L CA 1.969 56.711 54.840 -0.163 0.000 0.749 328 L CB -0.816 41.220 42.059 -0.039 0.000 0.893 328 L HN 0.171 nan 8.230 nan 0.000 0.432 329 K N 0.144 120.503 120.400 -0.068 0.000 2.034 329 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 329 K C 1.889 178.461 176.600 -0.048 0.000 1.051 329 K CA 2.175 58.442 56.287 -0.033 0.000 0.931 329 K CB -0.163 32.337 32.500 0.000 0.000 0.715 329 K HN 0.102 nan 8.250 nan 0.000 0.446 330 V N 0.385 120.244 119.914 -0.091 0.000 2.427 330 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 330 V C 2.110 178.136 176.094 -0.115 0.000 1.051 330 V CA 1.844 64.106 62.300 -0.063 0.000 1.048 330 V CB -0.733 31.059 31.823 -0.052 0.000 0.666 330 V HN 0.397 nan 8.190 nan 0.000 0.456 331 Y N 1.034 121.043 120.300 -0.485 0.000 2.165 331 Y HA -0.243 4.306 4.550 -0.000 0.000 0.286 331 Y C 2.659 178.461 175.900 -0.163 0.000 1.155 331 Y CA 2.294 60.117 58.100 -0.461 0.000 1.164 331 Y CB -0.037 38.034 38.460 -0.648 0.000 0.978 331 Y HN 0.273 nan 8.280 nan 0.000 0.513 332 E N 0.205 120.400 120.200 -0.008 0.000 2.107 332 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 332 E C 2.225 178.781 176.600 -0.073 0.000 0.982 332 E CA 0.823 57.211 56.400 -0.019 0.000 0.809 332 E CB -0.145 29.573 29.700 0.030 0.000 0.756 332 E HN 0.419 nan 8.360 nan 0.000 0.459 333 K N -0.045 120.321 120.400 -0.056 0.000 2.173 333 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 333 K C 1.312 177.782 176.600 -0.216 0.000 1.046 333 K CA 1.749 57.976 56.287 -0.100 0.000 0.929 333 K CB -0.107 32.359 32.500 -0.057 0.000 0.720 333 K HN 0.217 nan 8.250 nan 0.000 0.453 334 H N -0.886 118.068 119.070 -0.194 0.000 2.575 334 H HA 0.222 4.777 4.556 -0.000 0.000 0.267 334 H C 0.127 175.304 175.328 -0.251 0.000 0.966 334 H CA -0.077 55.844 56.048 -0.211 0.000 1.165 334 H CB 0.665 30.286 29.762 -0.235 0.000 1.433 334 H HN -0.044 nan 8.280 nan 0.000 0.544 335 S N 0.488 116.070 115.700 -0.197 0.000 2.564 335 S HA 0.629 5.098 4.470 -0.000 0.000 0.278 335 S C 0.084 174.623 174.600 -0.102 0.000 1.333 335 S CA 0.196 58.285 58.200 -0.184 0.000 1.048 335 S CB 0.653 63.760 63.200 -0.156 0.000 0.900 335 S HN 0.561 nan 8.310 nan 0.000 0.505 336 A N 0.000 122.775 122.820 -0.074 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486