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 2fie_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX 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 0.000 176.318 176.300 0.030 0.000 2.045 9 D CA 0.000 54.015 54.000 0.025 0.000 0.868 9 D CB 0.000 40.818 40.800 0.030 0.000 0.688 10 V N 0.779 120.716 119.914 0.039 0.000 2.735 10 V HA 0.814 4.937 4.120 0.005 0.000 0.310 10 V C -1.272 174.864 176.094 0.071 0.000 1.061 10 V CA -0.214 62.114 62.300 0.047 0.000 0.913 10 V CB 1.774 33.621 31.823 0.041 0.000 1.005 10 V HN 0.600 nan 8.190 nan 0.000 0.428 11 N N 1.978 120.734 118.700 0.095 0.000 2.242 11 N HA 0.739 5.482 4.740 0.005 0.000 0.292 11 N C -0.764 174.867 175.510 0.201 0.000 1.125 11 N CA -0.103 53.037 53.050 0.149 0.000 0.783 11 N CB 2.554 41.156 38.487 0.191 0.000 1.558 11 N HN 0.898 nan 8.380 nan 0.000 0.472 12 T N -0.464 114.224 114.554 0.223 0.000 2.950 12 T HA 0.312 4.665 4.350 0.005 0.000 0.288 12 T C 1.054 175.925 174.700 0.286 0.000 1.035 12 T CA -0.698 61.551 62.100 0.248 0.000 1.028 12 T CB 1.082 70.041 68.868 0.152 0.000 1.109 12 T HN 0.334 nan 8.240 nan 0.000 0.514 13 L N 1.388 122.698 121.223 0.145 0.000 2.046 13 L HA 0.021 4.365 4.340 0.005 0.000 0.208 13 L C 2.492 179.310 176.870 -0.087 0.000 1.077 13 L CA 2.229 56.859 54.840 -0.350 0.000 0.747 13 L CB -1.465 40.229 42.059 -0.609 0.000 0.896 13 L HN 0.947 nan 8.230 nan 0.000 0.432 14 T N -0.699 113.859 114.554 0.008 0.000 2.821 14 T HA -0.189 4.164 4.350 0.005 0.000 0.267 14 T C 1.964 176.697 174.700 0.055 0.000 1.046 14 T CA 1.566 63.677 62.100 0.018 0.000 1.139 14 T CB -0.246 68.635 68.868 0.021 0.000 0.871 14 T HN 0.344 nan 8.240 nan 0.000 0.454 15 R N 0.223 120.781 120.500 0.097 0.000 2.066 15 R HA -0.025 4.318 4.340 0.005 0.000 0.232 15 R C 2.092 178.466 176.300 0.122 0.000 1.131 15 R CA 1.190 57.349 56.100 0.098 0.000 0.955 15 R CB -0.651 29.717 30.300 0.114 0.000 0.851 15 R HN 0.371 nan 8.270 nan 0.000 0.432 16 F N 0.509 120.495 119.950 0.060 0.000 2.025 16 F HA -0.291 4.240 4.527 0.006 0.000 0.297 16 F C 1.991 177.807 175.800 0.026 0.000 1.132 16 F CA 2.165 60.216 58.000 0.084 0.000 1.191 16 F CB -0.691 38.428 39.000 0.199 0.000 0.963 16 F HN -0.142 nan 8.300 nan 0.000 0.481 17 V N 0.973 121.008 119.914 0.203 0.000 2.282 17 V HA -0.411 3.712 4.120 0.005 0.000 0.249 17 V C 2.449 178.519 176.094 -0.040 0.000 1.057 17 V CA 2.483 64.817 62.300 0.057 0.000 1.032 17 V CB -0.692 31.153 31.823 0.035 0.000 0.645 17 V HN 0.471 nan 8.190 nan 0.000 0.447 18 M N -0.916 118.670 119.600 -0.022 0.000 2.213 18 M HA -0.195 4.288 4.480 0.005 0.000 0.263 18 M C 2.156 178.420 176.300 -0.060 0.000 1.062 18 M CA 1.748 57.029 55.300 -0.033 0.000 1.105 18 M CB -0.462 32.129 32.600 -0.014 0.000 1.385 18 M HN 0.417 nan 8.290 nan 0.000 0.417 19 E N -0.230 119.913 120.200 -0.095 0.000 2.152 19 E HA -0.139 4.215 4.350 0.005 0.000 0.192 19 E C 1.964 178.464 176.600 -0.167 0.000 0.983 19 E CA 0.612 56.938 56.400 -0.124 0.000 0.818 19 E CB 0.082 29.696 29.700 -0.144 0.000 0.758 19 E HN 0.404 nan 8.360 nan 0.000 0.467 20 E N 0.221 120.280 120.200 -0.235 0.000 2.072 20 E HA -0.089 4.264 4.350 0.005 0.000 0.190 20 E C 2.190 178.732 176.600 -0.097 0.000 0.982 20 E CA 0.968 57.245 56.400 -0.205 0.000 0.803 20 E CB -0.439 29.117 29.700 -0.241 0.000 0.755 20 E HN 0.315 nan 8.360 nan 0.000 0.453 21 G N 1.215 109.971 108.800 -0.072 0.000 2.422 21 G HA2 -0.262 3.701 3.960 0.005 0.000 0.218 21 G HA3 -0.262 3.701 3.960 0.005 0.000 0.218 21 G C 1.724 176.607 174.900 -0.028 0.000 1.146 21 G CA 0.458 45.537 45.100 -0.035 0.000 0.769 21 G HN 0.167 nan 8.290 nan 0.000 0.547 22 R N 0.319 120.796 120.500 -0.039 0.000 2.066 22 R HA 0.035 4.378 4.340 0.005 0.000 0.232 22 R C 2.614 178.897 176.300 -0.028 0.000 1.131 22 R CA 1.165 57.248 56.100 -0.029 0.000 0.955 22 R CB -0.249 30.032 30.300 -0.031 0.000 0.851 22 R HN 0.284 nan 8.270 nan 0.000 0.432 23 K N 0.710 121.085 120.400 -0.041 0.000 1.988 23 K HA -0.185 4.138 4.320 0.005 0.000 0.221 23 K C 2.202 178.790 176.600 -0.020 0.000 1.053 23 K CA 1.818 58.084 56.287 -0.035 0.000 0.959 23 K CB -0.394 32.076 32.500 -0.051 0.000 0.728 23 K HN 0.144 nan 8.250 nan 0.000 0.447 24 A N 0.908 123.718 122.820 -0.017 0.000 1.986 24 A HA -0.174 4.149 4.320 0.005 0.000 0.220 24 A C 0.575 178.163 177.584 0.006 0.000 1.171 24 A CA 1.584 53.620 52.037 -0.000 0.000 0.640 24 A CB -0.437 18.568 19.000 0.008 0.000 0.811 24 A HN 0.472 nan 8.150 nan 0.000 0.451 25 R N -1.787 118.714 120.500 0.002 0.000 3.322 25 R HA -0.144 4.199 4.340 0.005 0.000 0.266 25 R C 0.693 177.003 176.300 0.016 0.000 1.072 25 R CA 0.078 56.182 56.100 0.006 0.000 0.715 25 R CB -2.350 27.953 30.300 0.004 0.000 1.199 25 R HN 0.715 nan 8.270 nan 0.000 0.421 26 G N -0.356 108.459 108.800 0.025 0.000 2.504 26 G HA2 0.204 4.167 3.960 0.005 0.000 0.257 26 G HA3 0.204 4.167 3.960 0.005 0.000 0.257 26 G C 1.146 176.069 174.900 0.039 0.000 1.451 26 G CA 0.180 45.305 45.100 0.041 0.000 1.059 26 G HN 0.283 nan 8.290 nan 0.000 0.550 27 T N -3.765 110.822 114.554 0.055 0.000 3.113 27 T HA 0.336 4.689 4.350 0.005 0.000 0.256 27 T C 1.819 176.548 174.700 0.048 0.000 1.131 27 T CA 1.067 63.194 62.100 0.046 0.000 1.074 27 T CB 0.147 69.044 68.868 0.049 0.000 0.944 27 T HN 2.081 nan 8.240 nan 0.000 0.516 28 G N 1.289 110.122 108.800 0.055 0.000 2.258 28 G HA2 -0.319 3.645 3.960 0.005 0.000 0.233 28 G HA3 -0.319 3.645 3.960 0.005 0.000 0.233 28 G C 0.784 175.718 174.900 0.057 0.000 1.006 28 G CA 0.389 45.513 45.100 0.040 0.000 0.620 28 G HN 0.529 nan 8.290 nan 0.000 0.511 29 E N -0.184 120.080 120.200 0.107 0.000 2.049 29 E HA -0.156 4.197 4.350 0.005 0.000 0.198 29 E C 2.439 179.097 176.600 0.096 0.000 1.007 29 E CA 1.545 58.035 56.400 0.150 0.000 0.809 29 E CB -0.176 29.681 29.700 0.262 0.000 0.749 29 E HN 0.492 nan 8.360 nan 0.000 0.450 30 L N 1.025 122.296 121.223 0.081 0.000 2.127 30 L HA -0.179 4.164 4.340 0.005 0.000 0.211 30 L C 2.114 178.912 176.870 -0.121 0.000 1.089 30 L CA 1.896 56.636 54.840 -0.167 0.000 0.757 30 L CB -0.606 41.348 42.059 -0.175 0.000 0.899 30 L HN 0.061 nan 8.230 nan 0.000 0.434 31 T N -1.096 113.429 114.554 -0.048 0.000 2.821 31 T HA -0.168 4.185 4.350 0.005 0.000 0.267 31 T C 1.822 176.489 174.700 -0.055 0.000 1.046 31 T CA 1.562 63.633 62.100 -0.048 0.000 1.139 31 T CB -0.095 68.758 68.868 -0.024 0.000 0.871 31 T HN 0.483 nan 8.240 nan 0.000 0.454 32 Q N -0.056 119.724 119.800 -0.034 0.000 2.187 32 Q HA 0.075 4.418 4.340 0.005 0.000 0.199 32 Q C 2.288 178.253 176.000 -0.058 0.000 0.957 32 Q CA 0.450 56.236 55.803 -0.029 0.000 0.857 32 Q CB -0.160 28.585 28.738 0.011 0.000 0.929 32 Q HN 0.291 nan 8.270 nan 0.000 0.453 33 L N 1.022 122.197 121.223 -0.080 0.000 1.989 33 L HA -0.203 4.140 4.340 0.005 0.000 0.211 33 L C 2.021 178.771 176.870 -0.201 0.000 1.071 33 L CA 1.758 56.517 54.840 -0.136 0.000 0.749 33 L CB -0.955 40.982 42.059 -0.203 0.000 0.890 33 L HN 0.314 nan 8.230 nan 0.000 0.431 34 L N -0.018 121.080 121.223 -0.209 0.000 2.012 34 L HA -0.273 4.070 4.340 0.005 0.000 0.210 34 L C 2.502 179.246 176.870 -0.210 0.000 1.073 34 L CA 1.842 56.535 54.840 -0.245 0.000 0.748 34 L CB -0.749 41.196 42.059 -0.190 0.000 0.891 34 L HN 0.483 nan 8.230 nan 0.000 0.431 35 N N -0.450 118.169 118.700 -0.136 0.000 2.244 35 N HA -0.145 4.598 4.740 0.005 0.000 0.183 35 N C 1.800 177.255 175.510 -0.092 0.000 1.016 35 N CA 1.375 54.367 53.050 -0.096 0.000 0.866 35 N CB 0.210 38.662 38.487 -0.059 0.000 0.980 35 N HN 0.221 nan 8.380 nan 0.000 0.430 36 S N 0.971 116.608 115.700 -0.105 0.000 2.368 36 S HA -0.077 4.396 4.470 0.005 0.000 0.224 36 S C 1.853 176.369 174.600 -0.141 0.000 1.029 36 S CA 0.420 58.561 58.200 -0.098 0.000 0.988 36 S CB -0.207 62.941 63.200 -0.086 0.000 0.838 36 S HN 0.261 nan 8.310 nan 0.000 0.462 37 L N 1.361 122.453 121.223 -0.218 0.000 2.056 37 L HA -0.060 4.283 4.340 0.005 0.000 0.207 37 L C 2.544 179.293 176.870 -0.201 0.000 1.078 37 L CA 1.529 56.190 54.840 -0.299 0.000 0.749 37 L CB -0.938 40.809 42.059 -0.520 0.000 0.901 37 L HN 0.501 nan 8.230 nan 0.000 0.433 38 C N -1.030 118.174 119.300 -0.161 0.000 2.413 38 C HA -0.219 4.244 4.460 0.005 0.000 0.276 38 C C 2.738 177.777 174.990 0.082 0.000 1.236 38 C CA 1.815 60.823 59.018 -0.016 0.000 1.735 38 C CB -1.115 26.624 27.740 -0.001 0.000 2.031 38 C HN 0.649 nan 8.230 nan 0.000 0.474 39 T N 0.806 115.364 114.554 0.006 0.000 2.720 39 T HA -0.092 4.261 4.350 0.005 0.000 0.268 39 T C 2.104 176.798 174.700 -0.009 0.000 1.037 39 T CA 1.860 63.959 62.100 -0.002 0.000 1.144 39 T CB -0.573 68.278 68.868 -0.027 0.000 0.864 39 T HN 0.758 nan 8.240 nan 0.000 0.444 40 A N 0.965 123.762 122.820 -0.039 0.000 1.877 40 A HA -0.074 4.249 4.320 0.005 0.000 0.216 40 A C 2.572 180.160 177.584 0.007 0.000 1.186 40 A CA 1.568 53.576 52.037 -0.048 0.000 0.620 40 A CB -1.068 17.866 19.000 -0.110 0.000 0.822 40 A HN 0.361 nan 8.150 nan 0.000 0.443 41 V N 0.381 120.336 119.914 0.068 0.000 2.332 41 V HA -0.313 3.810 4.120 0.005 0.000 0.248 41 V C 2.427 178.642 176.094 0.202 0.000 1.055 41 V CA 2.406 64.830 62.300 0.207 0.000 1.038 41 V CB -0.766 31.226 31.823 0.282 0.000 0.651 41 V HN 0.548 nan 8.190 nan 0.000 0.450 42 K N 0.202 120.686 120.400 0.139 0.000 2.097 42 K HA -0.104 4.219 4.320 0.005 0.000 0.206 42 K C 2.322 178.904 176.600 -0.031 0.000 1.049 42 K CA 1.430 57.727 56.287 0.018 0.000 0.933 42 K CB -0.372 32.085 32.500 -0.072 0.000 0.717 42 K HN 0.497 nan 8.250 nan 0.000 0.442 43 A N 1.607 124.408 122.820 -0.032 0.000 1.873 43 A HA -0.119 4.205 4.320 0.005 0.000 0.215 43 A C 2.141 179.671 177.584 -0.090 0.000 1.186 43 A CA 1.110 53.114 52.037 -0.056 0.000 0.616 43 A CB -0.539 18.432 19.000 -0.048 0.000 0.823 43 A HN 0.134 nan 8.150 nan 0.000 0.442 44 I N -0.583 119.925 120.570 -0.104 0.000 2.127 44 I HA -0.270 3.903 4.170 0.005 0.000 0.241 44 I C 2.849 178.744 176.117 -0.370 0.000 1.075 44 I CA 1.662 62.838 61.300 -0.207 0.000 1.334 44 I CB -0.320 37.565 38.000 -0.192 0.000 1.040 44 I HN 0.409 nan 8.210 nan 0.000 0.405 45 S N -0.219 115.241 115.700 -0.400 0.000 2.392 45 S HA -0.281 4.193 4.470 0.005 0.000 0.232 45 S C 2.247 176.731 174.600 -0.193 0.000 1.041 45 S CA 2.211 60.186 58.200 -0.374 0.000 1.026 45 S CB -0.353 62.844 63.200 -0.004 0.000 0.845 45 S HN 0.477 nan 8.310 nan 0.000 0.465 46 S N 0.273 115.895 115.700 -0.131 0.000 2.355 46 S HA 0.028 4.502 4.470 0.005 0.000 0.222 46 S C 2.086 176.636 174.600 -0.084 0.000 1.031 46 S CA 1.351 59.500 58.200 -0.086 0.000 0.993 46 S CB -0.698 62.462 63.200 -0.067 0.000 0.859 46 S HN 0.705 nan 8.310 nan 0.000 0.453 47 A N 0.631 123.389 122.820 -0.103 0.000 1.930 47 A HA 0.028 4.351 4.320 0.005 0.000 0.217 47 A C 2.272 179.804 177.584 -0.087 0.000 1.175 47 A CA 1.560 53.549 52.037 -0.079 0.000 0.627 47 A CB -0.856 18.098 19.000 -0.077 0.000 0.815 47 A HN 0.439 nan 8.150 nan 0.000 0.443 48 V N -0.242 119.580 119.914 -0.153 0.000 2.407 48 V HA -0.179 3.944 4.120 0.005 0.000 0.248 48 V C 2.219 178.274 176.094 -0.065 0.000 1.055 48 V CA 1.997 64.218 62.300 -0.132 0.000 1.049 48 V CB -0.757 30.918 31.823 -0.247 0.000 0.662 48 V HN 0.434 nan 8.190 nan 0.000 0.455 49 R N -0.127 120.336 120.500 -0.061 0.000 2.346 49 R HA 0.139 4.482 4.340 0.005 0.000 0.225 49 R C 0.302 176.591 176.300 -0.018 0.000 0.987 49 R CA -0.099 55.987 56.100 -0.024 0.000 1.106 49 R CB -0.530 29.760 30.300 -0.017 0.000 1.090 49 R HN 0.223 nan 8.270 nan 0.000 0.502 50 K N -0.928 119.462 120.400 -0.018 0.000 3.372 50 K HA -0.229 4.094 4.320 0.005 0.000 0.272 50 K C 0.717 177.321 176.600 0.006 0.000 1.037 50 K CA 0.670 56.957 56.287 0.000 0.000 0.777 50 K CB -2.051 30.451 32.500 0.004 0.000 1.347 50 K HN 0.295 nan 8.250 nan 0.000 0.460 51 A N 0.095 122.914 122.820 -0.002 0.000 1.877 51 A HA -0.138 4.185 4.320 0.005 0.000 0.218 51 A C 1.654 179.259 177.584 0.035 0.000 1.301 51 A CA 2.058 54.098 52.037 0.005 0.000 0.699 51 A CB -0.581 18.414 19.000 -0.008 0.000 0.844 51 A HN 0.852 nan 8.150 nan 0.000 0.464 52 G N -1.499 107.337 108.800 0.059 0.000 4.291 52 G HA2 0.423 4.386 3.960 0.005 0.000 0.304 52 G HA3 0.423 4.386 3.960 0.005 0.000 0.304 52 G C 0.746 175.740 174.900 0.156 0.000 1.264 52 G CA 0.314 45.492 45.100 0.130 0.000 1.039 52 G HN 0.565 nan 8.290 nan 0.000 0.578 53 I N 0.427 121.064 120.570 0.112 0.000 2.315 53 I HA -0.230 3.943 4.170 0.005 0.000 0.251 53 I C 2.691 178.933 176.117 0.209 0.000 1.125 53 I CA 1.509 62.904 61.300 0.160 0.000 1.392 53 I CB 0.208 38.272 38.000 0.107 0.000 1.065 53 I HN 0.309 nan 8.210 nan 0.000 0.424 54 A N 0.421 123.298 122.820 0.095 0.000 1.917 54 A HA -0.302 4.021 4.320 0.005 0.000 0.219 54 A C 2.154 179.754 177.584 0.027 0.000 1.182 54 A CA 1.989 54.038 52.037 0.021 0.000 0.633 54 A CB -1.144 17.804 19.000 -0.087 0.000 0.819 54 A HN 0.608 nan 8.150 nan 0.000 0.448 55 H N 0.035 119.155 119.070 0.083 0.000 2.321 55 H HA -0.112 4.447 4.556 0.005 0.000 0.300 55 H C 2.018 177.381 175.328 0.058 0.000 1.087 55 H CA 1.863 57.946 56.048 0.058 0.000 1.319 55 H CB -0.388 29.393 29.762 0.031 0.000 1.379 55 H HN 0.637 nan 8.280 nan 0.000 0.501 56 L N -2.032 119.300 121.223 0.182 0.000 2.622 56 L HA -0.001 4.342 4.340 0.005 0.000 0.233 56 L C 0.778 177.582 176.870 -0.111 0.000 1.156 56 L CA 0.892 55.753 54.840 0.034 0.000 0.866 56 L CB -0.427 41.628 42.059 -0.007 0.000 0.980 56 L HN -0.014 nan 8.230 nan 0.000 0.448 57 Y N 1.094 121.400 120.300 0.011 0.000 2.636 57 Y HA 0.466 5.020 4.550 0.006 0.000 0.260 57 Y C 1.629 177.521 175.900 -0.013 0.000 1.177 57 Y CA -0.113 57.985 58.100 -0.004 0.000 1.209 57 Y CB 0.775 39.227 38.460 -0.012 0.000 1.166 57 Y HN 0.289 nan 8.280 nan 0.000 0.531 58 G N 0.957 109.798 108.800 0.068 0.000 2.147 58 G HA2 -0.325 3.638 3.960 0.005 0.000 0.244 58 G HA3 -0.325 3.638 3.960 0.005 0.000 0.244 58 G C 1.088 175.997 174.900 0.016 0.000 1.005 58 G CA 0.499 45.621 45.100 0.037 0.000 0.713 58 G HN 0.562 nan 8.290 nan 0.000 0.515 59 I N -0.620 119.936 120.570 -0.024 0.000 2.756 59 I HA 0.181 4.354 4.170 0.005 0.000 0.262 59 I C 2.211 178.283 176.117 -0.075 0.000 1.225 59 I CA 1.828 63.078 61.300 -0.084 0.000 1.472 59 I CB -0.048 37.834 38.000 -0.197 0.000 1.094 59 I HN 0.378 nan 8.210 nan 0.000 0.454 60 A N -0.338 122.468 122.820 -0.023 0.000 2.140 60 A HA 0.425 4.748 4.320 0.005 0.000 0.209 60 A C 1.644 179.251 177.584 0.039 0.000 1.181 60 A CA 0.722 52.786 52.037 0.044 0.000 0.824 60 A CB 0.248 19.354 19.000 0.177 0.000 0.879 60 A HN 0.541 nan 8.150 nan 0.000 0.480 61 G N -1.350 107.468 108.800 0.029 0.000 2.318 61 G HA2 0.029 3.992 3.960 0.005 0.000 0.172 61 G HA3 0.029 3.992 3.960 0.005 0.000 0.172 61 G C 0.237 175.147 174.900 0.018 0.000 1.002 61 G CA 0.571 45.683 45.100 0.021 0.000 0.697 61 G HN 1.687 nan 8.290 nan 0.000 0.483 73 L N 2.372 123.600 121.223 0.007 0.000 2.201 73 L HA -0.002 4.341 4.340 0.005 0.000 0.212 73 L C 1.646 178.521 176.870 0.008 0.000 1.105 73 L CA 1.895 56.736 54.840 0.001 0.000 0.775 73 L CB -0.334 41.725 42.059 0.000 0.000 0.913 73 L HN 0.284 nan 8.230 nan 0.000 0.440 74 D N -0.880 119.531 120.400 0.018 0.000 2.075 74 D HA -0.147 4.497 4.640 0.005 0.000 0.196 74 D C 2.185 178.502 176.300 0.029 0.000 0.985 74 D CA 1.829 55.846 54.000 0.028 0.000 0.834 74 D CB 0.127 40.943 40.800 0.026 0.000 0.987 74 D HN 0.174 nan 8.370 nan 0.000 0.452 75 V N 1.658 121.585 119.914 0.020 0.000 2.250 75 V HA -0.274 3.849 4.120 0.005 0.000 0.250 75 V C 2.691 178.797 176.094 0.020 0.000 1.060 75 V CA 1.584 63.896 62.300 0.020 0.000 1.030 75 V CB -0.758 31.072 31.823 0.012 0.000 0.643 75 V HN 0.203 nan 8.190 nan 0.000 0.445 76 L N 0.596 121.825 121.223 0.009 0.000 1.989 76 L HA -0.168 4.176 4.340 0.005 0.000 0.211 76 L C 2.558 179.429 176.870 0.001 0.000 1.071 76 L CA 2.406 57.245 54.840 -0.000 0.000 0.749 76 L CB -1.050 41.002 42.059 -0.012 0.000 0.890 76 L HN 0.331 nan 8.230 nan 0.000 0.431 77 S N -0.182 115.521 115.700 0.006 0.000 2.387 77 S HA -0.244 4.229 4.470 0.005 0.000 0.230 77 S C 1.812 176.436 174.600 0.039 0.000 1.035 77 S CA 1.624 59.831 58.200 0.013 0.000 1.014 77 S CB -0.686 62.535 63.200 0.036 0.000 0.836 77 S HN 0.641 nan 8.310 nan 0.000 0.466 78 N N 1.233 119.974 118.700 0.068 0.000 2.270 78 N HA -0.074 4.669 4.740 0.005 0.000 0.181 78 N C 1.089 176.648 175.510 0.081 0.000 1.016 78 N CA 1.166 54.291 53.050 0.126 0.000 0.870 78 N CB -0.114 38.444 38.487 0.118 0.000 0.979 78 N HN 0.256 nan 8.380 nan 0.000 0.431 79 D N -0.073 120.350 120.400 0.037 0.000 2.183 79 D HA -0.058 4.585 4.640 0.005 0.000 0.203 79 D C 1.873 178.166 176.300 -0.011 0.000 0.969 79 D CA 0.507 54.517 54.000 0.017 0.000 0.842 79 D CB 0.067 40.872 40.800 0.008 0.000 0.957 79 D HN 0.351 nan 8.370 nan 0.000 0.484 80 L N 0.487 121.693 121.223 -0.027 0.000 2.023 80 L HA -0.122 4.222 4.340 0.005 0.000 0.205 80 L C 2.638 179.449 176.870 -0.098 0.000 1.073 80 L CA 0.641 55.449 54.840 -0.053 0.000 0.745 80 L CB -0.482 41.546 42.059 -0.052 0.000 0.900 80 L HN -0.107 nan 8.230 nan 0.000 0.435 81 V N -0.555 119.268 119.914 -0.151 0.000 2.261 81 V HA -0.348 3.775 4.120 0.005 0.000 0.246 81 V C 2.521 178.443 176.094 -0.286 0.000 1.047 81 V CA 1.975 64.076 62.300 -0.333 0.000 1.015 81 V CB -0.429 30.997 31.823 -0.662 0.000 0.642 81 V HN 0.346 nan 8.190 nan 0.000 0.446 82 M N 0.608 120.130 119.600 -0.131 0.000 2.082 82 M HA -0.214 4.269 4.480 0.005 0.000 0.258 82 M C 1.912 178.199 176.300 -0.023 0.000 1.069 82 M CA 2.290 57.596 55.300 0.010 0.000 1.102 82 M CB -0.906 31.752 32.600 0.095 0.000 1.336 82 M HN 0.436 nan 8.290 nan 0.000 0.404 83 N N -1.159 117.520 118.700 -0.035 0.000 2.171 83 N HA -0.079 4.664 4.740 0.005 0.000 0.184 83 N C 1.433 176.915 175.510 -0.045 0.000 1.021 83 N CA 1.325 54.355 53.050 -0.032 0.000 0.854 83 N CB 0.010 38.483 38.487 -0.024 0.000 0.994 83 N HN 0.187 nan 8.380 nan 0.000 0.426 84 M N 0.191 119.749 119.600 -0.068 0.000 2.159 84 M HA -0.038 4.445 4.480 0.005 0.000 0.263 84 M C 1.920 178.175 176.300 -0.075 0.000 1.063 84 M CA 0.983 56.241 55.300 -0.070 0.000 1.110 84 M CB -1.044 31.498 32.600 -0.096 0.000 1.374 84 M HN 0.236 nan 8.290 nan 0.000 0.411 85 L N -0.499 120.660 121.223 -0.106 0.000 2.027 85 L HA -0.226 4.117 4.340 0.005 0.000 0.206 85 L C 2.495 179.336 176.870 -0.048 0.000 1.074 85 L CA 1.218 56.004 54.840 -0.089 0.000 0.745 85 L CB -0.589 41.408 42.059 -0.105 0.000 0.898 85 L HN 0.288 nan 8.230 nan 0.000 0.433 86 K N -0.133 120.237 120.400 -0.051 0.000 2.032 86 K HA -0.129 4.194 4.320 0.005 0.000 0.209 86 K C 2.065 178.593 176.600 -0.120 0.000 1.048 86 K CA 1.719 57.957 56.287 -0.081 0.000 0.927 86 K CB -0.193 32.266 32.500 -0.069 0.000 0.712 86 K HN 0.144 nan 8.250 nan 0.000 0.441 87 S N 0.825 116.497 115.700 -0.047 0.000 2.547 87 S HA -0.097 4.376 4.470 0.005 0.000 0.235 87 S C 1.904 176.613 174.600 0.182 0.000 0.980 87 S CA 1.179 59.402 58.200 0.038 0.000 0.941 87 S CB -0.189 63.041 63.200 0.050 0.000 0.763 87 S HN 0.416 nan 8.310 nan 0.000 0.532 88 S N 0.802 116.569 115.700 0.111 0.000 2.414 88 S HA 0.034 4.507 4.470 0.005 0.000 0.227 88 S C 0.674 175.491 174.600 0.362 0.000 1.022 88 S CA 0.215 58.520 58.200 0.173 0.000 0.958 88 S CB -0.652 62.583 63.200 0.059 0.000 0.797 88 S HN 0.375 nan 8.310 nan 0.000 0.493 89 F N -0.139 119.816 119.950 0.008 0.000 2.937 89 F HA -0.168 4.362 4.527 0.005 0.000 0.290 89 F C 0.977 176.800 175.800 0.038 0.000 0.802 89 F CA 0.327 58.338 58.000 0.019 0.000 1.336 89 F CB -1.559 37.448 39.000 0.012 0.000 1.438 89 F HN 0.430 nan 8.300 nan 0.000 0.469 90 A N -1.452 121.461 122.820 0.156 0.000 2.600 90 A HA 0.494 4.817 4.320 0.005 0.000 0.252 90 A C 0.843 178.538 177.584 0.185 0.000 1.200 90 A CA 0.682 52.829 52.037 0.183 0.000 0.981 90 A CB 0.262 19.372 19.000 0.184 0.000 1.207 90 A HN 0.399 nan 8.150 nan 0.000 0.577 91 T N -3.684 110.931 114.554 0.102 0.000 2.950 91 T HA 0.491 4.844 4.350 0.005 0.000 0.288 91 T C 0.643 175.376 174.700 0.054 0.000 1.035 91 T CA -0.040 62.121 62.100 0.102 0.000 1.028 91 T CB 1.491 70.407 68.868 0.080 0.000 1.109 91 T HN 0.805 nan 8.240 nan 0.000 0.514 92 C N -0.393 118.944 119.300 0.063 0.000 3.913 92 C HA 0.631 5.095 4.460 0.005 0.000 0.535 92 C C -0.274 174.742 174.990 0.042 0.000 1.470 92 C CA -0.338 58.700 59.018 0.034 0.000 2.358 92 C CB -0.493 27.261 27.740 0.023 0.000 3.527 92 C HN 0.686 nan 8.230 nan 0.000 0.611 93 V N 2.257 122.214 119.914 0.071 0.000 2.686 93 V HA 0.579 4.702 4.120 0.005 0.000 0.306 93 V C -1.029 175.129 176.094 0.107 0.000 1.065 93 V CA -0.215 62.129 62.300 0.073 0.000 0.894 93 V CB 1.777 33.639 31.823 0.065 0.000 1.004 93 V HN 0.382 nan 8.190 nan 0.000 0.424 94 L N 4.772 126.055 121.223 0.100 0.000 2.376 94 L HA 0.695 5.038 4.340 0.005 0.000 0.275 94 L C -0.782 176.105 176.870 0.028 0.000 0.987 94 L CA -0.746 54.176 54.840 0.137 0.000 0.828 94 L CB 2.102 44.284 42.059 0.206 0.000 1.249 94 L HN 0.368 nan 8.230 nan 0.000 0.409 95 V N 1.918 121.799 119.914 -0.056 0.000 2.435 95 V HA 0.582 4.705 4.120 0.005 0.000 0.290 95 V C -0.033 175.716 176.094 -0.576 0.000 1.030 95 V CA -0.243 61.944 62.300 -0.187 0.000 0.881 95 V CB 1.822 33.605 31.823 -0.067 0.000 0.983 95 V HN 0.806 nan 8.190 nan 0.000 0.445 96 S N 2.155 117.513 115.700 -0.570 0.000 2.548 96 S HA 0.356 4.829 4.470 0.005 0.000 0.286 96 S C 0.723 174.967 174.600 -0.593 0.000 1.098 96 S CA -0.464 57.210 58.200 -0.877 0.000 0.930 96 S CB 2.019 64.790 63.200 -0.716 0.000 1.070 96 S HN 0.912 nan 8.310 nan 0.000 0.480 97 E N 1.606 121.278 120.200 -0.879 0.000 2.153 97 E HA -0.131 4.222 4.350 0.005 0.000 0.194 97 E C 0.674 177.182 176.600 -0.154 0.000 0.988 97 E CA 1.153 57.269 56.400 -0.474 0.000 0.811 97 E CB 0.038 29.501 29.700 -0.394 0.000 0.746 97 E HN 0.636 nan 8.360 nan 0.000 0.466 98 E N 0.963 121.064 120.200 -0.165 0.000 2.427 98 E HA -0.016 4.337 4.350 0.005 0.000 0.196 98 E C -0.309 176.257 176.600 -0.056 0.000 1.028 98 E CA 0.524 56.879 56.400 -0.075 0.000 0.864 98 E CB 0.073 29.755 29.700 -0.030 0.000 0.813 98 E HN 0.320 nan 8.360 nan 0.000 0.514 99 D N 0.252 120.621 120.400 -0.051 0.000 2.362 99 D HA 0.100 4.743 4.640 0.005 0.000 0.247 99 D C 0.806 177.114 176.300 0.015 0.000 1.050 99 D CA -0.360 53.632 54.000 -0.014 0.000 0.839 99 D CB 2.356 43.158 40.800 0.003 0.000 1.283 99 D HN -0.155 nan 8.370 nan 0.000 0.477 100 K N 1.030 121.382 120.400 -0.080 0.000 2.062 100 K HA -0.069 4.254 4.320 0.005 0.000 0.205 100 K C 0.362 176.843 176.600 -0.198 0.000 1.051 100 K CA 0.932 57.084 56.287 -0.225 0.000 0.941 100 K CB 0.303 32.555 32.500 -0.413 0.000 0.719 100 K HN 0.458 nan 8.250 nan 0.000 0.440 101 H N -1.005 118.133 119.070 0.114 0.000 2.615 101 H HA 0.407 4.966 4.556 0.006 0.000 0.346 101 H C -0.703 174.658 175.328 0.055 0.000 1.200 101 H CA -0.518 55.581 56.048 0.084 0.000 1.264 101 H CB 1.516 31.306 29.762 0.046 0.000 1.699 101 H HN 0.201 nan 8.280 nan 0.000 0.567 102 A N 1.297 124.212 122.820 0.159 0.000 2.327 102 A HA 0.366 4.689 4.320 0.005 0.000 0.283 102 A C -0.141 177.490 177.584 0.078 0.000 1.127 102 A CA -0.437 51.643 52.037 0.072 0.000 0.810 102 A CB -0.153 18.871 19.000 0.041 0.000 1.066 102 A HN 0.397 nan 8.150 nan 0.000 0.492 103 I N 2.691 123.296 120.570 0.058 0.000 2.371 103 I HA 0.153 4.326 4.170 0.005 0.000 0.290 103 I C -0.056 176.087 176.117 0.044 0.000 1.028 103 I CA -0.105 61.228 61.300 0.055 0.000 1.345 103 I CB 0.912 38.949 38.000 0.061 0.000 1.407 103 I HN 0.345 nan 8.210 nan 0.000 0.501 104 I N 7.761 128.349 120.570 0.029 0.000 2.306 104 I HA 0.183 4.356 4.170 0.005 0.000 0.288 104 I C 0.110 176.230 176.117 0.005 0.000 1.036 104 I CA -0.587 60.724 61.300 0.017 0.000 1.221 104 I CB 0.739 38.744 38.000 0.008 0.000 1.385 104 I HN 0.122 nan 8.210 nan 0.000 0.472 105 V N 6.836 126.750 119.914 0.001 0.000 2.814 105 V HA -0.115 4.008 4.120 0.005 0.000 0.307 105 V C 1.192 177.262 176.094 -0.040 0.000 1.089 105 V CA -0.102 62.183 62.300 -0.026 0.000 1.212 105 V CB -0.251 31.548 31.823 -0.039 0.000 0.912 105 V HN 0.692 nan 8.190 nan 0.000 0.497 106 E N 5.837 126.002 120.200 -0.059 0.000 2.461 106 E HA -0.051 4.303 4.350 0.005 0.000 0.263 106 E C -1.744 174.820 176.600 -0.059 0.000 1.143 106 E CA -0.742 55.624 56.400 -0.057 0.000 0.994 106 E CB 0.072 29.729 29.700 -0.072 0.000 0.973 106 E HN 0.503 nan 8.360 nan 0.000 0.457 107 P HA -0.034 nan 4.420 nan 0.000 0.236 107 P C 0.147 177.430 177.300 -0.027 0.000 1.177 107 P CA 0.827 63.911 63.100 -0.027 0.000 0.773 107 P CB 0.367 32.060 31.700 -0.012 0.000 0.878 108 E N -0.327 119.846 120.200 -0.045 0.000 2.230 108 E HA 0.001 4.354 4.350 0.005 0.000 0.192 108 E C 1.087 177.610 176.600 -0.128 0.000 0.987 108 E CA 0.888 57.275 56.400 -0.022 0.000 0.841 108 E CB -0.273 29.427 29.700 0.001 0.000 0.783 108 E HN 0.204 nan 8.360 nan 0.000 0.481 109 K N 0.480 120.687 120.400 -0.321 0.000 2.498 109 K HA 0.241 4.564 4.320 0.005 0.000 0.207 109 K C -0.171 176.210 176.600 -0.365 0.000 1.033 109 K CA -0.233 55.611 56.287 -0.738 0.000 1.138 109 K CB 0.667 32.688 32.500 -0.799 0.000 0.860 109 K HN -0.097 nan 8.250 nan 0.000 0.490 110 R N 0.802 121.214 120.500 -0.145 0.000 2.442 110 R HA 0.165 4.509 4.340 0.005 0.000 0.291 110 R C 0.426 176.732 176.300 0.011 0.000 1.069 110 R CA -0.042 56.027 56.100 -0.052 0.000 1.022 110 R CB 0.986 31.271 30.300 -0.024 0.000 0.976 110 R HN 0.171 nan 8.270 nan 0.000 0.443 111 G N 0.686 109.504 108.800 0.029 0.000 3.013 111 G HA2 0.237 4.200 3.960 0.005 0.000 0.278 111 G HA3 0.237 4.200 3.960 0.005 0.000 0.278 111 G C -0.337 174.576 174.900 0.022 0.000 1.353 111 G CA -0.715 44.426 45.100 0.069 0.000 1.043 111 G HN 0.633 nan 8.290 nan 0.000 0.523 112 K N -0.928 119.445 120.400 -0.044 0.000 2.500 112 K HA 0.300 4.623 4.320 0.005 0.000 0.206 112 K C -1.039 175.366 176.600 -0.324 0.000 1.034 112 K CA -0.180 55.989 56.287 -0.198 0.000 1.179 112 K CB 0.046 32.365 32.500 -0.303 0.000 0.884 112 K HN 0.310 nan 8.250 nan 0.000 0.493 113 Y N 0.194 120.520 120.300 0.043 0.000 2.485 113 Y HA 0.374 4.927 4.550 0.006 0.000 0.345 113 Y C -0.371 175.571 175.900 0.071 0.000 0.998 113 Y CA -1.274 56.860 58.100 0.056 0.000 1.059 113 Y CB 2.191 40.675 38.460 0.040 0.000 1.234 113 Y HN -0.252 nan 8.280 nan 0.000 0.461 114 V N 3.842 123.941 119.914 0.309 0.000 2.417 114 V HA 0.545 4.668 4.120 0.005 0.000 0.291 114 V C -0.741 175.506 176.094 0.255 0.000 1.024 114 V CA -0.868 61.581 62.300 0.248 0.000 0.861 114 V CB 1.408 33.378 31.823 0.245 0.000 0.985 114 V HN 0.502 nan 8.190 nan 0.000 0.436 115 V N 3.928 123.980 119.914 0.229 0.000 2.444 115 V HA 0.417 4.540 4.120 0.005 0.000 0.294 115 V C -0.132 176.161 176.094 0.330 0.000 1.022 115 V CA -0.416 62.033 62.300 0.249 0.000 0.850 115 V CB 1.650 33.603 31.823 0.217 0.000 0.992 115 V HN 1.008 nan 8.190 nan 0.000 0.426 116 C N 5.521 124.995 119.300 0.290 0.000 2.365 116 C HA 0.980 5.443 4.460 0.005 0.000 0.349 116 C C -0.291 174.887 174.990 0.314 0.000 1.191 116 C CA -0.803 58.334 59.018 0.197 0.000 2.114 116 C CB 0.389 28.289 27.740 0.267 0.000 2.367 116 C HN 0.915 nan 8.230 nan 0.000 0.530 117 F N -0.692 119.318 119.950 0.099 0.000 2.769 117 F HA 0.478 5.008 4.527 0.005 0.000 0.313 117 F C -1.505 174.235 175.800 -0.101 0.000 1.146 117 F CA -0.863 57.187 58.000 0.082 0.000 0.934 117 F CB 0.852 39.911 39.000 0.099 0.000 1.283 117 F HN 0.390 nan 8.300 nan 0.000 0.443 118 D N 3.743 124.264 120.400 0.201 0.000 2.461 118 D HA 0.342 4.985 4.640 0.005 0.000 0.240 118 D C -1.720 174.726 176.300 0.244 0.000 1.094 118 D CA -2.380 51.658 54.000 0.065 0.000 0.868 118 D CB 2.051 42.931 40.800 0.133 0.000 1.062 118 D HN 0.337 nan 8.370 nan 0.000 0.530 119 P HA -0.146 nan 4.420 nan 0.000 0.217 119 P C 0.537 177.951 177.300 0.191 0.000 1.148 119 P CA 0.644 63.903 63.100 0.265 0.000 0.834 119 P CB 0.787 32.624 31.700 0.228 0.000 0.783 120 L N -0.497 120.819 121.223 0.155 0.000 2.367 120 L HA 0.335 4.678 4.340 0.005 0.000 0.263 120 L C -1.109 175.832 176.870 0.119 0.000 1.473 120 L CA -0.680 54.254 54.840 0.156 0.000 0.807 120 L CB 0.384 42.511 42.059 0.114 0.000 0.968 120 L HN -0.326 nan 8.230 nan 0.000 0.520 121 D N 1.871 122.339 120.400 0.113 0.000 2.493 121 D HA 0.458 5.101 4.640 0.005 0.000 0.240 121 D C 1.346 177.683 176.300 0.062 0.000 1.142 121 D CA 2.052 56.101 54.000 0.081 0.000 0.872 121 D CB 0.849 41.688 40.800 0.064 0.000 1.173 121 D HN 0.800 nan 8.370 nan 0.000 0.467 122 G N 2.294 111.127 108.800 0.056 0.000 2.141 122 G HA2 -0.295 3.668 3.960 0.005 0.000 0.231 122 G HA3 -0.295 3.668 3.960 0.005 0.000 0.231 122 G C 1.323 176.252 174.900 0.050 0.000 0.984 122 G CA 0.437 45.563 45.100 0.044 0.000 0.660 122 G HN 0.488 nan 8.290 nan 0.000 0.525 123 S N 0.768 116.501 115.700 0.056 0.000 2.382 123 S HA -0.127 4.346 4.470 0.005 0.000 0.228 123 S C 2.652 177.277 174.600 0.043 0.000 1.027 123 S CA 2.105 60.335 58.200 0.050 0.000 0.991 123 S CB -0.328 62.901 63.200 0.049 0.000 0.823 123 S HN 1.513 nan 8.310 nan 0.000 0.469 124 S N 2.230 117.957 115.700 0.045 0.000 2.420 124 S HA -0.130 4.343 4.470 0.005 0.000 0.237 124 S C 1.139 175.765 174.600 0.042 0.000 1.023 124 S CA 1.477 59.703 58.200 0.043 0.000 0.991 124 S CB -0.446 62.783 63.200 0.049 0.000 0.792 124 S HN 0.480 nan 8.310 nan 0.000 0.488 125 N N 0.373 119.098 118.700 0.042 0.000 2.214 125 N HA 0.406 5.149 4.740 0.005 0.000 0.214 125 N C 0.856 176.386 175.510 0.034 0.000 1.132 125 N CA -0.043 53.030 53.050 0.038 0.000 0.856 125 N CB -0.030 38.479 38.487 0.037 0.000 1.020 125 N HN 0.444 nan 8.380 nan 0.000 0.509 126 I N 0.129 120.721 120.570 0.036 0.000 3.164 126 I HA -0.187 3.986 4.170 0.005 0.000 0.278 126 I C 0.564 176.701 176.117 0.032 0.000 1.320 126 I CA 0.862 62.183 61.300 0.035 0.000 1.422 126 I CB 0.182 38.204 38.000 0.036 0.000 1.066 126 I HN 0.080 nan 8.210 nan 0.000 0.503 127 D N 0.402 120.821 120.400 0.032 0.000 2.123 127 D HA -0.135 4.508 4.640 0.005 0.000 0.200 127 D C 2.091 178.407 176.300 0.027 0.000 0.976 127 D CA 1.427 55.446 54.000 0.031 0.000 0.831 127 D CB -0.182 40.637 40.800 0.032 0.000 0.974 127 D HN 0.585 nan 8.370 nan 0.000 0.469 128 C N -0.209 119.107 119.300 0.026 0.000 2.576 128 C HA 0.388 4.851 4.460 0.005 0.000 0.267 128 C C 1.427 176.429 174.990 0.021 0.000 1.364 128 C CA -0.538 58.493 59.018 0.023 0.000 1.723 128 C CB -1.542 26.212 27.740 0.024 0.000 1.778 128 C HN 0.388 nan 8.230 nan 0.000 0.572 129 L N -1.016 120.221 121.223 0.023 0.000 4.351 129 L HA -0.149 4.194 4.340 0.005 0.000 0.410 129 L C 0.651 177.535 176.870 0.024 0.000 1.150 129 L CA 0.285 55.139 54.840 0.023 0.000 0.961 129 L CB -2.212 39.858 42.059 0.018 0.000 2.130 129 L HN 0.500 nan 8.230 nan 0.000 0.787 130 V N 0.620 120.547 119.914 0.022 0.000 3.139 130 V HA 0.197 4.320 4.120 0.005 0.000 0.307 130 V C 1.332 177.439 176.094 0.022 0.000 1.095 130 V CA 0.655 62.964 62.300 0.015 0.000 1.160 130 V CB 1.712 33.539 31.823 0.006 0.000 1.003 130 V HN 0.340 nan 8.190 nan 0.000 0.489 131 S N 3.968 119.673 115.700 0.008 0.000 2.568 131 S HA 0.424 4.897 4.470 0.005 0.000 0.282 131 S C -0.248 174.365 174.600 0.022 0.000 1.338 131 S CA 0.132 58.341 58.200 0.015 0.000 1.045 131 S CB 0.929 64.117 63.200 -0.021 0.000 0.873 131 S HN 1.267 nan 8.310 nan 0.000 0.516 132 V N -0.788 119.168 119.914 0.070 0.000 3.160 132 V HA 1.101 5.224 4.120 0.005 0.000 0.310 132 V C 0.006 176.160 176.094 0.099 0.000 1.181 132 V CA -0.525 61.835 62.300 0.100 0.000 1.047 132 V CB 1.695 33.614 31.823 0.160 0.000 1.068 132 V HN 1.071 nan 8.190 nan 0.000 0.441 133 G N -0.442 108.413 108.800 0.091 0.000 2.576 133 G HA2 0.606 4.569 3.960 0.005 0.000 0.290 133 G HA3 0.606 4.569 3.960 0.005 0.000 0.290 133 G C -1.188 173.766 174.900 0.090 0.000 1.442 133 G CA -0.252 44.816 45.100 -0.054 0.000 0.792 133 G HN 0.926 nan 8.290 nan 0.000 0.491 134 T N 0.945 115.546 114.554 0.078 0.000 2.794 134 T HA 0.651 5.004 4.350 0.005 0.000 0.280 134 T C 0.041 174.850 174.700 0.182 0.000 0.987 134 T CA -0.111 62.108 62.100 0.197 0.000 0.993 134 T CB 1.017 70.045 68.868 0.267 0.000 0.939 134 T HN 0.402 nan 8.240 nan 0.000 0.449 135 I N 3.801 124.491 120.570 0.199 0.000 2.603 135 I HA 0.718 4.891 4.170 0.005 0.000 0.300 135 I C -0.909 175.357 176.117 0.249 0.000 1.017 135 I CA -1.205 60.175 61.300 0.133 0.000 1.098 135 I CB 1.784 39.834 38.000 0.083 0.000 1.279 135 I HN 0.657 nan 8.210 nan 0.000 0.437 136 F N 2.213 122.234 119.950 0.119 0.000 2.641 136 F HA 0.893 5.423 4.527 0.005 0.000 0.308 136 F C -0.694 175.101 175.800 -0.007 0.000 1.105 136 F CA -0.949 57.112 58.000 0.102 0.000 0.964 136 F CB 1.454 40.479 39.000 0.041 0.000 1.294 136 F HN 0.427 nan 8.300 nan 0.000 0.442 137 G N 2.434 111.346 108.800 0.186 0.000 2.662 137 G HA2 0.669 4.632 3.960 0.005 0.000 0.302 137 G HA3 0.669 4.632 3.960 0.005 0.000 0.302 137 G C -1.994 172.814 174.900 -0.154 0.000 1.389 137 G CA -0.936 44.088 45.100 -0.126 0.000 0.998 137 G HN 0.799 nan 8.290 nan 0.000 0.502 138 I N 1.917 122.320 120.570 -0.278 0.000 2.382 138 I HA 0.319 4.492 4.170 0.005 0.000 0.285 138 I C -1.019 174.961 176.117 -0.228 0.000 1.007 138 I CA -0.718 60.469 61.300 -0.188 0.000 1.142 138 I CB 1.290 39.203 38.000 -0.144 0.000 1.289 138 I HN 0.352 nan 8.210 nan 0.000 0.453 139 Y N 4.501 124.872 120.300 0.119 0.000 2.420 139 Y HA 0.563 5.116 4.550 0.005 0.000 0.334 139 Y C 0.413 176.451 175.900 0.229 0.000 1.094 139 Y CA -0.823 57.355 58.100 0.130 0.000 1.126 139 Y CB 1.192 39.702 38.460 0.083 0.000 1.217 139 Y HN 0.479 nan 8.280 nan 0.000 0.462 140 R N 2.304 123.021 120.500 0.361 0.000 2.410 140 R HA 0.276 4.619 4.340 0.005 0.000 0.288 140 R C -0.540 175.814 176.300 0.090 0.000 1.051 140 R CA -0.770 55.444 56.100 0.188 0.000 1.021 140 R CB 0.664 31.024 30.300 0.100 0.000 1.032 140 R HN 0.688 nan 8.270 nan 0.000 0.481 141 K N 3.372 123.766 120.400 -0.009 0.000 2.349 141 K HA 0.022 4.345 4.320 0.005 0.000 0.288 141 K C 0.015 176.602 176.600 -0.023 0.000 1.058 141 K CA -0.282 56.002 56.287 -0.005 0.000 0.953 141 K CB 0.934 33.421 32.500 -0.021 0.000 0.997 141 K HN 0.466 nan 8.250 nan 0.000 0.477 142 K N 1.587 121.983 120.400 -0.007 0.000 2.005 142 K HA -0.030 4.293 4.320 0.005 0.000 0.206 142 K C 0.588 177.180 176.600 -0.014 0.000 1.044 142 K CA 1.137 57.419 56.287 -0.008 0.000 0.942 142 K CB -0.236 32.262 32.500 -0.004 0.000 0.727 142 K HN 0.788 nan 8.250 nan 0.000 0.439 143 S N -0.539 115.153 115.700 -0.013 0.000 2.617 143 S HA 0.068 4.541 4.470 0.005 0.000 0.259 143 S C 0.900 175.491 174.600 -0.015 0.000 1.301 143 S CA 0.124 58.316 58.200 -0.013 0.000 0.984 143 S CB 0.934 64.127 63.200 -0.011 0.000 0.954 143 S HN 0.379 nan 8.310 nan 0.000 0.572 144 T N -2.775 111.772 114.554 -0.012 0.000 3.129 144 T HA 0.258 4.611 4.350 0.005 0.000 0.267 144 T C -0.385 174.309 174.700 -0.009 0.000 1.018 144 T CA -0.603 61.490 62.100 -0.012 0.000 0.903 144 T CB -0.460 68.402 68.868 -0.010 0.000 1.067 144 T HN 0.529 nan 8.240 nan 0.000 0.549 145 D N 2.077 122.472 120.400 -0.009 0.000 2.329 145 D HA 0.222 4.865 4.640 0.005 0.000 0.246 145 D C 0.277 176.573 176.300 -0.007 0.000 1.111 145 D CA -0.359 53.637 54.000 -0.007 0.000 0.941 145 D CB 0.893 41.688 40.800 -0.007 0.000 1.169 145 D HN 0.292 nan 8.370 nan 0.000 0.441 146 E N 1.680 121.877 120.200 -0.006 0.000 2.529 146 E HA 0.020 4.373 4.350 0.005 0.000 0.259 146 E C -2.157 174.440 176.600 -0.004 0.000 0.966 146 E CA -0.954 55.442 56.400 -0.005 0.000 0.937 146 E CB 0.321 30.017 29.700 -0.006 0.000 0.923 146 E HN 0.091 nan 8.360 nan 0.000 0.468 147 P HA -0.007 nan 4.420 nan 0.000 0.265 147 P C -1.069 176.233 177.300 0.004 0.000 1.193 147 P CA 0.045 63.146 63.100 0.003 0.000 0.765 147 P CB 0.939 32.642 31.700 0.006 0.000 0.823 148 S N 0.508 116.212 115.700 0.006 0.000 2.688 148 S HA 0.241 4.714 4.470 0.005 0.000 0.275 148 S C 0.969 175.576 174.600 0.012 0.000 1.175 148 S CA -0.774 57.431 58.200 0.007 0.000 0.818 148 S CB 1.330 64.531 63.200 0.001 0.000 1.157 148 S HN 0.396 nan 8.310 nan 0.000 0.482 149 E N 0.453 120.663 120.200 0.017 0.000 2.160 149 E HA -0.184 4.169 4.350 0.005 0.000 0.195 149 E C 1.212 177.812 176.600 -0.000 0.000 0.991 149 E CA 1.168 57.579 56.400 0.018 0.000 0.810 149 E CB -0.148 29.573 29.700 0.036 0.000 0.742 149 E HN 0.459 nan 8.360 nan 0.000 0.466 150 K N 1.039 121.437 120.400 -0.004 0.000 2.089 150 K HA -0.182 4.142 4.320 0.005 0.000 0.210 150 K C 1.431 178.013 176.600 -0.030 0.000 1.048 150 K CA 1.543 57.820 56.287 -0.017 0.000 0.926 150 K CB -0.237 32.256 32.500 -0.013 0.000 0.714 150 K HN 0.189 nan 8.250 nan 0.000 0.448 151 D N -0.620 119.769 120.400 -0.019 0.000 2.350 151 D HA -0.095 4.548 4.640 0.005 0.000 0.216 151 D C 1.116 177.391 176.300 -0.041 0.000 0.968 151 D CA 1.047 55.034 54.000 -0.022 0.000 0.894 151 D CB 0.127 40.929 40.800 0.002 0.000 0.909 151 D HN 0.259 nan 8.370 nan 0.000 0.520 152 A N 0.158 122.954 122.820 -0.041 0.000 2.238 152 A HA 0.131 4.454 4.320 0.005 0.000 0.210 152 A C 1.241 178.724 177.584 -0.168 0.000 1.179 152 A CA -0.194 51.806 52.037 -0.062 0.000 0.827 152 A CB -0.031 18.973 19.000 0.007 0.000 0.856 152 A HN 0.123 nan 8.150 nan 0.000 0.488 153 L N 1.599 122.737 121.223 -0.141 0.000 2.399 153 L HA 0.203 4.546 4.340 0.005 0.000 0.257 153 L C -0.166 176.582 176.870 -0.204 0.000 1.236 153 L CA 0.057 54.808 54.840 -0.148 0.000 1.144 153 L CB -0.322 41.686 42.059 -0.086 0.000 1.379 153 L HN 0.428 nan 8.230 nan 0.000 0.414 154 Q N 2.944 122.528 119.800 -0.361 0.000 2.433 154 Q HA 0.518 4.861 4.340 0.005 0.000 0.279 154 Q C -2.463 173.353 176.000 -0.307 0.000 1.105 154 Q CA -1.985 53.591 55.803 -0.379 0.000 0.815 154 Q CB 2.991 31.377 28.738 -0.586 0.000 1.403 154 Q HN 0.161 nan 8.270 nan 0.000 0.435 155 P HA 0.005 nan 4.420 nan 0.000 0.279 155 P C 0.398 177.750 177.300 0.088 0.000 1.239 155 P CA 0.134 63.221 63.100 -0.021 0.000 0.789 155 P CB 0.988 32.690 31.700 0.004 0.000 0.933 156 G N 3.486 112.375 108.800 0.148 0.000 2.550 156 G HA2 -0.322 3.641 3.960 0.005 0.000 0.222 156 G HA3 -0.322 3.641 3.960 0.005 0.000 0.222 156 G C 1.632 176.695 174.900 0.271 0.000 1.113 156 G CA 0.561 45.814 45.100 0.255 0.000 0.748 156 G HN 0.413 nan 8.290 nan 0.000 0.585 157 R N 0.803 121.415 120.500 0.186 0.000 2.211 157 R HA -0.036 4.307 4.340 0.005 0.000 0.240 157 R C 1.433 177.855 176.300 0.203 0.000 1.144 157 R CA 1.094 57.297 56.100 0.173 0.000 0.992 157 R CB -0.282 30.081 30.300 0.105 0.000 0.869 157 R HN 0.332 nan 8.270 nan 0.000 0.462 158 N N -0.323 118.514 118.700 0.228 0.000 2.270 158 N HA 0.050 4.793 4.740 0.005 0.000 0.198 158 N C -0.196 175.513 175.510 0.331 0.000 1.117 158 N CA -0.003 53.193 53.050 0.243 0.000 0.845 158 N CB 0.216 38.806 38.487 0.173 0.000 0.980 158 N HN 0.186 nan 8.380 nan 0.000 0.486 159 L N 0.243 121.633 121.223 0.279 0.000 2.499 159 L HA -0.016 4.328 4.340 0.005 0.000 0.281 159 L C 1.463 178.326 176.870 -0.013 0.000 1.234 159 L CA 0.015 54.819 54.840 -0.059 0.000 0.839 159 L CB 0.875 42.618 42.059 -0.527 0.000 1.104 159 L HN -0.102 nan 8.230 nan 0.000 0.500 160 V N 1.188 121.041 119.914 -0.102 0.000 3.307 160 V HA 0.346 4.470 4.120 0.005 0.000 0.244 160 V C 0.316 176.375 176.094 -0.058 0.000 1.196 160 V CA 0.853 63.162 62.300 0.014 0.000 1.132 160 V CB 0.896 32.775 31.823 0.093 0.000 0.875 160 V HN 0.828 nan 8.190 nan 0.000 0.468 161 A N -0.545 122.142 122.820 -0.223 0.000 2.577 161 A HA 0.907 5.230 4.320 0.005 0.000 0.297 161 A C -1.052 176.376 177.584 -0.260 0.000 1.060 161 A CA 0.220 52.163 52.037 -0.157 0.000 0.697 161 A CB 1.512 20.488 19.000 -0.040 0.000 1.281 161 A HN 0.801 nan 8.150 nan 0.000 0.402 162 A N 0.098 122.774 122.820 -0.240 0.000 2.612 162 A HA 1.042 5.365 4.320 0.005 0.000 0.293 162 A C -0.040 177.224 177.584 -0.532 0.000 1.075 162 A CA 0.113 51.908 52.037 -0.403 0.000 0.680 162 A CB 1.175 19.850 19.000 -0.541 0.000 1.279 162 A HN 2.733 nan 8.150 nan 0.000 0.411 163 G N -1.104 106.942 108.800 -1.257 0.000 2.435 163 G HA2 0.733 4.696 3.960 0.005 0.000 0.296 163 G HA3 0.733 4.696 3.960 0.005 0.000 0.296 163 G C -1.558 172.807 174.900 -0.892 0.000 1.240 163 G CA 0.484 45.002 45.100 -0.970 0.000 0.872 163 G HN 2.360 nan 8.290 nan 0.000 0.480 164 Y N -2.410 117.604 120.300 -0.477 0.000 2.583 164 Y HA 0.786 5.339 4.550 0.005 0.000 0.330 164 Y C -0.562 175.241 175.900 -0.161 0.000 1.185 164 Y CA -1.246 56.701 58.100 -0.254 0.000 1.107 164 Y CB 0.782 39.101 38.460 -0.234 0.000 1.344 164 Y HN 1.472 nan 8.280 nan 0.000 0.463 165 A N 3.064 125.908 122.820 0.039 0.000 2.317 165 A HA 0.765 5.089 4.320 0.005 0.000 0.327 165 A C -1.793 175.557 177.584 -0.390 0.000 1.178 165 A CA -0.717 51.206 52.037 -0.190 0.000 0.817 165 A CB 1.304 20.213 19.000 -0.152 0.000 1.189 165 A HN 1.029 nan 8.150 nan 0.000 0.489 166 L N 2.723 123.683 121.223 -0.438 0.000 2.319 166 L HA 0.589 4.932 4.340 0.005 0.000 0.281 166 L C -1.587 175.003 176.870 -0.466 0.000 1.005 166 L CA -0.291 54.290 54.840 -0.432 0.000 0.828 166 L CB 0.813 42.703 42.059 -0.282 0.000 1.227 166 L HN 0.578 nan 8.230 nan 0.000 0.415 167 Y N 5.131 125.440 120.300 0.014 0.000 2.832 167 Y HA 0.539 5.091 4.550 0.004 0.000 0.372 167 Y C 1.161 177.062 175.900 0.000 0.000 1.238 167 Y CA -0.308 57.802 58.100 0.016 0.000 1.713 167 Y CB -0.076 38.398 38.460 0.024 0.000 1.809 167 Y HN 0.690 nan 8.280 nan 0.000 0.472 168 G N 0.580 109.408 108.800 0.046 0.000 3.229 168 G HA2 0.004 3.968 3.960 0.005 0.000 0.165 168 G HA3 0.004 3.968 3.960 0.005 0.000 0.165 168 G C 1.350 176.277 174.900 0.045 0.000 1.753 168 G CA 0.312 45.429 45.100 0.029 0.000 1.054 168 G HN 0.399 nan 8.290 nan 0.000 0.544 169 S N -0.838 114.880 115.700 0.030 0.000 2.489 169 S HA 0.513 4.986 4.470 0.005 0.000 0.228 169 S C 0.761 175.382 174.600 0.035 0.000 0.995 169 S CA 0.881 59.100 58.200 0.031 0.000 0.934 169 S CB -0.132 63.084 63.200 0.027 0.000 0.771 169 S HN 1.296 nan 8.310 nan 0.000 0.522 170 A N 0.121 122.963 122.820 0.037 0.000 2.587 170 A HA 0.666 4.990 4.320 0.005 0.000 0.293 170 A C -0.674 176.944 177.584 0.057 0.000 1.087 170 A CA -0.679 51.384 52.037 0.044 0.000 0.692 170 A CB 1.137 20.157 19.000 0.033 0.000 1.291 170 A HN 0.114 nan 8.150 nan 0.000 0.407 171 T N 2.420 117.031 114.554 0.095 0.000 2.733 171 T HA 0.535 4.888 4.350 0.005 0.000 0.294 171 T C -0.243 174.543 174.700 0.145 0.000 0.956 171 T CA 0.145 62.330 62.100 0.142 0.000 0.987 171 T CB 0.042 69.070 68.868 0.266 0.000 0.920 171 T HN 0.615 nan 8.240 nan 0.000 0.470 172 M N 4.979 124.593 119.600 0.023 0.000 2.535 172 M HA 0.650 5.133 4.480 0.005 0.000 0.314 172 M C -1.862 174.360 176.300 -0.129 0.000 1.153 172 M CA -1.057 54.243 55.300 -0.001 0.000 0.924 172 M CB 1.880 34.416 32.600 -0.108 0.000 1.710 172 M HN 0.515 nan 8.290 nan 0.000 0.451 173 L N 5.119 126.226 121.223 -0.193 0.000 2.333 173 L HA 0.679 5.022 4.340 0.005 0.000 0.280 173 L C -1.651 175.031 176.870 -0.314 0.000 1.004 173 L CA -0.767 53.855 54.840 -0.363 0.000 0.820 173 L CB 1.795 43.431 42.059 -0.706 0.000 1.247 173 L HN 0.580 nan 8.230 nan 0.000 0.416 174 V N 5.736 125.330 119.914 -0.533 0.000 2.370 174 V HA 0.398 4.521 4.120 0.005 0.000 0.283 174 V C -0.368 175.506 176.094 -0.368 0.000 1.023 174 V CA -0.572 61.419 62.300 -0.516 0.000 0.857 174 V CB 1.536 32.786 31.823 -0.955 0.000 0.985 174 V HN 0.551 nan 8.190 nan 0.000 0.443 175 L N 5.022 126.169 121.223 -0.126 0.000 2.333 175 L HA 0.916 5.259 4.340 0.005 0.000 0.280 175 L C 0.018 176.898 176.870 0.015 0.000 1.004 175 L CA -0.352 54.470 54.840 -0.029 0.000 0.820 175 L CB 1.371 43.436 42.059 0.010 0.000 1.247 175 L HN 0.749 nan 8.230 nan 0.000 0.416 176 A N 6.597 129.454 122.820 0.061 0.000 2.330 176 A HA 0.877 5.200 4.320 0.005 0.000 0.313 176 A C -0.643 177.135 177.584 0.322 0.000 1.124 176 A CA -0.547 51.594 52.037 0.172 0.000 0.774 176 A CB 0.885 20.017 19.000 0.220 0.000 1.198 176 A HN 0.823 nan 8.150 nan 0.000 0.465 177 M N 0.197 119.967 119.600 0.282 0.000 2.826 177 M HA 0.309 4.793 4.480 0.005 0.000 0.284 177 M C 0.507 176.947 176.300 0.234 0.000 1.191 177 M CA -0.778 54.699 55.300 0.295 0.000 0.745 177 M CB 0.744 33.473 32.600 0.215 0.000 1.750 177 M HN 0.751 nan 8.290 nan 0.000 0.434 178 D N 0.688 121.204 120.400 0.194 0.000 2.104 178 D HA -0.140 4.503 4.640 0.005 0.000 0.194 178 D C 1.945 178.293 176.300 0.079 0.000 0.994 178 D CA 1.967 56.042 54.000 0.125 0.000 0.830 178 D CB 0.012 40.879 40.800 0.111 0.000 0.959 178 D HN 0.758 nan 8.370 nan 0.000 0.452 179 C N -0.813 118.545 119.300 0.095 0.000 2.419 179 C HA 0.452 4.915 4.460 0.005 0.000 0.281 179 C C 1.406 176.444 174.990 0.080 0.000 1.336 179 C CA 0.481 59.549 59.018 0.083 0.000 1.770 179 C CB -0.944 26.855 27.740 0.098 0.000 1.929 179 C HN 0.442 nan 8.230 nan 0.000 0.509 180 G N -0.883 107.971 108.800 0.090 0.000 2.350 180 G HA2 0.399 4.363 3.960 0.005 0.000 0.276 180 G HA3 0.399 4.363 3.960 0.005 0.000 0.276 180 G C -1.543 173.393 174.900 0.060 0.000 1.313 180 G CA 0.029 45.161 45.100 0.053 0.000 0.903 180 G HN 0.571 nan 8.290 nan 0.000 0.490 181 V N 1.503 121.426 119.914 0.016 0.000 2.581 181 V HA 0.726 4.850 4.120 0.005 0.000 0.303 181 V C -0.561 175.490 176.094 -0.071 0.000 1.041 181 V CA -0.961 61.331 62.300 -0.012 0.000 0.907 181 V CB 1.783 33.588 31.823 -0.029 0.000 0.994 181 V HN 0.682 nan 8.190 nan 0.000 0.442 182 N N 1.464 120.087 118.700 -0.128 0.000 2.287 182 N HA 0.430 5.173 4.740 0.005 0.000 0.289 182 N C -1.485 173.805 175.510 -0.367 0.000 1.066 182 N CA -0.352 52.512 53.050 -0.310 0.000 0.841 182 N CB 2.163 40.342 38.487 -0.512 0.000 1.599 182 N HN 0.584 nan 8.380 nan 0.000 0.476 183 C N 2.066 121.069 119.300 -0.494 0.000 2.295 183 C HA 0.608 5.071 4.460 0.005 0.000 0.331 183 C C -0.358 174.259 174.990 -0.622 0.000 1.280 183 C CA -0.662 58.124 59.018 -0.386 0.000 1.746 183 C CB -1.372 26.246 27.740 -0.203 0.000 2.328 183 C HN 0.514 nan 8.230 nan 0.000 0.521 184 F N 2.859 122.681 119.950 -0.213 0.000 2.482 184 F HA 0.565 5.095 4.527 0.005 0.000 0.331 184 F C 0.199 176.010 175.800 0.018 0.000 1.115 184 F CA -0.869 57.059 58.000 -0.121 0.000 0.955 184 F CB 1.290 40.158 39.000 -0.220 0.000 1.136 184 F HN 0.388 nan 8.300 nan 0.000 0.452 185 M N 4.389 124.125 119.600 0.227 0.000 2.157 185 M HA 0.448 4.931 4.480 0.005 0.000 0.354 185 M C -1.330 175.152 176.300 0.303 0.000 1.170 185 M CA -0.844 54.580 55.300 0.206 0.000 1.060 185 M CB 0.937 33.590 32.600 0.089 0.000 1.615 185 M HN 0.517 nan 8.290 nan 0.000 0.460 186 L N 5.610 126.998 121.223 0.275 0.000 2.325 186 L HA 0.314 4.657 4.340 0.005 0.000 0.284 186 L C -0.590 176.252 176.870 -0.046 0.000 1.089 186 L CA 0.443 55.278 54.840 -0.009 0.000 0.836 186 L CB 0.167 42.152 42.059 -0.123 0.000 1.184 186 L HN 0.637 nan 8.230 nan 0.000 0.444 187 D N 7.766 128.119 120.400 -0.077 0.000 2.453 187 D HA 0.174 4.817 4.640 0.005 0.000 0.223 187 D C -1.605 174.643 176.300 -0.086 0.000 1.183 187 D CA -1.838 52.132 54.000 -0.050 0.000 0.933 187 D CB 1.294 42.078 40.800 -0.026 0.000 1.038 187 D HN 0.442 nan 8.370 nan 0.000 0.513 188 P HA -0.172 nan 4.420 nan 0.000 0.222 188 P C 0.967 178.232 177.300 -0.059 0.000 1.142 188 P CA 0.680 63.736 63.100 -0.072 0.000 0.788 188 P CB 0.354 32.029 31.700 -0.043 0.000 0.767 189 A N 0.687 123.479 122.820 -0.045 0.000 1.898 189 A HA -0.031 4.292 4.320 0.005 0.000 0.214 189 A C 2.136 179.697 177.584 -0.039 0.000 1.183 189 A CA 1.272 53.288 52.037 -0.035 0.000 0.622 189 A CB -1.069 17.917 19.000 -0.023 0.000 0.824 189 A HN 0.371 nan 8.150 nan 0.000 0.444 190 I N -4.856 115.686 120.570 -0.046 0.000 4.018 190 I HA 0.481 4.654 4.170 0.005 0.000 0.337 190 I C 1.042 177.120 176.117 -0.066 0.000 1.327 190 I CA 0.451 61.724 61.300 -0.044 0.000 1.100 190 I CB 0.030 38.012 38.000 -0.030 0.000 1.025 190 I HN 0.327 nan 8.210 nan 0.000 0.396 191 G N 2.101 110.843 108.800 -0.098 0.000 2.295 191 G HA2 -0.311 3.652 3.960 0.005 0.000 0.287 191 G HA3 -0.311 3.652 3.960 0.005 0.000 0.287 191 G C -0.290 174.503 174.900 -0.178 0.000 1.055 191 G CA 0.823 45.837 45.100 -0.144 0.000 0.922 191 G HN 0.691 nan 8.290 nan 0.000 0.503 192 E N -1.282 118.807 120.200 -0.185 0.000 2.367 192 E HA 0.746 5.099 4.350 0.005 0.000 0.273 192 E C -0.811 175.687 176.600 -0.171 0.000 0.903 192 E CA -1.104 55.210 56.400 -0.144 0.000 0.764 192 E CB 0.797 30.480 29.700 -0.030 0.000 1.252 192 E HN 0.035 nan 8.360 nan 0.000 0.446 193 F N 2.716 122.683 119.950 0.029 0.000 2.404 193 F HA 0.409 4.938 4.527 0.004 0.000 0.358 193 F C -0.115 175.780 175.800 0.158 0.000 1.120 193 F CA -0.521 57.526 58.000 0.078 0.000 1.144 193 F CB 0.606 39.623 39.000 0.027 0.000 1.133 193 F HN 0.324 nan 8.300 nan 0.000 0.495 194 I N 4.916 125.680 120.570 0.323 0.000 2.315 194 I HA 0.179 4.352 4.170 0.005 0.000 0.291 194 I C -0.442 175.777 176.117 0.171 0.000 1.006 194 I CA -0.673 60.759 61.300 0.220 0.000 1.265 194 I CB 1.089 39.155 38.000 0.109 0.000 1.387 194 I HN 0.308 nan 8.210 nan 0.000 0.475 195 L N 8.935 130.228 121.223 0.117 0.000 2.562 195 L HA 0.109 4.452 4.340 0.005 0.000 0.271 195 L C 0.830 177.569 176.870 -0.219 0.000 1.167 195 L CA 0.650 55.306 54.840 -0.306 0.000 0.917 195 L CB 0.501 42.402 42.059 -0.263 0.000 1.187 195 L HN 0.566 nan 8.230 nan 0.000 0.482 196 V N 0.109 119.853 119.914 -0.283 0.000 3.432 196 V HA 0.527 4.650 4.120 0.005 0.000 0.298 196 V C -0.235 175.757 176.094 -0.170 0.000 1.464 196 V CA 0.010 62.215 62.300 -0.159 0.000 1.046 196 V CB -0.104 31.666 31.823 -0.089 0.000 0.887 196 V HN 0.833 nan 8.190 nan 0.000 0.441 197 D N 0.746 120.990 120.400 -0.261 0.000 2.318 197 D HA 0.337 4.980 4.640 0.005 0.000 0.233 197 D C -0.754 175.403 176.300 -0.238 0.000 1.348 197 D CA -0.226 53.652 54.000 -0.203 0.000 0.983 197 D CB 1.420 42.119 40.800 -0.168 0.000 1.416 197 D HN 0.221 nan 8.370 nan 0.000 0.558 198 K N 1.548 121.853 120.400 -0.159 0.000 2.218 198 K HA 0.184 4.508 4.320 0.005 0.000 0.276 198 K C -0.256 176.303 176.600 -0.069 0.000 1.022 198 K CA -0.565 55.655 56.287 -0.112 0.000 0.946 198 K CB 0.649 33.125 32.500 -0.039 0.000 1.000 198 K HN 0.407 nan 8.250 nan 0.000 0.468 199 D N 1.193 121.570 120.400 -0.038 0.000 2.971 199 D HA -0.178 4.465 4.640 0.005 0.000 0.212 199 D C -0.201 176.079 176.300 -0.034 0.000 1.243 199 D CA 0.460 54.452 54.000 -0.014 0.000 0.781 199 D CB -1.012 39.796 40.800 0.014 0.000 0.894 199 D HN 0.099 nan 8.370 nan 0.000 0.392 200 V N 1.054 120.935 119.914 -0.055 0.000 2.999 200 V HA 0.096 4.219 4.120 0.005 0.000 0.307 200 V C 0.752 176.825 176.094 -0.036 0.000 1.084 200 V CA 0.521 62.789 62.300 -0.054 0.000 1.155 200 V CB 1.353 33.135 31.823 -0.069 0.000 0.975 200 V HN 0.451 nan 8.190 nan 0.000 0.490 201 K N 4.199 124.581 120.400 -0.031 0.000 2.525 201 K HA 0.620 4.943 4.320 0.005 0.000 0.254 201 K C -1.274 175.315 176.600 -0.019 0.000 0.934 201 K CA -0.644 55.630 56.287 -0.021 0.000 0.802 201 K CB 1.939 34.430 32.500 -0.015 0.000 1.295 201 K HN 0.590 nan 8.250 nan 0.000 0.433 202 I N 2.810 123.372 120.570 -0.013 0.000 2.577 202 I HA 0.285 4.458 4.170 0.005 0.000 0.300 202 I C -0.323 175.798 176.117 0.007 0.000 0.990 202 I CA -0.825 60.471 61.300 -0.006 0.000 1.283 202 I CB 1.049 39.048 38.000 -0.002 0.000 1.411 202 I HN 0.740 nan 8.210 nan 0.000 0.515 203 K N 5.263 125.672 120.400 0.015 0.000 2.524 203 K HA -0.086 4.237 4.320 0.005 0.000 0.279 203 K C 0.849 177.466 176.600 0.029 0.000 0.993 203 K CA 0.217 56.517 56.287 0.021 0.000 1.030 203 K CB 0.460 32.977 32.500 0.027 0.000 0.891 203 K HN 0.510 nan 8.250 nan 0.000 0.488 204 K N 2.222 122.638 120.400 0.026 0.000 2.211 204 K HA -0.160 4.163 4.320 0.005 0.000 0.204 204 K C 0.193 176.824 176.600 0.052 0.000 1.047 204 K CA 1.499 57.806 56.287 0.033 0.000 0.935 204 K CB 0.205 32.722 32.500 0.028 0.000 0.728 204 K HN 0.474 nan 8.250 nan 0.000 0.452 205 K N -1.106 119.325 120.400 0.053 0.000 2.557 205 K HA 0.292 4.615 4.320 0.005 0.000 0.261 205 K C -0.987 175.645 176.600 0.053 0.000 0.932 205 K CA -0.647 55.687 56.287 0.078 0.000 0.829 205 K CB 1.815 34.364 32.500 0.082 0.000 1.358 205 K HN 0.077 nan 8.250 nan 0.000 0.430 206 G N 1.509 110.359 108.800 0.082 0.000 3.107 206 G HA2 0.434 4.397 3.960 0.005 0.000 0.232 206 G HA3 0.434 4.397 3.960 0.005 0.000 0.232 206 G C -0.689 174.120 174.900 -0.150 0.000 1.339 206 G CA -0.622 44.490 45.100 0.019 0.000 1.033 206 G HN 0.555 nan 8.290 nan 0.000 0.567 207 K N -0.634 119.633 120.400 -0.221 0.000 2.619 207 K HA 0.355 4.678 4.320 0.005 0.000 0.201 207 K C -0.599 175.918 176.600 -0.139 0.000 1.090 207 K CA 0.046 55.965 56.287 -0.612 0.000 1.063 207 K CB 0.970 33.200 32.500 -0.449 0.000 0.810 207 K HN 0.240 nan 8.250 nan 0.000 0.506 208 I N 1.846 122.531 120.570 0.192 0.000 2.533 208 I HA 0.290 4.463 4.170 0.005 0.000 0.290 208 I C -1.036 175.323 176.117 0.403 0.000 1.056 208 I CA -1.391 60.072 61.300 0.272 0.000 1.057 208 I CB 1.446 39.521 38.000 0.125 0.000 1.240 208 I HN 0.026 nan 8.210 nan 0.000 0.423 209 Y N 3.683 124.134 120.300 0.251 0.000 2.377 209 Y HA 0.744 5.297 4.550 0.005 0.000 0.339 209 Y C -0.403 175.592 175.900 0.158 0.000 1.011 209 Y CA -1.332 56.876 58.100 0.180 0.000 1.093 209 Y CB 1.627 40.139 38.460 0.087 0.000 1.201 209 Y HN 0.408 nan 8.280 nan 0.000 0.455 210 S N 6.329 122.124 115.700 0.158 0.000 2.596 210 S HA 0.820 5.294 4.470 0.005 0.000 0.318 210 S C -1.295 173.390 174.600 0.142 0.000 1.097 210 S CA -0.614 57.693 58.200 0.178 0.000 1.080 210 S CB 0.131 63.573 63.200 0.403 0.000 0.991 210 S HN 1.103 nan 8.310 nan 0.000 0.471 211 L N 3.415 124.627 121.223 -0.019 0.000 2.724 211 L HA 0.599 4.942 4.340 0.005 0.000 0.258 211 L C -1.539 174.858 176.870 -0.788 0.000 0.967 211 L CA -0.905 53.728 54.840 -0.345 0.000 0.891 211 L CB 1.615 43.528 42.059 -0.244 0.000 1.456 211 L HN 0.536 nan 8.230 nan 0.000 0.416 212 N N 2.093 120.116 118.700 -1.128 0.000 2.399 212 N HA 0.124 4.867 4.740 0.005 0.000 0.259 212 N C -0.011 175.268 175.510 -0.385 0.000 1.160 212 N CA 0.166 52.584 53.050 -1.054 0.000 0.946 212 N CB 0.902 38.735 38.487 -1.091 0.000 1.156 212 N HN 0.828 nan 8.380 nan 0.000 0.489 213 E N 1.760 121.840 120.200 -0.201 0.000 2.445 213 E HA 0.033 4.386 4.350 0.005 0.000 0.189 213 E C 1.321 177.906 176.600 -0.024 0.000 1.069 213 E CA -0.176 56.261 56.400 0.062 0.000 0.871 213 E CB 0.241 30.004 29.700 0.106 0.000 0.991 213 E HN 0.710 nan 8.360 nan 0.000 0.481 214 G N 0.088 108.803 108.800 -0.142 0.000 2.511 214 G HA2 -0.187 3.776 3.960 0.005 0.000 0.217 214 G HA3 -0.187 3.776 3.960 0.005 0.000 0.217 214 G C 0.995 175.925 174.900 0.050 0.000 1.133 214 G CA 0.065 45.136 45.100 -0.049 0.000 0.792 214 G HN 0.368 nan 8.290 nan 0.000 0.539 215 Y N 0.589 120.675 120.300 -0.357 0.000 2.470 215 Y HA 0.280 4.834 4.550 0.007 0.000 0.284 215 Y C 2.676 177.970 175.900 -1.010 0.000 1.188 215 Y CA -0.462 57.264 58.100 -0.622 0.000 1.269 215 Y CB 0.327 38.352 38.460 -0.725 0.000 1.094 215 Y HN 0.269 nan 8.280 nan 0.000 0.518 216 A N 1.439 124.009 122.820 -0.416 0.000 1.903 216 A HA -0.326 3.997 4.320 0.005 0.000 0.219 216 A C 2.218 179.735 177.584 -0.112 0.000 1.191 216 A CA 2.230 54.198 52.037 -0.114 0.000 0.638 216 A CB -0.568 18.506 19.000 0.123 0.000 0.823 216 A HN 0.488 nan 8.150 nan 0.000 0.451 217 K N -0.882 119.451 120.400 -0.110 0.000 2.127 217 K HA -0.230 4.093 4.320 0.005 0.000 0.208 217 K C 0.590 177.130 176.600 -0.100 0.000 1.047 217 K CA 1.985 58.227 56.287 -0.075 0.000 0.927 217 K CB -0.185 32.271 32.500 -0.074 0.000 0.716 217 K HN 0.479 nan 8.250 nan 0.000 0.450 218 D N -0.630 119.645 120.400 -0.209 0.000 2.369 218 D HA 0.035 4.678 4.640 0.005 0.000 0.211 218 D C -0.129 176.133 176.300 -0.062 0.000 1.077 218 D CA -0.023 53.879 54.000 -0.164 0.000 0.842 218 D CB 0.101 40.754 40.800 -0.244 0.000 0.947 218 D HN 0.006 nan 8.370 nan 0.000 0.509 219 F N 2.424 122.397 119.950 0.039 0.000 2.589 219 F HA 0.029 4.558 4.527 0.003 0.000 0.352 219 F C 1.367 177.180 175.800 0.022 0.000 1.168 219 F CA -0.989 57.039 58.000 0.046 0.000 1.353 219 F CB 0.194 39.224 39.000 0.049 0.000 1.116 219 F HN -0.097 nan 8.300 nan 0.000 0.608 220 D N 3.054 123.606 120.400 0.253 0.000 2.354 220 D HA 0.197 4.841 4.640 0.005 0.000 0.247 220 D C -1.880 174.442 176.300 0.036 0.000 1.138 220 D CA -1.424 52.635 54.000 0.099 0.000 0.958 220 D CB 0.705 41.537 40.800 0.053 0.000 1.144 220 D HN 0.191 nan 8.370 nan 0.000 0.458 221 P HA -0.221 nan 4.420 nan 0.000 0.216 221 P C 1.243 178.313 177.300 -0.384 0.000 1.150 221 P CA 1.719 64.773 63.100 -0.076 0.000 0.837 221 P CB -0.151 31.588 31.700 0.065 0.000 0.786 222 A N 0.108 122.574 122.820 -0.591 0.000 1.917 222 A HA -0.151 4.173 4.320 0.005 0.000 0.219 222 A C 2.522 179.835 177.584 -0.451 0.000 1.182 222 A CA 2.145 53.665 52.037 -0.862 0.000 0.633 222 A CB -1.673 16.912 19.000 -0.692 0.000 0.819 222 A HN 0.116 nan 8.150 nan 0.000 0.448 223 V N -0.600 119.186 119.914 -0.213 0.000 2.548 223 V HA -0.156 3.967 4.120 0.005 0.000 0.249 223 V C 2.677 178.692 176.094 -0.132 0.000 1.055 223 V CA 2.247 64.500 62.300 -0.079 0.000 1.065 223 V CB -0.884 30.874 31.823 -0.108 0.000 0.681 223 V HN 0.625 nan 8.190 nan 0.000 0.462 224 T N -0.597 113.891 114.554 -0.110 0.000 2.777 224 T HA -0.211 4.142 4.350 0.005 0.000 0.266 224 T C 1.851 176.523 174.700 -0.047 0.000 1.040 224 T CA 1.691 63.766 62.100 -0.041 0.000 1.141 224 T CB -0.120 68.772 68.868 0.041 0.000 0.868 224 T HN 0.588 nan 8.240 nan 0.000 0.444 225 E N -0.214 119.939 120.200 -0.079 0.000 2.077 225 E HA -0.169 4.184 4.350 0.005 0.000 0.193 225 E C 2.002 178.573 176.600 -0.049 0.000 0.989 225 E CA 0.902 57.273 56.400 -0.048 0.000 0.800 225 E CB -0.205 29.469 29.700 -0.042 0.000 0.746 225 E HN 0.580 nan 8.360 nan 0.000 0.452 226 Y N 1.367 121.573 120.300 -0.158 0.000 2.081 226 Y HA -0.269 4.284 4.550 0.006 0.000 0.280 226 Y C 2.070 177.848 175.900 -0.203 0.000 1.163 226 Y CA 1.797 59.815 58.100 -0.138 0.000 1.135 226 Y CB -0.225 38.212 38.460 -0.038 0.000 0.970 226 Y HN 0.101 nan 8.280 nan 0.000 0.498 227 I N 0.454 120.916 120.570 -0.179 0.000 2.335 227 I HA -0.305 3.868 4.170 0.005 0.000 0.251 227 I C 2.234 178.147 176.117 -0.340 0.000 1.129 227 I CA 1.336 62.420 61.300 -0.358 0.000 1.402 227 I CB -1.422 36.464 38.000 -0.191 0.000 1.069 227 I HN 0.414 nan 8.210 nan 0.000 0.424 228 Q N 0.755 120.457 119.800 -0.165 0.000 2.084 228 Q HA -0.126 4.218 4.340 0.005 0.000 0.202 228 Q C 2.258 178.227 176.000 -0.051 0.000 0.978 228 Q CA 1.192 56.986 55.803 -0.014 0.000 0.844 228 Q CB -0.317 28.437 28.738 0.027 0.000 0.898 228 Q HN 0.542 nan 8.270 nan 0.000 0.426 229 R N 0.580 120.958 120.500 -0.204 0.000 2.285 229 R HA -0.048 4.295 4.340 0.005 0.000 0.213 229 R C 1.678 177.758 176.300 -0.367 0.000 1.068 229 R CA 0.556 56.518 56.100 -0.231 0.000 1.004 229 R CB 0.105 30.244 30.300 -0.269 0.000 0.873 229 R HN 0.078 nan 8.270 nan 0.000 0.467 230 K N 0.946 121.012 120.400 -0.556 0.000 2.166 230 K HA 0.035 4.358 4.320 0.005 0.000 0.201 230 K C 1.737 178.107 176.600 -0.384 0.000 1.052 230 K CA 0.920 56.826 56.287 -0.635 0.000 0.969 230 K CB 0.103 31.954 32.500 -1.081 0.000 0.761 230 K HN 0.142 nan 8.250 nan 0.000 0.459 231 K N -0.094 120.044 120.400 -0.437 0.000 2.167 231 K HA 0.058 4.381 4.320 0.005 0.000 0.203 231 K C 0.098 176.166 176.600 -0.885 0.000 1.052 231 K CA 0.787 56.700 56.287 -0.622 0.000 0.956 231 K CB 0.104 32.150 32.500 -0.756 0.000 0.735 231 K HN 0.001 nan 8.250 nan 0.000 0.451 232 F N 1.948 121.844 119.950 -0.090 0.000 2.584 232 F HA 0.242 4.773 4.527 0.007 0.000 0.328 232 F C -2.406 173.352 175.800 -0.071 0.000 1.407 232 F CA -2.864 55.100 58.000 -0.059 0.000 1.145 232 F CB 0.662 39.630 39.000 -0.052 0.000 1.440 232 F HN -0.189 nan 8.300 nan 0.000 0.580 233 P HA -0.062 nan 4.420 nan 0.000 0.260 233 P C -1.810 175.511 177.300 0.034 0.000 1.172 233 P CA -0.664 62.440 63.100 0.008 0.000 0.760 233 P CB 0.927 32.647 31.700 0.034 0.000 0.773 234 P HA -0.193 nan 4.420 nan 0.000 0.217 234 P C 0.570 177.883 177.300 0.022 0.000 1.148 234 P CA 1.647 64.757 63.100 0.017 0.000 0.828 234 P CB -0.004 31.698 31.700 0.003 0.000 0.783 235 D N -1.413 119.001 120.400 0.025 0.000 2.722 235 D HA -0.008 4.635 4.640 0.005 0.000 0.239 235 D C 0.345 176.662 176.300 0.029 0.000 1.249 235 D CA -0.861 53.155 54.000 0.025 0.000 0.830 235 D CB -1.255 39.562 40.800 0.027 0.000 1.025 235 D HN -0.086 nan 8.370 nan 0.000 0.486 236 N N 1.172 119.892 118.700 0.034 0.000 2.666 236 N HA -0.231 4.512 4.740 0.005 0.000 0.249 236 N C 0.062 175.591 175.510 0.032 0.000 1.063 236 N CA 0.927 53.999 53.050 0.037 0.000 0.750 236 N CB -0.799 37.707 38.487 0.032 0.000 0.992 236 N HN 0.639 nan 8.380 nan 0.000 0.542 237 S N -1.033 114.688 115.700 0.035 0.000 2.625 237 S HA 0.598 5.071 4.470 0.005 0.000 0.258 237 S C 0.568 175.184 174.600 0.027 0.000 1.256 237 S CA -0.105 58.114 58.200 0.031 0.000 0.983 237 S CB 1.033 64.260 63.200 0.044 0.000 1.032 237 S HN 0.430 nan 8.310 nan 0.000 0.572 238 A N 1.385 124.213 122.820 0.013 0.000 2.363 238 A HA 0.603 4.926 4.320 0.005 0.000 0.270 238 A C -2.362 175.239 177.584 0.027 0.000 1.121 238 A CA -1.571 50.466 52.037 -0.000 0.000 0.800 238 A CB -0.951 18.031 19.000 -0.030 0.000 1.052 238 A HN 0.674 nan 8.150 nan 0.000 0.493 239 P HA 0.108 nan 4.420 nan 0.000 0.267 239 P C -0.732 176.645 177.300 0.129 0.000 1.200 239 P CA 0.377 63.504 63.100 0.044 0.000 0.772 239 P CB 0.153 31.823 31.700 -0.050 0.000 0.855 240 Y N 0.474 120.762 120.300 -0.019 0.000 2.300 240 Y HA 0.437 4.989 4.550 0.004 0.000 0.328 240 Y C 1.569 177.558 175.900 0.148 0.000 1.270 240 Y CA 0.353 58.501 58.100 0.078 0.000 1.352 240 Y CB 0.177 38.723 38.460 0.143 0.000 1.286 240 Y HN 0.375 nan 8.280 nan 0.000 0.536 241 G N 0.200 109.142 108.800 0.236 0.000 2.448 241 G HA2 0.543 4.506 3.960 0.005 0.000 0.285 241 G HA3 0.543 4.506 3.960 0.005 0.000 0.285 241 G C -1.300 173.608 174.900 0.014 0.000 1.176 241 G CA -0.510 44.656 45.100 0.109 0.000 0.852 241 G HN 0.784 nan 8.290 nan 0.000 0.530 242 A N 2.016 124.754 122.820 -0.136 0.000 2.287 242 A HA 0.804 5.127 4.320 0.005 0.000 0.317 242 A C -0.037 177.418 177.584 -0.214 0.000 1.220 242 A CA -0.724 51.034 52.037 -0.465 0.000 0.835 242 A CB 0.921 19.688 19.000 -0.390 0.000 1.180 242 A HN 0.491 nan 8.150 nan 0.000 0.500 243 R N 1.592 121.984 120.500 -0.180 0.000 2.514 243 R HA 0.367 4.711 4.340 0.005 0.000 0.296 243 R C -2.273 174.086 176.300 0.098 0.000 1.012 243 R CA -0.373 55.717 56.100 -0.017 0.000 0.897 243 R CB 1.612 31.921 30.300 0.015 0.000 1.184 243 R HN 0.758 nan 8.270 nan 0.000 0.440 244 Y N 2.238 122.510 120.300 -0.046 0.000 2.315 244 Y HA 0.185 4.737 4.550 0.002 0.000 0.324 244 Y C 0.379 176.279 175.900 0.001 0.000 1.062 244 Y CA -0.446 57.650 58.100 -0.007 0.000 1.159 244 Y CB 1.452 39.896 38.460 -0.028 0.000 1.145 244 Y HN 0.317 nan 8.280 nan 0.000 0.442 245 V N 3.862 123.612 119.914 -0.274 0.000 2.599 245 V HA 0.120 4.243 4.120 0.005 0.000 0.245 245 V C 1.563 177.480 176.094 -0.294 0.000 1.046 245 V CA 1.871 64.046 62.300 -0.209 0.000 1.065 245 V CB -0.262 31.455 31.823 -0.176 0.000 0.703 245 V HN 1.213 nan 8.190 nan 0.000 0.464 246 G N 0.006 108.408 108.800 -0.665 0.000 2.179 246 G HA2 -0.209 3.755 3.960 0.005 0.000 0.220 246 G HA3 -0.209 3.755 3.960 0.005 0.000 0.220 246 G C 0.373 175.143 174.900 -0.217 0.000 0.990 246 G CA 0.280 45.111 45.100 -0.449 0.000 0.646 246 G HN 0.643 nan 8.290 nan 0.000 0.517 247 S N 0.136 115.692 115.700 -0.240 0.000 2.774 247 S HA 0.570 5.043 4.470 0.005 0.000 0.297 247 S C 1.351 175.827 174.600 -0.207 0.000 1.143 247 S CA 0.573 58.688 58.200 -0.142 0.000 1.090 247 S CB 0.738 63.875 63.200 -0.104 0.000 1.019 247 S HN 0.747 nan 8.310 nan 0.000 0.482 248 M N 5.535 125.042 119.600 -0.156 0.000 2.308 248 M HA -0.167 4.316 4.480 0.005 0.000 0.257 248 M C 1.241 177.301 176.300 -0.400 0.000 1.070 248 M CA 2.713 57.850 55.300 -0.272 0.000 1.080 248 M CB -0.800 31.727 32.600 -0.122 0.000 1.274 248 M HN 0.558 nan 8.290 nan 0.000 0.434 249 V N 0.824 120.547 119.914 -0.319 0.000 2.439 249 V HA -0.324 3.799 4.120 0.005 0.000 0.253 249 V C 2.649 178.520 176.094 -0.372 0.000 1.074 249 V CA 2.114 64.160 62.300 -0.424 0.000 1.076 249 V CB -1.763 29.876 31.823 -0.306 0.000 0.664 249 V HN 0.748 nan 8.190 nan 0.000 0.461 250 A N -0.729 121.928 122.820 -0.273 0.000 1.887 250 A HA -0.118 4.205 4.320 0.005 0.000 0.212 250 A C 2.028 179.472 177.584 -0.234 0.000 1.198 250 A CA 1.211 53.133 52.037 -0.193 0.000 0.628 250 A CB -0.417 18.496 19.000 -0.145 0.000 0.847 250 A HN 0.501 nan 8.150 nan 0.000 0.449 251 D N -0.042 120.146 120.400 -0.354 0.000 2.218 251 D HA -0.084 4.559 4.640 0.005 0.000 0.204 251 D C 1.931 177.941 176.300 -0.482 0.000 0.976 251 D CA 1.274 55.034 54.000 -0.400 0.000 0.853 251 D CB 0.035 40.528 40.800 -0.512 0.000 0.939 251 D HN 0.250 nan 8.370 nan 0.000 0.481 252 V N 0.274 119.846 119.914 -0.569 0.000 2.446 252 V HA -0.166 3.958 4.120 0.005 0.000 0.244 252 V C 2.249 178.186 176.094 -0.263 0.000 1.039 252 V CA 1.173 63.199 62.300 -0.457 0.000 1.045 252 V CB -0.415 31.104 31.823 -0.508 0.000 0.681 252 V HN 0.162 nan 8.190 nan 0.000 0.459 253 H N 0.554 119.422 119.070 -0.338 0.000 2.389 253 H HA -0.092 4.466 4.556 0.004 0.000 0.299 253 H C 2.429 177.657 175.328 -0.168 0.000 1.081 253 H CA 1.936 57.885 56.048 -0.166 0.000 1.345 253 H CB -0.043 29.657 29.762 -0.102 0.000 1.393 253 H HN 0.163 nan 8.280 nan 0.000 0.520 254 R N -0.516 119.840 120.500 -0.241 0.000 2.070 254 R HA -0.125 4.218 4.340 0.005 0.000 0.233 254 R C 1.964 178.137 176.300 -0.213 0.000 1.137 254 R CA 1.972 57.899 56.100 -0.288 0.000 0.945 254 R CB -0.425 29.805 30.300 -0.116 0.000 0.845 254 R HN 0.381 nan 8.270 nan 0.000 0.430 255 T N 1.857 116.339 114.554 -0.120 0.000 2.699 255 T HA -0.195 4.158 4.350 0.005 0.000 0.268 255 T C 1.661 176.321 174.700 -0.065 0.000 1.036 255 T CA 1.440 63.519 62.100 -0.035 0.000 1.147 255 T CB -0.235 68.629 68.868 -0.006 0.000 0.862 255 T HN 0.171 nan 8.240 nan 0.000 0.446 256 L N 0.750 121.891 121.223 -0.138 0.000 2.141 256 L HA 0.059 4.402 4.340 0.005 0.000 0.209 256 L C 2.251 179.011 176.870 -0.183 0.000 1.094 256 L CA 1.328 56.093 54.840 -0.125 0.000 0.763 256 L CB -0.301 41.705 42.059 -0.088 0.000 0.908 256 L HN 0.064 nan 8.230 nan 0.000 0.437 257 V N -1.592 118.117 119.914 -0.341 0.000 2.500 257 V HA -0.133 3.990 4.120 0.005 0.000 0.243 257 V C 1.663 177.685 176.094 -0.120 0.000 1.039 257 V CA 1.066 63.154 62.300 -0.354 0.000 1.053 257 V CB -0.460 30.956 31.823 -0.678 0.000 0.695 257 V HN 0.377 nan 8.190 nan 0.000 0.463 258 Y N 0.549 120.786 120.300 -0.104 0.000 2.458 258 Y HA 0.556 5.109 4.550 0.005 0.000 0.256 258 Y C 1.375 177.251 175.900 -0.039 0.000 1.159 258 Y CA -0.152 57.910 58.100 -0.063 0.000 1.261 258 Y CB -0.286 38.141 38.460 -0.054 0.000 1.119 258 Y HN 0.310 nan 8.280 nan 0.000 0.524 259 G N -0.332 108.533 108.800 0.109 0.000 2.760 259 G HA2 0.326 4.289 3.960 0.005 0.000 0.246 259 G HA3 0.326 4.289 3.960 0.005 0.000 0.246 259 G C 0.167 175.136 174.900 0.115 0.000 1.359 259 G CA -0.303 44.847 45.100 0.085 0.000 0.861 259 G HN 1.148 nan 8.290 nan 0.000 0.541 260 G N -1.412 107.471 108.800 0.138 0.000 2.384 260 G HA2 0.438 4.402 3.960 0.005 0.000 0.204 260 G HA3 0.438 4.402 3.960 0.005 0.000 0.204 260 G C -0.527 174.499 174.900 0.209 0.000 1.237 260 G CA 0.169 45.396 45.100 0.212 0.000 1.060 260 G HN 2.289 nan 8.290 nan 0.000 0.514 261 I N -0.870 119.846 120.570 0.243 0.000 2.752 261 I HA 0.727 4.900 4.170 0.005 0.000 0.295 261 I C -1.614 174.640 176.117 0.228 0.000 1.219 261 I CA -1.193 60.222 61.300 0.192 0.000 1.030 261 I CB 1.865 39.962 38.000 0.161 0.000 1.259 261 I HN 0.779 nan 8.210 nan 0.000 0.423 262 F N 7.980 127.933 119.950 0.004 0.000 2.467 262 F HA 0.726 5.255 4.527 0.003 0.000 0.336 262 F C -1.826 173.944 175.800 -0.050 0.000 1.123 262 F CA -0.676 57.329 58.000 0.009 0.000 0.964 262 F CB 1.330 40.337 39.000 0.012 0.000 1.136 262 F HN 0.184 nan 8.300 nan 0.000 0.447 263 L N 6.986 127.761 121.223 -0.746 0.000 2.365 263 L HA 0.427 4.770 4.340 0.005 0.000 0.273 263 L C -1.491 174.950 176.870 -0.716 0.000 1.000 263 L CA -0.722 53.715 54.840 -0.671 0.000 0.819 263 L CB 1.791 43.576 42.059 -0.456 0.000 1.284 263 L HN 0.566 nan 8.230 nan 0.000 0.418 264 Y N 4.265 124.273 120.300 -0.486 0.000 2.542 264 Y HA 0.360 4.914 4.550 0.007 0.000 0.316 264 Y C -2.648 173.205 175.900 -0.077 0.000 1.107 264 Y CA -2.257 55.711 58.100 -0.220 0.000 1.233 264 Y CB 0.842 39.201 38.460 -0.168 0.000 1.111 264 Y HN 0.386 nan 8.280 nan 0.000 0.613 265 P HA 0.380 nan 4.420 nan 0.000 0.276 265 P C -0.364 177.113 177.300 0.295 0.000 1.261 265 P CA -0.307 62.911 63.100 0.197 0.000 0.800 265 P CB 1.417 33.218 31.700 0.168 0.000 1.066 266 A N 1.571 124.531 122.820 0.234 0.000 2.407 266 A HA 0.358 4.682 4.320 0.005 0.000 0.248 266 A C 0.603 178.315 177.584 0.213 0.000 1.082 266 A CA 0.136 52.293 52.037 0.200 0.000 0.785 266 A CB -0.839 18.250 19.000 0.148 0.000 1.020 266 A HN 0.824 nan 8.150 nan 0.000 0.489 267 N N 0.492 119.285 118.700 0.155 0.000 3.628 267 N HA 0.211 4.954 4.740 0.005 0.000 0.321 267 N C 0.653 176.161 175.510 -0.003 0.000 1.482 267 N CA -0.073 53.024 53.050 0.078 0.000 0.637 267 N CB 0.225 38.728 38.487 0.026 0.000 3.164 267 N HN 0.403 nan 8.380 nan 0.000 0.551 268 K N 0.092 120.432 120.400 -0.101 0.000 2.217 268 K HA 0.035 4.358 4.320 0.005 0.000 0.202 268 K C 1.611 178.166 176.600 -0.074 0.000 1.051 268 K CA 0.946 57.170 56.287 -0.104 0.000 0.952 268 K CB -0.068 32.325 32.500 -0.177 0.000 0.736 268 K HN 0.404 nan 8.250 nan 0.000 0.453 269 K N -0.144 120.214 120.400 -0.070 0.000 2.032 269 K HA -0.056 4.267 4.320 0.005 0.000 0.209 269 K C -0.408 176.193 176.600 0.002 0.000 1.048 269 K CA 1.074 57.347 56.287 -0.023 0.000 0.927 269 K CB 0.111 32.626 32.500 0.026 0.000 0.712 269 K HN 0.010 nan 8.250 nan 0.000 0.441 270 S N -2.164 113.547 115.700 0.020 0.000 2.756 270 S HA 0.095 4.568 4.470 0.005 0.000 0.295 270 S C -2.778 171.849 174.600 0.046 0.000 0.945 270 S CA -0.917 57.298 58.200 0.026 0.000 0.838 270 S CB 1.387 64.599 63.200 0.020 0.000 1.042 270 S HN -0.094 nan 8.310 nan 0.000 0.467 271 P HA 0.038 nan 4.420 nan 0.000 0.240 271 P C 0.372 177.710 177.300 0.062 0.000 1.186 271 P CA 0.998 64.136 63.100 0.063 0.000 0.755 271 P CB -0.277 31.456 31.700 0.053 0.000 0.870 272 N N -1.586 117.142 118.700 0.047 0.000 2.322 272 N HA 0.198 4.941 4.740 0.005 0.000 0.181 272 N C 0.888 176.416 175.510 0.030 0.000 1.088 272 N CA 0.328 53.398 53.050 0.033 0.000 0.885 272 N CB 0.379 38.875 38.487 0.016 0.000 1.013 272 N HN 0.085 nan 8.380 nan 0.000 0.472 273 G N 1.272 110.103 108.800 0.051 0.000 2.582 273 G HA2 -0.224 3.740 3.960 0.005 0.000 0.222 273 G HA3 -0.224 3.740 3.960 0.005 0.000 0.222 273 G C -0.071 174.818 174.900 -0.018 0.000 1.311 273 G CA -0.249 44.881 45.100 0.051 0.000 0.915 273 G HN 0.070 nan 8.290 nan 0.000 0.528 274 K N -0.837 119.459 120.400 -0.173 0.000 2.344 274 K HA 0.282 4.605 4.320 0.005 0.000 0.200 274 K C 1.425 177.854 176.600 -0.284 0.000 1.132 274 K CA 0.110 56.237 56.287 -0.265 0.000 0.935 274 K CB -0.108 32.093 32.500 -0.500 0.000 1.089 274 K HN 0.527 nan 8.250 nan 0.000 0.496 275 L N 3.857 124.853 121.223 -0.378 0.000 2.461 275 L HA 0.127 4.470 4.340 0.005 0.000 0.272 275 L C 0.507 177.292 176.870 -0.142 0.000 1.197 275 L CA -0.223 54.490 54.840 -0.211 0.000 0.836 275 L CB 0.390 42.362 42.059 -0.144 0.000 1.105 275 L HN 0.059 nan 8.230 nan 0.000 0.477 276 R N 2.459 122.869 120.500 -0.150 0.000 2.308 276 R HA 0.108 4.451 4.340 0.005 0.000 0.305 276 R C 0.763 176.898 176.300 -0.275 0.000 1.053 276 R CA -0.522 55.428 56.100 -0.250 0.000 0.957 276 R CB 1.193 31.224 30.300 -0.448 0.000 1.022 276 R HN 0.533 nan 8.270 nan 0.000 0.461 277 L N 3.900 124.990 121.223 -0.222 0.000 2.056 277 L HA -0.110 4.233 4.340 0.005 0.000 0.207 277 L C 1.945 178.721 176.870 -0.156 0.000 1.078 277 L CA 1.633 56.384 54.840 -0.147 0.000 0.749 277 L CB -0.239 41.766 42.059 -0.090 0.000 0.901 277 L HN 0.631 nan 8.230 nan 0.000 0.433 278 L N -0.913 120.156 121.223 -0.256 0.000 2.017 278 L HA -0.213 4.130 4.340 0.005 0.000 0.208 278 L C 1.880 178.731 176.870 -0.031 0.000 1.073 278 L CA 1.852 56.614 54.840 -0.130 0.000 0.745 278 L CB -0.520 41.459 42.059 -0.133 0.000 0.894 278 L HN 0.550 nan 8.230 nan 0.000 0.432 279 Y N -3.520 116.794 120.300 0.024 0.000 2.612 279 Y HA 0.370 4.923 4.550 0.005 0.000 0.250 279 Y C 1.431 177.342 175.900 0.018 0.000 1.175 279 Y CA -0.576 57.538 58.100 0.023 0.000 1.205 279 Y CB -0.244 38.214 38.460 -0.005 0.000 1.201 279 Y HN 0.070 nan 8.280 nan 0.000 0.532 280 E N -0.507 119.684 120.200 -0.016 0.000 3.100 280 E HA 0.066 4.419 4.350 0.005 0.000 0.191 280 E C 1.391 177.986 176.600 -0.009 0.000 1.097 280 E CA 0.684 57.093 56.400 0.014 0.000 1.339 280 E CB -0.251 29.447 29.700 -0.003 0.000 1.330 280 E HN 0.318 nan 8.360 nan 0.000 0.511 281 C N 1.617 120.899 119.300 -0.031 0.000 2.473 281 C HA -0.066 4.397 4.460 0.005 0.000 0.279 281 C C 2.426 177.432 174.990 0.026 0.000 1.250 281 C CA 1.085 60.104 59.018 0.003 0.000 1.713 281 C CB -1.306 26.427 27.740 -0.011 0.000 2.066 281 C HN 0.470 nan 8.230 nan 0.000 0.474 282 N N 1.146 119.866 118.700 0.033 0.000 2.021 282 N HA -0.162 4.581 4.740 0.005 0.000 0.198 282 N C -1.012 174.535 175.510 0.063 0.000 1.041 282 N CA 1.736 54.831 53.050 0.075 0.000 0.862 282 N CB -1.080 37.481 38.487 0.124 0.000 1.048 282 N HN 0.421 nan 8.380 nan 0.000 0.427 283 P HA -0.187 nan 4.420 nan 0.000 0.213 283 P C 1.339 178.666 177.300 0.046 0.000 1.176 283 P CA 1.387 64.462 63.100 -0.042 0.000 0.919 283 P CB 0.025 31.673 31.700 -0.087 0.000 0.791 284 M N -0.833 118.782 119.600 0.024 0.000 2.088 284 M HA -0.191 4.292 4.480 0.005 0.000 0.256 284 M C 2.196 178.537 176.300 0.068 0.000 1.071 284 M CA 2.317 57.632 55.300 0.025 0.000 1.097 284 M CB -2.343 30.245 32.600 -0.021 0.000 1.315 284 M HN -0.090 nan 8.290 nan 0.000 0.406 285 A N -0.887 121.978 122.820 0.075 0.000 1.892 285 A HA -0.255 4.069 4.320 0.005 0.000 0.218 285 A C 2.227 179.876 177.584 0.109 0.000 1.188 285 A CA 1.981 54.067 52.037 0.081 0.000 0.631 285 A CB -1.355 17.693 19.000 0.079 0.000 0.822 285 A HN 0.563 nan 8.150 nan 0.000 0.447 286 Y N 0.271 120.574 120.300 0.005 0.000 2.181 286 Y HA -0.158 4.395 4.550 0.005 0.000 0.288 286 Y C 2.385 178.285 175.900 0.001 0.000 1.146 286 Y CA 1.887 59.988 58.100 0.003 0.000 1.164 286 Y CB -0.172 38.280 38.460 -0.014 0.000 0.982 286 Y HN 0.080 nan 8.280 nan 0.000 0.515 287 V N -0.026 119.999 119.914 0.185 0.000 2.307 287 V HA -0.338 3.785 4.120 0.005 0.000 0.245 287 V C 2.403 178.508 176.094 0.019 0.000 1.045 287 V CA 1.878 64.239 62.300 0.101 0.000 1.024 287 V CB -0.598 31.317 31.823 0.153 0.000 0.651 287 V HN 0.416 nan 8.190 nan 0.000 0.449 288 M N -0.307 119.310 119.600 0.029 0.000 2.065 288 M HA -0.211 4.272 4.480 0.005 0.000 0.259 288 M C 2.199 178.483 176.300 -0.028 0.000 1.069 288 M CA 1.874 57.178 55.300 0.007 0.000 1.110 288 M CB -1.189 31.422 32.600 0.018 0.000 1.328 288 M HN 0.458 nan 8.290 nan 0.000 0.405 289 E N -0.421 119.746 120.200 -0.054 0.000 2.106 289 E HA -0.148 4.205 4.350 0.005 0.000 0.192 289 E C 1.745 178.267 176.600 -0.129 0.000 0.984 289 E CA 0.654 57.003 56.400 -0.086 0.000 0.806 289 E CB -0.029 29.615 29.700 -0.094 0.000 0.750 289 E HN 0.304 nan 8.360 nan 0.000 0.458 290 K N 0.034 120.314 120.400 -0.200 0.000 2.555 290 K HA 0.047 4.370 4.320 0.005 0.000 0.193 290 K C 0.902 177.448 176.600 -0.091 0.000 1.032 290 K CA 0.298 56.470 56.287 -0.191 0.000 1.004 290 K CB 0.600 32.935 32.500 -0.276 0.000 0.804 290 K HN 0.029 nan 8.250 nan 0.000 0.496 291 A N -0.568 122.214 122.820 -0.064 0.000 2.589 291 A HA 0.468 4.791 4.320 0.005 0.000 0.283 291 A C 1.144 178.712 177.584 -0.026 0.000 1.187 291 A CA 0.456 52.471 52.037 -0.036 0.000 0.957 291 A CB 0.177 19.162 19.000 -0.024 0.000 1.175 291 A HN 0.258 nan 8.150 nan 0.000 0.532 292 G N -0.953 107.828 108.800 -0.031 0.000 2.253 292 G HA2 -0.130 3.833 3.960 0.005 0.000 0.251 292 G HA3 -0.130 3.833 3.960 0.005 0.000 0.251 292 G C 1.001 175.896 174.900 -0.009 0.000 0.998 292 G CA 0.371 45.461 45.100 -0.017 0.000 0.621 292 G HN 1.475 nan 8.290 nan 0.000 0.524 293 G N -0.691 108.104 108.800 -0.008 0.000 2.570 293 G HA2 0.600 4.563 3.960 0.005 0.000 0.276 293 G HA3 0.600 4.563 3.960 0.005 0.000 0.276 293 G C -0.032 174.868 174.900 0.001 0.000 1.346 293 G CA 0.024 45.127 45.100 0.004 0.000 1.034 293 G HN 0.521 nan 8.290 nan 0.000 0.512 294 M N -0.631 118.974 119.600 0.008 0.000 2.501 294 M HA 0.566 5.050 4.480 0.005 0.000 0.293 294 M C -0.846 175.454 176.300 0.001 0.000 1.192 294 M CA -0.683 54.619 55.300 0.003 0.000 0.886 294 M CB 2.884 35.487 32.600 0.005 0.000 1.710 294 M HN 0.622 nan 8.290 nan 0.000 0.457 295 A N 1.661 124.481 122.820 -0.001 0.000 2.446 295 A HA 0.757 5.080 4.320 0.005 0.000 0.282 295 A C -0.873 176.703 177.584 -0.014 0.000 1.102 295 A CA -0.537 51.499 52.037 -0.002 0.000 0.737 295 A CB 1.637 20.651 19.000 0.022 0.000 1.212 295 A HN 0.719 nan 8.150 nan 0.000 0.434 296 T N 0.110 114.639 114.554 -0.042 0.000 2.887 296 T HA 0.637 4.990 4.350 0.005 0.000 0.292 296 T C 0.808 175.467 174.700 -0.068 0.000 1.087 296 T CA 0.464 62.533 62.100 -0.052 0.000 1.009 296 T CB 1.492 70.323 68.868 -0.062 0.000 1.203 296 T HN 1.104 nan 8.240 nan 0.000 0.518 297 T N -0.735 113.779 114.554 -0.067 0.000 3.174 297 T HA 0.478 4.832 4.350 0.005 0.000 0.269 297 T C 1.539 176.172 174.700 -0.111 0.000 1.017 297 T CA 0.686 62.752 62.100 -0.057 0.000 0.899 297 T CB -0.146 68.707 68.868 -0.026 0.000 1.077 297 T HN 1.342 nan 8.240 nan 0.000 0.552 298 G N 2.610 111.288 108.800 -0.203 0.000 2.550 298 G HA2 -0.366 3.597 3.960 0.005 0.000 0.233 298 G HA3 -0.366 3.597 3.960 0.005 0.000 0.233 298 G C 1.010 175.581 174.900 -0.547 0.000 1.170 298 G CA 0.550 45.307 45.100 -0.573 0.000 0.693 298 G HN 0.560 nan 8.290 nan 0.000 0.512 299 K N 1.349 121.612 120.400 -0.228 0.000 2.323 299 K HA 0.319 4.642 4.320 0.005 0.000 0.197 299 K C 0.736 177.307 176.600 -0.048 0.000 1.043 299 K CA 1.187 57.427 56.287 -0.079 0.000 0.997 299 K CB 0.312 32.820 32.500 0.013 0.000 0.807 299 K HN 0.817 nan 8.250 nan 0.000 0.497 300 E N -0.878 119.289 120.200 -0.056 0.000 2.392 300 E HA 0.385 4.739 4.350 0.005 0.000 0.281 300 E C -1.608 174.978 176.600 -0.025 0.000 1.088 300 E CA -1.038 55.346 56.400 -0.028 0.000 0.850 300 E CB 0.572 30.267 29.700 -0.008 0.000 1.267 300 E HN -0.040 nan 8.360 nan 0.000 0.438 301 A N 1.471 124.285 122.820 -0.011 0.000 2.566 301 A HA 0.150 4.473 4.320 0.005 0.000 0.245 301 A C 1.238 178.826 177.584 0.006 0.000 1.056 301 A CA 0.057 52.093 52.037 -0.002 0.000 0.757 301 A CB 0.223 19.228 19.000 0.008 0.000 0.979 301 A HN 0.558 nan 8.150 nan 0.000 0.508 302 V N 3.561 123.480 119.914 0.008 0.000 2.324 302 V HA -0.286 3.838 4.120 0.005 0.000 0.250 302 V C 2.312 178.428 176.094 0.038 0.000 1.060 302 V CA 2.404 64.715 62.300 0.017 0.000 1.042 302 V CB -0.735 31.101 31.823 0.022 0.000 0.650 302 V HN 0.830 nan 8.190 nan 0.000 0.450 303 L N -0.173 121.083 121.223 0.055 0.000 2.549 303 L HA -0.110 4.233 4.340 0.005 0.000 0.230 303 L C 1.404 178.313 176.870 0.066 0.000 1.162 303 L CA 0.903 55.793 54.840 0.084 0.000 0.834 303 L CB -0.501 41.621 42.059 0.104 0.000 0.947 303 L HN 0.409 nan 8.230 nan 0.000 0.452 304 D N -0.871 119.553 120.400 0.040 0.000 2.398 304 D HA 0.102 4.745 4.640 0.005 0.000 0.210 304 D C 0.481 176.792 176.300 0.018 0.000 1.094 304 D CA 0.208 54.225 54.000 0.030 0.000 0.839 304 D CB 0.836 41.650 40.800 0.022 0.000 0.963 304 D HN 0.014 nan 8.370 nan 0.000 0.506 305 V N 2.390 122.313 119.914 0.015 0.000 2.555 305 V HA 0.125 4.248 4.120 0.005 0.000 0.286 305 V C 0.758 176.849 176.094 -0.006 0.000 1.044 305 V CA -0.281 62.021 62.300 0.004 0.000 1.026 305 V CB 1.370 33.193 31.823 0.000 0.000 0.981 305 V HN -0.018 nan 8.190 nan 0.000 0.480 306 I N 7.169 127.731 120.570 -0.012 0.000 2.325 306 I HA 0.311 4.484 4.170 0.005 0.000 0.291 306 I C -2.199 173.899 176.117 -0.032 0.000 1.019 306 I CA -1.692 59.592 61.300 -0.026 0.000 1.302 306 I CB 1.387 39.375 38.000 -0.021 0.000 1.401 306 I HN 0.434 nan 8.210 nan 0.000 0.485 307 P HA 0.217 nan 4.420 nan 0.000 0.279 307 P C 0.220 177.495 177.300 -0.042 0.000 1.239 307 P CA -0.222 62.848 63.100 -0.051 0.000 0.789 307 P CB 1.203 32.859 31.700 -0.074 0.000 0.933 308 T N -0.613 113.923 114.554 -0.030 0.000 3.042 308 T HA 0.047 4.401 4.350 0.005 0.000 0.245 308 T C 0.176 174.867 174.700 -0.016 0.000 1.029 308 T CA 0.861 62.950 62.100 -0.019 0.000 1.120 308 T CB -0.021 68.842 68.868 -0.008 0.000 0.917 308 T HN 0.481 nan 8.240 nan 0.000 0.467 309 D N 0.533 120.922 120.400 -0.019 0.000 2.738 309 D HA 0.194 4.837 4.640 0.005 0.000 0.237 309 D C 1.115 177.386 176.300 -0.048 0.000 1.123 309 D CA -0.468 53.526 54.000 -0.011 0.000 0.856 309 D CB 2.004 42.817 40.800 0.022 0.000 1.552 309 D HN 0.226 nan 8.370 nan 0.000 0.480 310 I N 0.613 121.132 120.570 -0.085 0.000 2.700 310 I HA -0.103 4.070 4.170 0.005 0.000 0.261 310 I C 0.736 176.668 176.117 -0.308 0.000 1.219 310 I CA 0.931 62.116 61.300 -0.192 0.000 1.463 310 I CB -0.184 37.672 38.000 -0.240 0.000 1.092 310 I HN 0.250 nan 8.210 nan 0.000 0.452 311 H N 1.337 120.408 119.070 0.001 0.000 2.528 311 H HA 0.303 4.862 4.556 0.005 0.000 0.282 311 H C 0.162 175.448 175.328 -0.071 0.000 1.097 311 H CA -0.317 55.724 56.048 -0.012 0.000 1.121 311 H CB 0.044 29.828 29.762 0.036 0.000 1.590 311 H HN 0.526 nan 8.280 nan 0.000 0.553 312 Q N 1.696 121.486 119.800 -0.015 0.000 2.315 312 Q HA 0.040 4.383 4.340 0.005 0.000 0.289 312 Q C -0.143 175.816 176.000 -0.068 0.000 1.044 312 Q CA 0.292 56.075 55.803 -0.032 0.000 0.920 312 Q CB 0.764 29.474 28.738 -0.046 0.000 1.214 312 Q HN 0.354 nan 8.270 nan 0.000 0.392 313 R N 1.061 121.535 120.500 -0.044 0.000 2.596 313 R HA 0.801 5.144 4.340 0.005 0.000 0.267 313 R C -1.189 175.084 176.300 -0.045 0.000 1.026 313 R CA -0.367 55.699 56.100 -0.058 0.000 1.087 313 R CB 1.689 31.966 30.300 -0.039 0.000 1.132 313 R HN 0.660 nan 8.270 nan 0.000 0.531 314 A N 1.737 124.529 122.820 -0.048 0.000 2.566 314 A HA 0.510 4.833 4.320 0.005 0.000 0.297 314 A C -2.795 174.782 177.584 -0.012 0.000 1.059 314 A CA -1.628 50.395 52.037 -0.023 0.000 0.691 314 A CB 1.724 20.708 19.000 -0.027 0.000 1.282 314 A HN 0.389 nan 8.150 nan 0.000 0.401 315 P HA 0.419 nan 4.420 nan 0.000 0.276 315 P C -0.550 176.756 177.300 0.010 0.000 1.230 315 P CA -0.156 62.969 63.100 0.042 0.000 0.776 315 P CB 1.308 33.050 31.700 0.070 0.000 0.888 316 V N 2.777 122.695 119.914 0.006 0.000 2.760 316 V HA 0.727 4.850 4.120 0.005 0.000 0.309 316 V C -1.453 174.560 176.094 -0.134 0.000 1.077 316 V CA -0.857 61.425 62.300 -0.029 0.000 0.910 316 V CB 1.815 33.663 31.823 0.041 0.000 1.008 316 V HN 0.223 nan 8.190 nan 0.000 0.424 317 I N 6.957 127.412 120.570 -0.191 0.000 2.503 317 I HA 0.689 4.863 4.170 0.005 0.000 0.282 317 I C -0.618 175.391 176.117 -0.180 0.000 1.059 317 I CA -0.182 60.907 61.300 -0.351 0.000 1.081 317 I CB 1.610 39.155 38.000 -0.759 0.000 1.210 317 I HN 0.842 nan 8.210 nan 0.000 0.450 318 L N 3.746 124.941 121.223 -0.045 0.000 2.327 318 L HA 1.196 5.539 4.340 0.005 0.000 0.258 318 L C 0.227 177.131 176.870 0.056 0.000 1.024 318 L CA -0.425 54.428 54.840 0.021 0.000 0.825 318 L CB 1.589 43.693 42.059 0.075 0.000 1.386 318 L HN 0.697 nan 8.230 nan 0.000 0.417 319 G N -0.752 108.075 108.800 0.045 0.000 2.347 319 G HA2 0.195 4.158 3.960 0.005 0.000 0.224 319 G HA3 0.195 4.158 3.960 0.005 0.000 0.224 319 G C -1.233 173.698 174.900 0.052 0.000 1.318 319 G CA -0.355 44.782 45.100 0.062 0.000 1.016 319 G HN 0.804 nan 8.290 nan 0.000 0.469 320 S N 2.468 118.211 115.700 0.072 0.000 2.560 320 S HA 0.343 4.816 4.470 0.005 0.000 0.284 320 S C -1.256 173.383 174.600 0.066 0.000 1.327 320 S CA 0.123 58.364 58.200 0.069 0.000 1.055 320 S CB 1.575 64.830 63.200 0.092 0.000 0.868 320 S HN 0.410 nan 8.310 nan 0.000 0.506 321 P HA -0.143 nan 4.420 nan 0.000 0.212 321 P C 0.759 178.099 177.300 0.066 0.000 1.178 321 P CA 1.153 64.281 63.100 0.047 0.000 0.915 321 P CB 0.018 31.740 31.700 0.036 0.000 0.788 322 D N -0.900 119.545 120.400 0.076 0.000 2.172 322 D HA -0.181 4.462 4.640 0.005 0.000 0.196 322 D C 1.632 178.011 176.300 0.130 0.000 0.999 322 D CA 1.215 55.272 54.000 0.094 0.000 0.856 322 D CB -0.772 40.085 40.800 0.094 0.000 0.934 322 D HN 0.248 nan 8.370 nan 0.000 0.453 323 D N -0.339 120.152 120.400 0.151 0.000 2.097 323 D HA -0.072 4.571 4.640 0.005 0.000 0.197 323 D C 2.266 178.657 176.300 0.152 0.000 0.984 323 D CA 0.542 54.662 54.000 0.200 0.000 0.826 323 D CB -0.113 40.825 40.800 0.229 0.000 0.973 323 D HN 0.108 nan 8.370 nan 0.000 0.460 324 V N 1.612 121.576 119.914 0.083 0.000 2.358 324 V HA -0.195 3.928 4.120 0.005 0.000 0.246 324 V C 2.683 178.830 176.094 0.088 0.000 1.047 324 V CA 1.012 63.333 62.300 0.035 0.000 1.035 324 V CB -0.456 31.370 31.823 0.006 0.000 0.658 324 V HN 0.172 nan 8.190 nan 0.000 0.452 325 L N -0.165 121.109 121.223 0.086 0.000 2.083 325 L HA -0.217 4.126 4.340 0.005 0.000 0.209 325 L C 2.580 179.512 176.870 0.103 0.000 1.083 325 L CA 1.907 56.796 54.840 0.081 0.000 0.752 325 L CB -0.555 41.544 42.059 0.067 0.000 0.899 325 L HN 0.431 nan 8.230 nan 0.000 0.433 326 E N 0.134 120.423 120.200 0.147 0.000 2.077 326 E HA -0.275 4.078 4.350 0.005 0.000 0.193 326 E C 2.141 178.860 176.600 0.198 0.000 0.989 326 E CA 1.312 57.826 56.400 0.190 0.000 0.800 326 E CB -0.109 29.753 29.700 0.271 0.000 0.746 326 E HN 0.370 nan 8.360 nan 0.000 0.452 327 F N 1.288 121.203 119.950 -0.059 0.000 2.095 327 F HA -0.180 4.350 4.527 0.005 0.000 0.298 327 F C 1.890 177.635 175.800 -0.093 0.000 1.104 327 F CA 1.394 59.194 58.000 -0.332 0.000 1.232 327 F CB -0.160 38.457 39.000 -0.639 0.000 0.987 327 F HN 0.005 nan 8.300 nan 0.000 0.475 328 L N 0.129 121.377 121.223 0.042 0.000 2.131 328 L HA -0.224 4.119 4.340 0.005 0.000 0.210 328 L C 2.526 179.399 176.870 0.005 0.000 1.092 328 L CA 1.586 56.424 54.840 -0.004 0.000 0.759 328 L CB -0.773 41.308 42.059 0.037 0.000 0.903 328 L HN 0.188 nan 8.230 nan 0.000 0.435 329 K N 0.220 120.633 120.400 0.021 0.000 2.025 329 K HA -0.126 4.197 4.320 0.005 0.000 0.207 329 K C 2.056 178.671 176.600 0.023 0.000 1.049 329 K CA 1.132 57.439 56.287 0.033 0.000 0.933 329 K CB 0.096 32.626 32.500 0.049 0.000 0.714 329 K HN 0.039 nan 8.250 nan 0.000 0.438 330 V N 0.724 120.634 119.914 -0.006 0.000 2.295 330 V HA -0.257 3.866 4.120 0.005 0.000 0.246 330 V C 2.056 178.123 176.094 -0.044 0.000 1.049 330 V CA 1.850 64.144 62.300 -0.010 0.000 1.024 330 V CB -0.626 31.167 31.823 -0.049 0.000 0.648 330 V HN 0.369 nan 8.190 nan 0.000 0.447 331 Y N 1.140 121.226 120.300 -0.356 0.000 2.151 331 Y HA -0.316 4.237 4.550 0.005 0.000 0.284 331 Y C 2.548 178.387 175.900 -0.102 0.000 1.166 331 Y CA 2.383 60.279 58.100 -0.341 0.000 1.163 331 Y CB -0.081 38.103 38.460 -0.460 0.000 0.974 331 Y HN 0.358 nan 8.280 nan 0.000 0.511 332 E N -0.200 120.067 120.200 0.111 0.000 2.106 332 E HA -0.217 4.136 4.350 0.005 0.000 0.192 332 E C 2.052 178.663 176.600 0.017 0.000 0.984 332 E CA 1.038 57.483 56.400 0.075 0.000 0.806 332 E CB -0.162 29.583 29.700 0.074 0.000 0.750 332 E HN 0.362 nan 8.360 nan 0.000 0.458 333 K N 0.414 120.836 120.400 0.036 0.000 2.442 333 K HA -0.164 4.159 4.320 0.005 0.000 0.199 333 K C 0.828 177.349 176.600 -0.132 0.000 1.044 333 K CA 1.159 57.436 56.287 -0.017 0.000 0.941 333 K CB 0.056 32.571 32.500 0.025 0.000 0.759 333 K HN 0.318 nan 8.250 nan 0.000 0.472 334 H N -0.794 118.179 119.070 -0.161 0.000 2.674 334 H HA 0.216 4.775 4.556 0.006 0.000 0.274 334 H C -0.226 174.971 175.328 -0.218 0.000 1.121 334 H CA -0.367 55.565 56.048 -0.193 0.000 1.132 334 H CB 0.962 30.575 29.762 -0.249 0.000 1.606 334 H HN -0.004 nan 8.280 nan 0.000 0.558 335 S N 0.235 115.883 115.700 -0.088 0.000 2.704 335 S HA 0.825 5.298 4.470 0.005 0.000 0.305 335 S C -0.200 174.374 174.600 -0.043 0.000 1.107 335 S CA -0.191 57.962 58.200 -0.079 0.000 0.993 335 S CB 2.244 65.423 63.200 -0.036 0.000 1.110 335 S HN 0.548 nan 8.310 nan 0.000 0.534 336 A N 0.000 122.805 122.820 -0.026 0.000 2.254 336 A HA 0.000 4.323 4.320 0.005 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.003 19.000 0.005 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486