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 2vt5_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN 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 0.000 176.323 176.300 0.039 0.000 2.045 9 D CA 0.000 54.018 54.000 0.029 0.000 0.868 9 D CB 0.000 40.820 40.800 0.034 0.000 0.688 10 V N 2.963 122.899 119.914 0.038 0.000 2.694 10 V HA 0.202 4.322 4.120 0.000 0.000 0.306 10 V C -0.233 175.906 176.094 0.075 0.000 1.054 10 V CA 0.604 62.933 62.300 0.048 0.000 1.161 10 V CB 0.569 32.417 31.823 0.041 0.000 0.916 10 V HN 0.522 nan 8.190 nan 0.000 0.490 11 N N 3.018 121.778 118.700 0.100 0.000 2.238 11 N HA 0.590 5.330 4.740 0.000 0.000 0.302 11 N C -0.557 175.077 175.510 0.207 0.000 1.072 11 N CA -0.087 53.060 53.050 0.162 0.000 0.792 11 N CB 2.433 41.043 38.487 0.205 0.000 1.425 11 N HN 0.882 nan 8.380 nan 0.000 0.478 12 T N -0.696 113.993 114.554 0.225 0.000 2.949 12 T HA 0.332 4.682 4.350 0.000 0.000 0.287 12 T C 1.277 176.115 174.700 0.230 0.000 1.034 12 T CA -0.673 61.565 62.100 0.229 0.000 1.018 12 T CB 1.153 70.100 68.868 0.132 0.000 1.135 12 T HN 0.209 nan 8.240 nan 0.000 0.532 13 L N 1.135 122.362 121.223 0.006 0.000 2.017 13 L HA 0.021 4.361 4.340 0.000 0.000 0.208 13 L C 2.586 179.375 176.870 -0.135 0.000 1.073 13 L CA 2.285 56.849 54.840 -0.459 0.000 0.745 13 L CB -1.612 39.996 42.059 -0.752 0.000 0.894 13 L HN 0.962 nan 8.230 nan 0.000 0.432 14 T N -0.260 114.265 114.554 -0.049 0.000 2.720 14 T HA -0.258 4.092 4.350 0.000 0.000 0.268 14 T C 2.005 176.721 174.700 0.027 0.000 1.037 14 T CA 1.835 63.925 62.100 -0.017 0.000 1.144 14 T CB -0.329 68.538 68.868 -0.002 0.000 0.864 14 T HN 0.370 nan 8.240 nan 0.000 0.444 15 R N -0.240 120.304 120.500 0.073 0.000 2.075 15 R HA -0.044 4.296 4.340 0.000 0.000 0.232 15 R C 2.265 178.631 176.300 0.109 0.000 1.126 15 R CA 1.206 57.356 56.100 0.083 0.000 0.963 15 R CB -0.461 29.901 30.300 0.103 0.000 0.858 15 R HN 0.406 nan 8.270 nan 0.000 0.435 16 F N 0.693 120.676 119.950 0.054 0.000 2.102 16 F HA -0.194 4.333 4.527 0.001 0.000 0.298 16 F C 1.931 177.757 175.800 0.042 0.000 1.105 16 F CA 1.545 59.601 58.000 0.094 0.000 1.239 16 F CB -0.234 38.917 39.000 0.252 0.000 0.991 16 F HN -0.185 nan 8.300 nan 0.000 0.474 17 V N 0.305 120.287 119.914 0.114 0.000 2.323 17 V HA -0.316 3.804 4.120 0.000 0.000 0.244 17 V C 2.380 178.428 176.094 -0.077 0.000 1.041 17 V CA 1.990 64.290 62.300 0.001 0.000 1.025 17 V CB -0.594 31.232 31.823 0.004 0.000 0.656 17 V HN 0.482 nan 8.190 nan 0.000 0.451 18 M N 0.446 120.015 119.600 -0.051 0.000 2.082 18 M HA -0.249 4.231 4.480 0.000 0.000 0.258 18 M C 2.099 178.353 176.300 -0.076 0.000 1.069 18 M CA 2.446 57.716 55.300 -0.051 0.000 1.102 18 M CB -0.331 32.252 32.600 -0.027 0.000 1.336 18 M HN 0.346 nan 8.290 nan 0.000 0.404 19 E N 0.158 120.293 120.200 -0.108 0.000 2.077 19 E HA -0.203 4.147 4.350 0.000 0.000 0.193 19 E C 1.803 178.301 176.600 -0.171 0.000 0.989 19 E CA 1.713 58.035 56.400 -0.131 0.000 0.800 19 E CB -0.297 29.316 29.700 -0.145 0.000 0.746 19 E HN 0.523 nan 8.360 nan 0.000 0.452 20 E N -0.229 119.812 120.200 -0.264 0.000 2.110 20 E HA -0.121 4.229 4.350 0.000 0.000 0.193 20 E C 2.026 178.559 176.600 -0.112 0.000 0.988 20 E CA 1.122 57.388 56.400 -0.224 0.000 0.804 20 E CB -0.654 28.875 29.700 -0.285 0.000 0.745 20 E HN 0.454 nan 8.360 nan 0.000 0.458 21 G N 1.246 109.992 108.800 -0.089 0.000 2.418 21 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 21 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 21 G C 1.714 176.593 174.900 -0.035 0.000 1.158 21 G CA 0.671 45.744 45.100 -0.046 0.000 0.771 21 G HN 0.212 nan 8.290 nan 0.000 0.545 22 R N 0.259 120.732 120.500 -0.045 0.000 2.075 22 R HA 0.044 4.384 4.340 0.000 0.000 0.232 22 R C 2.606 178.887 176.300 -0.031 0.000 1.126 22 R CA 1.217 57.297 56.100 -0.033 0.000 0.963 22 R CB -0.254 30.025 30.300 -0.035 0.000 0.858 22 R HN 0.249 nan 8.270 nan 0.000 0.435 23 K N 0.283 120.656 120.400 -0.044 0.000 2.113 23 K HA -0.137 4.183 4.320 0.000 0.000 0.208 23 K C 1.794 178.381 176.600 -0.022 0.000 1.047 23 K CA 1.604 57.869 56.287 -0.036 0.000 0.928 23 K CB -0.037 32.432 32.500 -0.051 0.000 0.716 23 K HN 0.182 nan 8.250 nan 0.000 0.446 24 A N 0.151 122.960 122.820 -0.019 0.000 2.308 24 A HA 0.109 4.429 4.320 0.000 0.000 0.217 24 A C 0.127 177.713 177.584 0.003 0.000 1.216 24 A CA -0.091 51.944 52.037 -0.003 0.000 0.864 24 A CB 0.031 19.033 19.000 0.003 0.000 0.902 24 A HN 0.293 nan 8.150 nan 0.000 0.499 25 R N -0.978 119.521 120.500 -0.002 0.000 3.423 25 R HA -0.155 4.185 4.340 0.000 0.000 0.271 25 R C 0.624 176.930 176.300 0.010 0.000 1.093 25 R CA 0.241 56.342 56.100 0.002 0.000 0.730 25 R CB -2.168 28.134 30.300 0.003 0.000 1.190 25 R HN 0.638 nan 8.270 nan 0.000 0.437 26 G N -0.416 108.391 108.800 0.012 0.000 2.539 26 G HA2 0.216 4.176 3.960 0.000 0.000 0.258 26 G HA3 0.216 4.176 3.960 0.000 0.000 0.258 26 G C 1.261 176.176 174.900 0.024 0.000 1.202 26 G CA 0.062 45.179 45.100 0.028 0.000 0.851 26 G HN 0.282 nan 8.290 nan 0.000 0.556 27 T N -2.155 112.421 114.554 0.036 0.000 2.915 27 T HA 0.213 4.563 4.350 0.000 0.000 0.269 27 T C 1.804 176.521 174.700 0.028 0.000 1.071 27 T CA 1.449 63.567 62.100 0.030 0.000 1.132 27 T CB -0.068 68.822 68.868 0.037 0.000 0.878 27 T HN 2.047 nan 8.240 nan 0.000 0.479 28 G N 0.220 109.043 108.800 0.039 0.000 2.229 28 G HA2 -0.180 3.780 3.960 0.000 0.000 0.189 28 G HA3 -0.180 3.780 3.960 0.000 0.000 0.189 28 G C 0.721 175.647 174.900 0.044 0.000 1.000 28 G CA 0.336 45.452 45.100 0.027 0.000 0.663 28 G HN 0.463 nan 8.290 nan 0.000 0.493 29 E N -0.458 119.800 120.200 0.097 0.000 2.051 29 E HA -0.063 4.287 4.350 0.000 0.000 0.192 29 E C 2.494 179.154 176.600 0.100 0.000 0.991 29 E CA 1.428 57.922 56.400 0.157 0.000 0.799 29 E CB -0.054 29.810 29.700 0.275 0.000 0.748 29 E HN 0.424 nan 8.360 nan 0.000 0.449 30 L N 0.958 122.200 121.223 0.032 0.000 2.131 30 L HA -0.139 4.201 4.340 0.000 0.000 0.210 30 L C 2.218 178.992 176.870 -0.159 0.000 1.092 30 L CA 1.716 56.406 54.840 -0.251 0.000 0.759 30 L CB -0.533 41.346 42.059 -0.300 0.000 0.903 30 L HN 0.038 nan 8.230 nan 0.000 0.435 31 T N -1.051 113.457 114.554 -0.077 0.000 2.737 31 T HA -0.156 4.194 4.350 0.000 0.000 0.265 31 T C 1.828 176.486 174.700 -0.071 0.000 1.038 31 T CA 1.263 63.321 62.100 -0.071 0.000 1.144 31 T CB -0.109 68.733 68.868 -0.043 0.000 0.866 31 T HN 0.375 nan 8.240 nan 0.000 0.434 32 Q N 0.550 120.326 119.800 -0.039 0.000 2.096 32 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 32 Q C 2.472 178.441 176.000 -0.051 0.000 0.982 32 Q CA 1.085 56.874 55.803 -0.024 0.000 0.850 32 Q CB -0.584 28.168 28.738 0.022 0.000 0.901 32 Q HN 0.442 nan 8.270 nan 0.000 0.422 33 L N -0.181 120.995 121.223 -0.077 0.000 2.056 33 L HA -0.105 4.235 4.340 0.000 0.000 0.207 33 L C 2.001 178.753 176.870 -0.197 0.000 1.078 33 L CA 1.599 56.365 54.840 -0.124 0.000 0.749 33 L CB -0.972 41.000 42.059 -0.145 0.000 0.901 33 L HN 0.112 nan 8.230 nan 0.000 0.433 34 L N 0.061 121.155 121.223 -0.216 0.000 2.141 34 L HA -0.129 4.211 4.340 0.000 0.000 0.209 34 L C 2.322 179.052 176.870 -0.235 0.000 1.094 34 L CA 0.911 55.591 54.840 -0.268 0.000 0.763 34 L CB -0.786 41.134 42.059 -0.231 0.000 0.908 34 L HN 0.358 nan 8.230 nan 0.000 0.437 35 N N -0.396 118.211 118.700 -0.155 0.000 2.120 35 N HA -0.142 4.598 4.740 0.000 0.000 0.188 35 N C 2.023 177.472 175.510 -0.101 0.000 1.024 35 N CA 1.576 54.560 53.050 -0.109 0.000 0.852 35 N CB -0.372 38.076 38.487 -0.065 0.000 1.003 35 N HN 0.172 nan 8.380 nan 0.000 0.424 36 S N 0.949 116.584 115.700 -0.109 0.000 2.355 36 S HA -0.038 4.432 4.470 0.000 0.000 0.222 36 S C 1.857 176.368 174.600 -0.149 0.000 1.031 36 S CA 0.341 58.480 58.200 -0.101 0.000 0.993 36 S CB -0.381 62.767 63.200 -0.087 0.000 0.859 36 S HN 0.182 nan 8.310 nan 0.000 0.453 37 L N 2.058 123.142 121.223 -0.231 0.000 2.042 37 L HA -0.110 4.230 4.340 0.000 0.000 0.210 37 L C 2.497 179.217 176.870 -0.251 0.000 1.076 37 L CA 1.762 56.408 54.840 -0.324 0.000 0.749 37 L CB -1.225 40.517 42.059 -0.529 0.000 0.893 37 L HN 0.592 nan 8.230 nan 0.000 0.432 38 C N -1.955 117.216 119.300 -0.215 0.000 2.464 38 C HA -0.037 4.424 4.460 0.000 0.000 0.278 38 C C 2.546 177.589 174.990 0.089 0.000 1.375 38 C CA 0.867 59.825 59.018 -0.100 0.000 1.761 38 C CB -1.229 26.388 27.740 -0.204 0.000 1.944 38 C HN 0.593 nan 8.230 nan 0.000 0.509 39 T N 1.457 116.017 114.554 0.011 0.000 2.746 39 T HA -0.039 4.311 4.350 0.000 0.000 0.267 39 T C 2.253 176.960 174.700 0.011 0.000 1.039 39 T CA 1.963 64.074 62.100 0.017 0.000 1.142 39 T CB -0.514 68.345 68.868 -0.014 0.000 0.866 39 T HN 0.760 nan 8.240 nan 0.000 0.444 40 A N 0.887 123.690 122.820 -0.029 0.000 1.877 40 A HA -0.050 4.270 4.320 0.000 0.000 0.216 40 A C 2.578 180.176 177.584 0.024 0.000 1.186 40 A CA 1.337 53.352 52.037 -0.037 0.000 0.620 40 A CB -1.076 17.860 19.000 -0.106 0.000 0.822 40 A HN 0.340 nan 8.150 nan 0.000 0.443 41 V N 0.267 120.226 119.914 0.076 0.000 2.332 41 V HA -0.304 3.816 4.120 0.000 0.000 0.248 41 V C 2.475 178.730 176.094 0.267 0.000 1.055 41 V CA 2.462 64.900 62.300 0.229 0.000 1.038 41 V CB -0.643 31.323 31.823 0.239 0.000 0.651 41 V HN 0.566 nan 8.190 nan 0.000 0.450 42 K N -0.066 120.453 120.400 0.198 0.000 2.097 42 K HA -0.057 4.263 4.320 0.000 0.000 0.205 42 K C 2.251 178.869 176.600 0.030 0.000 1.050 42 K CA 1.325 57.669 56.287 0.094 0.000 0.938 42 K CB -0.329 32.179 32.500 0.013 0.000 0.718 42 K HN 0.485 nan 8.250 nan 0.000 0.442 43 A N 1.371 124.200 122.820 0.015 0.000 1.929 43 A HA -0.085 4.235 4.320 0.000 0.000 0.216 43 A C 2.067 179.621 177.584 -0.051 0.000 1.176 43 A CA 1.002 53.027 52.037 -0.020 0.000 0.628 43 A CB -0.448 18.538 19.000 -0.022 0.000 0.816 43 A HN 0.133 nan 8.150 nan 0.000 0.444 44 I N -0.927 119.607 120.570 -0.061 0.000 2.142 44 I HA -0.223 3.947 4.170 0.000 0.000 0.240 44 I C 2.823 178.740 176.117 -0.334 0.000 1.078 44 I CA 1.519 62.707 61.300 -0.186 0.000 1.343 44 I CB -0.410 37.486 38.000 -0.174 0.000 1.046 44 I HN 0.391 nan 8.210 nan 0.000 0.405 45 S N 0.024 115.582 115.700 -0.236 0.000 2.374 45 S HA -0.275 4.195 4.470 0.000 0.000 0.227 45 S C 2.269 176.811 174.600 -0.097 0.000 1.037 45 S CA 2.251 60.365 58.200 -0.144 0.000 1.024 45 S CB -0.370 62.943 63.200 0.189 0.000 0.861 45 S HN 0.475 nan 8.310 nan 0.000 0.456 46 S N 0.170 115.832 115.700 -0.064 0.000 2.383 46 S HA 0.067 4.537 4.470 0.000 0.000 0.227 46 S C 1.977 176.545 174.600 -0.053 0.000 1.026 46 S CA 1.297 59.470 58.200 -0.044 0.000 0.981 46 S CB -0.580 62.600 63.200 -0.033 0.000 0.818 46 S HN 0.671 nan 8.310 nan 0.000 0.472 47 A N 0.571 123.344 122.820 -0.079 0.000 1.930 47 A HA 0.122 4.442 4.320 0.000 0.000 0.215 47 A C 2.284 179.822 177.584 -0.076 0.000 1.176 47 A CA 1.283 53.280 52.037 -0.066 0.000 0.632 47 A CB -0.830 18.128 19.000 -0.070 0.000 0.819 47 A HN 0.423 nan 8.150 nan 0.000 0.445 48 V N 0.018 119.849 119.914 -0.138 0.000 2.343 48 V HA -0.219 3.901 4.120 0.000 0.000 0.247 48 V C 2.493 178.555 176.094 -0.054 0.000 1.051 48 V CA 2.198 64.421 62.300 -0.127 0.000 1.036 48 V CB -0.728 30.938 31.823 -0.262 0.000 0.654 48 V HN 0.456 nan 8.190 nan 0.000 0.451 49 R N 0.041 120.516 120.500 -0.041 0.000 2.339 49 R HA 0.061 4.401 4.340 0.000 0.000 0.199 49 R C 0.676 176.973 176.300 -0.006 0.000 1.018 49 R CA 0.145 56.239 56.100 -0.010 0.000 1.036 49 R CB -0.157 30.143 30.300 0.000 0.000 0.899 49 R HN 0.279 nan 8.270 nan 0.000 0.473 50 K N -1.815 118.580 120.400 -0.008 0.000 3.299 50 K HA -0.148 4.172 4.320 0.000 0.000 0.284 50 K C -0.597 176.014 176.600 0.019 0.000 1.235 50 K CA 0.865 57.157 56.287 0.009 0.000 0.833 50 K CB -2.578 29.928 32.500 0.011 0.000 1.330 50 K HN 0.325 nan 8.250 nan 0.000 0.510 51 A N 0.379 123.206 122.820 0.011 0.000 2.548 51 A HA 0.422 4.742 4.320 0.000 0.000 0.247 51 A C 1.596 179.208 177.584 0.047 0.000 1.067 51 A CA 1.431 53.481 52.037 0.022 0.000 0.757 51 A CB -0.141 18.863 19.000 0.007 0.000 0.996 51 A HN 1.300 nan 8.150 nan 0.000 0.504 52 G N 1.952 110.801 108.800 0.082 0.000 2.143 52 G HA2 -0.277 3.683 3.960 0.000 0.000 0.249 52 G HA3 -0.277 3.683 3.960 0.000 0.000 0.249 52 G C 0.833 175.838 174.900 0.175 0.000 0.981 52 G CA 0.409 45.605 45.100 0.160 0.000 0.665 52 G HN 1.140 nan 8.290 nan 0.000 0.528 53 I N 0.337 120.980 120.570 0.123 0.000 2.423 53 I HA -0.052 4.118 4.170 0.000 0.000 0.254 53 I C 2.770 179.011 176.117 0.207 0.000 1.151 53 I CA 1.934 63.330 61.300 0.159 0.000 1.421 53 I CB -0.182 37.884 38.000 0.110 0.000 1.079 53 I HN 0.399 nan 8.210 nan 0.000 0.431 54 A N -0.013 122.871 122.820 0.106 0.000 1.972 54 A HA -0.255 4.065 4.320 0.000 0.000 0.219 54 A C 2.076 179.646 177.584 -0.022 0.000 1.169 54 A CA 1.512 53.563 52.037 0.024 0.000 0.635 54 A CB -0.909 18.041 19.000 -0.083 0.000 0.810 54 A HN 0.560 nan 8.150 nan 0.000 0.446 55 H N -0.636 118.481 119.070 0.079 0.000 2.389 55 H HA -0.007 4.549 4.556 -0.000 0.000 0.299 55 H C 1.968 177.318 175.328 0.036 0.000 1.081 55 H CA 1.493 57.571 56.048 0.049 0.000 1.345 55 H CB -0.182 29.596 29.762 0.026 0.000 1.393 55 H HN 0.421 nan 8.280 nan 0.000 0.520 56 L N -0.045 121.271 121.223 0.154 0.000 2.265 56 L HA -0.198 4.142 4.340 0.000 0.000 0.215 56 L C 1.316 178.075 176.870 -0.186 0.000 1.117 56 L CA 1.114 55.951 54.840 -0.005 0.000 0.782 56 L CB -0.184 41.877 42.059 0.004 0.000 0.914 56 L HN 0.217 nan 8.230 nan 0.000 0.441 57 Y N -1.107 119.193 120.300 0.001 0.000 2.507 57 Y HA 0.305 4.856 4.550 0.001 0.000 0.254 57 Y C 1.538 177.424 175.900 -0.023 0.000 1.171 57 Y CA 0.302 58.394 58.100 -0.012 0.000 1.238 57 Y CB 0.776 39.225 38.460 -0.017 0.000 1.148 57 Y HN 0.125 nan 8.280 nan 0.000 0.525 58 G N 0.213 109.040 108.800 0.046 0.000 2.148 58 G HA2 -0.280 3.680 3.960 0.000 0.000 0.203 58 G HA3 -0.280 3.680 3.960 0.000 0.000 0.203 58 G C 1.133 176.029 174.900 -0.008 0.000 0.993 58 G CA 0.288 45.397 45.100 0.015 0.000 0.661 58 G HN 0.456 nan 8.290 nan 0.000 0.518 59 I N 0.330 120.869 120.570 -0.052 0.000 2.300 59 I HA -0.070 4.100 4.170 0.000 0.000 0.252 59 I C 2.232 178.297 176.117 -0.087 0.000 1.119 59 I CA 2.243 63.477 61.300 -0.109 0.000 1.384 59 I CB 0.020 37.873 38.000 -0.244 0.000 1.062 59 I HN 0.472 nan 8.210 nan 0.000 0.426 60 A N 0.440 123.227 122.820 -0.054 0.000 2.574 60 A HA 0.516 4.836 4.320 0.000 0.000 0.283 60 A C 0.814 178.413 177.584 0.025 0.000 1.270 60 A CA 0.337 52.382 52.037 0.014 0.000 0.945 60 A CB -0.593 18.464 19.000 0.095 0.000 1.127 60 A HN 0.611 nan 8.150 nan 0.000 0.522 71 K N 2.082 122.478 120.400 -0.007 0.000 2.489 71 K HA 0.111 4.431 4.320 0.000 0.000 0.278 71 K C 0.042 176.642 176.600 -0.001 0.000 1.000 71 K CA 0.230 56.514 56.287 -0.004 0.000 1.012 71 K CB 0.552 33.049 32.500 -0.005 0.000 0.903 71 K HN 0.099 nan 8.250 nan 0.000 0.485 72 K N 3.013 123.414 120.400 0.002 0.000 2.380 72 K HA 0.014 4.334 4.320 0.000 0.000 0.267 72 K C 0.914 177.516 176.600 0.004 0.000 0.990 72 K CA 0.363 56.653 56.287 0.005 0.000 0.946 72 K CB 0.386 32.891 32.500 0.008 0.000 0.937 72 K HN 0.560 nan 8.250 nan 0.000 0.491 73 L N 1.591 122.816 121.223 0.003 0.000 2.083 73 L HA -0.237 4.104 4.340 0.000 0.000 0.209 73 L C 1.352 178.221 176.870 -0.001 0.000 1.083 73 L CA 1.475 56.310 54.840 -0.008 0.000 0.752 73 L CB -0.399 41.651 42.059 -0.016 0.000 0.899 73 L HN 0.776 nan 8.230 nan 0.000 0.433 74 D N -0.757 119.651 120.400 0.012 0.000 2.149 74 D HA -0.141 4.499 4.640 0.000 0.000 0.201 74 D C 2.049 178.366 176.300 0.028 0.000 0.972 74 D CA 0.951 54.966 54.000 0.025 0.000 0.835 74 D CB -0.790 40.028 40.800 0.029 0.000 0.966 74 D HN 0.131 nan 8.370 nan 0.000 0.476 75 V N 0.628 120.553 119.914 0.019 0.000 2.295 75 V HA -0.215 3.905 4.120 0.000 0.000 0.246 75 V C 2.528 178.633 176.094 0.019 0.000 1.049 75 V CA 1.480 63.791 62.300 0.019 0.000 1.024 75 V CB -0.750 31.080 31.823 0.011 0.000 0.648 75 V HN 0.173 nan 8.190 nan 0.000 0.447 76 L N 0.398 121.626 121.223 0.008 0.000 2.046 76 L HA -0.124 4.216 4.340 0.000 0.000 0.208 76 L C 2.498 179.369 176.870 0.002 0.000 1.077 76 L CA 2.205 57.045 54.840 -0.001 0.000 0.747 76 L CB -0.809 41.243 42.059 -0.012 0.000 0.896 76 L HN 0.275 nan 8.230 nan 0.000 0.432 77 S N -0.151 115.553 115.700 0.006 0.000 2.368 77 S HA -0.205 4.265 4.470 0.000 0.000 0.225 77 S C 1.814 176.447 174.600 0.056 0.000 1.030 77 S CA 1.533 59.743 58.200 0.018 0.000 0.999 77 S CB -0.626 62.593 63.200 0.031 0.000 0.844 77 S HN 0.619 nan 8.310 nan 0.000 0.459 78 N N 1.440 120.191 118.700 0.086 0.000 2.106 78 N HA -0.116 4.624 4.740 0.000 0.000 0.188 78 N C 1.173 176.746 175.510 0.105 0.000 1.029 78 N CA 1.536 54.678 53.050 0.152 0.000 0.848 78 N CB -0.279 38.283 38.487 0.124 0.000 1.007 78 N HN 0.159 nan 8.380 nan 0.000 0.423 79 D N 0.130 120.561 120.400 0.052 0.000 2.123 79 D HA -0.147 4.493 4.640 0.000 0.000 0.196 79 D C 2.018 178.315 176.300 -0.005 0.000 0.992 79 D CA 0.745 54.759 54.000 0.024 0.000 0.833 79 D CB -0.355 40.452 40.800 0.010 0.000 0.954 79 D HN 0.327 nan 8.370 nan 0.000 0.455 80 L N 0.239 121.452 121.223 -0.017 0.000 1.994 80 L HA -0.165 4.176 4.340 0.000 0.000 0.208 80 L C 2.602 179.416 176.870 -0.093 0.000 1.071 80 L CA 0.770 55.583 54.840 -0.045 0.000 0.745 80 L CB -0.429 41.606 42.059 -0.040 0.000 0.892 80 L HN -0.050 nan 8.230 nan 0.000 0.431 81 V N -0.785 119.045 119.914 -0.139 0.000 2.261 81 V HA -0.323 3.797 4.120 0.000 0.000 0.246 81 V C 2.599 178.500 176.094 -0.322 0.000 1.047 81 V CA 1.606 63.705 62.300 -0.334 0.000 1.015 81 V CB -0.493 30.952 31.823 -0.629 0.000 0.642 81 V HN 0.359 nan 8.190 nan 0.000 0.446 82 M N 0.251 119.764 119.600 -0.146 0.000 2.065 82 M HA -0.215 4.265 4.480 0.000 0.000 0.259 82 M C 2.152 178.423 176.300 -0.047 0.000 1.069 82 M CA 2.183 57.477 55.300 -0.012 0.000 1.110 82 M CB -1.705 30.957 32.600 0.104 0.000 1.328 82 M HN 0.496 nan 8.290 nan 0.000 0.405 83 N N -0.309 118.362 118.700 -0.049 0.000 2.188 83 N HA -0.101 4.639 4.740 0.000 0.000 0.184 83 N C 1.551 177.019 175.510 -0.069 0.000 1.018 83 N CA 1.217 54.237 53.050 -0.050 0.000 0.858 83 N CB 0.089 38.554 38.487 -0.036 0.000 0.989 83 N HN 0.085 nan 8.380 nan 0.000 0.426 84 M N 0.091 119.637 119.600 -0.089 0.000 2.132 84 M HA -0.020 4.460 4.480 0.000 0.000 0.263 84 M C 1.932 178.171 176.300 -0.102 0.000 1.065 84 M CA 1.017 56.262 55.300 -0.091 0.000 1.122 84 M CB -1.049 31.486 32.600 -0.108 0.000 1.365 84 M HN 0.247 nan 8.290 nan 0.000 0.411 85 L N -0.448 120.693 121.223 -0.136 0.000 2.017 85 L HA -0.251 4.089 4.340 0.000 0.000 0.208 85 L C 2.474 179.294 176.870 -0.083 0.000 1.073 85 L CA 1.282 56.052 54.840 -0.117 0.000 0.745 85 L CB -0.634 41.339 42.059 -0.144 0.000 0.894 85 L HN 0.288 nan 8.230 nan 0.000 0.432 86 K N 0.213 120.560 120.400 -0.088 0.000 2.001 86 K HA -0.196 4.124 4.320 0.000 0.000 0.214 86 K C 2.165 178.633 176.600 -0.220 0.000 1.050 86 K CA 2.013 58.223 56.287 -0.128 0.000 0.934 86 K CB -0.345 32.089 32.500 -0.109 0.000 0.718 86 K HN 0.343 nan 8.250 nan 0.000 0.443 87 S N 0.586 116.189 115.700 -0.163 0.000 2.547 87 S HA -0.097 4.373 4.470 0.000 0.000 0.235 87 S C 1.807 176.413 174.600 0.010 0.000 0.980 87 S CA 1.226 59.344 58.200 -0.137 0.000 0.941 87 S CB -0.345 62.836 63.200 -0.033 0.000 0.763 87 S HN 0.316 nan 8.310 nan 0.000 0.532 88 S N 0.597 116.295 115.700 -0.003 0.000 2.481 88 S HA 0.062 4.533 4.470 0.000 0.000 0.231 88 S C 0.777 175.532 174.600 0.258 0.000 0.996 88 S CA 0.270 58.529 58.200 0.098 0.000 0.942 88 S CB -1.212 61.999 63.200 0.020 0.000 0.768 88 S HN 0.547 nan 8.310 nan 0.000 0.520 89 F N -0.223 119.731 119.950 0.008 0.000 3.048 89 F HA -0.299 4.228 4.527 -0.000 0.000 0.287 89 F C 1.377 177.202 175.800 0.041 0.000 0.796 89 F CA 0.445 58.457 58.000 0.020 0.000 1.111 89 F CB -1.686 37.322 39.000 0.013 0.000 1.320 89 F HN 0.437 nan 8.300 nan 0.000 0.430 90 A N -1.052 121.868 122.820 0.166 0.000 2.431 90 A HA 0.477 4.797 4.320 0.000 0.000 0.239 90 A C 0.965 178.680 177.584 0.217 0.000 1.230 90 A CA 0.820 52.976 52.037 0.199 0.000 0.928 90 A CB 0.149 19.255 19.000 0.177 0.000 1.006 90 A HN 0.381 nan 8.150 nan 0.000 0.520 91 T N -4.382 110.246 114.554 0.124 0.000 2.916 91 T HA 0.467 4.817 4.350 0.000 0.000 0.292 91 T C 0.519 175.258 174.700 0.065 0.000 1.055 91 T CA -0.017 62.155 62.100 0.120 0.000 1.009 91 T CB 1.442 70.367 68.868 0.095 0.000 1.118 91 T HN 0.680 nan 8.240 nan 0.000 0.497 92 C N 0.071 119.412 119.300 0.069 0.000 3.484 92 C HA 0.644 5.104 4.460 0.000 0.000 0.543 92 C C -0.078 174.939 174.990 0.046 0.000 1.395 92 C CA -0.299 58.743 59.018 0.039 0.000 2.412 92 C CB -0.498 27.257 27.740 0.024 0.000 3.532 92 C HN 0.681 nan 8.230 nan 0.000 0.584 93 V N 2.484 122.440 119.914 0.071 0.000 2.531 93 V HA 0.600 4.720 4.120 0.000 0.000 0.301 93 V C -0.903 175.258 176.094 0.112 0.000 1.034 93 V CA -0.162 62.182 62.300 0.072 0.000 0.865 93 V CB 1.707 33.560 31.823 0.051 0.000 0.995 93 V HN 0.402 nan 8.190 nan 0.000 0.424 94 L N 5.056 126.347 121.223 0.113 0.000 2.381 94 L HA 0.702 5.042 4.340 0.000 0.000 0.274 94 L C -0.850 176.063 176.870 0.071 0.000 0.988 94 L CA -0.748 54.197 54.840 0.176 0.000 0.824 94 L CB 2.189 44.405 42.059 0.262 0.000 1.263 94 L HN 0.351 nan 8.230 nan 0.000 0.410 95 V N 1.900 121.812 119.914 -0.003 0.000 2.409 95 V HA 0.502 4.622 4.120 0.000 0.000 0.291 95 V C -0.136 175.633 176.094 -0.542 0.000 1.020 95 V CA -0.280 61.927 62.300 -0.155 0.000 0.848 95 V CB 1.807 33.593 31.823 -0.061 0.000 0.990 95 V HN 0.794 nan 8.190 nan 0.000 0.430 96 S N 2.592 117.903 115.700 -0.649 0.000 2.513 96 S HA 0.338 4.808 4.470 0.000 0.000 0.299 96 S C 0.881 175.052 174.600 -0.715 0.000 1.087 96 S CA -0.511 57.061 58.200 -1.047 0.000 1.012 96 S CB 1.856 64.526 63.200 -0.884 0.000 1.044 96 S HN 0.849 nan 8.310 nan 0.000 0.485 97 E N 1.984 121.556 120.200 -1.046 0.000 2.187 97 E HA -0.192 4.158 4.350 0.000 0.000 0.199 97 E C 0.778 177.228 176.600 -0.249 0.000 1.004 97 E CA 1.477 57.438 56.400 -0.731 0.000 0.813 97 E CB 0.109 29.492 29.700 -0.529 0.000 0.736 97 E HN 0.691 nan 8.360 nan 0.000 0.468 98 E N 0.380 120.449 120.200 -0.218 0.000 2.385 98 E HA -0.003 4.347 4.350 0.000 0.000 0.194 98 E C -0.184 176.368 176.600 -0.080 0.000 1.013 98 E CA 0.321 56.656 56.400 -0.108 0.000 0.866 98 E CB 0.250 29.917 29.700 -0.055 0.000 0.832 98 E HN 0.236 nan 8.360 nan 0.000 0.500 99 D N 0.629 120.990 120.400 -0.065 0.000 2.391 99 D HA 0.059 4.699 4.640 0.000 0.000 0.245 99 D C 0.837 177.166 176.300 0.048 0.000 1.069 99 D CA -0.264 53.734 54.000 -0.003 0.000 0.831 99 D CB 2.216 43.030 40.800 0.023 0.000 1.204 99 D HN -0.192 nan 8.370 nan 0.000 0.503 100 K N 1.377 121.759 120.400 -0.029 0.000 2.103 100 K HA -0.115 4.205 4.320 0.000 0.000 0.207 100 K C 0.400 176.981 176.600 -0.031 0.000 1.048 100 K CA 1.465 57.674 56.287 -0.130 0.000 0.930 100 K CB 0.075 32.481 32.500 -0.157 0.000 0.716 100 K HN 0.463 nan 8.250 nan 0.000 0.444 101 H N -0.839 118.309 119.070 0.130 0.000 2.533 101 H HA 0.461 5.017 4.556 0.000 0.000 0.343 101 H C -0.713 174.653 175.328 0.064 0.000 1.160 101 H CA -0.504 55.601 56.048 0.095 0.000 1.218 101 H CB 1.599 31.390 29.762 0.048 0.000 1.566 101 H HN 0.225 nan 8.280 nan 0.000 0.522 102 A N 2.427 125.336 122.820 0.149 0.000 2.462 102 A HA 0.202 4.522 4.320 0.000 0.000 0.243 102 A C 0.086 177.720 177.584 0.085 0.000 1.076 102 A CA -0.230 51.851 52.037 0.073 0.000 0.773 102 A CB -0.349 18.676 19.000 0.042 0.000 1.010 102 A HN 0.441 nan 8.150 nan 0.000 0.493 103 I N 2.826 123.436 120.570 0.066 0.000 2.395 103 I HA 0.172 4.342 4.170 0.000 0.000 0.289 103 I C -0.099 176.048 176.117 0.050 0.000 1.023 103 I CA 0.002 61.339 61.300 0.061 0.000 1.350 103 I CB 1.109 39.150 38.000 0.069 0.000 1.409 103 I HN 0.349 nan 8.210 nan 0.000 0.507 104 I N 7.592 128.182 120.570 0.033 0.000 2.307 104 I HA 0.224 4.394 4.170 0.000 0.000 0.289 104 I C 0.064 176.187 176.117 0.009 0.000 1.021 104 I CA -0.710 60.603 61.300 0.022 0.000 1.224 104 I CB 0.892 38.900 38.000 0.013 0.000 1.376 104 I HN 0.081 nan 8.210 nan 0.000 0.470 105 V N 6.820 126.737 119.914 0.006 0.000 2.599 105 V HA -0.036 4.084 4.120 0.000 0.000 0.300 105 V C 1.028 177.106 176.094 -0.028 0.000 1.034 105 V CA -0.495 61.794 62.300 -0.018 0.000 1.115 105 V CB 0.132 31.939 31.823 -0.026 0.000 0.934 105 V HN 0.879 nan 8.190 nan 0.000 0.485 106 E N 6.463 126.638 120.200 -0.043 0.000 2.436 106 E HA 0.008 4.359 4.350 0.000 0.000 0.262 106 E C -1.986 174.594 176.600 -0.032 0.000 1.063 106 E CA -1.059 55.320 56.400 -0.035 0.000 0.944 106 E CB 0.167 29.844 29.700 -0.039 0.000 0.950 106 E HN 0.386 nan 8.360 nan 0.000 0.444 107 P HA -0.218 nan 4.420 nan 0.000 0.216 107 P C 0.596 177.908 177.300 0.019 0.000 1.153 107 P CA 1.475 64.578 63.100 0.004 0.000 0.858 107 P CB 0.104 31.809 31.700 0.010 0.000 0.789 108 E N -0.485 119.727 120.200 0.021 0.000 2.338 108 E HA -0.142 4.208 4.350 0.000 0.000 0.197 108 E C 1.171 177.819 176.600 0.080 0.000 1.007 108 E CA 0.917 57.360 56.400 0.071 0.000 0.849 108 E CB -0.253 29.492 29.700 0.074 0.000 0.774 108 E HN 0.344 nan 8.360 nan 0.000 0.506 109 K N 0.273 120.610 120.400 -0.105 0.000 2.414 109 K HA 0.167 4.487 4.320 0.000 0.000 0.204 109 K C 0.033 176.522 176.600 -0.185 0.000 1.026 109 K CA -0.198 55.840 56.287 -0.415 0.000 1.108 109 K CB 0.711 32.863 32.500 -0.580 0.000 0.855 109 K HN -0.144 nan 8.250 nan 0.000 0.517 110 R N 0.241 120.731 120.500 -0.017 0.000 2.438 110 R HA 0.244 4.584 4.340 0.000 0.000 0.287 110 R C 0.394 176.736 176.300 0.070 0.000 1.077 110 R CA -0.042 56.068 56.100 0.017 0.000 1.034 110 R CB 1.132 31.443 30.300 0.019 0.000 0.993 110 R HN 0.182 nan 8.270 nan 0.000 0.459 111 G N 0.743 109.582 108.800 0.065 0.000 3.209 111 G HA2 0.192 4.153 3.960 0.000 0.000 0.236 111 G HA3 0.192 4.153 3.960 0.000 0.000 0.236 111 G C -0.216 174.689 174.900 0.007 0.000 1.329 111 G CA -0.635 44.509 45.100 0.073 0.000 1.015 111 G HN 0.607 nan 8.290 nan 0.000 0.571 112 K N -1.408 118.942 120.400 -0.084 0.000 2.367 112 K HA 0.270 4.590 4.320 0.000 0.000 0.194 112 K C -0.585 175.820 176.600 -0.324 0.000 1.027 112 K CA 0.090 56.230 56.287 -0.246 0.000 1.075 112 K CB 0.120 32.394 32.500 -0.377 0.000 0.845 112 K HN 0.319 nan 8.250 nan 0.000 0.529 113 Y N 0.876 121.208 120.300 0.052 0.000 2.352 113 Y HA 0.395 4.945 4.550 0.001 0.000 0.326 113 Y C -0.045 175.906 175.900 0.086 0.000 1.166 113 Y CA -1.301 56.840 58.100 0.068 0.000 1.182 113 Y CB 1.698 40.189 38.460 0.052 0.000 1.216 113 Y HN -0.320 nan 8.280 nan 0.000 0.474 114 V N 3.725 123.824 119.914 0.308 0.000 2.409 114 V HA 0.486 4.606 4.120 0.000 0.000 0.291 114 V C -0.836 175.450 176.094 0.321 0.000 1.020 114 V CA -0.835 61.617 62.300 0.253 0.000 0.848 114 V CB 1.527 33.474 31.823 0.207 0.000 0.990 114 V HN 0.518 nan 8.190 nan 0.000 0.430 115 V N 3.812 123.898 119.914 0.285 0.000 2.487 115 V HA 0.438 4.558 4.120 0.000 0.000 0.298 115 V C -0.282 176.046 176.094 0.389 0.000 1.028 115 V CA -0.516 61.981 62.300 0.328 0.000 0.860 115 V CB 1.812 33.793 31.823 0.264 0.000 0.991 115 V HN 0.935 nan 8.190 nan 0.000 0.427 116 C N 6.319 125.857 119.300 0.396 0.000 2.322 116 C HA 0.864 5.324 4.460 0.000 0.000 0.324 116 C C -0.263 174.979 174.990 0.419 0.000 1.284 116 C CA -0.791 58.423 59.018 0.328 0.000 1.606 116 C CB -0.469 27.474 27.740 0.339 0.000 2.251 116 C HN 0.835 nan 8.230 nan 0.000 0.502 117 F N 0.599 120.659 119.950 0.183 0.000 2.613 117 F HA 0.692 5.219 4.527 -0.000 0.000 0.310 117 F C -1.010 174.789 175.800 -0.001 0.000 1.085 117 F CA -1.096 57.000 58.000 0.159 0.000 0.945 117 F CB 1.091 40.178 39.000 0.144 0.000 1.298 117 F HN 0.308 nan 8.300 nan 0.000 0.455 118 D N 3.568 124.115 120.400 0.245 0.000 2.453 118 D HA 0.395 5.035 4.640 0.000 0.000 0.238 118 D C -1.935 174.531 176.300 0.277 0.000 1.088 118 D CA -2.649 51.417 54.000 0.110 0.000 0.854 118 D CB 2.165 43.066 40.800 0.169 0.000 1.076 118 D HN 0.287 nan 8.370 nan 0.000 0.533 119 P HA -0.016 nan 4.420 nan 0.000 0.219 119 P C 0.356 177.786 177.300 0.217 0.000 1.150 119 P CA 0.265 63.550 63.100 0.308 0.000 0.814 119 P CB 0.879 32.758 31.700 0.300 0.000 0.787 120 L N 0.509 121.832 121.223 0.166 0.000 2.470 120 L HA 0.369 4.710 4.340 0.000 0.000 0.256 120 L C -0.737 176.210 176.870 0.128 0.000 1.357 120 L CA -0.725 54.205 54.840 0.150 0.000 0.902 120 L CB 0.440 42.552 42.059 0.087 0.000 1.121 120 L HN -0.234 nan 8.230 nan 0.000 0.507 121 D N 2.053 122.539 120.400 0.144 0.000 2.389 121 D HA 0.398 5.038 4.640 0.000 0.000 0.247 121 D C 1.107 177.460 176.300 0.088 0.000 1.128 121 D CA 1.383 55.447 54.000 0.107 0.000 0.884 121 D CB 1.436 42.292 40.800 0.093 0.000 1.194 121 D HN 0.790 nan 8.370 nan 0.000 0.441 122 G N 2.503 111.347 108.800 0.074 0.000 2.176 122 G HA2 -0.342 3.618 3.960 0.000 0.000 0.253 122 G HA3 -0.342 3.618 3.960 0.000 0.000 0.253 122 G C 1.043 175.979 174.900 0.059 0.000 0.979 122 G CA 0.832 45.967 45.100 0.059 0.000 0.641 122 G HN 0.641 nan 8.290 nan 0.000 0.530 123 S N 0.693 116.432 115.700 0.065 0.000 2.481 123 S HA 0.021 4.491 4.470 0.000 0.000 0.231 123 S C 2.524 177.153 174.600 0.049 0.000 0.996 123 S CA 1.639 59.872 58.200 0.055 0.000 0.942 123 S CB -0.309 62.922 63.200 0.051 0.000 0.768 123 S HN 1.768 nan 8.310 nan 0.000 0.520 124 S N 2.864 118.596 115.700 0.055 0.000 2.419 124 S HA -0.088 4.382 4.470 0.000 0.000 0.235 124 S C 1.265 175.895 174.600 0.051 0.000 1.019 124 S CA 1.050 59.282 58.200 0.054 0.000 0.982 124 S CB -0.667 62.573 63.200 0.066 0.000 0.789 124 S HN 0.670 nan 8.310 nan 0.000 0.490 125 N N 0.484 119.213 118.700 0.049 0.000 2.273 125 N HA 0.318 5.059 4.740 0.000 0.000 0.231 125 N C 0.813 176.344 175.510 0.035 0.000 1.134 125 N CA -0.018 53.057 53.050 0.041 0.000 0.856 125 N CB 0.324 38.834 38.487 0.038 0.000 1.068 125 N HN 0.435 nan 8.380 nan 0.000 0.510 126 I N 0.823 121.415 120.570 0.037 0.000 2.916 126 I HA -0.175 3.995 4.170 0.000 0.000 0.267 126 I C 0.648 176.783 176.117 0.030 0.000 1.263 126 I CA 0.967 62.287 61.300 0.033 0.000 1.471 126 I CB 0.254 38.273 38.000 0.032 0.000 1.089 126 I HN -0.116 nan 8.210 nan 0.000 0.468 127 D N 0.109 120.528 120.400 0.031 0.000 2.264 127 D HA -0.142 4.498 4.640 0.000 0.000 0.208 127 D C 1.887 178.202 176.300 0.026 0.000 0.966 127 D CA 1.059 55.077 54.000 0.030 0.000 0.864 127 D CB -0.280 40.540 40.800 0.033 0.000 0.933 127 D HN 0.559 nan 8.370 nan 0.000 0.499 128 C N -0.611 118.703 119.300 0.024 0.000 2.780 128 C HA 0.452 4.912 4.460 0.000 0.000 0.287 128 C C 1.181 176.182 174.990 0.018 0.000 1.288 128 C CA -0.654 58.376 59.018 0.020 0.000 1.713 128 C CB -1.355 26.396 27.740 0.020 0.000 1.955 128 C HN 0.335 nan 8.230 nan 0.000 0.613 129 L N -0.675 120.560 121.223 0.020 0.000 4.040 129 L HA -0.149 4.191 4.340 0.000 0.000 0.410 129 L C 0.607 177.492 176.870 0.025 0.000 1.187 129 L CA 0.258 55.111 54.840 0.022 0.000 0.956 129 L CB -2.208 39.861 42.059 0.016 0.000 2.022 129 L HN 0.505 nan 8.230 nan 0.000 0.897 130 V N 0.883 120.812 119.914 0.024 0.000 2.843 130 V HA 0.124 4.244 4.120 0.000 0.000 0.305 130 V C 1.325 177.440 176.094 0.035 0.000 1.065 130 V CA 0.575 62.887 62.300 0.020 0.000 1.116 130 V CB 1.727 33.556 31.823 0.011 0.000 0.968 130 V HN 0.375 nan 8.190 nan 0.000 0.487 131 S N 4.888 120.606 115.700 0.031 0.000 2.563 131 S HA 0.266 4.736 4.470 0.000 0.000 0.294 131 S C -0.138 174.498 174.600 0.059 0.000 1.279 131 S CA 0.097 58.327 58.200 0.049 0.000 1.069 131 S CB 0.562 63.776 63.200 0.022 0.000 0.828 131 S HN 0.992 nan 8.310 nan 0.000 0.497 132 V N 0.667 120.657 119.914 0.127 0.000 3.182 132 V HA 1.117 5.237 4.120 0.000 0.000 0.311 132 V C 0.356 176.594 176.094 0.240 0.000 1.221 132 V CA -0.507 61.893 62.300 0.166 0.000 1.060 132 V CB 1.565 33.495 31.823 0.179 0.000 1.164 132 V HN 0.970 nan 8.190 nan 0.000 0.466 133 G N -0.907 108.053 108.800 0.268 0.000 2.576 133 G HA2 0.594 4.554 3.960 0.000 0.000 0.290 133 G HA3 0.594 4.554 3.960 0.000 0.000 0.290 133 G C -1.244 173.820 174.900 0.275 0.000 1.442 133 G CA -0.288 44.903 45.100 0.150 0.000 0.792 133 G HN 0.880 nan 8.290 nan 0.000 0.491 134 T N 0.552 115.244 114.554 0.230 0.000 2.829 134 T HA 0.686 5.036 4.350 0.000 0.000 0.280 134 T C -0.223 174.651 174.700 0.289 0.000 0.999 134 T CA -0.152 62.129 62.100 0.302 0.000 0.983 134 T CB 1.212 70.292 68.868 0.352 0.000 0.968 134 T HN 0.450 nan 8.240 nan 0.000 0.446 135 I N 3.536 124.288 120.570 0.303 0.000 2.569 135 I HA 0.705 4.875 4.170 0.000 0.000 0.296 135 I C -0.995 175.340 176.117 0.363 0.000 1.028 135 I CA -1.212 60.232 61.300 0.239 0.000 1.082 135 I CB 1.719 39.811 38.000 0.154 0.000 1.264 135 I HN 0.660 nan 8.210 nan 0.000 0.429 136 F N 2.207 122.255 119.950 0.164 0.000 2.619 136 F HA 0.920 5.447 4.527 -0.000 0.000 0.308 136 F C -0.448 175.392 175.800 0.067 0.000 1.097 136 F CA -0.895 57.196 58.000 0.151 0.000 0.953 136 F CB 1.611 40.658 39.000 0.079 0.000 1.287 136 F HN 0.436 nan 8.300 nan 0.000 0.446 137 G N 2.800 111.727 108.800 0.212 0.000 2.643 137 G HA2 0.682 4.643 3.960 0.000 0.000 0.305 137 G HA3 0.682 4.643 3.960 0.000 0.000 0.305 137 G C -1.811 173.083 174.900 -0.010 0.000 1.387 137 G CA -0.925 44.158 45.100 -0.027 0.000 0.982 137 G HN 0.773 nan 8.290 nan 0.000 0.501 138 I N 1.547 121.998 120.570 -0.199 0.000 2.378 138 I HA 0.420 4.590 4.170 0.000 0.000 0.291 138 I C -0.986 174.965 176.117 -0.277 0.000 0.992 138 I CA -0.802 60.435 61.300 -0.106 0.000 1.154 138 I CB 1.679 39.628 38.000 -0.086 0.000 1.315 138 I HN 0.388 nan 8.210 nan 0.000 0.448 139 Y N 4.334 124.719 120.300 0.142 0.000 2.485 139 Y HA 0.534 5.085 4.550 0.000 0.000 0.345 139 Y C 0.199 176.243 175.900 0.239 0.000 0.998 139 Y CA -0.833 57.352 58.100 0.140 0.000 1.059 139 Y CB 1.572 40.080 38.460 0.080 0.000 1.234 139 Y HN 0.415 nan 8.280 nan 0.000 0.461 140 R N 2.365 123.052 120.500 0.312 0.000 2.357 140 R HA 0.202 4.542 4.340 0.000 0.000 0.296 140 R C -0.312 176.019 176.300 0.053 0.000 1.052 140 R CA -0.708 55.434 56.100 0.070 0.000 0.988 140 R CB 0.719 31.013 30.300 -0.010 0.000 1.025 140 R HN 0.707 nan 8.270 nan 0.000 0.469 141 K N 3.444 123.825 120.400 -0.032 0.000 2.472 141 K HA -0.065 4.255 4.320 0.000 0.000 0.280 141 K C 0.588 177.176 176.600 -0.019 0.000 1.028 141 K CA 0.137 56.413 56.287 -0.017 0.000 1.045 141 K CB 0.713 33.191 32.500 -0.036 0.000 0.902 141 K HN 0.440 nan 8.250 nan 0.000 0.478 142 K N 1.554 121.951 120.400 -0.005 0.000 2.019 142 K HA -0.023 4.297 4.320 0.000 0.000 0.209 142 K C 0.713 177.307 176.600 -0.010 0.000 1.032 142 K CA 0.864 57.149 56.287 -0.003 0.000 0.947 142 K CB -0.598 31.903 32.500 0.002 0.000 0.757 142 K HN 0.850 nan 8.250 nan 0.000 0.444 143 S N 0.764 116.458 115.700 -0.011 0.000 2.553 143 S HA -0.034 4.436 4.470 0.000 0.000 0.271 143 S C 0.882 175.475 174.600 -0.012 0.000 1.362 143 S CA 0.350 58.544 58.200 -0.010 0.000 1.010 143 S CB 0.470 63.664 63.200 -0.011 0.000 0.865 143 S HN 0.312 nan 8.310 nan 0.000 0.543 144 T N -0.167 114.382 114.554 -0.009 0.000 3.069 144 T HA 0.160 4.510 4.350 0.000 0.000 0.252 144 T C -0.003 174.693 174.700 -0.007 0.000 1.053 144 T CA -0.249 61.846 62.100 -0.009 0.000 0.964 144 T CB -0.256 68.608 68.868 -0.007 0.000 1.005 144 T HN 0.588 nan 8.240 nan 0.000 0.532 145 D N 2.192 122.589 120.400 -0.006 0.000 2.363 145 D HA 0.127 4.767 4.640 0.000 0.000 0.240 145 D C 0.548 176.845 176.300 -0.004 0.000 1.236 145 D CA -0.058 53.939 54.000 -0.005 0.000 0.927 145 D CB 0.545 41.342 40.800 -0.005 0.000 1.150 145 D HN 0.120 nan 8.370 nan 0.000 0.458 146 E N 1.004 121.203 120.200 -0.003 0.000 2.442 146 E HA 0.071 4.421 4.350 0.000 0.000 0.262 146 E C -2.196 174.403 176.600 -0.001 0.000 1.004 146 E CA -1.011 55.388 56.400 -0.002 0.000 0.928 146 E CB 0.230 29.930 29.700 -0.001 0.000 0.937 146 E HN 0.086 nan 8.360 nan 0.000 0.446 147 P HA 0.057 nan 4.420 nan 0.000 0.268 147 P C -1.084 176.218 177.300 0.005 0.000 1.205 147 P CA -0.072 63.029 63.100 0.002 0.000 0.771 147 P CB 0.940 32.644 31.700 0.006 0.000 0.858 148 S N -0.329 115.374 115.700 0.005 0.000 2.656 148 S HA 0.205 4.675 4.470 0.000 0.000 0.273 148 S C 0.982 175.586 174.600 0.007 0.000 1.168 148 S CA -0.701 57.504 58.200 0.008 0.000 0.817 148 S CB 1.386 64.589 63.200 0.006 0.000 1.146 148 S HN 0.416 nan 8.310 nan 0.000 0.475 149 E N 0.839 121.049 120.200 0.017 0.000 2.171 149 E HA -0.181 4.169 4.350 0.000 0.000 0.197 149 E C 1.465 178.053 176.600 -0.021 0.000 0.997 149 E CA 1.508 57.913 56.400 0.009 0.000 0.810 149 E CB -0.236 29.486 29.700 0.037 0.000 0.738 149 E HN 0.619 nan 8.360 nan 0.000 0.467 150 K N 0.334 120.722 120.400 -0.019 0.000 2.152 150 K HA -0.161 4.159 4.320 0.000 0.000 0.206 150 K C 1.606 178.171 176.600 -0.058 0.000 1.048 150 K CA 1.360 57.625 56.287 -0.036 0.000 0.933 150 K CB -0.015 32.471 32.500 -0.023 0.000 0.721 150 K HN 0.207 nan 8.250 nan 0.000 0.447 151 D N 0.607 120.979 120.400 -0.046 0.000 2.263 151 D HA -0.126 4.514 4.640 0.000 0.000 0.208 151 D C 1.484 177.716 176.300 -0.114 0.000 0.971 151 D CA 0.931 54.897 54.000 -0.058 0.000 0.867 151 D CB 0.065 40.851 40.800 -0.023 0.000 0.929 151 D HN 0.243 nan 8.370 nan 0.000 0.492 152 A N 0.057 122.805 122.820 -0.120 0.000 2.218 152 A HA 0.100 4.420 4.320 0.000 0.000 0.209 152 A C 1.363 178.785 177.584 -0.270 0.000 1.168 152 A CA -0.067 51.856 52.037 -0.189 0.000 0.804 152 A CB -0.111 18.831 19.000 -0.097 0.000 0.834 152 A HN 0.149 nan 8.150 nan 0.000 0.482 153 L N 1.206 122.307 121.223 -0.204 0.000 2.719 153 L HA 0.219 4.559 4.340 0.000 0.000 0.236 153 L C -0.288 176.467 176.870 -0.190 0.000 1.285 153 L CA -0.033 54.703 54.840 -0.173 0.000 1.222 153 L CB -0.231 41.766 42.059 -0.103 0.000 1.493 153 L HN 0.394 nan 8.230 nan 0.000 0.415 154 Q N 1.934 121.546 119.800 -0.314 0.000 2.342 154 Q HA 0.456 4.796 4.340 0.000 0.000 0.267 154 Q C -2.310 173.607 176.000 -0.138 0.000 1.038 154 Q CA -2.059 53.591 55.803 -0.256 0.000 0.832 154 Q CB 2.626 31.114 28.738 -0.415 0.000 1.323 154 Q HN 0.093 nan 8.270 nan 0.000 0.448 155 P HA -0.072 nan 4.420 nan 0.000 0.268 155 P C 0.492 177.901 177.300 0.181 0.000 1.208 155 P CA 0.237 63.373 63.100 0.060 0.000 0.777 155 P CB 0.603 32.337 31.700 0.058 0.000 0.875 156 G N 2.433 111.340 108.800 0.180 0.000 2.499 156 G HA2 -0.259 3.701 3.960 0.000 0.000 0.221 156 G HA3 -0.259 3.701 3.960 0.000 0.000 0.221 156 G C 1.509 176.536 174.900 0.213 0.000 1.109 156 G CA 0.228 45.459 45.100 0.220 0.000 0.749 156 G HN 0.419 nan 8.290 nan 0.000 0.568 157 R N 0.469 121.076 120.500 0.178 0.000 2.152 157 R HA -0.032 4.308 4.340 0.000 0.000 0.232 157 R C 1.599 178.007 176.300 0.180 0.000 1.117 157 R CA 0.843 57.043 56.100 0.167 0.000 0.981 157 R CB -0.499 29.870 30.300 0.114 0.000 0.870 157 R HN 0.296 nan 8.270 nan 0.000 0.451 158 N N 0.543 119.370 118.700 0.212 0.000 2.461 158 N HA 0.023 4.763 4.740 0.000 0.000 0.188 158 N C 0.317 175.914 175.510 0.144 0.000 1.134 158 N CA 0.148 53.334 53.050 0.225 0.000 0.878 158 N CB -0.021 38.636 38.487 0.284 0.000 0.972 158 N HN 0.120 nan 8.380 nan 0.000 0.456 159 L N 0.396 121.575 121.223 -0.075 0.000 2.525 159 L HA -0.043 4.298 4.340 0.000 0.000 0.278 159 L C 1.466 178.130 176.870 -0.344 0.000 1.218 159 L CA -0.173 54.326 54.840 -0.569 0.000 0.878 159 L CB 0.870 42.382 42.059 -0.912 0.000 1.127 159 L HN -0.070 nan 8.230 nan 0.000 0.492 160 V N 2.864 122.592 119.914 -0.311 0.000 2.725 160 V HA 0.194 4.314 4.120 0.000 0.000 0.247 160 V C 0.691 176.686 176.094 -0.165 0.000 1.058 160 V CA 1.261 63.495 62.300 -0.110 0.000 1.080 160 V CB 0.131 31.973 31.823 0.032 0.000 0.713 160 V HN 0.878 nan 8.190 nan 0.000 0.465 161 A N -1.202 121.401 122.820 -0.361 0.000 2.605 161 A HA 0.897 5.217 4.320 0.000 0.000 0.294 161 A C -1.034 176.316 177.584 -0.389 0.000 1.062 161 A CA 0.159 52.042 52.037 -0.255 0.000 0.682 161 A CB 1.426 20.387 19.000 -0.065 0.000 1.278 161 A HN 0.798 nan 8.150 nan 0.000 0.410 162 A N -0.441 122.212 122.820 -0.279 0.000 2.586 162 A HA 1.075 5.395 4.320 0.000 0.000 0.290 162 A C -0.039 177.246 177.584 -0.498 0.000 1.086 162 A CA 0.182 51.980 52.037 -0.400 0.000 0.665 162 A CB 0.881 19.645 19.000 -0.393 0.000 1.279 162 A HN 2.856 nan 8.150 nan 0.000 0.423 163 G N -1.364 106.828 108.800 -1.012 0.000 2.333 163 G HA2 0.670 4.630 3.960 0.000 0.000 0.288 163 G HA3 0.670 4.630 3.960 0.000 0.000 0.288 163 G C -1.548 172.806 174.900 -0.911 0.000 1.286 163 G CA 0.416 44.998 45.100 -0.862 0.000 0.865 163 G HN 2.325 nan 8.290 nan 0.000 0.506 164 Y N -2.386 117.672 120.300 -0.404 0.000 2.592 164 Y HA 0.848 5.397 4.550 -0.001 0.000 0.334 164 Y C -0.273 175.604 175.900 -0.039 0.000 1.136 164 Y CA -1.329 56.681 58.100 -0.150 0.000 1.042 164 Y CB 1.183 39.556 38.460 -0.146 0.000 1.325 164 Y HN 1.448 nan 8.280 nan 0.000 0.457 165 A N 2.605 125.510 122.820 0.141 0.000 2.292 165 A HA 0.687 5.007 4.320 0.000 0.000 0.319 165 A C -1.713 175.680 177.584 -0.317 0.000 1.206 165 A CA -0.651 51.307 52.037 -0.133 0.000 0.835 165 A CB 1.001 19.887 19.000 -0.190 0.000 1.164 165 A HN 0.844 nan 8.150 nan 0.000 0.505 166 L N 3.419 124.452 121.223 -0.317 0.000 2.280 166 L HA 0.553 4.893 4.340 0.000 0.000 0.287 166 L C -1.447 175.167 176.870 -0.428 0.000 1.023 166 L CA -0.398 54.242 54.840 -0.333 0.000 0.819 166 L CB 0.415 42.352 42.059 -0.204 0.000 1.212 166 L HN 0.567 nan 8.230 nan 0.000 0.420 167 Y N 5.329 125.658 120.300 0.048 0.000 2.714 167 Y HA 0.606 5.156 4.550 -0.000 0.000 0.333 167 Y C 1.023 176.934 175.900 0.020 0.000 1.220 167 Y CA -0.074 58.049 58.100 0.038 0.000 1.513 167 Y CB 0.065 38.551 38.460 0.043 0.000 1.435 167 Y HN 0.710 nan 8.280 nan 0.000 0.489 168 G N 0.475 109.321 108.800 0.077 0.000 3.194 168 G HA2 0.172 4.132 3.960 0.000 0.000 0.160 168 G HA3 0.172 4.132 3.960 0.000 0.000 0.160 168 G C 1.085 176.020 174.900 0.058 0.000 1.267 168 G CA -0.030 45.103 45.100 0.054 0.000 0.962 168 G HN 0.428 nan 8.290 nan 0.000 0.612 169 S N -0.524 115.203 115.700 0.045 0.000 2.383 169 S HA 0.270 4.740 4.470 0.000 0.000 0.229 169 S C 1.093 175.718 174.600 0.041 0.000 1.030 169 S CA 1.482 59.707 58.200 0.041 0.000 1.002 169 S CB -0.394 62.830 63.200 0.040 0.000 0.829 169 S HN 1.342 nan 8.310 nan 0.000 0.467 170 A N 0.132 122.975 122.820 0.038 0.000 2.437 170 A HA 0.711 5.032 4.320 0.000 0.000 0.292 170 A C -0.480 177.130 177.584 0.043 0.000 1.173 170 A CA -0.703 51.357 52.037 0.039 0.000 0.785 170 A CB 1.128 20.145 19.000 0.029 0.000 1.351 170 A HN 0.204 nan 8.150 nan 0.000 0.431 171 T N 1.766 116.357 114.554 0.062 0.000 2.744 171 T HA 0.531 4.881 4.350 0.000 0.000 0.291 171 T C -0.299 174.453 174.700 0.087 0.000 0.957 171 T CA 0.166 62.312 62.100 0.078 0.000 1.002 171 T CB 0.165 69.140 68.868 0.179 0.000 0.919 171 T HN 0.602 nan 8.240 nan 0.000 0.468 172 M N 4.656 124.266 119.600 0.017 0.000 2.464 172 M HA 0.640 5.120 4.480 0.000 0.000 0.308 172 M C -1.835 174.462 176.300 -0.005 0.000 1.127 172 M CA -1.043 54.284 55.300 0.045 0.000 0.913 172 M CB 1.780 34.337 32.600 -0.072 0.000 1.689 172 M HN 0.524 nan 8.290 nan 0.000 0.445 173 L N 5.338 126.583 121.223 0.036 0.000 2.287 173 L HA 0.625 4.965 4.340 0.000 0.000 0.287 173 L C -1.485 175.313 176.870 -0.119 0.000 1.022 173 L CA -0.666 54.081 54.840 -0.155 0.000 0.814 173 L CB 1.577 43.319 42.059 -0.528 0.000 1.217 173 L HN 0.587 nan 8.230 nan 0.000 0.420 174 V N 6.190 125.882 119.914 -0.371 0.000 2.347 174 V HA 0.356 4.476 4.120 0.000 0.000 0.280 174 V C -0.286 175.616 176.094 -0.321 0.000 1.021 174 V CA -0.517 61.524 62.300 -0.432 0.000 0.847 174 V CB 1.449 32.736 31.823 -0.894 0.000 0.990 174 V HN 0.502 nan 8.190 nan 0.000 0.444 175 L N 5.162 126.345 121.223 -0.066 0.000 2.322 175 L HA 0.908 5.248 4.340 0.000 0.000 0.281 175 L C 0.124 177.015 176.870 0.034 0.000 1.014 175 L CA -0.284 54.572 54.840 0.026 0.000 0.815 175 L CB 1.558 43.709 42.059 0.153 0.000 1.247 175 L HN 0.697 nan 8.230 nan 0.000 0.421 176 A N 6.590 129.451 122.820 0.068 0.000 2.318 176 A HA 0.878 5.198 4.320 0.000 0.000 0.317 176 A C -0.649 177.115 177.584 0.301 0.000 1.159 176 A CA -0.547 51.588 52.037 0.163 0.000 0.799 176 A CB 0.782 19.911 19.000 0.215 0.000 1.194 176 A HN 0.801 nan 8.150 nan 0.000 0.479 177 M N 0.342 120.094 119.600 0.252 0.000 2.846 177 M HA 0.317 4.798 4.480 0.000 0.000 0.282 177 M C -0.021 176.386 176.300 0.179 0.000 1.266 177 M CA -0.831 54.626 55.300 0.261 0.000 0.766 177 M CB 1.000 33.716 32.600 0.194 0.000 1.739 177 M HN 0.673 nan 8.290 nan 0.000 0.442 178 D N 0.859 121.351 120.400 0.154 0.000 2.133 178 D HA -0.138 4.502 4.640 0.000 0.000 0.195 178 D C 1.855 178.185 176.300 0.050 0.000 0.997 178 D CA 1.788 55.836 54.000 0.081 0.000 0.840 178 D CB -0.079 40.768 40.800 0.077 0.000 0.947 178 D HN 0.791 nan 8.370 nan 0.000 0.452 179 C N -0.192 119.153 119.300 0.076 0.000 2.430 179 C HA 0.360 4.820 4.460 0.000 0.000 0.288 179 C C 1.374 176.412 174.990 0.080 0.000 1.448 179 C CA 0.352 59.418 59.018 0.081 0.000 1.784 179 C CB -1.188 26.619 27.740 0.111 0.000 1.776 179 C HN 0.439 nan 8.230 nan 0.000 0.547 180 G N -0.762 108.074 108.800 0.061 0.000 2.318 180 G HA2 0.221 4.181 3.960 0.000 0.000 0.367 180 G HA3 0.221 4.181 3.960 0.000 0.000 0.367 180 G C -1.143 173.770 174.900 0.021 0.000 1.260 180 G CA -0.211 44.899 45.100 0.015 0.000 1.055 180 G HN 0.797 nan 8.290 nan 0.000 0.484 181 V N 1.213 121.111 119.914 -0.026 0.000 2.417 181 V HA 0.644 4.764 4.120 0.000 0.000 0.291 181 V C -0.075 175.944 176.094 -0.125 0.000 1.024 181 V CA -0.680 61.587 62.300 -0.056 0.000 0.861 181 V CB 1.369 33.151 31.823 -0.069 0.000 0.985 181 V HN 0.693 nan 8.190 nan 0.000 0.436 182 N N 2.565 121.156 118.700 -0.183 0.000 2.258 182 N HA 0.617 5.357 4.740 0.000 0.000 0.299 182 N C -1.274 173.937 175.510 -0.498 0.000 1.047 182 N CA -0.445 52.344 53.050 -0.434 0.000 0.814 182 N CB 1.861 39.911 38.487 -0.728 0.000 1.413 182 N HN 0.604 nan 8.380 nan 0.000 0.478 183 C N 1.998 120.938 119.300 -0.601 0.000 2.322 183 C HA 0.541 5.001 4.460 0.000 0.000 0.324 183 C C -0.903 173.751 174.990 -0.560 0.000 1.284 183 C CA -0.804 57.974 59.018 -0.401 0.000 1.606 183 C CB -1.216 26.407 27.740 -0.195 0.000 2.251 183 C HN 0.618 nan 8.230 nan 0.000 0.502 184 F N 3.043 122.930 119.950 -0.106 0.000 2.460 184 F HA 0.488 5.016 4.527 0.001 0.000 0.341 184 F C 0.237 176.116 175.800 0.132 0.000 1.130 184 F CA -0.682 57.316 58.000 -0.004 0.000 0.962 184 F CB 1.161 40.147 39.000 -0.024 0.000 1.171 184 F HN 0.413 nan 8.300 nan 0.000 0.436 185 M N 4.288 124.031 119.600 0.239 0.000 2.185 185 M HA 0.363 4.843 4.480 0.000 0.000 0.357 185 M C -0.987 175.413 176.300 0.167 0.000 1.260 185 M CA -0.715 54.691 55.300 0.175 0.000 1.124 185 M CB 0.689 33.330 32.600 0.069 0.000 1.600 185 M HN 0.513 nan 8.290 nan 0.000 0.467 186 L N 5.462 126.723 121.223 0.063 0.000 2.361 186 L HA 0.294 4.634 4.340 0.000 0.000 0.278 186 L C -0.698 176.082 176.870 -0.150 0.000 1.113 186 L CA 0.421 55.095 54.840 -0.278 0.000 0.849 186 L CB 0.219 42.037 42.059 -0.402 0.000 1.155 186 L HN 0.614 nan 8.230 nan 0.000 0.452 187 D N 7.289 127.594 120.400 -0.159 0.000 2.411 187 D HA 0.279 4.919 4.640 0.000 0.000 0.225 187 D C -1.954 174.278 176.300 -0.113 0.000 1.156 187 D CA -2.004 51.939 54.000 -0.094 0.000 0.874 187 D CB 1.719 42.483 40.800 -0.058 0.000 1.034 187 D HN 0.388 nan 8.370 nan 0.000 0.502 188 P HA 0.001 nan 4.420 nan 0.000 0.223 188 P C 0.964 178.229 177.300 -0.059 0.000 1.151 188 P CA 0.512 63.566 63.100 -0.078 0.000 0.787 188 P CB 0.287 31.959 31.700 -0.046 0.000 0.788 189 A N 0.190 122.982 122.820 -0.047 0.000 1.969 189 A HA -0.107 4.213 4.320 0.000 0.000 0.218 189 A C 1.932 179.493 177.584 -0.037 0.000 1.169 189 A CA 1.628 53.644 52.037 -0.034 0.000 0.635 189 A CB -1.223 17.762 19.000 -0.025 0.000 0.810 189 A HN 0.390 nan 8.150 nan 0.000 0.445 190 I N -6.052 114.488 120.570 -0.050 0.000 4.327 190 I HA 0.498 4.668 4.170 0.000 0.000 0.331 190 I C 1.033 177.109 176.117 -0.069 0.000 1.348 190 I CA 0.334 61.605 61.300 -0.048 0.000 1.152 190 I CB 0.108 38.087 38.000 -0.035 0.000 1.151 190 I HN 0.289 nan 8.210 nan 0.000 0.410 191 G N 2.250 110.987 108.800 -0.105 0.000 2.333 191 G HA2 -0.202 3.758 3.960 0.000 0.000 0.296 191 G HA3 -0.202 3.758 3.960 0.000 0.000 0.296 191 G C -0.405 174.389 174.900 -0.178 0.000 1.059 191 G CA 0.207 45.216 45.100 -0.152 0.000 1.050 191 G HN 0.527 nan 8.290 nan 0.000 0.508 192 E N -0.925 119.152 120.200 -0.205 0.000 2.256 192 E HA 0.470 4.820 4.350 0.000 0.000 0.268 192 E C -0.557 175.928 176.600 -0.193 0.000 0.877 192 E CA -0.901 55.416 56.400 -0.139 0.000 0.757 192 E CB 1.057 30.735 29.700 -0.036 0.000 1.183 192 E HN 0.093 nan 8.360 nan 0.000 0.418 193 F N 2.929 122.885 119.950 0.012 0.000 2.434 193 F HA 0.214 4.740 4.527 -0.001 0.000 0.358 193 F C 0.573 176.465 175.800 0.154 0.000 1.136 193 F CA -0.347 57.685 58.000 0.055 0.000 1.157 193 F CB 0.377 39.352 39.000 -0.041 0.000 1.167 193 F HN 0.179 nan 8.300 nan 0.000 0.539 194 I N 5.162 125.917 120.570 0.309 0.000 2.331 194 I HA 0.124 4.294 4.170 0.000 0.000 0.292 194 I C -0.106 176.135 176.117 0.206 0.000 0.998 194 I CA -1.049 60.387 61.300 0.227 0.000 1.267 194 I CB 1.170 39.229 38.000 0.099 0.000 1.386 194 I HN 0.316 nan 8.210 nan 0.000 0.476 195 L N 8.705 130.013 121.223 0.142 0.000 2.530 195 L HA 0.049 4.389 4.340 0.000 0.000 0.273 195 L C 0.882 177.632 176.870 -0.201 0.000 1.141 195 L CA 0.602 55.287 54.840 -0.258 0.000 0.905 195 L CB 0.428 42.328 42.059 -0.265 0.000 1.202 195 L HN 0.544 nan 8.230 nan 0.000 0.473 196 V N -0.120 119.647 119.914 -0.246 0.000 3.612 196 V HA 0.477 4.597 4.120 0.000 0.000 0.268 196 V C -0.118 175.876 176.094 -0.167 0.000 1.365 196 V CA 0.071 62.284 62.300 -0.146 0.000 1.044 196 V CB 0.190 31.966 31.823 -0.078 0.000 0.820 196 V HN 0.705 nan 8.190 nan 0.000 0.444 197 D N 1.356 121.606 120.400 -0.251 0.000 2.763 197 D HA 0.407 5.047 4.640 0.000 0.000 0.235 197 D C -1.157 174.973 176.300 -0.284 0.000 1.334 197 D CA -0.246 53.625 54.000 -0.215 0.000 0.950 197 D CB 2.305 43.002 40.800 -0.171 0.000 1.433 197 D HN 0.391 nan 8.370 nan 0.000 0.580 198 K N 0.745 121.017 120.400 -0.213 0.000 2.182 198 K HA 0.275 4.595 4.320 0.000 0.000 0.262 198 K C -0.235 176.284 176.600 -0.134 0.000 0.957 198 K CA -0.785 55.378 56.287 -0.206 0.000 0.842 198 K CB 1.500 33.926 32.500 -0.124 0.000 1.099 198 K HN 0.259 nan 8.250 nan 0.000 0.438 199 D N 1.306 121.637 120.400 -0.115 0.000 2.735 199 D HA -0.166 4.474 4.640 0.000 0.000 0.235 199 D C -0.865 175.391 176.300 -0.072 0.000 1.175 199 D CA 0.333 54.297 54.000 -0.059 0.000 0.683 199 D CB -0.639 40.152 40.800 -0.016 0.000 1.008 199 D HN 0.206 nan 8.370 nan 0.000 0.416 200 V N 2.016 121.872 119.914 -0.097 0.000 2.637 200 V HA 0.183 4.303 4.120 0.000 0.000 0.296 200 V C 0.843 176.894 176.094 -0.073 0.000 1.046 200 V CA 0.305 62.548 62.300 -0.094 0.000 1.066 200 V CB 1.434 33.187 31.823 -0.116 0.000 0.968 200 V HN 0.151 nan 8.190 nan 0.000 0.483 201 K N 4.750 125.111 120.400 -0.066 0.000 2.371 201 K HA 0.533 4.853 4.320 0.000 0.000 0.251 201 K C -0.492 176.077 176.600 -0.052 0.000 0.934 201 K CA -0.698 55.558 56.287 -0.052 0.000 0.798 201 K CB 2.775 35.251 32.500 -0.040 0.000 1.204 201 K HN 0.573 nan 8.250 nan 0.000 0.427 202 I N 1.754 122.300 120.570 -0.040 0.000 2.662 202 I HA 0.060 4.230 4.170 0.000 0.000 0.291 202 I C 0.433 176.540 176.117 -0.016 0.000 1.046 202 I CA -0.281 61.001 61.300 -0.031 0.000 1.361 202 I CB 0.694 38.684 38.000 -0.016 0.000 1.429 202 I HN 0.363 nan 8.210 nan 0.000 0.558 203 K N 5.146 125.540 120.400 -0.010 0.000 2.518 203 K HA -0.107 4.213 4.320 0.000 0.000 0.276 203 K C 0.892 177.504 176.600 0.020 0.000 0.974 203 K CA 0.351 56.641 56.287 0.005 0.000 0.986 203 K CB 0.494 33.003 32.500 0.014 0.000 0.901 203 K HN 0.517 nan 8.250 nan 0.000 0.497 204 K N 1.897 122.310 120.400 0.023 0.000 2.057 204 K HA -0.126 4.194 4.320 0.000 0.000 0.206 204 K C 0.173 176.807 176.600 0.057 0.000 1.050 204 K CA 1.492 57.799 56.287 0.034 0.000 0.935 204 K CB 0.213 32.731 32.500 0.030 0.000 0.715 204 K HN 0.344 nan 8.250 nan 0.000 0.439 205 K N -0.707 119.728 120.400 0.059 0.000 2.501 205 K HA 0.316 4.636 4.320 0.000 0.000 0.252 205 K C -0.906 175.727 176.600 0.054 0.000 0.934 205 K CA -0.684 55.657 56.287 0.089 0.000 0.797 205 K CB 2.041 34.602 32.500 0.101 0.000 1.270 205 K HN 0.162 nan 8.250 nan 0.000 0.431 206 G N 1.485 110.323 108.800 0.063 0.000 2.938 206 G HA2 0.394 4.354 3.960 0.000 0.000 0.258 206 G HA3 0.394 4.354 3.960 0.000 0.000 0.258 206 G C -0.527 174.157 174.900 -0.359 0.000 1.356 206 G CA -0.452 44.620 45.100 -0.048 0.000 1.052 206 G HN 0.575 nan 8.290 nan 0.000 0.550 207 K N -0.969 119.127 120.400 -0.506 0.000 2.589 207 K HA 0.354 4.674 4.320 0.000 0.000 0.198 207 K C -0.572 175.674 176.600 -0.591 0.000 1.114 207 K CA 0.039 55.733 56.287 -0.988 0.000 1.070 207 K CB 0.622 32.821 32.500 -0.501 0.000 0.860 207 K HN 0.296 nan 8.250 nan 0.000 0.536 208 I N 1.577 122.029 120.570 -0.196 0.000 2.498 208 I HA 0.319 4.489 4.170 0.000 0.000 0.290 208 I C -0.805 175.480 176.117 0.280 0.000 1.032 208 I CA -1.390 59.926 61.300 0.026 0.000 1.073 208 I CB 1.390 39.367 38.000 -0.039 0.000 1.251 208 I HN -0.018 nan 8.210 nan 0.000 0.426 209 Y N 3.086 123.530 120.300 0.241 0.000 2.509 209 Y HA 0.791 5.342 4.550 0.001 0.000 0.341 209 Y C -0.426 175.556 175.900 0.138 0.000 1.038 209 Y CA -1.195 57.027 58.100 0.203 0.000 1.089 209 Y CB 1.782 40.328 38.460 0.145 0.000 1.241 209 Y HN 0.407 nan 8.280 nan 0.000 0.468 210 S N 4.819 120.660 115.700 0.235 0.000 2.789 210 S HA 0.736 5.206 4.470 0.000 0.000 0.286 210 S C -1.310 173.313 174.600 0.038 0.000 1.153 210 S CA -0.659 57.656 58.200 0.193 0.000 1.084 210 S CB -0.188 63.244 63.200 0.386 0.000 1.036 210 S HN 0.974 nan 8.310 nan 0.000 0.484 211 L N 2.149 123.281 121.223 -0.152 0.000 2.720 211 L HA 0.733 5.073 4.340 0.000 0.000 0.261 211 L C -1.141 175.067 176.870 -1.105 0.000 1.046 211 L CA -1.188 53.279 54.840 -0.621 0.000 0.886 211 L CB 1.489 43.304 42.059 -0.408 0.000 1.493 211 L HN 0.435 nan 8.230 nan 0.000 0.407 212 N N 1.015 118.965 118.700 -1.251 0.000 2.448 212 N HA 0.148 4.888 4.740 0.000 0.000 0.250 212 N C 0.210 175.531 175.510 -0.315 0.000 1.136 212 N CA 0.189 52.716 53.050 -0.872 0.000 0.953 212 N CB 0.553 38.630 38.487 -0.684 0.000 1.251 212 N HN 0.769 nan 8.380 nan 0.000 0.502 213 E N 1.476 121.573 120.200 -0.172 0.000 2.481 213 E HA 0.000 4.350 4.350 0.000 0.000 0.195 213 E C 1.396 177.884 176.600 -0.186 0.000 1.047 213 E CA 0.096 56.504 56.400 0.012 0.000 0.867 213 E CB 0.213 29.969 29.700 0.092 0.000 0.858 213 E HN 0.740 nan 8.360 nan 0.000 0.513 214 G N 0.488 109.111 108.800 -0.295 0.000 2.470 214 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 214 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 214 G C 0.651 175.432 174.900 -0.199 0.000 1.121 214 G CA 0.402 45.319 45.100 -0.306 0.000 0.766 214 G HN 0.209 nan 8.290 nan 0.000 0.553 215 Y N 0.541 120.690 120.300 -0.253 0.000 2.746 215 Y HA 0.573 5.124 4.550 0.001 0.000 0.312 215 Y C 1.978 177.438 175.900 -0.732 0.000 1.117 215 Y CA -1.299 56.614 58.100 -0.312 0.000 1.324 215 Y CB -0.380 37.989 38.460 -0.151 0.000 1.173 215 Y HN 0.188 nan 8.280 nan 0.000 0.529 216 A N 0.613 122.955 122.820 -0.797 0.000 1.972 216 A HA -0.227 4.093 4.320 0.000 0.000 0.219 216 A C 2.374 179.549 177.584 -0.682 0.000 1.169 216 A CA 1.763 52.989 52.037 -1.352 0.000 0.635 216 A CB -0.308 18.310 19.000 -0.636 0.000 0.810 216 A HN 0.511 nan 8.150 nan 0.000 0.446 217 K N -0.608 119.594 120.400 -0.330 0.000 2.280 217 K HA -0.157 4.163 4.320 0.000 0.000 0.202 217 K C 0.290 176.826 176.600 -0.107 0.000 1.047 217 K CA 1.775 57.969 56.287 -0.156 0.000 0.942 217 K CB -0.093 32.352 32.500 -0.091 0.000 0.739 217 K HN 0.320 nan 8.250 nan 0.000 0.457 218 D N -0.224 120.098 120.400 -0.130 0.000 2.398 218 D HA 0.058 4.698 4.640 0.000 0.000 0.210 218 D C -0.269 176.112 176.300 0.134 0.000 1.094 218 D CA -0.112 53.882 54.000 -0.010 0.000 0.839 218 D CB 0.101 40.888 40.800 -0.023 0.000 0.963 218 D HN 0.025 nan 8.370 nan 0.000 0.506 219 F N 2.177 122.142 119.950 0.024 0.000 2.595 219 F HA -0.027 4.500 4.527 -0.000 0.000 0.359 219 F C 1.475 177.283 175.800 0.014 0.000 1.147 219 F CA -0.773 57.239 58.000 0.020 0.000 1.341 219 F CB 0.108 39.114 39.000 0.011 0.000 1.104 219 F HN -0.147 nan 8.300 nan 0.000 0.603 220 D N 3.928 124.451 120.400 0.205 0.000 2.443 220 D HA 0.013 4.653 4.640 0.000 0.000 0.239 220 D C -1.708 174.600 176.300 0.013 0.000 1.136 220 D CA -1.173 52.877 54.000 0.084 0.000 0.879 220 D CB 1.533 42.380 40.800 0.079 0.000 1.195 220 D HN 0.134 nan 8.370 nan 0.000 0.443 221 P HA -0.146 nan 4.420 nan 0.000 0.218 221 P C 0.807 177.788 177.300 -0.532 0.000 1.146 221 P CA 1.442 64.442 63.100 -0.167 0.000 0.813 221 P CB 0.144 31.811 31.700 -0.055 0.000 0.778 222 A N -0.894 121.528 122.820 -0.663 0.000 1.930 222 A HA -0.121 4.199 4.320 0.000 0.000 0.217 222 A C 2.281 179.744 177.584 -0.202 0.000 1.175 222 A CA 1.539 53.185 52.037 -0.652 0.000 0.627 222 A CB -1.510 17.195 19.000 -0.492 0.000 0.815 222 A HN 0.051 nan 8.150 nan 0.000 0.443 223 V N -0.326 119.554 119.914 -0.056 0.000 2.379 223 V HA -0.194 3.926 4.120 0.000 0.000 0.245 223 V C 2.724 178.766 176.094 -0.086 0.000 1.044 223 V CA 2.371 64.651 62.300 -0.033 0.000 1.036 223 V CB -1.267 30.359 31.823 -0.330 0.000 0.664 223 V HN 0.588 nan 8.190 nan 0.000 0.453 224 T N -0.420 114.136 114.554 0.003 0.000 2.684 224 T HA -0.281 4.070 4.350 0.000 0.000 0.267 224 T C 1.867 176.590 174.700 0.038 0.000 1.036 224 T CA 2.012 64.184 62.100 0.121 0.000 1.148 224 T CB -0.231 68.726 68.868 0.148 0.000 0.863 224 T HN 0.603 nan 8.240 nan 0.000 0.436 225 E N -0.434 119.760 120.200 -0.010 0.000 2.072 225 E HA -0.155 4.195 4.350 0.000 0.000 0.191 225 E C 2.057 178.670 176.600 0.022 0.000 0.985 225 E CA 0.815 57.224 56.400 0.015 0.000 0.801 225 E CB -0.191 29.541 29.700 0.053 0.000 0.750 225 E HN 0.588 nan 8.360 nan 0.000 0.452 226 Y N 1.330 121.583 120.300 -0.079 0.000 2.097 226 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 226 Y C 2.030 177.837 175.900 -0.155 0.000 1.152 226 Y CA 1.608 59.666 58.100 -0.070 0.000 1.136 226 Y CB -0.238 38.266 38.460 0.074 0.000 0.975 226 Y HN 0.086 nan 8.280 nan 0.000 0.498 227 I N 0.500 120.931 120.570 -0.232 0.000 2.264 227 I HA -0.301 3.869 4.170 0.000 0.000 0.248 227 I C 2.402 178.329 176.117 -0.317 0.000 1.111 227 I CA 1.353 62.392 61.300 -0.435 0.000 1.382 227 I CB -1.516 36.329 38.000 -0.258 0.000 1.060 227 I HN 0.389 nan 8.210 nan 0.000 0.418 228 Q N 0.735 120.467 119.800 -0.114 0.000 2.096 228 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 228 Q C 2.409 178.407 176.000 -0.003 0.000 0.982 228 Q CA 1.435 57.252 55.803 0.024 0.000 0.850 228 Q CB -0.161 28.590 28.738 0.023 0.000 0.901 228 Q HN 0.518 nan 8.270 nan 0.000 0.422 229 R N 0.145 120.560 120.500 -0.143 0.000 2.096 229 R HA -0.103 4.237 4.340 0.000 0.000 0.235 229 R C 2.185 178.307 176.300 -0.297 0.000 1.127 229 R CA 0.832 56.824 56.100 -0.179 0.000 0.968 229 R CB -0.025 30.155 30.300 -0.200 0.000 0.861 229 R HN 0.061 nan 8.270 nan 0.000 0.440 230 K N 1.084 121.172 120.400 -0.521 0.000 2.025 230 K HA -0.096 4.224 4.320 0.000 0.000 0.207 230 K C 1.923 178.359 176.600 -0.273 0.000 1.049 230 K CA 1.419 57.358 56.287 -0.581 0.000 0.933 230 K CB -0.100 31.856 32.500 -0.906 0.000 0.714 230 K HN 0.136 nan 8.250 nan 0.000 0.438 231 K N -0.618 119.636 120.400 -0.245 0.000 2.116 231 K HA 0.024 4.344 4.320 0.000 0.000 0.203 231 K C 0.187 176.461 176.600 -0.542 0.000 1.052 231 K CA 0.728 56.825 56.287 -0.316 0.000 0.952 231 K CB 0.137 32.460 32.500 -0.295 0.000 0.729 231 K HN -0.026 nan 8.250 nan 0.000 0.446 232 F N 1.145 121.052 119.950 -0.072 0.000 2.550 232 F HA 0.284 4.812 4.527 0.002 0.000 0.348 232 F C -2.520 173.246 175.800 -0.057 0.000 1.219 232 F CA -2.838 55.135 58.000 -0.045 0.000 1.203 232 F CB 1.023 40.000 39.000 -0.038 0.000 1.436 232 F HN -0.270 nan 8.300 nan 0.000 0.541 233 P HA 0.069 nan 4.420 nan 0.000 0.266 233 P C -1.788 175.540 177.300 0.047 0.000 1.215 233 P CA -1.091 62.022 63.100 0.022 0.000 0.763 233 P CB 0.565 32.275 31.700 0.017 0.000 0.806 234 P HA -0.195 nan 4.420 nan 0.000 0.215 234 P C 0.650 177.966 177.300 0.028 0.000 1.153 234 P CA 1.572 64.690 63.100 0.029 0.000 0.853 234 P CB -0.138 31.572 31.700 0.016 0.000 0.788 235 D N -1.076 119.339 120.400 0.026 0.000 2.348 235 D HA -0.100 4.540 4.640 0.000 0.000 0.248 235 D C 0.299 176.618 176.300 0.032 0.000 1.142 235 D CA 0.025 54.042 54.000 0.028 0.000 0.904 235 D CB -1.453 39.365 40.800 0.030 0.000 0.901 235 D HN 0.120 nan 8.370 nan 0.000 0.523 236 N N -0.128 118.594 118.700 0.035 0.000 2.717 236 N HA -0.254 4.486 4.740 0.000 0.000 0.248 236 N C -0.024 175.506 175.510 0.034 0.000 1.099 236 N CA 0.991 54.063 53.050 0.037 0.000 0.843 236 N CB -0.756 37.751 38.487 0.033 0.000 1.155 236 N HN 0.506 nan 8.380 nan 0.000 0.580 237 S N -0.819 114.904 115.700 0.038 0.000 2.612 237 S HA 0.458 4.928 4.470 0.000 0.000 0.253 237 S C 0.730 175.353 174.600 0.040 0.000 1.346 237 S CA -0.339 57.886 58.200 0.042 0.000 0.976 237 S CB 0.788 64.023 63.200 0.059 0.000 0.949 237 S HN 0.426 nan 8.310 nan 0.000 0.584 238 A N 1.557 124.400 122.820 0.040 0.000 2.477 238 A HA 0.531 4.851 4.320 0.000 0.000 0.246 238 A C -1.959 175.665 177.584 0.068 0.000 1.078 238 A CA -1.232 50.824 52.037 0.032 0.000 0.770 238 A CB -1.127 17.883 19.000 0.016 0.000 1.011 238 A HN 0.690 nan 8.150 nan 0.000 0.494 239 P HA 0.090 nan 4.420 nan 0.000 0.271 239 P C -0.642 176.792 177.300 0.223 0.000 1.238 239 P CA 0.162 63.307 63.100 0.076 0.000 0.794 239 P CB 0.153 31.834 31.700 -0.033 0.000 0.959 240 Y N -0.528 119.786 120.300 0.023 0.000 2.301 240 Y HA 0.438 4.990 4.550 0.003 0.000 0.325 240 Y C 1.510 177.447 175.900 0.061 0.000 1.203 240 Y CA -0.328 57.820 58.100 0.080 0.000 1.255 240 Y CB -0.041 38.543 38.460 0.207 0.000 1.232 240 Y HN 0.356 nan 8.280 nan 0.000 0.501 241 G N 0.619 109.458 108.800 0.064 0.000 2.572 241 G HA2 0.515 4.475 3.960 0.000 0.000 0.261 241 G HA3 0.515 4.475 3.960 0.000 0.000 0.261 241 G C -1.126 173.636 174.900 -0.229 0.000 1.197 241 G CA -0.281 44.782 45.100 -0.060 0.000 0.870 241 G HN 0.793 nan 8.290 nan 0.000 0.548 242 A N 1.265 123.885 122.820 -0.334 0.000 2.342 242 A HA 0.869 5.189 4.320 0.000 0.000 0.323 242 A C -0.147 177.271 177.584 -0.276 0.000 1.125 242 A CA -0.774 50.903 52.037 -0.601 0.000 0.785 242 A CB 1.364 19.971 19.000 -0.656 0.000 1.221 242 A HN 0.543 nan 8.150 nan 0.000 0.463 243 R N 0.750 121.130 120.500 -0.200 0.000 2.604 243 R HA 0.459 4.799 4.340 0.000 0.000 0.281 243 R C -2.267 174.106 176.300 0.120 0.000 1.020 243 R CA -0.487 55.591 56.100 -0.035 0.000 0.899 243 R CB 1.721 32.005 30.300 -0.027 0.000 1.205 243 R HN 0.775 nan 8.270 nan 0.000 0.450 244 Y N 1.832 122.117 120.300 -0.026 0.000 2.325 244 Y HA 0.149 4.699 4.550 -0.000 0.000 0.336 244 Y C 0.353 176.272 175.900 0.032 0.000 1.130 244 Y CA -0.459 57.657 58.100 0.027 0.000 1.264 244 Y CB 0.932 39.397 38.460 0.007 0.000 1.128 244 Y HN 0.337 nan 8.280 nan 0.000 0.469 245 V N 3.553 123.319 119.914 -0.247 0.000 2.453 245 V HA 0.002 4.122 4.120 0.000 0.000 0.247 245 V C 1.789 177.659 176.094 -0.374 0.000 1.048 245 V CA 2.125 64.295 62.300 -0.216 0.000 1.049 245 V CB -0.833 30.910 31.823 -0.134 0.000 0.672 245 V HN 1.258 nan 8.190 nan 0.000 0.457 246 G N 0.016 108.310 108.800 -0.843 0.000 2.141 246 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 246 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 246 G C 0.347 175.098 174.900 -0.247 0.000 0.982 246 G CA 0.383 45.044 45.100 -0.732 0.000 0.662 246 G HN 0.612 nan 8.290 nan 0.000 0.527 247 S N -0.096 115.480 115.700 -0.208 0.000 2.640 247 S HA 0.610 5.080 4.470 0.000 0.000 0.320 247 S C 1.363 175.892 174.600 -0.117 0.000 1.097 247 S CA 0.310 58.456 58.200 -0.089 0.000 1.092 247 S CB 0.887 64.049 63.200 -0.062 0.000 0.988 247 S HN 0.387 nan 8.310 nan 0.000 0.470 248 M N 4.998 124.553 119.600 -0.076 0.000 2.073 248 M HA -0.121 4.360 4.480 0.000 0.000 0.258 248 M C 1.318 177.409 176.300 -0.347 0.000 1.070 248 M CA 2.269 57.453 55.300 -0.193 0.000 1.103 248 M CB -0.375 32.169 32.600 -0.093 0.000 1.321 248 M HN 0.642 nan 8.290 nan 0.000 0.405 249 V N 0.899 120.648 119.914 -0.275 0.000 2.287 249 V HA -0.292 3.828 4.120 0.000 0.000 0.248 249 V C 2.719 178.613 176.094 -0.332 0.000 1.053 249 V CA 2.022 64.079 62.300 -0.405 0.000 1.027 249 V CB -1.759 29.885 31.823 -0.299 0.000 0.646 249 V HN 0.675 nan 8.190 nan 0.000 0.447 250 A N 0.003 122.709 122.820 -0.190 0.000 1.873 250 A HA -0.294 4.026 4.320 0.000 0.000 0.218 250 A C 2.061 179.587 177.584 -0.096 0.000 1.193 250 A CA 2.263 54.239 52.037 -0.101 0.000 0.629 250 A CB -0.700 18.257 19.000 -0.071 0.000 0.826 250 A HN 0.567 nan 8.150 nan 0.000 0.447 251 D N -0.555 119.740 120.400 -0.175 0.000 2.144 251 D HA -0.066 4.574 4.640 0.000 0.000 0.200 251 D C 2.073 178.236 176.300 -0.228 0.000 0.978 251 D CA 1.401 55.314 54.000 -0.146 0.000 0.833 251 D CB -0.257 40.478 40.800 -0.108 0.000 0.961 251 D HN 0.235 nan 8.370 nan 0.000 0.470 252 V N 0.556 120.211 119.914 -0.431 0.000 2.548 252 V HA -0.202 3.918 4.120 0.000 0.000 0.249 252 V C 2.259 178.252 176.094 -0.168 0.000 1.055 252 V CA 1.392 63.467 62.300 -0.376 0.000 1.065 252 V CB -0.472 31.056 31.823 -0.492 0.000 0.681 252 V HN 0.198 nan 8.190 nan 0.000 0.462 253 H N 0.608 119.532 119.070 -0.243 0.000 2.357 253 H HA -0.112 4.443 4.556 -0.001 0.000 0.301 253 H C 2.464 177.787 175.328 -0.008 0.000 1.082 253 H CA 2.055 58.066 56.048 -0.061 0.000 1.342 253 H CB -0.061 29.692 29.762 -0.014 0.000 1.389 253 H HN 0.204 nan 8.280 nan 0.000 0.511 254 R N -0.426 120.074 120.500 0.001 0.000 2.096 254 R HA -0.125 4.215 4.340 0.000 0.000 0.235 254 R C 1.757 178.089 176.300 0.053 0.000 1.127 254 R CA 1.865 58.000 56.100 0.058 0.000 0.968 254 R CB -0.284 30.097 30.300 0.136 0.000 0.861 254 R HN 0.376 nan 8.270 nan 0.000 0.440 255 T N 1.897 116.466 114.554 0.026 0.000 2.708 255 T HA -0.170 4.180 4.350 0.000 0.000 0.266 255 T C 1.710 176.408 174.700 -0.003 0.000 1.037 255 T CA 1.318 63.447 62.100 0.049 0.000 1.146 255 T CB -0.284 68.627 68.868 0.071 0.000 0.865 255 T HN 0.165 nan 8.240 nan 0.000 0.435 256 L N 1.299 122.483 121.223 -0.065 0.000 2.012 256 L HA -0.069 4.271 4.340 0.000 0.000 0.210 256 L C 2.437 179.204 176.870 -0.171 0.000 1.073 256 L CA 1.625 56.406 54.840 -0.099 0.000 0.748 256 L CB -0.766 41.237 42.059 -0.094 0.000 0.891 256 L HN 0.084 nan 8.230 nan 0.000 0.431 257 V N -1.383 118.352 119.914 -0.299 0.000 2.270 257 V HA -0.275 3.845 4.120 0.000 0.000 0.245 257 V C 1.999 177.865 176.094 -0.380 0.000 1.043 257 V CA 1.961 64.009 62.300 -0.420 0.000 1.014 257 V CB -0.677 30.774 31.823 -0.621 0.000 0.645 257 V HN 0.467 nan 8.190 nan 0.000 0.447 258 Y N -0.136 120.107 120.300 -0.095 0.000 2.458 258 Y HA 0.521 5.068 4.550 -0.005 0.000 0.254 258 Y C 1.355 177.223 175.900 -0.052 0.000 1.120 258 Y CA 0.325 58.386 58.100 -0.067 0.000 1.282 258 Y CB 0.185 38.609 38.460 -0.060 0.000 1.109 258 Y HN 0.364 nan 8.280 nan 0.000 0.526 259 G N -0.346 108.508 108.800 0.090 0.000 2.757 259 G HA2 0.319 4.280 3.960 0.000 0.000 0.638 259 G HA3 0.319 4.280 3.960 0.000 0.000 0.638 259 G C 0.165 175.120 174.900 0.092 0.000 1.344 259 G CA -0.454 44.686 45.100 0.067 0.000 0.855 259 G HN 1.134 nan 8.290 nan 0.000 0.537 260 G N -1.253 107.613 108.800 0.111 0.000 2.378 260 G HA2 0.417 4.377 3.960 0.000 0.000 0.198 260 G HA3 0.417 4.377 3.960 0.000 0.000 0.198 260 G C -0.476 174.556 174.900 0.219 0.000 1.223 260 G CA 0.193 45.401 45.100 0.180 0.000 1.088 260 G HN 2.292 nan 8.290 nan 0.000 0.530 261 I N -0.453 120.279 120.570 0.270 0.000 2.656 261 I HA 0.728 4.898 4.170 0.000 0.000 0.292 261 I C -1.472 174.804 176.117 0.266 0.000 1.144 261 I CA -1.223 60.222 61.300 0.242 0.000 1.038 261 I CB 1.739 39.886 38.000 0.246 0.000 1.244 261 I HN 0.776 nan 8.210 nan 0.000 0.420 262 F N 8.308 128.297 119.950 0.064 0.000 2.444 262 F HA 0.726 5.253 4.527 -0.000 0.000 0.342 262 F C -1.819 173.975 175.800 -0.010 0.000 1.121 262 F CA -0.588 57.450 58.000 0.063 0.000 0.997 262 F CB 1.259 40.300 39.000 0.067 0.000 1.130 262 F HN 0.201 nan 8.300 nan 0.000 0.454 263 L N 7.307 128.058 121.223 -0.785 0.000 2.385 263 L HA 0.370 4.711 4.340 0.000 0.000 0.273 263 L C -1.485 174.906 176.870 -0.799 0.000 0.990 263 L CA -0.723 53.695 54.840 -0.704 0.000 0.821 263 L CB 1.610 43.334 42.059 -0.559 0.000 1.279 263 L HN 0.566 nan 8.230 nan 0.000 0.412 264 Y N 4.630 124.584 120.300 -0.577 0.000 2.748 264 Y HA 0.492 5.042 4.550 -0.000 0.000 0.359 264 Y C -2.528 173.272 175.900 -0.166 0.000 1.030 264 Y CA -2.626 55.306 58.100 -0.280 0.000 1.169 264 Y CB 0.830 39.238 38.460 -0.087 0.000 1.127 264 Y HN 0.397 nan 8.280 nan 0.000 0.644 265 P HA 0.370 nan 4.420 nan 0.000 0.278 265 P C -0.509 176.860 177.300 0.115 0.000 1.258 265 P CA -0.401 62.691 63.100 -0.014 0.000 0.811 265 P CB 1.277 32.907 31.700 -0.117 0.000 1.063 266 A N 2.121 125.012 122.820 0.118 0.000 2.425 266 A HA 0.418 4.738 4.320 0.000 0.000 0.242 266 A C 0.470 178.141 177.584 0.145 0.000 1.077 266 A CA 0.118 52.236 52.037 0.136 0.000 0.781 266 A CB -0.736 18.340 19.000 0.126 0.000 1.020 266 A HN 0.806 nan 8.150 nan 0.000 0.494 267 N N 0.015 118.795 118.700 0.134 0.000 3.229 267 N HA 0.397 5.137 4.740 0.000 0.000 0.315 267 N C 0.003 175.567 175.510 0.091 0.000 1.520 267 N CA -0.751 52.374 53.050 0.124 0.000 0.769 267 N CB 0.220 38.797 38.487 0.150 0.000 1.766 267 N HN 0.286 nan 8.380 nan 0.000 0.618 268 K N 0.180 120.624 120.400 0.074 0.000 2.009 268 K HA -0.093 4.227 4.320 0.000 0.000 0.210 268 K C 1.640 178.265 176.600 0.041 0.000 1.049 268 K CA 1.556 57.873 56.287 0.050 0.000 0.929 268 K CB -0.200 32.323 32.500 0.038 0.000 0.714 268 K HN 0.590 nan 8.250 nan 0.000 0.440 269 K N 0.389 120.812 120.400 0.038 0.000 2.057 269 K HA 0.001 4.321 4.320 0.000 0.000 0.206 269 K C 0.045 176.668 176.600 0.038 0.000 1.050 269 K CA 1.243 57.545 56.287 0.026 0.000 0.935 269 K CB 0.119 32.623 32.500 0.005 0.000 0.715 269 K HN -0.030 nan 8.250 nan 0.000 0.439 270 S N 1.955 117.692 115.700 0.062 0.000 2.269 270 S HA 0.228 4.698 4.470 0.000 0.000 0.194 270 S C -2.229 172.420 174.600 0.081 0.000 1.547 270 S CA -1.230 57.014 58.200 0.074 0.000 1.186 270 S CB 1.711 64.975 63.200 0.107 0.000 1.069 270 S HN 0.260 nan 8.310 nan 0.000 0.473 271 P HA 0.026 nan 4.420 nan 0.000 0.233 271 P C 0.055 177.394 177.300 0.064 0.000 1.167 271 P CA 0.718 63.858 63.100 0.067 0.000 0.770 271 P CB -0.045 31.686 31.700 0.052 0.000 0.837 272 N N -0.480 118.251 118.700 0.052 0.000 2.275 272 N HA 0.294 5.034 4.740 0.000 0.000 0.236 272 N C 0.779 176.309 175.510 0.033 0.000 1.154 272 N CA 0.157 53.229 53.050 0.037 0.000 0.866 272 N CB 0.568 39.066 38.487 0.019 0.000 1.093 272 N HN 0.044 nan 8.380 nan 0.000 0.515 273 G N 1.743 110.584 108.800 0.068 0.000 2.692 273 G HA2 -0.356 3.604 3.960 0.000 0.000 0.248 273 G HA3 -0.356 3.604 3.960 0.000 0.000 0.248 273 G C 0.263 175.176 174.900 0.022 0.000 1.340 273 G CA 0.207 45.359 45.100 0.087 0.000 0.896 273 G HN 0.297 nan 8.290 nan 0.000 0.570 274 K N -1.235 119.091 120.400 -0.124 0.000 2.403 274 K HA 0.287 4.607 4.320 0.000 0.000 0.199 274 K C 1.343 177.787 176.600 -0.261 0.000 1.199 274 K CA -0.186 55.994 56.287 -0.178 0.000 0.924 274 K CB 0.037 32.463 32.500 -0.122 0.000 1.137 274 K HN 0.491 nan 8.250 nan 0.000 0.510 275 L N 3.493 124.453 121.223 -0.439 0.000 2.483 275 L HA 0.105 4.445 4.340 0.000 0.000 0.276 275 L C 0.368 177.142 176.870 -0.161 0.000 1.213 275 L CA -0.361 54.317 54.840 -0.269 0.000 0.843 275 L CB 0.258 42.175 42.059 -0.236 0.000 1.107 275 L HN 0.113 nan 8.230 nan 0.000 0.487 276 R N 1.959 122.372 120.500 -0.145 0.000 2.390 276 R HA 0.114 4.454 4.340 0.000 0.000 0.291 276 R C 0.744 176.852 176.300 -0.321 0.000 1.070 276 R CA -0.552 55.386 56.100 -0.269 0.000 1.014 276 R CB 0.929 30.962 30.300 -0.446 0.000 1.007 276 R HN 0.512 nan 8.270 nan 0.000 0.466 277 L N 3.656 124.703 121.223 -0.294 0.000 2.027 277 L HA -0.090 4.250 4.340 0.000 0.000 0.206 277 L C 1.851 178.587 176.870 -0.224 0.000 1.074 277 L CA 1.769 56.488 54.840 -0.201 0.000 0.745 277 L CB -0.270 41.708 42.059 -0.135 0.000 0.898 277 L HN 0.588 nan 8.230 nan 0.000 0.433 278 L N -1.096 119.907 121.223 -0.368 0.000 2.109 278 L HA -0.135 4.205 4.340 0.000 0.000 0.207 278 L C 1.557 178.381 176.870 -0.076 0.000 1.086 278 L CA 1.298 56.018 54.840 -0.199 0.000 0.760 278 L CB -0.587 41.367 42.059 -0.175 0.000 0.910 278 L HN 0.535 nan 8.230 nan 0.000 0.437 279 Y N -3.243 117.073 120.300 0.026 0.000 2.675 279 Y HA 0.412 4.962 4.550 -0.000 0.000 0.248 279 Y C 1.256 177.181 175.900 0.040 0.000 1.161 279 Y CA -0.746 57.381 58.100 0.045 0.000 1.203 279 Y CB -0.344 38.126 38.460 0.015 0.000 1.262 279 Y HN 0.019 nan 8.280 nan 0.000 0.544 280 E N -0.603 119.608 120.200 0.018 0.000 3.203 280 E HA 0.084 4.434 4.350 0.000 0.000 0.200 280 E C 1.267 177.865 176.600 -0.003 0.000 1.089 280 E CA 0.736 57.159 56.400 0.038 0.000 1.430 280 E CB -0.239 29.479 29.700 0.031 0.000 1.328 280 E HN 0.297 nan 8.360 nan 0.000 0.580 281 C N 1.510 120.789 119.300 -0.035 0.000 2.489 281 C HA -0.014 4.446 4.460 0.000 0.000 0.279 281 C C 2.447 177.448 174.990 0.018 0.000 1.266 281 C CA 0.967 59.981 59.018 -0.006 0.000 1.707 281 C CB -1.170 26.554 27.740 -0.026 0.000 2.059 281 C HN 0.444 nan 8.230 nan 0.000 0.481 282 N N 0.940 119.651 118.700 0.017 0.000 2.058 282 N HA -0.103 4.637 4.740 0.000 0.000 0.191 282 N C -1.020 174.526 175.510 0.060 0.000 1.037 282 N CA 1.333 54.416 53.050 0.056 0.000 0.848 282 N CB -0.773 37.765 38.487 0.085 0.000 1.021 282 N HN 0.372 nan 8.380 nan 0.000 0.422 283 P HA -0.158 nan 4.420 nan 0.000 0.216 283 P C 1.118 178.449 177.300 0.052 0.000 1.153 283 P CA 1.299 64.391 63.100 -0.013 0.000 0.858 283 P CB 0.098 31.765 31.700 -0.056 0.000 0.789 284 M N -1.723 117.903 119.600 0.044 0.000 2.349 284 M HA 0.032 4.512 4.480 0.000 0.000 0.266 284 M C 2.039 178.376 176.300 0.061 0.000 1.076 284 M CA 1.248 56.574 55.300 0.044 0.000 1.126 284 M CB -1.718 30.866 32.600 -0.027 0.000 1.392 284 M HN -0.111 nan 8.290 nan 0.000 0.440 285 A N -0.684 122.178 122.820 0.071 0.000 1.873 285 A HA -0.201 4.119 4.320 0.000 0.000 0.215 285 A C 2.151 179.785 177.584 0.085 0.000 1.186 285 A CA 1.204 53.283 52.037 0.070 0.000 0.616 285 A CB -1.094 17.948 19.000 0.070 0.000 0.823 285 A HN 0.456 nan 8.150 nan 0.000 0.442 286 Y N 0.747 121.040 120.300 -0.011 0.000 2.128 286 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 286 Y C 2.403 178.290 175.900 -0.022 0.000 1.154 286 Y CA 2.146 60.233 58.100 -0.022 0.000 1.149 286 Y CB -0.321 38.110 38.460 -0.048 0.000 0.976 286 Y HN 0.075 nan 8.280 nan 0.000 0.505 287 V N 0.163 120.156 119.914 0.132 0.000 2.287 287 V HA -0.398 3.722 4.120 0.000 0.000 0.248 287 V C 2.432 178.519 176.094 -0.010 0.000 1.053 287 V CA 2.111 64.440 62.300 0.048 0.000 1.027 287 V CB -0.669 31.221 31.823 0.113 0.000 0.646 287 V HN 0.462 nan 8.190 nan 0.000 0.447 288 M N -0.639 118.967 119.600 0.010 0.000 2.117 288 M HA -0.155 4.325 4.480 0.000 0.000 0.262 288 M C 2.202 178.476 176.300 -0.043 0.000 1.065 288 M CA 1.674 56.971 55.300 -0.005 0.000 1.114 288 M CB -1.065 31.545 32.600 0.016 0.000 1.361 288 M HN 0.475 nan 8.290 nan 0.000 0.408 289 E N -0.256 119.898 120.200 -0.077 0.000 2.072 289 E HA -0.147 4.203 4.350 0.000 0.000 0.190 289 E C 1.916 178.427 176.600 -0.149 0.000 0.982 289 E CA 0.700 57.036 56.400 -0.106 0.000 0.803 289 E CB 0.016 29.646 29.700 -0.116 0.000 0.755 289 E HN 0.318 nan 8.360 nan 0.000 0.453 290 K N 0.342 120.598 120.400 -0.239 0.000 2.360 290 K HA -0.054 4.266 4.320 0.000 0.000 0.201 290 K C 1.462 177.991 176.600 -0.117 0.000 1.046 290 K CA 0.684 56.840 56.287 -0.219 0.000 0.945 290 K CB 0.024 32.338 32.500 -0.309 0.000 0.750 290 K HN 0.037 nan 8.250 nan 0.000 0.464 291 A N 0.044 122.810 122.820 -0.090 0.000 2.379 291 A HA 0.387 4.708 4.320 0.000 0.000 0.236 291 A C 1.126 178.682 177.584 -0.047 0.000 1.272 291 A CA 0.555 52.556 52.037 -0.061 0.000 0.886 291 A CB -0.146 18.823 19.000 -0.050 0.000 0.962 291 A HN 0.303 nan 8.150 nan 0.000 0.504 292 G N -1.565 107.206 108.800 -0.049 0.000 2.143 292 G HA2 -0.044 3.916 3.960 0.000 0.000 0.248 292 G HA3 -0.044 3.916 3.960 0.000 0.000 0.248 292 G C 0.656 175.545 174.900 -0.019 0.000 0.991 292 G CA 0.404 45.485 45.100 -0.032 0.000 0.689 292 G HN 1.355 nan 8.290 nan 0.000 0.522 293 G N -1.372 107.416 108.800 -0.019 0.000 2.613 293 G HA2 0.755 4.715 3.960 0.000 0.000 0.303 293 G HA3 0.755 4.715 3.960 0.000 0.000 0.303 293 G C -0.087 174.813 174.900 0.001 0.000 1.312 293 G CA -0.897 44.203 45.100 -0.000 0.000 1.036 293 G HN 0.321 nan 8.290 nan 0.000 0.513 294 M N -0.170 119.438 119.600 0.014 0.000 2.598 294 M HA 0.618 5.098 4.480 0.000 0.000 0.317 294 M C -0.552 175.758 176.300 0.015 0.000 1.179 294 M CA -0.790 54.517 55.300 0.012 0.000 0.936 294 M CB 2.585 35.194 32.600 0.016 0.000 1.713 294 M HN 0.599 nan 8.290 nan 0.000 0.460 295 A N 1.487 124.313 122.820 0.011 0.000 2.442 295 A HA 0.693 5.013 4.320 0.000 0.000 0.284 295 A C -0.884 176.699 177.584 -0.001 0.000 1.058 295 A CA -0.539 51.506 52.037 0.012 0.000 0.738 295 A CB 1.691 20.708 19.000 0.029 0.000 1.242 295 A HN 0.721 nan 8.150 nan 0.000 0.421 296 T N 0.110 114.650 114.554 -0.024 0.000 2.906 296 T HA 0.562 4.912 4.350 0.000 0.000 0.295 296 T C 1.213 175.874 174.700 -0.065 0.000 1.075 296 T CA 0.465 62.541 62.100 -0.040 0.000 1.005 296 T CB 1.464 70.305 68.868 -0.046 0.000 1.136 296 T HN 1.174 nan 8.240 nan 0.000 0.498 297 T N -0.195 114.320 114.554 -0.066 0.000 3.081 297 T HA 0.406 4.756 4.350 0.000 0.000 0.255 297 T C 1.594 176.208 174.700 -0.143 0.000 1.113 297 T CA 1.144 63.201 62.100 -0.070 0.000 1.082 297 T CB -0.126 68.722 68.868 -0.034 0.000 0.939 297 T HN 1.421 nan 8.240 nan 0.000 0.506 298 G N 1.680 110.332 108.800 -0.246 0.000 2.493 298 G HA2 -0.237 3.723 3.960 0.000 0.000 0.206 298 G HA3 -0.237 3.723 3.960 0.000 0.000 0.206 298 G C 0.994 175.591 174.900 -0.504 0.000 1.109 298 G CA 0.200 44.879 45.100 -0.701 0.000 0.689 298 G HN 0.493 nan 8.290 nan 0.000 0.516 299 K N 1.052 121.359 120.400 -0.156 0.000 2.313 299 K HA 0.286 4.606 4.320 0.000 0.000 0.197 299 K C 0.864 177.464 176.600 0.001 0.000 1.061 299 K CA 1.113 57.407 56.287 0.011 0.000 0.980 299 K CB 0.369 32.916 32.500 0.078 0.000 0.888 299 K HN 0.712 nan 8.250 nan 0.000 0.502 300 E N 0.078 120.267 120.200 -0.018 0.000 2.433 300 E HA 0.562 4.912 4.350 0.000 0.000 0.273 300 E C -1.385 175.208 176.600 -0.011 0.000 0.950 300 E CA -1.186 55.211 56.400 -0.004 0.000 0.796 300 E CB 1.398 31.102 29.700 0.008 0.000 1.330 300 E HN -0.053 nan 8.360 nan 0.000 0.455 301 A N 1.290 124.111 122.820 0.002 0.000 2.492 301 A HA 0.203 4.523 4.320 0.000 0.000 0.254 301 A C 1.196 178.787 177.584 0.013 0.000 1.091 301 A CA -0.389 51.653 52.037 0.007 0.000 0.768 301 A CB 0.282 19.292 19.000 0.016 0.000 1.028 301 A HN 0.511 nan 8.150 nan 0.000 0.498 302 V N 3.530 123.452 119.914 0.013 0.000 2.278 302 V HA -0.306 3.814 4.120 0.000 0.000 0.251 302 V C 2.341 178.457 176.094 0.037 0.000 1.062 302 V CA 2.482 64.794 62.300 0.019 0.000 1.038 302 V CB -0.911 30.925 31.823 0.023 0.000 0.646 302 V HN 0.848 nan 8.190 nan 0.000 0.447 303 L N -0.398 120.857 121.223 0.053 0.000 2.362 303 L HA -0.111 4.229 4.340 0.000 0.000 0.219 303 L C 1.971 178.883 176.870 0.070 0.000 1.134 303 L CA 1.010 55.899 54.840 0.081 0.000 0.807 303 L CB -0.553 41.568 42.059 0.103 0.000 0.927 303 L HN 0.371 nan 8.230 nan 0.000 0.447 304 D N -0.428 120.000 120.400 0.047 0.000 2.333 304 D HA 0.022 4.662 4.640 0.000 0.000 0.208 304 D C 0.759 177.076 176.300 0.028 0.000 0.984 304 D CA 0.335 54.358 54.000 0.039 0.000 0.873 304 D CB 0.368 41.186 40.800 0.030 0.000 0.935 304 D HN 0.033 nan 8.370 nan 0.000 0.521 305 V N 2.499 122.426 119.914 0.023 0.000 2.540 305 V HA -0.035 4.085 4.120 0.000 0.000 0.297 305 V C 0.805 176.902 176.094 0.005 0.000 1.024 305 V CA 0.117 62.423 62.300 0.010 0.000 1.105 305 V CB 0.574 32.397 31.823 0.001 0.000 0.938 305 V HN -0.017 nan 8.190 nan 0.000 0.482 306 I N 8.263 128.832 120.570 -0.002 0.000 2.301 306 I HA 0.300 4.470 4.170 0.000 0.000 0.292 306 I C -1.871 174.231 176.117 -0.026 0.000 1.046 306 I CA -1.685 59.607 61.300 -0.014 0.000 1.282 306 I CB 1.195 39.189 38.000 -0.009 0.000 1.409 306 I HN 0.482 nan 8.210 nan 0.000 0.484 307 P HA 0.196 nan 4.420 nan 0.000 0.277 307 P C 0.368 177.639 177.300 -0.049 0.000 1.240 307 P CA -0.265 62.803 63.100 -0.053 0.000 0.798 307 P CB 1.045 32.697 31.700 -0.080 0.000 0.979 308 T N -3.947 110.583 114.554 -0.041 0.000 2.958 308 T HA 0.171 4.521 4.350 0.000 0.000 0.256 308 T C 0.153 174.833 174.700 -0.033 0.000 0.983 308 T CA 0.089 62.170 62.100 -0.032 0.000 0.924 308 T CB 0.142 68.999 68.868 -0.018 0.000 1.136 308 T HN 0.365 nan 8.240 nan 0.000 0.506 309 D N 1.053 121.429 120.400 -0.041 0.000 2.787 309 D HA 0.308 4.948 4.640 0.000 0.000 0.246 309 D C 1.248 177.499 176.300 -0.081 0.000 1.150 309 D CA -0.617 53.358 54.000 -0.041 0.000 0.864 309 D CB 2.403 43.196 40.800 -0.012 0.000 1.481 309 D HN 0.274 nan 8.370 nan 0.000 0.509 310 I N 1.076 121.573 120.570 -0.123 0.000 2.454 310 I HA -0.110 4.060 4.170 0.000 0.000 0.254 310 I C 0.730 176.649 176.117 -0.329 0.000 1.156 310 I CA 1.010 62.170 61.300 -0.234 0.000 1.433 310 I CB -0.100 37.724 38.000 -0.293 0.000 1.082 310 I HN 0.261 nan 8.210 nan 0.000 0.432 311 H N 2.355 121.417 119.070 -0.013 0.000 2.507 311 H HA 0.238 4.794 4.556 -0.000 0.000 0.294 311 H C 0.317 175.607 175.328 -0.063 0.000 1.064 311 H CA -0.237 55.813 56.048 0.004 0.000 1.138 311 H CB -0.062 29.724 29.762 0.039 0.000 1.515 311 H HN 0.630 nan 8.280 nan 0.000 0.547 312 Q N 1.234 121.013 119.800 -0.035 0.000 2.340 312 Q HA 0.234 4.574 4.340 0.000 0.000 0.249 312 Q C -0.475 175.476 176.000 -0.083 0.000 0.957 312 Q CA -0.422 55.355 55.803 -0.043 0.000 0.882 312 Q CB 1.250 29.960 28.738 -0.046 0.000 1.235 312 Q HN 0.175 nan 8.270 nan 0.000 0.439 313 R N 1.101 121.569 120.500 -0.054 0.000 2.474 313 R HA 0.698 5.038 4.340 0.000 0.000 0.295 313 R C -1.036 175.232 176.300 -0.053 0.000 0.980 313 R CA -0.549 55.513 56.100 -0.065 0.000 0.934 313 R CB 1.818 32.094 30.300 -0.040 0.000 1.101 313 R HN 0.749 nan 8.270 nan 0.000 0.469 314 A N 3.993 126.775 122.820 -0.063 0.000 2.365 314 A HA 0.650 4.970 4.320 0.000 0.000 0.318 314 A C -2.531 175.039 177.584 -0.024 0.000 1.091 314 A CA -2.059 49.956 52.037 -0.036 0.000 0.763 314 A CB 1.363 20.341 19.000 -0.037 0.000 1.248 314 A HN 0.384 nan 8.150 nan 0.000 0.442 315 P HA 0.352 nan 4.420 nan 0.000 0.271 315 P C -0.778 176.522 177.300 -0.000 0.000 1.218 315 P CA -0.157 62.955 63.100 0.019 0.000 0.780 315 P CB 1.122 32.838 31.700 0.028 0.000 0.901 316 V N 4.260 124.179 119.914 0.009 0.000 2.612 316 V HA 0.535 4.655 4.120 0.000 0.000 0.301 316 V C -1.422 174.632 176.094 -0.066 0.000 1.059 316 V CA -0.609 61.697 62.300 0.011 0.000 0.886 316 V CB 1.262 33.144 31.823 0.098 0.000 1.007 316 V HN 0.243 nan 8.190 nan 0.000 0.426 317 I N 8.015 128.508 120.570 -0.129 0.000 2.447 317 I HA 0.739 4.909 4.170 0.000 0.000 0.287 317 I C -0.628 175.441 176.117 -0.079 0.000 1.023 317 I CA -0.288 60.867 61.300 -0.242 0.000 1.083 317 I CB 1.775 39.432 38.000 -0.570 0.000 1.245 317 I HN 0.686 nan 8.210 nan 0.000 0.434 318 L N 4.075 125.313 121.223 0.024 0.000 2.479 318 L HA 1.168 5.508 4.340 0.000 0.000 0.255 318 L C -0.025 176.906 176.870 0.101 0.000 1.026 318 L CA -0.323 54.562 54.840 0.075 0.000 0.842 318 L CB 1.618 43.746 42.059 0.115 0.000 1.444 318 L HN 0.786 nan 8.230 nan 0.000 0.409 319 G N -0.544 108.303 108.800 0.079 0.000 2.247 319 G HA2 0.145 4.105 3.960 0.000 0.000 0.229 319 G HA3 0.145 4.105 3.960 0.000 0.000 0.229 319 G C -1.154 173.787 174.900 0.069 0.000 1.345 319 G CA -0.376 44.777 45.100 0.089 0.000 1.100 319 G HN 0.830 nan 8.290 nan 0.000 0.473 320 S N 3.318 119.071 115.700 0.088 0.000 2.533 320 S HA 0.369 4.839 4.470 0.000 0.000 0.282 320 S C -0.731 173.915 174.600 0.077 0.000 1.304 320 S CA -0.041 58.206 58.200 0.078 0.000 1.063 320 S CB 1.684 64.942 63.200 0.096 0.000 0.881 320 S HN 0.517 nan 8.310 nan 0.000 0.493 321 P HA -0.175 nan 4.420 nan 0.000 0.215 321 P C 0.677 178.018 177.300 0.067 0.000 1.157 321 P CA 1.306 64.436 63.100 0.049 0.000 0.874 321 P CB 0.081 31.801 31.700 0.034 0.000 0.790 322 D N -0.464 119.985 120.400 0.080 0.000 2.149 322 D HA -0.144 4.496 4.640 0.000 0.000 0.198 322 D C 1.705 178.088 176.300 0.139 0.000 0.990 322 D CA 1.085 55.145 54.000 0.100 0.000 0.839 322 D CB -0.606 40.258 40.800 0.106 0.000 0.948 322 D HN 0.210 nan 8.370 nan 0.000 0.460 323 D N -0.507 119.994 120.400 0.169 0.000 2.162 323 D HA -0.047 4.593 4.640 0.000 0.000 0.203 323 D C 2.221 178.609 176.300 0.146 0.000 0.967 323 D CA 0.379 54.521 54.000 0.236 0.000 0.840 323 D CB 0.032 41.016 40.800 0.306 0.000 0.972 323 D HN 0.099 nan 8.370 nan 0.000 0.482 324 V N 1.441 121.405 119.914 0.084 0.000 2.427 324 V HA -0.166 3.954 4.120 0.000 0.000 0.248 324 V C 2.660 178.785 176.094 0.052 0.000 1.051 324 V CA 0.899 63.218 62.300 0.032 0.000 1.048 324 V CB -0.406 31.430 31.823 0.021 0.000 0.666 324 V HN 0.158 nan 8.190 nan 0.000 0.456 325 L N -0.164 121.093 121.223 0.057 0.000 2.083 325 L HA -0.209 4.131 4.340 0.000 0.000 0.209 325 L C 2.600 179.499 176.870 0.048 0.000 1.083 325 L CA 1.829 56.698 54.840 0.048 0.000 0.752 325 L CB -0.486 41.603 42.059 0.050 0.000 0.899 325 L HN 0.412 nan 8.230 nan 0.000 0.433 326 E N -0.155 120.097 120.200 0.086 0.000 2.106 326 E HA -0.246 4.104 4.350 0.000 0.000 0.192 326 E C 2.104 178.740 176.600 0.059 0.000 0.984 326 E CA 0.951 57.428 56.400 0.128 0.000 0.806 326 E CB -0.009 29.841 29.700 0.249 0.000 0.750 326 E HN 0.411 nan 8.360 nan 0.000 0.458 327 F N 0.972 120.716 119.950 -0.343 0.000 2.186 327 F HA -0.102 4.425 4.527 0.000 0.000 0.299 327 F C 1.772 177.440 175.800 -0.219 0.000 1.090 327 F CA 1.037 58.649 58.000 -0.646 0.000 1.307 327 F CB -0.002 38.427 39.000 -0.952 0.000 1.019 327 F HN -0.029 nan 8.300 nan 0.000 0.489 328 L N -0.183 120.948 121.223 -0.154 0.000 2.156 328 L HA -0.143 4.197 4.340 0.000 0.000 0.208 328 L C 2.352 179.170 176.870 -0.086 0.000 1.095 328 L CA 1.075 55.834 54.840 -0.134 0.000 0.770 328 L CB -0.537 41.510 42.059 -0.020 0.000 0.914 328 L HN 0.031 nan 8.230 nan 0.000 0.439 329 K N -0.337 120.029 120.400 -0.056 0.000 2.026 329 K HA -0.145 4.175 4.320 0.000 0.000 0.208 329 K C 1.969 178.546 176.600 -0.037 0.000 1.048 329 K CA 1.227 57.500 56.287 -0.023 0.000 0.929 329 K CB -0.179 32.326 32.500 0.009 0.000 0.713 329 K HN 0.037 nan 8.250 nan 0.000 0.439 330 V N 0.002 119.871 119.914 -0.076 0.000 2.358 330 V HA -0.231 3.889 4.120 0.000 0.000 0.246 330 V C 1.856 177.893 176.094 -0.095 0.000 1.047 330 V CA 1.522 63.790 62.300 -0.052 0.000 1.035 330 V CB -0.502 31.300 31.823 -0.036 0.000 0.658 330 V HN 0.292 nan 8.190 nan 0.000 0.452 331 Y N 1.270 121.290 120.300 -0.466 0.000 2.165 331 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 331 Y C 2.520 178.323 175.900 -0.161 0.000 1.155 331 Y CA 2.264 60.100 58.100 -0.440 0.000 1.164 331 Y CB -0.044 38.035 38.460 -0.634 0.000 0.978 331 Y HN 0.322 nan 8.280 nan 0.000 0.513 332 E N -0.084 120.112 120.200 -0.006 0.000 2.106 332 E HA -0.208 4.142 4.350 0.000 0.000 0.192 332 E C 2.175 178.737 176.600 -0.064 0.000 0.984 332 E CA 1.189 57.579 56.400 -0.016 0.000 0.806 332 E CB -0.149 29.560 29.700 0.015 0.000 0.750 332 E HN 0.349 nan 8.360 nan 0.000 0.458 333 K N 0.125 120.495 120.400 -0.050 0.000 2.074 333 K HA -0.222 4.098 4.320 0.000 0.000 0.209 333 K C 1.107 177.585 176.600 -0.202 0.000 1.048 333 K CA 1.666 57.894 56.287 -0.098 0.000 0.926 333 K CB -0.097 32.365 32.500 -0.063 0.000 0.713 333 K HN 0.240 nan 8.250 nan 0.000 0.444 334 H N -0.622 118.331 119.070 -0.195 0.000 2.533 334 H HA 0.201 4.757 4.556 0.000 0.000 0.271 334 H C 0.707 175.881 175.328 -0.258 0.000 1.000 334 H CA 0.648 56.567 56.048 -0.216 0.000 1.149 334 H CB 0.621 30.235 29.762 -0.246 0.000 1.375 334 H HN 0.254 nan 8.280 nan 0.000 0.582 335 S N -1.776 113.826 115.700 -0.163 0.000 2.025 335 S HA -0.240 4.230 4.470 0.000 0.000 0.231 335 S C 0.814 175.241 174.600 -0.289 0.000 1.075 335 S CA 1.196 59.300 58.200 -0.161 0.000 1.586 335 S CB -1.203 61.934 63.200 -0.105 0.000 2.055 335 S HN 0.857 nan 8.310 nan 0.000 0.569 336 A N 0.000 122.472 122.820 -0.581 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