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 3kc1_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 KVYEKHS 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 0.000 176.320 176.300 0.033 0.000 2.045 9 D CA 0.000 54.015 54.000 0.025 0.000 0.868 9 D CB 0.000 40.817 40.800 0.029 0.000 0.688 10 V N 2.871 122.805 119.914 0.034 0.000 3.032 10 V HA 0.344 4.464 4.120 0.000 0.000 0.307 10 V C -0.151 175.984 176.094 0.068 0.000 1.097 10 V CA 0.468 62.794 62.300 0.044 0.000 1.191 10 V CB 1.129 32.976 31.823 0.039 0.000 0.964 10 V HN 0.621 nan 8.190 nan 0.000 0.494 11 N N 1.944 120.700 118.700 0.093 0.000 2.277 11 N HA 0.589 5.329 4.740 0.000 0.000 0.286 11 N C -0.807 174.818 175.510 0.192 0.000 1.140 11 N CA 0.041 53.180 53.050 0.148 0.000 0.799 11 N CB 2.520 41.116 38.487 0.182 0.000 1.596 11 N HN 0.921 nan 8.380 nan 0.000 0.473 12 T N -0.637 114.042 114.554 0.209 0.000 2.926 12 T HA 0.350 4.700 4.350 0.000 0.000 0.289 12 T C 1.127 175.935 174.700 0.179 0.000 1.054 12 T CA -0.674 61.550 62.100 0.206 0.000 1.015 12 T CB 1.184 70.124 68.868 0.120 0.000 1.167 12 T HN 0.219 nan 8.240 nan 0.000 0.526 13 L N 1.218 122.427 121.223 -0.023 0.000 2.046 13 L HA 0.033 4.373 4.340 0.000 0.000 0.208 13 L C 2.539 179.331 176.870 -0.131 0.000 1.077 13 L CA 2.262 56.833 54.840 -0.448 0.000 0.747 13 L CB -1.527 40.151 42.059 -0.635 0.000 0.896 13 L HN 0.970 nan 8.230 nan 0.000 0.432 14 T N -0.659 113.874 114.554 -0.035 0.000 2.708 14 T HA -0.239 4.111 4.350 0.000 0.000 0.266 14 T C 2.026 176.741 174.700 0.026 0.000 1.037 14 T CA 1.801 63.895 62.100 -0.010 0.000 1.146 14 T CB -0.244 68.626 68.868 0.003 0.000 0.865 14 T HN 0.313 nan 8.240 nan 0.000 0.435 15 R N -0.129 120.412 120.500 0.069 0.000 2.075 15 R HA -0.019 4.321 4.340 0.000 0.000 0.232 15 R C 2.166 178.534 176.300 0.114 0.000 1.126 15 R CA 1.197 57.346 56.100 0.082 0.000 0.963 15 R CB -0.509 29.851 30.300 0.100 0.000 0.858 15 R HN 0.388 nan 8.270 nan 0.000 0.435 16 F N 0.295 120.266 119.950 0.034 0.000 2.069 16 F HA -0.207 4.320 4.527 0.000 0.000 0.298 16 F C 1.848 177.657 175.800 0.015 0.000 1.113 16 F CA 1.657 59.698 58.000 0.068 0.000 1.214 16 F CB -0.375 38.740 39.000 0.191 0.000 0.978 16 F HN -0.174 nan 8.300 nan 0.000 0.474 17 V N 0.337 120.306 119.914 0.092 0.000 2.358 17 V HA -0.321 3.799 4.120 0.000 0.000 0.246 17 V C 2.332 178.367 176.094 -0.099 0.000 1.047 17 V CA 1.979 64.255 62.300 -0.040 0.000 1.035 17 V CB -0.668 31.139 31.823 -0.026 0.000 0.658 17 V HN 0.483 nan 8.190 nan 0.000 0.452 18 M N 0.650 120.214 119.600 -0.061 0.000 2.117 18 M HA -0.165 4.315 4.480 0.000 0.000 0.262 18 M C 1.964 178.216 176.300 -0.080 0.000 1.065 18 M CA 2.114 57.380 55.300 -0.057 0.000 1.114 18 M CB -0.572 32.010 32.600 -0.031 0.000 1.361 18 M HN 0.338 nan 8.290 nan 0.000 0.408 19 E N 0.084 120.220 120.200 -0.106 0.000 2.051 19 E HA -0.179 4.171 4.350 0.000 0.000 0.192 19 E C 1.851 178.352 176.600 -0.166 0.000 0.991 19 E CA 1.738 58.064 56.400 -0.123 0.000 0.799 19 E CB -0.289 29.335 29.700 -0.127 0.000 0.748 19 E HN 0.511 nan 8.360 nan 0.000 0.449 20 E N -0.211 119.825 120.200 -0.272 0.000 2.077 20 E HA -0.111 4.239 4.350 0.000 0.000 0.193 20 E C 2.087 178.609 176.600 -0.130 0.000 0.989 20 E CA 1.198 57.451 56.400 -0.246 0.000 0.800 20 E CB -0.817 28.668 29.700 -0.359 0.000 0.746 20 E HN 0.442 nan 8.360 nan 0.000 0.452 21 G N 1.543 110.278 108.800 -0.109 0.000 2.422 21 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 21 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 21 G C 1.678 176.553 174.900 -0.041 0.000 1.146 21 G CA 0.533 45.598 45.100 -0.058 0.000 0.769 21 G HN 0.120 nan 8.290 nan 0.000 0.547 22 R N 1.020 121.489 120.500 -0.051 0.000 2.096 22 R HA -0.018 4.322 4.340 0.000 0.000 0.235 22 R C 2.333 178.614 176.300 -0.032 0.000 1.127 22 R CA 1.431 57.509 56.100 -0.036 0.000 0.968 22 R CB -0.388 29.890 30.300 -0.038 0.000 0.861 22 R HN 0.324 nan 8.270 nan 0.000 0.440 23 K N -0.249 120.124 120.400 -0.044 0.000 2.211 23 K HA -0.036 4.284 4.320 0.000 0.000 0.203 23 K C 1.881 178.469 176.600 -0.020 0.000 1.050 23 K CA 1.206 57.472 56.287 -0.035 0.000 0.945 23 K CB -0.038 32.433 32.500 -0.048 0.000 0.732 23 K HN 0.167 nan 8.250 nan 0.000 0.451 24 A N 1.086 123.896 122.820 -0.017 0.000 2.167 24 A HA -0.050 4.271 4.320 0.000 0.000 0.214 24 A C 0.305 177.894 177.584 0.008 0.000 1.151 24 A CA 0.232 52.270 52.037 0.001 0.000 0.735 24 A CB -0.267 18.740 19.000 0.011 0.000 0.802 24 A HN 0.313 nan 8.150 nan 0.000 0.467 25 R N -1.189 119.312 120.500 0.002 0.000 3.322 25 R HA -0.190 4.151 4.340 0.000 0.000 0.253 25 R C 0.717 177.024 176.300 0.012 0.000 0.987 25 R CA 0.162 56.264 56.100 0.004 0.000 0.666 25 R CB -2.331 27.971 30.300 0.003 0.000 1.072 25 R HN 0.628 nan 8.270 nan 0.000 0.447 26 G N -0.378 108.434 108.800 0.020 0.000 2.940 26 G HA2 0.274 4.234 3.960 0.000 0.000 0.164 26 G HA3 0.274 4.234 3.960 0.000 0.000 0.164 26 G C 1.023 175.940 174.900 0.028 0.000 1.326 26 G CA 0.186 45.304 45.100 0.031 0.000 1.020 26 G HN 0.214 nan 8.290 nan 0.000 0.586 27 T N -3.778 110.801 114.554 0.041 0.000 3.067 27 T HA 0.355 4.706 4.350 0.000 0.000 0.257 27 T C 1.761 176.485 174.700 0.040 0.000 1.105 27 T CA 1.183 63.305 62.100 0.036 0.000 1.104 27 T CB 0.241 69.132 68.868 0.039 0.000 0.925 27 T HN 2.124 nan 8.240 nan 0.000 0.498 28 G N 1.070 109.901 108.800 0.052 0.000 2.176 28 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 28 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 28 G C 0.632 175.567 174.900 0.059 0.000 0.986 28 G CA 0.386 45.508 45.100 0.037 0.000 0.643 28 G HN 0.532 nan 8.290 nan 0.000 0.522 29 E N -0.580 119.693 120.200 0.122 0.000 2.038 29 E HA -0.084 4.266 4.350 0.000 0.000 0.195 29 E C 2.473 179.156 176.600 0.138 0.000 1.000 29 E CA 1.418 57.928 56.400 0.184 0.000 0.803 29 E CB -0.121 29.758 29.700 0.297 0.000 0.750 29 E HN 0.439 nan 8.360 nan 0.000 0.448 30 L N 1.049 122.337 121.223 0.108 0.000 2.127 30 L HA -0.169 4.171 4.340 0.000 0.000 0.211 30 L C 2.139 178.917 176.870 -0.153 0.000 1.089 30 L CA 1.843 56.533 54.840 -0.250 0.000 0.757 30 L CB -0.644 41.203 42.059 -0.354 0.000 0.899 30 L HN 0.068 nan 8.230 nan 0.000 0.434 31 T N -0.941 113.572 114.554 -0.069 0.000 2.708 31 T HA -0.171 4.180 4.350 0.000 0.000 0.266 31 T C 1.824 176.483 174.700 -0.070 0.000 1.037 31 T CA 1.409 63.468 62.100 -0.069 0.000 1.146 31 T CB -0.144 68.698 68.868 -0.043 0.000 0.865 31 T HN 0.376 nan 8.240 nan 0.000 0.435 32 Q N 0.540 120.316 119.800 -0.040 0.000 2.124 32 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 32 Q C 2.404 178.371 176.000 -0.054 0.000 0.977 32 Q CA 0.890 56.674 55.803 -0.033 0.000 0.850 32 Q CB -0.674 28.067 28.738 0.004 0.000 0.901 32 Q HN 0.481 nan 8.270 nan 0.000 0.429 33 L N 0.191 121.372 121.223 -0.069 0.000 2.017 33 L HA -0.182 4.158 4.340 0.000 0.000 0.208 33 L C 2.215 178.975 176.870 -0.183 0.000 1.073 33 L CA 1.070 55.842 54.840 -0.113 0.000 0.745 33 L CB -0.220 41.743 42.059 -0.159 0.000 0.894 33 L HN 0.189 nan 8.230 nan 0.000 0.432 34 L N -0.365 120.736 121.223 -0.203 0.000 2.093 34 L HA -0.215 4.125 4.340 0.000 0.000 0.208 34 L C 2.171 178.914 176.870 -0.211 0.000 1.085 34 L CA 1.670 56.363 54.840 -0.246 0.000 0.755 34 L CB -0.740 41.193 42.059 -0.210 0.000 0.904 34 L HN 0.411 nan 8.230 nan 0.000 0.435 35 N N -0.623 117.991 118.700 -0.143 0.000 2.084 35 N HA -0.163 4.577 4.740 0.000 0.000 0.190 35 N C 1.928 177.377 175.510 -0.101 0.000 1.030 35 N CA 1.433 54.419 53.050 -0.105 0.000 0.849 35 N CB -0.029 38.416 38.487 -0.070 0.000 1.012 35 N HN 0.185 nan 8.380 nan 0.000 0.423 36 S N 0.979 116.616 115.700 -0.104 0.000 2.368 36 S HA -0.084 4.386 4.470 0.000 0.000 0.225 36 S C 1.854 176.372 174.600 -0.137 0.000 1.030 36 S CA 0.619 58.762 58.200 -0.095 0.000 0.999 36 S CB -0.280 62.873 63.200 -0.078 0.000 0.844 36 S HN 0.206 nan 8.310 nan 0.000 0.459 37 L N 1.607 122.702 121.223 -0.213 0.000 2.046 37 L HA -0.050 4.290 4.340 0.000 0.000 0.208 37 L C 2.514 179.246 176.870 -0.229 0.000 1.077 37 L CA 1.451 56.114 54.840 -0.295 0.000 0.747 37 L CB -1.193 40.573 42.059 -0.489 0.000 0.896 37 L HN 0.501 nan 8.230 nan 0.000 0.432 38 C N -0.979 118.198 119.300 -0.205 0.000 2.413 38 C HA -0.207 4.253 4.460 0.000 0.000 0.276 38 C C 2.723 177.748 174.990 0.059 0.000 1.236 38 C CA 1.745 60.703 59.018 -0.100 0.000 1.735 38 C CB -1.108 26.575 27.740 -0.094 0.000 2.031 38 C HN 0.655 nan 8.230 nan 0.000 0.474 39 T N 0.870 115.427 114.554 0.004 0.000 2.746 39 T HA -0.082 4.268 4.350 0.000 0.000 0.267 39 T C 2.131 176.841 174.700 0.016 0.000 1.039 39 T CA 1.848 63.958 62.100 0.018 0.000 1.142 39 T CB -0.586 68.273 68.868 -0.014 0.000 0.866 39 T HN 0.737 nan 8.240 nan 0.000 0.444 40 A N 0.900 123.707 122.820 -0.022 0.000 1.902 40 A HA -0.055 4.265 4.320 0.000 0.000 0.217 40 A C 2.578 180.182 177.584 0.033 0.000 1.181 40 A CA 1.347 53.370 52.037 -0.023 0.000 0.623 40 A CB -1.027 17.923 19.000 -0.083 0.000 0.818 40 A HN 0.356 nan 8.150 nan 0.000 0.443 41 V N 0.258 120.218 119.914 0.078 0.000 2.343 41 V HA -0.291 3.830 4.120 0.000 0.000 0.247 41 V C 2.443 178.699 176.094 0.269 0.000 1.051 41 V CA 2.384 64.820 62.300 0.226 0.000 1.036 41 V CB -0.656 31.302 31.823 0.225 0.000 0.654 41 V HN 0.558 nan 8.190 nan 0.000 0.451 42 K N 0.117 120.645 120.400 0.212 0.000 2.097 42 K HA -0.093 4.227 4.320 0.000 0.000 0.205 42 K C 2.279 178.895 176.600 0.028 0.000 1.050 42 K CA 1.392 57.740 56.287 0.103 0.000 0.938 42 K CB -0.349 32.169 32.500 0.029 0.000 0.718 42 K HN 0.488 nan 8.250 nan 0.000 0.442 43 A N 1.464 124.294 122.820 0.017 0.000 1.898 43 A HA -0.099 4.221 4.320 0.000 0.000 0.216 43 A C 2.099 179.651 177.584 -0.054 0.000 1.181 43 A CA 1.068 53.094 52.037 -0.018 0.000 0.620 43 A CB -0.466 18.525 19.000 -0.015 0.000 0.819 43 A HN 0.139 nan 8.150 nan 0.000 0.442 44 I N -0.820 119.712 120.570 -0.063 0.000 2.179 44 I HA -0.218 3.952 4.170 0.000 0.000 0.242 44 I C 2.839 178.732 176.117 -0.374 0.000 1.088 44 I CA 1.473 62.664 61.300 -0.182 0.000 1.357 44 I CB -0.308 37.600 38.000 -0.154 0.000 1.051 44 I HN 0.402 nan 8.210 nan 0.000 0.409 45 S N 0.013 115.512 115.700 -0.335 0.000 2.359 45 S HA -0.266 4.204 4.470 0.000 0.000 0.224 45 S C 2.307 176.812 174.600 -0.159 0.000 1.035 45 S CA 2.179 60.202 58.200 -0.296 0.000 1.018 45 S CB -0.369 62.875 63.200 0.074 0.000 0.876 45 S HN 0.472 nan 8.310 nan 0.000 0.448 46 S N 0.619 116.263 115.700 -0.093 0.000 2.359 46 S HA -0.091 4.379 4.470 0.000 0.000 0.224 46 S C 2.052 176.613 174.600 -0.066 0.000 1.035 46 S CA 1.644 59.807 58.200 -0.061 0.000 1.018 46 S CB -0.783 62.391 63.200 -0.043 0.000 0.876 46 S HN 0.696 nan 8.310 nan 0.000 0.448 47 A N 0.512 123.281 122.820 -0.085 0.000 1.930 47 A HA 0.056 4.376 4.320 0.000 0.000 0.217 47 A C 2.337 179.873 177.584 -0.079 0.000 1.175 47 A CA 1.536 53.533 52.037 -0.067 0.000 0.627 47 A CB -0.902 18.060 19.000 -0.064 0.000 0.815 47 A HN 0.453 nan 8.150 nan 0.000 0.443 48 V N -0.075 119.751 119.914 -0.148 0.000 2.343 48 V HA -0.213 3.907 4.120 0.000 0.000 0.247 48 V C 2.423 178.479 176.094 -0.063 0.000 1.051 48 V CA 2.146 64.366 62.300 -0.134 0.000 1.036 48 V CB -0.757 30.907 31.823 -0.264 0.000 0.654 48 V HN 0.445 nan 8.190 nan 0.000 0.451 49 R N 0.209 120.674 120.500 -0.057 0.000 2.339 49 R HA 0.069 4.409 4.340 0.000 0.000 0.199 49 R C 0.701 176.991 176.300 -0.016 0.000 1.018 49 R CA 0.072 56.159 56.100 -0.022 0.000 1.036 49 R CB -0.350 29.941 30.300 -0.015 0.000 0.899 49 R HN 0.304 nan 8.270 nan 0.000 0.473 50 K N -1.655 118.735 120.400 -0.016 0.000 3.192 50 K HA -0.176 4.144 4.320 0.000 0.000 0.278 50 K C -0.502 176.104 176.600 0.010 0.000 1.164 50 K CA 0.922 57.210 56.287 0.002 0.000 0.816 50 K CB -2.521 29.980 32.500 0.003 0.000 1.256 50 K HN 0.341 nan 8.250 nan 0.000 0.497 51 A N 0.136 122.959 122.820 0.005 0.000 2.520 51 A HA 0.472 4.792 4.320 0.000 0.000 0.245 51 A C 1.599 179.209 177.584 0.044 0.000 1.072 51 A CA 1.206 53.252 52.037 0.016 0.000 0.761 51 A CB 0.106 19.109 19.000 0.005 0.000 1.004 51 A HN 1.211 nan 8.150 nan 0.000 0.499 52 G N 1.744 110.586 108.800 0.070 0.000 2.179 52 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 52 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 52 G C 0.904 175.891 174.900 0.145 0.000 0.977 52 G CA 0.491 45.676 45.100 0.142 0.000 0.641 52 G HN 1.188 nan 8.290 nan 0.000 0.533 53 I N 0.650 121.279 120.570 0.099 0.000 2.423 53 I HA -0.011 4.159 4.170 0.000 0.000 0.254 53 I C 2.803 179.031 176.117 0.184 0.000 1.151 53 I CA 2.012 63.397 61.300 0.141 0.000 1.421 53 I CB -0.181 37.872 38.000 0.088 0.000 1.079 53 I HN 0.397 nan 8.210 nan 0.000 0.431 54 A N -0.020 122.842 122.820 0.071 0.000 1.940 54 A HA -0.274 4.046 4.320 0.000 0.000 0.219 54 A C 2.109 179.698 177.584 0.009 0.000 1.176 54 A CA 1.676 53.720 52.037 0.010 0.000 0.631 54 A CB -0.949 17.984 19.000 -0.112 0.000 0.814 54 A HN 0.564 nan 8.150 nan 0.000 0.446 55 H N -1.451 117.667 119.070 0.079 0.000 2.423 55 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 55 H C 1.971 177.326 175.328 0.044 0.000 1.075 55 H CA 1.648 57.727 56.048 0.051 0.000 1.342 55 H CB -0.132 29.646 29.762 0.028 0.000 1.395 55 H HN 0.441 nan 8.280 nan 0.000 0.530 56 L N 0.188 121.518 121.223 0.179 0.000 2.217 56 L HA -0.126 4.214 4.340 0.000 0.000 0.211 56 L C 0.969 177.764 176.870 -0.125 0.000 1.107 56 L CA 1.362 56.225 54.840 0.039 0.000 0.783 56 L CB -0.404 41.687 42.059 0.053 0.000 0.919 56 L HN 0.055 nan 8.230 nan 0.000 0.442 57 Y N -0.047 120.262 120.300 0.015 0.000 2.532 57 Y HA 0.443 4.994 4.550 0.002 0.000 0.283 57 Y C 1.631 177.529 175.900 -0.003 0.000 1.181 57 Y CA -0.009 58.092 58.100 0.002 0.000 1.256 57 Y CB -0.154 38.301 38.460 -0.008 0.000 1.112 57 Y HN 0.222 nan 8.280 nan 0.000 0.521 58 G N 0.591 109.427 108.800 0.059 0.000 2.137 58 G HA2 -0.328 3.632 3.960 0.000 0.000 0.237 58 G HA3 -0.328 3.632 3.960 0.000 0.000 0.237 58 G C 1.148 176.066 174.900 0.030 0.000 1.002 58 G CA 0.468 45.593 45.100 0.041 0.000 0.702 58 G HN 0.564 nan 8.290 nan 0.000 0.515 59 I N -0.313 120.258 120.570 0.001 0.000 2.454 59 I HA 0.093 4.263 4.170 0.000 0.000 0.254 59 I C 2.247 178.347 176.117 -0.028 0.000 1.156 59 I CA 2.010 63.280 61.300 -0.049 0.000 1.433 59 I CB 0.013 37.918 38.000 -0.158 0.000 1.082 59 I HN 0.429 nan 8.210 nan 0.000 0.432 60 A N 0.448 123.281 122.820 0.021 0.000 2.500 60 A HA 0.543 4.864 4.320 0.000 0.000 0.267 60 A C 0.819 178.434 177.584 0.052 0.000 1.290 60 A CA 0.370 52.445 52.037 0.063 0.000 0.928 60 A CB -0.488 18.610 19.000 0.162 0.000 1.066 60 A HN 0.614 nan 8.150 nan 0.000 0.516 71 K N 1.946 122.345 120.400 -0.001 0.000 2.219 71 K HA 0.502 4.822 4.320 0.000 0.000 0.258 71 K C -0.137 176.467 176.600 0.007 0.000 1.008 71 K CA -0.554 55.735 56.287 0.003 0.000 0.928 71 K CB 0.813 33.315 32.500 0.004 0.000 0.983 71 K HN 0.100 nan 8.250 nan 0.000 0.484 72 K N 1.381 121.787 120.400 0.010 0.000 2.414 72 K HA 0.023 4.343 4.320 0.000 0.000 0.272 72 K C 1.033 177.642 176.600 0.016 0.000 0.993 72 K CA 0.128 56.423 56.287 0.015 0.000 0.964 72 K CB 0.280 32.790 32.500 0.017 0.000 0.925 72 K HN 0.642 nan 8.250 nan 0.000 0.487 73 L N 1.771 123.004 121.223 0.016 0.000 2.083 73 L HA -0.240 4.101 4.340 0.000 0.000 0.209 73 L C 1.535 178.418 176.870 0.022 0.000 1.083 73 L CA 1.526 56.372 54.840 0.011 0.000 0.752 73 L CB -0.547 41.514 42.059 0.004 0.000 0.899 73 L HN 0.796 nan 8.230 nan 0.000 0.433 74 D N -0.195 120.224 120.400 0.032 0.000 2.144 74 D HA -0.150 4.490 4.640 0.000 0.000 0.199 74 D C 2.073 178.400 176.300 0.045 0.000 0.984 74 D CA 1.093 55.120 54.000 0.045 0.000 0.834 74 D CB -0.786 40.039 40.800 0.042 0.000 0.955 74 D HN 0.179 nan 8.370 nan 0.000 0.465 75 V N 0.612 120.545 119.914 0.032 0.000 2.307 75 V HA -0.186 3.935 4.120 0.000 0.000 0.245 75 V C 2.613 178.728 176.094 0.035 0.000 1.045 75 V CA 1.280 63.599 62.300 0.031 0.000 1.024 75 V CB -0.667 31.168 31.823 0.020 0.000 0.651 75 V HN 0.142 nan 8.190 nan 0.000 0.449 76 L N 0.268 121.506 121.223 0.025 0.000 2.046 76 L HA -0.137 4.203 4.340 0.000 0.000 0.208 76 L C 2.515 179.401 176.870 0.026 0.000 1.077 76 L CA 2.182 57.033 54.840 0.018 0.000 0.747 76 L CB -0.754 41.307 42.059 0.004 0.000 0.896 76 L HN 0.282 nan 8.230 nan 0.000 0.432 77 S N -0.319 115.403 115.700 0.037 0.000 2.368 77 S HA -0.213 4.258 4.470 0.000 0.000 0.225 77 S C 1.886 176.546 174.600 0.101 0.000 1.030 77 S CA 1.504 59.738 58.200 0.058 0.000 0.999 77 S CB -0.691 62.556 63.200 0.079 0.000 0.844 77 S HN 0.630 nan 8.310 nan 0.000 0.459 78 N N 0.925 119.703 118.700 0.129 0.000 2.120 78 N HA -0.168 4.572 4.740 0.000 0.000 0.188 78 N C 0.952 176.549 175.510 0.144 0.000 1.024 78 N CA 1.403 54.575 53.050 0.203 0.000 0.852 78 N CB -0.130 38.441 38.487 0.139 0.000 1.003 78 N HN 0.293 nan 8.380 nan 0.000 0.424 79 D N 1.081 121.528 120.400 0.079 0.000 2.117 79 D HA -0.128 4.512 4.640 0.000 0.000 0.197 79 D C 2.189 178.503 176.300 0.023 0.000 0.987 79 D CA 0.604 54.633 54.000 0.048 0.000 0.829 79 D CB -0.272 40.546 40.800 0.029 0.000 0.961 79 D HN 0.343 nan 8.370 nan 0.000 0.460 80 L N 0.456 121.686 121.223 0.011 0.000 2.017 80 L HA -0.161 4.180 4.340 0.000 0.000 0.208 80 L C 2.638 179.471 176.870 -0.062 0.000 1.073 80 L CA 0.748 55.578 54.840 -0.018 0.000 0.745 80 L CB -0.423 41.628 42.059 -0.015 0.000 0.894 80 L HN -0.064 nan 8.230 nan 0.000 0.432 81 V N -0.811 119.043 119.914 -0.099 0.000 2.295 81 V HA -0.303 3.817 4.120 0.000 0.000 0.246 81 V C 2.602 178.535 176.094 -0.270 0.000 1.049 81 V CA 1.515 63.640 62.300 -0.291 0.000 1.024 81 V CB -0.451 31.010 31.823 -0.602 0.000 0.648 81 V HN 0.347 nan 8.190 nan 0.000 0.447 82 M N 0.299 119.840 119.600 -0.098 0.000 2.073 82 M HA -0.212 4.269 4.480 0.000 0.000 0.258 82 M C 2.173 178.461 176.300 -0.019 0.000 1.070 82 M CA 2.169 57.474 55.300 0.009 0.000 1.103 82 M CB -1.736 30.931 32.600 0.113 0.000 1.321 82 M HN 0.487 nan 8.290 nan 0.000 0.405 83 N N -0.063 118.628 118.700 -0.015 0.000 2.084 83 N HA -0.125 4.616 4.740 0.000 0.000 0.190 83 N C 1.532 177.030 175.510 -0.021 0.000 1.030 83 N CA 1.465 54.509 53.050 -0.010 0.000 0.849 83 N CB 0.018 38.503 38.487 -0.004 0.000 1.012 83 N HN 0.099 nan 8.380 nan 0.000 0.423 84 M N 0.085 119.656 119.600 -0.048 0.000 2.132 84 M HA -0.040 4.440 4.480 0.000 0.000 0.263 84 M C 2.038 178.305 176.300 -0.054 0.000 1.065 84 M CA 1.039 56.308 55.300 -0.052 0.000 1.122 84 M CB -1.155 31.397 32.600 -0.081 0.000 1.365 84 M HN 0.238 nan 8.290 nan 0.000 0.411 85 L N -0.379 120.788 121.223 -0.094 0.000 2.046 85 L HA -0.236 4.104 4.340 0.000 0.000 0.208 85 L C 2.494 179.354 176.870 -0.017 0.000 1.077 85 L CA 1.247 56.040 54.840 -0.078 0.000 0.747 85 L CB -0.597 41.386 42.059 -0.126 0.000 0.896 85 L HN 0.308 nan 8.230 nan 0.000 0.432 86 K N 0.093 120.484 120.400 -0.015 0.000 2.032 86 K HA -0.162 4.158 4.320 0.000 0.000 0.209 86 K C 2.180 178.779 176.600 -0.000 0.000 1.048 86 K CA 1.827 58.102 56.287 -0.020 0.000 0.927 86 K CB -0.294 32.192 32.500 -0.023 0.000 0.712 86 K HN 0.346 nan 8.250 nan 0.000 0.441 87 S N 0.683 116.416 115.700 0.054 0.000 2.547 87 S HA -0.087 4.384 4.470 0.000 0.000 0.235 87 S C 1.851 176.623 174.600 0.287 0.000 0.980 87 S CA 1.182 59.482 58.200 0.167 0.000 0.941 87 S CB -0.281 62.983 63.200 0.107 0.000 0.763 87 S HN 0.296 nan 8.310 nan 0.000 0.532 88 S N 0.255 116.066 115.700 0.185 0.000 2.489 88 S HA 0.123 4.593 4.470 0.000 0.000 0.228 88 S C 0.717 175.521 174.600 0.340 0.000 0.995 88 S CA 0.159 58.465 58.200 0.177 0.000 0.934 88 S CB -1.067 62.173 63.200 0.068 0.000 0.771 88 S HN 0.488 nan 8.310 nan 0.000 0.522 89 F N -0.151 119.803 119.950 0.007 0.000 2.953 89 F HA -0.270 4.258 4.527 0.000 0.000 0.292 89 F C 1.359 177.180 175.800 0.036 0.000 0.747 89 F CA 0.193 58.203 58.000 0.016 0.000 1.222 89 F CB -1.639 37.367 39.000 0.010 0.000 1.457 89 F HN 0.425 nan 8.300 nan 0.000 0.383 90 A N -1.078 121.856 122.820 0.190 0.000 2.431 90 A HA 0.479 4.800 4.320 0.000 0.000 0.239 90 A C 1.048 178.752 177.584 0.199 0.000 1.230 90 A CA 0.874 53.032 52.037 0.202 0.000 0.928 90 A CB 0.087 19.217 19.000 0.217 0.000 1.006 90 A HN 0.418 nan 8.150 nan 0.000 0.520 91 T N -4.383 110.240 114.554 0.115 0.000 2.930 91 T HA 0.462 4.812 4.350 0.000 0.000 0.290 91 T C 0.566 175.293 174.700 0.045 0.000 1.052 91 T CA -0.029 62.134 62.100 0.106 0.000 1.017 91 T CB 1.466 70.389 68.868 0.093 0.000 1.137 91 T HN 0.673 nan 8.240 nan 0.000 0.511 92 C N -0.183 119.148 119.300 0.052 0.000 3.685 92 C HA 0.648 5.108 4.460 0.000 0.000 0.513 92 C C -0.154 174.857 174.990 0.034 0.000 1.448 92 C CA -0.362 58.669 59.018 0.021 0.000 2.275 92 C CB -0.550 27.194 27.740 0.006 0.000 3.373 92 C HN 0.670 nan 8.230 nan 0.000 0.627 93 V N 2.444 122.397 119.914 0.065 0.000 2.623 93 V HA 0.555 4.675 4.120 0.000 0.000 0.304 93 V C -0.973 175.189 176.094 0.114 0.000 1.054 93 V CA -0.175 62.169 62.300 0.072 0.000 0.882 93 V CB 1.773 33.633 31.823 0.060 0.000 1.002 93 V HN 0.383 nan 8.190 nan 0.000 0.424 94 L N 5.126 126.421 121.223 0.120 0.000 2.343 94 L HA 0.685 5.025 4.340 0.000 0.000 0.278 94 L C -0.821 176.118 176.870 0.116 0.000 0.996 94 L CA -0.768 54.185 54.840 0.189 0.000 0.831 94 L CB 2.074 44.278 42.059 0.242 0.000 1.232 94 L HN 0.349 nan 8.230 nan 0.000 0.413 95 V N 2.090 122.044 119.914 0.067 0.000 2.384 95 V HA 0.566 4.686 4.120 0.000 0.000 0.287 95 V C 0.017 175.825 176.094 -0.476 0.000 1.020 95 V CA -0.192 62.042 62.300 -0.111 0.000 0.850 95 V CB 1.743 33.538 31.823 -0.045 0.000 0.987 95 V HN 0.842 nan 8.190 nan 0.000 0.436 96 S N 2.596 117.919 115.700 -0.629 0.000 2.632 96 S HA 0.396 4.866 4.470 0.000 0.000 0.289 96 S C 0.751 174.905 174.600 -0.744 0.000 1.115 96 S CA -0.380 57.174 58.200 -1.077 0.000 0.889 96 S CB 2.123 64.677 63.200 -1.075 0.000 1.116 96 S HN 0.867 nan 8.310 nan 0.000 0.486 97 E N 0.787 120.500 120.200 -0.812 0.000 2.208 97 E HA -0.136 4.215 4.350 0.000 0.000 0.193 97 E C 1.241 177.729 176.600 -0.187 0.000 0.988 97 E CA 0.784 56.964 56.400 -0.367 0.000 0.828 97 E CB -0.085 29.514 29.700 -0.169 0.000 0.763 97 E HN 0.642 nan 8.360 nan 0.000 0.478 98 E N 1.660 121.743 120.200 -0.195 0.000 2.049 98 E HA -0.176 4.174 4.350 0.000 0.000 0.198 98 E C 0.290 176.839 176.600 -0.085 0.000 1.007 98 E CA 1.036 57.373 56.400 -0.105 0.000 0.809 98 E CB -0.301 29.359 29.700 -0.066 0.000 0.749 98 E HN 0.204 nan 8.360 nan 0.000 0.450 99 D N -0.177 120.182 120.400 -0.069 0.000 2.274 99 D HA 0.022 4.662 4.640 0.000 0.000 0.239 99 D C 0.893 177.185 176.300 -0.014 0.000 1.104 99 D CA -0.179 53.806 54.000 -0.025 0.000 0.840 99 D CB 1.439 42.253 40.800 0.024 0.000 1.100 99 D HN -0.149 nan 8.370 nan 0.000 0.477 100 K N 3.315 123.646 120.400 -0.114 0.000 2.113 100 K HA -0.160 4.160 4.320 0.000 0.000 0.208 100 K C 0.326 176.885 176.600 -0.067 0.000 1.047 100 K CA 1.535 57.674 56.287 -0.246 0.000 0.928 100 K CB -0.095 32.196 32.500 -0.348 0.000 0.716 100 K HN 0.472 nan 8.250 nan 0.000 0.446 101 H N -0.817 118.321 119.070 0.114 0.000 2.525 101 H HA 0.487 5.043 4.556 0.000 0.000 0.340 101 H C -0.624 174.749 175.328 0.075 0.000 1.168 101 H CA -0.470 55.639 56.048 0.102 0.000 1.247 101 H CB 1.438 31.230 29.762 0.051 0.000 1.568 101 H HN 0.261 nan 8.280 nan 0.000 0.536 102 A N 2.144 125.078 122.820 0.189 0.000 2.462 102 A HA 0.227 4.548 4.320 0.000 0.000 0.243 102 A C 0.034 177.670 177.584 0.088 0.000 1.076 102 A CA -0.247 51.846 52.037 0.093 0.000 0.773 102 A CB -0.346 18.690 19.000 0.060 0.000 1.010 102 A HN 0.421 nan 8.150 nan 0.000 0.493 103 I N 2.903 123.516 120.570 0.072 0.000 2.365 103 I HA 0.189 4.359 4.170 0.000 0.000 0.291 103 I C -0.069 176.078 176.117 0.050 0.000 1.004 103 I CA -0.170 61.168 61.300 0.064 0.000 1.311 103 I CB 1.091 39.136 38.000 0.075 0.000 1.401 103 I HN 0.345 nan 8.210 nan 0.000 0.491 104 I N 7.466 128.053 120.570 0.029 0.000 2.321 104 I HA 0.239 4.409 4.170 0.000 0.000 0.291 104 I C 0.111 176.229 176.117 0.002 0.000 0.998 104 I CA -0.706 60.603 61.300 0.014 0.000 1.227 104 I CB 1.038 39.038 38.000 0.000 0.000 1.368 104 I HN 0.085 nan 8.210 nan 0.000 0.466 105 V N 6.632 126.543 119.914 -0.004 0.000 2.655 105 V HA -0.020 4.100 4.120 0.000 0.000 0.300 105 V C 1.000 177.063 176.094 -0.051 0.000 1.044 105 V CA -0.610 61.672 62.300 -0.031 0.000 1.095 105 V CB 0.181 31.978 31.823 -0.043 0.000 0.952 105 V HN 0.858 nan 8.190 nan 0.000 0.485 106 E N 7.521 127.681 120.200 -0.066 0.000 2.442 106 E HA 0.026 4.376 4.350 0.000 0.000 0.262 106 E C -1.698 174.846 176.600 -0.092 0.000 1.004 106 E CA -1.098 55.260 56.400 -0.070 0.000 0.928 106 E CB 0.229 29.886 29.700 -0.072 0.000 0.937 106 E HN 0.434 nan 8.360 nan 0.000 0.446 107 P HA -0.258 nan 4.420 nan 0.000 0.218 107 P C 0.613 177.857 177.300 -0.093 0.000 1.154 107 P CA 1.649 64.709 63.100 -0.067 0.000 0.872 107 P CB 0.092 31.767 31.700 -0.042 0.000 0.790 108 E N -0.553 119.583 120.200 -0.106 0.000 2.516 108 E HA -0.077 4.273 4.350 0.000 0.000 0.199 108 E C 1.190 177.590 176.600 -0.333 0.000 1.069 108 E CA 0.593 56.918 56.400 -0.125 0.000 0.876 108 E CB -0.161 29.497 29.700 -0.070 0.000 0.843 108 E HN 0.399 nan 8.360 nan 0.000 0.530 109 K N 0.123 120.258 120.400 -0.442 0.000 2.501 109 K HA 0.190 4.510 4.320 0.000 0.000 0.204 109 K C -0.179 176.139 176.600 -0.470 0.000 1.067 109 K CA -0.221 55.542 56.287 -0.874 0.000 1.060 109 K CB 0.974 33.022 32.500 -0.754 0.000 0.873 109 K HN -0.121 nan 8.250 nan 0.000 0.540 110 R N 0.877 121.236 120.500 -0.235 0.000 2.491 110 R HA 0.228 4.568 4.340 0.000 0.000 0.283 110 R C 0.445 176.722 176.300 -0.038 0.000 1.072 110 R CA -0.000 56.037 56.100 -0.105 0.000 1.048 110 R CB 0.963 31.223 30.300 -0.067 0.000 0.983 110 R HN 0.113 nan 8.270 nan 0.000 0.450 111 G N 0.445 109.245 108.800 0.000 0.000 2.816 111 G HA2 0.233 4.193 3.960 0.000 0.000 0.288 111 G HA3 0.233 4.193 3.960 0.000 0.000 0.288 111 G C -0.126 174.761 174.900 -0.021 0.000 1.334 111 G CA -0.768 44.353 45.100 0.035 0.000 0.978 111 G HN 0.634 nan 8.290 nan 0.000 0.493 112 K N -1.326 119.006 120.400 -0.115 0.000 2.444 112 K HA 0.207 4.527 4.320 0.000 0.000 0.193 112 K C -0.665 175.719 176.600 -0.361 0.000 1.024 112 K CA 0.182 56.312 56.287 -0.260 0.000 1.077 112 K CB -0.032 32.246 32.500 -0.369 0.000 0.833 112 K HN 0.328 nan 8.250 nan 0.000 0.517 113 Y N 0.549 120.874 120.300 0.041 0.000 2.419 113 Y HA 0.398 4.948 4.550 0.000 0.000 0.328 113 Y C -0.032 175.912 175.900 0.073 0.000 1.162 113 Y CA -1.324 56.810 58.100 0.056 0.000 1.174 113 Y CB 1.764 40.249 38.460 0.042 0.000 1.228 113 Y HN -0.313 nan 8.280 nan 0.000 0.473 114 V N 3.283 123.379 119.914 0.302 0.000 2.495 114 V HA 0.536 4.656 4.120 0.000 0.000 0.298 114 V C -0.818 175.448 176.094 0.286 0.000 1.031 114 V CA -0.862 61.586 62.300 0.247 0.000 0.871 114 V CB 1.601 33.562 31.823 0.230 0.000 0.988 114 V HN 0.504 nan 8.190 nan 0.000 0.432 115 V N 3.569 123.635 119.914 0.254 0.000 2.487 115 V HA 0.437 4.557 4.120 0.000 0.000 0.298 115 V C -0.375 175.936 176.094 0.362 0.000 1.028 115 V CA -0.474 61.993 62.300 0.279 0.000 0.860 115 V CB 1.821 33.767 31.823 0.206 0.000 0.991 115 V HN 0.963 nan 8.190 nan 0.000 0.427 116 C N 6.298 125.823 119.300 0.374 0.000 2.322 116 C HA 0.900 5.360 4.460 0.000 0.000 0.324 116 C C -0.294 174.951 174.990 0.425 0.000 1.284 116 C CA -0.776 58.444 59.018 0.336 0.000 1.606 116 C CB -0.161 27.788 27.740 0.348 0.000 2.251 116 C HN 0.850 nan 8.230 nan 0.000 0.502 117 F N 0.430 120.460 119.950 0.134 0.000 2.686 117 F HA 0.704 5.231 4.527 0.000 0.000 0.311 117 F C -1.216 174.594 175.800 0.016 0.000 1.128 117 F CA -1.192 56.895 58.000 0.145 0.000 0.946 117 F CB 1.084 40.167 39.000 0.139 0.000 1.336 117 F HN 0.301 nan 8.300 nan 0.000 0.457 118 D N 3.185 123.732 120.400 0.246 0.000 2.461 118 D HA 0.405 5.045 4.640 0.000 0.000 0.240 118 D C -1.721 174.761 176.300 0.304 0.000 1.094 118 D CA -2.561 51.517 54.000 0.131 0.000 0.868 118 D CB 1.854 42.801 40.800 0.245 0.000 1.062 118 D HN 0.282 nan 8.370 nan 0.000 0.530 119 P HA -0.128 nan 4.420 nan 0.000 0.216 119 P C 0.268 177.723 177.300 0.259 0.000 1.153 119 P CA 0.585 63.910 63.100 0.375 0.000 0.858 119 P CB 0.785 32.687 31.700 0.338 0.000 0.789 120 L N 0.102 121.441 121.223 0.194 0.000 2.492 120 L HA 0.381 4.721 4.340 0.000 0.000 0.259 120 L C -1.094 175.864 176.870 0.146 0.000 1.229 120 L CA -0.930 54.020 54.840 0.183 0.000 0.903 120 L CB 0.705 42.842 42.059 0.131 0.000 1.114 120 L HN -0.284 nan 8.230 nan 0.000 0.494 121 D N 2.865 123.356 120.400 0.151 0.000 2.425 121 D HA 0.468 5.108 4.640 0.000 0.000 0.247 121 D C 1.312 177.663 176.300 0.086 0.000 1.147 121 D CA 1.521 55.586 54.000 0.107 0.000 0.879 121 D CB 0.969 41.817 40.800 0.081 0.000 1.179 121 D HN 0.833 nan 8.370 nan 0.000 0.456 122 G N 2.554 111.398 108.800 0.073 0.000 2.157 122 G HA2 -0.334 3.626 3.960 0.000 0.000 0.248 122 G HA3 -0.334 3.626 3.960 0.000 0.000 0.248 122 G C 1.122 176.061 174.900 0.065 0.000 0.979 122 G CA 0.817 45.954 45.100 0.060 0.000 0.650 122 G HN 0.880 nan 8.290 nan 0.000 0.529 123 S N -0.183 115.560 115.700 0.072 0.000 2.474 123 S HA 0.019 4.489 4.470 0.000 0.000 0.235 123 S C 2.285 176.917 174.600 0.055 0.000 0.997 123 S CA 1.782 60.020 58.200 0.063 0.000 0.949 123 S CB -0.074 63.163 63.200 0.063 0.000 0.766 123 S HN 1.251 nan 8.310 nan 0.000 0.517 124 S N 2.354 118.089 115.700 0.058 0.000 2.374 124 S HA -0.137 4.334 4.470 0.000 0.000 0.227 124 S C 1.110 175.742 174.600 0.054 0.000 1.037 124 S CA 1.340 59.574 58.200 0.057 0.000 1.024 124 S CB -0.724 62.517 63.200 0.069 0.000 0.861 124 S HN 0.770 nan 8.310 nan 0.000 0.456 125 N N 0.397 119.129 118.700 0.053 0.000 2.699 125 N HA 0.315 5.055 4.740 0.000 0.000 0.317 125 N C 0.515 176.049 175.510 0.040 0.000 1.661 125 N CA -0.050 53.028 53.050 0.046 0.000 0.979 125 N CB 0.248 38.763 38.487 0.047 0.000 1.329 125 N HN 0.412 nan 8.380 nan 0.000 0.497 126 I N -0.250 120.345 120.570 0.041 0.000 3.059 126 I HA -0.095 4.075 4.170 0.000 0.000 0.270 126 I C 0.801 176.938 176.117 0.035 0.000 1.238 126 I CA 0.830 62.154 61.300 0.040 0.000 1.478 126 I CB 0.265 38.290 38.000 0.042 0.000 1.097 126 I HN 0.183 nan 8.210 nan 0.000 0.455 127 D N 0.779 121.199 120.400 0.034 0.000 2.264 127 D HA -0.156 4.484 4.640 0.000 0.000 0.208 127 D C 2.010 178.327 176.300 0.027 0.000 0.966 127 D CA 1.289 55.309 54.000 0.032 0.000 0.864 127 D CB -0.255 40.566 40.800 0.034 0.000 0.933 127 D HN 0.581 nan 8.370 nan 0.000 0.499 128 C N -0.289 119.026 119.300 0.026 0.000 2.613 128 C HA 0.382 4.842 4.460 0.000 0.000 0.273 128 C C 1.507 176.508 174.990 0.019 0.000 1.304 128 C CA -0.590 58.441 59.018 0.021 0.000 1.702 128 C CB -1.483 26.269 27.740 0.021 0.000 1.792 128 C HN 0.349 nan 8.230 nan 0.000 0.588 129 L N -0.856 120.380 121.223 0.022 0.000 4.040 129 L HA -0.160 4.180 4.340 0.000 0.000 0.410 129 L C 0.653 177.539 176.870 0.026 0.000 1.187 129 L CA 0.334 55.188 54.840 0.023 0.000 0.956 129 L CB -2.292 39.777 42.059 0.016 0.000 2.022 129 L HN 0.511 nan 8.230 nan 0.000 0.897 130 V N 0.674 120.602 119.914 0.025 0.000 2.963 130 V HA 0.188 4.308 4.120 0.000 0.000 0.306 130 V C 1.335 177.449 176.094 0.033 0.000 1.077 130 V CA 0.551 62.862 62.300 0.019 0.000 1.124 130 V CB 1.726 33.555 31.823 0.009 0.000 0.987 130 V HN 0.344 nan 8.190 nan 0.000 0.487 131 S N 4.473 120.189 115.700 0.027 0.000 2.558 131 S HA 0.360 4.830 4.470 0.000 0.000 0.288 131 S C -0.212 174.423 174.600 0.058 0.000 1.318 131 S CA 0.109 58.337 58.200 0.046 0.000 1.056 131 S CB 0.762 63.974 63.200 0.020 0.000 0.853 131 S HN 1.139 nan 8.310 nan 0.000 0.505 132 V N -0.063 119.926 119.914 0.125 0.000 3.158 132 V HA 1.109 5.229 4.120 0.000 0.000 0.311 132 V C 0.238 176.463 176.094 0.218 0.000 1.181 132 V CA -0.536 61.861 62.300 0.161 0.000 1.054 132 V CB 1.677 33.612 31.823 0.187 0.000 1.085 132 V HN 0.995 nan 8.190 nan 0.000 0.446 133 G N -0.554 108.369 108.800 0.205 0.000 2.600 133 G HA2 0.629 4.589 3.960 0.000 0.000 0.293 133 G HA3 0.629 4.589 3.960 0.000 0.000 0.293 133 G C -1.291 173.727 174.900 0.197 0.000 1.408 133 G CA -0.300 44.832 45.100 0.053 0.000 0.782 133 G HN 0.890 nan 8.290 nan 0.000 0.482 134 T N 0.724 115.362 114.554 0.139 0.000 2.824 134 T HA 0.634 4.984 4.350 0.000 0.000 0.282 134 T C -0.267 174.605 174.700 0.286 0.000 0.993 134 T CA -0.116 62.146 62.100 0.270 0.000 0.967 134 T CB 1.106 70.169 68.868 0.325 0.000 0.960 134 T HN 0.430 nan 8.240 nan 0.000 0.441 135 I N 4.121 124.874 120.570 0.305 0.000 2.530 135 I HA 0.720 4.890 4.170 0.000 0.000 0.297 135 I C -0.818 175.523 176.117 0.373 0.000 1.011 135 I CA -1.171 60.282 61.300 0.256 0.000 1.107 135 I CB 1.532 39.630 38.000 0.164 0.000 1.285 135 I HN 0.654 nan 8.210 nan 0.000 0.436 136 F N 2.398 122.447 119.950 0.166 0.000 2.631 136 F HA 0.918 5.445 4.527 0.000 0.000 0.308 136 F C -0.526 175.308 175.800 0.057 0.000 1.097 136 F CA -0.895 57.193 58.000 0.145 0.000 0.952 136 F CB 1.634 40.674 39.000 0.068 0.000 1.307 136 F HN 0.434 nan 8.300 nan 0.000 0.450 137 G N 2.583 111.500 108.800 0.194 0.000 2.687 137 G HA2 0.668 4.628 3.960 0.000 0.000 0.301 137 G HA3 0.668 4.628 3.960 0.000 0.000 0.301 137 G C -1.880 172.988 174.900 -0.054 0.000 1.416 137 G CA -0.898 44.164 45.100 -0.064 0.000 1.005 137 G HN 0.798 nan 8.290 nan 0.000 0.509 138 I N 1.613 122.043 120.570 -0.234 0.000 2.406 138 I HA 0.436 4.607 4.170 0.000 0.000 0.290 138 I C -1.008 174.924 176.117 -0.308 0.000 0.999 138 I CA -0.836 60.372 61.300 -0.153 0.000 1.124 138 I CB 1.753 39.685 38.000 -0.112 0.000 1.289 138 I HN 0.377 nan 8.210 nan 0.000 0.441 139 Y N 3.954 124.326 120.300 0.120 0.000 2.524 139 Y HA 0.566 5.116 4.550 0.000 0.000 0.344 139 Y C 0.091 176.133 175.900 0.235 0.000 1.012 139 Y CA -0.899 57.278 58.100 0.128 0.000 1.068 139 Y CB 1.671 40.176 38.460 0.075 0.000 1.249 139 Y HN 0.440 nan 8.280 nan 0.000 0.468 140 R N 2.264 122.969 120.500 0.341 0.000 2.297 140 R HA 0.249 4.589 4.340 0.000 0.000 0.308 140 R C -0.365 175.978 176.300 0.071 0.000 1.029 140 R CA -0.752 55.428 56.100 0.132 0.000 0.929 140 R CB 0.672 31.011 30.300 0.065 0.000 1.046 140 R HN 0.666 nan 8.270 nan 0.000 0.461 141 K N 3.333 123.727 120.400 -0.011 0.000 2.484 141 K HA -0.087 4.234 4.320 0.000 0.000 0.280 141 K C 0.024 176.614 176.600 -0.017 0.000 1.013 141 K CA 0.244 56.526 56.287 -0.007 0.000 1.029 141 K CB 0.748 33.228 32.500 -0.033 0.000 0.902 141 K HN 0.417 nan 8.250 nan 0.000 0.481 142 K N 1.541 121.936 120.400 -0.008 0.000 2.190 142 K HA 0.042 4.363 4.320 0.000 0.000 0.202 142 K C 0.699 177.290 176.600 -0.014 0.000 1.045 142 K CA 0.347 56.629 56.287 -0.008 0.000 0.976 142 K CB -0.161 32.336 32.500 -0.004 0.000 0.849 142 K HN 0.620 nan 8.250 nan 0.000 0.468 143 S N -0.038 115.652 115.700 -0.016 0.000 2.572 143 S HA -0.031 4.439 4.470 0.000 0.000 0.262 143 S C 1.043 175.633 174.600 -0.017 0.000 1.375 143 S CA 0.817 59.008 58.200 -0.016 0.000 0.996 143 S CB 0.395 63.585 63.200 -0.016 0.000 0.892 143 S HN 0.490 nan 8.310 nan 0.000 0.562 144 T N -0.841 113.704 114.554 -0.015 0.000 3.003 144 T HA 0.259 4.610 4.350 0.000 0.000 0.261 144 T C 0.017 174.709 174.700 -0.014 0.000 1.003 144 T CA -0.411 61.680 62.100 -0.015 0.000 0.917 144 T CB -0.193 68.668 68.868 -0.012 0.000 1.084 144 T HN 0.518 nan 8.240 nan 0.000 0.522 145 D N 2.158 122.550 120.400 -0.013 0.000 2.356 145 D HA 0.321 4.962 4.640 0.000 0.000 0.258 145 D C 0.308 176.600 176.300 -0.014 0.000 1.279 145 D CA -0.391 53.602 54.000 -0.013 0.000 1.016 145 D CB 0.215 41.008 40.800 -0.012 0.000 1.107 145 D HN 0.324 nan 8.370 nan 0.000 0.544 146 E N 0.735 120.927 120.200 -0.013 0.000 2.338 146 E HA 0.189 4.539 4.350 0.000 0.000 0.272 146 E C -2.287 174.305 176.600 -0.013 0.000 1.029 146 E CA -1.625 54.767 56.400 -0.014 0.000 0.872 146 E CB 0.464 30.155 29.700 -0.014 0.000 1.015 146 E HN 0.063 nan 8.360 nan 0.000 0.417 147 P HA -0.027 nan 4.420 nan 0.000 0.262 147 P C -1.053 176.243 177.300 -0.006 0.000 1.182 147 P CA 0.213 63.308 63.100 -0.008 0.000 0.761 147 P CB 0.652 32.349 31.700 -0.006 0.000 0.795 148 S N 0.414 116.112 115.700 -0.003 0.000 2.688 148 S HA 0.224 4.694 4.470 0.000 0.000 0.275 148 S C 1.008 175.611 174.600 0.005 0.000 1.175 148 S CA -0.746 57.454 58.200 -0.001 0.000 0.818 148 S CB 1.502 64.699 63.200 -0.006 0.000 1.157 148 S HN 0.399 nan 8.310 nan 0.000 0.482 149 E N 0.860 121.067 120.200 0.012 0.000 2.160 149 E HA -0.205 4.145 4.350 0.000 0.000 0.195 149 E C 1.820 178.417 176.600 -0.005 0.000 0.991 149 E CA 1.364 57.775 56.400 0.017 0.000 0.810 149 E CB -0.076 29.649 29.700 0.042 0.000 0.742 149 E HN 0.549 nan 8.360 nan 0.000 0.466 150 K N 0.891 121.286 120.400 -0.009 0.000 2.211 150 K HA -0.211 4.109 4.320 0.000 0.000 0.204 150 K C 0.932 177.508 176.600 -0.041 0.000 1.047 150 K CA 1.635 57.908 56.287 -0.023 0.000 0.935 150 K CB -0.143 32.347 32.500 -0.017 0.000 0.728 150 K HN 0.208 nan 8.250 nan 0.000 0.452 151 D N 0.261 120.642 120.400 -0.031 0.000 2.350 151 D HA -0.080 4.560 4.640 0.000 0.000 0.216 151 D C 1.248 177.503 176.300 -0.075 0.000 0.968 151 D CA 0.874 54.849 54.000 -0.040 0.000 0.894 151 D CB 0.247 41.040 40.800 -0.012 0.000 0.909 151 D HN 0.358 nan 8.370 nan 0.000 0.520 152 A N 0.111 122.889 122.820 -0.071 0.000 2.275 152 A HA 0.138 4.458 4.320 0.000 0.000 0.212 152 A C 1.342 178.813 177.584 -0.188 0.000 1.201 152 A CA -0.164 51.810 52.037 -0.105 0.000 0.843 152 A CB -0.056 18.931 19.000 -0.022 0.000 0.873 152 A HN 0.124 nan 8.150 nan 0.000 0.492 153 L N 1.283 122.412 121.223 -0.156 0.000 2.796 153 L HA 0.189 4.529 4.340 0.000 0.000 0.235 153 L C -0.179 176.577 176.870 -0.189 0.000 1.344 153 L CA -0.032 54.721 54.840 -0.145 0.000 1.245 153 L CB -0.396 41.613 42.059 -0.082 0.000 1.556 153 L HN 0.415 nan 8.230 nan 0.000 0.423 154 Q N 1.694 121.288 119.800 -0.343 0.000 2.306 154 Q HA 0.475 4.816 4.340 0.000 0.000 0.265 154 Q C -2.329 173.521 176.000 -0.250 0.000 1.022 154 Q CA -2.068 53.534 55.803 -0.335 0.000 0.853 154 Q CB 2.284 30.707 28.738 -0.526 0.000 1.327 154 Q HN 0.065 nan 8.270 nan 0.000 0.449 155 P HA -0.030 nan 4.420 nan 0.000 0.271 155 P C 0.342 177.733 177.300 0.152 0.000 1.218 155 P CA 0.114 63.228 63.100 0.024 0.000 0.780 155 P CB 0.758 32.479 31.700 0.036 0.000 0.901 156 G N 2.426 111.341 108.800 0.192 0.000 2.479 156 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 156 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 156 G C 1.615 176.662 174.900 0.246 0.000 1.115 156 G CA 0.358 45.620 45.100 0.270 0.000 0.757 156 G HN 0.421 nan 8.290 nan 0.000 0.560 157 R N 0.782 121.401 120.500 0.199 0.000 2.193 157 R HA -0.012 4.328 4.340 0.000 0.000 0.229 157 R C 1.598 178.016 176.300 0.196 0.000 1.110 157 R CA 1.101 57.310 56.100 0.183 0.000 0.988 157 R CB -0.338 30.036 30.300 0.123 0.000 0.871 157 R HN 0.267 nan 8.270 nan 0.000 0.458 158 N N -0.378 118.465 118.700 0.238 0.000 2.398 158 N HA 0.055 4.795 4.740 0.000 0.000 0.188 158 N C -0.336 175.306 175.510 0.220 0.000 1.122 158 N CA 0.115 53.314 53.050 0.249 0.000 0.866 158 N CB 0.066 38.709 38.487 0.260 0.000 0.970 158 N HN 0.174 nan 8.380 nan 0.000 0.462 159 L N 0.965 122.194 121.223 0.011 0.000 2.525 159 L HA -0.037 4.303 4.340 0.000 0.000 0.278 159 L C 1.668 178.337 176.870 -0.335 0.000 1.218 159 L CA -0.205 54.325 54.840 -0.516 0.000 0.878 159 L CB 0.713 42.180 42.059 -0.986 0.000 1.127 159 L HN 0.035 nan 8.230 nan 0.000 0.492 160 V N 0.137 119.877 119.914 -0.291 0.000 3.125 160 V HA 0.518 4.638 4.120 0.000 0.000 0.249 160 V C 0.592 176.606 176.094 -0.133 0.000 1.113 160 V CA 0.731 62.975 62.300 -0.093 0.000 1.106 160 V CB 0.217 32.056 31.823 0.027 0.000 0.768 160 V HN 0.755 nan 8.190 nan 0.000 0.468 161 A N -0.682 121.957 122.820 -0.301 0.000 2.594 161 A HA 0.968 5.288 4.320 0.000 0.000 0.296 161 A C -0.703 176.712 177.584 -0.282 0.000 1.061 161 A CA 0.019 51.954 52.037 -0.170 0.000 0.689 161 A CB 1.352 20.332 19.000 -0.034 0.000 1.280 161 A HN 1.841 nan 8.150 nan 0.000 0.406 162 A N -0.168 122.546 122.820 -0.177 0.000 2.601 162 A HA 1.056 5.376 4.320 0.000 0.000 0.291 162 A C -0.037 177.226 177.584 -0.535 0.000 1.075 162 A CA 0.229 52.034 52.037 -0.386 0.000 0.671 162 A CB 0.829 19.599 19.000 -0.384 0.000 1.277 162 A HN 2.839 nan 8.150 nan 0.000 0.417 163 G N -1.188 106.920 108.800 -1.152 0.000 2.360 163 G HA2 0.688 4.648 3.960 0.000 0.000 0.276 163 G HA3 0.688 4.648 3.960 0.000 0.000 0.276 163 G C -1.411 172.975 174.900 -0.856 0.000 1.256 163 G CA 0.613 45.178 45.100 -0.892 0.000 0.890 163 G HN 2.377 nan 8.290 nan 0.000 0.486 164 Y N -2.640 117.460 120.300 -0.333 0.000 2.677 164 Y HA 0.840 5.390 4.550 0.000 0.000 0.334 164 Y C -0.441 175.448 175.900 -0.018 0.000 1.196 164 Y CA -1.310 56.738 58.100 -0.087 0.000 1.059 164 Y CB 1.079 39.463 38.460 -0.127 0.000 1.315 164 Y HN 1.585 nan 8.280 nan 0.000 0.455 165 A N 2.110 125.008 122.820 0.130 0.000 2.318 165 A HA 0.711 5.031 4.320 0.000 0.000 0.317 165 A C -2.002 175.371 177.584 -0.352 0.000 1.159 165 A CA -0.680 51.270 52.037 -0.145 0.000 0.799 165 A CB 1.224 20.114 19.000 -0.184 0.000 1.194 165 A HN 0.891 nan 8.150 nan 0.000 0.479 166 L N 2.887 123.926 121.223 -0.306 0.000 2.287 166 L HA 0.621 4.961 4.340 0.000 0.000 0.287 166 L C -1.536 175.117 176.870 -0.363 0.000 1.022 166 L CA -0.295 54.353 54.840 -0.320 0.000 0.814 166 L CB 0.576 42.516 42.059 -0.198 0.000 1.217 166 L HN 0.570 nan 8.230 nan 0.000 0.420 167 Y N 5.430 125.761 120.300 0.052 0.000 2.907 167 Y HA 0.622 5.172 4.550 0.001 0.000 0.332 167 Y C 0.904 176.820 175.900 0.027 0.000 1.211 167 Y CA -0.250 57.878 58.100 0.046 0.000 1.387 167 Y CB 0.364 38.855 38.460 0.051 0.000 1.396 167 Y HN 0.719 nan 8.280 nan 0.000 0.519 168 G N 0.313 109.174 108.800 0.101 0.000 3.134 168 G HA2 0.151 4.111 3.960 0.000 0.000 0.158 168 G HA3 0.151 4.111 3.960 0.000 0.000 0.158 168 G C 1.136 176.077 174.900 0.069 0.000 1.334 168 G CA 0.025 45.167 45.100 0.070 0.000 1.001 168 G HN 0.385 nan 8.290 nan 0.000 0.600 169 S N -0.469 115.263 115.700 0.053 0.000 2.387 169 S HA 0.253 4.723 4.470 0.000 0.000 0.230 169 S C 1.029 175.658 174.600 0.047 0.000 1.035 169 S CA 1.445 59.673 58.200 0.046 0.000 1.014 169 S CB -0.384 62.842 63.200 0.043 0.000 0.836 169 S HN 1.416 nan 8.310 nan 0.000 0.466 170 A N -0.040 122.811 122.820 0.052 0.000 2.532 170 A HA 0.705 5.025 4.320 0.000 0.000 0.290 170 A C -0.564 177.063 177.584 0.072 0.000 1.143 170 A CA -0.727 51.343 52.037 0.054 0.000 0.728 170 A CB 1.134 20.158 19.000 0.041 0.000 1.317 170 A HN 0.164 nan 8.150 nan 0.000 0.414 171 T N 1.695 116.307 114.554 0.095 0.000 2.767 171 T HA 0.571 4.921 4.350 0.000 0.000 0.284 171 T C -0.333 174.459 174.700 0.153 0.000 0.973 171 T CA 0.095 62.281 62.100 0.143 0.000 0.996 171 T CB 0.408 69.425 68.868 0.248 0.000 0.927 171 T HN 0.606 nan 8.240 nan 0.000 0.456 172 M N 4.367 124.015 119.600 0.080 0.000 2.457 172 M HA 0.620 5.100 4.480 0.000 0.000 0.300 172 M C -1.946 174.351 176.300 -0.004 0.000 1.141 172 M CA -1.014 54.337 55.300 0.085 0.000 0.901 172 M CB 1.963 34.533 32.600 -0.050 0.000 1.687 172 M HN 0.519 nan 8.290 nan 0.000 0.449 173 L N 5.212 126.425 121.223 -0.018 0.000 2.305 173 L HA 0.633 4.973 4.340 0.000 0.000 0.284 173 L C -1.560 175.219 176.870 -0.153 0.000 1.013 173 L CA -0.745 53.960 54.840 -0.225 0.000 0.819 173 L CB 1.660 43.314 42.059 -0.675 0.000 1.227 173 L HN 0.549 nan 8.230 nan 0.000 0.417 174 V N 6.054 125.748 119.914 -0.367 0.000 2.347 174 V HA 0.343 4.463 4.120 0.000 0.000 0.280 174 V C -0.313 175.611 176.094 -0.283 0.000 1.021 174 V CA -0.516 61.534 62.300 -0.416 0.000 0.847 174 V CB 1.524 32.804 31.823 -0.905 0.000 0.990 174 V HN 0.519 nan 8.190 nan 0.000 0.444 175 L N 5.625 126.818 121.223 -0.049 0.000 2.325 175 L HA 0.920 5.261 4.340 0.000 0.000 0.281 175 L C 0.016 176.925 176.870 0.065 0.000 1.004 175 L CA -0.258 54.619 54.840 0.062 0.000 0.823 175 L CB 1.360 43.520 42.059 0.168 0.000 1.236 175 L HN 0.678 nan 8.230 nan 0.000 0.415 176 A N 6.612 129.481 122.820 0.082 0.000 2.342 176 A HA 0.944 5.264 4.320 0.000 0.000 0.323 176 A C -0.650 177.120 177.584 0.310 0.000 1.125 176 A CA -0.543 51.579 52.037 0.141 0.000 0.785 176 A CB 0.980 20.048 19.000 0.113 0.000 1.221 176 A HN 0.826 nan 8.150 nan 0.000 0.463 177 M N 0.209 119.960 119.600 0.251 0.000 3.213 177 M HA 0.277 4.757 4.480 0.000 0.000 0.278 177 M C -0.252 176.152 176.300 0.172 0.000 1.332 177 M CA -0.802 54.665 55.300 0.277 0.000 0.810 177 M CB 1.023 33.739 32.600 0.194 0.000 1.676 177 M HN 0.653 nan 8.290 nan 0.000 0.463 178 D N 0.870 121.364 120.400 0.157 0.000 2.158 178 D HA -0.131 4.510 4.640 0.000 0.000 0.197 178 D C 1.783 178.116 176.300 0.055 0.000 0.995 178 D CA 1.780 55.833 54.000 0.089 0.000 0.846 178 D CB -0.113 40.737 40.800 0.083 0.000 0.941 178 D HN 0.772 nan 8.370 nan 0.000 0.456 179 C N -0.559 118.786 119.300 0.076 0.000 2.466 179 C HA 0.473 4.933 4.460 0.000 0.000 0.283 179 C C 1.356 176.390 174.990 0.074 0.000 1.472 179 C CA 0.114 59.178 59.018 0.075 0.000 1.765 179 C CB -1.100 26.699 27.740 0.099 0.000 1.724 179 C HN 0.410 nan 8.230 nan 0.000 0.560 180 G N -0.545 108.288 108.800 0.055 0.000 2.331 180 G HA2 0.225 4.186 3.960 0.000 0.000 0.479 180 G HA3 0.225 4.186 3.960 0.000 0.000 0.479 180 G C -1.163 173.748 174.900 0.018 0.000 1.262 180 G CA -0.238 44.871 45.100 0.015 0.000 1.029 180 G HN 0.738 nan 8.290 nan 0.000 0.487 181 V N 1.082 120.980 119.914 -0.027 0.000 2.398 181 V HA 0.646 4.766 4.120 0.000 0.000 0.286 181 V C -0.047 175.981 176.094 -0.110 0.000 1.026 181 V CA -0.710 61.558 62.300 -0.053 0.000 0.868 181 V CB 1.403 33.180 31.823 -0.076 0.000 0.982 181 V HN 0.700 nan 8.190 nan 0.000 0.443 182 N N 2.496 121.102 118.700 -0.157 0.000 2.258 182 N HA 0.609 5.349 4.740 0.000 0.000 0.299 182 N C -1.253 173.973 175.510 -0.473 0.000 1.047 182 N CA -0.443 52.367 53.050 -0.399 0.000 0.814 182 N CB 1.826 39.927 38.487 -0.643 0.000 1.413 182 N HN 0.613 nan 8.380 nan 0.000 0.478 183 C N 2.042 120.988 119.300 -0.590 0.000 2.303 183 C HA 0.561 5.021 4.460 0.000 0.000 0.326 183 C C -0.792 173.832 174.990 -0.611 0.000 1.285 183 C CA -0.812 57.957 59.018 -0.414 0.000 1.675 183 C CB -1.236 26.384 27.740 -0.199 0.000 2.289 183 C HN 0.610 nan 8.230 nan 0.000 0.512 184 F N 2.764 122.645 119.950 -0.116 0.000 2.507 184 F HA 0.577 5.104 4.527 0.000 0.000 0.325 184 F C 0.170 176.052 175.800 0.136 0.000 1.116 184 F CA -0.792 57.202 58.000 -0.010 0.000 0.930 184 F CB 1.321 40.303 39.000 -0.029 0.000 1.146 184 F HN 0.370 nan 8.300 nan 0.000 0.447 185 M N 4.163 123.931 119.600 0.280 0.000 2.209 185 M HA 0.457 4.937 4.480 0.000 0.000 0.355 185 M C -1.264 175.144 176.300 0.180 0.000 1.171 185 M CA -0.911 54.513 55.300 0.205 0.000 1.069 185 M CB 1.113 33.764 32.600 0.085 0.000 1.622 185 M HN 0.536 nan 8.290 nan 0.000 0.459 186 L N 5.280 126.539 121.223 0.061 0.000 2.313 186 L HA 0.325 4.665 4.340 0.000 0.000 0.282 186 L C -0.737 176.026 176.870 -0.178 0.000 1.092 186 L CA 0.462 55.096 54.840 -0.343 0.000 0.831 186 L CB 0.204 41.957 42.059 -0.510 0.000 1.159 186 L HN 0.630 nan 8.230 nan 0.000 0.442 187 D N 7.646 127.940 120.400 -0.177 0.000 2.411 187 D HA 0.239 4.879 4.640 0.000 0.000 0.225 187 D C -1.742 174.488 176.300 -0.117 0.000 1.156 187 D CA -1.989 51.952 54.000 -0.099 0.000 0.874 187 D CB 1.594 42.356 40.800 -0.062 0.000 1.034 187 D HN 0.431 nan 8.370 nan 0.000 0.502 188 P HA -0.138 nan 4.420 nan 0.000 0.221 188 P C 1.038 178.302 177.300 -0.060 0.000 1.145 188 P CA 0.591 63.644 63.100 -0.079 0.000 0.795 188 P CB 0.321 31.991 31.700 -0.051 0.000 0.775 189 A N 0.660 123.450 122.820 -0.049 0.000 1.969 189 A HA -0.088 4.232 4.320 0.000 0.000 0.218 189 A C 2.082 179.642 177.584 -0.040 0.000 1.169 189 A CA 1.635 53.651 52.037 -0.036 0.000 0.635 189 A CB -1.115 17.868 19.000 -0.027 0.000 0.810 189 A HN 0.418 nan 8.150 nan 0.000 0.445 190 I N -5.960 114.579 120.570 -0.051 0.000 4.338 190 I HA 0.495 4.665 4.170 0.000 0.000 0.329 190 I C 0.967 177.043 176.117 -0.069 0.000 1.378 190 I CA 0.238 61.509 61.300 -0.049 0.000 1.170 190 I CB 0.022 38.001 38.000 -0.036 0.000 1.206 190 I HN 0.277 nan 8.210 nan 0.000 0.432 191 G N 2.130 110.868 108.800 -0.103 0.000 2.338 191 G HA2 -0.216 3.744 3.960 0.000 0.000 0.296 191 G HA3 -0.216 3.744 3.960 0.000 0.000 0.296 191 G C -0.315 174.485 174.900 -0.168 0.000 1.040 191 G CA 0.299 45.312 45.100 -0.145 0.000 1.004 191 G HN 0.582 nan 8.290 nan 0.000 0.509 192 E N -1.004 119.083 120.200 -0.188 0.000 2.248 192 E HA 0.477 4.827 4.350 0.000 0.000 0.267 192 E C -0.642 175.853 176.600 -0.176 0.000 0.877 192 E CA -0.888 55.435 56.400 -0.128 0.000 0.759 192 E CB 1.186 30.865 29.700 -0.035 0.000 1.182 192 E HN 0.084 nan 8.360 nan 0.000 0.418 193 F N 2.784 122.737 119.950 0.006 0.000 2.413 193 F HA 0.221 4.748 4.527 0.000 0.000 0.359 193 F C 0.557 176.434 175.800 0.129 0.000 1.122 193 F CA -0.392 57.634 58.000 0.044 0.000 1.160 193 F CB 0.461 39.434 39.000 -0.046 0.000 1.146 193 F HN 0.186 nan 8.300 nan 0.000 0.514 194 I N 5.409 126.157 120.570 0.296 0.000 2.331 194 I HA 0.124 4.294 4.170 0.000 0.000 0.292 194 I C -0.150 176.103 176.117 0.227 0.000 0.998 194 I CA -0.984 60.453 61.300 0.228 0.000 1.267 194 I CB 1.153 39.214 38.000 0.101 0.000 1.386 194 I HN 0.306 nan 8.210 nan 0.000 0.476 195 L N 8.882 130.213 121.223 0.179 0.000 2.500 195 L HA 0.090 4.430 4.340 0.000 0.000 0.272 195 L C 0.804 177.555 176.870 -0.198 0.000 1.149 195 L CA 0.582 55.272 54.840 -0.250 0.000 0.897 195 L CB 0.607 42.500 42.059 -0.277 0.000 1.178 195 L HN 0.529 nan 8.230 nan 0.000 0.473 196 V N 0.073 119.839 119.914 -0.246 0.000 3.612 196 V HA 0.476 4.596 4.120 0.000 0.000 0.268 196 V C 0.119 176.110 176.094 -0.171 0.000 1.365 196 V CA 0.104 62.315 62.300 -0.148 0.000 1.044 196 V CB 0.428 32.204 31.823 -0.080 0.000 0.820 196 V HN 0.737 nan 8.190 nan 0.000 0.444 197 D N 1.255 121.500 120.400 -0.258 0.000 2.602 197 D HA 0.396 5.036 4.640 0.000 0.000 0.245 197 D C -0.941 175.190 176.300 -0.282 0.000 1.325 197 D CA -0.219 53.650 54.000 -0.218 0.000 0.952 197 D CB 2.086 42.782 40.800 -0.175 0.000 1.317 197 D HN 0.370 nan 8.370 nan 0.000 0.577 198 K N 1.752 122.026 120.400 -0.209 0.000 2.130 198 K HA 0.274 4.594 4.320 0.000 0.000 0.268 198 K C -0.227 176.300 176.600 -0.122 0.000 0.983 198 K CA -0.759 55.415 56.287 -0.187 0.000 0.893 198 K CB 1.009 33.441 32.500 -0.114 0.000 1.066 198 K HN 0.263 nan 8.250 nan 0.000 0.450 199 D N 1.332 121.674 120.400 -0.097 0.000 2.810 199 D HA -0.161 4.479 4.640 0.000 0.000 0.224 199 D C -0.827 175.431 176.300 -0.070 0.000 1.222 199 D CA 0.302 54.269 54.000 -0.055 0.000 0.698 199 D CB -0.593 40.194 40.800 -0.021 0.000 0.961 199 D HN 0.175 nan 8.370 nan 0.000 0.403 200 V N 2.285 122.144 119.914 -0.093 0.000 2.740 200 V HA 0.178 4.298 4.120 0.000 0.000 0.303 200 V C 0.912 176.963 176.094 -0.072 0.000 1.054 200 V CA 0.295 62.541 62.300 -0.090 0.000 1.106 200 V CB 1.391 33.149 31.823 -0.108 0.000 0.957 200 V HN 0.154 nan 8.190 nan 0.000 0.486 201 K N 4.264 124.625 120.400 -0.066 0.000 2.427 201 K HA 0.542 4.862 4.320 0.000 0.000 0.252 201 K C -0.555 176.013 176.600 -0.053 0.000 0.931 201 K CA -0.698 55.558 56.287 -0.052 0.000 0.793 201 K CB 2.889 35.364 32.500 -0.041 0.000 1.211 201 K HN 0.634 nan 8.250 nan 0.000 0.426 202 I N 1.594 122.139 120.570 -0.042 0.000 2.662 202 I HA 0.081 4.252 4.170 0.000 0.000 0.291 202 I C 0.256 176.361 176.117 -0.020 0.000 1.046 202 I CA -0.302 60.977 61.300 -0.036 0.000 1.361 202 I CB 0.694 38.682 38.000 -0.020 0.000 1.429 202 I HN 0.348 nan 8.210 nan 0.000 0.558 203 K N 5.312 125.703 120.400 -0.014 0.000 2.414 203 K HA -0.035 4.285 4.320 0.000 0.000 0.272 203 K C 0.795 177.405 176.600 0.017 0.000 0.993 203 K CA 0.065 56.352 56.287 -0.000 0.000 0.964 203 K CB 0.746 33.249 32.500 0.005 0.000 0.925 203 K HN 0.512 nan 8.250 nan 0.000 0.487 204 K N 1.951 122.362 120.400 0.019 0.000 2.103 204 K HA -0.166 4.154 4.320 0.000 0.000 0.207 204 K C 0.215 176.847 176.600 0.053 0.000 1.048 204 K CA 1.622 57.928 56.287 0.031 0.000 0.930 204 K CB 0.215 32.731 32.500 0.027 0.000 0.716 204 K HN 0.372 nan 8.250 nan 0.000 0.444 205 K N -0.854 119.578 120.400 0.054 0.000 2.525 205 K HA 0.315 4.635 4.320 0.000 0.000 0.254 205 K C -0.995 175.635 176.600 0.050 0.000 0.934 205 K CA -0.686 55.651 56.287 0.082 0.000 0.802 205 K CB 1.995 34.553 32.500 0.095 0.000 1.295 205 K HN 0.161 nan 8.250 nan 0.000 0.433 206 G N 1.506 110.344 108.800 0.063 0.000 2.887 206 G HA2 0.413 4.373 3.960 0.000 0.000 0.277 206 G HA3 0.413 4.373 3.960 0.000 0.000 0.277 206 G C -0.670 174.051 174.900 -0.298 0.000 1.346 206 G CA -0.581 44.501 45.100 -0.030 0.000 1.058 206 G HN 0.583 nan 8.290 nan 0.000 0.535 207 K N -0.623 119.532 120.400 -0.408 0.000 2.706 207 K HA 0.376 4.696 4.320 0.000 0.000 0.203 207 K C -0.687 175.624 176.600 -0.481 0.000 1.102 207 K CA 0.053 55.821 56.287 -0.866 0.000 1.058 207 K CB 0.807 33.018 32.500 -0.481 0.000 0.779 207 K HN 0.249 nan 8.250 nan 0.000 0.483 208 I N 1.329 121.836 120.570 -0.105 0.000 2.619 208 I HA 0.317 4.488 4.170 0.000 0.000 0.292 208 I C -1.079 175.234 176.117 0.327 0.000 1.100 208 I CA -1.427 59.931 61.300 0.097 0.000 1.043 208 I CB 1.685 39.675 38.000 -0.016 0.000 1.239 208 I HN 0.026 nan 8.210 nan 0.000 0.420 209 Y N 3.253 123.696 120.300 0.238 0.000 2.429 209 Y HA 0.805 5.355 4.550 0.000 0.000 0.342 209 Y C -0.523 175.466 175.900 0.148 0.000 1.004 209 Y CA -1.187 57.030 58.100 0.195 0.000 1.075 209 Y CB 1.814 40.340 38.460 0.111 0.000 1.214 209 Y HN 0.407 nan 8.280 nan 0.000 0.455 210 S N 5.724 121.554 115.700 0.216 0.000 2.733 210 S HA 0.818 5.288 4.470 0.000 0.000 0.294 210 S C -1.373 173.297 174.600 0.117 0.000 1.149 210 S CA -0.597 57.729 58.200 0.209 0.000 1.034 210 S CB 0.127 63.575 63.200 0.412 0.000 1.015 210 S HN 1.139 nan 8.310 nan 0.000 0.486 211 L N 2.358 123.532 121.223 -0.081 0.000 2.866 211 L HA 0.656 4.996 4.340 0.000 0.000 0.262 211 L C -1.424 174.814 176.870 -1.054 0.000 0.986 211 L CA -1.095 53.430 54.840 -0.525 0.000 0.925 211 L CB 1.478 43.318 42.059 -0.365 0.000 1.484 211 L HN 0.503 nan 8.230 nan 0.000 0.414 212 N N 1.418 119.291 118.700 -1.378 0.000 2.402 212 N HA 0.130 4.870 4.740 0.000 0.000 0.259 212 N C 0.329 175.528 175.510 -0.518 0.000 1.167 212 N CA 0.236 52.563 53.050 -1.206 0.000 0.949 212 N CB 0.635 38.409 38.487 -1.189 0.000 1.212 212 N HN 0.816 nan 8.380 nan 0.000 0.493 213 E N 1.571 121.608 120.200 -0.272 0.000 2.516 213 E HA -0.038 4.312 4.350 0.000 0.000 0.199 213 E C 1.317 177.785 176.600 -0.221 0.000 1.069 213 E CA 0.179 56.565 56.400 -0.023 0.000 0.876 213 E CB 0.158 29.890 29.700 0.052 0.000 0.843 213 E HN 0.733 nan 8.360 nan 0.000 0.530 214 G N -0.061 108.548 108.800 -0.317 0.000 2.534 214 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 214 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 214 G C 0.974 175.776 174.900 -0.164 0.000 1.128 214 G CA 0.144 45.096 45.100 -0.246 0.000 0.784 214 G HN 0.374 nan 8.290 nan 0.000 0.542 215 Y N 0.323 120.440 120.300 -0.305 0.000 2.466 215 Y HA 0.280 4.830 4.550 0.000 0.000 0.272 215 Y C 2.778 178.094 175.900 -0.974 0.000 1.169 215 Y CA -0.416 57.466 58.100 -0.362 0.000 1.285 215 Y CB 0.263 38.691 38.460 -0.053 0.000 1.078 215 Y HN 0.248 nan 8.280 nan 0.000 0.523 216 A N 1.491 123.558 122.820 -1.255 0.000 1.909 216 A HA -0.375 3.945 4.320 0.000 0.000 0.221 216 A C 2.166 179.323 177.584 -0.710 0.000 1.223 216 A CA 2.448 53.554 52.037 -1.551 0.000 0.658 216 A CB -0.661 17.959 19.000 -0.634 0.000 0.831 216 A HN 0.468 nan 8.150 nan 0.000 0.462 217 K N -1.008 119.178 120.400 -0.357 0.000 2.160 217 K HA -0.193 4.128 4.320 0.000 0.000 0.206 217 K C 0.437 176.978 176.600 -0.098 0.000 1.047 217 K CA 1.774 57.965 56.287 -0.160 0.000 0.930 217 K CB -0.139 32.301 32.500 -0.099 0.000 0.720 217 K HN 0.525 nan 8.250 nan 0.000 0.450 218 D N -0.279 120.057 120.400 -0.106 0.000 2.363 218 D HA 0.008 4.648 4.640 0.000 0.000 0.214 218 D C -0.161 176.227 176.300 0.148 0.000 1.093 218 D CA -0.029 53.974 54.000 0.004 0.000 0.837 218 D CB 0.120 40.906 40.800 -0.023 0.000 0.948 218 D HN -0.011 nan 8.370 nan 0.000 0.507 219 F N 1.949 121.915 119.950 0.027 0.000 2.595 219 F HA 0.025 4.552 4.527 0.000 0.000 0.359 219 F C 1.338 177.148 175.800 0.017 0.000 1.147 219 F CA -1.101 56.916 58.000 0.027 0.000 1.341 219 F CB 0.056 39.072 39.000 0.025 0.000 1.104 219 F HN -0.139 nan 8.300 nan 0.000 0.603 220 D N 3.102 123.618 120.400 0.193 0.000 2.372 220 D HA 0.173 4.813 4.640 0.000 0.000 0.243 220 D C -1.788 174.528 176.300 0.027 0.000 1.121 220 D CA -1.245 52.806 54.000 0.085 0.000 0.898 220 D CB 1.252 42.094 40.800 0.071 0.000 1.202 220 D HN 0.117 nan 8.370 nan 0.000 0.428 221 P HA -0.161 nan 4.420 nan 0.000 0.216 221 P C 0.688 177.729 177.300 -0.431 0.000 1.150 221 P CA 1.641 64.686 63.100 -0.093 0.000 0.843 221 P CB 0.061 31.800 31.700 0.064 0.000 0.787 222 A N -0.821 121.607 122.820 -0.653 0.000 1.930 222 A HA -0.142 4.178 4.320 0.000 0.000 0.217 222 A C 2.303 179.766 177.584 -0.201 0.000 1.175 222 A CA 1.682 53.280 52.037 -0.732 0.000 0.627 222 A CB -1.618 17.072 19.000 -0.517 0.000 0.815 222 A HN 0.035 nan 8.150 nan 0.000 0.443 223 V N -0.421 119.470 119.914 -0.039 0.000 2.358 223 V HA -0.202 3.918 4.120 0.000 0.000 0.246 223 V C 2.723 178.776 176.094 -0.068 0.000 1.047 223 V CA 2.397 64.698 62.300 0.001 0.000 1.035 223 V CB -1.231 30.420 31.823 -0.287 0.000 0.658 223 V HN 0.586 nan 8.190 nan 0.000 0.452 224 T N -0.373 114.171 114.554 -0.017 0.000 2.684 224 T HA -0.265 4.085 4.350 0.000 0.000 0.267 224 T C 1.880 176.610 174.700 0.050 0.000 1.036 224 T CA 2.024 64.187 62.100 0.105 0.000 1.148 224 T CB -0.182 68.780 68.868 0.157 0.000 0.863 224 T HN 0.676 nan 8.240 nan 0.000 0.436 225 E N -0.366 119.846 120.200 0.019 0.000 2.047 225 E HA -0.170 4.180 4.350 0.000 0.000 0.191 225 E C 2.061 178.682 176.600 0.035 0.000 0.987 225 E CA 0.858 57.283 56.400 0.042 0.000 0.799 225 E CB -0.273 29.483 29.700 0.093 0.000 0.752 225 E HN 0.584 nan 8.360 nan 0.000 0.449 226 Y N 1.221 121.485 120.300 -0.060 0.000 2.128 226 Y HA -0.242 4.309 4.550 0.000 0.000 0.284 226 Y C 1.982 177.798 175.900 -0.140 0.000 1.154 226 Y CA 1.642 59.711 58.100 -0.051 0.000 1.149 226 Y CB -0.194 38.322 38.460 0.094 0.000 0.976 226 Y HN 0.122 nan 8.280 nan 0.000 0.505 227 I N 0.450 120.874 120.570 -0.242 0.000 2.226 227 I HA -0.285 3.885 4.170 0.000 0.000 0.245 227 I C 2.375 178.270 176.117 -0.370 0.000 1.100 227 I CA 1.714 62.742 61.300 -0.452 0.000 1.374 227 I CB -1.542 36.308 38.000 -0.250 0.000 1.057 227 I HN 0.345 nan 8.210 nan 0.000 0.413 228 Q N 1.511 121.223 119.800 -0.147 0.000 2.135 228 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 228 Q C 2.255 178.230 176.000 -0.042 0.000 0.981 228 Q CA 1.709 57.507 55.803 -0.008 0.000 0.856 228 Q CB -0.112 28.644 28.738 0.030 0.000 0.902 228 Q HN 0.384 nan 8.270 nan 0.000 0.425 229 R N -0.252 120.139 120.500 -0.181 0.000 2.148 229 R HA -0.031 4.309 4.340 0.000 0.000 0.223 229 R C 1.848 177.943 176.300 -0.342 0.000 1.088 229 R CA 0.991 56.968 56.100 -0.205 0.000 0.985 229 R CB -0.098 30.068 30.300 -0.224 0.000 0.880 229 R HN 0.179 nan 8.270 nan 0.000 0.451 230 K N 1.222 121.285 120.400 -0.562 0.000 2.167 230 K HA -0.036 4.285 4.320 0.000 0.000 0.203 230 K C 1.786 178.179 176.600 -0.345 0.000 1.052 230 K CA 1.116 57.015 56.287 -0.648 0.000 0.956 230 K CB 0.103 32.020 32.500 -0.971 0.000 0.735 230 K HN 0.231 nan 8.250 nan 0.000 0.451 231 K N -0.622 119.581 120.400 -0.329 0.000 2.211 231 K HA 0.097 4.417 4.320 0.000 0.000 0.201 231 K C 0.167 176.404 176.600 -0.605 0.000 1.052 231 K CA 0.504 56.561 56.287 -0.383 0.000 0.973 231 K CB 0.271 32.556 32.500 -0.358 0.000 0.766 231 K HN -0.054 nan 8.250 nan 0.000 0.466 232 F N 1.620 121.517 119.950 -0.088 0.000 2.550 232 F HA 0.309 4.836 4.527 0.000 0.000 0.348 232 F C -2.557 173.205 175.800 -0.064 0.000 1.219 232 F CA -2.782 55.185 58.000 -0.054 0.000 1.203 232 F CB 0.857 39.829 39.000 -0.046 0.000 1.436 232 F HN -0.284 nan 8.300 nan 0.000 0.541 233 P HA -0.025 nan 4.420 nan 0.000 0.263 233 P C -1.929 175.399 177.300 0.048 0.000 1.175 233 P CA -0.555 62.557 63.100 0.019 0.000 0.761 233 P CB 0.531 32.245 31.700 0.024 0.000 0.794 234 P HA -0.143 nan 4.420 nan 0.000 0.216 234 P C 0.578 177.895 177.300 0.030 0.000 1.153 234 P CA 1.471 64.587 63.100 0.027 0.000 0.848 234 P CB -0.121 31.589 31.700 0.016 0.000 0.787 235 D N -1.906 118.512 120.400 0.030 0.000 2.434 235 D HA 0.033 4.673 4.640 0.000 0.000 0.232 235 D C -0.022 176.299 176.300 0.035 0.000 1.166 235 D CA -0.447 53.572 54.000 0.030 0.000 0.830 235 D CB -1.425 39.393 40.800 0.031 0.000 0.960 235 D HN -0.040 nan 8.370 nan 0.000 0.497 236 N N 0.267 118.992 118.700 0.041 0.000 2.678 236 N HA -0.243 4.497 4.740 0.000 0.000 0.249 236 N C -0.152 175.381 175.510 0.039 0.000 1.119 236 N CA 0.975 54.051 53.050 0.044 0.000 0.718 236 N CB -0.954 37.557 38.487 0.040 0.000 1.060 236 N HN 0.561 nan 8.380 nan 0.000 0.552 237 S N -1.327 114.398 115.700 0.043 0.000 2.633 237 S HA 0.581 5.051 4.470 0.000 0.000 0.257 237 S C 0.669 175.297 174.600 0.048 0.000 1.265 237 S CA -0.362 57.867 58.200 0.048 0.000 0.980 237 S CB 0.930 64.170 63.200 0.066 0.000 1.017 237 S HN 0.449 nan 8.310 nan 0.000 0.577 238 A N 2.078 124.929 122.820 0.051 0.000 2.409 238 A HA 0.542 4.862 4.320 0.000 0.000 0.262 238 A C -1.845 175.791 177.584 0.087 0.000 1.113 238 A CA -1.520 50.542 52.037 0.042 0.000 0.790 238 A CB -0.759 18.253 19.000 0.020 0.000 1.046 238 A HN 0.735 nan 8.150 nan 0.000 0.496 239 P HA 0.107 nan 4.420 nan 0.000 0.272 239 P C -0.828 176.598 177.300 0.211 0.000 1.223 239 P CA 0.062 63.213 63.100 0.084 0.000 0.784 239 P CB 0.328 31.993 31.700 -0.059 0.000 0.923 240 Y N 0.288 120.596 120.300 0.012 0.000 2.379 240 Y HA 0.355 4.905 4.550 0.000 0.000 0.337 240 Y C 1.724 177.692 175.900 0.113 0.000 1.238 240 Y CA 0.338 58.492 58.100 0.090 0.000 1.405 240 Y CB -0.098 38.479 38.460 0.195 0.000 1.310 240 Y HN 0.430 nan 8.280 nan 0.000 0.569 241 G N 0.226 109.107 108.800 0.135 0.000 2.476 241 G HA2 0.563 4.524 3.960 0.000 0.000 0.286 241 G HA3 0.563 4.524 3.960 0.000 0.000 0.286 241 G C -1.197 173.609 174.900 -0.157 0.000 1.177 241 G CA -0.393 44.706 45.100 -0.001 0.000 0.870 241 G HN 0.796 nan 8.290 nan 0.000 0.528 242 A N 1.416 124.056 122.820 -0.300 0.000 2.337 242 A HA 0.899 5.219 4.320 0.000 0.000 0.329 242 A C -0.138 177.265 177.584 -0.303 0.000 1.146 242 A CA -0.754 50.901 52.037 -0.637 0.000 0.800 242 A CB 1.276 19.884 19.000 -0.654 0.000 1.220 242 A HN 0.536 nan 8.150 nan 0.000 0.472 243 R N 0.710 121.065 120.500 -0.243 0.000 2.548 243 R HA 0.377 4.718 4.340 0.000 0.000 0.280 243 R C -2.354 173.997 176.300 0.086 0.000 1.061 243 R CA -0.432 55.629 56.100 -0.065 0.000 0.915 243 R CB 1.605 31.871 30.300 -0.056 0.000 1.210 243 R HN 0.780 nan 8.270 nan 0.000 0.442 244 Y N 2.311 122.583 120.300 -0.046 0.000 2.379 244 Y HA 0.162 4.712 4.550 0.000 0.000 0.342 244 Y C 0.359 176.272 175.900 0.021 0.000 1.126 244 Y CA -0.447 57.659 58.100 0.011 0.000 1.310 244 Y CB 0.867 39.319 38.460 -0.013 0.000 1.115 244 Y HN 0.339 nan 8.280 nan 0.000 0.505 245 V N 3.352 123.087 119.914 -0.298 0.000 2.453 245 V HA 0.003 4.124 4.120 0.000 0.000 0.247 245 V C 1.797 177.663 176.094 -0.380 0.000 1.048 245 V CA 2.333 64.484 62.300 -0.248 0.000 1.049 245 V CB -0.731 30.998 31.823 -0.157 0.000 0.672 245 V HN 1.198 nan 8.190 nan 0.000 0.457 246 G N -0.206 108.143 108.800 -0.751 0.000 2.195 246 G HA2 -0.226 3.734 3.960 0.000 0.000 0.224 246 G HA3 -0.226 3.734 3.960 0.000 0.000 0.224 246 G C 0.463 175.252 174.900 -0.185 0.000 0.990 246 G CA 0.296 45.073 45.100 -0.538 0.000 0.639 246 G HN 0.748 nan 8.290 nan 0.000 0.514 247 S N 0.198 115.793 115.700 -0.176 0.000 2.474 247 S HA 0.618 5.089 4.470 0.000 0.000 0.321 247 S C 1.453 175.977 174.600 -0.127 0.000 1.080 247 S CA 0.463 58.614 58.200 -0.083 0.000 1.106 247 S CB 1.012 64.174 63.200 -0.064 0.000 0.984 247 S HN 0.524 nan 8.310 nan 0.000 0.464 248 M N 5.352 124.902 119.600 -0.083 0.000 2.082 248 M HA -0.098 4.382 4.480 0.000 0.000 0.258 248 M C 1.162 177.245 176.300 -0.362 0.000 1.069 248 M CA 2.244 57.419 55.300 -0.209 0.000 1.102 248 M CB -0.397 32.147 32.600 -0.093 0.000 1.336 248 M HN 0.647 nan 8.290 nan 0.000 0.404 249 V N 0.893 120.633 119.914 -0.289 0.000 2.407 249 V HA -0.256 3.864 4.120 0.000 0.000 0.248 249 V C 2.710 178.593 176.094 -0.351 0.000 1.055 249 V CA 1.920 63.965 62.300 -0.425 0.000 1.049 249 V CB -1.552 30.085 31.823 -0.309 0.000 0.662 249 V HN 0.679 nan 8.190 nan 0.000 0.455 250 A N -0.262 122.431 122.820 -0.212 0.000 1.873 250 A HA -0.212 4.108 4.320 0.000 0.000 0.215 250 A C 2.059 179.562 177.584 -0.136 0.000 1.186 250 A CA 1.818 53.782 52.037 -0.122 0.000 0.616 250 A CB -0.550 18.400 19.000 -0.084 0.000 0.823 250 A HN 0.533 nan 8.150 nan 0.000 0.442 251 D N -0.225 120.034 120.400 -0.235 0.000 2.117 251 D HA -0.089 4.551 4.640 0.000 0.000 0.198 251 D C 2.099 178.199 176.300 -0.334 0.000 0.982 251 D CA 1.435 55.288 54.000 -0.245 0.000 0.828 251 D CB -0.269 40.372 40.800 -0.265 0.000 0.967 251 D HN 0.217 nan 8.370 nan 0.000 0.464 252 V N 0.726 120.325 119.914 -0.524 0.000 2.358 252 V HA -0.233 3.887 4.120 0.000 0.000 0.246 252 V C 2.331 178.307 176.094 -0.197 0.000 1.047 252 V CA 1.592 63.634 62.300 -0.429 0.000 1.035 252 V CB -0.552 30.967 31.823 -0.507 0.000 0.658 252 V HN 0.207 nan 8.190 nan 0.000 0.452 253 H N 0.460 119.371 119.070 -0.265 0.000 2.387 253 H HA -0.127 4.430 4.556 0.000 0.000 0.299 253 H C 2.456 177.773 175.328 -0.018 0.000 1.090 253 H CA 2.049 58.055 56.048 -0.069 0.000 1.332 253 H CB -0.093 29.657 29.762 -0.019 0.000 1.386 253 H HN 0.184 nan 8.280 nan 0.000 0.516 254 R N -0.374 120.104 120.500 -0.036 0.000 2.081 254 R HA -0.118 4.223 4.340 0.000 0.000 0.235 254 R C 1.756 178.069 176.300 0.022 0.000 1.131 254 R CA 1.838 57.954 56.100 0.028 0.000 0.960 254 R CB -0.404 29.957 30.300 0.101 0.000 0.856 254 R HN 0.372 nan 8.270 nan 0.000 0.436 255 T N 1.948 116.499 114.554 -0.004 0.000 2.720 255 T HA -0.171 4.179 4.350 0.000 0.000 0.268 255 T C 1.712 176.401 174.700 -0.019 0.000 1.037 255 T CA 1.366 63.484 62.100 0.029 0.000 1.144 255 T CB -0.223 68.669 68.868 0.040 0.000 0.864 255 T HN 0.175 nan 8.240 nan 0.000 0.444 256 L N 1.012 122.181 121.223 -0.090 0.000 2.056 256 L HA 0.003 4.343 4.340 0.000 0.000 0.207 256 L C 2.402 179.157 176.870 -0.192 0.000 1.078 256 L CA 1.475 56.246 54.840 -0.116 0.000 0.749 256 L CB -0.575 41.421 42.059 -0.105 0.000 0.901 256 L HN 0.059 nan 8.230 nan 0.000 0.433 257 V N -1.289 118.430 119.914 -0.326 0.000 2.323 257 V HA -0.257 3.863 4.120 0.000 0.000 0.244 257 V C 1.963 177.801 176.094 -0.427 0.000 1.041 257 V CA 1.797 63.838 62.300 -0.432 0.000 1.025 257 V CB -0.628 30.831 31.823 -0.607 0.000 0.656 257 V HN 0.454 nan 8.190 nan 0.000 0.451 258 Y N 0.008 120.248 120.300 -0.099 0.000 2.458 258 Y HA 0.509 5.059 4.550 0.000 0.000 0.254 258 Y C 1.392 177.262 175.900 -0.051 0.000 1.120 258 Y CA 0.330 58.390 58.100 -0.068 0.000 1.282 258 Y CB 0.067 38.491 38.460 -0.060 0.000 1.109 258 Y HN 0.350 nan 8.280 nan 0.000 0.526 259 G N -0.389 108.458 108.800 0.079 0.000 2.795 259 G HA2 0.322 4.282 3.960 0.000 0.000 0.664 259 G HA3 0.322 4.282 3.960 0.000 0.000 0.664 259 G C 0.128 175.088 174.900 0.099 0.000 1.381 259 G CA -0.441 44.698 45.100 0.065 0.000 0.853 259 G HN 1.116 nan 8.290 nan 0.000 0.545 260 G N -1.222 107.649 108.800 0.119 0.000 2.337 260 G HA2 0.448 4.409 3.960 0.000 0.000 0.197 260 G HA3 0.448 4.409 3.960 0.000 0.000 0.197 260 G C -0.614 174.418 174.900 0.219 0.000 1.238 260 G CA 0.136 45.348 45.100 0.186 0.000 1.119 260 G HN 2.218 nan 8.290 nan 0.000 0.514 261 I N -0.550 120.183 120.570 0.272 0.000 2.722 261 I HA 0.764 4.935 4.170 0.000 0.000 0.295 261 I C -1.580 174.702 176.117 0.275 0.000 1.161 261 I CA -1.247 60.198 61.300 0.242 0.000 1.032 261 I CB 1.918 40.068 38.000 0.249 0.000 1.244 261 I HN 0.774 nan 8.210 nan 0.000 0.421 262 F N 7.815 127.798 119.950 0.055 0.000 2.507 262 F HA 0.769 5.297 4.527 0.000 0.000 0.325 262 F C -1.936 173.856 175.800 -0.013 0.000 1.116 262 F CA -0.652 57.381 58.000 0.055 0.000 0.930 262 F CB 1.452 40.487 39.000 0.059 0.000 1.146 262 F HN 0.175 nan 8.300 nan 0.000 0.447 263 L N 6.751 127.473 121.223 -0.836 0.000 2.408 263 L HA 0.421 4.761 4.340 0.000 0.000 0.268 263 L C -1.605 174.781 176.870 -0.806 0.000 0.986 263 L CA -0.692 53.705 54.840 -0.738 0.000 0.820 263 L CB 1.950 43.688 42.059 -0.534 0.000 1.303 263 L HN 0.593 nan 8.230 nan 0.000 0.411 264 Y N 3.970 123.945 120.300 -0.541 0.000 2.513 264 Y HA 0.398 4.948 4.550 0.000 0.000 0.341 264 Y C -2.575 173.235 175.900 -0.150 0.000 1.075 264 Y CA -2.092 55.855 58.100 -0.256 0.000 1.190 264 Y CB 0.920 39.312 38.460 -0.114 0.000 1.111 264 Y HN 0.385 nan 8.280 nan 0.000 0.644 265 P HA 0.413 nan 4.420 nan 0.000 0.277 265 P C -0.380 176.968 177.300 0.081 0.000 1.271 265 P CA -0.162 62.926 63.100 -0.020 0.000 0.795 265 P CB 1.656 33.285 31.700 -0.118 0.000 1.101 266 A N 0.625 123.489 122.820 0.073 0.000 2.239 266 A HA 0.651 4.971 4.320 0.000 0.000 0.303 266 A C 0.266 177.902 177.584 0.088 0.000 1.114 266 A CA -0.323 51.763 52.037 0.083 0.000 0.871 266 A CB 0.084 19.129 19.000 0.076 0.000 1.201 266 A HN 0.909 nan 8.150 nan 0.000 0.506 267 N N -1.923 116.821 118.700 0.073 0.000 3.405 267 N HA 0.090 4.830 4.740 0.000 0.000 0.292 267 N C 0.418 175.955 175.510 0.045 0.000 1.456 267 N CA -0.256 52.837 53.050 0.072 0.000 0.861 267 N CB 0.668 39.210 38.487 0.092 0.000 1.643 267 N HN 0.499 nan 8.380 nan 0.000 0.474 268 K N 0.504 120.926 120.400 0.038 0.000 2.020 268 K HA -0.161 4.159 4.320 0.000 0.000 0.212 268 K C 1.291 177.896 176.600 0.009 0.000 1.050 268 K CA 1.636 57.937 56.287 0.022 0.000 0.929 268 K CB -0.107 32.404 32.500 0.017 0.000 0.714 268 K HN 0.381 nan 8.250 nan 0.000 0.443 269 K N 0.387 120.784 120.400 -0.006 0.000 2.002 269 K HA -0.033 4.287 4.320 0.000 0.000 0.209 269 K C 0.836 177.427 176.600 -0.016 0.000 1.048 269 K CA 1.078 57.350 56.287 -0.024 0.000 0.930 269 K CB -0.188 32.274 32.500 -0.063 0.000 0.714 269 K HN 0.020 nan 8.250 nan 0.000 0.438 270 S N 2.389 118.084 115.700 -0.009 0.000 2.328 270 S HA 0.182 4.653 4.470 0.000 0.000 0.204 270 S C -1.889 172.729 174.600 0.028 0.000 1.475 270 S CA -1.145 57.060 58.200 0.008 0.000 1.148 270 S CB 1.625 64.832 63.200 0.012 0.000 1.077 270 S HN 0.038 nan 8.310 nan 0.000 0.479 271 P HA -0.099 nan 4.420 nan 0.000 0.219 271 P C 0.374 177.697 177.300 0.039 0.000 1.146 271 P CA 1.179 64.301 63.100 0.036 0.000 0.808 271 P CB 0.191 31.909 31.700 0.028 0.000 0.779 272 N N -0.664 118.053 118.700 0.029 0.000 2.214 272 N HA 0.194 4.934 4.740 0.000 0.000 0.214 272 N C 1.087 176.610 175.510 0.023 0.000 1.132 272 N CA 0.819 53.883 53.050 0.023 0.000 0.856 272 N CB 1.013 39.508 38.487 0.012 0.000 1.020 272 N HN 0.186 nan 8.380 nan 0.000 0.509 273 G N 1.425 110.249 108.800 0.041 0.000 2.698 273 G HA2 -0.273 3.688 3.960 0.000 0.000 0.225 273 G HA3 -0.273 3.688 3.960 0.000 0.000 0.225 273 G C 0.195 175.119 174.900 0.041 0.000 1.345 273 G CA 0.098 45.237 45.100 0.064 0.000 0.871 273 G HN 0.268 nan 8.290 nan 0.000 0.540 274 K N -1.225 119.189 120.400 0.022 0.000 2.403 274 K HA 0.415 4.736 4.320 0.000 0.000 0.199 274 K C 1.294 177.780 176.600 -0.191 0.000 1.199 274 K CA -0.155 56.094 56.287 -0.063 0.000 0.924 274 K CB 0.030 32.538 32.500 0.014 0.000 1.137 274 K HN 0.471 nan 8.250 nan 0.000 0.510 275 L N 2.662 123.701 121.223 -0.307 0.000 2.467 275 L HA 0.188 4.528 4.340 0.000 0.000 0.270 275 L C 0.024 176.791 176.870 -0.173 0.000 1.205 275 L CA -0.473 54.212 54.840 -0.257 0.000 0.828 275 L CB 0.462 42.381 42.059 -0.234 0.000 1.101 275 L HN 0.046 nan 8.230 nan 0.000 0.479 276 R N 1.095 121.464 120.500 -0.217 0.000 2.340 276 R HA 0.129 4.469 4.340 0.000 0.000 0.300 276 R C 0.630 176.720 176.300 -0.351 0.000 1.069 276 R CA -0.451 55.444 56.100 -0.343 0.000 0.984 276 R CB 0.708 30.591 30.300 -0.694 0.000 1.003 276 R HN 0.447 nan 8.270 nan 0.000 0.459 277 L N 3.663 124.730 121.223 -0.260 0.000 1.994 277 L HA -0.123 4.217 4.340 0.000 0.000 0.208 277 L C 1.353 178.119 176.870 -0.173 0.000 1.071 277 L CA 1.826 56.566 54.840 -0.166 0.000 0.745 277 L CB -0.397 41.604 42.059 -0.098 0.000 0.892 277 L HN 0.642 nan 8.230 nan 0.000 0.431 278 L N -0.660 120.420 121.223 -0.238 0.000 2.012 278 L HA -0.223 4.118 4.340 0.000 0.000 0.210 278 L C 2.215 179.096 176.870 0.018 0.000 1.073 278 L CA 2.235 57.028 54.840 -0.079 0.000 0.748 278 L CB -1.193 40.867 42.059 0.002 0.000 0.891 278 L HN 0.598 nan 8.230 nan 0.000 0.431 279 Y N -3.261 117.057 120.300 0.029 0.000 2.612 279 Y HA 0.393 4.943 4.550 0.000 0.000 0.250 279 Y C 1.533 177.455 175.900 0.037 0.000 1.175 279 Y CA -0.547 57.579 58.100 0.043 0.000 1.205 279 Y CB -0.218 38.250 38.460 0.015 0.000 1.201 279 Y HN 0.084 nan 8.280 nan 0.000 0.532 280 E N -0.455 119.695 120.200 -0.083 0.000 2.905 280 E HA 0.067 4.417 4.350 0.000 0.000 0.197 280 E C 1.372 177.957 176.600 -0.025 0.000 1.016 280 E CA 0.721 57.103 56.400 -0.030 0.000 1.307 280 E CB -0.233 29.422 29.700 -0.076 0.000 1.255 280 E HN 0.327 nan 8.360 nan 0.000 0.527 281 C N 1.482 120.751 119.300 -0.051 0.000 2.508 281 C HA -0.025 4.435 4.460 0.000 0.000 0.280 281 C C 2.453 177.457 174.990 0.024 0.000 1.262 281 C CA 0.870 59.886 59.018 -0.005 0.000 1.706 281 C CB -1.257 26.471 27.740 -0.021 0.000 2.078 281 C HN 0.465 nan 8.230 nan 0.000 0.480 282 N N 1.145 119.860 118.700 0.025 0.000 2.036 282 N HA -0.141 4.599 4.740 0.000 0.000 0.195 282 N C -1.026 174.526 175.510 0.070 0.000 1.037 282 N CA 1.556 54.647 53.050 0.067 0.000 0.855 282 N CB -0.802 37.747 38.487 0.102 0.000 1.033 282 N HN 0.421 nan 8.380 nan 0.000 0.423 283 P HA -0.136 nan 4.420 nan 0.000 0.215 283 P C 1.196 178.535 177.300 0.064 0.000 1.157 283 P CA 1.253 64.352 63.100 -0.002 0.000 0.868 283 P CB 0.094 31.767 31.700 -0.045 0.000 0.788 284 M N -1.183 118.449 119.600 0.054 0.000 2.175 284 M HA -0.028 4.453 4.480 0.000 0.000 0.264 284 M C 2.104 178.451 176.300 0.077 0.000 1.063 284 M CA 1.576 56.912 55.300 0.060 0.000 1.119 284 M CB -2.024 30.575 32.600 -0.003 0.000 1.377 284 M HN -0.114 nan 8.290 nan 0.000 0.415 285 A N -0.894 121.976 122.820 0.083 0.000 1.933 285 A HA -0.209 4.111 4.320 0.000 0.000 0.218 285 A C 2.174 179.815 177.584 0.095 0.000 1.175 285 A CA 1.294 53.379 52.037 0.080 0.000 0.628 285 A CB -1.061 17.986 19.000 0.078 0.000 0.814 285 A HN 0.481 nan 8.150 nan 0.000 0.444 286 Y N 0.422 120.720 120.300 -0.004 0.000 2.200 286 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 286 Y C 2.385 178.275 175.900 -0.016 0.000 1.137 286 Y CA 1.890 59.980 58.100 -0.015 0.000 1.163 286 Y CB -0.261 38.172 38.460 -0.045 0.000 0.988 286 Y HN 0.068 nan 8.280 nan 0.000 0.518 287 V N 0.047 120.014 119.914 0.089 0.000 2.343 287 V HA -0.359 3.762 4.120 0.000 0.000 0.247 287 V C 2.427 178.497 176.094 -0.040 0.000 1.051 287 V CA 1.965 64.272 62.300 0.012 0.000 1.036 287 V CB -0.627 31.258 31.823 0.103 0.000 0.654 287 V HN 0.423 nan 8.190 nan 0.000 0.451 288 M N -0.507 119.092 119.600 -0.003 0.000 2.080 288 M HA -0.176 4.304 4.480 0.000 0.000 0.260 288 M C 2.217 178.487 176.300 -0.051 0.000 1.068 288 M CA 1.746 57.039 55.300 -0.011 0.000 1.109 288 M CB -1.183 31.427 32.600 0.017 0.000 1.342 288 M HN 0.449 nan 8.290 nan 0.000 0.405 289 E N -0.366 119.785 120.200 -0.081 0.000 2.106 289 E HA -0.172 4.178 4.350 0.000 0.000 0.192 289 E C 1.943 178.452 176.600 -0.151 0.000 0.984 289 E CA 0.749 57.087 56.400 -0.103 0.000 0.806 289 E CB -0.035 29.603 29.700 -0.102 0.000 0.750 289 E HN 0.318 nan 8.360 nan 0.000 0.458 290 K N 0.322 120.573 120.400 -0.248 0.000 2.283 290 K HA -0.038 4.282 4.320 0.000 0.000 0.202 290 K C 1.573 178.095 176.600 -0.129 0.000 1.048 290 K CA 0.720 56.865 56.287 -0.237 0.000 0.948 290 K CB -0.021 32.274 32.500 -0.342 0.000 0.742 290 K HN 0.045 nan 8.250 nan 0.000 0.458 291 A N -0.045 122.715 122.820 -0.101 0.000 2.307 291 A HA 0.350 4.670 4.320 0.000 0.000 0.218 291 A C 1.123 178.677 177.584 -0.050 0.000 1.228 291 A CA 0.667 52.664 52.037 -0.067 0.000 0.857 291 A CB -0.176 18.792 19.000 -0.054 0.000 0.897 291 A HN 0.306 nan 8.150 nan 0.000 0.495 292 G N -1.668 107.101 108.800 -0.052 0.000 2.147 292 G HA2 -0.023 3.937 3.960 0.000 0.000 0.244 292 G HA3 -0.023 3.937 3.960 0.000 0.000 0.244 292 G C 0.642 175.531 174.900 -0.019 0.000 1.005 292 G CA 0.424 45.504 45.100 -0.033 0.000 0.713 292 G HN 1.323 nan 8.290 nan 0.000 0.515 293 G N -1.380 107.408 108.800 -0.020 0.000 2.795 293 G HA2 0.828 4.788 3.960 0.000 0.000 0.267 293 G HA3 0.828 4.788 3.960 0.000 0.000 0.267 293 G C -0.207 174.694 174.900 0.001 0.000 1.362 293 G CA -0.860 44.239 45.100 -0.001 0.000 1.048 293 G HN 0.400 nan 8.290 nan 0.000 0.547 294 M N -0.771 118.837 119.600 0.014 0.000 2.619 294 M HA 0.636 5.116 4.480 0.000 0.000 0.297 294 M C -0.942 175.368 176.300 0.018 0.000 1.229 294 M CA -0.825 54.483 55.300 0.013 0.000 0.860 294 M CB 2.910 35.521 32.600 0.017 0.000 1.741 294 M HN 0.665 nan 8.290 nan 0.000 0.462 295 A N 1.306 124.134 122.820 0.013 0.000 2.497 295 A HA 0.663 4.983 4.320 0.000 0.000 0.280 295 A C -0.982 176.602 177.584 -0.001 0.000 1.065 295 A CA -0.525 51.520 52.037 0.014 0.000 0.781 295 A CB 1.519 20.540 19.000 0.033 0.000 1.289 295 A HN 0.715 nan 8.150 nan 0.000 0.415 296 T N 0.172 114.710 114.554 -0.026 0.000 2.916 296 T HA 0.595 4.945 4.350 0.000 0.000 0.292 296 T C 1.232 175.889 174.700 -0.071 0.000 1.055 296 T CA 0.489 62.565 62.100 -0.041 0.000 1.009 296 T CB 1.494 70.336 68.868 -0.043 0.000 1.118 296 T HN 1.226 nan 8.240 nan 0.000 0.497 297 T N -0.380 114.128 114.554 -0.077 0.000 3.081 297 T HA 0.412 4.762 4.350 0.000 0.000 0.250 297 T C 1.565 176.161 174.700 -0.174 0.000 1.100 297 T CA 1.060 63.108 62.100 -0.086 0.000 1.038 297 T CB -0.082 68.757 68.868 -0.049 0.000 0.962 297 T HN 1.408 nan 8.240 nan 0.000 0.516 298 G N 1.725 110.371 108.800 -0.257 0.000 2.376 298 G HA2 -0.265 3.695 3.960 0.000 0.000 0.208 298 G HA3 -0.265 3.695 3.960 0.000 0.000 0.208 298 G C 0.826 175.372 174.900 -0.590 0.000 1.032 298 G CA 0.473 45.167 45.100 -0.678 0.000 0.641 298 G HN 0.627 nan 8.290 nan 0.000 0.503 299 K N 1.465 121.728 120.400 -0.229 0.000 2.244 299 K HA 0.285 4.605 4.320 0.000 0.000 0.200 299 K C 0.812 177.402 176.600 -0.017 0.000 1.052 299 K CA 1.376 57.644 56.287 -0.031 0.000 0.980 299 K CB 0.167 32.689 32.500 0.037 0.000 0.838 299 K HN 0.673 nan 8.250 nan 0.000 0.481 300 E N -0.881 119.300 120.200 -0.033 0.000 2.447 300 E HA 0.449 4.799 4.350 0.000 0.000 0.279 300 E C -1.614 174.978 176.600 -0.013 0.000 1.053 300 E CA -1.160 55.233 56.400 -0.011 0.000 0.840 300 E CB 0.923 30.626 29.700 0.005 0.000 1.409 300 E HN 0.066 nan 8.360 nan 0.000 0.461 301 A N 1.006 123.827 122.820 0.002 0.000 2.477 301 A HA 0.250 4.570 4.320 0.000 0.000 0.246 301 A C 1.165 178.759 177.584 0.015 0.000 1.078 301 A CA -0.312 51.730 52.037 0.009 0.000 0.770 301 A CB 0.433 19.445 19.000 0.020 0.000 1.011 301 A HN 0.500 nan 8.150 nan 0.000 0.494 302 V N 2.835 122.759 119.914 0.016 0.000 2.324 302 V HA -0.245 3.875 4.120 0.000 0.000 0.250 302 V C 2.284 178.404 176.094 0.044 0.000 1.060 302 V CA 2.049 64.363 62.300 0.023 0.000 1.042 302 V CB -0.807 31.033 31.823 0.029 0.000 0.650 302 V HN 0.826 nan 8.190 nan 0.000 0.450 303 L N -0.146 121.114 121.223 0.062 0.000 2.353 303 L HA -0.124 4.216 4.340 0.000 0.000 0.220 303 L C 1.799 178.716 176.870 0.078 0.000 1.133 303 L CA 1.679 56.574 54.840 0.092 0.000 0.798 303 L CB -0.948 41.180 42.059 0.114 0.000 0.922 303 L HN 0.385 nan 8.230 nan 0.000 0.445 304 D N -1.487 118.944 120.400 0.052 0.000 2.350 304 D HA 0.065 4.705 4.640 0.000 0.000 0.213 304 D C 0.532 176.849 176.300 0.029 0.000 1.031 304 D CA 0.124 54.149 54.000 0.041 0.000 0.861 304 D CB 0.531 41.351 40.800 0.033 0.000 0.926 304 D HN 0.021 nan 8.370 nan 0.000 0.520 305 V N 2.358 122.286 119.914 0.025 0.000 2.529 305 V HA 0.002 4.123 4.120 0.000 0.000 0.292 305 V C 0.822 176.920 176.094 0.006 0.000 1.028 305 V CA 0.048 62.355 62.300 0.012 0.000 1.074 305 V CB 0.920 32.747 31.823 0.006 0.000 0.958 305 V HN 0.002 nan 8.190 nan 0.000 0.481 306 I N 8.525 129.095 120.570 -0.001 0.000 2.291 306 I HA 0.269 4.440 4.170 0.000 0.000 0.290 306 I C -1.679 174.426 176.117 -0.020 0.000 1.050 306 I CA -1.613 59.679 61.300 -0.012 0.000 1.245 306 I CB 1.317 39.311 38.000 -0.009 0.000 1.405 306 I HN 0.499 nan 8.210 nan 0.000 0.478 307 P HA 0.100 nan 4.420 nan 0.000 0.271 307 P C 0.337 177.617 177.300 -0.034 0.000 1.218 307 P CA -0.061 63.016 63.100 -0.037 0.000 0.780 307 P CB 1.182 32.849 31.700 -0.055 0.000 0.901 308 T N -3.370 111.170 114.554 -0.023 0.000 3.004 308 T HA 0.173 4.523 4.350 0.000 0.000 0.266 308 T C 0.044 174.739 174.700 -0.008 0.000 0.986 308 T CA -0.075 62.017 62.100 -0.014 0.000 0.902 308 T CB 0.148 69.013 68.868 -0.005 0.000 1.118 308 T HN 0.398 nan 8.240 nan 0.000 0.522 309 D N 1.114 121.506 120.400 -0.012 0.000 2.855 309 D HA 0.259 4.899 4.640 0.000 0.000 0.241 309 D C 1.277 177.556 176.300 -0.034 0.000 1.277 309 D CA -0.622 53.377 54.000 -0.000 0.000 0.918 309 D CB 2.019 42.833 40.800 0.023 0.000 1.462 309 D HN 0.279 nan 8.370 nan 0.000 0.559 310 I N 1.141 121.666 120.570 -0.075 0.000 2.530 310 I HA -0.169 4.002 4.170 0.000 0.000 0.257 310 I C 0.497 176.445 176.117 -0.281 0.000 1.179 310 I CA 1.247 62.432 61.300 -0.191 0.000 1.440 310 I CB -0.317 37.516 38.000 -0.279 0.000 1.087 310 I HN 0.261 nan 8.210 nan 0.000 0.440 311 H N 1.211 120.314 119.070 0.056 0.000 2.528 311 H HA 0.216 4.773 4.556 0.001 0.000 0.282 311 H C 0.393 175.705 175.328 -0.026 0.000 1.097 311 H CA -0.485 55.596 56.048 0.055 0.000 1.121 311 H CB 0.112 29.918 29.762 0.075 0.000 1.590 311 H HN 0.540 nan 8.280 nan 0.000 0.553 312 Q N 1.096 120.909 119.800 0.022 0.000 2.392 312 Q HA 0.163 4.503 4.340 0.000 0.000 0.262 312 Q C -0.300 175.672 176.000 -0.047 0.000 1.003 312 Q CA -0.213 55.588 55.803 -0.003 0.000 0.888 312 Q CB 1.296 30.026 28.738 -0.012 0.000 1.260 312 Q HN 0.326 nan 8.270 nan 0.000 0.435 313 R N 0.547 121.027 120.500 -0.034 0.000 2.553 313 R HA 0.774 5.114 4.340 0.000 0.000 0.263 313 R C -0.937 175.337 176.300 -0.043 0.000 1.066 313 R CA -0.296 55.773 56.100 -0.053 0.000 1.135 313 R CB 1.490 31.770 30.300 -0.033 0.000 1.148 313 R HN 0.796 nan 8.270 nan 0.000 0.558 314 A N 1.704 124.496 122.820 -0.047 0.000 2.540 314 A HA 0.484 4.804 4.320 0.000 0.000 0.297 314 A C -2.698 174.878 177.584 -0.013 0.000 1.056 314 A CA -1.569 50.452 52.037 -0.027 0.000 0.700 314 A CB 1.691 20.671 19.000 -0.034 0.000 1.280 314 A HN 0.460 nan 8.150 nan 0.000 0.398 315 P HA 0.467 nan 4.420 nan 0.000 0.277 315 P C -0.708 176.586 177.300 -0.010 0.000 1.240 315 P CA -0.214 62.894 63.100 0.013 0.000 0.798 315 P CB 1.765 33.472 31.700 0.012 0.000 0.979 316 V N 3.178 123.083 119.914 -0.016 0.000 2.817 316 V HA 0.485 4.605 4.120 0.000 0.000 0.303 316 V C -1.505 174.519 176.094 -0.116 0.000 1.151 316 V CA -0.679 61.604 62.300 -0.029 0.000 0.929 316 V CB 1.872 33.729 31.823 0.056 0.000 1.030 316 V HN 0.259 nan 8.190 nan 0.000 0.427 317 I N 7.722 128.194 120.570 -0.162 0.000 2.468 317 I HA 0.709 4.879 4.170 0.000 0.000 0.285 317 I C -0.624 175.425 176.117 -0.113 0.000 1.039 317 I CA -0.199 60.928 61.300 -0.288 0.000 1.074 317 I CB 1.679 39.296 38.000 -0.638 0.000 1.228 317 I HN 0.663 nan 8.210 nan 0.000 0.436 318 L N 4.000 125.224 121.223 0.001 0.000 2.403 318 L HA 1.185 5.525 4.340 0.000 0.000 0.253 318 L C 0.123 177.049 176.870 0.093 0.000 1.045 318 L CA -0.413 54.464 54.840 0.061 0.000 0.845 318 L CB 1.536 43.659 42.059 0.107 0.000 1.447 318 L HN 0.788 nan 8.230 nan 0.000 0.411 319 G N -0.807 108.038 108.800 0.075 0.000 2.250 319 G HA2 0.122 4.082 3.960 0.000 0.000 0.252 319 G HA3 0.122 4.082 3.960 0.000 0.000 0.252 319 G C -1.052 173.889 174.900 0.068 0.000 1.325 319 G CA -0.421 44.730 45.100 0.084 0.000 1.091 319 G HN 0.882 nan 8.290 nan 0.000 0.476 320 S N 2.496 118.247 115.700 0.084 0.000 2.558 320 S HA 0.292 4.763 4.470 0.000 0.000 0.293 320 S C -1.135 173.510 174.600 0.075 0.000 1.292 320 S CA 0.368 58.613 58.200 0.076 0.000 1.063 320 S CB 1.399 64.658 63.200 0.097 0.000 0.831 320 S HN 0.446 nan 8.310 nan 0.000 0.499 321 P HA -0.140 nan 4.420 nan 0.000 0.214 321 P C 0.762 178.103 177.300 0.067 0.000 1.163 321 P CA 1.111 64.241 63.100 0.050 0.000 0.889 321 P CB 0.077 31.798 31.700 0.035 0.000 0.790 322 D N -1.129 119.319 120.400 0.080 0.000 2.178 322 D HA -0.145 4.496 4.640 0.000 0.000 0.201 322 D C 1.594 177.975 176.300 0.136 0.000 0.980 322 D CA 1.054 55.113 54.000 0.098 0.000 0.842 322 D CB -0.701 40.160 40.800 0.102 0.000 0.948 322 D HN 0.211 nan 8.370 nan 0.000 0.472 323 D N -0.338 120.160 120.400 0.163 0.000 2.137 323 D HA -0.057 4.583 4.640 0.000 0.000 0.202 323 D C 2.272 178.660 176.300 0.147 0.000 0.970 323 D CA 0.439 54.574 54.000 0.224 0.000 0.837 323 D CB -0.013 40.959 40.800 0.286 0.000 0.981 323 D HN 0.085 nan 8.370 nan 0.000 0.475 324 V N 1.497 121.465 119.914 0.089 0.000 2.343 324 V HA -0.204 3.916 4.120 0.000 0.000 0.247 324 V C 2.520 178.655 176.094 0.068 0.000 1.051 324 V CA 0.952 63.279 62.300 0.044 0.000 1.036 324 V CB -0.337 31.504 31.823 0.030 0.000 0.654 324 V HN 0.133 nan 8.190 nan 0.000 0.451 325 L N 0.071 121.334 121.223 0.066 0.000 2.042 325 L HA -0.183 4.157 4.340 0.000 0.000 0.210 325 L C 2.486 179.388 176.870 0.054 0.000 1.076 325 L CA 1.930 56.802 54.840 0.054 0.000 0.749 325 L CB -1.160 40.931 42.059 0.054 0.000 0.893 325 L HN 0.469 nan 8.230 nan 0.000 0.432 326 E N -1.300 118.955 120.200 0.092 0.000 2.077 326 E HA -0.280 4.070 4.350 0.000 0.000 0.193 326 E C 2.269 178.903 176.600 0.056 0.000 0.989 326 E CA 1.086 57.558 56.400 0.120 0.000 0.800 326 E CB -0.182 29.657 29.700 0.232 0.000 0.746 326 E HN 0.377 nan 8.360 nan 0.000 0.452 327 F N 1.318 121.110 119.950 -0.263 0.000 2.102 327 F HA -0.171 4.356 4.527 0.000 0.000 0.298 327 F C 1.913 177.596 175.800 -0.195 0.000 1.105 327 F CA 1.316 58.980 58.000 -0.559 0.000 1.239 327 F CB -0.281 38.212 39.000 -0.845 0.000 0.991 327 F HN -0.016 nan 8.300 nan 0.000 0.474 328 L N 0.185 121.304 121.223 -0.174 0.000 2.127 328 L HA -0.250 4.090 4.340 0.000 0.000 0.211 328 L C 2.498 179.299 176.870 -0.115 0.000 1.089 328 L CA 1.494 56.239 54.840 -0.158 0.000 0.757 328 L CB -0.686 41.362 42.059 -0.017 0.000 0.899 328 L HN 0.133 nan 8.230 nan 0.000 0.434 329 K N -0.428 119.925 120.400 -0.078 0.000 2.026 329 K HA -0.144 4.176 4.320 0.000 0.000 0.208 329 K C 2.040 178.610 176.600 -0.051 0.000 1.048 329 K CA 1.336 57.602 56.287 -0.034 0.000 0.929 329 K CB -0.196 32.305 32.500 0.002 0.000 0.713 329 K HN 0.113 nan 8.250 nan 0.000 0.439 330 V N 0.511 120.365 119.914 -0.100 0.000 2.343 330 V HA -0.263 3.857 4.120 0.000 0.000 0.247 330 V C 2.025 178.062 176.094 -0.095 0.000 1.051 330 V CA 1.646 63.909 62.300 -0.063 0.000 1.036 330 V CB -0.583 31.193 31.823 -0.078 0.000 0.654 330 V HN 0.277 nan 8.190 nan 0.000 0.451 331 Y N 1.393 121.402 120.300 -0.484 0.000 2.128 331 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 331 Y C 2.545 178.357 175.900 -0.148 0.000 1.154 331 Y CA 2.230 60.074 58.100 -0.427 0.000 1.149 331 Y CB -0.167 37.935 38.460 -0.597 0.000 0.976 331 Y HN 0.370 nan 8.280 nan 0.000 0.505 332 E N -0.127 120.063 120.200 -0.017 0.000 2.110 332 E HA -0.233 4.117 4.350 0.000 0.000 0.193 332 E C 2.132 178.690 176.600 -0.070 0.000 0.988 332 E CA 1.203 57.586 56.400 -0.029 0.000 0.804 332 E CB -0.175 29.532 29.700 0.012 0.000 0.745 332 E HN 0.380 nan 8.360 nan 0.000 0.458 333 K N 0.301 120.676 120.400 -0.042 0.000 2.209 333 K HA -0.161 4.160 4.320 0.000 0.000 0.204 333 K C 0.998 177.487 176.600 -0.185 0.000 1.048 333 K CA 1.205 57.440 56.287 -0.087 0.000 0.940 333 K CB 0.035 32.495 32.500 -0.068 0.000 0.729 333 K HN 0.199 nan 8.250 nan 0.000 0.451 334 H N -0.914 118.028 119.070 -0.213 0.000 2.529 334 H HA 0.246 4.802 4.556 0.000 0.000 0.277 334 H C -0.162 175.004 175.328 -0.271 0.000 1.004 334 H CA -0.217 55.696 56.048 -0.225 0.000 1.167 334 H CB 0.712 30.326 29.762 -0.248 0.000 1.445 334 H HN -0.048 nan 8.280 nan 0.000 0.554 335 S N 0.000 115.593 115.700 -0.179 0.000 2.498 335 S HA 0.000 4.470 4.470 0.000 0.000 0.327 335 S CA 0.000 58.093 58.200 -0.178 0.000 1.107 335 S CB 0.000 63.065 63.200 -0.226 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517