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 2jka_1_B DATA FIRST_RESID 22 DATA SEQUENCE QQKLTSPDNN LVMTFQVDSK GAPTYELTYK NKVVIKPSTL GLELKKEXXX DATA SEQUENCE XXXXXXXXXX XXXXXDSKTN LYDGFEVKDT QTATFDETWQ PVWGEEKEIR DATA SEQUENCE NHYNELAVTL YQPMNDRSIV IRFRLFNDGL GFRYEFPQQK SLNYFVIKEE DATA SEQUENCE HSQFGMNGDH IAFWIPGDYD TQEYDYTISR LSEIRGLMKE AITPNSSQTP DATA SEQUENCE FSQTGVQTAL MMKTDDGLYI NLHEAALVDY SCMHLNLDDK NMVFESWLTP DATA SEQUENCE DAKGDKGYMQ TPCNTPWRTI IVSDDARNIL ASRITLNLNE PCKIADAASW DATA SEQUENCE VKPVKYIGVW WDMITGKGSW AYTDELTSVK LGETDYSKTK PNGKHSANTA DATA SEQUENCE NVKRYIDFAA AHGFDAVLVE GWNEGWEDWF GNSKDYVFDF VTPYPDFDVK DATA SEQUENCE EIHRYAARKG IKMMMHHETS ASVRNYERHM DKAYQFMADN GYNSVKSGYV DATA SEQUENCE GNIIPRGEHH YGQWMNNHYL YAVKKAADYK IMVNAHEATR PTGICRTYPN DATA SEQUENCE LIGNESARGT EYESFGGNKV YHTTILPFTR LVGGPMDYTP GIFETHCNKM DATA SEQUENCE NPANNSQVRS TIARQLALYV TMYSPLQMAA DIPENYERFM DAFQFIKDVA DATA SEQUENCE LDWDETNYLE AEPGEYITIA RKAKDTDDWY VGCTAGENGH TSKLVFDFLT DATA SEQUENCE PGKQYIATVY ADAKDADWKE NPQAYTIKKG ILTNKSKLNL HAANGGGYAI DATA SEQUENCE SIKEV 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.033 176.000 0.056 0.000 1.003 22 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 22 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 23 Q N 2.523 122.387 119.800 0.107 0.000 2.259 23 Q HA 0.418 4.752 4.340 -0.009 0.000 0.249 23 Q C -0.939 175.091 176.000 0.050 0.000 0.914 23 Q CA -0.069 55.791 55.803 0.096 0.000 0.904 23 Q CB 1.896 30.721 28.738 0.145 0.000 1.213 23 Q HN 0.473 nan 8.270 nan 0.000 0.428 24 K N 2.005 122.419 120.400 0.023 0.000 2.397 24 K HA 0.507 4.821 4.320 -0.009 0.000 0.253 24 K C -1.619 174.980 176.600 -0.002 0.000 0.932 24 K CA -0.700 55.591 56.287 0.007 0.000 0.795 24 K CB 1.148 33.654 32.500 0.011 0.000 1.159 24 K HN 0.395 nan 8.250 nan 0.000 0.424 25 L N 2.778 123.993 121.223 -0.013 0.000 2.365 25 L HA 0.586 4.920 4.340 -0.009 0.000 0.273 25 L C -1.333 175.546 176.870 0.015 0.000 1.000 25 L CA 0.137 54.975 54.840 -0.003 0.000 0.819 25 L CB 2.330 44.376 42.059 -0.021 0.000 1.284 25 L HN 0.700 nan 8.230 nan 0.000 0.418 26 T N 1.987 116.553 114.554 0.019 0.000 2.863 26 T HA 0.525 4.869 4.350 -0.009 0.000 0.285 26 T C -0.287 174.424 174.700 0.019 0.000 1.009 26 T CA -0.451 61.663 62.100 0.024 0.000 0.989 26 T CB 1.453 70.331 68.868 0.016 0.000 1.004 26 T HN 0.796 nan 8.240 nan 0.000 0.455 27 S N 2.420 118.139 115.700 0.032 0.000 2.576 27 S HA 0.132 4.597 4.470 -0.009 0.000 0.272 27 S C -1.851 172.733 174.600 -0.027 0.000 1.352 27 S CA -0.791 57.417 58.200 0.014 0.000 1.021 27 S CB 0.180 63.419 63.200 0.065 0.000 0.887 27 S HN 0.362 nan 8.310 nan 0.000 0.542 28 P HA -0.085 nan 4.420 nan 0.000 0.218 28 P C 0.676 177.969 177.300 -0.011 0.000 1.148 28 P CA 1.440 64.476 63.100 -0.107 0.000 0.822 28 P CB -0.146 31.314 31.700 -0.400 0.000 0.784 29 D N -2.190 118.212 120.400 0.004 0.000 2.328 29 D HA -0.001 4.634 4.640 -0.009 0.000 0.221 29 D C 0.138 176.447 176.300 0.014 0.000 1.072 29 D CA -0.269 53.748 54.000 0.027 0.000 0.850 29 D CB -1.437 39.389 40.800 0.044 0.000 0.922 29 D HN 0.073 nan 8.370 nan 0.000 0.516 30 N N -0.772 117.934 118.700 0.010 0.000 2.900 30 N HA -0.251 4.483 4.740 -0.009 0.000 0.240 30 N C 0.399 175.903 175.510 -0.010 0.000 0.953 30 N CA 1.105 54.157 53.050 0.003 0.000 0.950 30 N CB -1.682 36.805 38.487 -0.000 0.000 1.102 30 N HN 0.339 nan 8.380 nan 0.000 0.593 31 N N -0.548 118.144 118.700 -0.014 0.000 2.376 31 N HA 0.106 4.840 4.740 -0.009 0.000 0.177 31 N C -0.615 174.875 175.510 -0.033 0.000 1.024 31 N CA 0.501 53.504 53.050 -0.078 0.000 0.893 31 N CB 0.267 38.670 38.487 -0.139 0.000 0.980 31 N HN 0.078 nan 8.380 nan 0.000 0.439 32 L N 0.971 122.236 121.223 0.069 0.000 2.317 32 L HA 0.435 4.769 4.340 -0.009 0.000 0.281 32 L C -0.743 176.182 176.870 0.091 0.000 1.024 32 L CA -0.602 54.319 54.840 0.135 0.000 0.810 32 L CB 2.066 44.252 42.059 0.211 0.000 1.240 32 L HN -0.239 nan 8.230 nan 0.000 0.427 33 V N 3.650 123.618 119.914 0.090 0.000 2.531 33 V HA 0.495 4.609 4.120 -0.009 0.000 0.301 33 V C -0.245 175.892 176.094 0.073 0.000 1.034 33 V CA -0.538 61.799 62.300 0.063 0.000 0.865 33 V CB 1.881 33.727 31.823 0.039 0.000 0.995 33 V HN 0.712 nan 8.190 nan 0.000 0.424 34 M N 3.881 123.513 119.600 0.053 0.000 2.149 34 M HA 0.494 4.968 4.480 -0.009 0.000 0.342 34 M C -0.610 175.684 176.300 -0.011 0.000 1.068 34 M CA -0.057 55.267 55.300 0.039 0.000 0.991 34 M CB 1.667 34.272 32.600 0.008 0.000 1.596 34 M HN 0.748 nan 8.290 nan 0.000 0.439 35 T N 4.964 119.520 114.554 0.003 0.000 2.824 35 T HA 0.554 4.898 4.350 -0.009 0.000 0.280 35 T C -1.139 173.569 174.700 0.014 0.000 0.995 35 T CA -0.323 61.775 62.100 -0.003 0.000 1.009 35 T CB 1.131 69.994 68.868 -0.009 0.000 0.955 35 T HN 0.520 nan 8.240 nan 0.000 0.452 36 F N 2.224 122.089 119.950 -0.141 0.000 2.540 36 F HA 0.638 5.160 4.527 -0.009 0.000 0.317 36 F C -0.480 175.292 175.800 -0.046 0.000 1.104 36 F CA -0.498 57.426 58.000 -0.126 0.000 0.913 36 F CB 1.441 40.294 39.000 -0.244 0.000 1.170 36 F HN 0.389 nan 8.300 nan 0.000 0.450 37 Q N 3.352 122.564 119.800 -0.980 0.000 2.575 37 Q HA 0.445 4.780 4.340 -0.009 0.000 0.290 37 Q C -1.545 173.981 176.000 -0.790 0.000 0.963 37 Q CA -0.989 54.422 55.803 -0.655 0.000 0.783 37 Q CB 2.759 31.340 28.738 -0.262 0.000 1.467 37 Q HN 0.673 nan 8.270 nan 0.000 0.402 38 V N -0.747 118.948 119.914 -0.364 0.000 2.567 38 V HA 0.467 4.581 4.120 -0.009 0.000 0.289 38 V C 0.041 176.072 176.094 -0.105 0.000 1.049 38 V CA -0.631 61.564 62.300 -0.176 0.000 0.969 38 V CB 1.062 32.898 31.823 0.021 0.000 0.995 38 V HN 0.832 nan 8.190 nan 0.000 0.471 39 D N 3.311 123.673 120.400 -0.063 0.000 2.398 39 D HA 0.139 4.773 4.640 -0.009 0.000 0.264 39 D C 1.411 177.705 176.300 -0.010 0.000 1.263 39 D CA 0.181 54.158 54.000 -0.039 0.000 1.037 39 D CB 0.486 41.270 40.800 -0.027 0.000 1.101 39 D HN 0.742 nan 8.370 nan 0.000 0.551 40 S N -1.779 113.916 115.700 -0.008 0.000 2.507 40 S HA -0.168 4.296 4.470 -0.009 0.000 0.235 40 S C 1.333 175.934 174.600 0.003 0.000 0.988 40 S CA 0.801 58.999 58.200 -0.002 0.000 0.944 40 S CB -0.424 62.773 63.200 -0.005 0.000 0.762 40 S HN 0.578 nan 8.310 nan 0.000 0.526 41 K N 0.668 121.073 120.400 0.009 0.000 2.397 41 K HA 0.318 4.632 4.320 -0.009 0.000 0.202 41 K C 0.868 177.476 176.600 0.013 0.000 1.022 41 K CA 0.415 56.706 56.287 0.007 0.000 1.141 41 K CB -0.361 32.148 32.500 0.016 0.000 0.857 41 K HN 0.487 nan 8.250 nan 0.000 0.514 42 G N 0.584 109.406 108.800 0.036 0.000 2.160 42 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.244 42 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.244 42 G C -0.076 174.929 174.900 0.175 0.000 1.022 42 G CA 0.173 45.324 45.100 0.085 0.000 0.741 42 G HN 0.451 nan 8.290 nan 0.000 0.508 43 A N 0.531 123.433 122.820 0.136 0.000 2.309 43 A HA 0.737 5.051 4.320 -0.009 0.000 0.290 43 A C -1.727 175.931 177.584 0.123 0.000 1.206 43 A CA -1.403 50.752 52.037 0.196 0.000 0.850 43 A CB 0.665 19.760 19.000 0.158 0.000 1.118 43 A HN 0.135 nan 8.150 nan 0.000 0.523 44 P HA 0.165 nan 4.420 nan 0.000 0.263 44 P C -0.440 176.876 177.300 0.025 0.000 1.195 44 P CA 0.741 63.898 63.100 0.095 0.000 0.762 44 P CB 0.594 32.457 31.700 0.272 0.000 0.799 45 T N 3.836 118.238 114.554 -0.253 0.000 2.921 45 T HA 0.549 4.893 4.350 -0.009 0.000 0.297 45 T C -0.807 173.841 174.700 -0.087 0.000 1.013 45 T CA -0.462 61.566 62.100 -0.120 0.000 0.990 45 T CB 0.676 69.447 68.868 -0.162 0.000 1.023 45 T HN 0.323 nan 8.240 nan 0.000 0.447 46 Y N 0.767 121.017 120.300 -0.084 0.000 2.602 46 Y HA 0.858 5.402 4.550 -0.010 0.000 0.342 46 Y C -0.547 175.336 175.900 -0.029 0.000 1.029 46 Y CA -1.213 56.860 58.100 -0.046 0.000 1.080 46 Y CB 1.658 40.124 38.460 0.010 0.000 1.284 46 Y HN 0.744 nan 8.280 nan 0.000 0.485 47 E N 2.242 122.353 120.200 -0.148 0.000 2.412 47 E HA 0.617 4.961 4.350 -0.009 0.000 0.279 47 E C -2.466 174.143 176.600 0.015 0.000 0.984 47 E CA -1.207 55.076 56.400 -0.196 0.000 0.788 47 E CB 2.777 32.402 29.700 -0.125 0.000 1.277 47 E HN 0.743 nan 8.360 nan 0.000 0.455 48 L N 1.372 122.626 121.223 0.052 0.000 2.438 48 L HA 0.561 4.895 4.340 -0.009 0.000 0.270 48 L C -1.164 175.784 176.870 0.131 0.000 0.972 48 L CA 0.088 55.015 54.840 0.145 0.000 0.831 48 L CB 2.286 44.495 42.059 0.250 0.000 1.273 48 L HN 0.866 nan 8.230 nan 0.000 0.405 49 T N 1.266 115.898 114.554 0.131 0.000 2.912 49 T HA 0.629 4.973 4.350 -0.009 0.000 0.288 49 T C -1.145 173.677 174.700 0.204 0.000 1.030 49 T CA -0.581 61.602 62.100 0.139 0.000 1.020 49 T CB 1.582 70.501 68.868 0.085 0.000 1.056 49 T HN 0.538 nan 8.240 nan 0.000 0.480 50 Y N 1.229 121.565 120.300 0.060 0.000 2.346 50 Y HA 0.432 4.976 4.550 -0.010 0.000 0.332 50 Y C 0.177 176.104 175.900 0.045 0.000 0.985 50 Y CA -0.932 57.203 58.100 0.059 0.000 1.112 50 Y CB 1.302 39.801 38.460 0.065 0.000 1.170 50 Y HN 0.961 nan 8.280 nan 0.000 0.447 51 K N 5.555 125.692 120.400 -0.439 0.000 3.177 51 K HA -0.343 3.971 4.320 -0.009 0.000 0.266 51 K C -0.062 176.472 176.600 -0.111 0.000 0.937 51 K CA 1.070 57.156 56.287 -0.335 0.000 0.702 51 K CB -1.178 31.029 32.500 -0.488 0.000 1.365 51 K HN 0.930 nan 8.250 nan 0.000 0.466 52 N N -1.282 117.390 118.700 -0.046 0.000 2.753 52 N HA -0.180 4.555 4.740 -0.009 0.000 0.251 52 N C -0.771 174.757 175.510 0.031 0.000 1.097 52 N CA 1.647 54.696 53.050 -0.000 0.000 0.786 52 N CB -0.585 37.896 38.487 -0.010 0.000 1.137 52 N HN 0.547 nan 8.380 nan 0.000 0.566 53 K N 0.341 120.781 120.400 0.067 0.000 2.182 53 K HA 0.522 4.836 4.320 -0.009 0.000 0.262 53 K C 0.056 176.726 176.600 0.117 0.000 0.957 53 K CA -0.707 55.637 56.287 0.094 0.000 0.842 53 K CB 2.277 34.851 32.500 0.123 0.000 1.099 53 K HN -0.191 nan 8.250 nan 0.000 0.438 54 V N 3.629 123.599 119.914 0.094 0.000 2.521 54 V HA -0.040 4.074 4.120 -0.009 0.000 0.286 54 V C 0.993 177.161 176.094 0.123 0.000 1.034 54 V CA 0.198 62.554 62.300 0.094 0.000 1.045 54 V CB 1.092 32.956 31.823 0.068 0.000 0.974 54 V HN 0.675 nan 8.190 nan 0.000 0.480 55 V N 5.535 125.532 119.914 0.138 0.000 2.690 55 V HA 0.242 4.356 4.120 -0.009 0.000 0.240 55 V C 0.454 176.655 176.094 0.177 0.000 1.078 55 V CA 0.635 63.028 62.300 0.154 0.000 1.102 55 V CB 0.350 32.269 31.823 0.160 0.000 0.800 55 V HN 0.594 nan 8.190 nan 0.000 0.479 56 I N 1.653 122.310 120.570 0.145 0.000 2.411 56 I HA 0.363 4.528 4.170 -0.009 0.000 0.284 56 I C 0.072 176.180 176.117 -0.015 0.000 1.012 56 I CA -0.680 60.678 61.300 0.097 0.000 1.119 56 I CB 1.222 39.274 38.000 0.087 0.000 1.261 56 I HN 0.233 nan 8.210 nan 0.000 0.448 57 K N 6.145 126.542 120.400 -0.006 0.000 2.286 57 K HA 0.190 4.504 4.320 -0.009 0.000 0.256 57 K C -2.290 174.228 176.600 -0.137 0.000 0.999 57 K CA -1.319 54.940 56.287 -0.046 0.000 0.908 57 K CB -0.105 32.384 32.500 -0.019 0.000 0.981 57 K HN 0.245 nan 8.250 nan 0.000 0.500 58 P HA -0.073 nan 4.420 nan 0.000 0.257 58 P C -1.133 176.068 177.300 -0.166 0.000 1.162 58 P CA 0.832 63.835 63.100 -0.162 0.000 0.762 58 P CB 0.464 32.105 31.700 -0.098 0.000 0.753 59 S N 1.128 116.677 115.700 -0.251 0.000 2.540 59 S HA 0.565 5.029 4.470 -0.009 0.000 0.275 59 S C -0.272 174.317 174.600 -0.017 0.000 1.123 59 S CA -0.682 57.420 58.200 -0.164 0.000 0.907 59 S CB 1.519 64.539 63.200 -0.300 0.000 1.081 59 S HN 0.484 nan 8.310 nan 0.000 0.476 60 T N 0.524 115.118 114.554 0.066 0.000 2.927 60 T HA 0.822 5.166 4.350 -0.009 0.000 0.281 60 T C -0.505 174.309 174.700 0.191 0.000 0.998 60 T CA -0.757 61.419 62.100 0.128 0.000 1.019 60 T CB 0.314 69.247 68.868 0.109 0.000 1.061 60 T HN 0.420 nan 8.240 nan 0.000 0.518 61 L N 0.653 122.009 121.223 0.222 0.000 2.408 61 L HA 0.813 5.148 4.340 -0.009 0.000 0.268 61 L C 0.423 177.531 176.870 0.396 0.000 0.986 61 L CA -0.645 54.365 54.840 0.283 0.000 0.820 61 L CB 2.154 44.265 42.059 0.088 0.000 1.303 61 L HN 1.199 nan 8.230 nan 0.000 0.411 62 G N 1.954 111.023 108.800 0.449 0.000 2.313 62 G HA2 0.534 4.488 3.960 -0.009 0.000 0.296 62 G HA3 0.534 4.488 3.960 -0.009 0.000 0.296 62 G C -2.300 172.735 174.900 0.225 0.000 1.356 62 G CA -0.708 44.610 45.100 0.362 0.000 0.833 62 G HN 0.280 nan 8.290 nan 0.000 0.552 63 L N -0.171 121.192 121.223 0.232 0.000 2.350 63 L HA 0.749 5.083 4.340 -0.009 0.000 0.260 63 L C -0.088 176.990 176.870 0.346 0.000 1.015 63 L CA -0.791 54.165 54.840 0.194 0.000 0.821 63 L CB 2.363 44.443 42.059 0.034 0.000 1.370 63 L HN 0.760 nan 8.230 nan 0.000 0.416 64 E N 1.535 121.905 120.200 0.285 0.000 2.183 64 E HA 0.636 4.981 4.350 -0.009 0.000 0.271 64 E C -1.572 175.085 176.600 0.094 0.000 0.919 64 E CA -0.588 55.968 56.400 0.259 0.000 0.781 64 E CB 1.243 31.105 29.700 0.271 0.000 1.140 64 E HN 0.473 nan 8.360 nan 0.000 0.402 65 L N 3.366 124.625 121.223 0.061 0.000 2.344 65 L HA 0.447 4.781 4.340 -0.009 0.000 0.272 65 L C 0.309 177.177 176.870 -0.004 0.000 1.035 65 L CA -1.007 53.841 54.840 0.013 0.000 0.807 65 L CB 1.276 43.323 42.059 -0.020 0.000 1.237 65 L HN 0.508 nan 8.230 nan 0.000 0.442 66 K N 2.132 122.512 120.400 -0.034 0.000 2.382 66 K HA 0.047 4.362 4.320 -0.009 0.000 0.275 66 K C -0.100 176.482 176.600 -0.030 0.000 1.009 66 K CA -0.233 56.026 56.287 -0.048 0.000 0.970 66 K CB 0.694 33.138 32.500 -0.094 0.000 0.934 66 K HN 0.438 nan 8.250 nan 0.000 0.479 67 K N 3.141 123.526 120.400 -0.024 0.000 2.401 67 K HA -0.016 4.299 4.320 -0.009 0.000 0.278 67 K C -0.387 176.202 176.600 -0.019 0.000 1.018 67 K CA 0.034 56.310 56.287 -0.018 0.000 0.981 67 K CB 0.590 33.082 32.500 -0.014 0.000 0.933 67 K HN 0.553 nan 8.250 nan 0.000 0.477 88 S N 0.823 116.484 115.700 -0.066 0.000 2.419 88 S HA -0.113 4.351 4.470 -0.009 0.000 0.233 88 S C 1.596 176.119 174.600 -0.128 0.000 1.016 88 S CA 1.303 59.441 58.200 -0.103 0.000 0.974 88 S CB -0.021 63.115 63.200 -0.108 0.000 0.786 88 S HN 0.132 nan 8.310 nan 0.000 0.492 89 K N 0.536 120.877 120.400 -0.098 0.000 2.283 89 K HA -0.037 4.277 4.320 -0.009 0.000 0.202 89 K C 2.189 178.730 176.600 -0.099 0.000 1.048 89 K CA 1.473 57.697 56.287 -0.105 0.000 0.948 89 K CB -0.326 32.130 32.500 -0.073 0.000 0.742 89 K HN 0.729 nan 8.250 nan 0.000 0.458 90 T N -0.918 113.597 114.554 -0.066 0.000 3.035 90 T HA -0.086 4.259 4.350 -0.009 0.000 0.268 90 T C 0.867 175.561 174.700 -0.010 0.000 1.109 90 T CA 0.329 62.415 62.100 -0.024 0.000 1.119 90 T CB -0.161 68.715 68.868 0.013 0.000 0.900 90 T HN -0.056 nan 8.240 nan 0.000 0.503 91 N N 1.390 120.017 118.700 -0.122 0.000 2.415 91 N HA 0.155 4.890 4.740 -0.009 0.000 0.246 91 N C -0.715 174.593 175.510 -0.336 0.000 1.078 91 N CA -0.557 52.296 53.050 -0.329 0.000 0.942 91 N CB 0.860 39.012 38.487 -0.557 0.000 1.140 91 N HN 0.248 nan 8.380 nan 0.000 0.501 92 L N 5.864 127.012 121.223 -0.125 0.000 3.168 92 L HA 0.295 4.630 4.340 -0.009 0.000 0.277 92 L C -0.525 176.516 176.870 0.286 0.000 1.308 92 L CA -0.272 54.580 54.840 0.019 0.000 0.976 92 L CB -0.384 41.712 42.059 0.060 0.000 1.383 92 L HN 0.567 nan 8.230 nan 0.000 0.572 93 Y N -3.178 117.239 120.300 0.196 0.000 2.437 93 Y HA 0.558 5.102 4.550 -0.010 0.000 0.266 93 Y C 0.028 176.094 175.900 0.276 0.000 1.077 93 Y CA -0.511 57.763 58.100 0.289 0.000 1.235 93 Y CB -0.003 38.543 38.460 0.144 0.000 1.303 93 Y HN 0.245 nan 8.280 nan 0.000 0.536 94 D N -1.455 118.778 120.400 -0.278 0.000 2.895 94 D HA 0.480 5.114 4.640 -0.009 0.000 0.320 94 D C 1.038 177.043 176.300 -0.491 0.000 1.249 94 D CA -0.589 53.345 54.000 -0.110 0.000 0.997 94 D CB 0.666 41.501 40.800 0.058 0.000 1.430 94 D HN 0.482 nan 8.370 nan 0.000 0.558 95 G N -1.549 107.089 108.800 -0.270 0.000 2.143 95 G HA2 -0.196 3.759 3.960 -0.009 0.000 0.248 95 G HA3 -0.196 3.759 3.960 -0.009 0.000 0.248 95 G C -0.383 174.309 174.900 -0.347 0.000 0.991 95 G CA 0.318 45.224 45.100 -0.323 0.000 0.689 95 G HN 0.323 nan 8.290 nan 0.000 0.522 96 F N 1.263 121.184 119.950 -0.048 0.000 2.371 96 F HA 0.585 5.106 4.527 -0.009 0.000 0.329 96 F C 0.884 176.706 175.800 0.038 0.000 1.107 96 F CA -0.394 57.602 58.000 -0.007 0.000 1.137 96 F CB 1.017 40.049 39.000 0.052 0.000 1.214 96 F HN 0.355 nan 8.300 nan 0.000 0.536 97 E N 0.035 120.415 120.200 0.299 0.000 2.266 97 E HA 0.555 4.899 4.350 -0.009 0.000 0.268 97 E C -1.663 175.083 176.600 0.243 0.000 0.879 97 E CA -1.101 55.437 56.400 0.230 0.000 0.762 97 E CB 2.064 31.875 29.700 0.186 0.000 1.199 97 E HN 0.252 nan 8.360 nan 0.000 0.422 98 V N 3.518 123.553 119.914 0.203 0.000 2.446 98 V HA -0.008 4.107 4.120 -0.009 0.000 0.276 98 V C 1.302 177.478 176.094 0.138 0.000 1.030 98 V CA 0.269 62.679 62.300 0.184 0.000 1.033 98 V CB 0.500 32.439 31.823 0.193 0.000 0.993 98 V HN 0.812 nan 8.190 nan 0.000 0.477 99 K N 2.982 123.455 120.400 0.123 0.000 2.242 99 K HA 0.080 4.395 4.320 -0.009 0.000 0.200 99 K C 0.051 176.676 176.600 0.041 0.000 1.050 99 K CA 1.122 57.456 56.287 0.078 0.000 0.981 99 K CB 0.493 33.036 32.500 0.071 0.000 0.795 99 K HN 1.021 nan 8.250 nan 0.000 0.477 100 D N -1.399 119.024 120.400 0.038 0.000 2.694 100 D HA 0.105 4.740 4.640 -0.009 0.000 0.260 100 D C -1.248 175.059 176.300 0.012 0.000 1.250 100 D CA -0.809 53.204 54.000 0.021 0.000 0.763 100 D CB 1.306 42.110 40.800 0.007 0.000 1.311 100 D HN 0.035 nan 8.370 nan 0.000 0.420 101 T N -2.266 112.294 114.554 0.010 0.000 2.909 101 T HA 0.754 5.098 4.350 -0.009 0.000 0.299 101 T C -0.922 173.781 174.700 0.005 0.000 1.073 101 T CA -0.796 61.305 62.100 0.002 0.000 0.999 101 T CB 1.912 70.788 68.868 0.014 0.000 1.098 101 T HN 0.468 nan 8.240 nan 0.000 0.477 102 Q N 0.974 120.776 119.800 0.003 0.000 2.372 102 Q HA 0.686 5.020 4.340 -0.009 0.000 0.273 102 Q C -0.808 175.207 176.000 0.025 0.000 1.078 102 Q CA -0.645 55.165 55.803 0.013 0.000 0.806 102 Q CB 2.565 31.309 28.738 0.010 0.000 1.332 102 Q HN 1.013 nan 8.270 nan 0.000 0.435 103 T N -1.078 113.495 114.554 0.031 0.000 2.908 103 T HA 0.987 5.332 4.350 -0.009 0.000 0.290 103 T C -0.789 173.940 174.700 0.049 0.000 1.034 103 T CA -0.740 61.386 62.100 0.043 0.000 1.010 103 T CB 1.892 70.781 68.868 0.035 0.000 1.068 103 T HN 0.642 nan 8.240 nan 0.000 0.481 104 A N 1.147 124.006 122.820 0.065 0.000 2.599 104 A HA 0.841 5.156 4.320 -0.009 0.000 0.290 104 A C -0.637 176.978 177.584 0.052 0.000 1.101 104 A CA -0.956 51.120 52.037 0.064 0.000 0.674 104 A CB 1.529 20.583 19.000 0.090 0.000 1.277 104 A HN 0.907 nan 8.150 nan 0.000 0.419 105 T N 0.657 115.221 114.554 0.017 0.000 2.886 105 T HA 0.648 4.992 4.350 -0.009 0.000 0.292 105 T C -1.536 173.119 174.700 -0.075 0.000 1.012 105 T CA -0.068 62.006 62.100 -0.044 0.000 0.982 105 T CB 0.947 69.806 68.868 -0.016 0.000 1.018 105 T HN 0.665 nan 8.240 nan 0.000 0.451 106 F N 2.380 122.036 119.950 -0.491 0.000 2.551 106 F HA 0.640 5.161 4.527 -0.010 0.000 0.316 106 F C -1.145 174.450 175.800 -0.342 0.000 1.089 106 F CA -0.718 56.983 58.000 -0.498 0.000 0.915 106 F CB 1.700 40.171 39.000 -0.881 0.000 1.186 106 F HN 0.426 nan 8.300 nan 0.000 0.456 107 D N 4.391 124.388 120.400 -0.671 0.000 2.351 107 D HA 0.221 4.855 4.640 -0.009 0.000 0.235 107 D C -1.606 174.378 176.300 -0.528 0.000 1.331 107 D CA -0.101 53.645 54.000 -0.423 0.000 0.959 107 D CB 0.609 41.151 40.800 -0.430 0.000 1.432 107 D HN 0.493 nan 8.370 nan 0.000 0.544 108 E N 1.106 121.058 120.200 -0.414 0.000 2.356 108 E HA 0.473 4.817 4.350 -0.009 0.000 0.275 108 E C -0.644 176.002 176.600 0.076 0.000 0.904 108 E CA -0.704 55.556 56.400 -0.234 0.000 0.757 108 E CB 2.008 31.503 29.700 -0.340 0.000 1.232 108 E HN 0.183 nan 8.360 nan 0.000 0.442 109 T N 2.393 116.987 114.554 0.067 0.000 2.895 109 T HA 0.640 4.984 4.350 -0.009 0.000 0.283 109 T C -0.522 174.294 174.700 0.193 0.000 1.014 109 T CA -0.811 61.345 62.100 0.094 0.000 1.037 109 T CB 0.761 69.621 68.868 -0.015 0.000 1.006 109 T HN 0.395 nan 8.240 nan 0.000 0.468 110 W N 1.184 122.487 121.300 0.005 0.000 3.047 110 W HA 0.596 5.251 4.660 -0.009 0.000 0.341 110 W C -1.670 174.830 176.519 -0.032 0.000 1.225 110 W CA -1.121 56.219 57.345 -0.008 0.000 1.150 110 W CB 1.052 30.517 29.460 0.008 0.000 1.470 110 W HN 0.448 nan 8.180 nan 0.000 0.578 111 Q N 2.531 122.380 119.800 0.083 0.000 2.327 111 Q HA 0.344 4.678 4.340 -0.009 0.000 0.270 111 Q C -2.179 173.795 176.000 -0.044 0.000 1.022 111 Q CA -1.790 53.929 55.803 -0.139 0.000 0.773 111 Q CB 2.727 31.428 28.738 -0.060 0.000 1.251 111 Q HN 0.046 nan 8.270 nan 0.000 0.457 112 P HA 0.032 nan 4.420 nan 0.000 0.274 112 P C 0.573 177.781 177.300 -0.153 0.000 1.246 112 P CA -0.288 62.735 63.100 -0.129 0.000 0.795 112 P CB 1.104 32.617 31.700 -0.313 0.000 1.006 113 V N -0.850 118.915 119.914 -0.248 0.000 2.427 113 V HA -0.040 4.075 4.120 -0.009 0.000 0.248 113 V C 0.816 176.883 176.094 -0.046 0.000 1.051 113 V CA 1.354 63.550 62.300 -0.174 0.000 1.048 113 V CB -0.885 30.828 31.823 -0.183 0.000 0.666 113 V HN 0.645 nan 8.190 nan 0.000 0.456 114 W N -1.800 119.505 121.300 0.009 0.000 3.167 114 W HA 0.693 5.346 4.660 -0.010 0.000 0.324 114 W C -0.136 176.435 176.519 0.087 0.000 1.230 114 W CA -0.262 57.102 57.345 0.031 0.000 1.184 114 W CB 1.003 30.487 29.460 0.039 0.000 1.414 114 W HN 0.111 nan 8.180 nan 0.000 0.551 115 G N 0.381 109.435 108.800 0.424 0.000 2.336 115 G HA2 0.073 4.028 3.960 -0.009 0.000 0.286 115 G HA3 0.073 4.028 3.960 -0.009 0.000 0.286 115 G C -0.447 174.477 174.900 0.041 0.000 1.269 115 G CA -0.577 44.649 45.100 0.211 0.000 0.873 115 G HN 0.461 nan 8.290 nan 0.000 0.494 116 E N 0.301 120.324 120.200 -0.296 0.000 2.435 116 E HA 0.112 4.457 4.350 -0.009 0.000 0.195 116 E C 0.404 176.934 176.600 -0.116 0.000 1.029 116 E CA 0.980 57.214 56.400 -0.276 0.000 0.865 116 E CB 0.248 29.688 29.700 -0.433 0.000 0.833 116 E HN 0.498 nan 8.360 nan 0.000 0.510 117 E N -0.233 119.901 120.200 -0.111 0.000 2.430 117 E HA 0.165 4.510 4.350 -0.009 0.000 0.279 117 E C -0.122 176.404 176.600 -0.122 0.000 1.003 117 E CA -0.648 55.690 56.400 -0.103 0.000 0.801 117 E CB 1.136 30.756 29.700 -0.134 0.000 1.313 117 E HN -0.196 nan 8.360 nan 0.000 0.459 118 K N -0.120 120.215 120.400 -0.109 0.000 2.097 118 K HA -0.031 4.284 4.320 -0.009 0.000 0.205 118 K C -0.072 176.414 176.600 -0.189 0.000 1.050 118 K CA 1.312 57.527 56.287 -0.119 0.000 0.938 118 K CB 0.320 32.768 32.500 -0.087 0.000 0.718 118 K HN 0.474 nan 8.250 nan 0.000 0.442 119 E N 0.051 120.122 120.200 -0.216 0.000 2.314 119 E HA 0.361 4.705 4.350 -0.009 0.000 0.272 119 E C -1.269 175.119 176.600 -0.354 0.000 0.884 119 E CA -0.589 55.639 56.400 -0.285 0.000 0.753 119 E CB 2.331 31.927 29.700 -0.175 0.000 1.213 119 E HN 0.053 nan 8.360 nan 0.000 0.432 120 I N 2.018 122.252 120.570 -0.561 0.000 2.465 120 I HA 0.377 4.542 4.170 -0.009 0.000 0.291 120 I C -0.200 175.736 176.117 -0.301 0.000 1.014 120 I CA -0.719 60.270 61.300 -0.518 0.000 1.093 120 I CB 1.977 39.441 38.000 -0.893 0.000 1.267 120 I HN 0.205 nan 8.210 nan 0.000 0.431 121 R N 4.229 124.690 120.500 -0.064 0.000 2.297 121 R HA 0.295 4.630 4.340 -0.009 0.000 0.308 121 R C -0.602 175.857 176.300 0.265 0.000 1.029 121 R CA -0.458 55.694 56.100 0.087 0.000 0.929 121 R CB 0.793 31.138 30.300 0.075 0.000 1.046 121 R HN 0.532 nan 8.270 nan 0.000 0.461 122 N N 3.035 121.979 118.700 0.408 0.000 2.621 122 N HA 0.083 4.817 4.740 -0.009 0.000 0.237 122 N C -1.794 174.062 175.510 0.577 0.000 0.997 122 N CA -0.257 53.160 53.050 0.613 0.000 0.918 122 N CB 0.458 39.392 38.487 0.746 0.000 1.122 122 N HN 0.659 nan 8.380 nan 0.000 0.510 123 H N 3.905 123.218 119.070 0.405 0.000 2.906 123 H HA 0.315 4.866 4.556 -0.009 0.000 0.324 123 H C -1.392 173.964 175.328 0.047 0.000 0.973 123 H CA -0.733 55.392 56.048 0.129 0.000 1.321 123 H CB 0.666 30.487 29.762 0.099 0.000 1.535 123 H HN 0.539 nan 8.280 nan 0.000 0.518 124 Y N 2.048 122.269 120.300 -0.130 0.000 2.571 124 Y HA 0.400 4.945 4.550 -0.010 0.000 0.341 124 Y C -1.517 174.241 175.900 -0.236 0.000 1.076 124 Y CA -1.441 56.358 58.100 -0.501 0.000 1.029 124 Y CB 0.763 38.536 38.460 -1.145 0.000 1.308 124 Y HN 0.386 nan 8.280 nan 0.000 0.461 125 N N 1.962 120.627 118.700 -0.058 0.000 2.479 125 N HA 0.249 4.983 4.740 -0.009 0.000 0.285 125 N C -1.227 174.374 175.510 0.152 0.000 1.075 125 N CA -0.600 52.469 53.050 0.030 0.000 0.967 125 N CB 1.990 40.477 38.487 -0.001 0.000 1.137 125 N HN 0.872 nan 8.380 nan 0.000 0.472 126 E N 1.445 121.755 120.200 0.184 0.000 2.212 126 E HA 0.451 4.796 4.350 -0.009 0.000 0.268 126 E C -1.471 175.204 176.600 0.125 0.000 0.902 126 E CA -0.783 55.731 56.400 0.190 0.000 0.779 126 E CB 1.371 31.231 29.700 0.265 0.000 1.172 126 E HN 0.308 nan 8.360 nan 0.000 0.409 127 L N 3.440 124.746 121.223 0.139 0.000 2.381 127 L HA 0.720 5.055 4.340 -0.009 0.000 0.274 127 L C -1.565 175.372 176.870 0.113 0.000 0.988 127 L CA -0.350 54.553 54.840 0.106 0.000 0.824 127 L CB 1.619 43.722 42.059 0.073 0.000 1.263 127 L HN 0.564 nan 8.230 nan 0.000 0.410 128 A N 5.067 127.906 122.820 0.032 0.000 2.303 128 A HA 0.772 5.086 4.320 -0.009 0.000 0.320 128 A C -1.202 176.335 177.584 -0.079 0.000 1.192 128 A CA -0.531 51.480 52.037 -0.044 0.000 0.821 128 A CB 1.244 20.215 19.000 -0.048 0.000 1.188 128 A HN 0.545 nan 8.150 nan 0.000 0.492 129 V N 2.865 122.680 119.914 -0.165 0.000 2.357 129 V HA 0.353 4.467 4.120 -0.009 0.000 0.284 129 V C 0.235 176.234 176.094 -0.159 0.000 1.018 129 V CA -0.383 61.806 62.300 -0.184 0.000 0.841 129 V CB 1.476 33.061 31.823 -0.397 0.000 0.991 129 V HN 0.897 nan 8.190 nan 0.000 0.437 130 T N 7.158 121.669 114.554 -0.072 0.000 2.749 130 T HA 0.552 4.896 4.350 -0.009 0.000 0.295 130 T C -0.191 174.524 174.700 0.024 0.000 0.936 130 T CA -0.007 62.072 62.100 -0.035 0.000 1.060 130 T CB 0.253 69.122 68.868 0.001 0.000 0.904 130 T HN 0.353 nan 8.240 nan 0.000 0.500 131 L N 4.085 125.317 121.223 0.016 0.000 2.305 131 L HA 0.483 4.817 4.340 -0.009 0.000 0.284 131 L C -0.767 176.294 176.870 0.317 0.000 1.013 131 L CA -1.137 53.764 54.840 0.101 0.000 0.819 131 L CB 0.972 42.892 42.059 -0.231 0.000 1.227 131 L HN 0.601 nan 8.230 nan 0.000 0.417 132 Y N 3.140 123.584 120.300 0.240 0.000 2.360 132 Y HA 0.310 4.854 4.550 -0.010 0.000 0.337 132 Y C -0.228 175.802 175.900 0.217 0.000 1.039 132 Y CA -0.557 57.665 58.100 0.204 0.000 1.109 132 Y CB 1.529 40.051 38.460 0.103 0.000 1.201 132 Y HN 0.517 nan 8.280 nan 0.000 0.458 133 Q N 8.638 128.121 119.800 -0.529 0.000 2.506 133 Q HA 0.303 4.637 4.340 -0.009 0.000 0.242 133 Q C -2.157 173.305 176.000 -0.897 0.000 1.060 133 Q CA -2.163 53.253 55.803 -0.645 0.000 0.826 133 Q CB 1.321 29.688 28.738 -0.618 0.000 1.169 133 Q HN 0.526 nan 8.270 nan 0.000 0.521 134 P HA -0.243 nan 4.420 nan 0.000 0.216 134 P C 1.190 178.311 177.300 -0.299 0.000 1.150 134 P CA 1.541 64.340 63.100 -0.503 0.000 0.843 134 P CB -0.035 31.592 31.700 -0.122 0.000 0.787 135 M N -2.430 117.001 119.600 -0.281 0.000 2.358 135 M HA -0.080 4.394 4.480 -0.009 0.000 0.264 135 M C 0.678 176.864 176.300 -0.190 0.000 1.064 135 M CA 2.044 57.223 55.300 -0.201 0.000 1.093 135 M CB -0.806 31.671 32.600 -0.205 0.000 1.401 135 M HN -0.136 nan 8.290 nan 0.000 0.440 136 N N -0.201 118.352 118.700 -0.244 0.000 2.177 136 N HA 0.039 4.773 4.740 -0.009 0.000 0.218 136 N C -0.625 174.801 175.510 -0.140 0.000 1.182 136 N CA -0.032 52.909 53.050 -0.182 0.000 0.882 136 N CB 0.554 38.919 38.487 -0.204 0.000 1.052 136 N HN 0.255 nan 8.380 nan 0.000 0.519 137 D N 1.878 122.174 120.400 -0.172 0.000 2.686 137 D HA -0.205 4.430 4.640 -0.009 0.000 0.235 137 D C -0.568 175.767 176.300 0.059 0.000 1.160 137 D CA 0.991 54.980 54.000 -0.017 0.000 0.645 137 D CB -0.583 40.261 40.800 0.072 0.000 1.039 137 D HN 0.557 nan 8.370 nan 0.000 0.423 138 R N -1.793 118.672 120.500 -0.058 0.000 2.774 138 R HA 0.794 5.129 4.340 -0.009 0.000 0.272 138 R C -1.095 175.290 176.300 0.141 0.000 1.000 138 R CA -1.032 55.109 56.100 0.068 0.000 0.906 138 R CB 1.447 31.747 30.300 -0.000 0.000 1.227 138 R HN -0.020 nan 8.270 nan 0.000 0.468 139 S N 1.080 116.907 115.700 0.211 0.000 2.566 139 S HA 0.660 5.124 4.470 -0.009 0.000 0.298 139 S C -0.161 174.539 174.600 0.167 0.000 1.083 139 S CA -0.874 57.471 58.200 0.243 0.000 0.978 139 S CB 1.352 64.695 63.200 0.239 0.000 1.073 139 S HN 0.600 nan 8.310 nan 0.000 0.491 140 I N -1.412 119.229 120.570 0.119 0.000 3.067 140 I HA 0.874 5.038 4.170 -0.009 0.000 0.312 140 I C -1.315 174.726 176.117 -0.126 0.000 1.073 140 I CA -1.162 60.123 61.300 -0.024 0.000 1.016 140 I CB 1.695 39.659 38.000 -0.061 0.000 1.227 140 I HN 0.296 nan 8.210 nan 0.000 0.456 141 V N 3.760 123.540 119.914 -0.222 0.000 2.495 141 V HA 0.488 4.603 4.120 -0.009 0.000 0.298 141 V C -0.143 175.719 176.094 -0.387 0.000 1.031 141 V CA -0.429 61.716 62.300 -0.258 0.000 0.871 141 V CB 1.761 33.456 31.823 -0.214 0.000 0.988 141 V HN 0.494 nan 8.190 nan 0.000 0.432 142 I N 4.858 125.156 120.570 -0.453 0.000 2.339 142 I HA 0.530 4.695 4.170 -0.009 0.000 0.290 142 I C 0.131 175.819 176.117 -0.716 0.000 0.994 142 I CA -0.449 60.437 61.300 -0.690 0.000 1.191 142 I CB 1.373 38.861 38.000 -0.853 0.000 1.343 142 I HN 0.507 nan 8.210 nan 0.000 0.458 143 R N 6.097 126.178 120.500 -0.697 0.000 2.294 143 R HA 0.575 4.909 4.340 -0.009 0.000 0.319 143 R C -1.655 174.403 176.300 -0.403 0.000 0.984 143 R CA -0.423 55.420 56.100 -0.427 0.000 0.861 143 R CB 0.934 31.064 30.300 -0.285 0.000 1.104 143 R HN 0.367 nan 8.270 nan 0.000 0.451 144 F N 3.120 123.064 119.950 -0.011 0.000 2.482 144 F HA 0.507 5.028 4.527 -0.010 0.000 0.331 144 F C 0.306 176.148 175.800 0.071 0.000 1.115 144 F CA -0.757 57.289 58.000 0.078 0.000 0.955 144 F CB 1.818 40.814 39.000 -0.006 0.000 1.136 144 F HN 0.246 nan 8.300 nan 0.000 0.452 145 R N 3.154 123.780 120.500 0.210 0.000 2.393 145 R HA 0.604 4.938 4.340 -0.009 0.000 0.315 145 R C -1.700 174.552 176.300 -0.079 0.000 0.952 145 R CA -1.067 54.950 56.100 -0.138 0.000 0.842 145 R CB 2.158 32.032 30.300 -0.710 0.000 1.163 145 R HN 0.455 nan 8.270 nan 0.000 0.450 146 L N 4.627 125.784 121.223 -0.111 0.000 2.319 146 L HA 0.514 4.848 4.340 -0.009 0.000 0.281 146 L C -1.383 175.421 176.870 -0.111 0.000 1.005 146 L CA -0.327 54.525 54.840 0.019 0.000 0.828 146 L CB 0.790 42.898 42.059 0.082 0.000 1.227 146 L HN 0.443 nan 8.230 nan 0.000 0.415 147 F N 2.645 122.644 119.950 0.081 0.000 2.457 147 F HA 0.438 4.959 4.527 -0.010 0.000 0.330 147 F C 1.502 177.333 175.800 0.052 0.000 1.069 147 F CA -0.757 57.278 58.000 0.058 0.000 1.009 147 F CB 0.634 39.668 39.000 0.057 0.000 1.276 147 F HN 0.412 nan 8.300 nan 0.000 0.492 148 N N 0.618 119.460 118.700 0.236 0.000 2.364 148 N HA -0.120 4.614 4.740 -0.009 0.000 0.183 148 N C 0.587 176.224 175.510 0.211 0.000 1.022 148 N CA 1.113 54.271 53.050 0.179 0.000 0.883 148 N CB -0.399 38.170 38.487 0.136 0.000 0.965 148 N HN 0.567 nan 8.380 nan 0.000 0.438 149 D N -1.739 118.779 120.400 0.197 0.000 2.440 149 D HA 0.330 4.965 4.640 -0.009 0.000 0.216 149 D C 0.777 177.126 176.300 0.081 0.000 1.150 149 D CA -0.350 53.715 54.000 0.108 0.000 0.832 149 D CB 0.302 41.117 40.800 0.025 0.000 0.992 149 D HN 0.122 nan 8.370 nan 0.000 0.502 150 G N -0.371 108.539 108.800 0.183 0.000 2.359 150 G HA2 0.346 4.300 3.960 -0.009 0.000 0.293 150 G HA3 0.346 4.300 3.960 -0.009 0.000 0.293 150 G C -2.442 172.640 174.900 0.302 0.000 1.300 150 G CA -0.788 44.419 45.100 0.178 0.000 0.888 150 G HN 0.239 nan 8.290 nan 0.000 0.541 151 L N 0.348 121.737 121.223 0.275 0.000 2.365 151 L HA 0.912 5.246 4.340 -0.009 0.000 0.273 151 L C 0.368 177.408 176.870 0.284 0.000 1.000 151 L CA 0.238 55.283 54.840 0.340 0.000 0.819 151 L CB 1.923 44.216 42.059 0.389 0.000 1.284 151 L HN 1.404 nan 8.230 nan 0.000 0.418 152 G N 3.352 112.323 108.800 0.285 0.000 2.482 152 G HA2 0.676 4.630 3.960 -0.009 0.000 0.317 152 G HA3 0.676 4.630 3.960 -0.009 0.000 0.317 152 G C -1.611 173.525 174.900 0.394 0.000 1.241 152 G CA -0.467 44.750 45.100 0.194 0.000 0.967 152 G HN 0.669 nan 8.290 nan 0.000 0.482 153 F N 0.091 120.210 119.950 0.281 0.000 2.613 153 F HA 0.896 5.418 4.527 -0.009 0.000 0.310 153 F C -0.431 175.162 175.800 -0.344 0.000 1.085 153 F CA -1.634 56.302 58.000 -0.106 0.000 0.945 153 F CB 1.838 40.521 39.000 -0.529 0.000 1.298 153 F HN 0.766 nan 8.300 nan 0.000 0.455 154 R N 0.885 121.020 120.500 -0.608 0.000 2.774 154 R HA 0.619 4.953 4.340 -0.009 0.000 0.272 154 R C -2.282 173.563 176.300 -0.757 0.000 1.000 154 R CA -1.022 54.609 56.100 -0.781 0.000 0.906 154 R CB 1.664 31.162 30.300 -1.337 0.000 1.227 154 R HN 0.774 nan 8.270 nan 0.000 0.468 155 Y N 0.404 120.396 120.300 -0.514 0.000 2.334 155 Y HA 0.366 4.910 4.550 -0.009 0.000 0.328 155 Y C -0.101 175.282 175.900 -0.861 0.000 1.130 155 Y CA -0.579 57.135 58.100 -0.643 0.000 1.163 155 Y CB 1.730 39.856 38.460 -0.556 0.000 1.207 155 Y HN 0.454 nan 8.280 nan 0.000 0.471 156 E N 2.682 122.446 120.200 -0.725 0.000 2.222 156 E HA 0.438 4.782 4.350 -0.009 0.000 0.267 156 E C -1.745 174.460 176.600 -0.658 0.000 0.884 156 E CA -0.832 55.187 56.400 -0.635 0.000 0.764 156 E CB 1.715 31.197 29.700 -0.363 0.000 1.169 156 E HN 0.392 nan 8.360 nan 0.000 0.413 157 F N 2.528 122.493 119.950 0.026 0.000 2.359 157 F HA 0.321 4.842 4.527 -0.009 0.000 0.370 157 F C -2.265 173.565 175.800 0.050 0.000 1.077 157 F CA -2.647 55.391 58.000 0.063 0.000 1.136 157 F CB 0.807 39.924 39.000 0.195 0.000 1.387 157 F HN 0.166 nan 8.300 nan 0.000 0.468 158 P HA -0.012 nan 4.420 nan 0.000 0.269 158 P C -0.373 176.992 177.300 0.108 0.000 1.215 158 P CA -0.346 62.809 63.100 0.092 0.000 0.780 158 P CB 0.671 32.403 31.700 0.053 0.000 0.898 159 Q N 2.147 121.991 119.800 0.074 0.000 2.337 159 Q HA 0.109 4.444 4.340 -0.009 0.000 0.270 159 Q C -0.332 175.702 176.000 0.057 0.000 1.002 159 Q CA 0.268 56.107 55.803 0.059 0.000 0.888 159 Q CB 0.229 28.988 28.738 0.035 0.000 1.222 159 Q HN 0.442 nan 8.270 nan 0.000 0.400 160 Q N 0.452 120.287 119.800 0.059 0.000 2.756 160 Q HA 0.144 4.478 4.340 -0.009 0.000 0.295 160 Q C -0.401 175.632 176.000 0.055 0.000 0.903 160 Q CA -0.826 55.011 55.803 0.057 0.000 0.768 160 Q CB 0.777 29.558 28.738 0.071 0.000 1.472 160 Q HN 0.324 nan 8.270 nan 0.000 0.416 161 K N 0.564 120.995 120.400 0.052 0.000 2.103 161 K HA -0.103 4.212 4.320 -0.009 0.000 0.207 161 K C 1.539 178.168 176.600 0.049 0.000 1.048 161 K CA 2.543 58.859 56.287 0.048 0.000 0.930 161 K CB -0.838 31.688 32.500 0.044 0.000 0.716 161 K HN 0.697 nan 8.250 nan 0.000 0.444 162 S N -0.982 114.747 115.700 0.048 0.000 2.572 162 S HA 0.331 4.796 4.470 -0.009 0.000 0.228 162 S C -0.025 174.589 174.600 0.023 0.000 0.963 162 S CA -0.472 57.748 58.200 0.033 0.000 0.939 162 S CB 0.166 63.381 63.200 0.025 0.000 0.804 162 S HN 0.270 nan 8.310 nan 0.000 0.480 163 L N 1.289 122.537 121.223 0.043 0.000 2.620 163 L HA 0.561 4.895 4.340 -0.009 0.000 0.261 163 L C -0.788 176.140 176.870 0.097 0.000 0.978 163 L CA -0.003 54.863 54.840 0.044 0.000 0.897 163 L CB 1.012 43.071 42.059 -0.001 0.000 1.207 163 L HN 0.068 nan 8.230 nan 0.000 0.425 164 N N 2.026 120.801 118.700 0.124 0.000 3.420 164 N HA 0.298 5.033 4.740 -0.009 0.000 0.211 164 N C -1.058 174.430 175.510 -0.036 0.000 1.201 164 N CA -0.218 52.857 53.050 0.042 0.000 1.134 164 N CB 0.180 38.700 38.487 0.056 0.000 1.366 164 N HN 0.304 nan 8.380 nan 0.000 0.606 165 Y N 1.067 121.435 120.300 0.113 0.000 2.316 165 Y HA 0.427 4.971 4.550 -0.009 0.000 0.331 165 Y C -0.707 175.265 175.900 0.121 0.000 1.083 165 Y CA -0.545 57.586 58.100 0.051 0.000 1.206 165 Y CB 0.397 38.876 38.460 0.031 0.000 1.195 165 Y HN 0.142 nan 8.280 nan 0.000 0.497 166 F N -0.091 119.861 119.950 0.003 0.000 2.693 166 F HA 0.796 5.317 4.527 -0.009 0.000 0.309 166 F C -2.160 173.509 175.800 -0.218 0.000 1.129 166 F CA -1.489 56.447 58.000 -0.108 0.000 0.948 166 F CB 0.694 39.602 39.000 -0.154 0.000 1.315 166 F HN 0.058 nan 8.300 nan 0.000 0.447 167 V N 3.327 123.165 119.914 -0.126 0.000 2.448 167 V HA 0.414 4.529 4.120 -0.009 0.000 0.295 167 V C 0.014 176.013 176.094 -0.159 0.000 1.025 167 V CA -0.785 61.277 62.300 -0.396 0.000 0.859 167 V CB 1.740 33.195 31.823 -0.613 0.000 0.988 167 V HN 0.712 nan 8.190 nan 0.000 0.431 168 I N 4.548 125.000 120.570 -0.196 0.000 2.452 168 I HA 0.176 4.340 4.170 -0.009 0.000 0.287 168 I C 1.352 177.376 176.117 -0.154 0.000 1.079 168 I CA 0.162 61.394 61.300 -0.113 0.000 1.387 168 I CB 0.816 38.731 38.000 -0.141 0.000 1.404 168 I HN 0.720 nan 8.210 nan 0.000 0.522 169 K N 4.941 125.277 120.400 -0.107 0.000 2.021 169 K HA 0.076 4.391 4.320 -0.009 0.000 0.205 169 K C 0.182 176.672 176.600 -0.184 0.000 1.047 169 K CA 1.098 57.313 56.287 -0.120 0.000 0.943 169 K CB 0.479 32.941 32.500 -0.062 0.000 0.725 169 K HN 0.510 nan 8.250 nan 0.000 0.439 170 E N 0.418 120.499 120.200 -0.200 0.000 2.366 170 E HA 0.114 4.459 4.350 -0.009 0.000 0.278 170 E C -1.724 174.641 176.600 -0.390 0.000 0.923 170 E CA -0.506 55.670 56.400 -0.374 0.000 0.761 170 E CB 1.940 31.296 29.700 -0.573 0.000 1.231 170 E HN 0.276 nan 8.360 nan 0.000 0.443 171 E N 1.676 121.672 120.200 -0.339 0.000 2.231 171 E HA 0.228 4.572 4.350 -0.009 0.000 0.277 171 E C -0.630 175.775 176.600 -0.324 0.000 0.999 171 E CA -0.339 55.949 56.400 -0.185 0.000 0.827 171 E CB 0.635 30.377 29.700 0.071 0.000 1.101 171 E HN 0.392 nan 8.360 nan 0.000 0.393 172 H N 2.517 121.666 119.070 0.131 0.000 2.429 172 H HA 0.226 4.776 4.556 -0.009 0.000 0.237 172 H C -0.867 174.597 175.328 0.227 0.000 1.378 172 H CA -0.386 55.752 56.048 0.151 0.000 1.170 172 H CB 0.533 30.339 29.762 0.074 0.000 1.671 172 H HN 0.202 nan 8.280 nan 0.000 0.541 173 S N 1.767 117.685 115.700 0.363 0.000 2.474 173 S HA 0.173 4.637 4.470 -0.009 0.000 0.276 173 S C 0.632 175.308 174.600 0.127 0.000 1.227 173 S CA -0.373 58.018 58.200 0.319 0.000 1.050 173 S CB 1.370 64.858 63.200 0.479 0.000 0.939 173 S HN 0.452 nan 8.310 nan 0.000 0.490 174 Q N 1.655 121.466 119.800 0.018 0.000 2.222 174 Q HA 0.480 4.815 4.340 -0.009 0.000 0.252 174 Q C -1.280 174.559 176.000 -0.270 0.000 0.926 174 Q CA -0.282 55.534 55.803 0.021 0.000 0.899 174 Q CB 1.161 29.963 28.738 0.107 0.000 1.250 174 Q HN 0.623 nan 8.270 nan 0.000 0.441 175 F N 0.146 120.336 119.950 0.399 0.000 2.676 175 F HA 0.326 4.847 4.527 -0.009 0.000 0.371 175 F C 0.563 176.528 175.800 0.275 0.000 1.141 175 F CA -0.860 57.370 58.000 0.382 0.000 1.133 175 F CB 1.273 40.537 39.000 0.440 0.000 1.376 175 F HN 0.546 nan 8.300 nan 0.000 0.491 176 G N 4.377 113.319 108.800 0.237 0.000 2.360 176 G HA2 0.410 4.364 3.960 -0.009 0.000 0.279 176 G HA3 0.410 4.364 3.960 -0.009 0.000 0.279 176 G C 0.088 175.082 174.900 0.157 0.000 1.189 176 G CA -0.566 44.618 45.100 0.139 0.000 0.941 176 G HN 0.281 nan 8.290 nan 0.000 0.445 177 M N 1.999 121.678 119.600 0.132 0.000 2.247 177 M HA 0.149 4.624 4.480 -0.009 0.000 0.326 177 M C 0.960 177.270 176.300 0.017 0.000 1.134 177 M CA -0.581 54.788 55.300 0.114 0.000 1.136 177 M CB 1.032 33.618 32.600 -0.024 0.000 1.454 177 M HN 0.548 nan 8.290 nan 0.000 0.467 178 N N -0.096 118.649 118.700 0.075 0.000 2.280 178 N HA 0.248 4.983 4.740 -0.009 0.000 0.192 178 N C -0.151 175.347 175.510 -0.019 0.000 1.109 178 N CA 0.117 53.199 53.050 0.053 0.000 0.855 178 N CB 0.558 39.122 38.487 0.128 0.000 0.974 178 N HN 0.837 nan 8.380 nan 0.000 0.482 179 G N -1.247 107.400 108.800 -0.255 0.000 2.495 179 G HA2 0.082 4.036 3.960 -0.009 0.000 0.294 179 G HA3 0.082 4.036 3.960 -0.009 0.000 0.294 179 G C -1.826 172.786 174.900 -0.478 0.000 1.397 179 G CA -0.733 44.214 45.100 -0.256 0.000 0.790 179 G HN 0.029 nan 8.290 nan 0.000 0.486 180 D N 0.633 120.900 120.400 -0.221 0.000 2.619 180 D HA 0.244 4.878 4.640 -0.009 0.000 0.224 180 D C 0.487 176.754 176.300 -0.055 0.000 1.133 180 D CA -0.239 53.664 54.000 -0.162 0.000 1.017 180 D CB -0.611 40.137 40.800 -0.086 0.000 1.077 180 D HN 0.262 nan 8.370 nan 0.000 0.503 181 H N 1.158 120.232 119.070 0.006 0.000 2.730 181 H HA 0.171 4.722 4.556 -0.009 0.000 0.376 181 H C 0.793 176.113 175.328 -0.012 0.000 1.299 181 H CA -0.101 55.948 56.048 0.003 0.000 1.447 181 H CB 0.557 30.342 29.762 0.038 0.000 1.493 181 H HN 0.271 nan 8.280 nan 0.000 0.619 182 I N 0.748 121.374 120.570 0.093 0.000 2.474 182 I HA 0.332 4.496 4.170 -0.009 0.000 0.287 182 I C 0.539 176.619 176.117 -0.061 0.000 1.048 182 I CA -0.216 61.055 61.300 -0.050 0.000 1.383 182 I CB 0.844 38.751 38.000 -0.155 0.000 1.412 182 I HN 0.510 nan 8.210 nan 0.000 0.531 183 A N 6.475 129.238 122.820 -0.095 0.000 2.413 183 A HA 0.823 5.138 4.320 -0.009 0.000 0.307 183 A C -1.232 176.274 177.584 -0.131 0.000 1.087 183 A CA -0.433 51.636 52.037 0.053 0.000 0.750 183 A CB 0.937 20.095 19.000 0.263 0.000 1.296 183 A HN 0.531 nan 8.150 nan 0.000 0.423 184 F N 2.920 122.995 119.950 0.209 0.000 2.382 184 F HA 0.568 5.090 4.527 -0.009 0.000 0.361 184 F C -0.092 175.928 175.800 0.366 0.000 1.109 184 F CA -0.328 57.742 58.000 0.117 0.000 1.031 184 F CB 1.082 40.009 39.000 -0.122 0.000 1.234 184 F HN 0.724 nan 8.300 nan 0.000 0.445 185 W N 4.910 126.447 121.300 0.393 0.000 3.107 185 W HA 0.824 5.478 4.660 -0.009 0.000 0.331 185 W C -1.853 174.686 176.519 0.033 0.000 1.204 185 W CA -1.727 55.770 57.345 0.253 0.000 1.184 185 W CB 0.956 30.479 29.460 0.105 0.000 1.421 185 W HN 0.405 nan 8.180 nan 0.000 0.544 186 I N -0.498 120.141 120.570 0.115 0.000 2.740 186 I HA 0.604 4.769 4.170 -0.009 0.000 0.303 186 I C -2.572 173.678 176.117 0.222 0.000 1.044 186 I CA -3.159 58.100 61.300 -0.068 0.000 1.064 186 I CB 1.790 39.645 38.000 -0.241 0.000 1.249 186 I HN -0.082 nan 8.210 nan 0.000 0.433 187 P HA 0.043 nan 4.420 nan 0.000 0.262 187 P C 0.227 177.479 177.300 -0.080 0.000 1.182 187 P CA 0.230 63.266 63.100 -0.107 0.000 0.761 187 P CB 0.242 31.632 31.700 -0.517 0.000 0.795 188 G N 3.017 111.681 108.800 -0.226 0.000 2.305 188 G HA2 0.184 4.138 3.960 -0.009 0.000 0.243 188 G HA3 0.184 4.138 3.960 -0.009 0.000 0.243 188 G C -0.455 174.260 174.900 -0.308 0.000 1.288 188 G CA 0.180 45.139 45.100 -0.234 0.000 0.901 188 G HN 0.512 nan 8.290 nan 0.000 0.516 189 D N 1.379 121.754 120.400 -0.042 0.000 2.803 189 D HA 0.119 4.753 4.640 -0.009 0.000 0.218 189 D C -0.300 176.117 176.300 0.195 0.000 1.245 189 D CA -0.587 53.419 54.000 0.009 0.000 0.821 189 D CB 1.268 42.231 40.800 0.273 0.000 1.626 189 D HN 0.221 nan 8.370 nan 0.000 0.487 190 Y N 0.791 121.166 120.300 0.126 0.000 2.523 190 Y HA 0.167 4.712 4.550 -0.010 0.000 0.279 190 Y C 1.544 177.366 175.900 -0.130 0.000 1.139 190 Y CA 0.236 58.413 58.100 0.128 0.000 1.296 190 Y CB 0.399 38.696 38.460 -0.272 0.000 1.045 190 Y HN 0.347 nan 8.280 nan 0.000 0.538 191 D N -2.212 118.209 120.400 0.035 0.000 2.415 191 D HA 0.078 4.713 4.640 -0.009 0.000 0.269 191 D C 0.319 176.464 176.300 -0.258 0.000 1.099 191 D CA 0.604 54.516 54.000 -0.147 0.000 0.865 191 D CB 1.151 42.052 40.800 0.169 0.000 1.359 191 D HN 0.080 nan 8.370 nan 0.000 0.506 192 T N -0.262 114.340 114.554 0.080 0.000 2.900 192 T HA 0.351 4.696 4.350 -0.009 0.000 0.303 192 T C -0.970 173.864 174.700 0.224 0.000 1.142 192 T CA -0.329 61.824 62.100 0.088 0.000 1.007 192 T CB 1.792 70.564 68.868 -0.159 0.000 1.156 192 T HN -0.307 nan 8.240 nan 0.000 0.490 193 Q N 1.179 121.064 119.800 0.141 0.000 2.135 193 Q HA 0.320 4.655 4.340 -0.009 0.000 0.222 193 Q C 0.116 176.066 176.000 -0.083 0.000 0.808 193 Q CA -0.091 55.764 55.803 0.086 0.000 1.049 193 Q CB 0.767 29.575 28.738 0.115 0.000 1.168 193 Q HN 0.645 nan 8.270 nan 0.000 0.483 194 E N 0.640 120.662 120.200 -0.297 0.000 2.422 194 E HA 0.072 4.417 4.350 -0.009 0.000 0.267 194 E C -0.928 175.352 176.600 -0.534 0.000 1.466 194 E CA -0.135 56.056 56.400 -0.347 0.000 1.767 194 E CB 0.117 29.657 29.700 -0.267 0.000 1.471 194 E HN 0.250 nan 8.360 nan 0.000 0.446 195 Y N 0.362 120.550 120.300 -0.187 0.000 2.387 195 Y HA 0.154 4.699 4.550 -0.009 0.000 0.330 195 Y C 0.913 176.667 175.900 -0.244 0.000 1.133 195 Y CA -1.346 56.624 58.100 -0.217 0.000 1.152 195 Y CB 0.770 39.119 38.460 -0.184 0.000 1.215 195 Y HN -0.005 nan 8.280 nan 0.000 0.466 196 D N 0.952 121.321 120.400 -0.053 0.000 2.423 196 D HA -0.017 4.617 4.640 -0.009 0.000 0.238 196 D C -0.616 175.642 176.300 -0.070 0.000 1.142 196 D CA 0.452 54.407 54.000 -0.075 0.000 0.884 196 D CB 0.480 41.224 40.800 -0.094 0.000 1.199 196 D HN 0.403 nan 8.370 nan 0.000 0.438 197 Y N 0.310 120.674 120.300 0.107 0.000 2.326 197 Y HA 0.130 4.674 4.550 -0.009 0.000 0.333 197 Y C 1.206 177.024 175.900 -0.136 0.000 1.240 197 Y CA 0.278 58.379 58.100 0.001 0.000 1.365 197 Y CB 0.883 39.418 38.460 0.125 0.000 1.289 197 Y HN 0.055 nan 8.280 nan 0.000 0.548 198 T N 4.011 118.313 114.554 -0.420 0.000 2.863 198 T HA 0.565 4.909 4.350 -0.009 0.000 0.285 198 T C -0.616 173.792 174.700 -0.487 0.000 1.009 198 T CA -0.668 61.094 62.100 -0.562 0.000 0.989 198 T CB 0.719 68.861 68.868 -1.210 0.000 1.004 198 T HN 0.322 nan 8.240 nan 0.000 0.455 199 I N 3.370 123.795 120.570 -0.243 0.000 2.355 199 I HA 0.567 4.732 4.170 -0.009 0.000 0.288 199 I C 0.223 176.263 176.117 -0.129 0.000 0.999 199 I CA -0.367 60.742 61.300 -0.319 0.000 1.163 199 I CB 1.176 38.946 38.000 -0.383 0.000 1.316 199 I HN 0.727 nan 8.210 nan 0.000 0.454 200 S N 5.997 121.689 115.700 -0.013 0.000 2.615 200 S HA 0.571 5.036 4.470 -0.009 0.000 0.269 200 S C -0.743 173.895 174.600 0.064 0.000 1.161 200 S CA -1.202 57.057 58.200 0.099 0.000 0.817 200 S CB 1.994 65.370 63.200 0.294 0.000 1.131 200 S HN 0.400 nan 8.310 nan 0.000 0.467 201 R N 0.940 121.461 120.500 0.036 0.000 2.694 201 R HA 0.293 4.627 4.340 -0.009 0.000 0.268 201 R C 1.442 177.744 176.300 0.003 0.000 1.061 201 R CA -0.278 55.830 56.100 0.013 0.000 1.133 201 R CB -0.428 29.871 30.300 -0.003 0.000 1.020 201 R HN 0.795 nan 8.270 nan 0.000 0.475 202 L N 1.033 122.245 121.223 -0.020 0.000 2.081 202 L HA -0.268 4.066 4.340 -0.009 0.000 0.212 202 L C 2.230 179.020 176.870 -0.133 0.000 1.080 202 L CA 2.068 56.856 54.840 -0.087 0.000 0.754 202 L CB -0.690 41.301 42.059 -0.113 0.000 0.893 202 L HN 0.674 nan 8.230 nan 0.000 0.433 203 S N -0.815 114.826 115.700 -0.097 0.000 2.474 203 S HA -0.150 4.314 4.470 -0.009 0.000 0.235 203 S C 1.515 176.072 174.600 -0.072 0.000 0.997 203 S CA 0.940 59.086 58.200 -0.091 0.000 0.949 203 S CB -0.269 62.891 63.200 -0.068 0.000 0.766 203 S HN 0.543 nan 8.310 nan 0.000 0.517 204 E N 0.419 120.591 120.200 -0.046 0.000 2.472 204 E HA 0.285 4.629 4.350 -0.009 0.000 0.196 204 E C 1.475 178.073 176.600 -0.004 0.000 1.033 204 E CA -0.009 56.390 56.400 -0.003 0.000 0.886 204 E CB -0.106 29.623 29.700 0.048 0.000 0.944 204 E HN 0.542 nan 8.360 nan 0.000 0.492 205 I N 1.203 121.697 120.570 -0.126 0.000 2.127 205 I HA -0.318 3.847 4.170 -0.009 0.000 0.241 205 I C 2.680 178.656 176.117 -0.235 0.000 1.075 205 I CA 1.217 62.316 61.300 -0.335 0.000 1.334 205 I CB -0.224 37.342 38.000 -0.722 0.000 1.040 205 I HN 0.067 nan 8.210 nan 0.000 0.405 206 R N 1.081 121.463 120.500 -0.197 0.000 2.113 206 R HA -0.201 4.134 4.340 -0.009 0.000 0.244 206 R C 2.237 178.494 176.300 -0.071 0.000 1.142 206 R CA 2.036 58.050 56.100 -0.143 0.000 0.953 206 R CB -0.647 29.583 30.300 -0.117 0.000 0.860 206 R HN 0.453 nan 8.270 nan 0.000 0.438 207 G N 0.028 108.807 108.800 -0.035 0.000 2.484 207 G HA2 -0.121 3.833 3.960 -0.009 0.000 0.218 207 G HA3 -0.121 3.833 3.960 -0.009 0.000 0.218 207 G C 1.275 176.197 174.900 0.037 0.000 1.130 207 G CA 0.283 45.382 45.100 -0.001 0.000 0.784 207 G HN 0.279 nan 8.290 nan 0.000 0.543 208 L N -0.479 120.800 121.223 0.093 0.000 2.585 208 L HA 0.279 4.613 4.340 -0.009 0.000 0.226 208 L C 2.457 179.449 176.870 0.204 0.000 1.113 208 L CA -0.152 54.791 54.840 0.171 0.000 0.876 208 L CB -0.019 42.226 42.059 0.309 0.000 1.072 208 L HN 0.150 nan 8.230 nan 0.000 0.468 209 M N 0.867 120.550 119.600 0.139 0.000 2.080 209 M HA -0.245 4.229 4.480 -0.009 0.000 0.260 209 M C 2.193 178.501 176.300 0.012 0.000 1.068 209 M CA 1.949 57.304 55.300 0.091 0.000 1.109 209 M CB -0.208 32.345 32.600 -0.078 0.000 1.342 209 M HN 0.006 nan 8.290 nan 0.000 0.405 210 K N -0.143 120.253 120.400 -0.007 0.000 2.009 210 K HA -0.222 4.092 4.320 -0.009 0.000 0.210 210 K C 2.077 178.667 176.600 -0.018 0.000 1.049 210 K CA 2.172 58.445 56.287 -0.023 0.000 0.929 210 K CB -0.430 32.061 32.500 -0.014 0.000 0.714 210 K HN 0.554 nan 8.250 nan 0.000 0.440 211 E N -0.789 119.410 120.200 -0.002 0.000 2.153 211 E HA -0.168 4.177 4.350 -0.009 0.000 0.194 211 E C 1.690 178.268 176.600 -0.038 0.000 0.988 211 E CA 0.895 57.291 56.400 -0.007 0.000 0.811 211 E CB -0.102 29.601 29.700 0.005 0.000 0.746 211 E HN 0.474 nan 8.360 nan 0.000 0.466 212 A N 0.703 123.489 122.820 -0.057 0.000 2.015 212 A HA -0.046 4.268 4.320 -0.009 0.000 0.219 212 A C 1.293 178.726 177.584 -0.252 0.000 1.163 212 A CA 0.484 52.424 52.037 -0.161 0.000 0.646 212 A CB -0.204 18.707 19.000 -0.148 0.000 0.806 212 A HN 0.182 nan 8.150 nan 0.000 0.448 213 I N 2.529 122.972 120.570 -0.211 0.000 2.278 213 I HA 0.098 4.262 4.170 -0.009 0.000 0.296 213 I C 0.457 176.582 176.117 0.013 0.000 1.121 213 I CA -0.270 60.891 61.300 -0.232 0.000 1.267 213 I CB 0.390 38.282 38.000 -0.180 0.000 1.447 213 I HN 0.243 nan 8.210 nan 0.000 0.509 214 T N 3.589 118.242 114.554 0.164 0.000 2.902 214 T HA 0.459 4.804 4.350 -0.009 0.000 0.280 214 T C -2.464 172.371 174.700 0.226 0.000 0.992 214 T CA -2.227 59.981 62.100 0.179 0.000 1.015 214 T CB 1.044 70.014 68.868 0.170 0.000 1.044 214 T HN 0.118 nan 8.240 nan 0.000 0.520 215 P HA 0.201 nan 4.420 nan 0.000 0.264 215 P C -0.432 176.953 177.300 0.141 0.000 1.193 215 P CA -0.046 63.132 63.100 0.130 0.000 0.763 215 P CB 0.290 32.049 31.700 0.098 0.000 0.810 216 N N 0.798 119.568 118.700 0.116 0.000 2.357 216 N HA 0.120 4.855 4.740 -0.009 0.000 0.284 216 N C 0.824 176.383 175.510 0.081 0.000 1.236 216 N CA -0.420 52.691 53.050 0.102 0.000 0.774 216 N CB 1.687 40.190 38.487 0.027 0.000 1.534 216 N HN 0.208 nan 8.380 nan 0.000 0.478 217 S N -0.066 115.686 115.700 0.086 0.000 2.481 217 S HA 0.004 4.469 4.470 -0.009 0.000 0.231 217 S C 0.641 175.234 174.600 -0.011 0.000 0.996 217 S CA 0.390 58.590 58.200 0.000 0.000 0.942 217 S CB -0.059 63.088 63.200 -0.089 0.000 0.768 217 S HN 0.451 nan 8.310 nan 0.000 0.520 218 S N 1.169 116.892 115.700 0.037 0.000 2.689 218 S HA 0.484 4.948 4.470 -0.009 0.000 0.274 218 S C -1.552 173.087 174.600 0.065 0.000 1.176 218 S CA -0.731 57.513 58.200 0.074 0.000 1.014 218 S CB 1.033 64.326 63.200 0.156 0.000 1.071 218 S HN 0.637 nan 8.310 nan 0.000 0.478 219 Q N 1.924 121.784 119.800 0.099 0.000 2.352 219 Q HA 0.584 4.919 4.340 -0.009 0.000 0.270 219 Q C -1.705 174.363 176.000 0.114 0.000 1.006 219 Q CA -1.049 54.819 55.803 0.108 0.000 0.880 219 Q CB 1.618 30.434 28.738 0.130 0.000 1.392 219 Q HN 0.386 nan 8.270 nan 0.000 0.401 220 T N 2.626 117.227 114.554 0.077 0.000 3.135 220 T HA 0.390 4.734 4.350 -0.009 0.000 0.357 220 T C -2.755 171.810 174.700 -0.224 0.000 1.112 220 T CA -1.095 60.996 62.100 -0.016 0.000 1.290 220 T CB 0.944 69.833 68.868 0.035 0.000 1.018 220 T HN 0.391 nan 8.240 nan 0.000 0.527 221 P HA 0.225 nan 4.420 nan 0.000 0.269 221 P C 0.199 177.267 177.300 -0.388 0.000 1.209 221 P CA -0.472 62.432 63.100 -0.327 0.000 0.776 221 P CB 0.349 31.901 31.700 -0.248 0.000 0.876 222 F N -0.990 118.628 119.950 -0.552 0.000 2.746 222 F HA 0.504 5.026 4.527 -0.010 0.000 0.313 222 F C 0.321 175.856 175.800 -0.442 0.000 1.095 222 F CA -0.354 57.340 58.000 -0.510 0.000 1.224 222 F CB 0.268 38.858 39.000 -0.684 0.000 1.060 222 F HN 0.236 nan 8.300 nan 0.000 0.584 223 S N 0.060 115.268 115.700 -0.819 0.000 2.537 223 S HA 0.192 4.656 4.470 -0.009 0.000 0.271 223 S C -0.031 174.281 174.600 -0.481 0.000 1.148 223 S CA -0.502 57.362 58.200 -0.560 0.000 0.868 223 S CB 1.731 64.554 63.200 -0.629 0.000 1.115 223 S HN 0.293 nan 8.310 nan 0.000 0.461 224 Q N 1.215 120.843 119.800 -0.286 0.000 2.437 224 Q HA -0.035 4.300 4.340 -0.009 0.000 0.210 224 Q C 0.791 176.624 176.000 -0.279 0.000 0.972 224 Q CA 1.596 57.257 55.803 -0.238 0.000 0.903 224 Q CB -0.016 28.633 28.738 -0.148 0.000 0.967 224 Q HN 0.813 nan 8.270 nan 0.000 0.486 225 T N -4.130 110.240 114.554 -0.307 0.000 3.339 225 T HA 0.378 4.722 4.350 -0.009 0.000 0.292 225 T C 0.157 174.677 174.700 -0.300 0.000 1.012 225 T CA -0.228 61.689 62.100 -0.304 0.000 0.937 225 T CB 0.768 69.510 68.868 -0.211 0.000 1.164 225 T HN 0.114 nan 8.240 nan 0.000 0.509 226 G N 1.527 110.027 108.800 -0.499 0.000 2.338 226 G HA2 0.593 4.547 3.960 -0.009 0.000 0.298 226 G HA3 0.593 4.547 3.960 -0.009 0.000 0.298 226 G C -0.273 174.377 174.900 -0.417 0.000 1.140 226 G CA -0.487 44.240 45.100 -0.622 0.000 0.860 226 G HN 0.847 nan 8.290 nan 0.000 0.470 227 V N 0.204 120.082 119.914 -0.060 0.000 3.074 227 V HA 0.667 4.781 4.120 -0.009 0.000 0.314 227 V C -0.273 175.971 176.094 0.251 0.000 1.117 227 V CA -1.228 61.114 62.300 0.070 0.000 1.014 227 V CB 1.648 33.523 31.823 0.085 0.000 1.057 227 V HN 0.737 nan 8.190 nan 0.000 0.438 228 Q N 0.967 120.932 119.800 0.276 0.000 2.199 228 Q HA 0.589 4.924 4.340 -0.009 0.000 0.232 228 Q C -0.052 176.074 176.000 0.210 0.000 0.969 228 Q CA -0.255 55.756 55.803 0.346 0.000 0.925 228 Q CB 1.602 30.541 28.738 0.336 0.000 1.198 228 Q HN 1.032 nan 8.270 nan 0.000 0.494 229 T N -2.872 111.788 114.554 0.176 0.000 2.918 229 T HA 0.695 5.039 4.350 -0.009 0.000 0.286 229 T C -0.456 174.260 174.700 0.026 0.000 1.026 229 T CA -0.913 61.247 62.100 0.099 0.000 1.031 229 T CB 1.443 70.418 68.868 0.177 0.000 1.046 229 T HN 0.622 nan 8.240 nan 0.000 0.479 230 A N 2.289 124.934 122.820 -0.291 0.000 2.450 230 A HA 0.564 4.878 4.320 -0.009 0.000 0.255 230 A C -0.126 177.401 177.584 -0.094 0.000 1.096 230 A CA -0.615 51.193 52.037 -0.382 0.000 0.778 230 A CB -0.277 18.271 19.000 -0.754 0.000 1.031 230 A HN 0.937 nan 8.150 nan 0.000 0.494 231 L N 3.088 124.268 121.223 -0.072 0.000 2.289 231 L HA 0.748 5.082 4.340 -0.009 0.000 0.285 231 L C -0.300 176.563 176.870 -0.012 0.000 1.049 231 L CA -0.343 54.488 54.840 -0.016 0.000 0.804 231 L CB 1.391 43.353 42.059 -0.161 0.000 1.195 231 L HN 0.781 nan 8.230 nan 0.000 0.428 232 M N 5.827 125.480 119.600 0.088 0.000 2.436 232 M HA 0.673 5.147 4.480 -0.009 0.000 0.331 232 M C -1.342 175.108 176.300 0.250 0.000 1.135 232 M CA 0.017 55.360 55.300 0.073 0.000 0.987 232 M CB 1.569 34.120 32.600 -0.082 0.000 1.687 232 M HN 0.656 nan 8.290 nan 0.000 0.445 233 M N 3.244 122.940 119.600 0.160 0.000 2.550 233 M HA 0.479 4.953 4.480 -0.009 0.000 0.292 233 M C -1.271 175.067 176.300 0.062 0.000 1.221 233 M CA -0.740 54.669 55.300 0.182 0.000 0.873 233 M CB 2.744 35.422 32.600 0.130 0.000 1.727 233 M HN 0.601 nan 8.290 nan 0.000 0.459 234 K N 1.729 122.144 120.400 0.025 0.000 2.376 234 K HA 0.545 4.859 4.320 -0.009 0.000 0.257 234 K C -0.856 175.578 176.600 -0.277 0.000 0.939 234 K CA -0.349 55.792 56.287 -0.243 0.000 0.809 234 K CB 1.701 34.130 32.500 -0.117 0.000 1.121 234 K HN 0.811 nan 8.250 nan 0.000 0.425 235 T N 0.095 114.390 114.554 -0.430 0.000 2.934 235 T HA 0.196 4.541 4.350 -0.009 0.000 0.283 235 T C 0.618 175.225 174.700 -0.155 0.000 1.005 235 T CA -0.547 61.355 62.100 -0.329 0.000 1.041 235 T CB 1.188 69.781 68.868 -0.458 0.000 1.042 235 T HN 0.457 nan 8.240 nan 0.000 0.505 236 D N 0.638 121.026 120.400 -0.020 0.000 2.264 236 D HA -0.031 4.603 4.640 -0.009 0.000 0.208 236 D C 1.194 177.481 176.300 -0.022 0.000 0.966 236 D CA 1.013 55.007 54.000 -0.010 0.000 0.864 236 D CB -0.064 40.754 40.800 0.030 0.000 0.933 236 D HN 0.829 nan 8.370 nan 0.000 0.499 237 D N -1.189 119.197 120.400 -0.023 0.000 2.460 237 D HA 0.209 4.843 4.640 -0.009 0.000 0.229 237 D C 1.180 177.461 176.300 -0.031 0.000 1.170 237 D CA 0.025 54.019 54.000 -0.010 0.000 0.827 237 D CB -0.202 40.611 40.800 0.021 0.000 0.973 237 D HN 0.129 nan 8.370 nan 0.000 0.496 238 G N 0.126 108.868 108.800 -0.096 0.000 2.132 238 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.234 238 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.234 238 G C -0.125 174.680 174.900 -0.159 0.000 0.989 238 G CA 0.170 45.205 45.100 -0.108 0.000 0.676 238 G HN 0.408 nan 8.290 nan 0.000 0.522 239 L N -0.899 120.169 121.223 -0.259 0.000 2.334 239 L HA 0.754 5.089 4.340 -0.009 0.000 0.270 239 L C -0.067 176.489 176.870 -0.523 0.000 1.018 239 L CA -1.503 53.188 54.840 -0.248 0.000 0.811 239 L CB 1.322 43.286 42.059 -0.159 0.000 1.271 239 L HN 0.062 nan 8.230 nan 0.000 0.443 240 Y N 1.645 121.836 120.300 -0.183 0.000 2.341 240 Y HA 0.613 5.157 4.550 -0.009 0.000 0.338 240 Y C -0.178 175.610 175.900 -0.187 0.000 0.965 240 Y CA -0.466 57.516 58.100 -0.196 0.000 1.108 240 Y CB 1.721 40.051 38.460 -0.217 0.000 1.180 240 Y HN 0.262 nan 8.280 nan 0.000 0.458 241 I N 3.590 124.134 120.570 -0.043 0.000 2.533 241 I HA 0.312 4.476 4.170 -0.009 0.000 0.290 241 I C -0.932 175.174 176.117 -0.018 0.000 1.056 241 I CA -0.809 60.467 61.300 -0.039 0.000 1.057 241 I CB 1.951 39.931 38.000 -0.034 0.000 1.240 241 I HN 0.596 nan 8.210 nan 0.000 0.423 242 N N 7.401 126.086 118.700 -0.025 0.000 2.314 242 N HA 0.551 5.286 4.740 -0.009 0.000 0.294 242 N C -1.757 173.720 175.510 -0.056 0.000 1.029 242 N CA -0.422 52.603 53.050 -0.042 0.000 0.845 242 N CB 2.026 40.488 38.487 -0.042 0.000 1.321 242 N HN 0.535 nan 8.380 nan 0.000 0.481 243 L N 3.037 124.192 121.223 -0.113 0.000 2.333 243 L HA 0.477 4.811 4.340 -0.009 0.000 0.280 243 L C -0.425 176.390 176.870 -0.093 0.000 1.004 243 L CA -0.635 54.081 54.840 -0.207 0.000 0.820 243 L CB 1.516 43.307 42.059 -0.446 0.000 1.247 243 L HN 0.637 nan 8.230 nan 0.000 0.416 244 H N 1.702 120.655 119.070 -0.195 0.000 2.950 244 H HA 0.504 5.054 4.556 -0.010 0.000 0.272 244 H C -1.602 173.676 175.328 -0.084 0.000 1.495 244 H CA -0.809 55.170 56.048 -0.114 0.000 1.183 244 H CB 1.694 31.408 29.762 -0.080 0.000 1.867 244 H HN 0.654 nan 8.280 nan 0.000 0.597 245 E N 0.605 120.539 120.200 -0.443 0.000 2.392 245 E HA 0.795 5.139 4.350 -0.009 0.000 0.269 245 E C -1.524 174.818 176.600 -0.429 0.000 0.924 245 E CA -1.563 54.648 56.400 -0.315 0.000 0.784 245 E CB 2.928 32.538 29.700 -0.149 0.000 1.292 245 E HN 0.633 nan 8.360 nan 0.000 0.447 246 A N 0.844 123.566 122.820 -0.163 0.000 2.393 246 A HA 0.712 5.026 4.320 -0.009 0.000 0.306 246 A C -0.159 177.446 177.584 0.034 0.000 1.050 246 A CA -0.339 51.638 52.037 -0.100 0.000 0.724 246 A CB 1.305 20.239 19.000 -0.111 0.000 1.248 246 A HN 1.749 nan 8.150 nan 0.000 0.424 247 A N 0.610 123.444 122.820 0.023 0.000 2.734 247 A HA -0.065 4.250 4.320 -0.009 0.000 0.294 247 A C -0.131 177.489 177.584 0.059 0.000 1.455 247 A CA 0.595 52.673 52.037 0.069 0.000 0.730 247 A CB -2.188 16.894 19.000 0.136 0.000 1.077 247 A HN 2.112 nan 8.150 nan 0.000 0.448 248 L N 1.130 122.391 121.223 0.063 0.000 2.404 248 L HA 0.599 4.934 4.340 -0.009 0.000 0.277 248 L C -0.240 176.712 176.870 0.136 0.000 1.184 248 L CA 0.121 55.017 54.840 0.094 0.000 1.013 248 L CB 0.675 42.795 42.059 0.101 0.000 1.318 248 L HN 0.522 nan 8.230 nan 0.000 0.435 249 V N 3.947 123.939 119.914 0.129 0.000 2.638 249 V HA 0.387 4.501 4.120 -0.009 0.000 0.306 249 V C -0.426 175.762 176.094 0.157 0.000 1.052 249 V CA -0.848 61.534 62.300 0.136 0.000 0.885 249 V CB 1.744 33.635 31.823 0.114 0.000 0.999 249 V HN 0.624 nan 8.190 nan 0.000 0.424 250 D N 2.698 123.188 120.400 0.151 0.000 2.689 250 D HA -0.226 4.408 4.640 -0.009 0.000 0.237 250 D C -0.794 175.658 176.300 0.253 0.000 1.148 250 D CA 1.369 55.459 54.000 0.149 0.000 0.656 250 D CB -0.712 40.154 40.800 0.110 0.000 1.050 250 D HN 0.592 nan 8.370 nan 0.000 0.426 251 Y N -1.101 119.240 120.300 0.067 0.000 2.702 251 Y HA 0.318 4.862 4.550 -0.009 0.000 0.336 251 Y C -0.635 175.322 175.900 0.095 0.000 1.203 251 Y CA -0.709 57.433 58.100 0.070 0.000 1.072 251 Y CB 1.248 39.750 38.460 0.069 0.000 1.327 251 Y HN -0.135 nan 8.280 nan 0.000 0.456 252 S N 1.590 117.225 115.700 -0.108 0.000 2.586 252 S HA 0.320 4.784 4.470 -0.009 0.000 0.274 252 S C -0.332 174.377 174.600 0.181 0.000 1.281 252 S CA -0.462 57.756 58.200 0.030 0.000 1.035 252 S CB 0.345 63.488 63.200 -0.095 0.000 0.962 252 S HN 0.823 nan 8.310 nan 0.000 0.512 253 C N 6.814 126.237 119.300 0.205 0.000 2.634 253 C HA 0.293 4.748 4.460 -0.009 0.000 0.418 253 C C 0.582 175.608 174.990 0.059 0.000 1.373 253 C CA -0.310 58.795 59.018 0.146 0.000 1.756 253 C CB -1.286 26.545 27.740 0.152 0.000 2.589 253 C HN 0.895 nan 8.230 nan 0.000 0.602 254 M N 7.541 127.162 119.600 0.035 0.000 2.144 254 M HA 0.370 4.844 4.480 -0.009 0.000 0.356 254 M C -0.152 176.108 176.300 -0.067 0.000 1.217 254 M CA 0.123 55.478 55.300 0.092 0.000 1.087 254 M CB 0.192 32.903 32.600 0.185 0.000 1.609 254 M HN 0.805 nan 8.290 nan 0.000 0.467 255 H N 4.556 123.826 119.070 0.333 0.000 2.748 255 H HA 0.599 5.149 4.556 -0.009 0.000 0.315 255 H C -1.042 174.522 175.328 0.392 0.000 1.429 255 H CA -0.722 55.546 56.048 0.367 0.000 1.444 255 H CB 1.292 31.332 29.762 0.464 0.000 1.827 255 H HN 0.620 nan 8.280 nan 0.000 0.754 256 L N 1.374 122.917 121.223 0.534 0.000 2.365 256 L HA 0.255 4.589 4.340 -0.009 0.000 0.273 256 L C -0.214 176.991 176.870 0.558 0.000 1.000 256 L CA -0.756 54.378 54.840 0.491 0.000 0.819 256 L CB 1.658 43.867 42.059 0.251 0.000 1.284 256 L HN 0.456 nan 8.230 nan 0.000 0.418 257 N N 2.670 121.720 118.700 0.584 0.000 2.417 257 N HA 0.405 5.140 4.740 -0.009 0.000 0.274 257 N C -1.207 174.505 175.510 0.337 0.000 0.987 257 N CA -0.511 52.800 53.050 0.434 0.000 0.912 257 N CB 1.451 40.243 38.487 0.507 0.000 1.177 257 N HN 0.390 nan 8.380 nan 0.000 0.490 258 L N 3.081 124.386 121.223 0.137 0.000 2.281 258 L HA 0.369 4.703 4.340 -0.009 0.000 0.285 258 L C -0.410 176.384 176.870 -0.126 0.000 1.074 258 L CA -0.348 54.392 54.840 -0.166 0.000 0.817 258 L CB 0.499 42.331 42.059 -0.378 0.000 1.168 258 L HN 0.541 nan 8.230 nan 0.000 0.434 259 D N 3.263 123.592 120.400 -0.118 0.000 2.374 259 D HA 0.058 4.693 4.640 -0.009 0.000 0.240 259 D C 0.269 176.473 176.300 -0.161 0.000 1.229 259 D CA -0.242 53.707 54.000 -0.085 0.000 0.895 259 D CB 0.757 41.543 40.800 -0.023 0.000 1.046 259 D HN 0.651 nan 8.370 nan 0.000 0.498 260 D N 1.824 122.133 120.400 -0.152 0.000 2.328 260 D HA -0.080 4.554 4.640 -0.009 0.000 0.226 260 D C 1.228 177.457 176.300 -0.119 0.000 1.066 260 D CA -0.046 53.853 54.000 -0.168 0.000 0.861 260 D CB 0.212 40.912 40.800 -0.168 0.000 0.912 260 D HN 0.205 nan 8.370 nan 0.000 0.521 261 K N 0.517 120.862 120.400 -0.091 0.000 2.078 261 K HA 0.093 4.407 4.320 -0.009 0.000 0.203 261 K C 1.437 177.993 176.600 -0.074 0.000 1.043 261 K CA 0.625 56.870 56.287 -0.069 0.000 0.960 261 K CB -0.504 31.968 32.500 -0.047 0.000 0.761 261 K HN 0.229 nan 8.250 nan 0.000 0.448 262 N N 0.397 119.052 118.700 -0.075 0.000 2.280 262 N HA 0.084 4.818 4.740 -0.009 0.000 0.192 262 N C -0.289 175.162 175.510 -0.098 0.000 1.109 262 N CA 0.464 53.472 53.050 -0.070 0.000 0.855 262 N CB 0.479 38.940 38.487 -0.045 0.000 0.974 262 N HN 0.195 nan 8.380 nan 0.000 0.482 263 M N 0.426 119.935 119.600 -0.152 0.000 2.298 263 M HA -0.142 4.332 4.480 -0.009 0.000 0.196 263 M C -1.163 175.022 176.300 -0.192 0.000 0.531 263 M CA 0.422 55.587 55.300 -0.225 0.000 0.459 263 M CB -2.534 29.941 32.600 -0.208 0.000 1.279 263 M HN -0.255 nan 8.290 nan 0.000 0.915 264 V N 1.021 120.832 119.914 -0.171 0.000 2.444 264 V HA 0.545 4.659 4.120 -0.009 0.000 0.294 264 V C 0.206 176.280 176.094 -0.032 0.000 1.022 264 V CA -0.681 61.605 62.300 -0.024 0.000 0.850 264 V CB 1.818 33.667 31.823 0.043 0.000 0.992 264 V HN 0.282 nan 8.190 nan 0.000 0.426 265 F N 2.812 122.914 119.950 0.253 0.000 2.384 265 F HA 0.557 5.078 4.527 -0.009 0.000 0.338 265 F C 0.548 176.624 175.800 0.460 0.000 1.103 265 F CA -0.163 58.032 58.000 0.325 0.000 1.157 265 F CB 1.100 40.295 39.000 0.325 0.000 1.167 265 F HN 0.496 nan 8.300 nan 0.000 0.529 266 E N 0.711 121.295 120.200 0.640 0.000 2.293 266 E HA 0.382 4.727 4.350 -0.009 0.000 0.270 266 E C -1.064 175.896 176.600 0.601 0.000 0.879 266 E CA -0.896 55.848 56.400 0.573 0.000 0.756 266 E CB 1.486 31.444 29.700 0.429 0.000 1.208 266 E HN 0.625 nan 8.360 nan 0.000 0.428 267 S N 3.536 119.582 115.700 0.577 0.000 2.558 267 S HA -0.041 4.423 4.470 -0.009 0.000 0.293 267 S C -0.482 174.377 174.600 0.431 0.000 1.292 267 S CA -0.473 58.026 58.200 0.499 0.000 1.063 267 S CB 0.343 63.797 63.200 0.423 0.000 0.831 267 S HN 0.554 nan 8.310 nan 0.000 0.499 268 W N 5.644 127.065 121.300 0.201 0.000 2.591 268 W HA 0.350 5.004 4.660 -0.010 0.000 0.311 268 W C -1.770 174.778 176.519 0.049 0.000 1.003 268 W CA -1.279 56.102 57.345 0.061 0.000 1.332 268 W CB 0.788 30.237 29.460 -0.019 0.000 1.272 268 W HN 0.546 nan 8.180 nan 0.000 0.412 269 L N 3.416 124.672 121.223 0.055 0.000 2.479 269 L HA 0.403 4.738 4.340 -0.009 0.000 0.249 269 L C 0.889 177.818 176.870 0.097 0.000 1.178 269 L CA 0.091 54.991 54.840 0.099 0.000 0.811 269 L CB 0.157 42.187 42.059 -0.048 0.000 1.187 269 L HN 0.193 nan 8.230 nan 0.000 0.480 270 T N 3.013 117.617 114.554 0.084 0.000 2.771 270 T HA 0.346 4.690 4.350 -0.009 0.000 0.291 270 T C -2.297 172.258 174.700 -0.241 0.000 0.954 270 T CA -1.011 61.014 62.100 -0.124 0.000 1.045 270 T CB 1.341 70.312 68.868 0.172 0.000 0.917 270 T HN 0.404 nan 8.240 nan 0.000 0.484 271 P HA 0.232 nan 4.420 nan 0.000 0.277 271 P C -0.591 176.685 177.300 -0.041 0.000 1.240 271 P CA -0.541 62.445 63.100 -0.189 0.000 0.798 271 P CB 0.828 32.435 31.700 -0.155 0.000 0.979 272 D N 0.986 121.373 120.400 -0.022 0.000 2.440 272 D HA 0.139 4.773 4.640 -0.009 0.000 0.269 272 D C 1.306 177.569 176.300 -0.063 0.000 1.249 272 D CA -0.589 53.393 54.000 -0.030 0.000 1.055 272 D CB -0.450 40.333 40.800 -0.029 0.000 1.104 272 D HN 0.294 nan 8.370 nan 0.000 0.561 273 A N -0.778 121.958 122.820 -0.142 0.000 2.125 273 A HA -0.138 4.176 4.320 -0.009 0.000 0.219 273 A C 1.707 179.240 177.584 -0.085 0.000 1.156 273 A CA 1.165 53.112 52.037 -0.149 0.000 0.671 273 A CB -0.572 18.300 19.000 -0.214 0.000 0.794 273 A HN 0.539 nan 8.150 nan 0.000 0.459 274 K N -1.930 118.431 120.400 -0.064 0.000 2.358 274 K HA 0.313 4.628 4.320 -0.009 0.000 0.197 274 K C 0.985 177.578 176.600 -0.011 0.000 1.025 274 K CA 0.452 56.718 56.287 -0.033 0.000 1.104 274 K CB 0.386 32.870 32.500 -0.028 0.000 0.855 274 K HN 0.544 nan 8.250 nan 0.000 0.531 275 G N 1.506 110.302 108.800 -0.007 0.000 2.176 275 G HA2 -0.194 3.760 3.960 -0.009 0.000 0.232 275 G HA3 -0.194 3.760 3.960 -0.009 0.000 0.232 275 G C -0.309 174.564 174.900 -0.046 0.000 0.986 275 G CA -0.137 44.958 45.100 -0.008 0.000 0.643 275 G HN 0.258 nan 8.290 nan 0.000 0.522 276 D N 0.193 120.572 120.400 -0.035 0.000 2.354 276 D HA 0.505 5.140 4.640 -0.009 0.000 0.247 276 D C 0.936 177.184 176.300 -0.086 0.000 1.138 276 D CA 0.042 54.004 54.000 -0.064 0.000 0.958 276 D CB 0.713 41.496 40.800 -0.029 0.000 1.144 276 D HN 0.285 nan 8.370 nan 0.000 0.458 277 K N 0.061 120.371 120.400 -0.149 0.000 2.934 277 K HA 0.457 4.772 4.320 -0.009 0.000 0.210 277 K C -0.161 176.287 176.600 -0.254 0.000 1.122 277 K CA -0.530 55.645 56.287 -0.186 0.000 1.033 277 K CB 1.271 33.634 32.500 -0.228 0.000 0.779 277 K HN 0.601 nan 8.250 nan 0.000 0.459 278 G N 1.131 109.815 108.800 -0.194 0.000 2.621 278 G HA2 -0.077 3.878 3.960 -0.009 0.000 0.355 278 G HA3 -0.077 3.878 3.960 -0.009 0.000 0.355 278 G C -1.682 173.072 174.900 -0.244 0.000 1.509 278 G CA -1.038 43.934 45.100 -0.213 0.000 1.000 278 G HN 0.065 nan 8.290 nan 0.000 0.646 279 Y N 3.051 123.247 120.300 -0.173 0.000 2.404 279 Y HA 0.666 5.211 4.550 -0.010 0.000 0.344 279 Y C 1.004 176.750 175.900 -0.257 0.000 0.995 279 Y CA -0.424 57.573 58.100 -0.171 0.000 1.201 279 Y CB 1.152 39.577 38.460 -0.058 0.000 1.151 279 Y HN 0.439 nan 8.280 nan 0.000 0.517 280 M N 3.327 122.653 119.600 -0.457 0.000 2.598 280 M HA 0.443 4.917 4.480 -0.009 0.000 0.317 280 M C -0.873 175.089 176.300 -0.563 0.000 1.179 280 M CA -0.856 54.051 55.300 -0.656 0.000 0.936 280 M CB 2.160 33.872 32.600 -1.479 0.000 1.713 280 M HN 0.586 nan 8.290 nan 0.000 0.460 281 Q N 1.642 121.202 119.800 -0.401 0.000 2.263 281 Q HA 0.395 4.730 4.340 -0.009 0.000 0.266 281 Q C -1.065 174.811 176.000 -0.208 0.000 1.002 281 Q CA -0.307 55.240 55.803 -0.427 0.000 0.790 281 Q CB 2.033 30.453 28.738 -0.529 0.000 1.272 281 Q HN 0.904 nan 8.270 nan 0.000 0.435 282 T N 1.646 116.139 114.554 -0.101 0.000 2.926 282 T HA 0.423 4.767 4.350 -0.009 0.000 0.307 282 T C -2.165 172.526 174.700 -0.015 0.000 1.059 282 T CA -1.045 61.079 62.100 0.040 0.000 1.122 282 T CB 0.661 69.604 68.868 0.125 0.000 0.972 282 T HN 0.410 nan 8.240 nan 0.000 0.545 283 P HA 0.409 nan 4.420 nan 0.000 0.280 283 P C -0.400 176.948 177.300 0.080 0.000 1.244 283 P CA -0.522 62.621 63.100 0.071 0.000 0.784 283 P CB 0.242 31.967 31.700 0.043 0.000 0.913 284 C N 1.332 120.730 119.300 0.164 0.000 3.332 284 C HA 0.695 5.149 4.460 -0.009 0.000 0.329 284 C C -1.182 173.957 174.990 0.248 0.000 1.434 284 C CA -0.771 58.351 59.018 0.173 0.000 1.314 284 C CB 1.700 29.530 27.740 0.151 0.000 1.664 284 C HN 0.514 nan 8.230 nan 0.000 0.457 285 N N 0.187 118.980 118.700 0.155 0.000 2.329 285 N HA 0.656 5.390 4.740 -0.009 0.000 0.282 285 N C -0.615 174.874 175.510 -0.036 0.000 1.198 285 N CA -0.118 52.917 53.050 -0.024 0.000 0.790 285 N CB 2.267 40.636 38.487 -0.198 0.000 1.579 285 N HN 1.052 nan 8.380 nan 0.000 0.475 286 T N -1.848 112.608 114.554 -0.164 0.000 2.816 286 T HA 0.476 4.820 4.350 -0.009 0.000 0.282 286 T C -2.495 171.890 174.700 -0.526 0.000 0.993 286 T CA -1.231 60.553 62.100 -0.527 0.000 0.994 286 T CB 0.741 69.413 68.868 -0.327 0.000 1.025 286 T HN 0.144 nan 8.240 nan 0.000 0.529 287 P HA 0.173 nan 4.420 nan 0.000 0.271 287 P C -0.618 176.496 177.300 -0.310 0.000 1.233 287 P CA -0.547 62.376 63.100 -0.296 0.000 0.789 287 P CB 0.264 31.867 31.700 -0.162 0.000 0.951 288 W N 0.856 122.018 121.300 -0.231 0.000 2.150 288 W HA 0.325 4.979 4.660 -0.009 0.000 0.341 288 W C 0.663 176.983 176.519 -0.331 0.000 1.276 288 W CA 0.288 57.461 57.345 -0.287 0.000 1.238 288 W CB 0.076 29.385 29.460 -0.252 0.000 1.128 288 W HN 0.105 nan 8.180 nan 0.000 0.581 289 R N 1.061 121.385 120.500 -0.293 0.000 2.445 289 R HA 0.550 4.885 4.340 -0.009 0.000 0.308 289 R C -0.341 175.764 176.300 -0.324 0.000 0.961 289 R CA -0.682 55.185 56.100 -0.387 0.000 0.862 289 R CB 1.294 31.161 30.300 -0.722 0.000 1.144 289 R HN 0.412 nan 8.270 nan 0.000 0.447 290 T N -0.343 114.141 114.554 -0.117 0.000 2.863 290 T HA 0.712 5.056 4.350 -0.009 0.000 0.285 290 T C -0.171 174.555 174.700 0.043 0.000 1.009 290 T CA -0.769 61.312 62.100 -0.030 0.000 0.989 290 T CB 1.029 69.861 68.868 -0.061 0.000 1.004 290 T HN 0.332 nan 8.240 nan 0.000 0.455 291 I N 2.986 123.633 120.570 0.128 0.000 2.420 291 I HA 0.424 4.588 4.170 -0.009 0.000 0.282 291 I C -0.608 175.561 176.117 0.087 0.000 1.019 291 I CA -0.682 60.707 61.300 0.149 0.000 1.130 291 I CB 1.275 39.464 38.000 0.315 0.000 1.262 291 I HN 0.595 nan 8.210 nan 0.000 0.454 292 I N 6.872 127.453 120.570 0.020 0.000 2.336 292 I HA 0.551 4.715 4.170 -0.009 0.000 0.292 292 I C -0.537 175.552 176.117 -0.046 0.000 0.991 292 I CA -0.815 60.471 61.300 -0.023 0.000 1.227 292 I CB 1.863 39.827 38.000 -0.060 0.000 1.366 292 I HN 0.273 nan 8.210 nan 0.000 0.466 293 V N 5.520 125.379 119.914 -0.091 0.000 2.888 293 V HA 0.772 4.887 4.120 -0.009 0.000 0.309 293 V C -0.985 174.877 176.094 -0.388 0.000 1.114 293 V CA 0.069 62.241 62.300 -0.214 0.000 0.940 293 V CB 2.340 34.023 31.823 -0.234 0.000 1.021 293 V HN 0.807 nan 8.190 nan 0.000 0.426 294 S N 2.497 117.962 115.700 -0.392 0.000 2.588 294 S HA 0.479 4.944 4.470 -0.009 0.000 0.269 294 S C -0.556 173.966 174.600 -0.129 0.000 1.157 294 S CA 0.166 58.154 58.200 -0.355 0.000 0.824 294 S CB 1.973 65.119 63.200 -0.091 0.000 1.126 294 S HN 1.063 nan 8.310 nan 0.000 0.464 295 D N 0.548 121.019 120.400 0.118 0.000 2.339 295 D HA 0.199 4.833 4.640 -0.009 0.000 0.217 295 D C -0.112 176.335 176.300 0.245 0.000 1.050 295 D CA 0.157 54.300 54.000 0.238 0.000 0.856 295 D CB 0.109 41.093 40.800 0.306 0.000 0.922 295 D HN 0.292 nan 8.370 nan 0.000 0.518 296 D N -0.051 120.437 120.400 0.147 0.000 2.492 296 D HA 0.447 5.081 4.640 -0.009 0.000 0.248 296 D C 0.813 176.992 176.300 -0.202 0.000 1.101 296 D CA -0.678 53.332 54.000 0.017 0.000 0.840 296 D CB 1.957 42.772 40.800 0.025 0.000 1.209 296 D HN -0.051 nan 8.370 nan 0.000 0.524 297 A N 4.560 127.022 122.820 -0.597 0.000 1.972 297 A HA -0.162 4.153 4.320 -0.009 0.000 0.219 297 A C 1.945 179.369 177.584 -0.265 0.000 1.169 297 A CA 1.072 52.623 52.037 -0.810 0.000 0.635 297 A CB -0.182 18.055 19.000 -1.271 0.000 0.810 297 A HN 0.667 nan 8.150 nan 0.000 0.446 298 R N -0.231 120.141 120.500 -0.212 0.000 2.159 298 R HA -0.111 4.224 4.340 -0.009 0.000 0.237 298 R C 1.392 177.521 176.300 -0.285 0.000 1.131 298 R CA 1.345 57.320 56.100 -0.209 0.000 0.982 298 R CB -0.304 29.949 30.300 -0.077 0.000 0.868 298 R HN 0.475 nan 8.270 nan 0.000 0.453 299 N N 0.407 118.998 118.700 -0.181 0.000 2.396 299 N HA -0.062 4.673 4.740 -0.009 0.000 0.180 299 N C 1.549 176.943 175.510 -0.192 0.000 1.028 299 N CA 0.772 53.731 53.050 -0.152 0.000 0.893 299 N CB 0.000 38.452 38.487 -0.059 0.000 0.967 299 N HN 0.127 nan 8.380 nan 0.000 0.440 300 I N 0.913 121.374 120.570 -0.182 0.000 2.179 300 I HA -0.186 3.979 4.170 -0.009 0.000 0.242 300 I C 2.079 178.018 176.117 -0.297 0.000 1.088 300 I CA 0.881 62.089 61.300 -0.153 0.000 1.357 300 I CB -1.150 36.846 38.000 -0.006 0.000 1.051 300 I HN 0.115 nan 8.210 nan 0.000 0.409 301 L N 0.660 121.568 121.223 -0.526 0.000 2.141 301 L HA -0.119 4.216 4.340 -0.009 0.000 0.209 301 L C 2.699 179.066 176.870 -0.838 0.000 1.094 301 L CA 1.147 55.485 54.840 -0.837 0.000 0.763 301 L CB -0.689 40.591 42.059 -1.298 0.000 0.908 301 L HN 0.176 nan 8.230 nan 0.000 0.437 302 A N -0.895 121.473 122.820 -0.754 0.000 2.066 302 A HA -0.084 4.230 4.320 -0.009 0.000 0.218 302 A C 1.568 179.052 177.584 -0.168 0.000 1.157 302 A CA 0.511 52.356 52.037 -0.321 0.000 0.670 302 A CB -0.314 18.608 19.000 -0.129 0.000 0.804 302 A HN 0.300 nan 8.150 nan 0.000 0.453 303 S N -0.142 115.441 115.700 -0.196 0.000 2.549 303 S HA 0.197 4.661 4.470 -0.009 0.000 0.286 303 S C 0.755 175.266 174.600 -0.149 0.000 1.314 303 S CA -0.281 57.826 58.200 -0.156 0.000 1.062 303 S CB 0.160 63.262 63.200 -0.164 0.000 0.865 303 S HN 0.390 nan 8.310 nan 0.000 0.498 304 R N 4.148 124.560 120.500 -0.146 0.000 2.613 304 R HA 0.303 4.637 4.340 -0.009 0.000 0.361 304 R C 1.306 177.489 176.300 -0.194 0.000 1.072 304 R CA -0.145 55.884 56.100 -0.118 0.000 1.089 304 R CB -0.601 29.663 30.300 -0.060 0.000 1.343 304 R HN 0.681 nan 8.270 nan 0.000 0.571 305 I N 0.520 120.874 120.570 -0.360 0.000 2.194 305 I HA -0.316 3.848 4.170 -0.009 0.000 0.246 305 I C 1.676 177.559 176.117 -0.389 0.000 1.093 305 I CA 1.721 62.641 61.300 -0.634 0.000 1.355 305 I CB -0.219 37.368 38.000 -0.688 0.000 1.046 305 I HN 0.101 nan 8.210 nan 0.000 0.413 306 T N 1.316 115.735 114.554 -0.225 0.000 2.652 306 T HA -0.173 4.172 4.350 -0.009 0.000 0.267 306 T C 1.937 176.563 174.700 -0.122 0.000 1.039 306 T CA 1.340 63.347 62.100 -0.155 0.000 1.153 306 T CB -0.446 68.392 68.868 -0.050 0.000 0.863 306 T HN 0.242 nan 8.240 nan 0.000 0.428 307 L N 0.921 122.118 121.223 -0.043 0.000 2.012 307 L HA -0.138 4.196 4.340 -0.009 0.000 0.210 307 L C 2.443 179.314 176.870 0.002 0.000 1.073 307 L CA 1.501 56.366 54.840 0.042 0.000 0.748 307 L CB -0.760 41.428 42.059 0.214 0.000 0.891 307 L HN 0.351 nan 8.230 nan 0.000 0.431 308 N N -0.167 118.553 118.700 0.035 0.000 2.272 308 N HA -0.168 4.566 4.740 -0.009 0.000 0.185 308 N C 1.591 176.981 175.510 -0.200 0.000 1.014 308 N CA 0.777 53.842 53.050 0.025 0.000 0.870 308 N CB -0.044 38.532 38.487 0.149 0.000 0.975 308 N HN 0.302 nan 8.380 nan 0.000 0.433 309 L N 0.079 121.096 121.223 -0.342 0.000 2.591 309 L HA 0.106 4.441 4.340 -0.009 0.000 0.228 309 L C 0.319 176.984 176.870 -0.342 0.000 1.133 309 L CA 0.030 54.514 54.840 -0.593 0.000 0.880 309 L CB -0.141 41.335 42.059 -0.972 0.000 1.033 309 L HN 0.175 nan 8.230 nan 0.000 0.450 310 N N 0.738 119.298 118.700 -0.233 0.000 2.508 310 N HA 0.138 4.872 4.740 -0.009 0.000 0.285 310 N C -0.233 175.142 175.510 -0.224 0.000 1.144 310 N CA -0.327 52.628 53.050 -0.159 0.000 0.978 310 N CB 1.094 39.502 38.487 -0.132 0.000 1.180 310 N HN 0.123 nan 8.380 nan 0.000 0.484 311 E N 1.349 121.451 120.200 -0.163 0.000 2.452 311 E HA 0.050 4.395 4.350 -0.009 0.000 0.261 311 E C -2.104 174.318 176.600 -0.296 0.000 0.987 311 E CA -1.147 55.136 56.400 -0.194 0.000 0.926 311 E CB 0.366 29.986 29.700 -0.132 0.000 0.934 311 E HN 0.240 nan 8.360 nan 0.000 0.452 312 P HA -0.122 nan 4.420 nan 0.000 0.269 312 P C -0.396 176.722 177.300 -0.302 0.000 1.217 312 P CA -0.301 62.579 63.100 -0.367 0.000 0.783 312 P CB 0.426 31.967 31.700 -0.266 0.000 0.898 313 C N 3.321 122.448 119.300 -0.289 0.000 2.211 313 C HA -0.097 4.357 4.460 -0.009 0.000 0.393 313 C C 1.527 176.388 174.990 -0.215 0.000 1.531 313 C CA 0.736 59.608 59.018 -0.242 0.000 1.465 313 C CB -1.642 26.006 27.740 -0.152 0.000 2.534 313 C HN 0.536 nan 8.230 nan 0.000 0.592 314 K N 4.295 124.520 120.400 -0.292 0.000 2.358 314 K HA 0.266 4.580 4.320 -0.009 0.000 0.197 314 K C -0.026 176.551 176.600 -0.038 0.000 1.025 314 K CA 0.294 56.467 56.287 -0.189 0.000 1.104 314 K CB 0.236 32.573 32.500 -0.271 0.000 0.855 314 K HN 0.689 nan 8.250 nan 0.000 0.531 315 I N 1.408 121.970 120.570 -0.012 0.000 2.287 315 I HA 0.107 4.272 4.170 -0.009 0.000 0.290 315 I C 1.132 177.297 176.117 0.080 0.000 1.069 315 I CA -0.357 61.012 61.300 0.114 0.000 1.237 315 I CB 1.411 39.523 38.000 0.187 0.000 1.418 315 I HN 0.039 nan 8.210 nan 0.000 0.481 316 A N 4.778 127.655 122.820 0.095 0.000 2.015 316 A HA -0.163 4.152 4.320 -0.009 0.000 0.219 316 A C 1.557 179.187 177.584 0.077 0.000 1.163 316 A CA 1.536 53.610 52.037 0.063 0.000 0.646 316 A CB -0.276 18.758 19.000 0.057 0.000 0.806 316 A HN 0.810 nan 8.150 nan 0.000 0.448 317 D N -1.003 119.486 120.400 0.148 0.000 2.427 317 D HA 0.427 5.061 4.640 -0.009 0.000 0.224 317 D C 1.229 177.596 176.300 0.111 0.000 1.157 317 D CA 0.545 54.647 54.000 0.169 0.000 0.828 317 D CB -0.302 40.648 40.800 0.250 0.000 0.974 317 D HN 0.232 nan 8.370 nan 0.000 0.498 318 A N 1.301 124.095 122.820 -0.044 0.000 1.903 318 A HA -0.107 4.208 4.320 -0.009 0.000 0.219 318 A C 2.397 179.736 177.584 -0.408 0.000 1.191 318 A CA 2.282 54.078 52.037 -0.402 0.000 0.638 318 A CB -0.976 17.860 19.000 -0.272 0.000 0.823 318 A HN 0.417 nan 8.150 nan 0.000 0.451 319 A N -0.700 122.022 122.820 -0.163 0.000 2.076 319 A HA -0.039 4.276 4.320 -0.009 0.000 0.220 319 A C 2.290 179.843 177.584 -0.051 0.000 1.160 319 A CA 1.947 53.927 52.037 -0.096 0.000 0.653 319 A CB -0.670 18.306 19.000 -0.040 0.000 0.801 319 A HN 0.499 nan 8.150 nan 0.000 0.455 320 S N -1.385 114.319 115.700 0.007 0.000 2.461 320 S HA -0.053 4.412 4.470 -0.009 0.000 0.228 320 S C 1.366 176.081 174.600 0.191 0.000 1.005 320 S CA 0.913 59.177 58.200 0.107 0.000 0.942 320 S CB -0.312 62.994 63.200 0.177 0.000 0.776 320 S HN 1.036 nan 8.310 nan 0.000 0.514 321 W N -0.540 120.782 121.300 0.037 0.000 2.701 321 W HA 0.428 5.082 4.660 -0.010 0.000 0.254 321 W C -0.846 175.700 176.519 0.045 0.000 1.017 321 W CA -0.163 57.202 57.345 0.033 0.000 1.326 321 W CB -0.029 29.447 29.460 0.028 0.000 0.881 321 W HN -0.194 nan 8.180 nan 0.000 0.647 322 V N 5.355 124.952 119.914 -0.528 0.000 2.439 322 V HA 0.219 4.333 4.120 -0.009 0.000 0.271 322 V C 0.061 176.098 176.094 -0.096 0.000 1.040 322 V CA 0.438 62.515 62.300 -0.372 0.000 1.002 322 V CB 0.311 31.857 31.823 -0.462 0.000 1.000 322 V HN -0.061 nan 8.190 nan 0.000 0.477 323 K N 5.313 125.682 120.400 -0.051 0.000 2.426 323 K HA 0.552 4.866 4.320 -0.009 0.000 0.251 323 K C -2.854 173.670 176.600 -0.127 0.000 0.941 323 K CA -2.046 54.208 56.287 -0.054 0.000 0.808 323 K CB 2.227 34.709 32.500 -0.030 0.000 1.265 323 K HN 0.233 nan 8.250 nan 0.000 0.432 324 P HA 0.131 nan 4.420 nan 0.000 0.269 324 P C -0.807 176.395 177.300 -0.162 0.000 1.215 324 P CA -0.391 62.572 63.100 -0.227 0.000 0.780 324 P CB 0.534 32.105 31.700 -0.215 0.000 0.898 325 V N 2.328 122.152 119.914 -0.150 0.000 2.569 325 V HA 0.313 4.428 4.120 -0.009 0.000 0.301 325 V C -0.060 176.052 176.094 0.029 0.000 1.044 325 V CA -0.620 61.640 62.300 -0.066 0.000 0.874 325 V CB 1.676 33.443 31.823 -0.093 0.000 1.002 325 V HN 0.413 nan 8.190 nan 0.000 0.424 326 K N 4.801 125.229 120.400 0.047 0.000 2.185 326 K HA 0.665 4.979 4.320 -0.009 0.000 0.269 326 K C -1.357 175.496 176.600 0.421 0.000 0.987 326 K CA -0.507 55.862 56.287 0.137 0.000 0.865 326 K CB 1.338 33.745 32.500 -0.155 0.000 1.090 326 K HN 0.771 nan 8.250 nan 0.000 0.450 327 Y N 2.658 123.137 120.300 0.299 0.000 2.588 327 Y HA 0.579 5.123 4.550 -0.010 0.000 0.343 327 Y C -0.716 175.283 175.900 0.165 0.000 1.065 327 Y CA -1.384 56.874 58.100 0.262 0.000 1.038 327 Y CB 0.955 39.472 38.460 0.095 0.000 1.297 327 Y HN 0.471 nan 8.280 nan 0.000 0.467 328 I N 0.010 120.597 120.570 0.028 0.000 3.436 328 I HA 1.118 5.282 4.170 -0.009 0.000 0.296 328 I C -0.275 175.903 176.117 0.102 0.000 1.143 328 I CA -1.373 59.864 61.300 -0.105 0.000 1.009 328 I CB 2.248 40.162 38.000 -0.144 0.000 1.301 328 I HN 0.981 nan 8.210 nan 0.000 0.503 329 G N 0.417 109.306 108.800 0.148 0.000 2.667 329 G HA2 0.460 4.415 3.960 -0.009 0.000 0.294 329 G HA3 0.460 4.415 3.960 -0.009 0.000 0.294 329 G C -1.617 173.284 174.900 0.001 0.000 1.467 329 G CA -0.607 44.568 45.100 0.125 0.000 0.852 329 G HN 0.495 nan 8.290 nan 0.000 0.521 330 V N 1.379 121.102 119.914 -0.318 0.000 2.381 330 V HA 0.368 4.482 4.120 -0.009 0.000 0.257 330 V C 0.314 176.358 176.094 -0.084 0.000 1.057 330 V CA 0.866 62.904 62.300 -0.437 0.000 1.013 330 V CB 0.024 31.527 31.823 -0.534 0.000 1.069 330 V HN 0.862 nan 8.190 nan 0.000 0.484 331 W N 4.039 125.214 121.300 -0.208 0.000 5.446 331 W HA 0.077 4.731 4.660 -0.009 0.000 0.160 331 W C 1.632 178.113 176.519 -0.063 0.000 3.150 331 W CA -0.045 57.222 57.345 -0.130 0.000 1.891 331 W CB -0.434 29.021 29.460 -0.008 0.000 0.998 331 W HN 0.405 nan 8.180 nan 0.000 1.058 332 W N 2.826 124.013 121.300 -0.187 0.000 2.331 332 W HA -0.217 4.438 4.660 -0.009 0.000 0.291 332 W C 1.248 177.516 176.519 -0.418 0.000 1.214 332 W CA 2.366 59.441 57.345 -0.450 0.000 1.228 332 W CB -0.255 29.152 29.460 -0.087 0.000 1.135 332 W HN -0.040 nan 8.180 nan 0.000 0.537 333 D N 0.378 120.630 120.400 -0.248 0.000 2.133 333 D HA -0.249 4.386 4.640 -0.009 0.000 0.192 333 D C 1.968 177.926 176.300 -0.571 0.000 1.001 333 D CA 2.346 56.127 54.000 -0.364 0.000 0.844 333 D CB -0.613 40.012 40.800 -0.291 0.000 0.944 333 D HN 0.200 nan 8.370 nan 0.000 0.447 334 M N -0.438 118.687 119.600 -0.792 0.000 2.287 334 M HA 0.012 4.486 4.480 -0.009 0.000 0.266 334 M C 1.936 177.681 176.300 -0.926 0.000 1.079 334 M CA 0.439 55.052 55.300 -1.145 0.000 1.146 334 M CB 0.018 31.278 32.600 -2.234 0.000 1.374 334 M HN -0.027 nan 8.290 nan 0.000 0.435 335 I N 0.320 120.388 120.570 -0.837 0.000 2.264 335 I HA -0.233 3.931 4.170 -0.009 0.000 0.248 335 I C 2.337 178.133 176.117 -0.535 0.000 1.111 335 I CA 2.028 62.987 61.300 -0.568 0.000 1.382 335 I CB -1.801 35.638 38.000 -0.935 0.000 1.060 335 I HN 0.430 nan 8.210 nan 0.000 0.418 336 T N -2.340 111.737 114.554 -0.795 0.000 3.067 336 T HA 0.242 4.587 4.350 -0.009 0.000 0.257 336 T C 1.609 176.081 174.700 -0.380 0.000 1.105 336 T CA 0.787 62.475 62.100 -0.686 0.000 1.104 336 T CB 0.308 68.641 68.868 -0.892 0.000 0.925 336 T HN 0.474 nan 8.240 nan 0.000 0.498 337 G N 1.553 110.140 108.800 -0.356 0.000 2.175 337 G HA2 -0.306 3.648 3.960 -0.009 0.000 0.244 337 G HA3 -0.306 3.648 3.960 -0.009 0.000 0.244 337 G C 0.712 175.475 174.900 -0.228 0.000 0.982 337 G CA 0.595 45.552 45.100 -0.237 0.000 0.641 337 G HN 0.645 nan 8.290 nan 0.000 0.527 338 K N 0.480 120.713 120.400 -0.278 0.000 2.057 338 K HA 0.192 4.506 4.320 -0.009 0.000 0.207 338 K C 1.554 178.030 176.600 -0.207 0.000 1.049 338 K CA 1.735 57.892 56.287 -0.218 0.000 0.931 338 K CB -0.267 32.100 32.500 -0.220 0.000 0.714 338 K HN 0.632 nan 8.250 nan 0.000 0.440 339 G N -0.892 107.741 108.800 -0.279 0.000 3.013 339 G HA2 0.477 4.432 3.960 -0.009 0.000 0.278 339 G HA3 0.477 4.432 3.960 -0.009 0.000 0.278 339 G C -1.335 173.376 174.900 -0.316 0.000 1.353 339 G CA -0.752 44.188 45.100 -0.266 0.000 1.043 339 G HN 0.150 nan 8.290 nan 0.000 0.523 340 S N -1.338 114.212 115.700 -0.250 0.000 2.600 340 S HA 0.364 4.828 4.470 -0.009 0.000 0.300 340 S C 0.220 174.707 174.600 -0.188 0.000 1.087 340 S CA -0.639 57.462 58.200 -0.164 0.000 0.965 340 S CB 1.745 64.953 63.200 0.013 0.000 1.089 340 S HN 0.633 nan 8.310 nan 0.000 0.496 341 W N 1.156 122.380 121.300 -0.128 0.000 2.476 341 W HA 0.197 4.851 4.660 -0.009 0.000 0.281 341 W C 1.181 177.730 176.519 0.050 0.000 1.230 341 W CA 0.201 57.359 57.345 -0.312 0.000 1.287 341 W CB -0.349 28.662 29.460 -0.748 0.000 1.108 341 W HN 0.694 nan 8.180 nan 0.000 0.567 342 A N -0.160 122.877 122.820 0.360 0.000 2.386 342 A HA 0.064 4.379 4.320 -0.009 0.000 0.248 342 A C 0.270 177.711 177.584 -0.238 0.000 1.082 342 A CA -0.090 52.079 52.037 0.220 0.000 0.789 342 A CB 0.370 19.531 19.000 0.268 0.000 1.025 342 A HN 0.334 nan 8.150 nan 0.000 0.490 343 Y N 1.324 121.106 120.300 -0.863 0.000 2.347 343 Y HA 0.210 4.755 4.550 -0.010 0.000 0.294 343 Y C 1.140 176.794 175.900 -0.410 0.000 1.117 343 Y CA 1.637 59.045 58.100 -1.154 0.000 1.184 343 Y CB 0.293 37.663 38.460 -1.816 0.000 1.047 343 Y HN 0.649 nan 8.280 nan 0.000 0.546 344 T N -0.608 113.893 114.554 -0.089 0.000 2.906 344 T HA 0.273 4.617 4.350 -0.009 0.000 0.295 344 T C -0.583 174.134 174.700 0.028 0.000 1.061 344 T CA -0.672 61.408 62.100 -0.033 0.000 1.000 344 T CB 1.377 70.335 68.868 0.151 0.000 1.103 344 T HN 0.108 nan 8.240 nan 0.000 0.486 345 D N 1.153 121.554 120.400 0.001 0.000 2.398 345 D HA 0.097 4.731 4.640 -0.009 0.000 0.210 345 D C 1.521 177.837 176.300 0.026 0.000 1.094 345 D CA 0.141 54.156 54.000 0.024 0.000 0.839 345 D CB 0.548 41.352 40.800 0.005 0.000 0.963 345 D HN 0.857 nan 8.370 nan 0.000 0.506 346 E N 0.220 120.435 120.200 0.024 0.000 2.489 346 E HA 0.036 4.380 4.350 -0.009 0.000 0.193 346 E C 0.249 176.858 176.600 0.014 0.000 1.057 346 E CA 0.115 56.524 56.400 0.015 0.000 0.866 346 E CB 0.346 30.052 29.700 0.009 0.000 0.916 346 E HN 0.157 nan 8.360 nan 0.000 0.500 347 L N 1.262 122.499 121.223 0.024 0.000 2.325 347 L HA 0.268 4.603 4.340 -0.009 0.000 0.278 347 L C 0.770 177.647 176.870 0.012 0.000 1.023 347 L CA -0.617 54.228 54.840 0.007 0.000 0.811 347 L CB 1.905 43.959 42.059 -0.007 0.000 1.249 347 L HN -0.033 nan 8.230 nan 0.000 0.431 348 T N -0.672 113.880 114.554 -0.003 0.000 3.023 348 T HA -0.001 4.343 4.350 -0.009 0.000 0.266 348 T C 0.585 175.281 174.700 -0.008 0.000 1.093 348 T CA 0.795 62.894 62.100 -0.003 0.000 1.129 348 T CB -0.045 68.817 68.868 -0.010 0.000 0.899 348 T HN 0.753 nan 8.240 nan 0.000 0.491 349 S N 0.128 115.817 115.700 -0.018 0.000 2.615 349 S HA 0.597 5.061 4.470 -0.009 0.000 0.268 349 S C -1.325 173.246 174.600 -0.047 0.000 1.146 349 S CA -0.873 57.309 58.200 -0.030 0.000 0.818 349 S CB 1.477 64.650 63.200 -0.045 0.000 1.111 349 S HN 0.424 nan 8.310 nan 0.000 0.465 350 V N -1.249 118.626 119.914 -0.065 0.000 2.864 350 V HA 0.840 4.955 4.120 -0.009 0.000 0.314 350 V C -1.102 174.917 176.094 -0.125 0.000 1.073 350 V CA -0.893 61.346 62.300 -0.101 0.000 0.956 350 V CB 1.596 33.386 31.823 -0.055 0.000 1.023 350 V HN 1.019 nan 8.190 nan 0.000 0.435 351 K N 3.623 123.945 120.400 -0.131 0.000 2.502 351 K HA 0.582 4.896 4.320 -0.009 0.000 0.254 351 K C -1.044 175.483 176.600 -0.122 0.000 0.947 351 K CA -0.622 55.598 56.287 -0.112 0.000 0.834 351 K CB 2.019 34.489 32.500 -0.050 0.000 1.112 351 K HN 0.700 nan 8.250 nan 0.000 0.427 352 L N 1.824 122.919 121.223 -0.214 0.000 2.499 352 L HA 0.003 4.337 4.340 -0.009 0.000 0.273 352 L C 1.395 178.267 176.870 0.003 0.000 1.195 352 L CA 0.894 55.603 54.840 -0.218 0.000 0.882 352 L CB 0.132 41.797 42.059 -0.656 0.000 1.133 352 L HN 1.094 nan 8.230 nan 0.000 0.483 353 G N 2.097 110.906 108.800 0.015 0.000 2.179 353 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.260 353 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.260 353 G C 0.687 175.602 174.900 0.025 0.000 0.977 353 G CA 0.602 45.735 45.100 0.056 0.000 0.641 353 G HN 0.750 nan 8.290 nan 0.000 0.533 354 E N -0.866 119.328 120.200 -0.010 0.000 2.378 354 E HA 0.113 4.458 4.350 -0.009 0.000 0.200 354 E C 0.613 177.169 176.600 -0.074 0.000 0.882 354 E CA 0.385 56.768 56.400 -0.030 0.000 1.061 354 E CB 0.275 29.959 29.700 -0.027 0.000 1.049 354 E HN 0.286 nan 8.360 nan 0.000 0.494 355 T N 2.367 116.841 114.554 -0.135 0.000 2.871 355 T HA -0.002 4.342 4.350 -0.009 0.000 0.296 355 T C -0.376 174.175 174.700 -0.247 0.000 0.998 355 T CA 0.468 62.418 62.100 -0.251 0.000 1.162 355 T CB 0.331 68.938 68.868 -0.436 0.000 0.947 355 T HN -0.012 nan 8.240 nan 0.000 0.536 356 D N 2.167 122.450 120.400 -0.195 0.000 2.473 356 D HA 0.189 4.823 4.640 -0.009 0.000 0.226 356 D C 0.249 176.500 176.300 -0.082 0.000 1.089 356 D CA -0.596 53.351 54.000 -0.088 0.000 0.883 356 D CB 0.308 41.090 40.800 -0.030 0.000 1.029 356 D HN 0.489 nan 8.370 nan 0.000 0.517 357 Y N 1.495 121.794 120.300 -0.002 0.000 2.293 357 Y HA -0.185 4.360 4.550 -0.009 0.000 0.291 357 Y C 2.654 178.556 175.900 0.003 0.000 1.137 357 Y CA 1.343 59.434 58.100 -0.016 0.000 1.202 357 Y CB -0.181 38.205 38.460 -0.122 0.000 0.990 357 Y HN 0.453 nan 8.280 nan 0.000 0.537 358 S N -0.021 115.763 115.700 0.140 0.000 2.465 358 S HA -0.177 4.288 4.470 -0.009 0.000 0.241 358 S C 1.400 176.074 174.600 0.123 0.000 1.000 358 S CA 1.117 59.389 58.200 0.120 0.000 0.964 358 S CB -0.326 62.927 63.200 0.089 0.000 0.763 358 S HN 0.450 nan 8.310 nan 0.000 0.512 359 K N 1.834 122.292 120.400 0.097 0.000 2.397 359 K HA 0.126 4.440 4.320 -0.009 0.000 0.202 359 K C 0.340 176.990 176.600 0.083 0.000 1.022 359 K CA 0.315 56.646 56.287 0.072 0.000 1.141 359 K CB 0.597 33.117 32.500 0.033 0.000 0.857 359 K HN 0.646 nan 8.250 nan 0.000 0.514 360 T N -1.702 112.942 114.554 0.150 0.000 2.943 360 T HA 0.186 4.530 4.350 -0.009 0.000 0.284 360 T C -0.263 174.536 174.700 0.165 0.000 1.015 360 T CA -0.788 61.404 62.100 0.153 0.000 1.042 360 T CB 2.137 71.133 68.868 0.213 0.000 1.055 360 T HN -0.228 nan 8.240 nan 0.000 0.500 361 K N 2.519 122.961 120.400 0.070 0.000 2.312 361 K HA 0.395 4.709 4.320 -0.009 0.000 0.287 361 K C -2.708 173.819 176.600 -0.121 0.000 1.062 361 K CA -1.776 54.509 56.287 -0.003 0.000 0.934 361 K CB -0.066 32.425 32.500 -0.015 0.000 1.027 361 K HN 0.647 nan 8.250 nan 0.000 0.478 362 P HA 0.087 nan 4.420 nan 0.000 0.268 362 P C -0.083 177.040 177.300 -0.294 0.000 1.205 362 P CA 0.024 62.807 63.100 -0.527 0.000 0.771 362 P CB 0.436 31.865 31.700 -0.452 0.000 0.858 363 N N 1.825 120.349 118.700 -0.293 0.000 2.398 363 N HA 0.028 4.762 4.740 -0.009 0.000 0.188 363 N C 1.237 176.675 175.510 -0.120 0.000 1.122 363 N CA 0.705 53.662 53.050 -0.155 0.000 0.866 363 N CB -0.724 37.695 38.487 -0.114 0.000 0.970 363 N HN 0.601 nan 8.380 nan 0.000 0.462 364 G N 0.841 109.560 108.800 -0.136 0.000 2.184 364 G HA2 -0.362 3.592 3.960 -0.009 0.000 0.264 364 G HA3 -0.362 3.592 3.960 -0.009 0.000 0.264 364 G C 0.530 175.385 174.900 -0.077 0.000 0.975 364 G CA 0.794 45.839 45.100 -0.091 0.000 0.642 364 G HN 0.653 nan 8.290 nan 0.000 0.536 365 K N -0.318 120.036 120.400 -0.077 0.000 2.483 365 K HA 0.242 4.557 4.320 -0.009 0.000 0.206 365 K C 0.228 176.787 176.600 -0.068 0.000 1.086 365 K CA -0.340 55.901 56.287 -0.076 0.000 1.052 365 K CB 0.589 33.039 32.500 -0.083 0.000 0.904 365 K HN 0.377 nan 8.250 nan 0.000 0.557 366 H N 1.648 120.621 119.070 -0.161 0.000 2.934 366 H HA 0.225 4.775 4.556 -0.009 0.000 0.273 366 H C 0.339 175.598 175.328 -0.115 0.000 1.121 366 H CA -0.028 55.926 56.048 -0.157 0.000 1.451 366 H CB 0.974 30.628 29.762 -0.180 0.000 1.469 366 H HN 0.044 nan 8.280 nan 0.000 0.476 367 S N 3.480 118.930 115.700 -0.416 0.000 2.453 367 S HA -0.004 4.461 4.470 -0.009 0.000 0.231 367 S C 1.320 175.694 174.600 -0.376 0.000 1.005 367 S CA 0.673 58.667 58.200 -0.344 0.000 0.949 367 S CB 0.131 63.131 63.200 -0.332 0.000 0.774 367 S HN 0.771 nan 8.310 nan 0.000 0.510 368 A N 3.783 126.228 122.820 -0.625 0.000 3.118 368 A HA 0.246 4.561 4.320 -0.009 0.000 0.256 368 A C 0.371 177.966 177.584 0.018 0.000 1.667 368 A CA -0.732 51.154 52.037 -0.251 0.000 1.338 368 A CB -0.716 18.183 19.000 -0.169 0.000 1.127 368 A HN 0.588 nan 8.150 nan 0.000 0.634 369 N N -0.707 118.009 118.700 0.026 0.000 2.370 369 N HA 0.173 4.907 4.740 -0.009 0.000 0.303 369 N C 0.425 175.976 175.510 0.069 0.000 1.103 369 N CA -0.207 52.930 53.050 0.145 0.000 0.848 369 N CB 0.971 39.520 38.487 0.105 0.000 1.235 369 N HN -0.011 nan 8.380 nan 0.000 0.496 370 T N 1.307 115.871 114.554 0.017 0.000 2.649 370 T HA -0.251 4.094 4.350 -0.009 0.000 0.268 370 T C 1.894 176.537 174.700 -0.095 0.000 1.036 370 T CA 2.504 64.537 62.100 -0.113 0.000 1.157 370 T CB -0.449 68.352 68.868 -0.112 0.000 0.861 370 T HN 0.772 nan 8.240 nan 0.000 0.445 371 A N 1.617 124.406 122.820 -0.051 0.000 1.873 371 A HA -0.133 4.181 4.320 -0.009 0.000 0.215 371 A C 2.231 179.807 177.584 -0.013 0.000 1.186 371 A CA 1.963 53.967 52.037 -0.054 0.000 0.616 371 A CB -0.813 18.170 19.000 -0.028 0.000 0.823 371 A HN 0.487 nan 8.150 nan 0.000 0.442 372 N N 0.115 118.828 118.700 0.021 0.000 2.106 372 N HA -0.127 4.607 4.740 -0.009 0.000 0.188 372 N C 1.510 177.112 175.510 0.152 0.000 1.029 372 N CA 1.814 54.916 53.050 0.087 0.000 0.848 372 N CB -0.400 38.119 38.487 0.052 0.000 1.007 372 N HN 0.148 nan 8.380 nan 0.000 0.423 373 V N 0.936 120.883 119.914 0.055 0.000 2.332 373 V HA -0.228 3.887 4.120 -0.009 0.000 0.248 373 V C 2.224 178.391 176.094 0.122 0.000 1.055 373 V CA 1.655 63.993 62.300 0.063 0.000 1.038 373 V CB -0.481 31.356 31.823 0.023 0.000 0.651 373 V HN 0.364 nan 8.190 nan 0.000 0.450 374 K N -0.271 120.137 120.400 0.012 0.000 2.097 374 K HA -0.144 4.171 4.320 -0.009 0.000 0.206 374 K C 2.384 179.069 176.600 0.141 0.000 1.049 374 K CA 1.297 57.566 56.287 -0.030 0.000 0.933 374 K CB -0.238 32.000 32.500 -0.436 0.000 0.717 374 K HN 0.431 nan 8.250 nan 0.000 0.442 375 R N -0.264 120.310 120.500 0.124 0.000 2.091 375 R HA -0.160 4.174 4.340 -0.009 0.000 0.238 375 R C 2.176 178.574 176.300 0.164 0.000 1.136 375 R CA 1.567 57.746 56.100 0.132 0.000 0.959 375 R CB -0.435 29.907 30.300 0.070 0.000 0.856 375 R HN 0.249 nan 8.270 nan 0.000 0.437 376 Y N 0.994 121.340 120.300 0.076 0.000 2.145 376 Y HA -0.170 4.375 4.550 -0.009 0.000 0.286 376 Y C 2.271 178.266 175.900 0.158 0.000 1.145 376 Y CA 1.227 59.382 58.100 0.090 0.000 1.148 376 Y CB -0.362 38.129 38.460 0.052 0.000 0.981 376 Y HN -0.027 nan 8.280 nan 0.000 0.507 377 I N -0.160 120.606 120.570 0.326 0.000 2.208 377 I HA -0.355 3.809 4.170 -0.009 0.000 0.245 377 I C 1.940 178.191 176.117 0.224 0.000 1.097 377 I CA 1.558 63.018 61.300 0.268 0.000 1.363 377 I CB -0.413 37.781 38.000 0.323 0.000 1.051 377 I HN 0.217 nan 8.210 nan 0.000 0.413 378 D N 0.537 121.091 120.400 0.257 0.000 2.116 378 D HA -0.249 4.385 4.640 -0.009 0.000 0.193 378 D C 1.959 178.345 176.300 0.143 0.000 0.998 378 D CA 1.539 55.646 54.000 0.178 0.000 0.836 378 D CB -0.433 40.481 40.800 0.189 0.000 0.951 378 D HN 0.312 nan 8.370 nan 0.000 0.449 379 F N 1.388 121.363 119.950 0.043 0.000 2.146 379 F HA -0.069 4.454 4.527 -0.008 0.000 0.298 379 F C 2.265 178.138 175.800 0.123 0.000 1.096 379 F CA 1.392 59.433 58.000 0.069 0.000 1.275 379 F CB -0.139 38.855 39.000 -0.010 0.000 1.008 379 F HN -0.073 nan 8.300 nan 0.000 0.480 380 A N 0.526 123.500 122.820 0.257 0.000 1.883 380 A HA -0.141 4.173 4.320 -0.009 0.000 0.217 380 A C 2.400 180.094 177.584 0.184 0.000 1.186 380 A CA 2.016 54.176 52.037 0.206 0.000 0.624 380 A CB -1.610 17.510 19.000 0.200 0.000 0.822 380 A HN 0.498 nan 8.150 nan 0.000 0.444 381 A N -0.267 122.600 122.820 0.079 0.000 1.902 381 A HA 0.174 4.489 4.320 -0.009 0.000 0.217 381 A C 2.519 180.049 177.584 -0.090 0.000 1.181 381 A CA 2.106 54.142 52.037 -0.002 0.000 0.623 381 A CB -1.075 17.902 19.000 -0.037 0.000 0.818 381 A HN 1.135 nan 8.150 nan 0.000 0.443 382 A N -1.239 121.464 122.820 -0.195 0.000 1.940 382 A HA -0.193 4.121 4.320 -0.009 0.000 0.219 382 A C 1.788 179.039 177.584 -0.555 0.000 1.176 382 A CA 1.611 53.389 52.037 -0.432 0.000 0.631 382 A CB -0.715 17.901 19.000 -0.640 0.000 0.814 382 A HN 0.663 nan 8.150 nan 0.000 0.446 383 H N -1.719 117.303 119.070 -0.080 0.000 2.542 383 H HA 0.320 4.870 4.556 -0.010 0.000 0.283 383 H C 1.429 176.721 175.328 -0.060 0.000 1.059 383 H CA 0.401 56.424 56.048 -0.043 0.000 1.162 383 H CB -0.042 29.724 29.762 0.006 0.000 1.539 383 H HN 0.634 nan 8.280 nan 0.000 0.543 384 G N 1.039 109.843 108.800 0.007 0.000 2.143 384 G HA2 -0.277 3.677 3.960 -0.009 0.000 0.248 384 G HA3 -0.277 3.677 3.960 -0.009 0.000 0.248 384 G C -0.030 174.777 174.900 -0.155 0.000 0.991 384 G CA -0.228 44.812 45.100 -0.101 0.000 0.689 384 G HN 0.242 nan 8.290 nan 0.000 0.522 385 F N 0.505 120.423 119.950 -0.054 0.000 2.444 385 F HA 0.340 4.862 4.527 -0.009 0.000 0.331 385 F C 1.624 177.417 175.800 -0.010 0.000 1.167 385 F CA 0.206 58.194 58.000 -0.021 0.000 1.262 385 F CB 0.598 39.631 39.000 0.055 0.000 1.196 385 F HN -0.017 nan 8.300 nan 0.000 0.583 386 D N 0.676 121.176 120.400 0.166 0.000 2.240 386 D HA 0.202 4.836 4.640 -0.009 0.000 0.206 386 D C 0.301 176.670 176.300 0.116 0.000 0.963 386 D CA 0.777 54.828 54.000 0.086 0.000 0.863 386 D CB 0.364 41.181 40.800 0.028 0.000 0.973 386 D HN 0.411 nan 8.370 nan 0.000 0.501 387 A N 0.010 122.948 122.820 0.195 0.000 2.609 387 A HA 0.580 4.895 4.320 -0.009 0.000 0.291 387 A C -1.475 176.243 177.584 0.223 0.000 1.096 387 A CA -0.532 51.599 52.037 0.156 0.000 0.684 387 A CB 1.901 20.950 19.000 0.081 0.000 1.282 387 A HN -0.108 nan 8.150 nan 0.000 0.412 388 V N 1.299 121.317 119.914 0.172 0.000 2.483 388 V HA 0.458 4.572 4.120 -0.009 0.000 0.297 388 V C -0.586 175.605 176.094 0.163 0.000 1.027 388 V CA -0.406 62.012 62.300 0.197 0.000 0.855 388 V CB 1.318 33.247 31.823 0.178 0.000 0.995 388 V HN 0.901 nan 8.190 nan 0.000 0.424 389 L N 6.474 127.820 121.223 0.205 0.000 2.371 389 L HA 0.694 5.028 4.340 -0.009 0.000 0.272 389 L C -0.498 176.424 176.870 0.086 0.000 1.124 389 L CA 0.475 55.394 54.840 0.131 0.000 0.816 389 L CB 1.451 43.602 42.059 0.153 0.000 1.129 389 L HN 0.457 nan 8.230 nan 0.000 0.448 390 V N 4.658 124.626 119.914 0.091 0.000 2.525 390 V HA 0.454 4.569 4.120 -0.009 0.000 0.299 390 V C -0.576 175.586 176.094 0.114 0.000 1.034 390 V CA -0.711 61.632 62.300 0.072 0.000 0.863 390 V CB 1.591 33.524 31.823 0.183 0.000 0.999 390 V HN 0.810 nan 8.190 nan 0.000 0.423 391 E N 2.644 122.850 120.200 0.009 0.000 2.191 391 E HA 0.634 4.978 4.350 -0.009 0.000 0.274 391 E C 0.784 177.312 176.600 -0.120 0.000 0.948 391 E CA -0.101 56.319 56.400 0.033 0.000 0.802 391 E CB 1.979 31.652 29.700 -0.044 0.000 1.137 391 E HN 1.027 nan 8.360 nan 0.000 0.397 392 G N 2.314 110.932 108.800 -0.303 0.000 2.144 392 G HA2 -0.192 3.762 3.960 -0.009 0.000 0.218 392 G HA3 -0.192 3.762 3.960 -0.009 0.000 0.218 392 G C 0.461 175.399 174.900 0.064 0.000 0.988 392 G CA 0.236 45.051 45.100 -0.474 0.000 0.659 392 G HN 0.754 nan 8.290 nan 0.000 0.522 393 W N 1.501 122.701 121.300 -0.166 0.000 2.576 393 W HA 0.214 4.869 4.660 -0.009 0.000 0.270 393 W C 0.323 176.644 176.519 -0.330 0.000 1.255 393 W CA 0.829 57.887 57.345 -0.479 0.000 1.314 393 W CB -0.576 28.132 29.460 -1.254 0.000 1.101 393 W HN 0.424 nan 8.180 nan 0.000 0.595 394 N N 1.740 119.679 118.700 -1.268 0.000 2.430 394 N HA 0.111 4.846 4.740 -0.009 0.000 0.298 394 N C -0.618 174.055 175.510 -1.396 0.000 1.130 394 N CA -0.575 51.535 53.050 -1.567 0.000 0.894 394 N CB 1.166 38.318 38.487 -2.225 0.000 1.209 394 N HN 0.065 nan 8.380 nan 0.000 0.503 395 E N -0.436 118.983 120.200 -1.301 0.000 2.502 395 E HA 0.238 4.583 4.350 -0.009 0.000 0.261 395 E C 0.607 176.872 176.600 -0.557 0.000 0.974 395 E CA 1.048 56.785 56.400 -1.105 0.000 0.936 395 E CB 0.136 29.529 29.700 -0.511 0.000 0.926 395 E HN 0.934 nan 8.360 nan 0.000 0.459 396 G N 2.368 111.022 108.800 -0.244 0.000 2.296 396 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.188 396 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.188 396 G C 0.427 175.252 174.900 -0.125 0.000 1.000 396 G CA -0.250 44.698 45.100 -0.254 0.000 0.672 396 G HN 0.669 nan 8.290 nan 0.000 0.483 397 W N 1.438 122.878 121.300 0.233 0.000 2.421 397 W HA 0.279 4.933 4.660 -0.009 0.000 0.270 397 W C 2.159 178.890 176.519 0.354 0.000 1.233 397 W CA 1.363 58.909 57.345 0.336 0.000 1.226 397 W CB 0.097 29.760 29.460 0.338 0.000 1.121 397 W HN 0.345 nan 8.180 nan 0.000 0.579 398 E N -0.228 120.258 120.200 0.476 0.000 2.219 398 E HA -0.197 4.147 4.350 -0.009 0.000 0.198 398 E C 0.770 177.515 176.600 0.241 0.000 0.998 398 E CA 1.479 58.086 56.400 0.344 0.000 0.818 398 E CB -0.311 29.553 29.700 0.274 0.000 0.741 398 E HN 0.138 nan 8.360 nan 0.000 0.477 399 D N -1.393 119.079 120.400 0.121 0.000 2.538 399 D HA 0.009 4.643 4.640 -0.009 0.000 0.231 399 D C 0.784 177.040 176.300 -0.073 0.000 1.229 399 D CA -0.222 53.768 54.000 -0.016 0.000 0.828 399 D CB -0.349 40.371 40.800 -0.132 0.000 1.035 399 D HN 0.363 nan 8.370 nan 0.000 0.495 400 W N 0.022 121.236 121.300 -0.144 0.000 2.519 400 W HA 0.080 4.734 4.660 -0.009 0.000 0.266 400 W C -0.551 175.926 176.519 -0.069 0.000 1.253 400 W CA -0.111 57.085 57.345 -0.249 0.000 1.274 400 W CB -0.503 28.857 29.460 -0.167 0.000 1.114 400 W HN -0.115 nan 8.180 nan 0.000 0.596 401 F N 2.040 121.499 119.950 -0.819 0.000 2.361 401 F HA 0.541 5.063 4.527 -0.009 0.000 0.364 401 F C 1.111 176.605 175.800 -0.510 0.000 1.117 401 F CA 0.131 57.500 58.000 -1.052 0.000 1.071 401 F CB 0.973 39.133 39.000 -1.400 0.000 1.188 401 F HN 0.178 nan 8.300 nan 0.000 0.464 402 G N 3.975 112.196 108.800 -0.964 0.000 2.179 402 G HA2 -0.401 3.553 3.960 -0.009 0.000 0.257 402 G HA3 -0.401 3.553 3.960 -0.009 0.000 0.257 402 G C 0.610 175.300 174.900 -0.351 0.000 1.010 402 G CA 0.702 45.383 45.100 -0.700 0.000 0.736 402 G HN 0.750 nan 8.290 nan 0.000 0.513 403 N N -0.103 118.427 118.700 -0.283 0.000 2.280 403 N HA 0.307 5.041 4.740 -0.009 0.000 0.192 403 N C 1.227 176.640 175.510 -0.162 0.000 1.109 403 N CA 0.643 53.581 53.050 -0.187 0.000 0.855 403 N CB 0.348 38.736 38.487 -0.165 0.000 0.974 403 N HN 0.467 nan 8.380 nan 0.000 0.482 404 S N 0.822 116.415 115.700 -0.177 0.000 3.559 404 S HA -0.240 4.224 4.470 -0.009 0.000 0.369 404 S C 0.019 174.548 174.600 -0.118 0.000 0.987 404 S CA 0.514 58.634 58.200 -0.133 0.000 1.187 404 S CB -1.143 61.993 63.200 -0.107 0.000 0.914 404 S HN 0.422 nan 8.310 nan 0.000 0.480 405 K N 0.427 120.740 120.400 -0.145 0.000 2.258 405 K HA 0.254 4.569 4.320 -0.009 0.000 0.284 405 K C 0.986 177.519 176.600 -0.112 0.000 1.051 405 K CA -0.390 55.812 56.287 -0.140 0.000 0.923 405 K CB 0.751 33.127 32.500 -0.206 0.000 1.046 405 K HN 0.279 nan 8.250 nan 0.000 0.474 406 D N 2.589 122.956 120.400 -0.055 0.000 2.113 406 D HA -0.193 4.441 4.640 -0.009 0.000 0.206 406 D C -0.070 176.264 176.300 0.058 0.000 0.979 406 D CA 1.174 55.175 54.000 0.002 0.000 0.862 406 D CB -0.091 40.717 40.800 0.015 0.000 1.013 406 D HN 0.542 nan 8.370 nan 0.000 0.455 407 Y N 1.733 121.971 120.300 -0.104 0.000 2.724 407 Y HA 0.276 4.820 4.550 -0.009 0.000 0.354 407 Y C 0.906 176.654 175.900 -0.252 0.000 1.270 407 Y CA -0.536 57.495 58.100 -0.116 0.000 1.902 407 Y CB -0.115 38.301 38.460 -0.072 0.000 1.981 407 Y HN -0.129 nan 8.280 nan 0.000 0.428 408 V N 4.157 123.849 119.914 -0.370 0.000 2.825 408 V HA 0.178 4.292 4.120 -0.009 0.000 0.246 408 V C -0.339 175.009 176.094 -1.243 0.000 1.068 408 V CA 1.087 62.919 62.300 -0.780 0.000 1.088 408 V CB -0.040 31.334 31.823 -0.749 0.000 0.733 408 V HN 0.266 nan 8.190 nan 0.000 0.468 409 F N 0.345 119.813 119.950 -0.803 0.000 2.626 409 F HA 0.476 4.998 4.527 -0.009 0.000 0.311 409 F C 0.299 175.370 175.800 -1.215 0.000 1.088 409 F CA -0.785 56.523 58.000 -1.154 0.000 0.949 409 F CB 1.583 39.609 39.000 -1.622 0.000 1.322 409 F HN 0.076 nan 8.300 nan 0.000 0.461 410 D N -0.932 118.936 120.400 -0.885 0.000 2.474 410 D HA 0.113 4.748 4.640 -0.009 0.000 0.213 410 D C 0.579 176.638 176.300 -0.401 0.000 1.120 410 D CA -0.062 53.507 54.000 -0.719 0.000 0.836 410 D CB -0.171 40.487 40.800 -0.237 0.000 1.019 410 D HN 0.395 nan 8.370 nan 0.000 0.507 411 F N -0.692 118.988 119.950 -0.450 0.000 2.794 411 F HA -0.299 4.222 4.527 -0.010 0.000 0.335 411 F C 1.333 176.994 175.800 -0.231 0.000 0.653 411 F CA 0.976 58.744 58.000 -0.387 0.000 1.266 411 F CB -1.816 36.909 39.000 -0.459 0.000 1.666 411 F HN 0.200 nan 8.300 nan 0.000 0.314 412 V N -6.142 113.600 119.914 -0.287 0.000 3.332 412 V HA 0.350 4.465 4.120 -0.009 0.000 0.263 412 V C 0.671 176.484 176.094 -0.469 0.000 1.562 412 V CA 0.760 62.684 62.300 -0.627 0.000 1.040 412 V CB 1.001 32.528 31.823 -0.493 0.000 0.857 412 V HN 0.081 nan 8.190 nan 0.000 0.428 413 T N 5.656 120.011 114.554 -0.331 0.000 2.738 413 T HA 0.504 4.849 4.350 -0.009 0.000 0.298 413 T C -2.618 171.946 174.700 -0.226 0.000 0.962 413 T CA -0.847 61.146 62.100 -0.179 0.000 0.972 413 T CB 1.470 70.240 68.868 -0.163 0.000 0.928 413 T HN 0.431 nan 8.240 nan 0.000 0.474 414 P HA 0.196 nan 4.420 nan 0.000 0.274 414 P C -0.465 176.843 177.300 0.013 0.000 1.231 414 P CA -0.609 62.618 63.100 0.211 0.000 0.790 414 P CB 0.672 32.754 31.700 0.636 0.000 0.951 415 Y N 2.045 122.320 120.300 -0.042 0.000 2.335 415 Y HA 0.034 4.578 4.550 -0.010 0.000 0.348 415 Y C -0.744 175.088 175.900 -0.114 0.000 1.280 415 Y CA -1.246 56.692 58.100 -0.271 0.000 1.504 415 Y CB -1.209 37.094 38.460 -0.261 0.000 1.366 415 Y HN 0.378 nan 8.280 nan 0.000 0.621 416 P HA -0.127 nan 4.420 nan 0.000 0.221 416 P C 0.224 177.630 177.300 0.177 0.000 1.145 416 P CA 1.808 64.904 63.100 -0.007 0.000 0.795 416 P CB 0.161 31.787 31.700 -0.123 0.000 0.775 417 D N -2.344 118.240 120.400 0.306 0.000 2.368 417 D HA 0.023 4.658 4.640 -0.009 0.000 0.218 417 D C -0.474 176.057 176.300 0.384 0.000 1.112 417 D CA -0.551 53.664 54.000 0.359 0.000 0.834 417 D CB -0.846 40.227 40.800 0.455 0.000 0.953 417 D HN 0.118 nan 8.370 nan 0.000 0.505 418 F N 1.683 121.793 119.950 0.266 0.000 2.430 418 F HA 0.251 4.772 4.527 -0.009 0.000 0.362 418 F C -0.578 175.363 175.800 0.235 0.000 1.103 418 F CA -1.172 56.991 58.000 0.271 0.000 1.045 418 F CB 1.190 40.430 39.000 0.399 0.000 1.276 418 F HN -0.299 nan 8.300 nan 0.000 0.444 419 D N 5.821 126.152 120.400 -0.116 0.000 2.453 419 D HA 0.105 4.740 4.640 -0.009 0.000 0.223 419 D C 1.225 177.455 176.300 -0.116 0.000 1.183 419 D CA 0.169 54.149 54.000 -0.034 0.000 0.933 419 D CB 1.071 41.844 40.800 -0.045 0.000 1.038 419 D HN 0.408 nan 8.370 nan 0.000 0.513 420 V N 4.718 124.708 119.914 0.127 0.000 2.282 420 V HA -0.296 3.819 4.120 -0.009 0.000 0.249 420 V C 2.432 178.581 176.094 0.092 0.000 1.057 420 V CA 1.749 64.171 62.300 0.203 0.000 1.032 420 V CB -0.322 31.779 31.823 0.462 0.000 0.645 420 V HN 0.530 nan 8.190 nan 0.000 0.447 421 K N -0.259 120.202 120.400 0.101 0.000 2.057 421 K HA -0.218 4.096 4.320 -0.009 0.000 0.206 421 K C 2.233 178.852 176.600 0.033 0.000 1.050 421 K CA 1.595 57.932 56.287 0.083 0.000 0.935 421 K CB -0.195 32.349 32.500 0.073 0.000 0.715 421 K HN 0.441 nan 8.250 nan 0.000 0.439 422 E N 1.580 121.779 120.200 -0.001 0.000 2.110 422 E HA -0.126 4.219 4.350 -0.009 0.000 0.193 422 E C 1.726 178.315 176.600 -0.019 0.000 0.988 422 E CA 1.119 57.506 56.400 -0.021 0.000 0.804 422 E CB -0.138 29.532 29.700 -0.049 0.000 0.745 422 E HN 0.246 nan 8.360 nan 0.000 0.458 423 I N -0.059 120.464 120.570 -0.078 0.000 2.252 423 I HA -0.240 3.924 4.170 -0.009 0.000 0.245 423 I C 2.525 178.664 176.117 0.036 0.000 1.102 423 I CA 1.417 62.672 61.300 -0.074 0.000 1.385 423 I CB -0.469 37.367 38.000 -0.274 0.000 1.064 423 I HN 0.338 nan 8.210 nan 0.000 0.414 424 H N 1.457 120.458 119.070 -0.114 0.000 2.267 424 H HA -0.197 4.353 4.556 -0.010 0.000 0.297 424 H C 2.526 177.810 175.328 -0.072 0.000 1.080 424 H CA 1.658 57.620 56.048 -0.144 0.000 1.278 424 H CB 0.157 29.822 29.762 -0.163 0.000 1.365 424 H HN 0.150 nan 8.280 nan 0.000 0.489 425 R N -0.748 119.685 120.500 -0.112 0.000 2.096 425 R HA -0.170 4.164 4.340 -0.009 0.000 0.235 425 R C 2.298 178.576 176.300 -0.037 0.000 1.127 425 R CA 1.506 57.500 56.100 -0.178 0.000 0.968 425 R CB -0.369 29.854 30.300 -0.128 0.000 0.861 425 R HN 0.413 nan 8.270 nan 0.000 0.440 426 Y N 0.850 121.102 120.300 -0.079 0.000 2.145 426 Y HA -0.226 4.319 4.550 -0.009 0.000 0.286 426 Y C 2.256 178.136 175.900 -0.034 0.000 1.145 426 Y CA 1.513 59.584 58.100 -0.050 0.000 1.148 426 Y CB -0.387 38.049 38.460 -0.040 0.000 0.981 426 Y HN 0.060 nan 8.280 nan 0.000 0.507 427 A N 0.268 123.133 122.820 0.075 0.000 1.877 427 A HA -0.144 4.170 4.320 -0.009 0.000 0.216 427 A C 2.429 179.981 177.584 -0.052 0.000 1.186 427 A CA 2.052 54.094 52.037 0.010 0.000 0.620 427 A CB -1.571 17.455 19.000 0.043 0.000 0.822 427 A HN 0.579 nan 8.150 nan 0.000 0.443 428 A N -0.214 122.588 122.820 -0.031 0.000 1.883 428 A HA -0.224 4.090 4.320 -0.009 0.000 0.217 428 A C 2.259 179.785 177.584 -0.096 0.000 1.186 428 A CA 2.021 54.028 52.037 -0.050 0.000 0.624 428 A CB -0.545 18.413 19.000 -0.070 0.000 0.822 428 A HN 0.583 nan 8.150 nan 0.000 0.444 429 R N -0.324 120.093 120.500 -0.138 0.000 2.096 429 R HA -0.108 4.227 4.340 -0.009 0.000 0.235 429 R C 1.244 177.435 176.300 -0.182 0.000 1.127 429 R CA 1.541 57.546 56.100 -0.158 0.000 0.968 429 R CB -0.095 30.098 30.300 -0.179 0.000 0.861 429 R HN 0.269 nan 8.270 nan 0.000 0.440 430 K N -0.420 119.838 120.400 -0.237 0.000 2.487 430 K HA 0.076 4.390 4.320 -0.009 0.000 0.192 430 K C 0.660 177.192 176.600 -0.112 0.000 1.027 430 K CA 0.807 56.970 56.287 -0.206 0.000 1.054 430 K CB 0.608 32.942 32.500 -0.277 0.000 0.824 430 K HN 0.504 nan 8.250 nan 0.000 0.510 431 G N 1.894 110.641 108.800 -0.087 0.000 2.176 431 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.252 431 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.252 431 G C -0.007 174.877 174.900 -0.026 0.000 1.024 431 G CA -0.156 44.913 45.100 -0.053 0.000 0.755 431 G HN 0.180 nan 8.290 nan 0.000 0.507 432 I N 0.056 120.614 120.570 -0.020 0.000 2.441 432 I HA 0.467 4.631 4.170 -0.009 0.000 0.295 432 I C 0.028 176.148 176.117 0.004 0.000 0.994 432 I CA -1.369 59.941 61.300 0.016 0.000 1.144 432 I CB 1.811 39.836 38.000 0.042 0.000 1.314 432 I HN -0.127 nan 8.210 nan 0.000 0.445 433 K N 5.975 126.378 120.400 0.006 0.000 2.156 433 K HA 0.490 4.804 4.320 -0.009 0.000 0.271 433 K C -0.318 176.258 176.600 -0.039 0.000 0.995 433 K CA -0.844 55.422 56.287 -0.034 0.000 0.890 433 K CB 1.476 33.961 32.500 -0.026 0.000 1.073 433 K HN 0.393 nan 8.250 nan 0.000 0.454 434 M N 2.667 122.183 119.600 -0.140 0.000 2.211 434 M HA 0.292 4.766 4.480 -0.009 0.000 0.356 434 M C 0.265 176.578 176.300 0.023 0.000 1.216 434 M CA -0.215 55.023 55.300 -0.103 0.000 1.134 434 M CB 0.401 32.829 32.600 -0.288 0.000 1.564 434 M HN 0.515 nan 8.290 nan 0.000 0.463 435 M N 4.080 123.741 119.600 0.101 0.000 2.157 435 M HA 0.334 4.809 4.480 -0.009 0.000 0.354 435 M C -0.487 175.912 176.300 0.164 0.000 1.170 435 M CA -0.732 54.619 55.300 0.086 0.000 1.060 435 M CB 1.087 33.641 32.600 -0.078 0.000 1.615 435 M HN 0.735 nan 8.290 nan 0.000 0.460 436 M N 4.774 124.444 119.600 0.118 0.000 2.240 436 M HA 0.156 4.630 4.480 -0.009 0.000 0.333 436 M C -1.229 175.083 176.300 0.021 0.000 1.110 436 M CA 0.618 55.830 55.300 -0.146 0.000 1.173 436 M CB 0.325 32.656 32.600 -0.449 0.000 1.458 436 M HN 0.634 nan 8.290 nan 0.000 0.458 437 H N 3.509 122.611 119.070 0.052 0.000 2.646 437 H HA 0.315 4.865 4.556 -0.009 0.000 0.328 437 H C -1.138 174.417 175.328 0.378 0.000 0.998 437 H CA -0.534 55.630 56.048 0.193 0.000 1.225 437 H CB 0.473 30.410 29.762 0.292 0.000 1.457 437 H HN 0.856 nan 8.280 nan 0.000 0.505 438 H N 3.985 122.989 119.070 -0.111 0.000 2.360 438 H HA 0.023 4.574 4.556 -0.009 0.000 0.233 438 H C -0.360 174.657 175.328 -0.518 0.000 1.473 438 H CA -0.670 55.251 56.048 -0.211 0.000 1.352 438 H CB 0.761 30.419 29.762 -0.173 0.000 1.493 438 H HN 0.567 nan 8.280 nan 0.000 0.533 439 E N 1.631 121.379 120.200 -0.753 0.000 2.376 439 E HA -0.036 4.309 4.350 -0.009 0.000 0.266 439 E C 1.103 177.432 176.600 -0.451 0.000 1.009 439 E CA 0.100 56.161 56.400 -0.565 0.000 0.902 439 E CB 0.886 30.259 29.700 -0.546 0.000 0.972 439 E HN 0.597 nan 8.360 nan 0.000 0.439 440 T N 0.727 115.097 114.554 -0.307 0.000 3.044 440 T HA 0.028 4.372 4.350 -0.009 0.000 0.250 440 T C 0.918 175.659 174.700 0.069 0.000 1.081 440 T CA 0.387 62.424 62.100 -0.104 0.000 1.040 440 T CB -0.235 68.409 68.868 -0.374 0.000 0.962 440 T HN 0.608 nan 8.240 nan 0.000 0.506 441 S N 0.865 116.622 115.700 0.095 0.000 3.581 441 S HA -0.208 4.256 4.470 -0.009 0.000 0.354 441 S C 1.165 175.809 174.600 0.074 0.000 1.059 441 S CA 1.104 59.383 58.200 0.132 0.000 1.060 441 S CB -2.179 61.062 63.200 0.068 0.000 0.908 441 S HN 2.273 nan 8.310 nan 0.000 0.475 442 A N -1.172 121.729 122.820 0.135 0.000 2.861 442 A HA -0.187 4.127 4.320 -0.009 0.000 0.261 442 A C 0.836 178.476 177.584 0.092 0.000 1.351 442 A CA 1.619 53.763 52.037 0.179 0.000 0.904 442 A CB -2.556 16.530 19.000 0.144 0.000 1.076 442 A HN 2.113 nan 8.150 nan 0.000 0.729 443 S N -0.272 115.474 115.700 0.076 0.000 2.592 443 S HA 0.477 4.941 4.470 -0.009 0.000 0.305 443 S C 1.190 175.862 174.600 0.119 0.000 1.118 443 S CA 0.046 58.285 58.200 0.064 0.000 1.075 443 S CB 0.313 63.533 63.200 0.033 0.000 1.107 443 S HN 0.813 nan 8.310 nan 0.000 0.503 444 V N 6.166 126.125 119.914 0.076 0.000 2.599 444 V HA 0.021 4.136 4.120 -0.009 0.000 0.245 444 V C 2.593 178.720 176.094 0.056 0.000 1.046 444 V CA 1.308 63.623 62.300 0.024 0.000 1.065 444 V CB -0.606 31.125 31.823 -0.154 0.000 0.703 444 V HN 0.775 nan 8.190 nan 0.000 0.464 445 R N 1.045 121.589 120.500 0.072 0.000 2.081 445 R HA -0.242 4.092 4.340 -0.009 0.000 0.235 445 R C 2.169 178.551 176.300 0.135 0.000 1.131 445 R CA 2.288 58.439 56.100 0.084 0.000 0.960 445 R CB -0.422 29.918 30.300 0.066 0.000 0.856 445 R HN 0.585 nan 8.270 nan 0.000 0.436 446 N N -0.367 118.443 118.700 0.184 0.000 2.104 446 N HA -0.259 4.476 4.740 -0.009 0.000 0.190 446 N C 1.670 177.467 175.510 0.479 0.000 1.024 446 N CA 1.596 54.838 53.050 0.321 0.000 0.853 446 N CB -0.378 38.291 38.487 0.304 0.000 1.008 446 N HN 0.295 nan 8.380 nan 0.000 0.424 447 Y N 1.551 121.972 120.300 0.201 0.000 2.181 447 Y HA -0.060 4.484 4.550 -0.010 0.000 0.288 447 Y C 1.931 177.827 175.900 -0.006 0.000 1.146 447 Y CA 1.569 59.673 58.100 0.007 0.000 1.164 447 Y CB -0.512 37.902 38.460 -0.076 0.000 0.982 447 Y HN 0.243 nan 8.280 nan 0.000 0.515 448 E N -0.309 119.936 120.200 0.076 0.000 2.077 448 E HA -0.234 4.111 4.350 -0.009 0.000 0.193 448 E C 2.288 178.874 176.600 -0.023 0.000 0.989 448 E CA 1.219 57.623 56.400 0.007 0.000 0.800 448 E CB -0.207 29.550 29.700 0.094 0.000 0.746 448 E HN 0.485 nan 8.360 nan 0.000 0.452 449 R N -0.069 120.445 120.500 0.023 0.000 2.120 449 R HA -0.117 4.217 4.340 -0.009 0.000 0.234 449 R C 1.561 177.772 176.300 -0.149 0.000 1.123 449 R CA 1.168 57.230 56.100 -0.065 0.000 0.975 449 R CB -0.196 30.047 30.300 -0.096 0.000 0.866 449 R HN 0.298 nan 8.270 nan 0.000 0.446 450 H N -0.911 118.146 119.070 -0.021 0.000 2.539 450 H HA 0.153 4.703 4.556 -0.010 0.000 0.269 450 H C 1.587 176.781 175.328 -0.223 0.000 0.980 450 H CA 0.138 56.175 56.048 -0.019 0.000 1.152 450 H CB 0.372 30.263 29.762 0.215 0.000 1.407 450 H HN 0.081 nan 8.280 nan 0.000 0.564 451 M N 0.037 119.458 119.600 -0.300 0.000 2.123 451 M HA -0.157 4.318 4.480 -0.009 0.000 0.263 451 M C 1.249 177.209 176.300 -0.566 0.000 1.069 451 M CA 1.633 56.524 55.300 -0.682 0.000 1.133 451 M CB 0.244 32.327 32.600 -0.862 0.000 1.356 451 M HN 0.258 nan 8.290 nan 0.000 0.415 452 D N 0.337 120.582 120.400 -0.258 0.000 2.097 452 D HA -0.174 4.460 4.640 -0.009 0.000 0.195 452 D C 1.903 178.192 176.300 -0.019 0.000 0.989 452 D CA 1.108 55.067 54.000 -0.068 0.000 0.827 452 D CB -0.128 40.730 40.800 0.097 0.000 0.966 452 D HN 0.282 nan 8.370 nan 0.000 0.456 453 K N 0.954 121.357 120.400 0.005 0.000 2.063 453 K HA -0.096 4.219 4.320 -0.009 0.000 0.208 453 K C 2.077 178.748 176.600 0.118 0.000 1.048 453 K CA 0.810 57.150 56.287 0.087 0.000 0.928 453 K CB -0.443 32.116 32.500 0.098 0.000 0.713 453 K HN 0.057 nan 8.250 nan 0.000 0.442 454 A N 0.520 123.355 122.820 0.025 0.000 1.898 454 A HA -0.164 4.150 4.320 -0.009 0.000 0.216 454 A C 2.027 179.754 177.584 0.238 0.000 1.181 454 A CA 1.207 53.311 52.037 0.112 0.000 0.620 454 A CB -0.629 18.283 19.000 -0.146 0.000 0.819 454 A HN 0.198 nan 8.150 nan 0.000 0.442 455 Y N -0.444 119.770 120.300 -0.144 0.000 2.200 455 Y HA -0.147 4.397 4.550 -0.009 0.000 0.290 455 Y C 2.622 178.313 175.900 -0.349 0.000 1.137 455 Y CA 1.352 59.186 58.100 -0.443 0.000 1.163 455 Y CB -1.048 36.711 38.460 -1.168 0.000 0.988 455 Y HN 0.441 nan 8.280 nan 0.000 0.518 456 Q N -0.209 119.591 119.800 0.001 0.000 2.084 456 Q HA -0.197 4.138 4.340 -0.009 0.000 0.202 456 Q C 2.182 178.315 176.000 0.222 0.000 0.978 456 Q CA 1.573 57.512 55.803 0.227 0.000 0.844 456 Q CB -0.880 28.024 28.738 0.277 0.000 0.898 456 Q HN 0.395 nan 8.270 nan 0.000 0.426 457 F N -0.093 119.926 119.950 0.114 0.000 2.095 457 F HA -0.224 4.298 4.527 -0.009 0.000 0.298 457 F C 1.910 177.779 175.800 0.116 0.000 1.104 457 F CA 1.772 59.850 58.000 0.130 0.000 1.232 457 F CB -0.225 38.869 39.000 0.157 0.000 0.987 457 F HN 0.116 nan 8.300 nan 0.000 0.475 458 M N -0.050 119.663 119.600 0.188 0.000 2.065 458 M HA -0.255 4.220 4.480 -0.009 0.000 0.259 458 M C 2.465 178.794 176.300 0.048 0.000 1.069 458 M CA 2.040 57.389 55.300 0.082 0.000 1.110 458 M CB -0.817 31.823 32.600 0.067 0.000 1.328 458 M HN 0.308 nan 8.290 nan 0.000 0.405 459 A N 0.024 122.876 122.820 0.053 0.000 1.933 459 A HA -0.179 4.135 4.320 -0.009 0.000 0.218 459 A C 1.613 179.199 177.584 0.003 0.000 1.175 459 A CA 1.960 54.025 52.037 0.047 0.000 0.628 459 A CB -0.680 18.401 19.000 0.135 0.000 0.814 459 A HN 0.428 nan 8.150 nan 0.000 0.444 460 D N -0.598 119.793 120.400 -0.015 0.000 2.312 460 D HA -0.032 4.603 4.640 -0.009 0.000 0.211 460 D C 0.589 176.820 176.300 -0.114 0.000 0.964 460 D CA 0.940 54.916 54.000 -0.040 0.000 0.877 460 D CB -0.274 40.514 40.800 -0.020 0.000 0.924 460 D HN 0.594 nan 8.370 nan 0.000 0.515 461 N N -1.169 117.387 118.700 -0.241 0.000 2.238 461 N HA 0.279 5.014 4.740 -0.009 0.000 0.235 461 N C 0.628 175.577 175.510 -0.935 0.000 1.209 461 N CA 0.216 53.024 53.050 -0.404 0.000 0.879 461 N CB 1.612 39.842 38.487 -0.428 0.000 1.136 461 N HN 0.016 nan 8.380 nan 0.000 0.517 462 G N 0.384 108.799 108.800 -0.641 0.000 2.143 462 G HA2 -0.310 3.644 3.960 -0.009 0.000 0.248 462 G HA3 -0.310 3.644 3.960 -0.009 0.000 0.248 462 G C -0.615 174.017 174.900 -0.446 0.000 0.991 462 G CA -0.097 44.617 45.100 -0.643 0.000 0.689 462 G HN 0.365 nan 8.290 nan 0.000 0.522 463 Y N 0.470 120.604 120.300 -0.276 0.000 2.326 463 Y HA 0.474 5.019 4.550 -0.009 0.000 0.337 463 Y C 1.099 176.926 175.900 -0.122 0.000 1.023 463 Y CA -0.441 57.554 58.100 -0.175 0.000 1.143 463 Y CB 1.330 39.693 38.460 -0.162 0.000 1.183 463 Y HN 0.229 nan 8.280 nan 0.000 0.485 464 N N -0.415 118.316 118.700 0.051 0.000 2.170 464 N HA 0.093 4.827 4.740 -0.009 0.000 0.222 464 N C -0.908 174.622 175.510 0.033 0.000 1.218 464 N CA -0.199 52.867 53.050 0.027 0.000 0.889 464 N CB 0.541 39.048 38.487 0.033 0.000 1.083 464 N HN 0.351 nan 8.380 nan 0.000 0.520 465 S N -1.134 114.578 115.700 0.020 0.000 2.546 465 S HA 0.699 5.164 4.470 -0.009 0.000 0.274 465 S C -1.247 173.329 174.600 -0.041 0.000 1.121 465 S CA -0.770 57.423 58.200 -0.012 0.000 0.887 465 S CB 2.059 65.234 63.200 -0.042 0.000 1.094 465 S HN 0.190 nan 8.310 nan 0.000 0.474 466 V N 2.073 121.953 119.914 -0.057 0.000 2.760 466 V HA 0.675 4.790 4.120 -0.009 0.000 0.309 466 V C -0.992 175.096 176.094 -0.011 0.000 1.077 466 V CA -0.745 61.503 62.300 -0.086 0.000 0.910 466 V CB 1.809 33.522 31.823 -0.184 0.000 1.008 466 V HN 1.118 nan 8.190 nan 0.000 0.424 467 K N 4.836 125.248 120.400 0.021 0.000 2.264 467 K HA 0.584 4.898 4.320 -0.009 0.000 0.277 467 K C 0.008 176.710 176.600 0.170 0.000 1.067 467 K CA -0.158 56.187 56.287 0.097 0.000 0.900 467 K CB 0.943 33.484 32.500 0.069 0.000 1.124 467 K HN 0.918 nan 8.250 nan 0.000 0.469 468 S N 2.129 117.938 115.700 0.182 0.000 2.722 468 S HA 0.824 5.288 4.470 -0.009 0.000 0.292 468 S C 0.118 174.798 174.600 0.132 0.000 1.135 468 S CA -0.797 57.467 58.200 0.108 0.000 1.003 468 S CB 1.805 65.124 63.200 0.199 0.000 1.067 468 S HN 0.672 nan 8.310 nan 0.000 0.546 469 G N -0.728 108.018 108.800 -0.090 0.000 2.696 469 G HA2 0.602 4.557 3.960 -0.009 0.000 0.295 469 G HA3 0.602 4.557 3.960 -0.009 0.000 0.295 469 G C -1.968 172.815 174.900 -0.195 0.000 1.398 469 G CA -0.733 44.431 45.100 0.108 0.000 0.920 469 G HN 0.661 nan 8.290 nan 0.000 0.492 470 Y N 1.006 121.533 120.300 0.378 0.000 2.501 470 Y HA 0.336 4.880 4.550 -0.010 0.000 0.331 470 Y C 0.261 176.437 175.900 0.459 0.000 0.950 470 Y CA -0.664 57.673 58.100 0.396 0.000 1.120 470 Y CB 1.391 40.155 38.460 0.506 0.000 1.154 470 Y HN 0.311 nan 8.280 nan 0.000 0.630 471 V N 1.829 122.010 119.914 0.446 0.000 2.455 471 V HA 0.740 4.854 4.120 -0.009 0.000 0.273 471 V C 0.704 176.917 176.094 0.198 0.000 1.045 471 V CA 0.403 62.931 62.300 0.381 0.000 0.976 471 V CB 0.491 32.620 31.823 0.510 0.000 0.993 471 V HN 0.790 nan 8.190 nan 0.000 0.475 472 G N 4.582 113.467 108.800 0.141 0.000 2.423 472 G HA2 -0.127 3.827 3.960 -0.009 0.000 0.684 472 G HA3 -0.127 3.827 3.960 -0.009 0.000 0.684 472 G C -0.784 174.210 174.900 0.157 0.000 1.309 472 G CA -0.862 44.232 45.100 -0.010 0.000 0.950 472 G HN 0.733 nan 8.290 nan 0.000 0.587 473 N N -0.058 118.671 118.700 0.047 0.000 2.492 473 N HA 0.388 5.123 4.740 -0.009 0.000 0.260 473 N C 0.948 176.448 175.510 -0.018 0.000 1.215 473 N CA -0.587 52.503 53.050 0.067 0.000 0.923 473 N CB 0.657 39.151 38.487 0.012 0.000 1.092 473 N HN 0.484 nan 8.380 nan 0.000 0.448 474 I N 2.465 122.973 120.570 -0.104 0.000 2.710 474 I HA -0.030 4.134 4.170 -0.009 0.000 0.286 474 I C 0.360 176.425 176.117 -0.087 0.000 1.181 474 I CA 0.522 61.734 61.300 -0.147 0.000 1.430 474 I CB -0.318 37.558 38.000 -0.206 0.000 1.367 474 I HN 0.441 nan 8.210 nan 0.000 0.577 475 I N 7.801 128.339 120.570 -0.053 0.000 2.389 475 I HA 0.264 4.429 4.170 -0.009 0.000 0.288 475 I C -2.215 173.896 176.117 -0.011 0.000 0.999 475 I CA -2.048 59.227 61.300 -0.041 0.000 1.129 475 I CB 1.899 39.882 38.000 -0.028 0.000 1.288 475 I HN 0.297 nan 8.210 nan 0.000 0.444 476 P HA 0.087 nan 4.420 nan 0.000 0.267 476 P C -0.757 176.469 177.300 -0.123 0.000 1.205 476 P CA -0.104 62.950 63.100 -0.076 0.000 0.765 476 P CB 0.413 32.043 31.700 -0.116 0.000 0.828 477 R N 2.216 122.646 120.500 -0.116 0.000 2.442 477 R HA 0.399 4.734 4.340 -0.009 0.000 0.291 477 R C 1.411 177.618 176.300 -0.155 0.000 1.069 477 R CA 0.558 56.586 56.100 -0.121 0.000 1.022 477 R CB -0.125 30.119 30.300 -0.093 0.000 0.976 477 R HN 0.836 nan 8.270 nan 0.000 0.443 478 G N 1.485 110.175 108.800 -0.183 0.000 2.352 478 G HA2 -0.190 3.764 3.960 -0.009 0.000 0.204 478 G HA3 -0.190 3.764 3.960 -0.009 0.000 0.204 478 G C 0.040 174.728 174.900 -0.353 0.000 1.004 478 G CA -0.546 44.419 45.100 -0.225 0.000 0.648 478 G HN 0.489 nan 8.290 nan 0.000 0.491 479 E N 1.330 121.340 120.200 -0.318 0.000 2.349 479 E HA 0.489 4.833 4.350 -0.009 0.000 0.265 479 E C -0.040 176.339 176.600 -0.370 0.000 1.064 479 E CA -0.262 55.954 56.400 -0.306 0.000 0.886 479 E CB 0.529 30.126 29.700 -0.171 0.000 1.036 479 E HN 0.543 nan 8.360 nan 0.000 0.413 480 H N 0.775 119.852 119.070 0.011 0.000 2.544 480 H HA 0.207 4.758 4.556 -0.010 0.000 0.342 480 H C 1.257 176.606 175.328 0.035 0.000 1.185 480 H CA -0.481 55.602 56.048 0.057 0.000 1.264 480 H CB 0.927 30.761 29.762 0.119 0.000 1.607 480 H HN 0.579 nan 8.280 nan 0.000 0.550 481 H N 0.862 119.945 119.070 0.021 0.000 2.456 481 H HA -0.124 4.426 4.556 -0.010 0.000 0.296 481 H C 0.289 175.749 175.328 0.221 0.000 1.079 481 H CA 1.476 57.509 56.048 -0.026 0.000 1.322 481 H CB 0.487 30.050 29.762 -0.333 0.000 1.388 481 H HN 0.485 nan 8.280 nan 0.000 0.538 482 Y N -0.179 120.424 120.300 0.505 0.000 2.584 482 Y HA 0.315 4.860 4.550 -0.009 0.000 0.254 482 Y C 1.472 177.561 175.900 0.314 0.000 1.177 482 Y CA -0.585 57.771 58.100 0.426 0.000 1.216 482 Y CB -0.101 38.626 38.460 0.446 0.000 1.172 482 Y HN -0.015 nan 8.280 nan 0.000 0.529 483 G N 0.049 109.062 108.800 0.355 0.000 2.651 483 G HA2 0.026 3.980 3.960 -0.009 0.000 0.260 483 G HA3 0.026 3.980 3.960 -0.009 0.000 0.260 483 G C 0.911 175.942 174.900 0.218 0.000 1.216 483 G CA -0.299 44.940 45.100 0.232 0.000 0.913 483 G HN 0.316 nan 8.290 nan 0.000 0.535 484 Q N -0.820 119.076 119.800 0.160 0.000 2.135 484 Q HA -0.149 4.185 4.340 -0.009 0.000 0.204 484 Q C 1.980 178.080 176.000 0.167 0.000 0.981 484 Q CA 1.446 57.337 55.803 0.146 0.000 0.856 484 Q CB -0.143 28.654 28.738 0.098 0.000 0.902 484 Q HN 0.815 nan 8.270 nan 0.000 0.425 485 W N 0.198 121.487 121.300 -0.019 0.000 2.333 485 W HA -0.230 4.424 4.660 -0.009 0.000 0.316 485 W C 1.662 178.134 176.519 -0.079 0.000 1.215 485 W CA 1.006 58.314 57.345 -0.062 0.000 1.278 485 W CB -0.085 29.320 29.460 -0.092 0.000 1.154 485 W HN 0.272 nan 8.180 nan 0.000 0.486 486 M N 0.901 120.539 119.600 0.064 0.000 2.200 486 M HA -0.171 4.304 4.480 -0.009 0.000 0.265 486 M C 1.529 177.633 176.300 -0.326 0.000 1.066 486 M CA 1.282 56.447 55.300 -0.225 0.000 1.127 486 M CB -1.850 30.664 32.600 -0.145 0.000 1.379 486 M HN -0.011 nan 8.290 nan 0.000 0.420 487 N N 0.916 119.643 118.700 0.046 0.000 2.149 487 N HA -0.173 4.562 4.740 -0.009 0.000 0.188 487 N C 1.465 177.016 175.510 0.068 0.000 1.019 487 N CA 1.031 54.201 53.050 0.199 0.000 0.857 487 N CB -0.731 37.901 38.487 0.241 0.000 0.997 487 N HN 0.436 nan 8.380 nan 0.000 0.426 488 N N 0.977 119.649 118.700 -0.047 0.000 2.058 488 N HA -0.216 4.519 4.740 -0.009 0.000 0.191 488 N C 1.711 177.126 175.510 -0.158 0.000 1.037 488 N CA 1.183 54.161 53.050 -0.120 0.000 0.848 488 N CB -0.488 37.847 38.487 -0.253 0.000 1.021 488 N HN 0.427 nan 8.380 nan 0.000 0.422 489 H N -0.261 118.600 119.070 -0.349 0.000 2.289 489 H HA -0.193 4.357 4.556 -0.009 0.000 0.296 489 H C 1.624 176.913 175.328 -0.065 0.000 1.091 489 H CA 2.215 58.099 56.048 -0.273 0.000 1.274 489 H CB -0.348 29.162 29.762 -0.421 0.000 1.364 489 H HN 0.296 nan 8.280 nan 0.000 0.490 490 Y N 0.148 120.402 120.300 -0.077 0.000 2.165 490 Y HA -0.174 4.370 4.550 -0.009 0.000 0.286 490 Y C 2.797 178.660 175.900 -0.062 0.000 1.155 490 Y CA 0.960 59.020 58.100 -0.066 0.000 1.164 490 Y CB -0.774 37.728 38.460 0.070 0.000 0.978 490 Y HN 0.194 nan 8.280 nan 0.000 0.513 491 L N -1.070 120.218 121.223 0.108 0.000 2.109 491 L HA -0.171 4.164 4.340 -0.009 0.000 0.207 491 L C 2.245 179.091 176.870 -0.039 0.000 1.086 491 L CA 1.446 56.307 54.840 0.035 0.000 0.760 491 L CB -1.132 40.955 42.059 0.047 0.000 0.910 491 L HN 0.310 nan 8.230 nan 0.000 0.437 492 Y N 0.321 120.517 120.300 -0.173 0.000 2.165 492 Y HA -0.237 4.308 4.550 -0.009 0.000 0.286 492 Y C 2.344 178.159 175.900 -0.141 0.000 1.155 492 Y CA 1.763 59.758 58.100 -0.175 0.000 1.164 492 Y CB -0.624 37.707 38.460 -0.215 0.000 0.978 492 Y HN 0.214 nan 8.280 nan 0.000 0.513 493 A N -0.636 122.042 122.820 -0.236 0.000 1.933 493 A HA -0.129 4.185 4.320 -0.009 0.000 0.218 493 A C 2.345 179.928 177.584 -0.001 0.000 1.175 493 A CA 1.959 53.897 52.037 -0.165 0.000 0.628 493 A CB -1.266 17.726 19.000 -0.014 0.000 0.814 493 A HN 0.351 nan 8.150 nan 0.000 0.444 494 V N 0.111 120.014 119.914 -0.018 0.000 2.307 494 V HA -0.243 3.871 4.120 -0.009 0.000 0.245 494 V C 2.432 178.455 176.094 -0.117 0.000 1.045 494 V CA 2.265 64.552 62.300 -0.021 0.000 1.024 494 V CB -0.627 31.189 31.823 -0.011 0.000 0.651 494 V HN 0.531 nan 8.190 nan 0.000 0.449 495 K N 0.056 120.302 120.400 -0.255 0.000 2.057 495 K HA -0.203 4.112 4.320 -0.009 0.000 0.207 495 K C 2.297 178.838 176.600 -0.098 0.000 1.049 495 K CA 1.385 57.513 56.287 -0.264 0.000 0.931 495 K CB -0.201 32.123 32.500 -0.294 0.000 0.714 495 K HN 0.326 nan 8.250 nan 0.000 0.440 496 K N 0.973 121.293 120.400 -0.134 0.000 2.057 496 K HA -0.115 4.200 4.320 -0.009 0.000 0.206 496 K C 2.148 178.822 176.600 0.124 0.000 1.050 496 K CA 1.185 57.462 56.287 -0.015 0.000 0.935 496 K CB -0.091 32.313 32.500 -0.161 0.000 0.715 496 K HN 0.104 nan 8.250 nan 0.000 0.439 497 A N 1.124 123.938 122.820 -0.010 0.000 1.940 497 A HA -0.142 4.172 4.320 -0.009 0.000 0.219 497 A C 2.288 179.817 177.584 -0.091 0.000 1.176 497 A CA 1.953 53.786 52.037 -0.340 0.000 0.631 497 A CB -0.706 18.088 19.000 -0.342 0.000 0.814 497 A HN 0.485 nan 8.150 nan 0.000 0.446 498 A N -0.133 122.723 122.820 0.059 0.000 1.969 498 A HA -0.154 4.160 4.320 -0.009 0.000 0.218 498 A C 1.685 179.275 177.584 0.010 0.000 1.169 498 A CA 1.729 53.881 52.037 0.192 0.000 0.635 498 A CB -0.505 18.696 19.000 0.335 0.000 0.810 498 A HN 0.456 nan 8.150 nan 0.000 0.445 499 D N -1.415 118.985 120.400 0.000 0.000 2.218 499 D HA -0.119 4.515 4.640 -0.009 0.000 0.204 499 D C 0.725 176.882 176.300 -0.237 0.000 0.976 499 D CA 1.152 55.092 54.000 -0.100 0.000 0.853 499 D CB -0.246 40.493 40.800 -0.100 0.000 0.939 499 D HN 0.683 nan 8.370 nan 0.000 0.481 500 Y N 0.486 120.634 120.300 -0.253 0.000 2.493 500 Y HA 0.080 4.624 4.550 -0.010 0.000 0.275 500 Y C 0.299 175.915 175.900 -0.474 0.000 1.183 500 Y CA -0.376 57.550 58.100 -0.290 0.000 1.258 500 Y CB 0.338 38.650 38.460 -0.247 0.000 1.108 500 Y HN -0.296 nan 8.280 nan 0.000 0.521 501 K N 0.207 120.210 120.400 -0.662 0.000 3.148 501 K HA -0.214 4.100 4.320 -0.009 0.000 0.267 501 K C -0.770 175.346 176.600 -0.806 0.000 0.996 501 K CA 0.702 56.068 56.287 -1.535 0.000 0.737 501 K CB -2.358 29.343 32.500 -1.331 0.000 1.308 501 K HN 0.463 nan 8.250 nan 0.000 0.470 502 I N 0.589 120.951 120.570 -0.347 0.000 2.441 502 I HA 0.331 4.495 4.170 -0.009 0.000 0.295 502 I C 0.734 176.968 176.117 0.196 0.000 0.994 502 I CA -0.853 60.400 61.300 -0.077 0.000 1.144 502 I CB 1.398 39.197 38.000 -0.336 0.000 1.314 502 I HN 0.006 nan 8.210 nan 0.000 0.445 503 M N 5.304 125.031 119.600 0.211 0.000 2.367 503 M HA 0.511 4.985 4.480 -0.009 0.000 0.339 503 M C -0.935 175.411 176.300 0.077 0.000 1.177 503 M CA -0.754 54.655 55.300 0.183 0.000 1.068 503 M CB 1.986 34.659 32.600 0.122 0.000 1.602 503 M HN 0.214 nan 8.290 nan 0.000 0.457 504 V N 2.408 122.381 119.914 0.099 0.000 2.604 504 V HA 0.412 4.526 4.120 -0.009 0.000 0.305 504 V C -0.801 175.362 176.094 0.115 0.000 1.043 504 V CA -0.761 61.606 62.300 0.112 0.000 0.888 504 V CB 2.037 33.956 31.823 0.161 0.000 0.995 504 V HN 0.871 nan 8.190 nan 0.000 0.429 505 N N 3.455 122.230 118.700 0.124 0.000 2.573 505 N HA 0.590 5.324 4.740 -0.009 0.000 0.262 505 N C -0.658 175.017 175.510 0.276 0.000 1.029 505 N CA -0.209 52.937 53.050 0.159 0.000 0.882 505 N CB 1.678 40.219 38.487 0.089 0.000 1.204 505 N HN 0.840 nan 8.380 nan 0.000 0.519 506 A N 3.722 126.728 122.820 0.310 0.000 2.280 506 A HA 0.335 4.649 4.320 -0.009 0.000 0.320 506 A C -0.287 177.565 177.584 0.447 0.000 1.366 506 A CA -0.562 51.719 52.037 0.405 0.000 0.938 506 A CB -0.085 19.147 19.000 0.387 0.000 1.157 506 A HN 0.809 nan 8.150 nan 0.000 0.536 507 H N 1.192 120.456 119.070 0.323 0.000 2.615 507 H HA 0.137 4.688 4.556 -0.010 0.000 0.363 507 H C 0.266 175.851 175.328 0.427 0.000 1.148 507 H CA 0.503 56.754 56.048 0.338 0.000 1.401 507 H CB 0.730 30.705 29.762 0.355 0.000 1.461 507 H HN 0.937 nan 8.280 nan 0.000 0.588 508 E N -1.633 118.825 120.200 0.430 0.000 3.680 508 E HA -0.237 4.107 4.350 -0.009 0.000 0.309 508 E C -0.133 176.681 176.600 0.357 0.000 0.793 508 E CA 0.817 57.468 56.400 0.419 0.000 1.083 508 E CB -1.116 28.919 29.700 0.559 0.000 1.548 508 E HN 0.703 nan 8.360 nan 0.000 0.456 509 A N 0.243 123.120 122.820 0.094 0.000 2.327 509 A HA 0.479 4.794 4.320 -0.009 0.000 0.255 509 A C 0.638 178.131 177.584 -0.150 0.000 1.099 509 A CA 0.364 52.071 52.037 -0.551 0.000 0.801 509 A CB 0.378 18.886 19.000 -0.821 0.000 1.062 509 A HN 0.085 nan 8.150 nan 0.000 0.496 510 T N 1.508 115.952 114.554 -0.184 0.000 2.933 510 T HA 0.268 4.612 4.350 -0.009 0.000 0.306 510 T C 0.630 175.275 174.700 -0.091 0.000 1.045 510 T CA 0.448 62.532 62.100 -0.026 0.000 1.143 510 T CB -0.133 68.857 68.868 0.205 0.000 1.003 510 T HN 0.740 nan 8.240 nan 0.000 0.540 511 R N 4.259 124.672 120.500 -0.145 0.000 2.643 511 R HA 0.318 4.653 4.340 -0.009 0.000 0.270 511 R C -2.516 173.815 176.300 0.050 0.000 1.061 511 R CA -1.278 54.806 56.100 -0.025 0.000 1.107 511 R CB -0.686 29.604 30.300 -0.017 0.000 0.999 511 R HN 0.297 nan 8.270 nan 0.000 0.460 512 P HA 0.097 nan 4.420 nan 0.000 0.274 512 P C -0.477 176.908 177.300 0.142 0.000 1.237 512 P CA -0.408 62.766 63.100 0.122 0.000 0.793 512 P CB 1.178 32.964 31.700 0.144 0.000 0.977 513 T N -4.252 110.356 114.554 0.090 0.000 3.541 513 T HA 0.453 4.798 4.350 -0.009 0.000 0.309 513 T C 0.880 175.584 174.700 0.007 0.000 0.973 513 T CA 0.192 62.289 62.100 -0.005 0.000 0.993 513 T CB -0.810 68.015 68.868 -0.072 0.000 1.206 513 T HN 0.700 nan 8.240 nan 0.000 0.489 514 G N 1.595 110.432 108.800 0.062 0.000 2.141 514 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.231 514 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.231 514 G C 0.704 175.630 174.900 0.043 0.000 0.984 514 G CA 0.152 45.280 45.100 0.047 0.000 0.660 514 G HN 0.602 nan 8.290 nan 0.000 0.525 515 I N 1.166 121.789 120.570 0.088 0.000 2.756 515 I HA -0.186 3.979 4.170 -0.009 0.000 0.262 515 I C 3.105 179.301 176.117 0.131 0.000 1.225 515 I CA 1.337 62.708 61.300 0.118 0.000 1.472 515 I CB -0.546 37.564 38.000 0.184 0.000 1.094 515 I HN 0.634 nan 8.210 nan 0.000 0.454 516 C N 0.489 119.875 119.300 0.142 0.000 2.403 516 C HA -0.179 4.275 4.460 -0.009 0.000 0.279 516 C C 2.892 177.853 174.990 -0.048 0.000 1.269 516 C CA 0.691 59.791 59.018 0.136 0.000 1.774 516 C CB -1.541 26.335 27.740 0.227 0.000 1.993 516 C HN 0.531 nan 8.230 nan 0.000 0.496 517 R N 1.450 121.899 120.500 -0.087 0.000 2.083 517 R HA -0.140 4.195 4.340 -0.009 0.000 0.237 517 R C 2.152 178.310 176.300 -0.237 0.000 1.137 517 R CA 2.428 58.423 56.100 -0.175 0.000 0.951 517 R CB -0.638 29.512 30.300 -0.250 0.000 0.851 517 R HN 0.643 nan 8.270 nan 0.000 0.434 518 T N -0.829 113.585 114.554 -0.233 0.000 2.812 518 T HA -0.086 4.259 4.350 -0.009 0.000 0.264 518 T C -0.108 174.205 174.700 -0.645 0.000 1.042 518 T CA 1.132 62.978 62.100 -0.423 0.000 1.140 518 T CB -0.072 68.555 68.868 -0.402 0.000 0.870 518 T HN 0.209 nan 8.240 nan 0.000 0.445 519 Y N 1.284 121.594 120.300 0.017 0.000 2.749 519 Y HA 0.330 4.874 4.550 -0.010 0.000 0.343 519 Y C -2.121 173.828 175.900 0.081 0.000 1.015 519 Y CA -3.061 55.076 58.100 0.061 0.000 1.270 519 Y CB 1.401 39.921 38.460 0.100 0.000 1.097 519 Y HN 0.048 nan 8.280 nan 0.000 0.571 520 P HA -0.079 nan 4.420 nan 0.000 0.242 520 P C 0.595 178.088 177.300 0.322 0.000 1.197 520 P CA 0.833 64.013 63.100 0.133 0.000 0.765 520 P CB 0.308 31.943 31.700 -0.107 0.000 0.936 521 N N 0.112 118.941 118.700 0.215 0.000 2.515 521 N HA -0.072 4.662 4.740 -0.009 0.000 0.185 521 N C 0.582 176.239 175.510 0.244 0.000 1.109 521 N CA 0.079 53.244 53.050 0.191 0.000 0.903 521 N CB -0.754 37.922 38.487 0.315 0.000 0.969 521 N HN 0.130 nan 8.380 nan 0.000 0.450 522 L N 2.392 123.798 121.223 0.306 0.000 2.448 522 L HA 0.214 4.548 4.340 -0.009 0.000 0.278 522 L C 1.073 178.130 176.870 0.312 0.000 1.201 522 L CA -0.207 54.800 54.840 0.279 0.000 1.036 522 L CB -0.308 41.923 42.059 0.286 0.000 1.325 522 L HN 0.219 nan 8.230 nan 0.000 0.441 523 I N 0.470 121.105 120.570 0.109 0.000 3.793 523 I HA 0.557 4.721 4.170 -0.009 0.000 0.315 523 I C 0.769 176.778 176.117 -0.180 0.000 1.275 523 I CA 0.141 61.324 61.300 -0.195 0.000 1.214 523 I CB -0.204 37.580 38.000 -0.360 0.000 1.018 523 I HN 0.549 nan 8.210 nan 0.000 0.439 524 G N 0.492 109.297 108.800 0.008 0.000 2.523 524 G HA2 0.406 4.360 3.960 -0.009 0.000 0.291 524 G HA3 0.406 4.360 3.960 -0.009 0.000 0.291 524 G C -2.017 172.952 174.900 0.115 0.000 1.450 524 G CA -0.681 44.444 45.100 0.041 0.000 0.790 524 G HN 0.085 nan 8.290 nan 0.000 0.496 525 N N -0.932 117.828 118.700 0.101 0.000 2.571 525 N HA 0.329 5.064 4.740 -0.009 0.000 0.273 525 N C 0.370 175.879 175.510 -0.002 0.000 1.340 525 N CA -0.604 52.503 53.050 0.096 0.000 0.789 525 N CB 3.128 41.663 38.487 0.081 0.000 1.514 525 N HN 0.689 nan 8.380 nan 0.000 0.499 526 E N 0.408 120.512 120.200 -0.159 0.000 2.046 526 E HA 0.107 4.451 4.350 -0.009 0.000 0.199 526 E C -0.363 176.220 176.600 -0.028 0.000 0.948 526 E CA 0.504 56.748 56.400 -0.259 0.000 0.876 526 E CB 0.043 29.298 29.700 -0.741 0.000 0.901 526 E HN 0.532 nan 8.360 nan 0.000 0.479 527 S N -0.332 115.382 115.700 0.023 0.000 3.698 527 S HA -0.143 4.321 4.470 -0.009 0.000 0.338 527 S C -0.404 174.246 174.600 0.083 0.000 1.089 527 S CA 0.427 58.670 58.200 0.072 0.000 0.991 527 S CB -1.831 61.394 63.200 0.041 0.000 0.909 527 S HN 0.724 nan 8.310 nan 0.000 0.485 528 A N 0.003 122.890 122.820 0.111 0.000 2.490 528 A HA 0.710 5.024 4.320 -0.009 0.000 0.292 528 A C -0.572 177.118 177.584 0.177 0.000 1.047 528 A CA -0.741 51.385 52.037 0.149 0.000 0.632 528 A CB 0.715 19.825 19.000 0.185 0.000 1.323 528 A HN 0.290 nan 8.150 nan 0.000 0.448 529 R N 0.523 121.157 120.500 0.222 0.000 2.288 529 R HA 0.444 4.778 4.340 -0.009 0.000 0.330 529 R C 0.558 177.119 176.300 0.434 0.000 1.069 529 R CA 0.808 57.005 56.100 0.161 0.000 0.941 529 R CB 0.310 30.570 30.300 -0.066 0.000 0.998 529 R HN 1.040 nan 8.270 nan 0.000 0.452 530 G N 1.121 110.120 108.800 0.332 0.000 2.583 530 G HA2 0.055 4.010 3.960 -0.009 0.000 0.280 530 G HA3 0.055 4.010 3.960 -0.009 0.000 0.280 530 G C 0.527 175.377 174.900 -0.082 0.000 1.376 530 G CA -0.384 44.773 45.100 0.096 0.000 1.043 530 G HN 0.537 nan 8.290 nan 0.000 0.538 531 T N 0.153 114.432 114.554 -0.459 0.000 2.867 531 T HA -0.099 4.245 4.350 -0.009 0.000 0.268 531 T C 2.227 176.985 174.700 0.097 0.000 1.057 531 T CA 1.808 63.758 62.100 -0.251 0.000 1.136 531 T CB -0.265 68.404 68.868 -0.331 0.000 0.874 531 T HN 0.772 nan 8.240 nan 0.000 0.466 532 E N 0.339 120.689 120.200 0.249 0.000 2.187 532 E HA -0.250 4.094 4.350 -0.009 0.000 0.199 532 E C 1.407 177.636 176.600 -0.617 0.000 1.004 532 E CA 1.503 57.898 56.400 -0.008 0.000 0.813 532 E CB -0.670 29.098 29.700 0.112 0.000 0.736 532 E HN 0.570 nan 8.360 nan 0.000 0.468 533 Y N 1.471 121.607 120.300 -0.273 0.000 2.571 533 Y HA -0.005 4.539 4.550 -0.010 0.000 0.294 533 Y C 1.976 177.787 175.900 -0.148 0.000 1.141 533 Y CA 0.889 58.861 58.100 -0.215 0.000 1.308 533 Y CB 0.242 38.751 38.460 0.081 0.000 1.002 533 Y HN 0.054 nan 8.280 nan 0.000 0.551 534 E N -0.633 119.578 120.200 0.019 0.000 2.338 534 E HA -0.132 4.212 4.350 -0.009 0.000 0.197 534 E C 2.024 178.645 176.600 0.035 0.000 1.007 534 E CA 1.209 57.648 56.400 0.065 0.000 0.849 534 E CB -0.135 29.636 29.700 0.117 0.000 0.774 534 E HN 0.498 nan 8.360 nan 0.000 0.506 535 S N -0.566 115.024 115.700 -0.183 0.000 2.517 535 S HA 0.042 4.506 4.470 -0.009 0.000 0.214 535 S C 1.008 175.548 174.600 -0.100 0.000 0.991 535 S CA -0.235 57.789 58.200 -0.293 0.000 0.906 535 S CB -0.091 62.685 63.200 -0.707 0.000 0.789 535 S HN 0.016 nan 8.310 nan 0.000 0.513 536 F N 1.951 121.877 119.950 -0.040 0.000 2.668 536 F HA 0.614 5.135 4.527 -0.009 0.000 0.297 536 F C 1.737 177.563 175.800 0.043 0.000 1.124 536 F CA -0.949 57.022 58.000 -0.047 0.000 1.353 536 F CB 0.107 39.014 39.000 -0.156 0.000 0.992 536 F HN 0.401 nan 8.300 nan 0.000 0.524 537 G N -1.001 107.909 108.800 0.183 0.000 2.480 537 G HA2 0.261 4.215 3.960 -0.009 0.000 0.193 537 G HA3 0.261 4.215 3.960 -0.009 0.000 0.193 537 G C 0.470 175.428 174.900 0.097 0.000 1.004 537 G CA -0.032 45.151 45.100 0.139 0.000 0.696 537 G HN 1.019 nan 8.290 nan 0.000 0.478 538 G N -0.480 108.375 108.800 0.093 0.000 2.576 538 G HA2 0.343 4.297 3.960 -0.009 0.000 0.686 538 G HA3 0.343 4.297 3.960 -0.009 0.000 0.686 538 G C -1.014 173.880 174.900 -0.011 0.000 1.242 538 G CA -0.045 45.068 45.100 0.021 0.000 0.819 538 G HN 0.858 nan 8.290 nan 0.000 0.655 539 N N 0.407 119.066 118.700 -0.069 0.000 2.489 539 N HA 0.435 5.169 4.740 -0.009 0.000 0.284 539 N C 0.403 175.769 175.510 -0.240 0.000 1.158 539 N CA -0.494 52.459 53.050 -0.162 0.000 0.965 539 N CB 1.217 39.624 38.487 -0.133 0.000 1.195 539 N HN 0.661 nan 8.380 nan 0.000 0.506 540 K N 0.334 120.563 120.400 -0.285 0.000 2.469 540 K HA 0.031 4.345 4.320 -0.009 0.000 0.274 540 K C 1.005 177.364 176.600 -0.400 0.000 0.983 540 K CA -0.233 55.801 56.287 -0.421 0.000 0.974 540 K CB 0.638 32.773 32.500 -0.608 0.000 0.913 540 K HN 0.209 nan 8.250 nan 0.000 0.493 541 V N 2.636 122.233 119.914 -0.528 0.000 2.392 541 V HA -0.270 3.844 4.120 -0.009 0.000 0.249 541 V C 1.606 177.615 176.094 -0.142 0.000 1.059 541 V CA 1.700 63.743 62.300 -0.428 0.000 1.051 541 V CB -0.785 30.765 31.823 -0.455 0.000 0.658 541 V HN 0.754 nan 8.190 nan 0.000 0.455 542 Y N -1.325 118.960 120.300 -0.026 0.000 2.471 542 Y HA 0.220 4.765 4.550 -0.010 0.000 0.286 542 Y C 2.020 177.943 175.900 0.038 0.000 1.188 542 Y CA -0.268 57.837 58.100 0.008 0.000 1.286 542 Y CB -1.710 36.767 38.460 0.028 0.000 1.072 542 Y HN 0.319 nan 8.280 nan 0.000 0.517 543 H N 2.227 121.438 119.070 0.235 0.000 2.289 543 H HA -0.192 4.358 4.556 -0.009 0.000 0.294 543 H C 2.007 177.349 175.328 0.023 0.000 1.095 543 H CA 2.949 59.115 56.048 0.196 0.000 1.256 543 H CB -0.478 29.366 29.762 0.138 0.000 1.359 543 H HN 0.466 nan 8.280 nan 0.000 0.487 544 T N -2.930 111.587 114.554 -0.061 0.000 3.160 544 T HA -0.066 4.279 4.350 -0.009 0.000 0.257 544 T C 1.693 176.262 174.700 -0.219 0.000 1.147 544 T CA 1.031 62.964 62.100 -0.280 0.000 1.064 544 T CB -0.625 68.074 68.868 -0.282 0.000 0.949 544 T HN 0.531 nan 8.240 nan 0.000 0.526 545 T N -1.430 113.053 114.554 -0.119 0.000 3.107 545 T HA 0.375 4.719 4.350 -0.009 0.000 0.249 545 T C 1.532 176.140 174.700 -0.154 0.000 1.096 545 T CA -0.203 61.824 62.100 -0.122 0.000 1.012 545 T CB -0.432 68.393 68.868 -0.071 0.000 0.977 545 T HN 0.476 nan 8.240 nan 0.000 0.527 546 I N -0.258 120.170 120.570 -0.237 0.000 3.565 546 I HA 0.235 4.400 4.170 -0.009 0.000 0.287 546 I C 2.122 177.988 176.117 -0.418 0.000 1.193 546 I CA 0.015 61.091 61.300 -0.374 0.000 1.402 546 I CB -0.006 37.653 38.000 -0.568 0.000 1.284 546 I HN 0.093 nan 8.210 nan 0.000 0.454 547 L N 1.565 122.513 121.223 -0.457 0.000 2.034 547 L HA -0.204 4.131 4.340 -0.009 0.000 0.217 547 L C -0.512 176.171 176.870 -0.312 0.000 1.077 547 L CA 1.994 56.604 54.840 -0.383 0.000 0.769 547 L CB -1.957 39.849 42.059 -0.421 0.000 0.890 547 L HN 0.210 nan 8.230 nan 0.000 0.435 548 P HA -0.145 nan 4.420 nan 0.000 0.222 548 P C 1.280 178.274 177.300 -0.509 0.000 1.147 548 P CA 1.347 64.194 63.100 -0.422 0.000 0.790 548 P CB -0.018 31.368 31.700 -0.524 0.000 0.780 549 F N -0.867 118.872 119.950 -0.352 0.000 2.615 549 F HA -0.004 4.518 4.527 -0.009 0.000 0.297 549 F C 2.049 177.660 175.800 -0.315 0.000 1.124 549 F CA 1.272 59.054 58.000 -0.364 0.000 1.451 549 F CB -0.920 37.799 39.000 -0.469 0.000 1.103 549 F HN 0.029 nan 8.300 nan 0.000 0.569 550 T N -2.897 111.566 114.554 -0.152 0.000 3.409 550 T HA 0.143 4.488 4.350 -0.009 0.000 0.188 550 T C 1.870 176.486 174.700 -0.141 0.000 0.929 550 T CA 0.048 62.065 62.100 -0.138 0.000 1.184 550 T CB -0.390 68.424 68.868 -0.091 0.000 1.570 550 T HN -0.141 nan 8.240 nan 0.000 0.367 551 R N 1.519 121.985 120.500 -0.056 0.000 2.119 551 R HA 0.096 4.431 4.340 -0.009 0.000 0.246 551 R C 2.259 178.537 176.300 -0.038 0.000 1.146 551 R CA 1.684 57.772 56.100 -0.019 0.000 0.962 551 R CB -1.647 28.674 30.300 0.035 0.000 0.863 551 R HN 0.645 nan 8.270 nan 0.000 0.442 552 L N 0.291 121.469 121.223 -0.076 0.000 2.465 552 L HA 0.058 4.393 4.340 -0.009 0.000 0.224 552 L C 0.232 177.098 176.870 -0.007 0.000 1.145 552 L CA -0.051 54.774 54.840 -0.026 0.000 0.834 552 L CB -0.129 41.900 42.059 -0.050 0.000 0.944 552 L HN -0.075 nan 8.230 nan 0.000 0.451 553 V N 1.426 121.301 119.914 -0.065 0.000 2.403 553 V HA 0.289 4.403 4.120 -0.009 0.000 0.265 553 V C 1.163 177.345 176.094 0.148 0.000 1.034 553 V CA 0.996 63.285 62.300 -0.018 0.000 1.036 553 V CB -0.034 31.733 31.823 -0.092 0.000 1.032 553 V HN 0.614 nan 8.190 nan 0.000 0.478 554 G N 3.256 112.144 108.800 0.148 0.000 2.380 554 G HA2 0.233 4.187 3.960 -0.009 0.000 0.197 554 G HA3 0.233 4.187 3.960 -0.009 0.000 0.197 554 G C 0.391 175.391 174.900 0.166 0.000 1.001 554 G CA -0.228 44.978 45.100 0.177 0.000 0.668 554 G HN 1.804 nan 8.290 nan 0.000 0.483 555 G N -0.508 108.401 108.800 0.181 0.000 2.347 555 G HA2 0.591 4.545 3.960 -0.009 0.000 0.303 555 G HA3 0.591 4.545 3.960 -0.009 0.000 0.303 555 G C -3.274 171.766 174.900 0.235 0.000 1.481 555 G CA 0.172 45.422 45.100 0.249 0.000 0.914 555 G HN 0.527 nan 8.290 nan 0.000 0.638 556 P HA 0.390 nan 4.420 nan 0.000 0.272 556 P C -0.350 176.991 177.300 0.068 0.000 1.240 556 P CA -0.239 62.950 63.100 0.149 0.000 0.791 556 P CB 0.994 32.697 31.700 0.003 0.000 0.978 557 M N 1.251 120.862 119.600 0.019 0.000 2.383 557 M HA 0.247 4.721 4.480 -0.009 0.000 0.325 557 M C -0.569 175.754 176.300 0.039 0.000 1.092 557 M CA -0.704 54.620 55.300 0.040 0.000 0.961 557 M CB 1.377 34.014 32.600 0.062 0.000 1.672 557 M HN 0.102 nan 8.290 nan 0.000 0.438 558 D N 2.895 123.332 120.400 0.061 0.000 2.551 558 D HA 0.012 4.647 4.640 -0.009 0.000 0.223 558 D C 0.111 176.478 176.300 0.111 0.000 1.144 558 D CA 0.333 54.396 54.000 0.104 0.000 1.025 558 D CB -0.045 40.881 40.800 0.210 0.000 1.085 558 D HN 0.555 nan 8.370 nan 0.000 0.506 559 Y N 2.721 123.001 120.300 -0.033 0.000 2.519 559 Y HA 0.003 4.547 4.550 -0.010 0.000 0.287 559 Y C 1.227 177.104 175.900 -0.038 0.000 1.128 559 Y CA 1.375 59.462 58.100 -0.023 0.000 1.282 559 Y CB -0.122 38.300 38.460 -0.065 0.000 1.027 559 Y HN 0.428 nan 8.280 nan 0.000 0.551 560 T N -0.531 113.951 114.554 -0.120 0.000 3.886 560 T HA -0.139 4.206 4.350 -0.009 0.000 0.371 560 T C -2.361 172.196 174.700 -0.239 0.000 0.760 560 T CA 0.215 62.145 62.100 -0.284 0.000 1.966 560 T CB -2.188 66.356 68.868 -0.540 0.000 1.793 560 T HN 0.353 nan 8.240 nan 0.000 0.798 561 P HA 0.522 nan 4.420 nan 0.000 0.277 561 P C 1.245 178.554 177.300 0.016 0.000 1.276 561 P CA 1.109 64.165 63.100 -0.074 0.000 0.788 561 P CB 0.076 31.642 31.700 -0.223 0.000 1.114 562 G N -0.931 107.960 108.800 0.153 0.000 2.167 562 G HA2 -0.121 3.833 3.960 -0.009 0.000 0.194 562 G HA3 -0.121 3.833 3.960 -0.009 0.000 0.194 562 G C -0.215 174.748 174.900 0.104 0.000 1.027 562 G CA -0.572 44.713 45.100 0.308 0.000 0.717 562 G HN 0.384 nan 8.290 nan 0.000 0.501 563 I N 0.971 121.547 120.570 0.010 0.000 2.352 563 I HA 0.423 4.588 4.170 -0.009 0.000 0.290 563 I C 1.016 177.256 176.117 0.206 0.000 1.036 563 I CA -0.761 60.462 61.300 -0.127 0.000 1.336 563 I CB 0.438 38.276 38.000 -0.269 0.000 1.407 563 I HN -0.038 nan 8.210 nan 0.000 0.497 564 F N 3.129 122.989 119.950 -0.151 0.000 2.437 564 F HA 0.097 4.617 4.527 -0.010 0.000 0.288 564 F C 1.419 177.135 175.800 -0.141 0.000 1.085 564 F CA 0.176 58.072 58.000 -0.173 0.000 1.430 564 F CB -0.130 38.765 39.000 -0.176 0.000 1.120 564 F HN 0.388 nan 8.300 nan 0.000 0.556 565 E N 0.759 121.060 120.200 0.169 0.000 1.963 565 E HA 0.131 4.475 4.350 -0.009 0.000 0.274 565 E C 0.868 177.593 176.600 0.208 0.000 1.061 565 E CA 0.017 56.542 56.400 0.209 0.000 0.847 565 E CB 0.401 30.240 29.700 0.231 0.000 1.083 565 E HN 0.241 nan 8.360 nan 0.000 0.402 566 T N 0.735 115.397 114.554 0.180 0.000 3.113 566 T HA 0.006 4.351 4.350 -0.009 0.000 0.256 566 T C 0.427 175.151 174.700 0.041 0.000 1.131 566 T CA 0.231 62.398 62.100 0.112 0.000 1.074 566 T CB -0.242 68.656 68.868 0.051 0.000 0.944 566 T HN 0.399 nan 8.240 nan 0.000 0.516 567 H N 0.545 119.710 119.070 0.159 0.000 2.782 567 H HA 0.265 4.815 4.556 -0.010 0.000 0.285 567 H C 0.693 176.092 175.328 0.119 0.000 1.093 567 H CA -0.721 55.406 56.048 0.131 0.000 1.410 567 H CB 0.844 30.666 29.762 0.100 0.000 1.439 567 H HN 0.276 nan 8.280 nan 0.000 0.469 568 C N 2.619 122.016 119.300 0.161 0.000 2.432 568 C HA -0.150 4.305 4.460 -0.009 0.000 0.282 568 C C 2.280 177.284 174.990 0.024 0.000 1.388 568 C CA 0.859 59.913 59.018 0.060 0.000 1.777 568 C CB -0.957 26.756 27.740 -0.044 0.000 1.882 568 C HN 0.823 nan 8.230 nan 0.000 0.520 569 N N 1.385 120.130 118.700 0.074 0.000 2.520 569 N HA -0.122 4.613 4.740 -0.009 0.000 0.185 569 N C 1.173 176.701 175.510 0.030 0.000 1.068 569 N CA 1.019 54.092 53.050 0.039 0.000 0.911 569 N CB -0.624 37.896 38.487 0.055 0.000 0.961 569 N HN 0.473 nan 8.380 nan 0.000 0.446 570 K N -0.645 119.793 120.400 0.063 0.000 2.288 570 K HA 0.144 4.458 4.320 -0.009 0.000 0.201 570 K C 1.522 178.129 176.600 0.012 0.000 1.048 570 K CA 0.685 57.000 56.287 0.046 0.000 0.956 570 K CB 0.018 32.569 32.500 0.086 0.000 0.746 570 K HN 0.213 nan 8.250 nan 0.000 0.461 571 M N 0.252 119.844 119.600 -0.015 0.000 2.299 571 M HA 0.003 4.478 4.480 -0.009 0.000 0.264 571 M C 0.493 176.729 176.300 -0.107 0.000 1.095 571 M CA 0.905 56.157 55.300 -0.080 0.000 1.165 571 M CB -0.530 31.961 32.600 -0.181 0.000 1.349 571 M HN -0.019 nan 8.290 nan 0.000 0.446 572 N N 0.747 119.383 118.700 -0.108 0.000 2.480 572 N HA 0.247 4.981 4.740 -0.009 0.000 0.289 572 N C -2.362 173.113 175.510 -0.059 0.000 1.073 572 N CA -1.852 51.138 53.050 -0.099 0.000 0.885 572 N CB 2.022 40.425 38.487 -0.139 0.000 1.421 572 N HN -0.201 nan 8.380 nan 0.000 0.503 573 P HA -0.056 nan 4.420 nan 0.000 0.222 573 P C 0.630 177.919 177.300 -0.019 0.000 1.147 573 P CA 0.810 63.896 63.100 -0.023 0.000 0.790 573 P CB 0.252 31.939 31.700 -0.021 0.000 0.780 574 A N -1.050 121.752 122.820 -0.030 0.000 2.208 574 A HA -0.016 4.299 4.320 -0.009 0.000 0.209 574 A C 1.230 178.802 177.584 -0.020 0.000 1.161 574 A CA 0.210 52.233 52.037 -0.023 0.000 0.782 574 A CB -0.885 18.098 19.000 -0.028 0.000 0.816 574 A HN 0.109 nan 8.150 nan 0.000 0.477 575 N N 1.299 119.981 118.700 -0.030 0.000 2.462 575 N HA 0.089 4.823 4.740 -0.009 0.000 0.242 575 N C -0.056 175.458 175.510 0.007 0.000 1.010 575 N CA -0.207 52.828 53.050 -0.025 0.000 0.939 575 N CB 0.163 38.605 38.487 -0.076 0.000 1.127 575 N HN 0.539 nan 8.380 nan 0.000 0.509 576 N N 0.887 119.605 118.700 0.030 0.000 2.314 576 N HA 0.002 4.736 4.740 -0.009 0.000 0.200 576 N C 0.117 175.671 175.510 0.074 0.000 1.135 576 N CA -0.570 52.515 53.050 0.059 0.000 0.835 576 N CB 0.376 38.898 38.487 0.059 0.000 0.989 576 N HN 0.142 nan 8.380 nan 0.000 0.478 577 S N 0.704 116.439 115.700 0.058 0.000 2.572 577 S HA -0.011 4.454 4.470 -0.009 0.000 0.279 577 S C -0.401 174.244 174.600 0.076 0.000 1.341 577 S CA -0.446 57.795 58.200 0.069 0.000 1.043 577 S CB 0.880 64.111 63.200 0.052 0.000 0.887 577 S HN 0.486 nan 8.310 nan 0.000 0.516 578 Q N 3.300 123.152 119.800 0.087 0.000 2.304 578 Q HA 0.454 4.788 4.340 -0.009 0.000 0.270 578 Q C -1.515 174.541 176.000 0.094 0.000 1.035 578 Q CA -0.827 55.013 55.803 0.063 0.000 0.781 578 Q CB 1.503 30.275 28.738 0.056 0.000 1.261 578 Q HN 0.537 nan 8.270 nan 0.000 0.444 579 V N 5.038 125.006 119.914 0.091 0.000 2.493 579 V HA 0.055 4.169 4.120 -0.009 0.000 0.292 579 V C 0.525 176.660 176.094 0.070 0.000 1.016 579 V CA 0.105 62.456 62.300 0.085 0.000 1.097 579 V CB 0.152 32.037 31.823 0.103 0.000 0.947 579 V HN 0.697 nan 8.190 nan 0.000 0.479 580 R N 3.579 124.013 120.500 -0.110 0.000 4.154 580 R HA 0.339 4.674 4.340 -0.009 0.000 0.186 580 R C 0.086 176.279 176.300 -0.178 0.000 1.750 580 R CA 0.171 56.009 56.100 -0.437 0.000 1.431 580 R CB -0.229 29.460 30.300 -1.019 0.000 1.383 580 R HN 0.610 nan 8.270 nan 0.000 0.788 581 S N 0.009 115.780 115.700 0.119 0.000 2.570 581 S HA 0.388 4.852 4.470 -0.009 0.000 0.270 581 S C -0.394 174.333 174.600 0.211 0.000 1.149 581 S CA -0.595 57.693 58.200 0.147 0.000 0.837 581 S CB 1.677 64.937 63.200 0.100 0.000 1.124 581 S HN 0.505 nan 8.310 nan 0.000 0.465 582 T N 0.893 115.550 114.554 0.172 0.000 2.874 582 T HA 0.511 4.856 4.350 -0.009 0.000 0.281 582 T C 1.708 176.440 174.700 0.053 0.000 0.994 582 T CA -0.715 61.457 62.100 0.121 0.000 1.015 582 T CB 0.343 69.284 68.868 0.121 0.000 1.028 582 T HN 0.534 nan 8.240 nan 0.000 0.523 583 I N 0.983 121.536 120.570 -0.029 0.000 2.208 583 I HA -0.156 4.008 4.170 -0.009 0.000 0.245 583 I C 2.963 178.995 176.117 -0.141 0.000 1.097 583 I CA 1.667 62.849 61.300 -0.197 0.000 1.363 583 I CB -0.772 36.909 38.000 -0.532 0.000 1.051 583 I HN 0.893 nan 8.210 nan 0.000 0.413 584 A N 0.417 123.204 122.820 -0.055 0.000 1.972 584 A HA -0.219 4.095 4.320 -0.009 0.000 0.219 584 A C 2.439 180.023 177.584 -0.000 0.000 1.169 584 A CA 1.258 53.288 52.037 -0.012 0.000 0.635 584 A CB -0.543 18.511 19.000 0.090 0.000 0.810 584 A HN 0.282 nan 8.150 nan 0.000 0.446 585 R N -0.586 119.929 120.500 0.024 0.000 2.115 585 R HA -0.113 4.221 4.340 -0.009 0.000 0.230 585 R C 1.972 178.296 176.300 0.040 0.000 1.111 585 R CA 1.375 57.482 56.100 0.012 0.000 0.976 585 R CB -0.307 30.011 30.300 0.031 0.000 0.870 585 R HN 0.539 nan 8.270 nan 0.000 0.445 586 Q N 0.637 120.493 119.800 0.093 0.000 2.084 586 Q HA -0.127 4.208 4.340 -0.009 0.000 0.202 586 Q C 2.318 178.483 176.000 0.275 0.000 0.978 586 Q CA 1.192 57.103 55.803 0.180 0.000 0.844 586 Q CB -0.278 28.624 28.738 0.273 0.000 0.898 586 Q HN 0.397 nan 8.270 nan 0.000 0.426 587 L N 0.028 121.390 121.223 0.232 0.000 2.046 587 L HA -0.169 4.165 4.340 -0.009 0.000 0.208 587 L C 2.478 179.472 176.870 0.206 0.000 1.077 587 L CA 1.108 56.099 54.840 0.252 0.000 0.747 587 L CB -0.755 41.220 42.059 -0.140 0.000 0.896 587 L HN 0.114 nan 8.230 nan 0.000 0.432 588 A N 0.316 123.140 122.820 0.007 0.000 1.978 588 A HA -0.171 4.144 4.320 -0.009 0.000 0.220 588 A C 2.246 179.848 177.584 0.031 0.000 1.170 588 A CA 1.386 53.398 52.037 -0.042 0.000 0.636 588 A CB -0.729 18.193 19.000 -0.130 0.000 0.810 588 A HN 0.399 nan 8.150 nan 0.000 0.448 589 L N -1.972 119.255 121.223 0.006 0.000 2.187 589 L HA -0.220 4.114 4.340 -0.009 0.000 0.213 589 L C 2.236 179.004 176.870 -0.170 0.000 1.100 589 L CA 1.130 55.896 54.840 -0.123 0.000 0.765 589 L CB -0.742 41.213 42.059 -0.173 0.000 0.904 589 L HN 0.487 nan 8.230 nan 0.000 0.437 590 Y N -0.925 119.449 120.300 0.122 0.000 2.483 590 Y HA -0.154 4.391 4.550 -0.009 0.000 0.291 590 Y C 2.195 178.189 175.900 0.157 0.000 1.143 590 Y CA 0.699 58.884 58.100 0.141 0.000 1.289 590 Y CB -0.298 38.263 38.460 0.170 0.000 0.983 590 Y HN -0.030 nan 8.280 nan 0.000 0.556 591 V N -2.041 118.003 119.914 0.216 0.000 3.048 591 V HA -0.079 4.035 4.120 -0.009 0.000 0.241 591 V C 2.049 178.114 176.094 -0.048 0.000 1.129 591 V CA 1.507 63.849 62.300 0.070 0.000 1.128 591 V CB -0.292 31.587 31.823 0.093 0.000 0.849 591 V HN 0.436 nan 8.190 nan 0.000 0.475 592 T N -2.982 111.533 114.554 -0.064 0.000 3.065 592 T HA 0.177 4.521 4.350 -0.009 0.000 0.252 592 T C 0.823 175.436 174.700 -0.145 0.000 1.099 592 T CA 0.326 62.354 62.100 -0.120 0.000 1.063 592 T CB -0.039 68.741 68.868 -0.146 0.000 0.948 592 T HN 0.118 nan 8.240 nan 0.000 0.506 593 M N 2.645 122.159 119.600 -0.143 0.000 2.628 593 M HA 0.350 4.824 4.480 -0.009 0.000 0.327 593 M C -0.797 175.459 176.300 -0.072 0.000 1.223 593 M CA -1.695 53.506 55.300 -0.164 0.000 1.221 593 M CB -0.356 32.084 32.600 -0.267 0.000 1.202 593 M HN 0.325 nan 8.290 nan 0.000 0.473 594 Y N 1.963 122.218 120.300 -0.075 0.000 2.811 594 Y HA 0.187 4.731 4.550 -0.010 0.000 0.334 594 Y C 0.139 176.071 175.900 0.053 0.000 1.247 594 Y CA 0.916 59.025 58.100 0.016 0.000 1.526 594 Y CB 0.484 38.958 38.460 0.023 0.000 1.284 594 Y HN 0.685 nan 8.280 nan 0.000 0.586 595 S N 6.721 121.694 115.700 -1.211 0.000 2.602 595 S HA 0.268 4.732 4.470 -0.009 0.000 0.301 595 S C -2.619 171.539 174.600 -0.736 0.000 1.091 595 S CA -0.824 56.794 58.200 -0.970 0.000 0.895 595 S CB 1.430 64.400 63.200 -0.383 0.000 1.090 595 S HN 0.508 nan 8.310 nan 0.000 0.449 596 P HA 0.184 nan 4.420 nan 0.000 0.242 596 P C -0.016 177.058 177.300 -0.376 0.000 1.197 596 P CA 0.167 62.978 63.100 -0.483 0.000 0.765 596 P CB -0.107 31.117 31.700 -0.794 0.000 0.936 597 L N 0.582 121.621 121.223 -0.306 0.000 2.372 597 L HA 0.463 4.797 4.340 -0.009 0.000 0.273 597 L C -1.096 175.787 176.870 0.023 0.000 0.989 597 L CA -0.289 54.472 54.840 -0.133 0.000 0.841 597 L CB 1.445 43.412 42.059 -0.154 0.000 1.225 597 L HN -0.254 nan 8.230 nan 0.000 0.414 598 Q N 5.896 125.782 119.800 0.143 0.000 2.292 598 Q HA 0.388 4.722 4.340 -0.009 0.000 0.270 598 Q C -1.077 174.998 176.000 0.126 0.000 1.024 598 Q CA -0.348 55.537 55.803 0.137 0.000 0.768 598 Q CB 2.833 31.668 28.738 0.161 0.000 1.250 598 Q HN 0.763 nan 8.270 nan 0.000 0.447 599 M N 1.472 120.984 119.600 -0.147 0.000 2.277 599 M HA 0.540 5.015 4.480 -0.009 0.000 0.350 599 M C -0.643 175.620 176.300 -0.062 0.000 1.180 599 M CA -0.417 54.525 55.300 -0.597 0.000 1.103 599 M CB 1.169 33.161 32.600 -1.013 0.000 1.577 599 M HN 0.703 nan 8.290 nan 0.000 0.459 600 A N 3.638 126.455 122.820 -0.004 0.000 2.444 600 A HA 0.619 4.933 4.320 -0.009 0.000 0.332 600 A C 0.507 178.125 177.584 0.057 0.000 1.430 600 A CA -0.341 51.780 52.037 0.141 0.000 0.975 600 A CB -0.003 19.066 19.000 0.115 0.000 1.147 600 A HN 1.016 nan 8.150 nan 0.000 0.524 601 A N 1.863 124.683 122.820 0.000 0.000 2.169 601 A HA 0.120 4.435 4.320 -0.009 0.000 0.212 601 A C 0.949 178.450 177.584 -0.137 0.000 1.153 601 A CA 0.464 52.442 52.037 -0.099 0.000 0.756 601 A CB -0.109 18.779 19.000 -0.187 0.000 0.813 601 A HN 0.690 nan 8.150 nan 0.000 0.471 602 D N 0.114 120.357 120.400 -0.262 0.000 2.377 602 D HA 0.322 4.956 4.640 -0.009 0.000 0.245 602 D C 0.549 176.611 176.300 -0.397 0.000 1.196 602 D CA -0.393 53.233 54.000 -0.624 0.000 0.962 602 D CB 0.615 40.757 40.800 -1.097 0.000 1.127 602 D HN 0.389 nan 8.370 nan 0.000 0.471 603 I N -1.700 118.684 120.570 -0.309 0.000 2.720 603 I HA 0.226 4.390 4.170 -0.009 0.000 0.287 603 I C -1.833 173.938 176.117 -0.576 0.000 1.090 603 I CA -1.478 59.653 61.300 -0.281 0.000 1.384 603 I CB 0.753 38.686 38.000 -0.112 0.000 1.420 603 I HN 0.114 nan 8.210 nan 0.000 0.575 604 P HA -0.230 nan 4.420 nan 0.000 0.216 604 P C 1.266 178.175 177.300 -0.653 0.000 1.153 604 P CA 1.990 64.389 63.100 -1.168 0.000 0.858 604 P CB -0.037 30.836 31.700 -1.378 0.000 0.789 605 E N -0.887 119.064 120.200 -0.414 0.000 2.204 605 E HA -0.205 4.139 4.350 -0.009 0.000 0.195 605 E C 1.570 178.071 176.600 -0.166 0.000 0.990 605 E CA 1.164 57.432 56.400 -0.219 0.000 0.821 605 E CB -0.826 28.784 29.700 -0.151 0.000 0.750 605 E HN 0.150 nan 8.360 nan 0.000 0.477 606 N N -0.060 118.496 118.700 -0.240 0.000 2.250 606 N HA -0.091 4.643 4.740 -0.009 0.000 0.181 606 N C 1.295 176.778 175.510 -0.045 0.000 1.017 606 N CA 1.005 53.978 53.050 -0.128 0.000 0.866 606 N CB -0.354 38.024 38.487 -0.182 0.000 0.985 606 N HN 0.273 nan 8.380 nan 0.000 0.429 607 Y N 1.780 121.949 120.300 -0.218 0.000 2.274 607 Y HA -0.042 4.502 4.550 -0.009 0.000 0.290 607 Y C 2.113 177.963 175.900 -0.083 0.000 1.145 607 Y CA 0.675 58.583 58.100 -0.320 0.000 1.203 607 Y CB -0.401 37.467 38.460 -0.988 0.000 0.984 607 Y HN 0.183 nan 8.280 nan 0.000 0.533 608 E N -0.486 119.746 120.200 0.054 0.000 2.268 608 E HA -0.170 4.174 4.350 -0.009 0.000 0.195 608 E C 1.970 178.596 176.600 0.043 0.000 0.995 608 E CA 0.527 56.978 56.400 0.086 0.000 0.836 608 E CB -0.049 29.690 29.700 0.064 0.000 0.763 608 E HN 0.279 nan 8.360 nan 0.000 0.491 609 R N -0.642 119.845 120.500 -0.022 0.000 2.275 609 R HA 0.033 4.367 4.340 -0.009 0.000 0.199 609 R C 0.010 176.017 176.300 -0.489 0.000 0.989 609 R CA 0.659 56.577 56.100 -0.303 0.000 1.016 609 R CB 0.355 30.367 30.300 -0.480 0.000 0.918 609 R HN 0.028 nan 8.270 nan 0.000 0.473 610 F N -1.098 119.026 119.950 0.290 0.000 2.576 610 F HA 0.247 4.768 4.527 -0.010 0.000 0.365 610 F C 0.732 176.784 175.800 0.421 0.000 1.506 610 F CA -0.439 57.782 58.000 0.368 0.000 1.113 610 F CB 0.720 39.939 39.000 0.365 0.000 1.293 610 F HN -0.174 nan 8.300 nan 0.000 0.540 611 M N 0.355 120.209 119.600 0.423 0.000 2.394 611 M HA -0.105 4.369 4.480 -0.009 0.000 0.264 611 M C 1.850 178.406 176.300 0.426 0.000 1.073 611 M CA 1.147 56.693 55.300 0.409 0.000 1.111 611 M CB -0.672 32.091 32.600 0.271 0.000 1.401 611 M HN 0.366 nan 8.290 nan 0.000 0.448 612 D N 0.377 121.019 120.400 0.404 0.000 2.117 612 D HA -0.102 4.532 4.640 -0.009 0.000 0.198 612 D C 1.740 178.316 176.300 0.460 0.000 0.982 612 D CA 1.643 55.878 54.000 0.391 0.000 0.828 612 D CB -0.594 40.420 40.800 0.358 0.000 0.967 612 D HN 0.248 nan 8.370 nan 0.000 0.464 613 A N -0.105 122.957 122.820 0.403 0.000 1.968 613 A HA -0.011 4.303 4.320 -0.009 0.000 0.217 613 A C 2.002 179.815 177.584 0.382 0.000 1.169 613 A CA 0.782 52.944 52.037 0.207 0.000 0.638 613 A CB -1.179 17.489 19.000 -0.554 0.000 0.812 613 A HN 0.217 nan 8.150 nan 0.000 0.446 614 F N 0.900 121.093 119.950 0.405 0.000 2.250 614 F HA -0.210 4.312 4.527 -0.009 0.000 0.301 614 F C 2.227 178.060 175.800 0.056 0.000 1.077 614 F CA 1.887 60.036 58.000 0.249 0.000 1.348 614 F CB -0.378 38.726 39.000 0.173 0.000 1.040 614 F HN 0.341 nan 8.300 nan 0.000 0.509 615 Q N -0.303 119.572 119.800 0.125 0.000 2.181 615 Q HA -0.261 4.073 4.340 -0.009 0.000 0.205 615 Q C 2.078 178.002 176.000 -0.128 0.000 0.980 615 Q CA 1.998 57.807 55.803 0.010 0.000 0.862 615 Q CB -0.907 27.968 28.738 0.228 0.000 0.905 615 Q HN 0.491 nan 8.270 nan 0.000 0.429 616 F N -0.205 119.542 119.950 -0.339 0.000 2.171 616 F HA -0.113 4.408 4.527 -0.009 0.000 0.300 616 F C 1.598 177.111 175.800 -0.479 0.000 1.090 616 F CA 1.274 58.981 58.000 -0.488 0.000 1.293 616 F CB -0.071 38.361 39.000 -0.947 0.000 1.013 616 F HN 0.107 nan 8.300 nan 0.000 0.486 617 I N 0.086 120.304 120.570 -0.587 0.000 2.252 617 I HA -0.297 3.868 4.170 -0.009 0.000 0.245 617 I C 2.242 177.776 176.117 -0.972 0.000 1.102 617 I CA 1.344 62.094 61.300 -0.917 0.000 1.385 617 I CB -0.553 36.901 38.000 -0.912 0.000 1.064 617 I HN 0.082 nan 8.210 nan 0.000 0.414 618 K N 0.676 120.512 120.400 -0.939 0.000 2.063 618 K HA -0.190 4.124 4.320 -0.009 0.000 0.208 618 K C 1.634 177.875 176.600 -0.598 0.000 1.048 618 K CA 1.658 57.480 56.287 -0.774 0.000 0.928 618 K CB -0.176 31.989 32.500 -0.558 0.000 0.713 618 K HN 0.274 nan 8.250 nan 0.000 0.442 619 D N 0.508 120.602 120.400 -0.511 0.000 2.162 619 D HA -0.055 4.579 4.640 -0.009 0.000 0.203 619 D C 0.576 176.520 176.300 -0.593 0.000 0.967 619 D CA 0.308 54.082 54.000 -0.376 0.000 0.840 619 D CB -0.233 40.485 40.800 -0.136 0.000 0.972 619 D HN -0.097 nan 8.370 nan 0.000 0.482 620 V N 0.975 120.332 119.914 -0.927 0.000 2.694 620 V HA 0.234 4.348 4.120 -0.009 0.000 0.306 620 V C 0.426 176.006 176.094 -0.856 0.000 1.054 620 V CA -0.327 61.260 62.300 -1.189 0.000 1.161 620 V CB 0.609 31.819 31.823 -1.023 0.000 0.916 620 V HN 0.187 nan 8.190 nan 0.000 0.490 621 A N 5.949 128.201 122.820 -0.946 0.000 2.249 621 A HA 0.623 4.938 4.320 -0.009 0.000 0.281 621 A C 0.578 177.737 177.584 -0.710 0.000 1.127 621 A CA -0.283 51.275 52.037 -0.799 0.000 0.833 621 A CB 0.552 18.984 19.000 -0.947 0.000 1.140 621 A HN 0.942 nan 8.150 nan 0.000 0.502 622 L N -1.337 119.448 121.223 -0.730 0.000 2.920 622 L HA 0.322 4.656 4.340 -0.009 0.000 0.257 622 L C -0.347 176.168 176.870 -0.591 0.000 1.150 622 L CA 0.227 54.787 54.840 -0.466 0.000 0.959 622 L CB 0.424 42.295 42.059 -0.312 0.000 1.321 622 L HN 0.666 nan 8.230 nan 0.000 0.555 623 D N -1.060 118.689 120.400 -1.086 0.000 2.859 623 D HA 0.412 5.047 4.640 -0.009 0.000 0.223 623 D C -1.954 173.772 176.300 -0.956 0.000 1.218 623 D CA -0.167 53.406 54.000 -0.711 0.000 0.850 623 D CB 1.695 42.325 40.800 -0.283 0.000 1.656 623 D HN -0.151 nan 8.370 nan 0.000 0.484 624 W N 1.618 122.923 121.300 0.008 0.000 3.022 624 W HA 0.368 5.023 4.660 -0.010 0.000 0.335 624 W C 0.550 176.996 176.519 -0.121 0.000 1.133 624 W CA -0.594 56.704 57.345 -0.079 0.000 1.219 624 W CB 1.592 30.997 29.460 -0.090 0.000 1.409 624 W HN 0.174 nan 8.180 nan 0.000 0.507 625 D N 0.695 121.129 120.400 0.056 0.000 2.301 625 D HA 0.037 4.672 4.640 -0.009 0.000 0.206 625 D C -0.161 176.099 176.300 -0.067 0.000 0.979 625 D CA 1.123 55.100 54.000 -0.037 0.000 0.874 625 D CB 0.659 41.413 40.800 -0.077 0.000 0.968 625 D HN 0.465 nan 8.370 nan 0.000 0.510 626 E N -0.890 119.246 120.200 -0.107 0.000 2.366 626 E HA 0.404 4.748 4.350 -0.009 0.000 0.278 626 E C -1.135 175.338 176.600 -0.211 0.000 0.923 626 E CA -0.499 55.812 56.400 -0.148 0.000 0.761 626 E CB 2.544 32.152 29.700 -0.154 0.000 1.231 626 E HN -0.249 nan 8.360 nan 0.000 0.443 627 T N 1.897 116.310 114.554 -0.235 0.000 2.848 627 T HA 0.432 4.776 4.350 -0.009 0.000 0.285 627 T C -0.943 173.495 174.700 -0.437 0.000 0.995 627 T CA -0.857 60.992 62.100 -0.419 0.000 0.970 627 T CB 0.760 69.262 68.868 -0.611 0.000 0.976 627 T HN 0.226 nan 8.240 nan 0.000 0.441 628 N N 2.102 120.533 118.700 -0.448 0.000 2.443 628 N HA 0.338 5.072 4.740 -0.009 0.000 0.269 628 N C -1.430 173.765 175.510 -0.526 0.000 0.985 628 N CA -0.537 52.264 53.050 -0.414 0.000 0.921 628 N CB 0.910 39.168 38.487 -0.382 0.000 1.195 628 N HN 0.511 nan 8.380 nan 0.000 0.492 629 Y N 2.306 122.504 120.300 -0.170 0.000 2.504 629 Y HA 0.203 4.748 4.550 -0.009 0.000 0.351 629 Y C 1.612 177.430 175.900 -0.136 0.000 0.988 629 Y CA -0.357 57.641 58.100 -0.169 0.000 1.239 629 Y CB 0.625 38.981 38.460 -0.172 0.000 1.128 629 Y HN 0.445 nan 8.280 nan 0.000 0.525 630 L N 1.593 122.794 121.223 -0.038 0.000 2.127 630 L HA 0.096 4.430 4.340 -0.009 0.000 0.203 630 L C 0.264 177.152 176.870 0.031 0.000 1.080 630 L CA 1.077 55.893 54.840 -0.040 0.000 0.768 630 L CB 0.085 42.096 42.059 -0.079 0.000 0.924 630 L HN 0.517 nan 8.230 nan 0.000 0.444 631 E N -0.920 119.319 120.200 0.065 0.000 2.331 631 E HA 0.693 5.038 4.350 -0.009 0.000 0.275 631 E C -1.279 175.400 176.600 0.131 0.000 0.895 631 E CA -0.534 55.954 56.400 0.147 0.000 0.753 631 E CB 2.669 32.483 29.700 0.189 0.000 1.216 631 E HN 0.081 nan 8.360 nan 0.000 0.434 632 A N 2.428 125.301 122.820 0.088 0.000 2.491 632 A HA 0.577 4.892 4.320 -0.009 0.000 0.293 632 A C -1.532 175.863 177.584 -0.314 0.000 1.047 632 A CA -0.571 51.421 52.037 -0.074 0.000 0.735 632 A CB 1.720 20.716 19.000 -0.008 0.000 1.281 632 A HN 0.515 nan 8.150 nan 0.000 0.398 633 E N 3.105 122.907 120.200 -0.663 0.000 2.294 633 E HA 0.557 4.901 4.350 -0.009 0.000 0.272 633 E C -3.004 173.196 176.600 -0.668 0.000 0.896 633 E CA -1.801 54.149 56.400 -0.750 0.000 0.802 633 E CB 2.663 31.796 29.700 -0.946 0.000 1.267 633 E HN 0.364 nan 8.360 nan 0.000 0.406 634 P HA 0.170 nan 4.420 nan 0.000 0.268 634 P C 0.695 177.635 177.300 -0.599 0.000 1.204 634 P CA 1.120 63.599 63.100 -1.035 0.000 0.768 634 P CB 1.030 31.539 31.700 -1.985 0.000 0.842 635 G N 2.882 111.437 108.800 -0.408 0.000 2.225 635 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.254 635 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.254 635 G C 0.709 175.560 174.900 -0.081 0.000 0.988 635 G CA 0.434 45.401 45.100 -0.222 0.000 0.625 635 G HN 0.557 nan 8.290 nan 0.000 0.527 636 E N -1.759 118.351 120.200 -0.149 0.000 2.629 636 E HA 0.406 4.750 4.350 -0.009 0.000 0.197 636 E C 0.295 176.902 176.600 0.012 0.000 0.955 636 E CA 0.646 57.017 56.400 -0.048 0.000 1.191 636 E CB 0.735 30.369 29.700 -0.109 0.000 1.175 636 E HN 0.840 nan 8.360 nan 0.000 0.501 637 Y N -0.941 119.273 120.300 -0.143 0.000 2.565 637 Y HA 0.603 5.147 4.550 -0.010 0.000 0.330 637 Y C -1.398 174.381 175.900 -0.202 0.000 1.150 637 Y CA -1.188 56.767 58.100 -0.240 0.000 1.055 637 Y CB 0.956 39.058 38.460 -0.597 0.000 1.337 637 Y HN -0.185 nan 8.280 nan 0.000 0.457 638 I N 2.540 123.087 120.570 -0.037 0.000 2.534 638 I HA 0.529 4.693 4.170 -0.009 0.000 0.288 638 I C -1.128 174.949 176.117 -0.066 0.000 1.077 638 I CA -0.682 60.576 61.300 -0.071 0.000 1.051 638 I CB 2.681 40.585 38.000 -0.160 0.000 1.234 638 I HN 0.795 nan 8.210 nan 0.000 0.425 639 T N 6.911 121.449 114.554 -0.025 0.000 2.840 639 T HA 0.677 5.021 4.350 -0.009 0.000 0.287 639 T C -0.450 174.216 174.700 -0.056 0.000 0.991 639 T CA -0.371 61.701 62.100 -0.046 0.000 0.964 639 T CB 1.351 70.233 68.868 0.023 0.000 0.954 639 T HN 0.265 nan 8.240 nan 0.000 0.438 640 I N 2.115 122.627 120.570 -0.096 0.000 2.619 640 I HA 0.710 4.874 4.170 -0.009 0.000 0.292 640 I C -0.377 175.634 176.117 -0.177 0.000 1.100 640 I CA -1.220 59.972 61.300 -0.179 0.000 1.043 640 I CB 2.038 39.906 38.000 -0.219 0.000 1.239 640 I HN 0.684 nan 8.210 nan 0.000 0.420 641 A N 6.508 129.167 122.820 -0.269 0.000 2.331 641 A HA 0.896 5.210 4.320 -0.009 0.000 0.320 641 A C -0.635 176.863 177.584 -0.144 0.000 1.138 641 A CA -0.618 51.320 52.037 -0.165 0.000 0.790 641 A CB 1.094 19.804 19.000 -0.484 0.000 1.206 641 A HN 0.788 nan 8.150 nan 0.000 0.470 642 R N 1.277 121.736 120.500 -0.068 0.000 2.686 642 R HA 0.455 4.789 4.340 -0.009 0.000 0.283 642 R C -0.921 175.279 176.300 -0.166 0.000 0.978 642 R CA -0.830 55.063 56.100 -0.345 0.000 0.897 642 R CB 2.635 32.180 30.300 -1.257 0.000 1.192 642 R HN 0.701 nan 8.270 nan 0.000 0.457 643 K N 1.881 121.948 120.400 -0.555 0.000 2.253 643 K HA 0.380 4.694 4.320 -0.009 0.000 0.277 643 K C -0.407 176.222 176.600 0.048 0.000 1.053 643 K CA -0.282 55.553 56.287 -0.752 0.000 0.892 643 K CB 1.288 32.941 32.500 -1.412 0.000 1.102 643 K HN 0.754 nan 8.250 nan 0.000 0.469 644 A N 4.419 127.365 122.820 0.211 0.000 2.540 644 A HA 0.002 4.317 4.320 -0.009 0.000 0.239 644 A C -0.041 177.483 177.584 -0.100 0.000 1.061 644 A CA 0.052 52.100 52.037 0.019 0.000 0.758 644 A CB 0.074 19.095 19.000 0.035 0.000 0.991 644 A HN 0.865 nan 8.150 nan 0.000 0.502 645 K N 2.008 122.291 120.400 -0.195 0.000 2.484 645 K HA 0.040 4.354 4.320 -0.009 0.000 0.280 645 K C -0.469 176.066 176.600 -0.108 0.000 1.013 645 K CA 0.646 56.851 56.287 -0.137 0.000 1.029 645 K CB 0.040 32.445 32.500 -0.158 0.000 0.902 645 K HN 0.752 nan 8.250 nan 0.000 0.481 646 D N 1.218 121.573 120.400 -0.076 0.000 3.012 646 D HA -0.171 4.464 4.640 -0.009 0.000 0.222 646 D C -0.202 176.071 176.300 -0.044 0.000 1.167 646 D CA 1.792 55.759 54.000 -0.056 0.000 0.854 646 D CB -1.403 39.362 40.800 -0.058 0.000 1.107 646 D HN 0.804 nan 8.370 nan 0.000 0.421 647 T N -3.983 110.546 114.554 -0.042 0.000 2.831 647 T HA 0.524 4.868 4.350 -0.009 0.000 0.287 647 T C 0.016 174.718 174.700 0.002 0.000 1.070 647 T CA -0.801 61.292 62.100 -0.011 0.000 1.010 647 T CB 2.309 71.183 68.868 0.010 0.000 1.264 647 T HN -0.218 nan 8.240 nan 0.000 0.532 648 D N 0.759 121.192 120.400 0.056 0.000 2.463 648 D HA 0.207 4.841 4.640 -0.009 0.000 0.224 648 D C -0.739 175.724 176.300 0.271 0.000 1.174 648 D CA -0.164 53.921 54.000 0.143 0.000 0.829 648 D CB 0.361 41.243 40.800 0.137 0.000 0.993 648 D HN 0.462 nan 8.370 nan 0.000 0.497 649 D N 0.222 120.717 120.400 0.159 0.000 2.163 649 D HA 0.286 4.920 4.640 -0.009 0.000 0.248 649 D C -0.163 176.223 176.300 0.144 0.000 1.035 649 D CA -0.168 53.960 54.000 0.213 0.000 0.872 649 D CB 1.253 42.144 40.800 0.152 0.000 1.183 649 D HN -0.033 nan 8.370 nan 0.000 0.445 650 W N 0.846 122.152 121.300 0.010 0.000 2.781 650 W HA 0.456 5.109 4.660 -0.011 0.000 0.345 650 W C -0.713 175.684 176.519 -0.204 0.000 1.085 650 W CA -0.700 56.691 57.345 0.076 0.000 1.198 650 W CB 1.088 30.648 29.460 0.168 0.000 1.423 650 W HN 0.206 nan 8.180 nan 0.000 0.532 651 Y N 0.978 121.573 120.300 0.491 0.000 2.425 651 Y HA 0.663 5.207 4.550 -0.010 0.000 0.344 651 Y C -0.334 175.755 175.900 0.315 0.000 0.969 651 Y CA -1.268 57.085 58.100 0.422 0.000 1.052 651 Y CB 1.792 40.507 38.460 0.425 0.000 1.215 651 Y HN -0.029 nan 8.280 nan 0.000 0.451 652 V N 2.008 122.209 119.914 0.478 0.000 2.656 652 V HA 0.900 5.014 4.120 -0.009 0.000 0.307 652 V C -0.132 176.109 176.094 0.245 0.000 1.051 652 V CA -0.735 61.754 62.300 0.315 0.000 0.893 652 V CB 1.935 33.984 31.823 0.377 0.000 0.999 652 V HN 0.919 nan 8.190 nan 0.000 0.426 653 G N 1.358 110.212 108.800 0.089 0.000 2.638 653 G HA2 0.589 4.544 3.960 -0.009 0.000 0.302 653 G HA3 0.589 4.544 3.960 -0.009 0.000 0.302 653 G C -1.408 173.358 174.900 -0.224 0.000 1.365 653 G CA -0.537 44.529 45.100 -0.058 0.000 0.987 653 G HN 0.916 nan 8.290 nan 0.000 0.495 654 C N 1.272 120.258 119.300 -0.523 0.000 2.441 654 C HA 0.888 5.343 4.460 -0.009 0.000 0.318 654 C C 0.120 174.880 174.990 -0.384 0.000 1.222 654 C CA -0.320 58.360 59.018 -0.564 0.000 1.474 654 C CB 0.768 27.821 27.740 -1.145 0.000 2.125 654 C HN 0.867 nan 8.230 nan 0.000 0.479 655 T N 3.683 118.111 114.554 -0.210 0.000 2.863 655 T HA 0.822 5.166 4.350 -0.009 0.000 0.285 655 T C -0.450 174.216 174.700 -0.057 0.000 1.009 655 T CA 0.095 62.118 62.100 -0.128 0.000 0.989 655 T CB 1.291 70.089 68.868 -0.118 0.000 1.004 655 T HN 1.514 nan 8.240 nan 0.000 0.455 656 A N 2.754 125.572 122.820 -0.004 0.000 2.515 656 A HA 0.906 5.220 4.320 -0.009 0.000 0.296 656 A C 0.487 178.128 177.584 0.095 0.000 1.094 656 A CA -0.394 51.683 52.037 0.067 0.000 0.718 656 A CB 1.352 20.415 19.000 0.105 0.000 1.307 656 A HN 1.093 nan 8.150 nan 0.000 0.408 657 G N -0.707 108.177 108.800 0.142 0.000 2.546 657 G HA2 0.396 4.351 3.960 -0.009 0.000 0.239 657 G HA3 0.396 4.351 3.960 -0.009 0.000 0.239 657 G C 0.381 175.388 174.900 0.177 0.000 1.476 657 G CA 0.204 45.407 45.100 0.172 0.000 1.064 657 G HN 0.780 nan 8.290 nan 0.000 0.561 658 E N -0.276 120.041 120.200 0.194 0.000 2.265 658 E HA -0.098 4.246 4.350 -0.009 0.000 0.196 658 E C 1.706 178.434 176.600 0.214 0.000 0.996 658 E CA 1.012 57.535 56.400 0.205 0.000 0.832 658 E CB -0.014 29.799 29.700 0.187 0.000 0.756 658 E HN 0.465 nan 8.360 nan 0.000 0.491 659 N N -0.294 118.529 118.700 0.204 0.000 2.280 659 N HA 0.133 4.867 4.740 -0.009 0.000 0.192 659 N C 0.288 175.925 175.510 0.212 0.000 1.109 659 N CA 0.210 53.380 53.050 0.199 0.000 0.855 659 N CB 1.260 39.864 38.487 0.195 0.000 0.974 659 N HN 0.131 nan 8.380 nan 0.000 0.482 660 G N 0.745 109.659 108.800 0.190 0.000 2.750 660 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.228 660 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.228 660 G C -0.973 174.024 174.900 0.162 0.000 1.367 660 G CA -0.373 44.796 45.100 0.114 0.000 0.871 660 G HN 0.520 nan 8.290 nan 0.000 0.560 661 H N -1.518 117.468 119.070 -0.139 0.000 3.112 661 H HA 0.633 5.183 4.556 -0.010 0.000 0.347 661 H C -0.674 174.617 175.328 -0.063 0.000 1.188 661 H CA 0.321 56.324 56.048 -0.076 0.000 1.240 661 H CB 1.536 31.239 29.762 -0.098 0.000 1.920 661 H HN 0.725 nan 8.280 nan 0.000 0.535 662 T N 3.732 117.884 114.554 -0.670 0.000 2.770 662 T HA 0.474 4.818 4.350 -0.009 0.000 0.283 662 T C -0.678 173.654 174.700 -0.614 0.000 0.988 662 T CA -0.626 61.275 62.100 -0.332 0.000 0.957 662 T CB 0.775 69.576 68.868 -0.112 0.000 0.930 662 T HN 0.525 nan 8.240 nan 0.000 0.443 663 S N 3.596 119.158 115.700 -0.231 0.000 2.509 663 S HA 0.426 4.891 4.470 -0.009 0.000 0.297 663 S C -0.168 174.384 174.600 -0.080 0.000 1.118 663 S CA -1.147 56.999 58.200 -0.091 0.000 1.074 663 S CB 0.941 64.228 63.200 0.144 0.000 1.038 663 S HN 0.494 nan 8.310 nan 0.000 0.498 664 K N 3.070 123.427 120.400 -0.072 0.000 2.419 664 K HA 0.347 4.661 4.320 -0.009 0.000 0.244 664 K C -0.845 175.697 176.600 -0.096 0.000 1.045 664 K CA -0.222 56.021 56.287 -0.072 0.000 1.004 664 K CB 0.500 32.965 32.500 -0.059 0.000 1.376 664 K HN 0.498 nan 8.250 nan 0.000 0.460 665 L N 2.046 123.182 121.223 -0.144 0.000 2.380 665 L HA 0.271 4.605 4.340 -0.009 0.000 0.273 665 L C 0.037 176.675 176.870 -0.388 0.000 1.138 665 L CA -0.797 53.856 54.840 -0.312 0.000 0.832 665 L CB 1.055 42.826 42.059 -0.479 0.000 1.124 665 L HN 0.161 nan 8.230 nan 0.000 0.454 666 V N 3.909 123.575 119.914 -0.414 0.000 2.376 666 V HA 0.200 4.314 4.120 -0.009 0.000 0.287 666 V C -0.112 175.736 176.094 -0.409 0.000 1.015 666 V CA -0.277 61.844 62.300 -0.297 0.000 0.834 666 V CB 1.329 33.070 31.823 -0.136 0.000 1.001 666 V HN 0.489 nan 8.190 nan 0.000 0.428 667 F N 2.890 122.675 119.950 -0.276 0.000 2.843 667 F HA 0.127 4.649 4.527 -0.008 0.000 0.290 667 F C 1.639 176.983 175.800 -0.759 0.000 1.221 667 F CA -0.463 57.124 58.000 -0.687 0.000 1.413 667 F CB -0.169 38.428 39.000 -0.672 0.000 1.019 667 F HN 0.667 nan 8.300 nan 0.000 0.512 668 D N -0.561 119.651 120.400 -0.314 0.000 2.378 668 D HA -0.203 4.431 4.640 -0.009 0.000 0.227 668 D C 1.407 177.591 176.300 -0.194 0.000 1.012 668 D CA 0.267 54.147 54.000 -0.199 0.000 0.905 668 D CB -1.027 39.726 40.800 -0.079 0.000 0.895 668 D HN 0.453 nan 8.370 nan 0.000 0.532 669 F N -0.574 119.219 119.950 -0.262 0.000 2.789 669 F HA 0.311 4.832 4.527 -0.009 0.000 0.300 669 F C 0.747 176.271 175.800 -0.459 0.000 1.132 669 F CA -0.873 56.910 58.000 -0.362 0.000 1.404 669 F CB -0.525 38.150 39.000 -0.540 0.000 1.114 669 F HN -0.223 nan 8.300 nan 0.000 0.584 670 L N 1.114 121.862 121.223 -0.791 0.000 2.476 670 L HA 0.233 4.568 4.340 -0.009 0.000 0.255 670 L C 0.613 177.448 176.870 -0.058 0.000 1.218 670 L CA -0.530 53.983 54.840 -0.545 0.000 0.819 670 L CB 0.312 41.880 42.059 -0.817 0.000 1.119 670 L HN -0.002 nan 8.230 nan 0.000 0.485 671 T N 1.116 115.805 114.554 0.225 0.000 2.869 671 T HA 0.233 4.577 4.350 -0.009 0.000 0.295 671 T C -2.314 172.471 174.700 0.141 0.000 0.987 671 T CA -1.024 61.202 62.100 0.209 0.000 1.109 671 T CB 0.902 69.923 68.868 0.254 0.000 0.932 671 T HN 0.319 nan 8.240 nan 0.000 0.518 672 P HA 0.211 nan 4.420 nan 0.000 0.264 672 P C 1.085 178.411 177.300 0.043 0.000 1.193 672 P CA 0.800 63.929 63.100 0.047 0.000 0.763 672 P CB 0.271 31.991 31.700 0.034 0.000 0.810 673 G N 1.753 110.571 108.800 0.029 0.000 2.205 673 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.261 673 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.261 673 G C 0.217 175.114 174.900 -0.005 0.000 0.980 673 G CA -0.063 45.043 45.100 0.010 0.000 0.632 673 G HN 0.525 nan 8.290 nan 0.000 0.533 674 K N 0.176 120.582 120.400 0.010 0.000 2.106 674 K HA 0.569 4.883 4.320 -0.009 0.000 0.246 674 K C 0.115 176.655 176.600 -0.101 0.000 0.987 674 K CA -0.479 55.750 56.287 -0.096 0.000 0.904 674 K CB 1.008 33.386 32.500 -0.203 0.000 1.071 674 K HN 0.281 nan 8.250 nan 0.000 0.453 675 Q N 1.242 120.897 119.800 -0.242 0.000 2.365 675 Q HA 0.374 4.708 4.340 -0.009 0.000 0.269 675 Q C -1.379 174.450 176.000 -0.284 0.000 1.061 675 Q CA -0.690 55.033 55.803 -0.134 0.000 0.816 675 Q CB 1.831 30.517 28.738 -0.087 0.000 1.325 675 Q HN 0.478 nan 8.270 nan 0.000 0.446 676 Y N 0.609 120.865 120.300 -0.074 0.000 2.477 676 Y HA 0.452 4.999 4.550 -0.005 0.000 0.347 676 Y C -0.193 175.657 175.900 -0.083 0.000 0.981 676 Y CA -0.842 57.215 58.100 -0.072 0.000 1.033 676 Y CB 1.637 40.039 38.460 -0.098 0.000 1.245 676 Y HN 0.467 nan 8.280 nan 0.000 0.455 677 I N 3.324 123.946 120.570 0.087 0.000 2.291 677 I HA 0.427 4.591 4.170 -0.009 0.000 0.292 677 I C -0.034 176.101 176.117 0.030 0.000 1.064 677 I CA -0.126 61.195 61.300 0.035 0.000 1.269 677 I CB 0.430 38.444 38.000 0.024 0.000 1.418 677 I HN 0.661 nan 8.210 nan 0.000 0.485 678 A N 4.817 127.625 122.820 -0.020 0.000 2.305 678 A HA 0.773 5.088 4.320 -0.009 0.000 0.322 678 A C -0.160 177.413 177.584 -0.017 0.000 1.187 678 A CA -0.386 51.626 52.037 -0.042 0.000 0.825 678 A CB 0.717 19.624 19.000 -0.156 0.000 1.164 678 A HN 0.588 nan 8.150 nan 0.000 0.498 679 T N 2.023 116.602 114.554 0.042 0.000 2.815 679 T HA 0.474 4.818 4.350 -0.009 0.000 0.289 679 T C -0.578 174.113 174.700 -0.015 0.000 1.000 679 T CA -0.319 61.768 62.100 -0.021 0.000 0.958 679 T CB 1.093 69.978 68.868 0.028 0.000 0.944 679 T HN 0.400 nan 8.240 nan 0.000 0.442 680 V N 4.624 124.462 119.914 -0.126 0.000 2.350 680 V HA 0.345 4.459 4.120 -0.009 0.000 0.276 680 V C -0.965 175.040 176.094 -0.149 0.000 1.028 680 V CA -0.854 61.422 62.300 -0.041 0.000 0.860 680 V CB 0.077 31.877 31.823 -0.037 0.000 0.990 680 V HN 0.826 nan 8.190 nan 0.000 0.453 681 Y N 3.634 123.967 120.300 0.056 0.000 2.385 681 Y HA 0.723 5.267 4.550 -0.010 0.000 0.341 681 Y C 0.488 176.438 175.900 0.083 0.000 0.965 681 Y CA -0.359 57.775 58.100 0.056 0.000 1.180 681 Y CB 1.417 39.852 38.460 -0.041 0.000 1.139 681 Y HN 0.714 nan 8.280 nan 0.000 0.502 682 A N 2.060 125.017 122.820 0.227 0.000 2.469 682 A HA 0.531 4.845 4.320 -0.009 0.000 0.299 682 A C -1.090 176.619 177.584 0.209 0.000 1.098 682 A CA -1.057 51.106 52.037 0.210 0.000 0.737 682 A CB 0.955 20.026 19.000 0.118 0.000 1.312 682 A HN 0.588 nan 8.150 nan 0.000 0.414 683 D N 1.627 122.142 120.400 0.192 0.000 2.493 683 D HA 0.376 5.010 4.640 -0.009 0.000 0.240 683 D C 0.803 177.189 176.300 0.142 0.000 1.142 683 D CA 1.003 55.103 54.000 0.168 0.000 0.872 683 D CB 1.084 41.975 40.800 0.152 0.000 1.173 683 D HN 0.738 nan 8.370 nan 0.000 0.467 684 A N 2.765 125.656 122.820 0.119 0.000 2.406 684 A HA 0.120 4.435 4.320 -0.009 0.000 0.243 684 A C 0.612 178.244 177.584 0.080 0.000 1.082 684 A CA -0.342 51.739 52.037 0.073 0.000 0.786 684 A CB 0.277 19.296 19.000 0.032 0.000 1.029 684 A HN 0.463 nan 8.150 nan 0.000 0.495 685 K N 0.584 121.019 120.400 0.058 0.000 2.484 685 K HA 0.106 4.421 4.320 -0.009 0.000 0.280 685 K C -0.329 176.301 176.600 0.050 0.000 1.013 685 K CA 1.159 57.479 56.287 0.054 0.000 1.029 685 K CB -0.093 32.422 32.500 0.025 0.000 0.902 685 K HN 0.661 nan 8.250 nan 0.000 0.481 686 D N 0.865 121.303 120.400 0.062 0.000 3.079 686 D HA -0.222 4.413 4.640 -0.009 0.000 0.214 686 D C -0.458 175.874 176.300 0.054 0.000 1.145 686 D CA 1.392 55.423 54.000 0.051 0.000 0.958 686 D CB -1.583 39.232 40.800 0.026 0.000 1.117 686 D HN 0.759 nan 8.370 nan 0.000 0.416 687 A N 0.257 123.122 122.820 0.076 0.000 2.547 687 A HA 0.359 4.673 4.320 -0.009 0.000 0.233 687 A C 0.341 177.970 177.584 0.075 0.000 1.067 687 A CA 1.094 53.179 52.037 0.080 0.000 0.763 687 A CB 0.409 19.474 19.000 0.108 0.000 1.007 687 A HN 0.270 nan 8.150 nan 0.000 0.506 688 D N -0.231 120.202 120.400 0.055 0.000 2.812 688 D HA 0.214 4.848 4.640 -0.009 0.000 0.210 688 D C 0.859 177.159 176.300 -0.000 0.000 1.260 688 D CA -0.333 53.674 54.000 0.011 0.000 0.817 688 D CB 0.250 41.001 40.800 -0.082 0.000 1.694 688 D HN 0.625 nan 8.370 nan 0.000 0.530 689 W N 4.588 125.918 121.300 0.049 0.000 2.321 689 W HA -0.155 4.499 4.660 -0.010 0.000 0.306 689 W C 1.056 177.589 176.519 0.023 0.000 1.217 689 W CA 1.079 58.444 57.345 0.033 0.000 1.257 689 W CB -0.280 29.198 29.460 0.030 0.000 1.145 689 W HN 0.409 nan 8.180 nan 0.000 0.509 690 K N 0.307 120.029 120.400 -1.131 0.000 2.078 690 K HA -0.108 4.206 4.320 -0.009 0.000 0.203 690 K C 2.144 178.491 176.600 -0.422 0.000 1.043 690 K CA 1.424 57.003 56.287 -1.180 0.000 0.960 690 K CB -0.027 31.435 32.500 -1.730 0.000 0.761 690 K HN -0.200 nan 8.250 nan 0.000 0.448 691 E N 0.154 120.160 120.200 -0.324 0.000 2.250 691 E HA -0.027 4.317 4.350 -0.009 0.000 0.192 691 E C 0.069 176.646 176.600 -0.038 0.000 0.986 691 E CA 0.578 56.898 56.400 -0.134 0.000 0.849 691 E CB 0.270 29.896 29.700 -0.122 0.000 0.797 691 E HN 0.149 nan 8.360 nan 0.000 0.482 692 N N -0.012 118.670 118.700 -0.030 0.000 2.700 692 N HA 0.102 4.837 4.740 -0.009 0.000 0.242 692 N C -2.354 173.192 175.510 0.059 0.000 1.541 692 N CA -1.127 51.940 53.050 0.029 0.000 0.764 692 N CB 1.009 39.507 38.487 0.019 0.000 1.319 692 N HN -0.199 nan 8.380 nan 0.000 0.518 693 P HA -0.031 nan 4.420 nan 0.000 0.227 693 P C 0.334 177.683 177.300 0.081 0.000 1.161 693 P CA 0.958 64.120 63.100 0.104 0.000 0.788 693 P CB 0.542 32.313 31.700 0.120 0.000 0.822 694 Q N -0.472 119.378 119.800 0.084 0.000 2.246 694 Q HA 0.324 4.658 4.340 -0.009 0.000 0.202 694 Q C 0.413 176.494 176.000 0.135 0.000 0.883 694 Q CA -0.354 55.487 55.803 0.063 0.000 0.952 694 Q CB 0.355 29.131 28.738 0.065 0.000 1.078 694 Q HN 0.091 nan 8.270 nan 0.000 0.493 695 A N 1.475 124.355 122.820 0.100 0.000 2.343 695 A HA 0.455 4.769 4.320 -0.009 0.000 0.305 695 A C -0.792 176.853 177.584 0.103 0.000 1.308 695 A CA -0.373 51.685 52.037 0.035 0.000 0.949 695 A CB -0.467 18.553 19.000 0.033 0.000 1.148 695 A HN 0.325 nan 8.150 nan 0.000 0.545 696 Y N 0.076 120.397 120.300 0.036 0.000 2.609 696 Y HA 0.837 5.381 4.550 -0.010 0.000 0.342 696 Y C 0.034 175.968 175.900 0.056 0.000 1.058 696 Y CA -0.724 57.402 58.100 0.045 0.000 1.055 696 Y CB 1.084 39.562 38.460 0.030 0.000 1.292 696 Y HN 0.511 nan 8.280 nan 0.000 0.476 697 T N -0.129 114.551 114.554 0.209 0.000 2.930 697 T HA 0.822 5.166 4.350 -0.009 0.000 0.290 697 T C -0.954 173.848 174.700 0.170 0.000 1.052 697 T CA -0.796 61.378 62.100 0.123 0.000 1.017 697 T CB 1.735 70.633 68.868 0.051 0.000 1.137 697 T HN 0.727 nan 8.240 nan 0.000 0.511 698 I N 1.540 122.154 120.570 0.074 0.000 2.478 698 I HA 0.468 4.632 4.170 -0.009 0.000 0.287 698 I C -0.536 175.530 176.117 -0.085 0.000 1.042 698 I CA -0.990 60.266 61.300 -0.072 0.000 1.067 698 I CB 1.971 39.929 38.000 -0.070 0.000 1.233 698 I HN 0.467 nan 8.210 nan 0.000 0.431 699 K N 5.707 126.031 120.400 -0.125 0.000 2.427 699 K HA 0.559 4.873 4.320 -0.009 0.000 0.252 699 K C -1.146 175.395 176.600 -0.098 0.000 0.931 699 K CA -0.918 55.320 56.287 -0.083 0.000 0.793 699 K CB 3.460 35.925 32.500 -0.058 0.000 1.211 699 K HN 0.495 nan 8.250 nan 0.000 0.426 700 K N 0.606 120.965 120.400 -0.068 0.000 2.316 700 K HA 0.716 5.030 4.320 -0.009 0.000 0.251 700 K C -0.626 175.947 176.600 -0.046 0.000 0.934 700 K CA -0.576 55.678 56.287 -0.056 0.000 0.802 700 K CB 1.880 34.358 32.500 -0.036 0.000 1.171 700 K HN 0.832 nan 8.250 nan 0.000 0.426 701 G N 2.171 110.942 108.800 -0.048 0.000 2.428 701 G HA2 0.318 4.272 3.960 -0.009 0.000 0.304 701 G HA3 0.318 4.272 3.960 -0.009 0.000 0.304 701 G C -1.755 173.112 174.900 -0.054 0.000 1.303 701 G CA -0.746 44.324 45.100 -0.050 0.000 0.825 701 G HN 0.372 nan 8.290 nan 0.000 0.484 702 I N 0.709 121.245 120.570 -0.056 0.000 2.437 702 I HA 0.594 4.758 4.170 -0.009 0.000 0.298 702 I C -0.106 175.957 176.117 -0.090 0.000 0.984 702 I CA -0.560 60.710 61.300 -0.051 0.000 1.214 702 I CB 1.058 39.037 38.000 -0.035 0.000 1.365 702 I HN 0.318 nan 8.210 nan 0.000 0.469 703 L N 4.425 125.591 121.223 -0.095 0.000 2.354 703 L HA 0.692 5.026 4.340 -0.009 0.000 0.264 703 L C 0.183 177.016 176.870 -0.062 0.000 1.008 703 L CA -0.434 54.290 54.840 -0.193 0.000 0.819 703 L CB 2.485 44.260 42.059 -0.473 0.000 1.339 703 L HN 0.771 nan 8.230 nan 0.000 0.420 704 T N -3.358 111.136 114.554 -0.099 0.000 2.696 704 T HA 0.200 4.545 4.350 -0.009 0.000 0.291 704 T C 0.479 175.109 174.700 -0.117 0.000 1.095 704 T CA -0.650 61.442 62.100 -0.013 0.000 1.026 704 T CB 1.174 70.047 68.868 0.008 0.000 1.390 704 T HN 0.608 nan 8.240 nan 0.000 0.513 705 N N 0.230 118.878 118.700 -0.087 0.000 2.609 705 N HA -0.061 4.673 4.740 -0.009 0.000 0.190 705 N C 0.822 176.280 175.510 -0.087 0.000 1.157 705 N CA 0.408 53.373 53.050 -0.141 0.000 0.918 705 N CB -0.281 38.140 38.487 -0.110 0.000 0.978 705 N HN 0.437 nan 8.380 nan 0.000 0.448 706 K N 0.050 120.418 120.400 -0.053 0.000 2.367 706 K HA 0.115 4.429 4.320 -0.009 0.000 0.194 706 K C 0.516 177.107 176.600 -0.017 0.000 1.027 706 K CA -0.058 56.209 56.287 -0.032 0.000 1.075 706 K CB 0.222 32.708 32.500 -0.024 0.000 0.845 706 K HN 0.216 nan 8.250 nan 0.000 0.529 707 S N 1.443 117.134 115.700 -0.014 0.000 2.592 707 S HA 0.248 4.712 4.470 -0.009 0.000 0.271 707 S C -0.399 174.298 174.600 0.161 0.000 1.326 707 S CA -0.220 57.997 58.200 0.027 0.000 1.024 707 S CB 0.582 63.738 63.200 -0.073 0.000 0.921 707 S HN 0.101 nan 8.310 nan 0.000 0.527 708 K N 2.480 122.962 120.400 0.136 0.000 2.469 708 K HA 0.630 4.945 4.320 -0.009 0.000 0.254 708 K C -1.488 175.196 176.600 0.140 0.000 0.939 708 K CA -0.747 55.615 56.287 0.126 0.000 0.812 708 K CB 1.776 34.289 32.500 0.022 0.000 1.301 708 K HN 0.515 nan 8.250 nan 0.000 0.433 709 L N 1.596 122.896 121.223 0.129 0.000 2.455 709 L HA 0.369 4.704 4.340 -0.009 0.000 0.264 709 L C -1.190 175.672 176.870 -0.014 0.000 0.968 709 L CA -0.976 53.915 54.840 0.085 0.000 0.827 709 L CB 2.308 44.477 42.059 0.183 0.000 1.317 709 L HN 0.587 nan 8.230 nan 0.000 0.407 710 N N 3.491 122.171 118.700 -0.034 0.000 2.419 710 N HA 0.698 5.432 4.740 -0.009 0.000 0.277 710 N C -1.584 173.880 175.510 -0.078 0.000 1.006 710 N CA -0.102 52.914 53.050 -0.055 0.000 0.923 710 N CB 0.911 39.374 38.487 -0.040 0.000 1.140 710 N HN 0.445 nan 8.380 nan 0.000 0.488 711 L N 1.998 123.156 121.223 -0.107 0.000 2.409 711 L HA 0.400 4.735 4.340 -0.009 0.000 0.262 711 L C -0.999 175.885 176.870 0.023 0.000 0.992 711 L CA -1.027 53.729 54.840 -0.140 0.000 0.817 711 L CB 2.084 43.818 42.059 -0.541 0.000 1.350 711 L HN 0.596 nan 8.230 nan 0.000 0.411 712 H N 1.710 120.780 119.070 0.000 0.000 2.539 712 H HA 0.692 5.242 4.556 -0.010 0.000 0.332 712 H C -0.658 174.770 175.328 0.167 0.000 1.031 712 H CA -0.378 55.704 56.048 0.058 0.000 1.206 712 H CB 1.716 31.490 29.762 0.020 0.000 1.446 712 H HN 0.690 nan 8.280 nan 0.000 0.496 713 A N 4.274 126.897 122.820 -0.329 0.000 2.320 713 A HA 0.663 4.977 4.320 -0.009 0.000 0.287 713 A C 0.348 177.680 177.584 -0.420 0.000 1.181 713 A CA -0.031 51.899 52.037 -0.178 0.000 0.831 713 A CB -0.095 18.890 19.000 -0.026 0.000 1.102 713 A HN 0.960 nan 8.150 nan 0.000 0.513 714 A N 2.918 125.687 122.820 -0.085 0.000 2.325 714 A HA 0.387 4.701 4.320 -0.009 0.000 0.260 714 A C 0.416 178.065 177.584 0.109 0.000 1.133 714 A CA -0.497 51.576 52.037 0.060 0.000 0.801 714 A CB -0.198 18.883 19.000 0.136 0.000 1.092 714 A HN 0.838 nan 8.150 nan 0.000 0.504 715 N N 0.417 119.230 118.700 0.188 0.000 2.434 715 N HA 0.326 5.060 4.740 -0.009 0.000 0.268 715 N C 0.967 176.693 175.510 0.360 0.000 1.256 715 N CA 1.554 54.760 53.050 0.259 0.000 0.914 715 N CB 0.187 38.835 38.487 0.268 0.000 1.088 715 N HN 1.276 nan 8.380 nan 0.000 0.478 716 G N 0.754 109.717 108.800 0.272 0.000 2.198 716 G HA2 -0.186 3.768 3.960 -0.009 0.000 0.260 716 G HA3 -0.186 3.768 3.960 -0.009 0.000 0.260 716 G C 0.530 175.533 174.900 0.173 0.000 1.025 716 G CA 0.361 45.578 45.100 0.195 0.000 0.769 716 G HN 0.862 nan 8.290 nan 0.000 0.507 717 G N -1.785 107.093 108.800 0.130 0.000 2.938 717 G HA2 1.058 5.012 3.960 -0.009 0.000 0.258 717 G HA3 1.058 5.012 3.960 -0.009 0.000 0.258 717 G C 0.353 175.272 174.900 0.032 0.000 1.356 717 G CA 0.178 45.334 45.100 0.093 0.000 1.052 717 G HN 1.616 nan 8.290 nan 0.000 0.550 718 G N -2.142 106.671 108.800 0.023 0.000 2.364 718 G HA2 0.629 4.583 3.960 -0.009 0.000 0.286 718 G HA3 0.629 4.583 3.960 -0.009 0.000 0.286 718 G C -1.718 173.191 174.900 0.015 0.000 1.241 718 G CA 0.144 45.195 45.100 -0.082 0.000 0.887 718 G HN 1.615 nan 8.290 nan 0.000 0.484 719 Y N -2.578 117.727 120.300 0.008 0.000 2.689 719 Y HA 0.881 5.425 4.550 -0.010 0.000 0.333 719 Y C -0.392 175.473 175.900 -0.059 0.000 1.208 719 Y CA -1.428 56.674 58.100 0.003 0.000 1.055 719 Y CB 1.114 39.599 38.460 0.042 0.000 1.304 719 Y HN 1.575 nan 8.280 nan 0.000 0.455 720 A N 1.655 124.550 122.820 0.124 0.000 2.449 720 A HA 0.891 5.206 4.320 -0.009 0.000 0.302 720 A C -1.634 176.000 177.584 0.084 0.000 1.048 720 A CA -0.874 51.033 52.037 -0.217 0.000 0.708 720 A CB 1.095 19.359 19.000 -1.227 0.000 1.274 720 A HN 0.743 nan 8.150 nan 0.000 0.410 721 I N 1.654 122.367 120.570 0.238 0.000 2.534 721 I HA 0.390 4.554 4.170 -0.009 0.000 0.288 721 I C 0.125 176.578 176.117 0.560 0.000 1.077 721 I CA -0.608 60.930 61.300 0.397 0.000 1.051 721 I CB 2.463 40.651 38.000 0.314 0.000 1.234 721 I HN 0.645 nan 8.210 nan 0.000 0.425 722 S N 6.462 122.490 115.700 0.548 0.000 2.508 722 S HA 0.782 5.247 4.470 -0.009 0.000 0.284 722 S C -0.565 174.051 174.600 0.027 0.000 1.192 722 S CA -0.617 57.722 58.200 0.232 0.000 1.070 722 S CB 1.418 64.844 63.200 0.377 0.000 1.004 722 S HN 0.526 nan 8.310 nan 0.000 0.493 723 I N 2.290 122.768 120.570 -0.153 0.000 2.563 723 I HA 0.325 4.490 4.170 -0.009 0.000 0.276 723 I C -0.543 175.636 176.117 0.104 0.000 1.074 723 I CA -0.420 60.866 61.300 -0.022 0.000 1.124 723 I CB 1.232 39.191 38.000 -0.067 0.000 1.225 723 I HN 0.525 nan 8.210 nan 0.000 0.482 724 K N 4.863 125.344 120.400 0.136 0.000 2.213 724 K HA 0.324 4.638 4.320 -0.009 0.000 0.270 724 K C -0.111 176.580 176.600 0.153 0.000 1.002 724 K CA -0.666 55.708 56.287 0.145 0.000 0.868 724 K CB 2.012 34.554 32.500 0.071 0.000 1.093 724 K HN 0.450 nan 8.250 nan 0.000 0.454 725 E N 2.906 123.163 120.200 0.094 0.000 2.414 725 E HA -0.013 4.332 4.350 -0.009 0.000 0.263 725 E C -0.110 176.397 176.600 -0.156 0.000 1.000 725 E CA -0.263 55.998 56.400 -0.232 0.000 0.914 725 E CB 0.728 30.309 29.700 -0.199 0.000 0.948 725 E HN 0.211 nan 8.360 nan 0.000 0.444 726 V N 0.000 119.789 119.914 -0.208 0.000 2.409 726 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 726 V CA 0.000 62.231 62.300 -0.114 0.000 1.235 726 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 726 V HN 0.000 nan 8.190 nan 0.000 0.556