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 1ebu_1_B DATA FIRST_RESID 2 DATA SEQUENCE STKVVNVAVI GAGVVGSAFL DQLLAMKSTI TYNLVLLAEA ERSLISKDFS DATA SEQUENCE PLNVGSDWKA ALAASTTKTL PLDDLIAHLK TSPKPVILVD NTSSAYIAGF DATA SEQUENCE YTKFVENGIS IATPNKKAFS SDLATWKALF SNKPTNGFVY HEATVGAGLP DATA SEQUENCE IISFLREIIQ TGDEVEKIEG IFSGTLSYIF NEFSTSQAND VKFSDVVKVA DATA SEQUENCE KKLGYTEPDP RDDLNGLDVA RKVTIVGRIS GVEVESPTSF PVQSLIPKPL DATA SEQUENCE ESVKSADEFL EKLSDYDKDL TQLKKEAATE NKVLRFIGKV DVATKSVSVG DATA SEQUENCE IEKYDYSHPF ASLKGSDNVI SIKTKRYTNP VVIQGAGAGA AVTAAGVLGD DATA SEQUENCE VIKIAQRL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 3 T N 0.946 115.484 114.554 -0.026 0.000 2.951 3 T HA 0.123 4.450 4.350 -0.038 0.000 0.268 3 T C 0.630 175.305 174.700 -0.042 0.000 1.073 3 T CA 1.305 63.389 62.100 -0.028 0.000 1.134 3 T CB -0.490 68.365 68.868 -0.022 0.000 0.884 3 T HN 0.520 nan 8.240 nan 0.000 0.479 4 K N 1.477 121.843 120.400 -0.056 0.000 2.297 4 K HA 0.423 4.720 4.320 -0.038 0.000 0.286 4 K C -1.462 175.068 176.600 -0.118 0.000 1.053 4 K CA -0.390 55.848 56.287 -0.082 0.000 0.940 4 K CB 0.834 33.279 32.500 -0.090 0.000 1.019 4 K HN 0.031 nan 8.250 nan 0.000 0.475 5 V N 5.177 125.021 119.914 -0.117 0.000 2.709 5 V HA 0.425 4.522 4.120 -0.038 0.000 0.308 5 V C -0.830 175.180 176.094 -0.141 0.000 1.062 5 V CA -0.929 61.294 62.300 -0.128 0.000 0.901 5 V CB 1.705 33.486 31.823 -0.070 0.000 1.003 5 V HN 0.667 nan 8.190 nan 0.000 0.425 6 V N 1.071 120.879 119.914 -0.178 0.000 2.789 6 V HA 0.752 4.850 4.120 -0.038 0.000 0.311 6 V C -0.861 175.208 176.094 -0.042 0.000 1.073 6 V CA -0.805 61.419 62.300 -0.127 0.000 0.921 6 V CB 2.276 33.993 31.823 -0.176 0.000 1.009 6 V HN 0.736 nan 8.190 nan 0.000 0.426 7 N N 2.079 120.782 118.700 0.005 0.000 2.421 7 N HA 0.679 5.396 4.740 -0.038 0.000 0.285 7 N C -0.705 174.863 175.510 0.096 0.000 1.027 7 N CA -0.353 52.745 53.050 0.080 0.000 0.918 7 N CB 1.919 40.484 38.487 0.129 0.000 1.152 7 N HN 0.711 nan 8.380 nan 0.000 0.485 8 V N 0.939 120.926 119.914 0.123 0.000 2.370 8 V HA 0.698 4.796 4.120 -0.038 0.000 0.283 8 V C 0.010 176.164 176.094 0.099 0.000 1.023 8 V CA -1.028 61.344 62.300 0.120 0.000 0.857 8 V CB 1.139 33.059 31.823 0.162 0.000 0.985 8 V HN 0.750 nan 8.190 nan 0.000 0.443 9 A N 5.367 128.227 122.820 0.066 0.000 2.267 9 A HA 0.773 5.071 4.320 -0.038 0.000 0.315 9 A C -0.527 177.059 177.584 0.003 0.000 1.297 9 A CA -0.434 51.632 52.037 0.049 0.000 0.865 9 A CB 0.819 19.852 19.000 0.055 0.000 1.165 9 A HN 0.634 nan 8.150 nan 0.000 0.513 10 V N 3.713 123.636 119.914 0.015 0.000 2.617 10 V HA 0.524 4.622 4.120 -0.038 0.000 0.298 10 V C -0.050 176.031 176.094 -0.023 0.000 1.048 10 V CA -0.287 62.005 62.300 -0.013 0.000 0.964 10 V CB 1.452 33.289 31.823 0.024 0.000 1.004 10 V HN 0.734 nan 8.190 nan 0.000 0.466 11 I N 2.826 123.370 120.570 -0.045 0.000 2.512 11 I HA 0.720 4.867 4.170 -0.038 0.000 0.287 11 I C 0.158 176.268 176.117 -0.012 0.000 1.069 11 I CA -0.427 60.867 61.300 -0.010 0.000 1.056 11 I CB 1.994 39.999 38.000 0.009 0.000 1.229 11 I HN 0.882 nan 8.210 nan 0.000 0.429 12 G N 4.268 113.079 108.800 0.017 0.000 3.448 12 G HA2 0.186 4.123 3.960 -0.038 0.000 0.685 12 G HA3 0.186 4.123 3.960 -0.038 0.000 0.685 12 G C -0.425 174.502 174.900 0.045 0.000 1.151 12 G CA -0.254 44.865 45.100 0.032 0.000 1.023 12 G HN 1.009 nan 8.290 nan 0.000 0.499 13 A N 1.723 124.606 122.820 0.106 0.000 2.701 13 A HA 0.793 5.091 4.320 -0.038 0.000 0.297 13 A C 1.451 179.166 177.584 0.218 0.000 1.197 13 A CA 1.123 53.284 52.037 0.207 0.000 0.963 13 A CB -0.102 19.109 19.000 0.353 0.000 1.175 13 A HN 2.045 nan 8.150 nan 0.000 0.531 14 G N -0.684 108.198 108.800 0.137 0.000 2.514 14 G HA2 0.307 4.244 3.960 -0.038 0.000 0.245 14 G HA3 0.307 4.244 3.960 -0.038 0.000 0.245 14 G C 1.118 176.090 174.900 0.121 0.000 1.488 14 G CA 0.507 45.674 45.100 0.112 0.000 1.063 14 G HN 0.156 nan 8.290 nan 0.000 0.557 15 V N -0.667 119.298 119.914 0.085 0.000 2.307 15 V HA -0.127 3.971 4.120 -0.038 0.000 0.245 15 V C 3.006 179.150 176.094 0.085 0.000 1.045 15 V CA 1.459 63.805 62.300 0.077 0.000 1.024 15 V CB -0.448 31.402 31.823 0.044 0.000 0.651 15 V HN 0.347 nan 8.190 nan 0.000 0.449 16 V N 0.872 120.829 119.914 0.071 0.000 2.244 16 V HA -0.132 3.966 4.120 -0.038 0.000 0.244 16 V C 2.715 178.873 176.094 0.106 0.000 1.042 16 V CA 2.168 64.510 62.300 0.071 0.000 1.006 16 V CB -1.543 30.306 31.823 0.043 0.000 0.641 16 V HN 0.583 nan 8.190 nan 0.000 0.446 17 G N -0.270 108.584 108.800 0.090 0.000 2.505 17 G HA2 -0.299 3.639 3.960 -0.038 0.000 0.220 17 G HA3 -0.299 3.639 3.960 -0.038 0.000 0.220 17 G C 1.844 176.823 174.900 0.132 0.000 1.145 17 G CA 1.476 46.634 45.100 0.097 0.000 0.761 17 G HN 0.508 nan 8.290 nan 0.000 0.571 18 S N 0.997 116.830 115.700 0.222 0.000 2.356 18 S HA -0.027 4.421 4.470 -0.038 0.000 0.223 18 S C 2.819 177.585 174.600 0.277 0.000 1.032 18 S CA 1.301 59.749 58.200 0.413 0.000 1.005 18 S CB -0.470 63.004 63.200 0.458 0.000 0.867 18 S HN 0.637 nan 8.310 nan 0.000 0.449 19 A N 1.115 124.046 122.820 0.186 0.000 1.908 19 A HA -0.098 4.199 4.320 -0.038 0.000 0.218 19 A C 1.867 179.503 177.584 0.087 0.000 1.181 19 A CA 1.528 53.640 52.037 0.125 0.000 0.627 19 A CB -0.892 18.167 19.000 0.098 0.000 0.818 19 A HN 0.473 nan 8.150 nan 0.000 0.445 20 F N 0.703 120.630 119.950 -0.038 0.000 2.010 20 F HA -0.211 4.294 4.527 -0.036 0.000 0.296 20 F C 2.000 177.711 175.800 -0.148 0.000 1.146 20 F CA 2.038 59.984 58.000 -0.090 0.000 1.181 20 F CB -0.743 38.195 39.000 -0.102 0.000 0.965 20 F HN 0.160 nan 8.300 nan 0.000 0.480 21 L N 0.195 121.240 121.223 -0.298 0.000 2.010 21 L HA -0.337 3.980 4.340 -0.038 0.000 0.219 21 L C 2.322 178.956 176.870 -0.393 0.000 1.077 21 L CA 1.830 56.331 54.840 -0.566 0.000 0.773 21 L CB -1.092 40.337 42.059 -1.050 0.000 0.892 21 L HN 0.188 nan 8.230 nan 0.000 0.436 22 D N -0.331 119.996 120.400 -0.121 0.000 2.126 22 D HA -0.239 4.379 4.640 -0.038 0.000 0.190 22 D C 2.325 178.555 176.300 -0.116 0.000 1.001 22 D CA 1.415 55.420 54.000 0.010 0.000 0.841 22 D CB -0.280 40.587 40.800 0.113 0.000 0.949 22 D HN 0.416 nan 8.370 nan 0.000 0.446 23 Q N -0.496 119.197 119.800 -0.178 0.000 2.124 23 Q HA -0.131 4.186 4.340 -0.038 0.000 0.202 23 Q C 2.234 178.040 176.000 -0.323 0.000 0.977 23 Q CA 0.614 56.290 55.803 -0.212 0.000 0.850 23 Q CB -0.115 28.510 28.738 -0.189 0.000 0.901 23 Q HN 0.220 nan 8.270 nan 0.000 0.429 24 L N 0.415 121.323 121.223 -0.524 0.000 2.005 24 L HA -0.145 4.172 4.340 -0.038 0.000 0.207 24 L C 1.894 178.561 176.870 -0.339 0.000 1.072 24 L CA 1.611 56.117 54.840 -0.558 0.000 0.744 24 L CB -0.368 41.210 42.059 -0.802 0.000 0.895 24 L HN 0.171 nan 8.230 nan 0.000 0.433 25 L N -0.277 120.785 121.223 -0.268 0.000 2.265 25 L HA -0.127 4.191 4.340 -0.038 0.000 0.215 25 L C 2.323 179.133 176.870 -0.099 0.000 1.117 25 L CA 0.912 55.665 54.840 -0.145 0.000 0.782 25 L CB -0.793 41.215 42.059 -0.085 0.000 0.914 25 L HN 0.424 nan 8.230 nan 0.000 0.441 26 A N -0.950 121.801 122.820 -0.114 0.000 2.267 26 A HA 0.104 4.402 4.320 -0.038 0.000 0.213 26 A C 1.232 178.763 177.584 -0.088 0.000 1.192 26 A CA -0.273 51.718 52.037 -0.077 0.000 0.851 26 A CB -0.085 18.879 19.000 -0.059 0.000 0.881 26 A HN 0.304 nan 8.150 nan 0.000 0.494 27 M N 1.665 121.184 119.600 -0.135 0.000 2.220 27 M HA 0.189 4.646 4.480 -0.038 0.000 0.343 27 M C -0.899 175.349 176.300 -0.086 0.000 1.470 27 M CA 0.100 55.320 55.300 -0.133 0.000 1.161 27 M CB 0.048 32.516 32.600 -0.221 0.000 1.737 27 M HN 0.065 nan 8.290 nan 0.000 0.464 28 K N 3.567 123.939 120.400 -0.047 0.000 2.285 28 K HA 0.312 4.609 4.320 -0.038 0.000 0.286 28 K C -0.693 175.909 176.600 0.005 0.000 1.072 28 K CA -0.271 56.008 56.287 -0.013 0.000 0.913 28 K CB 1.210 33.705 32.500 -0.009 0.000 1.067 28 K HN 0.636 nan 8.250 nan 0.000 0.479 29 S N 1.227 116.953 115.700 0.044 0.000 2.569 29 S HA 0.155 4.602 4.470 -0.038 0.000 0.280 29 S C 1.097 175.744 174.600 0.079 0.000 1.111 29 S CA -0.636 57.611 58.200 0.078 0.000 0.887 29 S CB 1.737 65.034 63.200 0.162 0.000 1.095 29 S HN 0.676 nan 8.310 nan 0.000 0.476 30 T N 2.891 117.481 114.554 0.059 0.000 2.622 30 T HA -0.000 4.327 4.350 -0.038 0.000 0.266 30 T C 1.016 175.734 174.700 0.030 0.000 1.047 30 T CA 1.252 63.373 62.100 0.034 0.000 1.159 30 T CB -0.692 68.189 68.868 0.022 0.000 0.863 30 T HN 0.568 nan 8.240 nan 0.000 0.422 31 I N 1.772 122.362 120.570 0.034 0.000 2.813 31 I HA 0.071 4.218 4.170 -0.038 0.000 0.287 31 I C 0.180 176.272 176.117 -0.041 0.000 1.196 31 I CA 0.184 61.450 61.300 -0.057 0.000 1.421 31 I CB 0.839 38.751 38.000 -0.148 0.000 1.365 31 I HN 0.224 nan 8.210 nan 0.000 0.591 32 T N 5.743 120.207 114.554 -0.150 0.000 2.771 32 T HA 0.385 4.712 4.350 -0.038 0.000 0.281 32 T C -0.875 173.725 174.700 -0.166 0.000 0.982 32 T CA -0.202 61.864 62.100 -0.057 0.000 0.978 32 T CB 0.258 69.108 68.868 -0.030 0.000 0.930 32 T HN 0.153 nan 8.240 nan 0.000 0.447 33 Y N 3.039 123.332 120.300 -0.012 0.000 2.587 33 Y HA 0.338 4.864 4.550 -0.040 0.000 0.328 33 Y C 0.663 176.560 175.900 -0.004 0.000 0.980 33 Y CA -1.260 56.834 58.100 -0.010 0.000 1.272 33 Y CB 0.305 38.750 38.460 -0.026 0.000 1.094 33 Y HN 0.461 nan 8.280 nan 0.000 0.503 34 N N 3.430 122.198 118.700 0.114 0.000 2.430 34 N HA 0.103 4.821 4.740 -0.038 0.000 0.265 34 N C -0.734 174.836 175.510 0.101 0.000 1.100 34 N CA -0.464 52.642 53.050 0.094 0.000 0.961 34 N CB 1.658 40.194 38.487 0.080 0.000 1.075 34 N HN 0.546 nan 8.380 nan 0.000 0.478 35 L N 4.292 125.559 121.223 0.073 0.000 2.433 35 L HA 0.077 4.394 4.340 -0.038 0.000 0.284 35 L C 0.762 177.668 176.870 0.060 0.000 1.120 35 L CA 0.178 55.052 54.840 0.057 0.000 0.879 35 L CB 0.453 42.518 42.059 0.010 0.000 1.232 35 L HN 0.323 nan 8.230 nan 0.000 0.454 36 V N 5.564 125.530 119.914 0.087 0.000 3.506 36 V HA 0.190 4.287 4.120 -0.038 0.000 0.263 36 V C 0.405 176.523 176.094 0.040 0.000 1.203 36 V CA 0.514 62.862 62.300 0.080 0.000 1.133 36 V CB -0.238 31.700 31.823 0.191 0.000 0.802 36 V HN 0.686 nan 8.190 nan 0.000 0.459 37 L N 0.358 121.610 121.223 0.049 0.000 2.545 37 L HA 0.624 4.941 4.340 -0.038 0.000 0.258 37 L C -2.220 174.663 176.870 0.022 0.000 0.942 37 L CA -0.688 54.170 54.840 0.031 0.000 0.855 37 L CB 2.335 44.428 42.059 0.057 0.000 1.374 37 L HN 0.004 nan 8.230 nan 0.000 0.411 38 L N 4.571 125.803 121.223 0.015 0.000 2.439 38 L HA 0.941 5.258 4.340 -0.038 0.000 0.270 38 L C -1.286 175.601 176.870 0.029 0.000 0.972 38 L CA -0.223 54.625 54.840 0.012 0.000 0.836 38 L CB 1.527 43.592 42.059 0.011 0.000 1.255 38 L HN 0.714 nan 8.230 nan 0.000 0.404 39 A N 3.790 126.628 122.820 0.030 0.000 2.393 39 A HA 0.851 5.148 4.320 -0.038 0.000 0.306 39 A C -1.240 176.374 177.584 0.051 0.000 1.050 39 A CA -0.448 51.612 52.037 0.038 0.000 0.724 39 A CB 1.566 20.585 19.000 0.031 0.000 1.248 39 A HN 0.613 nan 8.150 nan 0.000 0.424 40 E N 1.415 121.651 120.200 0.060 0.000 2.361 40 E HA 0.601 4.929 4.350 -0.038 0.000 0.270 40 E C 0.190 176.820 176.600 0.051 0.000 0.911 40 E CA 0.586 57.027 56.400 0.069 0.000 0.818 40 E CB 0.888 30.652 29.700 0.107 0.000 1.332 40 E HN 2.312 nan 8.360 nan 0.000 0.402 41 A N 4.181 127.024 122.820 0.039 0.000 5.471 41 A HA -0.299 3.998 4.320 -0.038 0.000 0.292 41 A C 1.322 178.914 177.584 0.013 0.000 2.024 41 A CA 1.288 53.338 52.037 0.022 0.000 0.716 41 A CB -1.423 17.590 19.000 0.021 0.000 1.221 41 A HN 0.788 nan 8.150 nan 0.000 0.364 42 E N 0.931 121.135 120.200 0.006 0.000 2.427 42 E HA -0.043 4.285 4.350 -0.038 0.000 0.196 42 E C 0.613 177.216 176.600 0.005 0.000 1.028 42 E CA 0.568 56.968 56.400 -0.001 0.000 0.864 42 E CB -0.015 29.681 29.700 -0.007 0.000 0.813 42 E HN 0.515 nan 8.360 nan 0.000 0.514 43 R N 0.534 121.043 120.500 0.016 0.000 2.536 43 R HA 0.573 4.891 4.340 -0.038 0.000 0.279 43 R C -0.487 175.827 176.300 0.023 0.000 1.001 43 R CA -0.594 55.517 56.100 0.018 0.000 1.027 43 R CB 1.709 32.025 30.300 0.028 0.000 1.096 43 R HN -0.038 nan 8.270 nan 0.000 0.502 44 S N 0.656 116.366 115.700 0.016 0.000 2.547 44 S HA 0.493 4.940 4.470 -0.038 0.000 0.270 44 S C -1.163 173.441 174.600 0.008 0.000 1.150 44 S CA -0.720 57.489 58.200 0.014 0.000 0.850 44 S CB 1.757 64.954 63.200 -0.004 0.000 1.118 44 S HN 0.321 nan 8.310 nan 0.000 0.461 45 L N 2.881 124.112 121.223 0.013 0.000 2.319 45 L HA 0.622 4.939 4.340 -0.038 0.000 0.281 45 L C -1.182 175.676 176.870 -0.020 0.000 1.005 45 L CA -0.375 54.469 54.840 0.006 0.000 0.828 45 L CB 0.957 43.037 42.059 0.035 0.000 1.227 45 L HN 0.518 nan 8.230 nan 0.000 0.415 46 I N 2.000 122.538 120.570 -0.054 0.000 2.436 46 I HA 0.206 4.354 4.170 -0.038 0.000 0.289 46 I C 0.105 176.152 176.117 -0.116 0.000 1.010 46 I CA -0.312 60.926 61.300 -0.104 0.000 1.098 46 I CB 2.237 40.129 38.000 -0.180 0.000 1.266 46 I HN 0.435 nan 8.210 nan 0.000 0.434 47 S N 5.060 120.684 115.700 -0.126 0.000 2.464 47 S HA 0.152 4.599 4.470 -0.038 0.000 0.313 47 S C 1.028 175.488 174.600 -0.233 0.000 1.078 47 S CA -0.561 57.560 58.200 -0.132 0.000 1.096 47 S CB 0.251 63.399 63.200 -0.087 0.000 1.032 47 S HN 0.615 nan 8.310 nan 0.000 0.498 48 K N 3.421 123.715 120.400 -0.175 0.000 2.127 48 K HA -0.158 4.139 4.320 -0.038 0.000 0.208 48 K C 0.933 177.457 176.600 -0.127 0.000 1.047 48 K CA 2.364 58.567 56.287 -0.140 0.000 0.927 48 K CB -0.096 32.360 32.500 -0.073 0.000 0.716 48 K HN 0.756 nan 8.250 nan 0.000 0.450 49 D N -1.660 118.694 120.400 -0.075 0.000 2.358 49 D HA -0.013 4.604 4.640 -0.038 0.000 0.224 49 D C -0.250 176.150 176.300 0.166 0.000 1.123 49 D CA -0.360 53.678 54.000 0.062 0.000 0.833 49 D CB -0.612 40.230 40.800 0.070 0.000 0.946 49 D HN 0.221 nan 8.370 nan 0.000 0.505 50 F N 0.042 120.031 119.950 0.064 0.000 3.034 50 F HA -0.291 4.207 4.527 -0.049 0.000 0.286 50 F C 0.629 176.446 175.800 0.028 0.000 0.804 50 F CA 0.740 58.763 58.000 0.039 0.000 1.161 50 F CB -2.371 36.629 39.000 -0.000 0.000 1.317 50 F HN 0.157 nan 8.300 nan 0.000 0.453 51 S N 0.462 116.229 115.700 0.111 0.000 2.652 51 S HA 0.659 5.106 4.470 -0.038 0.000 0.270 51 S C -2.218 172.419 174.600 0.062 0.000 1.243 51 S CA -1.448 56.801 58.200 0.082 0.000 0.999 51 S CB 1.600 64.832 63.200 0.054 0.000 0.973 51 S HN 0.037 nan 8.310 nan 0.000 0.544 52 P HA 0.146 nan 4.420 nan 0.000 0.271 52 P C -0.428 176.892 177.300 0.033 0.000 1.226 52 P CA -0.271 62.858 63.100 0.047 0.000 0.765 52 P CB 0.265 31.992 31.700 0.046 0.000 0.835 53 L N 3.670 124.910 121.223 0.028 0.000 2.540 53 L HA 0.015 4.332 4.340 -0.038 0.000 0.276 53 L C 1.528 178.417 176.870 0.030 0.000 1.212 53 L CA 0.358 55.212 54.840 0.024 0.000 0.893 53 L CB -0.261 41.813 42.059 0.024 0.000 1.138 53 L HN 0.395 nan 8.230 nan 0.000 0.491 54 N N 2.946 121.664 118.700 0.029 0.000 3.124 54 N HA 0.102 4.820 4.740 -0.038 0.000 0.284 54 N C 0.497 176.033 175.510 0.043 0.000 1.209 54 N CA -0.053 53.016 53.050 0.032 0.000 1.149 54 N CB 0.709 39.211 38.487 0.024 0.000 1.434 54 N HN 0.398 nan 8.380 nan 0.000 0.529 55 V N 0.461 120.410 119.914 0.058 0.000 2.484 55 V HA 0.249 4.346 4.120 -0.038 0.000 0.236 55 V C 1.747 177.900 176.094 0.098 0.000 1.062 55 V CA 1.026 63.381 62.300 0.091 0.000 1.081 55 V CB -1.075 30.828 31.823 0.133 0.000 0.751 55 V HN 0.625 nan 8.190 nan 0.000 0.484 56 G N 0.301 109.159 108.800 0.097 0.000 2.583 56 G HA2 -0.328 3.610 3.960 -0.038 0.000 0.292 56 G HA3 -0.328 3.610 3.960 -0.038 0.000 0.292 56 G C 0.310 175.294 174.900 0.140 0.000 1.203 56 G CA 0.218 45.373 45.100 0.092 0.000 0.987 56 G HN 0.574 nan 8.290 nan 0.000 0.554 57 S N 1.421 117.172 115.700 0.085 0.000 2.488 57 S HA 0.442 4.890 4.470 -0.038 0.000 0.278 57 S C 0.375 174.979 174.600 0.006 0.000 1.259 57 S CA 1.410 59.645 58.200 0.058 0.000 1.061 57 S CB 0.418 63.630 63.200 0.020 0.000 0.910 57 S HN 1.092 nan 8.310 nan 0.000 0.491 58 D N 2.035 122.387 120.400 -0.081 0.000 2.760 58 D HA -0.108 4.510 4.640 -0.038 0.000 0.244 58 D C 0.794 176.970 176.300 -0.206 0.000 1.096 58 D CA 0.721 54.569 54.000 -0.252 0.000 0.716 58 D CB -1.034 39.670 40.800 -0.160 0.000 1.075 58 D HN 0.788 nan 8.370 nan 0.000 0.434 59 W N 0.080 121.378 121.300 -0.004 0.000 2.392 59 W HA -0.053 4.585 4.660 -0.037 0.000 0.279 59 W C 1.600 178.121 176.519 0.004 0.000 1.225 59 W CA 0.740 58.086 57.345 0.000 0.000 1.233 59 W CB -0.765 28.696 29.460 0.002 0.000 1.122 59 W HN 0.151 nan 8.180 nan 0.000 0.561 60 K N 1.035 120.937 120.400 -0.829 0.000 2.063 60 K HA -0.135 4.163 4.320 -0.038 0.000 0.208 60 K C 2.584 179.040 176.600 -0.241 0.000 1.048 60 K CA 2.114 57.991 56.287 -0.684 0.000 0.928 60 K CB -0.355 31.579 32.500 -0.943 0.000 0.713 60 K HN 0.146 nan 8.250 nan 0.000 0.442 61 A N 1.254 123.945 122.820 -0.214 0.000 1.840 61 A HA -0.057 4.240 4.320 -0.038 0.000 0.214 61 A C 2.365 179.929 177.584 -0.034 0.000 1.198 61 A CA 1.644 53.617 52.037 -0.106 0.000 0.608 61 A CB -0.846 18.095 19.000 -0.099 0.000 0.839 61 A HN 0.319 nan 8.150 nan 0.000 0.443 62 A N -0.423 122.396 122.820 -0.002 0.000 1.927 62 A HA -0.153 4.144 4.320 -0.038 0.000 0.220 62 A C 2.169 179.786 177.584 0.055 0.000 1.185 62 A CA 1.998 54.058 52.037 0.037 0.000 0.639 62 A CB -0.716 18.327 19.000 0.072 0.000 0.820 62 A HN 0.770 nan 8.150 nan 0.000 0.451 63 L N -0.355 120.923 121.223 0.093 0.000 2.017 63 L HA -0.033 4.284 4.340 -0.038 0.000 0.208 63 L C 2.664 179.568 176.870 0.056 0.000 1.073 63 L CA 2.324 57.229 54.840 0.107 0.000 0.745 63 L CB -0.833 41.344 42.059 0.197 0.000 0.894 63 L HN 0.328 nan 8.230 nan 0.000 0.432 64 A N -0.647 122.190 122.820 0.029 0.000 2.024 64 A HA -0.042 4.256 4.320 -0.038 0.000 0.220 64 A C 2.241 179.827 177.584 0.004 0.000 1.164 64 A CA 1.580 53.622 52.037 0.007 0.000 0.643 64 A CB -0.979 18.009 19.000 -0.020 0.000 0.806 64 A HN 0.581 nan 8.150 nan 0.000 0.451 65 A N -0.987 121.836 122.820 0.005 0.000 2.275 65 A HA 0.391 4.688 4.320 -0.038 0.000 0.212 65 A C 1.308 178.895 177.584 0.006 0.000 1.201 65 A CA 0.637 52.676 52.037 0.002 0.000 0.843 65 A CB -0.421 18.579 19.000 -0.001 0.000 0.873 65 A HN 0.390 nan 8.150 nan 0.000 0.492 66 S N 0.253 115.961 115.700 0.013 0.000 2.568 66 S HA 0.231 4.678 4.470 -0.038 0.000 0.282 66 S C 1.339 175.941 174.600 0.003 0.000 1.338 66 S CA 0.671 58.878 58.200 0.010 0.000 1.045 66 S CB 0.480 63.691 63.200 0.018 0.000 0.873 66 S HN 0.651 nan 8.310 nan 0.000 0.516 67 T N 0.358 114.911 114.554 -0.002 0.000 3.084 67 T HA 0.245 4.572 4.350 -0.038 0.000 0.270 67 T C 0.186 174.879 174.700 -0.011 0.000 1.008 67 T CA -0.375 61.721 62.100 -0.006 0.000 0.900 67 T CB -0.108 68.756 68.868 -0.007 0.000 1.084 67 T HN 0.478 nan 8.240 nan 0.000 0.538 68 T N 2.959 117.506 114.554 -0.012 0.000 2.743 68 T HA 0.368 4.695 4.350 -0.038 0.000 0.293 68 T C -0.261 174.428 174.700 -0.018 0.000 0.945 68 T CA -0.582 61.505 62.100 -0.021 0.000 1.030 68 T CB 1.558 70.408 68.868 -0.030 0.000 0.912 68 T HN 0.309 nan 8.240 nan 0.000 0.483 69 K N 2.812 123.199 120.400 -0.022 0.000 2.174 69 K HA 0.250 4.548 4.320 -0.038 0.000 0.275 69 K C -0.015 176.572 176.600 -0.022 0.000 1.015 69 K CA -0.481 55.795 56.287 -0.018 0.000 0.933 69 K CB 0.578 33.068 32.500 -0.017 0.000 1.025 69 K HN 0.475 nan 8.250 nan 0.000 0.463 70 T N 4.432 118.978 114.554 -0.014 0.000 2.934 70 T HA 0.064 4.391 4.350 -0.038 0.000 0.306 70 T C 0.324 175.014 174.700 -0.017 0.000 1.042 70 T CA -0.095 61.998 62.100 -0.012 0.000 1.145 70 T CB 0.112 68.979 68.868 -0.001 0.000 0.982 70 T HN 0.388 nan 8.240 nan 0.000 0.544 71 L N 5.034 126.246 121.223 -0.019 0.000 2.417 71 L HA 0.323 4.640 4.340 -0.038 0.000 0.268 71 L C -1.962 174.904 176.870 -0.007 0.000 1.158 71 L CA -2.168 52.662 54.840 -0.017 0.000 0.819 71 L CB 0.041 42.085 42.059 -0.024 0.000 1.112 71 L HN 0.372 nan 8.230 nan 0.000 0.458 72 P HA 0.123 nan 4.420 nan 0.000 0.276 72 P C 0.866 178.130 177.300 -0.060 0.000 1.230 72 P CA -0.353 62.742 63.100 -0.007 0.000 0.776 72 P CB 0.711 32.425 31.700 0.023 0.000 0.888 73 L N 1.372 122.478 121.223 -0.195 0.000 2.085 73 L HA -0.310 4.007 4.340 -0.038 0.000 0.218 73 L C 1.646 178.364 176.870 -0.253 0.000 1.080 73 L CA 1.711 56.305 54.840 -0.411 0.000 0.776 73 L CB -0.715 40.559 42.059 -1.309 0.000 0.891 73 L HN 0.479 nan 8.230 nan 0.000 0.437 74 D N -0.225 120.118 120.400 -0.096 0.000 2.144 74 D HA -0.167 4.450 4.640 -0.038 0.000 0.199 74 D C 1.762 178.078 176.300 0.028 0.000 0.984 74 D CA 1.331 55.356 54.000 0.042 0.000 0.834 74 D CB -0.134 40.734 40.800 0.112 0.000 0.955 74 D HN 0.455 nan 8.370 nan 0.000 0.465 75 D N 0.380 120.795 120.400 0.025 0.000 2.162 75 D HA -0.089 4.528 4.640 -0.038 0.000 0.203 75 D C 2.246 178.599 176.300 0.088 0.000 0.967 75 D CA 0.112 54.142 54.000 0.050 0.000 0.840 75 D CB -0.080 40.739 40.800 0.032 0.000 0.972 75 D HN 0.140 nan 8.370 nan 0.000 0.482 76 L N 1.416 122.681 121.223 0.070 0.000 2.017 76 L HA -0.127 4.190 4.340 -0.038 0.000 0.208 76 L C 2.157 179.152 176.870 0.208 0.000 1.073 76 L CA 1.393 56.324 54.840 0.151 0.000 0.745 76 L CB -0.670 41.477 42.059 0.147 0.000 0.894 76 L HN -0.054 nan 8.230 nan 0.000 0.432 77 I N -0.242 120.403 120.570 0.123 0.000 2.127 77 I HA -0.338 3.810 4.170 -0.038 0.000 0.241 77 I C 2.650 178.837 176.117 0.116 0.000 1.075 77 I CA 1.355 62.727 61.300 0.120 0.000 1.334 77 I CB -0.852 37.136 38.000 -0.020 0.000 1.040 77 I HN 0.385 nan 8.210 nan 0.000 0.405 78 A N 0.294 123.173 122.820 0.098 0.000 1.892 78 A HA -0.341 3.957 4.320 -0.038 0.000 0.218 78 A C 2.211 179.879 177.584 0.140 0.000 1.188 78 A CA 2.470 54.564 52.037 0.095 0.000 0.631 78 A CB -1.098 17.954 19.000 0.086 0.000 0.822 78 A HN 0.586 nan 8.150 nan 0.000 0.447 79 H N 0.109 119.247 119.070 0.112 0.000 2.267 79 H HA -0.049 4.476 4.556 -0.052 0.000 0.297 79 H C 1.711 177.220 175.328 0.302 0.000 1.080 79 H CA 2.081 58.232 56.048 0.172 0.000 1.278 79 H CB -0.453 29.380 29.762 0.119 0.000 1.365 79 H HN 0.331 nan 8.280 nan 0.000 0.489 80 L N 0.243 121.534 121.223 0.113 0.000 2.261 80 L HA -0.188 4.130 4.340 -0.038 0.000 0.216 80 L C 2.400 179.239 176.870 -0.051 0.000 1.114 80 L CA 1.178 56.070 54.840 0.087 0.000 0.777 80 L CB -0.430 41.734 42.059 0.175 0.000 0.910 80 L HN 0.328 nan 8.230 nan 0.000 0.440 81 K N -0.094 120.295 120.400 -0.019 0.000 2.097 81 K HA -0.125 4.173 4.320 -0.038 0.000 0.205 81 K C 2.037 178.557 176.600 -0.132 0.000 1.050 81 K CA 1.869 58.121 56.287 -0.059 0.000 0.938 81 K CB -0.545 31.947 32.500 -0.013 0.000 0.718 81 K HN 0.451 nan 8.250 nan 0.000 0.442 82 T N -1.023 113.459 114.554 -0.121 0.000 3.163 82 T HA -0.011 4.317 4.350 -0.038 0.000 0.260 82 T C 0.994 175.450 174.700 -0.408 0.000 1.156 82 T CA 0.000 62.019 62.100 -0.135 0.000 1.072 82 T CB -0.101 68.789 68.868 0.037 0.000 0.937 82 T HN -0.023 nan 8.240 nan 0.000 0.528 83 S N 2.489 117.680 115.700 -0.847 0.000 2.549 83 S HA 0.183 4.631 4.470 -0.038 0.000 0.286 83 S C -1.433 172.760 174.600 -0.678 0.000 1.314 83 S CA -1.140 56.153 58.200 -1.512 0.000 1.062 83 S CB 0.816 63.223 63.200 -1.322 0.000 0.865 83 S HN 0.202 nan 8.310 nan 0.000 0.498 84 P HA 0.195 nan 4.420 nan 0.000 0.236 84 P C -0.408 176.775 177.300 -0.195 0.000 1.177 84 P CA 0.685 63.638 63.100 -0.246 0.000 0.773 84 P CB 0.246 31.864 31.700 -0.137 0.000 0.878 85 K N -0.706 119.553 120.400 -0.236 0.000 2.443 85 K HA 0.462 4.759 4.320 -0.038 0.000 0.251 85 K C -2.887 173.618 176.600 -0.159 0.000 0.972 85 K CA -2.828 53.367 56.287 -0.154 0.000 0.833 85 K CB 0.511 32.947 32.500 -0.106 0.000 1.317 85 K HN -0.299 nan 8.250 nan 0.000 0.441 86 P HA -0.022 nan 4.420 nan 0.000 0.261 86 P C -0.649 176.603 177.300 -0.080 0.000 1.173 86 P CA 0.024 63.069 63.100 -0.091 0.000 0.760 86 P CB 0.378 32.042 31.700 -0.060 0.000 0.783 87 V N 5.726 125.595 119.914 -0.074 0.000 2.435 87 V HA 0.380 4.478 4.120 -0.038 0.000 0.290 87 V C 0.388 176.468 176.094 -0.024 0.000 1.030 87 V CA -0.389 61.886 62.300 -0.041 0.000 0.881 87 V CB 1.401 33.197 31.823 -0.046 0.000 0.983 87 V HN 0.376 nan 8.190 nan 0.000 0.445 88 I N 5.496 126.066 120.570 -0.000 0.000 2.382 88 I HA 0.395 4.543 4.170 -0.038 0.000 0.286 88 I C -0.657 175.434 176.117 -0.043 0.000 1.002 88 I CA -0.595 60.701 61.300 -0.007 0.000 1.135 88 I CB 1.779 39.807 38.000 0.046 0.000 1.288 88 I HN 0.450 nan 8.210 nan 0.000 0.448 89 L N 8.544 129.681 121.223 -0.143 0.000 2.264 89 L HA 0.493 4.810 4.340 -0.038 0.000 0.289 89 L C -0.701 176.029 176.870 -0.233 0.000 1.044 89 L CA -0.207 54.494 54.840 -0.232 0.000 0.807 89 L CB 1.323 43.082 42.059 -0.501 0.000 1.192 89 L HN 0.302 nan 8.230 nan 0.000 0.425 90 V N 4.424 124.226 119.914 -0.186 0.000 2.350 90 V HA 0.308 4.405 4.120 -0.038 0.000 0.276 90 V C -0.584 175.371 176.094 -0.232 0.000 1.028 90 V CA -0.497 61.654 62.300 -0.249 0.000 0.860 90 V CB 1.302 32.911 31.823 -0.356 0.000 0.990 90 V HN 0.750 nan 8.190 nan 0.000 0.453 91 D N 4.170 124.457 120.400 -0.188 0.000 2.473 91 D HA 0.216 4.834 4.640 -0.038 0.000 0.226 91 D C 0.187 176.457 176.300 -0.050 0.000 1.089 91 D CA -0.299 53.658 54.000 -0.072 0.000 0.883 91 D CB 0.469 41.301 40.800 0.054 0.000 1.029 91 D HN 0.407 nan 8.370 nan 0.000 0.517 92 N N 2.974 121.618 118.700 -0.094 0.000 2.558 92 N HA 0.075 4.792 4.740 -0.038 0.000 0.281 92 N C 0.323 175.835 175.510 0.005 0.000 1.219 92 N CA 0.038 53.043 53.050 -0.075 0.000 0.942 92 N CB 0.831 39.231 38.487 -0.145 0.000 1.241 92 N HN 0.572 nan 8.380 nan 0.000 0.511 93 T N -2.741 111.842 114.554 0.047 0.000 2.766 93 T HA 0.434 4.761 4.350 -0.038 0.000 0.245 93 T C 0.838 175.587 174.700 0.082 0.000 1.045 93 T CA -0.283 61.858 62.100 0.067 0.000 1.038 93 T CB 0.855 69.773 68.868 0.085 0.000 2.089 93 T HN 0.016 nan 8.240 nan 0.000 0.546 94 S N -0.914 114.839 115.700 0.087 0.000 2.883 94 S HA 0.284 4.731 4.470 -0.038 0.000 0.227 94 S C 0.065 174.713 174.600 0.080 0.000 0.779 94 S CA -0.306 57.946 58.200 0.086 0.000 1.232 94 S CB -0.694 62.550 63.200 0.072 0.000 1.314 94 S HN 0.830 nan 8.310 nan 0.000 0.554 95 S N 1.406 117.163 115.700 0.095 0.000 2.549 95 S HA 0.648 5.095 4.470 -0.038 0.000 0.279 95 S C 1.373 176.032 174.600 0.098 0.000 1.321 95 S CA 0.190 58.457 58.200 0.111 0.000 1.054 95 S CB 1.013 64.304 63.200 0.151 0.000 0.899 95 S HN 0.689 nan 8.310 nan 0.000 0.497 96 A N 5.097 127.980 122.820 0.104 0.000 1.903 96 A HA 0.081 4.379 4.320 -0.038 0.000 0.213 96 A C 1.769 179.424 177.584 0.118 0.000 1.185 96 A CA 0.895 52.973 52.037 0.068 0.000 0.628 96 A CB -1.185 17.854 19.000 0.066 0.000 0.830 96 A HN 1.006 nan 8.150 nan 0.000 0.446 97 Y N 1.100 121.444 120.300 0.074 0.000 2.040 97 Y HA -0.317 4.203 4.550 -0.051 0.000 0.275 97 Y C 2.063 178.118 175.900 0.258 0.000 1.171 97 Y CA 2.214 60.403 58.100 0.148 0.000 1.123 97 Y CB -0.413 38.116 38.460 0.115 0.000 0.963 97 Y HN 0.295 nan 8.280 nan 0.000 0.493 98 I N -0.185 120.545 120.570 0.266 0.000 2.163 98 I HA -0.374 3.773 4.170 -0.038 0.000 0.243 98 I C 2.694 178.969 176.117 0.264 0.000 1.085 98 I CA 1.337 62.796 61.300 0.265 0.000 1.347 98 I CB -0.989 37.186 38.000 0.292 0.000 1.044 98 I HN 0.354 nan 8.210 nan 0.000 0.408 99 A N 1.149 123.959 122.820 -0.017 0.000 1.917 99 A HA -0.183 4.115 4.320 -0.038 0.000 0.219 99 A C 2.396 179.804 177.584 -0.292 0.000 1.182 99 A CA 1.976 53.692 52.037 -0.535 0.000 0.633 99 A CB -1.534 17.188 19.000 -0.465 0.000 0.819 99 A HN 0.501 nan 8.150 nan 0.000 0.448 100 G N -2.434 106.303 108.800 -0.106 0.000 2.527 100 G HA2 -0.102 3.835 3.960 -0.038 0.000 0.219 100 G HA3 -0.102 3.835 3.960 -0.038 0.000 0.219 100 G C 1.049 175.823 174.900 -0.210 0.000 1.117 100 G CA 0.877 45.883 45.100 -0.157 0.000 0.759 100 G HN 0.499 nan 8.290 nan 0.000 0.556 101 F N -1.619 118.257 119.950 -0.124 0.000 2.721 101 F HA 0.314 4.800 4.527 -0.068 0.000 0.301 101 F C 2.042 177.901 175.800 0.099 0.000 1.096 101 F CA -0.658 57.257 58.000 -0.141 0.000 1.308 101 F CB 0.169 38.979 39.000 -0.316 0.000 1.086 101 F HN 0.121 nan 8.300 nan 0.000 0.587 102 Y N 0.744 121.168 120.300 0.207 0.000 2.096 102 Y HA -0.406 4.112 4.550 -0.053 0.000 0.278 102 Y C 2.850 178.788 175.900 0.064 0.000 1.192 102 Y CA 1.542 59.766 58.100 0.205 0.000 1.143 102 Y CB -0.797 37.624 38.460 -0.065 0.000 0.963 102 Y HN 0.123 nan 8.280 nan 0.000 0.505 103 T N -1.727 112.882 114.554 0.092 0.000 2.788 103 T HA -0.196 4.131 4.350 -0.038 0.000 0.268 103 T C 1.548 176.233 174.700 -0.025 0.000 1.044 103 T CA 1.519 63.609 62.100 -0.016 0.000 1.139 103 T CB -0.293 68.531 68.868 -0.074 0.000 0.867 103 T HN 0.286 nan 8.240 nan 0.000 0.454 104 K N -0.062 120.299 120.400 -0.066 0.000 2.057 104 K HA 0.052 4.349 4.320 -0.038 0.000 0.206 104 K C 1.942 178.515 176.600 -0.044 0.000 1.050 104 K CA 1.206 57.427 56.287 -0.109 0.000 0.935 104 K CB -0.322 32.061 32.500 -0.196 0.000 0.715 104 K HN 0.282 nan 8.250 nan 0.000 0.439 105 F N 0.788 120.757 119.950 0.032 0.000 2.031 105 F HA -0.235 4.334 4.527 0.069 0.000 0.295 105 F C 2.360 178.122 175.800 -0.064 0.000 1.133 105 F CA 1.014 59.008 58.000 -0.010 0.000 1.188 105 F CB -1.015 37.960 39.000 -0.042 0.000 0.974 105 F HN -0.254 nan 8.300 nan 0.000 0.473 106 V N -0.043 119.946 119.914 0.125 0.000 2.282 106 V HA -0.321 3.776 4.120 -0.038 0.000 0.249 106 V C 2.042 178.112 176.094 -0.040 0.000 1.057 106 V CA 2.251 64.542 62.300 -0.015 0.000 1.032 106 V CB -0.783 30.991 31.823 -0.082 0.000 0.645 106 V HN 0.326 nan 8.190 nan 0.000 0.447 107 E N -0.045 120.135 120.200 -0.033 0.000 2.409 107 E HA -0.100 4.227 4.350 -0.038 0.000 0.198 107 E C 1.270 177.847 176.600 -0.039 0.000 1.024 107 E CA 0.434 56.807 56.400 -0.046 0.000 0.861 107 E CB -0.098 29.574 29.700 -0.047 0.000 0.788 107 E HN 0.558 nan 8.360 nan 0.000 0.521 108 N N -0.329 118.361 118.700 -0.017 0.000 2.279 108 N HA 0.053 4.770 4.740 -0.038 0.000 0.226 108 N C 0.506 176.002 175.510 -0.023 0.000 1.126 108 N CA 0.634 53.676 53.050 -0.014 0.000 0.846 108 N CB 1.428 39.920 38.487 0.010 0.000 1.050 108 N HN 0.222 nan 8.380 nan 0.000 0.502 109 G N 0.766 109.534 108.800 -0.052 0.000 2.162 109 G HA2 -0.237 3.700 3.960 -0.038 0.000 0.260 109 G HA3 -0.237 3.700 3.960 -0.038 0.000 0.260 109 G C -0.008 174.848 174.900 -0.074 0.000 0.976 109 G CA -0.212 44.837 45.100 -0.086 0.000 0.655 109 G HN 0.238 nan 8.290 nan 0.000 0.533 110 I N 2.007 122.563 120.570 -0.023 0.000 2.325 110 I HA 0.424 4.571 4.170 -0.038 0.000 0.291 110 I C 0.824 176.901 176.117 -0.068 0.000 1.019 110 I CA -0.690 60.598 61.300 -0.021 0.000 1.302 110 I CB 0.902 38.946 38.000 0.073 0.000 1.401 110 I HN 0.041 nan 8.210 nan 0.000 0.485 111 S N 6.975 122.634 115.700 -0.070 0.000 2.601 111 S HA 0.664 5.111 4.470 -0.038 0.000 0.271 111 S C 0.092 174.634 174.600 -0.097 0.000 1.305 111 S CA -0.433 57.747 58.200 -0.032 0.000 1.022 111 S CB 1.402 64.650 63.200 0.079 0.000 0.940 111 S HN 0.368 nan 8.310 nan 0.000 0.525 112 I N 1.334 121.853 120.570 -0.085 0.000 2.545 112 I HA 0.651 4.798 4.170 -0.038 0.000 0.292 112 I C -0.331 175.777 176.117 -0.014 0.000 1.040 112 I CA -0.814 60.373 61.300 -0.188 0.000 1.068 112 I CB 1.917 39.651 38.000 -0.443 0.000 1.251 112 I HN 0.629 nan 8.210 nan 0.000 0.424 113 A N 3.708 126.498 122.820 -0.050 0.000 2.356 113 A HA 0.889 5.186 4.320 -0.038 0.000 0.310 113 A C -0.551 177.012 177.584 -0.036 0.000 1.075 113 A CA -0.526 51.522 52.037 0.017 0.000 0.746 113 A CB 1.910 20.898 19.000 -0.020 0.000 1.221 113 A HN 0.674 nan 8.150 nan 0.000 0.443 114 T N 2.276 116.860 114.554 0.050 0.000 2.827 114 T HA 0.636 4.964 4.350 -0.038 0.000 0.328 114 T C -2.864 171.896 174.700 0.100 0.000 1.598 114 T CA -0.473 61.664 62.100 0.061 0.000 1.043 114 T CB 2.111 71.100 68.868 0.203 0.000 1.447 114 T HN 0.344 nan 8.240 nan 0.000 0.491 115 P HA 0.221 nan 4.420 nan 0.000 0.282 115 P C -0.226 177.158 177.300 0.141 0.000 1.327 115 P CA -0.134 63.015 63.100 0.082 0.000 0.949 115 P CB -0.126 31.595 31.700 0.036 0.000 1.445 116 N N 1.430 120.258 118.700 0.214 0.000 2.399 116 N HA 0.060 4.777 4.740 -0.038 0.000 0.259 116 N C 0.905 176.627 175.510 0.354 0.000 1.160 116 N CA -0.230 52.969 53.050 0.249 0.000 0.946 116 N CB 0.459 39.104 38.487 0.263 0.000 1.156 116 N HN -0.124 nan 8.380 nan 0.000 0.489 117 K N 2.215 122.778 120.400 0.272 0.000 2.365 117 K HA -0.071 4.227 4.320 -0.038 0.000 0.199 117 K C 1.528 178.321 176.600 0.321 0.000 1.045 117 K CA 0.565 57.050 56.287 0.330 0.000 0.962 117 K CB 0.222 32.852 32.500 0.216 0.000 0.759 117 K HN 0.489 nan 8.250 nan 0.000 0.469 118 K N 1.044 121.547 120.400 0.172 0.000 2.000 118 K HA -0.187 4.111 4.320 -0.038 0.000 0.218 118 K C 2.225 178.800 176.600 -0.042 0.000 1.053 118 K CA 1.867 58.185 56.287 0.052 0.000 0.946 118 K CB -0.787 31.703 32.500 -0.015 0.000 0.723 118 K HN 0.170 nan 8.250 nan 0.000 0.446 119 A N 0.643 123.289 122.820 -0.290 0.000 2.024 119 A HA -0.135 4.162 4.320 -0.038 0.000 0.220 119 A C 1.936 179.275 177.584 -0.410 0.000 1.164 119 A CA 1.446 53.148 52.037 -0.558 0.000 0.643 119 A CB -0.742 17.521 19.000 -1.229 0.000 0.806 119 A HN 0.291 nan 8.150 nan 0.000 0.451 120 F N 0.102 120.115 119.950 0.105 0.000 2.754 120 F HA 0.088 4.596 4.527 -0.032 0.000 0.297 120 F C 1.636 177.641 175.800 0.342 0.000 1.122 120 F CA 0.809 59.006 58.000 0.328 0.000 1.400 120 F CB 0.196 39.380 39.000 0.307 0.000 1.117 120 F HN 0.200 nan 8.300 nan 0.000 0.587 121 S N -2.055 113.832 115.700 0.312 0.000 2.525 121 S HA 0.378 4.826 4.470 -0.038 0.000 0.242 121 S C 0.284 174.954 174.600 0.116 0.000 1.164 121 S CA -0.347 57.974 58.200 0.201 0.000 1.154 121 S CB 0.216 63.522 63.200 0.176 0.000 0.875 121 S HN 0.089 nan 8.310 nan 0.000 0.482 122 S N 1.782 117.545 115.700 0.106 0.000 3.617 122 S HA 0.377 4.824 4.470 -0.038 0.000 0.220 122 S C -0.811 173.825 174.600 0.059 0.000 1.040 122 S CA -0.483 57.748 58.200 0.051 0.000 1.454 122 S CB 0.276 63.478 63.200 0.005 0.000 1.045 122 S HN 0.722 nan 8.310 nan 0.000 0.658 123 D N 1.394 121.821 120.400 0.046 0.000 2.264 123 D HA 0.145 4.763 4.640 -0.038 0.000 0.249 123 D C 1.402 177.755 176.300 0.089 0.000 1.070 123 D CA -0.352 53.676 54.000 0.046 0.000 0.912 123 D CB 0.890 41.704 40.800 0.024 0.000 1.193 123 D HN 0.466 nan 8.370 nan 0.000 0.427 124 L N 1.476 122.740 121.223 0.069 0.000 2.129 124 L HA -0.252 4.066 4.340 -0.038 0.000 0.212 124 L C 2.715 179.689 176.870 0.174 0.000 1.087 124 L CA 1.669 56.571 54.840 0.103 0.000 0.757 124 L CB -0.498 41.578 42.059 0.029 0.000 0.896 124 L HN 0.625 nan 8.230 nan 0.000 0.434 125 A N 0.389 123.273 122.820 0.106 0.000 1.883 125 A HA -0.255 4.043 4.320 -0.038 0.000 0.217 125 A C 2.436 180.081 177.584 0.102 0.000 1.186 125 A CA 2.523 54.614 52.037 0.090 0.000 0.624 125 A CB -1.094 17.930 19.000 0.041 0.000 0.822 125 A HN 0.526 nan 8.150 nan 0.000 0.444 126 T N -3.828 110.776 114.554 0.083 0.000 2.881 126 T HA -0.197 4.131 4.350 -0.038 0.000 0.270 126 T C 1.766 176.524 174.700 0.096 0.000 1.068 126 T CA 1.189 63.313 62.100 0.039 0.000 1.131 126 T CB -0.439 68.420 68.868 -0.016 0.000 0.871 126 T HN 0.669 nan 8.240 nan 0.000 0.479 127 W N 2.694 124.013 121.300 0.032 0.000 2.408 127 W HA -0.030 4.608 4.660 -0.036 0.000 0.311 127 W C 1.584 178.244 176.519 0.234 0.000 1.190 127 W CA 0.906 58.341 57.345 0.150 0.000 1.321 127 W CB -0.288 29.270 29.460 0.164 0.000 1.143 127 W HN 0.087 nan 8.180 nan 0.000 0.501 128 K N 0.817 121.485 120.400 0.448 0.000 2.152 128 K HA -0.152 4.146 4.320 -0.038 0.000 0.206 128 K C 2.190 178.872 176.600 0.135 0.000 1.048 128 K CA 1.632 58.106 56.287 0.313 0.000 0.933 128 K CB -1.148 31.494 32.500 0.238 0.000 0.721 128 K HN 0.239 nan 8.250 nan 0.000 0.447 129 A N 1.482 124.340 122.820 0.063 0.000 1.898 129 A HA -0.068 4.229 4.320 -0.038 0.000 0.216 129 A C 2.247 179.761 177.584 -0.117 0.000 1.181 129 A CA 0.980 53.006 52.037 -0.019 0.000 0.620 129 A CB -0.583 18.399 19.000 -0.030 0.000 0.819 129 A HN 0.196 nan 8.150 nan 0.000 0.442 130 L N -2.052 119.022 121.223 -0.249 0.000 2.362 130 L HA -0.062 4.256 4.340 -0.038 0.000 0.219 130 L C 0.927 177.328 176.870 -0.781 0.000 1.134 130 L CA 0.803 55.313 54.840 -0.550 0.000 0.807 130 L CB -0.322 41.250 42.059 -0.812 0.000 0.927 130 L HN 0.421 nan 8.230 nan 0.000 0.447 131 F N -1.868 117.969 119.950 -0.189 0.000 2.735 131 F HA 0.094 4.603 4.527 -0.030 0.000 0.308 131 F C 2.044 177.813 175.800 -0.052 0.000 1.112 131 F CA -0.088 57.828 58.000 -0.140 0.000 1.235 131 F CB 0.009 38.869 39.000 -0.234 0.000 1.027 131 F HN -0.036 nan 8.300 nan 0.000 0.528 132 S N -0.603 115.138 115.700 0.068 0.000 2.507 132 S HA -0.168 4.279 4.470 -0.038 0.000 0.235 132 S C 0.724 175.357 174.600 0.055 0.000 0.988 132 S CA 0.604 58.841 58.200 0.062 0.000 0.944 132 S CB -0.940 62.276 63.200 0.026 0.000 0.762 132 S HN 0.594 nan 8.310 nan 0.000 0.526 133 N N 1.050 119.783 118.700 0.056 0.000 2.727 133 N HA -0.148 4.569 4.740 -0.038 0.000 0.249 133 N C -0.820 174.702 175.510 0.020 0.000 1.048 133 N CA 0.475 53.563 53.050 0.063 0.000 0.714 133 N CB -1.047 37.503 38.487 0.105 0.000 0.959 133 N HN 0.606 nan 8.380 nan 0.000 0.544 134 K N 0.059 120.450 120.400 -0.014 0.000 2.319 134 K HA 0.041 4.338 4.320 -0.038 0.000 0.265 134 K C -1.319 175.253 176.600 -0.046 0.000 1.000 134 K CA -1.327 54.945 56.287 -0.025 0.000 0.943 134 K CB 0.479 32.958 32.500 -0.035 0.000 0.950 134 K HN -0.069 nan 8.250 nan 0.000 0.485 135 P HA -0.200 nan 4.420 nan 0.000 0.214 135 P C 0.981 178.229 177.300 -0.086 0.000 1.163 135 P CA 1.487 64.558 63.100 -0.049 0.000 0.889 135 P CB -0.111 31.571 31.700 -0.031 0.000 0.790 136 T N -4.482 110.027 114.554 -0.076 0.000 3.284 136 T HA 0.045 4.372 4.350 -0.038 0.000 0.252 136 T C 0.556 175.188 174.700 -0.112 0.000 1.144 136 T CA -0.131 61.916 62.100 -0.087 0.000 1.021 136 T CB -1.331 67.499 68.868 -0.063 0.000 0.984 136 T HN 0.111 nan 8.240 nan 0.000 0.545 137 N N 0.444 119.061 118.700 -0.139 0.000 2.509 137 N HA 0.520 5.237 4.740 -0.038 0.000 0.287 137 N C 0.188 175.535 175.510 -0.271 0.000 1.121 137 N CA -0.869 52.085 53.050 -0.161 0.000 0.977 137 N CB 1.148 39.555 38.487 -0.132 0.000 1.167 137 N HN 0.386 nan 8.380 nan 0.000 0.476 138 G N 0.722 109.385 108.800 -0.227 0.000 2.451 138 G HA2 0.390 4.328 3.960 -0.038 0.000 0.303 138 G HA3 0.390 4.328 3.960 -0.038 0.000 0.303 138 G C -0.521 174.234 174.900 -0.242 0.000 1.166 138 G CA -0.551 44.378 45.100 -0.284 0.000 0.884 138 G HN 0.401 nan 8.290 nan 0.000 0.514 139 F N -0.461 119.507 119.950 0.030 0.000 2.496 139 F HA 0.347 4.853 4.527 -0.036 0.000 0.344 139 F C 0.603 176.450 175.800 0.079 0.000 1.155 139 F CA -0.225 57.833 58.000 0.097 0.000 1.302 139 F CB 1.370 40.520 39.000 0.249 0.000 1.159 139 F HN 0.032 nan 8.300 nan 0.000 0.595 140 V N 3.323 123.398 119.914 0.268 0.000 2.380 140 V HA 0.284 4.381 4.120 -0.038 0.000 0.286 140 V C -1.131 175.097 176.094 0.223 0.000 1.015 140 V CA -0.814 61.557 62.300 0.118 0.000 0.834 140 V CB 0.702 32.366 31.823 -0.265 0.000 1.009 140 V HN 0.489 nan 8.190 nan 0.000 0.428 141 Y N 4.002 124.431 120.300 0.214 0.000 2.429 141 Y HA 0.657 5.182 4.550 -0.040 0.000 0.342 141 Y C 0.783 176.825 175.900 0.237 0.000 1.004 141 Y CA -0.914 57.330 58.100 0.239 0.000 1.075 141 Y CB 1.846 40.368 38.460 0.102 0.000 1.214 141 Y HN 0.774 nan 8.280 nan 0.000 0.455 142 H N 0.793 119.880 119.070 0.029 0.000 3.064 142 H HA 0.227 4.761 4.556 -0.036 0.000 0.232 142 H C 0.695 175.965 175.328 -0.097 0.000 1.308 142 H CA -0.224 55.732 56.048 -0.152 0.000 1.010 142 H CB -0.225 29.092 29.762 -0.741 0.000 2.408 142 H HN 0.645 nan 8.280 nan 0.000 0.599 143 E N 2.529 122.646 120.200 -0.139 0.000 2.108 143 E HA -0.184 4.144 4.350 -0.038 0.000 0.203 143 E C 2.190 178.753 176.600 -0.061 0.000 1.022 143 E CA 2.376 58.703 56.400 -0.121 0.000 0.823 143 E CB -0.352 29.340 29.700 -0.013 0.000 0.744 143 E HN 0.570 nan 8.360 nan 0.000 0.456 144 A N -0.653 122.161 122.820 -0.010 0.000 2.186 144 A HA -0.162 4.136 4.320 -0.038 0.000 0.219 144 A C 2.266 179.872 177.584 0.037 0.000 1.159 144 A CA 1.825 53.873 52.037 0.019 0.000 0.680 144 A CB -0.852 18.163 19.000 0.026 0.000 0.787 144 A HN 0.359 nan 8.150 nan 0.000 0.467 145 T N -0.975 113.594 114.554 0.025 0.000 2.833 145 T HA 0.032 4.360 4.350 -0.038 0.000 0.269 145 T C 0.476 175.233 174.700 0.094 0.000 1.054 145 T CA 1.401 63.544 62.100 0.072 0.000 1.135 145 T CB -0.122 68.793 68.868 0.079 0.000 0.869 145 T HN 0.110 nan 8.240 nan 0.000 0.466 146 V N 0.401 120.361 119.914 0.075 0.000 2.409 146 V HA 0.613 4.710 4.120 -0.038 0.000 0.290 146 V C 0.880 177.053 176.094 0.132 0.000 1.017 146 V CA -0.250 62.134 62.300 0.140 0.000 0.841 146 V CB 0.835 32.754 31.823 0.160 0.000 1.003 146 V HN 0.498 nan 8.190 nan 0.000 0.426 147 G N 3.930 112.819 108.800 0.149 0.000 2.148 147 G HA2 0.030 3.967 3.960 -0.038 0.000 0.254 147 G HA3 0.030 3.967 3.960 -0.038 0.000 0.254 147 G C 0.829 175.755 174.900 0.043 0.000 0.981 147 G CA 0.809 45.958 45.100 0.081 0.000 0.670 147 G HN 2.366 nan 8.290 nan 0.000 0.528 148 A N -1.600 121.249 122.820 0.049 0.000 5.277 148 A HA 0.138 4.436 4.320 -0.038 0.000 0.304 148 A C 2.745 180.341 177.584 0.019 0.000 1.976 148 A CA 2.695 54.751 52.037 0.031 0.000 0.715 148 A CB -1.365 17.648 19.000 0.021 0.000 1.275 148 A HN 2.161 nan 8.150 nan 0.000 0.367 149 G N -0.431 108.376 108.800 0.012 0.000 2.534 149 G HA2 0.344 4.282 3.960 -0.038 0.000 0.217 149 G HA3 0.344 4.282 3.960 -0.038 0.000 0.217 149 G C 0.737 175.637 174.900 0.001 0.000 1.128 149 G CA 0.743 45.848 45.100 0.008 0.000 0.784 149 G HN 0.864 nan 8.290 nan 0.000 0.542 150 L N 1.103 122.324 121.223 -0.004 0.000 2.514 150 L HA 0.130 4.447 4.340 -0.038 0.000 0.280 150 L C -1.795 175.074 176.870 -0.002 0.000 1.223 150 L CA -1.339 53.492 54.840 -0.015 0.000 0.864 150 L CB 0.560 42.604 42.059 -0.025 0.000 1.118 150 L HN -0.044 nan 8.230 nan 0.000 0.494 151 P HA 0.042 nan 4.420 nan 0.000 0.231 151 P C 0.652 177.989 177.300 0.063 0.000 1.756 151 P CA 0.040 63.153 63.100 0.023 0.000 0.990 151 P CB -0.091 31.615 31.700 0.009 0.000 1.973 152 I N -0.017 120.588 120.570 0.058 0.000 2.188 152 I HA -0.126 4.021 4.170 -0.038 0.000 0.237 152 I C 1.972 178.152 176.117 0.104 0.000 1.073 152 I CA 1.077 62.437 61.300 0.099 0.000 1.359 152 I CB -1.074 36.983 38.000 0.095 0.000 1.083 152 I HN 0.052 nan 8.210 nan 0.000 0.412 153 I N 1.566 122.149 120.570 0.022 0.000 2.226 153 I HA -0.256 3.891 4.170 -0.038 0.000 0.245 153 I C 2.893 179.001 176.117 -0.014 0.000 1.100 153 I CA 1.726 62.999 61.300 -0.045 0.000 1.374 153 I CB -0.864 36.990 38.000 -0.244 0.000 1.057 153 I HN 0.266 nan 8.210 nan 0.000 0.413 154 S N 0.320 116.037 115.700 0.028 0.000 2.368 154 S HA -0.250 4.198 4.470 -0.038 0.000 0.225 154 S C 2.145 176.810 174.600 0.107 0.000 1.030 154 S CA 1.108 59.348 58.200 0.067 0.000 0.999 154 S CB -1.240 62.019 63.200 0.099 0.000 0.844 154 S HN 0.379 nan 8.310 nan 0.000 0.459 155 F N 2.622 122.570 119.950 -0.003 0.000 2.113 155 F HA 0.145 4.649 4.527 -0.038 0.000 0.297 155 F C 1.973 177.781 175.800 0.013 0.000 1.103 155 F CA 0.817 58.820 58.000 0.005 0.000 1.248 155 F CB -0.599 38.394 39.000 -0.011 0.000 0.999 155 F HN 0.143 nan 8.300 nan 0.000 0.475 156 L N -0.350 120.815 121.223 -0.098 0.000 2.012 156 L HA -0.249 4.068 4.340 -0.038 0.000 0.210 156 L C 2.634 179.406 176.870 -0.163 0.000 1.073 156 L CA 1.526 56.266 54.840 -0.168 0.000 0.748 156 L CB -0.677 41.364 42.059 -0.029 0.000 0.891 156 L HN -0.007 nan 8.230 nan 0.000 0.431 157 R N -0.008 120.434 120.500 -0.097 0.000 2.096 157 R HA -0.187 4.131 4.340 -0.038 0.000 0.235 157 R C 2.158 178.405 176.300 -0.088 0.000 1.127 157 R CA 1.398 57.448 56.100 -0.083 0.000 0.968 157 R CB -0.363 29.894 30.300 -0.071 0.000 0.861 157 R HN 0.411 nan 8.270 nan 0.000 0.440 158 E N 0.439 120.580 120.200 -0.097 0.000 2.015 158 E HA -0.170 4.157 4.350 -0.038 0.000 0.191 158 E C 1.826 178.353 176.600 -0.123 0.000 0.991 158 E CA 1.668 58.022 56.400 -0.077 0.000 0.802 158 E CB -0.159 29.529 29.700 -0.020 0.000 0.759 158 E HN 0.463 nan 8.360 nan 0.000 0.447 159 I N -1.203 119.211 120.570 -0.260 0.000 2.454 159 I HA -0.159 3.989 4.170 -0.038 0.000 0.254 159 I C 2.104 178.146 176.117 -0.125 0.000 1.156 159 I CA 1.080 62.254 61.300 -0.211 0.000 1.433 159 I CB -0.319 37.474 38.000 -0.344 0.000 1.082 159 I HN 0.113 nan 8.210 nan 0.000 0.432 160 I N 0.914 121.412 120.570 -0.120 0.000 2.439 160 I HA -0.191 3.956 4.170 -0.038 0.000 0.251 160 I C 2.689 178.777 176.117 -0.047 0.000 1.139 160 I CA 1.137 62.395 61.300 -0.070 0.000 1.438 160 I CB -0.322 37.641 38.000 -0.062 0.000 1.085 160 I HN 0.329 nan 8.210 nan 0.000 0.427 161 Q N 0.195 119.967 119.800 -0.046 0.000 2.119 161 Q HA -0.162 4.156 4.340 -0.038 0.000 0.201 161 Q C 2.145 178.132 176.000 -0.021 0.000 0.972 161 Q CA 2.074 57.861 55.803 -0.026 0.000 0.847 161 Q CB -0.209 28.518 28.738 -0.019 0.000 0.903 161 Q HN 0.590 nan 8.270 nan 0.000 0.433 162 T N -3.057 111.481 114.554 -0.028 0.000 3.051 162 T HA 0.087 4.414 4.350 -0.038 0.000 0.269 162 T C 1.327 176.013 174.700 -0.023 0.000 1.127 162 T CA 0.812 62.899 62.100 -0.021 0.000 1.107 162 T CB 0.218 69.074 68.868 -0.019 0.000 0.898 162 T HN 0.480 nan 8.240 nan 0.000 0.517 163 G N 0.530 109.314 108.800 -0.026 0.000 2.192 163 G HA2 -0.160 3.778 3.960 -0.038 0.000 0.193 163 G HA3 -0.160 3.778 3.960 -0.038 0.000 0.193 163 G C -0.293 174.590 174.900 -0.027 0.000 0.999 163 G CA -0.117 44.969 45.100 -0.023 0.000 0.659 163 G HN 0.596 nan 8.290 nan 0.000 0.503 164 D N 1.040 121.419 120.400 -0.035 0.000 2.344 164 D HA 0.487 5.104 4.640 -0.038 0.000 0.244 164 D C 0.191 176.478 176.300 -0.022 0.000 1.134 164 D CA 0.175 54.158 54.000 -0.030 0.000 0.930 164 D CB 0.641 41.424 40.800 -0.029 0.000 1.175 164 D HN 0.416 nan 8.370 nan 0.000 0.437 165 E N 1.068 121.263 120.200 -0.008 0.000 2.185 165 E HA 0.293 4.620 4.350 -0.038 0.000 0.261 165 E C -0.668 175.938 176.600 0.009 0.000 0.879 165 E CA -0.847 55.550 56.400 -0.005 0.000 0.756 165 E CB 2.030 31.727 29.700 -0.005 0.000 1.152 165 E HN 0.140 nan 8.360 nan 0.000 0.416 166 V N 3.592 123.508 119.914 0.004 0.000 2.585 166 V HA -0.051 4.046 4.120 -0.038 0.000 0.296 166 V C 0.992 177.095 176.094 0.016 0.000 1.035 166 V CA 0.754 63.064 62.300 0.017 0.000 1.084 166 V CB 0.817 32.644 31.823 0.005 0.000 0.953 166 V HN 0.800 nan 8.190 nan 0.000 0.483 167 E N 2.964 123.182 120.200 0.030 0.000 2.207 167 E HA 0.232 4.560 4.350 -0.038 0.000 0.197 167 E C -0.005 176.606 176.600 0.019 0.000 0.914 167 E CA 0.272 56.684 56.400 0.021 0.000 0.914 167 E CB 0.530 30.246 29.700 0.028 0.000 0.893 167 E HN 0.583 nan 8.360 nan 0.000 0.479 168 K N 0.688 121.110 120.400 0.036 0.000 2.502 168 K HA 0.451 4.749 4.320 -0.038 0.000 0.257 168 K C -1.245 175.396 176.600 0.068 0.000 0.938 168 K CA -0.623 55.688 56.287 0.039 0.000 0.819 168 K CB 2.566 35.087 32.500 0.035 0.000 1.333 168 K HN -0.079 nan 8.250 nan 0.000 0.434 169 I N 1.518 122.136 120.570 0.080 0.000 2.545 169 I HA 0.395 4.542 4.170 -0.038 0.000 0.292 169 I C -0.586 175.638 176.117 0.178 0.000 1.040 169 I CA -0.451 60.933 61.300 0.139 0.000 1.068 169 I CB 1.885 39.981 38.000 0.160 0.000 1.251 169 I HN 0.735 nan 8.210 nan 0.000 0.424 170 E N 3.052 123.392 120.200 0.233 0.000 2.311 170 E HA 0.671 4.998 4.350 -0.038 0.000 0.281 170 E C -1.137 175.659 176.600 0.328 0.000 0.905 170 E CA -0.469 56.103 56.400 0.287 0.000 0.778 170 E CB 2.648 32.486 29.700 0.231 0.000 1.240 170 E HN 0.907 nan 8.360 nan 0.000 0.410 171 G N 2.840 111.823 108.800 0.305 0.000 2.559 171 G HA2 0.418 4.355 3.960 -0.038 0.000 0.291 171 G HA3 0.418 4.355 3.960 -0.038 0.000 0.291 171 G C -1.398 173.352 174.900 -0.250 0.000 1.424 171 G CA -0.770 44.228 45.100 -0.169 0.000 0.786 171 G HN 0.429 nan 8.290 nan 0.000 0.485 172 I N 1.084 121.329 120.570 -0.541 0.000 2.330 172 I HA 0.285 4.433 4.170 -0.038 0.000 0.286 172 I C -0.458 175.486 176.117 -0.289 0.000 1.025 172 I CA -0.453 60.703 61.300 -0.239 0.000 1.197 172 I CB 0.934 38.751 38.000 -0.304 0.000 1.358 172 I HN 0.325 nan 8.210 nan 0.000 0.467 173 F N 3.301 123.289 119.950 0.063 0.000 2.668 173 F HA 0.239 4.744 4.527 -0.037 0.000 0.297 173 F C 1.002 176.855 175.800 0.089 0.000 1.124 173 F CA -0.218 57.824 58.000 0.070 0.000 1.353 173 F CB 0.256 39.309 39.000 0.089 0.000 0.992 173 F HN 0.307 nan 8.300 nan 0.000 0.524 174 S N -0.438 115.401 115.700 0.230 0.000 2.736 174 S HA 0.510 4.958 4.470 -0.038 0.000 0.285 174 S C 1.071 175.758 174.600 0.145 0.000 1.163 174 S CA -0.247 58.061 58.200 0.181 0.000 1.025 174 S CB 0.941 64.250 63.200 0.182 0.000 1.030 174 S HN 0.347 nan 8.310 nan 0.000 0.486 175 G N 3.088 111.958 108.800 0.117 0.000 2.440 175 G HA2 -0.160 3.777 3.960 -0.038 0.000 0.218 175 G HA3 -0.160 3.777 3.960 -0.038 0.000 0.218 175 G C 1.208 176.231 174.900 0.204 0.000 1.154 175 G CA 1.748 46.924 45.100 0.127 0.000 0.767 175 G HN 0.680 nan 8.290 nan 0.000 0.552 176 T N 1.322 115.981 114.554 0.175 0.000 2.668 176 T HA -0.024 4.304 4.350 -0.038 0.000 0.262 176 T C 2.413 177.255 174.700 0.237 0.000 1.045 176 T CA 0.972 63.197 62.100 0.209 0.000 1.152 176 T CB -0.286 68.660 68.868 0.130 0.000 0.864 176 T HN 0.138 nan 8.240 nan 0.000 0.419 177 L N 0.997 122.332 121.223 0.186 0.000 2.191 177 L HA -0.072 4.246 4.340 -0.038 0.000 0.212 177 L C 2.799 179.891 176.870 0.369 0.000 1.103 177 L CA 0.874 55.866 54.840 0.253 0.000 0.769 177 L CB -0.521 41.592 42.059 0.089 0.000 0.908 177 L HN 0.295 nan 8.230 nan 0.000 0.438 178 S N -0.755 115.110 115.700 0.274 0.000 2.377 178 S HA -0.209 4.238 4.470 -0.038 0.000 0.223 178 S C 2.052 176.808 174.600 0.259 0.000 1.030 178 S CA 0.692 59.035 58.200 0.238 0.000 0.970 178 S CB -0.267 63.018 63.200 0.141 0.000 0.830 178 S HN 0.481 nan 8.310 nan 0.000 0.473 179 Y N 2.181 122.573 120.300 0.154 0.000 2.097 179 Y HA -0.112 4.415 4.550 -0.038 0.000 0.282 179 Y C 1.868 177.813 175.900 0.075 0.000 1.152 179 Y CA 1.827 59.991 58.100 0.106 0.000 1.136 179 Y CB -0.673 37.850 38.460 0.106 0.000 0.975 179 Y HN 0.287 nan 8.280 nan 0.000 0.498 180 I N -0.759 119.824 120.570 0.022 0.000 2.069 180 I HA -0.394 3.754 4.170 -0.038 0.000 0.237 180 I C 2.187 178.235 176.117 -0.115 0.000 1.053 180 I CA 2.038 63.235 61.300 -0.172 0.000 1.311 180 I CB -0.671 37.244 38.000 -0.142 0.000 1.030 180 I HN 0.155 nan 8.210 nan 0.000 0.398 181 F N 1.017 121.034 119.950 0.112 0.000 2.171 181 F HA -0.204 4.301 4.527 -0.038 0.000 0.300 181 F C 2.386 178.265 175.800 0.132 0.000 1.090 181 F CA 1.302 59.440 58.000 0.230 0.000 1.293 181 F CB -0.729 38.436 39.000 0.275 0.000 1.013 181 F HN 0.136 nan 8.300 nan 0.000 0.486 182 N N 0.142 118.957 118.700 0.192 0.000 2.272 182 N HA -0.150 4.568 4.740 -0.038 0.000 0.185 182 N C 1.681 177.177 175.510 -0.023 0.000 1.014 182 N CA 1.163 54.259 53.050 0.076 0.000 0.870 182 N CB -0.239 38.269 38.487 0.035 0.000 0.975 182 N HN 0.359 nan 8.380 nan 0.000 0.433 183 E N -0.492 119.630 120.200 -0.129 0.000 2.127 183 E HA -0.009 4.319 4.350 -0.038 0.000 0.191 183 E C 1.657 178.233 176.600 -0.041 0.000 0.964 183 E CA 0.073 56.374 56.400 -0.166 0.000 0.832 183 E CB -0.423 29.053 29.700 -0.374 0.000 0.790 183 E HN 0.282 nan 8.360 nan 0.000 0.465 184 F N 2.234 122.091 119.950 -0.154 0.000 2.060 184 F HA -0.007 4.497 4.527 -0.037 0.000 0.295 184 F C 1.293 177.093 175.800 -0.000 0.000 1.120 184 F CA 1.075 59.020 58.000 -0.092 0.000 1.205 184 F CB -0.076 38.844 39.000 -0.135 0.000 0.986 184 F HN -0.227 nan 8.300 nan 0.000 0.470 185 S N 0.667 116.366 115.700 -0.001 0.000 2.404 185 S HA 0.399 4.846 4.470 -0.038 0.000 0.309 185 S C -0.297 174.311 174.600 0.014 0.000 1.076 185 S CA -0.310 57.864 58.200 -0.044 0.000 1.095 185 S CB 0.000 63.361 63.200 0.269 0.000 0.972 185 S HN 0.391 nan 8.310 nan 0.000 0.484 186 T N 2.353 116.856 114.554 -0.084 0.000 2.907 186 T HA 0.441 4.768 4.350 -0.038 0.000 0.290 186 T C 1.547 176.100 174.700 -0.245 0.000 1.066 186 T CA -0.026 62.011 62.100 -0.106 0.000 1.012 186 T CB 1.345 70.144 68.868 -0.114 0.000 1.184 186 T HN 0.716 nan 8.240 nan 0.000 0.522 187 S N 1.748 117.227 115.700 -0.369 0.000 2.387 187 S HA -0.098 4.349 4.470 -0.038 0.000 0.230 187 S C 0.735 174.899 174.600 -0.727 0.000 1.035 187 S CA 0.876 58.559 58.200 -0.862 0.000 1.014 187 S CB -0.620 62.262 63.200 -0.529 0.000 0.836 187 S HN 0.774 nan 8.310 nan 0.000 0.466 188 Q N 1.382 120.977 119.800 -0.341 0.000 2.293 188 Q HA 0.592 4.910 4.340 -0.038 0.000 0.251 188 Q C -0.414 175.496 176.000 -0.151 0.000 0.930 188 Q CA -0.212 55.471 55.803 -0.200 0.000 0.893 188 Q CB 0.891 29.553 28.738 -0.126 0.000 1.215 188 Q HN 0.446 nan 8.270 nan 0.000 0.425 189 A N 3.369 126.141 122.820 -0.080 0.000 2.535 189 A HA 0.004 4.301 4.320 -0.038 0.000 0.290 189 A C 0.014 177.556 177.584 -0.070 0.000 1.270 189 A CA -0.056 51.952 52.037 -0.049 0.000 0.937 189 A CB -0.737 18.258 19.000 -0.007 0.000 1.096 189 A HN 0.730 nan 8.150 nan 0.000 0.534 190 N N 0.579 119.215 118.700 -0.106 0.000 2.332 190 N HA 0.345 5.062 4.740 -0.038 0.000 0.282 190 N C 0.524 175.980 175.510 -0.090 0.000 1.288 190 N CA 0.498 53.484 53.050 -0.106 0.000 0.949 190 N CB 0.617 39.017 38.487 -0.144 0.000 1.108 190 N HN 0.595 nan 8.380 nan 0.000 0.542 191 D N -1.248 119.109 120.400 -0.072 0.000 2.475 191 D HA 0.055 4.672 4.640 -0.038 0.000 0.306 191 D C -1.047 175.257 176.300 0.006 0.000 1.304 191 D CA -0.134 53.846 54.000 -0.034 0.000 0.862 191 D CB 0.132 40.923 40.800 -0.016 0.000 1.306 191 D HN 0.297 nan 8.370 nan 0.000 0.494 192 V N 0.480 120.396 119.914 0.003 0.000 2.673 192 V HA 0.257 4.355 4.120 -0.038 0.000 0.303 192 V C 0.244 176.469 176.094 0.219 0.000 1.046 192 V CA -0.405 61.940 62.300 0.075 0.000 1.126 192 V CB 0.603 32.464 31.823 0.063 0.000 0.934 192 V HN -0.024 nan 8.190 nan 0.000 0.487 193 K N 3.915 124.419 120.400 0.174 0.000 2.312 193 K HA 0.233 4.531 4.320 -0.038 0.000 0.287 193 K C 0.485 177.184 176.600 0.164 0.000 1.062 193 K CA -0.236 56.177 56.287 0.210 0.000 0.934 193 K CB 0.846 33.404 32.500 0.097 0.000 1.027 193 K HN 0.761 nan 8.250 nan 0.000 0.478 194 F N 3.505 123.409 119.950 -0.077 0.000 2.082 194 F HA -0.387 4.117 4.527 -0.038 0.000 0.298 194 F C 2.306 177.939 175.800 -0.279 0.000 1.091 194 F CA 2.525 60.183 58.000 -0.570 0.000 1.230 194 F CB -0.313 38.155 39.000 -0.887 0.000 0.983 194 F HN 0.658 nan 8.300 nan 0.000 0.485 195 S N -0.867 114.786 115.700 -0.078 0.000 2.419 195 S HA -0.222 4.225 4.470 -0.038 0.000 0.235 195 S C 1.824 176.322 174.600 -0.171 0.000 1.019 195 S CA 1.409 59.527 58.200 -0.136 0.000 0.982 195 S CB -0.710 62.472 63.200 -0.030 0.000 0.789 195 S HN 0.531 nan 8.310 nan 0.000 0.490 196 D N 1.414 121.740 120.400 -0.123 0.000 2.103 196 D HA -0.057 4.560 4.640 -0.038 0.000 0.199 196 D C 2.265 178.490 176.300 -0.125 0.000 0.978 196 D CA 1.589 55.535 54.000 -0.090 0.000 0.829 196 D CB -0.344 40.433 40.800 -0.038 0.000 0.981 196 D HN 0.471 nan 8.370 nan 0.000 0.464 197 V N -0.149 119.650 119.914 -0.192 0.000 2.809 197 V HA -0.097 4.000 4.120 -0.038 0.000 0.256 197 V C 2.055 178.027 176.094 -0.204 0.000 1.080 197 V CA 0.989 63.169 62.300 -0.199 0.000 1.102 197 V CB -0.243 31.413 31.823 -0.278 0.000 0.705 197 V HN -0.032 nan 8.190 nan 0.000 0.475 198 V N 0.282 119.991 119.914 -0.342 0.000 2.591 198 V HA -0.097 4.001 4.120 -0.038 0.000 0.249 198 V C 2.707 178.735 176.094 -0.109 0.000 1.053 198 V CA 2.155 64.289 62.300 -0.276 0.000 1.068 198 V CB -0.719 30.863 31.823 -0.402 0.000 0.689 198 V HN 0.525 nan 8.190 nan 0.000 0.462 199 K N -0.079 120.259 120.400 -0.103 0.000 2.155 199 K HA -0.073 4.225 4.320 -0.038 0.000 0.203 199 K C 2.058 178.641 176.600 -0.029 0.000 1.052 199 K CA 1.111 57.368 56.287 -0.051 0.000 0.948 199 K CB -0.203 32.266 32.500 -0.052 0.000 0.728 199 K HN 0.354 nan 8.250 nan 0.000 0.448 200 V N 1.409 121.309 119.914 -0.022 0.000 2.307 200 V HA -0.220 3.877 4.120 -0.038 0.000 0.245 200 V C 2.395 178.476 176.094 -0.022 0.000 1.045 200 V CA 1.948 64.248 62.300 -0.000 0.000 1.024 200 V CB -0.738 31.116 31.823 0.050 0.000 0.651 200 V HN 0.305 nan 8.190 nan 0.000 0.449 201 A N 0.596 123.444 122.820 0.046 0.000 1.917 201 A HA -0.330 3.967 4.320 -0.038 0.000 0.219 201 A C 2.233 179.808 177.584 -0.014 0.000 1.182 201 A CA 2.639 54.661 52.037 -0.026 0.000 0.633 201 A CB -0.542 18.534 19.000 0.127 0.000 0.819 201 A HN 0.549 nan 8.150 nan 0.000 0.448 202 K N 0.880 121.286 120.400 0.010 0.000 1.985 202 K HA -0.206 4.091 4.320 -0.038 0.000 0.210 202 K C 2.057 178.669 176.600 0.020 0.000 1.047 202 K CA 2.318 58.621 56.287 0.026 0.000 0.932 202 K CB -0.395 32.121 32.500 0.027 0.000 0.716 202 K HN 0.559 nan 8.250 nan 0.000 0.439 203 K N 0.392 120.793 120.400 0.002 0.000 2.147 203 K HA -0.111 4.187 4.320 -0.038 0.000 0.205 203 K C 1.642 178.245 176.600 0.006 0.000 1.049 203 K CA 1.587 57.875 56.287 0.002 0.000 0.936 203 K CB -0.346 32.150 32.500 -0.007 0.000 0.722 203 K HN 0.218 nan 8.250 nan 0.000 0.446 204 L N 0.917 122.128 121.223 -0.021 0.000 2.675 204 L HA 0.121 4.438 4.340 -0.038 0.000 0.239 204 L C 1.137 178.129 176.870 0.203 0.000 1.151 204 L CA 0.544 55.391 54.840 0.012 0.000 0.905 204 L CB -0.475 41.424 42.059 -0.266 0.000 1.057 204 L HN 0.741 nan 8.230 nan 0.000 0.435 205 G N -0.965 107.908 108.800 0.122 0.000 2.220 205 G HA2 -0.386 3.551 3.960 -0.038 0.000 0.269 205 G HA3 -0.386 3.551 3.960 -0.038 0.000 0.269 205 G C 0.521 175.485 174.900 0.107 0.000 0.977 205 G CA 0.408 45.565 45.100 0.095 0.000 0.634 205 G HN 0.360 nan 8.290 nan 0.000 0.539 206 Y N 1.255 121.478 120.300 -0.129 0.000 2.688 206 Y HA 0.368 4.896 4.550 -0.037 0.000 0.311 206 Y C 1.788 177.648 175.900 -0.067 0.000 1.185 206 Y CA 1.206 59.222 58.100 -0.141 0.000 1.336 206 Y CB -0.107 38.170 38.460 -0.306 0.000 1.015 206 Y HN 0.262 nan 8.280 nan 0.000 0.522 207 T N -0.343 114.269 114.554 0.096 0.000 2.903 207 T HA 0.264 4.592 4.350 -0.038 0.000 0.299 207 T C -0.474 174.253 174.700 0.044 0.000 1.093 207 T CA -0.928 61.213 62.100 0.068 0.000 1.002 207 T CB 1.220 70.130 68.868 0.069 0.000 1.127 207 T HN -0.173 nan 8.240 nan 0.000 0.488 208 E N 2.694 122.916 120.200 0.037 0.000 2.425 208 E HA 0.116 4.443 4.350 -0.038 0.000 0.258 208 E C -1.579 175.038 176.600 0.028 0.000 1.151 208 E CA -1.458 54.958 56.400 0.027 0.000 0.958 208 E CB 0.464 30.176 29.700 0.020 0.000 0.968 208 E HN 0.388 nan 8.360 nan 0.000 0.451 209 P HA -0.173 nan 4.420 nan 0.000 0.215 209 P C 0.235 177.553 177.300 0.030 0.000 1.163 209 P CA 1.510 64.625 63.100 0.026 0.000 0.894 209 P CB 0.205 31.917 31.700 0.020 0.000 0.791 210 D N -1.886 118.523 120.400 0.015 0.000 2.467 210 D HA 0.125 4.742 4.640 -0.038 0.000 0.220 210 D C -1.882 174.411 176.300 -0.012 0.000 1.103 210 D CA -2.403 51.598 54.000 0.002 0.000 0.886 210 D CB 0.480 41.260 40.800 -0.034 0.000 1.025 210 D HN -0.041 nan 8.370 nan 0.000 0.514 211 P HA -0.123 nan 4.420 nan 0.000 0.223 211 P C 1.182 178.466 177.300 -0.026 0.000 1.140 211 P CA 0.757 63.892 63.100 0.057 0.000 0.783 211 P CB 0.210 32.005 31.700 0.158 0.000 0.759 212 R N -0.583 119.791 120.500 -0.209 0.000 2.148 212 R HA -0.086 4.231 4.340 -0.038 0.000 0.227 212 R C 1.307 177.507 176.300 -0.167 0.000 1.103 212 R CA 1.118 57.000 56.100 -0.364 0.000 0.983 212 R CB -0.775 29.170 30.300 -0.593 0.000 0.874 212 R HN 0.327 nan 8.270 nan 0.000 0.451 213 D N 0.717 121.055 120.400 -0.105 0.000 2.264 213 D HA -0.099 4.519 4.640 -0.038 0.000 0.208 213 D C 1.032 177.315 176.300 -0.028 0.000 0.966 213 D CA 1.034 55.002 54.000 -0.054 0.000 0.864 213 D CB -0.001 40.781 40.800 -0.031 0.000 0.933 213 D HN 0.275 nan 8.370 nan 0.000 0.499 214 D N -0.159 120.229 120.400 -0.020 0.000 2.355 214 D HA 0.066 4.683 4.640 -0.038 0.000 0.206 214 D C 2.122 178.399 176.300 -0.040 0.000 1.010 214 D CA 0.040 54.036 54.000 -0.007 0.000 0.875 214 D CB 0.631 41.445 40.800 0.022 0.000 0.966 214 D HN 0.228 nan 8.370 nan 0.000 0.512 215 L N 1.444 122.650 121.223 -0.029 0.000 2.446 215 L HA -0.039 4.278 4.340 -0.038 0.000 0.219 215 L C 1.455 178.302 176.870 -0.039 0.000 1.116 215 L CA 0.366 55.196 54.840 -0.017 0.000 0.844 215 L CB -0.207 41.901 42.059 0.082 0.000 0.970 215 L HN -0.022 nan 8.230 nan 0.000 0.457 216 N N 0.033 118.708 118.700 -0.042 0.000 2.521 216 N HA -0.018 4.700 4.740 -0.038 0.000 0.188 216 N C 1.442 176.978 175.510 0.043 0.000 1.146 216 N CA 0.831 53.875 53.050 -0.010 0.000 0.893 216 N CB -0.060 38.407 38.487 -0.033 0.000 0.975 216 N HN 0.185 nan 8.380 nan 0.000 0.451 217 G N 0.280 109.094 108.800 0.023 0.000 2.257 217 G HA2 -0.392 3.545 3.960 -0.038 0.000 0.267 217 G HA3 -0.392 3.545 3.960 -0.038 0.000 0.267 217 G C 0.796 175.782 174.900 0.145 0.000 0.984 217 G CA 0.643 45.844 45.100 0.168 0.000 0.626 217 G HN 0.438 nan 8.290 nan 0.000 0.540 218 L N 1.380 122.641 121.223 0.064 0.000 2.064 218 L HA -0.077 4.240 4.340 -0.038 0.000 0.216 218 L C 2.073 178.981 176.870 0.063 0.000 1.077 218 L CA 3.352 58.214 54.840 0.038 0.000 0.766 218 L CB -0.762 41.303 42.059 0.011 0.000 0.890 218 L HN 0.388 nan 8.230 nan 0.000 0.435 219 D N -1.353 119.091 120.400 0.073 0.000 2.097 219 D HA -0.151 4.467 4.640 -0.038 0.000 0.197 219 D C 2.123 178.493 176.300 0.117 0.000 0.984 219 D CA 1.425 55.478 54.000 0.089 0.000 0.826 219 D CB -0.033 40.816 40.800 0.082 0.000 0.973 219 D HN 0.220 nan 8.370 nan 0.000 0.460 220 V N 0.672 120.685 119.914 0.165 0.000 2.490 220 V HA -0.205 3.893 4.120 -0.038 0.000 0.250 220 V C 2.490 178.657 176.094 0.122 0.000 1.061 220 V CA 1.674 64.092 62.300 0.196 0.000 1.064 220 V CB -0.810 31.252 31.823 0.398 0.000 0.670 220 V HN 0.326 nan 8.190 nan 0.000 0.461 221 A N 0.208 123.124 122.820 0.160 0.000 1.930 221 A HA -0.189 4.108 4.320 -0.038 0.000 0.217 221 A C 2.375 180.075 177.584 0.194 0.000 1.175 221 A CA 1.549 53.714 52.037 0.213 0.000 0.627 221 A CB -0.394 18.636 19.000 0.051 0.000 0.815 221 A HN 0.544 nan 8.150 nan 0.000 0.443 222 R N 0.093 120.663 120.500 0.116 0.000 2.070 222 R HA -0.116 4.201 4.340 -0.038 0.000 0.233 222 R C 2.161 178.510 176.300 0.082 0.000 1.137 222 R CA 1.557 57.725 56.100 0.113 0.000 0.945 222 R CB -0.472 29.896 30.300 0.113 0.000 0.845 222 R HN 0.480 nan 8.270 nan 0.000 0.430 223 K N 0.635 121.055 120.400 0.033 0.000 2.044 223 K HA -0.134 4.164 4.320 -0.038 0.000 0.210 223 K C 2.142 178.624 176.600 -0.197 0.000 1.049 223 K CA 1.640 57.898 56.287 -0.047 0.000 0.927 223 K CB -0.318 32.133 32.500 -0.083 0.000 0.713 223 K HN 0.018 nan 8.250 nan 0.000 0.443 224 V N 1.401 121.134 119.914 -0.301 0.000 2.626 224 V HA -0.207 3.891 4.120 -0.038 0.000 0.252 224 V C 2.130 178.090 176.094 -0.225 0.000 1.067 224 V CA 1.874 63.959 62.300 -0.359 0.000 1.081 224 V CB -0.590 31.042 31.823 -0.319 0.000 0.686 224 V HN 0.412 nan 8.190 nan 0.000 0.468 225 T N 0.439 114.943 114.554 -0.084 0.000 2.708 225 T HA -0.111 4.216 4.350 -0.038 0.000 0.266 225 T C 1.810 176.413 174.700 -0.162 0.000 1.037 225 T CA 1.731 63.780 62.100 -0.085 0.000 1.146 225 T CB -0.222 68.683 68.868 0.062 0.000 0.865 225 T HN 0.371 nan 8.240 nan 0.000 0.435 226 I N 0.710 121.250 120.570 -0.049 0.000 2.179 226 I HA -0.137 4.010 4.170 -0.038 0.000 0.242 226 I C 2.465 178.572 176.117 -0.018 0.000 1.088 226 I CA 1.001 62.319 61.300 0.030 0.000 1.357 226 I CB -0.507 37.646 38.000 0.256 0.000 1.051 226 I HN 0.080 nan 8.210 nan 0.000 0.409 227 V N 1.136 121.028 119.914 -0.038 0.000 2.427 227 V HA -0.168 3.930 4.120 -0.038 0.000 0.248 227 V C 2.565 178.607 176.094 -0.086 0.000 1.051 227 V CA 2.059 64.346 62.300 -0.022 0.000 1.048 227 V CB -1.220 30.599 31.823 -0.006 0.000 0.666 227 V HN 0.572 nan 8.190 nan 0.000 0.456 228 G N -0.122 108.577 108.800 -0.169 0.000 2.421 228 G HA2 -0.231 3.707 3.960 -0.038 0.000 0.216 228 G HA3 -0.231 3.707 3.960 -0.038 0.000 0.216 228 G C 1.741 176.503 174.900 -0.231 0.000 1.171 228 G CA 0.603 45.580 45.100 -0.204 0.000 0.775 228 G HN 0.424 nan 8.290 nan 0.000 0.543 229 R N -0.207 120.079 120.500 -0.357 0.000 2.120 229 R HA 0.087 4.404 4.340 -0.038 0.000 0.234 229 R C 2.518 178.653 176.300 -0.274 0.000 1.123 229 R CA 0.925 56.713 56.100 -0.521 0.000 0.975 229 R CB -0.307 29.251 30.300 -1.237 0.000 0.866 229 R HN 0.388 nan 8.270 nan 0.000 0.446 230 I N 0.050 120.553 120.570 -0.112 0.000 2.353 230 I HA -0.176 3.972 4.170 -0.038 0.000 0.248 230 I C 1.617 177.726 176.117 -0.013 0.000 1.119 230 I CA 1.034 62.359 61.300 0.042 0.000 1.417 230 I CB -0.031 38.025 38.000 0.093 0.000 1.078 230 I HN 0.045 nan 8.210 nan 0.000 0.421 231 S N 0.260 115.933 115.700 -0.044 0.000 2.555 231 S HA 0.083 4.531 4.470 -0.038 0.000 0.230 231 S C 1.466 176.038 174.600 -0.048 0.000 0.978 231 S CA 0.891 59.067 58.200 -0.039 0.000 0.934 231 S CB 0.209 63.386 63.200 -0.039 0.000 0.766 231 S HN 0.715 nan 8.310 nan 0.000 0.533 232 G N 0.394 109.155 108.800 -0.065 0.000 2.143 232 G HA2 -0.187 3.751 3.960 -0.038 0.000 0.175 232 G HA3 -0.187 3.751 3.960 -0.038 0.000 0.175 232 G C -0.131 174.721 174.900 -0.081 0.000 1.004 232 G CA -0.302 44.762 45.100 -0.059 0.000 0.671 232 G HN 0.358 nan 8.290 nan 0.000 0.512 233 V N 2.165 122.006 119.914 -0.121 0.000 2.293 233 V HA 0.330 4.427 4.120 -0.038 0.000 0.275 233 V C 0.398 176.390 176.094 -0.171 0.000 1.021 233 V CA -0.942 61.279 62.300 -0.133 0.000 0.815 233 V CB 1.477 33.211 31.823 -0.149 0.000 1.025 233 V HN 0.315 nan 8.190 nan 0.000 0.448 234 E N 3.686 123.804 120.200 -0.136 0.000 2.574 234 E HA 0.013 4.340 4.350 -0.038 0.000 0.306 234 E C 0.120 176.641 176.600 -0.131 0.000 1.166 234 E CA -0.010 56.303 56.400 -0.144 0.000 1.263 234 E CB 0.067 29.717 29.700 -0.083 0.000 1.078 234 E HN 0.455 nan 8.360 nan 0.000 0.481 235 V N 2.168 121.978 119.914 -0.173 0.000 2.599 235 V HA -0.106 3.992 4.120 -0.038 0.000 0.300 235 V C 1.753 177.815 176.094 -0.053 0.000 1.034 235 V CA 0.320 62.553 62.300 -0.111 0.000 1.115 235 V CB 0.787 32.516 31.823 -0.157 0.000 0.934 235 V HN 0.382 nan 8.190 nan 0.000 0.485 236 E N 2.799 123.008 120.200 0.015 0.000 2.152 236 E HA -0.003 4.324 4.350 -0.038 0.000 0.192 236 E C 0.759 177.382 176.600 0.038 0.000 0.983 236 E CA 0.999 57.411 56.400 0.019 0.000 0.818 236 E CB 0.257 29.974 29.700 0.028 0.000 0.758 236 E HN 1.015 nan 8.360 nan 0.000 0.467 237 S N -3.591 112.163 115.700 0.090 0.000 2.688 237 S HA 0.237 4.684 4.470 -0.038 0.000 0.266 237 S C -2.680 172.003 174.600 0.138 0.000 1.061 237 S CA -0.939 57.310 58.200 0.082 0.000 0.844 237 S CB 0.715 63.932 63.200 0.030 0.000 1.103 237 S HN -0.186 nan 8.310 nan 0.000 0.471 238 P HA 0.108 nan 4.420 nan 0.000 0.239 238 P C 0.975 178.044 177.300 -0.384 0.000 1.184 238 P CA 1.390 64.461 63.100 -0.048 0.000 0.760 238 P CB -0.196 31.503 31.700 -0.000 0.000 0.884 239 T N -6.385 108.007 114.554 -0.270 0.000 3.040 239 T HA 0.064 4.392 4.350 -0.038 0.000 0.266 239 T C 1.300 175.853 174.700 -0.245 0.000 1.005 239 T CA 0.136 62.059 62.100 -0.296 0.000 0.906 239 T CB -0.611 68.170 68.868 -0.147 0.000 1.082 239 T HN 0.035 nan 8.240 nan 0.000 0.531 240 S N 1.270 116.887 115.700 -0.138 0.000 2.701 240 S HA 0.414 4.862 4.470 -0.038 0.000 0.220 240 S C 0.110 174.796 174.600 0.143 0.000 0.954 240 S CA -0.952 57.263 58.200 0.026 0.000 0.936 240 S CB -1.175 62.087 63.200 0.104 0.000 0.777 240 S HN 0.696 nan 8.310 nan 0.000 0.518 241 F N -2.165 117.771 119.950 -0.022 0.000 2.668 241 F HA 0.786 5.290 4.527 -0.039 0.000 0.309 241 F C -3.396 172.394 175.800 -0.017 0.000 1.117 241 F CA -2.929 55.057 58.000 -0.024 0.000 0.951 241 F CB -0.111 38.869 39.000 -0.033 0.000 1.323 241 F HN -0.274 nan 8.300 nan 0.000 0.451 242 P HA 0.275 nan 4.420 nan 0.000 0.263 242 P C -0.906 176.413 177.300 0.031 0.000 1.195 242 P CA -0.181 62.946 63.100 0.045 0.000 0.762 242 P CB 1.018 32.761 31.700 0.072 0.000 0.799 243 V N 1.813 121.694 119.914 -0.056 0.000 2.612 243 V HA 0.413 4.510 4.120 -0.038 0.000 0.301 243 V C -0.831 175.280 176.094 0.029 0.000 1.059 243 V CA -0.865 61.422 62.300 -0.020 0.000 0.886 243 V CB 1.839 33.596 31.823 -0.110 0.000 1.007 243 V HN 0.522 nan 8.190 nan 0.000 0.426 244 Q N 3.996 123.842 119.800 0.077 0.000 2.322 244 Q HA 0.522 4.839 4.340 -0.038 0.000 0.256 244 Q C -0.215 175.933 176.000 0.247 0.000 0.960 244 Q CA -0.134 55.741 55.803 0.120 0.000 0.934 244 Q CB 1.439 30.226 28.738 0.081 0.000 1.200 244 Q HN 1.078 nan 8.270 nan 0.000 0.435 245 S N 4.690 120.480 115.700 0.150 0.000 2.489 245 S HA 0.228 4.675 4.470 -0.038 0.000 0.277 245 S C 0.775 175.448 174.600 0.121 0.000 1.230 245 S CA -0.626 57.651 58.200 0.129 0.000 1.053 245 S CB 0.404 63.633 63.200 0.048 0.000 0.955 245 S HN 0.840 nan 8.310 nan 0.000 0.488 246 L N 5.152 126.453 121.223 0.131 0.000 2.650 246 L HA 0.244 4.561 4.340 -0.038 0.000 0.235 246 L C 0.168 177.075 176.870 0.062 0.000 1.149 246 L CA 0.171 55.067 54.840 0.094 0.000 0.887 246 L CB -0.416 41.722 42.059 0.132 0.000 1.021 246 L HN 0.622 nan 8.230 nan 0.000 0.441 247 I N 1.401 122.005 120.570 0.057 0.000 2.396 247 I HA 0.146 4.293 4.170 -0.038 0.000 0.289 247 I C -1.906 174.215 176.117 0.006 0.000 1.056 247 I CA -1.875 59.464 61.300 0.066 0.000 1.365 247 I CB 0.674 38.659 38.000 -0.026 0.000 1.407 247 I HN -0.194 nan 8.210 nan 0.000 0.509 248 P HA 0.071 nan 4.420 nan 0.000 0.266 248 P C 0.214 177.391 177.300 -0.205 0.000 1.215 248 P CA -0.114 62.839 63.100 -0.246 0.000 0.763 248 P CB 0.527 31.848 31.700 -0.632 0.000 0.806 249 K N 5.009 125.317 120.400 -0.154 0.000 2.052 249 K HA -0.201 4.096 4.320 -0.038 0.000 0.215 249 K C -0.734 175.810 176.600 -0.093 0.000 1.053 249 K CA 1.966 58.199 56.287 -0.091 0.000 0.934 249 K CB -1.759 30.708 32.500 -0.055 0.000 0.717 249 K HN 0.458 nan 8.250 nan 0.000 0.450 250 P HA -0.153 nan 4.420 nan 0.000 0.222 250 P C 0.596 177.884 177.300 -0.019 0.000 1.142 250 P CA 1.220 64.283 63.100 -0.062 0.000 0.788 250 P CB 0.057 31.746 31.700 -0.019 0.000 0.767 251 L N -1.628 119.569 121.223 -0.043 0.000 2.728 251 L HA 0.174 4.491 4.340 -0.038 0.000 0.238 251 L C 1.621 178.539 176.870 0.080 0.000 1.143 251 L CA 0.101 55.000 54.840 0.098 0.000 0.937 251 L CB -0.392 41.824 42.059 0.261 0.000 1.225 251 L HN -0.058 nan 8.230 nan 0.000 0.507 252 E N 0.046 120.250 120.200 0.007 0.000 2.268 252 E HA -0.148 4.179 4.350 -0.038 0.000 0.195 252 E C 2.091 178.684 176.600 -0.012 0.000 0.995 252 E CA 1.052 57.437 56.400 -0.026 0.000 0.836 252 E CB 0.173 29.853 29.700 -0.032 0.000 0.763 252 E HN 0.380 nan 8.360 nan 0.000 0.491 253 S N 1.070 116.778 115.700 0.013 0.000 2.309 253 S HA -0.074 4.373 4.470 -0.038 0.000 0.206 253 S C 1.191 175.808 174.600 0.029 0.000 1.028 253 S CA 0.590 58.801 58.200 0.018 0.000 0.972 253 S CB -0.580 62.636 63.200 0.026 0.000 0.961 253 S HN 0.215 nan 8.310 nan 0.000 0.449 254 V N 2.421 122.369 119.914 0.056 0.000 3.057 254 V HA -0.126 3.972 4.120 -0.038 0.000 0.258 254 V C 0.937 177.061 176.094 0.051 0.000 1.720 254 V CA 1.456 63.798 62.300 0.070 0.000 1.609 254 V CB -0.358 31.538 31.823 0.122 0.000 0.869 254 V HN 0.798 nan 8.190 nan 0.000 0.499 255 K N 2.840 123.267 120.400 0.044 0.000 2.098 255 K HA 0.099 4.396 4.320 -0.038 0.000 0.203 255 K C 1.099 177.721 176.600 0.036 0.000 1.051 255 K CA 0.881 57.187 56.287 0.030 0.000 0.957 255 K CB 0.133 32.647 32.500 0.024 0.000 0.738 255 K HN 0.853 nan 8.250 nan 0.000 0.447 256 S N 0.713 116.445 115.700 0.054 0.000 2.523 256 S HA 0.247 4.695 4.470 -0.038 0.000 0.275 256 S C 0.683 175.340 174.600 0.096 0.000 1.281 256 S CA -0.216 58.021 58.200 0.061 0.000 1.050 256 S CB 1.645 64.880 63.200 0.059 0.000 0.937 256 S HN 0.401 nan 8.310 nan 0.000 0.492 257 A N 3.241 126.111 122.820 0.083 0.000 1.902 257 A HA -0.147 4.151 4.320 -0.038 0.000 0.217 257 A C 1.760 179.453 177.584 0.181 0.000 1.181 257 A CA 1.525 53.637 52.037 0.125 0.000 0.623 257 A CB -0.556 18.493 19.000 0.081 0.000 0.818 257 A HN 0.777 nan 8.150 nan 0.000 0.443 258 D N -0.566 119.901 120.400 0.111 0.000 2.116 258 D HA -0.207 4.411 4.640 -0.038 0.000 0.193 258 D C 1.857 178.210 176.300 0.087 0.000 0.998 258 D CA 1.656 55.708 54.000 0.087 0.000 0.836 258 D CB -0.429 40.404 40.800 0.054 0.000 0.951 258 D HN 0.751 nan 8.370 nan 0.000 0.449 259 E N -0.430 119.828 120.200 0.097 0.000 2.085 259 E HA -0.197 4.130 4.350 -0.038 0.000 0.194 259 E C 2.074 178.740 176.600 0.109 0.000 0.994 259 E CA 0.579 57.032 56.400 0.088 0.000 0.801 259 E CB -0.201 29.552 29.700 0.089 0.000 0.743 259 E HN 0.217 nan 8.360 nan 0.000 0.453 260 F N 1.156 121.126 119.950 0.034 0.000 2.046 260 F HA -0.238 4.267 4.527 -0.036 0.000 0.297 260 F C 2.044 177.876 175.800 0.053 0.000 1.123 260 F CA 1.412 59.437 58.000 0.041 0.000 1.199 260 F CB -0.656 38.360 39.000 0.027 0.000 0.972 260 F HN 0.123 nan 8.300 nan 0.000 0.474 261 L N 0.999 122.125 121.223 -0.162 0.000 2.079 261 L HA -0.184 4.134 4.340 -0.038 0.000 0.210 261 L C 2.286 179.046 176.870 -0.184 0.000 1.081 261 L CA 2.148 56.844 54.840 -0.241 0.000 0.752 261 L CB -1.228 40.837 42.059 0.011 0.000 0.896 261 L HN 0.348 nan 8.230 nan 0.000 0.433 262 E N -0.312 119.835 120.200 -0.088 0.000 2.153 262 E HA -0.195 4.133 4.350 -0.038 0.000 0.194 262 E C 1.892 178.451 176.600 -0.068 0.000 0.988 262 E CA 1.473 57.840 56.400 -0.055 0.000 0.811 262 E CB 0.028 29.720 29.700 -0.013 0.000 0.746 262 E HN 0.473 nan 8.360 nan 0.000 0.466 263 K N -0.655 119.693 120.400 -0.087 0.000 2.353 263 K HA 0.089 4.386 4.320 -0.038 0.000 0.195 263 K C 1.590 178.176 176.600 -0.022 0.000 1.031 263 K CA 0.051 56.319 56.287 -0.032 0.000 1.079 263 K CB 0.211 32.745 32.500 0.057 0.000 0.857 263 K HN 0.067 nan 8.250 nan 0.000 0.535 264 L N 1.885 122.976 121.223 -0.220 0.000 2.081 264 L HA -0.248 4.069 4.340 -0.038 0.000 0.212 264 L C 2.223 179.108 176.870 0.024 0.000 1.080 264 L CA 2.059 56.780 54.840 -0.199 0.000 0.754 264 L CB -0.782 41.000 42.059 -0.461 0.000 0.893 264 L HN 0.210 nan 8.230 nan 0.000 0.433 265 S N -1.447 114.232 115.700 -0.035 0.000 2.383 265 S HA -0.234 4.214 4.470 -0.038 0.000 0.229 265 S C 1.724 176.291 174.600 -0.056 0.000 1.030 265 S CA 1.308 59.496 58.200 -0.021 0.000 1.002 265 S CB -0.878 62.297 63.200 -0.042 0.000 0.829 265 S HN 0.563 nan 8.310 nan 0.000 0.467 266 D N 0.427 120.737 120.400 -0.150 0.000 2.354 266 D HA -0.071 4.546 4.640 -0.038 0.000 0.216 266 D C 0.297 176.230 176.300 -0.612 0.000 0.970 266 D CA 0.979 54.743 54.000 -0.394 0.000 0.905 266 D CB -0.216 40.244 40.800 -0.566 0.000 0.903 266 D HN 0.701 nan 8.370 nan 0.000 0.508 267 Y N -0.330 119.957 120.300 -0.022 0.000 2.612 267 Y HA 0.150 4.678 4.550 -0.037 0.000 0.250 267 Y C 1.477 177.365 175.900 -0.019 0.000 1.175 267 Y CA -0.603 57.486 58.100 -0.018 0.000 1.205 267 Y CB 0.597 39.042 38.460 -0.025 0.000 1.201 267 Y HN -0.208 nan 8.280 nan 0.000 0.532 268 D N 0.718 121.167 120.400 0.083 0.000 2.144 268 D HA -0.159 4.458 4.640 -0.038 0.000 0.199 268 D C 1.930 178.288 176.300 0.097 0.000 0.984 268 D CA 1.188 55.244 54.000 0.092 0.000 0.834 268 D CB 0.217 41.078 40.800 0.102 0.000 0.955 268 D HN 0.130 nan 8.370 nan 0.000 0.465 269 K N 1.070 121.510 120.400 0.066 0.000 2.442 269 K HA -0.121 4.176 4.320 -0.038 0.000 0.198 269 K C 0.873 177.517 176.600 0.074 0.000 1.044 269 K CA 0.950 57.276 56.287 0.065 0.000 0.948 269 K CB 0.037 32.554 32.500 0.028 0.000 0.762 269 K HN 0.023 nan 8.250 nan 0.000 0.472 270 D N -0.670 119.777 120.400 0.078 0.000 2.197 270 D HA -0.005 4.612 4.640 -0.038 0.000 0.212 270 D C 1.597 177.936 176.300 0.065 0.000 0.963 270 D CA 0.664 54.708 54.000 0.074 0.000 0.864 270 D CB 0.031 40.886 40.800 0.092 0.000 1.009 270 D HN 0.086 nan 8.370 nan 0.000 0.479 271 L N 0.386 121.628 121.223 0.032 0.000 2.109 271 L HA -0.090 4.227 4.340 -0.038 0.000 0.207 271 L C 2.044 179.061 176.870 0.245 0.000 1.086 271 L CA 1.038 55.888 54.840 0.015 0.000 0.760 271 L CB -0.165 41.700 42.059 -0.325 0.000 0.910 271 L HN 0.044 nan 8.230 nan 0.000 0.437 272 T N -0.919 113.820 114.554 0.309 0.000 2.803 272 T HA -0.282 4.046 4.350 -0.038 0.000 0.269 272 T C 1.669 176.478 174.700 0.181 0.000 1.052 272 T CA 1.401 63.711 62.100 0.349 0.000 1.136 272 T CB -0.067 68.951 68.868 0.249 0.000 0.864 272 T HN 0.382 nan 8.240 nan 0.000 0.467 273 Q N 0.103 119.985 119.800 0.137 0.000 1.975 273 Q HA -0.135 4.182 4.340 -0.038 0.000 0.205 273 Q C 2.297 178.358 176.000 0.101 0.000 0.990 273 Q CA 1.411 57.270 55.803 0.095 0.000 0.845 273 Q CB -0.325 28.458 28.738 0.075 0.000 0.913 273 Q HN 0.366 nan 8.270 nan 0.000 0.420 274 L N 1.504 122.800 121.223 0.121 0.000 2.129 274 L HA -0.214 4.104 4.340 -0.038 0.000 0.212 274 L C 2.187 179.148 176.870 0.152 0.000 1.087 274 L CA 2.057 56.974 54.840 0.128 0.000 0.757 274 L CB -0.601 41.544 42.059 0.143 0.000 0.896 274 L HN 0.212 nan 8.230 nan 0.000 0.434 275 K N -0.750 119.762 120.400 0.187 0.000 2.217 275 K HA -0.173 4.124 4.320 -0.038 0.000 0.202 275 K C 2.146 178.783 176.600 0.062 0.000 1.051 275 K CA 1.082 57.447 56.287 0.131 0.000 0.952 275 K CB -0.020 32.478 32.500 -0.003 0.000 0.736 275 K HN 0.321 nan 8.250 nan 0.000 0.453 276 K N 0.628 121.065 120.400 0.061 0.000 2.228 276 K HA -0.050 4.248 4.320 -0.038 0.000 0.202 276 K C 1.338 177.967 176.600 0.048 0.000 1.051 276 K CA 0.932 57.245 56.287 0.043 0.000 0.960 276 K CB 0.250 32.775 32.500 0.041 0.000 0.743 276 K HN 0.196 nan 8.250 nan 0.000 0.458 277 E N 0.374 120.607 120.200 0.056 0.000 2.482 277 E HA 0.005 4.332 4.350 -0.038 0.000 0.196 277 E C -0.148 176.474 176.600 0.037 0.000 1.047 277 E CA -0.170 56.256 56.400 0.042 0.000 0.869 277 E CB 0.348 30.074 29.700 0.043 0.000 0.836 277 E HN 0.225 nan 8.360 nan 0.000 0.520 278 A N 0.370 123.223 122.820 0.055 0.000 2.388 278 A HA 0.535 4.833 4.320 -0.038 0.000 0.257 278 A C 0.777 178.380 177.584 0.033 0.000 1.095 278 A CA 0.593 52.659 52.037 0.049 0.000 0.791 278 A CB 0.422 19.483 19.000 0.101 0.000 1.029 278 A HN 0.194 nan 8.150 nan 0.000 0.489 279 A N 1.110 123.922 122.820 -0.012 0.000 2.742 279 A HA 0.019 4.316 4.320 -0.038 0.000 0.213 279 A C 0.852 178.410 177.584 -0.043 0.000 2.708 279 A CA 0.585 52.613 52.037 -0.015 0.000 1.630 279 A CB -1.656 17.352 19.000 0.014 0.000 0.208 279 A HN 1.980 nan 8.150 nan 0.000 0.546 280 T N 1.852 116.378 114.554 -0.046 0.000 3.176 280 T HA 0.484 4.812 4.350 -0.038 0.000 0.301 280 T C -0.030 174.617 174.700 -0.088 0.000 1.115 280 T CA 0.976 63.045 62.100 -0.051 0.000 1.027 280 T CB -0.613 68.232 68.868 -0.038 0.000 1.063 280 T HN 0.676 nan 8.240 nan 0.000 0.669 281 E N 2.198 122.336 120.200 -0.103 0.000 8.710 281 E HA -0.177 4.151 4.350 -0.038 0.000 0.468 281 E C -0.676 175.771 176.600 -0.255 0.000 1.162 281 E CA 0.398 56.709 56.400 -0.149 0.000 2.026 281 E CB -0.831 28.787 29.700 -0.137 0.000 1.008 281 E HN 0.980 nan 8.360 nan 0.000 0.263 282 N N 2.374 120.825 118.700 -0.416 0.000 2.549 282 N HA 0.220 4.937 4.740 -0.038 0.000 0.267 282 N C -0.441 174.360 175.510 -1.182 0.000 1.182 282 N CA 0.214 52.680 53.050 -0.973 0.000 1.019 282 N CB 0.365 38.259 38.487 -0.989 0.000 1.380 282 N HN 0.153 nan 8.380 nan 0.000 0.505 283 K N 0.525 120.587 120.400 -0.563 0.000 2.328 283 K HA 0.605 4.902 4.320 -0.038 0.000 0.246 283 K C -0.569 176.172 176.600 0.234 0.000 0.955 283 K CA -1.211 54.994 56.287 -0.137 0.000 0.817 283 K CB 2.243 34.704 32.500 -0.065 0.000 1.208 283 K HN 0.284 nan 8.250 nan 0.000 0.432 284 V N -0.444 119.677 119.914 0.345 0.000 2.769 284 V HA 0.586 4.684 4.120 -0.038 0.000 0.312 284 V C -0.438 175.853 176.094 0.329 0.000 1.058 284 V CA -1.148 61.369 62.300 0.361 0.000 0.952 284 V CB 1.115 33.152 31.823 0.357 0.000 1.019 284 V HN 0.581 nan 8.190 nan 0.000 0.445 285 L N 3.169 124.602 121.223 0.350 0.000 2.375 285 L HA 0.834 5.151 4.340 -0.038 0.000 0.268 285 L C 0.134 177.207 176.870 0.339 0.000 1.058 285 L CA -0.826 54.230 54.840 0.360 0.000 0.803 285 L CB 1.446 43.793 42.059 0.480 0.000 1.212 285 L HN 0.973 nan 8.230 nan 0.000 0.451 286 R N 1.275 121.832 120.500 0.096 0.000 3.170 286 R HA 0.208 4.525 4.340 -0.038 0.000 0.257 286 R C -1.638 174.522 176.300 -0.233 0.000 1.139 286 R CA -0.734 55.270 56.100 -0.161 0.000 1.158 286 R CB 0.212 30.566 30.300 0.090 0.000 1.269 286 R HN 0.319 nan 8.270 nan 0.000 0.459 287 F N 4.731 124.269 119.950 -0.685 0.000 2.571 287 F HA 0.190 4.694 4.527 -0.038 0.000 0.390 287 F C 0.247 176.025 175.800 -0.036 0.000 1.043 287 F CA 0.322 58.133 58.000 -0.315 0.000 1.164 287 F CB 0.369 39.219 39.000 -0.249 0.000 1.049 287 F HN 0.565 nan 8.300 nan 0.000 0.552 288 I N 2.720 123.169 120.570 -0.201 0.000 3.174 288 I HA 0.898 5.046 4.170 -0.038 0.000 0.313 288 I C -0.433 175.736 176.117 0.086 0.000 1.155 288 I CA -0.909 60.439 61.300 0.080 0.000 0.977 288 I CB 1.950 40.074 38.000 0.206 0.000 1.248 288 I HN 0.488 nan 8.210 nan 0.000 0.453 289 G N 1.563 110.566 108.800 0.340 0.000 2.470 289 G HA2 0.654 4.591 3.960 -0.038 0.000 0.320 289 G HA3 0.654 4.591 3.960 -0.038 0.000 0.320 289 G C -1.491 173.562 174.900 0.255 0.000 1.245 289 G CA -0.750 44.484 45.100 0.224 0.000 0.935 289 G HN 0.848 nan 8.290 nan 0.000 0.476 290 K N 1.246 121.699 120.400 0.088 0.000 2.375 290 K HA 0.728 5.025 4.320 -0.038 0.000 0.249 290 K C -1.392 175.190 176.600 -0.029 0.000 0.942 290 K CA -0.624 55.706 56.287 0.071 0.000 0.806 290 K CB 2.622 35.153 32.500 0.051 0.000 1.227 290 K HN 0.295 nan 8.250 nan 0.000 0.430 291 V N 2.679 122.585 119.914 -0.014 0.000 2.612 291 V HA 0.215 4.312 4.120 -0.038 0.000 0.301 291 V C -1.568 174.502 176.094 -0.039 0.000 1.059 291 V CA -0.783 61.473 62.300 -0.072 0.000 0.886 291 V CB 1.766 33.541 31.823 -0.081 0.000 1.007 291 V HN 0.901 nan 8.190 nan 0.000 0.426 292 D N 3.351 123.717 120.400 -0.056 0.000 2.461 292 D HA 0.481 5.098 4.640 -0.038 0.000 0.240 292 D C 0.757 177.029 176.300 -0.046 0.000 1.094 292 D CA -0.358 53.620 54.000 -0.037 0.000 0.868 292 D CB 1.952 42.732 40.800 -0.034 0.000 1.062 292 D HN 0.173 nan 8.370 nan 0.000 0.530 293 V N 4.002 123.894 119.914 -0.036 0.000 2.233 293 V HA -0.258 3.839 4.120 -0.038 0.000 0.247 293 V C 2.549 178.622 176.094 -0.035 0.000 1.050 293 V CA 2.144 64.420 62.300 -0.040 0.000 1.010 293 V CB -0.949 30.857 31.823 -0.028 0.000 0.637 293 V HN 0.758 nan 8.190 nan 0.000 0.444 294 A N 0.693 123.498 122.820 -0.024 0.000 1.929 294 A HA -0.316 3.981 4.320 -0.038 0.000 0.221 294 A C 2.219 179.788 177.584 -0.025 0.000 1.211 294 A CA 3.077 55.101 52.037 -0.021 0.000 0.657 294 A CB -1.029 17.962 19.000 -0.015 0.000 0.827 294 A HN 0.715 nan 8.150 nan 0.000 0.462 295 T N -5.362 109.175 114.554 -0.029 0.000 3.176 295 T HA 0.406 4.734 4.350 -0.038 0.000 0.263 295 T C 0.304 174.980 174.700 -0.039 0.000 1.021 295 T CA 0.399 62.481 62.100 -0.030 0.000 0.905 295 T CB 0.104 68.956 68.868 -0.026 0.000 1.057 295 T HN 0.314 nan 8.240 nan 0.000 0.558 296 K N 1.023 121.392 120.400 -0.051 0.000 3.035 296 K HA -0.132 4.165 4.320 -0.038 0.000 0.262 296 K C -0.360 176.191 176.600 -0.082 0.000 1.024 296 K CA 0.507 56.753 56.287 -0.069 0.000 0.748 296 K CB -2.625 29.841 32.500 -0.057 0.000 1.247 296 K HN 0.543 nan 8.250 nan 0.000 0.482 297 S N 0.120 115.772 115.700 -0.080 0.000 2.422 297 S HA 0.553 5.000 4.470 -0.038 0.000 0.298 297 S C 0.031 174.549 174.600 -0.138 0.000 1.118 297 S CA -0.858 57.293 58.200 -0.082 0.000 1.083 297 S CB 1.579 64.748 63.200 -0.051 0.000 0.971 297 S HN 0.099 nan 8.310 nan 0.000 0.478 298 V N 3.125 122.911 119.914 -0.213 0.000 2.823 298 V HA 0.901 4.998 4.120 -0.038 0.000 0.312 298 V C -0.230 175.705 176.094 -0.264 0.000 1.072 298 V CA -0.470 61.591 62.300 -0.398 0.000 0.937 298 V CB 2.142 33.465 31.823 -0.833 0.000 1.013 298 V HN 1.015 nan 8.190 nan 0.000 0.430 299 S N 2.335 117.950 115.700 -0.141 0.000 2.595 299 S HA 0.831 5.278 4.470 -0.038 0.000 0.270 299 S C -1.233 173.449 174.600 0.137 0.000 1.145 299 S CA -0.435 57.864 58.200 0.164 0.000 0.825 299 S CB 1.789 65.038 63.200 0.081 0.000 1.107 299 S HN 1.882 nan 8.310 nan 0.000 0.461 300 V N -1.773 118.227 119.914 0.143 0.000 2.711 300 V HA 1.024 5.121 4.120 -0.038 0.000 0.304 300 V C -0.025 175.934 176.094 -0.226 0.000 1.097 300 V CA 0.509 62.798 62.300 -0.020 0.000 0.906 300 V CB 0.815 32.710 31.823 0.120 0.000 1.015 300 V HN 2.217 nan 8.190 nan 0.000 0.427 301 G N 3.287 111.749 108.800 -0.563 0.000 2.320 301 G HA2 0.466 4.403 3.960 -0.038 0.000 0.296 301 G HA3 0.466 4.403 3.960 -0.038 0.000 0.296 301 G C -1.212 173.302 174.900 -0.644 0.000 1.306 301 G CA -0.816 43.895 45.100 -0.649 0.000 0.836 301 G HN 0.973 nan 8.290 nan 0.000 0.517 302 I N 0.521 120.901 120.570 -0.317 0.000 2.692 302 I HA 0.375 4.522 4.170 -0.038 0.000 0.284 302 I C 0.370 176.436 176.117 -0.084 0.000 1.159 302 I CA 0.366 61.570 61.300 -0.160 0.000 1.423 302 I CB 1.314 39.342 38.000 0.046 0.000 1.380 302 I HN 0.504 nan 8.210 nan 0.000 0.580 303 E N 5.552 125.744 120.200 -0.013 0.000 2.416 303 E HA 0.488 4.815 4.350 -0.038 0.000 0.273 303 E C -1.376 175.270 176.600 0.077 0.000 0.935 303 E CA -0.906 55.502 56.400 0.013 0.000 0.784 303 E CB 1.809 31.566 29.700 0.095 0.000 1.301 303 E HN 0.497 nan 8.360 nan 0.000 0.454 304 K N 1.305 121.625 120.400 -0.134 0.000 2.324 304 K HA 0.593 4.890 4.320 -0.038 0.000 0.253 304 K C -1.301 175.082 176.600 -0.362 0.000 0.932 304 K CA -0.768 55.486 56.287 -0.055 0.000 0.799 304 K CB 1.439 33.922 32.500 -0.028 0.000 1.154 304 K HN 0.303 nan 8.250 nan 0.000 0.425 305 Y N 0.288 120.591 120.300 0.006 0.000 2.499 305 Y HA 0.234 4.761 4.550 -0.038 0.000 0.347 305 Y C -0.216 175.707 175.900 0.039 0.000 0.987 305 Y CA -1.059 57.014 58.100 -0.045 0.000 1.044 305 Y CB 1.517 39.945 38.460 -0.054 0.000 1.245 305 Y HN 0.609 nan 8.280 nan 0.000 0.461 306 D N 1.340 121.817 120.400 0.128 0.000 2.443 306 D HA -0.057 4.560 4.640 -0.038 0.000 0.239 306 D C 0.890 177.330 176.300 0.233 0.000 1.136 306 D CA 0.579 54.619 54.000 0.066 0.000 0.879 306 D CB 0.617 41.437 40.800 0.033 0.000 1.195 306 D HN 0.747 nan 8.370 nan 0.000 0.443 307 Y N 0.545 120.912 120.300 0.110 0.000 2.283 307 Y HA -0.291 4.237 4.550 -0.038 0.000 0.285 307 Y C 2.613 178.571 175.900 0.097 0.000 1.176 307 Y CA 0.804 58.963 58.100 0.099 0.000 1.229 307 Y CB -0.021 38.477 38.460 0.063 0.000 0.975 307 Y HN 0.358 nan 8.280 nan 0.000 0.537 308 S N -1.170 114.674 115.700 0.240 0.000 2.461 308 S HA -0.138 4.310 4.470 -0.038 0.000 0.228 308 S C 0.570 175.256 174.600 0.143 0.000 1.005 308 S CA 0.074 58.368 58.200 0.156 0.000 0.942 308 S CB -0.600 62.664 63.200 0.107 0.000 0.776 308 S HN 0.461 nan 8.310 nan 0.000 0.514 309 H N 3.190 122.326 119.070 0.111 0.000 2.771 309 H HA 0.253 4.786 4.556 -0.038 0.000 0.364 309 H C -1.795 173.587 175.328 0.090 0.000 1.133 309 H CA -0.888 55.211 56.048 0.085 0.000 1.423 309 H CB 0.509 30.348 29.762 0.128 0.000 1.425 309 H HN -0.077 nan 8.280 nan 0.000 0.606 310 P HA -0.184 nan 4.420 nan 0.000 0.214 310 P C 1.104 178.444 177.300 0.066 0.000 1.163 310 P CA 1.282 64.224 63.100 -0.265 0.000 0.883 310 P CB 0.036 31.553 31.700 -0.306 0.000 0.788 311 F N -0.206 119.649 119.950 -0.159 0.000 2.323 311 F HA -0.134 4.370 4.527 -0.037 0.000 0.301 311 F C 2.143 177.932 175.800 -0.017 0.000 1.060 311 F CA 0.581 58.522 58.000 -0.099 0.000 1.398 311 F CB -1.801 36.970 39.000 -0.381 0.000 1.075 311 F HN -0.069 nan 8.300 nan 0.000 0.540 312 A N -1.569 121.408 122.820 0.261 0.000 2.208 312 A HA 0.137 4.434 4.320 -0.038 0.000 0.209 312 A C 1.455 179.110 177.584 0.118 0.000 1.161 312 A CA 0.790 52.955 52.037 0.214 0.000 0.782 312 A CB -0.321 18.844 19.000 0.275 0.000 0.816 312 A HN 0.138 nan 8.150 nan 0.000 0.477 313 S N -0.067 115.682 115.700 0.083 0.000 2.740 313 S HA 0.396 4.843 4.470 -0.038 0.000 0.244 313 S C -0.309 174.302 174.600 0.019 0.000 1.101 313 S CA -0.558 57.666 58.200 0.039 0.000 1.123 313 S CB -0.112 63.104 63.200 0.027 0.000 1.012 313 S HN 0.227 nan 8.310 nan 0.000 0.491 314 L N 1.596 122.828 121.223 0.014 0.000 2.464 314 L HA 0.425 4.742 4.340 -0.038 0.000 0.224 314 L C 1.120 177.995 176.870 0.008 0.000 1.219 314 L CA 0.421 55.254 54.840 -0.011 0.000 0.831 314 L CB 0.260 42.292 42.059 -0.044 0.000 1.284 314 L HN 0.070 nan 8.230 nan 0.000 0.522 315 K N -0.492 119.915 120.400 0.012 0.000 2.651 315 K HA 0.418 4.715 4.320 -0.038 0.000 0.283 315 K C 1.007 177.655 176.600 0.080 0.000 1.018 315 K CA 0.020 56.330 56.287 0.037 0.000 1.127 315 K CB -0.684 31.834 32.500 0.030 0.000 1.501 315 K HN 0.593 nan 8.250 nan 0.000 0.608 316 G N 0.707 109.577 108.800 0.118 0.000 2.982 316 G HA2 -0.227 3.710 3.960 -0.038 0.000 0.193 316 G HA3 -0.227 3.710 3.960 -0.038 0.000 0.193 316 G C 0.893 175.961 174.900 0.280 0.000 1.431 316 G CA 1.249 46.481 45.100 0.220 0.000 0.787 316 G HN 0.441 nan 8.290 nan 0.000 0.720 317 S N 0.782 116.647 115.700 0.275 0.000 2.557 317 S HA 0.207 4.655 4.470 -0.038 0.000 0.223 317 S C -0.153 174.517 174.600 0.117 0.000 0.969 317 S CA -0.423 57.931 58.200 0.256 0.000 0.927 317 S CB 0.172 63.532 63.200 0.266 0.000 0.806 317 S HN 0.384 nan 8.310 nan 0.000 0.489 318 D N 4.232 124.675 120.400 0.070 0.000 2.571 318 D HA 0.029 4.647 4.640 -0.038 0.000 0.231 318 D C 0.118 176.394 176.300 -0.041 0.000 1.133 318 D CA 0.794 54.794 54.000 0.000 0.000 0.862 318 D CB 0.108 40.895 40.800 -0.021 0.000 1.179 318 D HN 0.600 nan 8.370 nan 0.000 0.474 319 N N -0.478 118.173 118.700 -0.082 0.000 2.504 319 N HA 0.418 5.135 4.740 -0.038 0.000 0.280 319 N C -0.455 174.900 175.510 -0.257 0.000 1.052 319 N CA -1.010 51.944 53.050 -0.159 0.000 0.887 319 N CB 1.669 40.105 38.487 -0.085 0.000 1.323 319 N HN 0.142 nan 8.380 nan 0.000 0.509 320 V N 1.125 120.812 119.914 -0.378 0.000 3.170 320 V HA 0.633 4.731 4.120 -0.038 0.000 0.309 320 V C 0.134 175.930 176.094 -0.497 0.000 1.071 320 V CA -0.654 61.411 62.300 -0.391 0.000 1.063 320 V CB 1.155 32.725 31.823 -0.422 0.000 1.123 320 V HN 0.845 nan 8.190 nan 0.000 0.464 321 I N 1.857 122.239 120.570 -0.313 0.000 2.644 321 I HA 0.543 4.690 4.170 -0.038 0.000 0.291 321 I C -0.734 175.372 176.117 -0.018 0.000 1.180 321 I CA -0.218 60.931 61.300 -0.251 0.000 1.040 321 I CB 2.081 39.928 38.000 -0.256 0.000 1.255 321 I HN 0.917 nan 8.210 nan 0.000 0.422 322 S N 8.017 123.783 115.700 0.110 0.000 2.438 322 S HA 0.652 5.100 4.470 -0.038 0.000 0.316 322 S C -0.766 173.905 174.600 0.119 0.000 1.084 322 S CA -0.558 57.726 58.200 0.140 0.000 1.107 322 S CB 0.515 63.847 63.200 0.219 0.000 0.981 322 S HN 0.480 nan 8.310 nan 0.000 0.466 323 I N 5.138 125.761 120.570 0.089 0.000 2.355 323 I HA 0.434 4.582 4.170 -0.038 0.000 0.288 323 I C 0.135 176.308 176.117 0.094 0.000 0.999 323 I CA -0.564 60.799 61.300 0.104 0.000 1.163 323 I CB 1.425 39.510 38.000 0.141 0.000 1.316 323 I HN 0.423 nan 8.210 nan 0.000 0.454 324 K N 5.820 126.281 120.400 0.101 0.000 2.235 324 K HA 0.607 4.905 4.320 -0.038 0.000 0.266 324 K C -0.635 176.035 176.600 0.117 0.000 0.980 324 K CA -0.246 56.108 56.287 0.112 0.000 0.849 324 K CB 1.699 34.250 32.500 0.085 0.000 1.098 324 K HN 0.794 nan 8.250 nan 0.000 0.445 325 T N -0.346 114.307 114.554 0.165 0.000 2.887 325 T HA 0.278 4.606 4.350 -0.038 0.000 0.292 325 T C 1.008 175.770 174.700 0.103 0.000 1.087 325 T CA -0.863 61.317 62.100 0.133 0.000 1.009 325 T CB 1.631 70.606 68.868 0.178 0.000 1.203 325 T HN 0.549 nan 8.240 nan 0.000 0.518 326 K N 0.042 120.474 120.400 0.053 0.000 2.089 326 K HA -0.109 4.188 4.320 -0.038 0.000 0.210 326 K C 2.383 178.985 176.600 0.002 0.000 1.048 326 K CA 1.585 57.885 56.287 0.022 0.000 0.926 326 K CB -0.066 32.436 32.500 0.003 0.000 0.714 326 K HN 0.513 nan 8.250 nan 0.000 0.448 327 R N -1.419 119.066 120.500 -0.024 0.000 2.127 327 R HA -0.019 4.298 4.340 -0.038 0.000 0.217 327 R C 0.254 176.448 176.300 -0.177 0.000 1.074 327 R CA 0.676 56.692 56.100 -0.140 0.000 0.991 327 R CB 0.182 30.328 30.300 -0.257 0.000 0.895 327 R HN 0.159 nan 8.270 nan 0.000 0.450 328 Y N 1.003 121.328 120.300 0.042 0.000 2.880 328 Y HA 0.100 4.627 4.550 -0.038 0.000 0.329 328 Y C 1.235 177.163 175.900 0.045 0.000 1.156 328 Y CA -0.559 57.575 58.100 0.057 0.000 1.348 328 Y CB 0.916 39.432 38.460 0.094 0.000 1.280 328 Y HN 0.022 nan 8.280 nan 0.000 0.516 329 T N -0.591 114.049 114.554 0.143 0.000 2.652 329 T HA -0.206 4.121 4.350 -0.038 0.000 0.267 329 T C 0.593 175.358 174.700 0.108 0.000 1.039 329 T CA 1.008 63.165 62.100 0.096 0.000 1.153 329 T CB -0.210 68.692 68.868 0.057 0.000 0.863 329 T HN 0.512 nan 8.240 nan 0.000 0.428 330 N N 2.803 121.578 118.700 0.124 0.000 2.422 330 N HA 0.221 4.938 4.740 -0.038 0.000 0.264 330 N C -2.822 172.767 175.510 0.132 0.000 1.063 330 N CA -1.603 51.510 53.050 0.105 0.000 0.959 330 N CB 1.037 39.578 38.487 0.091 0.000 1.087 330 N HN 0.163 nan 8.380 nan 0.000 0.483 331 P HA -0.065 nan 4.420 nan 0.000 0.267 331 P C -0.556 176.741 177.300 -0.005 0.000 1.201 331 P CA -0.097 63.042 63.100 0.066 0.000 0.775 331 P CB 0.667 32.407 31.700 0.067 0.000 0.854 332 V N 3.156 123.017 119.914 -0.088 0.000 2.465 332 V HA 0.197 4.295 4.120 -0.038 0.000 0.279 332 V C 0.182 176.219 176.094 -0.096 0.000 1.045 332 V CA -0.165 62.014 62.300 -0.202 0.000 0.938 332 V CB 1.458 33.086 31.823 -0.325 0.000 0.986 332 V HN 0.207 nan 8.190 nan 0.000 0.467 333 V N 6.975 126.829 119.914 -0.101 0.000 2.409 333 V HA 0.492 4.590 4.120 -0.038 0.000 0.290 333 V C -0.287 175.745 176.094 -0.103 0.000 1.017 333 V CA -0.342 61.926 62.300 -0.054 0.000 0.841 333 V CB 1.537 33.361 31.823 0.002 0.000 1.003 333 V HN 0.655 nan 8.190 nan 0.000 0.426 334 I N 5.851 126.353 120.570 -0.114 0.000 2.362 334 I HA 0.535 4.683 4.170 -0.038 0.000 0.289 334 I C -0.047 175.998 176.117 -0.120 0.000 0.994 334 I CA -0.256 60.965 61.300 -0.131 0.000 1.158 334 I CB 1.649 39.559 38.000 -0.150 0.000 1.315 334 I HN 0.772 nan 8.210 nan 0.000 0.451 335 Q N 5.749 125.483 119.800 -0.109 0.000 2.451 335 Q HA 0.924 5.241 4.340 -0.038 0.000 0.281 335 Q C -0.714 175.234 176.000 -0.085 0.000 1.099 335 Q CA -0.897 54.838 55.803 -0.115 0.000 0.806 335 Q CB 3.406 32.073 28.738 -0.118 0.000 1.419 335 Q HN 0.752 nan 8.270 nan 0.000 0.427 336 G N 0.076 108.828 108.800 -0.079 0.000 2.333 336 G HA2 0.441 4.378 3.960 -0.038 0.000 0.288 336 G HA3 0.441 4.378 3.960 -0.038 0.000 0.288 336 G C -1.596 173.280 174.900 -0.040 0.000 1.286 336 G CA -0.520 44.550 45.100 -0.051 0.000 0.865 336 G HN 0.914 nan 8.290 nan 0.000 0.506 337 A N -0.593 122.211 122.820 -0.026 0.000 2.488 337 A HA 0.581 4.879 4.320 -0.038 0.000 0.249 337 A C 1.260 178.832 177.584 -0.020 0.000 1.083 337 A CA 1.123 53.148 52.037 -0.020 0.000 0.768 337 A CB 0.416 19.402 19.000 -0.024 0.000 1.017 337 A HN 2.196 nan 8.150 nan 0.000 0.496 338 G N 0.644 109.437 108.800 -0.012 0.000 3.519 338 G HA2 0.545 4.482 3.960 -0.038 0.000 0.269 338 G HA3 0.545 4.482 3.960 -0.038 0.000 0.269 338 G C 0.170 175.074 174.900 0.008 0.000 1.028 338 G CA 0.830 45.933 45.100 0.005 0.000 0.809 338 G HN 1.453 nan 8.290 nan 0.000 0.521 339 A N -0.996 121.811 122.820 -0.022 0.000 2.609 339 A HA 0.953 5.250 4.320 -0.038 0.000 0.291 339 A C -0.096 177.443 177.584 -0.076 0.000 1.096 339 A CA -0.190 51.822 52.037 -0.042 0.000 0.684 339 A CB 1.304 20.267 19.000 -0.062 0.000 1.282 339 A HN 1.821 nan 8.150 nan 0.000 0.412 340 G N -1.196 107.558 108.800 -0.076 0.000 2.931 340 G HA2 0.508 4.446 3.960 -0.038 0.000 0.675 340 G HA3 0.508 4.446 3.960 -0.038 0.000 0.675 340 G C 0.536 175.417 174.900 -0.032 0.000 1.339 340 G CA 0.434 45.485 45.100 -0.081 0.000 0.866 340 G HN 2.167 nan 8.290 nan 0.000 0.616 341 A N 1.826 124.634 122.820 -0.020 0.000 1.849 341 A HA 0.202 4.499 4.320 -0.038 0.000 0.217 341 A C 3.008 180.607 177.584 0.025 0.000 1.202 341 A CA 3.869 55.915 52.037 0.015 0.000 0.629 341 A CB -1.082 17.934 19.000 0.027 0.000 0.834 341 A HN 2.577 nan 8.150 nan 0.000 0.447 342 A N -0.927 121.901 122.820 0.014 0.000 1.859 342 A HA -0.110 4.187 4.320 -0.038 0.000 0.217 342 A C 2.295 179.887 177.584 0.014 0.000 1.198 342 A CA 2.284 54.330 52.037 0.015 0.000 0.629 342 A CB -1.301 17.700 19.000 0.002 0.000 0.830 342 A HN 0.551 nan 8.150 nan 0.000 0.446 343 V N -0.210 119.704 119.914 0.001 0.000 2.287 343 V HA -0.262 3.835 4.120 -0.038 0.000 0.248 343 V C 2.813 178.915 176.094 0.014 0.000 1.053 343 V CA 2.621 64.921 62.300 0.001 0.000 1.027 343 V CB -1.214 30.602 31.823 -0.011 0.000 0.646 343 V HN 0.689 nan 8.190 nan 0.000 0.447 344 T N 0.250 114.814 114.554 0.017 0.000 2.708 344 T HA -0.151 4.177 4.350 -0.038 0.000 0.266 344 T C 2.053 176.782 174.700 0.049 0.000 1.037 344 T CA 1.564 63.680 62.100 0.027 0.000 1.146 344 T CB -0.500 68.383 68.868 0.024 0.000 0.865 344 T HN 0.571 nan 8.240 nan 0.000 0.435 345 A N 1.606 124.469 122.820 0.071 0.000 1.908 345 A HA 0.107 4.404 4.320 -0.038 0.000 0.218 345 A C 2.655 180.332 177.584 0.156 0.000 1.181 345 A CA 1.898 54.021 52.037 0.144 0.000 0.627 345 A CB -1.145 17.955 19.000 0.166 0.000 0.818 345 A HN 0.519 nan 8.150 nan 0.000 0.445 346 A N -0.578 122.290 122.820 0.079 0.000 1.972 346 A HA 0.130 4.427 4.320 -0.038 0.000 0.219 346 A C 2.352 179.967 177.584 0.051 0.000 1.169 346 A CA 1.839 53.905 52.037 0.049 0.000 0.635 346 A CB -1.256 17.752 19.000 0.014 0.000 0.810 346 A HN 0.729 nan 8.150 nan 0.000 0.446 347 G N -0.600 108.229 108.800 0.047 0.000 2.408 347 G HA2 -0.084 3.854 3.960 -0.038 0.000 0.217 347 G HA3 -0.084 3.854 3.960 -0.038 0.000 0.217 347 G C 1.455 176.384 174.900 0.048 0.000 1.150 347 G CA 1.205 46.326 45.100 0.036 0.000 0.776 347 G HN 0.324 nan 8.290 nan 0.000 0.542 348 V N 0.516 120.471 119.914 0.067 0.000 2.427 348 V HA -0.070 4.027 4.120 -0.038 0.000 0.248 348 V C 2.607 178.794 176.094 0.155 0.000 1.051 348 V CA 1.379 63.708 62.300 0.048 0.000 1.048 348 V CB -0.291 31.483 31.823 -0.081 0.000 0.666 348 V HN 0.332 nan 8.190 nan 0.000 0.456 349 L N 1.401 122.778 121.223 0.257 0.000 2.156 349 L HA 0.095 4.413 4.340 -0.038 0.000 0.208 349 L C 2.317 179.217 176.870 0.050 0.000 1.095 349 L CA 2.120 57.083 54.840 0.205 0.000 0.770 349 L CB -1.185 40.891 42.059 0.029 0.000 0.914 349 L HN 0.259 nan 8.230 nan 0.000 0.439 350 G N -1.164 107.655 108.800 0.032 0.000 2.422 350 G HA2 -0.278 3.659 3.960 -0.038 0.000 0.218 350 G HA3 -0.278 3.659 3.960 -0.038 0.000 0.218 350 G C 1.223 176.107 174.900 -0.026 0.000 1.146 350 G CA 0.911 46.011 45.100 -0.001 0.000 0.769 350 G HN 0.388 nan 8.290 nan 0.000 0.547 351 D N -0.313 120.078 120.400 -0.015 0.000 2.194 351 D HA -0.006 4.612 4.640 -0.038 0.000 0.204 351 D C 2.725 178.934 176.300 -0.151 0.000 0.964 351 D CA 0.184 54.130 54.000 -0.091 0.000 0.846 351 D CB -0.005 40.811 40.800 0.026 0.000 0.962 351 D HN 0.183 nan 8.370 nan 0.000 0.490 352 V N 0.801 120.707 119.914 -0.014 0.000 2.358 352 V HA -0.183 3.914 4.120 -0.038 0.000 0.246 352 V C 2.363 178.501 176.094 0.075 0.000 1.047 352 V CA 1.038 63.368 62.300 0.050 0.000 1.035 352 V CB -0.302 31.616 31.823 0.159 0.000 0.658 352 V HN 0.205 nan 8.190 nan 0.000 0.452 353 I N -0.400 120.196 120.570 0.043 0.000 2.179 353 I HA -0.258 3.890 4.170 -0.038 0.000 0.242 353 I C 2.564 178.670 176.117 -0.019 0.000 1.088 353 I CA 1.616 62.972 61.300 0.092 0.000 1.357 353 I CB -0.507 37.511 38.000 0.030 0.000 1.051 353 I HN 0.240 nan 8.210 nan 0.000 0.409 354 K N 0.777 121.089 120.400 -0.146 0.000 2.074 354 K HA -0.178 4.120 4.320 -0.038 0.000 0.209 354 K C 2.112 178.490 176.600 -0.370 0.000 1.048 354 K CA 1.561 57.681 56.287 -0.278 0.000 0.926 354 K CB -0.243 31.997 32.500 -0.432 0.000 0.713 354 K HN 0.342 nan 8.250 nan 0.000 0.444 355 I N 0.704 121.029 120.570 -0.408 0.000 2.202 355 I HA -0.242 3.905 4.170 -0.038 0.000 0.242 355 I C 2.534 178.621 176.117 -0.051 0.000 1.091 355 I CA 0.993 62.151 61.300 -0.237 0.000 1.368 355 I CB -0.376 37.567 38.000 -0.096 0.000 1.058 355 I HN 0.128 nan 8.210 nan 0.000 0.410 356 A N 0.361 123.168 122.820 -0.022 0.000 1.902 356 A HA -0.255 4.042 4.320 -0.038 0.000 0.217 356 A C 2.219 179.772 177.584 -0.051 0.000 1.181 356 A CA 1.557 53.570 52.037 -0.040 0.000 0.623 356 A CB -0.644 18.302 19.000 -0.090 0.000 0.818 356 A HN 0.514 nan 8.150 nan 0.000 0.443 357 Q N -1.269 118.507 119.800 -0.040 0.000 2.291 357 Q HA -0.104 4.214 4.340 -0.038 0.000 0.205 357 Q C 2.125 178.106 176.000 -0.032 0.000 0.970 357 Q CA 1.268 57.050 55.803 -0.035 0.000 0.876 357 Q CB -0.111 28.610 28.738 -0.029 0.000 0.935 357 Q HN 0.670 nan 8.270 nan 0.000 0.455 358 R N 0.039 120.512 120.500 -0.045 0.000 2.276 358 R HA 0.111 4.429 4.340 -0.038 0.000 0.196 358 R C 0.374 176.744 176.300 0.116 0.000 0.961 358 R CA -0.007 56.077 56.100 -0.028 0.000 1.024 358 R CB 0.320 30.487 30.300 -0.222 0.000 0.940 358 R HN 0.079 nan 8.270 nan 0.000 0.480 359 L N 0.000 121.287 121.223 0.107 0.000 2.949 359 L HA 0.000 4.317 4.340 -0.038 0.000 0.249 359 L CA 0.000 54.908 54.840 0.114 0.000 0.813 359 L CB 0.000 42.103 42.059 0.074 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502