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 1q7g_1_A 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 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 T N 3.188 117.718 114.554 -0.041 0.000 2.793 3 T HA 0.260 4.610 4.350 -0.000 0.000 0.289 3 T C 0.979 175.624 174.700 -0.093 0.000 0.956 3 T CA 0.021 62.088 62.100 -0.055 0.000 1.177 3 T CB 0.706 69.544 68.868 -0.048 0.000 0.897 3 T HN 0.454 nan 8.240 nan 0.000 0.533 4 K N 1.912 122.263 120.400 -0.082 0.000 1.978 4 K HA -0.012 4.308 4.320 -0.000 0.000 0.214 4 K C 0.572 177.085 176.600 -0.145 0.000 1.049 4 K CA 1.010 57.237 56.287 -0.099 0.000 0.939 4 K CB 0.079 32.539 32.500 -0.067 0.000 0.721 4 K HN 0.393 nan 8.250 nan 0.000 0.441 5 V N 1.849 121.688 119.914 -0.125 0.000 2.540 5 V HA 0.327 4.446 4.120 -0.000 0.000 0.302 5 V C -0.459 175.554 176.094 -0.133 0.000 1.035 5 V CA -0.813 61.404 62.300 -0.138 0.000 0.873 5 V CB 1.609 33.381 31.823 -0.085 0.000 0.992 5 V HN 0.143 nan 8.190 nan 0.000 0.428 6 V N 1.762 121.581 119.914 -0.159 0.000 3.049 6 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 6 V C -0.886 175.204 176.094 -0.006 0.000 1.148 6 V CA -0.888 61.361 62.300 -0.084 0.000 0.990 6 V CB 2.323 34.104 31.823 -0.070 0.000 1.039 6 V HN 0.823 nan 8.190 nan 0.000 0.430 7 N N 1.338 120.053 118.700 0.027 0.000 2.408 7 N HA 0.678 5.418 4.740 -0.000 0.000 0.280 7 N C -1.034 174.541 175.510 0.109 0.000 1.002 7 N CA -0.614 52.483 53.050 0.079 0.000 0.907 7 N CB 2.165 40.694 38.487 0.071 0.000 1.161 7 N HN 0.660 nan 8.380 nan 0.000 0.488 8 V N 1.644 121.641 119.914 0.138 0.000 2.427 8 V HA 0.603 4.723 4.120 -0.000 0.000 0.286 8 V C -0.051 176.098 176.094 0.092 0.000 1.034 8 V CA -0.665 61.710 62.300 0.124 0.000 0.893 8 V CB 1.202 33.122 31.823 0.161 0.000 0.982 8 V HN 0.761 nan 8.190 nan 0.000 0.452 9 A N 5.217 128.064 122.820 0.046 0.000 2.399 9 A HA 0.718 5.038 4.320 -0.000 0.000 0.327 9 A C -0.628 176.932 177.584 -0.041 0.000 1.367 9 A CA -0.415 51.638 52.037 0.026 0.000 0.842 9 A CB 0.792 19.815 19.000 0.038 0.000 1.142 9 A HN 0.602 nan 8.150 nan 0.000 0.495 10 V N 3.964 123.860 119.914 -0.031 0.000 2.509 10 V HA 0.386 4.506 4.120 -0.000 0.000 0.284 10 V C 0.007 176.048 176.094 -0.088 0.000 1.047 10 V CA -0.096 62.147 62.300 -0.096 0.000 0.952 10 V CB 1.353 33.140 31.823 -0.059 0.000 0.988 10 V HN 0.724 nan 8.190 nan 0.000 0.469 11 I N 3.829 124.328 120.570 -0.120 0.000 2.418 11 I HA 0.689 4.859 4.170 -0.000 0.000 0.287 11 I C 0.415 176.493 176.117 -0.064 0.000 1.008 11 I CA -0.343 60.919 61.300 -0.064 0.000 1.104 11 I CB 1.691 39.667 38.000 -0.040 0.000 1.264 11 I HN 0.861 nan 8.210 nan 0.000 0.438 12 G N 4.633 113.413 108.800 -0.032 0.000 3.409 12 G HA2 0.096 4.056 3.960 -0.000 0.000 0.686 12 G HA3 0.096 4.056 3.960 -0.000 0.000 0.686 12 G C -0.410 174.464 174.900 -0.044 0.000 1.017 12 G CA -0.278 44.810 45.100 -0.019 0.000 0.854 12 G HN 1.004 nan 8.290 nan 0.000 0.508 13 A N 2.122 124.939 122.820 -0.004 0.000 3.154 13 A HA 0.821 5.141 4.320 -0.000 0.000 0.310 13 A C 1.269 178.913 177.584 0.100 0.000 1.093 13 A CA 1.005 53.036 52.037 -0.010 0.000 1.006 13 A CB -0.074 18.926 19.000 0.000 0.000 1.084 13 A HN 2.043 nan 8.150 nan 0.000 0.549 14 G N -0.515 108.327 108.800 0.069 0.000 2.975 14 G HA2 0.365 4.325 3.960 -0.000 0.000 0.159 14 G HA3 0.365 4.325 3.960 -0.000 0.000 0.159 14 G C 1.127 176.081 174.900 0.091 0.000 1.525 14 G CA 0.506 45.657 45.100 0.085 0.000 1.075 14 G HN 0.172 nan 8.290 nan 0.000 0.574 15 V N -0.341 119.615 119.914 0.070 0.000 2.214 15 V HA -0.171 3.948 4.120 -0.000 0.000 0.245 15 V C 3.065 179.201 176.094 0.070 0.000 1.047 15 V CA 1.885 64.225 62.300 0.066 0.000 0.998 15 V CB -0.855 30.997 31.823 0.047 0.000 0.633 15 V HN 0.309 nan 8.190 nan 0.000 0.446 16 V N 0.768 120.716 119.914 0.057 0.000 2.295 16 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 16 V C 2.666 178.803 176.094 0.072 0.000 1.049 16 V CA 2.253 64.588 62.300 0.059 0.000 1.024 16 V CB -1.563 30.283 31.823 0.038 0.000 0.648 16 V HN 0.648 nan 8.190 nan 0.000 0.447 17 G N 0.395 109.218 108.800 0.037 0.000 2.469 17 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 17 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 17 G C 1.876 176.783 174.900 0.011 0.000 1.150 17 G CA 1.639 46.743 45.100 0.008 0.000 0.763 17 G HN 0.651 nan 8.290 nan 0.000 0.561 18 S N 1.350 117.092 115.700 0.069 0.000 2.356 18 S HA 0.116 4.586 4.470 -0.000 0.000 0.223 18 S C 2.646 177.332 174.600 0.143 0.000 1.032 18 S CA 1.595 59.891 58.200 0.161 0.000 1.005 18 S CB -0.635 62.777 63.200 0.353 0.000 0.867 18 S HN 0.650 nan 8.310 nan 0.000 0.449 19 A N 1.384 124.279 122.820 0.125 0.000 1.902 19 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 19 A C 1.978 179.599 177.584 0.061 0.000 1.181 19 A CA 1.523 53.616 52.037 0.094 0.000 0.623 19 A CB -1.158 17.891 19.000 0.081 0.000 0.818 19 A HN 0.593 nan 8.150 nan 0.000 0.443 20 F N 0.791 120.705 119.950 -0.059 0.000 2.046 20 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 20 F C 1.951 177.672 175.800 -0.132 0.000 1.123 20 F CA 1.989 59.932 58.000 -0.094 0.000 1.199 20 F CB -0.439 38.496 39.000 -0.108 0.000 0.972 20 F HN 0.161 nan 8.300 nan 0.000 0.474 21 L N 0.228 121.387 121.223 -0.106 0.000 1.978 21 L HA -0.318 4.021 4.340 -0.000 0.000 0.218 21 L C 2.353 179.071 176.870 -0.252 0.000 1.075 21 L CA 1.815 56.466 54.840 -0.315 0.000 0.767 21 L CB -1.115 40.553 42.059 -0.652 0.000 0.890 21 L HN 0.173 nan 8.230 nan 0.000 0.434 22 D N -0.251 120.109 120.400 -0.066 0.000 2.126 22 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 22 D C 2.290 178.541 176.300 -0.081 0.000 1.001 22 D CA 1.441 55.459 54.000 0.030 0.000 0.841 22 D CB -0.324 40.534 40.800 0.098 0.000 0.949 22 D HN 0.428 nan 8.370 nan 0.000 0.446 23 Q N 0.020 119.727 119.800 -0.155 0.000 2.084 23 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 23 Q C 2.427 178.250 176.000 -0.294 0.000 0.978 23 Q CA 0.578 56.263 55.803 -0.198 0.000 0.844 23 Q CB -0.114 28.500 28.738 -0.206 0.000 0.898 23 Q HN 0.333 nan 8.270 nan 0.000 0.426 24 L N 0.595 121.522 121.223 -0.494 0.000 1.948 24 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 24 L C 2.215 178.928 176.870 -0.261 0.000 1.074 24 L CA 1.329 55.857 54.840 -0.520 0.000 0.753 24 L CB -0.378 41.226 42.059 -0.757 0.000 0.888 24 L HN 0.296 nan 8.230 nan 0.000 0.432 25 L N 0.343 121.451 121.223 -0.191 0.000 2.064 25 L HA -0.259 4.080 4.340 -0.000 0.000 0.216 25 L C 2.373 179.218 176.870 -0.042 0.000 1.077 25 L CA 1.502 56.300 54.840 -0.070 0.000 0.766 25 L CB -0.776 41.277 42.059 -0.010 0.000 0.890 25 L HN 0.428 nan 8.230 nan 0.000 0.435 26 A N -1.140 121.646 122.820 -0.057 0.000 2.327 26 A HA 0.138 4.458 4.320 -0.000 0.000 0.228 26 A C 0.880 178.437 177.584 -0.045 0.000 1.275 26 A CA -0.198 51.819 52.037 -0.034 0.000 0.875 26 A CB -0.334 18.651 19.000 -0.025 0.000 0.925 26 A HN 0.331 nan 8.150 nan 0.000 0.493 27 M N 0.766 120.327 119.600 -0.065 0.000 2.188 27 M HA 0.349 4.829 4.480 -0.000 0.000 0.357 27 M C -0.920 175.378 176.300 -0.002 0.000 1.204 27 M CA -0.127 55.139 55.300 -0.056 0.000 1.095 27 M CB 0.721 33.251 32.600 -0.117 0.000 1.604 27 M HN 0.086 nan 8.290 nan 0.000 0.464 28 K N 3.103 123.506 120.400 0.005 0.000 2.265 28 K HA 0.516 4.835 4.320 -0.000 0.000 0.267 28 K C -1.086 175.537 176.600 0.038 0.000 0.994 28 K CA -0.416 55.885 56.287 0.023 0.000 0.860 28 K CB 1.862 34.368 32.500 0.011 0.000 1.099 28 K HN 0.692 nan 8.250 nan 0.000 0.448 29 S N 0.794 116.530 115.700 0.060 0.000 2.625 29 S HA 0.251 4.721 4.470 -0.000 0.000 0.271 29 S C 0.351 174.972 174.600 0.034 0.000 1.161 29 S CA -0.649 57.591 58.200 0.068 0.000 0.820 29 S CB 1.550 64.844 63.200 0.158 0.000 1.137 29 S HN 0.503 nan 8.310 nan 0.000 0.470 30 T N 1.734 116.299 114.554 0.018 0.000 3.118 30 T HA 0.305 4.655 4.350 -0.000 0.000 0.260 30 T C 0.318 174.990 174.700 -0.047 0.000 1.139 30 T CA 0.725 62.819 62.100 -0.010 0.000 1.085 30 T CB -0.483 68.380 68.868 -0.009 0.000 0.934 30 T HN 0.424 nan 8.240 nan 0.000 0.518 31 I N 1.000 121.526 120.570 -0.074 0.000 2.603 31 I HA 0.273 4.443 4.170 -0.000 0.000 0.300 31 I C -0.188 175.747 176.117 -0.303 0.000 1.017 31 I CA -0.815 60.351 61.300 -0.223 0.000 1.098 31 I CB 2.189 39.979 38.000 -0.350 0.000 1.279 31 I HN -0.156 nan 8.210 nan 0.000 0.437 32 T N 4.460 118.820 114.554 -0.324 0.000 2.767 32 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 32 T C -0.890 173.590 174.700 -0.365 0.000 0.963 32 T CA -0.181 61.784 62.100 -0.225 0.000 1.019 32 T CB 0.157 68.959 68.868 -0.110 0.000 0.923 32 T HN 0.164 nan 8.240 nan 0.000 0.468 33 Y N 2.942 123.237 120.300 -0.008 0.000 2.417 33 Y HA 0.355 4.905 4.550 -0.000 0.000 0.336 33 Y C 0.539 176.444 175.900 0.007 0.000 0.961 33 Y CA -1.146 56.952 58.100 -0.003 0.000 1.215 33 Y CB 0.640 39.090 38.460 -0.016 0.000 1.120 33 Y HN 0.472 nan 8.280 nan 0.000 0.499 34 N N 3.532 122.306 118.700 0.123 0.000 2.422 34 N HA 0.183 4.923 4.740 -0.000 0.000 0.266 34 N C -1.049 174.533 175.510 0.120 0.000 1.007 34 N CA -0.618 52.494 53.050 0.103 0.000 0.941 34 N CB 1.652 40.187 38.487 0.079 0.000 1.115 34 N HN 0.518 nan 8.380 nan 0.000 0.492 35 L N 3.962 125.247 121.223 0.103 0.000 2.369 35 L HA 0.135 4.475 4.340 -0.000 0.000 0.279 35 L C 0.800 177.728 176.870 0.096 0.000 1.108 35 L CA 0.074 54.970 54.840 0.092 0.000 0.852 35 L CB 0.524 42.620 42.059 0.062 0.000 1.169 35 L HN 0.447 nan 8.230 nan 0.000 0.452 36 V N 3.389 123.371 119.914 0.113 0.000 3.427 36 V HA 0.466 4.586 4.120 -0.000 0.000 0.305 36 V C -0.220 175.925 176.094 0.086 0.000 1.412 36 V CA -0.201 62.170 62.300 0.120 0.000 1.086 36 V CB 0.134 32.093 31.823 0.226 0.000 0.964 36 V HN 0.593 nan 8.190 nan 0.000 0.439 37 L N 0.863 122.128 121.223 0.071 0.000 2.666 37 L HA 0.729 5.069 4.340 -0.000 0.000 0.259 37 L C -1.987 174.902 176.870 0.030 0.000 0.919 37 L CA -0.465 54.407 54.840 0.054 0.000 0.927 37 L CB 2.227 44.328 42.059 0.069 0.000 1.423 37 L HN 0.082 nan 8.230 nan 0.000 0.426 38 L N 4.892 126.132 121.223 0.027 0.000 2.442 38 L HA 0.899 5.239 4.340 -0.000 0.000 0.261 38 L C -0.669 176.217 176.870 0.026 0.000 1.000 38 L CA -0.175 54.671 54.840 0.010 0.000 0.882 38 L CB 1.094 43.171 42.059 0.031 0.000 1.207 38 L HN 0.788 nan 8.230 nan 0.000 0.443 39 A N 3.156 125.984 122.820 0.014 0.000 2.312 39 A HA 0.894 5.214 4.320 -0.000 0.000 0.326 39 A C -0.191 177.413 177.584 0.033 0.000 1.172 39 A CA -0.383 51.670 52.037 0.028 0.000 0.821 39 A CB 1.126 20.144 19.000 0.031 0.000 1.166 39 A HN 0.585 nan 8.150 nan 0.000 0.493 40 E N 0.167 120.395 120.200 0.047 0.000 2.440 40 E HA 0.636 4.986 4.350 -0.000 0.000 0.263 40 E C 1.250 177.879 176.600 0.049 0.000 0.938 40 E CA 0.006 56.438 56.400 0.054 0.000 0.831 40 E CB 1.780 31.524 29.700 0.074 0.000 1.456 40 E HN 0.602 nan 8.360 nan 0.000 0.427 41 A N 0.679 123.527 122.820 0.047 0.000 1.881 41 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 41 A C 1.799 179.398 177.584 0.025 0.000 1.215 41 A CA 2.841 54.900 52.037 0.036 0.000 0.648 41 A CB -0.325 18.694 19.000 0.031 0.000 0.832 41 A HN 0.495 nan 8.150 nan 0.000 0.455 42 E N -1.826 118.388 120.200 0.024 0.000 2.290 42 E HA 0.076 4.426 4.350 -0.000 0.000 0.199 42 E C 0.492 177.102 176.600 0.017 0.000 0.912 42 E CA 0.072 56.481 56.400 0.015 0.000 0.924 42 E CB 0.311 30.018 29.700 0.011 0.000 0.901 42 E HN 0.370 nan 8.360 nan 0.000 0.487 43 R N 0.060 120.577 120.500 0.027 0.000 2.732 43 R HA 0.657 4.997 4.340 -0.000 0.000 0.278 43 R C -0.767 175.555 176.300 0.037 0.000 0.976 43 R CA -0.732 55.385 56.100 0.028 0.000 0.963 43 R CB 1.708 32.027 30.300 0.031 0.000 1.150 43 R HN -0.057 nan 8.270 nan 0.000 0.478 44 S N 0.933 116.651 115.700 0.029 0.000 2.564 44 S HA 0.548 5.018 4.470 -0.000 0.000 0.274 44 S C -0.573 174.045 174.600 0.029 0.000 1.124 44 S CA -0.782 57.438 58.200 0.033 0.000 0.869 44 S CB 1.956 65.169 63.200 0.022 0.000 1.105 44 S HN 0.308 nan 8.310 nan 0.000 0.472 45 L N 2.861 124.108 121.223 0.040 0.000 2.295 45 L HA 0.655 4.995 4.340 -0.000 0.000 0.285 45 L C -0.637 176.245 176.870 0.020 0.000 1.035 45 L CA -0.484 54.379 54.840 0.038 0.000 0.806 45 L CB 1.126 43.224 42.059 0.065 0.000 1.214 45 L HN 0.608 nan 8.230 nan 0.000 0.426 46 I N 2.058 122.626 120.570 -0.004 0.000 2.548 46 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 46 I C -0.419 175.667 176.117 -0.050 0.000 1.103 46 I CA -0.175 61.110 61.300 -0.025 0.000 1.049 46 I CB 2.175 40.135 38.000 -0.067 0.000 1.232 46 I HN 0.523 nan 8.210 nan 0.000 0.429 47 S N 6.575 122.253 115.700 -0.037 0.000 3.072 47 S HA 0.214 4.683 4.470 -0.000 0.000 0.306 47 S C 1.124 175.639 174.600 -0.142 0.000 1.207 47 S CA -0.300 57.867 58.200 -0.055 0.000 1.008 47 S CB 0.056 63.252 63.200 -0.007 0.000 1.390 47 S HN 0.808 nan 8.310 nan 0.000 0.523 48 K N 2.027 122.336 120.400 -0.151 0.000 2.189 48 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 48 K C 1.151 177.667 176.600 -0.139 0.000 1.046 48 K CA 1.864 58.029 56.287 -0.204 0.000 0.928 48 K CB -0.072 32.335 32.500 -0.155 0.000 0.720 48 K HN 0.743 nan 8.250 nan 0.000 0.458 49 D N -1.167 119.180 120.400 -0.088 0.000 2.431 49 D HA -0.034 4.606 4.640 -0.000 0.000 0.213 49 D C -0.193 176.216 176.300 0.182 0.000 1.130 49 D CA -0.370 53.655 54.000 0.043 0.000 0.834 49 D CB -0.181 40.662 40.800 0.072 0.000 0.985 49 D HN 0.214 nan 8.370 nan 0.000 0.504 50 F N 0.068 120.069 119.950 0.085 0.000 2.937 50 F HA -0.228 4.299 4.527 -0.000 0.000 0.290 50 F C 0.181 176.002 175.800 0.035 0.000 0.802 50 F CA 0.191 58.218 58.000 0.046 0.000 1.336 50 F CB -2.286 36.715 39.000 0.002 0.000 1.438 50 F HN -0.150 nan 8.300 nan 0.000 0.469 51 S N -0.440 115.349 115.700 0.148 0.000 2.652 51 S HA 0.504 4.974 4.470 -0.000 0.000 0.270 51 S C -2.171 172.486 174.600 0.095 0.000 1.243 51 S CA -1.277 56.986 58.200 0.106 0.000 0.999 51 S CB 1.077 64.318 63.200 0.069 0.000 0.973 51 S HN -0.169 nan 8.310 nan 0.000 0.544 52 P HA 0.108 nan 4.420 nan 0.000 0.267 52 P C -0.592 176.748 177.300 0.066 0.000 1.209 52 P CA -0.039 63.105 63.100 0.074 0.000 0.763 52 P CB 0.184 31.921 31.700 0.060 0.000 0.816 53 L N 3.780 125.044 121.223 0.068 0.000 2.584 53 L HA -0.069 4.271 4.340 -0.000 0.000 0.272 53 L C 1.339 178.247 176.870 0.062 0.000 1.195 53 L CA 0.351 55.228 54.840 0.062 0.000 0.920 53 L CB -0.169 41.929 42.059 0.066 0.000 1.173 53 L HN 0.380 nan 8.230 nan 0.000 0.489 54 N N 2.556 121.288 118.700 0.054 0.000 2.715 54 N HA -0.011 4.729 4.740 -0.000 0.000 0.254 54 N C 0.302 175.848 175.510 0.061 0.000 1.306 54 N CA -0.092 52.988 53.050 0.051 0.000 0.956 54 N CB 0.039 38.549 38.487 0.039 0.000 1.296 54 N HN 0.434 nan 8.380 nan 0.000 0.512 55 V N -1.750 118.213 119.914 0.082 0.000 2.966 55 V HA 0.505 4.624 4.120 -0.000 0.000 0.378 55 V C 1.656 177.821 176.094 0.118 0.000 1.279 55 V CA -0.264 62.102 62.300 0.111 0.000 1.439 55 V CB -0.360 31.564 31.823 0.167 0.000 1.451 55 V HN 0.229 nan 8.190 nan 0.000 0.570 56 G N 3.098 111.946 108.800 0.080 0.000 3.869 56 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.260 56 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.260 56 G C 1.401 176.361 174.900 0.100 0.000 0.870 56 G CA 2.634 47.777 45.100 0.072 0.000 0.731 56 G HN 1.390 nan 8.290 nan 0.000 1.403 57 S N -2.145 113.613 115.700 0.096 0.000 2.613 57 S HA 0.199 4.669 4.470 -0.000 0.000 0.235 57 S C 0.708 175.392 174.600 0.141 0.000 1.073 57 S CA 0.936 59.215 58.200 0.132 0.000 0.899 57 S CB 0.527 63.772 63.200 0.074 0.000 0.818 57 S HN 0.469 nan 8.310 nan 0.000 0.484 58 D N 2.195 122.612 120.400 0.030 0.000 2.494 58 D HA 0.128 4.768 4.640 -0.000 0.000 0.217 58 D C 0.670 176.917 176.300 -0.089 0.000 1.153 58 D CA -0.572 53.350 54.000 -0.129 0.000 0.954 58 D CB 0.151 40.875 40.800 -0.127 0.000 1.034 58 D HN 0.607 nan 8.370 nan 0.000 0.518 59 W N 3.553 124.860 121.300 0.011 0.000 2.476 59 W HA -0.008 4.652 4.660 -0.000 0.000 0.281 59 W C 1.220 177.748 176.519 0.015 0.000 1.230 59 W CA -0.109 57.245 57.345 0.016 0.000 1.287 59 W CB -0.513 28.961 29.460 0.023 0.000 1.108 59 W HN 0.131 nan 8.180 nan 0.000 0.567 60 K N 1.553 121.493 120.400 -0.767 0.000 2.015 60 K HA -0.185 4.135 4.320 -0.000 0.000 0.216 60 K C 2.589 179.062 176.600 -0.213 0.000 1.052 60 K CA 2.590 58.508 56.287 -0.616 0.000 0.937 60 K CB -0.855 31.115 32.500 -0.884 0.000 0.719 60 K HN 0.101 nan 8.250 nan 0.000 0.446 61 A N 1.492 124.186 122.820 -0.211 0.000 1.940 61 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 61 A C 2.398 179.962 177.584 -0.034 0.000 1.176 61 A CA 2.063 54.038 52.037 -0.103 0.000 0.631 61 A CB -0.820 18.123 19.000 -0.095 0.000 0.814 61 A HN 0.398 nan 8.150 nan 0.000 0.446 62 A N -0.578 122.243 122.820 0.002 0.000 1.855 62 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 62 A C 2.131 179.757 177.584 0.070 0.000 1.191 62 A CA 1.695 53.763 52.037 0.051 0.000 0.613 62 A CB -0.761 18.297 19.000 0.098 0.000 0.829 62 A HN 0.644 nan 8.150 nan 0.000 0.442 63 L N -0.058 121.238 121.223 0.121 0.000 2.013 63 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 63 L C 2.770 179.684 176.870 0.073 0.000 1.073 63 L CA 2.336 57.256 54.840 0.133 0.000 0.753 63 L CB -0.921 41.282 42.059 0.240 0.000 0.890 63 L HN 0.407 nan 8.230 nan 0.000 0.432 64 A N -0.432 122.413 122.820 0.041 0.000 1.869 64 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 64 A C 2.329 179.921 177.584 0.014 0.000 1.203 64 A CA 2.345 54.392 52.037 0.016 0.000 0.638 64 A CB -1.412 17.580 19.000 -0.014 0.000 0.831 64 A HN 0.592 nan 8.150 nan 0.000 0.450 65 A N -0.839 121.987 122.820 0.010 0.000 2.248 65 A HA 0.254 4.573 4.320 -0.000 0.000 0.210 65 A C 1.419 179.011 177.584 0.013 0.000 1.174 65 A CA 0.970 53.011 52.037 0.007 0.000 0.750 65 A CB -0.635 18.367 19.000 0.004 0.000 0.780 65 A HN 0.507 nan 8.150 nan 0.000 0.478 66 S N -0.101 115.612 115.700 0.022 0.000 2.523 66 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 66 S C 1.161 175.770 174.600 0.014 0.000 1.281 66 S CA 0.283 58.495 58.200 0.021 0.000 1.050 66 S CB 0.621 63.841 63.200 0.033 0.000 0.937 66 S HN 0.590 nan 8.310 nan 0.000 0.492 67 T N 0.544 115.101 114.554 0.007 0.000 3.040 67 T HA 0.205 4.555 4.350 -0.000 0.000 0.266 67 T C 0.274 174.973 174.700 -0.002 0.000 1.005 67 T CA -0.308 61.794 62.100 0.003 0.000 0.906 67 T CB -0.291 68.576 68.868 -0.001 0.000 1.082 67 T HN 0.523 nan 8.240 nan 0.000 0.531 68 T N 4.030 118.582 114.554 -0.003 0.000 2.761 68 T HA 0.197 4.547 4.350 -0.000 0.000 0.287 68 T C 0.119 174.815 174.700 -0.007 0.000 0.931 68 T CA -0.116 61.977 62.100 -0.012 0.000 1.164 68 T CB 0.264 69.122 68.868 -0.017 0.000 0.876 68 T HN 0.378 nan 8.240 nan 0.000 0.534 69 K N 2.898 123.291 120.400 -0.011 0.000 2.401 69 K HA 0.141 4.461 4.320 -0.000 0.000 0.278 69 K C 0.637 177.233 176.600 -0.007 0.000 1.018 69 K CA -0.255 56.028 56.287 -0.007 0.000 0.981 69 K CB 0.294 32.788 32.500 -0.011 0.000 0.933 69 K HN 0.431 nan 8.250 nan 0.000 0.477 70 T N 3.784 118.340 114.554 0.003 0.000 2.871 70 T HA 0.005 4.355 4.350 -0.000 0.000 0.296 70 T C 0.530 175.232 174.700 0.005 0.000 0.998 70 T CA -0.099 62.007 62.100 0.010 0.000 1.162 70 T CB 0.009 68.892 68.868 0.025 0.000 0.947 70 T HN 0.273 nan 8.240 nan 0.000 0.536 71 L N 6.078 127.301 121.223 -0.000 0.000 2.416 71 L HA 0.229 4.568 4.340 -0.000 0.000 0.272 71 L C -1.745 175.124 176.870 -0.001 0.000 1.161 71 L CA -1.946 52.889 54.840 -0.009 0.000 0.845 71 L CB 0.029 42.076 42.059 -0.019 0.000 1.119 71 L HN 0.377 nan 8.230 nan 0.000 0.464 72 P HA -0.022 nan 4.420 nan 0.000 0.269 72 P C 0.677 177.915 177.300 -0.102 0.000 1.209 72 P CA -0.481 62.624 63.100 0.010 0.000 0.776 72 P CB 0.565 32.275 31.700 0.017 0.000 0.876 73 L N 1.844 122.895 121.223 -0.287 0.000 2.189 73 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 73 L C 1.617 178.115 176.870 -0.620 0.000 1.097 73 L CA 1.904 56.311 54.840 -0.722 0.000 0.764 73 L CB -1.245 39.775 42.059 -1.731 0.000 0.900 73 L HN 0.473 nan 8.230 nan 0.000 0.436 74 D N -0.328 119.870 120.400 -0.337 0.000 2.178 74 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 74 D C 1.619 177.900 176.300 -0.033 0.000 0.974 74 D CA 0.980 54.972 54.000 -0.014 0.000 0.841 74 D CB 0.275 41.158 40.800 0.138 0.000 0.953 74 D HN 0.395 nan 8.370 nan 0.000 0.478 75 D N 0.312 120.686 120.400 -0.043 0.000 2.137 75 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 75 D C 2.232 178.535 176.300 0.005 0.000 0.970 75 D CA 0.075 54.069 54.000 -0.011 0.000 0.837 75 D CB -0.175 40.617 40.800 -0.013 0.000 0.981 75 D HN 0.139 nan 8.370 nan 0.000 0.475 76 L N 1.895 123.103 121.223 -0.025 0.000 1.971 76 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 76 L C 2.241 179.161 176.870 0.083 0.000 1.072 76 L CA 1.494 56.359 54.840 0.041 0.000 0.758 76 L CB -0.822 41.253 42.059 0.027 0.000 0.889 76 L HN 0.071 nan 8.230 nan 0.000 0.433 77 I N -0.910 119.636 120.570 -0.040 0.000 2.454 77 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 77 I C 2.176 178.314 176.117 0.034 0.000 1.156 77 I CA 1.435 62.717 61.300 -0.031 0.000 1.433 77 I CB -0.342 37.484 38.000 -0.290 0.000 1.082 77 I HN 0.317 nan 8.210 nan 0.000 0.432 78 A N 0.284 123.127 122.820 0.039 0.000 2.019 78 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 78 A C 2.075 179.744 177.584 0.141 0.000 1.164 78 A CA 2.005 54.082 52.037 0.066 0.000 0.644 78 A CB -0.904 18.127 19.000 0.052 0.000 0.805 78 A HN 0.764 nan 8.150 nan 0.000 0.449 79 H N -0.179 118.930 119.070 0.064 0.000 2.273 79 H HA 0.144 4.700 4.556 -0.000 0.000 0.311 79 H C 1.716 177.201 175.328 0.263 0.000 1.057 79 H CA 1.557 57.670 56.048 0.109 0.000 1.360 79 H CB -0.606 29.174 29.762 0.031 0.000 1.414 79 H HN 0.223 nan 8.280 nan 0.000 0.516 80 L N 1.065 122.343 121.223 0.091 0.000 2.103 80 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 80 L C 2.530 179.437 176.870 0.060 0.000 1.080 80 L CA 2.138 57.056 54.840 0.130 0.000 0.764 80 L CB -0.703 41.465 42.059 0.182 0.000 0.890 80 L HN 0.492 nan 8.230 nan 0.000 0.435 81 K N 0.353 120.785 120.400 0.053 0.000 2.442 81 K HA -0.150 4.170 4.320 -0.000 0.000 0.198 81 K C 1.559 178.135 176.600 -0.040 0.000 1.044 81 K CA 1.702 57.991 56.287 0.003 0.000 0.948 81 K CB -0.306 32.203 32.500 0.016 0.000 0.762 81 K HN 0.448 nan 8.250 nan 0.000 0.472 82 T N -2.225 112.314 114.554 -0.025 0.000 3.060 82 T HA 0.032 4.382 4.350 -0.000 0.000 0.249 82 T C 0.790 175.316 174.700 -0.291 0.000 1.079 82 T CA -0.091 61.976 62.100 -0.054 0.000 1.013 82 T CB 0.097 69.019 68.868 0.091 0.000 0.975 82 T HN 0.189 nan 8.240 nan 0.000 0.518 83 S N 3.799 119.085 115.700 -0.690 0.000 2.702 83 S HA 0.044 4.514 4.470 -0.000 0.000 0.314 83 S C -0.637 173.555 174.600 -0.679 0.000 1.244 83 S CA -0.848 56.493 58.200 -1.431 0.000 1.058 83 S CB 0.622 63.107 63.200 -1.191 0.000 0.783 83 S HN 0.317 nan 8.310 nan 0.000 0.503 84 P HA 0.023 nan 4.420 nan 0.000 0.230 84 P C -0.262 176.910 177.300 -0.213 0.000 1.158 84 P CA 0.942 63.881 63.100 -0.269 0.000 0.769 84 P CB 0.170 31.769 31.700 -0.167 0.000 0.807 85 K N -0.213 120.031 120.400 -0.259 0.000 2.385 85 K HA 0.501 4.821 4.320 -0.000 0.000 0.248 85 K C -2.753 173.753 176.600 -0.157 0.000 0.955 85 K CA -2.910 53.279 56.287 -0.163 0.000 0.816 85 K CB 0.465 32.894 32.500 -0.119 0.000 1.250 85 K HN -0.213 nan 8.250 nan 0.000 0.434 86 P HA -0.014 nan 4.420 nan 0.000 0.267 86 P C -0.657 176.610 177.300 -0.056 0.000 1.195 86 P CA -0.122 62.938 63.100 -0.067 0.000 0.773 86 P CB 0.429 32.114 31.700 -0.026 0.000 0.837 87 V N 4.319 124.210 119.914 -0.039 0.000 2.487 87 V HA 0.367 4.487 4.120 -0.000 0.000 0.298 87 V C 0.159 176.256 176.094 0.005 0.000 1.028 87 V CA -0.380 61.914 62.300 -0.010 0.000 0.860 87 V CB 1.482 33.300 31.823 -0.008 0.000 0.991 87 V HN 0.361 nan 8.190 nan 0.000 0.427 88 I N 5.830 126.413 120.570 0.022 0.000 2.328 88 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 88 I C -0.466 175.618 176.117 -0.055 0.000 1.012 88 I CA -0.631 60.670 61.300 0.003 0.000 1.195 88 I CB 1.596 39.628 38.000 0.055 0.000 1.350 88 I HN 0.455 nan 8.210 nan 0.000 0.464 89 L N 8.910 130.036 121.223 -0.161 0.000 2.281 89 L HA 0.395 4.735 4.340 -0.000 0.000 0.285 89 L C -0.575 176.119 176.870 -0.294 0.000 1.074 89 L CA 0.112 54.782 54.840 -0.284 0.000 0.817 89 L CB 1.143 42.835 42.059 -0.612 0.000 1.168 89 L HN 0.319 nan 8.230 nan 0.000 0.434 90 V N 5.017 124.774 119.914 -0.261 0.000 2.294 90 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 90 V C -0.455 175.446 176.094 -0.321 0.000 1.027 90 V CA -0.555 61.545 62.300 -0.334 0.000 0.823 90 V CB 0.916 32.437 31.823 -0.503 0.000 1.030 90 V HN 0.804 nan 8.190 nan 0.000 0.457 91 D N 4.305 124.549 120.400 -0.261 0.000 2.380 91 D HA 0.160 4.800 4.640 -0.000 0.000 0.230 91 D C 0.294 176.533 176.300 -0.102 0.000 1.154 91 D CA -0.142 53.770 54.000 -0.147 0.000 0.859 91 D CB 0.586 41.356 40.800 -0.051 0.000 1.045 91 D HN 0.381 nan 8.370 nan 0.000 0.495 92 N N 3.291 121.917 118.700 -0.123 0.000 2.671 92 N HA 0.116 4.856 4.740 -0.000 0.000 0.303 92 N C -0.456 175.046 175.510 -0.015 0.000 1.351 92 N CA -0.101 52.892 53.050 -0.094 0.000 0.991 92 N CB 0.801 39.196 38.487 -0.155 0.000 1.307 92 N HN 0.569 nan 8.380 nan 0.000 0.512 93 T N -3.589 110.982 114.554 0.029 0.000 2.864 93 T HA 0.370 4.720 4.350 -0.000 0.000 0.289 93 T C 0.697 175.443 174.700 0.077 0.000 1.082 93 T CA -0.688 61.446 62.100 0.056 0.000 1.009 93 T CB 1.586 70.498 68.868 0.074 0.000 1.234 93 T HN -0.029 nan 8.240 nan 0.000 0.526 94 S N -0.259 115.486 115.700 0.075 0.000 2.574 94 S HA 0.289 4.759 4.470 -0.000 0.000 0.242 94 S C 0.632 175.278 174.600 0.076 0.000 0.982 94 S CA -0.327 57.918 58.200 0.075 0.000 0.977 94 S CB -0.447 62.791 63.200 0.064 0.000 0.814 94 S HN 0.872 nan 8.310 nan 0.000 0.464 95 S N 1.200 116.957 115.700 0.095 0.000 2.498 95 S HA 0.514 4.984 4.470 -0.000 0.000 0.281 95 S C 1.304 175.964 174.600 0.100 0.000 1.265 95 S CA 0.014 58.286 58.200 0.120 0.000 1.071 95 S CB 0.539 63.842 63.200 0.172 0.000 0.894 95 S HN 0.657 nan 8.310 nan 0.000 0.491 96 A N 5.474 128.353 122.820 0.098 0.000 2.016 96 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 96 A C 1.658 179.311 177.584 0.114 0.000 1.162 96 A CA 0.978 53.050 52.037 0.058 0.000 0.662 96 A CB -0.774 18.258 19.000 0.054 0.000 0.812 96 A HN 1.030 nan 8.150 nan 0.000 0.450 97 Y N 0.838 121.181 120.300 0.071 0.000 2.089 97 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 97 Y C 1.916 177.953 175.900 0.227 0.000 1.139 97 Y CA 1.740 59.919 58.100 0.132 0.000 1.123 97 Y CB -0.464 38.059 38.460 0.104 0.000 0.980 97 Y HN 0.237 nan 8.280 nan 0.000 0.493 98 I N 0.511 121.073 120.570 -0.013 0.000 2.264 98 I HA -0.338 3.831 4.170 -0.000 0.000 0.248 98 I C 2.672 178.923 176.117 0.223 0.000 1.111 98 I CA 1.204 62.519 61.300 0.024 0.000 1.382 98 I CB -0.857 37.245 38.000 0.170 0.000 1.060 98 I HN 0.393 nan 8.210 nan 0.000 0.418 99 A N 1.136 123.957 122.820 0.002 0.000 1.883 99 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 99 A C 2.464 179.885 177.584 -0.272 0.000 1.186 99 A CA 1.951 53.710 52.037 -0.463 0.000 0.624 99 A CB -1.533 17.212 19.000 -0.426 0.000 0.822 99 A HN 0.453 nan 8.150 nan 0.000 0.444 100 G N -1.981 106.758 108.800 -0.103 0.000 2.499 100 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.221 100 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.221 100 G C 1.208 176.018 174.900 -0.151 0.000 1.109 100 G CA 1.093 46.122 45.100 -0.118 0.000 0.749 100 G HN 0.446 nan 8.290 nan 0.000 0.568 101 F N -0.815 119.111 119.950 -0.041 0.000 2.664 101 F HA 0.260 4.787 4.527 -0.000 0.000 0.296 101 F C 2.241 178.168 175.800 0.212 0.000 1.125 101 F CA -0.352 57.640 58.000 -0.015 0.000 1.444 101 F CB -0.119 38.790 39.000 -0.152 0.000 1.114 101 F HN 0.161 nan 8.300 nan 0.000 0.576 102 Y N -0.506 119.929 120.300 0.224 0.000 2.029 102 Y HA -0.449 4.101 4.550 -0.000 0.000 0.269 102 Y C 2.780 178.736 175.900 0.092 0.000 1.201 102 Y CA 1.546 59.772 58.100 0.211 0.000 1.115 102 Y CB -1.133 37.284 38.460 -0.071 0.000 0.945 102 Y HN -0.095 nan 8.280 nan 0.000 0.497 103 T N -0.373 114.249 114.554 0.114 0.000 2.760 103 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 103 T C 1.794 176.483 174.700 -0.018 0.000 1.047 103 T CA 1.879 63.972 62.100 -0.012 0.000 1.139 103 T CB -0.274 68.543 68.868 -0.086 0.000 0.855 103 T HN 0.286 nan 8.240 nan 0.000 0.471 104 K N -0.927 119.451 120.400 -0.036 0.000 2.116 104 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 104 K C 1.900 178.472 176.600 -0.048 0.000 1.052 104 K CA 0.794 57.032 56.287 -0.083 0.000 0.952 104 K CB -0.171 32.245 32.500 -0.140 0.000 0.729 104 K HN 0.358 nan 8.250 nan 0.000 0.446 105 F N 0.568 120.531 119.950 0.022 0.000 2.046 105 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 105 F C 2.254 178.019 175.800 -0.058 0.000 1.123 105 F CA 1.148 59.134 58.000 -0.023 0.000 1.199 105 F CB -0.484 38.468 39.000 -0.080 0.000 0.972 105 F HN -0.192 nan 8.300 nan 0.000 0.474 106 V N 0.142 120.138 119.914 0.138 0.000 2.282 106 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 106 V C 2.215 178.296 176.094 -0.021 0.000 1.057 106 V CA 2.364 64.673 62.300 0.015 0.000 1.032 106 V CB -0.766 31.043 31.823 -0.024 0.000 0.645 106 V HN 0.388 nan 8.190 nan 0.000 0.447 107 E N 0.207 120.395 120.200 -0.020 0.000 2.204 107 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 107 E C 1.787 178.367 176.600 -0.033 0.000 0.990 107 E CA 1.217 57.595 56.400 -0.036 0.000 0.821 107 E CB -0.164 29.511 29.700 -0.042 0.000 0.750 107 E HN 0.641 nan 8.360 nan 0.000 0.477 108 N N -0.536 118.153 118.700 -0.018 0.000 2.383 108 N HA 0.018 4.758 4.740 -0.000 0.000 0.192 108 N C 0.441 175.940 175.510 -0.018 0.000 1.141 108 N CA 0.661 53.702 53.050 -0.016 0.000 0.851 108 N CB 0.894 39.377 38.487 -0.007 0.000 0.976 108 N HN 0.344 nan 8.380 nan 0.000 0.465 109 G N 1.889 110.668 108.800 -0.034 0.000 2.143 109 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 109 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 109 G C 0.051 174.918 174.900 -0.054 0.000 0.981 109 G CA 0.060 45.121 45.100 -0.065 0.000 0.665 109 G HN 0.445 nan 8.290 nan 0.000 0.528 110 I N 0.921 121.492 120.570 0.001 0.000 2.354 110 I HA 0.707 4.877 4.170 -0.000 0.000 0.292 110 I C 0.432 176.539 176.117 -0.017 0.000 0.989 110 I CA -0.666 60.642 61.300 0.015 0.000 1.188 110 I CB 1.422 39.485 38.000 0.106 0.000 1.342 110 I HN 0.056 nan 8.210 nan 0.000 0.457 111 S N 7.182 122.865 115.700 -0.029 0.000 2.624 111 S HA 0.580 5.050 4.470 -0.000 0.000 0.263 111 S C -0.158 174.399 174.600 -0.072 0.000 1.287 111 S CA -0.414 57.790 58.200 0.007 0.000 0.990 111 S CB 1.017 64.287 63.200 0.117 0.000 0.950 111 S HN 0.551 nan 8.310 nan 0.000 0.561 112 I N 0.350 120.903 120.570 -0.028 0.000 2.619 112 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 112 I C -0.711 175.414 176.117 0.014 0.000 1.100 112 I CA -0.777 60.433 61.300 -0.151 0.000 1.043 112 I CB 2.046 39.844 38.000 -0.337 0.000 1.239 112 I HN 0.648 nan 8.210 nan 0.000 0.420 113 A N 3.585 126.371 122.820 -0.057 0.000 2.353 113 A HA 0.870 5.190 4.320 -0.000 0.000 0.299 113 A C -0.613 176.941 177.584 -0.050 0.000 1.089 113 A CA -0.534 51.505 52.037 0.004 0.000 0.736 113 A CB 1.827 20.798 19.000 -0.049 0.000 1.195 113 A HN 0.675 nan 8.150 nan 0.000 0.447 114 T N 2.477 117.061 114.554 0.049 0.000 2.830 114 T HA 0.688 5.038 4.350 -0.000 0.000 0.322 114 T C -2.872 171.883 174.700 0.092 0.000 1.501 114 T CA -0.703 61.430 62.100 0.055 0.000 1.036 114 T CB 2.185 71.162 68.868 0.182 0.000 1.379 114 T HN 0.307 nan 8.240 nan 0.000 0.493 115 P HA 0.242 nan 4.420 nan 0.000 0.282 115 P C -0.250 177.124 177.300 0.123 0.000 1.373 115 P CA -0.244 62.902 63.100 0.077 0.000 1.001 115 P CB 0.169 31.894 31.700 0.042 0.000 1.489 116 N N 1.683 120.495 118.700 0.186 0.000 2.405 116 N HA 0.050 4.790 4.740 -0.000 0.000 0.260 116 N C 0.890 176.571 175.510 0.285 0.000 1.152 116 N CA 0.223 53.400 53.050 0.212 0.000 0.948 116 N CB 0.672 39.299 38.487 0.233 0.000 1.111 116 N HN -0.058 nan 8.380 nan 0.000 0.485 117 K N 2.494 123.022 120.400 0.213 0.000 2.442 117 K HA -0.049 4.271 4.320 -0.000 0.000 0.198 117 K C 1.425 178.161 176.600 0.226 0.000 1.042 117 K CA 0.474 56.908 56.287 0.246 0.000 0.958 117 K CB 0.356 32.954 32.500 0.163 0.000 0.766 117 K HN 0.433 nan 8.250 nan 0.000 0.474 118 K N 0.994 121.460 120.400 0.111 0.000 1.988 118 K HA -0.183 4.137 4.320 -0.000 0.000 0.221 118 K C 2.199 178.717 176.600 -0.137 0.000 1.053 118 K CA 1.859 58.135 56.287 -0.018 0.000 0.959 118 K CB -0.625 31.829 32.500 -0.077 0.000 0.728 118 K HN 0.157 nan 8.250 nan 0.000 0.447 119 A N 0.458 123.026 122.820 -0.421 0.000 2.019 119 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 119 A C 1.889 179.148 177.584 -0.542 0.000 1.164 119 A CA 1.291 52.926 52.037 -0.669 0.000 0.644 119 A CB -0.666 17.589 19.000 -1.241 0.000 0.805 119 A HN 0.286 nan 8.150 nan 0.000 0.449 120 F N 0.114 120.043 119.950 -0.035 0.000 2.776 120 F HA 0.094 4.621 4.527 -0.000 0.000 0.300 120 F C 1.642 177.611 175.800 0.283 0.000 1.116 120 F CA 0.800 58.902 58.000 0.170 0.000 1.375 120 F CB 0.206 39.221 39.000 0.024 0.000 1.109 120 F HN 0.211 nan 8.300 nan 0.000 0.585 121 S N -2.250 113.607 115.700 0.263 0.000 2.661 121 S HA 0.329 4.799 4.470 -0.000 0.000 0.245 121 S C 0.359 175.010 174.600 0.085 0.000 1.117 121 S CA -0.292 58.011 58.200 0.173 0.000 1.091 121 S CB 0.049 63.338 63.200 0.148 0.000 0.887 121 S HN 0.097 nan 8.310 nan 0.000 0.491 122 S N 1.800 117.540 115.700 0.066 0.000 3.006 122 S HA 0.434 4.904 4.470 -0.000 0.000 0.225 122 S C -0.249 174.365 174.600 0.024 0.000 1.097 122 S CA -0.061 58.146 58.200 0.011 0.000 1.260 122 S CB 0.101 63.273 63.200 -0.047 0.000 1.085 122 S HN 0.717 nan 8.310 nan 0.000 0.568 123 D N 0.127 120.533 120.400 0.009 0.000 2.387 123 D HA 0.266 4.906 4.640 -0.000 0.000 0.251 123 D C 0.982 177.314 176.300 0.054 0.000 1.141 123 D CA -0.588 53.421 54.000 0.015 0.000 0.987 123 D CB 0.357 41.156 40.800 -0.003 0.000 1.116 123 D HN 0.231 nan 8.370 nan 0.000 0.491 124 L N 0.976 122.225 121.223 0.043 0.000 2.141 124 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 124 L C 2.217 179.163 176.870 0.127 0.000 1.094 124 L CA 1.813 56.697 54.840 0.073 0.000 0.763 124 L CB -1.057 41.015 42.059 0.022 0.000 0.908 124 L HN 0.738 nan 8.230 nan 0.000 0.437 125 A N -1.773 121.088 122.820 0.068 0.000 1.898 125 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 125 A C 2.267 179.875 177.584 0.041 0.000 1.181 125 A CA 2.156 54.224 52.037 0.052 0.000 0.620 125 A CB -0.996 18.011 19.000 0.012 0.000 0.819 125 A HN 0.441 nan 8.150 nan 0.000 0.442 126 T N -1.021 113.542 114.554 0.015 0.000 2.674 126 T HA -0.200 4.150 4.350 -0.000 0.000 0.265 126 T C 1.628 176.295 174.700 -0.055 0.000 1.039 126 T CA 1.248 63.313 62.100 -0.059 0.000 1.150 126 T CB -0.403 68.400 68.868 -0.109 0.000 0.864 126 T HN 0.688 nan 8.240 nan 0.000 0.427 127 W N 2.681 123.912 121.300 -0.115 0.000 2.315 127 W HA -0.200 4.460 4.660 0.000 0.000 0.323 127 W C 1.924 178.454 176.519 0.018 0.000 1.233 127 W CA 1.582 58.907 57.345 -0.033 0.000 1.267 127 W CB -0.475 29.056 29.460 0.119 0.000 1.160 127 W HN 0.277 nan 8.180 nan 0.000 0.474 128 K N 0.245 120.870 120.400 0.374 0.000 2.032 128 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 128 K C 2.387 179.018 176.600 0.051 0.000 1.048 128 K CA 2.043 58.488 56.287 0.263 0.000 0.927 128 K CB -0.837 31.786 32.500 0.206 0.000 0.712 128 K HN 0.124 nan 8.250 nan 0.000 0.441 129 A N 1.703 124.511 122.820 -0.019 0.000 1.892 129 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 129 A C 2.209 179.681 177.584 -0.186 0.000 1.188 129 A CA 1.500 53.489 52.037 -0.081 0.000 0.631 129 A CB -0.842 18.106 19.000 -0.087 0.000 0.822 129 A HN 0.184 nan 8.150 nan 0.000 0.447 130 L N -2.151 118.848 121.223 -0.373 0.000 1.990 130 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 130 L C 1.892 178.337 176.870 -0.709 0.000 1.072 130 L CA 1.561 55.991 54.840 -0.684 0.000 0.755 130 L CB -0.532 40.794 42.059 -1.223 0.000 0.889 130 L HN 0.475 nan 8.230 nan 0.000 0.432 131 F N -1.698 118.149 119.950 -0.172 0.000 2.645 131 F HA 0.110 4.637 4.527 -0.000 0.000 0.300 131 F C 2.285 178.073 175.800 -0.021 0.000 1.115 131 F CA -0.044 57.891 58.000 -0.108 0.000 1.355 131 F CB -0.168 38.717 39.000 -0.192 0.000 1.026 131 F HN -0.053 nan 8.300 nan 0.000 0.536 132 S N 1.069 116.806 115.700 0.062 0.000 2.420 132 S HA -0.292 4.178 4.470 -0.000 0.000 0.237 132 S C 0.993 175.638 174.600 0.076 0.000 1.023 132 S CA 1.171 59.410 58.200 0.064 0.000 0.991 132 S CB -0.762 62.447 63.200 0.015 0.000 0.792 132 S HN 0.646 nan 8.310 nan 0.000 0.488 133 N N 0.632 119.383 118.700 0.085 0.000 2.669 133 N HA -0.199 4.540 4.740 -0.000 0.000 0.266 133 N C -0.483 175.065 175.510 0.063 0.000 1.024 133 N CA 0.427 53.540 53.050 0.105 0.000 0.766 133 N CB -0.724 37.859 38.487 0.161 0.000 0.898 133 N HN 0.546 nan 8.380 nan 0.000 0.548 134 K N 0.832 121.243 120.400 0.018 0.000 2.087 134 K HA 0.432 4.752 4.320 -0.000 0.000 0.255 134 K C -2.332 174.258 176.600 -0.017 0.000 0.988 134 K CA -1.663 54.626 56.287 0.004 0.000 0.915 134 K CB 0.775 33.269 32.500 -0.010 0.000 1.043 134 K HN -0.092 nan 8.250 nan 0.000 0.457 135 P HA -0.079 nan 4.420 nan 0.000 0.267 135 P C -0.797 176.468 177.300 -0.060 0.000 1.201 135 P CA 0.645 63.732 63.100 -0.022 0.000 0.775 135 P CB 0.333 32.028 31.700 -0.008 0.000 0.854 136 T N -2.052 112.455 114.554 -0.079 0.000 3.830 136 T HA -0.287 4.063 4.350 -0.000 0.000 0.351 136 T C -0.102 174.509 174.700 -0.148 0.000 0.758 136 T CA 1.048 63.083 62.100 -0.108 0.000 1.857 136 T CB -2.705 66.123 68.868 -0.067 0.000 1.864 136 T HN 0.603 nan 8.240 nan 0.000 0.772 137 N N 0.048 118.624 118.700 -0.206 0.000 2.361 137 N HA 0.575 5.315 4.740 -0.000 0.000 0.302 137 N C 0.717 176.015 175.510 -0.353 0.000 1.074 137 N CA -0.681 52.247 53.050 -0.204 0.000 0.850 137 N CB 1.446 39.853 38.487 -0.133 0.000 1.228 137 N HN 0.493 nan 8.380 nan 0.000 0.491 138 G N 1.012 109.668 108.800 -0.240 0.000 2.562 138 G HA2 0.068 4.028 3.960 -0.000 0.000 0.233 138 G HA3 0.068 4.028 3.960 -0.000 0.000 0.233 138 G C -0.540 174.222 174.900 -0.231 0.000 1.266 138 G CA -0.004 44.950 45.100 -0.244 0.000 0.852 138 G HN 0.383 nan 8.290 nan 0.000 0.581 139 F N -0.463 119.546 119.950 0.099 0.000 2.378 139 F HA 0.484 5.011 4.527 -0.000 0.000 0.325 139 F C 0.429 176.346 175.800 0.194 0.000 1.097 139 F CA -0.701 57.401 58.000 0.171 0.000 1.079 139 F CB 2.066 41.246 39.000 0.300 0.000 1.240 139 F HN 0.169 nan 8.300 nan 0.000 0.519 140 V N 2.377 122.539 119.914 0.413 0.000 2.380 140 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 140 V C -1.132 175.220 176.094 0.429 0.000 1.015 140 V CA -0.994 61.520 62.300 0.356 0.000 0.834 140 V CB 0.622 32.552 31.823 0.179 0.000 1.009 140 V HN 0.561 nan 8.190 nan 0.000 0.428 141 Y N 4.127 124.587 120.300 0.266 0.000 2.360 141 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 141 Y C 1.015 176.997 175.900 0.136 0.000 1.039 141 Y CA -0.649 57.553 58.100 0.170 0.000 1.109 141 Y CB 1.688 40.184 38.460 0.060 0.000 1.201 141 Y HN 0.798 nan 8.280 nan 0.000 0.458 142 H N 1.263 120.303 119.070 -0.051 0.000 2.907 142 H HA 0.185 4.740 4.556 -0.000 0.000 0.233 142 H C 0.685 175.927 175.328 -0.143 0.000 1.285 142 H CA -0.224 55.682 56.048 -0.238 0.000 0.981 142 H CB -0.135 29.058 29.762 -0.949 0.000 2.255 142 H HN 0.668 nan 8.280 nan 0.000 0.601 143 E N 2.396 122.487 120.200 -0.182 0.000 2.187 143 E HA -0.141 4.208 4.350 -0.000 0.000 0.199 143 E C 1.931 178.500 176.600 -0.053 0.000 1.004 143 E CA 1.785 58.106 56.400 -0.130 0.000 0.813 143 E CB -0.178 29.508 29.700 -0.023 0.000 0.736 143 E HN 0.617 nan 8.360 nan 0.000 0.468 144 A N -0.581 122.233 122.820 -0.010 0.000 2.238 144 A HA -0.001 4.319 4.320 -0.000 0.000 0.208 144 A C 2.064 179.678 177.584 0.050 0.000 1.177 144 A CA 1.190 53.243 52.037 0.028 0.000 0.804 144 A CB -0.787 18.235 19.000 0.037 0.000 0.823 144 A HN 0.407 nan 8.150 nan 0.000 0.482 145 T N -2.970 111.612 114.554 0.046 0.000 3.007 145 T HA 0.125 4.475 4.350 -0.000 0.000 0.270 145 T C 0.496 175.255 174.700 0.098 0.000 1.107 145 T CA 1.071 63.224 62.100 0.088 0.000 1.118 145 T CB -0.316 68.619 68.868 0.112 0.000 0.889 145 T HN 0.917 nan 8.240 nan 0.000 0.506 146 V N -0.916 119.052 119.914 0.089 0.000 2.624 146 V HA 0.641 4.761 4.120 -0.000 0.000 0.294 146 V C 0.303 176.488 176.094 0.152 0.000 1.077 146 V CA 0.253 62.631 62.300 0.131 0.000 0.905 146 V CB 0.790 32.672 31.823 0.099 0.000 1.025 146 V HN 0.830 nan 8.190 nan 0.000 0.440 147 G N 4.485 113.384 108.800 0.165 0.000 2.132 147 G HA2 0.137 4.097 3.960 -0.000 0.000 0.228 147 G HA3 0.137 4.097 3.960 -0.000 0.000 0.228 147 G C 1.277 176.220 174.900 0.071 0.000 1.000 147 G CA 1.031 46.200 45.100 0.116 0.000 0.693 147 G HN 2.739 nan 8.290 nan 0.000 0.515 148 A N -1.195 121.669 122.820 0.074 0.000 5.195 148 A HA 0.100 4.420 4.320 -0.000 0.000 0.339 148 A C 2.445 180.054 177.584 0.041 0.000 1.740 148 A CA 2.930 55.000 52.037 0.056 0.000 0.704 148 A CB -1.196 17.835 19.000 0.051 0.000 1.441 148 A HN 2.321 nan 8.150 nan 0.000 0.397 149 G N -0.969 107.850 108.800 0.032 0.000 3.820 149 G HA2 0.516 4.476 3.960 -0.000 0.000 0.293 149 G HA3 0.516 4.476 3.960 -0.000 0.000 0.293 149 G C 0.080 174.987 174.900 0.012 0.000 1.152 149 G CA 0.174 45.287 45.100 0.023 0.000 0.921 149 G HN 0.598 nan 8.290 nan 0.000 0.544 150 L N 1.664 122.895 121.223 0.012 0.000 2.350 150 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 150 L C -1.731 175.137 176.870 -0.003 0.000 1.099 150 L CA -2.029 52.809 54.840 -0.004 0.000 0.808 150 L CB 1.567 43.621 42.059 -0.008 0.000 1.149 150 L HN -0.018 nan 8.230 nan 0.000 0.442 151 P HA 0.036 nan 4.420 nan 0.000 0.266 151 P C 0.175 177.481 177.300 0.010 0.000 1.419 151 P CA 0.381 63.475 63.100 -0.011 0.000 1.112 151 P CB 0.364 32.035 31.700 -0.048 0.000 1.438 152 I N 1.412 122.021 120.570 0.065 0.000 3.746 152 I HA 0.073 4.243 4.170 -0.000 0.000 0.262 152 I C 1.849 178.048 176.117 0.136 0.000 1.153 152 I CA -0.127 61.252 61.300 0.131 0.000 1.395 152 I CB -0.189 37.877 38.000 0.111 0.000 1.589 152 I HN -0.118 nan 8.210 nan 0.000 0.441 153 I N 2.847 123.440 120.570 0.039 0.000 2.127 153 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 153 I C 2.912 179.000 176.117 -0.049 0.000 1.075 153 I CA 2.276 63.550 61.300 -0.043 0.000 1.334 153 I CB -0.413 37.467 38.000 -0.200 0.000 1.040 153 I HN 0.541 nan 8.210 nan 0.000 0.405 154 S N 0.795 116.481 115.700 -0.022 0.000 2.419 154 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 154 S C 1.998 176.635 174.600 0.062 0.000 1.016 154 S CA 0.938 59.139 58.200 0.003 0.000 0.974 154 S CB -0.899 62.335 63.200 0.057 0.000 0.786 154 S HN 0.466 nan 8.310 nan 0.000 0.492 155 F N 2.648 122.572 119.950 -0.044 0.000 2.113 155 F HA 0.152 4.679 4.527 -0.000 0.000 0.297 155 F C 1.864 177.642 175.800 -0.038 0.000 1.103 155 F CA 0.899 58.877 58.000 -0.038 0.000 1.248 155 F CB -0.601 38.369 39.000 -0.050 0.000 0.999 155 F HN 0.146 nan 8.300 nan 0.000 0.475 156 L N 0.106 121.244 121.223 -0.142 0.000 1.994 156 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 156 L C 2.680 179.431 176.870 -0.198 0.000 1.071 156 L CA 1.319 56.021 54.840 -0.231 0.000 0.745 156 L CB -0.833 41.183 42.059 -0.072 0.000 0.892 156 L HN -0.004 nan 8.230 nan 0.000 0.431 157 R N 0.012 120.428 120.500 -0.141 0.000 2.200 157 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 157 R C 2.008 178.233 176.300 -0.125 0.000 1.127 157 R CA 1.223 57.241 56.100 -0.136 0.000 0.989 157 R CB -0.342 29.860 30.300 -0.163 0.000 0.869 157 R HN 0.571 nan 8.270 nan 0.000 0.459 158 E N 0.509 120.627 120.200 -0.137 0.000 2.024 158 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 158 E C 2.002 178.520 176.600 -0.138 0.000 0.974 158 E CA 0.171 56.507 56.400 -0.107 0.000 0.810 158 E CB 0.101 29.763 29.700 -0.063 0.000 0.775 158 E HN 0.006 nan 8.360 nan 0.000 0.453 159 I N 1.953 122.368 120.570 -0.258 0.000 2.185 159 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 159 I C 2.279 178.319 176.117 -0.128 0.000 1.088 159 I CA 1.150 62.316 61.300 -0.223 0.000 1.347 159 I CB -0.683 37.056 38.000 -0.434 0.000 1.041 159 I HN 0.308 nan 8.210 nan 0.000 0.415 160 I N 0.112 120.602 120.570 -0.134 0.000 2.226 160 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 160 I C 2.533 178.617 176.117 -0.055 0.000 1.100 160 I CA 1.279 62.532 61.300 -0.080 0.000 1.374 160 I CB -1.474 36.482 38.000 -0.074 0.000 1.057 160 I HN 0.386 nan 8.210 nan 0.000 0.413 161 Q N 0.642 120.406 119.800 -0.059 0.000 2.124 161 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 161 Q C 2.157 178.141 176.000 -0.027 0.000 0.977 161 Q CA 2.538 58.319 55.803 -0.038 0.000 0.850 161 Q CB 0.021 28.736 28.738 -0.038 0.000 0.901 161 Q HN 0.662 nan 8.270 nan 0.000 0.429 162 T N -3.798 110.737 114.554 -0.032 0.000 2.881 162 T HA 0.031 4.381 4.350 -0.000 0.000 0.270 162 T C 1.337 176.027 174.700 -0.017 0.000 1.068 162 T CA 1.122 63.210 62.100 -0.020 0.000 1.131 162 T CB 0.100 68.958 68.868 -0.016 0.000 0.871 162 T HN 0.505 nan 8.240 nan 0.000 0.479 163 G N 0.397 109.184 108.800 -0.022 0.000 2.370 163 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.174 163 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.174 163 G C -0.402 174.489 174.900 -0.016 0.000 1.002 163 G CA -0.072 45.019 45.100 -0.016 0.000 0.730 163 G HN 0.617 nan 8.290 nan 0.000 0.497 164 D N 1.221 121.609 120.400 -0.020 0.000 2.313 164 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 164 D C 0.102 176.395 176.300 -0.012 0.000 1.094 164 D CA 0.151 54.146 54.000 -0.009 0.000 0.925 164 D CB 0.730 41.534 40.800 0.006 0.000 1.188 164 D HN 0.402 nan 8.370 nan 0.000 0.430 165 E N 1.142 121.343 120.200 0.001 0.000 2.199 165 E HA 0.331 4.681 4.350 -0.000 0.000 0.265 165 E C -0.654 175.952 176.600 0.010 0.000 0.882 165 E CA -1.012 55.387 56.400 -0.001 0.000 0.759 165 E CB 2.235 31.934 29.700 -0.001 0.000 1.148 165 E HN 0.147 nan 8.360 nan 0.000 0.412 166 V N 3.012 122.926 119.914 0.000 0.000 2.614 166 V HA 0.004 4.124 4.120 -0.000 0.000 0.291 166 V C 0.865 176.966 176.094 0.011 0.000 1.049 166 V CA 0.538 62.844 62.300 0.010 0.000 1.038 166 V CB 1.032 32.854 31.823 -0.001 0.000 0.980 166 V HN 0.811 nan 8.190 nan 0.000 0.481 167 E N 2.357 122.570 120.200 0.022 0.000 2.367 167 E HA 0.255 4.605 4.350 -0.000 0.000 0.204 167 E C 0.021 176.629 176.600 0.014 0.000 0.840 167 E CA 0.122 56.531 56.400 0.015 0.000 1.051 167 E CB 0.722 30.434 29.700 0.020 0.000 1.051 167 E HN 0.525 nan 8.360 nan 0.000 0.509 168 K N 1.152 121.569 120.400 0.028 0.000 2.656 168 K HA 0.414 4.734 4.320 -0.000 0.000 0.253 168 K C -1.424 175.210 176.600 0.058 0.000 1.002 168 K CA -0.129 56.178 56.287 0.032 0.000 0.880 168 K CB 1.859 34.377 32.500 0.029 0.000 1.232 168 K HN -0.079 nan 8.250 nan 0.000 0.456 169 I N 2.469 123.078 120.570 0.066 0.000 2.750 169 I HA 0.406 4.576 4.170 -0.000 0.000 0.308 169 I C -0.627 175.583 176.117 0.155 0.000 1.016 169 I CA -0.521 60.849 61.300 0.116 0.000 1.098 169 I CB 2.051 40.122 38.000 0.117 0.000 1.279 169 I HN 0.653 nan 8.210 nan 0.000 0.454 170 E N 3.346 123.686 120.200 0.232 0.000 2.649 170 E HA 0.627 4.977 4.350 -0.000 0.000 0.308 170 E C -1.519 175.251 176.600 0.282 0.000 1.017 170 E CA -0.921 55.648 56.400 0.281 0.000 0.848 170 E CB 1.388 31.228 29.700 0.234 0.000 1.240 170 E HN 0.752 nan 8.360 nan 0.000 0.421 171 G N 1.733 110.563 108.800 0.050 0.000 2.600 171 G HA2 0.530 4.490 3.960 -0.000 0.000 0.293 171 G HA3 0.530 4.490 3.960 -0.000 0.000 0.293 171 G C -1.312 173.065 174.900 -0.873 0.000 1.408 171 G CA -1.011 43.707 45.100 -0.637 0.000 0.782 171 G HN 0.484 nan 8.290 nan 0.000 0.482 172 I N 1.417 121.404 120.570 -0.972 0.000 2.307 172 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 172 I C -0.225 175.583 176.117 -0.515 0.000 1.054 172 I CA -0.322 60.648 61.300 -0.550 0.000 1.218 172 I CB 0.674 38.387 38.000 -0.479 0.000 1.398 172 I HN 0.378 nan 8.210 nan 0.000 0.475 173 F N 2.649 122.607 119.950 0.013 0.000 2.727 173 F HA 0.137 4.664 4.527 -0.000 0.000 0.302 173 F C 1.289 177.140 175.800 0.085 0.000 1.097 173 F CA -0.102 57.926 58.000 0.047 0.000 1.330 173 F CB 0.355 39.395 39.000 0.066 0.000 1.084 173 F HN 0.333 nan 8.300 nan 0.000 0.578 174 S N -0.071 115.772 115.700 0.238 0.000 2.596 174 S HA 0.521 4.991 4.470 -0.000 0.000 0.318 174 S C 1.080 175.773 174.600 0.155 0.000 1.097 174 S CA -0.293 58.030 58.200 0.205 0.000 1.080 174 S CB 1.194 64.534 63.200 0.233 0.000 0.991 174 S HN 0.282 nan 8.310 nan 0.000 0.471 175 G N 3.180 112.062 108.800 0.138 0.000 2.421 175 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 175 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 175 G C 1.205 176.207 174.900 0.170 0.000 1.171 175 G CA 1.580 46.763 45.100 0.138 0.000 0.775 175 G HN 0.719 nan 8.290 nan 0.000 0.543 176 T N 1.489 116.144 114.554 0.169 0.000 2.720 176 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 176 T C 2.415 177.224 174.700 0.182 0.000 1.037 176 T CA 1.026 63.235 62.100 0.181 0.000 1.144 176 T CB -0.203 68.749 68.868 0.141 0.000 0.864 176 T HN 0.153 nan 8.240 nan 0.000 0.444 177 L N 0.734 122.060 121.223 0.170 0.000 2.027 177 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 177 L C 2.938 179.998 176.870 0.317 0.000 1.074 177 L CA 1.165 56.144 54.840 0.232 0.000 0.745 177 L CB -0.759 41.408 42.059 0.181 0.000 0.898 177 L HN 0.290 nan 8.230 nan 0.000 0.433 178 S N -0.594 115.237 115.700 0.219 0.000 2.365 178 S HA -0.293 4.177 4.470 -0.000 0.000 0.225 178 S C 2.092 176.772 174.600 0.135 0.000 1.039 178 S CA 1.598 59.893 58.200 0.158 0.000 1.033 178 S CB -0.433 62.811 63.200 0.073 0.000 0.887 178 S HN 0.456 nan 8.310 nan 0.000 0.447 179 Y N 2.058 122.355 120.300 -0.005 0.000 2.070 179 Y HA -0.137 4.413 4.550 0.000 0.000 0.280 179 Y C 1.971 177.815 175.900 -0.095 0.000 1.148 179 Y CA 1.914 59.929 58.100 -0.141 0.000 1.125 179 Y CB -0.762 37.469 38.460 -0.380 0.000 0.975 179 Y HN 0.315 nan 8.280 nan 0.000 0.492 180 I N -0.785 119.645 120.570 -0.235 0.000 2.087 180 I HA -0.397 3.773 4.170 -0.000 0.000 0.240 180 I C 2.208 178.167 176.117 -0.262 0.000 1.054 180 I CA 2.024 63.111 61.300 -0.355 0.000 1.311 180 I CB -0.724 37.099 38.000 -0.295 0.000 1.024 180 I HN 0.169 nan 8.210 nan 0.000 0.402 181 F N 1.097 121.053 119.950 0.009 0.000 2.113 181 F HA -0.188 4.338 4.527 -0.000 0.000 0.297 181 F C 2.437 178.274 175.800 0.063 0.000 1.103 181 F CA 1.396 59.490 58.000 0.157 0.000 1.248 181 F CB -0.836 38.286 39.000 0.204 0.000 0.999 181 F HN 0.096 nan 8.300 nan 0.000 0.475 182 N N 0.206 118.982 118.700 0.127 0.000 2.192 182 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 182 N C 1.739 177.204 175.510 -0.075 0.000 1.013 182 N CA 1.255 54.316 53.050 0.018 0.000 0.863 182 N CB -0.316 38.154 38.487 -0.030 0.000 0.990 182 N HN 0.337 nan 8.380 nan 0.000 0.430 183 E N -0.212 119.862 120.200 -0.209 0.000 2.060 183 E HA -0.025 4.324 4.350 -0.000 0.000 0.189 183 E C 1.716 178.264 176.600 -0.087 0.000 0.974 183 E CA 0.103 56.355 56.400 -0.246 0.000 0.808 183 E CB -0.504 28.872 29.700 -0.539 0.000 0.768 183 E HN 0.254 nan 8.360 nan 0.000 0.453 184 F N 2.693 122.515 119.950 -0.213 0.000 2.010 184 F HA -0.153 4.374 4.527 -0.000 0.000 0.296 184 F C 1.115 176.895 175.800 -0.033 0.000 1.146 184 F CA 1.437 59.357 58.000 -0.134 0.000 1.181 184 F CB -0.340 38.541 39.000 -0.198 0.000 0.965 184 F HN -0.176 nan 8.300 nan 0.000 0.480 185 S N 0.364 116.032 115.700 -0.054 0.000 2.438 185 S HA 0.580 5.050 4.470 -0.000 0.000 0.316 185 S C -0.254 174.342 174.600 -0.007 0.000 1.084 185 S CA -0.098 58.028 58.200 -0.124 0.000 1.107 185 S CB 0.989 64.226 63.200 0.062 0.000 0.981 185 S HN 0.561 nan 8.310 nan 0.000 0.466 186 T N -0.618 113.886 114.554 -0.083 0.000 2.883 186 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 186 T C 1.388 175.965 174.700 -0.205 0.000 1.041 186 T CA -0.165 61.873 62.100 -0.102 0.000 1.007 186 T CB 0.922 69.722 68.868 -0.113 0.000 1.220 186 T HN 0.646 nan 8.240 nan 0.000 0.552 187 S N -0.522 114.945 115.700 -0.388 0.000 2.355 187 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 187 S C 1.045 175.370 174.600 -0.458 0.000 1.031 187 S CA 0.349 58.012 58.200 -0.895 0.000 0.993 187 S CB -0.773 61.842 63.200 -0.974 0.000 0.859 187 S HN 0.868 nan 8.310 nan 0.000 0.453 188 Q N 2.276 121.921 119.800 -0.258 0.000 2.300 188 Q HA 0.449 4.789 4.340 -0.000 0.000 0.262 188 Q C -0.149 175.789 176.000 -0.103 0.000 1.109 188 Q CA -0.394 55.327 55.803 -0.137 0.000 0.905 188 Q CB 0.335 29.012 28.738 -0.102 0.000 1.280 188 Q HN 0.562 nan 8.270 nan 0.000 0.426 189 A N 5.229 128.011 122.820 -0.064 0.000 2.587 189 A HA -0.013 4.307 4.320 -0.000 0.000 0.235 189 A C -0.137 177.407 177.584 -0.065 0.000 1.044 189 A CA 0.422 52.428 52.037 -0.052 0.000 0.754 189 A CB -0.024 18.965 19.000 -0.019 0.000 0.968 189 A HN 0.966 nan 8.150 nan 0.000 0.509 190 N N 1.471 120.118 118.700 -0.088 0.000 2.416 190 N HA 0.266 5.006 4.740 -0.000 0.000 0.276 190 N C -1.475 173.983 175.510 -0.086 0.000 1.261 190 N CA -0.619 52.380 53.050 -0.084 0.000 0.790 190 N CB 1.615 40.041 38.487 -0.101 0.000 1.554 190 N HN 0.592 nan 8.380 nan 0.000 0.481 191 D N 0.212 120.580 120.400 -0.054 0.000 3.072 191 D HA 0.134 4.774 4.640 -0.000 0.000 0.250 191 D C -0.543 175.747 176.300 -0.016 0.000 1.304 191 D CA -0.247 53.733 54.000 -0.032 0.000 0.861 191 D CB -0.047 40.745 40.800 -0.014 0.000 1.062 191 D HN 0.157 nan 8.370 nan 0.000 0.481 192 V N 0.727 120.618 119.914 -0.037 0.000 2.439 192 V HA 0.195 4.315 4.120 -0.000 0.000 0.282 192 V C 0.590 176.779 176.094 0.159 0.000 1.039 192 V CA -0.812 61.505 62.300 0.027 0.000 0.913 192 V CB 1.701 33.528 31.823 0.006 0.000 0.983 192 V HN 0.085 nan 8.190 nan 0.000 0.460 193 K N 3.382 123.888 120.400 0.177 0.000 2.227 193 K HA 0.259 4.578 4.320 -0.000 0.000 0.280 193 K C 0.612 177.359 176.600 0.244 0.000 1.041 193 K CA -0.417 56.015 56.287 0.242 0.000 0.905 193 K CB 1.022 33.596 32.500 0.123 0.000 1.068 193 K HN 0.600 nan 8.250 nan 0.000 0.470 194 F N 3.273 123.274 119.950 0.085 0.000 2.045 194 F HA -0.392 4.135 4.527 0.000 0.000 0.297 194 F C 2.442 178.131 175.800 -0.184 0.000 1.114 194 F CA 2.619 60.417 58.000 -0.336 0.000 1.207 194 F CB -0.429 38.236 39.000 -0.557 0.000 0.964 194 F HN 0.694 nan 8.300 nan 0.000 0.486 195 S N -0.328 115.363 115.700 -0.016 0.000 2.380 195 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 195 S C 1.832 176.348 174.600 -0.139 0.000 1.043 195 S CA 1.693 59.832 58.200 -0.102 0.000 1.038 195 S CB -1.006 62.184 63.200 -0.016 0.000 0.872 195 S HN 0.543 nan 8.310 nan 0.000 0.456 196 D N 1.061 121.418 120.400 -0.072 0.000 2.178 196 D HA -0.004 4.636 4.640 -0.000 0.000 0.202 196 D C 2.136 178.389 176.300 -0.079 0.000 0.974 196 D CA 1.050 55.021 54.000 -0.050 0.000 0.841 196 D CB -0.309 40.489 40.800 -0.004 0.000 0.953 196 D HN 0.384 nan 8.370 nan 0.000 0.478 197 V N 0.786 120.610 119.914 -0.149 0.000 2.323 197 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 197 V C 2.696 178.661 176.094 -0.214 0.000 1.041 197 V CA 0.764 62.957 62.300 -0.178 0.000 1.025 197 V CB -0.242 31.426 31.823 -0.258 0.000 0.656 197 V HN 0.021 nan 8.190 nan 0.000 0.451 198 V N 1.589 121.259 119.914 -0.408 0.000 2.287 198 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 198 V C 2.548 178.577 176.094 -0.108 0.000 1.053 198 V CA 2.634 64.738 62.300 -0.326 0.000 1.027 198 V CB -0.951 30.615 31.823 -0.428 0.000 0.646 198 V HN 0.774 nan 8.190 nan 0.000 0.447 199 K N -0.007 120.337 120.400 -0.093 0.000 2.097 199 K HA -0.096 4.223 4.320 -0.000 0.000 0.205 199 K C 2.000 178.612 176.600 0.019 0.000 1.050 199 K CA 1.706 57.978 56.287 -0.025 0.000 0.938 199 K CB -0.661 31.818 32.500 -0.034 0.000 0.718 199 K HN 0.317 nan 8.250 nan 0.000 0.442 200 V N 2.162 122.095 119.914 0.032 0.000 2.307 200 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 200 V C 2.761 178.948 176.094 0.156 0.000 1.045 200 V CA 1.953 64.305 62.300 0.086 0.000 1.024 200 V CB -0.760 31.123 31.823 0.100 0.000 0.651 200 V HN 0.544 nan 8.190 nan 0.000 0.449 201 A N -0.060 122.886 122.820 0.210 0.000 1.948 201 A HA -0.308 4.011 4.320 -0.000 0.000 0.220 201 A C 2.341 180.050 177.584 0.208 0.000 1.177 201 A CA 2.402 54.619 52.037 0.299 0.000 0.636 201 A CB -0.503 18.682 19.000 0.307 0.000 0.815 201 A HN 0.574 nan 8.150 nan 0.000 0.449 202 K N -0.351 120.115 120.400 0.110 0.000 1.984 202 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 202 K C 2.151 178.772 176.600 0.035 0.000 1.046 202 K CA 1.845 58.171 56.287 0.066 0.000 0.934 202 K CB -0.216 32.314 32.500 0.050 0.000 0.717 202 K HN 0.207 nan 8.250 nan 0.000 0.438 203 K N 1.249 121.670 120.400 0.036 0.000 2.152 203 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 203 K C 1.760 178.351 176.600 -0.015 0.000 1.048 203 K CA 1.359 57.654 56.287 0.013 0.000 0.933 203 K CB -0.252 32.261 32.500 0.022 0.000 0.721 203 K HN 0.289 nan 8.250 nan 0.000 0.447 204 L N -0.908 120.313 121.223 -0.003 0.000 2.599 204 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 204 L C 1.059 177.732 176.870 -0.328 0.000 1.141 204 L CA 0.488 55.261 54.840 -0.112 0.000 0.877 204 L CB -0.215 41.857 42.059 0.021 0.000 1.009 204 L HN 0.592 nan 8.230 nan 0.000 0.447 205 G N -1.136 107.545 108.800 -0.197 0.000 2.159 205 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.256 205 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.256 205 G C 0.430 175.179 174.900 -0.252 0.000 0.977 205 G CA 0.330 45.300 45.100 -0.218 0.000 0.652 205 G HN 0.358 nan 8.290 nan 0.000 0.531 206 Y N 0.995 121.216 120.300 -0.131 0.000 2.457 206 Y HA 0.187 4.737 4.550 0.000 0.000 0.292 206 Y C 2.323 178.194 175.900 -0.048 0.000 1.125 206 Y CA 1.480 59.499 58.100 -0.135 0.000 1.254 206 Y CB 0.071 38.365 38.460 -0.277 0.000 1.012 206 Y HN 0.277 nan 8.280 nan 0.000 0.555 207 T N 0.249 114.868 114.554 0.108 0.000 2.884 207 T HA 0.210 4.560 4.350 -0.000 0.000 0.277 207 T C 0.044 174.768 174.700 0.041 0.000 0.976 207 T CA -0.866 61.281 62.100 0.078 0.000 0.956 207 T CB 0.968 69.882 68.868 0.075 0.000 1.113 207 T HN -0.128 nan 8.240 nan 0.000 0.554 208 E N 0.919 121.140 120.200 0.036 0.000 2.250 208 E HA 0.252 4.602 4.350 -0.000 0.000 0.265 208 E C -1.724 174.889 176.600 0.020 0.000 1.033 208 E CA -2.441 53.972 56.400 0.022 0.000 0.888 208 E CB 0.290 30.000 29.700 0.017 0.000 1.151 208 E HN 0.202 nan 8.360 nan 0.000 0.412 209 P HA -0.190 nan 4.420 nan 0.000 0.218 209 P C 0.080 177.395 177.300 0.026 0.000 1.154 209 P CA 1.613 64.723 63.100 0.017 0.000 0.872 209 P CB 0.280 31.987 31.700 0.012 0.000 0.790 210 D N -2.338 118.070 120.400 0.013 0.000 2.392 210 D HA 0.147 4.787 4.640 -0.000 0.000 0.228 210 D C -2.035 174.262 176.300 -0.004 0.000 1.074 210 D CA -2.366 51.637 54.000 0.005 0.000 0.838 210 D CB 1.187 41.965 40.800 -0.036 0.000 1.067 210 D HN -0.063 nan 8.370 nan 0.000 0.511 211 P HA 0.029 nan 4.420 nan 0.000 0.231 211 P C 0.981 178.268 177.300 -0.022 0.000 1.158 211 P CA 0.608 63.747 63.100 0.066 0.000 0.763 211 P CB 0.309 32.117 31.700 0.180 0.000 0.805 212 R N -0.837 119.536 120.500 -0.212 0.000 2.193 212 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 212 R C 1.215 177.413 176.300 -0.171 0.000 1.055 212 R CA 0.777 56.663 56.100 -0.357 0.000 0.995 212 R CB -0.440 29.477 30.300 -0.638 0.000 0.893 212 R HN 0.154 nan 8.270 nan 0.000 0.459 213 D N 0.581 120.917 120.400 -0.107 0.000 2.310 213 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 213 D C 0.893 177.180 176.300 -0.023 0.000 0.965 213 D CA 1.119 55.087 54.000 -0.053 0.000 0.879 213 D CB 0.074 40.857 40.800 -0.028 0.000 0.921 213 D HN 0.203 nan 8.370 nan 0.000 0.510 214 D N -0.860 119.527 120.400 -0.022 0.000 2.463 214 D HA 0.088 4.728 4.640 -0.000 0.000 0.237 214 D C 2.176 178.452 176.300 -0.041 0.000 1.013 214 D CA -0.024 53.974 54.000 -0.003 0.000 0.910 214 D CB 0.431 41.246 40.800 0.024 0.000 1.080 214 D HN 0.202 nan 8.370 nan 0.000 0.498 215 L N 1.792 122.991 121.223 -0.041 0.000 2.291 215 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 215 L C 1.474 178.303 176.870 -0.068 0.000 1.120 215 L CA 0.683 55.496 54.840 -0.045 0.000 0.799 215 L CB -0.560 41.540 42.059 0.068 0.000 0.925 215 L HN 0.030 nan 8.230 nan 0.000 0.446 216 N N 0.676 119.343 118.700 -0.054 0.000 2.571 216 N HA -0.078 4.662 4.740 -0.000 0.000 0.189 216 N C 1.393 176.930 175.510 0.044 0.000 1.154 216 N CA 0.820 53.859 53.050 -0.018 0.000 0.907 216 N CB -0.610 37.857 38.487 -0.034 0.000 0.977 216 N HN 0.230 nan 8.380 nan 0.000 0.449 217 G N -0.067 108.750 108.800 0.029 0.000 2.244 217 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.274 217 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.274 217 G C 0.646 175.683 174.900 0.230 0.000 1.002 217 G CA 0.787 46.016 45.100 0.215 0.000 0.740 217 G HN 0.444 nan 8.290 nan 0.000 0.516 218 L N -0.102 121.191 121.223 0.117 0.000 2.109 218 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 218 L C 2.641 179.574 176.870 0.105 0.000 1.086 218 L CA 1.968 56.859 54.840 0.086 0.000 0.760 218 L CB -0.137 41.944 42.059 0.037 0.000 0.910 218 L HN 0.395 nan 8.230 nan 0.000 0.437 219 D N -0.599 119.871 120.400 0.116 0.000 2.178 219 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 219 D C 2.014 178.409 176.300 0.157 0.000 0.974 219 D CA 1.105 55.178 54.000 0.122 0.000 0.841 219 D CB 0.373 41.243 40.800 0.117 0.000 0.953 219 D HN 0.178 nan 8.370 nan 0.000 0.478 220 V N 1.245 121.297 119.914 0.230 0.000 2.667 220 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 220 V C 2.721 178.924 176.094 0.182 0.000 1.065 220 V CA 1.432 63.898 62.300 0.276 0.000 1.083 220 V CB -0.531 31.586 31.823 0.490 0.000 0.692 220 V HN 0.257 nan 8.190 nan 0.000 0.468 221 A N 0.540 123.481 122.820 0.202 0.000 1.872 221 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 221 A C 2.378 180.077 177.584 0.193 0.000 1.187 221 A CA 1.441 53.623 52.037 0.241 0.000 0.614 221 A CB -0.389 18.695 19.000 0.140 0.000 0.826 221 A HN 0.509 nan 8.150 nan 0.000 0.442 222 R N -0.047 120.523 120.500 0.117 0.000 2.092 222 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 222 R C 2.036 178.375 176.300 0.064 0.000 1.119 222 R CA 1.482 57.641 56.100 0.099 0.000 0.970 222 R CB -0.264 30.092 30.300 0.093 0.000 0.864 222 R HN 0.461 nan 8.270 nan 0.000 0.440 223 K N 0.311 120.713 120.400 0.002 0.000 2.155 223 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 223 K C 2.020 178.422 176.600 -0.330 0.000 1.052 223 K CA 0.893 57.105 56.287 -0.126 0.000 0.948 223 K CB -0.004 32.408 32.500 -0.147 0.000 0.728 223 K HN 0.033 nan 8.250 nan 0.000 0.448 224 V N 0.864 120.598 119.914 -0.301 0.000 2.788 224 V HA -0.131 3.989 4.120 -0.000 0.000 0.251 224 V C 1.598 177.584 176.094 -0.179 0.000 1.068 224 V CA 1.674 63.766 62.300 -0.346 0.000 1.090 224 V CB -0.081 31.589 31.823 -0.254 0.000 0.710 224 V HN 0.274 nan 8.190 nan 0.000 0.467 225 T N 0.875 115.413 114.554 -0.026 0.000 2.867 225 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 225 T C 1.710 176.361 174.700 -0.081 0.000 1.057 225 T CA 2.030 64.132 62.100 0.004 0.000 1.136 225 T CB -0.195 68.743 68.868 0.117 0.000 0.874 225 T HN 0.467 nan 8.240 nan 0.000 0.466 226 I N 0.616 121.191 120.570 0.009 0.000 2.133 226 I HA -0.132 4.038 4.170 -0.000 0.000 0.238 226 I C 2.477 178.633 176.117 0.064 0.000 1.074 226 I CA 0.971 62.358 61.300 0.146 0.000 1.342 226 I CB -0.549 37.619 38.000 0.280 0.000 1.053 226 I HN 0.065 nan 8.210 nan 0.000 0.404 227 V N 1.340 121.245 119.914 -0.016 0.000 2.332 227 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 227 V C 2.631 178.685 176.094 -0.068 0.000 1.055 227 V CA 2.220 64.507 62.300 -0.021 0.000 1.038 227 V CB -1.579 30.200 31.823 -0.073 0.000 0.651 227 V HN 0.606 nan 8.190 nan 0.000 0.450 228 G N -0.112 108.602 108.800 -0.142 0.000 2.491 228 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 228 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 228 G C 1.744 176.524 174.900 -0.199 0.000 1.180 228 G CA 1.030 46.027 45.100 -0.173 0.000 0.774 228 G HN 0.449 nan 8.290 nan 0.000 0.562 229 R N -0.107 120.193 120.500 -0.334 0.000 2.081 229 R HA 0.072 4.412 4.340 -0.000 0.000 0.235 229 R C 2.610 178.786 176.300 -0.207 0.000 1.131 229 R CA 1.103 56.885 56.100 -0.529 0.000 0.960 229 R CB -0.401 29.032 30.300 -1.445 0.000 0.856 229 R HN 0.383 nan 8.270 nan 0.000 0.436 230 I N 0.511 121.085 120.570 0.007 0.000 2.454 230 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 230 I C 1.422 177.558 176.117 0.032 0.000 1.156 230 I CA 1.162 62.553 61.300 0.152 0.000 1.433 230 I CB -0.112 37.980 38.000 0.154 0.000 1.082 230 I HN 0.101 nan 8.210 nan 0.000 0.432 231 S N -0.118 115.572 115.700 -0.018 0.000 2.558 231 S HA 0.205 4.675 4.470 -0.000 0.000 0.217 231 S C 1.479 176.058 174.600 -0.035 0.000 0.975 231 S CA 0.723 58.906 58.200 -0.028 0.000 0.912 231 S CB 0.730 63.911 63.200 -0.032 0.000 0.776 231 S HN 0.690 nan 8.310 nan 0.000 0.526 232 G N 0.673 109.443 108.800 -0.050 0.000 2.192 232 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.193 232 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.193 232 G C -0.060 174.798 174.900 -0.070 0.000 0.999 232 G CA -0.334 44.739 45.100 -0.045 0.000 0.659 232 G HN 0.346 nan 8.290 nan 0.000 0.503 233 V N 1.322 121.172 119.914 -0.107 0.000 2.348 233 V HA 0.465 4.585 4.120 -0.000 0.000 0.270 233 V C 0.404 176.405 176.094 -0.155 0.000 1.037 233 V CA -0.488 61.742 62.300 -0.116 0.000 0.872 233 V CB 1.431 33.176 31.823 -0.130 0.000 1.002 233 V HN 0.268 nan 8.190 nan 0.000 0.464 234 E N 3.778 123.907 120.200 -0.120 0.000 1.999 234 E HA 0.143 4.493 4.350 -0.000 0.000 0.296 234 E C -0.147 176.388 176.600 -0.107 0.000 1.187 234 E CA 0.028 56.348 56.400 -0.133 0.000 1.229 234 E CB 0.094 29.749 29.700 -0.076 0.000 1.131 234 E HN 0.494 nan 8.360 nan 0.000 0.478 235 V N 2.902 122.736 119.914 -0.133 0.000 2.493 235 V HA -0.096 4.023 4.120 -0.000 0.000 0.292 235 V C 1.452 177.532 176.094 -0.024 0.000 1.016 235 V CA 0.408 62.682 62.300 -0.042 0.000 1.097 235 V CB 0.728 32.543 31.823 -0.014 0.000 0.947 235 V HN 0.601 nan 8.190 nan 0.000 0.479 236 E N 3.052 123.262 120.200 0.017 0.000 2.204 236 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 236 E C 0.687 177.292 176.600 0.007 0.000 0.990 236 E CA 1.154 57.557 56.400 0.005 0.000 0.821 236 E CB 0.135 29.840 29.700 0.008 0.000 0.750 236 E HN 0.864 nan 8.360 nan 0.000 0.477 237 S N -2.187 113.532 115.700 0.032 0.000 2.686 237 S HA 0.110 4.580 4.470 -0.000 0.000 0.273 237 S C -2.853 171.740 174.600 -0.010 0.000 1.060 237 S CA -1.165 57.039 58.200 0.007 0.000 0.845 237 S CB 1.107 64.286 63.200 -0.034 0.000 1.086 237 S HN -0.290 nan 8.310 nan 0.000 0.461 238 P HA 0.054 nan 4.420 nan 0.000 0.231 238 P C 0.715 177.707 177.300 -0.513 0.000 1.158 238 P CA 1.526 64.548 63.100 -0.130 0.000 0.763 238 P CB -0.240 31.442 31.700 -0.029 0.000 0.805 239 T N -4.817 109.499 114.554 -0.397 0.000 3.483 239 T HA 0.302 4.652 4.350 -0.000 0.000 0.258 239 T C 0.436 174.941 174.700 -0.326 0.000 1.013 239 T CA -0.268 61.591 62.100 -0.401 0.000 1.078 239 T CB -0.759 67.987 68.868 -0.204 0.000 1.111 239 T HN -0.005 nan 8.240 nan 0.000 0.538 240 S N 0.630 116.089 115.700 -0.402 0.000 2.952 240 S HA 0.609 5.079 4.470 -0.000 0.000 0.251 240 S C -0.191 174.435 174.600 0.042 0.000 1.021 240 S CA -0.855 57.281 58.200 -0.107 0.000 1.067 240 S CB -0.660 62.551 63.200 0.019 0.000 1.002 240 S HN 0.695 nan 8.310 nan 0.000 0.574 241 F N -2.374 117.567 119.950 -0.015 0.000 2.741 241 F HA 0.790 5.316 4.527 -0.000 0.000 0.311 241 F C -3.457 172.339 175.800 -0.007 0.000 1.149 241 F CA -2.441 55.550 58.000 -0.015 0.000 0.930 241 F CB -0.450 38.536 39.000 -0.023 0.000 1.312 241 F HN -0.248 nan 8.300 nan 0.000 0.450 242 P HA 0.243 nan 4.420 nan 0.000 0.260 242 P C -0.856 176.571 177.300 0.213 0.000 1.185 242 P CA 0.010 63.209 63.100 0.165 0.000 0.763 242 P CB 0.712 32.487 31.700 0.125 0.000 0.776 243 V N 4.517 124.491 119.914 0.101 0.000 2.383 243 V HA 0.144 4.264 4.120 -0.000 0.000 0.264 243 V C 0.254 176.427 176.094 0.131 0.000 1.001 243 V CA -0.595 61.779 62.300 0.123 0.000 0.828 243 V CB 0.826 32.669 31.823 0.034 0.000 1.069 243 V HN 0.521 nan 8.190 nan 0.000 0.451 244 Q N 2.324 122.216 119.800 0.152 0.000 2.286 244 Q HA 0.201 4.541 4.340 -0.000 0.000 0.290 244 Q C 0.248 176.411 176.000 0.272 0.000 1.049 244 Q CA 0.421 56.330 55.803 0.178 0.000 0.923 244 Q CB 0.823 29.661 28.738 0.167 0.000 1.183 244 Q HN 0.725 nan 8.270 nan 0.000 0.383 245 S N 3.337 119.135 115.700 0.163 0.000 2.578 245 S HA 0.290 4.760 4.470 -0.000 0.000 0.283 245 S C 0.328 174.983 174.600 0.092 0.000 1.195 245 S CA -0.762 57.509 58.200 0.119 0.000 1.050 245 S CB 0.862 64.092 63.200 0.049 0.000 1.012 245 S HN 0.715 nan 8.310 nan 0.000 0.511 246 L N 4.009 125.261 121.223 0.049 0.000 2.607 246 L HA 0.456 4.796 4.340 -0.000 0.000 0.228 246 L C 0.268 177.178 176.870 0.066 0.000 1.123 246 L CA 0.394 55.255 54.840 0.036 0.000 0.890 246 L CB -0.388 41.716 42.059 0.075 0.000 1.103 246 L HN 0.654 nan 8.230 nan 0.000 0.468 247 I N 1.688 122.294 120.570 0.059 0.000 2.471 247 I HA 0.087 4.257 4.170 -0.000 0.000 0.286 247 I C -1.492 174.622 176.117 -0.005 0.000 1.079 247 I CA -1.741 59.618 61.300 0.098 0.000 1.398 247 I CB 0.494 38.492 38.000 -0.003 0.000 1.403 247 I HN -0.103 nan 8.210 nan 0.000 0.530 248 P HA -0.169 nan 4.420 nan 0.000 0.116 248 P C -0.316 176.770 177.300 -0.357 0.000 0.836 248 P CA 0.705 63.515 63.100 -0.482 0.000 1.148 248 P CB -0.313 30.770 31.700 -1.029 0.000 1.585 249 K N -0.249 120.051 120.400 -0.167 0.000 2.147 249 K HA -0.229 4.091 4.320 -0.000 0.000 0.260 249 K C -1.666 174.895 176.600 -0.066 0.000 1.616 249 K CA 0.465 56.705 56.287 -0.079 0.000 0.716 249 K CB -2.527 29.944 32.500 -0.048 0.000 0.803 249 K HN 0.108 nan 8.250 nan 0.000 0.884 250 P HA -0.049 nan 4.420 nan 0.000 0.210 250 P C 0.544 177.830 177.300 -0.023 0.000 1.141 250 P CA 0.809 63.896 63.100 -0.020 0.000 0.757 250 P CB -0.037 31.662 31.700 -0.001 0.000 0.567 251 L N -1.494 119.732 121.223 0.005 0.000 3.742 251 L HA -0.289 4.051 4.340 -0.000 0.000 0.431 251 L C 1.111 178.004 176.870 0.039 0.000 1.220 251 L CA 0.603 55.463 54.840 0.033 0.000 0.863 251 L CB -1.195 40.886 42.059 0.036 0.000 1.751 251 L HN 0.311 nan 8.230 nan 0.000 0.922 252 E N -2.135 118.070 120.200 0.009 0.000 2.062 252 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 252 E C 1.605 178.194 176.600 -0.018 0.000 0.949 252 E CA 0.504 56.890 56.400 -0.022 0.000 0.889 252 E CB -0.516 29.154 29.700 -0.050 0.000 0.928 252 E HN 0.428 nan 8.360 nan 0.000 0.476 253 S N 1.105 116.795 115.700 -0.016 0.000 2.399 253 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 253 S C 2.185 176.791 174.600 0.009 0.000 1.022 253 S CA 1.199 59.393 58.200 -0.010 0.000 0.983 253 S CB -0.331 62.864 63.200 -0.009 0.000 0.803 253 S HN 0.199 nan 8.310 nan 0.000 0.480 254 V N 1.318 121.245 119.914 0.021 0.000 2.527 254 V HA -0.192 3.928 4.120 -0.000 0.000 0.255 254 V C 1.448 177.569 176.094 0.046 0.000 1.081 254 V CA 1.398 63.718 62.300 0.034 0.000 1.092 254 V CB -0.692 31.157 31.823 0.043 0.000 0.673 254 V HN 0.341 nan 8.190 nan 0.000 0.470 255 K N -0.698 119.737 120.400 0.058 0.000 2.096 255 K HA 0.734 5.054 4.320 -0.000 0.000 0.263 255 K C -0.153 176.484 176.600 0.060 0.000 1.013 255 K CA -0.237 56.095 56.287 0.076 0.000 1.218 255 K CB 0.976 33.555 32.500 0.131 0.000 1.961 255 K HN 0.206 nan 8.250 nan 0.000 0.851 256 S N -1.907 113.843 115.700 0.084 0.000 2.578 256 S HA 0.506 4.976 4.470 -0.000 0.000 0.272 256 S C 0.040 174.698 174.600 0.096 0.000 1.145 256 S CA 0.109 58.346 58.200 0.061 0.000 0.835 256 S CB 0.984 64.210 63.200 0.043 0.000 1.104 256 S HN 0.694 nan 8.310 nan 0.000 0.458 257 A N 2.733 125.592 122.820 0.065 0.000 2.663 257 A HA -0.313 4.007 4.320 -0.000 0.000 0.252 257 A C 1.753 179.424 177.584 0.145 0.000 1.571 257 A CA 2.619 54.708 52.037 0.087 0.000 1.056 257 A CB -1.928 17.102 19.000 0.051 0.000 0.500 257 A HN 1.014 nan 8.150 nan 0.000 0.435 258 D N -0.961 119.497 120.400 0.097 0.000 2.191 258 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 258 D C 1.912 178.266 176.300 0.089 0.000 1.003 258 D CA 1.882 55.933 54.000 0.084 0.000 0.867 258 D CB -0.284 40.547 40.800 0.052 0.000 0.926 258 D HN 0.723 nan 8.370 nan 0.000 0.450 259 E N -1.102 119.158 120.200 0.100 0.000 2.072 259 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 259 E C 2.139 178.809 176.600 0.117 0.000 0.985 259 E CA 0.521 56.976 56.400 0.091 0.000 0.801 259 E CB -0.381 29.371 29.700 0.086 0.000 0.750 259 E HN 0.270 nan 8.360 nan 0.000 0.452 260 F N 1.508 121.475 119.950 0.028 0.000 2.043 260 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 260 F C 1.751 177.577 175.800 0.042 0.000 1.121 260 F CA 1.788 59.807 58.000 0.031 0.000 1.199 260 F CB -0.620 38.390 39.000 0.015 0.000 0.968 260 F HN 0.020 nan 8.300 nan 0.000 0.478 261 L N 0.607 121.715 121.223 -0.192 0.000 1.944 261 L HA -0.301 4.039 4.340 -0.000 0.000 0.218 261 L C 2.794 179.536 176.870 -0.214 0.000 1.075 261 L CA 2.310 56.971 54.840 -0.298 0.000 0.767 261 L CB -1.298 40.736 42.059 -0.041 0.000 0.890 261 L HN 0.366 nan 8.230 nan 0.000 0.434 262 E N 0.482 120.631 120.200 -0.084 0.000 2.233 262 E HA -0.332 4.018 4.350 -0.000 0.000 0.199 262 E C 1.985 178.555 176.600 -0.050 0.000 1.004 262 E CA 1.841 58.211 56.400 -0.051 0.000 0.819 262 E CB -0.347 29.345 29.700 -0.014 0.000 0.738 262 E HN 0.486 nan 8.360 nan 0.000 0.478 263 K N 0.483 120.850 120.400 -0.055 0.000 2.379 263 K HA 0.010 4.330 4.320 -0.000 0.000 0.194 263 K C 2.046 178.663 176.600 0.028 0.000 1.031 263 K CA 0.107 56.394 56.287 0.000 0.000 1.037 263 K CB 0.099 32.634 32.500 0.058 0.000 0.824 263 K HN 0.131 nan 8.250 nan 0.000 0.516 264 L N 1.660 122.801 121.223 -0.136 0.000 2.079 264 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 264 L C 1.385 178.312 176.870 0.094 0.000 1.081 264 L CA 2.086 56.854 54.840 -0.120 0.000 0.752 264 L CB -0.759 41.017 42.059 -0.472 0.000 0.896 264 L HN 0.189 nan 8.230 nan 0.000 0.433 265 S N -1.598 114.106 115.700 0.006 0.000 3.054 265 S HA -0.021 4.449 4.470 -0.000 0.000 0.243 265 S C 0.671 175.258 174.600 -0.021 0.000 1.013 265 S CA 0.521 58.731 58.200 0.016 0.000 1.119 265 S CB -0.825 62.368 63.200 -0.012 0.000 0.838 265 S HN 0.542 nan 8.310 nan 0.000 0.505 266 D N -0.360 120.001 120.400 -0.065 0.000 2.479 266 D HA 0.197 4.837 4.640 -0.000 0.000 0.216 266 D C 0.378 176.353 176.300 -0.540 0.000 1.110 266 D CA 0.218 54.006 54.000 -0.354 0.000 0.841 266 D CB 0.106 40.566 40.800 -0.568 0.000 1.040 266 D HN 0.616 nan 8.370 nan 0.000 0.505 267 Y N 0.165 120.462 120.300 -0.006 0.000 2.430 267 Y HA 0.154 4.704 4.550 -0.000 0.000 0.248 267 Y C 1.401 177.297 175.900 -0.007 0.000 1.108 267 Y CA -0.340 57.756 58.100 -0.007 0.000 1.264 267 Y CB 0.341 38.793 38.460 -0.013 0.000 1.172 267 Y HN -0.252 nan 8.280 nan 0.000 0.520 268 D N 1.247 121.732 120.400 0.142 0.000 2.248 268 D HA -0.268 4.372 4.640 -0.000 0.000 0.191 268 D C 1.926 178.287 176.300 0.102 0.000 1.013 268 D CA 1.751 55.822 54.000 0.120 0.000 0.883 268 D CB -0.084 40.794 40.800 0.129 0.000 0.915 268 D HN 0.083 nan 8.370 nan 0.000 0.448 269 K N 0.681 121.123 120.400 0.070 0.000 2.127 269 K HA -0.188 4.131 4.320 -0.000 0.000 0.208 269 K C 1.251 177.892 176.600 0.069 0.000 1.047 269 K CA 1.643 57.966 56.287 0.060 0.000 0.927 269 K CB -0.354 32.163 32.500 0.028 0.000 0.716 269 K HN 0.140 nan 8.250 nan 0.000 0.450 270 D N -0.322 120.119 120.400 0.067 0.000 2.077 270 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 270 D C 1.827 178.165 176.300 0.065 0.000 0.989 270 D CA 1.454 55.490 54.000 0.060 0.000 0.831 270 D CB -0.153 40.682 40.800 0.058 0.000 0.979 270 D HN 0.114 nan 8.370 nan 0.000 0.449 271 L N 0.368 121.612 121.223 0.036 0.000 2.083 271 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 271 L C 2.333 179.369 176.870 0.278 0.000 1.083 271 L CA 1.110 55.989 54.840 0.066 0.000 0.752 271 L CB -0.483 41.438 42.059 -0.232 0.000 0.899 271 L HN 0.111 nan 8.230 nan 0.000 0.433 272 T N -1.541 113.173 114.554 0.267 0.000 2.833 272 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 272 T C 1.833 176.611 174.700 0.130 0.000 1.054 272 T CA 1.085 63.334 62.100 0.248 0.000 1.135 272 T CB -0.055 68.919 68.868 0.178 0.000 0.869 272 T HN 0.169 nan 8.240 nan 0.000 0.466 273 Q N 0.583 120.447 119.800 0.107 0.000 2.123 273 Q HA 0.090 4.429 4.340 -0.000 0.000 0.199 273 Q C 2.070 178.117 176.000 0.077 0.000 0.966 273 Q CA 0.875 56.721 55.803 0.072 0.000 0.845 273 Q CB -0.632 28.140 28.738 0.057 0.000 0.907 273 Q HN 0.426 nan 8.270 nan 0.000 0.439 274 L N 0.723 122.009 121.223 0.105 0.000 2.046 274 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 274 L C 2.093 179.039 176.870 0.127 0.000 1.077 274 L CA 1.896 56.804 54.840 0.112 0.000 0.747 274 L CB -0.509 41.632 42.059 0.136 0.000 0.896 274 L HN 0.134 nan 8.230 nan 0.000 0.432 275 K N -0.747 119.746 120.400 0.155 0.000 2.209 275 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 275 K C 1.864 178.485 176.600 0.034 0.000 1.048 275 K CA 0.960 57.300 56.287 0.087 0.000 0.940 275 K CB 0.136 32.580 32.500 -0.093 0.000 0.729 275 K HN 0.281 nan 8.250 nan 0.000 0.451 276 K N 0.939 121.360 120.400 0.035 0.000 1.995 276 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 276 K C 2.001 178.620 176.600 0.033 0.000 1.041 276 K CA 1.130 57.432 56.287 0.025 0.000 0.942 276 K CB -0.557 31.956 32.500 0.022 0.000 0.731 276 K HN 0.299 nan 8.250 nan 0.000 0.439 277 E N 0.907 121.127 120.200 0.034 0.000 2.048 277 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 277 E C 1.898 178.510 176.600 0.020 0.000 1.021 277 E CA 1.645 58.059 56.400 0.024 0.000 0.825 277 E CB -0.085 29.629 29.700 0.024 0.000 0.756 277 E HN 0.265 nan 8.360 nan 0.000 0.454 278 A N 1.069 123.909 122.820 0.033 0.000 1.948 278 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 278 A C 2.407 180.007 177.584 0.027 0.000 1.177 278 A CA 2.180 54.233 52.037 0.028 0.000 0.636 278 A CB -0.865 18.172 19.000 0.062 0.000 0.815 278 A HN 0.469 nan 8.150 nan 0.000 0.449 279 A N -0.999 121.858 122.820 0.062 0.000 1.940 279 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 279 A C 2.249 179.858 177.584 0.042 0.000 1.176 279 A CA 2.281 54.380 52.037 0.102 0.000 0.631 279 A CB -1.309 17.750 19.000 0.099 0.000 0.814 279 A HN 0.454 nan 8.150 nan 0.000 0.446 280 T N 0.353 114.915 114.554 0.014 0.000 2.803 280 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 280 T C 1.190 175.862 174.700 -0.047 0.000 1.052 280 T CA 1.623 63.718 62.100 -0.007 0.000 1.136 280 T CB -0.260 68.605 68.868 -0.005 0.000 0.864 280 T HN 0.704 nan 8.240 nan 0.000 0.467 281 E N 1.011 121.168 120.200 -0.072 0.000 2.359 281 E HA 0.122 4.472 4.350 -0.000 0.000 0.187 281 E C -0.024 176.437 176.600 -0.232 0.000 1.081 281 E CA -0.331 55.999 56.400 -0.116 0.000 0.929 281 E CB -0.123 29.520 29.700 -0.094 0.000 1.086 281 E HN 0.404 nan 8.360 nan 0.000 0.462 282 N N 0.878 119.376 118.700 -0.336 0.000 2.714 282 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 282 N C -0.813 173.945 175.510 -1.254 0.000 1.117 282 N CA 1.161 53.688 53.050 -0.870 0.000 0.719 282 N CB -1.047 37.090 38.487 -0.584 0.000 1.081 282 N HN 0.205 nan 8.380 nan 0.000 0.557 283 K N -0.771 119.330 120.400 -0.498 0.000 2.303 283 K HA 0.809 5.129 4.320 -0.000 0.000 0.233 283 K C -0.405 176.361 176.600 0.275 0.000 1.046 283 K CA -0.862 55.353 56.287 -0.119 0.000 0.895 283 K CB 2.369 34.826 32.500 -0.072 0.000 1.220 283 K HN -0.066 nan 8.250 nan 0.000 0.470 284 V N 0.854 120.944 119.914 0.294 0.000 3.167 284 V HA 0.501 4.621 4.120 -0.000 0.000 0.310 284 V C -1.661 174.602 176.094 0.281 0.000 1.207 284 V CA -1.025 61.464 62.300 0.314 0.000 1.059 284 V CB 2.035 34.057 31.823 0.332 0.000 1.079 284 V HN 0.486 nan 8.190 nan 0.000 0.446 285 L N 3.708 125.126 121.223 0.326 0.000 2.317 285 L HA 0.761 5.101 4.340 -0.000 0.000 0.281 285 L C -0.489 176.572 176.870 0.318 0.000 1.024 285 L CA -0.694 54.365 54.840 0.365 0.000 0.810 285 L CB 1.615 44.005 42.059 0.553 0.000 1.240 285 L HN 0.509 nan 8.230 nan 0.000 0.427 286 R N 2.400 122.943 120.500 0.070 0.000 2.626 286 R HA 0.343 4.683 4.340 -0.000 0.000 0.274 286 R C -1.532 174.553 176.300 -0.359 0.000 1.031 286 R CA -0.704 55.293 56.100 -0.173 0.000 0.898 286 R CB 2.352 32.683 30.300 0.052 0.000 1.222 286 R HN 0.344 nan 8.270 nan 0.000 0.455 287 F N 4.607 124.119 119.950 -0.731 0.000 2.404 287 F HA 0.464 4.991 4.527 -0.000 0.000 0.358 287 F C 0.359 176.083 175.800 -0.127 0.000 1.120 287 F CA -0.590 57.160 58.000 -0.417 0.000 1.144 287 F CB 0.365 39.159 39.000 -0.344 0.000 1.133 287 F HN 0.527 nan 8.300 nan 0.000 0.495 288 I N 2.162 122.476 120.570 -0.427 0.000 3.445 288 I HA 0.922 5.092 4.170 -0.000 0.000 0.303 288 I C -0.452 175.585 176.117 -0.133 0.000 1.129 288 I CA -1.258 59.944 61.300 -0.162 0.000 0.989 288 I CB 2.272 40.309 38.000 0.062 0.000 1.314 288 I HN 0.567 nan 8.210 nan 0.000 0.488 289 G N 2.079 110.971 108.800 0.153 0.000 3.418 289 G HA2 0.315 4.275 3.960 -0.000 0.000 0.325 289 G HA3 0.315 4.275 3.960 -0.000 0.000 0.325 289 G C -0.884 174.130 174.900 0.190 0.000 1.556 289 G CA -0.532 44.690 45.100 0.202 0.000 1.047 289 G HN 0.748 nan 8.290 nan 0.000 0.500 290 K N 0.964 121.399 120.400 0.058 0.000 2.258 290 K HA 0.536 4.856 4.320 -0.000 0.000 0.264 290 K C -0.676 175.904 176.600 -0.032 0.000 1.007 290 K CA -0.204 56.107 56.287 0.041 0.000 0.941 290 K CB 1.037 33.538 32.500 0.001 0.000 0.966 290 K HN 0.146 nan 8.250 nan 0.000 0.480 291 V N 3.882 123.785 119.914 -0.019 0.000 2.610 291 V HA 0.096 4.216 4.120 -0.000 0.000 0.288 291 V C -1.244 174.823 176.094 -0.045 0.000 1.055 291 V CA -0.952 61.305 62.300 -0.071 0.000 0.902 291 V CB 1.495 33.284 31.823 -0.056 0.000 1.030 291 V HN 0.864 nan 8.190 nan 0.000 0.448 292 D N 3.167 123.529 120.400 -0.063 0.000 2.303 292 D HA 0.377 5.017 4.640 -0.000 0.000 0.236 292 D C 0.946 177.217 176.300 -0.048 0.000 1.068 292 D CA -0.175 53.800 54.000 -0.042 0.000 0.830 292 D CB 2.552 43.329 40.800 -0.039 0.000 1.109 292 D HN 0.395 nan 8.370 nan 0.000 0.496 293 V N 3.200 123.094 119.914 -0.034 0.000 2.302 293 V HA 0.001 4.121 4.120 -0.000 0.000 0.243 293 V C 2.231 178.308 176.094 -0.029 0.000 1.036 293 V CA 1.458 63.737 62.300 -0.035 0.000 1.020 293 V CB -1.110 30.698 31.823 -0.025 0.000 0.657 293 V HN 0.545 nan 8.190 nan 0.000 0.453 294 A N 2.084 124.891 122.820 -0.021 0.000 1.859 294 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 294 A C 2.520 180.091 177.584 -0.021 0.000 1.209 294 A CA 3.709 55.736 52.037 -0.018 0.000 0.639 294 A CB -1.683 17.309 19.000 -0.013 0.000 0.835 294 A HN 0.900 nan 8.150 nan 0.000 0.450 295 T N -3.224 111.315 114.554 -0.024 0.000 3.113 295 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 295 T C 0.563 175.244 174.700 -0.031 0.000 1.143 295 T CA 0.843 62.928 62.100 -0.025 0.000 1.090 295 T CB -0.539 68.314 68.868 -0.025 0.000 0.922 295 T HN 0.520 nan 8.240 nan 0.000 0.521 296 K N 1.067 121.443 120.400 -0.041 0.000 3.419 296 K HA -0.116 4.204 4.320 -0.000 0.000 0.272 296 K C -0.907 175.654 176.600 -0.065 0.000 0.973 296 K CA 0.337 56.591 56.287 -0.054 0.000 0.749 296 K CB -1.959 30.515 32.500 -0.043 0.000 1.403 296 K HN 0.445 nan 8.250 nan 0.000 0.456 297 S N 0.991 116.644 115.700 -0.078 0.000 2.640 297 S HA 0.373 4.843 4.470 -0.000 0.000 0.320 297 S C -0.081 174.423 174.600 -0.160 0.000 1.097 297 S CA -0.810 57.336 58.200 -0.091 0.000 1.092 297 S CB 1.856 65.023 63.200 -0.056 0.000 0.988 297 S HN 0.173 nan 8.310 nan 0.000 0.470 298 V N 3.960 123.705 119.914 -0.282 0.000 2.394 298 V HA 0.714 4.834 4.120 -0.000 0.000 0.282 298 V C 0.304 176.092 176.094 -0.511 0.000 1.031 298 V CA -0.382 61.605 62.300 -0.522 0.000 0.881 298 V CB 1.264 32.504 31.823 -0.971 0.000 0.982 298 V HN 0.933 nan 8.190 nan 0.000 0.451 299 S N 4.196 119.724 115.700 -0.287 0.000 2.740 299 S HA 0.934 5.404 4.470 -0.000 0.000 0.300 299 S C -1.071 173.519 174.600 -0.016 0.000 1.147 299 S CA -0.784 57.384 58.200 -0.054 0.000 0.871 299 S CB 2.369 65.557 63.200 -0.020 0.000 1.173 299 S HN 0.455 nan 8.310 nan 0.000 0.510 300 V N 0.066 120.008 119.914 0.048 0.000 2.969 300 V HA 0.867 4.986 4.120 -0.000 0.000 0.304 300 V C 0.381 176.371 176.094 -0.174 0.000 1.192 300 V CA 0.480 62.738 62.300 -0.071 0.000 0.962 300 V CB 1.432 33.311 31.823 0.092 0.000 1.045 300 V HN 1.761 nan 8.190 nan 0.000 0.428 301 G N 3.277 111.758 108.800 -0.532 0.000 2.350 301 G HA2 0.238 4.198 3.960 -0.000 0.000 0.282 301 G HA3 0.238 4.198 3.960 -0.000 0.000 0.282 301 G C -1.338 173.341 174.900 -0.368 0.000 1.314 301 G CA -0.713 44.172 45.100 -0.358 0.000 0.915 301 G HN 0.649 nan 8.290 nan 0.000 0.499 302 I N 0.519 121.050 120.570 -0.064 0.000 2.823 302 I HA 0.603 4.772 4.170 -0.000 0.000 0.290 302 I C 0.341 176.431 176.117 -0.045 0.000 1.091 302 I CA -0.003 61.275 61.300 -0.036 0.000 1.365 302 I CB 1.616 39.669 38.000 0.088 0.000 1.427 302 I HN 0.692 nan 8.210 nan 0.000 0.583 303 E N 3.867 124.054 120.200 -0.021 0.000 2.390 303 E HA 0.375 4.725 4.350 -0.000 0.000 0.280 303 E C -1.657 174.871 176.600 -0.120 0.000 0.992 303 E CA -0.783 55.557 56.400 -0.100 0.000 0.790 303 E CB 1.539 31.166 29.700 -0.122 0.000 1.248 303 E HN 0.333 nan 8.360 nan 0.000 0.447 304 K N 1.884 122.114 120.400 -0.283 0.000 2.118 304 K HA 0.515 4.835 4.320 -0.000 0.000 0.267 304 K C -0.982 175.287 176.600 -0.551 0.000 0.991 304 K CA -0.617 55.540 56.287 -0.217 0.000 0.916 304 K CB 1.040 33.453 32.500 -0.145 0.000 1.041 304 K HN 0.420 nan 8.250 nan 0.000 0.455 305 Y N 0.391 120.658 120.300 -0.055 0.000 2.361 305 Y HA 0.061 4.611 4.550 0.000 0.000 0.328 305 Y C -0.157 175.739 175.900 -0.006 0.000 1.044 305 Y CA -1.022 57.000 58.100 -0.129 0.000 1.085 305 Y CB 1.608 39.963 38.460 -0.176 0.000 1.194 305 Y HN 0.614 nan 8.280 nan 0.000 0.438 306 D N 2.064 122.520 120.400 0.092 0.000 2.449 306 D HA -0.090 4.550 4.640 -0.000 0.000 0.236 306 D C 0.818 177.270 176.300 0.254 0.000 1.149 306 D CA 0.707 54.743 54.000 0.060 0.000 0.878 306 D CB 0.759 41.575 40.800 0.027 0.000 1.198 306 D HN 0.755 nan 8.370 nan 0.000 0.446 307 Y N 1.192 121.554 120.300 0.103 0.000 2.241 307 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 307 Y C 2.754 178.716 175.900 0.103 0.000 1.166 307 Y CA 0.468 58.627 58.100 0.097 0.000 1.203 307 Y CB 0.018 38.514 38.460 0.061 0.000 0.977 307 Y HN 0.336 nan 8.280 nan 0.000 0.529 308 S N -1.165 114.679 115.700 0.241 0.000 2.365 308 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 308 S C 0.684 175.374 174.600 0.150 0.000 1.039 308 S CA 0.754 59.046 58.200 0.152 0.000 1.033 308 S CB -0.695 62.563 63.200 0.098 0.000 0.887 308 S HN 0.447 nan 8.310 nan 0.000 0.447 309 H N 3.158 122.288 119.070 0.100 0.000 3.073 309 H HA -0.006 4.550 4.556 -0.000 0.000 0.340 309 H C -1.427 173.954 175.328 0.089 0.000 1.054 309 H CA -0.364 55.730 56.048 0.077 0.000 1.372 309 H CB 0.757 30.588 29.762 0.116 0.000 1.314 309 H HN 0.027 nan 8.280 nan 0.000 0.603 310 P HA -0.136 nan 4.420 nan 0.000 0.225 310 P C 1.033 178.505 177.300 0.286 0.000 1.156 310 P CA 0.895 64.032 63.100 0.061 0.000 0.787 310 P CB 0.218 31.899 31.700 -0.031 0.000 0.802 311 F N 1.177 121.235 119.950 0.181 0.000 2.408 311 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 311 F C 2.476 178.258 175.800 -0.030 0.000 1.090 311 F CA 0.321 58.293 58.000 -0.047 0.000 1.427 311 F CB -1.488 37.214 39.000 -0.496 0.000 1.070 311 F HN -0.018 nan 8.300 nan 0.000 0.549 312 A N -1.608 121.386 122.820 0.289 0.000 2.123 312 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 312 A C 1.848 179.503 177.584 0.117 0.000 1.152 312 A CA 1.013 53.177 52.037 0.212 0.000 0.728 312 A CB -0.417 18.754 19.000 0.286 0.000 0.814 312 A HN 0.148 nan 8.150 nan 0.000 0.464 313 S N 0.228 115.986 115.700 0.097 0.000 2.562 313 S HA 0.388 4.858 4.470 -0.000 0.000 0.246 313 S C 0.133 174.747 174.600 0.023 0.000 1.056 313 S CA -0.484 57.743 58.200 0.045 0.000 1.042 313 S CB -0.247 62.977 63.200 0.041 0.000 0.822 313 S HN 0.412 nan 8.310 nan 0.000 0.465 314 L N 1.822 123.054 121.223 0.015 0.000 2.467 314 L HA 0.228 4.568 4.340 -0.000 0.000 0.270 314 L C 0.658 177.527 176.870 -0.001 0.000 1.205 314 L CA 0.224 55.057 54.840 -0.010 0.000 0.828 314 L CB 0.349 42.382 42.059 -0.043 0.000 1.101 314 L HN 0.095 nan 8.230 nan 0.000 0.479 315 K N 0.619 121.019 120.400 0.001 0.000 2.123 315 K HA 0.439 4.759 4.320 -0.000 0.000 0.248 315 K C 0.708 177.331 176.600 0.037 0.000 0.969 315 K CA 0.039 56.337 56.287 0.018 0.000 0.882 315 K CB 1.492 34.002 32.500 0.017 0.000 1.080 315 K HN 0.759 nan 8.250 nan 0.000 0.441 316 G N 1.177 110.015 108.800 0.064 0.000 2.685 316 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.357 316 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.357 316 G C 0.419 175.396 174.900 0.128 0.000 1.272 316 G CA 1.181 46.349 45.100 0.112 0.000 0.972 316 G HN 0.694 nan 8.290 nan 0.000 0.550 317 S N 0.405 116.181 115.700 0.127 0.000 2.624 317 S HA 0.416 4.886 4.470 -0.000 0.000 0.246 317 S C -0.144 174.499 174.600 0.073 0.000 1.072 317 S CA 0.342 58.618 58.200 0.126 0.000 1.045 317 S CB 0.519 63.812 63.200 0.155 0.000 0.851 317 S HN 0.504 nan 8.310 nan 0.000 0.480 318 D N 3.140 123.561 120.400 0.035 0.000 2.419 318 D HA 0.212 4.852 4.640 -0.000 0.000 0.236 318 D C 0.015 176.281 176.300 -0.057 0.000 1.165 318 D CA 0.580 54.577 54.000 -0.006 0.000 0.882 318 D CB 0.301 41.087 40.800 -0.023 0.000 1.201 318 D HN 0.303 nan 8.370 nan 0.000 0.443 319 N N -0.644 118.009 118.700 -0.078 0.000 2.489 319 N HA 0.579 5.319 4.740 -0.000 0.000 0.284 319 N C -0.864 174.498 175.510 -0.246 0.000 1.158 319 N CA -0.608 52.349 53.050 -0.156 0.000 0.965 319 N CB 1.430 39.863 38.487 -0.090 0.000 1.195 319 N HN 0.151 nan 8.380 nan 0.000 0.506 320 V N -1.521 118.136 119.914 -0.427 0.000 3.012 320 V HA 0.684 4.804 4.120 -0.000 0.000 0.307 320 V C -0.795 174.967 176.094 -0.554 0.000 1.166 320 V CA -0.888 61.125 62.300 -0.479 0.000 0.974 320 V CB 1.854 33.228 31.823 -0.748 0.000 1.040 320 V HN 0.650 nan 8.190 nan 0.000 0.428 321 I N 1.769 122.182 120.570 -0.261 0.000 2.680 321 I HA 0.699 4.869 4.170 -0.000 0.000 0.291 321 I C -0.887 175.292 176.117 0.104 0.000 1.244 321 I CA -0.021 61.217 61.300 -0.102 0.000 1.042 321 I CB 2.268 40.256 38.000 -0.020 0.000 1.277 321 I HN 0.947 nan 8.210 nan 0.000 0.423 322 S N 7.405 123.242 115.700 0.227 0.000 2.472 322 S HA 0.741 5.211 4.470 -0.000 0.000 0.303 322 S C -0.850 173.831 174.600 0.135 0.000 1.099 322 S CA -0.551 57.760 58.200 0.185 0.000 1.077 322 S CB 1.000 64.314 63.200 0.191 0.000 1.031 322 S HN 0.459 nan 8.310 nan 0.000 0.487 323 I N 4.446 125.073 120.570 0.094 0.000 2.493 323 I HA 0.361 4.531 4.170 -0.000 0.000 0.279 323 I C -0.337 175.828 176.117 0.079 0.000 1.045 323 I CA -0.554 60.800 61.300 0.089 0.000 1.106 323 I CB 1.555 39.618 38.000 0.106 0.000 1.216 323 I HN 0.409 nan 8.210 nan 0.000 0.459 324 K N 4.439 124.889 120.400 0.083 0.000 2.172 324 K HA 0.637 4.957 4.320 -0.000 0.000 0.276 324 K C 0.102 176.758 176.600 0.095 0.000 1.013 324 K CA -0.354 55.990 56.287 0.094 0.000 0.913 324 K CB 1.905 34.446 32.500 0.068 0.000 1.055 324 K HN 0.697 nan 8.250 nan 0.000 0.461 325 T N -2.161 112.473 114.554 0.133 0.000 2.812 325 T HA 0.229 4.579 4.350 -0.000 0.000 0.294 325 T C 0.903 175.657 174.700 0.090 0.000 1.159 325 T CA -0.963 61.205 62.100 0.113 0.000 1.008 325 T CB 1.519 70.489 68.868 0.170 0.000 1.289 325 T HN 0.541 nan 8.240 nan 0.000 0.514 326 K N 0.041 120.474 120.400 0.054 0.000 2.063 326 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 326 K C 2.187 178.796 176.600 0.015 0.000 1.048 326 K CA 1.225 57.528 56.287 0.026 0.000 0.928 326 K CB -0.091 32.416 32.500 0.011 0.000 0.713 326 K HN 0.569 nan 8.250 nan 0.000 0.442 327 R N -0.880 119.630 120.500 0.017 0.000 2.057 327 R HA -0.044 4.296 4.340 -0.000 0.000 0.224 327 R C 0.622 176.849 176.300 -0.122 0.000 1.136 327 R CA 0.920 56.972 56.100 -0.079 0.000 0.968 327 R CB -0.073 30.144 30.300 -0.138 0.000 0.863 327 R HN 0.131 nan 8.270 nan 0.000 0.433 328 Y N 1.917 122.233 120.300 0.028 0.000 2.735 328 Y HA 0.010 4.560 4.550 -0.000 0.000 0.354 328 Y C 1.482 177.401 175.900 0.032 0.000 1.288 328 Y CA -0.211 57.915 58.100 0.044 0.000 1.836 328 Y CB -0.193 38.315 38.460 0.080 0.000 1.920 328 Y HN 0.201 nan 8.280 nan 0.000 0.438 329 T N -2.963 111.653 114.554 0.103 0.000 2.822 329 T HA -0.238 4.112 4.350 -0.000 0.000 0.270 329 T C 0.578 175.324 174.700 0.078 0.000 1.064 329 T CA 1.120 63.262 62.100 0.070 0.000 1.131 329 T CB -0.269 68.617 68.868 0.030 0.000 0.858 329 T HN 0.479 nan 8.240 nan 0.000 0.483 330 N N 2.371 121.132 118.700 0.101 0.000 2.469 330 N HA 0.366 5.106 4.740 -0.000 0.000 0.253 330 N C -2.994 172.592 175.510 0.126 0.000 0.970 330 N CA -2.086 51.016 53.050 0.086 0.000 0.940 330 N CB 1.330 39.857 38.487 0.067 0.000 1.128 330 N HN 0.113 nan 8.380 nan 0.000 0.503 331 P HA -0.160 nan 4.420 nan 0.000 0.262 331 P C -0.772 176.554 177.300 0.044 0.000 1.151 331 P CA 0.244 63.385 63.100 0.068 0.000 0.757 331 P CB 0.542 32.261 31.700 0.031 0.000 0.754 332 V N 5.521 125.432 119.914 -0.004 0.000 2.368 332 V HA 0.108 4.228 4.120 -0.000 0.000 0.266 332 V C 0.343 176.401 176.094 -0.059 0.000 1.045 332 V CA -0.232 62.015 62.300 -0.089 0.000 0.899 332 V CB 1.278 32.943 31.823 -0.263 0.000 1.006 332 V HN 0.220 nan 8.190 nan 0.000 0.470 333 V N 7.589 127.472 119.914 -0.052 0.000 2.394 333 V HA 0.507 4.627 4.120 -0.000 0.000 0.282 333 V C -0.079 175.972 176.094 -0.071 0.000 1.031 333 V CA -0.369 61.917 62.300 -0.023 0.000 0.881 333 V CB 1.600 33.427 31.823 0.007 0.000 0.982 333 V HN 0.651 nan 8.190 nan 0.000 0.451 334 I N 5.856 126.381 120.570 -0.075 0.000 2.439 334 I HA 0.501 4.671 4.170 -0.000 0.000 0.285 334 I C -0.287 175.775 176.117 -0.090 0.000 1.021 334 I CA -0.378 60.862 61.300 -0.101 0.000 1.091 334 I CB 1.688 39.612 38.000 -0.126 0.000 1.242 334 I HN 0.734 nan 8.210 nan 0.000 0.439 335 Q N 5.859 125.610 119.800 -0.082 0.000 2.372 335 Q HA 0.908 5.248 4.340 -0.000 0.000 0.273 335 Q C -0.880 175.081 176.000 -0.064 0.000 1.078 335 Q CA -0.826 54.922 55.803 -0.090 0.000 0.806 335 Q CB 3.440 32.126 28.738 -0.088 0.000 1.332 335 Q HN 0.801 nan 8.270 nan 0.000 0.435 336 G N 0.394 109.159 108.800 -0.057 0.000 2.313 336 G HA2 0.444 4.404 3.960 -0.000 0.000 0.296 336 G HA3 0.444 4.404 3.960 -0.000 0.000 0.296 336 G C -1.426 173.465 174.900 -0.015 0.000 1.356 336 G CA -0.514 44.568 45.100 -0.030 0.000 0.833 336 G HN 0.894 nan 8.290 nan 0.000 0.552 337 A N -0.514 122.308 122.820 0.004 0.000 2.563 337 A HA 0.478 4.798 4.320 -0.000 0.000 0.256 337 A C 1.416 179.015 177.584 0.024 0.000 1.056 337 A CA 1.417 53.467 52.037 0.022 0.000 0.775 337 A CB -0.112 18.905 19.000 0.027 0.000 0.973 337 A HN 2.202 nan 8.150 nan 0.000 0.516 338 G N 1.243 110.064 108.800 0.035 0.000 3.605 338 G HA2 0.571 4.531 3.960 -0.000 0.000 0.277 338 G HA3 0.571 4.531 3.960 -0.000 0.000 0.277 338 G C 0.199 175.140 174.900 0.067 0.000 1.093 338 G CA 0.826 45.956 45.100 0.049 0.000 0.821 338 G HN 1.610 nan 8.290 nan 0.000 0.532 339 A N -1.248 121.609 122.820 0.061 0.000 2.586 339 A HA 0.945 5.265 4.320 -0.000 0.000 0.290 339 A C -0.191 177.423 177.584 0.051 0.000 1.086 339 A CA -0.111 51.964 52.037 0.063 0.000 0.665 339 A CB 1.072 20.118 19.000 0.076 0.000 1.279 339 A HN 1.843 nan 8.150 nan 0.000 0.423 340 G N -1.332 107.495 108.800 0.044 0.000 2.801 340 G HA2 0.538 4.498 3.960 -0.000 0.000 0.648 340 G HA3 0.538 4.498 3.960 -0.000 0.000 0.648 340 G C 0.515 175.436 174.900 0.035 0.000 1.415 340 G CA 0.574 45.694 45.100 0.033 0.000 0.887 340 G HN 2.219 nan 8.290 nan 0.000 0.627 341 A N 1.790 124.629 122.820 0.031 0.000 1.859 341 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 341 A C 2.958 180.569 177.584 0.045 0.000 1.242 341 A CA 3.933 55.994 52.037 0.040 0.000 0.661 341 A CB -1.072 17.950 19.000 0.037 0.000 0.842 341 A HN 2.525 nan 8.150 nan 0.000 0.455 342 A N -1.468 121.373 122.820 0.036 0.000 1.972 342 A HA 0.082 4.402 4.320 -0.000 0.000 0.219 342 A C 2.208 179.809 177.584 0.029 0.000 1.169 342 A CA 1.821 53.876 52.037 0.031 0.000 0.635 342 A CB -0.762 18.250 19.000 0.020 0.000 0.810 342 A HN 0.472 nan 8.150 nan 0.000 0.446 343 V N -0.611 119.320 119.914 0.029 0.000 2.488 343 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 343 V C 2.682 178.797 176.094 0.036 0.000 1.046 343 V CA 2.261 64.577 62.300 0.027 0.000 1.053 343 V CB -0.928 30.909 31.823 0.024 0.000 0.679 343 V HN 0.592 nan 8.190 nan 0.000 0.458 344 T N 0.598 115.178 114.554 0.044 0.000 2.737 344 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 344 T C 2.097 176.836 174.700 0.065 0.000 1.038 344 T CA 1.589 63.720 62.100 0.052 0.000 1.144 344 T CB -0.394 68.506 68.868 0.053 0.000 0.866 344 T HN 0.538 nan 8.240 nan 0.000 0.434 345 A N 1.578 124.448 122.820 0.083 0.000 1.902 345 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 345 A C 2.669 180.335 177.584 0.136 0.000 1.181 345 A CA 1.847 53.971 52.037 0.145 0.000 0.623 345 A CB -1.180 17.912 19.000 0.153 0.000 0.818 345 A HN 0.499 nan 8.150 nan 0.000 0.443 346 A N -0.380 122.478 122.820 0.063 0.000 1.917 346 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 346 A C 2.437 180.045 177.584 0.040 0.000 1.182 346 A CA 2.129 54.183 52.037 0.028 0.000 0.633 346 A CB -1.488 17.517 19.000 0.008 0.000 0.819 346 A HN 0.805 nan 8.150 nan 0.000 0.448 347 G N -0.752 108.075 108.800 0.045 0.000 2.442 347 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.219 347 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.219 347 G C 1.479 176.409 174.900 0.050 0.000 1.141 347 G CA 1.328 46.451 45.100 0.038 0.000 0.763 347 G HN 0.365 nan 8.290 nan 0.000 0.554 348 V N 0.627 120.589 119.914 0.081 0.000 2.323 348 V HA -0.066 4.054 4.120 -0.000 0.000 0.244 348 V C 2.588 178.775 176.094 0.155 0.000 1.041 348 V CA 1.443 63.791 62.300 0.080 0.000 1.025 348 V CB -0.449 31.390 31.823 0.026 0.000 0.656 348 V HN 0.348 nan 8.190 nan 0.000 0.451 349 L N 1.558 122.928 121.223 0.245 0.000 2.201 349 L HA 0.062 4.401 4.340 -0.000 0.000 0.212 349 L C 2.223 179.088 176.870 -0.008 0.000 1.105 349 L CA 2.084 57.010 54.840 0.143 0.000 0.775 349 L CB -1.118 40.885 42.059 -0.093 0.000 0.913 349 L HN 0.251 nan 8.230 nan 0.000 0.440 350 G N -1.076 107.725 108.800 0.002 0.000 2.422 350 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 350 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 350 G C 1.294 176.162 174.900 -0.053 0.000 1.146 350 G CA 0.797 45.882 45.100 -0.025 0.000 0.769 350 G HN 0.397 nan 8.290 nan 0.000 0.547 351 D N 0.113 120.487 120.400 -0.044 0.000 2.149 351 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 351 D C 2.804 178.959 176.300 -0.243 0.000 0.972 351 D CA 0.468 54.384 54.000 -0.140 0.000 0.835 351 D CB -0.156 40.642 40.800 -0.003 0.000 0.966 351 D HN 0.190 nan 8.370 nan 0.000 0.476 352 V N 1.534 121.386 119.914 -0.102 0.000 2.255 352 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 352 V C 2.570 178.619 176.094 -0.076 0.000 1.051 352 V CA 1.206 63.460 62.300 -0.077 0.000 1.018 352 V CB -0.430 31.373 31.823 -0.032 0.000 0.641 352 V HN 0.185 nan 8.190 nan 0.000 0.445 353 I N -0.227 120.286 120.570 -0.095 0.000 2.194 353 I HA -0.305 3.864 4.170 -0.000 0.000 0.246 353 I C 2.555 178.649 176.117 -0.040 0.000 1.093 353 I CA 1.793 63.089 61.300 -0.007 0.000 1.355 353 I CB -0.574 37.407 38.000 -0.031 0.000 1.046 353 I HN 0.308 nan 8.210 nan 0.000 0.413 354 K N 0.747 121.053 120.400 -0.158 0.000 2.097 354 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 354 K C 2.058 178.479 176.600 -0.300 0.000 1.049 354 K CA 1.386 57.534 56.287 -0.231 0.000 0.933 354 K CB -0.168 32.133 32.500 -0.332 0.000 0.717 354 K HN 0.371 nan 8.250 nan 0.000 0.442 355 I N 0.872 121.223 120.570 -0.366 0.000 2.277 355 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 355 I C 2.596 178.706 176.117 -0.013 0.000 1.094 355 I CA 0.762 61.933 61.300 -0.215 0.000 1.393 355 I CB -0.442 37.472 38.000 -0.144 0.000 1.078 355 I HN 0.082 nan 8.210 nan 0.000 0.417 356 A N 0.473 123.324 122.820 0.051 0.000 1.883 356 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 356 A C 2.271 179.869 177.584 0.022 0.000 1.186 356 A CA 1.820 53.907 52.037 0.083 0.000 0.624 356 A CB -0.802 18.322 19.000 0.207 0.000 0.822 356 A HN 0.465 nan 8.150 nan 0.000 0.444 357 Q N -1.369 118.439 119.800 0.013 0.000 2.181 357 Q HA -0.199 4.141 4.340 -0.000 0.000 0.205 357 Q C 2.326 178.318 176.000 -0.013 0.000 0.980 357 Q CA 1.667 57.466 55.803 -0.007 0.000 0.862 357 Q CB -0.143 28.587 28.738 -0.012 0.000 0.905 357 Q HN 0.685 nan 8.270 nan 0.000 0.429 358 R N -0.101 120.382 120.500 -0.027 0.000 2.193 358 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 358 R C 0.550 176.903 176.300 0.087 0.000 1.055 358 R CA 0.034 56.116 56.100 -0.030 0.000 0.995 358 R CB 0.197 30.379 30.300 -0.196 0.000 0.893 358 R HN 0.104 nan 8.270 nan 0.000 0.459 359 L N 0.000 121.293 121.223 0.117 0.000 2.949 359 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 359 L CA 0.000 54.922 54.840 0.137 0.000 0.813 359 L CB 0.000 42.126 42.059 0.111 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502