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 2olu_1_A DATA FIRST_RESID 68 DATA SEQUENCE KLQDPIPAKI YDKNGELVKT LDNGQRHEHV NLKDVPKSXK DAVLATEDNR DATA SEQUENCE FYEHGALDYX XXXXXXXXXX XXGFGSEGAS TLTQQVVKDA FLXXXXSIGR DATA SEQUENCE KAQEAYLSYR LEQEYSKDDI FQVYLNKIYY SDGVTGIKAA AKYYFNKDLK DATA SEQUENCE DLNLAEEAYL AGLPQVPNNY NIYDHPKAAE DRKNTVLYLX HYHKRITDKQ DATA SEQUENCE WEDAKKIDLK ANLVNRTPEE RQNIDTNQDS EYNSYVNFVK SELXNNKAFK DATA SEQUENCE DENLGNVLQS GIKIYTNXDK DVQKTLQNDV DNGSFYKNKD QQVGATILDS DATA SEQUENCE KTGGLVAISG GRDFKDVVNR NQATDPHPTG SSLKPFLAYG PAIENXKWAT DATA SEQUENCE NHAIQDESSY QVDGSTFRNY DTKSHGTVSI YDALRQSFNI PALKAWQSVK DATA SEQUENCE QNAGNDAPKK FAAKLGLNYE GDIGPSEVLG GSASEFSPTQ LASAFAAIAN DATA SEQUENCE GGTYNNAHSI QKVVTRDGET IEYDHTSHKA XSDYTAYXLA EXLKGTFKPY DATA SEQUENCE GSAYGHGVSG VNXGAKTGTG TYGAETYSQY NLPDNAAKDV WINGFTPQYT DATA SEQUENCE XSVWXGFSKV KQYGENSFVG HSQQEYPQFL YENVXSKISS RDGEDFKRPS DATA SEQUENCE SVSGSIPSIN VSGSQDNNTT NRSTH 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 68 K HA 0.000 nan 4.320 nan 0.000 0.191 68 K C 0.000 176.598 176.600 -0.004 0.000 0.988 68 K CA 0.000 56.327 56.287 0.066 0.000 0.838 68 K CB 0.000 32.616 32.500 0.194 0.000 1.064 69 L N 0.922 122.072 121.223 -0.122 0.000 2.489 69 L HA 0.308 4.640 4.340 -0.013 0.000 0.285 69 L C -0.390 176.375 176.870 -0.175 0.000 1.259 69 L CA 0.176 54.897 54.840 -0.199 0.000 0.828 69 L CB 0.399 42.283 42.059 -0.291 0.000 1.094 69 L HN 0.699 nan 8.230 nan 0.000 0.524 70 Q N 0.735 120.464 119.800 -0.118 0.000 2.482 70 Q HA 0.293 4.625 4.340 -0.013 0.000 0.286 70 Q C -1.767 174.208 176.000 -0.042 0.000 1.007 70 Q CA -0.790 54.976 55.803 -0.062 0.000 0.801 70 Q CB 1.832 30.554 28.738 -0.027 0.000 1.455 70 Q HN 0.730 nan 8.270 nan 0.000 0.398 71 D N 2.240 122.631 120.400 -0.014 0.000 2.540 71 D HA 0.329 4.961 4.640 -0.013 0.000 0.251 71 D C -2.191 174.100 176.300 -0.014 0.000 1.159 71 D CA -1.591 52.418 54.000 0.015 0.000 0.974 71 D CB 0.571 41.406 40.800 0.059 0.000 0.996 71 D HN 0.230 nan 8.370 nan 0.000 0.512 72 P HA -0.056 nan 4.420 nan 0.000 0.248 72 P C -0.330 176.961 177.300 -0.015 0.000 1.127 72 P CA 0.675 63.765 63.100 -0.017 0.000 0.801 72 P CB 0.115 31.794 31.700 -0.034 0.000 0.732 73 I N 6.610 127.148 120.570 -0.054 0.000 2.530 73 I HA 0.401 4.563 4.170 -0.013 0.000 0.297 73 I C -2.201 173.906 176.117 -0.017 0.000 1.011 73 I CA -2.750 58.510 61.300 -0.067 0.000 1.107 73 I CB 2.631 40.546 38.000 -0.141 0.000 1.285 73 I HN 0.158 nan 8.210 nan 0.000 0.436 74 P HA 0.322 nan 4.420 nan 0.000 0.282 74 P C -1.208 176.084 177.300 -0.014 0.000 1.259 74 P CA -0.608 62.492 63.100 0.000 0.000 0.826 74 P CB 0.960 32.669 31.700 0.016 0.000 1.064 75 A N 2.078 124.886 122.820 -0.021 0.000 2.409 75 A HA 0.310 4.622 4.320 -0.013 0.000 0.262 75 A C 0.075 177.626 177.584 -0.056 0.000 1.113 75 A CA -0.050 51.971 52.037 -0.027 0.000 0.790 75 A CB -0.381 18.598 19.000 -0.035 0.000 1.046 75 A HN 0.423 nan 8.150 nan 0.000 0.496 76 K N 1.642 122.004 120.400 -0.064 0.000 2.164 76 K HA 0.637 4.949 4.320 -0.013 0.000 0.258 76 K C -1.169 175.291 176.600 -0.233 0.000 0.951 76 K CA -0.149 56.029 56.287 -0.182 0.000 0.844 76 K CB 1.710 34.094 32.500 -0.193 0.000 1.099 76 K HN 0.666 nan 8.250 nan 0.000 0.435 77 I N 3.421 123.763 120.570 -0.380 0.000 2.406 77 I HA 0.293 4.455 4.170 -0.013 0.000 0.290 77 I C -1.089 174.722 176.117 -0.510 0.000 0.999 77 I CA -0.795 60.314 61.300 -0.319 0.000 1.124 77 I CB 0.930 38.801 38.000 -0.215 0.000 1.289 77 I HN 0.483 nan 8.210 nan 0.000 0.441 78 Y N 3.618 123.701 120.300 -0.362 0.000 2.487 78 Y HA 0.347 4.889 4.550 -0.014 0.000 0.337 78 Y C 0.202 175.968 175.900 -0.223 0.000 1.076 78 Y CA -0.983 56.921 58.100 -0.326 0.000 1.115 78 Y CB 1.084 39.239 38.460 -0.508 0.000 1.235 78 Y HN 0.554 nan 8.280 nan 0.000 0.468 79 D N 0.382 120.758 120.400 -0.040 0.000 2.451 79 D HA 0.089 4.721 4.640 -0.013 0.000 0.259 79 D C 0.817 177.129 176.300 0.020 0.000 1.201 79 D CA -0.725 53.225 54.000 -0.083 0.000 1.028 79 D CB 0.604 41.319 40.800 -0.141 0.000 1.095 79 D HN 0.646 nan 8.370 nan 0.000 0.539 80 K N -0.533 119.863 120.400 -0.007 0.000 2.366 80 K HA -0.203 4.109 4.320 -0.013 0.000 0.202 80 K C 0.262 176.892 176.600 0.051 0.000 1.045 80 K CA 1.281 57.587 56.287 0.031 0.000 0.934 80 K CB -0.387 32.121 32.500 0.014 0.000 0.746 80 K HN 0.215 nan 8.250 nan 0.000 0.470 81 N N 0.250 118.981 118.700 0.052 0.000 2.203 81 N HA 0.078 4.810 4.740 -0.013 0.000 0.207 81 N C 0.281 175.848 175.510 0.096 0.000 1.130 81 N CA 0.715 53.800 53.050 0.058 0.000 0.861 81 N CB 1.256 39.766 38.487 0.038 0.000 1.005 81 N HN 0.484 nan 8.380 nan 0.000 0.507 82 G N 1.572 110.469 108.800 0.162 0.000 2.221 82 G HA2 -0.287 3.665 3.960 -0.013 0.000 0.265 82 G HA3 -0.287 3.665 3.960 -0.013 0.000 0.265 82 G C -0.154 174.908 174.900 0.269 0.000 1.041 82 G CA 0.226 45.475 45.100 0.247 0.000 0.807 82 G HN 0.451 nan 8.290 nan 0.000 0.502 83 E N -0.407 119.911 120.200 0.196 0.000 2.175 83 E HA 0.518 4.860 4.350 -0.013 0.000 0.278 83 E C 0.623 177.258 176.600 0.059 0.000 0.969 83 E CA -1.124 55.359 56.400 0.139 0.000 0.796 83 E CB 0.811 30.537 29.700 0.043 0.000 1.104 83 E HN 0.228 nan 8.360 nan 0.000 0.395 84 L N 4.610 125.809 121.223 -0.040 0.000 2.506 84 L HA -0.050 4.282 4.340 -0.013 0.000 0.281 84 L C 0.006 176.687 176.870 -0.314 0.000 1.228 84 L CA 0.853 55.431 54.840 -0.436 0.000 0.850 84 L CB 1.212 43.058 42.059 -0.355 0.000 1.110 84 L HN 0.619 nan 8.230 nan 0.000 0.496 85 V N 1.995 121.662 119.914 -0.412 0.000 3.415 85 V HA 0.272 4.384 4.120 -0.013 0.000 0.204 85 V C -0.320 175.587 176.094 -0.311 0.000 1.365 85 V CA 0.264 62.329 62.300 -0.392 0.000 1.310 85 V CB 0.369 31.824 31.823 -0.614 0.000 1.231 85 V HN 0.819 nan 8.190 nan 0.000 0.538 86 K N 1.383 121.589 120.400 -0.324 0.000 2.507 86 K HA 0.518 4.830 4.320 -0.013 0.000 0.251 86 K C -0.612 175.886 176.600 -0.170 0.000 0.943 86 K CA -0.041 56.149 56.287 -0.161 0.000 0.794 86 K CB 1.935 34.388 32.500 -0.078 0.000 1.188 86 K HN 0.351 nan 8.250 nan 0.000 0.428 87 T N 2.982 117.467 114.554 -0.115 0.000 2.799 87 T HA 0.257 4.599 4.350 -0.013 0.000 0.286 87 T C 0.447 175.122 174.700 -0.043 0.000 0.973 87 T CA -0.889 61.154 62.100 -0.094 0.000 1.035 87 T CB 0.511 69.329 68.868 -0.083 0.000 0.932 87 T HN 0.525 nan 8.240 nan 0.000 0.469 88 L N 4.576 125.778 121.223 -0.036 0.000 2.930 88 L HA 0.124 4.456 4.340 -0.013 0.000 0.250 88 L C 1.384 178.253 176.870 -0.003 0.000 1.320 88 L CA 0.555 55.387 54.840 -0.013 0.000 1.163 88 L CB -1.056 40.992 42.059 -0.017 0.000 1.542 88 L HN 0.848 nan 8.230 nan 0.000 0.428 89 D N -1.261 119.141 120.400 0.004 0.000 2.347 89 D HA -0.114 4.518 4.640 -0.013 0.000 0.215 89 D C 0.639 176.951 176.300 0.019 0.000 0.976 89 D CA -0.053 53.960 54.000 0.022 0.000 0.884 89 D CB 0.093 40.913 40.800 0.033 0.000 0.915 89 D HN 0.264 nan 8.370 nan 0.000 0.526 90 N N -0.823 117.883 118.700 0.010 0.000 5.925 90 N HA -0.156 4.576 4.740 -0.013 0.000 0.361 90 N C 0.900 176.414 175.510 0.007 0.000 0.922 90 N CA 1.619 54.672 53.050 0.005 0.000 1.177 90 N CB -1.090 37.397 38.487 0.000 0.000 0.806 90 N HN 0.261 nan 8.380 nan 0.000 0.456 91 G N -0.833 107.967 108.800 0.000 0.000 2.776 91 G HA2 -0.120 3.832 3.960 -0.013 0.000 0.209 91 G HA3 -0.120 3.832 3.960 -0.013 0.000 0.209 91 G C -0.079 174.822 174.900 0.001 0.000 1.145 91 G CA 0.347 45.446 45.100 -0.002 0.000 0.791 91 G HN 0.386 nan 8.290 nan 0.000 0.530 92 Q N 0.246 120.053 119.800 0.012 0.000 2.386 92 Q HA 0.107 4.439 4.340 -0.013 0.000 0.282 92 Q C 0.033 176.050 176.000 0.028 0.000 1.050 92 Q CA 0.388 56.202 55.803 0.019 0.000 0.918 92 Q CB 0.555 29.315 28.738 0.036 0.000 1.266 92 Q HN 0.252 nan 8.270 nan 0.000 0.423 93 R N 2.252 122.754 120.500 0.003 0.000 2.408 93 R HA 0.229 4.561 4.340 -0.013 0.000 0.308 93 R C -0.529 175.816 176.300 0.076 0.000 1.210 93 R CA -0.092 55.996 56.100 -0.020 0.000 1.115 93 R CB -0.047 30.160 30.300 -0.155 0.000 1.127 93 R HN 0.496 nan 8.270 nan 0.000 0.523 94 H N 0.036 119.094 119.070 -0.019 0.000 3.129 94 H HA 0.249 4.797 4.556 -0.013 0.000 0.342 94 H C -1.553 173.786 175.328 0.019 0.000 1.092 94 H CA -0.644 55.409 56.048 0.008 0.000 1.310 94 H CB 1.192 30.970 29.762 0.027 0.000 1.932 94 H HN 0.414 nan 8.280 nan 0.000 0.507 95 E N 3.582 123.478 120.200 -0.506 0.000 2.241 95 E HA 0.127 4.469 4.350 -0.013 0.000 0.263 95 E C -1.048 175.282 176.600 -0.450 0.000 0.882 95 E CA -0.938 55.225 56.400 -0.394 0.000 0.769 95 E CB 1.905 31.505 29.700 -0.166 0.000 1.185 95 E HN 0.554 nan 8.360 nan 0.000 0.415 96 H N 2.707 121.515 119.070 -0.436 0.000 2.764 96 H HA 0.243 4.791 4.556 -0.013 0.000 0.341 96 H C -1.176 174.090 175.328 -0.104 0.000 1.072 96 H CA 0.164 56.082 56.048 -0.216 0.000 1.444 96 H CB 1.241 30.953 29.762 -0.084 0.000 1.458 96 H HN 0.229 nan 8.280 nan 0.000 0.572 97 V N 6.377 125.911 119.914 -0.633 0.000 2.638 97 V HA 0.169 4.281 4.120 -0.013 0.000 0.306 97 V C -0.661 175.125 176.094 -0.514 0.000 1.052 97 V CA -0.984 61.061 62.300 -0.425 0.000 0.885 97 V CB 1.876 33.567 31.823 -0.220 0.000 0.999 97 V HN 0.843 nan 8.190 nan 0.000 0.424 98 N N 3.748 122.277 118.700 -0.285 0.000 2.482 98 N HA 0.150 4.882 4.740 -0.013 0.000 0.260 98 N C 0.759 176.199 175.510 -0.117 0.000 1.236 98 N CA -0.286 52.677 53.050 -0.145 0.000 0.938 98 N CB 1.378 39.842 38.487 -0.039 0.000 1.128 98 N HN 0.676 nan 8.380 nan 0.000 0.448 99 L N 3.120 124.296 121.223 -0.079 0.000 2.042 99 L HA -0.171 4.161 4.340 -0.013 0.000 0.210 99 L C 2.162 178.988 176.870 -0.072 0.000 1.076 99 L CA 1.805 56.587 54.840 -0.098 0.000 0.749 99 L CB -0.530 41.502 42.059 -0.044 0.000 0.893 99 L HN 0.680 nan 8.230 nan 0.000 0.432 100 K N -1.885 118.496 120.400 -0.032 0.000 2.360 100 K HA -0.145 4.167 4.320 -0.013 0.000 0.201 100 K C 0.818 177.400 176.600 -0.031 0.000 1.046 100 K CA 1.585 57.859 56.287 -0.020 0.000 0.945 100 K CB -0.348 32.150 32.500 -0.002 0.000 0.750 100 K HN 0.313 nan 8.250 nan 0.000 0.464 101 D N 1.193 121.565 120.400 -0.047 0.000 2.339 101 D HA 0.065 4.697 4.640 -0.013 0.000 0.217 101 D C -0.258 176.009 176.300 -0.054 0.000 1.050 101 D CA 0.139 54.112 54.000 -0.045 0.000 0.856 101 D CB 0.625 41.396 40.800 -0.048 0.000 0.922 101 D HN -0.016 nan 8.370 nan 0.000 0.518 102 V N 2.629 122.500 119.914 -0.071 0.000 2.439 102 V HA 0.228 4.340 4.120 -0.013 0.000 0.282 102 V C -2.092 173.975 176.094 -0.044 0.000 1.039 102 V CA -1.661 60.597 62.300 -0.070 0.000 0.913 102 V CB 1.608 33.362 31.823 -0.114 0.000 0.983 102 V HN -0.121 nan 8.190 nan 0.000 0.460 103 P HA 0.138 nan 4.420 nan 0.000 0.268 103 P C 0.725 178.028 177.300 0.005 0.000 1.205 103 P CA -0.281 62.815 63.100 -0.007 0.000 0.771 103 P CB 0.701 32.402 31.700 0.000 0.000 0.858 104 K N 2.714 123.122 120.400 0.014 0.000 2.052 104 K HA -0.172 4.140 4.320 -0.013 0.000 0.215 104 K C 0.868 177.497 176.600 0.048 0.000 1.053 104 K CA 1.920 58.226 56.287 0.033 0.000 0.934 104 K CB -0.544 31.973 32.500 0.029 0.000 0.717 104 K HN 0.671 nan 8.250 nan 0.000 0.450 108 D N 2.075 122.569 120.400 0.158 0.000 2.123 108 D HA -0.139 4.493 4.640 -0.013 0.000 0.196 108 D C 1.693 178.058 176.300 0.108 0.000 0.992 108 D CA 1.721 55.796 54.000 0.125 0.000 0.833 108 D CB -0.163 40.688 40.800 0.087 0.000 0.954 108 D HN 0.374 nan 8.370 nan 0.000 0.455 109 A N 0.388 123.272 122.820 0.106 0.000 1.873 109 A HA -0.200 4.112 4.320 -0.013 0.000 0.218 109 A C 2.493 180.135 177.584 0.096 0.000 1.193 109 A CA 1.835 53.931 52.037 0.098 0.000 0.629 109 A CB -0.970 18.088 19.000 0.097 0.000 0.826 109 A HN 0.159 nan 8.150 nan 0.000 0.447 110 V N 0.330 120.321 119.914 0.128 0.000 2.407 110 V HA -0.266 3.846 4.120 -0.013 0.000 0.248 110 V C 2.563 178.634 176.094 -0.040 0.000 1.055 110 V CA 1.929 64.288 62.300 0.100 0.000 1.049 110 V CB -0.873 31.085 31.823 0.225 0.000 0.662 110 V HN 0.541 nan 8.190 nan 0.000 0.455 111 L N 0.146 121.350 121.223 -0.033 0.000 2.005 111 L HA -0.127 4.205 4.340 -0.013 0.000 0.207 111 L C 2.878 179.708 176.870 -0.067 0.000 1.072 111 L CA 1.624 56.386 54.840 -0.129 0.000 0.744 111 L CB -1.131 40.893 42.059 -0.059 0.000 0.895 111 L HN 0.351 nan 8.230 nan 0.000 0.433 112 A N 0.028 122.864 122.820 0.025 0.000 1.940 112 A HA -0.279 4.033 4.320 -0.013 0.000 0.221 112 A C 2.354 180.023 177.584 0.142 0.000 1.190 112 A CA 2.830 54.953 52.037 0.143 0.000 0.647 112 A CB -1.092 18.003 19.000 0.159 0.000 0.821 112 A HN 0.463 nan 8.150 nan 0.000 0.457 113 T N -1.774 112.816 114.554 0.060 0.000 2.851 113 T HA -0.010 4.332 4.350 -0.013 0.000 0.262 113 T C 1.890 176.593 174.700 0.005 0.000 1.043 113 T CA 1.685 63.811 62.100 0.043 0.000 1.140 113 T CB -0.039 68.847 68.868 0.030 0.000 0.872 113 T HN 0.631 nan 8.240 nan 0.000 0.446 114 E N -0.208 119.952 120.200 -0.067 0.000 2.332 114 E HA 0.101 4.443 4.350 -0.013 0.000 0.202 114 E C -0.429 176.075 176.600 -0.161 0.000 0.877 114 E CA 0.124 56.453 56.400 -0.119 0.000 0.979 114 E CB 0.850 30.430 29.700 -0.200 0.000 0.969 114 E HN 0.120 nan 8.360 nan 0.000 0.495 115 D N -0.905 119.372 120.400 -0.205 0.000 2.300 115 D HA 0.061 4.693 4.640 -0.013 0.000 0.218 115 D C -0.585 175.609 176.300 -0.176 0.000 1.326 115 D CA -0.145 53.745 54.000 -0.184 0.000 0.942 115 D CB 0.216 40.887 40.800 -0.216 0.000 1.495 115 D HN -0.044 nan 8.370 nan 0.000 0.545 116 N N 2.033 120.612 118.700 -0.202 0.000 2.396 116 N HA 0.002 4.734 4.740 -0.013 0.000 0.180 116 N C 0.723 176.147 175.510 -0.143 0.000 1.028 116 N CA 0.985 53.875 53.050 -0.267 0.000 0.893 116 N CB 0.312 38.368 38.487 -0.718 0.000 0.967 116 N HN 0.261 nan 8.380 nan 0.000 0.440 117 R N -0.675 119.773 120.500 -0.086 0.000 2.609 117 R HA 0.102 4.434 4.340 -0.013 0.000 0.326 117 R C 0.713 177.024 176.300 0.018 0.000 1.090 117 R CA -0.348 55.744 56.100 -0.012 0.000 1.072 117 R CB -0.366 29.937 30.300 0.004 0.000 1.330 117 R HN 0.253 nan 8.270 nan 0.000 0.572 118 F N 0.881 120.705 119.950 -0.210 0.000 2.063 118 F HA -0.428 4.091 4.527 -0.013 0.000 0.297 118 F C 1.383 177.024 175.800 -0.266 0.000 1.099 118 F CA 1.918 59.716 58.000 -0.337 0.000 1.220 118 F CB -0.100 38.545 39.000 -0.592 0.000 0.972 118 F HN 0.088 nan 8.300 nan 0.000 0.487 119 Y N -0.057 120.100 120.300 -0.239 0.000 2.242 119 Y HA -0.179 4.363 4.550 -0.013 0.000 0.291 119 Y C 2.345 178.132 175.900 -0.188 0.000 1.137 119 Y CA 1.394 59.315 58.100 -0.299 0.000 1.181 119 Y CB -0.433 37.957 38.460 -0.116 0.000 0.989 119 Y HN 0.104 nan 8.280 nan 0.000 0.527 120 E N -0.733 119.487 120.200 0.032 0.000 2.047 120 E HA -0.163 4.179 4.350 -0.013 0.000 0.191 120 E C 0.602 177.203 176.600 0.001 0.000 0.987 120 E CA 0.797 57.206 56.400 0.016 0.000 0.799 120 E CB -0.357 29.358 29.700 0.024 0.000 0.752 120 E HN 0.438 nan 8.360 nan 0.000 0.449 121 H N -0.463 118.548 119.070 -0.099 0.000 3.001 121 H HA 0.243 4.791 4.556 -0.013 0.000 0.334 121 H C 0.098 175.376 175.328 -0.084 0.000 1.034 121 H CA 0.575 56.576 56.048 -0.077 0.000 1.420 121 H CB 0.468 30.190 29.762 -0.066 0.000 1.405 121 H HN 0.117 nan 8.280 nan 0.000 0.593 122 G N 2.099 110.601 108.800 -0.496 0.000 2.605 122 G HA2 0.470 4.422 3.960 -0.013 0.000 0.296 122 G HA3 0.470 4.422 3.960 -0.013 0.000 0.296 122 G C 0.579 175.120 174.900 -0.599 0.000 1.304 122 G CA -0.459 44.399 45.100 -0.404 0.000 0.941 122 G HN 0.912 nan 8.290 nan 0.000 0.475 123 A N 0.243 122.928 122.820 -0.224 0.000 1.940 123 A HA -0.105 4.207 4.320 -0.013 0.000 0.221 123 A C 1.809 179.306 177.584 -0.145 0.000 1.190 123 A CA 1.356 53.363 52.037 -0.051 0.000 0.647 123 A CB -0.351 18.756 19.000 0.178 0.000 0.821 123 A HN 0.477 nan 8.150 nan 0.000 0.457 124 L N 0.296 121.382 121.223 -0.229 0.000 2.688 124 L HA 0.052 4.384 4.340 -0.013 0.000 0.234 124 L C 0.400 177.076 176.870 -0.322 0.000 1.192 124 L CA 0.648 55.275 54.840 -0.356 0.000 0.984 124 L CB -0.733 41.153 42.059 -0.288 0.000 1.232 124 L HN 0.339 nan 8.230 nan 0.000 0.465 125 D N -0.497 119.769 120.400 -0.224 0.000 2.348 125 D HA -0.126 4.506 4.640 -0.013 0.000 0.216 125 D C 0.977 177.272 176.300 -0.009 0.000 0.970 125 D CA 0.555 54.487 54.000 -0.113 0.000 0.889 125 D CB -0.023 40.725 40.800 -0.086 0.000 0.912 125 D HN 0.401 nan 8.370 nan 0.000 0.524 141 F N 1.624 121.556 119.950 -0.031 0.000 2.541 141 F HA 0.445 4.964 4.527 -0.013 0.000 0.378 141 F C 1.340 177.129 175.800 -0.019 0.000 1.068 141 F CA 1.847 59.822 58.000 -0.043 0.000 1.199 141 F CB 0.667 39.645 39.000 -0.036 0.000 1.091 141 F HN 1.673 nan 8.300 nan 0.000 0.555 142 G N 2.740 111.142 108.800 -0.664 0.000 2.313 142 G HA2 -0.349 3.603 3.960 -0.013 0.000 0.215 142 G HA3 -0.349 3.603 3.960 -0.013 0.000 0.215 142 G C 1.298 176.088 174.900 -0.183 0.000 1.023 142 G CA 0.165 44.980 45.100 -0.475 0.000 0.626 142 G HN 0.807 nan 8.290 nan 0.000 0.503 143 S N 0.893 116.530 115.700 -0.105 0.000 2.570 143 S HA -0.365 4.097 4.470 -0.013 0.000 0.328 143 S C 1.549 176.145 174.600 -0.007 0.000 1.282 143 S CA 2.688 60.862 58.200 -0.044 0.000 1.204 143 S CB -0.436 62.732 63.200 -0.054 0.000 1.271 143 S HN 0.822 nan 8.310 nan 0.000 0.449 144 E N -0.075 120.115 120.200 -0.016 0.000 2.437 144 E HA 0.260 4.602 4.350 -0.013 0.000 0.189 144 E C 1.599 178.379 176.600 0.300 0.000 1.054 144 E CA 0.293 56.770 56.400 0.129 0.000 0.874 144 E CB 0.206 29.974 29.700 0.114 0.000 1.011 144 E HN 0.573 nan 8.360 nan 0.000 0.474 145 G N 0.271 109.210 108.800 0.232 0.000 2.781 145 G HA2 0.342 4.294 3.960 -0.013 0.000 0.208 145 G HA3 0.342 4.294 3.960 -0.013 0.000 0.208 145 G C 0.500 175.619 174.900 0.366 0.000 1.099 145 G CA 0.318 45.591 45.100 0.289 0.000 0.776 145 G HN 0.268 nan 8.290 nan 0.000 0.532 146 A N 0.115 123.096 122.820 0.268 0.000 2.282 146 A HA 0.764 5.076 4.320 -0.013 0.000 0.324 146 A C 0.277 177.861 177.584 -0.000 0.000 1.119 146 A CA -0.023 52.140 52.037 0.210 0.000 0.880 146 A CB 1.088 20.166 19.000 0.130 0.000 1.294 146 A HN 0.554 nan 8.150 nan 0.000 0.493 147 S N -1.092 114.502 115.700 -0.178 0.000 2.585 147 S HA 0.304 4.766 4.470 -0.013 0.000 0.277 147 S C 1.074 175.580 174.600 -0.157 0.000 1.241 147 S CA 0.279 58.255 58.200 -0.375 0.000 1.041 147 S CB 0.608 63.659 63.200 -0.249 0.000 0.987 147 S HN 0.660 nan 8.310 nan 0.000 0.512 148 T N 4.356 118.812 114.554 -0.164 0.000 2.778 148 T HA -0.142 4.200 4.350 -0.013 0.000 0.269 148 T C 1.647 176.265 174.700 -0.136 0.000 1.050 148 T CA 1.666 63.700 62.100 -0.109 0.000 1.137 148 T CB -0.472 68.336 68.868 -0.101 0.000 0.860 148 T HN 0.604 nan 8.240 nan 0.000 0.468 149 L N 0.641 121.713 121.223 -0.252 0.000 2.005 149 L HA -0.132 4.200 4.340 -0.013 0.000 0.207 149 L C 2.681 179.428 176.870 -0.204 0.000 1.072 149 L CA 1.453 56.037 54.840 -0.426 0.000 0.744 149 L CB -0.743 40.756 42.059 -0.933 0.000 0.895 149 L HN 0.235 nan 8.230 nan 0.000 0.433 150 T N -0.700 113.808 114.554 -0.078 0.000 2.699 150 T HA -0.285 4.057 4.350 -0.013 0.000 0.268 150 T C 1.772 176.495 174.700 0.038 0.000 1.036 150 T CA 1.727 63.846 62.100 0.032 0.000 1.147 150 T CB -0.316 68.600 68.868 0.081 0.000 0.862 150 T HN 0.454 nan 8.240 nan 0.000 0.446 151 Q N 0.322 120.137 119.800 0.024 0.000 2.226 151 Q HA -0.103 4.229 4.340 -0.013 0.000 0.204 151 Q C 2.652 178.690 176.000 0.063 0.000 0.975 151 Q CA 0.868 56.700 55.803 0.050 0.000 0.866 151 Q CB -0.098 28.662 28.738 0.036 0.000 0.915 151 Q HN 0.573 nan 8.270 nan 0.000 0.440 152 Q N -0.112 119.727 119.800 0.064 0.000 2.083 152 Q HA -0.086 4.246 4.340 -0.013 0.000 0.198 152 Q C 2.292 178.356 176.000 0.106 0.000 0.969 152 Q CA 0.956 56.822 55.803 0.104 0.000 0.838 152 Q CB -0.248 28.601 28.738 0.185 0.000 0.900 152 Q HN 0.249 nan 8.270 nan 0.000 0.436 153 V N 0.866 120.856 119.914 0.127 0.000 2.568 153 V HA -0.196 3.916 4.120 -0.013 0.000 0.253 153 V C 2.311 178.422 176.094 0.027 0.000 1.072 153 V CA 1.317 63.667 62.300 0.083 0.000 1.084 153 V CB -0.353 31.528 31.823 0.097 0.000 0.676 153 V HN 0.101 nan 8.190 nan 0.000 0.469 154 V N -0.828 119.110 119.914 0.040 0.000 2.500 154 V HA -0.108 4.004 4.120 -0.013 0.000 0.243 154 V C 2.323 178.456 176.094 0.064 0.000 1.039 154 V CA 1.514 63.828 62.300 0.023 0.000 1.053 154 V CB -0.479 31.386 31.823 0.070 0.000 0.695 154 V HN 0.482 nan 8.190 nan 0.000 0.463 155 K N 0.566 121.030 120.400 0.106 0.000 2.015 155 K HA -0.339 3.973 4.320 -0.013 0.000 0.216 155 K C 2.076 178.737 176.600 0.102 0.000 1.052 155 K CA 2.437 58.804 56.287 0.134 0.000 0.937 155 K CB -0.650 31.907 32.500 0.095 0.000 0.719 155 K HN 0.474 nan 8.250 nan 0.000 0.446 156 D N 0.180 120.606 120.400 0.044 0.000 2.154 156 D HA -0.214 4.418 4.640 -0.013 0.000 0.190 156 D C 1.441 177.732 176.300 -0.016 0.000 1.003 156 D CA 1.953 55.956 54.000 0.004 0.000 0.849 156 D CB -0.165 40.622 40.800 -0.021 0.000 0.942 156 D HN 0.380 nan 8.370 nan 0.000 0.446 157 A N -1.371 121.410 122.820 -0.065 0.000 2.248 157 A HA -0.060 4.252 4.320 -0.013 0.000 0.210 157 A C 1.317 178.771 177.584 -0.216 0.000 1.174 157 A CA 0.497 52.436 52.037 -0.163 0.000 0.750 157 A CB -0.496 18.355 19.000 -0.248 0.000 0.780 157 A HN 0.275 nan 8.150 nan 0.000 0.478 158 F N -1.521 118.431 119.950 0.004 0.000 2.767 158 F HA 0.397 4.916 4.527 -0.013 0.000 0.323 158 F C 0.771 176.568 175.800 -0.005 0.000 1.091 158 F CA -0.941 57.063 58.000 0.007 0.000 1.192 158 F CB -0.014 38.999 39.000 0.021 0.000 1.056 158 F HN -0.002 nan 8.300 nan 0.000 0.571 165 I N 0.343 120.878 120.570 -0.058 0.000 4.908 165 I HA -0.338 3.824 4.170 -0.013 0.000 0.038 165 I C 1.268 177.342 176.117 -0.072 0.000 0.635 165 I CA 1.796 63.059 61.300 -0.062 0.000 0.204 165 I CB -1.030 36.933 38.000 -0.060 0.000 0.319 165 I HN 0.765 nan 8.210 nan 0.000 0.151 166 G N 0.419 109.170 108.800 -0.082 0.000 4.649 166 G HA2 0.457 4.409 3.960 -0.013 0.000 0.312 166 G HA3 0.457 4.409 3.960 -0.013 0.000 0.312 166 G C 0.409 175.258 174.900 -0.085 0.000 1.403 166 G CA -0.257 44.798 45.100 -0.076 0.000 1.248 166 G HN 0.469 nan 8.290 nan 0.000 0.581 167 R N 0.068 120.501 120.500 -0.113 0.000 2.323 167 R HA 0.150 4.482 4.340 -0.013 0.000 0.198 167 R C 1.903 178.138 176.300 -0.109 0.000 0.988 167 R CA 0.526 56.513 56.100 -0.190 0.000 1.041 167 R CB 0.155 30.305 30.300 -0.251 0.000 0.926 167 R HN 0.141 nan 8.270 nan 0.000 0.476 168 K N -1.235 119.150 120.400 -0.025 0.000 2.287 168 K HA 0.190 4.502 4.320 -0.013 0.000 0.199 168 K C 1.737 178.399 176.600 0.104 0.000 1.061 168 K CA 0.804 57.117 56.287 0.043 0.000 0.976 168 K CB 0.269 32.796 32.500 0.045 0.000 0.898 168 K HN 0.114 nan 8.250 nan 0.000 0.492 169 A N 1.806 124.688 122.820 0.102 0.000 1.908 169 A HA -0.232 4.080 4.320 -0.013 0.000 0.218 169 A C 2.189 179.898 177.584 0.209 0.000 1.181 169 A CA 1.566 53.718 52.037 0.192 0.000 0.627 169 A CB -0.502 18.543 19.000 0.076 0.000 0.818 169 A HN 0.332 nan 8.150 nan 0.000 0.445 170 Q N -0.650 119.225 119.800 0.124 0.000 2.061 170 Q HA -0.240 4.092 4.340 -0.013 0.000 0.204 170 Q C 2.038 178.208 176.000 0.283 0.000 0.984 170 Q CA 1.923 57.832 55.803 0.177 0.000 0.846 170 Q CB -0.160 28.596 28.738 0.030 0.000 0.902 170 Q HN 0.798 nan 8.270 nan 0.000 0.421 171 E N -0.357 119.984 120.200 0.236 0.000 2.118 171 E HA -0.215 4.127 4.350 -0.013 0.000 0.195 171 E C 1.831 178.574 176.600 0.239 0.000 0.992 171 E CA 0.904 57.475 56.400 0.284 0.000 0.804 171 E CB -0.101 29.736 29.700 0.229 0.000 0.741 171 E HN 0.401 nan 8.360 nan 0.000 0.458 172 A N 0.598 123.556 122.820 0.229 0.000 1.898 172 A HA -0.201 4.111 4.320 -0.013 0.000 0.216 172 A C 2.004 179.742 177.584 0.256 0.000 1.181 172 A CA 1.290 53.448 52.037 0.202 0.000 0.620 172 A CB -0.707 18.399 19.000 0.177 0.000 0.819 172 A HN 0.425 nan 8.150 nan 0.000 0.442 173 Y N -0.506 119.910 120.300 0.193 0.000 2.220 173 Y HA -0.047 4.495 4.550 -0.013 0.000 0.291 173 Y C 1.982 178.030 175.900 0.246 0.000 1.129 173 Y CA 1.521 59.753 58.100 0.219 0.000 1.161 173 Y CB -0.177 38.407 38.460 0.206 0.000 0.997 173 Y HN 0.210 nan 8.280 nan 0.000 0.522 174 L N -0.274 121.089 121.223 0.233 0.000 2.187 174 L HA -0.250 4.082 4.340 -0.013 0.000 0.213 174 L C 2.351 179.249 176.870 0.048 0.000 1.100 174 L CA 1.962 56.868 54.840 0.109 0.000 0.765 174 L CB -0.444 41.745 42.059 0.217 0.000 0.904 174 L HN 0.196 nan 8.230 nan 0.000 0.437 175 S N -1.991 113.770 115.700 0.102 0.000 2.377 175 S HA -0.188 4.274 4.470 -0.013 0.000 0.223 175 S C 1.753 176.400 174.600 0.078 0.000 1.030 175 S CA 0.930 59.183 58.200 0.089 0.000 0.970 175 S CB -0.526 62.740 63.200 0.110 0.000 0.830 175 S HN 0.566 nan 8.310 nan 0.000 0.473 176 Y N 3.310 123.592 120.300 -0.030 0.000 2.081 176 Y HA -0.269 4.273 4.550 -0.013 0.000 0.280 176 Y C 2.361 178.200 175.900 -0.101 0.000 1.163 176 Y CA 1.662 59.732 58.100 -0.051 0.000 1.135 176 Y CB -0.156 38.275 38.460 -0.049 0.000 0.970 176 Y HN -0.007 nan 8.280 nan 0.000 0.498 177 R N 0.637 120.986 120.500 -0.251 0.000 2.094 177 R HA -0.211 4.121 4.340 -0.013 0.000 0.239 177 R C 2.441 178.647 176.300 -0.157 0.000 1.137 177 R CA 1.859 57.789 56.100 -0.283 0.000 0.943 177 R CB -1.415 28.759 30.300 -0.209 0.000 0.850 177 R HN 0.487 nan 8.270 nan 0.000 0.433 178 L N 0.711 121.914 121.223 -0.033 0.000 2.042 178 L HA -0.206 4.126 4.340 -0.013 0.000 0.210 178 L C 2.360 179.276 176.870 0.077 0.000 1.076 178 L CA 1.523 56.428 54.840 0.109 0.000 0.749 178 L CB -0.366 41.754 42.059 0.101 0.000 0.893 178 L HN 0.283 nan 8.230 nan 0.000 0.432 179 E N -0.866 119.313 120.200 -0.035 0.000 2.204 179 E HA -0.212 4.130 4.350 -0.013 0.000 0.194 179 E C 2.243 178.757 176.600 -0.143 0.000 0.989 179 E CA 0.611 56.975 56.400 -0.060 0.000 0.824 179 E CB 0.114 29.782 29.700 -0.053 0.000 0.756 179 E HN 0.441 nan 8.360 nan 0.000 0.477 180 Q N 0.038 119.676 119.800 -0.271 0.000 2.167 180 Q HA -0.161 4.171 4.340 -0.013 0.000 0.202 180 Q C 1.368 177.247 176.000 -0.203 0.000 0.970 180 Q CA 1.173 56.806 55.803 -0.283 0.000 0.855 180 Q CB 0.138 28.633 28.738 -0.405 0.000 0.911 180 Q HN 0.208 nan 8.270 nan 0.000 0.438 181 E N -1.575 118.504 120.200 -0.203 0.000 2.514 181 E HA 0.123 4.465 4.350 -0.013 0.000 0.215 181 E C -0.741 175.516 176.600 -0.570 0.000 0.946 181 E CA -0.063 56.118 56.400 -0.366 0.000 1.038 181 E CB 0.621 30.061 29.700 -0.432 0.000 1.069 181 E HN 0.120 nan 8.360 nan 0.000 0.503 182 Y N -0.453 119.827 120.300 -0.033 0.000 2.602 182 Y HA 0.392 4.934 4.550 -0.013 0.000 0.342 182 Y C 0.389 176.291 175.900 0.003 0.000 1.029 182 Y CA -1.199 56.901 58.100 0.000 0.000 1.080 182 Y CB 1.636 40.109 38.460 0.022 0.000 1.284 182 Y HN -0.134 nan 8.280 nan 0.000 0.485 183 S N 0.704 116.525 115.700 0.202 0.000 2.614 183 S HA 0.237 4.699 4.470 -0.013 0.000 0.265 183 S C 0.661 175.353 174.600 0.154 0.000 1.303 183 S CA -0.751 57.530 58.200 0.136 0.000 1.000 183 S CB 1.056 64.339 63.200 0.138 0.000 0.935 183 S HN 0.660 nan 8.310 nan 0.000 0.551 184 K N 0.948 121.412 120.400 0.106 0.000 2.288 184 K HA -0.051 4.261 4.320 -0.013 0.000 0.201 184 K C 1.197 177.999 176.600 0.336 0.000 1.048 184 K CA 1.309 57.618 56.287 0.038 0.000 0.956 184 K CB -0.576 31.673 32.500 -0.419 0.000 0.746 184 K HN 0.704 nan 8.250 nan 0.000 0.461 185 D N 1.296 121.922 120.400 0.377 0.000 2.097 185 D HA -0.140 4.492 4.640 -0.013 0.000 0.197 185 D C 1.455 177.940 176.300 0.308 0.000 0.984 185 D CA 1.106 55.347 54.000 0.402 0.000 0.826 185 D CB -0.025 40.955 40.800 0.299 0.000 0.973 185 D HN 0.081 nan 8.370 nan 0.000 0.460 186 D N 0.370 120.913 120.400 0.237 0.000 2.149 186 D HA -0.161 4.471 4.640 -0.013 0.000 0.194 186 D C 2.130 178.529 176.300 0.166 0.000 1.001 186 D CA 0.847 54.954 54.000 0.178 0.000 0.849 186 D CB -0.223 40.682 40.800 0.175 0.000 0.939 186 D HN 0.309 nan 8.370 nan 0.000 0.449 187 I N -0.065 120.633 120.570 0.214 0.000 2.286 187 I HA -0.207 3.955 4.170 -0.013 0.000 0.245 187 I C 2.236 178.517 176.117 0.273 0.000 1.104 187 I CA 0.321 61.742 61.300 0.201 0.000 1.397 187 I CB -0.104 38.039 38.000 0.239 0.000 1.072 187 I HN -0.111 nan 8.210 nan 0.000 0.417 188 F N 1.781 121.809 119.950 0.130 0.000 2.102 188 F HA -0.253 4.266 4.527 -0.013 0.000 0.298 188 F C 2.628 178.497 175.800 0.115 0.000 1.105 188 F CA 1.721 59.742 58.000 0.035 0.000 1.239 188 F CB -0.898 38.154 39.000 0.086 0.000 0.991 188 F HN 0.110 nan 8.300 nan 0.000 0.474 189 Q N -0.243 119.712 119.800 0.257 0.000 2.077 189 Q HA -0.199 4.132 4.340 -0.013 0.000 0.206 189 Q C 2.242 178.335 176.000 0.155 0.000 0.989 189 Q CA 2.416 58.290 55.803 0.118 0.000 0.853 189 Q CB -0.282 28.519 28.738 0.105 0.000 0.907 189 Q HN 0.286 nan 8.270 nan 0.000 0.418 190 V N 0.106 120.123 119.914 0.172 0.000 2.343 190 V HA -0.281 3.831 4.120 -0.013 0.000 0.247 190 V C 1.960 178.156 176.094 0.170 0.000 1.051 190 V CA 2.092 64.477 62.300 0.142 0.000 1.036 190 V CB -0.812 31.058 31.823 0.079 0.000 0.654 190 V HN 0.492 nan 8.190 nan 0.000 0.451 191 Y N 0.555 120.916 120.300 0.101 0.000 2.181 191 Y HA -0.185 4.357 4.550 -0.013 0.000 0.288 191 Y C 2.093 178.068 175.900 0.125 0.000 1.146 191 Y CA 1.610 59.765 58.100 0.092 0.000 1.164 191 Y CB -0.233 38.275 38.460 0.079 0.000 0.982 191 Y HN 0.163 nan 8.280 nan 0.000 0.515 192 L N 0.663 122.065 121.223 0.299 0.000 2.622 192 L HA -0.128 4.204 4.340 -0.013 0.000 0.233 192 L C 1.302 178.232 176.870 0.101 0.000 1.156 192 L CA 0.633 55.573 54.840 0.167 0.000 0.866 192 L CB -0.383 41.720 42.059 0.073 0.000 0.980 192 L HN 0.381 nan 8.230 nan 0.000 0.448 193 N N -0.001 118.767 118.700 0.114 0.000 2.332 193 N HA -0.007 4.725 4.740 -0.013 0.000 0.190 193 N C 1.517 177.127 175.510 0.166 0.000 1.117 193 N CA 0.447 53.615 53.050 0.197 0.000 0.883 193 N CB 0.643 39.292 38.487 0.270 0.000 1.089 193 N HN 0.423 nan 8.380 nan 0.000 0.480 194 K N 0.575 120.999 120.400 0.040 0.000 2.399 194 K HA 0.167 4.479 4.320 -0.013 0.000 0.196 194 K C 0.708 177.277 176.600 -0.051 0.000 1.103 194 K CA -0.121 56.150 56.287 -0.027 0.000 0.986 194 K CB -0.079 32.393 32.500 -0.047 0.000 0.952 194 K HN -0.023 nan 8.250 nan 0.000 0.541 195 I N -0.101 120.372 120.570 -0.161 0.000 2.754 195 I HA 0.141 4.303 4.170 -0.013 0.000 0.285 195 I C -0.077 175.954 176.117 -0.143 0.000 1.166 195 I CA -0.596 60.554 61.300 -0.248 0.000 1.417 195 I CB 0.035 37.682 38.000 -0.589 0.000 1.382 195 I HN 0.066 nan 8.210 nan 0.000 0.588 196 Y N 5.130 125.282 120.300 -0.246 0.000 2.319 196 Y HA 0.268 4.810 4.550 -0.013 0.000 0.328 196 Y C -0.424 175.333 175.900 -0.239 0.000 1.133 196 Y CA -0.227 57.796 58.100 -0.128 0.000 1.265 196 Y CB 0.637 39.053 38.460 -0.074 0.000 1.218 196 Y HN 0.605 nan 8.280 nan 0.000 0.508 197 Y N 3.772 123.824 120.300 -0.414 0.000 2.720 197 Y HA 0.267 4.809 4.550 -0.013 0.000 0.268 197 Y C 0.491 176.155 175.900 -0.392 0.000 1.142 197 Y CA 0.061 57.995 58.100 -0.276 0.000 1.193 197 Y CB 0.010 38.458 38.460 -0.020 0.000 1.176 197 Y HN 0.751 nan 8.280 nan 0.000 0.542 198 S N 0.683 115.751 115.700 -1.053 0.000 3.662 198 S HA -0.223 4.239 4.470 -0.013 0.000 0.787 198 S C -0.055 174.366 174.600 -0.298 0.000 1.315 198 S CA 0.445 58.283 58.200 -0.605 0.000 1.186 198 S CB -0.447 62.765 63.200 0.019 0.000 0.500 198 S HN 0.760 nan 8.310 nan 0.000 0.528 199 D N 0.515 120.904 120.400 -0.018 0.000 2.772 199 D HA -0.127 4.505 4.640 -0.013 0.000 0.233 199 D C 0.981 177.185 176.300 -0.160 0.000 1.143 199 D CA 3.045 57.028 54.000 -0.028 0.000 0.700 199 D CB -1.677 39.139 40.800 0.026 0.000 1.076 199 D HN 2.003 nan 8.370 nan 0.000 0.430 200 G N -2.344 106.498 108.800 0.069 0.000 2.184 200 G HA2 -0.317 3.635 3.960 -0.013 0.000 0.264 200 G HA3 -0.317 3.635 3.960 -0.013 0.000 0.264 200 G C 0.408 175.331 174.900 0.038 0.000 0.975 200 G CA 0.251 45.429 45.100 0.130 0.000 0.642 200 G HN 0.688 nan 8.290 nan 0.000 0.536 201 V N 2.224 122.071 119.914 -0.112 0.000 2.406 201 V HA 0.621 4.733 4.120 -0.013 0.000 0.272 201 V C 0.773 176.939 176.094 0.120 0.000 1.043 201 V CA 0.394 62.640 62.300 -0.089 0.000 0.915 201 V CB 1.309 33.004 31.823 -0.213 0.000 0.988 201 V HN 0.695 nan 8.190 nan 0.000 0.466 202 T N 1.443 116.109 114.554 0.187 0.000 2.807 202 T HA 0.785 5.127 4.350 -0.013 0.000 0.279 202 T C 0.082 174.977 174.700 0.325 0.000 0.993 202 T CA -0.021 62.234 62.100 0.258 0.000 0.970 202 T CB 1.343 70.272 68.868 0.103 0.000 0.950 202 T HN 1.767 nan 8.240 nan 0.000 0.441 203 G N 2.064 111.106 108.800 0.403 0.000 2.721 203 G HA2 -0.056 3.896 3.960 -0.013 0.000 0.686 203 G HA3 -0.056 3.896 3.960 -0.013 0.000 0.686 203 G C 0.191 175.114 174.900 0.039 0.000 1.236 203 G CA -0.278 45.012 45.100 0.317 0.000 0.786 203 G HN 0.973 nan 8.290 nan 0.000 0.616 204 I N 1.089 121.648 120.570 -0.018 0.000 2.264 204 I HA -0.059 4.103 4.170 -0.013 0.000 0.248 204 I C 2.508 178.516 176.117 -0.182 0.000 1.111 204 I CA 2.775 63.931 61.300 -0.240 0.000 1.382 204 I CB -0.307 37.681 38.000 -0.021 0.000 1.060 204 I HN 0.762 nan 8.210 nan 0.000 0.418 205 K N 0.720 121.059 120.400 -0.102 0.000 2.001 205 K HA -0.065 4.247 4.320 -0.013 0.000 0.208 205 K C 2.134 178.691 176.600 -0.072 0.000 1.048 205 K CA 1.655 57.893 56.287 -0.081 0.000 0.932 205 K CB -0.518 31.924 32.500 -0.095 0.000 0.715 205 K HN 0.293 nan 8.250 nan 0.000 0.437 206 A N 0.988 123.761 122.820 -0.078 0.000 1.908 206 A HA -0.114 4.198 4.320 -0.013 0.000 0.218 206 A C 2.414 179.960 177.584 -0.063 0.000 1.181 206 A CA 2.123 54.127 52.037 -0.055 0.000 0.627 206 A CB -1.287 17.696 19.000 -0.028 0.000 0.818 206 A HN 0.504 nan 8.150 nan 0.000 0.445 207 A N -0.012 122.705 122.820 -0.172 0.000 1.881 207 A HA -0.043 4.269 4.320 -0.013 0.000 0.219 207 A C 2.559 180.188 177.584 0.075 0.000 1.215 207 A CA 2.965 54.913 52.037 -0.149 0.000 0.648 207 A CB -1.268 17.350 19.000 -0.638 0.000 0.832 207 A HN 1.252 nan 8.150 nan 0.000 0.455 208 A N -1.057 121.797 122.820 0.057 0.000 1.930 208 A HA -0.121 4.191 4.320 -0.013 0.000 0.217 208 A C 2.070 179.748 177.584 0.156 0.000 1.175 208 A CA 2.365 54.513 52.037 0.184 0.000 0.627 208 A CB -0.399 18.681 19.000 0.134 0.000 0.815 208 A HN 0.422 nan 8.150 nan 0.000 0.443 209 K N -0.794 119.655 120.400 0.081 0.000 2.063 209 K HA -0.167 4.145 4.320 -0.013 0.000 0.208 209 K C 1.716 178.353 176.600 0.062 0.000 1.048 209 K CA 1.943 58.269 56.287 0.065 0.000 0.928 209 K CB -0.767 31.755 32.500 0.036 0.000 0.713 209 K HN 0.626 nan 8.250 nan 0.000 0.442 210 Y N -0.850 119.380 120.300 -0.117 0.000 2.114 210 Y HA -0.239 4.303 4.550 -0.013 0.000 0.284 210 Y C 1.867 177.611 175.900 -0.261 0.000 1.119 210 Y CA 1.859 59.820 58.100 -0.233 0.000 1.108 210 Y CB -0.266 37.950 38.460 -0.406 0.000 0.995 210 Y HN 0.088 nan 8.280 nan 0.000 0.491 211 Y N -1.502 118.655 120.300 -0.238 0.000 2.200 211 Y HA -0.172 4.370 4.550 -0.013 0.000 0.290 211 Y C 1.384 176.793 175.900 -0.818 0.000 1.137 211 Y CA 1.596 59.290 58.100 -0.678 0.000 1.163 211 Y CB -0.173 37.784 38.460 -0.838 0.000 0.988 211 Y HN 0.093 nan 8.280 nan 0.000 0.518 212 F N -1.654 118.359 119.950 0.105 0.000 2.746 212 F HA 0.239 4.758 4.527 -0.013 0.000 0.320 212 F C 0.443 176.256 175.800 0.021 0.000 1.097 212 F CA -0.424 57.605 58.000 0.047 0.000 1.195 212 F CB 0.150 39.183 39.000 0.055 0.000 1.056 212 F HN -0.152 nan 8.300 nan 0.000 0.562 213 N N 2.260 121.035 118.700 0.125 0.000 2.738 213 N HA -0.233 4.499 4.740 -0.013 0.000 0.249 213 N C -0.969 174.598 175.510 0.094 0.000 1.047 213 N CA 0.575 53.673 53.050 0.080 0.000 0.707 213 N CB -0.775 37.743 38.487 0.052 0.000 0.937 213 N HN 0.382 nan 8.380 nan 0.000 0.545 214 K N 0.209 120.678 120.400 0.115 0.000 2.464 214 K HA 0.294 4.606 4.320 -0.013 0.000 0.253 214 K C -1.019 175.621 176.600 0.065 0.000 0.933 214 K CA -0.908 55.433 56.287 0.090 0.000 0.801 214 K CB 1.219 33.786 32.500 0.112 0.000 1.271 214 K HN 0.049 nan 8.250 nan 0.000 0.430 215 D N 1.817 122.240 120.400 0.038 0.000 2.357 215 D HA 0.068 4.700 4.640 -0.013 0.000 0.242 215 D C 1.499 177.810 176.300 0.020 0.000 1.153 215 D CA -0.074 53.939 54.000 0.021 0.000 0.918 215 D CB 0.851 41.657 40.800 0.010 0.000 1.181 215 D HN 0.357 nan 8.370 nan 0.000 0.435 216 L N 1.173 122.400 121.223 0.007 0.000 2.079 216 L HA -0.217 4.115 4.340 -0.013 0.000 0.210 216 L C 2.352 179.224 176.870 0.003 0.000 1.081 216 L CA 1.322 56.166 54.840 0.006 0.000 0.752 216 L CB -0.579 41.475 42.059 -0.009 0.000 0.896 216 L HN 0.507 nan 8.230 nan 0.000 0.433 217 K N -0.141 120.259 120.400 -0.000 0.000 2.160 217 K HA -0.229 4.083 4.320 -0.013 0.000 0.206 217 K C 1.026 177.626 176.600 -0.001 0.000 1.047 217 K CA 2.047 58.333 56.287 -0.001 0.000 0.930 217 K CB -0.257 32.242 32.500 -0.001 0.000 0.720 217 K HN 0.268 nan 8.250 nan 0.000 0.450 218 D N 0.714 121.115 120.400 0.001 0.000 2.349 218 D HA 0.086 4.718 4.640 -0.013 0.000 0.215 218 D C 0.417 176.707 176.300 -0.018 0.000 1.016 218 D CA 0.200 54.198 54.000 -0.003 0.000 0.870 218 D CB 0.073 40.876 40.800 0.006 0.000 0.917 218 D HN 0.206 nan 8.370 nan 0.000 0.524 219 L N 2.427 123.639 121.223 -0.020 0.000 2.455 219 L HA 0.029 4.361 4.340 -0.013 0.000 0.272 219 L C 0.845 177.678 176.870 -0.061 0.000 1.174 219 L CA -0.511 54.296 54.840 -0.056 0.000 0.869 219 L CB 0.217 42.255 42.059 -0.035 0.000 1.130 219 L HN 0.002 nan 8.230 nan 0.000 0.474 220 N N 3.157 121.796 118.700 -0.101 0.000 2.381 220 N HA 0.112 4.844 4.740 -0.013 0.000 0.254 220 N C 0.750 176.223 175.510 -0.061 0.000 1.264 220 N CA -0.466 52.539 53.050 -0.074 0.000 0.942 220 N CB 0.667 39.101 38.487 -0.087 0.000 1.190 220 N HN 0.507 nan 8.380 nan 0.000 0.495 221 L N -0.531 120.680 121.223 -0.020 0.000 2.043 221 L HA -0.237 4.095 4.340 -0.013 0.000 0.212 221 L C 2.424 179.302 176.870 0.014 0.000 1.075 221 L CA 1.952 56.801 54.840 0.016 0.000 0.752 221 L CB -0.830 41.260 42.059 0.051 0.000 0.891 221 L HN 0.838 nan 8.230 nan 0.000 0.432 222 A N -0.132 122.678 122.820 -0.017 0.000 1.877 222 A HA -0.238 4.074 4.320 -0.013 0.000 0.216 222 A C 2.127 179.686 177.584 -0.042 0.000 1.186 222 A CA 1.800 53.827 52.037 -0.018 0.000 0.620 222 A CB -0.481 18.486 19.000 -0.055 0.000 0.822 222 A HN 0.474 nan 8.150 nan 0.000 0.443 223 E N -0.349 119.742 120.200 -0.182 0.000 2.085 223 E HA -0.217 4.125 4.350 -0.013 0.000 0.194 223 E C 2.035 178.621 176.600 -0.022 0.000 0.994 223 E CA 1.468 57.677 56.400 -0.320 0.000 0.801 223 E CB -0.184 29.106 29.700 -0.683 0.000 0.743 223 E HN 0.755 nan 8.360 nan 0.000 0.453 224 E N 0.590 120.788 120.200 -0.004 0.000 2.047 224 E HA -0.149 4.192 4.350 -0.013 0.000 0.191 224 E C 2.132 178.784 176.600 0.087 0.000 0.987 224 E CA 0.806 57.239 56.400 0.055 0.000 0.799 224 E CB -0.119 29.608 29.700 0.044 0.000 0.752 224 E HN 0.223 nan 8.360 nan 0.000 0.449 225 A N 0.974 123.847 122.820 0.089 0.000 1.883 225 A HA -0.254 4.058 4.320 -0.013 0.000 0.217 225 A C 2.069 179.721 177.584 0.114 0.000 1.186 225 A CA 1.672 53.770 52.037 0.102 0.000 0.624 225 A CB -0.979 18.090 19.000 0.114 0.000 0.822 225 A HN 0.483 nan 8.150 nan 0.000 0.444 226 Y N 0.174 120.488 120.300 0.023 0.000 2.224 226 Y HA -0.137 4.404 4.550 -0.013 0.000 0.289 226 Y C 1.951 177.880 175.900 0.050 0.000 1.146 226 Y CA 1.800 59.910 58.100 0.017 0.000 1.182 226 Y CB -0.152 38.336 38.460 0.048 0.000 0.983 226 Y HN 0.223 nan 8.280 nan 0.000 0.524 227 L N -0.253 120.949 121.223 -0.035 0.000 2.109 227 L HA -0.140 4.192 4.340 -0.013 0.000 0.207 227 L C 2.802 179.711 176.870 0.065 0.000 1.086 227 L CA 0.878 55.691 54.840 -0.045 0.000 0.760 227 L CB -0.788 41.331 42.059 0.099 0.000 0.910 227 L HN 0.331 nan 8.230 nan 0.000 0.437 228 A N 0.199 123.060 122.820 0.067 0.000 1.972 228 A HA -0.125 4.187 4.320 -0.013 0.000 0.219 228 A C 2.338 179.924 177.584 0.003 0.000 1.169 228 A CA 1.812 53.902 52.037 0.088 0.000 0.635 228 A CB -0.979 18.073 19.000 0.087 0.000 0.810 228 A HN 0.448 nan 8.150 nan 0.000 0.446 229 G N -0.769 107.966 108.800 -0.108 0.000 2.459 229 G HA2 0.069 4.021 3.960 -0.013 0.000 0.213 229 G HA3 0.069 4.021 3.960 -0.013 0.000 0.213 229 G C 1.381 176.104 174.900 -0.296 0.000 1.155 229 G CA 0.779 45.752 45.100 -0.211 0.000 0.811 229 G HN 0.393 nan 8.290 nan 0.000 0.534 230 L N 2.198 123.205 121.223 -0.359 0.000 2.021 230 L HA -0.041 4.291 4.340 -0.013 0.000 0.215 230 L C -0.051 176.768 176.870 -0.086 0.000 1.074 230 L CA 2.198 56.860 54.840 -0.297 0.000 0.760 230 L CB -0.926 40.878 42.059 -0.423 0.000 0.889 230 L HN 0.161 nan 8.230 nan 0.000 0.433 231 P HA -0.157 nan 4.420 nan 0.000 0.237 231 P C 1.360 178.638 177.300 -0.037 0.000 1.178 231 P CA 0.783 63.755 63.100 -0.213 0.000 0.766 231 P CB -0.124 31.270 31.700 -0.509 0.000 0.876 232 Q N 0.743 120.572 119.800 0.049 0.000 2.096 232 Q HA -0.084 4.248 4.340 -0.013 0.000 0.204 232 Q C -0.149 175.929 176.000 0.131 0.000 0.982 232 Q CA 1.433 57.301 55.803 0.108 0.000 0.850 232 Q CB 0.120 28.950 28.738 0.154 0.000 0.901 232 Q HN 0.028 nan 8.270 nan 0.000 0.422 233 V N 1.598 121.635 119.914 0.205 0.000 2.722 233 V HA 0.169 4.281 4.120 -0.013 0.000 0.260 233 V C -2.289 173.874 176.094 0.115 0.000 0.941 233 V CA -0.851 61.505 62.300 0.094 0.000 0.888 233 V CB 1.675 33.462 31.823 -0.060 0.000 1.059 233 V HN 0.194 nan 8.190 nan 0.000 0.486 234 P HA 0.064 nan 4.420 nan 0.000 0.222 234 P C 1.240 178.627 177.300 0.144 0.000 1.157 234 P CA 0.708 63.884 63.100 0.127 0.000 0.816 234 P CB 0.380 32.101 31.700 0.036 0.000 0.813 235 N N -0.091 118.693 118.700 0.140 0.000 2.309 235 N HA -0.063 4.669 4.740 -0.013 0.000 0.182 235 N C 1.234 176.833 175.510 0.148 0.000 1.018 235 N CA 0.980 54.129 53.050 0.166 0.000 0.876 235 N CB -0.801 37.782 38.487 0.160 0.000 0.972 235 N HN 0.301 nan 8.380 nan 0.000 0.434 236 N N -0.862 117.829 118.700 -0.015 0.000 2.463 236 N HA 0.017 4.749 4.740 -0.013 0.000 0.181 236 N C 0.394 175.767 175.510 -0.228 0.000 1.078 236 N CA 0.237 53.149 53.050 -0.231 0.000 0.902 236 N CB 0.167 38.415 38.487 -0.398 0.000 0.970 236 N HN 0.308 nan 8.380 nan 0.000 0.451 237 Y N -0.425 119.931 120.300 0.093 0.000 2.531 237 Y HA 0.181 4.723 4.550 -0.013 0.000 0.249 237 Y C 0.454 176.496 175.900 0.235 0.000 1.168 237 Y CA -0.856 57.329 58.100 0.141 0.000 1.226 237 Y CB 0.353 38.871 38.460 0.096 0.000 1.177 237 Y HN -0.001 nan 8.280 nan 0.000 0.527 238 N N 2.483 121.404 118.700 0.369 0.000 2.452 238 N HA -0.024 4.708 4.740 -0.013 0.000 0.266 238 N C 1.124 176.777 175.510 0.239 0.000 1.209 238 N CA 0.310 53.555 53.050 0.326 0.000 0.929 238 N CB 0.625 39.318 38.487 0.344 0.000 1.063 238 N HN 0.464 nan 8.380 nan 0.000 0.472 239 I N 2.450 123.051 120.570 0.052 0.000 2.315 239 I HA -0.311 3.851 4.170 -0.013 0.000 0.251 239 I C 1.264 177.322 176.117 -0.098 0.000 1.125 239 I CA 1.133 62.344 61.300 -0.148 0.000 1.392 239 I CB -0.638 37.096 38.000 -0.444 0.000 1.065 239 I HN 0.457 nan 8.210 nan 0.000 0.424 240 Y N 1.805 122.144 120.300 0.064 0.000 2.128 240 Y HA -0.237 4.305 4.550 -0.013 0.000 0.284 240 Y C 2.499 178.379 175.900 -0.033 0.000 1.154 240 Y CA 1.590 59.707 58.100 0.029 0.000 1.149 240 Y CB -0.252 38.251 38.460 0.072 0.000 0.976 240 Y HN 0.209 nan 8.280 nan 0.000 0.505 241 D N -2.253 118.196 120.400 0.080 0.000 2.240 241 D HA -0.043 4.589 4.640 -0.013 0.000 0.206 241 D C 0.179 176.188 176.300 -0.486 0.000 0.963 241 D CA 1.158 55.007 54.000 -0.252 0.000 0.863 241 D CB 0.058 40.615 40.800 -0.404 0.000 0.973 241 D HN 0.389 nan 8.370 nan 0.000 0.501 242 H N -0.402 118.721 119.070 0.088 0.000 2.488 242 H HA 0.215 4.763 4.556 -0.013 0.000 0.237 242 H C -1.825 173.532 175.328 0.049 0.000 1.395 242 H CA -1.345 54.743 56.048 0.067 0.000 1.491 242 H CB 1.815 31.622 29.762 0.076 0.000 1.567 242 H HN -0.035 nan 8.280 nan 0.000 0.508 243 P HA -0.140 nan 4.420 nan 0.000 0.214 243 P C 2.054 179.377 177.300 0.038 0.000 1.162 243 P CA 0.766 63.878 63.100 0.020 0.000 0.879 243 P CB 0.740 32.438 31.700 -0.002 0.000 0.786 244 K N -0.009 120.428 120.400 0.062 0.000 2.059 244 K HA -0.173 4.139 4.320 -0.013 0.000 0.212 244 K C 1.979 178.635 176.600 0.094 0.000 1.050 244 K CA 2.022 58.347 56.287 0.062 0.000 0.927 244 K CB -0.963 31.574 32.500 0.062 0.000 0.714 244 K HN 0.020 nan 8.250 nan 0.000 0.447 245 A N 0.667 123.573 122.820 0.144 0.000 1.898 245 A HA -0.069 4.243 4.320 -0.013 0.000 0.216 245 A C 2.358 180.109 177.584 0.278 0.000 1.181 245 A CA 2.045 54.206 52.037 0.206 0.000 0.620 245 A CB -0.605 18.507 19.000 0.186 0.000 0.819 245 A HN 0.386 nan 8.150 nan 0.000 0.442 246 A N -0.220 122.738 122.820 0.230 0.000 1.902 246 A HA -0.159 4.153 4.320 -0.013 0.000 0.217 246 A C 1.964 179.593 177.584 0.074 0.000 1.181 246 A CA 2.182 54.332 52.037 0.188 0.000 0.623 246 A CB -0.502 18.459 19.000 -0.066 0.000 0.818 246 A HN 0.547 nan 8.150 nan 0.000 0.443 247 E N 0.681 120.895 120.200 0.023 0.000 2.058 247 E HA -0.201 4.141 4.350 -0.013 0.000 0.194 247 E C 1.316 177.942 176.600 0.044 0.000 0.997 247 E CA 1.900 58.305 56.400 0.009 0.000 0.801 247 E CB -0.278 29.422 29.700 -0.001 0.000 0.746 247 E HN 0.556 nan 8.360 nan 0.000 0.450 248 D N -0.659 119.781 120.400 0.068 0.000 2.183 248 D HA -0.104 4.528 4.640 -0.013 0.000 0.203 248 D C 1.977 178.314 176.300 0.061 0.000 0.969 248 D CA 0.784 54.823 54.000 0.065 0.000 0.842 248 D CB -0.249 40.594 40.800 0.072 0.000 0.957 248 D HN 0.032 nan 8.370 nan 0.000 0.484 249 R N 1.580 122.112 120.500 0.052 0.000 2.081 249 R HA -0.086 4.246 4.340 -0.013 0.000 0.235 249 R C 1.889 178.185 176.300 -0.007 0.000 1.131 249 R CA 1.221 57.269 56.100 -0.087 0.000 0.960 249 R CB -0.321 29.714 30.300 -0.442 0.000 0.856 249 R HN -0.050 nan 8.270 nan 0.000 0.436 250 K N 0.335 120.784 120.400 0.082 0.000 2.032 250 K HA -0.156 4.156 4.320 -0.013 0.000 0.209 250 K C 1.363 178.029 176.600 0.110 0.000 1.048 250 K CA 1.804 58.161 56.287 0.116 0.000 0.927 250 K CB -0.295 32.271 32.500 0.110 0.000 0.712 250 K HN 0.218 nan 8.250 nan 0.000 0.441 251 N N 0.311 119.070 118.700 0.097 0.000 2.120 251 N HA -0.097 4.635 4.740 -0.013 0.000 0.188 251 N C 1.760 177.380 175.510 0.182 0.000 1.024 251 N CA 1.673 54.804 53.050 0.134 0.000 0.852 251 N CB -0.638 37.900 38.487 0.085 0.000 1.003 251 N HN 0.262 nan 8.380 nan 0.000 0.424 252 T N 1.292 115.914 114.554 0.113 0.000 2.652 252 T HA -0.078 4.264 4.350 -0.013 0.000 0.267 252 T C 2.194 176.995 174.700 0.169 0.000 1.039 252 T CA 1.234 63.405 62.100 0.120 0.000 1.153 252 T CB -0.467 68.429 68.868 0.046 0.000 0.863 252 T HN -0.025 nan 8.240 nan 0.000 0.428 253 V N 1.764 121.744 119.914 0.110 0.000 2.332 253 V HA -0.151 3.960 4.120 -0.013 0.000 0.248 253 V C 2.548 178.722 176.094 0.134 0.000 1.055 253 V CA 1.498 63.858 62.300 0.101 0.000 1.038 253 V CB -0.850 31.012 31.823 0.065 0.000 0.651 253 V HN 0.444 nan 8.190 nan 0.000 0.450 254 L N -1.195 120.144 121.223 0.194 0.000 2.079 254 L HA -0.245 4.087 4.340 -0.013 0.000 0.210 254 L C 2.485 179.471 176.870 0.193 0.000 1.081 254 L CA 2.247 57.245 54.840 0.264 0.000 0.752 254 L CB -0.717 41.591 42.059 0.415 0.000 0.896 254 L HN 0.446 nan 8.230 nan 0.000 0.433 255 Y N 0.760 121.143 120.300 0.139 0.000 2.145 255 Y HA -0.157 4.385 4.550 -0.013 0.000 0.286 255 Y C 1.551 177.347 175.900 -0.173 0.000 1.145 255 Y CA 0.856 58.932 58.100 -0.041 0.000 1.148 255 Y CB -0.035 38.467 38.460 0.070 0.000 0.981 255 Y HN -0.057 nan 8.280 nan 0.000 0.507 259 Y N 2.735 122.665 120.300 -0.617 0.000 2.200 259 Y HA -0.073 4.469 4.550 -0.013 0.000 0.290 259 Y C 1.946 177.594 175.900 -0.421 0.000 1.137 259 Y CA 2.080 59.822 58.100 -0.596 0.000 1.163 259 Y CB -0.181 37.782 38.460 -0.827 0.000 0.988 259 Y HN 0.266 nan 8.280 nan 0.000 0.518 260 H N 1.486 120.474 119.070 -0.136 0.000 2.566 260 H HA 0.128 4.676 4.556 -0.013 0.000 0.280 260 H C 0.219 175.435 175.328 -0.187 0.000 1.042 260 H CA 0.310 56.273 56.048 -0.141 0.000 1.168 260 H CB -0.442 29.305 29.762 -0.026 0.000 1.340 260 H HN 0.332 nan 8.280 nan 0.000 0.597 261 K N 0.431 120.715 120.400 -0.192 0.000 3.077 261 K HA -0.221 4.091 4.320 -0.013 0.000 0.264 261 K C 0.619 177.145 176.600 -0.123 0.000 1.008 261 K CA 0.312 56.467 56.287 -0.220 0.000 0.740 261 K CB -0.855 31.532 32.500 -0.189 0.000 1.273 261 K HN 0.412 nan 8.250 nan 0.000 0.477 262 R N 0.329 120.773 120.500 -0.092 0.000 2.362 262 R HA 0.238 4.570 4.340 -0.013 0.000 0.227 262 R C 0.905 177.185 176.300 -0.033 0.000 0.905 262 R CA 0.439 56.518 56.100 -0.035 0.000 1.067 262 R CB 0.105 30.413 30.300 0.013 0.000 1.078 262 R HN 0.450 nan 8.270 nan 0.000 0.516 263 I N -3.713 116.812 120.570 -0.075 0.000 2.908 263 I HA 0.366 4.528 4.170 -0.013 0.000 0.300 263 I C -0.714 175.382 176.117 -0.036 0.000 1.385 263 I CA -1.054 60.236 61.300 -0.017 0.000 1.004 263 I CB 2.201 40.231 38.000 0.050 0.000 1.309 263 I HN -0.283 nan 8.210 nan 0.000 0.449 264 T N 1.642 116.220 114.554 0.041 0.000 2.828 264 T HA 0.107 4.449 4.350 -0.013 0.000 0.290 264 T C 0.784 175.615 174.700 0.217 0.000 1.019 264 T CA -0.242 61.897 62.100 0.064 0.000 1.031 264 T CB 0.733 69.642 68.868 0.069 0.000 1.001 264 T HN 0.615 nan 8.240 nan 0.000 0.531 265 D N 0.692 121.248 120.400 0.260 0.000 2.158 265 D HA -0.140 4.492 4.640 -0.013 0.000 0.197 265 D C 1.901 178.369 176.300 0.280 0.000 0.995 265 D CA 1.141 55.382 54.000 0.402 0.000 0.846 265 D CB 0.077 41.059 40.800 0.304 0.000 0.941 265 D HN 0.405 nan 8.370 nan 0.000 0.456 266 K N 0.889 121.394 120.400 0.175 0.000 2.228 266 K HA -0.086 4.226 4.320 -0.013 0.000 0.202 266 K C 1.903 178.574 176.600 0.119 0.000 1.051 266 K CA 0.635 56.992 56.287 0.116 0.000 0.960 266 K CB 0.235 32.780 32.500 0.075 0.000 0.743 266 K HN 0.276 nan 8.250 nan 0.000 0.458 267 Q N -1.149 118.744 119.800 0.154 0.000 2.062 267 Q HA -0.142 4.190 4.340 -0.013 0.000 0.196 267 Q C 1.817 177.947 176.000 0.217 0.000 0.967 267 Q CA 1.045 56.935 55.803 0.146 0.000 0.832 267 Q CB -0.338 28.477 28.738 0.129 0.000 0.899 267 Q HN 0.280 nan 8.270 nan 0.000 0.442 268 W N 2.562 123.911 121.300 0.082 0.000 2.321 268 W HA -0.234 4.418 4.660 -0.013 0.000 0.306 268 W C 1.956 178.490 176.519 0.026 0.000 1.217 268 W CA 1.971 59.359 57.345 0.072 0.000 1.257 268 W CB -0.126 29.399 29.460 0.109 0.000 1.145 268 W HN 0.142 nan 8.180 nan 0.000 0.509 269 E N -0.185 120.044 120.200 0.048 0.000 2.158 269 E HA -0.151 4.191 4.350 -0.013 0.000 0.191 269 E C 1.717 178.265 176.600 -0.087 0.000 0.982 269 E CA 1.742 58.060 56.400 -0.136 0.000 0.823 269 E CB -0.331 29.331 29.700 -0.065 0.000 0.766 269 E HN 0.059 nan 8.360 nan 0.000 0.468 270 D N -0.493 119.902 120.400 -0.008 0.000 2.162 270 D HA 0.005 4.637 4.640 -0.013 0.000 0.203 270 D C 1.642 177.936 176.300 -0.011 0.000 0.967 270 D CA 1.217 55.212 54.000 -0.009 0.000 0.840 270 D CB -0.237 40.572 40.800 0.015 0.000 0.972 270 D HN 0.269 nan 8.370 nan 0.000 0.482 271 A N 0.539 123.372 122.820 0.021 0.000 1.969 271 A HA -0.154 4.158 4.320 -0.013 0.000 0.218 271 A C 2.055 179.636 177.584 -0.005 0.000 1.169 271 A CA 1.272 53.330 52.037 0.034 0.000 0.635 271 A CB -0.260 18.809 19.000 0.115 0.000 0.810 271 A HN 0.074 nan 8.150 nan 0.000 0.445 272 K N -0.077 120.283 120.400 -0.068 0.000 2.148 272 K HA -0.043 4.269 4.320 -0.013 0.000 0.204 272 K C 1.723 178.273 176.600 -0.083 0.000 1.050 272 K CA 1.343 57.566 56.287 -0.107 0.000 0.942 272 K CB -0.056 32.300 32.500 -0.241 0.000 0.724 272 K HN 0.414 nan 8.250 nan 0.000 0.446 273 K N 0.250 120.603 120.400 -0.078 0.000 2.504 273 K HA 0.041 4.353 4.320 -0.013 0.000 0.195 273 K C 0.073 176.645 176.600 -0.047 0.000 1.036 273 K CA 0.278 56.528 56.287 -0.062 0.000 0.984 273 K CB 0.085 32.550 32.500 -0.058 0.000 0.788 273 K HN 0.102 nan 8.250 nan 0.000 0.488 274 I N 1.933 122.477 120.570 -0.043 0.000 2.529 274 I HA -0.053 4.109 4.170 -0.013 0.000 0.284 274 I C 0.310 176.399 176.117 -0.047 0.000 1.082 274 I CA -0.378 60.896 61.300 -0.044 0.000 1.406 274 I CB 0.504 38.475 38.000 -0.047 0.000 1.405 274 I HN -0.014 nan 8.210 nan 0.000 0.548 275 D N 5.919 126.291 120.400 -0.046 0.000 2.336 275 D HA 0.023 4.655 4.640 -0.013 0.000 0.249 275 D C 0.708 176.974 176.300 -0.057 0.000 1.213 275 D CA -0.235 53.738 54.000 -0.045 0.000 0.870 275 D CB 1.153 41.932 40.800 -0.034 0.000 1.076 275 D HN 0.381 nan 8.370 nan 0.000 0.483 276 L N 5.192 126.377 121.223 -0.064 0.000 2.079 276 L HA -0.142 4.190 4.340 -0.013 0.000 0.210 276 L C 1.839 178.698 176.870 -0.018 0.000 1.081 276 L CA 1.830 56.622 54.840 -0.081 0.000 0.752 276 L CB -0.151 41.845 42.059 -0.105 0.000 0.896 276 L HN 0.355 nan 8.230 nan 0.000 0.433 277 K N -0.842 119.546 120.400 -0.019 0.000 2.432 277 K HA 0.071 4.383 4.320 -0.013 0.000 0.196 277 K C 2.050 178.672 176.600 0.038 0.000 1.038 277 K CA 0.575 56.867 56.287 0.009 0.000 0.986 277 K CB -0.188 32.293 32.500 -0.032 0.000 0.782 277 K HN 0.458 nan 8.250 nan 0.000 0.485 278 A N 2.285 125.114 122.820 0.016 0.000 1.915 278 A HA -0.233 4.079 4.320 -0.013 0.000 0.220 278 A C 1.455 179.069 177.584 0.050 0.000 1.198 278 A CA 1.962 54.008 52.037 0.015 0.000 0.647 278 A CB -0.287 18.706 19.000 -0.012 0.000 0.825 278 A HN 0.292 nan 8.150 nan 0.000 0.456 279 N N -0.955 117.810 118.700 0.108 0.000 2.214 279 N HA 0.168 4.900 4.740 -0.013 0.000 0.214 279 N C -0.220 175.453 175.510 0.270 0.000 1.132 279 N CA -0.331 52.821 53.050 0.169 0.000 0.856 279 N CB 0.168 38.743 38.487 0.147 0.000 1.020 279 N HN 0.384 nan 8.380 nan 0.000 0.509 280 L N 2.123 123.477 121.223 0.218 0.000 2.584 280 L HA 0.043 4.375 4.340 -0.013 0.000 0.272 280 L C 0.000 176.864 176.870 -0.009 0.000 1.195 280 L CA 0.067 54.924 54.840 0.028 0.000 0.920 280 L CB 0.316 42.337 42.059 -0.063 0.000 1.173 280 L HN -0.157 nan 8.230 nan 0.000 0.489 281 V N 5.733 125.610 119.914 -0.062 0.000 2.529 281 V HA -0.004 4.108 4.120 -0.013 0.000 0.292 281 V C 0.685 176.802 176.094 0.039 0.000 1.028 281 V CA -0.287 61.998 62.300 -0.025 0.000 1.074 281 V CB 0.383 32.149 31.823 -0.096 0.000 0.958 281 V HN 0.907 nan 8.190 nan 0.000 0.481 282 N N 5.694 124.411 118.700 0.028 0.000 2.452 282 N HA 0.204 4.936 4.740 -0.013 0.000 0.266 282 N C -0.375 175.142 175.510 0.011 0.000 1.175 282 N CA 0.387 53.462 53.050 0.042 0.000 0.945 282 N CB 0.159 38.658 38.487 0.019 0.000 1.063 282 N HN 0.712 nan 8.380 nan 0.000 0.472 283 R N 1.219 121.725 120.500 0.010 0.000 2.566 283 R HA 0.288 4.620 4.340 -0.013 0.000 0.271 283 R C -0.720 175.491 176.300 -0.147 0.000 1.071 283 R CA -0.650 55.383 56.100 -0.112 0.000 0.915 283 R CB 1.164 31.309 30.300 -0.259 0.000 1.228 283 R HN 0.733 nan 8.270 nan 0.000 0.449 284 T N -0.537 113.942 114.554 -0.126 0.000 2.881 284 T HA 0.396 4.738 4.350 -0.013 0.000 0.278 284 T C -1.681 172.935 174.700 -0.141 0.000 0.982 284 T CA -1.450 60.587 62.100 -0.106 0.000 0.989 284 T CB 1.536 70.365 68.868 -0.064 0.000 1.058 284 T HN 0.346 nan 8.240 nan 0.000 0.529 285 P HA -0.028 nan 4.420 nan 0.000 0.224 285 P C 1.267 178.523 177.300 -0.073 0.000 1.157 285 P CA 0.758 63.798 63.100 -0.101 0.000 0.799 285 P CB 0.137 31.800 31.700 -0.062 0.000 0.809 286 E N 1.346 121.511 120.200 -0.057 0.000 2.106 286 E HA -0.188 4.154 4.350 -0.013 0.000 0.192 286 E C 1.687 178.260 176.600 -0.045 0.000 0.984 286 E CA 1.101 57.475 56.400 -0.042 0.000 0.806 286 E CB -0.879 28.801 29.700 -0.033 0.000 0.750 286 E HN 0.344 nan 8.360 nan 0.000 0.458 287 E N 0.952 121.117 120.200 -0.059 0.000 2.110 287 E HA -0.091 4.251 4.350 -0.013 0.000 0.193 287 E C 2.267 178.843 176.600 -0.040 0.000 0.988 287 E CA 0.690 57.059 56.400 -0.051 0.000 0.804 287 E CB -0.080 29.581 29.700 -0.065 0.000 0.745 287 E HN 0.210 nan 8.360 nan 0.000 0.458 288 R N 0.494 120.944 120.500 -0.083 0.000 2.127 288 R HA -0.165 4.167 4.340 -0.013 0.000 0.238 288 R C 2.029 178.327 176.300 -0.004 0.000 1.134 288 R CA 1.258 57.336 56.100 -0.037 0.000 0.975 288 R CB -0.125 30.098 30.300 -0.129 0.000 0.865 288 R HN 0.280 nan 8.270 nan 0.000 0.447 289 Q N -0.354 119.433 119.800 -0.020 0.000 2.376 289 Q HA 0.064 4.396 4.340 -0.013 0.000 0.206 289 Q C 0.286 176.276 176.000 -0.017 0.000 0.921 289 Q CA -0.146 55.648 55.803 -0.014 0.000 0.911 289 Q CB 0.375 29.106 28.738 -0.012 0.000 1.032 289 Q HN 0.111 nan 8.270 nan 0.000 0.510 290 N N 1.638 120.327 118.700 -0.017 0.000 2.421 290 N HA 0.092 4.824 4.740 -0.013 0.000 0.260 290 N C -1.128 174.373 175.510 -0.016 0.000 1.173 290 N CA 0.314 53.353 53.050 -0.017 0.000 0.960 290 N CB 0.194 38.670 38.487 -0.018 0.000 1.273 290 N HN 0.180 nan 8.380 nan 0.000 0.497 291 I N 1.427 121.985 120.570 -0.020 0.000 2.353 291 I HA 0.081 4.243 4.170 -0.013 0.000 0.293 291 I C 0.294 176.400 176.117 -0.018 0.000 0.992 291 I CA -0.795 60.492 61.300 -0.022 0.000 1.268 291 I CB 1.330 39.313 38.000 -0.028 0.000 1.387 291 I HN 0.232 nan 8.210 nan 0.000 0.478 292 D N 4.395 124.786 120.400 -0.015 0.000 2.441 292 D HA 0.075 4.707 4.640 -0.013 0.000 0.221 292 D C 1.179 177.471 176.300 -0.013 0.000 1.156 292 D CA -0.269 53.722 54.000 -0.015 0.000 0.896 292 D CB 0.938 41.730 40.800 -0.013 0.000 1.028 292 D HN 0.662 nan 8.370 nan 0.000 0.509 293 T N 0.702 115.247 114.554 -0.015 0.000 3.067 293 T HA -0.030 4.312 4.350 -0.013 0.000 0.257 293 T C 1.064 175.758 174.700 -0.010 0.000 1.105 293 T CA 0.129 62.221 62.100 -0.013 0.000 1.104 293 T CB -0.068 68.789 68.868 -0.018 0.000 0.925 293 T HN 0.165 nan 8.240 nan 0.000 0.498 294 N N 0.944 119.635 118.700 -0.014 0.000 2.458 294 N HA 0.272 5.004 4.740 -0.013 0.000 0.274 294 N C -0.155 175.348 175.510 -0.013 0.000 1.242 294 N CA -0.382 52.660 53.050 -0.014 0.000 0.904 294 N CB 0.151 38.623 38.487 -0.025 0.000 1.206 294 N HN 0.460 nan 8.380 nan 0.000 0.510 295 Q N 0.104 119.899 119.800 -0.007 0.000 2.535 295 Q HA 0.077 4.409 4.340 -0.013 0.000 0.228 295 Q C -0.226 175.771 176.000 -0.006 0.000 1.062 295 Q CA 0.292 56.090 55.803 -0.008 0.000 0.967 295 Q CB 0.450 29.187 28.738 -0.001 0.000 1.273 295 Q HN 0.317 nan 8.270 nan 0.000 0.554 296 D N 0.517 120.903 120.400 -0.023 0.000 2.720 296 D HA -0.184 4.448 4.640 -0.013 0.000 0.229 296 D C 0.361 176.585 176.300 -0.126 0.000 1.198 296 D CA 0.955 54.917 54.000 -0.063 0.000 0.639 296 D CB -0.838 40.012 40.800 0.083 0.000 1.003 296 D HN 0.623 nan 8.370 nan 0.000 0.411 297 S N -0.265 115.364 115.700 -0.119 0.000 2.489 297 S HA -0.151 4.311 4.470 -0.013 0.000 0.228 297 S C 1.692 176.237 174.600 -0.092 0.000 0.995 297 S CA 0.582 58.745 58.200 -0.062 0.000 0.934 297 S CB 0.202 63.380 63.200 -0.035 0.000 0.771 297 S HN 0.478 nan 8.310 nan 0.000 0.522 298 E N 0.814 120.860 120.200 -0.257 0.000 2.401 298 E HA -0.192 4.150 4.350 -0.013 0.000 0.199 298 E C 0.765 177.234 176.600 -0.219 0.000 1.023 298 E CA 0.904 57.137 56.400 -0.279 0.000 0.859 298 E CB -0.682 28.790 29.700 -0.381 0.000 0.780 298 E HN 0.884 nan 8.360 nan 0.000 0.523 299 Y N 0.625 120.954 120.300 0.047 0.000 2.462 299 Y HA 0.182 4.724 4.550 -0.014 0.000 0.261 299 Y C 1.804 177.785 175.900 0.135 0.000 1.146 299 Y CA -0.334 57.806 58.100 0.067 0.000 1.283 299 Y CB 0.102 38.572 38.460 0.017 0.000 1.090 299 Y HN -0.049 nan 8.280 nan 0.000 0.526 300 N N 0.435 119.286 118.700 0.252 0.000 2.094 300 N HA -0.184 4.548 4.740 -0.013 0.000 0.191 300 N C 1.768 177.515 175.510 0.394 0.000 1.023 300 N CA 1.875 55.111 53.050 0.310 0.000 0.857 300 N CB -0.390 38.290 38.487 0.322 0.000 1.013 300 N HN 0.251 nan 8.380 nan 0.000 0.426 301 S N 0.044 115.896 115.700 0.252 0.000 2.357 301 S HA -0.079 4.383 4.470 -0.013 0.000 0.221 301 S C 1.796 176.430 174.600 0.057 0.000 1.031 301 S CA 0.417 58.571 58.200 -0.077 0.000 0.982 301 S CB -0.558 62.450 63.200 -0.320 0.000 0.853 301 S HN 0.347 nan 8.310 nan 0.000 0.458 302 Y N 2.607 122.934 120.300 0.045 0.000 2.053 302 Y HA -0.257 4.285 4.550 -0.014 0.000 0.277 302 Y C 2.501 178.466 175.900 0.108 0.000 1.159 302 Y CA 1.520 59.648 58.100 0.047 0.000 1.125 302 Y CB -0.831 37.651 38.460 0.036 0.000 0.969 302 Y HN -0.008 nan 8.280 nan 0.000 0.492 303 V N 1.339 121.442 119.914 0.315 0.000 2.277 303 V HA -0.442 3.670 4.120 -0.013 0.000 0.253 303 V C 2.438 178.628 176.094 0.160 0.000 1.067 303 V CA 2.335 64.762 62.300 0.213 0.000 1.047 303 V CB -0.957 30.973 31.823 0.179 0.000 0.649 303 V HN 0.631 nan 8.190 nan 0.000 0.447 304 N N -0.442 118.370 118.700 0.186 0.000 2.166 304 N HA -0.231 4.501 4.740 -0.013 0.000 0.186 304 N C 1.973 177.545 175.510 0.103 0.000 1.019 304 N CA 1.946 55.095 53.050 0.165 0.000 0.856 304 N CB -0.259 38.394 38.487 0.277 0.000 0.993 304 N HN 0.493 nan 8.380 nan 0.000 0.426 305 F N 1.632 121.532 119.950 -0.082 0.000 2.075 305 F HA -0.129 4.390 4.527 -0.013 0.000 0.297 305 F C 2.432 178.164 175.800 -0.113 0.000 1.113 305 F CA 1.112 59.026 58.000 -0.144 0.000 1.218 305 F CB -0.418 38.399 39.000 -0.306 0.000 0.984 305 F HN -0.167 nan 8.300 nan 0.000 0.472 306 V N 0.749 120.751 119.914 0.146 0.000 2.332 306 V HA -0.361 3.751 4.120 -0.013 0.000 0.248 306 V C 2.317 178.414 176.094 0.004 0.000 1.055 306 V CA 2.254 64.607 62.300 0.088 0.000 1.038 306 V CB -0.723 31.166 31.823 0.111 0.000 0.651 306 V HN 0.306 nan 8.190 nan 0.000 0.450 307 K N -0.040 120.360 120.400 -0.001 0.000 2.097 307 K HA -0.178 4.134 4.320 -0.013 0.000 0.206 307 K C 2.488 179.056 176.600 -0.052 0.000 1.049 307 K CA 1.661 57.932 56.287 -0.028 0.000 0.933 307 K CB -0.337 32.158 32.500 -0.009 0.000 0.717 307 K HN 0.491 nan 8.250 nan 0.000 0.442 308 S N 1.078 116.721 115.700 -0.095 0.000 2.371 308 S HA -0.176 4.286 4.470 -0.013 0.000 0.224 308 S C 1.998 176.526 174.600 -0.121 0.000 1.029 308 S CA 1.268 59.388 58.200 -0.135 0.000 0.978 308 S CB 0.003 63.060 63.200 -0.239 0.000 0.833 308 S HN 0.330 nan 8.310 nan 0.000 0.466 309 E N -0.188 119.924 120.200 -0.147 0.000 2.158 309 E HA 0.003 4.345 4.350 -0.013 0.000 0.191 309 E C 0.976 177.647 176.600 0.118 0.000 0.982 309 E CA 0.014 56.394 56.400 -0.034 0.000 0.823 309 E CB -0.136 29.550 29.700 -0.023 0.000 0.766 309 E HN 0.455 nan 8.360 nan 0.000 0.468 313 N N 1.891 120.647 118.700 0.093 0.000 2.444 313 N HA 0.106 4.838 4.740 -0.013 0.000 0.255 313 N C 0.968 176.445 175.510 -0.056 0.000 1.255 313 N CA 0.259 53.254 53.050 -0.091 0.000 0.933 313 N CB 1.026 39.318 38.487 -0.325 0.000 1.143 313 N HN 0.045 nan 8.380 nan 0.000 0.453 314 K N 1.708 122.033 120.400 -0.126 0.000 2.001 314 K HA -0.225 4.087 4.320 -0.013 0.000 0.214 314 K C 1.839 178.354 176.600 -0.141 0.000 1.050 314 K CA 1.997 58.219 56.287 -0.109 0.000 0.934 314 K CB -0.454 31.973 32.500 -0.121 0.000 0.718 314 K HN 0.668 nan 8.250 nan 0.000 0.443 315 A N 0.786 123.448 122.820 -0.263 0.000 1.915 315 A HA -0.208 4.104 4.320 -0.013 0.000 0.220 315 A C 1.981 179.311 177.584 -0.423 0.000 1.198 315 A CA 1.869 53.639 52.037 -0.445 0.000 0.647 315 A CB -0.784 17.758 19.000 -0.764 0.000 0.825 315 A HN 0.329 nan 8.150 nan 0.000 0.456 316 F N -1.409 118.547 119.950 0.011 0.000 2.582 316 F HA 0.193 4.711 4.527 -0.014 0.000 0.290 316 F C 1.448 177.262 175.800 0.022 0.000 1.115 316 F CA 0.534 58.553 58.000 0.032 0.000 1.445 316 F CB 0.231 39.269 39.000 0.063 0.000 1.126 316 F HN -0.016 nan 8.300 nan 0.000 0.574 317 K N 1.419 121.919 120.400 0.167 0.000 3.387 317 K HA -0.062 4.250 4.320 -0.013 0.000 0.300 317 K C -0.717 175.921 176.600 0.064 0.000 0.980 317 K CA 0.545 56.891 56.287 0.100 0.000 1.098 317 K CB -0.687 31.852 32.500 0.064 0.000 1.227 317 K HN 0.223 nan 8.250 nan 0.000 0.367 318 D N -1.149 119.297 120.400 0.077 0.000 2.510 318 D HA 0.068 4.700 4.640 -0.013 0.000 0.234 318 D C -0.486 175.854 176.300 0.068 0.000 1.178 318 D CA -0.224 53.809 54.000 0.056 0.000 0.816 318 D CB 0.602 41.425 40.800 0.038 0.000 1.143 318 D HN 0.147 nan 8.370 nan 0.000 0.526 319 E N 0.430 120.688 120.200 0.097 0.000 2.299 319 E HA 0.275 4.617 4.350 -0.013 0.000 0.265 319 E C -0.744 175.902 176.600 0.077 0.000 0.911 319 E CA -0.795 55.666 56.400 0.101 0.000 0.789 319 E CB 1.256 31.054 29.700 0.164 0.000 1.246 319 E HN -0.069 nan 8.360 nan 0.000 0.427 320 N N 3.529 122.265 118.700 0.060 0.000 2.400 320 N HA -0.051 4.681 4.740 -0.013 0.000 0.267 320 N C 0.977 176.501 175.510 0.024 0.000 1.208 320 N CA -0.160 52.912 53.050 0.037 0.000 0.951 320 N CB 0.369 38.875 38.487 0.031 0.000 1.227 320 N HN 0.462 nan 8.380 nan 0.000 0.488 321 L N 5.815 127.045 121.223 0.011 0.000 2.034 321 L HA -0.148 4.184 4.340 -0.013 0.000 0.217 321 L C 2.170 179.026 176.870 -0.024 0.000 1.077 321 L CA 2.427 57.258 54.840 -0.015 0.000 0.769 321 L CB -0.946 41.102 42.059 -0.018 0.000 0.890 321 L HN 0.698 nan 8.230 nan 0.000 0.435 322 G N -0.932 107.860 108.800 -0.013 0.000 2.469 322 G HA2 -0.383 3.569 3.960 -0.013 0.000 0.219 322 G HA3 -0.383 3.569 3.960 -0.013 0.000 0.219 322 G C 1.565 176.456 174.900 -0.015 0.000 1.150 322 G CA 0.939 46.030 45.100 -0.015 0.000 0.763 322 G HN 0.487 nan 8.290 nan 0.000 0.561 323 N N 0.339 119.038 118.700 -0.003 0.000 2.080 323 N HA -0.101 4.631 4.740 -0.013 0.000 0.189 323 N C 2.454 177.969 175.510 0.007 0.000 1.036 323 N CA 1.286 54.339 53.050 0.005 0.000 0.846 323 N CB -0.550 37.951 38.487 0.022 0.000 1.015 323 N HN 0.143 nan 8.380 nan 0.000 0.423 324 V N 1.176 121.093 119.914 0.005 0.000 2.278 324 V HA -0.224 3.888 4.120 -0.013 0.000 0.251 324 V C 1.978 178.041 176.094 -0.052 0.000 1.062 324 V CA 1.174 63.462 62.300 -0.020 0.000 1.038 324 V CB -0.471 31.270 31.823 -0.137 0.000 0.646 324 V HN 0.252 nan 8.190 nan 0.000 0.447 325 L N -0.039 121.147 121.223 -0.062 0.000 2.700 325 L HA -0.006 4.326 4.340 -0.013 0.000 0.240 325 L C 1.465 178.319 176.870 -0.028 0.000 1.162 325 L CA 1.399 56.208 54.840 -0.053 0.000 0.874 325 L CB -0.667 41.362 42.059 -0.049 0.000 1.001 325 L HN 0.413 nan 8.230 nan 0.000 0.447 326 Q N -1.572 118.218 119.800 -0.017 0.000 2.115 326 Q HA 0.302 4.634 4.340 -0.013 0.000 0.249 326 Q C 0.280 176.277 176.000 -0.004 0.000 0.830 326 Q CA 0.099 55.895 55.803 -0.012 0.000 1.104 326 Q CB 0.667 29.394 28.738 -0.019 0.000 1.207 326 Q HN 0.384 nan 8.270 nan 0.000 0.464 327 S N -2.022 113.683 115.700 0.009 0.000 2.399 327 S HA 0.466 4.928 4.470 -0.013 0.000 0.198 327 S C 0.962 175.585 174.600 0.039 0.000 1.294 327 S CA -0.133 58.083 58.200 0.026 0.000 1.237 327 S CB 0.605 63.836 63.200 0.052 0.000 1.286 327 S HN 0.373 nan 8.310 nan 0.000 0.404 328 G N 2.413 111.225 108.800 0.020 0.000 2.216 328 G HA2 -0.342 3.610 3.960 -0.013 0.000 0.269 328 G HA3 -0.342 3.610 3.960 -0.013 0.000 0.269 328 G C 0.311 175.249 174.900 0.063 0.000 0.981 328 G CA 0.643 45.761 45.100 0.031 0.000 0.658 328 G HN 1.259 nan 8.290 nan 0.000 0.539 329 I N -2.305 118.308 120.570 0.070 0.000 2.892 329 I HA 0.502 4.664 4.170 -0.013 0.000 0.287 329 I C 0.190 176.368 176.117 0.101 0.000 1.205 329 I CA 0.019 61.381 61.300 0.104 0.000 1.409 329 I CB 0.578 38.640 38.000 0.103 0.000 1.367 329 I HN -0.039 nan 8.210 nan 0.000 0.597 330 K N 6.841 127.328 120.400 0.145 0.000 2.483 330 K HA 0.561 4.873 4.320 -0.013 0.000 0.256 330 K C -1.047 175.624 176.600 0.118 0.000 0.961 330 K CA -0.512 55.861 56.287 0.143 0.000 0.873 330 K CB 1.948 34.551 32.500 0.171 0.000 1.107 330 K HN 0.553 nan 8.250 nan 0.000 0.432 331 I N 3.235 123.826 120.570 0.035 0.000 2.365 331 I HA 0.209 4.371 4.170 -0.013 0.000 0.291 331 I C -0.640 175.445 176.117 -0.053 0.000 1.004 331 I CA -0.684 60.638 61.300 0.037 0.000 1.311 331 I CB 0.405 38.401 38.000 -0.006 0.000 1.401 331 I HN 0.392 nan 8.210 nan 0.000 0.491 332 Y N 4.150 124.490 120.300 0.067 0.000 2.335 332 Y HA 0.462 5.004 4.550 -0.014 0.000 0.338 332 Y C 0.668 176.589 175.900 0.035 0.000 0.977 332 Y CA -0.667 57.471 58.100 0.064 0.000 1.114 332 Y CB 1.887 40.350 38.460 0.005 0.000 1.182 332 Y HN 0.581 nan 8.280 nan 0.000 0.463 333 T N -0.620 114.014 114.554 0.134 0.000 2.905 333 T HA 0.538 4.880 4.350 -0.013 0.000 0.283 333 T C -0.235 174.506 174.700 0.068 0.000 1.031 333 T CA -1.157 61.002 62.100 0.099 0.000 1.002 333 T CB 1.462 70.388 68.868 0.097 0.000 1.200 333 T HN 0.376 nan 8.240 nan 0.000 0.560 337 K N 2.780 123.143 120.400 -0.062 0.000 2.052 337 K HA -0.222 4.090 4.320 -0.013 0.000 0.215 337 K C 0.926 177.555 176.600 0.047 0.000 1.053 337 K CA 2.107 58.396 56.287 0.003 0.000 0.934 337 K CB 0.125 32.620 32.500 -0.008 0.000 0.717 337 K HN 0.404 nan 8.250 nan 0.000 0.450 338 D N 0.005 120.412 120.400 0.012 0.000 2.123 338 D HA -0.118 4.514 4.640 -0.013 0.000 0.200 338 D C 2.097 178.385 176.300 -0.021 0.000 0.976 338 D CA 1.217 55.218 54.000 0.002 0.000 0.831 338 D CB -0.089 40.710 40.800 -0.002 0.000 0.974 338 D HN 0.130 nan 8.370 nan 0.000 0.469 339 V N 1.242 121.132 119.914 -0.040 0.000 2.358 339 V HA -0.248 3.864 4.120 -0.013 0.000 0.246 339 V C 2.587 178.646 176.094 -0.059 0.000 1.047 339 V CA 1.496 63.745 62.300 -0.086 0.000 1.035 339 V CB -0.456 31.278 31.823 -0.149 0.000 0.658 339 V HN 0.072 nan 8.190 nan 0.000 0.452 340 Q N 0.749 120.538 119.800 -0.020 0.000 2.096 340 Q HA -0.228 4.104 4.340 -0.013 0.000 0.204 340 Q C 2.112 178.111 176.000 -0.002 0.000 0.982 340 Q CA 1.957 57.772 55.803 0.021 0.000 0.850 340 Q CB -0.306 28.486 28.738 0.091 0.000 0.901 340 Q HN 0.615 nan 8.270 nan 0.000 0.422 341 K N -1.020 119.371 120.400 -0.014 0.000 2.057 341 K HA -0.091 4.221 4.320 -0.013 0.000 0.207 341 K C 2.204 178.779 176.600 -0.043 0.000 1.049 341 K CA 1.655 57.906 56.287 -0.060 0.000 0.931 341 K CB -0.294 32.172 32.500 -0.056 0.000 0.714 341 K HN 0.193 nan 8.250 nan 0.000 0.440 342 T N 1.963 116.495 114.554 -0.037 0.000 2.622 342 T HA -0.153 4.189 4.350 -0.013 0.000 0.266 342 T C 1.703 176.389 174.700 -0.022 0.000 1.047 342 T CA 1.238 63.316 62.100 -0.035 0.000 1.159 342 T CB -0.328 68.508 68.868 -0.053 0.000 0.863 342 T HN 0.070 nan 8.240 nan 0.000 0.422 343 L N 1.339 122.544 121.223 -0.029 0.000 1.978 343 L HA -0.177 4.155 4.340 -0.013 0.000 0.218 343 L C 2.494 179.377 176.870 0.021 0.000 1.075 343 L CA 2.050 56.885 54.840 -0.009 0.000 0.767 343 L CB -0.994 41.056 42.059 -0.015 0.000 0.890 343 L HN 0.183 nan 8.230 nan 0.000 0.434 344 Q N -0.621 119.184 119.800 0.008 0.000 2.172 344 Q HA -0.185 4.147 4.340 -0.013 0.000 0.200 344 Q C 2.076 178.087 176.000 0.018 0.000 0.964 344 Q CA 1.717 57.530 55.803 0.017 0.000 0.855 344 Q CB -0.544 28.189 28.738 -0.008 0.000 0.918 344 Q HN 0.675 nan 8.270 nan 0.000 0.444 345 N N -0.057 118.643 118.700 0.000 0.000 2.188 345 N HA -0.148 4.584 4.740 -0.013 0.000 0.184 345 N C 0.599 176.125 175.510 0.027 0.000 1.018 345 N CA 1.568 54.617 53.050 -0.002 0.000 0.858 345 N CB -0.013 38.462 38.487 -0.019 0.000 0.989 345 N HN 0.219 nan 8.380 nan 0.000 0.426 346 D N -0.107 120.327 120.400 0.056 0.000 2.183 346 D HA -0.035 4.597 4.640 -0.013 0.000 0.203 346 D C 2.030 178.454 176.300 0.206 0.000 0.969 346 D CA 0.344 54.416 54.000 0.121 0.000 0.842 346 D CB 0.114 41.004 40.800 0.149 0.000 0.957 346 D HN 0.028 nan 8.370 nan 0.000 0.484 347 V N 1.023 121.050 119.914 0.189 0.000 2.343 347 V HA -0.199 3.913 4.120 -0.013 0.000 0.247 347 V C 1.634 177.858 176.094 0.218 0.000 1.051 347 V CA 1.690 64.149 62.300 0.264 0.000 1.036 347 V CB -0.259 31.670 31.823 0.176 0.000 0.654 347 V HN 0.174 nan 8.190 nan 0.000 0.451 348 D N -0.025 120.434 120.400 0.097 0.000 2.123 348 D HA -0.088 4.544 4.640 -0.013 0.000 0.200 348 D C 1.774 178.083 176.300 0.014 0.000 0.976 348 D CA 1.399 55.420 54.000 0.034 0.000 0.831 348 D CB -0.327 40.474 40.800 0.002 0.000 0.974 348 D HN 0.525 nan 8.370 nan 0.000 0.469 349 N N 0.004 118.698 118.700 -0.010 0.000 2.299 349 N HA 0.137 4.869 4.740 -0.013 0.000 0.187 349 N C 1.000 176.406 175.510 -0.173 0.000 1.099 349 N CA -0.134 52.876 53.050 -0.067 0.000 0.867 349 N CB 0.788 39.244 38.487 -0.052 0.000 0.974 349 N HN -0.015 nan 8.380 nan 0.000 0.477 350 G N -0.273 108.349 108.800 -0.297 0.000 2.664 350 G HA2 0.053 4.005 3.960 -0.013 0.000 0.242 350 G HA3 0.053 4.005 3.960 -0.013 0.000 0.242 350 G C 0.168 174.463 174.900 -1.008 0.000 1.225 350 G CA -0.286 44.298 45.100 -0.860 0.000 0.849 350 G HN 0.076 nan 8.290 nan 0.000 0.581 351 S N -0.075 114.962 115.700 -1.105 0.000 2.562 351 S HA 0.225 4.687 4.470 -0.013 0.000 0.246 351 S C 0.214 174.333 174.600 -0.802 0.000 1.056 351 S CA -0.501 57.277 58.200 -0.703 0.000 1.042 351 S CB -0.298 62.672 63.200 -0.384 0.000 0.822 351 S HN 0.562 nan 8.310 nan 0.000 0.465 352 F N -0.758 118.721 119.950 -0.784 0.000 2.708 352 F HA 0.530 5.049 4.527 -0.013 0.000 0.300 352 F C -0.498 174.477 175.800 -1.376 0.000 1.118 352 F CA -1.207 56.144 58.000 -1.083 0.000 1.307 352 F CB -0.421 38.099 39.000 -0.800 0.000 0.986 352 F HN -0.008 nan 8.300 nan 0.000 0.522 353 Y N 1.275 121.271 120.300 -0.507 0.000 2.330 353 Y HA 0.382 4.924 4.550 -0.013 0.000 0.336 353 Y C 1.373 177.110 175.900 -0.271 0.000 1.036 353 Y CA -1.629 56.264 58.100 -0.346 0.000 1.125 353 Y CB 1.458 39.788 38.460 -0.217 0.000 1.194 353 Y HN -0.018 nan 8.280 nan 0.000 0.469 354 K N 1.707 122.142 120.400 0.059 0.000 2.076 354 K HA -0.055 4.257 4.320 -0.013 0.000 0.204 354 K C -0.408 176.277 176.600 0.142 0.000 1.051 354 K CA 1.325 57.715 56.287 0.172 0.000 0.949 354 K CB 0.233 32.960 32.500 0.380 0.000 0.726 354 K HN 0.997 nan 8.250 nan 0.000 0.443 355 N N -2.413 116.389 118.700 0.170 0.000 3.116 355 N HA 0.013 4.745 4.740 -0.013 0.000 0.244 355 N C -0.300 175.245 175.510 0.058 0.000 1.485 355 N CA -0.839 52.273 53.050 0.103 0.000 0.884 355 N CB 0.808 39.356 38.487 0.101 0.000 1.415 355 N HN -0.253 nan 8.380 nan 0.000 0.524 356 K N -1.010 119.397 120.400 0.013 0.000 2.189 356 K HA -0.206 4.106 4.320 -0.013 0.000 0.207 356 K C -0.204 176.380 176.600 -0.025 0.000 1.046 356 K CA 2.086 58.354 56.287 -0.031 0.000 0.928 356 K CB -0.313 32.176 32.500 -0.019 0.000 0.720 356 K HN 0.546 nan 8.250 nan 0.000 0.458 357 D N 0.441 120.872 120.400 0.052 0.000 2.349 357 D HA -0.065 4.567 4.640 -0.013 0.000 0.215 357 D C 0.332 176.668 176.300 0.059 0.000 1.016 357 D CA 0.330 54.384 54.000 0.091 0.000 0.870 357 D CB 0.071 40.969 40.800 0.164 0.000 0.917 357 D HN 0.350 nan 8.370 nan 0.000 0.524 358 Q N 1.207 120.965 119.800 -0.069 0.000 2.311 358 Q HA 0.068 4.400 4.340 -0.013 0.000 0.272 358 Q C -0.346 175.453 176.000 -0.336 0.000 1.012 358 Q CA 0.215 55.715 55.803 -0.506 0.000 0.891 358 Q CB 0.533 29.059 28.738 -0.353 0.000 1.201 358 Q HN 0.114 nan 8.270 nan 0.000 0.391 359 Q N 1.768 121.356 119.800 -0.353 0.000 2.351 359 Q HA 0.731 5.063 4.340 -0.013 0.000 0.273 359 Q C -1.441 174.462 176.000 -0.163 0.000 1.077 359 Q CA -0.926 54.791 55.803 -0.145 0.000 0.843 359 Q CB 2.620 31.393 28.738 0.060 0.000 1.367 359 Q HN 0.496 nan 8.270 nan 0.000 0.449 360 V N -0.547 119.395 119.914 0.047 0.000 3.049 360 V HA 0.894 5.006 4.120 -0.013 0.000 0.309 360 V C -1.444 174.799 176.094 0.247 0.000 1.148 360 V CA -0.346 62.012 62.300 0.096 0.000 0.990 360 V CB 2.340 34.253 31.823 0.150 0.000 1.039 360 V HN 0.859 nan 8.190 nan 0.000 0.430 361 G N 3.239 112.208 108.800 0.282 0.000 2.719 361 G HA2 0.885 4.837 3.960 -0.013 0.000 0.298 361 G HA3 0.885 4.837 3.960 -0.013 0.000 0.298 361 G C -1.142 173.840 174.900 0.137 0.000 1.433 361 G CA -0.014 45.206 45.100 0.199 0.000 1.034 361 G HN 1.457 nan 8.290 nan 0.000 0.517 362 A N 1.449 124.320 122.820 0.085 0.000 2.449 362 A HA 0.933 5.245 4.320 -0.013 0.000 0.302 362 A C -0.429 177.184 177.584 0.049 0.000 1.048 362 A CA -0.673 51.413 52.037 0.080 0.000 0.708 362 A CB 2.090 21.128 19.000 0.063 0.000 1.274 362 A HN 0.754 nan 8.150 nan 0.000 0.410 363 T N 2.185 116.781 114.554 0.070 0.000 2.879 363 T HA 0.557 4.899 4.350 -0.013 0.000 0.290 363 T C -0.738 173.993 174.700 0.050 0.000 0.993 363 T CA -0.032 62.086 62.100 0.029 0.000 0.975 363 T CB 0.709 69.603 68.868 0.042 0.000 0.981 363 T HN 0.459 nan 8.240 nan 0.000 0.439 364 I N 4.206 124.782 120.570 0.010 0.000 2.382 364 I HA 0.437 4.598 4.170 -0.013 0.000 0.286 364 I C -0.494 175.650 176.117 0.045 0.000 1.002 364 I CA -0.708 60.610 61.300 0.030 0.000 1.135 364 I CB 1.187 39.154 38.000 -0.054 0.000 1.288 364 I HN 0.328 nan 8.210 nan 0.000 0.448 365 L N 4.395 125.681 121.223 0.105 0.000 2.334 365 L HA 0.442 4.774 4.340 -0.013 0.000 0.270 365 L C -0.207 176.774 176.870 0.186 0.000 1.018 365 L CA -0.832 54.062 54.840 0.089 0.000 0.811 365 L CB 1.596 43.686 42.059 0.052 0.000 1.271 365 L HN 0.490 nan 8.230 nan 0.000 0.443 366 D N -0.195 120.265 120.400 0.100 0.000 2.338 366 D HA 0.090 4.722 4.640 -0.013 0.000 0.255 366 D C 0.811 177.134 176.300 0.040 0.000 1.237 366 D CA 0.114 54.145 54.000 0.053 0.000 0.883 366 D CB 1.173 41.968 40.800 -0.008 0.000 1.087 366 D HN 0.449 nan 8.370 nan 0.000 0.485 367 S N 3.389 119.125 115.700 0.060 0.000 2.359 367 S HA -0.185 4.277 4.470 -0.013 0.000 0.224 367 S C 1.648 176.291 174.600 0.072 0.000 1.035 367 S CA 1.002 59.266 58.200 0.106 0.000 1.018 367 S CB -0.062 63.239 63.200 0.169 0.000 0.876 367 S HN 0.553 nan 8.310 nan 0.000 0.448 368 K N 0.291 120.717 120.400 0.044 0.000 2.148 368 K HA -0.068 4.244 4.320 -0.013 0.000 0.204 368 K C 2.409 179.034 176.600 0.041 0.000 1.050 368 K CA 1.663 57.977 56.287 0.044 0.000 0.942 368 K CB -0.203 32.314 32.500 0.028 0.000 0.724 368 K HN 0.604 nan 8.250 nan 0.000 0.446 369 T N -4.667 109.905 114.554 0.029 0.000 2.978 369 T HA 0.210 4.552 4.350 -0.013 0.000 0.248 369 T C 1.319 176.041 174.700 0.036 0.000 1.018 369 T CA 0.590 62.719 62.100 0.050 0.000 1.026 369 T CB 0.923 69.821 68.868 0.050 0.000 1.032 369 T HN 0.269 nan 8.240 nan 0.000 0.485 370 G N 0.818 109.600 108.800 -0.031 0.000 2.144 370 G HA2 0.023 3.975 3.960 -0.013 0.000 0.218 370 G HA3 0.023 3.975 3.960 -0.013 0.000 0.218 370 G C 0.380 175.079 174.900 -0.334 0.000 0.988 370 G CA -0.192 44.854 45.100 -0.089 0.000 0.659 370 G HN 1.008 nan 8.290 nan 0.000 0.522 371 G N -0.345 108.217 108.800 -0.397 0.000 2.415 371 G HA2 0.596 4.548 3.960 -0.013 0.000 0.269 371 G HA3 0.596 4.548 3.960 -0.013 0.000 0.269 371 G C 0.097 174.818 174.900 -0.298 0.000 1.209 371 G CA -0.472 44.271 45.100 -0.594 0.000 0.835 371 G HN 0.885 nan 8.290 nan 0.000 0.534 372 L N 3.982 125.019 121.223 -0.310 0.000 2.485 372 L HA 0.195 4.527 4.340 -0.013 0.000 0.279 372 L C 1.494 178.371 176.870 0.012 0.000 1.124 372 L CA 0.074 54.789 54.840 -0.209 0.000 0.888 372 L CB 0.935 42.706 42.059 -0.479 0.000 1.217 372 L HN 0.419 nan 8.230 nan 0.000 0.464 373 V N 2.703 122.638 119.914 0.034 0.000 2.500 373 V HA 0.538 4.650 4.120 -0.013 0.000 0.243 373 V C 0.775 176.914 176.094 0.074 0.000 1.039 373 V CA 0.808 63.147 62.300 0.065 0.000 1.053 373 V CB -0.498 31.390 31.823 0.108 0.000 0.695 373 V HN 0.809 nan 8.190 nan 0.000 0.463 374 A N -0.447 122.410 122.820 0.063 0.000 2.549 374 A HA 0.829 5.141 4.320 -0.013 0.000 0.297 374 A C -1.238 176.362 177.584 0.026 0.000 1.061 374 A CA -0.397 51.692 52.037 0.086 0.000 0.690 374 A CB 2.015 21.015 19.000 0.001 0.000 1.287 374 A HN 0.565 nan 8.150 nan 0.000 0.402 375 I N 0.780 121.375 120.570 0.043 0.000 2.769 375 I HA 0.730 4.892 4.170 -0.013 0.000 0.298 375 I C -0.745 175.348 176.117 -0.041 0.000 1.128 375 I CA -0.314 60.948 61.300 -0.064 0.000 1.031 375 I CB 2.225 40.090 38.000 -0.225 0.000 1.235 375 I HN 0.706 nan 8.210 nan 0.000 0.423 376 S N 3.545 119.206 115.700 -0.064 0.000 2.571 376 S HA 0.572 5.034 4.470 -0.013 0.000 0.284 376 S C 0.335 174.842 174.600 -0.155 0.000 1.128 376 S CA -0.058 58.090 58.200 -0.087 0.000 0.970 376 S CB 1.594 64.791 63.200 -0.005 0.000 1.039 376 S HN 0.878 nan 8.310 nan 0.000 0.485 377 G N 2.002 110.572 108.800 -0.383 0.000 3.042 377 G HA2 0.546 4.498 3.960 -0.013 0.000 0.212 377 G HA3 0.546 4.498 3.960 -0.013 0.000 0.212 377 G C 0.773 175.653 174.900 -0.033 0.000 1.166 377 G CA 0.186 44.992 45.100 -0.491 0.000 0.767 377 G HN 1.470 nan 8.290 nan 0.000 0.546 378 G N -0.321 108.520 108.800 0.069 0.000 2.369 378 G HA2 0.149 4.101 3.960 -0.013 0.000 0.295 378 G HA3 0.149 4.101 3.960 -0.013 0.000 0.295 378 G C -0.910 174.062 174.900 0.121 0.000 1.298 378 G CA -1.280 43.906 45.100 0.143 0.000 0.940 378 G HN 0.291 nan 8.290 nan 0.000 0.536 379 R N 0.746 121.263 120.500 0.027 0.000 2.502 379 R HA 0.249 4.581 4.340 -0.013 0.000 0.292 379 R C 0.115 176.428 176.300 0.023 0.000 0.998 379 R CA 0.541 56.617 56.100 -0.040 0.000 1.056 379 R CB 0.128 30.302 30.300 -0.211 0.000 0.939 379 R HN 0.756 nan 8.270 nan 0.000 0.411 380 D N 1.583 122.003 120.400 0.034 0.000 2.723 380 D HA -0.229 4.403 4.640 -0.013 0.000 0.236 380 D C -0.763 175.578 176.300 0.070 0.000 1.138 380 D CA 0.569 54.586 54.000 0.029 0.000 0.676 380 D CB -1.061 39.726 40.800 -0.022 0.000 1.069 380 D HN 0.542 nan 8.370 nan 0.000 0.430 381 F N 1.116 121.061 119.950 -0.009 0.000 2.578 381 F HA 0.174 4.693 4.527 -0.013 0.000 0.381 381 F C 0.924 176.728 175.800 0.007 0.000 1.069 381 F CA 0.379 58.383 58.000 0.007 0.000 1.231 381 F CB 0.367 39.383 39.000 0.027 0.000 1.086 381 F HN -0.168 nan 8.300 nan 0.000 0.564 382 K N 4.940 124.987 120.400 -0.589 0.000 2.221 382 K HA 0.133 4.445 4.320 -0.013 0.000 0.243 382 K C 0.268 176.346 176.600 -0.870 0.000 0.968 382 K CA -0.923 55.074 56.287 -0.483 0.000 0.846 382 K CB 1.581 33.919 32.500 -0.269 0.000 1.141 382 K HN 0.578 nan 8.250 nan 0.000 0.434 383 D N 0.762 120.923 120.400 -0.398 0.000 2.087 383 D HA -0.114 4.518 4.640 -0.013 0.000 0.210 383 D C 1.405 177.569 176.300 -0.227 0.000 0.973 383 D CA 1.291 55.149 54.000 -0.236 0.000 0.882 383 D CB 0.023 40.825 40.800 0.002 0.000 1.019 383 D HN 0.171 nan 8.370 nan 0.000 0.450 384 V N 0.202 120.039 119.914 -0.127 0.000 3.041 384 V HA -0.079 4.033 4.120 -0.013 0.000 0.260 384 V C 2.452 178.481 176.094 -0.109 0.000 1.105 384 V CA 0.584 62.835 62.300 -0.082 0.000 1.125 384 V CB 0.372 32.169 31.823 -0.044 0.000 0.730 384 V HN 0.124 nan 8.190 nan 0.000 0.479 385 V N 0.249 120.066 119.914 -0.162 0.000 2.548 385 V HA -0.075 4.037 4.120 -0.013 0.000 0.249 385 V C 0.843 176.853 176.094 -0.140 0.000 1.055 385 V CA 1.384 63.603 62.300 -0.135 0.000 1.065 385 V CB -0.424 31.320 31.823 -0.133 0.000 0.681 385 V HN 0.657 nan 8.190 nan 0.000 0.462 386 N N -0.942 117.611 118.700 -0.245 0.000 2.404 386 N HA 0.531 5.263 4.740 -0.013 0.000 0.297 386 N C -0.591 174.929 175.510 0.017 0.000 1.163 386 N CA -0.792 52.165 53.050 -0.155 0.000 0.864 386 N CB 1.306 39.639 38.487 -0.257 0.000 1.247 386 N HN -0.005 nan 8.380 nan 0.000 0.510 387 R N 1.096 121.685 120.500 0.148 0.000 2.265 387 R HA 0.198 4.530 4.340 -0.013 0.000 0.314 387 R C -0.701 175.818 176.300 0.364 0.000 1.053 387 R CA -0.505 55.713 56.100 0.197 0.000 0.931 387 R CB 0.180 30.550 30.300 0.117 0.000 1.024 387 R HN 0.479 nan 8.270 nan 0.000 0.457 388 N N 2.937 121.842 118.700 0.341 0.000 2.399 388 N HA -0.035 4.697 4.740 -0.013 0.000 0.259 388 N C -0.249 175.287 175.510 0.043 0.000 1.160 388 N CA 0.223 53.357 53.050 0.139 0.000 0.946 388 N CB 1.295 39.783 38.487 0.002 0.000 1.156 388 N HN 0.556 nan 8.380 nan 0.000 0.489 389 Q N 2.797 122.626 119.800 0.050 0.000 2.280 389 Q HA 0.328 4.660 4.340 -0.013 0.000 0.202 389 Q C 0.767 176.804 176.000 0.061 0.000 0.903 389 Q CA 0.197 56.048 55.803 0.080 0.000 0.948 389 Q CB 0.274 29.122 28.738 0.184 0.000 1.058 389 Q HN 0.712 nan 8.270 nan 0.000 0.493 390 A N -1.372 121.457 122.820 0.015 0.000 2.229 390 A HA 0.074 4.386 4.320 -0.013 0.000 0.211 390 A C 1.712 179.326 177.584 0.049 0.000 1.193 390 A CA 0.766 52.828 52.037 0.042 0.000 0.879 390 A CB 0.138 19.150 19.000 0.021 0.000 0.911 390 A HN 0.394 nan 8.150 nan 0.000 0.492 391 T N -2.772 111.794 114.554 0.021 0.000 3.040 391 T HA 0.152 4.494 4.350 -0.013 0.000 0.250 391 T C -0.086 174.572 174.700 -0.070 0.000 1.058 391 T CA -0.065 62.046 62.100 0.019 0.000 0.988 391 T CB -0.044 68.837 68.868 0.022 0.000 0.993 391 T HN 0.088 nan 8.240 nan 0.000 0.519 392 D N 3.740 124.047 120.400 -0.155 0.000 2.304 392 D HA 0.351 4.983 4.640 -0.013 0.000 0.247 392 D C -2.384 173.573 176.300 -0.573 0.000 1.089 392 D CA -1.871 51.946 54.000 -0.305 0.000 0.910 392 D CB 1.388 41.999 40.800 -0.315 0.000 1.199 392 D HN 0.184 nan 8.370 nan 0.000 0.426 393 P HA 0.185 nan 4.420 nan 0.000 0.278 393 P C -0.745 176.130 177.300 -0.708 0.000 1.238 393 P CA -0.069 62.763 63.100 -0.448 0.000 0.794 393 P CB 1.074 32.611 31.700 -0.271 0.000 0.955 394 H N 0.125 119.159 119.070 -0.061 0.000 2.961 394 H HA 0.392 4.940 4.556 -0.014 0.000 0.371 394 H C -2.459 173.007 175.328 0.231 0.000 1.190 394 H CA -2.079 53.965 56.048 -0.006 0.000 1.138 394 H CB 1.171 30.740 29.762 -0.321 0.000 1.816 394 H HN 0.187 nan 8.280 nan 0.000 0.551 395 P HA -0.033 nan 4.420 nan 0.000 0.266 395 P C 0.974 178.583 177.300 0.515 0.000 1.195 395 P CA 0.421 63.718 63.100 0.329 0.000 0.768 395 P CB 0.740 32.611 31.700 0.285 0.000 0.838 396 T N -0.707 113.992 114.554 0.241 0.000 3.014 396 T HA 0.328 4.669 4.350 -0.013 0.000 0.250 396 T C 1.118 175.754 174.700 -0.107 0.000 1.060 396 T CA 0.506 62.548 62.100 -0.096 0.000 1.040 396 T CB -0.797 67.992 68.868 -0.132 0.000 0.971 396 T HN 0.616 nan 8.240 nan 0.000 0.497 397 G N 1.742 110.606 108.800 0.107 0.000 2.582 397 G HA2 -0.322 3.630 3.960 -0.013 0.000 0.288 397 G HA3 -0.322 3.630 3.960 -0.013 0.000 0.288 397 G C 0.879 175.805 174.900 0.044 0.000 1.247 397 G CA 0.295 45.460 45.100 0.108 0.000 0.972 397 G HN 0.671 nan 8.290 nan 0.000 0.557 398 S N 0.532 116.258 115.700 0.043 0.000 2.603 398 S HA 0.113 4.575 4.470 -0.013 0.000 0.229 398 S C 2.316 176.928 174.600 0.020 0.000 0.972 398 S CA 1.275 59.496 58.200 0.034 0.000 0.935 398 S CB -0.053 63.171 63.200 0.039 0.000 0.769 398 S HN 0.753 nan 8.310 nan 0.000 0.536 399 S N 1.977 117.662 115.700 -0.025 0.000 2.440 399 S HA 0.017 4.479 4.470 -0.013 0.000 0.238 399 S C 1.330 176.027 174.600 0.162 0.000 1.010 399 S CA 0.887 59.103 58.200 0.026 0.000 0.972 399 S CB -0.265 62.820 63.200 -0.190 0.000 0.774 399 S HN 0.532 nan 8.310 nan 0.000 0.501 400 L N 0.269 121.565 121.223 0.122 0.000 2.607 400 L HA 0.221 4.553 4.340 -0.013 0.000 0.228 400 L C 1.782 178.695 176.870 0.071 0.000 1.123 400 L CA 0.091 55.060 54.840 0.215 0.000 0.890 400 L CB -0.189 42.010 42.059 0.233 0.000 1.103 400 L HN 0.158 nan 8.230 nan 0.000 0.468 401 K N 0.905 121.317 120.400 0.020 0.000 2.152 401 K HA -0.149 4.163 4.320 -0.013 0.000 0.206 401 K C -0.629 175.983 176.600 0.019 0.000 1.048 401 K CA 1.321 57.624 56.287 0.026 0.000 0.933 401 K CB -0.748 31.827 32.500 0.125 0.000 0.721 401 K HN 0.283 nan 8.250 nan 0.000 0.447 402 P HA -0.104 nan 4.420 nan 0.000 0.221 402 P C 0.671 177.767 177.300 -0.340 0.000 1.150 402 P CA 1.182 64.080 63.100 -0.336 0.000 0.800 402 P CB 0.086 31.332 31.700 -0.755 0.000 0.787 403 F N -1.856 118.099 119.950 0.008 0.000 2.437 403 F HA 0.169 4.690 4.527 -0.011 0.000 0.288 403 F C 1.910 177.754 175.800 0.074 0.000 1.085 403 F CA 0.380 58.430 58.000 0.082 0.000 1.430 403 F CB -0.415 38.574 39.000 -0.019 0.000 1.120 403 F HN -0.292 nan 8.300 nan 0.000 0.556 404 L N -1.008 120.310 121.223 0.158 0.000 2.616 404 L HA 0.339 4.671 4.340 -0.013 0.000 0.229 404 L C 1.549 178.426 176.870 0.011 0.000 1.110 404 L CA 0.367 55.255 54.840 0.080 0.000 0.884 404 L CB -0.041 42.028 42.059 0.015 0.000 1.115 404 L HN 0.150 nan 8.230 nan 0.000 0.481 405 A N -1.406 121.343 122.820 -0.118 0.000 1.922 405 A HA 0.122 4.434 4.320 -0.013 0.000 0.192 405 A C 1.487 178.854 177.584 -0.360 0.000 2.007 405 A CA 0.025 51.902 52.037 -0.266 0.000 1.054 405 A CB -0.466 18.241 19.000 -0.488 0.000 1.106 405 A HN 0.099 nan 8.150 nan 0.000 0.639 406 Y N 1.213 121.445 120.300 -0.113 0.000 2.263 406 Y HA 0.062 4.605 4.550 -0.012 0.000 0.292 406 Y C 2.707 178.470 175.900 -0.228 0.000 1.130 406 Y CA 0.914 58.939 58.100 -0.126 0.000 1.179 406 Y CB -0.837 37.596 38.460 -0.046 0.000 0.998 406 Y HN 0.374 nan 8.280 nan 0.000 0.532 407 G N 0.665 109.386 108.800 -0.131 0.000 2.433 407 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.216 407 G HA3 -0.201 3.751 3.960 -0.013 0.000 0.216 407 G C -0.600 173.898 174.900 -0.671 0.000 1.186 407 G CA 0.899 45.836 45.100 -0.272 0.000 0.779 407 G HN 0.273 nan 8.290 nan 0.000 0.543 408 P HA -0.051 nan 4.420 nan 0.000 0.216 408 P C 2.187 179.131 177.300 -0.595 0.000 1.150 408 P CA 1.961 64.499 63.100 -0.937 0.000 0.837 408 P CB -0.167 31.124 31.700 -0.681 0.000 0.786 409 A N -0.608 121.843 122.820 -0.616 0.000 1.883 409 A HA -0.207 4.105 4.320 -0.013 0.000 0.217 409 A C 2.214 179.401 177.584 -0.661 0.000 1.186 409 A CA 1.702 53.194 52.037 -0.908 0.000 0.624 409 A CB -1.680 16.452 19.000 -1.447 0.000 0.822 409 A HN 0.134 nan 8.150 nan 0.000 0.444 410 I N -0.906 119.468 120.570 -0.327 0.000 2.252 410 I HA -0.205 3.957 4.170 -0.013 0.000 0.245 410 I C 2.521 178.690 176.117 0.086 0.000 1.102 410 I CA 1.661 62.934 61.300 -0.044 0.000 1.385 410 I CB -0.239 37.817 38.000 0.092 0.000 1.064 410 I HN 0.417 nan 8.210 nan 0.000 0.414 411 E N 1.347 121.538 120.200 -0.015 0.000 2.077 411 E HA -0.100 4.242 4.350 -0.013 0.000 0.193 411 E C 0.773 177.432 176.600 0.098 0.000 0.989 411 E CA 1.131 57.584 56.400 0.088 0.000 0.800 411 E CB 0.097 29.801 29.700 0.006 0.000 0.746 411 E HN 0.402 nan 8.360 nan 0.000 0.452 415 W N 1.974 123.258 121.300 -0.028 0.000 2.181 415 W HA 0.339 4.998 4.660 -0.002 0.000 0.335 415 W C 0.966 177.512 176.519 0.044 0.000 1.310 415 W CA -0.891 56.451 57.345 -0.005 0.000 1.226 415 W CB 0.005 29.354 29.460 -0.187 0.000 1.155 415 W HN 0.259 nan 8.180 nan 0.000 0.565 416 A N 1.939 124.931 122.820 0.287 0.000 2.366 416 A HA 0.264 4.576 4.320 -0.013 0.000 0.249 416 A C 1.502 179.209 177.584 0.205 0.000 1.084 416 A CA 0.455 52.603 52.037 0.187 0.000 0.794 416 A CB 0.041 19.108 19.000 0.111 0.000 1.034 416 A HN 0.751 nan 8.150 nan 0.000 0.491 417 T N -1.020 113.616 114.554 0.137 0.000 2.881 417 T HA -0.174 4.167 4.350 -0.013 0.000 0.270 417 T C 1.318 176.080 174.700 0.103 0.000 1.068 417 T CA 1.658 63.827 62.100 0.115 0.000 1.131 417 T CB -0.574 68.312 68.868 0.029 0.000 0.871 417 T HN 0.680 nan 8.240 nan 0.000 0.479 418 N N 0.802 119.541 118.700 0.066 0.000 2.430 418 N HA -0.126 4.606 4.740 -0.013 0.000 0.186 418 N C 0.436 175.964 175.510 0.030 0.000 1.032 418 N CA 0.295 53.365 53.050 0.034 0.000 0.893 418 N CB -0.319 38.170 38.487 0.004 0.000 0.957 418 N HN 0.657 nan 8.380 nan 0.000 0.442 419 H N 0.286 119.330 119.070 -0.043 0.000 2.964 419 H HA 0.206 4.757 4.556 -0.008 0.000 0.328 419 H C -0.242 174.979 175.328 -0.179 0.000 1.030 419 H CA -0.147 55.791 56.048 -0.184 0.000 1.445 419 H CB 0.586 30.162 29.762 -0.311 0.000 1.449 419 H HN 0.065 nan 8.280 nan 0.000 0.581 420 A N 6.268 128.801 122.820 -0.477 0.000 2.320 420 A HA 0.463 4.775 4.320 -0.013 0.000 0.287 420 A C -0.461 177.009 177.584 -0.190 0.000 1.181 420 A CA -0.543 51.341 52.037 -0.255 0.000 0.831 420 A CB 0.162 19.009 19.000 -0.255 0.000 1.102 420 A HN 0.748 nan 8.150 nan 0.000 0.513 421 I N 1.463 122.021 120.570 -0.020 0.000 2.509 421 I HA 0.244 4.405 4.170 -0.013 0.000 0.293 421 I C -0.133 175.987 176.117 0.006 0.000 1.020 421 I CA -0.752 60.560 61.300 0.020 0.000 1.088 421 I CB 2.194 40.273 38.000 0.133 0.000 1.267 421 I HN 0.782 nan 8.210 nan 0.000 0.430 422 Q N 4.439 124.222 119.800 -0.029 0.000 2.296 422 Q HA 0.130 4.462 4.340 -0.013 0.000 0.262 422 Q C -0.889 175.078 176.000 -0.055 0.000 0.981 422 Q CA 0.129 55.906 55.803 -0.043 0.000 0.905 422 Q CB 0.828 29.533 28.738 -0.056 0.000 1.186 422 Q HN 0.450 nan 8.270 nan 0.000 0.399 423 D N 2.781 123.154 120.400 -0.044 0.000 2.283 423 D HA 0.303 4.935 4.640 -0.013 0.000 0.248 423 D C -0.864 175.379 176.300 -0.095 0.000 1.072 423 D CA -0.184 53.775 54.000 -0.068 0.000 0.929 423 D CB 0.943 41.703 40.800 -0.067 0.000 1.182 423 D HN 0.591 nan 8.370 nan 0.000 0.433 424 E N -0.707 119.436 120.200 -0.096 0.000 2.378 424 E HA 0.332 4.674 4.350 -0.013 0.000 0.265 424 E C 0.180 176.741 176.600 -0.066 0.000 0.932 424 E CA -0.551 55.812 56.400 -0.062 0.000 0.795 424 E CB 1.596 31.292 29.700 -0.006 0.000 1.296 424 E HN 0.269 nan 8.360 nan 0.000 0.438 425 S N -0.673 114.997 115.700 -0.051 0.000 2.501 425 S HA 0.175 4.637 4.470 -0.013 0.000 0.220 425 S C 0.209 174.814 174.600 0.007 0.000 0.997 425 S CA -0.018 58.148 58.200 -0.057 0.000 0.919 425 S CB 0.235 63.391 63.200 -0.073 0.000 0.778 425 S HN 0.198 nan 8.310 nan 0.000 0.523 426 S N -0.239 115.496 115.700 0.059 0.000 2.546 426 S HA 0.577 5.039 4.470 -0.013 0.000 0.272 426 S C -1.730 173.008 174.600 0.229 0.000 1.140 426 S CA -0.725 57.545 58.200 0.116 0.000 0.920 426 S CB 1.485 64.726 63.200 0.069 0.000 1.083 426 S HN 0.468 nan 8.310 nan 0.000 0.476 427 Y N 1.564 121.929 120.300 0.108 0.000 2.442 427 Y HA 0.397 4.941 4.550 -0.010 0.000 0.344 427 Y C -0.833 175.180 175.900 0.188 0.000 0.976 427 Y CA -0.739 57.440 58.100 0.132 0.000 1.040 427 Y CB 1.234 39.776 38.460 0.137 0.000 1.228 427 Y HN 0.498 nan 8.280 nan 0.000 0.451 428 Q N 5.027 124.619 119.800 -0.347 0.000 2.303 428 Q HA 0.455 4.787 4.340 -0.013 0.000 0.257 428 Q C -1.373 174.383 176.000 -0.407 0.000 0.941 428 Q CA -0.591 55.057 55.803 -0.259 0.000 0.931 428 Q CB 2.280 30.923 28.738 -0.158 0.000 1.215 428 Q HN 0.472 nan 8.270 nan 0.000 0.437 429 V N 3.673 123.554 119.914 -0.056 0.000 2.588 429 V HA 0.175 4.287 4.120 -0.013 0.000 0.304 429 V C 0.011 176.179 176.094 0.122 0.000 1.042 429 V CA -0.485 61.834 62.300 0.031 0.000 0.877 429 V CB 1.856 33.772 31.823 0.155 0.000 0.996 429 V HN 0.826 nan 8.190 nan 0.000 0.425 430 D N 4.039 124.489 120.400 0.083 0.000 4.372 430 D HA -0.222 4.410 4.640 -0.013 0.000 0.169 430 D C 1.204 177.530 176.300 0.044 0.000 0.680 430 D CA 2.303 56.349 54.000 0.077 0.000 1.152 430 D CB -1.087 39.784 40.800 0.118 0.000 0.585 430 D HN 1.009 nan 8.370 nan 0.000 0.493 431 G N -0.372 108.457 108.800 0.049 0.000 4.637 431 G HA2 0.532 4.484 3.960 -0.013 0.000 0.294 431 G HA3 0.532 4.484 3.960 -0.013 0.000 0.294 431 G C -0.707 174.186 174.900 -0.012 0.000 1.215 431 G CA 0.508 45.616 45.100 0.014 0.000 0.943 431 G HN 0.308 nan 8.290 nan 0.000 0.572 432 S N -0.698 114.991 115.700 -0.019 0.000 2.550 432 S HA 0.588 5.050 4.470 -0.013 0.000 0.270 432 S C -0.531 173.962 174.600 -0.178 0.000 1.145 432 S CA -0.574 57.547 58.200 -0.131 0.000 0.852 432 S CB 1.931 65.007 63.200 -0.207 0.000 1.119 432 S HN 0.113 nan 8.310 nan 0.000 0.465 433 T N 2.497 116.883 114.554 -0.278 0.000 2.845 433 T HA 0.639 4.981 4.350 -0.013 0.000 0.288 433 T C -0.920 173.526 174.700 -0.423 0.000 0.980 433 T CA 0.026 62.007 62.100 -0.199 0.000 1.071 433 T CB -0.041 68.756 68.868 -0.119 0.000 0.941 433 T HN 0.351 nan 8.240 nan 0.000 0.487 434 F N 1.370 121.354 119.950 0.056 0.000 2.561 434 F HA 0.670 5.189 4.527 -0.013 0.000 0.321 434 F C 0.760 176.616 175.800 0.094 0.000 1.065 434 F CA -1.169 56.882 58.000 0.085 0.000 0.934 434 F CB 1.944 41.013 39.000 0.115 0.000 1.215 434 F HN 0.203 nan 8.300 nan 0.000 0.471 435 R N 0.863 121.532 120.500 0.282 0.000 2.808 435 R HA 0.375 4.707 4.340 -0.013 0.000 0.272 435 R C -1.090 175.321 176.300 0.186 0.000 0.995 435 R CA -1.308 54.894 56.100 0.170 0.000 0.917 435 R CB 1.914 32.262 30.300 0.080 0.000 1.217 435 R HN 0.549 nan 8.270 nan 0.000 0.471 436 N N 0.870 119.650 118.700 0.134 0.000 2.444 436 N HA -0.059 4.673 4.740 -0.013 0.000 0.255 436 N C 0.765 176.398 175.510 0.204 0.000 1.255 436 N CA 0.221 53.380 53.050 0.182 0.000 0.933 436 N CB 0.372 38.933 38.487 0.124 0.000 1.143 436 N HN 0.569 nan 8.380 nan 0.000 0.453 437 Y N 1.532 121.934 120.300 0.171 0.000 2.081 437 Y HA -0.261 4.280 4.550 -0.014 0.000 0.280 437 Y C 1.804 177.778 175.900 0.124 0.000 1.163 437 Y CA 2.148 60.341 58.100 0.154 0.000 1.135 437 Y CB -0.100 38.462 38.460 0.170 0.000 0.970 437 Y HN 0.617 nan 8.280 nan 0.000 0.498 438 D N -2.318 118.213 120.400 0.219 0.000 2.363 438 D HA -0.110 4.522 4.640 -0.013 0.000 0.226 438 D C 1.283 177.580 176.300 -0.005 0.000 1.020 438 D CA 1.311 55.368 54.000 0.096 0.000 0.892 438 D CB -0.431 40.508 40.800 0.232 0.000 0.900 438 D HN 0.444 nan 8.370 nan 0.000 0.531 439 T N -1.305 113.238 114.554 -0.018 0.000 6.974 439 T HA -0.164 4.178 4.350 -0.013 0.000 0.287 439 T C 0.300 174.943 174.700 -0.095 0.000 2.146 439 T CA 1.094 63.164 62.100 -0.051 0.000 3.451 439 T CB -0.716 68.112 68.868 -0.066 0.000 1.630 439 T HN 0.220 nan 8.240 nan 0.000 1.173 440 K N 1.356 121.660 120.400 -0.159 0.000 2.106 440 K HA 0.666 4.978 4.320 -0.013 0.000 0.246 440 K C 0.126 176.418 176.600 -0.512 0.000 0.987 440 K CA -0.281 55.832 56.287 -0.290 0.000 0.904 440 K CB 1.657 33.983 32.500 -0.290 0.000 1.071 440 K HN 0.228 nan 8.250 nan 0.000 0.453 441 S N -0.012 115.412 115.700 -0.461 0.000 2.541 441 S HA 0.258 4.720 4.470 -0.013 0.000 0.283 441 S C -0.213 174.012 174.600 -0.624 0.000 1.196 441 S CA -0.409 57.497 58.200 -0.491 0.000 1.062 441 S CB 0.262 63.320 63.200 -0.237 0.000 1.009 441 S HN 0.565 nan 8.310 nan 0.000 0.502 442 H N 2.584 121.505 119.070 -0.248 0.000 2.486 442 H HA 0.466 5.014 4.556 -0.015 0.000 0.284 442 H C 1.195 176.440 175.328 -0.139 0.000 1.103 442 H CA 0.241 56.156 56.048 -0.221 0.000 1.089 442 H CB 0.182 29.751 29.762 -0.323 0.000 1.603 442 H HN 1.012 nan 8.280 nan 0.000 0.557 443 G N 0.430 109.197 108.800 -0.055 0.000 2.593 443 G HA2 -0.290 3.662 3.960 -0.013 0.000 0.237 443 G HA3 -0.290 3.662 3.960 -0.013 0.000 0.237 443 G C -0.153 174.736 174.900 -0.019 0.000 1.312 443 G CA -0.366 44.710 45.100 -0.039 0.000 0.896 443 G HN 0.285 nan 8.290 nan 0.000 0.574 444 T N 1.224 115.766 114.554 -0.019 0.000 2.761 444 T HA 0.511 4.853 4.350 -0.013 0.000 0.296 444 T C 0.643 175.352 174.700 0.014 0.000 0.934 444 T CA 0.416 62.508 62.100 -0.013 0.000 1.091 444 T CB 0.793 69.639 68.868 -0.037 0.000 0.896 444 T HN 1.821 nan 8.240 nan 0.000 0.515 445 V N 1.303 121.247 119.914 0.050 0.000 2.769 445 V HA 0.841 4.953 4.120 -0.013 0.000 0.312 445 V C 0.246 176.387 176.094 0.077 0.000 1.061 445 V CA -1.233 61.121 62.300 0.090 0.000 0.931 445 V CB 1.837 33.779 31.823 0.197 0.000 1.010 445 V HN 0.884 nan 8.190 nan 0.000 0.433 446 S N 3.506 119.249 115.700 0.072 0.000 2.585 446 S HA 0.305 4.767 4.470 -0.013 0.000 0.273 446 S C 1.204 175.856 174.600 0.086 0.000 1.339 446 S CA 0.062 58.310 58.200 0.080 0.000 1.028 446 S CB 0.637 63.901 63.200 0.106 0.000 0.906 446 S HN 1.446 nan 8.310 nan 0.000 0.528 447 I N -1.066 119.567 120.570 0.105 0.000 2.614 447 I HA -0.044 4.118 4.170 -0.013 0.000 0.258 447 I C 2.035 178.071 176.117 -0.135 0.000 1.189 447 I CA 0.902 62.200 61.300 -0.003 0.000 1.462 447 I CB -0.549 37.538 38.000 0.146 0.000 1.092 447 I HN 0.794 nan 8.210 nan 0.000 0.442 448 Y N 2.565 122.794 120.300 -0.119 0.000 2.049 448 Y HA -0.321 4.221 4.550 -0.014 0.000 0.277 448 Y C 2.286 178.084 175.900 -0.170 0.000 1.143 448 Y CA 2.135 60.156 58.100 -0.132 0.000 1.115 448 Y CB -0.149 38.271 38.460 -0.066 0.000 0.975 448 Y HN 0.145 nan 8.280 nan 0.000 0.487 449 D N 0.123 120.396 120.400 -0.211 0.000 2.144 449 D HA -0.171 4.461 4.640 -0.013 0.000 0.199 449 D C 2.123 178.148 176.300 -0.459 0.000 0.984 449 D CA 1.414 55.212 54.000 -0.338 0.000 0.834 449 D CB -0.493 40.242 40.800 -0.108 0.000 0.955 449 D HN 0.510 nan 8.370 nan 0.000 0.465 450 A N 0.097 122.738 122.820 -0.300 0.000 2.014 450 A HA -0.056 4.256 4.320 -0.013 0.000 0.218 450 A C 2.039 179.384 177.584 -0.399 0.000 1.163 450 A CA 0.595 52.458 52.037 -0.290 0.000 0.652 450 A CB -0.296 18.786 19.000 0.137 0.000 0.808 450 A HN 0.193 nan 8.150 nan 0.000 0.449 451 L N 0.613 121.530 121.223 -0.510 0.000 2.049 451 L HA -0.030 4.302 4.340 -0.013 0.000 0.203 451 L C 2.609 179.246 176.870 -0.389 0.000 1.074 451 L CA 2.234 56.791 54.840 -0.472 0.000 0.749 451 L CB -0.631 41.100 42.059 -0.548 0.000 0.907 451 L HN 0.557 nan 8.230 nan 0.000 0.439 452 R N 0.035 120.256 120.500 -0.466 0.000 2.148 452 R HA -0.145 4.187 4.340 -0.013 0.000 0.227 452 R C 1.323 177.379 176.300 -0.408 0.000 1.103 452 R CA 1.511 57.351 56.100 -0.434 0.000 0.983 452 R CB -0.593 29.376 30.300 -0.551 0.000 0.874 452 R HN 0.690 nan 8.270 nan 0.000 0.451 453 Q N 0.860 120.344 119.800 -0.526 0.000 2.188 453 Q HA 0.150 4.482 4.340 -0.013 0.000 0.212 453 Q C -0.550 175.092 176.000 -0.597 0.000 0.846 453 Q CA 0.072 55.565 55.803 -0.516 0.000 0.989 453 Q CB 0.608 29.052 28.738 -0.491 0.000 1.114 453 Q HN 0.221 nan 8.270 nan 0.000 0.488 454 S N 0.489 115.906 115.700 -0.472 0.000 3.391 454 S HA -0.140 4.322 4.470 -0.013 0.000 0.458 454 S C -0.824 173.765 174.600 -0.017 0.000 0.812 454 S CA -0.024 58.056 58.200 -0.200 0.000 1.366 454 S CB -1.145 61.988 63.200 -0.112 0.000 0.943 454 S HN 0.458 nan 8.310 nan 0.000 0.680 455 F N 3.881 123.863 119.950 0.053 0.000 2.450 455 F HA 0.546 5.062 4.527 -0.018 0.000 0.332 455 F C 1.491 177.367 175.800 0.128 0.000 1.093 455 F CA -1.730 56.330 58.000 0.100 0.000 1.003 455 F CB 1.077 40.135 39.000 0.098 0.000 1.151 455 F HN 0.302 nan 8.300 nan 0.000 0.474 456 N N 1.865 120.765 118.700 0.334 0.000 2.132 456 N HA -0.048 4.684 4.740 -0.013 0.000 0.187 456 N C 2.091 177.696 175.510 0.158 0.000 1.038 456 N CA 1.261 54.434 53.050 0.204 0.000 0.846 456 N CB -0.094 38.513 38.487 0.200 0.000 1.012 456 N HN 0.562 nan 8.380 nan 0.000 0.429 457 I N 1.518 122.186 120.570 0.164 0.000 2.226 457 I HA -0.174 3.988 4.170 -0.013 0.000 0.245 457 I C -0.793 175.360 176.117 0.060 0.000 1.100 457 I CA 1.231 62.592 61.300 0.101 0.000 1.374 457 I CB -1.212 36.825 38.000 0.061 0.000 1.057 457 I HN 0.113 nan 8.210 nan 0.000 0.413 458 P HA -0.072 nan 4.420 nan 0.000 0.221 458 P C 1.405 178.799 177.300 0.156 0.000 1.150 458 P CA 1.302 64.501 63.100 0.165 0.000 0.800 458 P CB -0.009 31.871 31.700 0.299 0.000 0.787 459 A N -0.091 122.813 122.820 0.140 0.000 1.902 459 A HA -0.155 4.157 4.320 -0.013 0.000 0.217 459 A C 2.218 179.745 177.584 -0.095 0.000 1.181 459 A CA 1.345 53.316 52.037 -0.110 0.000 0.623 459 A CB -1.654 17.337 19.000 -0.016 0.000 0.818 459 A HN 0.114 nan 8.150 nan 0.000 0.443 460 L N -0.760 120.460 121.223 -0.006 0.000 2.083 460 L HA -0.210 4.122 4.340 -0.013 0.000 0.209 460 L C 2.642 179.660 176.870 0.247 0.000 1.083 460 L CA 1.622 56.520 54.840 0.097 0.000 0.752 460 L CB -0.426 41.683 42.059 0.083 0.000 0.899 460 L HN 0.390 nan 8.230 nan 0.000 0.433 461 K N -0.100 120.374 120.400 0.123 0.000 2.025 461 K HA -0.133 4.178 4.320 -0.013 0.000 0.207 461 K C 2.246 178.939 176.600 0.156 0.000 1.049 461 K CA 1.292 57.649 56.287 0.116 0.000 0.933 461 K CB -0.228 32.271 32.500 -0.002 0.000 0.714 461 K HN 0.261 nan 8.250 nan 0.000 0.438 462 A N 1.194 124.087 122.820 0.122 0.000 1.892 462 A HA -0.227 4.085 4.320 -0.013 0.000 0.218 462 A C 1.938 179.512 177.584 -0.017 0.000 1.188 462 A CA 1.705 53.800 52.037 0.095 0.000 0.631 462 A CB -1.071 17.831 19.000 -0.164 0.000 0.822 462 A HN 0.611 nan 8.150 nan 0.000 0.447 463 W N 0.582 121.753 121.300 -0.215 0.000 2.315 463 W HA -0.272 4.379 4.660 -0.016 0.000 0.323 463 W C 2.381 178.833 176.519 -0.113 0.000 1.233 463 W CA 2.334 59.566 57.345 -0.188 0.000 1.267 463 W CB -0.654 28.706 29.460 -0.167 0.000 1.160 463 W HN 0.471 nan 8.180 nan 0.000 0.474 464 Q N -0.397 119.359 119.800 -0.073 0.000 2.152 464 Q HA -0.251 4.081 4.340 -0.013 0.000 0.206 464 Q C 2.439 178.313 176.000 -0.209 0.000 0.985 464 Q CA 2.085 57.709 55.803 -0.298 0.000 0.863 464 Q CB -0.745 27.995 28.738 0.003 0.000 0.904 464 Q HN 0.273 nan 8.270 nan 0.000 0.422 465 S N -0.421 115.242 115.700 -0.061 0.000 2.402 465 S HA -0.101 4.361 4.470 -0.013 0.000 0.229 465 S C 1.938 176.459 174.600 -0.131 0.000 1.021 465 S CA 0.723 58.920 58.200 -0.005 0.000 0.974 465 S CB 0.002 63.331 63.200 0.215 0.000 0.800 465 S HN 0.184 nan 8.310 nan 0.000 0.484 466 V N 1.696 121.462 119.914 -0.247 0.000 2.295 466 V HA -0.166 3.946 4.120 -0.013 0.000 0.246 466 V C 2.293 178.224 176.094 -0.271 0.000 1.049 466 V CA 1.728 63.846 62.300 -0.303 0.000 1.024 466 V CB -0.549 31.077 31.823 -0.329 0.000 0.648 466 V HN 0.436 nan 8.190 nan 0.000 0.447 467 K N -0.312 119.875 120.400 -0.356 0.000 2.152 467 K HA -0.255 4.057 4.320 -0.013 0.000 0.206 467 K C 2.230 178.701 176.600 -0.215 0.000 1.048 467 K CA 1.623 57.712 56.287 -0.331 0.000 0.933 467 K CB -0.140 32.054 32.500 -0.511 0.000 0.721 467 K HN 0.461 nan 8.250 nan 0.000 0.447 468 Q N 0.191 119.883 119.800 -0.180 0.000 2.331 468 Q HA -0.040 4.292 4.340 -0.013 0.000 0.203 468 Q C 0.683 176.638 176.000 -0.075 0.000 0.944 468 Q CA 1.135 56.874 55.803 -0.107 0.000 0.892 468 Q CB 0.357 29.053 28.738 -0.071 0.000 0.983 468 Q HN 0.247 nan 8.270 nan 0.000 0.482 469 N N -1.904 116.741 118.700 -0.091 0.000 2.297 469 N HA 0.212 4.944 4.740 -0.013 0.000 0.208 469 N C 0.222 175.682 175.510 -0.083 0.000 1.176 469 N CA 0.666 53.676 53.050 -0.067 0.000 0.882 469 N CB 0.992 39.448 38.487 -0.051 0.000 1.134 469 N HN 0.140 nan 8.380 nan 0.000 0.489 470 A N -0.152 122.600 122.820 -0.115 0.000 2.419 470 A HA 0.687 4.999 4.320 -0.013 0.000 0.233 470 A C 0.697 178.229 177.584 -0.088 0.000 1.217 470 A CA 0.346 52.321 52.037 -0.103 0.000 0.944 470 A CB 0.185 19.104 19.000 -0.135 0.000 1.025 470 A HN 0.230 nan 8.150 nan 0.000 0.524 471 G N -0.274 108.468 108.800 -0.097 0.000 2.617 471 G HA2 -0.092 3.860 3.960 -0.013 0.000 0.686 471 G HA3 -0.092 3.860 3.960 -0.013 0.000 0.686 471 G C -0.208 174.624 174.900 -0.113 0.000 1.214 471 G CA -0.213 44.834 45.100 -0.087 0.000 0.796 471 G HN 0.100 nan 8.290 nan 0.000 0.654 472 N N 0.041 118.678 118.700 -0.104 0.000 2.520 472 N HA 0.030 4.762 4.740 -0.013 0.000 0.185 472 N C 1.600 177.063 175.510 -0.080 0.000 1.068 472 N CA 1.634 54.612 53.050 -0.120 0.000 0.911 472 N CB 0.020 38.449 38.487 -0.096 0.000 0.961 472 N HN 0.829 nan 8.380 nan 0.000 0.446 473 D N -1.558 118.810 120.400 -0.052 0.000 2.368 473 D HA 0.245 4.877 4.640 -0.013 0.000 0.218 473 D C 1.315 177.606 176.300 -0.017 0.000 1.112 473 D CA -0.150 53.837 54.000 -0.022 0.000 0.834 473 D CB 0.071 40.865 40.800 -0.009 0.000 0.953 473 D HN 0.052 nan 8.370 nan 0.000 0.505 474 A N 1.376 124.167 122.820 -0.048 0.000 1.930 474 A HA 0.022 4.334 4.320 -0.013 0.000 0.217 474 A C -0.076 177.504 177.584 -0.007 0.000 1.175 474 A CA 0.845 52.857 52.037 -0.042 0.000 0.627 474 A CB -1.206 17.736 19.000 -0.098 0.000 0.815 474 A HN 0.268 nan 8.150 nan 0.000 0.443 475 P HA -0.114 nan 4.420 nan 0.000 0.216 475 P C 1.505 178.874 177.300 0.114 0.000 1.153 475 P CA 1.431 64.572 63.100 0.069 0.000 0.844 475 P CB -0.058 31.730 31.700 0.147 0.000 0.787 476 K N 0.682 121.127 120.400 0.075 0.000 2.044 476 K HA -0.208 4.104 4.320 -0.013 0.000 0.210 476 K C 1.987 178.639 176.600 0.086 0.000 1.049 476 K CA 1.757 58.093 56.287 0.081 0.000 0.927 476 K CB -0.224 32.311 32.500 0.057 0.000 0.713 476 K HN -0.058 nan 8.250 nan 0.000 0.443 477 K N -0.443 120.001 120.400 0.074 0.000 2.057 477 K HA -0.147 4.165 4.320 -0.013 0.000 0.206 477 K C 2.106 178.743 176.600 0.062 0.000 1.050 477 K CA 1.563 57.880 56.287 0.050 0.000 0.935 477 K CB -0.255 32.271 32.500 0.043 0.000 0.715 477 K HN 0.170 nan 8.250 nan 0.000 0.439 478 F N 1.517 121.439 119.950 -0.047 0.000 2.102 478 F HA -0.217 4.302 4.527 -0.012 0.000 0.298 478 F C 2.275 178.024 175.800 -0.085 0.000 1.105 478 F CA 1.413 59.380 58.000 -0.055 0.000 1.239 478 F CB -0.146 38.835 39.000 -0.032 0.000 0.991 478 F HN -0.009 nan 8.300 nan 0.000 0.474 479 A N 0.310 123.191 122.820 0.103 0.000 1.902 479 A HA -0.144 4.168 4.320 -0.013 0.000 0.217 479 A C 2.377 179.839 177.584 -0.204 0.000 1.181 479 A CA 1.799 53.798 52.037 -0.063 0.000 0.623 479 A CB -1.573 17.484 19.000 0.095 0.000 0.818 479 A HN 0.485 nan 8.150 nan 0.000 0.443 480 A N -0.019 122.734 122.820 -0.111 0.000 1.892 480 A HA -0.231 4.081 4.320 -0.013 0.000 0.218 480 A C 2.087 179.524 177.584 -0.244 0.000 1.188 480 A CA 1.944 53.897 52.037 -0.141 0.000 0.631 480 A CB -0.494 18.462 19.000 -0.073 0.000 0.822 480 A HN 0.542 nan 8.150 nan 0.000 0.447 481 K N -0.705 119.538 120.400 -0.263 0.000 2.283 481 K HA 0.061 4.373 4.320 -0.013 0.000 0.202 481 K C 0.962 177.273 176.600 -0.481 0.000 1.048 481 K CA 0.746 56.884 56.287 -0.248 0.000 0.948 481 K CB -0.211 32.154 32.500 -0.226 0.000 0.742 481 K HN 0.478 nan 8.250 nan 0.000 0.458 482 L N 0.087 120.928 121.223 -0.636 0.000 2.685 482 L HA 0.137 4.469 4.340 -0.013 0.000 0.233 482 L C 1.004 177.312 176.870 -0.936 0.000 1.173 482 L CA 0.036 54.360 54.840 -0.860 0.000 0.961 482 L CB 0.152 41.756 42.059 -0.758 0.000 1.217 482 L HN 0.349 nan 8.230 nan 0.000 0.478 483 G N 0.320 108.625 108.800 -0.825 0.000 2.179 483 G HA2 -0.290 3.662 3.960 -0.013 0.000 0.260 483 G HA3 -0.290 3.662 3.960 -0.013 0.000 0.260 483 G C 0.271 174.936 174.900 -0.391 0.000 0.977 483 G CA -0.146 44.662 45.100 -0.487 0.000 0.641 483 G HN 0.259 nan 8.290 nan 0.000 0.533 484 L N 1.793 122.704 121.223 -0.521 0.000 2.282 484 L HA 0.410 4.742 4.340 -0.013 0.000 0.287 484 L C -0.014 176.682 176.870 -0.289 0.000 1.075 484 L CA -0.667 53.759 54.840 -0.691 0.000 0.839 484 L CB 0.457 42.006 42.059 -0.850 0.000 1.219 484 L HN 0.100 nan 8.230 nan 0.000 0.434 485 N N 2.543 121.155 118.700 -0.146 0.000 2.404 485 N HA 0.552 5.284 4.740 -0.013 0.000 0.297 485 N C -1.274 174.197 175.510 -0.065 0.000 1.163 485 N CA -0.513 52.539 53.050 0.003 0.000 0.864 485 N CB 2.408 40.901 38.487 0.011 0.000 1.247 485 N HN 0.243 nan 8.380 nan 0.000 0.510 486 Y N -0.035 120.333 120.300 0.112 0.000 2.492 486 Y HA 0.236 4.778 4.550 -0.013 0.000 0.346 486 Y C 1.152 177.087 175.900 0.058 0.000 0.997 486 Y CA -0.670 57.488 58.100 0.098 0.000 1.025 486 Y CB 1.994 40.514 38.460 0.101 0.000 1.263 486 Y HN 0.508 nan 8.280 nan 0.000 0.454 487 E N 1.524 121.834 120.200 0.184 0.000 2.140 487 E HA 0.116 4.458 4.350 -0.013 0.000 0.191 487 E C 0.880 177.545 176.600 0.109 0.000 0.973 487 E CA 0.465 56.932 56.400 0.112 0.000 0.829 487 E CB 0.428 30.169 29.700 0.068 0.000 0.781 487 E HN 0.825 nan 8.360 nan 0.000 0.466 488 G N 0.459 109.337 108.800 0.129 0.000 2.795 488 G HA2 0.126 4.078 3.960 -0.013 0.000 0.267 488 G HA3 0.126 4.078 3.960 -0.013 0.000 0.267 488 G C -0.632 174.324 174.900 0.094 0.000 1.362 488 G CA -0.596 44.563 45.100 0.098 0.000 1.048 488 G HN -0.116 nan 8.290 nan 0.000 0.547 489 D N 0.135 120.575 120.400 0.067 0.000 2.417 489 D HA 0.070 4.702 4.640 -0.013 0.000 0.250 489 D C 0.207 176.522 176.300 0.025 0.000 1.166 489 D CA 0.557 54.588 54.000 0.052 0.000 0.881 489 D CB 1.544 42.379 40.800 0.060 0.000 1.164 489 D HN 0.054 nan 8.370 nan 0.000 0.467 490 I N 2.732 123.287 120.570 -0.024 0.000 2.406 490 I HA 0.105 4.267 4.170 -0.013 0.000 0.293 490 I C 1.369 177.510 176.117 0.041 0.000 1.101 490 I CA 0.139 61.356 61.300 -0.138 0.000 1.334 490 I CB 0.640 38.477 38.000 -0.271 0.000 1.421 490 I HN 0.231 nan 8.210 nan 0.000 0.513 491 G N 7.365 116.145 108.800 -0.033 0.000 2.557 491 G HA2 0.366 4.318 3.960 -0.013 0.000 0.302 491 G HA3 0.366 4.318 3.960 -0.013 0.000 0.302 491 G C -1.726 172.955 174.900 -0.364 0.000 1.311 491 G CA -0.838 44.256 45.100 -0.010 0.000 1.030 491 G HN 0.364 nan 8.290 nan 0.000 0.509 492 P HA -0.124 nan 4.420 nan 0.000 0.217 492 P C 2.046 179.060 177.300 -0.478 0.000 1.150 492 P CA 1.602 64.294 63.100 -0.680 0.000 0.832 492 P CB 0.122 31.590 31.700 -0.388 0.000 0.787 493 S N 0.499 116.117 115.700 -0.137 0.000 2.353 493 S HA -0.172 4.290 4.470 -0.013 0.000 0.222 493 S C 1.889 176.449 174.600 -0.067 0.000 1.035 493 S CA 1.603 59.804 58.200 0.002 0.000 1.025 493 S CB -0.789 62.479 63.200 0.114 0.000 0.902 493 S HN 0.221 nan 8.310 nan 0.000 0.440 494 E N 0.894 121.036 120.200 -0.096 0.000 2.265 494 E HA -0.074 4.268 4.350 -0.013 0.000 0.196 494 E C 2.151 178.672 176.600 -0.133 0.000 0.996 494 E CA 0.991 57.362 56.400 -0.049 0.000 0.832 494 E CB -0.777 28.923 29.700 0.001 0.000 0.756 494 E HN 0.525 nan 8.360 nan 0.000 0.491 495 V N 1.746 121.445 119.914 -0.357 0.000 2.407 495 V HA -0.194 3.918 4.120 -0.013 0.000 0.248 495 V C 2.326 178.293 176.094 -0.213 0.000 1.055 495 V CA 1.335 63.391 62.300 -0.406 0.000 1.049 495 V CB -0.498 30.829 31.823 -0.826 0.000 0.662 495 V HN 0.237 nan 8.190 nan 0.000 0.455 496 L N 0.310 121.429 121.223 -0.173 0.000 2.611 496 L HA 0.370 4.702 4.340 -0.013 0.000 0.229 496 L C 1.494 178.381 176.870 0.029 0.000 1.137 496 L CA 0.739 55.547 54.840 -0.052 0.000 0.901 496 L CB -0.387 41.658 42.059 -0.024 0.000 1.098 496 L HN 0.552 nan 8.230 nan 0.000 0.456 497 G N 0.323 109.144 108.800 0.035 0.000 2.142 497 G HA2 -0.174 3.778 3.960 -0.013 0.000 0.225 497 G HA3 -0.174 3.778 3.960 -0.013 0.000 0.225 497 G C 0.294 175.260 174.900 0.111 0.000 1.015 497 G CA -0.129 45.023 45.100 0.087 0.000 0.716 497 G HN 0.521 nan 8.290 nan 0.000 0.508 498 G N -1.569 107.291 108.800 0.100 0.000 2.887 498 G HA2 0.868 4.820 3.960 -0.013 0.000 0.277 498 G HA3 0.868 4.820 3.960 -0.013 0.000 0.277 498 G C 0.852 175.810 174.900 0.096 0.000 1.346 498 G CA 0.656 45.823 45.100 0.111 0.000 1.058 498 G HN 1.386 nan 8.290 nan 0.000 0.535 499 S N -1.268 114.487 115.700 0.092 0.000 4.050 499 S HA -0.305 4.157 4.470 -0.013 0.000 0.602 499 S C 1.916 176.552 174.600 0.061 0.000 2.030 499 S CA 1.567 59.814 58.200 0.079 0.000 4.208 499 S CB -1.488 61.761 63.200 0.083 0.000 0.290 499 S HN 2.029 nan 8.310 nan 0.000 0.615 500 A N 0.380 123.254 122.820 0.090 0.000 2.261 500 A HA 0.417 4.729 4.320 -0.013 0.000 0.208 500 A C 0.941 178.523 177.584 -0.002 0.000 1.223 500 A CA 0.732 52.805 52.037 0.060 0.000 0.833 500 A CB -0.339 18.760 19.000 0.166 0.000 0.830 500 A HN 0.506 nan 8.150 nan 0.000 0.483 501 S N 1.295 117.035 115.700 0.067 0.000 3.965 501 S HA 0.206 4.668 4.470 -0.013 0.000 0.195 501 S C -0.339 174.128 174.600 -0.221 0.000 1.449 501 S CA -0.187 58.028 58.200 0.025 0.000 0.965 501 S CB -0.311 63.045 63.200 0.260 0.000 1.459 501 S HN 0.586 nan 8.310 nan 0.000 0.476 502 E N 1.495 121.298 120.200 -0.662 0.000 2.145 502 E HA 0.501 4.843 4.350 -0.013 0.000 0.262 502 E C -1.098 174.956 176.600 -0.911 0.000 0.883 502 E CA -0.290 55.812 56.400 -0.497 0.000 0.748 502 E CB 1.121 30.642 29.700 -0.298 0.000 1.140 502 E HN 0.351 nan 8.360 nan 0.000 0.417 503 F N 0.123 120.066 119.950 -0.012 0.000 2.664 503 F HA 0.346 4.865 4.527 -0.013 0.000 0.317 503 F C 0.431 176.270 175.800 0.065 0.000 1.108 503 F CA -1.124 56.855 58.000 -0.036 0.000 0.957 503 F CB 1.610 40.564 39.000 -0.077 0.000 1.365 503 F HN 0.254 nan 8.300 nan 0.000 0.475 504 S N 0.349 116.204 115.700 0.259 0.000 2.646 504 S HA 0.438 4.900 4.470 -0.013 0.000 0.276 504 S C -2.342 172.475 174.600 0.363 0.000 1.222 504 S CA -1.259 57.055 58.200 0.191 0.000 1.014 504 S CB 1.870 65.113 63.200 0.071 0.000 0.991 504 S HN 0.312 nan 8.310 nan 0.000 0.533 505 P HA -0.114 nan 4.420 nan 0.000 0.216 505 P C 1.413 178.882 177.300 0.281 0.000 1.154 505 P CA 1.725 65.088 63.100 0.438 0.000 0.865 505 P CB -0.315 31.565 31.700 0.299 0.000 0.789 506 T N -0.630 114.046 114.554 0.203 0.000 2.652 506 T HA -0.215 4.127 4.350 -0.013 0.000 0.267 506 T C 1.842 176.638 174.700 0.160 0.000 1.039 506 T CA 1.380 63.581 62.100 0.169 0.000 1.153 506 T CB -0.842 68.150 68.868 0.206 0.000 0.863 506 T HN 0.303 nan 8.240 nan 0.000 0.428 507 Q N 0.415 120.305 119.800 0.150 0.000 2.077 507 Q HA -0.076 4.256 4.340 -0.013 0.000 0.206 507 Q C 2.462 178.489 176.000 0.045 0.000 0.989 507 Q CA 1.301 57.156 55.803 0.085 0.000 0.853 507 Q CB -0.448 28.328 28.738 0.063 0.000 0.907 507 Q HN 0.467 nan 8.270 nan 0.000 0.418 508 L N -0.081 121.214 121.223 0.121 0.000 2.093 508 L HA -0.156 4.176 4.340 -0.013 0.000 0.208 508 L C 2.524 179.576 176.870 0.303 0.000 1.085 508 L CA 0.835 55.775 54.840 0.166 0.000 0.755 508 L CB -0.699 41.501 42.059 0.235 0.000 0.904 508 L HN 0.242 nan 8.230 nan 0.000 0.435 509 A N -0.344 122.638 122.820 0.269 0.000 1.940 509 A HA -0.209 4.103 4.320 -0.013 0.000 0.219 509 A C 2.507 180.219 177.584 0.213 0.000 1.176 509 A CA 2.206 54.400 52.037 0.262 0.000 0.631 509 A CB -0.537 18.580 19.000 0.195 0.000 0.814 509 A HN 0.406 nan 8.150 nan 0.000 0.446 510 S N -0.197 115.590 115.700 0.145 0.000 2.368 510 S HA 0.017 4.479 4.470 -0.013 0.000 0.224 510 S C 2.331 176.997 174.600 0.109 0.000 1.029 510 S CA 1.078 59.347 58.200 0.115 0.000 0.988 510 S CB -0.488 62.796 63.200 0.141 0.000 0.838 510 S HN 0.808 nan 8.310 nan 0.000 0.462 511 A N 0.989 123.802 122.820 -0.013 0.000 1.883 511 A HA -0.052 4.260 4.320 -0.013 0.000 0.217 511 A C 1.861 179.330 177.584 -0.191 0.000 1.186 511 A CA 1.395 53.244 52.037 -0.315 0.000 0.624 511 A CB -0.960 17.541 19.000 -0.832 0.000 0.822 511 A HN 0.476 nan 8.150 nan 0.000 0.444 512 F N 0.038 120.020 119.950 0.053 0.000 2.293 512 F HA -0.035 4.483 4.527 -0.015 0.000 0.300 512 F C 2.679 178.383 175.800 -0.161 0.000 1.086 512 F CA 0.855 58.864 58.000 0.014 0.000 1.375 512 F CB -0.135 38.905 39.000 0.066 0.000 1.045 512 F HN 0.265 nan 8.300 nan 0.000 0.516 513 A N -0.124 122.771 122.820 0.125 0.000 2.015 513 A HA -0.047 4.265 4.320 -0.013 0.000 0.219 513 A C 2.357 179.953 177.584 0.020 0.000 1.163 513 A CA 1.424 53.512 52.037 0.084 0.000 0.646 513 A CB -1.048 18.013 19.000 0.102 0.000 0.806 513 A HN 0.296 nan 8.150 nan 0.000 0.448 514 A N 0.133 122.950 122.820 -0.005 0.000 1.969 514 A HA -0.035 4.277 4.320 -0.013 0.000 0.218 514 A C 2.042 179.589 177.584 -0.061 0.000 1.169 514 A CA 1.345 53.369 52.037 -0.021 0.000 0.635 514 A CB -0.534 18.445 19.000 -0.034 0.000 0.810 514 A HN 0.515 nan 8.150 nan 0.000 0.445 515 I N -0.238 120.247 120.570 -0.142 0.000 2.226 515 I HA -0.249 3.913 4.170 -0.013 0.000 0.245 515 I C 2.761 178.766 176.117 -0.187 0.000 1.100 515 I CA 1.169 62.337 61.300 -0.220 0.000 1.374 515 I CB -0.377 37.358 38.000 -0.441 0.000 1.057 515 I HN 0.334 nan 8.210 nan 0.000 0.413 516 A N 1.459 124.181 122.820 -0.164 0.000 2.209 516 A HA -0.118 4.193 4.320 -0.013 0.000 0.212 516 A C 1.142 178.877 177.584 0.251 0.000 1.158 516 A CA 1.452 53.583 52.037 0.157 0.000 0.742 516 A CB -0.666 18.547 19.000 0.355 0.000 0.790 516 A HN 0.671 nan 8.150 nan 0.000 0.472 517 N N -2.607 116.173 118.700 0.132 0.000 2.517 517 N HA 0.322 5.054 4.740 -0.013 0.000 0.285 517 N C 0.601 176.172 175.510 0.102 0.000 1.528 517 N CA 0.305 53.436 53.050 0.135 0.000 0.892 517 N CB -0.319 38.226 38.487 0.097 0.000 1.356 517 N HN 0.522 nan 8.380 nan 0.000 0.495 518 G N -0.837 108.027 108.800 0.106 0.000 2.148 518 G HA2 -0.026 3.926 3.960 -0.013 0.000 0.254 518 G HA3 -0.026 3.926 3.960 -0.013 0.000 0.254 518 G C 0.793 175.715 174.900 0.036 0.000 0.981 518 G CA 0.328 45.479 45.100 0.085 0.000 0.670 518 G HN 1.565 nan 8.290 nan 0.000 0.528 519 G N -1.861 106.949 108.800 0.016 0.000 2.135 519 G HA2 0.275 4.227 3.960 -0.013 0.000 0.183 519 G HA3 0.275 4.227 3.960 -0.013 0.000 0.183 519 G C 0.460 175.351 174.900 -0.016 0.000 1.004 519 G CA 1.128 46.217 45.100 -0.019 0.000 0.677 519 G HN 2.548 nan 8.290 nan 0.000 0.512 520 T N -1.551 113.006 114.554 0.006 0.000 2.859 520 T HA 0.645 4.987 4.350 -0.013 0.000 0.281 520 T C -0.338 174.373 174.700 0.017 0.000 1.005 520 T CA -0.788 61.319 62.100 0.011 0.000 1.025 520 T CB 2.235 71.111 68.868 0.014 0.000 0.977 520 T HN 1.024 nan 8.240 nan 0.000 0.458 521 Y N 3.471 123.668 120.300 -0.171 0.000 2.330 521 Y HA 0.534 5.076 4.550 -0.014 0.000 0.336 521 Y C -0.435 175.349 175.900 -0.194 0.000 1.036 521 Y CA -0.818 57.147 58.100 -0.225 0.000 1.125 521 Y CB 1.075 39.313 38.460 -0.371 0.000 1.194 521 Y HN 0.710 nan 8.280 nan 0.000 0.469 522 N N 5.938 124.234 118.700 -0.674 0.000 2.491 522 N HA 0.055 4.787 4.740 -0.013 0.000 0.274 522 N C -1.499 173.559 175.510 -0.754 0.000 1.023 522 N CA -0.705 52.003 53.050 -0.570 0.000 0.902 522 N CB 1.163 39.591 38.487 -0.098 0.000 1.267 522 N HN 0.738 nan 8.380 nan 0.000 0.503 523 N N 1.479 119.675 118.700 -0.840 0.000 2.219 523 N HA -0.121 4.610 4.740 -0.013 0.000 0.263 523 N C -0.191 175.321 175.510 0.003 0.000 1.269 523 N CA 0.198 53.072 53.050 -0.294 0.000 0.831 523 N CB 0.516 38.974 38.487 -0.049 0.000 1.059 523 N HN 0.577 nan 8.380 nan 0.000 0.475 524 A N 4.162 127.021 122.820 0.065 0.000 2.524 524 A HA 0.195 4.507 4.320 -0.013 0.000 0.250 524 A C -0.224 177.495 177.584 0.226 0.000 1.078 524 A CA 0.057 52.151 52.037 0.095 0.000 0.761 524 A CB -0.220 18.849 19.000 0.115 0.000 1.012 524 A HN 0.850 nan 8.150 nan 0.000 0.500 525 H N 0.688 119.758 119.070 -0.000 0.000 2.856 525 H HA 0.463 5.011 4.556 -0.014 0.000 0.355 525 H C 0.183 175.527 175.328 0.027 0.000 1.079 525 H CA -0.199 55.892 56.048 0.072 0.000 1.240 525 H CB 0.970 30.731 29.762 -0.001 0.000 1.701 525 H HN 0.531 nan 8.280 nan 0.000 0.527 526 S N 3.019 118.794 115.700 0.125 0.000 2.441 526 S HA 0.174 4.636 4.470 -0.013 0.000 0.224 526 S C 0.834 175.500 174.600 0.109 0.000 1.043 526 S CA -0.038 58.190 58.200 0.047 0.000 0.948 526 S CB 0.067 63.278 63.200 0.019 0.000 0.810 526 S HN 0.530 nan 8.310 nan 0.000 0.504 527 I N 2.191 122.819 120.570 0.096 0.000 2.342 527 I HA 0.259 4.421 4.170 -0.013 0.000 0.291 527 I C 1.174 177.322 176.117 0.052 0.000 1.010 527 I CA -0.427 60.854 61.300 -0.032 0.000 1.308 527 I CB 1.552 39.309 38.000 -0.406 0.000 1.400 527 I HN 0.223 nan 8.210 nan 0.000 0.488 528 Q N 5.172 125.020 119.800 0.080 0.000 2.013 528 Q HA 0.037 4.369 4.340 -0.013 0.000 0.195 528 Q C -0.001 176.081 176.000 0.137 0.000 0.974 528 Q CA 1.061 56.943 55.803 0.132 0.000 0.826 528 Q CB 0.333 29.143 28.738 0.121 0.000 0.895 528 Q HN 0.636 nan 8.270 nan 0.000 0.448 529 K N -1.479 118.988 120.400 0.112 0.000 2.556 529 K HA 0.606 4.918 4.320 -0.013 0.000 0.274 529 K C -1.445 175.271 176.600 0.193 0.000 0.966 529 K CA -0.791 55.599 56.287 0.172 0.000 0.865 529 K CB 1.929 34.491 32.500 0.103 0.000 1.444 529 K HN -0.140 nan 8.250 nan 0.000 0.433 530 V N 1.212 121.289 119.914 0.271 0.000 2.769 530 V HA 0.495 4.607 4.120 -0.013 0.000 0.312 530 V C -0.988 175.266 176.094 0.267 0.000 1.061 530 V CA -0.874 61.603 62.300 0.295 0.000 0.931 530 V CB 1.985 34.048 31.823 0.400 0.000 1.010 530 V HN 0.603 nan 8.190 nan 0.000 0.433 531 V N 2.793 122.864 119.914 0.262 0.000 2.407 531 V HA 0.394 4.506 4.120 -0.013 0.000 0.291 531 V C 0.461 176.664 176.094 0.181 0.000 1.018 531 V CA -0.544 61.873 62.300 0.195 0.000 0.842 531 V CB 1.832 33.769 31.823 0.189 0.000 0.996 531 V HN 1.079 nan 8.190 nan 0.000 0.426 532 T N 1.873 116.522 114.554 0.158 0.000 2.748 532 T HA 0.170 4.512 4.350 -0.013 0.000 0.304 532 T C 1.313 176.081 174.700 0.113 0.000 1.041 532 T CA -0.019 62.171 62.100 0.150 0.000 1.033 532 T CB 0.791 69.734 68.868 0.124 0.000 0.995 532 T HN 0.587 nan 8.240 nan 0.000 0.536 533 R N 1.373 121.934 120.500 0.102 0.000 2.196 533 R HA -0.215 4.117 4.340 -0.013 0.000 0.259 533 R C 0.559 176.899 176.300 0.067 0.000 1.154 533 R CA 2.515 58.661 56.100 0.076 0.000 0.976 533 R CB -0.987 29.354 30.300 0.067 0.000 0.888 533 R HN 0.925 nan 8.270 nan 0.000 0.453 534 D N -2.752 117.687 120.400 0.065 0.000 2.980 534 D HA 0.306 4.938 4.640 -0.013 0.000 0.333 534 D C 0.778 177.106 176.300 0.047 0.000 1.356 534 D CA 0.160 54.192 54.000 0.053 0.000 0.847 534 D CB 0.382 41.211 40.800 0.049 0.000 1.122 534 D HN 0.345 nan 8.370 nan 0.000 0.475 535 G N 0.477 109.308 108.800 0.052 0.000 2.417 535 G HA2 -0.322 3.630 3.960 -0.013 0.000 0.233 535 G HA3 -0.322 3.630 3.960 -0.013 0.000 0.233 535 G C 0.284 175.207 174.900 0.039 0.000 1.103 535 G CA -0.295 44.829 45.100 0.040 0.000 0.647 535 G HN 0.346 nan 8.290 nan 0.000 0.512 536 E N 2.435 122.659 120.200 0.040 0.000 2.351 536 E HA 0.154 4.496 4.350 -0.013 0.000 0.241 536 E C 0.674 177.303 176.600 0.048 0.000 1.243 536 E CA 0.931 57.351 56.400 0.033 0.000 0.963 536 E CB -0.103 29.611 29.700 0.024 0.000 1.042 536 E HN 0.424 nan 8.360 nan 0.000 0.468 537 T N 3.875 118.453 114.554 0.040 0.000 2.775 537 T HA 0.185 4.527 4.350 -0.013 0.000 0.281 537 T C 0.195 174.937 174.700 0.070 0.000 0.908 537 T CA -0.615 61.519 62.100 0.057 0.000 1.123 537 T CB -0.464 68.416 68.868 0.021 0.000 0.879 537 T HN 0.312 nan 8.240 nan 0.000 0.547 538 I N 4.766 125.406 120.570 0.116 0.000 2.474 538 I HA 0.438 4.600 4.170 -0.013 0.000 0.287 538 I C 0.079 176.327 176.117 0.219 0.000 1.048 538 I CA -0.126 61.242 61.300 0.113 0.000 1.383 538 I CB 0.770 38.812 38.000 0.070 0.000 1.412 538 I HN 0.477 nan 8.210 nan 0.000 0.531 539 E N 5.865 126.141 120.200 0.127 0.000 2.191 539 E HA 0.353 4.695 4.350 -0.013 0.000 0.274 539 E C -1.545 175.147 176.600 0.152 0.000 0.948 539 E CA -0.369 56.138 56.400 0.177 0.000 0.802 539 E CB 1.613 31.355 29.700 0.070 0.000 1.137 539 E HN 0.490 nan 8.360 nan 0.000 0.397 540 Y N 0.649 120.995 120.300 0.076 0.000 2.630 540 Y HA 0.377 4.918 4.550 -0.014 0.000 0.337 540 Y C -0.106 175.834 175.900 0.066 0.000 1.051 540 Y CA -0.674 57.477 58.100 0.085 0.000 1.121 540 Y CB 1.600 40.136 38.460 0.127 0.000 1.299 540 Y HN 0.394 nan 8.280 nan 0.000 0.498 541 D N -1.498 119.028 120.400 0.211 0.000 2.653 541 D HA 0.272 4.904 4.640 -0.013 0.000 0.258 541 D C -1.641 174.689 176.300 0.050 0.000 1.252 541 D CA -0.757 53.282 54.000 0.066 0.000 0.777 541 D CB 1.276 42.058 40.800 -0.030 0.000 1.339 541 D HN 0.622 nan 8.370 nan 0.000 0.422 542 H N -2.211 116.757 119.070 -0.170 0.000 2.894 542 H HA 0.512 5.060 4.556 -0.014 0.000 0.367 542 H C -0.866 174.373 175.328 -0.147 0.000 1.144 542 H CA -0.834 55.093 56.048 -0.201 0.000 1.180 542 H CB 0.663 30.135 29.762 -0.483 0.000 1.758 542 H HN 0.312 nan 8.280 nan 0.000 0.541 543 T N 2.166 116.692 114.554 -0.046 0.000 2.800 543 T HA 0.156 4.498 4.350 -0.013 0.000 0.283 543 T C 0.470 175.082 174.700 -0.146 0.000 0.999 543 T CA 0.592 62.677 62.100 -0.024 0.000 1.176 543 T CB -0.230 68.712 68.868 0.123 0.000 0.973 543 T HN 0.608 nan 8.240 nan 0.000 0.519 544 S N 4.285 119.896 115.700 -0.149 0.000 2.706 544 S HA 0.459 4.921 4.470 -0.013 0.000 0.270 544 S C -0.910 173.647 174.600 -0.072 0.000 1.163 544 S CA -0.956 57.114 58.200 -0.216 0.000 1.042 544 S CB 0.574 63.604 63.200 -0.282 0.000 1.079 544 S HN 0.954 nan 8.310 nan 0.000 0.474 545 H N 1.499 120.600 119.070 0.052 0.000 2.960 545 H HA 0.484 5.032 4.556 -0.014 0.000 0.323 545 H C -1.197 174.155 175.328 0.040 0.000 1.326 545 H CA -1.059 55.010 56.048 0.035 0.000 1.124 545 H CB 1.084 30.864 29.762 0.031 0.000 1.853 545 H HN 0.554 nan 8.280 nan 0.000 0.536 546 K N 0.958 121.480 120.400 0.202 0.000 2.412 546 K HA 0.444 4.756 4.320 -0.013 0.000 0.281 546 K C -0.277 176.402 176.600 0.131 0.000 1.027 546 K CA 0.050 56.399 56.287 0.104 0.000 0.989 546 K CB 0.540 33.069 32.500 0.048 0.000 0.935 546 K HN 0.606 nan 8.250 nan 0.000 0.475 550 D N 1.395 121.688 120.400 -0.178 0.000 2.144 550 D HA -0.201 4.431 4.640 -0.013 0.000 0.199 550 D C 1.725 178.038 176.300 0.020 0.000 0.984 550 D CA 2.235 56.212 54.000 -0.039 0.000 0.834 550 D CB -1.113 39.704 40.800 0.028 0.000 0.955 550 D HN 0.849 nan 8.370 nan 0.000 0.465 551 Y N 0.300 120.655 120.300 0.091 0.000 2.242 551 Y HA 0.006 4.548 4.550 -0.012 0.000 0.291 551 Y C 2.293 178.276 175.900 0.140 0.000 1.137 551 Y CA 1.215 59.385 58.100 0.117 0.000 1.181 551 Y CB -1.175 37.337 38.460 0.087 0.000 0.989 551 Y HN -0.128 nan 8.280 nan 0.000 0.527 552 T N 0.971 115.429 114.554 -0.160 0.000 2.746 552 T HA -0.177 4.165 4.350 -0.013 0.000 0.267 552 T C 2.230 176.972 174.700 0.070 0.000 1.039 552 T CA 1.592 63.709 62.100 0.027 0.000 1.142 552 T CB -0.640 68.206 68.868 -0.037 0.000 0.866 552 T HN 0.592 nan 8.240 nan 0.000 0.444 553 A N 0.431 123.273 122.820 0.036 0.000 1.873 553 A HA 0.075 4.387 4.320 -0.013 0.000 0.215 553 A C 1.265 178.891 177.584 0.070 0.000 1.186 553 A CA 0.607 52.664 52.037 0.033 0.000 0.616 553 A CB -0.914 18.100 19.000 0.023 0.000 0.823 553 A HN 0.557 nan 8.150 nan 0.000 0.442 557 A N 0.736 123.484 122.820 -0.121 0.000 1.859 557 A HA -0.126 4.186 4.320 -0.013 0.000 0.217 557 A C 1.133 178.625 177.584 -0.153 0.000 1.198 557 A CA 1.439 53.346 52.037 -0.218 0.000 0.629 557 A CB -0.430 18.176 19.000 -0.658 0.000 0.830 557 A HN 0.411 nan 8.150 nan 0.000 0.446 561 K N 1.052 121.492 120.400 0.067 0.000 2.217 561 K HA 0.016 4.328 4.320 -0.013 0.000 0.202 561 K C 1.935 178.610 176.600 0.125 0.000 1.051 561 K CA 1.320 57.690 56.287 0.138 0.000 0.952 561 K CB -0.015 32.594 32.500 0.181 0.000 0.736 561 K HN 0.390 nan 8.250 nan 0.000 0.453 562 G N 0.790 109.640 108.800 0.085 0.000 2.448 562 G HA2 -0.211 3.741 3.960 -0.013 0.000 0.219 562 G HA3 -0.211 3.741 3.960 -0.013 0.000 0.219 562 G C 1.307 176.120 174.900 -0.146 0.000 1.127 562 G CA 0.989 46.081 45.100 -0.013 0.000 0.766 562 G HN 0.214 nan 8.290 nan 0.000 0.552 563 T N 0.432 114.840 114.554 -0.244 0.000 2.946 563 T HA -0.053 4.289 4.350 -0.013 0.000 0.271 563 T C 1.601 176.076 174.700 -0.374 0.000 1.104 563 T CA 0.683 62.561 62.100 -0.370 0.000 1.114 563 T CB -0.279 68.276 68.868 -0.520 0.000 0.867 563 T HN 0.409 nan 8.240 nan 0.000 0.513 564 F N 0.338 120.282 119.950 -0.009 0.000 2.721 564 F HA 0.297 4.815 4.527 -0.014 0.000 0.301 564 F C 1.239 177.125 175.800 0.144 0.000 1.096 564 F CA -0.460 57.573 58.000 0.054 0.000 1.308 564 F CB 0.425 39.441 39.000 0.027 0.000 1.086 564 F HN -0.142 nan 8.300 nan 0.000 0.587 565 K N 1.279 121.808 120.400 0.215 0.000 2.107 565 K HA 0.253 4.565 4.320 -0.013 0.000 0.251 565 K C -2.462 174.055 176.600 -0.137 0.000 1.012 565 K CA -1.803 54.548 56.287 0.108 0.000 0.920 565 K CB -0.013 32.532 32.500 0.075 0.000 1.033 565 K HN -0.278 nan 8.250 nan 0.000 0.478 566 P HA -0.132 nan 4.420 nan 0.000 0.261 566 P C -0.821 176.094 177.300 -0.641 0.000 1.173 566 P CA 0.930 63.341 63.100 -1.150 0.000 0.760 566 P CB -0.042 31.110 31.700 -0.914 0.000 0.783 567 Y N -0.806 119.217 120.300 -0.460 0.000 4.884 567 Y HA -0.252 4.289 4.550 -0.015 0.000 0.276 567 Y C 1.474 177.252 175.900 -0.204 0.000 0.915 567 Y CA 0.528 58.460 58.100 -0.281 0.000 1.768 567 Y CB -2.108 36.195 38.460 -0.262 0.000 1.172 567 Y HN 0.542 nan 8.280 nan 0.000 0.470 568 G N 0.956 109.709 108.800 -0.078 0.000 2.559 568 G HA2 0.241 4.193 3.960 -0.013 0.000 0.235 568 G HA3 0.241 4.193 3.960 -0.013 0.000 0.235 568 G C 0.890 175.758 174.900 -0.053 0.000 1.266 568 G CA 0.173 45.210 45.100 -0.105 0.000 0.847 568 G HN 0.550 nan 8.290 nan 0.000 0.583 569 S N 0.367 115.991 115.700 -0.127 0.000 2.474 569 S HA 0.097 4.559 4.470 -0.013 0.000 0.235 569 S C 1.626 176.191 174.600 -0.057 0.000 0.997 569 S CA 0.837 58.988 58.200 -0.082 0.000 0.949 569 S CB 0.256 63.374 63.200 -0.137 0.000 0.766 569 S HN 1.109 nan 8.310 nan 0.000 0.517 570 A N 0.140 122.891 122.820 -0.114 0.000 2.637 570 A HA 0.409 4.721 4.320 -0.013 0.000 0.293 570 A C 0.006 177.709 177.584 0.199 0.000 1.216 570 A CA -0.796 51.224 52.037 -0.028 0.000 0.956 570 A CB -0.547 18.301 19.000 -0.253 0.000 1.174 570 A HN 0.545 nan 8.150 nan 0.000 0.525 571 Y N 0.759 121.085 120.300 0.042 0.000 2.805 571 Y HA 0.234 4.778 4.550 -0.009 0.000 0.331 571 Y C 1.419 177.331 175.900 0.021 0.000 1.241 571 Y CA 1.565 59.690 58.100 0.041 0.000 1.546 571 Y CB 0.307 38.735 38.460 -0.054 0.000 1.248 571 Y HN 0.652 nan 8.280 nan 0.000 0.559 572 G N 3.953 112.347 108.800 -0.677 0.000 2.194 572 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.236 572 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.236 572 G C 0.293 174.803 174.900 -0.649 0.000 0.987 572 G CA 0.201 44.836 45.100 -0.775 0.000 0.635 572 G HN 0.772 nan 8.290 nan 0.000 0.520 573 H N 0.843 119.826 119.070 -0.144 0.000 2.469 573 H HA 0.453 5.000 4.556 -0.014 0.000 0.286 573 H C 1.381 176.612 175.328 -0.162 0.000 1.106 573 H CA 0.393 56.367 56.048 -0.124 0.000 1.055 573 H CB 0.484 30.188 29.762 -0.097 0.000 1.618 573 H HN 0.490 nan 8.280 nan 0.000 0.559 574 G N 0.652 109.272 108.800 -0.301 0.000 2.528 574 G HA2 0.387 4.339 3.960 -0.013 0.000 0.289 574 G HA3 0.387 4.339 3.960 -0.013 0.000 0.289 574 G C -0.266 174.409 174.900 -0.375 0.000 1.192 574 G CA -0.330 44.351 45.100 -0.699 0.000 0.921 574 G HN 0.063 nan 8.290 nan 0.000 0.512 575 V N 0.479 120.175 119.914 -0.362 0.000 2.427 575 V HA 0.258 4.370 4.120 -0.013 0.000 0.286 575 V C 1.396 177.380 176.094 -0.184 0.000 1.034 575 V CA -0.006 62.161 62.300 -0.222 0.000 0.893 575 V CB 1.226 32.939 31.823 -0.184 0.000 0.982 575 V HN 0.872 nan 8.190 nan 0.000 0.452 576 S N 4.261 119.881 115.700 -0.134 0.000 2.402 576 S HA -0.089 4.373 4.470 -0.013 0.000 0.229 576 S C 2.024 176.577 174.600 -0.079 0.000 1.021 576 S CA 1.879 60.020 58.200 -0.098 0.000 0.974 576 S CB -0.333 62.821 63.200 -0.077 0.000 0.800 576 S HN 1.042 nan 8.310 nan 0.000 0.484 577 G N 0.610 109.362 108.800 -0.079 0.000 2.408 577 G HA2 0.039 3.991 3.960 -0.013 0.000 0.217 577 G HA3 0.039 3.991 3.960 -0.013 0.000 0.217 577 G C 0.395 175.253 174.900 -0.071 0.000 1.150 577 G CA 0.870 45.931 45.100 -0.065 0.000 0.776 577 G HN 0.452 nan 8.290 nan 0.000 0.542 578 V N 1.120 120.979 119.914 -0.091 0.000 2.581 578 V HA 0.333 4.445 4.120 -0.013 0.000 0.303 578 V C -0.311 175.723 176.094 -0.100 0.000 1.041 578 V CA -1.250 60.992 62.300 -0.097 0.000 0.907 578 V CB 1.681 33.444 31.823 -0.100 0.000 0.994 578 V HN 0.155 nan 8.190 nan 0.000 0.442 582 A N 0.064 122.670 122.820 -0.357 0.000 2.582 582 A HA 0.768 5.080 4.320 -0.013 0.000 0.297 582 A C -1.472 175.932 177.584 -0.300 0.000 1.059 582 A CA -0.612 51.201 52.037 -0.373 0.000 0.705 582 A CB 2.201 20.800 19.000 -0.668 0.000 1.279 582 A HN 0.586 nan 8.150 nan 0.000 0.404 583 K N 1.935 122.170 120.400 -0.276 0.000 2.358 583 K HA 0.625 4.937 4.320 -0.013 0.000 0.260 583 K C -0.142 176.331 176.600 -0.211 0.000 0.956 583 K CA -0.010 56.172 56.287 -0.176 0.000 0.834 583 K CB 1.534 34.077 32.500 0.072 0.000 1.102 583 K HN 1.012 nan 8.250 nan 0.000 0.431 584 T N -0.283 114.164 114.554 -0.178 0.000 2.918 584 T HA 0.751 5.093 4.350 -0.013 0.000 0.283 584 T C 0.468 175.143 174.700 -0.042 0.000 1.001 584 T CA -0.812 61.214 62.100 -0.123 0.000 1.041 584 T CB 1.776 70.550 68.868 -0.156 0.000 1.028 584 T HN 0.469 nan 8.240 nan 0.000 0.511 585 G N -0.072 108.755 108.800 0.044 0.000 2.519 585 G HA2 0.607 4.559 3.960 -0.013 0.000 0.307 585 G HA3 0.607 4.559 3.960 -0.013 0.000 0.307 585 G C -1.174 173.793 174.900 0.112 0.000 1.266 585 G CA -0.842 44.307 45.100 0.082 0.000 0.970 585 G HN 0.821 nan 8.290 nan 0.000 0.481 586 T N 0.302 114.910 114.554 0.090 0.000 3.050 586 T HA 0.612 4.954 4.350 -0.013 0.000 0.310 586 T C 0.297 175.086 174.700 0.149 0.000 0.978 586 T CA -0.270 61.877 62.100 0.078 0.000 1.013 586 T CB 1.378 70.226 68.868 -0.033 0.000 1.000 586 T HN 0.860 nan 8.240 nan 0.000 0.447 587 G N 1.317 110.231 108.800 0.190 0.000 2.434 587 G HA2 0.650 4.602 3.960 -0.013 0.000 0.330 587 G HA3 0.650 4.602 3.960 -0.013 0.000 0.330 587 G C -0.391 174.582 174.900 0.121 0.000 1.155 587 G CA -0.293 44.919 45.100 0.187 0.000 0.917 587 G HN 0.631 nan 8.290 nan 0.000 0.493 588 T N -1.130 113.487 114.554 0.105 0.000 2.762 588 T HA 0.649 4.991 4.350 -0.013 0.000 0.272 588 T C -1.253 173.415 174.700 -0.053 0.000 0.982 588 T CA -0.411 61.758 62.100 0.116 0.000 1.013 588 T CB 0.802 69.850 68.868 0.300 0.000 1.309 588 T HN 0.299 nan 8.240 nan 0.000 0.572 589 Y N -0.606 119.767 120.300 0.121 0.000 2.567 589 Y HA 0.617 5.159 4.550 -0.013 0.000 0.333 589 Y C 1.094 177.076 175.900 0.135 0.000 1.106 589 Y CA -0.686 57.403 58.100 -0.017 0.000 1.157 589 Y CB 1.094 39.308 38.460 -0.410 0.000 1.277 589 Y HN 0.783 nan 8.280 nan 0.000 0.490 590 G N -0.096 108.872 108.800 0.280 0.000 2.572 590 G HA2 0.366 4.318 3.960 -0.013 0.000 0.261 590 G HA3 0.366 4.318 3.960 -0.013 0.000 0.261 590 G C 0.769 175.867 174.900 0.330 0.000 1.197 590 G CA -0.047 45.209 45.100 0.260 0.000 0.870 590 G HN 0.902 nan 8.290 nan 0.000 0.548 591 A N 0.805 123.796 122.820 0.284 0.000 1.873 591 A HA -0.148 4.164 4.320 -0.013 0.000 0.218 591 A C 2.180 179.911 177.584 0.244 0.000 1.193 591 A CA 2.405 54.610 52.037 0.279 0.000 0.629 591 A CB -0.643 18.436 19.000 0.133 0.000 0.826 591 A HN 0.698 nan 8.150 nan 0.000 0.447 592 E N -0.098 120.196 120.200 0.157 0.000 2.130 592 E HA -0.156 4.186 4.350 -0.013 0.000 0.196 592 E C 1.864 178.528 176.600 0.106 0.000 0.998 592 E CA 1.902 58.365 56.400 0.106 0.000 0.806 592 E CB -1.112 28.635 29.700 0.079 0.000 0.738 592 E HN 0.610 nan 8.360 nan 0.000 0.459 593 T N 0.063 114.693 114.554 0.128 0.000 2.777 593 T HA -0.130 4.212 4.350 -0.013 0.000 0.266 593 T C 1.451 176.152 174.700 0.002 0.000 1.040 593 T CA 1.290 63.441 62.100 0.087 0.000 1.141 593 T CB -0.527 68.366 68.868 0.041 0.000 0.868 593 T HN 0.200 nan 8.240 nan 0.000 0.444 594 Y N 2.289 122.602 120.300 0.022 0.000 2.114 594 Y HA -0.222 4.320 4.550 -0.013 0.000 0.282 594 Y C 3.100 178.994 175.900 -0.009 0.000 1.165 594 Y CA 1.586 59.678 58.100 -0.013 0.000 1.148 594 Y CB -0.513 37.960 38.460 0.022 0.000 0.972 594 Y HN 0.313 nan 8.280 nan 0.000 0.504 595 S N -0.809 114.983 115.700 0.153 0.000 2.395 595 S HA -0.201 4.261 4.470 -0.013 0.000 0.225 595 S C 1.923 176.506 174.600 -0.028 0.000 1.027 595 S CA 0.919 59.155 58.200 0.059 0.000 0.965 595 S CB -0.540 62.686 63.200 0.045 0.000 0.812 595 S HN 0.550 nan 8.310 nan 0.000 0.482 596 Q N -0.152 119.605 119.800 -0.072 0.000 2.181 596 Q HA -0.096 4.236 4.340 -0.013 0.000 0.205 596 Q C 0.649 176.383 176.000 -0.444 0.000 0.980 596 Q CA 1.448 57.094 55.803 -0.261 0.000 0.862 596 Q CB -0.102 28.450 28.738 -0.311 0.000 0.905 596 Q HN 0.826 nan 8.270 nan 0.000 0.429 597 Y N -0.326 119.884 120.300 -0.150 0.000 2.557 597 Y HA 0.257 4.799 4.550 -0.013 0.000 0.247 597 Y C -0.236 175.522 175.900 -0.236 0.000 1.164 597 Y CA -0.515 57.446 58.100 -0.232 0.000 1.218 597 Y CB 0.731 39.026 38.460 -0.275 0.000 1.210 597 Y HN 0.087 nan 8.280 nan 0.000 0.529 598 N N 1.223 119.909 118.700 -0.023 0.000 2.725 598 N HA -0.204 4.528 4.740 -0.013 0.000 0.251 598 N C -0.823 174.734 175.510 0.077 0.000 1.031 598 N CA 0.541 53.613 53.050 0.038 0.000 0.720 598 N CB -1.525 36.994 38.487 0.054 0.000 0.930 598 N HN 0.371 nan 8.380 nan 0.000 0.543 599 L N 0.825 122.085 121.223 0.063 0.000 2.397 599 L HA 0.342 4.674 4.340 -0.013 0.000 0.271 599 L C -1.244 175.741 176.870 0.192 0.000 1.148 599 L CA -1.438 53.440 54.840 0.064 0.000 0.825 599 L CB 0.031 42.023 42.059 -0.112 0.000 1.117 599 L HN -0.066 nan 8.230 nan 0.000 0.456 600 P HA 0.010 nan 4.420 nan 0.000 0.271 600 P C -0.210 177.215 177.300 0.209 0.000 1.233 600 P CA -0.301 62.895 63.100 0.159 0.000 0.789 600 P CB 0.721 32.497 31.700 0.128 0.000 0.951 601 D N 0.499 120.959 120.400 0.101 0.000 2.218 601 D HA -0.121 4.511 4.640 -0.013 0.000 0.204 601 D C 0.714 177.065 176.300 0.085 0.000 0.976 601 D CA 1.202 55.203 54.000 0.002 0.000 0.853 601 D CB -0.220 40.544 40.800 -0.060 0.000 0.939 601 D HN 0.502 nan 8.370 nan 0.000 0.481 602 N N 0.614 119.411 118.700 0.162 0.000 2.376 602 N HA 0.201 4.933 4.740 -0.013 0.000 0.249 602 N C -0.590 175.124 175.510 0.341 0.000 1.140 602 N CA -0.319 52.878 53.050 0.245 0.000 0.870 602 N CB 0.271 38.891 38.487 0.221 0.000 1.124 602 N HN -0.103 nan 8.380 nan 0.000 0.505 603 A N -0.053 123.010 122.820 0.405 0.000 2.249 603 A HA 0.795 5.107 4.320 -0.013 0.000 0.314 603 A C 0.080 177.976 177.584 0.521 0.000 1.290 603 A CA -0.604 51.670 52.037 0.394 0.000 0.893 603 A CB 0.440 19.611 19.000 0.285 0.000 1.165 603 A HN 0.474 nan 8.150 nan 0.000 0.530 604 A N 2.210 125.309 122.820 0.465 0.000 2.288 604 A HA 0.750 5.062 4.320 -0.013 0.000 0.328 604 A C 0.756 178.545 177.584 0.342 0.000 1.123 604 A CA -0.378 51.891 52.037 0.386 0.000 0.861 604 A CB 1.188 20.383 19.000 0.325 0.000 1.272 604 A HN 0.864 nan 8.150 nan 0.000 0.490 605 K N -0.912 119.508 120.400 0.034 0.000 2.424 605 K HA 0.151 4.463 4.320 -0.013 0.000 0.198 605 K C -0.851 175.885 176.600 0.227 0.000 1.190 605 K CA 0.345 56.567 56.287 -0.108 0.000 0.935 605 K CB 0.494 32.502 32.500 -0.820 0.000 1.087 605 K HN 0.768 nan 8.250 nan 0.000 0.524 606 D N 1.128 121.632 120.400 0.172 0.000 2.879 606 D HA 0.249 4.881 4.640 -0.013 0.000 0.236 606 D C -1.320 174.937 176.300 -0.072 0.000 1.171 606 D CA -0.437 53.615 54.000 0.087 0.000 0.868 606 D CB 2.681 43.716 40.800 0.391 0.000 1.598 606 D HN 0.011 nan 8.370 nan 0.000 0.497 607 V N -1.263 118.367 119.914 -0.473 0.000 2.733 607 V HA 0.762 4.874 4.120 -0.013 0.000 0.306 607 V C -1.620 174.251 176.094 -0.372 0.000 1.084 607 V CA -0.794 61.274 62.300 -0.387 0.000 0.905 607 V CB 1.710 33.069 31.823 -0.773 0.000 1.010 607 V HN 0.455 nan 8.190 nan 0.000 0.424 608 W N 3.302 124.500 121.300 -0.171 0.000 2.864 608 W HA 0.854 5.507 4.660 -0.013 0.000 0.343 608 W C -0.656 175.762 176.519 -0.168 0.000 1.109 608 W CA -0.920 56.370 57.345 -0.091 0.000 1.192 608 W CB 2.035 31.520 29.460 0.042 0.000 1.426 608 W HN 0.773 nan 8.180 nan 0.000 0.529 609 I N 2.876 123.488 120.570 0.071 0.000 2.466 609 I HA 0.404 4.566 4.170 -0.013 0.000 0.289 609 I C -1.007 175.047 176.117 -0.106 0.000 1.026 609 I CA -0.624 60.598 61.300 -0.130 0.000 1.078 609 I CB 0.927 38.726 38.000 -0.335 0.000 1.249 609 I HN 0.347 nan 8.210 nan 0.000 0.429 610 N N 6.239 124.787 118.700 -0.254 0.000 2.469 610 N HA 0.474 5.206 4.740 -0.013 0.000 0.253 610 N C -0.487 174.755 175.510 -0.446 0.000 0.970 610 N CA -0.379 52.428 53.050 -0.405 0.000 0.940 610 N CB 2.084 40.027 38.487 -0.906 0.000 1.128 610 N HN 0.762 nan 8.380 nan 0.000 0.503 611 G N 1.087 109.796 108.800 -0.151 0.000 2.600 611 G HA2 0.815 4.767 3.960 -0.013 0.000 0.303 611 G HA3 0.815 4.767 3.960 -0.013 0.000 0.303 611 G C -1.297 173.875 174.900 0.453 0.000 1.253 611 G CA -0.615 44.523 45.100 0.064 0.000 0.974 611 G HN 0.430 nan 8.290 nan 0.000 0.483 612 F N -1.085 119.064 119.950 0.332 0.000 2.652 612 F HA 0.654 5.172 4.527 -0.015 0.000 0.320 612 F C -0.325 175.732 175.800 0.427 0.000 1.115 612 F CA -1.052 57.157 58.000 0.348 0.000 1.053 612 F CB 0.824 40.019 39.000 0.325 0.000 1.297 612 F HN 0.758 nan 8.300 nan 0.000 0.471 613 T N -1.046 113.755 114.554 0.412 0.000 2.938 613 T HA 0.631 4.973 4.350 -0.013 0.000 0.285 613 T C -2.447 172.453 174.700 0.333 0.000 1.028 613 T CA -2.389 59.864 62.100 0.255 0.000 1.005 613 T CB 2.025 70.940 68.868 0.078 0.000 1.157 613 T HN 0.384 nan 8.240 nan 0.000 0.550 614 P HA 0.010 nan 4.420 nan 0.000 0.234 614 P C 0.953 178.281 177.300 0.046 0.000 1.167 614 P CA 0.738 63.918 63.100 0.133 0.000 0.763 614 P CB 0.142 31.813 31.700 -0.049 0.000 0.835 615 Q N -1.504 118.273 119.800 -0.037 0.000 2.481 615 Q HA 0.047 4.379 4.340 -0.013 0.000 0.219 615 Q C -0.145 175.629 176.000 -0.376 0.000 0.920 615 Q CA 0.418 56.067 55.803 -0.257 0.000 0.915 615 Q CB 0.308 28.826 28.738 -0.367 0.000 1.057 615 Q HN 0.168 nan 8.270 nan 0.000 0.581 616 Y N -0.069 120.292 120.300 0.101 0.000 2.524 616 Y HA 0.453 4.995 4.550 -0.014 0.000 0.344 616 Y C -0.132 175.886 175.900 0.197 0.000 1.012 616 Y CA -1.016 57.148 58.100 0.107 0.000 1.068 616 Y CB 2.536 41.028 38.460 0.054 0.000 1.249 616 Y HN -0.126 nan 8.280 nan 0.000 0.468 620 V N 5.282 125.335 119.914 0.231 0.000 2.604 620 V HA 0.787 4.899 4.120 -0.013 0.000 0.305 620 V C -0.252 175.866 176.094 0.039 0.000 1.043 620 V CA -0.543 61.832 62.300 0.125 0.000 0.888 620 V CB 1.707 33.555 31.823 0.042 0.000 0.995 620 V HN 0.909 nan 8.190 nan 0.000 0.429 624 F N 0.740 120.643 119.950 -0.077 0.000 2.540 624 F HA 0.444 4.963 4.527 -0.014 0.000 0.317 624 F C 1.689 177.508 175.800 0.032 0.000 1.104 624 F CA 0.059 58.022 58.000 -0.063 0.000 0.913 624 F CB 2.475 41.391 39.000 -0.140 0.000 1.170 624 F HN 0.551 nan 8.300 nan 0.000 0.450 625 S N 1.431 117.245 115.700 0.190 0.000 2.413 625 S HA -0.208 4.254 4.470 -0.013 0.000 0.237 625 S C 0.235 174.910 174.600 0.125 0.000 1.044 625 S CA 1.499 59.787 58.200 0.147 0.000 1.024 625 S CB -0.732 62.529 63.200 0.101 0.000 0.829 625 S HN 0.750 nan 8.310 nan 0.000 0.475 626 K N -0.986 119.480 120.400 0.110 0.000 2.607 626 K HA 0.616 4.928 4.320 -0.013 0.000 0.287 626 K C -1.417 175.154 176.600 -0.049 0.000 0.996 626 K CA -1.106 55.204 56.287 0.038 0.000 0.876 626 K CB 1.389 33.896 32.500 0.011 0.000 1.496 626 K HN -0.092 nan 8.250 nan 0.000 0.415 627 V N 1.318 121.132 119.914 -0.166 0.000 2.686 627 V HA 0.295 4.407 4.120 -0.013 0.000 0.295 627 V C -0.095 175.726 176.094 -0.454 0.000 1.055 627 V CA -0.249 61.819 62.300 -0.388 0.000 1.050 627 V CB 0.486 31.862 31.823 -0.745 0.000 0.984 627 V HN 0.627 nan 8.190 nan 0.000 0.482 628 K N 2.003 122.163 120.400 -0.399 0.000 2.395 628 K HA 0.479 4.791 4.320 -0.013 0.000 0.247 628 K C -0.668 175.805 176.600 -0.211 0.000 0.973 628 K CA -1.158 54.980 56.287 -0.249 0.000 0.828 628 K CB 2.157 34.564 32.500 -0.156 0.000 1.272 628 K HN 0.618 nan 8.250 nan 0.000 0.439 629 Q N 0.346 120.077 119.800 -0.115 0.000 2.369 629 Q HA -0.108 4.224 4.340 -0.013 0.000 0.295 629 Q C -0.558 175.302 176.000 -0.232 0.000 1.075 629 Q CA 1.436 57.062 55.803 -0.296 0.000 0.941 629 Q CB -0.071 28.319 28.738 -0.582 0.000 1.260 629 Q HN 0.630 nan 8.270 nan 0.000 0.417 630 Y N 0.277 120.576 120.300 -0.002 0.000 4.885 630 Y HA -0.388 4.154 4.550 -0.014 0.000 0.251 630 Y C 1.123 176.997 175.900 -0.045 0.000 0.969 630 Y CA 0.747 58.837 58.100 -0.016 0.000 1.930 630 Y CB -1.681 36.773 38.460 -0.010 0.000 1.403 630 Y HN 0.863 nan 8.280 nan 0.000 0.507 631 G N -0.983 107.818 108.800 0.002 0.000 2.183 631 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.168 631 G HA3 -0.201 3.751 3.960 -0.013 0.000 0.168 631 G C 0.506 175.314 174.900 -0.152 0.000 1.008 631 G CA 0.199 45.255 45.100 -0.074 0.000 0.677 631 G HN 0.426 nan 8.290 nan 0.000 0.498 632 E N 0.081 120.201 120.200 -0.133 0.000 2.065 632 E HA -0.165 4.177 4.350 -0.013 0.000 0.201 632 E C 0.721 177.078 176.600 -0.405 0.000 1.016 632 E CA 1.389 57.686 56.400 -0.171 0.000 0.818 632 E CB -0.058 29.575 29.700 -0.112 0.000 0.749 632 E HN 0.404 nan 8.360 nan 0.000 0.453 633 N N 0.414 118.770 118.700 -0.573 0.000 3.025 633 N HA 0.163 4.895 4.740 -0.013 0.000 0.315 633 N C -1.486 173.218 175.510 -1.343 0.000 1.511 633 N CA 0.045 52.383 53.050 -1.186 0.000 1.097 633 N CB 1.264 39.386 38.487 -0.609 0.000 1.395 633 N HN -0.121 nan 8.380 nan 0.000 0.511 634 S N -0.498 114.553 115.700 -1.081 0.000 2.618 634 S HA 0.496 4.958 4.470 -0.013 0.000 0.277 634 S C -0.728 173.639 174.600 -0.389 0.000 1.138 634 S CA -0.660 57.215 58.200 -0.541 0.000 0.844 634 S CB 1.131 64.277 63.200 -0.089 0.000 1.127 634 S HN 0.147 nan 8.310 nan 0.000 0.474 635 F N 1.724 121.786 119.950 0.187 0.000 2.451 635 F HA 0.338 4.857 4.527 -0.013 0.000 0.356 635 F C 0.007 175.874 175.800 0.113 0.000 1.178 635 F CA -0.607 57.488 58.000 0.158 0.000 1.210 635 F CB 0.117 39.191 39.000 0.124 0.000 1.504 635 F HN 0.104 nan 8.300 nan 0.000 0.598 636 V N 3.258 123.287 119.914 0.191 0.000 2.432 636 V HA 0.710 4.822 4.120 -0.013 0.000 0.271 636 V C 0.641 176.833 176.094 0.163 0.000 1.046 636 V CA -0.248 62.156 62.300 0.173 0.000 0.945 636 V CB 0.369 32.261 31.823 0.114 0.000 0.992 636 V HN 0.982 nan 8.190 nan 0.000 0.471 637 G N 3.613 112.534 108.800 0.202 0.000 2.712 637 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.683 637 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.683 637 G C 0.152 175.168 174.900 0.193 0.000 1.320 637 G CA 0.381 45.599 45.100 0.197 0.000 0.847 637 G HN 1.041 nan 8.290 nan 0.000 0.553 638 H N 0.449 119.580 119.070 0.102 0.000 2.357 638 H HA -0.019 4.529 4.556 -0.013 0.000 0.301 638 H C 2.818 178.153 175.328 0.011 0.000 1.082 638 H CA 3.271 59.353 56.048 0.058 0.000 1.342 638 H CB -0.080 29.732 29.762 0.082 0.000 1.389 638 H HN 0.896 nan 8.280 nan 0.000 0.511 639 S N -0.711 114.936 115.700 -0.088 0.000 2.470 639 S HA -0.063 4.399 4.470 -0.013 0.000 0.225 639 S C 1.853 176.274 174.600 -0.298 0.000 1.006 639 S CA 0.516 58.621 58.200 -0.157 0.000 0.934 639 S CB -0.005 63.200 63.200 0.009 0.000 0.778 639 S HN 0.562 nan 8.310 nan 0.000 0.517 640 Q N 0.763 120.377 119.800 -0.310 0.000 2.187 640 Q HA 0.064 4.396 4.340 -0.013 0.000 0.199 640 Q C 2.082 177.771 176.000 -0.519 0.000 0.957 640 Q CA 0.911 56.327 55.803 -0.644 0.000 0.857 640 Q CB -0.192 28.468 28.738 -0.130 0.000 0.929 640 Q HN 0.676 nan 8.270 nan 0.000 0.453 641 Q N 0.504 120.150 119.800 -0.257 0.000 2.369 641 Q HA -0.100 4.232 4.340 -0.013 0.000 0.206 641 Q C 1.159 176.945 176.000 -0.356 0.000 0.963 641 Q CA 0.603 56.235 55.803 -0.285 0.000 0.894 641 Q CB 0.263 28.925 28.738 -0.127 0.000 0.965 641 Q HN 0.350 nan 8.270 nan 0.000 0.475 642 E N -0.544 119.450 120.200 -0.342 0.000 2.427 642 E HA -0.104 4.238 4.350 -0.013 0.000 0.196 642 E C 0.868 177.435 176.600 -0.056 0.000 1.028 642 E CA 0.121 56.370 56.400 -0.253 0.000 0.864 642 E CB 0.135 29.732 29.700 -0.172 0.000 0.813 642 E HN 0.492 nan 8.360 nan 0.000 0.514 643 Y N 0.411 120.691 120.300 -0.033 0.000 2.069 643 Y HA -0.236 4.306 4.550 -0.013 0.000 0.278 643 Y C -0.495 175.297 175.900 -0.182 0.000 1.175 643 Y CA 0.788 58.893 58.100 0.009 0.000 1.134 643 Y CB -1.340 37.114 38.460 -0.010 0.000 0.965 643 Y HN 0.201 nan 8.280 nan 0.000 0.498 644 P HA -0.228 nan 4.420 nan 0.000 0.217 644 P C 0.942 178.085 177.300 -0.261 0.000 1.151 644 P CA 1.975 64.918 63.100 -0.262 0.000 0.849 644 P CB -0.136 31.401 31.700 -0.272 0.000 0.787 645 Q N -2.136 117.474 119.800 -0.317 0.000 2.234 645 Q HA -0.162 4.170 4.340 -0.013 0.000 0.206 645 Q C 1.802 177.518 176.000 -0.474 0.000 0.980 645 Q CA 1.231 56.748 55.803 -0.477 0.000 0.869 645 Q CB -0.562 27.657 28.738 -0.866 0.000 0.912 645 Q HN 0.312 nan 8.270 nan 0.000 0.436 646 F N -0.370 119.328 119.950 -0.421 0.000 2.259 646 F HA -0.138 4.382 4.527 -0.012 0.000 0.298 646 F C 1.931 177.505 175.800 -0.376 0.000 1.088 646 F CA 0.448 58.294 58.000 -0.256 0.000 1.358 646 F CB -0.149 38.772 39.000 -0.130 0.000 1.040 646 F HN 0.102 nan 8.300 nan 0.000 0.505 647 L N -0.654 120.226 121.223 -0.572 0.000 2.005 647 L HA -0.208 4.124 4.340 -0.013 0.000 0.207 647 L C 2.274 179.056 176.870 -0.146 0.000 1.072 647 L CA 1.759 56.286 54.840 -0.521 0.000 0.744 647 L CB -1.332 40.338 42.059 -0.647 0.000 0.895 647 L HN 0.238 nan 8.230 nan 0.000 0.433 648 Y N 0.724 120.900 120.300 -0.206 0.000 2.069 648 Y HA -0.360 4.182 4.550 -0.013 0.000 0.278 648 Y C 2.704 178.560 175.900 -0.073 0.000 1.175 648 Y CA 2.629 60.664 58.100 -0.109 0.000 1.134 648 Y CB -0.283 38.121 38.460 -0.094 0.000 0.965 648 Y HN 0.509 nan 8.280 nan 0.000 0.498 649 E N -0.451 119.752 120.200 0.005 0.000 2.072 649 E HA -0.219 4.123 4.350 -0.013 0.000 0.190 649 E C 1.836 178.386 176.600 -0.084 0.000 0.982 649 E CA 1.210 57.582 56.400 -0.047 0.000 0.803 649 E CB -0.189 29.561 29.700 0.083 0.000 0.755 649 E HN 0.513 nan 8.360 nan 0.000 0.453 650 N N 0.566 119.257 118.700 -0.015 0.000 2.104 650 N HA -0.109 4.623 4.740 -0.013 0.000 0.190 650 N C 0.890 176.367 175.510 -0.056 0.000 1.024 650 N CA 0.736 53.792 53.050 0.010 0.000 0.853 650 N CB -0.361 38.186 38.487 0.101 0.000 1.008 650 N HN -0.007 nan 8.380 nan 0.000 0.424 654 K N 1.288 121.636 120.400 -0.088 0.000 2.313 654 K HA 0.361 4.673 4.320 -0.013 0.000 0.197 654 K C 1.827 178.389 176.600 -0.062 0.000 1.061 654 K CA 0.838 57.086 56.287 -0.065 0.000 0.980 654 K CB 0.227 32.691 32.500 -0.060 0.000 0.888 654 K HN 0.520 nan 8.250 nan 0.000 0.502 655 I N -2.131 118.384 120.570 -0.091 0.000 3.462 655 I HA 0.147 4.309 4.170 -0.013 0.000 0.290 655 I C 0.101 176.236 176.117 0.031 0.000 1.236 655 I CA -0.109 61.140 61.300 -0.085 0.000 1.418 655 I CB 0.349 38.197 38.000 -0.253 0.000 1.102 655 I HN -0.226 nan 8.210 nan 0.000 0.441 656 S N 2.371 118.086 115.700 0.025 0.000 2.560 656 S HA 0.072 4.534 4.470 -0.013 0.000 0.284 656 S C 0.400 175.037 174.600 0.062 0.000 1.327 656 S CA -0.152 58.106 58.200 0.096 0.000 1.055 656 S CB 0.867 64.076 63.200 0.014 0.000 0.868 656 S HN 0.528 nan 8.310 nan 0.000 0.506 657 S N 1.018 116.757 115.700 0.065 0.000 2.568 657 S HA 0.165 4.627 4.470 -0.013 0.000 0.282 657 S C 0.822 175.414 174.600 -0.013 0.000 1.338 657 S CA -0.294 57.914 58.200 0.013 0.000 1.045 657 S CB 0.351 63.541 63.200 -0.016 0.000 0.873 657 S HN 0.591 nan 8.310 nan 0.000 0.516 658 R N 1.227 121.716 120.500 -0.019 0.000 2.397 658 R HA 0.172 4.504 4.340 -0.013 0.000 0.241 658 R C 1.130 177.412 176.300 -0.031 0.000 0.914 658 R CA 0.568 56.651 56.100 -0.028 0.000 1.071 658 R CB -0.260 30.026 30.300 -0.025 0.000 1.116 658 R HN 0.831 nan 8.270 nan 0.000 0.524 659 D N -0.441 119.941 120.400 -0.031 0.000 2.239 659 D HA -0.107 4.525 4.640 -0.013 0.000 0.202 659 D C 1.076 177.354 176.300 -0.036 0.000 0.993 659 D CA 1.304 55.285 54.000 -0.031 0.000 0.874 659 D CB -0.354 40.427 40.800 -0.031 0.000 0.922 659 D HN 0.200 nan 8.370 nan 0.000 0.464 660 G N 0.562 109.333 108.800 -0.048 0.000 2.182 660 G HA2 -0.354 3.598 3.960 -0.013 0.000 0.248 660 G HA3 -0.354 3.598 3.960 -0.013 0.000 0.248 660 G C -0.172 174.688 174.900 -0.067 0.000 1.042 660 G CA 0.178 45.245 45.100 -0.055 0.000 0.775 660 G HN 0.668 nan 8.290 nan 0.000 0.501 661 E N 0.122 120.273 120.200 -0.081 0.000 2.414 661 E HA 0.321 4.663 4.350 -0.013 0.000 0.263 661 E C -0.029 176.473 176.600 -0.164 0.000 1.000 661 E CA -0.091 56.252 56.400 -0.095 0.000 0.914 661 E CB 0.440 30.084 29.700 -0.094 0.000 0.948 661 E HN 0.242 nan 8.360 nan 0.000 0.444 662 D N 2.579 122.897 120.400 -0.136 0.000 2.449 662 D HA 0.271 4.903 4.640 -0.013 0.000 0.250 662 D C -0.838 175.367 176.300 -0.160 0.000 1.050 662 D CA -0.683 53.201 54.000 -0.193 0.000 1.024 662 D CB 0.660 41.447 40.800 -0.022 0.000 1.218 662 D HN 0.283 nan 8.370 nan 0.000 0.566 663 F N 0.734 120.777 119.950 0.155 0.000 2.450 663 F HA 0.150 4.669 4.527 -0.014 0.000 0.339 663 F C 1.312 177.255 175.800 0.239 0.000 1.146 663 F CA -0.351 57.772 58.000 0.204 0.000 1.267 663 F CB 0.555 39.693 39.000 0.230 0.000 1.178 663 F HN -0.011 nan 8.300 nan 0.000 0.585 664 K N 3.083 123.734 120.400 0.417 0.000 2.285 664 K HA 0.238 4.550 4.320 -0.013 0.000 0.286 664 K C -0.482 176.239 176.600 0.201 0.000 1.072 664 K CA -0.431 56.000 56.287 0.239 0.000 0.913 664 K CB 0.931 33.531 32.500 0.166 0.000 1.067 664 K HN 0.687 nan 8.250 nan 0.000 0.479 665 R N 4.487 125.017 120.500 0.049 0.000 2.267 665 R HA 0.193 4.525 4.340 -0.013 0.000 0.319 665 R C -1.955 174.207 176.300 -0.230 0.000 1.067 665 R CA -1.151 54.749 56.100 -0.333 0.000 0.936 665 R CB 0.453 30.543 30.300 -0.350 0.000 1.006 665 R HN 0.548 nan 8.270 nan 0.000 0.452 666 P HA 0.110 nan 4.420 nan 0.000 0.282 666 P C -0.152 177.090 177.300 -0.097 0.000 1.259 666 P CA -0.576 62.463 63.100 -0.101 0.000 0.826 666 P CB 1.670 33.356 31.700 -0.024 0.000 1.064 667 S N -0.946 114.733 115.700 -0.036 0.000 2.603 667 S HA -0.063 4.399 4.470 -0.013 0.000 0.220 667 S C 1.317 175.917 174.600 0.001 0.000 0.967 667 S CA 0.605 58.791 58.200 -0.023 0.000 0.920 667 S CB -1.071 62.124 63.200 -0.008 0.000 0.773 667 S HN 0.495 nan 8.310 nan 0.000 0.529 668 S N 1.090 116.810 115.700 0.032 0.000 2.496 668 S HA 0.171 4.633 4.470 -0.013 0.000 0.224 668 S C 0.793 175.413 174.600 0.032 0.000 0.996 668 S CA 0.109 58.346 58.200 0.063 0.000 0.927 668 S CB -0.804 62.507 63.200 0.185 0.000 0.774 668 S HN 0.748 nan 8.310 nan 0.000 0.524 669 V N -0.045 119.885 119.914 0.026 0.000 2.966 669 V HA 0.928 5.040 4.120 -0.013 0.000 0.317 669 V C -0.302 175.796 176.094 0.006 0.000 1.070 669 V CA -0.358 61.961 62.300 0.032 0.000 1.008 669 V CB 1.576 33.452 31.823 0.088 0.000 1.070 669 V HN 0.490 nan 8.190 nan 0.000 0.457 670 S N 0.757 116.474 115.700 0.028 0.000 2.579 670 S HA 0.929 5.391 4.470 -0.013 0.000 0.272 670 S C 0.050 174.677 174.600 0.045 0.000 1.141 670 S CA 0.217 58.431 58.200 0.025 0.000 0.843 670 S CB 1.086 64.292 63.200 0.010 0.000 1.122 670 S HN 2.978 nan 8.310 nan 0.000 0.468 671 G N 1.020 109.844 108.800 0.040 0.000 2.760 671 G HA2 0.295 4.247 3.960 -0.013 0.000 0.246 671 G HA3 0.295 4.247 3.960 -0.013 0.000 0.246 671 G C -0.305 174.636 174.900 0.068 0.000 1.359 671 G CA -0.203 44.921 45.100 0.041 0.000 0.861 671 G HN 2.307 nan 8.290 nan 0.000 0.541 672 S N -1.151 114.576 115.700 0.046 0.000 2.607 672 S HA 0.717 5.179 4.470 -0.013 0.000 0.273 672 S C -0.038 174.546 174.600 -0.027 0.000 1.148 672 S CA -0.969 57.261 58.200 0.050 0.000 0.833 672 S CB 1.667 64.906 63.200 0.064 0.000 1.130 672 S HN 1.188 nan 8.310 nan 0.000 0.470 673 I N 2.777 123.301 120.570 -0.077 0.000 2.948 673 I HA 0.047 4.209 4.170 -0.013 0.000 0.303 673 I C -0.941 175.045 176.117 -0.218 0.000 1.224 673 I CA -1.098 60.060 61.300 -0.237 0.000 1.442 673 I CB -0.216 37.608 38.000 -0.292 0.000 1.328 673 I HN 0.651 nan 8.210 nan 0.000 0.578 674 P HA 0.021 nan 4.420 nan 0.000 0.255 674 P C 0.121 177.278 177.300 -0.238 0.000 1.357 674 P CA 0.239 63.043 63.100 -0.494 0.000 0.839 674 P CB 0.026 31.500 31.700 -0.377 0.000 1.356 675 S N -0.647 114.974 115.700 -0.131 0.000 2.422 675 S HA 0.360 4.822 4.470 -0.013 0.000 0.226 675 S C 0.068 174.661 174.600 -0.010 0.000 1.242 675 S CA -0.716 57.453 58.200 -0.051 0.000 1.231 675 S CB -0.806 62.373 63.200 -0.035 0.000 1.067 675 S HN -0.020 nan 8.310 nan 0.000 0.462 676 I N 3.953 124.526 120.570 0.004 0.000 2.371 676 I HA 0.323 4.485 4.170 -0.013 0.000 0.290 676 I C 0.152 176.313 176.117 0.073 0.000 1.028 676 I CA -0.467 60.870 61.300 0.062 0.000 1.345 676 I CB 0.572 38.639 38.000 0.112 0.000 1.407 676 I HN 0.552 nan 8.210 nan 0.000 0.501 677 N N 5.878 124.616 118.700 0.062 0.000 2.453 677 N HA 0.442 5.174 4.740 -0.013 0.000 0.290 677 N C -1.068 174.454 175.510 0.019 0.000 1.250 677 N CA -0.635 52.445 53.050 0.050 0.000 0.815 677 N CB 1.858 40.365 38.487 0.035 0.000 1.381 677 N HN 0.187 nan 8.380 nan 0.000 0.510 678 V N 0.966 120.857 119.914 -0.039 0.000 2.498 678 V HA 0.171 4.283 4.120 -0.013 0.000 0.279 678 V C 0.587 176.613 176.094 -0.112 0.000 1.048 678 V CA -0.640 61.567 62.300 -0.156 0.000 0.967 678 V CB 0.955 32.542 31.823 -0.393 0.000 0.988 678 V HN 0.697 nan 8.190 nan 0.000 0.473 679 S N 3.584 119.229 115.700 -0.092 0.000 2.537 679 S HA 0.346 4.808 4.470 -0.013 0.000 0.286 679 S C 1.308 175.876 174.600 -0.053 0.000 1.299 679 S CA 0.583 58.754 58.200 -0.050 0.000 1.067 679 S CB 0.525 63.708 63.200 -0.029 0.000 0.864 679 S HN 1.578 nan 8.310 nan 0.000 0.494 680 G N 2.801 111.582 108.800 -0.031 0.000 2.168 680 G HA2 -0.261 3.691 3.960 -0.013 0.000 0.257 680 G HA3 -0.261 3.691 3.960 -0.013 0.000 0.257 680 G C 0.177 175.061 174.900 -0.027 0.000 0.997 680 G CA 0.310 45.395 45.100 -0.024 0.000 0.708 680 G HN 0.714 nan 8.290 nan 0.000 0.520 681 S N -0.195 115.484 115.700 -0.035 0.000 2.327 681 S HA 0.370 4.832 4.470 -0.013 0.000 0.203 681 S C 0.031 174.633 174.600 0.005 0.000 1.326 681 S CA -0.473 57.714 58.200 -0.021 0.000 1.248 681 S CB 1.086 64.256 63.200 -0.050 0.000 1.199 681 S HN 0.556 nan 8.310 nan 0.000 0.422 682 Q N 2.959 122.763 119.800 0.007 0.000 2.320 682 Q HA -0.035 4.297 4.340 -0.013 0.000 0.311 682 Q C -0.140 175.877 176.000 0.029 0.000 1.083 682 Q CA 0.614 56.425 55.803 0.013 0.000 1.001 682 Q CB 0.276 29.017 28.738 0.004 0.000 1.074 682 Q HN 0.352 nan 8.270 nan 0.000 0.379 683 D N 2.835 123.260 120.400 0.042 0.000 2.351 683 D HA 0.022 4.654 4.640 -0.013 0.000 0.251 683 D C -0.142 176.153 176.300 -0.008 0.000 1.137 683 D CA -0.010 54.023 54.000 0.056 0.000 0.879 683 D CB 0.877 41.735 40.800 0.097 0.000 1.181 683 D HN 0.529 nan 8.370 nan 0.000 0.448 684 N N 2.321 121.007 118.700 -0.023 0.000 2.280 684 N HA 0.035 4.767 4.740 -0.013 0.000 0.192 684 N C -0.861 174.575 175.510 -0.123 0.000 1.109 684 N CA 0.003 53.019 53.050 -0.056 0.000 0.855 684 N CB 0.171 38.641 38.487 -0.028 0.000 0.974 684 N HN 0.298 nan 8.380 nan 0.000 0.482 685 N N -0.379 118.184 118.700 -0.228 0.000 2.841 685 N HA 0.166 4.898 4.740 -0.013 0.000 0.257 685 N C -1.118 174.069 175.510 -0.537 0.000 1.396 685 N CA -0.351 52.470 53.050 -0.382 0.000 0.823 685 N CB 1.228 39.432 38.487 -0.471 0.000 1.162 685 N HN 0.018 nan 8.380 nan 0.000 0.503 686 T N -2.725 111.647 114.554 -0.304 0.000 2.916 686 T HA 0.734 5.076 4.350 -0.013 0.000 0.292 686 T C -0.283 174.325 174.700 -0.154 0.000 1.064 686 T CA -0.644 61.318 62.100 -0.231 0.000 1.011 686 T CB 2.333 71.125 68.868 -0.127 0.000 1.152 686 T HN 0.046 nan 8.240 nan 0.000 0.510 687 T N 0.101 114.591 114.554 -0.106 0.000 2.896 687 T HA 0.457 4.799 4.350 -0.013 0.000 0.297 687 T C 0.360 175.041 174.700 -0.033 0.000 1.108 687 T CA -0.665 61.396 62.100 -0.065 0.000 1.004 687 T CB 1.305 70.138 68.868 -0.058 0.000 1.159 687 T HN 0.765 nan 8.240 nan 0.000 0.499 688 N N 1.985 120.670 118.700 -0.025 0.000 2.356 688 N HA 0.093 4.825 4.740 -0.013 0.000 0.178 688 N C 0.685 176.196 175.510 0.003 0.000 1.075 688 N CA -0.108 52.935 53.050 -0.011 0.000 0.889 688 N CB -0.163 38.315 38.487 -0.015 0.000 0.999 688 N HN 0.414 nan 8.380 nan 0.000 0.464 689 R N 0.476 120.977 120.500 0.001 0.000 2.594 689 R HA 0.278 4.610 4.340 -0.013 0.000 0.272 689 R C -0.567 175.748 176.300 0.025 0.000 1.074 689 R CA 0.041 56.144 56.100 0.005 0.000 1.105 689 R CB 0.521 30.816 30.300 -0.007 0.000 1.008 689 R HN 0.022 nan 8.270 nan 0.000 0.472 690 S N 0.391 116.105 115.700 0.023 0.000 2.509 690 S HA 0.110 4.572 4.470 -0.013 0.000 0.297 690 S C 1.080 175.670 174.600 -0.016 0.000 1.118 690 S CA -0.734 57.487 58.200 0.036 0.000 1.074 690 S CB 1.890 65.128 63.200 0.063 0.000 1.038 690 S HN 0.781 nan 8.310 nan 0.000 0.498 691 T N 0.555 115.089 114.554 -0.033 0.000 2.777 691 T HA -0.004 4.338 4.350 -0.013 0.000 0.266 691 T C 0.588 175.031 174.700 -0.428 0.000 1.040 691 T CA 1.081 63.086 62.100 -0.158 0.000 1.141 691 T CB -0.305 68.518 68.868 -0.074 0.000 0.868 691 T HN 0.675 nan 8.240 nan 0.000 0.444 692 H N 0.000 118.946 119.070 -0.207 0.000 2.539 692 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 692 H CA 0.000 55.853 56.048 -0.325 0.000 1.023 692 H CB 0.000 29.094 29.762 -1.113 0.000 1.292 692 H HN 0.000 nan 8.280 nan 0.000 0.496