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 1ebf_1_A DATA FIRST_RESID 2 DATA SEQUENCE STKVVNVAVI GAGVVGSAFL DQLLAMKSTI TYNLVLLAEA ERSLISKDFS DATA SEQUENCE PLNVGSDWKA ALAASTTKTL PLDDLIAHLK TSPKPVILVD NTSSAYIAGF DATA SEQUENCE YTKFVENGIS IATPNKKAFS SDLATWKALF SNKPTNGFVY HEATVGAGLP DATA SEQUENCE IISFLREIIQ TGDEVEKIEG IFSGTLSYIF NEFSTSQAND VKFSDVVKVA DATA SEQUENCE KKLGYTEPDP RDDLNGLDVA RKVTIVGRIS GVEVESPTSF PVQSLIPKPL DATA SEQUENCE ESVKSADEFL EKLSDYDKDL TQLKKEAATE NKVLRFIGKV DVATKSVSVG DATA SEQUENCE IEKYDYSHPF ASLKGSDNVI SIKTKRYTNP VVIQGAGAGA AVTAAGVLGD DATA SEQUENCE VIKIAQRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.570 174.600 -0.050 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 T N 2.263 116.789 114.554 -0.046 0.000 1.654 3 T HA -0.113 4.237 4.350 0.000 0.000 0.631 3 T C 0.534 175.178 174.700 -0.095 0.000 0.940 3 T CA 1.193 63.256 62.100 -0.062 0.000 3.353 3 T CB -0.750 68.081 68.868 -0.062 0.000 1.933 3 T HN 0.644 nan 8.240 nan 0.000 0.395 4 K N 0.480 120.832 120.400 -0.080 0.000 2.574 4 K HA 0.145 4.465 4.320 0.000 0.000 0.193 4 K C 0.548 177.072 176.600 -0.126 0.000 1.035 4 K CA 0.581 56.813 56.287 -0.092 0.000 0.982 4 K CB 0.363 32.829 32.500 -0.056 0.000 0.795 4 K HN 0.452 nan 8.250 nan 0.000 0.491 5 V N 1.673 121.509 119.914 -0.131 0.000 2.569 5 V HA 0.220 4.340 4.120 0.000 0.000 0.301 5 V C -0.559 175.439 176.094 -0.160 0.000 1.044 5 V CA -1.050 61.166 62.300 -0.139 0.000 0.874 5 V CB 1.723 33.498 31.823 -0.079 0.000 1.002 5 V HN -0.070 nan 8.190 nan 0.000 0.424 6 V N 1.665 121.447 119.914 -0.219 0.000 2.823 6 V HA 0.668 4.788 4.120 0.000 0.000 0.312 6 V C -0.542 175.505 176.094 -0.077 0.000 1.072 6 V CA -0.852 61.347 62.300 -0.169 0.000 0.937 6 V CB 2.099 33.779 31.823 -0.239 0.000 1.013 6 V HN 0.803 nan 8.190 nan 0.000 0.430 7 N N 1.717 120.399 118.700 -0.030 0.000 2.419 7 N HA 0.660 5.400 4.740 0.000 0.000 0.277 7 N C -1.040 174.512 175.510 0.071 0.000 1.006 7 N CA -0.623 52.447 53.050 0.034 0.000 0.923 7 N CB 2.162 40.663 38.487 0.023 0.000 1.140 7 N HN 0.660 nan 8.380 nan 0.000 0.488 8 V N 1.504 121.487 119.914 0.116 0.000 2.398 8 V HA 0.618 4.738 4.120 0.000 0.000 0.286 8 V C -0.067 176.092 176.094 0.107 0.000 1.026 8 V CA -0.789 61.587 62.300 0.127 0.000 0.868 8 V CB 1.209 33.142 31.823 0.183 0.000 0.982 8 V HN 0.744 nan 8.190 nan 0.000 0.443 9 A N 5.019 127.884 122.820 0.075 0.000 2.328 9 A HA 0.735 5.056 4.320 0.000 0.000 0.318 9 A C -0.582 177.005 177.584 0.005 0.000 1.347 9 A CA -0.450 51.627 52.037 0.066 0.000 0.842 9 A CB 0.801 19.855 19.000 0.091 0.000 1.148 9 A HN 0.639 nan 8.150 nan 0.000 0.499 10 V N 4.053 123.970 119.914 0.005 0.000 2.465 10 V HA 0.368 4.488 4.120 0.000 0.000 0.279 10 V C -0.022 176.038 176.094 -0.056 0.000 1.045 10 V CA 0.007 62.274 62.300 -0.056 0.000 0.938 10 V CB 1.066 32.868 31.823 -0.035 0.000 0.986 10 V HN 0.716 nan 8.190 nan 0.000 0.467 11 I N 4.141 124.658 120.570 -0.088 0.000 2.439 11 I HA 0.739 4.909 4.170 0.000 0.000 0.285 11 I C 0.350 176.434 176.117 -0.055 0.000 1.021 11 I CA -0.284 60.991 61.300 -0.041 0.000 1.091 11 I CB 1.743 39.735 38.000 -0.013 0.000 1.242 11 I HN 0.865 nan 8.210 nan 0.000 0.439 12 G N 4.557 113.338 108.800 -0.031 0.000 3.400 12 G HA2 0.240 4.201 3.960 0.000 0.000 0.679 12 G HA3 0.240 4.201 3.960 0.000 0.000 0.679 12 G C -0.631 174.245 174.900 -0.040 0.000 1.239 12 G CA -0.289 44.797 45.100 -0.023 0.000 1.049 12 G HN 0.938 nan 8.290 nan 0.000 0.539 13 A N 1.438 124.265 122.820 0.012 0.000 2.992 13 A HA 0.830 5.150 4.320 0.000 0.000 0.263 13 A C 1.104 178.766 177.584 0.130 0.000 0.928 13 A CA 1.028 53.087 52.037 0.036 0.000 1.061 13 A CB -0.016 19.036 19.000 0.086 0.000 1.173 13 A HN 2.067 nan 8.150 nan 0.000 0.482 14 G N -0.749 108.105 108.800 0.091 0.000 2.773 14 G HA2 0.406 4.366 3.960 0.000 0.000 0.186 14 G HA3 0.406 4.366 3.960 0.000 0.000 0.186 14 G C 1.113 176.078 174.900 0.108 0.000 1.411 14 G CA 0.428 45.587 45.100 0.099 0.000 1.054 14 G HN 0.238 nan 8.290 nan 0.000 0.579 15 V N -0.415 119.552 119.914 0.087 0.000 2.252 15 V HA -0.178 3.942 4.120 0.000 0.000 0.249 15 V C 2.939 179.086 176.094 0.088 0.000 1.056 15 V CA 1.887 64.238 62.300 0.084 0.000 1.022 15 V CB -0.758 31.105 31.823 0.066 0.000 0.641 15 V HN 0.320 nan 8.190 nan 0.000 0.445 16 V N 0.461 120.420 119.914 0.076 0.000 2.446 16 V HA -0.009 4.112 4.120 0.000 0.000 0.244 16 V C 2.624 178.779 176.094 0.101 0.000 1.039 16 V CA 1.727 64.075 62.300 0.080 0.000 1.045 16 V CB -1.115 30.742 31.823 0.057 0.000 0.681 16 V HN 0.592 nan 8.190 nan 0.000 0.459 17 G N 0.673 109.513 108.800 0.066 0.000 2.440 17 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 17 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 17 G C 1.867 176.809 174.900 0.070 0.000 1.154 17 G CA 1.535 46.661 45.100 0.043 0.000 0.767 17 G HN 0.638 nan 8.290 nan 0.000 0.552 18 S N 0.824 116.597 115.700 0.122 0.000 2.428 18 S HA 0.293 4.763 4.470 0.000 0.000 0.230 18 S C 2.534 177.268 174.600 0.225 0.000 1.014 18 S CA 1.268 59.604 58.200 0.227 0.000 0.957 18 S CB -0.227 63.273 63.200 0.501 0.000 0.784 18 S HN 0.558 nan 8.310 nan 0.000 0.499 19 A N 1.303 124.224 122.820 0.169 0.000 1.929 19 A HA 0.145 4.465 4.320 0.000 0.000 0.216 19 A C 1.904 179.534 177.584 0.076 0.000 1.176 19 A CA 1.131 53.242 52.037 0.122 0.000 0.628 19 A CB -1.042 18.018 19.000 0.100 0.000 0.816 19 A HN 0.576 nan 8.150 nan 0.000 0.444 20 F N 0.722 120.655 119.950 -0.027 0.000 2.095 20 F HA -0.179 4.348 4.527 0.000 0.000 0.298 20 F C 1.858 177.594 175.800 -0.107 0.000 1.104 20 F CA 1.873 59.833 58.000 -0.066 0.000 1.232 20 F CB -0.313 38.639 39.000 -0.079 0.000 0.987 20 F HN 0.145 nan 8.300 nan 0.000 0.475 21 L N 0.120 121.283 121.223 -0.099 0.000 2.042 21 L HA -0.251 4.089 4.340 0.000 0.000 0.210 21 L C 2.204 178.945 176.870 -0.214 0.000 1.076 21 L CA 1.600 56.258 54.840 -0.305 0.000 0.749 21 L CB -0.848 40.787 42.059 -0.706 0.000 0.893 21 L HN 0.111 nan 8.230 nan 0.000 0.432 22 D N -0.486 119.905 120.400 -0.015 0.000 2.117 22 D HA -0.198 4.442 4.640 0.000 0.000 0.197 22 D C 2.312 178.566 176.300 -0.076 0.000 0.987 22 D CA 1.135 55.173 54.000 0.064 0.000 0.829 22 D CB -0.147 40.728 40.800 0.125 0.000 0.961 22 D HN 0.398 nan 8.370 nan 0.000 0.460 23 Q N -0.028 119.667 119.800 -0.174 0.000 2.046 23 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 23 Q C 2.355 178.155 176.000 -0.334 0.000 0.975 23 Q CA 0.425 56.090 55.803 -0.230 0.000 0.836 23 Q CB -0.055 28.535 28.738 -0.245 0.000 0.896 23 Q HN 0.274 nan 8.270 nan 0.000 0.428 24 L N 0.717 121.614 121.223 -0.543 0.000 2.017 24 L HA -0.189 4.151 4.340 0.000 0.000 0.208 24 L C 2.020 178.719 176.870 -0.284 0.000 1.073 24 L CA 1.442 55.961 54.840 -0.536 0.000 0.745 24 L CB -0.225 41.402 42.059 -0.720 0.000 0.894 24 L HN 0.323 nan 8.230 nan 0.000 0.432 25 L N -0.301 120.806 121.223 -0.192 0.000 2.362 25 L HA -0.096 4.245 4.340 0.000 0.000 0.219 25 L C 2.345 179.187 176.870 -0.048 0.000 1.134 25 L CA 0.744 55.539 54.840 -0.074 0.000 0.807 25 L CB -0.456 41.603 42.059 0.001 0.000 0.927 25 L HN 0.302 nan 8.230 nan 0.000 0.447 26 A N -1.107 121.669 122.820 -0.074 0.000 2.303 26 A HA 0.147 4.467 4.320 0.000 0.000 0.217 26 A C 1.133 178.676 177.584 -0.067 0.000 1.205 26 A CA -0.347 51.660 52.037 -0.050 0.000 0.875 26 A CB 0.003 18.980 19.000 -0.039 0.000 0.910 26 A HN 0.257 nan 8.150 nan 0.000 0.501 27 M N 1.654 121.186 119.600 -0.113 0.000 2.246 27 M HA 0.176 4.656 4.480 0.000 0.000 0.350 27 M C -0.949 175.311 176.300 -0.068 0.000 1.406 27 M CA 0.274 55.500 55.300 -0.123 0.000 1.089 27 M CB 0.280 32.744 32.600 -0.227 0.000 1.782 27 M HN 0.159 nan 8.290 nan 0.000 0.457 28 K N 3.623 123.998 120.400 -0.041 0.000 2.213 28 K HA 0.542 4.862 4.320 0.000 0.000 0.270 28 K C -0.775 175.834 176.600 0.015 0.000 1.002 28 K CA -0.535 55.749 56.287 -0.004 0.000 0.868 28 K CB 1.764 34.261 32.500 -0.005 0.000 1.093 28 K HN 0.596 nan 8.250 nan 0.000 0.454 29 S N 0.272 116.005 115.700 0.056 0.000 2.596 29 S HA 0.248 4.718 4.470 0.000 0.000 0.270 29 S C 0.614 175.260 174.600 0.076 0.000 1.155 29 S CA -0.484 57.768 58.200 0.086 0.000 0.827 29 S CB 1.040 64.352 63.200 0.186 0.000 1.130 29 S HN 0.739 nan 8.310 nan 0.000 0.467 30 T N 0.466 115.055 114.554 0.057 0.000 3.023 30 T HA 0.295 4.645 4.350 0.000 0.000 0.266 30 T C 0.887 175.596 174.700 0.014 0.000 1.093 30 T CA 0.540 62.657 62.100 0.028 0.000 1.129 30 T CB -0.464 68.413 68.868 0.015 0.000 0.899 30 T HN 0.494 nan 8.240 nan 0.000 0.491 31 I N 2.395 122.982 120.570 0.028 0.000 2.428 31 I HA 0.217 4.387 4.170 0.000 0.000 0.289 31 I C -0.107 175.959 176.117 -0.085 0.000 1.019 31 I CA -0.580 60.668 61.300 -0.088 0.000 1.351 31 I CB 1.403 39.290 38.000 -0.188 0.000 1.412 31 I HN 0.060 nan 8.210 nan 0.000 0.513 32 T N 6.028 120.486 114.554 -0.161 0.000 2.743 32 T HA 0.351 4.701 4.350 0.000 0.000 0.293 32 T C -0.714 173.865 174.700 -0.202 0.000 0.945 32 T CA -0.129 61.929 62.100 -0.070 0.000 1.030 32 T CB 0.115 68.960 68.868 -0.037 0.000 0.912 32 T HN 0.181 nan 8.240 nan 0.000 0.483 33 Y N 3.106 123.404 120.300 -0.003 0.000 2.417 33 Y HA 0.342 4.892 4.550 0.000 0.000 0.336 33 Y C 0.677 176.584 175.900 0.012 0.000 0.961 33 Y CA -1.088 57.012 58.100 0.001 0.000 1.215 33 Y CB 0.706 39.159 38.460 -0.011 0.000 1.120 33 Y HN 0.472 nan 8.280 nan 0.000 0.499 34 N N 3.654 122.421 118.700 0.111 0.000 2.422 34 N HA 0.193 4.933 4.740 0.000 0.000 0.266 34 N C -1.066 174.514 175.510 0.116 0.000 1.007 34 N CA -0.631 52.480 53.050 0.101 0.000 0.941 34 N CB 1.955 40.490 38.487 0.079 0.000 1.115 34 N HN 0.533 nan 8.380 nan 0.000 0.492 35 L N 3.790 125.076 121.223 0.105 0.000 2.315 35 L HA 0.142 4.482 4.340 0.000 0.000 0.283 35 L C 0.906 177.839 176.870 0.105 0.000 1.089 35 L CA 0.064 54.962 54.840 0.098 0.000 0.833 35 L CB 0.669 42.768 42.059 0.066 0.000 1.170 35 L HN 0.452 nan 8.230 nan 0.000 0.442 36 V N 3.425 123.415 119.914 0.127 0.000 3.528 36 V HA 0.451 4.571 4.120 0.000 0.000 0.294 36 V C -0.218 175.951 176.094 0.125 0.000 1.404 36 V CA 0.003 62.392 62.300 0.150 0.000 1.065 36 V CB 0.323 32.303 31.823 0.263 0.000 0.904 36 V HN 0.593 nan 8.190 nan 0.000 0.435 37 L N 1.003 122.286 121.223 0.100 0.000 2.549 37 L HA 0.778 5.119 4.340 0.000 0.000 0.259 37 L C -1.867 175.030 176.870 0.046 0.000 0.934 37 L CA -0.582 54.305 54.840 0.079 0.000 0.865 37 L CB 2.283 44.403 42.059 0.102 0.000 1.352 37 L HN 0.082 nan 8.230 nan 0.000 0.410 38 L N 4.966 126.211 121.223 0.036 0.000 2.514 38 L HA 0.868 5.208 4.340 0.000 0.000 0.257 38 L C -1.002 175.886 176.870 0.031 0.000 1.101 38 L CA -0.318 54.528 54.840 0.010 0.000 0.911 38 L CB 0.852 42.922 42.059 0.019 0.000 1.162 38 L HN 0.771 nan 8.230 nan 0.000 0.477 39 A N 3.385 126.219 122.820 0.023 0.000 2.317 39 A HA 0.813 5.133 4.320 0.000 0.000 0.327 39 A C -0.255 177.352 177.584 0.039 0.000 1.178 39 A CA -0.434 51.625 52.037 0.038 0.000 0.817 39 A CB 1.169 20.195 19.000 0.044 0.000 1.189 39 A HN 0.699 nan 8.150 nan 0.000 0.489 40 E N 0.902 121.134 120.200 0.053 0.000 2.370 40 E HA 0.638 4.988 4.350 0.000 0.000 0.259 40 E C 1.100 177.730 176.600 0.050 0.000 0.947 40 E CA -0.205 56.230 56.400 0.059 0.000 0.809 40 E CB 1.850 31.597 29.700 0.079 0.000 1.300 40 E HN 0.647 nan 8.360 nan 0.000 0.419 41 A N 0.735 123.583 122.820 0.047 0.000 1.883 41 A HA -0.211 4.109 4.320 0.000 0.000 0.217 41 A C 1.595 179.193 177.584 0.023 0.000 1.186 41 A CA 2.027 54.084 52.037 0.034 0.000 0.624 41 A CB -0.577 18.440 19.000 0.028 0.000 0.822 41 A HN 0.674 nan 8.150 nan 0.000 0.444 42 E N 0.795 121.011 120.200 0.026 0.000 2.045 42 E HA -0.008 4.342 4.350 0.000 0.000 0.195 42 E C 0.941 177.554 176.600 0.022 0.000 0.953 42 E CA 0.078 56.489 56.400 0.019 0.000 0.859 42 E CB -0.746 28.966 29.700 0.020 0.000 0.854 42 E HN 0.652 nan 8.360 nan 0.000 0.471 43 R N 0.994 121.513 120.500 0.033 0.000 2.580 43 R HA 0.577 4.917 4.340 0.000 0.000 0.267 43 R C 0.033 176.359 176.300 0.042 0.000 1.125 43 R CA -0.420 55.701 56.100 0.035 0.000 1.188 43 R CB 0.597 30.922 30.300 0.042 0.000 1.155 43 R HN 0.226 nan 8.270 nan 0.000 0.586 44 S N -0.069 115.654 115.700 0.038 0.000 2.560 44 S HA 0.370 4.841 4.470 0.000 0.000 0.283 44 S C -1.277 173.345 174.600 0.035 0.000 1.141 44 S CA -0.875 57.349 58.200 0.040 0.000 0.902 44 S CB 0.984 64.201 63.200 0.028 0.000 1.104 44 S HN 0.505 nan 8.310 nan 0.000 0.454 45 L N 5.258 126.509 121.223 0.047 0.000 2.309 45 L HA 0.744 5.084 4.340 0.000 0.000 0.282 45 L C -0.366 176.521 176.870 0.027 0.000 1.036 45 L CA -0.853 54.013 54.840 0.043 0.000 0.806 45 L CB 1.314 43.415 42.059 0.070 0.000 1.220 45 L HN 0.715 nan 8.230 nan 0.000 0.429 46 I N -0.391 120.181 120.570 0.003 0.000 2.644 46 I HA 0.370 4.540 4.170 0.000 0.000 0.291 46 I C -0.583 175.508 176.117 -0.043 0.000 1.180 46 I CA -0.525 60.766 61.300 -0.016 0.000 1.040 46 I CB 2.223 40.181 38.000 -0.069 0.000 1.255 46 I HN 0.457 nan 8.210 nan 0.000 0.422 47 S N 4.119 119.803 115.700 -0.028 0.000 2.415 47 S HA 0.272 4.742 4.470 0.000 0.000 0.313 47 S C 0.794 175.279 174.600 -0.192 0.000 1.067 47 S CA -0.449 57.712 58.200 -0.066 0.000 1.099 47 S CB 0.829 64.026 63.200 -0.004 0.000 0.991 47 S HN 0.724 nan 8.310 nan 0.000 0.491 48 K N 3.386 123.667 120.400 -0.198 0.000 2.283 48 K HA -0.021 4.299 4.320 0.000 0.000 0.202 48 K C 1.479 177.905 176.600 -0.290 0.000 1.048 48 K CA 1.332 57.476 56.287 -0.239 0.000 0.948 48 K CB -0.115 32.282 32.500 -0.171 0.000 0.742 48 K HN 0.683 nan 8.250 nan 0.000 0.458 49 D N -1.053 119.226 120.400 -0.203 0.000 2.162 49 D HA -0.094 4.546 4.640 0.000 0.000 0.203 49 D C 0.008 176.314 176.300 0.011 0.000 0.967 49 D CA 0.728 54.681 54.000 -0.079 0.000 0.840 49 D CB 0.301 41.096 40.800 -0.008 0.000 0.972 49 D HN 0.249 nan 8.370 nan 0.000 0.482 50 F N -0.333 119.660 119.950 0.070 0.000 2.482 50 F HA -0.247 4.280 4.527 0.000 0.000 0.321 50 F C 0.465 176.285 175.800 0.033 0.000 0.626 50 F CA 0.195 58.221 58.000 0.042 0.000 1.642 50 F CB -1.877 37.125 39.000 0.004 0.000 2.098 50 F HN -0.067 nan 8.300 nan 0.000 0.295 51 S N -0.092 115.697 115.700 0.149 0.000 2.610 51 S HA 0.665 5.135 4.470 0.000 0.000 0.273 51 S C -2.451 172.204 174.600 0.092 0.000 1.274 51 S CA -1.495 56.767 58.200 0.104 0.000 1.023 51 S CB 1.569 64.809 63.200 0.068 0.000 0.962 51 S HN -0.113 nan 8.310 nan 0.000 0.523 52 P HA 0.104 nan 4.420 nan 0.000 0.262 52 P C -0.635 176.705 177.300 0.066 0.000 1.182 52 P CA -0.007 63.139 63.100 0.076 0.000 0.761 52 P CB 0.118 31.857 31.700 0.066 0.000 0.795 53 L N 3.350 124.615 121.223 0.070 0.000 2.513 53 L HA 0.007 4.347 4.340 0.000 0.000 0.272 53 L C 1.267 178.176 176.870 0.065 0.000 1.187 53 L CA 0.127 55.005 54.840 0.064 0.000 0.895 53 L CB -0.245 41.857 42.059 0.072 0.000 1.147 53 L HN 0.363 nan 8.230 nan 0.000 0.483 54 N N 3.457 122.190 118.700 0.055 0.000 2.819 54 N HA 0.088 4.828 4.740 0.000 0.000 0.284 54 N C 0.310 175.856 175.510 0.060 0.000 1.196 54 N CA -0.129 52.952 53.050 0.052 0.000 1.114 54 N CB 0.374 38.884 38.487 0.039 0.000 1.437 54 N HN 0.459 nan 8.380 nan 0.000 0.518 55 V N -0.195 119.766 119.914 0.079 0.000 3.346 55 V HA 0.520 4.640 4.120 0.000 0.000 0.309 55 V C 1.342 177.493 176.094 0.095 0.000 1.457 55 V CA 0.204 62.563 62.300 0.098 0.000 1.069 55 V CB -0.198 31.721 31.823 0.159 0.000 0.944 55 V HN 0.430 nan 8.190 nan 0.000 0.449 56 G N 2.673 111.518 108.800 0.074 0.000 2.665 56 G HA2 -0.408 3.552 3.960 0.000 0.000 0.326 56 G HA3 -0.408 3.552 3.960 0.000 0.000 0.326 56 G C 0.964 175.918 174.900 0.091 0.000 1.231 56 G CA 1.937 47.076 45.100 0.064 0.000 0.992 56 G HN 1.807 nan 8.290 nan 0.000 0.549 57 S N -0.878 114.874 115.700 0.088 0.000 2.780 57 S HA 0.388 4.858 4.470 0.000 0.000 0.248 57 S C 0.052 174.722 174.600 0.115 0.000 1.036 57 S CA 0.973 59.251 58.200 0.129 0.000 1.061 57 S CB 0.880 64.128 63.200 0.080 0.000 1.037 57 S HN 0.663 nan 8.310 nan 0.000 0.584 58 D N 2.278 122.707 120.400 0.049 0.000 2.514 58 D HA 0.182 4.822 4.640 0.000 0.000 0.267 58 D C 0.692 176.949 176.300 -0.071 0.000 1.165 58 D CA -0.617 53.325 54.000 -0.098 0.000 0.958 58 D CB 0.107 40.852 40.800 -0.093 0.000 0.992 58 D HN 0.553 nan 8.370 nan 0.000 0.506 59 W N 2.687 123.996 121.300 0.015 0.000 2.518 59 W HA 0.042 4.702 4.660 0.000 0.000 0.273 59 W C 1.035 177.566 176.519 0.021 0.000 1.247 59 W CA -0.096 57.261 57.345 0.021 0.000 1.288 59 W CB -0.379 29.099 29.460 0.030 0.000 1.107 59 W HN 0.094 nan 8.180 nan 0.000 0.586 60 K N 1.271 121.234 120.400 -0.728 0.000 2.063 60 K HA -0.111 4.209 4.320 0.000 0.000 0.208 60 K C 2.567 179.054 176.600 -0.187 0.000 1.048 60 K CA 2.152 58.103 56.287 -0.560 0.000 0.928 60 K CB -0.445 31.572 32.500 -0.804 0.000 0.713 60 K HN 0.117 nan 8.250 nan 0.000 0.442 61 A N 1.204 123.927 122.820 -0.162 0.000 1.968 61 A HA -0.015 4.305 4.320 0.000 0.000 0.217 61 A C 2.295 179.870 177.584 -0.016 0.000 1.169 61 A CA 1.550 53.542 52.037 -0.076 0.000 0.638 61 A CB -0.466 18.490 19.000 -0.074 0.000 0.812 61 A HN 0.321 nan 8.150 nan 0.000 0.446 62 A N -0.402 122.429 122.820 0.019 0.000 1.872 62 A HA 0.066 4.386 4.320 0.000 0.000 0.214 62 A C 2.102 179.732 177.584 0.076 0.000 1.187 62 A CA 1.554 53.625 52.037 0.057 0.000 0.614 62 A CB -0.614 18.443 19.000 0.095 0.000 0.826 62 A HN 0.614 nan 8.150 nan 0.000 0.442 63 L N -0.058 121.238 121.223 0.122 0.000 2.017 63 L HA -0.043 4.297 4.340 0.000 0.000 0.208 63 L C 2.675 179.594 176.870 0.082 0.000 1.073 63 L CA 2.251 57.173 54.840 0.138 0.000 0.745 63 L CB -0.809 41.401 42.059 0.252 0.000 0.894 63 L HN 0.339 nan 8.230 nan 0.000 0.432 64 A N -0.372 122.479 122.820 0.052 0.000 1.908 64 A HA -0.120 4.200 4.320 0.000 0.000 0.218 64 A C 2.226 179.822 177.584 0.020 0.000 1.181 64 A CA 1.714 53.766 52.037 0.026 0.000 0.627 64 A CB -1.173 17.824 19.000 -0.005 0.000 0.818 64 A HN 0.570 nan 8.150 nan 0.000 0.445 65 A N -0.843 121.988 122.820 0.018 0.000 2.276 65 A HA 0.388 4.708 4.320 0.000 0.000 0.212 65 A C 1.111 178.705 177.584 0.018 0.000 1.230 65 A CA 0.698 52.743 52.037 0.013 0.000 0.844 65 A CB -0.479 18.526 19.000 0.009 0.000 0.860 65 A HN 0.377 nan 8.150 nan 0.000 0.486 66 S N -0.124 115.592 115.700 0.027 0.000 2.480 66 S HA 0.379 4.849 4.470 0.000 0.000 0.286 66 S C 1.128 175.739 174.600 0.017 0.000 1.180 66 S CA 0.200 58.414 58.200 0.024 0.000 1.075 66 S CB 0.760 63.981 63.200 0.034 0.000 0.996 66 S HN 0.542 nan 8.310 nan 0.000 0.487 67 T N 0.763 115.323 114.554 0.009 0.000 3.092 67 T HA 0.221 4.572 4.350 0.000 0.000 0.258 67 T C 0.370 175.071 174.700 0.001 0.000 1.031 67 T CA -0.265 61.838 62.100 0.005 0.000 0.925 67 T CB -0.154 68.715 68.868 0.001 0.000 1.036 67 T HN 0.486 nan 8.240 nan 0.000 0.544 68 T N 3.665 118.219 114.554 0.000 0.000 2.737 68 T HA 0.372 4.722 4.350 0.000 0.000 0.296 68 T C 0.091 174.789 174.700 -0.004 0.000 0.922 68 T CA -0.483 61.612 62.100 -0.008 0.000 1.079 68 T CB 0.923 69.782 68.868 -0.015 0.000 0.892 68 T HN 0.346 nan 8.240 nan 0.000 0.514 69 K N 3.606 124.001 120.400 -0.007 0.000 2.382 69 K HA 0.095 4.415 4.320 0.000 0.000 0.275 69 K C 0.075 176.672 176.600 -0.005 0.000 1.009 69 K CA 0.135 56.419 56.287 -0.005 0.000 0.970 69 K CB 0.054 32.548 32.500 -0.010 0.000 0.934 69 K HN 0.433 nan 8.250 nan 0.000 0.479 70 T N 4.939 119.496 114.554 0.004 0.000 2.908 70 T HA 0.082 4.432 4.350 0.000 0.000 0.301 70 T C 0.187 174.890 174.700 0.005 0.000 1.019 70 T CA -0.139 61.969 62.100 0.012 0.000 1.152 70 T CB 0.009 68.893 68.868 0.027 0.000 0.966 70 T HN 0.397 nan 8.240 nan 0.000 0.540 71 L N 5.386 126.610 121.223 0.002 0.000 2.426 71 L HA 0.254 4.594 4.340 0.000 0.000 0.271 71 L C -1.836 175.035 176.870 0.001 0.000 1.169 71 L CA -1.999 52.836 54.840 -0.008 0.000 0.836 71 L CB 0.110 42.157 42.059 -0.020 0.000 1.112 71 L HN 0.385 nan 8.230 nan 0.000 0.465 72 P HA 0.061 nan 4.420 nan 0.000 0.271 72 P C 0.880 178.115 177.300 -0.108 0.000 1.216 72 P CA -0.290 62.819 63.100 0.015 0.000 0.776 72 P CB 0.617 32.332 31.700 0.026 0.000 0.881 73 L N 1.308 122.353 121.223 -0.298 0.000 2.089 73 L HA -0.255 4.085 4.340 0.000 0.000 0.213 73 L C 1.552 178.032 176.870 -0.650 0.000 1.079 73 L CA 1.656 56.051 54.840 -0.741 0.000 0.758 73 L CB -0.688 40.337 42.059 -1.724 0.000 0.891 73 L HN 0.483 nan 8.230 nan 0.000 0.433 74 D N 0.023 120.181 120.400 -0.404 0.000 2.178 74 D HA -0.171 4.469 4.640 0.000 0.000 0.201 74 D C 1.710 177.970 176.300 -0.066 0.000 0.980 74 D CA 1.270 55.234 54.000 -0.059 0.000 0.842 74 D CB -0.048 40.817 40.800 0.108 0.000 0.948 74 D HN 0.454 nan 8.370 nan 0.000 0.472 75 D N 0.384 120.744 120.400 -0.066 0.000 2.162 75 D HA -0.091 4.549 4.640 0.000 0.000 0.203 75 D C 2.255 178.553 176.300 -0.004 0.000 0.967 75 D CA 0.125 54.111 54.000 -0.023 0.000 0.840 75 D CB -0.036 40.752 40.800 -0.020 0.000 0.972 75 D HN 0.142 nan 8.370 nan 0.000 0.482 76 L N 1.322 122.521 121.223 -0.040 0.000 2.046 76 L HA -0.107 4.233 4.340 0.000 0.000 0.208 76 L C 2.098 178.998 176.870 0.049 0.000 1.077 76 L CA 1.404 56.262 54.840 0.030 0.000 0.747 76 L CB -0.494 41.576 42.059 0.018 0.000 0.896 76 L HN -0.056 nan 8.230 nan 0.000 0.432 77 I N -0.583 119.923 120.570 -0.107 0.000 2.353 77 I HA -0.179 3.992 4.170 0.000 0.000 0.248 77 I C 2.534 178.636 176.117 -0.025 0.000 1.119 77 I CA 0.925 62.142 61.300 -0.139 0.000 1.417 77 I CB -0.655 37.139 38.000 -0.344 0.000 1.078 77 I HN 0.314 nan 8.210 nan 0.000 0.421 78 A N 0.203 123.024 122.820 0.001 0.000 2.024 78 A HA -0.293 4.027 4.320 0.000 0.000 0.220 78 A C 2.151 179.798 177.584 0.105 0.000 1.164 78 A CA 2.159 54.219 52.037 0.038 0.000 0.643 78 A CB -0.832 18.191 19.000 0.038 0.000 0.806 78 A HN 0.555 nan 8.150 nan 0.000 0.451 79 H N -0.607 118.492 119.070 0.048 0.000 2.344 79 H HA 0.190 4.746 4.556 0.000 0.000 0.307 79 H C 1.701 177.182 175.328 0.255 0.000 1.057 79 H CA 1.387 57.504 56.048 0.114 0.000 1.373 79 H CB -0.308 29.489 29.762 0.060 0.000 1.421 79 H HN 0.273 nan 8.280 nan 0.000 0.532 80 L N 1.112 122.380 121.223 0.074 0.000 2.127 80 L HA -0.186 4.154 4.340 0.000 0.000 0.211 80 L C 2.476 179.315 176.870 -0.051 0.000 1.089 80 L CA 1.826 56.704 54.840 0.063 0.000 0.757 80 L CB -0.484 41.667 42.059 0.155 0.000 0.899 80 L HN 0.477 nan 8.230 nan 0.000 0.434 81 K N 0.001 120.383 120.400 -0.030 0.000 2.360 81 K HA -0.157 4.163 4.320 0.000 0.000 0.201 81 K C 1.590 178.127 176.600 -0.104 0.000 1.046 81 K CA 1.723 57.973 56.287 -0.062 0.000 0.940 81 K CB -0.513 31.965 32.500 -0.036 0.000 0.748 81 K HN 0.359 nan 8.250 nan 0.000 0.465 82 T N -1.906 112.589 114.554 -0.098 0.000 3.107 82 T HA 0.038 4.388 4.350 0.000 0.000 0.249 82 T C 0.765 175.261 174.700 -0.339 0.000 1.096 82 T CA -0.199 61.841 62.100 -0.100 0.000 1.012 82 T CB 0.088 68.992 68.868 0.061 0.000 0.977 82 T HN 0.185 nan 8.240 nan 0.000 0.527 83 S N 3.451 118.690 115.700 -0.769 0.000 2.563 83 S HA 0.129 4.599 4.470 0.000 0.000 0.294 83 S C -0.830 173.415 174.600 -0.592 0.000 1.279 83 S CA -1.038 56.361 58.200 -1.335 0.000 1.069 83 S CB 0.733 63.237 63.200 -1.160 0.000 0.828 83 S HN 0.316 nan 8.310 nan 0.000 0.497 84 P HA 0.118 nan 4.420 nan 0.000 0.245 84 P C -0.393 176.802 177.300 -0.174 0.000 1.212 84 P CA 0.573 63.545 63.100 -0.214 0.000 0.774 84 P CB 0.193 31.822 31.700 -0.118 0.000 0.999 85 K N 0.003 120.271 120.400 -0.219 0.000 2.443 85 K HA 0.490 4.810 4.320 0.000 0.000 0.251 85 K C -2.909 173.598 176.600 -0.156 0.000 0.972 85 K CA -2.725 53.472 56.287 -0.149 0.000 0.833 85 K CB 0.816 33.244 32.500 -0.120 0.000 1.317 85 K HN -0.243 nan 8.250 nan 0.000 0.441 86 P HA 0.018 nan 4.420 nan 0.000 0.265 86 P C -0.607 176.647 177.300 -0.077 0.000 1.187 86 P CA -0.126 62.926 63.100 -0.079 0.000 0.766 86 P CB 0.444 32.120 31.700 -0.040 0.000 0.820 87 V N 4.804 124.681 119.914 -0.062 0.000 2.581 87 V HA 0.437 4.557 4.120 0.000 0.000 0.303 87 V C 0.275 176.369 176.094 -0.000 0.000 1.041 87 V CA -0.459 61.822 62.300 -0.032 0.000 0.907 87 V CB 1.645 33.449 31.823 -0.032 0.000 0.994 87 V HN 0.354 nan 8.190 nan 0.000 0.442 88 I N 4.909 125.488 120.570 0.016 0.000 2.439 88 I HA 0.357 4.527 4.170 0.000 0.000 0.285 88 I C -0.790 175.309 176.117 -0.030 0.000 1.021 88 I CA -0.621 60.683 61.300 0.007 0.000 1.091 88 I CB 1.808 39.837 38.000 0.048 0.000 1.242 88 I HN 0.419 nan 8.210 nan 0.000 0.439 89 L N 8.497 129.647 121.223 -0.122 0.000 2.281 89 L HA 0.400 4.740 4.340 0.000 0.000 0.285 89 L C -0.519 176.209 176.870 -0.237 0.000 1.074 89 L CA 0.016 54.720 54.840 -0.227 0.000 0.817 89 L CB 1.153 42.891 42.059 -0.535 0.000 1.168 89 L HN 0.334 nan 8.230 nan 0.000 0.434 90 V N 4.714 124.503 119.914 -0.209 0.000 2.311 90 V HA 0.249 4.369 4.120 0.000 0.000 0.275 90 V C -0.453 175.477 176.094 -0.272 0.000 1.022 90 V CA -0.619 61.513 62.300 -0.280 0.000 0.830 90 V CB 1.041 32.609 31.823 -0.425 0.000 1.012 90 V HN 0.724 nan 8.190 nan 0.000 0.452 91 D N 4.342 124.615 120.400 -0.211 0.000 2.468 91 D HA 0.133 4.773 4.640 0.000 0.000 0.218 91 D C 0.260 176.514 176.300 -0.077 0.000 1.155 91 D CA -0.200 53.737 54.000 -0.105 0.000 0.924 91 D CB 0.343 41.153 40.800 0.017 0.000 1.029 91 D HN 0.366 nan 8.370 nan 0.000 0.515 92 N N 2.978 121.603 118.700 -0.125 0.000 3.209 92 N HA 0.116 4.856 4.740 0.000 0.000 0.309 92 N C -0.307 175.192 175.510 -0.018 0.000 1.384 92 N CA -0.013 52.977 53.050 -0.100 0.000 1.173 92 N CB 0.622 39.006 38.487 -0.171 0.000 1.460 92 N HN 0.553 nan 8.380 nan 0.000 0.534 93 T N -3.787 110.782 114.554 0.025 0.000 2.696 93 T HA 0.424 4.775 4.350 0.000 0.000 0.291 93 T C 0.351 175.092 174.700 0.068 0.000 1.095 93 T CA -0.680 61.450 62.100 0.049 0.000 1.026 93 T CB 1.270 70.175 68.868 0.063 0.000 1.390 93 T HN -0.023 nan 8.240 nan 0.000 0.513 94 S N -0.373 115.367 115.700 0.067 0.000 2.711 94 S HA 0.371 4.841 4.470 0.000 0.000 0.247 94 S C 0.338 174.974 174.600 0.062 0.000 1.079 94 S CA -0.449 57.792 58.200 0.068 0.000 1.050 94 S CB -0.228 63.009 63.200 0.062 0.000 0.885 94 S HN 0.833 nan 8.310 nan 0.000 0.498 95 S N 1.272 117.016 115.700 0.072 0.000 2.488 95 S HA 0.574 5.045 4.470 0.000 0.000 0.278 95 S C 1.382 176.019 174.600 0.062 0.000 1.259 95 S CA 0.037 58.292 58.200 0.091 0.000 1.061 95 S CB 0.633 63.920 63.200 0.145 0.000 0.910 95 S HN 0.669 nan 8.310 nan 0.000 0.491 96 A N 5.655 128.518 122.820 0.071 0.000 1.898 96 A HA -0.013 4.307 4.320 0.000 0.000 0.216 96 A C 1.764 179.397 177.584 0.081 0.000 1.181 96 A CA 1.371 53.429 52.037 0.036 0.000 0.620 96 A CB -1.083 17.944 19.000 0.045 0.000 0.819 96 A HN 1.024 nan 8.150 nan 0.000 0.442 97 Y N 0.902 121.230 120.300 0.047 0.000 2.053 97 Y HA -0.273 4.277 4.550 0.000 0.000 0.277 97 Y C 1.991 178.010 175.900 0.199 0.000 1.159 97 Y CA 1.954 60.124 58.100 0.116 0.000 1.125 97 Y CB -0.484 38.036 38.460 0.100 0.000 0.969 97 Y HN 0.285 nan 8.280 nan 0.000 0.492 98 I N 0.224 120.808 120.570 0.023 0.000 2.127 98 I HA -0.354 3.816 4.170 0.000 0.000 0.241 98 I C 2.743 178.890 176.117 0.050 0.000 1.075 98 I CA 1.408 62.727 61.300 0.033 0.000 1.334 98 I CB -1.030 37.056 38.000 0.143 0.000 1.040 98 I HN 0.343 nan 8.210 nan 0.000 0.405 99 A N 1.111 123.809 122.820 -0.203 0.000 1.958 99 A HA -0.223 4.098 4.320 0.000 0.000 0.221 99 A C 2.382 179.714 177.584 -0.420 0.000 1.178 99 A CA 2.133 53.729 52.037 -0.735 0.000 0.642 99 A CB -1.597 17.057 19.000 -0.578 0.000 0.816 99 A HN 0.526 nan 8.150 nan 0.000 0.453 100 G N -2.686 106.010 108.800 -0.173 0.000 2.535 100 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 100 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 100 G C 1.038 175.840 174.900 -0.163 0.000 1.122 100 G CA 0.850 45.858 45.100 -0.153 0.000 0.769 100 G HN 0.472 nan 8.290 nan 0.000 0.549 101 F N -1.182 118.733 119.950 -0.058 0.000 2.695 101 F HA 0.346 4.873 4.527 0.000 0.000 0.303 101 F C 1.991 177.986 175.800 0.325 0.000 1.091 101 F CA -0.812 57.215 58.000 0.046 0.000 1.300 101 F CB 0.150 39.136 39.000 -0.023 0.000 1.071 101 F HN 0.136 nan 8.300 nan 0.000 0.578 102 Y N 0.205 120.629 120.300 0.206 0.000 2.040 102 Y HA -0.403 4.147 4.550 0.000 0.000 0.275 102 Y C 2.604 178.553 175.900 0.082 0.000 1.171 102 Y CA 1.581 59.763 58.100 0.136 0.000 1.123 102 Y CB -0.900 37.472 38.460 -0.147 0.000 0.963 102 Y HN -0.102 nan 8.280 nan 0.000 0.493 103 T N -0.095 114.529 114.554 0.117 0.000 2.685 103 T HA -0.296 4.054 4.350 0.000 0.000 0.268 103 T C 1.741 176.442 174.700 0.001 0.000 1.034 103 T CA 1.925 64.022 62.100 -0.005 0.000 1.149 103 T CB -0.312 68.512 68.868 -0.072 0.000 0.860 103 T HN 0.266 nan 8.240 nan 0.000 0.449 104 K N -0.395 120.005 120.400 0.001 0.000 2.155 104 K HA -0.004 4.316 4.320 0.000 0.000 0.203 104 K C 1.949 178.531 176.600 -0.029 0.000 1.052 104 K CA 0.909 57.170 56.287 -0.043 0.000 0.948 104 K CB -0.197 32.260 32.500 -0.071 0.000 0.728 104 K HN 0.311 nan 8.250 nan 0.000 0.448 105 F N 0.372 120.340 119.950 0.029 0.000 2.075 105 F HA -0.241 4.286 4.527 0.000 0.000 0.297 105 F C 2.264 178.022 175.800 -0.070 0.000 1.113 105 F CA 1.067 59.056 58.000 -0.019 0.000 1.218 105 F CB -0.474 38.488 39.000 -0.063 0.000 0.984 105 F HN -0.201 nan 8.300 nan 0.000 0.472 106 V N -0.001 119.982 119.914 0.116 0.000 2.287 106 V HA -0.343 3.777 4.120 0.000 0.000 0.248 106 V C 2.223 178.290 176.094 -0.046 0.000 1.053 106 V CA 2.301 64.591 62.300 -0.016 0.000 1.027 106 V CB -0.655 31.125 31.823 -0.071 0.000 0.646 106 V HN 0.370 nan 8.190 nan 0.000 0.447 107 E N -0.114 120.063 120.200 -0.038 0.000 2.333 107 E HA -0.183 4.167 4.350 0.000 0.000 0.198 107 E C 1.569 178.139 176.600 -0.051 0.000 1.007 107 E CA 0.793 57.161 56.400 -0.053 0.000 0.845 107 E CB -0.071 29.598 29.700 -0.052 0.000 0.766 107 E HN 0.631 nan 8.360 nan 0.000 0.507 108 N N -0.478 118.199 118.700 -0.039 0.000 2.276 108 N HA 0.035 4.775 4.740 0.000 0.000 0.212 108 N C 0.333 175.817 175.510 -0.043 0.000 1.127 108 N CA 0.592 53.617 53.050 -0.042 0.000 0.834 108 N CB 1.119 39.578 38.487 -0.046 0.000 1.014 108 N HN 0.252 nan 8.380 nan 0.000 0.491 109 G N 1.524 110.289 108.800 -0.058 0.000 2.160 109 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 109 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 109 G C -0.016 174.844 174.900 -0.066 0.000 1.008 109 G CA -0.022 45.027 45.100 -0.086 0.000 0.724 109 G HN 0.329 nan 8.290 nan 0.000 0.514 110 I N 1.427 121.990 120.570 -0.012 0.000 2.339 110 I HA 0.364 4.534 4.170 0.000 0.000 0.290 110 I C 0.726 176.838 176.117 -0.009 0.000 0.994 110 I CA -0.622 60.693 61.300 0.026 0.000 1.191 110 I CB 1.688 39.787 38.000 0.166 0.000 1.343 110 I HN 0.067 nan 8.210 nan 0.000 0.458 111 S N 6.437 122.126 115.700 -0.019 0.000 2.614 111 S HA 0.605 5.075 4.470 0.000 0.000 0.265 111 S C -0.159 174.399 174.600 -0.072 0.000 1.303 111 S CA -0.321 57.880 58.200 0.003 0.000 1.000 111 S CB 0.991 64.260 63.200 0.115 0.000 0.935 111 S HN 0.353 nan 8.310 nan 0.000 0.551 112 I N 0.924 121.456 120.570 -0.062 0.000 2.533 112 I HA 0.586 4.756 4.170 0.000 0.000 0.290 112 I C -0.538 175.574 176.117 -0.009 0.000 1.056 112 I CA -0.719 60.471 61.300 -0.182 0.000 1.057 112 I CB 1.945 39.666 38.000 -0.465 0.000 1.240 112 I HN 0.627 nan 8.210 nan 0.000 0.423 113 A N 3.857 126.649 122.820 -0.047 0.000 2.330 113 A HA 0.892 5.213 4.320 0.000 0.000 0.313 113 A C -0.538 177.031 177.584 -0.024 0.000 1.124 113 A CA -0.522 51.532 52.037 0.027 0.000 0.774 113 A CB 1.792 20.790 19.000 -0.003 0.000 1.198 113 A HN 0.663 nan 8.150 nan 0.000 0.465 114 T N 2.420 117.014 114.554 0.067 0.000 2.827 114 T HA 0.659 5.009 4.350 0.000 0.000 0.328 114 T C -2.828 171.944 174.700 0.118 0.000 1.598 114 T CA -0.557 61.591 62.100 0.079 0.000 1.043 114 T CB 2.129 71.120 68.868 0.205 0.000 1.447 114 T HN 0.332 nan 8.240 nan 0.000 0.491 115 P HA 0.238 nan 4.420 nan 0.000 0.282 115 P C -0.153 177.235 177.300 0.147 0.000 1.327 115 P CA -0.211 62.946 63.100 0.095 0.000 0.949 115 P CB 0.198 31.930 31.700 0.054 0.000 1.445 116 N N 1.697 120.524 118.700 0.213 0.000 2.416 116 N HA 0.024 4.764 4.740 0.000 0.000 0.265 116 N C 0.919 176.627 175.510 0.330 0.000 1.195 116 N CA 0.382 53.569 53.050 0.228 0.000 0.943 116 N CB 0.588 39.212 38.487 0.229 0.000 1.115 116 N HN -0.050 nan 8.380 nan 0.000 0.481 117 K N 2.664 123.212 120.400 0.247 0.000 2.296 117 K HA -0.022 4.298 4.320 0.000 0.000 0.200 117 K C 1.380 178.143 176.600 0.272 0.000 1.048 117 K CA 0.339 56.809 56.287 0.304 0.000 0.966 117 K CB 0.278 32.897 32.500 0.198 0.000 0.754 117 K HN 0.425 nan 8.250 nan 0.000 0.466 118 K N 1.126 121.598 120.400 0.119 0.000 2.001 118 K HA -0.223 4.097 4.320 0.000 0.000 0.223 118 K C 2.146 178.682 176.600 -0.107 0.000 1.055 118 K CA 2.054 58.336 56.287 -0.009 0.000 0.965 118 K CB -0.901 31.545 32.500 -0.090 0.000 0.730 118 K HN 0.174 nan 8.250 nan 0.000 0.449 119 A N 0.361 122.952 122.820 -0.382 0.000 2.070 119 A HA -0.102 4.219 4.320 0.000 0.000 0.220 119 A C 1.898 179.191 177.584 -0.485 0.000 1.159 119 A CA 1.266 52.938 52.037 -0.609 0.000 0.656 119 A CB -0.695 17.604 19.000 -1.168 0.000 0.800 119 A HN 0.306 nan 8.150 nan 0.000 0.453 120 F N -0.079 119.902 119.950 0.052 0.000 2.776 120 F HA 0.096 4.624 4.527 0.000 0.000 0.300 120 F C 1.539 177.536 175.800 0.329 0.000 1.116 120 F CA 0.766 58.925 58.000 0.265 0.000 1.375 120 F CB 0.322 39.433 39.000 0.184 0.000 1.109 120 F HN 0.199 nan 8.300 nan 0.000 0.585 121 S N -1.575 114.294 115.700 0.281 0.000 2.809 121 S HA 0.333 4.803 4.470 0.000 0.000 0.248 121 S C 0.361 175.019 174.600 0.096 0.000 1.071 121 S CA -0.023 58.288 58.200 0.186 0.000 1.059 121 S CB -0.462 62.838 63.200 0.167 0.000 0.923 121 S HN 0.159 nan 8.310 nan 0.000 0.516 122 S N 0.582 116.326 115.700 0.074 0.000 4.225 122 S HA 0.439 4.910 4.470 0.000 0.000 0.215 122 S C -0.290 174.332 174.600 0.036 0.000 1.051 122 S CA -0.610 57.605 58.200 0.025 0.000 1.729 122 S CB -0.410 62.776 63.200 -0.024 0.000 0.892 122 S HN 0.257 nan 8.310 nan 0.000 0.720 123 D N 0.913 121.322 120.400 0.015 0.000 2.515 123 D HA 0.025 4.666 4.640 0.000 0.000 0.232 123 D C 0.688 177.032 176.300 0.072 0.000 1.157 123 D CA 0.113 54.127 54.000 0.024 0.000 0.871 123 D CB 0.678 41.480 40.800 0.002 0.000 1.200 123 D HN 0.321 nan 8.370 nan 0.000 0.466 124 L N 3.084 124.343 121.223 0.061 0.000 2.270 124 L HA 0.007 4.347 4.340 0.000 0.000 0.210 124 L C 2.038 178.996 176.870 0.146 0.000 1.104 124 L CA 1.330 56.223 54.840 0.088 0.000 0.804 124 L CB -0.612 41.463 42.059 0.027 0.000 0.937 124 L HN 0.513 nan 8.230 nan 0.000 0.450 125 A N -1.717 121.156 122.820 0.087 0.000 1.970 125 A HA -0.095 4.225 4.320 0.000 0.000 0.216 125 A C 2.174 179.796 177.584 0.063 0.000 1.170 125 A CA 1.752 53.833 52.037 0.072 0.000 0.645 125 A CB -0.861 18.155 19.000 0.027 0.000 0.816 125 A HN 0.431 nan 8.150 nan 0.000 0.447 126 T N -0.867 113.713 114.554 0.044 0.000 2.708 126 T HA -0.196 4.154 4.350 0.000 0.000 0.266 126 T C 1.637 176.327 174.700 -0.016 0.000 1.037 126 T CA 1.252 63.339 62.100 -0.021 0.000 1.146 126 T CB -0.387 68.448 68.868 -0.055 0.000 0.865 126 T HN 0.716 nan 8.240 nan 0.000 0.435 127 W N 2.747 124.003 121.300 -0.075 0.000 2.317 127 W HA -0.166 4.494 4.660 0.001 0.000 0.318 127 W C 2.179 178.722 176.519 0.040 0.000 1.227 127 W CA 1.676 59.020 57.345 -0.002 0.000 1.269 127 W CB -0.482 29.049 29.460 0.119 0.000 1.155 127 W HN 0.215 nan 8.180 nan 0.000 0.484 128 K N 0.536 121.131 120.400 0.325 0.000 2.147 128 K HA -0.144 4.176 4.320 0.000 0.000 0.205 128 K C 2.221 178.833 176.600 0.019 0.000 1.049 128 K CA 1.664 58.086 56.287 0.226 0.000 0.936 128 K CB -0.392 32.240 32.500 0.220 0.000 0.722 128 K HN 0.065 nan 8.250 nan 0.000 0.446 129 A N 1.285 124.076 122.820 -0.049 0.000 1.930 129 A HA -0.080 4.240 4.320 0.000 0.000 0.217 129 A C 2.053 179.509 177.584 -0.213 0.000 1.175 129 A CA 1.027 53.004 52.037 -0.100 0.000 0.627 129 A CB -0.461 18.485 19.000 -0.090 0.000 0.815 129 A HN 0.305 nan 8.150 nan 0.000 0.443 130 L N -2.138 118.835 121.223 -0.415 0.000 2.141 130 L HA -0.076 4.264 4.340 0.000 0.000 0.209 130 L C 1.206 177.605 176.870 -0.784 0.000 1.094 130 L CA 0.982 55.405 54.840 -0.695 0.000 0.763 130 L CB -0.342 41.044 42.059 -1.122 0.000 0.908 130 L HN 0.443 nan 8.230 nan 0.000 0.437 131 F N -2.006 117.821 119.950 -0.206 0.000 2.750 131 F HA 0.161 4.688 4.527 0.000 0.000 0.297 131 F C 2.068 177.835 175.800 -0.054 0.000 1.138 131 F CA -0.221 57.691 58.000 -0.147 0.000 1.346 131 F CB 0.214 39.070 39.000 -0.239 0.000 0.965 131 F HN -0.134 nan 8.300 nan 0.000 0.514 132 S N 0.804 116.529 115.700 0.041 0.000 2.387 132 S HA -0.161 4.309 4.470 0.000 0.000 0.226 132 S C 1.062 175.695 174.600 0.056 0.000 1.026 132 S CA 1.159 59.387 58.200 0.047 0.000 0.972 132 S CB -0.446 62.755 63.200 0.001 0.000 0.814 132 S HN 0.637 nan 8.310 nan 0.000 0.477 133 N N 0.659 119.385 118.700 0.042 0.000 2.735 133 N HA -0.143 4.597 4.740 0.000 0.000 0.248 133 N C -0.947 174.571 175.510 0.013 0.000 1.083 133 N CA 0.267 53.349 53.050 0.053 0.000 0.703 133 N CB -0.905 37.680 38.487 0.164 0.000 1.005 133 N HN 0.517 nan 8.380 nan 0.000 0.550 134 K N 0.675 121.061 120.400 -0.023 0.000 2.336 134 K HA 0.128 4.448 4.320 0.000 0.000 0.262 134 K C -2.250 174.321 176.600 -0.049 0.000 0.992 134 K CA -0.862 55.410 56.287 -0.025 0.000 0.927 134 K CB 0.158 32.637 32.500 -0.034 0.000 0.956 134 K HN -0.033 nan 8.250 nan 0.000 0.495 135 P HA -0.143 nan 4.420 nan 0.000 0.264 135 P C 0.261 177.517 177.300 -0.075 0.000 1.183 135 P CA 0.858 63.936 63.100 -0.037 0.000 0.763 135 P CB 0.436 32.126 31.700 -0.017 0.000 0.807 136 T N -1.100 113.396 114.554 -0.096 0.000 9.639 136 T HA -0.302 4.048 4.350 0.000 0.000 0.362 136 T C 0.374 174.961 174.700 -0.189 0.000 1.812 136 T CA 1.321 63.348 62.100 -0.122 0.000 2.782 136 T CB -2.658 66.162 68.868 -0.080 0.000 2.606 136 T HN 0.572 nan 8.240 nan 0.000 1.105 137 N N 1.945 120.518 118.700 -0.210 0.000 2.453 137 N HA 0.461 5.201 4.740 0.000 0.000 0.253 137 N C 0.843 176.116 175.510 -0.394 0.000 1.252 137 N CA -0.108 52.804 53.050 -0.229 0.000 0.917 137 N CB 0.389 38.771 38.487 -0.175 0.000 1.117 137 N HN 0.666 nan 8.380 nan 0.000 0.442 138 G N 0.854 109.486 108.800 -0.280 0.000 2.544 138 G HA2 0.192 4.152 3.960 0.000 0.000 0.242 138 G HA3 0.192 4.152 3.960 0.000 0.000 0.242 138 G C -0.678 174.039 174.900 -0.305 0.000 1.247 138 G CA -0.364 44.563 45.100 -0.287 0.000 0.840 138 G HN 0.382 nan 8.290 nan 0.000 0.578 139 F N 0.075 120.069 119.950 0.074 0.000 2.394 139 F HA 0.406 4.933 4.527 0.000 0.000 0.340 139 F C 0.435 176.349 175.800 0.190 0.000 1.105 139 F CA -0.664 57.431 58.000 0.158 0.000 1.124 139 F CB 2.008 41.185 39.000 0.294 0.000 1.145 139 F HN 0.104 nan 8.300 nan 0.000 0.505 140 V N 4.065 124.188 119.914 0.348 0.000 2.357 140 V HA 0.297 4.417 4.120 0.000 0.000 0.284 140 V C -0.880 175.454 176.094 0.401 0.000 1.018 140 V CA -0.963 61.505 62.300 0.280 0.000 0.841 140 V CB 0.691 32.541 31.823 0.043 0.000 0.991 140 V HN 0.581 nan 8.190 nan 0.000 0.437 141 Y N 4.260 124.712 120.300 0.252 0.000 2.364 141 Y HA 0.547 5.098 4.550 0.000 0.000 0.340 141 Y C 0.785 176.792 175.900 0.177 0.000 0.975 141 Y CA -0.751 57.474 58.100 0.209 0.000 1.089 141 Y CB 1.750 40.265 38.460 0.092 0.000 1.192 141 Y HN 0.800 nan 8.280 nan 0.000 0.454 142 H N 1.595 120.639 119.070 -0.044 0.000 2.790 142 H HA 0.217 4.773 4.556 0.000 0.000 0.232 142 H C 0.674 175.904 175.328 -0.163 0.000 1.313 142 H CA -0.284 55.613 56.048 -0.253 0.000 1.011 142 H CB -0.007 29.128 29.762 -1.046 0.000 2.105 142 H HN 0.698 nan 8.280 nan 0.000 0.580 143 E N 2.477 122.564 120.200 -0.188 0.000 2.086 143 E HA -0.161 4.190 4.350 0.000 0.000 0.200 143 E C 2.078 178.631 176.600 -0.078 0.000 1.012 143 E CA 2.221 58.532 56.400 -0.149 0.000 0.812 143 E CB -0.295 29.389 29.700 -0.027 0.000 0.743 143 E HN 0.580 nan 8.360 nan 0.000 0.453 144 A N -0.361 122.448 122.820 -0.019 0.000 2.239 144 A HA -0.065 4.256 4.320 0.000 0.000 0.209 144 A C 2.098 179.703 177.584 0.034 0.000 1.171 144 A CA 1.581 53.628 52.037 0.017 0.000 0.768 144 A CB -1.018 18.003 19.000 0.035 0.000 0.790 144 A HN 0.486 nan 8.150 nan 0.000 0.478 145 T N -2.914 111.652 114.554 0.020 0.000 2.951 145 T HA 0.115 4.465 4.350 0.000 0.000 0.268 145 T C 0.599 175.345 174.700 0.078 0.000 1.073 145 T CA 1.064 63.206 62.100 0.069 0.000 1.134 145 T CB -0.383 68.538 68.868 0.089 0.000 0.884 145 T HN 0.943 nan 8.240 nan 0.000 0.479 146 V N -0.957 118.991 119.914 0.056 0.000 2.509 146 V HA 0.699 4.819 4.120 0.000 0.000 0.289 146 V C 0.366 176.531 176.094 0.117 0.000 1.026 146 V CA 0.245 62.603 62.300 0.097 0.000 0.872 146 V CB 0.649 32.505 31.823 0.055 0.000 1.017 146 V HN 0.853 nan 8.190 nan 0.000 0.436 147 G N 4.156 113.037 108.800 0.135 0.000 2.134 147 G HA2 0.148 4.108 3.960 0.000 0.000 0.209 147 G HA3 0.148 4.108 3.960 0.000 0.000 0.209 147 G C 1.229 176.156 174.900 0.046 0.000 0.993 147 G CA 0.962 46.116 45.100 0.091 0.000 0.669 147 G HN 2.725 nan 8.290 nan 0.000 0.519 148 A N -1.159 121.689 122.820 0.048 0.000 5.236 148 A HA 0.096 4.416 4.320 0.000 0.000 0.326 148 A C 2.560 180.158 177.584 0.023 0.000 1.825 148 A CA 2.976 55.033 52.037 0.034 0.000 0.710 148 A CB -1.243 17.773 19.000 0.025 0.000 1.383 148 A HN 2.246 nan 8.150 nan 0.000 0.386 149 G N -0.795 108.014 108.800 0.015 0.000 3.284 149 G HA2 0.483 4.443 3.960 0.000 0.000 0.236 149 G HA3 0.483 4.443 3.960 0.000 0.000 0.236 149 G C 0.400 175.300 174.900 -0.000 0.000 1.158 149 G CA 0.357 45.463 45.100 0.010 0.000 0.774 149 G HN 0.652 nan 8.290 nan 0.000 0.545 150 L N 1.476 122.697 121.223 -0.003 0.000 2.439 150 L HA 0.260 4.600 4.340 0.000 0.000 0.269 150 L C -1.683 175.182 176.870 -0.009 0.000 1.179 150 L CA -1.683 53.148 54.840 -0.015 0.000 0.828 150 L CB 0.926 42.973 42.059 -0.019 0.000 1.106 150 L HN -0.044 nan 8.230 nan 0.000 0.467 151 P HA 0.187 nan 4.420 nan 0.000 0.256 151 P C 0.157 177.468 177.300 0.019 0.000 1.689 151 P CA 0.196 63.293 63.100 -0.005 0.000 1.124 151 P CB 0.497 32.178 31.700 -0.033 0.000 1.766 152 I N 1.848 122.446 120.570 0.047 0.000 3.393 152 I HA 0.050 4.220 4.170 0.000 0.000 0.250 152 I C 2.394 178.568 176.117 0.094 0.000 1.122 152 I CA -0.080 61.275 61.300 0.092 0.000 1.484 152 I CB -0.110 37.936 38.000 0.077 0.000 1.468 152 I HN 0.007 nan 8.210 nan 0.000 0.461 153 I N 1.409 121.979 120.570 -0.001 0.000 2.226 153 I HA -0.268 3.903 4.170 0.000 0.000 0.245 153 I C 2.743 178.816 176.117 -0.074 0.000 1.100 153 I CA 1.832 63.082 61.300 -0.084 0.000 1.374 153 I CB -0.291 37.555 38.000 -0.257 0.000 1.057 153 I HN 0.313 nan 8.210 nan 0.000 0.413 154 S N 1.111 116.794 115.700 -0.028 0.000 2.368 154 S HA -0.247 4.223 4.470 0.000 0.000 0.225 154 S C 2.016 176.648 174.600 0.054 0.000 1.030 154 S CA 1.035 59.239 58.200 0.007 0.000 0.999 154 S CB -1.060 62.177 63.200 0.062 0.000 0.844 154 S HN 0.449 nan 8.310 nan 0.000 0.459 155 F N 2.625 122.546 119.950 -0.047 0.000 2.134 155 F HA 0.088 4.615 4.527 0.000 0.000 0.299 155 F C 1.917 177.691 175.800 -0.043 0.000 1.097 155 F CA 0.856 58.830 58.000 -0.043 0.000 1.264 155 F CB -0.550 38.416 39.000 -0.058 0.000 1.001 155 F HN 0.135 nan 8.300 nan 0.000 0.479 156 L N -0.065 121.056 121.223 -0.170 0.000 1.994 156 L HA -0.218 4.122 4.340 0.000 0.000 0.208 156 L C 2.717 179.459 176.870 -0.213 0.000 1.071 156 L CA 1.605 56.300 54.840 -0.242 0.000 0.745 156 L CB -0.671 41.334 42.059 -0.090 0.000 0.892 156 L HN 0.018 nan 8.230 nan 0.000 0.431 157 R N -0.302 120.107 120.500 -0.152 0.000 2.091 157 R HA -0.216 4.125 4.340 0.000 0.000 0.238 157 R C 2.233 178.457 176.300 -0.127 0.000 1.136 157 R CA 1.604 57.620 56.100 -0.139 0.000 0.959 157 R CB -0.321 29.885 30.300 -0.157 0.000 0.856 157 R HN 0.436 nan 8.270 nan 0.000 0.437 158 E N 0.727 120.849 120.200 -0.129 0.000 2.031 158 E HA -0.201 4.149 4.350 0.000 0.000 0.193 158 E C 1.924 178.446 176.600 -0.130 0.000 0.994 158 E CA 1.039 57.381 56.400 -0.096 0.000 0.800 158 E CB 0.118 29.790 29.700 -0.048 0.000 0.752 158 E HN 0.098 nan 8.360 nan 0.000 0.447 159 I N 1.801 122.219 120.570 -0.253 0.000 2.118 159 I HA -0.306 3.865 4.170 0.000 0.000 0.241 159 I C 2.460 178.500 176.117 -0.129 0.000 1.070 159 I CA 1.109 62.266 61.300 -0.238 0.000 1.327 159 I CB -1.168 36.548 38.000 -0.472 0.000 1.034 159 I HN 0.283 nan 8.210 nan 0.000 0.405 160 I N 0.451 120.944 120.570 -0.129 0.000 2.264 160 I HA -0.280 3.891 4.170 0.000 0.000 0.248 160 I C 2.561 178.647 176.117 -0.052 0.000 1.111 160 I CA 1.305 62.560 61.300 -0.076 0.000 1.382 160 I CB -1.538 36.420 38.000 -0.069 0.000 1.060 160 I HN 0.405 nan 8.210 nan 0.000 0.418 161 Q N 0.303 120.069 119.800 -0.056 0.000 2.096 161 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 161 Q C 2.090 178.076 176.000 -0.024 0.000 0.982 161 Q CA 2.346 58.128 55.803 -0.034 0.000 0.850 161 Q CB -0.297 28.421 28.738 -0.034 0.000 0.901 161 Q HN 0.694 nan 8.270 nan 0.000 0.422 162 T N -3.758 110.779 114.554 -0.028 0.000 3.113 162 T HA 0.147 4.497 4.350 0.000 0.000 0.263 162 T C 1.281 175.972 174.700 -0.015 0.000 1.143 162 T CA 0.769 62.859 62.100 -0.017 0.000 1.090 162 T CB 0.401 69.261 68.868 -0.012 0.000 0.922 162 T HN 0.473 nan 8.240 nan 0.000 0.521 163 G N 0.468 109.257 108.800 -0.019 0.000 2.192 163 G HA2 -0.161 3.799 3.960 0.000 0.000 0.193 163 G HA3 -0.161 3.799 3.960 0.000 0.000 0.193 163 G C -0.244 174.647 174.900 -0.015 0.000 0.999 163 G CA -0.071 45.020 45.100 -0.014 0.000 0.659 163 G HN 0.643 nan 8.290 nan 0.000 0.503 164 D N 1.148 121.537 120.400 -0.018 0.000 2.357 164 D HA 0.490 5.130 4.640 0.000 0.000 0.242 164 D C 0.253 176.546 176.300 -0.011 0.000 1.153 164 D CA 0.316 54.312 54.000 -0.007 0.000 0.918 164 D CB 0.566 41.370 40.800 0.007 0.000 1.181 164 D HN 0.462 nan 8.370 nan 0.000 0.435 165 E N 0.694 120.896 120.200 0.002 0.000 2.246 165 E HA 0.320 4.670 4.350 0.000 0.000 0.266 165 E C -0.742 175.862 176.600 0.007 0.000 0.880 165 E CA -0.914 55.485 56.400 -0.002 0.000 0.762 165 E CB 2.130 31.829 29.700 -0.001 0.000 1.180 165 E HN 0.121 nan 8.360 nan 0.000 0.416 166 V N 2.953 122.864 119.914 -0.005 0.000 2.715 166 V HA -0.008 4.112 4.120 0.000 0.000 0.299 166 V C 0.828 176.925 176.094 0.005 0.000 1.054 166 V CA 0.672 62.974 62.300 0.003 0.000 1.077 166 V CB 0.996 32.812 31.823 -0.012 0.000 0.972 166 V HN 0.841 nan 8.190 nan 0.000 0.484 167 E N 2.087 122.297 120.200 0.017 0.000 2.444 167 E HA 0.272 4.622 4.350 0.000 0.000 0.203 167 E C -0.167 176.439 176.600 0.011 0.000 0.847 167 E CA 0.040 56.447 56.400 0.012 0.000 1.142 167 E CB 0.763 30.475 29.700 0.020 0.000 1.125 167 E HN 0.594 nan 8.360 nan 0.000 0.521 168 K N 0.844 121.260 120.400 0.027 0.000 2.525 168 K HA 0.542 4.862 4.320 0.000 0.000 0.254 168 K C -1.340 175.296 176.600 0.059 0.000 0.934 168 K CA -0.306 56.000 56.287 0.033 0.000 0.802 168 K CB 2.654 35.173 32.500 0.033 0.000 1.295 168 K HN -0.079 nan 8.250 nan 0.000 0.433 169 I N 2.105 122.718 120.570 0.071 0.000 2.769 169 I HA 0.322 4.492 4.170 0.000 0.000 0.298 169 I C -1.004 175.219 176.117 0.176 0.000 1.128 169 I CA -0.713 60.663 61.300 0.126 0.000 1.031 169 I CB 2.565 40.637 38.000 0.121 0.000 1.235 169 I HN 0.703 nan 8.210 nan 0.000 0.423 170 E N 3.786 124.142 120.200 0.261 0.000 2.372 170 E HA 0.826 5.177 4.350 0.000 0.000 0.279 170 E C -1.147 175.668 176.600 0.358 0.000 0.946 170 E CA -0.992 55.608 56.400 0.334 0.000 0.769 170 E CB 2.855 32.745 29.700 0.316 0.000 1.230 170 E HN 0.753 nan 8.360 nan 0.000 0.442 171 G N 1.060 109.962 108.800 0.169 0.000 2.506 171 G HA2 0.454 4.414 3.960 0.000 0.000 0.292 171 G HA3 0.454 4.414 3.960 0.000 0.000 0.292 171 G C -1.546 172.785 174.900 -0.948 0.000 1.425 171 G CA -1.001 43.731 45.100 -0.613 0.000 0.788 171 G HN 0.472 nan 8.290 nan 0.000 0.490 172 I N 1.322 121.226 120.570 -1.111 0.000 2.371 172 I HA 0.282 4.453 4.170 0.000 0.000 0.282 172 I C -0.326 175.412 176.117 -0.631 0.000 1.031 172 I CA -0.447 60.465 61.300 -0.645 0.000 1.180 172 I CB 0.770 38.450 38.000 -0.534 0.000 1.336 172 I HN 0.379 nan 8.210 nan 0.000 0.467 173 F N 2.708 122.653 119.950 -0.007 0.000 2.641 173 F HA 0.204 4.731 4.527 0.000 0.000 0.302 173 F C 1.180 177.008 175.800 0.048 0.000 1.098 173 F CA -0.195 57.816 58.000 0.018 0.000 1.318 173 F CB 0.276 39.300 39.000 0.041 0.000 1.035 173 F HN 0.294 nan 8.300 nan 0.000 0.551 174 S N 0.042 115.843 115.700 0.169 0.000 2.596 174 S HA 0.523 4.993 4.470 0.000 0.000 0.318 174 S C 1.159 175.811 174.600 0.086 0.000 1.097 174 S CA -0.301 57.984 58.200 0.142 0.000 1.080 174 S CB 1.080 64.379 63.200 0.166 0.000 0.991 174 S HN 0.334 nan 8.310 nan 0.000 0.471 175 G N 3.108 111.947 108.800 0.065 0.000 2.422 175 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 175 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 175 G C 1.147 176.099 174.900 0.087 0.000 1.140 175 G CA 1.379 46.502 45.100 0.040 0.000 0.775 175 G HN 0.687 nan 8.290 nan 0.000 0.545 176 T N 1.178 115.795 114.554 0.104 0.000 2.812 176 T HA 0.051 4.402 4.350 0.000 0.000 0.264 176 T C 2.378 177.203 174.700 0.208 0.000 1.042 176 T CA 0.573 62.767 62.100 0.157 0.000 1.140 176 T CB -0.118 68.819 68.868 0.115 0.000 0.870 176 T HN 0.140 nan 8.240 nan 0.000 0.445 177 L N 0.805 122.124 121.223 0.160 0.000 2.217 177 L HA 0.006 4.346 4.340 0.000 0.000 0.211 177 L C 2.821 179.880 176.870 0.316 0.000 1.107 177 L CA 0.729 55.694 54.840 0.208 0.000 0.783 177 L CB -0.482 41.593 42.059 0.026 0.000 0.919 177 L HN 0.281 nan 8.230 nan 0.000 0.442 178 S N -0.533 115.288 115.700 0.201 0.000 2.368 178 S HA -0.238 4.233 4.470 0.000 0.000 0.224 178 S C 2.081 176.804 174.600 0.205 0.000 1.029 178 S CA 1.001 59.296 58.200 0.158 0.000 0.988 178 S CB -0.295 62.934 63.200 0.049 0.000 0.838 178 S HN 0.474 nan 8.310 nan 0.000 0.462 179 Y N 2.053 122.417 120.300 0.106 0.000 2.097 179 Y HA -0.092 4.459 4.550 0.001 0.000 0.282 179 Y C 1.934 177.916 175.900 0.137 0.000 1.152 179 Y CA 1.853 60.013 58.100 0.100 0.000 1.136 179 Y CB -0.682 37.834 38.460 0.092 0.000 0.975 179 Y HN 0.290 nan 8.280 nan 0.000 0.498 180 I N -0.786 119.799 120.570 0.025 0.000 2.118 180 I HA -0.374 3.796 4.170 0.000 0.000 0.241 180 I C 2.073 178.130 176.117 -0.100 0.000 1.070 180 I CA 1.832 63.044 61.300 -0.146 0.000 1.327 180 I CB -0.561 37.377 38.000 -0.104 0.000 1.034 180 I HN 0.167 nan 8.210 nan 0.000 0.405 181 F N 0.895 120.893 119.950 0.081 0.000 2.259 181 F HA -0.130 4.397 4.527 0.000 0.000 0.298 181 F C 2.314 178.193 175.800 0.130 0.000 1.088 181 F CA 1.034 59.169 58.000 0.224 0.000 1.358 181 F CB -0.691 38.469 39.000 0.266 0.000 1.040 181 F HN 0.104 nan 8.300 nan 0.000 0.505 182 N N 0.087 118.895 118.700 0.180 0.000 2.289 182 N HA -0.133 4.607 4.740 0.000 0.000 0.184 182 N C 1.712 177.213 175.510 -0.015 0.000 1.016 182 N CA 0.969 54.064 53.050 0.075 0.000 0.872 182 N CB -0.200 38.306 38.487 0.033 0.000 0.973 182 N HN 0.315 nan 8.380 nan 0.000 0.433 183 E N -0.237 119.893 120.200 -0.116 0.000 2.075 183 E HA 0.005 4.355 4.350 0.000 0.000 0.190 183 E C 1.602 178.182 176.600 -0.034 0.000 0.969 183 E CA 0.145 56.456 56.400 -0.148 0.000 0.815 183 E CB -0.437 29.055 29.700 -0.348 0.000 0.776 183 E HN 0.288 nan 8.360 nan 0.000 0.457 184 F N 1.409 121.260 119.950 -0.165 0.000 2.234 184 F HA 0.012 4.539 4.527 0.000 0.000 0.299 184 F C 0.824 176.612 175.800 -0.020 0.000 1.087 184 F CA 0.834 58.764 58.000 -0.117 0.000 1.340 184 F CB 0.425 39.304 39.000 -0.200 0.000 1.031 184 F HN -0.240 nan 8.300 nan 0.000 0.500 185 S N 0.156 115.822 115.700 -0.056 0.000 2.774 185 S HA 0.466 4.936 4.470 0.000 0.000 0.297 185 S C -0.305 174.305 174.600 0.017 0.000 1.143 185 S CA -0.247 57.897 58.200 -0.093 0.000 1.090 185 S CB 0.257 63.520 63.200 0.104 0.000 1.019 185 S HN 0.433 nan 8.310 nan 0.000 0.482 186 T N 1.382 115.907 114.554 -0.048 0.000 2.841 186 T HA 0.552 4.902 4.350 0.000 0.000 0.276 186 T C 1.246 175.873 174.700 -0.122 0.000 1.003 186 T CA -0.451 61.619 62.100 -0.050 0.000 0.995 186 T CB 1.010 69.835 68.868 -0.072 0.000 1.260 186 T HN 0.286 nan 8.240 nan 0.000 0.581 187 S N -0.031 115.524 115.700 -0.242 0.000 2.345 187 S HA 0.005 4.476 4.470 0.000 0.000 0.219 187 S C 0.967 175.333 174.600 -0.391 0.000 1.031 187 S CA 0.670 58.511 58.200 -0.599 0.000 0.984 187 S CB -0.513 62.339 63.200 -0.579 0.000 0.874 187 S HN 0.700 nan 8.310 nan 0.000 0.451 188 Q N 1.042 120.708 119.800 -0.223 0.000 2.315 188 Q HA 0.344 4.685 4.340 0.000 0.000 0.289 188 Q C -0.234 175.700 176.000 -0.110 0.000 1.044 188 Q CA -0.356 55.364 55.803 -0.139 0.000 0.920 188 Q CB 0.349 29.031 28.738 -0.094 0.000 1.214 188 Q HN 0.441 nan 8.270 nan 0.000 0.392 189 A N 4.207 126.982 122.820 -0.076 0.000 2.450 189 A HA 0.264 4.584 4.320 0.000 0.000 0.255 189 A C -0.085 177.464 177.584 -0.059 0.000 1.096 189 A CA -0.391 51.612 52.037 -0.056 0.000 0.778 189 A CB 0.111 19.094 19.000 -0.029 0.000 1.031 189 A HN 0.874 nan 8.150 nan 0.000 0.494 190 N N 1.761 120.417 118.700 -0.073 0.000 2.331 190 N HA 0.183 4.923 4.740 0.000 0.000 0.280 190 N C -1.586 173.881 175.510 -0.072 0.000 1.155 190 N CA -0.593 52.417 53.050 -0.066 0.000 0.822 190 N CB 1.797 40.240 38.487 -0.073 0.000 1.619 190 N HN 0.545 nan 8.380 nan 0.000 0.476 191 D N 0.663 121.037 120.400 -0.042 0.000 2.894 191 D HA 0.103 4.743 4.640 0.000 0.000 0.248 191 D C -0.113 176.186 176.300 -0.003 0.000 1.291 191 D CA -0.250 53.734 54.000 -0.025 0.000 0.840 191 D CB 0.025 40.821 40.800 -0.006 0.000 1.044 191 D HN 0.175 nan 8.370 nan 0.000 0.484 192 V N 0.746 120.649 119.914 -0.018 0.000 2.637 192 V HA 0.054 4.174 4.120 0.000 0.000 0.296 192 V C 0.886 177.072 176.094 0.152 0.000 1.046 192 V CA -0.216 62.107 62.300 0.038 0.000 1.066 192 V CB 0.897 32.732 31.823 0.020 0.000 0.968 192 V HN 0.091 nan 8.190 nan 0.000 0.483 193 K N 2.587 123.092 120.400 0.176 0.000 2.118 193 K HA 0.280 4.600 4.320 0.000 0.000 0.267 193 K C 0.583 177.345 176.600 0.270 0.000 0.991 193 K CA -0.481 55.960 56.287 0.258 0.000 0.916 193 K CB 0.980 33.561 32.500 0.134 0.000 1.041 193 K HN 0.566 nan 8.250 nan 0.000 0.455 194 F N 2.107 122.083 119.950 0.043 0.000 2.134 194 F HA -0.268 4.259 4.527 0.001 0.000 0.299 194 F C 2.343 178.019 175.800 -0.207 0.000 1.097 194 F CA 2.207 59.966 58.000 -0.402 0.000 1.264 194 F CB -0.142 38.431 39.000 -0.711 0.000 1.001 194 F HN 0.664 nan 8.300 nan 0.000 0.479 195 S N -0.532 115.168 115.700 0.001 0.000 2.382 195 S HA -0.211 4.259 4.470 0.000 0.000 0.228 195 S C 1.775 176.308 174.600 -0.112 0.000 1.027 195 S CA 1.427 59.588 58.200 -0.066 0.000 0.991 195 S CB -0.769 62.428 63.200 -0.005 0.000 0.823 195 S HN 0.434 nan 8.310 nan 0.000 0.469 196 D N 1.661 122.022 120.400 -0.066 0.000 2.097 196 D HA -0.031 4.609 4.640 0.000 0.000 0.197 196 D C 2.256 178.503 176.300 -0.089 0.000 0.984 196 D CA 1.231 55.199 54.000 -0.053 0.000 0.826 196 D CB -0.589 40.205 40.800 -0.010 0.000 0.973 196 D HN 0.346 nan 8.370 nan 0.000 0.460 197 V N 1.252 121.083 119.914 -0.139 0.000 2.287 197 V HA -0.231 3.890 4.120 0.000 0.000 0.248 197 V C 2.760 178.742 176.094 -0.187 0.000 1.053 197 V CA 1.142 63.339 62.300 -0.171 0.000 1.027 197 V CB -0.635 31.028 31.823 -0.267 0.000 0.646 197 V HN 0.029 nan 8.190 nan 0.000 0.447 198 V N 1.483 121.192 119.914 -0.342 0.000 2.219 198 V HA -0.347 3.773 4.120 0.000 0.000 0.248 198 V C 2.559 178.595 176.094 -0.098 0.000 1.053 198 V CA 2.752 64.901 62.300 -0.252 0.000 1.009 198 V CB -1.025 30.616 31.823 -0.303 0.000 0.636 198 V HN 0.776 nan 8.190 nan 0.000 0.445 199 K N -0.015 120.330 120.400 -0.091 0.000 2.209 199 K HA -0.111 4.209 4.320 0.000 0.000 0.204 199 K C 1.957 178.529 176.600 -0.047 0.000 1.048 199 K CA 1.610 57.864 56.287 -0.054 0.000 0.940 199 K CB -0.616 31.852 32.500 -0.053 0.000 0.729 199 K HN 0.355 nan 8.250 nan 0.000 0.451 200 V N 1.978 121.868 119.914 -0.039 0.000 2.358 200 V HA -0.208 3.912 4.120 0.000 0.000 0.246 200 V C 2.714 178.786 176.094 -0.037 0.000 1.047 200 V CA 1.912 64.197 62.300 -0.024 0.000 1.035 200 V CB -0.540 31.293 31.823 0.016 0.000 0.658 200 V HN 0.532 nan 8.190 nan 0.000 0.452 201 A N -0.299 122.550 122.820 0.049 0.000 1.908 201 A HA -0.282 4.038 4.320 0.000 0.000 0.218 201 A C 2.346 179.858 177.584 -0.120 0.000 1.181 201 A CA 2.256 54.315 52.037 0.037 0.000 0.627 201 A CB -0.517 18.634 19.000 0.252 0.000 0.818 201 A HN 0.505 nan 8.150 nan 0.000 0.445 202 K N -0.436 119.930 120.400 -0.056 0.000 2.032 202 K HA -0.236 4.084 4.320 0.000 0.000 0.209 202 K C 2.149 178.689 176.600 -0.099 0.000 1.048 202 K CA 1.916 58.171 56.287 -0.053 0.000 0.927 202 K CB -0.142 32.348 32.500 -0.016 0.000 0.712 202 K HN 0.267 nan 8.250 nan 0.000 0.441 203 K N 1.127 121.460 120.400 -0.112 0.000 2.057 203 K HA -0.061 4.259 4.320 0.000 0.000 0.207 203 K C 1.881 178.364 176.600 -0.194 0.000 1.049 203 K CA 1.261 57.477 56.287 -0.119 0.000 0.931 203 K CB -0.199 32.245 32.500 -0.093 0.000 0.714 203 K HN 0.197 nan 8.250 nan 0.000 0.440 204 L N -0.918 120.101 121.223 -0.341 0.000 2.465 204 L HA 0.091 4.432 4.340 0.000 0.000 0.224 204 L C 1.066 177.591 176.870 -0.574 0.000 1.145 204 L CA 0.637 55.135 54.840 -0.569 0.000 0.834 204 L CB -0.369 41.069 42.059 -1.035 0.000 0.944 204 L HN 0.569 nan 8.230 nan 0.000 0.451 205 G N -0.938 107.643 108.800 -0.365 0.000 2.142 205 G HA2 -0.305 3.655 3.960 0.000 0.000 0.225 205 G HA3 -0.305 3.655 3.960 0.000 0.000 0.225 205 G C 0.269 175.208 174.900 0.065 0.000 1.015 205 G CA -0.162 44.862 45.100 -0.126 0.000 0.716 205 G HN 0.509 nan 8.290 nan 0.000 0.508 206 Y N 0.395 120.614 120.300 -0.135 0.000 2.493 206 Y HA 0.293 4.843 4.550 0.000 0.000 0.275 206 Y C 1.287 177.146 175.900 -0.069 0.000 1.183 206 Y CA 0.143 58.146 58.100 -0.163 0.000 1.258 206 Y CB 0.749 38.976 38.460 -0.389 0.000 1.108 206 Y HN 0.272 nan 8.280 nan 0.000 0.521 207 T N -0.007 114.603 114.554 0.094 0.000 2.916 207 T HA 0.201 4.551 4.350 0.000 0.000 0.292 207 T C -0.286 174.444 174.700 0.051 0.000 1.055 207 T CA -0.913 61.228 62.100 0.068 0.000 1.009 207 T CB 2.066 70.964 68.868 0.049 0.000 1.118 207 T HN -0.069 nan 8.240 nan 0.000 0.497 208 E N 1.861 122.088 120.200 0.045 0.000 2.390 208 E HA 0.143 4.494 4.350 0.000 0.000 0.261 208 E C -1.569 175.048 176.600 0.029 0.000 1.076 208 E CA -2.113 54.309 56.400 0.035 0.000 0.905 208 E CB 0.469 30.186 29.700 0.029 0.000 0.984 208 E HN 0.256 nan 8.360 nan 0.000 0.427 209 P HA -0.206 nan 4.420 nan 0.000 0.222 209 P C 0.077 177.393 177.300 0.026 0.000 1.154 209 P CA 1.662 64.775 63.100 0.022 0.000 0.874 209 P CB 0.249 31.961 31.700 0.020 0.000 0.787 210 D N -2.829 117.584 120.400 0.022 0.000 2.440 210 D HA 0.168 4.809 4.640 0.000 0.000 0.239 210 D C -2.019 174.293 176.300 0.019 0.000 1.084 210 D CA -2.692 51.322 54.000 0.024 0.000 0.843 210 D CB 0.938 41.736 40.800 -0.003 0.000 1.097 210 D HN -0.128 nan 8.370 nan 0.000 0.531 211 P HA -0.115 nan 4.420 nan 0.000 0.219 211 P C 1.077 178.386 177.300 0.014 0.000 1.144 211 P CA 0.946 64.090 63.100 0.073 0.000 0.806 211 P CB 0.243 32.035 31.700 0.154 0.000 0.771 212 R N -0.632 119.800 120.500 -0.113 0.000 2.193 212 R HA -0.102 4.238 4.340 0.000 0.000 0.229 212 R C 1.199 177.413 176.300 -0.143 0.000 1.110 212 R CA 1.066 56.995 56.100 -0.285 0.000 0.988 212 R CB -0.580 29.401 30.300 -0.530 0.000 0.871 212 R HN 0.274 nan 8.270 nan 0.000 0.458 213 D N 0.151 120.506 120.400 -0.075 0.000 2.363 213 D HA -0.070 4.570 4.640 0.000 0.000 0.220 213 D C 0.761 177.055 176.300 -0.009 0.000 0.994 213 D CA 0.887 54.865 54.000 -0.036 0.000 0.890 213 D CB 0.147 40.939 40.800 -0.014 0.000 0.906 213 D HN 0.239 nan 8.370 nan 0.000 0.530 214 D N -0.319 120.077 120.400 -0.006 0.000 2.525 214 D HA 0.089 4.729 4.640 0.000 0.000 0.248 214 D C 2.273 178.558 176.300 -0.025 0.000 1.000 214 D CA -0.010 53.995 54.000 0.008 0.000 0.923 214 D CB 0.402 41.221 40.800 0.030 0.000 1.101 214 D HN 0.174 nan 8.370 nan 0.000 0.493 215 L N 1.892 123.104 121.223 -0.018 0.000 2.275 215 L HA -0.116 4.224 4.340 0.000 0.000 0.215 215 L C 1.759 178.611 176.870 -0.030 0.000 1.119 215 L CA 0.735 55.563 54.840 -0.020 0.000 0.790 215 L CB -0.512 41.600 42.059 0.088 0.000 0.919 215 L HN 0.041 nan 8.230 nan 0.000 0.443 216 N N 0.357 119.040 118.700 -0.028 0.000 2.512 216 N HA -0.075 4.665 4.740 0.000 0.000 0.183 216 N C 1.452 177.002 175.510 0.067 0.000 1.073 216 N CA 1.039 54.089 53.050 -0.000 0.000 0.911 216 N CB -0.236 38.231 38.487 -0.033 0.000 0.964 216 N HN 0.225 nan 8.380 nan 0.000 0.447 217 G N -0.235 108.618 108.800 0.089 0.000 2.184 217 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 217 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 217 G C 0.684 175.686 174.900 0.170 0.000 0.975 217 G CA 0.513 45.749 45.100 0.227 0.000 0.642 217 G HN 0.421 nan 8.290 nan 0.000 0.536 218 L N 1.213 122.489 121.223 0.089 0.000 2.042 218 L HA 0.070 4.410 4.340 0.000 0.000 0.210 218 L C 2.287 179.210 176.870 0.089 0.000 1.076 218 L CA 3.124 58.002 54.840 0.062 0.000 0.749 218 L CB -0.497 41.578 42.059 0.027 0.000 0.893 218 L HN 0.332 nan 8.230 nan 0.000 0.432 219 D N -1.104 119.356 120.400 0.099 0.000 2.092 219 D HA -0.180 4.460 4.640 0.000 0.000 0.193 219 D C 2.069 178.455 176.300 0.142 0.000 0.994 219 D CA 1.752 55.818 54.000 0.111 0.000 0.828 219 D CB -0.084 40.779 40.800 0.105 0.000 0.963 219 D HN 0.208 nan 8.370 nan 0.000 0.450 220 V N 0.648 120.681 119.914 0.198 0.000 2.515 220 V HA -0.133 3.987 4.120 0.000 0.000 0.250 220 V C 2.533 178.733 176.094 0.176 0.000 1.058 220 V CA 1.586 64.030 62.300 0.239 0.000 1.064 220 V CB -0.818 31.246 31.823 0.400 0.000 0.675 220 V HN 0.335 nan 8.190 nan 0.000 0.461 221 A N 0.307 123.246 122.820 0.199 0.000 1.930 221 A HA -0.164 4.156 4.320 0.000 0.000 0.217 221 A C 2.383 180.099 177.584 0.221 0.000 1.175 221 A CA 1.378 53.568 52.037 0.255 0.000 0.627 221 A CB -0.377 18.695 19.000 0.120 0.000 0.815 221 A HN 0.532 nan 8.150 nan 0.000 0.443 222 R N -0.064 120.516 120.500 0.133 0.000 2.090 222 R HA -0.053 4.287 4.340 0.000 0.000 0.228 222 R C 1.970 178.321 176.300 0.086 0.000 1.110 222 R CA 1.403 57.574 56.100 0.118 0.000 0.973 222 R CB -0.275 30.091 30.300 0.109 0.000 0.869 222 R HN 0.478 nan 8.270 nan 0.000 0.440 223 K N 0.552 120.968 120.400 0.026 0.000 2.155 223 K HA -0.060 4.261 4.320 0.000 0.000 0.203 223 K C 2.110 178.554 176.600 -0.260 0.000 1.052 223 K CA 1.096 57.327 56.287 -0.092 0.000 0.948 223 K CB -0.113 32.304 32.500 -0.138 0.000 0.728 223 K HN 0.047 nan 8.250 nan 0.000 0.448 224 V N 0.889 120.646 119.914 -0.263 0.000 2.719 224 V HA -0.154 3.966 4.120 0.000 0.000 0.252 224 V C 1.671 177.627 176.094 -0.231 0.000 1.065 224 V CA 1.859 63.957 62.300 -0.338 0.000 1.086 224 V CB -0.241 31.410 31.823 -0.287 0.000 0.700 224 V HN 0.250 nan 8.190 nan 0.000 0.467 225 T N 1.003 115.518 114.554 -0.066 0.000 2.746 225 T HA -0.073 4.278 4.350 0.000 0.000 0.267 225 T C 1.741 176.359 174.700 -0.136 0.000 1.039 225 T CA 2.204 64.280 62.100 -0.039 0.000 1.142 225 T CB -0.268 68.666 68.868 0.111 0.000 0.866 225 T HN 0.511 nan 8.240 nan 0.000 0.444 226 I N 0.652 121.198 120.570 -0.040 0.000 2.202 226 I HA -0.124 4.046 4.170 0.000 0.000 0.242 226 I C 2.428 178.536 176.117 -0.015 0.000 1.091 226 I CA 0.950 62.285 61.300 0.058 0.000 1.368 226 I CB -0.388 37.757 38.000 0.241 0.000 1.058 226 I HN 0.083 nan 8.210 nan 0.000 0.410 227 V N 1.055 120.917 119.914 -0.086 0.000 2.427 227 V HA -0.172 3.948 4.120 0.000 0.000 0.248 227 V C 2.564 178.582 176.094 -0.127 0.000 1.051 227 V CA 2.037 64.282 62.300 -0.092 0.000 1.048 227 V CB -1.341 30.383 31.823 -0.164 0.000 0.666 227 V HN 0.569 nan 8.190 nan 0.000 0.456 228 G N -0.117 108.564 108.800 -0.198 0.000 2.402 228 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 228 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 228 G C 1.765 176.526 174.900 -0.232 0.000 1.162 228 G CA 0.548 45.519 45.100 -0.215 0.000 0.777 228 G HN 0.426 nan 8.290 nan 0.000 0.539 229 R N -0.263 120.021 120.500 -0.361 0.000 2.115 229 R HA 0.142 4.482 4.340 0.000 0.000 0.230 229 R C 2.504 178.661 176.300 -0.240 0.000 1.111 229 R CA 0.663 56.447 56.100 -0.528 0.000 0.976 229 R CB -0.272 29.233 30.300 -1.325 0.000 0.870 229 R HN 0.380 nan 8.270 nan 0.000 0.445 230 I N 0.125 120.650 120.570 -0.074 0.000 2.252 230 I HA -0.217 3.953 4.170 0.000 0.000 0.245 230 I C 1.613 177.727 176.117 -0.005 0.000 1.102 230 I CA 1.169 62.514 61.300 0.076 0.000 1.385 230 I CB -0.105 37.944 38.000 0.082 0.000 1.064 230 I HN 0.045 nan 8.210 nan 0.000 0.414 231 S N 0.380 116.052 115.700 -0.048 0.000 2.595 231 S HA 0.046 4.516 4.470 0.000 0.000 0.235 231 S C 1.491 176.062 174.600 -0.048 0.000 0.974 231 S CA 0.860 59.031 58.200 -0.048 0.000 0.942 231 S CB -0.064 63.102 63.200 -0.057 0.000 0.766 231 S HN 0.739 nan 8.310 nan 0.000 0.536 232 G N 0.541 109.307 108.800 -0.055 0.000 2.132 232 G HA2 -0.223 3.737 3.960 0.000 0.000 0.234 232 G HA3 -0.223 3.737 3.960 0.000 0.000 0.234 232 G C -0.019 174.839 174.900 -0.071 0.000 0.989 232 G CA -0.085 44.987 45.100 -0.046 0.000 0.676 232 G HN 0.404 nan 8.290 nan 0.000 0.522 233 V N 1.001 120.848 119.914 -0.111 0.000 2.350 233 V HA 0.307 4.427 4.120 0.000 0.000 0.276 233 V C 0.841 176.843 176.094 -0.153 0.000 1.028 233 V CA -0.403 61.827 62.300 -0.117 0.000 0.860 233 V CB 1.507 33.250 31.823 -0.132 0.000 0.990 233 V HN 0.388 nan 8.190 nan 0.000 0.453 234 E N 3.617 123.748 120.200 -0.115 0.000 2.614 234 E HA 0.073 4.423 4.350 0.000 0.000 0.321 234 E C -0.169 176.367 176.600 -0.108 0.000 1.354 234 E CA -0.257 56.070 56.400 -0.122 0.000 1.469 234 E CB 0.338 29.998 29.700 -0.066 0.000 1.197 234 E HN 0.534 nan 8.360 nan 0.000 0.497 235 V N 2.417 122.245 119.914 -0.143 0.000 2.557 235 V HA -0.124 3.996 4.120 0.000 0.000 0.301 235 V C 1.605 177.677 176.094 -0.036 0.000 1.026 235 V CA 0.505 62.763 62.300 -0.069 0.000 1.137 235 V CB 0.834 32.605 31.823 -0.086 0.000 0.917 235 V HN 0.525 nan 8.190 nan 0.000 0.484 236 E N 3.505 123.717 120.200 0.019 0.000 2.028 236 E HA -0.063 4.287 4.350 0.000 0.000 0.191 236 E C 0.892 177.505 176.600 0.022 0.000 0.988 236 E CA 1.263 57.671 56.400 0.014 0.000 0.799 236 E CB 0.223 29.935 29.700 0.019 0.000 0.755 236 E HN 0.953 nan 8.360 nan 0.000 0.447 237 S N -3.074 112.658 115.700 0.053 0.000 2.611 237 S HA 0.336 4.807 4.470 0.000 0.000 0.268 237 S C -2.581 172.040 174.600 0.036 0.000 1.156 237 S CA -1.072 57.149 58.200 0.034 0.000 0.817 237 S CB 1.227 64.422 63.200 -0.009 0.000 1.122 237 S HN -0.171 nan 8.310 nan 0.000 0.466 238 P HA 0.021 nan 4.420 nan 0.000 0.229 238 P C 0.877 177.937 177.300 -0.401 0.000 1.150 238 P CA 1.632 64.687 63.100 -0.075 0.000 0.765 238 P CB -0.200 31.490 31.700 -0.016 0.000 0.783 239 T N -6.337 108.021 114.554 -0.327 0.000 3.231 239 T HA 0.155 4.506 4.350 0.000 0.000 0.292 239 T C 0.975 175.497 174.700 -0.297 0.000 1.001 239 T CA 0.061 61.944 62.100 -0.361 0.000 0.920 239 T CB -0.684 68.072 68.868 -0.186 0.000 1.140 239 T HN 0.031 nan 8.240 nan 0.000 0.525 240 S N 0.783 116.330 115.700 -0.256 0.000 2.577 240 S HA 0.479 4.949 4.470 0.000 0.000 0.219 240 S C 0.116 174.741 174.600 0.041 0.000 0.962 240 S CA -0.893 57.270 58.200 -0.061 0.000 0.921 240 S CB -0.849 62.372 63.200 0.035 0.000 0.789 240 S HN 0.660 nan 8.310 nan 0.000 0.497 241 F N -1.194 118.743 119.950 -0.021 0.000 2.692 241 F HA 0.879 5.406 4.527 0.000 0.000 0.320 241 F C -3.435 172.356 175.800 -0.015 0.000 1.123 241 F CA -3.051 54.936 58.000 -0.021 0.000 0.961 241 F CB -0.317 38.665 39.000 -0.030 0.000 1.383 241 F HN -0.301 nan 8.300 nan 0.000 0.483 242 P HA 0.342 nan 4.420 nan 0.000 0.271 242 P C -1.168 176.227 177.300 0.159 0.000 1.226 242 P CA -0.175 63.002 63.100 0.128 0.000 0.765 242 P CB 1.198 32.966 31.700 0.114 0.000 0.835 243 V N 4.297 124.218 119.914 0.012 0.000 2.419 243 V HA 0.220 4.340 4.120 0.000 0.000 0.287 243 V C 0.079 176.209 176.094 0.059 0.000 1.017 243 V CA -0.622 61.700 62.300 0.036 0.000 0.844 243 V CB 1.347 33.120 31.823 -0.083 0.000 1.011 243 V HN 0.489 nan 8.190 nan 0.000 0.429 244 Q N 3.285 123.137 119.800 0.086 0.000 2.307 244 Q HA 0.334 4.674 4.340 0.000 0.000 0.261 244 Q C 0.125 176.269 176.000 0.239 0.000 1.051 244 Q CA 0.104 55.979 55.803 0.121 0.000 0.911 244 Q CB 0.932 29.725 28.738 0.092 0.000 1.227 244 Q HN 0.754 nan 8.270 nan 0.000 0.418 245 S N 3.740 119.534 115.700 0.157 0.000 2.565 245 S HA 0.189 4.660 4.470 0.000 0.000 0.274 245 S C 0.584 175.263 174.600 0.131 0.000 1.309 245 S CA -0.701 57.586 58.200 0.145 0.000 1.043 245 S CB 0.608 63.844 63.200 0.060 0.000 0.939 245 S HN 0.762 nan 8.310 nan 0.000 0.504 246 L N 4.870 126.162 121.223 0.114 0.000 2.591 246 L HA 0.413 4.753 4.340 0.000 0.000 0.228 246 L C 0.427 177.342 176.870 0.074 0.000 1.133 246 L CA 0.498 55.385 54.840 0.079 0.000 0.880 246 L CB -0.570 41.543 42.059 0.091 0.000 1.033 246 L HN 0.666 nan 8.230 nan 0.000 0.450 247 I N 2.117 122.720 120.570 0.055 0.000 2.421 247 I HA 0.076 4.246 4.170 0.000 0.000 0.291 247 I C -1.631 174.491 176.117 0.008 0.000 1.089 247 I CA -1.655 59.680 61.300 0.059 0.000 1.354 247 I CB 0.479 38.441 38.000 -0.062 0.000 1.413 247 I HN -0.073 nan 8.210 nan 0.000 0.513 248 P HA -0.093 nan 4.420 nan 0.000 0.251 248 P C -0.031 177.134 177.300 -0.225 0.000 1.154 248 P CA 0.312 63.242 63.100 -0.283 0.000 0.805 248 P CB 0.057 31.324 31.700 -0.722 0.000 0.759 249 K N 5.396 125.719 120.400 -0.129 0.000 2.716 249 K HA -0.212 4.108 4.320 0.000 0.000 0.122 249 K C -1.200 175.377 176.600 -0.039 0.000 1.284 249 K CA 0.874 57.127 56.287 -0.057 0.000 0.856 249 K CB -2.296 30.191 32.500 -0.020 0.000 0.491 249 K HN 0.315 nan 8.250 nan 0.000 1.061 250 P HA -0.141 nan 4.420 nan 0.000 0.229 250 P C 0.963 178.270 177.300 0.013 0.000 1.147 250 P CA 0.897 64.000 63.100 0.005 0.000 0.766 250 P CB -0.012 31.698 31.700 0.018 0.000 0.775 251 L N -0.103 121.121 121.223 0.001 0.000 2.715 251 L HA 0.039 4.379 4.340 0.000 0.000 0.238 251 L C 1.805 178.699 176.870 0.040 0.000 1.212 251 L CA 0.222 55.080 54.840 0.031 0.000 1.017 251 L CB -0.936 41.141 42.059 0.030 0.000 1.269 251 L HN -0.010 nan 8.230 nan 0.000 0.452 252 E N -2.238 117.970 120.200 0.013 0.000 2.226 252 E HA 0.039 4.389 4.350 0.000 0.000 0.238 252 E C 0.876 177.470 176.600 -0.010 0.000 0.859 252 E CA 0.189 56.586 56.400 -0.006 0.000 1.114 252 E CB -0.628 29.050 29.700 -0.037 0.000 1.184 252 E HN 0.172 nan 8.360 nan 0.000 0.517 253 S N 0.512 116.198 115.700 -0.023 0.000 3.237 253 S HA 0.049 4.519 4.470 0.000 0.000 0.255 253 S C 0.774 175.375 174.600 0.002 0.000 1.127 253 S CA -0.030 58.159 58.200 -0.019 0.000 1.254 253 S CB -0.383 62.805 63.200 -0.021 0.000 1.022 253 S HN 0.249 nan 8.310 nan 0.000 0.477 254 V N -0.861 119.064 119.914 0.019 0.000 3.250 254 V HA 0.162 4.282 4.120 0.000 0.000 0.240 254 V C 1.129 177.249 176.094 0.044 0.000 1.275 254 V CA 0.465 62.784 62.300 0.032 0.000 1.206 254 V CB 0.147 31.995 31.823 0.043 0.000 0.976 254 V HN 0.230 nan 8.190 nan 0.000 0.467 255 K N 0.975 121.413 120.400 0.064 0.000 2.488 255 K HA 0.557 4.877 4.320 0.000 0.000 0.255 255 K C 0.014 176.650 176.600 0.062 0.000 1.036 255 K CA 0.060 56.397 56.287 0.084 0.000 0.990 255 K CB 0.944 33.538 32.500 0.156 0.000 1.304 255 K HN 0.209 nan 8.250 nan 0.000 0.505 256 S N -0.623 115.123 115.700 0.077 0.000 2.571 256 S HA 0.480 4.950 4.470 0.000 0.000 0.238 256 S C -0.094 174.549 174.600 0.073 0.000 1.153 256 S CA 0.504 58.736 58.200 0.054 0.000 1.141 256 S CB -0.271 62.952 63.200 0.038 0.000 1.133 256 S HN 0.794 nan 8.310 nan 0.000 0.464 257 A N 4.313 127.179 122.820 0.076 0.000 5.175 257 A HA -0.293 4.027 4.320 0.000 0.000 0.332 257 A C 1.337 179.007 177.584 0.143 0.000 1.800 257 A CA 1.864 53.958 52.037 0.094 0.000 0.707 257 A CB -2.113 16.919 19.000 0.054 0.000 1.405 257 A HN 0.721 nan 8.150 nan 0.000 0.388 258 D N -0.230 120.224 120.400 0.091 0.000 2.280 258 D HA -0.121 4.519 4.640 0.000 0.000 0.206 258 D C 1.598 177.942 176.300 0.073 0.000 0.988 258 D CA 1.778 55.822 54.000 0.074 0.000 0.886 258 D CB -0.253 40.573 40.800 0.044 0.000 0.914 258 D HN 0.631 nan 8.370 nan 0.000 0.473 259 E N 0.087 120.342 120.200 0.091 0.000 2.046 259 E HA -0.127 4.223 4.350 0.000 0.000 0.190 259 E C 1.818 178.477 176.600 0.099 0.000 0.982 259 E CA 0.378 56.826 56.400 0.081 0.000 0.800 259 E CB -0.505 29.245 29.700 0.083 0.000 0.756 259 E HN 0.233 nan 8.360 nan 0.000 0.449 260 F N 0.907 120.868 119.950 0.018 0.000 2.065 260 F HA -0.233 4.294 4.527 0.000 0.000 0.298 260 F C 1.849 177.665 175.800 0.027 0.000 1.112 260 F CA 1.681 59.692 58.000 0.019 0.000 1.212 260 F CB -0.605 38.400 39.000 0.008 0.000 0.975 260 F HN 0.082 nan 8.300 nan 0.000 0.476 261 L N 0.499 121.620 121.223 -0.170 0.000 1.956 261 L HA -0.293 4.047 4.340 0.000 0.000 0.216 261 L C 2.782 179.518 176.870 -0.222 0.000 1.073 261 L CA 2.331 57.020 54.840 -0.252 0.000 0.762 261 L CB -1.021 41.017 42.059 -0.035 0.000 0.889 261 L HN 0.364 nan 8.230 nan 0.000 0.433 262 E N -0.110 120.028 120.200 -0.104 0.000 2.204 262 E HA -0.300 4.050 4.350 0.000 0.000 0.195 262 E C 1.935 178.492 176.600 -0.072 0.000 0.990 262 E CA 1.342 57.700 56.400 -0.069 0.000 0.821 262 E CB -0.193 29.490 29.700 -0.029 0.000 0.750 262 E HN 0.240 nan 8.360 nan 0.000 0.477 263 K N 0.841 121.186 120.400 -0.092 0.000 2.305 263 K HA -0.008 4.312 4.320 0.000 0.000 0.199 263 K C 1.872 178.452 176.600 -0.033 0.000 1.047 263 K CA 0.261 56.527 56.287 -0.034 0.000 0.976 263 K CB -0.143 32.365 32.500 0.013 0.000 0.765 263 K HN 0.198 nan 8.250 nan 0.000 0.474 264 L N 0.885 121.965 121.223 -0.238 0.000 2.017 264 L HA -0.141 4.199 4.340 0.000 0.000 0.208 264 L C 1.837 178.728 176.870 0.034 0.000 1.073 264 L CA 2.372 57.081 54.840 -0.218 0.000 0.745 264 L CB -1.126 40.629 42.059 -0.506 0.000 0.894 264 L HN 0.360 nan 8.230 nan 0.000 0.432 265 S N -1.409 114.282 115.700 -0.015 0.000 2.441 265 S HA -0.229 4.242 4.470 0.000 0.000 0.242 265 S C 1.500 176.117 174.600 0.030 0.000 1.018 265 S CA 1.331 59.542 58.200 0.018 0.000 0.988 265 S CB -0.993 62.200 63.200 -0.012 0.000 0.778 265 S HN 0.552 nan 8.310 nan 0.000 0.498 266 D N 0.228 120.646 120.400 0.030 0.000 2.392 266 D HA 0.035 4.675 4.640 0.000 0.000 0.228 266 D C 0.155 176.225 176.300 -0.383 0.000 1.003 266 D CA 0.729 54.636 54.000 -0.156 0.000 0.917 266 D CB -0.180 40.488 40.800 -0.220 0.000 0.890 266 D HN 0.680 nan 8.370 nan 0.000 0.532 267 Y N -0.487 119.806 120.300 -0.012 0.000 2.626 267 Y HA 0.131 4.681 4.550 0.000 0.000 0.248 267 Y C 1.172 177.072 175.900 0.000 0.000 1.147 267 Y CA -0.619 57.478 58.100 -0.005 0.000 1.219 267 Y CB 0.511 38.965 38.460 -0.010 0.000 1.279 267 Y HN -0.191 nan 8.280 nan 0.000 0.541 268 D N 1.012 121.489 120.400 0.128 0.000 2.354 268 D HA -0.155 4.485 4.640 0.000 0.000 0.216 268 D C 1.525 177.891 176.300 0.110 0.000 0.970 268 D CA 0.952 55.026 54.000 0.124 0.000 0.905 268 D CB 0.163 41.043 40.800 0.133 0.000 0.903 268 D HN 0.416 nan 8.370 nan 0.000 0.508 269 K N 0.706 121.150 120.400 0.072 0.000 1.977 269 K HA -0.173 4.147 4.320 0.000 0.000 0.218 269 K C 1.747 178.393 176.600 0.076 0.000 1.051 269 K CA 1.251 57.572 56.287 0.057 0.000 0.953 269 K CB -0.184 32.329 32.500 0.021 0.000 0.727 269 K HN 0.099 nan 8.250 nan 0.000 0.445 270 D N 0.961 121.407 120.400 0.076 0.000 2.127 270 D HA -0.190 4.450 4.640 0.000 0.000 0.190 270 D C 2.056 178.408 176.300 0.086 0.000 1.000 270 D CA 1.407 55.452 54.000 0.073 0.000 0.839 270 D CB -0.166 40.677 40.800 0.071 0.000 0.955 270 D HN 0.136 nan 8.370 nan 0.000 0.446 271 L N 0.587 121.855 121.223 0.075 0.000 2.083 271 L HA -0.152 4.188 4.340 0.000 0.000 0.209 271 L C 2.652 179.716 176.870 0.323 0.000 1.083 271 L CA 0.960 55.886 54.840 0.145 0.000 0.752 271 L CB -0.566 41.437 42.059 -0.092 0.000 0.899 271 L HN 0.020 nan 8.230 nan 0.000 0.433 272 T N -0.935 113.776 114.554 0.262 0.000 2.746 272 T HA -0.233 4.117 4.350 0.000 0.000 0.267 272 T C 1.901 176.669 174.700 0.113 0.000 1.039 272 T CA 1.352 63.572 62.100 0.201 0.000 1.142 272 T CB -0.124 68.831 68.868 0.145 0.000 0.866 272 T HN 0.387 nan 8.240 nan 0.000 0.444 273 Q N -0.084 119.776 119.800 0.099 0.000 2.245 273 Q HA 0.106 4.446 4.340 0.000 0.000 0.201 273 Q C 2.224 178.269 176.000 0.075 0.000 0.955 273 Q CA 0.553 56.398 55.803 0.070 0.000 0.870 273 Q CB -0.164 28.608 28.738 0.057 0.000 0.945 273 Q HN 0.311 nan 8.270 nan 0.000 0.461 274 L N 1.234 122.519 121.223 0.102 0.000 2.072 274 L HA -0.133 4.207 4.340 0.000 0.000 0.205 274 L C 2.121 179.060 176.870 0.115 0.000 1.079 274 L CA 1.841 56.746 54.840 0.107 0.000 0.752 274 L CB -0.356 41.782 42.059 0.132 0.000 0.906 274 L HN -0.011 nan 8.230 nan 0.000 0.436 275 K N -0.200 120.278 120.400 0.131 0.000 2.097 275 K HA -0.252 4.069 4.320 0.000 0.000 0.206 275 K C 2.284 178.905 176.600 0.035 0.000 1.049 275 K CA 1.607 57.936 56.287 0.070 0.000 0.933 275 K CB -0.151 32.300 32.500 -0.082 0.000 0.717 275 K HN 0.388 nan 8.250 nan 0.000 0.442 276 K N 1.047 121.468 120.400 0.034 0.000 2.057 276 K HA -0.188 4.132 4.320 0.000 0.000 0.206 276 K C 2.009 178.631 176.600 0.036 0.000 1.050 276 K CA 1.610 57.913 56.287 0.027 0.000 0.935 276 K CB -0.052 32.465 32.500 0.027 0.000 0.715 276 K HN 0.209 nan 8.250 nan 0.000 0.439 277 E N -0.218 120.007 120.200 0.041 0.000 2.204 277 E HA -0.166 4.184 4.350 0.000 0.000 0.195 277 E C 1.615 178.233 176.600 0.030 0.000 0.990 277 E CA 0.905 57.324 56.400 0.032 0.000 0.821 277 E CB -0.001 29.718 29.700 0.032 0.000 0.750 277 E HN 0.455 nan 8.360 nan 0.000 0.477 278 A N 0.826 123.675 122.820 0.047 0.000 1.970 278 A HA 0.092 4.412 4.320 0.000 0.000 0.216 278 A C 2.242 179.862 177.584 0.060 0.000 1.170 278 A CA 1.134 53.199 52.037 0.047 0.000 0.645 278 A CB -0.273 18.779 19.000 0.086 0.000 0.816 278 A HN 0.314 nan 8.150 nan 0.000 0.447 279 A N -1.267 121.603 122.820 0.084 0.000 2.209 279 A HA 0.077 4.397 4.320 0.000 0.000 0.212 279 A C 2.037 179.676 177.584 0.091 0.000 1.158 279 A CA 1.785 53.898 52.037 0.127 0.000 0.742 279 A CB -0.685 18.366 19.000 0.084 0.000 0.790 279 A HN 0.377 nan 8.150 nan 0.000 0.472 280 T N -0.186 114.396 114.554 0.046 0.000 2.939 280 T HA -0.016 4.334 4.350 0.000 0.000 0.254 280 T C 1.340 176.042 174.700 0.004 0.000 1.041 280 T CA 1.156 63.272 62.100 0.027 0.000 1.142 280 T CB -0.082 68.796 68.868 0.016 0.000 0.874 280 T HN 0.657 nan 8.240 nan 0.000 0.452 281 E N 1.385 121.573 120.200 -0.021 0.000 2.445 281 E HA 0.104 4.454 4.350 0.000 0.000 0.189 281 E C -0.218 176.299 176.600 -0.138 0.000 1.069 281 E CA -0.234 56.128 56.400 -0.063 0.000 0.871 281 E CB -0.082 29.578 29.700 -0.067 0.000 0.991 281 E HN 0.350 nan 8.360 nan 0.000 0.481 282 N N 1.348 119.970 118.700 -0.129 0.000 2.735 282 N HA -0.189 4.551 4.740 0.000 0.000 0.248 282 N C -1.072 173.800 175.510 -1.064 0.000 1.083 282 N CA 1.097 53.924 53.050 -0.373 0.000 0.703 282 N CB -0.997 37.330 38.487 -0.268 0.000 1.005 282 N HN 0.203 nan 8.380 nan 0.000 0.550 283 K N -0.896 119.212 120.400 -0.486 0.000 2.346 283 K HA 0.807 5.127 4.320 0.000 0.000 0.238 283 K C -0.708 175.979 176.600 0.145 0.000 1.039 283 K CA -0.899 55.202 56.287 -0.310 0.000 0.861 283 K CB 2.719 35.130 32.500 -0.148 0.000 1.278 283 K HN -0.070 nan 8.250 nan 0.000 0.460 284 V N 1.710 121.776 119.914 0.254 0.000 3.001 284 V HA 0.479 4.600 4.120 0.000 0.000 0.314 284 V C -1.423 174.859 176.094 0.313 0.000 1.099 284 V CA -1.016 61.479 62.300 0.324 0.000 0.989 284 V CB 1.806 33.853 31.823 0.373 0.000 1.040 284 V HN 0.509 nan 8.190 nan 0.000 0.434 285 L N 5.729 127.164 121.223 0.354 0.000 2.312 285 L HA 0.705 5.045 4.340 0.000 0.000 0.281 285 L C -0.080 177.110 176.870 0.532 0.000 1.070 285 L CA -0.594 54.519 54.840 0.455 0.000 0.805 285 L CB 1.065 43.468 42.059 0.573 0.000 1.174 285 L HN 0.515 nan 8.230 nan 0.000 0.434 286 R N 2.213 122.906 120.500 0.322 0.000 2.740 286 R HA 0.413 4.753 4.340 0.000 0.000 0.273 286 R C -1.505 174.659 176.300 -0.227 0.000 0.998 286 R CA -0.765 55.355 56.100 0.033 0.000 0.900 286 R CB 2.476 32.800 30.300 0.040 0.000 1.223 286 R HN 0.336 nan 8.270 nan 0.000 0.466 287 F N 3.467 123.014 119.950 -0.672 0.000 2.371 287 F HA 0.388 4.915 4.527 0.000 0.000 0.363 287 F C -0.009 175.693 175.800 -0.165 0.000 1.122 287 F CA -0.851 56.861 58.000 -0.480 0.000 1.129 287 F CB 0.362 39.000 39.000 -0.604 0.000 1.173 287 F HN 0.453 nan 8.300 nan 0.000 0.489 288 I N 2.684 123.075 120.570 -0.297 0.000 3.067 288 I HA 0.954 5.125 4.170 0.000 0.000 0.312 288 I C -0.284 175.833 176.117 0.000 0.000 1.073 288 I CA -0.942 60.322 61.300 -0.060 0.000 1.016 288 I CB 1.805 39.884 38.000 0.132 0.000 1.227 288 I HN 0.531 nan 8.210 nan 0.000 0.456 289 G N 1.607 110.583 108.800 0.293 0.000 2.461 289 G HA2 0.642 4.602 3.960 0.000 0.000 0.323 289 G HA3 0.642 4.602 3.960 0.000 0.000 0.323 289 G C -1.464 173.601 174.900 0.274 0.000 1.229 289 G CA -0.768 44.521 45.100 0.314 0.000 0.941 289 G HN 0.832 nan 8.290 nan 0.000 0.477 290 K N 1.259 121.705 120.400 0.075 0.000 2.422 290 K HA 0.691 5.011 4.320 0.000 0.000 0.251 290 K C -1.429 175.136 176.600 -0.059 0.000 0.933 290 K CA -0.618 55.700 56.287 0.051 0.000 0.798 290 K CB 2.698 35.221 32.500 0.038 0.000 1.238 290 K HN 0.312 nan 8.250 nan 0.000 0.428 291 V N 2.530 122.426 119.914 -0.029 0.000 2.709 291 V HA 0.359 4.479 4.120 0.000 0.000 0.308 291 V C -1.281 174.787 176.094 -0.044 0.000 1.062 291 V CA -0.804 61.447 62.300 -0.081 0.000 0.901 291 V CB 1.909 33.681 31.823 -0.085 0.000 1.003 291 V HN 0.830 nan 8.190 nan 0.000 0.425 292 D N 2.699 123.062 120.400 -0.062 0.000 2.421 292 D HA 0.257 4.897 4.640 0.000 0.000 0.254 292 D C 0.702 176.974 176.300 -0.046 0.000 1.238 292 D CA -0.203 53.774 54.000 -0.040 0.000 0.919 292 D CB 2.336 43.114 40.800 -0.036 0.000 1.152 292 D HN 0.416 nan 8.370 nan 0.000 0.552 293 V N 2.600 122.491 119.914 -0.037 0.000 2.548 293 V HA -0.028 4.092 4.120 0.000 0.000 0.249 293 V C 2.164 178.240 176.094 -0.030 0.000 1.055 293 V CA 1.663 63.940 62.300 -0.038 0.000 1.065 293 V CB -0.713 31.091 31.823 -0.031 0.000 0.681 293 V HN 0.457 nan 8.190 nan 0.000 0.462 294 A N 1.978 124.785 122.820 -0.022 0.000 1.883 294 A HA -0.198 4.122 4.320 0.000 0.000 0.217 294 A C 2.438 180.010 177.584 -0.020 0.000 1.186 294 A CA 2.969 54.996 52.037 -0.017 0.000 0.624 294 A CB -1.373 17.619 19.000 -0.013 0.000 0.822 294 A HN 0.860 nan 8.150 nan 0.000 0.444 295 T N -3.411 111.128 114.554 -0.024 0.000 3.107 295 T HA 0.211 4.561 4.350 0.000 0.000 0.249 295 T C 0.498 175.180 174.700 -0.030 0.000 1.096 295 T CA 0.554 62.640 62.100 -0.024 0.000 1.012 295 T CB -0.450 68.404 68.868 -0.023 0.000 0.977 295 T HN 0.545 nan 8.240 nan 0.000 0.527 296 K N 0.806 121.182 120.400 -0.039 0.000 3.012 296 K HA -0.158 4.162 4.320 0.000 0.000 0.259 296 K C -0.079 176.485 176.600 -0.059 0.000 0.989 296 K CA 0.631 56.887 56.287 -0.051 0.000 0.728 296 K CB -2.202 30.276 32.500 -0.038 0.000 1.260 296 K HN 0.506 nan 8.250 nan 0.000 0.480 297 S N 0.646 116.306 115.700 -0.066 0.000 2.456 297 S HA 0.533 5.003 4.470 0.000 0.000 0.316 297 S C -0.269 174.252 174.600 -0.131 0.000 1.089 297 S CA -0.755 57.402 58.200 -0.071 0.000 1.101 297 S CB 1.357 64.532 63.200 -0.042 0.000 0.995 297 S HN 0.159 nan 8.310 nan 0.000 0.468 298 V N 4.482 124.268 119.914 -0.215 0.000 2.715 298 V HA 0.907 5.027 4.120 0.000 0.000 0.310 298 V C -0.258 175.596 176.094 -0.400 0.000 1.054 298 V CA -0.242 61.797 62.300 -0.435 0.000 0.928 298 V CB 2.095 33.439 31.823 -0.798 0.000 1.007 298 V HN 1.103 nan 8.190 nan 0.000 0.437 299 S N 2.903 118.413 115.700 -0.316 0.000 2.587 299 S HA 0.825 5.295 4.470 0.000 0.000 0.269 299 S C -1.579 173.055 174.600 0.057 0.000 1.154 299 S CA -0.746 57.461 58.200 0.011 0.000 0.824 299 S CB 1.867 65.087 63.200 0.033 0.000 1.118 299 S HN 0.542 nan 8.310 nan 0.000 0.462 300 V N 0.599 120.599 119.914 0.145 0.000 2.760 300 V HA 0.989 5.109 4.120 0.000 0.000 0.309 300 V C 0.598 176.583 176.094 -0.182 0.000 1.077 300 V CA 0.496 62.798 62.300 0.004 0.000 0.910 300 V CB 1.172 33.084 31.823 0.149 0.000 1.008 300 V HN 1.819 nan 8.190 nan 0.000 0.424 301 G N 3.085 111.553 108.800 -0.553 0.000 2.341 301 G HA2 0.293 4.253 3.960 0.000 0.000 0.293 301 G HA3 0.293 4.253 3.960 0.000 0.000 0.293 301 G C -1.442 173.111 174.900 -0.577 0.000 1.298 301 G CA -0.962 43.771 45.100 -0.611 0.000 0.868 301 G HN 0.624 nan 8.290 nan 0.000 0.540 302 I N 0.914 121.354 120.570 -0.216 0.000 2.529 302 I HA 0.441 4.611 4.170 0.000 0.000 0.284 302 I C 0.442 176.562 176.117 0.005 0.000 1.082 302 I CA 0.267 61.549 61.300 -0.031 0.000 1.406 302 I CB 1.366 39.472 38.000 0.177 0.000 1.405 302 I HN 0.610 nan 8.210 nan 0.000 0.548 303 E N 5.807 126.050 120.200 0.072 0.000 2.356 303 E HA 0.394 4.744 4.350 0.000 0.000 0.275 303 E C -1.348 175.281 176.600 0.049 0.000 0.904 303 E CA -0.903 55.505 56.400 0.013 0.000 0.757 303 E CB 1.868 31.545 29.700 -0.039 0.000 1.232 303 E HN 0.411 nan 8.360 nan 0.000 0.442 304 K N 1.909 122.231 120.400 -0.129 0.000 2.144 304 K HA 0.358 4.678 4.320 0.000 0.000 0.270 304 K C -1.272 175.099 176.600 -0.382 0.000 1.005 304 K CA -0.240 55.995 56.287 -0.087 0.000 0.932 304 K CB 0.728 33.176 32.500 -0.088 0.000 1.021 304 K HN 0.309 nan 8.250 nan 0.000 0.462 305 Y N 0.518 120.779 120.300 -0.066 0.000 2.421 305 Y HA 0.125 4.675 4.550 0.001 0.000 0.339 305 Y C -0.040 175.805 175.900 -0.091 0.000 0.996 305 Y CA -1.036 56.968 58.100 -0.160 0.000 1.046 305 Y CB 1.519 39.879 38.460 -0.167 0.000 1.226 305 Y HN 0.560 nan 8.280 nan 0.000 0.445 306 D N 1.818 122.206 120.400 -0.020 0.000 2.419 306 D HA -0.076 4.564 4.640 0.000 0.000 0.236 306 D C 0.778 177.145 176.300 0.112 0.000 1.165 306 D CA 0.688 54.641 54.000 -0.079 0.000 0.882 306 D CB 0.790 41.560 40.800 -0.050 0.000 1.201 306 D HN 0.749 nan 8.370 nan 0.000 0.443 307 Y N 0.372 120.734 120.300 0.104 0.000 2.256 307 Y HA -0.254 4.297 4.550 0.000 0.000 0.288 307 Y C 2.760 178.723 175.900 0.106 0.000 1.155 307 Y CA 0.750 58.911 58.100 0.101 0.000 1.203 307 Y CB -0.018 38.481 38.460 0.065 0.000 0.980 307 Y HN 0.358 nan 8.280 nan 0.000 0.530 308 S N -0.893 114.946 115.700 0.231 0.000 2.371 308 S HA -0.212 4.258 4.470 0.000 0.000 0.224 308 S C 0.652 175.342 174.600 0.150 0.000 1.029 308 S CA 0.351 58.644 58.200 0.155 0.000 0.978 308 S CB -0.959 62.301 63.200 0.100 0.000 0.833 308 S HN 0.474 nan 8.310 nan 0.000 0.466 309 H N 4.983 124.103 119.070 0.083 0.000 3.152 309 H HA 0.066 4.623 4.556 0.000 0.000 0.319 309 H C -1.371 174.012 175.328 0.091 0.000 0.994 309 H CA -0.040 56.042 56.048 0.056 0.000 1.370 309 H CB 0.723 30.533 29.762 0.081 0.000 1.322 309 H HN 0.127 nan 8.280 nan 0.000 0.590 310 P HA -0.194 nan 4.420 nan 0.000 0.223 310 P C 0.930 178.405 177.300 0.291 0.000 1.144 310 P CA 1.068 64.204 63.100 0.061 0.000 0.783 310 P CB 0.119 31.811 31.700 -0.013 0.000 0.771 311 F N 0.753 120.755 119.950 0.088 0.000 2.407 311 F HA 0.092 4.619 4.527 0.000 0.000 0.299 311 F C 2.487 178.288 175.800 0.003 0.000 1.097 311 F CA 0.181 58.168 58.000 -0.022 0.000 1.422 311 F CB -1.501 37.334 39.000 -0.276 0.000 1.067 311 F HN -0.024 nan 8.300 nan 0.000 0.539 312 A N -1.513 121.486 122.820 0.297 0.000 2.218 312 A HA 0.104 4.424 4.320 0.000 0.000 0.209 312 A C 1.628 179.303 177.584 0.151 0.000 1.168 312 A CA 0.757 52.934 52.037 0.233 0.000 0.804 312 A CB -0.434 18.748 19.000 0.304 0.000 0.834 312 A HN 0.134 nan 8.150 nan 0.000 0.482 313 S N 0.199 115.974 115.700 0.125 0.000 2.651 313 S HA 0.362 4.832 4.470 0.000 0.000 0.246 313 S C 0.016 174.644 174.600 0.046 0.000 1.039 313 S CA -0.489 57.756 58.200 0.074 0.000 1.013 313 S CB -0.160 63.080 63.200 0.065 0.000 0.861 313 S HN 0.419 nan 8.310 nan 0.000 0.485 314 L N 2.379 123.625 121.223 0.038 0.000 2.455 314 L HA 0.204 4.544 4.340 0.000 0.000 0.272 314 L C 0.604 177.480 176.870 0.010 0.000 1.174 314 L CA 0.220 55.060 54.840 0.000 0.000 0.869 314 L CB 0.352 42.389 42.059 -0.037 0.000 1.130 314 L HN 0.057 nan 8.230 nan 0.000 0.474 315 K N 2.366 122.767 120.400 0.001 0.000 2.205 315 K HA 0.346 4.666 4.320 0.000 0.000 0.279 315 K C 0.842 177.452 176.600 0.016 0.000 1.027 315 K CA 0.432 56.725 56.287 0.011 0.000 0.932 315 K CB 1.449 33.951 32.500 0.002 0.000 1.032 315 K HN 0.832 nan 8.250 nan 0.000 0.466 316 G N 2.201 111.027 108.800 0.044 0.000 2.646 316 G HA2 -0.383 3.577 3.960 0.000 0.000 0.324 316 G HA3 -0.383 3.577 3.960 0.000 0.000 0.324 316 G C 0.299 175.265 174.900 0.110 0.000 1.195 316 G CA 0.847 45.991 45.100 0.074 0.000 0.976 316 G HN 0.731 nan 8.290 nan 0.000 0.546 317 S N 0.348 116.072 115.700 0.041 0.000 2.977 317 S HA 0.449 4.919 4.470 0.000 0.000 0.250 317 S C -0.254 174.336 174.600 -0.016 0.000 1.005 317 S CA 0.434 58.665 58.200 0.052 0.000 1.081 317 S CB 0.720 63.928 63.200 0.013 0.000 1.018 317 S HN 0.586 nan 8.310 nan 0.000 0.539 318 D N 2.808 123.187 120.400 -0.036 0.000 2.364 318 D HA 0.224 4.864 4.640 0.000 0.000 0.236 318 D C 0.024 176.260 176.300 -0.106 0.000 1.221 318 D CA 0.570 54.529 54.000 -0.069 0.000 0.891 318 D CB 0.374 41.130 40.800 -0.073 0.000 1.190 318 D HN 0.293 nan 8.370 nan 0.000 0.449 319 N N -1.100 117.522 118.700 -0.130 0.000 2.483 319 N HA 0.667 5.407 4.740 0.000 0.000 0.285 319 N C -1.080 174.269 175.510 -0.268 0.000 1.210 319 N CA -0.556 52.373 53.050 -0.201 0.000 0.931 319 N CB 1.630 40.040 38.487 -0.128 0.000 1.220 319 N HN 0.020 nan 8.380 nan 0.000 0.542 320 V N 0.627 120.286 119.914 -0.424 0.000 3.000 320 V HA 0.469 4.589 4.120 0.000 0.000 0.300 320 V C -1.094 174.727 176.094 -0.455 0.000 1.251 320 V CA -0.748 61.311 62.300 -0.403 0.000 0.972 320 V CB 2.171 33.679 31.823 -0.524 0.000 1.065 320 V HN 0.580 nan 8.190 nan 0.000 0.431 321 I N 2.051 122.507 120.570 -0.191 0.000 2.533 321 I HA 0.700 4.871 4.170 0.000 0.000 0.290 321 I C -0.561 175.612 176.117 0.094 0.000 1.056 321 I CA -0.084 61.185 61.300 -0.052 0.000 1.057 321 I CB 2.171 40.212 38.000 0.069 0.000 1.240 321 I HN 0.710 nan 8.210 nan 0.000 0.423 322 S N 7.835 123.660 115.700 0.208 0.000 2.456 322 S HA 0.674 5.144 4.470 0.000 0.000 0.316 322 S C -0.819 173.868 174.600 0.145 0.000 1.089 322 S CA -0.550 57.762 58.200 0.187 0.000 1.101 322 S CB 0.572 63.910 63.200 0.231 0.000 0.995 322 S HN 0.460 nan 8.310 nan 0.000 0.468 323 I N 4.883 125.512 120.570 0.099 0.000 2.410 323 I HA 0.422 4.592 4.170 0.000 0.000 0.286 323 I C -0.341 175.825 176.117 0.081 0.000 1.009 323 I CA -0.609 60.746 61.300 0.092 0.000 1.111 323 I CB 1.853 39.912 38.000 0.098 0.000 1.262 323 I HN 0.408 nan 8.210 nan 0.000 0.443 324 K N 4.939 125.390 120.400 0.085 0.000 2.274 324 K HA 0.591 4.911 4.320 0.000 0.000 0.262 324 K C -0.202 176.454 176.600 0.094 0.000 0.961 324 K CA -0.523 55.822 56.287 0.097 0.000 0.833 324 K CB 2.204 34.749 32.500 0.074 0.000 1.102 324 K HN 0.725 nan 8.250 nan 0.000 0.436 325 T N -2.020 112.616 114.554 0.138 0.000 2.858 325 T HA 0.256 4.606 4.350 0.000 0.000 0.285 325 T C 1.055 175.812 174.700 0.095 0.000 1.052 325 T CA -0.915 61.253 62.100 0.113 0.000 1.009 325 T CB 1.537 70.496 68.868 0.152 0.000 1.241 325 T HN 0.488 nan 8.240 nan 0.000 0.542 326 K N -0.053 120.382 120.400 0.058 0.000 2.103 326 K HA -0.113 4.207 4.320 0.000 0.000 0.207 326 K C 2.117 178.729 176.600 0.020 0.000 1.048 326 K CA 1.281 57.586 56.287 0.030 0.000 0.930 326 K CB -0.070 32.438 32.500 0.013 0.000 0.716 326 K HN 0.569 nan 8.250 nan 0.000 0.444 327 R N -1.226 119.289 120.500 0.025 0.000 2.128 327 R HA 0.004 4.344 4.340 0.000 0.000 0.211 327 R C 0.432 176.666 176.300 -0.110 0.000 1.067 327 R CA 0.496 56.553 56.100 -0.072 0.000 1.010 327 R CB 0.124 30.334 30.300 -0.149 0.000 0.922 327 R HN 0.093 nan 8.270 nan 0.000 0.457 328 Y N 1.873 122.193 120.300 0.034 0.000 2.724 328 Y HA 0.026 4.576 4.550 0.000 0.000 0.332 328 Y C 1.490 177.412 175.900 0.036 0.000 1.276 328 Y CA -0.320 57.809 58.100 0.049 0.000 1.597 328 Y CB 0.247 38.760 38.460 0.087 0.000 1.584 328 Y HN 0.147 nan 8.280 nan 0.000 0.478 329 T N -2.530 112.090 114.554 0.110 0.000 2.788 329 T HA -0.145 4.205 4.350 0.000 0.000 0.268 329 T C 0.568 175.317 174.700 0.083 0.000 1.044 329 T CA 0.762 62.907 62.100 0.075 0.000 1.139 329 T CB -0.261 68.627 68.868 0.033 0.000 0.867 329 T HN 0.434 nan 8.240 nan 0.000 0.454 330 N N 2.602 121.361 118.700 0.098 0.000 2.518 330 N HA 0.358 5.098 4.740 0.000 0.000 0.283 330 N C -2.961 172.624 175.510 0.124 0.000 1.119 330 N CA -1.930 51.171 53.050 0.085 0.000 0.983 330 N CB 1.091 39.621 38.487 0.072 0.000 1.139 330 N HN 0.160 nan 8.380 nan 0.000 0.465 331 P HA 0.002 nan 4.420 nan 0.000 0.268 331 P C -0.814 176.515 177.300 0.050 0.000 1.205 331 P CA -0.098 63.044 63.100 0.069 0.000 0.771 331 P CB 0.685 32.405 31.700 0.034 0.000 0.858 332 V N 4.744 124.662 119.914 0.007 0.000 2.406 332 V HA 0.183 4.303 4.120 0.000 0.000 0.272 332 V C 0.200 176.265 176.094 -0.048 0.000 1.043 332 V CA -0.179 62.068 62.300 -0.088 0.000 0.915 332 V CB 1.327 33.013 31.823 -0.228 0.000 0.988 332 V HN 0.228 nan 8.190 nan 0.000 0.466 333 V N 7.249 127.130 119.914 -0.055 0.000 2.444 333 V HA 0.532 4.653 4.120 0.000 0.000 0.294 333 V C -0.273 175.782 176.094 -0.064 0.000 1.022 333 V CA -0.430 61.856 62.300 -0.023 0.000 0.850 333 V CB 1.803 33.627 31.823 0.002 0.000 0.992 333 V HN 0.669 nan 8.190 nan 0.000 0.426 334 I N 4.744 125.275 120.570 -0.064 0.000 2.389 334 I HA 0.509 4.679 4.170 0.000 0.000 0.288 334 I C -0.090 175.976 176.117 -0.085 0.000 0.999 334 I CA -0.247 60.999 61.300 -0.089 0.000 1.129 334 I CB 1.832 39.769 38.000 -0.104 0.000 1.288 334 I HN 0.602 nan 8.210 nan 0.000 0.444 335 Q N 3.400 123.151 119.800 -0.082 0.000 2.445 335 Q HA 0.889 5.229 4.340 0.000 0.000 0.281 335 Q C -0.293 175.661 176.000 -0.075 0.000 1.101 335 Q CA -0.987 54.762 55.803 -0.090 0.000 0.833 335 Q CB 2.964 31.658 28.738 -0.073 0.000 1.416 335 Q HN 0.868 nan 8.270 nan 0.000 0.451 336 G N -0.344 108.411 108.800 -0.075 0.000 2.351 336 G HA2 0.295 4.255 3.960 0.000 0.000 0.353 336 G HA3 0.295 4.255 3.960 0.000 0.000 0.353 336 G C -1.446 173.420 174.900 -0.057 0.000 1.358 336 G CA -0.601 44.464 45.100 -0.058 0.000 0.995 336 G HN 0.703 nan 8.290 nan 0.000 0.611 337 A N -0.550 122.242 122.820 -0.046 0.000 2.567 337 A HA 0.533 4.853 4.320 0.000 0.000 0.240 337 A C 1.483 179.046 177.584 -0.034 0.000 1.053 337 A CA 1.604 53.614 52.037 -0.045 0.000 0.755 337 A CB 0.211 19.187 19.000 -0.040 0.000 0.978 337 A HN 2.381 nan 8.150 nan 0.000 0.507 338 G N 0.787 109.569 108.800 -0.030 0.000 3.453 338 G HA2 0.574 4.534 3.960 0.000 0.000 0.263 338 G HA3 0.574 4.534 3.960 0.000 0.000 0.263 338 G C 0.191 175.097 174.900 0.010 0.000 1.060 338 G CA 0.906 46.003 45.100 -0.006 0.000 0.793 338 G HN 1.603 nan 8.290 nan 0.000 0.532 339 A N -1.294 121.523 122.820 -0.006 0.000 2.564 339 A HA 0.942 5.262 4.320 0.000 0.000 0.291 339 A C -0.149 177.429 177.584 -0.011 0.000 1.102 339 A CA -0.089 51.949 52.037 0.001 0.000 0.660 339 A CB 0.960 19.959 19.000 -0.002 0.000 1.283 339 A HN 1.875 nan 8.150 nan 0.000 0.430 340 G N -1.667 107.133 108.800 0.000 0.000 3.014 340 G HA2 0.515 4.475 3.960 0.000 0.000 0.683 340 G HA3 0.515 4.475 3.960 0.000 0.000 0.683 340 G C 0.567 175.479 174.900 0.020 0.000 1.271 340 G CA 0.578 45.678 45.100 -0.000 0.000 0.843 340 G HN 2.232 nan 8.290 nan 0.000 0.612 341 A N 1.743 124.580 122.820 0.029 0.000 1.859 341 A HA 0.177 4.497 4.320 0.000 0.000 0.218 341 A C 2.970 180.583 177.584 0.048 0.000 1.209 341 A CA 3.855 55.919 52.037 0.046 0.000 0.639 341 A CB -1.012 18.020 19.000 0.052 0.000 0.835 341 A HN 2.531 nan 8.150 nan 0.000 0.450 342 A N -1.192 121.649 122.820 0.035 0.000 1.902 342 A HA 0.014 4.335 4.320 0.000 0.000 0.217 342 A C 2.259 179.857 177.584 0.023 0.000 1.181 342 A CA 1.886 53.940 52.037 0.028 0.000 0.623 342 A CB -0.955 18.054 19.000 0.016 0.000 0.818 342 A HN 0.474 nan 8.150 nan 0.000 0.443 343 V N -0.379 119.545 119.914 0.016 0.000 2.427 343 V HA -0.176 3.945 4.120 0.000 0.000 0.248 343 V C 2.690 178.798 176.094 0.025 0.000 1.051 343 V CA 2.361 64.668 62.300 0.012 0.000 1.048 343 V CB -0.903 30.920 31.823 0.000 0.000 0.666 343 V HN 0.621 nan 8.190 nan 0.000 0.456 344 T N 0.177 114.752 114.554 0.035 0.000 2.896 344 T HA -0.025 4.325 4.350 0.000 0.000 0.263 344 T C 2.034 176.777 174.700 0.072 0.000 1.050 344 T CA 1.315 63.442 62.100 0.046 0.000 1.140 344 T CB -0.278 68.618 68.868 0.046 0.000 0.877 344 T HN 0.532 nan 8.240 nan 0.000 0.457 345 A N 1.349 124.225 122.820 0.093 0.000 1.969 345 A HA 0.265 4.585 4.320 0.000 0.000 0.218 345 A C 2.557 180.239 177.584 0.164 0.000 1.169 345 A CA 1.554 53.695 52.037 0.173 0.000 0.635 345 A CB -0.850 18.258 19.000 0.181 0.000 0.810 345 A HN 0.484 nan 8.150 nan 0.000 0.445 346 A N -0.487 122.376 122.820 0.072 0.000 1.969 346 A HA 0.193 4.513 4.320 0.000 0.000 0.218 346 A C 2.312 179.921 177.584 0.042 0.000 1.169 346 A CA 1.649 53.705 52.037 0.031 0.000 0.635 346 A CB -1.121 17.880 19.000 0.002 0.000 0.810 346 A HN 0.649 nan 8.150 nan 0.000 0.445 347 G N -0.560 108.270 108.800 0.050 0.000 2.408 347 G HA2 -0.054 3.907 3.960 0.000 0.000 0.217 347 G HA3 -0.054 3.907 3.960 0.000 0.000 0.217 347 G C 1.455 176.392 174.900 0.062 0.000 1.150 347 G CA 1.193 46.318 45.100 0.042 0.000 0.776 347 G HN 0.299 nan 8.290 nan 0.000 0.542 348 V N 0.672 120.644 119.914 0.097 0.000 2.307 348 V HA -0.087 4.033 4.120 0.000 0.000 0.245 348 V C 2.633 178.839 176.094 0.186 0.000 1.045 348 V CA 1.402 63.767 62.300 0.108 0.000 1.024 348 V CB -0.443 31.416 31.823 0.059 0.000 0.651 348 V HN 0.329 nan 8.190 nan 0.000 0.449 349 L N 1.697 123.074 121.223 0.256 0.000 2.042 349 L HA -0.049 4.291 4.340 0.000 0.000 0.210 349 L C 2.377 179.261 176.870 0.023 0.000 1.076 349 L CA 2.429 57.359 54.840 0.150 0.000 0.749 349 L CB -1.477 40.545 42.059 -0.062 0.000 0.893 349 L HN 0.290 nan 8.230 nan 0.000 0.432 350 G N -1.261 107.546 108.800 0.013 0.000 2.442 350 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 350 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 350 G C 1.317 176.202 174.900 -0.025 0.000 1.141 350 G CA 0.944 46.036 45.100 -0.013 0.000 0.763 350 G HN 0.415 nan 8.290 nan 0.000 0.554 351 D N -0.158 120.240 120.400 -0.003 0.000 2.144 351 D HA -0.047 4.593 4.640 0.000 0.000 0.200 351 D C 2.748 178.958 176.300 -0.151 0.000 0.978 351 D CA 0.348 54.312 54.000 -0.061 0.000 0.833 351 D CB -0.183 40.651 40.800 0.057 0.000 0.961 351 D HN 0.182 nan 8.370 nan 0.000 0.470 352 V N 0.838 120.737 119.914 -0.025 0.000 2.407 352 V HA -0.195 3.925 4.120 0.000 0.000 0.248 352 V C 2.381 178.492 176.094 0.029 0.000 1.055 352 V CA 1.028 63.341 62.300 0.021 0.000 1.049 352 V CB -0.260 31.630 31.823 0.112 0.000 0.662 352 V HN 0.220 nan 8.190 nan 0.000 0.455 353 I N -0.630 119.930 120.570 -0.017 0.000 2.315 353 I HA -0.203 3.967 4.170 0.000 0.000 0.248 353 I C 2.488 178.580 176.117 -0.042 0.000 1.117 353 I CA 1.428 62.745 61.300 0.028 0.000 1.404 353 I CB -0.341 37.648 38.000 -0.019 0.000 1.071 353 I HN 0.217 nan 8.210 nan 0.000 0.419 354 K N 0.686 120.988 120.400 -0.164 0.000 2.148 354 K HA -0.067 4.254 4.320 0.000 0.000 0.204 354 K C 2.025 178.406 176.600 -0.366 0.000 1.050 354 K CA 1.207 57.337 56.287 -0.261 0.000 0.942 354 K CB 0.015 32.304 32.500 -0.351 0.000 0.724 354 K HN 0.325 nan 8.250 nan 0.000 0.446 355 I N 0.397 120.722 120.570 -0.408 0.000 2.333 355 I HA -0.166 4.004 4.170 0.000 0.000 0.246 355 I C 2.424 178.492 176.117 -0.082 0.000 1.106 355 I CA 0.669 61.806 61.300 -0.271 0.000 1.411 355 I CB -0.339 37.562 38.000 -0.165 0.000 1.082 355 I HN 0.076 nan 8.210 nan 0.000 0.420 356 A N 0.742 123.548 122.820 -0.023 0.000 1.940 356 A HA -0.250 4.070 4.320 0.000 0.000 0.219 356 A C 2.234 179.788 177.584 -0.051 0.000 1.176 356 A CA 1.639 53.664 52.037 -0.020 0.000 0.631 356 A CB -0.574 18.454 19.000 0.048 0.000 0.814 356 A HN 0.531 nan 8.150 nan 0.000 0.446 357 Q N -1.384 118.390 119.800 -0.044 0.000 2.245 357 Q HA -0.043 4.298 4.340 0.000 0.000 0.201 357 Q C 2.167 178.133 176.000 -0.056 0.000 0.955 357 Q CA 1.077 56.853 55.803 -0.045 0.000 0.870 357 Q CB -0.084 28.633 28.738 -0.035 0.000 0.945 357 Q HN 0.703 nan 8.270 nan 0.000 0.461 358 R N 0.362 120.808 120.500 -0.090 0.000 2.193 358 R HA 0.053 4.394 4.340 0.000 0.000 0.213 358 R C 0.638 176.941 176.300 0.005 0.000 1.055 358 R CA 0.146 56.171 56.100 -0.125 0.000 0.995 358 R CB 0.195 30.288 30.300 -0.344 0.000 0.893 358 R HN 0.078 nan 8.270 nan 0.000 0.459 359 L N 0.000 121.255 121.223 0.053 0.000 2.949 359 L HA 0.000 4.340 4.340 0.000 0.000 0.249 359 L CA 0.000 54.903 54.840 0.106 0.000 0.813 359 L CB 0.000 42.106 42.059 0.079 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502