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 3lhx_1_A DATA FIRST_RESID 75 DATA SEQUENCE SKKIAVIGEC XIELSEXXXD VKRGFGGDTL NTSVYIARQV DPAALTVHYV DATA SEQUENCE TALGTDSFSQ QXLDAWHGEN VDTSLTQRXE NRLPGLYYIE TXXXXERTFY DATA SEQUENCE YWRNEAAAKF WLASEQSAAI CEELANFDYL YLSGISLAIL SPTSREKLLS DATA SEQUENCE LLRECRAKGG KVIFDNNYRP RLWASKEETQ QVYQQXLECT DIAFLTLDDE DATA SEQUENCE DALWGQQPVE DVIARTHNAG VKEVVVKRGA DSCLVSIAGE ALVDVPAVKL DATA SEQUENCE PKEKVIDTTA AGDSFSAGYL AVRLTGGSAE NAAKRGHLTA STVIQYRGAI DATA SEQUENCE IPREAXP 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 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.602 174.600 0.003 0.000 1.055 75 S CA 0.000 58.206 58.200 0.011 0.000 1.107 75 S CB 0.000 63.214 63.200 0.024 0.000 0.593 76 K N 1.335 121.758 120.400 0.038 0.000 2.219 76 K HA 0.450 4.769 4.320 -0.002 0.000 0.258 76 K C -0.374 176.265 176.600 0.065 0.000 1.008 76 K CA -0.181 56.135 56.287 0.049 0.000 0.928 76 K CB 0.301 32.904 32.500 0.172 0.000 0.983 76 K HN 0.659 nan 8.250 nan 0.000 0.484 77 K N 1.321 121.723 120.400 0.002 0.000 2.397 77 K HA 0.453 4.771 4.320 -0.002 0.000 0.253 77 K C -0.571 176.207 176.600 0.298 0.000 0.932 77 K CA -0.573 55.720 56.287 0.010 0.000 0.795 77 K CB 1.982 34.045 32.500 -0.728 0.000 1.159 77 K HN 0.497 nan 8.250 nan 0.000 0.424 78 I N 1.764 122.628 120.570 0.489 0.000 2.378 78 I HA 0.468 4.637 4.170 -0.002 0.000 0.291 78 I C -1.028 175.426 176.117 0.560 0.000 0.992 78 I CA -0.540 61.087 61.300 0.545 0.000 1.154 78 I CB 1.240 39.464 38.000 0.372 0.000 1.315 78 I HN 0.764 nan 8.210 nan 0.000 0.448 79 A N 7.252 130.324 122.820 0.420 0.000 2.292 79 A HA 0.691 5.010 4.320 -0.002 0.000 0.319 79 A C -1.006 176.644 177.584 0.110 0.000 1.206 79 A CA -0.462 51.641 52.037 0.111 0.000 0.835 79 A CB 1.196 19.945 19.000 -0.418 0.000 1.164 79 A HN 0.504 nan 8.150 nan 0.000 0.505 80 V N 4.185 124.144 119.914 0.075 0.000 2.384 80 V HA 0.383 4.501 4.120 -0.002 0.000 0.287 80 V C -0.319 175.701 176.094 -0.124 0.000 1.020 80 V CA -0.104 62.263 62.300 0.113 0.000 0.850 80 V CB 1.036 32.945 31.823 0.142 0.000 0.987 80 V HN 0.732 nan 8.190 nan 0.000 0.436 81 I N 4.370 124.878 120.570 -0.103 0.000 2.378 81 I HA 0.868 5.037 4.170 -0.002 0.000 0.291 81 I C 0.749 176.723 176.117 -0.238 0.000 0.992 81 I CA 0.149 61.224 61.300 -0.375 0.000 1.154 81 I CB 1.671 39.513 38.000 -0.263 0.000 1.315 81 I HN 0.840 nan 8.210 nan 0.000 0.448 82 G N 5.042 113.595 108.800 -0.411 0.000 2.512 82 G HA2 0.162 4.120 3.960 -0.002 0.000 0.181 82 G HA3 0.162 4.120 3.960 -0.002 0.000 0.181 82 G C -1.788 173.053 174.900 -0.098 0.000 1.173 82 G CA -0.513 44.506 45.100 -0.134 0.000 0.988 82 G HN 0.541 nan 8.290 nan 0.000 0.485 83 E N -1.100 119.157 120.200 0.095 0.000 2.248 83 E HA 0.582 4.931 4.350 -0.002 0.000 0.267 83 E C -0.932 175.820 176.600 0.253 0.000 0.877 83 E CA -0.734 55.760 56.400 0.158 0.000 0.759 83 E CB 2.219 31.977 29.700 0.096 0.000 1.182 83 E HN 0.722 nan 8.360 nan 0.000 0.418 87 E N 6.733 126.854 120.200 -0.132 0.000 2.171 87 E HA 0.730 5.079 4.350 -0.002 0.000 0.271 87 E C -1.847 174.498 176.600 -0.425 0.000 0.916 87 E CA -0.661 55.396 56.400 -0.572 0.000 0.774 87 E CB 1.799 31.240 29.700 -0.432 0.000 1.128 87 E HN 0.477 nan 8.360 nan 0.000 0.403 88 L N 3.217 124.108 121.223 -0.553 0.000 2.341 88 L HA 0.435 4.774 4.340 -0.002 0.000 0.278 88 L C -0.724 175.691 176.870 -0.759 0.000 1.005 88 L CA -0.486 54.003 54.840 -0.585 0.000 0.818 88 L CB 2.052 43.735 42.059 -0.627 0.000 1.259 88 L HN 0.536 nan 8.230 nan 0.000 0.418 89 S N 0.381 115.743 115.700 -0.563 0.000 2.538 89 S HA 0.980 5.449 4.470 -0.002 0.000 0.288 89 S C -0.470 173.931 174.600 -0.332 0.000 1.108 89 S CA -0.549 57.389 58.200 -0.436 0.000 0.971 89 S CB 1.963 65.011 63.200 -0.253 0.000 1.041 89 S HN 0.639 nan 8.310 nan 0.000 0.483 95 V N 2.074 121.969 119.914 -0.032 0.000 2.577 95 V HA 0.488 4.607 4.120 -0.002 0.000 0.303 95 V C -0.096 175.952 176.094 -0.077 0.000 1.042 95 V CA -0.668 61.595 62.300 -0.060 0.000 0.872 95 V CB 2.302 34.114 31.823 -0.020 0.000 0.998 95 V HN 0.336 nan 8.190 nan 0.000 0.423 96 K N 2.700 123.028 120.400 -0.120 0.000 2.318 96 K HA 0.693 5.012 4.320 -0.002 0.000 0.249 96 K C -0.653 175.871 176.600 -0.127 0.000 0.942 96 K CA -0.881 55.345 56.287 -0.101 0.000 0.808 96 K CB 2.350 34.795 32.500 -0.092 0.000 1.189 96 K HN 0.691 nan 8.250 nan 0.000 0.428 97 R N 1.402 121.856 120.500 -0.077 0.000 2.445 97 R HA 0.543 4.882 4.340 -0.002 0.000 0.308 97 R C -0.627 175.645 176.300 -0.047 0.000 0.961 97 R CA -0.357 55.707 56.100 -0.061 0.000 0.862 97 R CB 1.403 31.719 30.300 0.027 0.000 1.144 97 R HN 0.827 nan 8.270 nan 0.000 0.447 98 G N 2.785 111.541 108.800 -0.073 0.000 3.137 98 G HA2 0.554 4.513 3.960 -0.002 0.000 0.196 98 G HA3 0.554 4.513 3.960 -0.002 0.000 0.196 98 G C -1.412 173.524 174.900 0.060 0.000 1.135 98 G CA -0.651 44.399 45.100 -0.084 0.000 0.803 98 G HN 0.535 nan 8.290 nan 0.000 0.619 99 F N -1.887 118.110 119.950 0.079 0.000 2.631 99 F HA 0.849 5.375 4.527 -0.002 0.000 0.308 99 F C -0.168 175.771 175.800 0.233 0.000 1.097 99 F CA -0.794 57.306 58.000 0.168 0.000 0.952 99 F CB 1.861 40.987 39.000 0.210 0.000 1.307 99 F HN 0.978 nan 8.300 nan 0.000 0.450 100 G N -0.268 108.876 108.800 0.574 0.000 2.703 100 G HA2 0.688 4.646 3.960 -0.002 0.000 0.294 100 G HA3 0.688 4.646 3.960 -0.002 0.000 0.294 100 G C -1.454 173.672 174.900 0.375 0.000 1.451 100 G CA -0.558 44.814 45.100 0.453 0.000 0.869 100 G HN 1.520 nan 8.290 nan 0.000 0.516 101 G N 0.364 109.287 108.800 0.204 0.000 2.633 101 G HA2 0.529 4.487 3.960 -0.002 0.000 0.299 101 G HA3 0.529 4.487 3.960 -0.002 0.000 0.299 101 G C 0.315 175.250 174.900 0.058 0.000 1.501 101 G CA 0.550 45.714 45.100 0.107 0.000 0.887 101 G HN 0.784 nan 8.290 nan 0.000 0.561 102 D N 0.767 121.190 120.400 0.038 0.000 2.126 102 D HA -0.244 4.395 4.640 -0.002 0.000 0.190 102 D C 2.032 178.370 176.300 0.063 0.000 1.001 102 D CA 2.720 56.746 54.000 0.045 0.000 0.841 102 D CB -0.988 39.832 40.800 0.033 0.000 0.949 102 D HN 0.592 nan 8.370 nan 0.000 0.446 103 T N -1.286 113.334 114.554 0.110 0.000 2.985 103 T HA 0.003 4.352 4.350 -0.002 0.000 0.266 103 T C 2.042 176.744 174.700 0.003 0.000 1.076 103 T CA 0.430 62.630 62.100 0.168 0.000 1.135 103 T CB -0.328 68.727 68.868 0.311 0.000 0.890 103 T HN 0.123 nan 8.240 nan 0.000 0.480 104 L N 2.101 123.186 121.223 -0.231 0.000 2.056 104 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 104 L C 1.902 178.502 176.870 -0.451 0.000 1.078 104 L CA 1.841 56.181 54.840 -0.833 0.000 0.749 104 L CB -1.315 40.127 42.059 -1.028 0.000 0.901 104 L HN 0.359 nan 8.230 nan 0.000 0.433 105 N N -0.912 117.678 118.700 -0.183 0.000 2.069 105 N HA -0.198 4.541 4.740 -0.002 0.000 0.191 105 N C 1.566 177.063 175.510 -0.022 0.000 1.031 105 N CA 1.995 55.002 53.050 -0.072 0.000 0.852 105 N CB -0.209 38.340 38.487 0.102 0.000 1.018 105 N HN 0.335 nan 8.380 nan 0.000 0.423 106 T N 0.515 115.058 114.554 -0.019 0.000 2.684 106 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 106 T C 2.161 176.768 174.700 -0.154 0.000 1.036 106 T CA 1.381 63.441 62.100 -0.066 0.000 1.148 106 T CB -0.353 68.393 68.868 -0.203 0.000 0.863 106 T HN 0.191 nan 8.240 nan 0.000 0.436 107 S N 0.889 116.451 115.700 -0.231 0.000 2.359 107 S HA -0.115 4.353 4.470 -0.002 0.000 0.224 107 S C 2.334 176.798 174.600 -0.226 0.000 1.035 107 S CA 1.075 59.138 58.200 -0.228 0.000 1.018 107 S CB -0.669 62.358 63.200 -0.287 0.000 0.876 107 S HN 0.287 nan 8.310 nan 0.000 0.448 108 V N 0.591 120.318 119.914 -0.311 0.000 2.287 108 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 108 V C 1.996 177.915 176.094 -0.292 0.000 1.053 108 V CA 1.727 63.831 62.300 -0.327 0.000 1.027 108 V CB -0.913 30.653 31.823 -0.429 0.000 0.646 108 V HN 0.478 nan 8.190 nan 0.000 0.447 109 Y N -0.441 119.793 120.300 -0.110 0.000 2.352 109 Y HA -0.094 4.455 4.550 -0.002 0.000 0.292 109 Y C 2.199 178.039 175.900 -0.101 0.000 1.136 109 Y CA 1.143 59.186 58.100 -0.095 0.000 1.227 109 Y CB -0.562 37.842 38.460 -0.094 0.000 0.991 109 Y HN 0.208 nan 8.280 nan 0.000 0.545 110 I N -0.781 119.789 120.570 0.000 0.000 2.233 110 I HA -0.246 3.923 4.170 -0.002 0.000 0.243 110 I C 2.579 178.677 176.117 -0.031 0.000 1.093 110 I CA 1.042 62.322 61.300 -0.033 0.000 1.380 110 I CB -0.693 37.263 38.000 -0.073 0.000 1.067 110 I HN 0.131 nan 8.210 nan 0.000 0.413 111 A N 0.909 123.697 122.820 -0.054 0.000 1.986 111 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 111 A C 2.340 179.904 177.584 -0.034 0.000 1.171 111 A CA 1.585 53.593 52.037 -0.048 0.000 0.640 111 A CB -0.654 18.305 19.000 -0.068 0.000 0.811 111 A HN 0.349 nan 8.150 nan 0.000 0.451 112 R N -1.037 119.444 120.500 -0.031 0.000 2.235 112 R HA -0.047 4.291 4.340 -0.002 0.000 0.213 112 R C 1.437 177.738 176.300 0.003 0.000 1.059 112 R CA 1.358 57.451 56.100 -0.012 0.000 0.997 112 R CB -0.059 30.243 30.300 0.004 0.000 0.884 112 R HN 0.701 nan 8.270 nan 0.000 0.462 113 Q N -0.430 119.371 119.800 0.001 0.000 2.164 113 Q HA 0.115 4.453 4.340 -0.002 0.000 0.226 113 Q C -0.062 175.931 176.000 -0.012 0.000 0.813 113 Q CA -0.139 55.661 55.803 -0.004 0.000 0.978 113 Q CB 1.670 30.404 28.738 -0.007 0.000 1.149 113 Q HN 0.089 nan 8.270 nan 0.000 0.489 114 V N -2.003 117.904 119.914 -0.012 0.000 2.850 114 V HA 0.462 4.581 4.120 -0.002 0.000 0.315 114 V C -0.465 175.626 176.094 -0.004 0.000 1.064 114 V CA -1.163 61.131 62.300 -0.010 0.000 0.979 114 V CB 1.910 33.729 31.823 -0.007 0.000 1.039 114 V HN -0.088 nan 8.190 nan 0.000 0.452 115 D N 3.278 123.678 120.400 -0.001 0.000 2.339 115 D HA 0.354 4.993 4.640 -0.002 0.000 0.256 115 D C -1.703 174.601 176.300 0.006 0.000 1.214 115 D CA -1.978 52.023 54.000 0.002 0.000 0.877 115 D CB 1.784 42.586 40.800 0.003 0.000 1.111 115 D HN 0.390 nan 8.370 nan 0.000 0.478 116 P HA -0.107 nan 4.420 nan 0.000 0.221 116 P C 0.776 178.083 177.300 0.012 0.000 1.145 116 P CA 1.104 64.207 63.100 0.005 0.000 0.795 116 P CB 0.223 31.922 31.700 -0.002 0.000 0.775 117 A N -0.499 122.327 122.820 0.010 0.000 2.014 117 A HA 0.078 4.396 4.320 -0.002 0.000 0.218 117 A C 2.185 179.780 177.584 0.018 0.000 1.163 117 A CA 1.671 53.715 52.037 0.012 0.000 0.652 117 A CB -1.135 17.870 19.000 0.008 0.000 0.808 117 A HN 0.222 nan 8.150 nan 0.000 0.449 118 A N -1.902 120.931 122.820 0.022 0.000 1.956 118 A HA 0.541 4.860 4.320 -0.002 0.000 0.212 118 A C 0.454 178.069 177.584 0.053 0.000 1.188 118 A CA 0.900 52.956 52.037 0.032 0.000 0.675 118 A CB 0.055 19.071 19.000 0.026 0.000 0.845 118 A HN 0.843 nan 8.150 nan 0.000 0.455 119 L N 0.383 121.637 121.223 0.052 0.000 2.614 119 L HA 0.457 4.796 4.340 -0.002 0.000 0.264 119 L C -0.687 176.225 176.870 0.070 0.000 0.940 119 L CA -0.002 54.886 54.840 0.081 0.000 0.903 119 L CB 1.910 44.017 42.059 0.079 0.000 1.306 119 L HN 0.191 nan 8.230 nan 0.000 0.410 120 T N 1.551 116.170 114.554 0.107 0.000 2.867 120 T HA 0.767 5.116 4.350 -0.002 0.000 0.282 120 T C -0.407 174.365 174.700 0.120 0.000 1.000 120 T CA -0.800 61.341 62.100 0.068 0.000 1.042 120 T CB 1.789 70.705 68.868 0.081 0.000 0.973 120 T HN 0.340 nan 8.240 nan 0.000 0.465 121 V N 3.947 123.837 119.914 -0.039 0.000 2.347 121 V HA 0.341 4.460 4.120 -0.002 0.000 0.280 121 V C -0.222 175.812 176.094 -0.101 0.000 1.021 121 V CA -0.762 61.555 62.300 0.028 0.000 0.847 121 V CB 0.442 32.257 31.823 -0.013 0.000 0.990 121 V HN 0.906 nan 8.190 nan 0.000 0.444 122 H N 4.423 123.598 119.070 0.176 0.000 2.539 122 H HA 0.320 4.875 4.556 -0.002 0.000 0.332 122 H C -1.355 174.034 175.328 0.101 0.000 1.031 122 H CA -0.521 55.629 56.048 0.171 0.000 1.206 122 H CB 1.966 31.888 29.762 0.266 0.000 1.446 122 H HN 0.610 nan 8.280 nan 0.000 0.496 123 Y N 3.103 123.410 120.300 0.012 0.000 2.327 123 Y HA 0.231 4.780 4.550 -0.002 0.000 0.336 123 Y C -0.583 175.249 175.900 -0.114 0.000 1.035 123 Y CA -0.622 57.400 58.100 -0.129 0.000 1.165 123 Y CB 0.856 39.125 38.460 -0.317 0.000 1.181 123 Y HN 0.328 nan 8.280 nan 0.000 0.494 124 V N 6.771 126.253 119.914 -0.721 0.000 2.350 124 V HA 0.519 4.638 4.120 -0.002 0.000 0.285 124 V C -0.066 175.433 176.094 -0.992 0.000 1.014 124 V CA -0.299 61.582 62.300 -0.698 0.000 0.831 124 V CB 1.026 32.418 31.823 -0.718 0.000 1.000 124 V HN 0.943 nan 8.190 nan 0.000 0.433 125 T N 3.051 117.219 114.554 -0.644 0.000 2.626 125 T HA 0.863 5.211 4.350 -0.002 0.000 0.299 125 T C -1.531 173.099 174.700 -0.117 0.000 1.181 125 T CA 0.279 62.093 62.100 -0.478 0.000 1.053 125 T CB 1.971 70.668 68.868 -0.284 0.000 1.566 125 T HN 0.979 nan 8.240 nan 0.000 0.486 126 A N 0.774 123.627 122.820 0.054 0.000 2.475 126 A HA 0.886 5.205 4.320 -0.002 0.000 0.301 126 A C -1.560 176.128 177.584 0.174 0.000 1.059 126 A CA -0.563 51.569 52.037 0.157 0.000 0.710 126 A CB 1.084 20.229 19.000 0.241 0.000 1.288 126 A HN 0.742 nan 8.150 nan 0.000 0.408 127 L N 0.560 121.876 121.223 0.156 0.000 2.251 127 L HA 0.766 5.104 4.340 -0.002 0.000 0.244 127 L C 1.022 177.962 176.870 0.116 0.000 1.095 127 L CA -0.939 53.982 54.840 0.136 0.000 0.910 127 L CB 1.817 43.929 42.059 0.089 0.000 1.516 127 L HN 0.890 nan 8.230 nan 0.000 0.429 128 G N -1.061 107.799 108.800 0.101 0.000 2.510 128 G HA2 0.409 4.368 3.960 -0.002 0.000 0.280 128 G HA3 0.409 4.368 3.960 -0.002 0.000 0.280 128 G C 0.437 175.375 174.900 0.063 0.000 1.386 128 G CA 0.439 45.593 45.100 0.090 0.000 1.047 128 G HN 0.639 nan 8.290 nan 0.000 0.527 129 T N -1.859 112.728 114.554 0.054 0.000 3.054 129 T HA 0.166 4.514 4.350 -0.002 0.000 0.255 129 T C 0.560 175.274 174.700 0.024 0.000 1.035 129 T CA 0.259 62.379 62.100 0.032 0.000 0.941 129 T CB -0.232 68.652 68.868 0.028 0.000 1.026 129 T HN 0.610 nan 8.240 nan 0.000 0.533 130 D N 2.050 122.479 120.400 0.049 0.000 2.393 130 D HA 0.025 4.664 4.640 -0.002 0.000 0.246 130 D C 1.340 177.634 176.300 -0.010 0.000 1.275 130 D CA 0.170 54.198 54.000 0.046 0.000 0.979 130 D CB 1.017 41.906 40.800 0.148 0.000 1.101 130 D HN 0.267 nan 8.370 nan 0.000 0.505 131 S N -0.957 114.683 115.700 -0.100 0.000 2.496 131 S HA -0.075 4.394 4.470 -0.002 0.000 0.224 131 S C 1.765 176.243 174.600 -0.205 0.000 0.996 131 S CA -0.113 57.977 58.200 -0.183 0.000 0.927 131 S CB -0.577 62.468 63.200 -0.258 0.000 0.774 131 S HN 0.451 nan 8.310 nan 0.000 0.524 132 F N 2.690 122.612 119.950 -0.047 0.000 2.113 132 F HA 0.039 4.565 4.527 -0.002 0.000 0.297 132 F C 2.966 178.703 175.800 -0.105 0.000 1.103 132 F CA 1.252 59.221 58.000 -0.051 0.000 1.248 132 F CB -1.004 37.989 39.000 -0.012 0.000 0.999 132 F HN 0.174 nan 8.300 nan 0.000 0.475 133 S N -0.519 115.243 115.700 0.103 0.000 2.383 133 S HA -0.278 4.190 4.470 -0.002 0.000 0.229 133 S C 1.940 176.425 174.600 -0.191 0.000 1.030 133 S CA 1.448 59.615 58.200 -0.055 0.000 1.002 133 S CB -0.410 62.788 63.200 -0.003 0.000 0.829 133 S HN 0.326 nan 8.310 nan 0.000 0.467 134 Q N 1.477 121.194 119.800 -0.138 0.000 2.046 134 Q HA 0.015 4.354 4.340 -0.002 0.000 0.200 134 Q C 1.052 176.905 176.000 -0.244 0.000 0.975 134 Q CA 1.301 56.998 55.803 -0.177 0.000 0.836 134 Q CB -0.335 28.333 28.738 -0.116 0.000 0.896 134 Q HN 0.576 nan 8.270 nan 0.000 0.428 138 D N 1.820 121.855 120.400 -0.609 0.000 2.116 138 D HA -0.192 4.447 4.640 -0.002 0.000 0.193 138 D C 1.954 178.129 176.300 -0.209 0.000 0.998 138 D CA 1.908 55.743 54.000 -0.276 0.000 0.836 138 D CB -0.107 40.611 40.800 -0.137 0.000 0.951 138 D HN 0.444 nan 8.370 nan 0.000 0.449 139 A N 0.908 123.555 122.820 -0.288 0.000 1.908 139 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 139 A C 2.055 179.667 177.584 0.046 0.000 1.181 139 A CA 1.289 53.275 52.037 -0.085 0.000 0.627 139 A CB -0.992 18.009 19.000 0.002 0.000 0.818 139 A HN 0.239 nan 8.150 nan 0.000 0.445 140 W N -0.280 120.854 121.300 -0.277 0.000 2.381 140 W HA -0.032 4.627 4.660 -0.001 0.000 0.301 140 W C 2.240 178.721 176.519 -0.063 0.000 1.205 140 W CA 0.782 57.998 57.345 -0.216 0.000 1.285 140 W CB -1.576 27.707 29.460 -0.295 0.000 1.133 140 W HN 0.649 nan 8.180 nan 0.000 0.521 141 H N -1.178 117.972 119.070 0.134 0.000 2.387 141 H HA -0.090 4.465 4.556 -0.002 0.000 0.299 141 H C 2.406 177.759 175.328 0.043 0.000 1.099 141 H CA 0.990 57.077 56.048 0.065 0.000 1.315 141 H CB -0.558 29.218 29.762 0.025 0.000 1.380 141 H HN 0.142 nan 8.280 nan 0.000 0.513 142 G N 0.322 109.218 108.800 0.160 0.000 2.559 142 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.216 142 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.216 142 G C 1.210 176.154 174.900 0.073 0.000 1.126 142 G CA 0.368 45.525 45.100 0.095 0.000 0.778 142 G HN 0.361 nan 8.290 nan 0.000 0.543 143 E N 0.260 120.512 120.200 0.086 0.000 2.501 143 E HA 0.067 4.416 4.350 -0.002 0.000 0.201 143 E C 0.341 176.952 176.600 0.019 0.000 1.016 143 E CA -0.321 56.100 56.400 0.036 0.000 0.920 143 E CB -0.054 29.659 29.700 0.020 0.000 1.023 143 E HN 0.513 nan 8.360 nan 0.000 0.474 144 N N -0.239 118.487 118.700 0.044 0.000 2.741 144 N HA -0.155 4.584 4.740 -0.002 0.000 0.250 144 N C -0.764 174.748 175.510 0.002 0.000 1.115 144 N CA 0.404 53.467 53.050 0.021 0.000 0.724 144 N CB -1.106 37.379 38.487 -0.004 0.000 1.090 144 N HN -0.075 nan 8.380 nan 0.000 0.558 145 V N 0.586 120.523 119.914 0.038 0.000 2.406 145 V HA 0.154 4.273 4.120 -0.002 0.000 0.272 145 V C 0.478 176.636 176.094 0.108 0.000 1.043 145 V CA -0.552 61.761 62.300 0.021 0.000 0.915 145 V CB 1.444 33.253 31.823 -0.023 0.000 0.988 145 V HN 0.152 nan 8.190 nan 0.000 0.466 146 D N 3.872 124.268 120.400 -0.007 0.000 2.351 146 D HA 0.116 4.755 4.640 -0.002 0.000 0.251 146 D C 0.840 177.254 176.300 0.189 0.000 1.137 146 D CA 0.046 54.066 54.000 0.034 0.000 0.879 146 D CB 1.834 42.513 40.800 -0.200 0.000 1.181 146 D HN 0.719 nan 8.370 nan 0.000 0.448 147 T N -0.584 114.139 114.554 0.282 0.000 3.228 147 T HA 0.045 4.394 4.350 -0.002 0.000 0.278 147 T C 1.498 176.346 174.700 0.246 0.000 1.014 147 T CA 0.102 62.397 62.100 0.326 0.000 0.904 147 T CB -0.214 68.924 68.868 0.449 0.000 1.110 147 T HN 0.243 nan 8.240 nan 0.000 0.541 148 S N 1.519 117.348 115.700 0.216 0.000 2.442 148 S HA 0.052 4.520 4.470 -0.002 0.000 0.236 148 S C 1.555 176.243 174.600 0.146 0.000 1.007 148 S CA 0.443 58.746 58.200 0.172 0.000 0.965 148 S CB -0.697 62.607 63.200 0.173 0.000 0.773 148 S HN 0.594 nan 8.310 nan 0.000 0.504 149 L N 1.054 122.358 121.223 0.135 0.000 2.667 149 L HA 0.252 4.591 4.340 -0.002 0.000 0.232 149 L C 0.252 177.141 176.870 0.033 0.000 1.138 149 L CA -0.115 54.766 54.840 0.068 0.000 0.921 149 L CB -0.112 41.945 42.059 -0.003 0.000 1.180 149 L HN 0.167 nan 8.230 nan 0.000 0.487 150 T N 1.018 115.615 114.554 0.071 0.000 2.832 150 T HA 0.229 4.578 4.350 -0.002 0.000 0.296 150 T C 0.116 174.880 174.700 0.107 0.000 0.968 150 T CA -0.106 62.038 62.100 0.074 0.000 1.107 150 T CB 1.011 69.976 68.868 0.162 0.000 0.916 150 T HN 0.162 nan 8.240 nan 0.000 0.517 151 Q N 2.463 122.332 119.800 0.114 0.000 2.230 151 Q HA 0.455 4.794 4.340 -0.002 0.000 0.248 151 Q C 0.339 176.409 176.000 0.116 0.000 0.915 151 Q CA -0.762 55.115 55.803 0.124 0.000 0.900 151 Q CB 1.253 30.084 28.738 0.155 0.000 1.229 151 Q HN 0.352 nan 8.270 nan 0.000 0.439 155 N N 1.320 120.031 118.700 0.018 0.000 2.295 155 N HA 0.193 4.932 4.740 -0.002 0.000 0.221 155 N C -0.647 174.873 175.510 0.017 0.000 1.129 155 N CA 0.232 53.287 53.050 0.009 0.000 0.836 155 N CB 0.493 38.972 38.487 -0.013 0.000 1.040 155 N HN 0.153 nan 8.380 nan 0.000 0.494 156 R N -0.110 120.418 120.500 0.047 0.000 2.808 156 R HA 0.560 4.899 4.340 -0.002 0.000 0.272 156 R C -0.593 175.768 176.300 0.103 0.000 0.995 156 R CA -0.696 55.452 56.100 0.080 0.000 0.917 156 R CB 1.970 32.337 30.300 0.111 0.000 1.217 156 R HN -0.095 nan 8.270 nan 0.000 0.471 157 L N 1.253 122.547 121.223 0.119 0.000 2.303 157 L HA 0.559 4.897 4.340 -0.002 0.000 0.266 157 L C -2.250 174.702 176.870 0.136 0.000 1.011 157 L CA -2.474 52.437 54.840 0.118 0.000 0.818 157 L CB 2.272 44.387 42.059 0.093 0.000 1.326 157 L HN 0.234 nan 8.230 nan 0.000 0.435 158 P HA 0.051 nan 4.420 nan 0.000 0.270 158 P C -0.219 177.171 177.300 0.150 0.000 1.223 158 P CA -0.200 62.987 63.100 0.145 0.000 0.785 158 P CB 0.385 32.163 31.700 0.129 0.000 0.923 159 G N 0.717 109.633 108.800 0.193 0.000 2.664 159 G HA2 0.387 4.345 3.960 -0.002 0.000 0.242 159 G HA3 0.387 4.345 3.960 -0.002 0.000 0.242 159 G C -1.167 173.889 174.900 0.260 0.000 1.225 159 G CA -0.186 45.055 45.100 0.235 0.000 0.849 159 G HN 0.559 nan 8.290 nan 0.000 0.581 160 L N 0.605 122.035 121.223 0.345 0.000 2.455 160 L HA 0.707 5.046 4.340 -0.002 0.000 0.264 160 L C -1.165 176.046 176.870 0.570 0.000 0.968 160 L CA -1.200 53.840 54.840 0.333 0.000 0.827 160 L CB 1.970 44.109 42.059 0.133 0.000 1.317 160 L HN 0.758 nan 8.230 nan 0.000 0.407 161 Y N 2.489 122.977 120.300 0.313 0.000 2.605 161 Y HA 0.688 5.237 4.550 -0.002 0.000 0.343 161 Y C -1.989 174.084 175.900 0.288 0.000 1.036 161 Y CA -1.249 57.034 58.100 0.304 0.000 1.065 161 Y CB 1.502 40.058 38.460 0.160 0.000 1.288 161 Y HN 0.524 nan 8.280 nan 0.000 0.481 162 Y N 2.975 123.393 120.300 0.197 0.000 2.346 162 Y HA 0.612 5.161 4.550 -0.002 0.000 0.332 162 Y C -1.370 174.580 175.900 0.083 0.000 0.985 162 Y CA -1.476 56.684 58.100 0.099 0.000 1.112 162 Y CB 1.337 39.952 38.460 0.258 0.000 1.170 162 Y HN 0.690 nan 8.280 nan 0.000 0.447 163 I N 5.695 126.167 120.570 -0.163 0.000 2.321 163 I HA 0.301 4.470 4.170 -0.002 0.000 0.291 163 I C -0.395 175.667 176.117 -0.092 0.000 0.998 163 I CA -0.587 60.574 61.300 -0.231 0.000 1.227 163 I CB 1.445 39.226 38.000 -0.365 0.000 1.368 163 I HN 0.565 nan 8.210 nan 0.000 0.466 164 E N 6.593 126.823 120.200 0.049 0.000 2.133 164 E HA 0.500 4.849 4.350 -0.002 0.000 0.274 164 E C -1.143 175.459 176.600 0.003 0.000 0.930 164 E CA -0.360 56.111 56.400 0.117 0.000 0.770 164 E CB 1.348 31.206 29.700 0.264 0.000 1.104 164 E HN 0.621 nan 8.360 nan 0.000 0.403 171 R N 1.582 122.080 120.500 -0.003 0.000 2.474 171 R HA 0.584 4.923 4.340 -0.002 0.000 0.295 171 R C -0.611 175.637 176.300 -0.086 0.000 0.980 171 R CA -0.543 55.501 56.100 -0.093 0.000 0.934 171 R CB 1.965 32.159 30.300 -0.178 0.000 1.101 171 R HN 0.258 nan 8.270 nan 0.000 0.469 172 T N 2.414 116.874 114.554 -0.158 0.000 2.856 172 T HA 0.489 4.838 4.350 -0.002 0.000 0.283 172 T C -0.838 173.648 174.700 -0.357 0.000 1.008 172 T CA -0.514 61.487 62.100 -0.166 0.000 0.997 172 T CB 0.820 69.620 68.868 -0.114 0.000 0.992 172 T HN 0.228 nan 8.240 nan 0.000 0.454 173 F N 1.947 121.732 119.950 -0.276 0.000 2.458 173 F HA 0.605 5.131 4.527 -0.002 0.000 0.336 173 F C -0.631 174.810 175.800 -0.598 0.000 1.114 173 F CA -0.846 56.997 58.000 -0.260 0.000 0.987 173 F CB 1.334 40.264 39.000 -0.117 0.000 1.130 173 F HN 0.496 nan 8.300 nan 0.000 0.458 174 Y N 2.045 122.228 120.300 -0.195 0.000 2.425 174 Y HA 0.558 5.107 4.550 -0.002 0.000 0.344 174 Y C -1.158 174.422 175.900 -0.534 0.000 0.969 174 Y CA -1.366 56.551 58.100 -0.305 0.000 1.052 174 Y CB 1.532 39.932 38.460 -0.100 0.000 1.215 174 Y HN 0.420 nan 8.280 nan 0.000 0.451 175 Y N 0.843 121.043 120.300 -0.166 0.000 2.446 175 Y HA 0.417 4.966 4.550 -0.002 0.000 0.345 175 Y C -0.734 174.928 175.900 -0.396 0.000 0.984 175 Y CA -1.408 56.656 58.100 -0.059 0.000 1.058 175 Y CB 2.093 40.543 38.460 -0.017 0.000 1.220 175 Y HN 0.609 nan 8.280 nan 0.000 0.455 176 W N 4.356 125.843 121.300 0.312 0.000 1.809 176 W HA 0.290 4.949 4.660 -0.001 0.000 0.298 176 W C 0.324 176.956 176.519 0.189 0.000 0.905 176 W CA -0.446 57.018 57.345 0.198 0.000 1.872 176 W CB 1.065 30.606 29.460 0.135 0.000 2.092 176 W HN 0.751 nan 8.180 nan 0.000 0.403 177 R N -1.148 119.525 120.500 0.287 0.000 2.509 177 R HA 0.106 4.445 4.340 -0.002 0.000 0.297 177 R C 0.780 177.159 176.300 0.132 0.000 0.951 177 R CA -0.075 56.157 56.100 0.221 0.000 1.103 177 R CB -0.167 30.243 30.300 0.184 0.000 1.283 177 R HN -0.095 nan 8.270 nan 0.000 0.534 178 N N 1.660 120.433 118.700 0.121 0.000 2.521 178 N HA -0.054 4.685 4.740 -0.002 0.000 0.188 178 N C 0.169 175.762 175.510 0.137 0.000 1.146 178 N CA 0.733 53.830 53.050 0.078 0.000 0.893 178 N CB 0.315 38.834 38.487 0.055 0.000 0.975 178 N HN 0.424 nan 8.380 nan 0.000 0.451 179 E N -0.930 119.389 120.200 0.198 0.000 2.758 179 E HA 0.272 4.621 4.350 -0.002 0.000 0.215 179 E C -0.490 176.325 176.600 0.358 0.000 0.985 179 E CA -0.386 56.200 56.400 0.310 0.000 1.102 179 E CB 0.792 30.633 29.700 0.234 0.000 1.042 179 E HN 0.252 nan 8.360 nan 0.000 0.480 180 A N 1.151 124.116 122.820 0.243 0.000 2.561 180 A HA 0.255 4.574 4.320 -0.002 0.000 0.234 180 A C 1.612 179.377 177.584 0.302 0.000 1.055 180 A CA 0.743 52.915 52.037 0.226 0.000 0.756 180 A CB 0.329 19.424 19.000 0.159 0.000 0.986 180 A HN 0.347 nan 8.150 nan 0.000 0.505 181 A N 2.708 125.707 122.820 0.298 0.000 1.958 181 A HA 0.005 4.323 4.320 -0.002 0.000 0.221 181 A C 2.394 180.158 177.584 0.301 0.000 1.178 181 A CA 2.625 54.871 52.037 0.349 0.000 0.642 181 A CB -1.082 18.062 19.000 0.239 0.000 0.816 181 A HN 1.917 nan 8.150 nan 0.000 0.453 182 A N -0.377 122.557 122.820 0.190 0.000 2.024 182 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 182 A C 2.007 179.656 177.584 0.109 0.000 1.164 182 A CA 1.838 53.963 52.037 0.147 0.000 0.643 182 A CB -0.455 18.608 19.000 0.104 0.000 0.806 182 A HN 0.613 nan 8.150 nan 0.000 0.451 183 K N -1.611 118.711 120.400 -0.131 0.000 2.283 183 K HA -0.066 4.253 4.320 -0.002 0.000 0.202 183 K C 0.252 176.504 176.600 -0.581 0.000 1.048 183 K CA 1.156 57.136 56.287 -0.511 0.000 0.948 183 K CB -0.156 31.728 32.500 -1.027 0.000 0.742 183 K HN 0.601 nan 8.250 nan 0.000 0.458 184 F N -0.491 119.533 119.950 0.123 0.000 2.661 184 F HA 0.095 4.621 4.527 -0.002 0.000 0.306 184 F C 1.478 177.311 175.800 0.054 0.000 1.094 184 F CA -1.082 56.949 58.000 0.052 0.000 1.254 184 F CB -0.170 38.859 39.000 0.050 0.000 1.040 184 F HN 0.168 nan 8.300 nan 0.000 0.562 185 W N 0.582 121.933 121.300 0.086 0.000 2.468 185 W HA -0.059 4.599 4.660 -0.002 0.000 0.262 185 W C 0.225 176.767 176.519 0.038 0.000 1.241 185 W CA 0.820 58.198 57.345 0.055 0.000 1.232 185 W CB -0.859 28.606 29.460 0.009 0.000 1.124 185 W HN 0.171 nan 8.180 nan 0.000 0.597 186 L N 1.238 122.070 121.223 -0.651 0.000 2.667 186 L HA 0.316 4.655 4.340 -0.002 0.000 0.232 186 L C 1.729 178.437 176.870 -0.270 0.000 1.138 186 L CA 0.308 54.747 54.840 -0.668 0.000 0.921 186 L CB -0.212 41.300 42.059 -0.913 0.000 1.180 186 L HN -0.033 nan 8.230 nan 0.000 0.487 187 A N -0.528 122.230 122.820 -0.104 0.000 2.701 187 A HA 0.446 4.765 4.320 -0.002 0.000 0.297 187 A C 0.553 178.148 177.584 0.018 0.000 1.197 187 A CA -0.088 51.941 52.037 -0.014 0.000 0.963 187 A CB -0.011 19.034 19.000 0.074 0.000 1.175 187 A HN 0.244 nan 8.150 nan 0.000 0.531 188 S N -1.549 114.157 115.700 0.010 0.000 2.751 188 S HA 0.473 4.941 4.470 -0.002 0.000 0.310 188 S C 0.456 175.066 174.600 0.017 0.000 1.128 188 S CA -0.288 57.931 58.200 0.030 0.000 0.931 188 S CB 1.038 64.280 63.200 0.070 0.000 1.177 188 S HN 0.239 nan 8.310 nan 0.000 0.530 189 E N -0.144 120.070 120.200 0.024 0.000 2.285 189 E HA -0.052 4.297 4.350 -0.002 0.000 0.194 189 E C 1.465 178.083 176.600 0.030 0.000 0.997 189 E CA 0.700 57.112 56.400 0.021 0.000 0.845 189 E CB -0.084 29.628 29.700 0.019 0.000 0.782 189 E HN 0.571 nan 8.360 nan 0.000 0.491 190 Q N -0.220 119.609 119.800 0.048 0.000 2.432 190 Q HA 0.048 4.386 4.340 -0.002 0.000 0.205 190 Q C 1.879 177.918 176.000 0.066 0.000 0.945 190 Q CA 0.278 56.118 55.803 0.062 0.000 0.924 190 Q CB 0.335 29.122 28.738 0.082 0.000 1.016 190 Q HN 0.018 nan 8.270 nan 0.000 0.503 191 S N 0.906 116.631 115.700 0.042 0.000 2.365 191 S HA -0.299 4.169 4.470 -0.002 0.000 0.221 191 S C 2.042 176.642 174.600 0.000 0.000 1.037 191 S CA 1.409 59.611 58.200 0.004 0.000 1.060 191 S CB -0.639 62.512 63.200 -0.081 0.000 0.974 191 S HN 0.607 nan 8.310 nan 0.000 0.427 192 A N 1.286 124.100 122.820 -0.010 0.000 1.948 192 A HA -0.031 4.288 4.320 -0.002 0.000 0.220 192 A C 2.300 179.898 177.584 0.022 0.000 1.177 192 A CA 2.040 54.075 52.037 -0.003 0.000 0.636 192 A CB -1.025 17.972 19.000 -0.005 0.000 0.815 192 A HN 0.567 nan 8.150 nan 0.000 0.449 193 A N -0.487 122.355 122.820 0.036 0.000 1.930 193 A HA 0.098 4.417 4.320 -0.002 0.000 0.215 193 A C 2.102 179.724 177.584 0.064 0.000 1.176 193 A CA 1.143 53.208 52.037 0.047 0.000 0.632 193 A CB -0.452 18.575 19.000 0.046 0.000 0.819 193 A HN 0.473 nan 8.150 nan 0.000 0.445 194 I N -0.479 120.141 120.570 0.084 0.000 2.179 194 I HA -0.330 3.839 4.170 -0.002 0.000 0.242 194 I C 2.472 178.648 176.117 0.097 0.000 1.088 194 I CA 1.149 62.512 61.300 0.106 0.000 1.357 194 I CB -0.557 37.544 38.000 0.169 0.000 1.051 194 I HN 0.358 nan 8.210 nan 0.000 0.409 195 C N 0.741 120.103 119.300 0.102 0.000 2.403 195 C HA -0.181 4.278 4.460 -0.002 0.000 0.277 195 C C 2.666 177.688 174.990 0.053 0.000 1.248 195 C CA 0.948 60.011 59.018 0.075 0.000 1.762 195 C CB -1.131 26.625 27.740 0.027 0.000 2.014 195 C HN 0.493 nan 8.230 nan 0.000 0.486 196 E N 0.177 120.407 120.200 0.050 0.000 2.085 196 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 196 E C 2.252 178.897 176.600 0.074 0.000 0.994 196 E CA 0.931 57.362 56.400 0.052 0.000 0.801 196 E CB -0.187 29.540 29.700 0.044 0.000 0.743 196 E HN 0.626 nan 8.360 nan 0.000 0.453 197 E N 0.555 120.806 120.200 0.086 0.000 2.077 197 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 197 E C 2.300 179.016 176.600 0.193 0.000 0.989 197 E CA 0.719 57.204 56.400 0.142 0.000 0.800 197 E CB -0.112 29.677 29.700 0.147 0.000 0.746 197 E HN 0.299 nan 8.360 nan 0.000 0.452 198 L N 0.460 121.700 121.223 0.028 0.000 2.093 198 L HA -0.133 4.205 4.340 -0.002 0.000 0.208 198 L C 2.578 179.492 176.870 0.073 0.000 1.085 198 L CA 0.915 55.684 54.840 -0.119 0.000 0.755 198 L CB -0.554 41.401 42.059 -0.173 0.000 0.904 198 L HN 0.053 nan 8.230 nan 0.000 0.435 199 A N 0.433 123.300 122.820 0.080 0.000 2.042 199 A HA -0.260 4.059 4.320 -0.002 0.000 0.222 199 A C 1.810 179.456 177.584 0.103 0.000 1.167 199 A CA 2.311 54.396 52.037 0.079 0.000 0.649 199 A CB -0.801 18.232 19.000 0.055 0.000 0.809 199 A HN 0.587 nan 8.150 nan 0.000 0.457 200 N N -2.101 116.692 118.700 0.156 0.000 2.280 200 N HA 0.228 4.966 4.740 -0.002 0.000 0.192 200 N C -0.425 175.158 175.510 0.123 0.000 1.109 200 N CA -0.380 52.742 53.050 0.120 0.000 0.855 200 N CB 0.168 38.707 38.487 0.087 0.000 0.974 200 N HN 0.366 nan 8.380 nan 0.000 0.482 201 F N 1.369 121.289 119.950 -0.050 0.000 2.410 201 F HA 0.069 4.594 4.527 -0.002 0.000 0.334 201 F C 1.636 177.370 175.800 -0.110 0.000 1.134 201 F CA -0.549 57.409 58.000 -0.070 0.000 1.227 201 F CB 0.673 39.645 39.000 -0.047 0.000 1.194 201 F HN 0.033 nan 8.300 nan 0.000 0.571 202 D N 0.857 121.194 120.400 -0.105 0.000 2.149 202 D HA -0.161 4.478 4.640 -0.002 0.000 0.201 202 D C -0.467 175.471 176.300 -0.603 0.000 0.972 202 D CA 1.761 55.521 54.000 -0.401 0.000 0.835 202 D CB 0.043 40.533 40.800 -0.516 0.000 0.966 202 D HN 0.290 nan 8.370 nan 0.000 0.476 203 Y N -0.533 119.891 120.300 0.206 0.000 2.457 203 Y HA 0.464 5.013 4.550 -0.002 0.000 0.343 203 Y C -0.271 175.773 175.900 0.240 0.000 0.994 203 Y CA -0.775 57.450 58.100 0.209 0.000 1.031 203 Y CB 1.804 40.389 38.460 0.208 0.000 1.246 203 Y HN -0.314 nan 8.280 nan 0.000 0.449 204 L N 3.493 124.918 121.223 0.338 0.000 2.365 204 L HA 0.533 4.872 4.340 -0.002 0.000 0.273 204 L C -1.461 175.593 176.870 0.307 0.000 1.000 204 L CA -1.081 53.909 54.840 0.249 0.000 0.819 204 L CB 2.146 44.290 42.059 0.142 0.000 1.284 204 L HN 0.624 nan 8.230 nan 0.000 0.418 205 Y N 4.496 124.884 120.300 0.147 0.000 2.391 205 Y HA 0.765 5.313 4.550 -0.002 0.000 0.341 205 Y C -1.186 174.790 175.900 0.126 0.000 0.965 205 Y CA -0.981 57.215 58.100 0.161 0.000 1.067 205 Y CB 1.648 40.205 38.460 0.161 0.000 1.199 205 Y HN 0.460 nan 8.280 nan 0.000 0.450 206 L N 2.592 123.744 121.223 -0.119 0.000 2.568 206 L HA 0.939 5.278 4.340 -0.002 0.000 0.257 206 L C -0.846 175.946 176.870 -0.130 0.000 1.024 206 L CA -0.873 53.976 54.840 0.016 0.000 0.854 206 L CB 1.714 43.849 42.059 0.126 0.000 1.460 206 L HN 0.533 nan 8.230 nan 0.000 0.409 207 S N -0.975 114.729 115.700 0.007 0.000 2.759 207 S HA 0.698 5.167 4.470 -0.002 0.000 0.310 207 S C 0.889 175.569 174.600 0.133 0.000 1.123 207 S CA -0.181 57.956 58.200 -0.106 0.000 0.959 207 S CB 1.088 64.264 63.200 -0.039 0.000 1.172 207 S HN 1.135 nan 8.310 nan 0.000 0.539 208 G N 0.144 108.973 108.800 0.048 0.000 2.443 208 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.219 208 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.219 208 G C 1.137 176.318 174.900 0.469 0.000 1.131 208 G CA 0.597 45.966 45.100 0.448 0.000 0.775 208 G HN 0.677 nan 8.290 nan 0.000 0.547 209 I N 1.023 121.736 120.570 0.238 0.000 2.315 209 I HA -0.157 4.012 4.170 -0.002 0.000 0.248 209 I C 2.921 179.070 176.117 0.054 0.000 1.117 209 I CA 0.892 62.252 61.300 0.101 0.000 1.404 209 I CB -0.177 37.842 38.000 0.031 0.000 1.071 209 I HN 0.091 nan 8.210 nan 0.000 0.419 210 S N 1.126 116.889 115.700 0.106 0.000 2.370 210 S HA -0.162 4.306 4.470 -0.002 0.000 0.226 210 S C 1.981 176.642 174.600 0.101 0.000 1.033 210 S CA 1.374 59.633 58.200 0.099 0.000 1.011 210 S CB -0.379 62.896 63.200 0.126 0.000 0.852 210 S HN 0.353 nan 8.310 nan 0.000 0.457 211 L N 0.999 122.318 121.223 0.160 0.000 2.072 211 L HA -0.044 4.295 4.340 -0.002 0.000 0.205 211 L C 2.835 179.620 176.870 -0.143 0.000 1.079 211 L CA 1.032 55.956 54.840 0.139 0.000 0.752 211 L CB -0.763 41.514 42.059 0.363 0.000 0.906 211 L HN 0.315 nan 8.230 nan 0.000 0.436 212 A N 1.117 123.705 122.820 -0.386 0.000 1.940 212 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 212 A C 2.149 179.333 177.584 -0.666 0.000 1.176 212 A CA 1.988 53.321 52.037 -1.174 0.000 0.631 212 A CB -0.858 17.435 19.000 -1.180 0.000 0.814 212 A HN 0.595 nan 8.150 nan 0.000 0.446 213 I N -2.778 117.576 120.570 -0.361 0.000 3.291 213 I HA 0.218 4.387 4.170 -0.002 0.000 0.279 213 I C 0.062 176.027 176.117 -0.253 0.000 1.294 213 I CA 0.006 61.139 61.300 -0.278 0.000 1.428 213 I CB -0.287 37.603 38.000 -0.183 0.000 1.070 213 I HN 0.061 nan 8.210 nan 0.000 0.478 214 L N 2.032 123.127 121.223 -0.213 0.000 2.357 214 L HA 0.355 4.694 4.340 -0.002 0.000 0.273 214 L C 0.883 177.657 176.870 -0.160 0.000 1.080 214 L CA -0.678 54.058 54.840 -0.173 0.000 0.803 214 L CB 1.542 43.540 42.059 -0.101 0.000 1.174 214 L HN 0.267 nan 8.230 nan 0.000 0.443 215 S N 1.458 117.080 115.700 -0.131 0.000 2.584 215 S HA 0.184 4.653 4.470 -0.002 0.000 0.270 215 S C -1.883 172.689 174.600 -0.047 0.000 1.346 215 S CA -0.958 57.198 58.200 -0.073 0.000 1.018 215 S CB 0.828 64.007 63.200 -0.036 0.000 0.899 215 S HN 0.418 nan 8.310 nan 0.000 0.542 216 P HA -0.108 nan 4.420 nan 0.000 0.216 216 P C 1.495 178.787 177.300 -0.013 0.000 1.154 216 P CA 1.696 64.798 63.100 0.003 0.000 0.865 216 P CB -0.332 31.378 31.700 0.016 0.000 0.789 217 T N -1.220 113.321 114.554 -0.022 0.000 2.708 217 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 217 T C 1.976 176.638 174.700 -0.063 0.000 1.037 217 T CA 1.751 63.831 62.100 -0.033 0.000 1.146 217 T CB -0.886 67.966 68.868 -0.025 0.000 0.865 217 T HN 0.100 nan 8.240 nan 0.000 0.435 218 S N 1.070 116.718 115.700 -0.085 0.000 2.368 218 S HA -0.077 4.392 4.470 -0.002 0.000 0.225 218 S C 2.181 176.702 174.600 -0.132 0.000 1.030 218 S CA 0.961 59.071 58.200 -0.150 0.000 0.999 218 S CB -0.213 62.875 63.200 -0.186 0.000 0.844 218 S HN 0.446 nan 8.310 nan 0.000 0.459 219 R N 1.081 121.537 120.500 -0.073 0.000 2.091 219 R HA -0.085 4.254 4.340 -0.002 0.000 0.238 219 R C 2.252 178.532 176.300 -0.032 0.000 1.136 219 R CA 1.268 57.350 56.100 -0.030 0.000 0.959 219 R CB -0.281 30.031 30.300 0.019 0.000 0.856 219 R HN 0.378 nan 8.270 nan 0.000 0.437 220 E N 0.909 121.087 120.200 -0.036 0.000 2.072 220 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 220 E C 1.829 178.399 176.600 -0.050 0.000 0.985 220 E CA 1.175 57.556 56.400 -0.032 0.000 0.801 220 E CB -0.019 29.667 29.700 -0.024 0.000 0.750 220 E HN 0.383 nan 8.360 nan 0.000 0.452 221 K N 0.549 120.901 120.400 -0.080 0.000 2.097 221 K HA -0.124 4.194 4.320 -0.002 0.000 0.206 221 K C 2.243 178.783 176.600 -0.099 0.000 1.049 221 K CA 0.675 56.902 56.287 -0.100 0.000 0.933 221 K CB -0.209 32.198 32.500 -0.156 0.000 0.717 221 K HN 0.003 nan 8.250 nan 0.000 0.442 222 L N 1.559 122.719 121.223 -0.105 0.000 2.017 222 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 222 L C 1.914 178.777 176.870 -0.011 0.000 1.073 222 L CA 1.520 56.332 54.840 -0.045 0.000 0.745 222 L CB -0.396 41.664 42.059 0.002 0.000 0.894 222 L HN 0.088 nan 8.230 nan 0.000 0.432 223 L N -1.166 120.044 121.223 -0.022 0.000 2.083 223 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 223 L C 2.704 179.564 176.870 -0.017 0.000 1.083 223 L CA 1.468 56.295 54.840 -0.022 0.000 0.752 223 L CB -0.769 41.274 42.059 -0.026 0.000 0.899 223 L HN 0.329 nan 8.230 nan 0.000 0.433 224 S N -0.012 115.675 115.700 -0.022 0.000 2.368 224 S HA -0.183 4.286 4.470 -0.002 0.000 0.225 224 S C 1.906 176.501 174.600 -0.008 0.000 1.030 224 S CA 1.373 59.562 58.200 -0.017 0.000 0.999 224 S CB -0.228 62.957 63.200 -0.025 0.000 0.844 224 S HN 0.324 nan 8.310 nan 0.000 0.459 225 L N 1.693 122.913 121.223 -0.005 0.000 2.046 225 L HA 0.038 4.377 4.340 -0.002 0.000 0.208 225 L C 1.964 178.849 176.870 0.025 0.000 1.077 225 L CA 1.708 56.557 54.840 0.015 0.000 0.747 225 L CB -0.660 41.419 42.059 0.034 0.000 0.896 225 L HN 0.365 nan 8.230 nan 0.000 0.432 226 L N -0.872 120.365 121.223 0.022 0.000 2.046 226 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 226 L C 2.779 179.659 176.870 0.016 0.000 1.077 226 L CA 1.331 56.186 54.840 0.025 0.000 0.747 226 L CB -0.622 41.443 42.059 0.010 0.000 0.896 226 L HN 0.227 nan 8.230 nan 0.000 0.432 227 R N 0.248 120.751 120.500 0.005 0.000 2.083 227 R HA -0.179 4.160 4.340 -0.002 0.000 0.237 227 R C 2.243 178.548 176.300 0.008 0.000 1.137 227 R CA 1.638 57.740 56.100 0.003 0.000 0.951 227 R CB -0.297 30.000 30.300 -0.004 0.000 0.851 227 R HN 0.447 nan 8.270 nan 0.000 0.434 228 E N -0.016 120.190 120.200 0.011 0.000 2.077 228 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 228 E C 2.201 178.814 176.600 0.021 0.000 0.989 228 E CA 1.350 57.758 56.400 0.014 0.000 0.800 228 E CB -0.290 29.419 29.700 0.015 0.000 0.746 228 E HN 0.352 nan 8.360 nan 0.000 0.452 229 C N 1.131 120.449 119.300 0.030 0.000 2.413 229 C HA -0.129 4.329 4.460 -0.002 0.000 0.276 229 C C 2.610 177.616 174.990 0.027 0.000 1.236 229 C CA 0.994 60.035 59.018 0.039 0.000 1.735 229 C CB -0.759 27.015 27.740 0.056 0.000 2.031 229 C HN 0.336 nan 8.230 nan 0.000 0.474 230 R N 0.688 121.203 120.500 0.024 0.000 2.075 230 R HA -0.031 4.308 4.340 -0.002 0.000 0.232 230 R C 2.502 178.809 176.300 0.011 0.000 1.126 230 R CA 1.480 57.591 56.100 0.019 0.000 0.963 230 R CB -0.574 29.738 30.300 0.019 0.000 0.858 230 R HN 0.611 nan 8.270 nan 0.000 0.435 231 A N 1.587 124.412 122.820 0.009 0.000 1.978 231 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 231 A C 1.732 179.319 177.584 0.004 0.000 1.170 231 A CA 1.314 53.354 52.037 0.006 0.000 0.636 231 A CB -0.218 18.785 19.000 0.005 0.000 0.810 231 A HN 0.174 nan 8.150 nan 0.000 0.448 232 K N -1.647 118.757 120.400 0.006 0.000 2.487 232 K HA 0.142 4.460 4.320 -0.002 0.000 0.192 232 K C 1.066 177.662 176.600 -0.008 0.000 1.027 232 K CA 0.581 56.869 56.287 0.002 0.000 1.054 232 K CB -0.051 32.454 32.500 0.009 0.000 0.824 232 K HN 0.705 nan 8.250 nan 0.000 0.510 233 G N 0.995 109.791 108.800 -0.008 0.000 2.159 233 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.227 233 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.227 233 G C 0.386 175.262 174.900 -0.040 0.000 0.986 233 G CA -0.220 44.869 45.100 -0.019 0.000 0.651 233 G HN 0.477 nan 8.290 nan 0.000 0.523 234 G N -0.215 108.566 108.800 -0.031 0.000 2.606 234 G HA2 0.508 4.467 3.960 -0.002 0.000 0.252 234 G HA3 0.508 4.467 3.960 -0.002 0.000 0.252 234 G C -0.067 174.830 174.900 -0.006 0.000 1.206 234 G CA -0.217 44.853 45.100 -0.051 0.000 0.861 234 G HN 0.308 nan 8.290 nan 0.000 0.561 235 K N 0.051 120.464 120.400 0.020 0.000 2.259 235 K HA 0.484 4.803 4.320 -0.002 0.000 0.252 235 K C -1.090 175.636 176.600 0.210 0.000 0.936 235 K CA -0.720 55.653 56.287 0.144 0.000 0.810 235 K CB 2.659 35.315 32.500 0.260 0.000 1.143 235 K HN 0.200 nan 8.250 nan 0.000 0.427 236 V N 4.206 124.215 119.914 0.157 0.000 2.435 236 V HA 0.477 4.596 4.120 -0.002 0.000 0.290 236 V C -0.135 176.047 176.094 0.148 0.000 1.030 236 V CA -0.796 61.592 62.300 0.146 0.000 0.881 236 V CB 1.413 33.282 31.823 0.077 0.000 0.983 236 V HN 0.585 nan 8.190 nan 0.000 0.445 237 I N 5.207 125.880 120.570 0.171 0.000 2.465 237 I HA 0.494 4.663 4.170 -0.002 0.000 0.291 237 I C -1.147 174.982 176.117 0.020 0.000 1.014 237 I CA -0.432 60.952 61.300 0.141 0.000 1.093 237 I CB 1.839 40.039 38.000 0.334 0.000 1.267 237 I HN 0.505 nan 8.210 nan 0.000 0.431 238 F N 5.928 125.769 119.950 -0.181 0.000 2.540 238 F HA 0.471 4.997 4.527 -0.002 0.000 0.317 238 F C -0.878 174.822 175.800 -0.167 0.000 1.104 238 F CA -0.841 57.008 58.000 -0.252 0.000 0.913 238 F CB 1.519 40.406 39.000 -0.188 0.000 1.170 238 F HN 0.385 nan 8.300 nan 0.000 0.450 239 D N 4.627 124.537 120.400 -0.817 0.000 2.303 239 D HA 0.125 4.764 4.640 -0.002 0.000 0.236 239 D C 0.269 175.928 176.300 -1.068 0.000 1.068 239 D CA -0.267 53.376 54.000 -0.595 0.000 0.830 239 D CB 1.120 41.755 40.800 -0.274 0.000 1.109 239 D HN 0.720 nan 8.370 nan 0.000 0.496 240 N N 3.351 121.605 118.700 -0.743 0.000 2.515 240 N HA -0.128 4.611 4.740 -0.002 0.000 0.191 240 N C 0.188 175.661 175.510 -0.061 0.000 1.182 240 N CA -0.303 52.409 53.050 -0.563 0.000 0.879 240 N CB -0.436 38.024 38.487 -0.045 0.000 0.984 240 N HN 0.224 nan 8.380 nan 0.000 0.453 241 N N 1.390 120.036 118.700 -0.091 0.000 2.068 241 N HA -0.235 4.503 4.740 -0.002 0.000 0.290 241 N C -1.397 174.255 175.510 0.237 0.000 1.372 241 N CA 0.336 53.420 53.050 0.056 0.000 0.863 241 N CB -0.540 37.949 38.487 0.003 0.000 1.174 241 N HN 0.336 nan 8.380 nan 0.000 0.494 242 Y N 5.097 125.444 120.300 0.078 0.000 2.353 242 Y HA 0.449 4.998 4.550 -0.002 0.000 0.340 242 Y C -0.400 175.528 175.900 0.047 0.000 0.972 242 Y CA -1.099 57.056 58.100 0.091 0.000 1.157 242 Y CB 0.673 39.112 38.460 -0.035 0.000 1.157 242 Y HN 0.325 nan 8.280 nan 0.000 0.495 243 R N 8.648 129.112 120.500 -0.061 0.000 2.363 243 R HA 0.245 4.584 4.340 -0.002 0.000 0.297 243 R C -2.222 173.935 176.300 -0.238 0.000 1.208 243 R CA -1.826 54.130 56.100 -0.240 0.000 1.121 243 R CB 1.158 31.372 30.300 -0.144 0.000 1.124 243 R HN 0.502 nan 8.270 nan 0.000 0.561 244 P HA -0.140 nan 4.420 nan 0.000 0.219 244 P C 0.787 178.049 177.300 -0.064 0.000 1.146 244 P CA 0.867 63.764 63.100 -0.339 0.000 0.808 244 P CB 0.355 31.785 31.700 -0.450 0.000 0.779 245 R N -0.234 120.181 120.500 -0.141 0.000 2.193 245 R HA -0.002 4.337 4.340 -0.002 0.000 0.229 245 R C 2.190 178.414 176.300 -0.127 0.000 1.110 245 R CA 0.831 56.855 56.100 -0.126 0.000 0.988 245 R CB -1.082 29.114 30.300 -0.174 0.000 0.871 245 R HN 0.363 nan 8.270 nan 0.000 0.458 246 L N -1.409 119.729 121.223 -0.142 0.000 2.558 246 L HA 0.080 4.419 4.340 -0.002 0.000 0.225 246 L C 0.215 176.871 176.870 -0.356 0.000 1.128 246 L CA 0.067 54.736 54.840 -0.284 0.000 0.868 246 L CB -0.052 41.772 42.059 -0.393 0.000 1.006 246 L HN 0.058 nan 8.230 nan 0.000 0.454 247 W N -1.703 119.550 121.300 -0.078 0.000 2.639 247 W HA 0.504 5.163 4.660 -0.002 0.000 0.347 247 W C 1.044 177.535 176.519 -0.047 0.000 1.067 247 W CA -0.541 56.779 57.345 -0.042 0.000 1.218 247 W CB 1.418 30.868 29.460 -0.015 0.000 1.393 247 W HN -0.275 nan 8.180 nan 0.000 0.557 248 A N 1.222 124.179 122.820 0.228 0.000 1.929 248 A HA 0.128 4.446 4.320 -0.002 0.000 0.216 248 A C 0.660 178.302 177.584 0.096 0.000 1.176 248 A CA 1.712 53.818 52.037 0.115 0.000 0.628 248 A CB -0.499 18.556 19.000 0.092 0.000 0.816 248 A HN 0.582 nan 8.150 nan 0.000 0.444 249 S N -3.096 112.674 115.700 0.117 0.000 2.587 249 S HA 0.414 4.883 4.470 -0.002 0.000 0.269 249 S C 0.161 174.740 174.600 -0.035 0.000 1.154 249 S CA -0.035 58.183 58.200 0.031 0.000 0.824 249 S CB 1.343 64.545 63.200 0.003 0.000 1.118 249 S HN 0.232 nan 8.310 nan 0.000 0.462 250 K N 0.501 120.844 120.400 -0.096 0.000 2.057 250 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 250 K C 1.316 177.726 176.600 -0.317 0.000 1.049 250 K CA 2.085 58.235 56.287 -0.228 0.000 0.931 250 K CB -0.368 32.014 32.500 -0.196 0.000 0.714 250 K HN 0.637 nan 8.250 nan 0.000 0.440 251 E N 0.892 120.975 120.200 -0.195 0.000 2.097 251 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 251 E C 1.790 178.289 176.600 -0.169 0.000 1.000 251 E CA 1.620 57.919 56.400 -0.168 0.000 0.804 251 E CB -0.128 29.523 29.700 -0.082 0.000 0.740 251 E HN 0.478 nan 8.360 nan 0.000 0.454 252 E N 0.002 120.134 120.200 -0.112 0.000 2.072 252 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 252 E C 1.628 178.101 176.600 -0.212 0.000 0.985 252 E CA 1.697 58.076 56.400 -0.035 0.000 0.801 252 E CB -0.003 29.779 29.700 0.137 0.000 0.750 252 E HN 0.231 nan 8.360 nan 0.000 0.452 253 T N 1.194 115.409 114.554 -0.564 0.000 2.684 253 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 253 T C 1.892 176.046 174.700 -0.910 0.000 1.036 253 T CA 1.661 62.986 62.100 -1.291 0.000 1.148 253 T CB -0.324 67.571 68.868 -1.623 0.000 0.863 253 T HN 0.287 nan 8.240 nan 0.000 0.436 254 Q N 0.811 120.129 119.800 -0.804 0.000 2.077 254 Q HA -0.222 4.117 4.340 -0.002 0.000 0.206 254 Q C 2.628 178.571 176.000 -0.095 0.000 0.989 254 Q CA 1.693 57.102 55.803 -0.658 0.000 0.853 254 Q CB -0.269 28.073 28.738 -0.660 0.000 0.907 254 Q HN 0.624 nan 8.270 nan 0.000 0.418 255 Q N -0.329 119.418 119.800 -0.088 0.000 2.061 255 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 255 Q C 2.202 178.234 176.000 0.053 0.000 0.984 255 Q CA 1.603 57.417 55.803 0.018 0.000 0.846 255 Q CB 0.002 28.746 28.738 0.009 0.000 0.902 255 Q HN 0.219 nan 8.270 nan 0.000 0.421 256 V N -0.325 119.617 119.914 0.046 0.000 2.453 256 V HA -0.222 3.896 4.120 -0.002 0.000 0.247 256 V C 1.728 177.913 176.094 0.152 0.000 1.048 256 V CA 1.418 63.797 62.300 0.131 0.000 1.049 256 V CB -0.590 31.408 31.823 0.292 0.000 0.672 256 V HN 0.329 nan 8.190 nan 0.000 0.457 257 Y N 0.651 120.894 120.300 -0.095 0.000 2.145 257 Y HA -0.256 4.293 4.550 -0.002 0.000 0.286 257 Y C 2.733 178.628 175.900 -0.007 0.000 1.145 257 Y CA 1.583 59.659 58.100 -0.039 0.000 1.148 257 Y CB -0.853 37.664 38.460 0.095 0.000 0.981 257 Y HN 0.275 nan 8.280 nan 0.000 0.507 258 Q N 0.530 120.477 119.800 0.245 0.000 2.077 258 Q HA -0.207 4.132 4.340 -0.002 0.000 0.206 258 Q C 0.647 176.653 176.000 0.011 0.000 0.989 258 Q CA 1.315 57.189 55.803 0.117 0.000 0.853 258 Q CB -0.071 28.744 28.738 0.127 0.000 0.907 258 Q HN 0.549 nan 8.270 nan 0.000 0.418 262 E N 0.117 120.267 120.200 -0.084 0.000 2.409 262 E HA -0.069 4.280 4.350 -0.002 0.000 0.198 262 E C 1.068 177.637 176.600 -0.051 0.000 1.024 262 E CA 0.990 57.357 56.400 -0.055 0.000 0.861 262 E CB 0.093 29.767 29.700 -0.043 0.000 0.788 262 E HN 0.472 nan 8.360 nan 0.000 0.521 263 C N 0.367 119.623 119.300 -0.072 0.000 3.125 263 C HA 0.221 4.680 4.460 -0.002 0.000 0.284 263 C C 0.414 175.378 174.990 -0.044 0.000 1.386 263 C CA -0.368 58.617 59.018 -0.055 0.000 1.763 263 C CB -0.261 27.437 27.740 -0.070 0.000 2.377 263 C HN 0.101 nan 8.230 nan 0.000 0.620 264 T N 0.650 115.177 114.554 -0.045 0.000 2.829 264 T HA 0.238 4.587 4.350 -0.002 0.000 0.280 264 T C 0.266 174.972 174.700 0.010 0.000 0.999 264 T CA -0.155 61.934 62.100 -0.018 0.000 0.983 264 T CB 1.631 70.479 68.868 -0.034 0.000 0.968 264 T HN 0.228 nan 8.240 nan 0.000 0.446 265 D N 1.504 121.925 120.400 0.036 0.000 2.323 265 D HA 0.196 4.835 4.640 -0.002 0.000 0.218 265 D C 0.371 176.685 176.300 0.023 0.000 0.973 265 D CA 0.739 54.767 54.000 0.046 0.000 0.890 265 D CB 0.862 41.711 40.800 0.082 0.000 1.011 265 D HN 0.403 nan 8.370 nan 0.000 0.499 266 I N 0.898 121.468 120.570 -0.000 0.000 2.466 266 I HA 0.408 4.576 4.170 -0.002 0.000 0.289 266 I C -0.895 175.115 176.117 -0.177 0.000 1.026 266 I CA -0.777 60.453 61.300 -0.115 0.000 1.078 266 I CB 2.327 40.246 38.000 -0.134 0.000 1.249 266 I HN -0.204 nan 8.210 nan 0.000 0.429 267 A N 6.329 129.001 122.820 -0.247 0.000 2.330 267 A HA 0.761 5.080 4.320 -0.002 0.000 0.313 267 A C -1.179 176.206 177.584 -0.332 0.000 1.124 267 A CA -0.327 51.613 52.037 -0.162 0.000 0.774 267 A CB 0.483 19.458 19.000 -0.041 0.000 1.198 267 A HN 0.506 nan 8.150 nan 0.000 0.465 268 F N 2.475 122.346 119.950 -0.132 0.000 2.390 268 F HA 0.428 4.953 4.527 -0.002 0.000 0.361 268 F C 0.107 175.804 175.800 -0.171 0.000 1.124 268 F CA -0.149 57.755 58.000 -0.159 0.000 1.149 268 F CB 1.166 40.092 39.000 -0.123 0.000 1.160 268 F HN 0.336 nan 8.300 nan 0.000 0.501 269 L N 4.078 125.309 121.223 0.013 0.000 2.294 269 L HA 0.346 4.685 4.340 -0.002 0.000 0.283 269 L C -0.025 176.833 176.870 -0.020 0.000 1.015 269 L CA -0.583 54.253 54.840 -0.007 0.000 0.831 269 L CB 1.383 43.433 42.059 -0.015 0.000 1.217 269 L HN 0.503 nan 8.230 nan 0.000 0.420 270 T N 3.612 118.155 114.554 -0.019 0.000 2.799 270 T HA 0.027 4.376 4.350 -0.002 0.000 0.296 270 T C 1.099 175.796 174.700 -0.005 0.000 0.947 270 T CA -0.241 61.838 62.100 -0.035 0.000 1.141 270 T CB 1.223 70.076 68.868 -0.026 0.000 0.891 270 T HN 0.383 nan 8.240 nan 0.000 0.533 271 L N 3.602 124.813 121.223 -0.020 0.000 2.083 271 L HA -0.054 4.285 4.340 -0.002 0.000 0.209 271 L C 1.803 178.684 176.870 0.018 0.000 1.083 271 L CA 1.878 56.718 54.840 -0.000 0.000 0.752 271 L CB -0.403 41.648 42.059 -0.013 0.000 0.899 271 L HN 0.535 nan 8.230 nan 0.000 0.433 272 D N -0.496 119.913 120.400 0.014 0.000 2.178 272 D HA -0.158 4.481 4.640 -0.002 0.000 0.202 272 D C 1.710 178.043 176.300 0.055 0.000 0.974 272 D CA 1.146 55.162 54.000 0.027 0.000 0.841 272 D CB -0.156 40.654 40.800 0.017 0.000 0.953 272 D HN 0.388 nan 8.370 nan 0.000 0.478 273 D N 0.596 121.039 120.400 0.070 0.000 2.117 273 D HA -0.102 4.537 4.640 -0.002 0.000 0.198 273 D C 1.986 178.318 176.300 0.052 0.000 0.982 273 D CA 0.709 54.781 54.000 0.120 0.000 0.828 273 D CB -0.062 40.825 40.800 0.145 0.000 0.967 273 D HN 0.166 nan 8.370 nan 0.000 0.464 274 E N 0.806 121.054 120.200 0.080 0.000 2.077 274 E HA -0.138 4.210 4.350 -0.002 0.000 0.193 274 E C 1.590 178.264 176.600 0.124 0.000 0.989 274 E CA 0.811 57.307 56.400 0.159 0.000 0.800 274 E CB -0.208 29.582 29.700 0.150 0.000 0.746 274 E HN 0.320 nan 8.360 nan 0.000 0.452 275 D N 0.639 121.082 120.400 0.071 0.000 2.123 275 D HA -0.124 4.515 4.640 -0.002 0.000 0.196 275 D C 1.823 178.137 176.300 0.023 0.000 0.992 275 D CA 1.547 55.578 54.000 0.051 0.000 0.833 275 D CB -0.233 40.588 40.800 0.036 0.000 0.954 275 D HN 0.167 nan 8.370 nan 0.000 0.455 276 A N 0.299 123.133 122.820 0.023 0.000 1.897 276 A HA -0.089 4.229 4.320 -0.002 0.000 0.215 276 A C 2.103 179.632 177.584 -0.092 0.000 1.181 276 A CA 0.863 52.926 52.037 0.043 0.000 0.620 276 A CB -0.569 18.540 19.000 0.181 0.000 0.821 276 A HN 0.233 nan 8.150 nan 0.000 0.443 277 L N -2.131 118.855 121.223 -0.395 0.000 2.072 277 L HA 0.046 4.385 4.340 -0.002 0.000 0.205 277 L C 1.692 178.090 176.870 -0.788 0.000 1.079 277 L CA 1.660 55.934 54.840 -0.944 0.000 0.752 277 L CB -0.558 40.560 42.059 -1.569 0.000 0.906 277 L HN 0.582 nan 8.230 nan 0.000 0.436 278 W N -0.313 120.852 121.300 -0.225 0.000 3.127 278 W HA 0.592 5.251 4.660 -0.002 0.000 0.344 278 W C 0.894 177.353 176.519 -0.101 0.000 1.151 278 W CA 0.208 57.458 57.345 -0.158 0.000 1.765 278 W CB -0.021 29.358 29.460 -0.134 0.000 1.085 278 W HN 0.287 nan 8.180 nan 0.000 0.596 279 G N 1.580 110.431 108.800 0.085 0.000 2.719 279 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.686 279 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.686 279 G C -0.650 174.287 174.900 0.063 0.000 1.201 279 G CA -1.057 44.078 45.100 0.057 0.000 0.768 279 G HN 0.075 nan 8.290 nan 0.000 0.629 280 Q N 0.554 120.376 119.800 0.036 0.000 2.274 280 Q HA 0.381 4.720 4.340 -0.002 0.000 0.280 280 Q C -0.086 175.928 176.000 0.022 0.000 1.047 280 Q CA 0.310 56.130 55.803 0.028 0.000 0.907 280 Q CB 0.324 29.072 28.738 0.017 0.000 1.171 280 Q HN 0.503 nan 8.270 nan 0.000 0.381 281 Q N 3.563 123.373 119.800 0.017 0.000 2.416 281 Q HA 0.487 4.826 4.340 -0.002 0.000 0.281 281 Q C -2.465 173.532 176.000 -0.005 0.000 1.067 281 Q CA -2.076 53.728 55.803 0.001 0.000 0.809 281 Q CB 1.484 30.215 28.738 -0.012 0.000 1.418 281 Q HN 0.587 nan 8.270 nan 0.000 0.411 282 P HA -0.003 nan 4.420 nan 0.000 0.266 282 P C 0.925 178.216 177.300 -0.016 0.000 1.195 282 P CA -0.048 63.046 63.100 -0.010 0.000 0.768 282 P CB 0.678 32.371 31.700 -0.011 0.000 0.838 283 V N 2.563 122.469 119.914 -0.013 0.000 2.469 283 V HA -0.282 3.837 4.120 -0.002 0.000 0.251 283 V C 1.682 177.761 176.094 -0.025 0.000 1.064 283 V CA 2.139 64.428 62.300 -0.019 0.000 1.066 283 V CB -0.796 31.020 31.823 -0.012 0.000 0.667 283 V HN 0.520 nan 8.190 nan 0.000 0.461 284 E N -0.031 120.159 120.200 -0.016 0.000 2.153 284 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 284 E C 1.876 178.461 176.600 -0.025 0.000 0.988 284 E CA 1.542 57.934 56.400 -0.013 0.000 0.811 284 E CB -0.250 29.448 29.700 -0.004 0.000 0.746 284 E HN 0.648 nan 8.360 nan 0.000 0.466 285 D N -0.540 119.839 120.400 -0.036 0.000 2.162 285 D HA -0.053 4.586 4.640 -0.002 0.000 0.203 285 D C 1.943 178.191 176.300 -0.088 0.000 0.967 285 D CA 0.495 54.462 54.000 -0.054 0.000 0.840 285 D CB -0.122 40.647 40.800 -0.053 0.000 0.972 285 D HN 0.017 nan 8.370 nan 0.000 0.482 286 V N 1.393 121.256 119.914 -0.085 0.000 2.287 286 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 286 V C 2.508 178.521 176.094 -0.135 0.000 1.053 286 V CA 1.247 63.480 62.300 -0.112 0.000 1.027 286 V CB -0.388 31.393 31.823 -0.070 0.000 0.646 286 V HN 0.178 nan 8.190 nan 0.000 0.447 287 I N 0.258 120.760 120.570 -0.115 0.000 2.142 287 I HA -0.265 3.904 4.170 -0.002 0.000 0.240 287 I C 2.704 178.723 176.117 -0.164 0.000 1.078 287 I CA 1.650 62.851 61.300 -0.165 0.000 1.343 287 I CB -0.669 37.279 38.000 -0.087 0.000 1.046 287 I HN 0.291 nan 8.210 nan 0.000 0.405 288 A N 1.621 124.415 122.820 -0.043 0.000 1.883 288 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 288 A C 2.400 179.966 177.584 -0.030 0.000 1.186 288 A CA 2.237 54.286 52.037 0.020 0.000 0.624 288 A CB -0.817 18.186 19.000 0.005 0.000 0.822 288 A HN 0.551 nan 8.150 nan 0.000 0.444 289 R N -1.181 119.258 120.500 -0.103 0.000 2.148 289 R HA -0.064 4.275 4.340 -0.002 0.000 0.227 289 R C 1.616 177.826 176.300 -0.150 0.000 1.103 289 R CA 1.882 57.895 56.100 -0.144 0.000 0.983 289 R CB -1.053 29.111 30.300 -0.228 0.000 0.874 289 R HN 0.347 nan 8.270 nan 0.000 0.451 290 T N 0.441 114.893 114.554 -0.170 0.000 2.896 290 T HA -0.023 4.326 4.350 -0.002 0.000 0.263 290 T C 1.354 175.981 174.700 -0.121 0.000 1.050 290 T CA 1.336 63.333 62.100 -0.172 0.000 1.140 290 T CB -0.276 68.464 68.868 -0.214 0.000 0.877 290 T HN 0.508 nan 8.240 nan 0.000 0.457 291 H N 0.998 120.030 119.070 -0.064 0.000 2.353 291 H HA -0.022 4.533 4.556 -0.002 0.000 0.300 291 H C 2.419 177.716 175.328 -0.053 0.000 1.090 291 H CA 1.256 57.274 56.048 -0.050 0.000 1.327 291 H CB -0.020 29.716 29.762 -0.043 0.000 1.383 291 H HN 0.247 nan 8.280 nan 0.000 0.508 292 N N 0.032 118.770 118.700 0.064 0.000 2.205 292 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 292 N C 1.764 177.262 175.510 -0.020 0.000 1.015 292 N CA 0.984 54.036 53.050 0.004 0.000 0.862 292 N CB -0.034 38.434 38.487 -0.032 0.000 0.986 292 N HN 0.346 nan 8.380 nan 0.000 0.429 293 A N -0.900 121.897 122.820 -0.039 0.000 2.168 293 A HA 0.286 4.604 4.320 -0.002 0.000 0.215 293 A C 1.604 179.173 177.584 -0.024 0.000 1.152 293 A CA 1.267 53.276 52.037 -0.046 0.000 0.716 293 A CB -0.234 18.723 19.000 -0.071 0.000 0.794 293 A HN 0.390 nan 8.150 nan 0.000 0.465 294 G N -2.511 106.289 108.800 0.001 0.000 2.227 294 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.168 294 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.168 294 G C 0.057 174.977 174.900 0.034 0.000 1.006 294 G CA -0.101 45.006 45.100 0.012 0.000 0.684 294 G HN 0.638 nan 8.290 nan 0.000 0.489 295 V N 2.012 121.951 119.914 0.041 0.000 2.508 295 V HA 0.287 4.406 4.120 -0.002 0.000 0.281 295 V C 1.722 177.906 176.094 0.150 0.000 1.041 295 V CA 1.058 63.386 62.300 0.047 0.000 1.016 295 V CB 1.483 33.295 31.823 -0.019 0.000 0.984 295 V HN 0.428 nan 8.190 nan 0.000 0.478 296 K N 3.663 124.128 120.400 0.107 0.000 2.076 296 K HA -0.009 4.310 4.320 -0.002 0.000 0.204 296 K C 0.826 177.533 176.600 0.177 0.000 1.051 296 K CA 1.040 57.403 56.287 0.125 0.000 0.949 296 K CB 0.300 32.837 32.500 0.063 0.000 0.726 296 K HN 0.774 nan 8.250 nan 0.000 0.443 297 E N 0.801 121.055 120.200 0.089 0.000 2.185 297 E HA 0.228 4.576 4.350 -0.002 0.000 0.261 297 E C -1.763 174.792 176.600 -0.076 0.000 0.879 297 E CA -0.710 55.719 56.400 0.049 0.000 0.756 297 E CB 1.751 31.467 29.700 0.026 0.000 1.152 297 E HN -0.073 nan 8.360 nan 0.000 0.416 298 V N 5.024 124.878 119.914 -0.100 0.000 2.417 298 V HA 0.370 4.489 4.120 -0.002 0.000 0.291 298 V C -0.492 175.491 176.094 -0.184 0.000 1.024 298 V CA -0.780 61.392 62.300 -0.213 0.000 0.861 298 V CB 1.655 33.271 31.823 -0.345 0.000 0.985 298 V HN 0.521 nan 8.190 nan 0.000 0.436 299 V N 5.876 125.634 119.914 -0.259 0.000 2.376 299 V HA 0.419 4.538 4.120 -0.002 0.000 0.287 299 V C -0.255 175.767 176.094 -0.119 0.000 1.015 299 V CA -0.555 61.608 62.300 -0.229 0.000 0.834 299 V CB 1.920 33.435 31.823 -0.515 0.000 1.001 299 V HN 0.613 nan 8.190 nan 0.000 0.428 300 V N 5.641 125.507 119.914 -0.079 0.000 2.370 300 V HA 0.412 4.530 4.120 -0.002 0.000 0.283 300 V C 0.151 176.169 176.094 -0.127 0.000 1.023 300 V CA -0.871 61.382 62.300 -0.078 0.000 0.857 300 V CB 1.444 33.233 31.823 -0.055 0.000 0.985 300 V HN 0.766 nan 8.190 nan 0.000 0.443 301 K N 4.872 125.160 120.400 -0.186 0.000 2.234 301 K HA 0.532 4.851 4.320 -0.002 0.000 0.277 301 K C 0.138 176.632 176.600 -0.177 0.000 1.038 301 K CA -0.470 55.614 56.287 -0.337 0.000 0.888 301 K CB 1.532 33.760 32.500 -0.454 0.000 1.091 301 K HN 0.510 nan 8.250 nan 0.000 0.467 302 R N 2.241 122.660 120.500 -0.135 0.000 2.700 302 R HA 0.132 4.471 4.340 -0.002 0.000 0.399 302 R C 0.757 177.034 176.300 -0.038 0.000 1.115 302 R CA 0.006 56.072 56.100 -0.058 0.000 1.058 302 R CB 0.821 31.107 30.300 -0.024 0.000 1.389 302 R HN 1.055 nan 8.270 nan 0.000 0.582 303 G N 1.715 110.479 108.800 -0.060 0.000 2.646 303 G HA2 -0.501 3.458 3.960 -0.002 0.000 0.324 303 G HA3 -0.501 3.458 3.960 -0.002 0.000 0.324 303 G C 0.952 175.856 174.900 0.007 0.000 1.195 303 G CA 0.651 45.735 45.100 -0.026 0.000 0.976 303 G HN 0.420 nan 8.290 nan 0.000 0.546 304 A N 0.177 122.999 122.820 0.004 0.000 2.119 304 A HA 0.392 4.710 4.320 -0.002 0.000 0.216 304 A C 1.126 178.707 177.584 -0.005 0.000 1.152 304 A CA 1.799 53.837 52.037 0.002 0.000 0.708 304 A CB -0.315 18.683 19.000 -0.003 0.000 0.805 304 A HN 0.678 nan 8.150 nan 0.000 0.460 305 D N 0.060 120.462 120.400 0.003 0.000 2.377 305 D HA 0.369 5.008 4.640 -0.002 0.000 0.245 305 D C 0.810 177.133 176.300 0.038 0.000 1.196 305 D CA 0.706 54.711 54.000 0.009 0.000 0.962 305 D CB 0.766 41.570 40.800 0.007 0.000 1.127 305 D HN 0.341 nan 8.370 nan 0.000 0.471 306 S N 0.048 115.776 115.700 0.047 0.000 2.584 306 S HA 0.056 4.525 4.470 -0.002 0.000 0.270 306 S C 0.219 174.913 174.600 0.157 0.000 1.346 306 S CA -1.013 57.254 58.200 0.112 0.000 1.018 306 S CB 0.715 63.969 63.200 0.090 0.000 0.899 306 S HN 0.574 nan 8.310 nan 0.000 0.542 307 C N 3.822 123.299 119.300 0.294 0.000 2.514 307 C HA 0.522 4.980 4.460 -0.002 0.000 0.392 307 C C -0.148 174.927 174.990 0.142 0.000 1.294 307 C CA -0.788 58.328 59.018 0.164 0.000 1.957 307 C CB -1.751 26.122 27.740 0.222 0.000 2.541 307 C HN 0.783 nan 8.230 nan 0.000 0.569 308 L N 6.994 128.260 121.223 0.073 0.000 2.287 308 L HA 0.562 4.901 4.340 -0.002 0.000 0.287 308 L C -0.408 176.501 176.870 0.064 0.000 1.022 308 L CA -0.522 54.359 54.840 0.069 0.000 0.814 308 L CB 1.451 43.530 42.059 0.034 0.000 1.217 308 L HN 0.401 nan 8.230 nan 0.000 0.420 309 V N 2.153 122.126 119.914 0.098 0.000 2.357 309 V HA 0.289 4.408 4.120 -0.002 0.000 0.284 309 V C 0.104 176.251 176.094 0.088 0.000 1.018 309 V CA -0.339 62.019 62.300 0.096 0.000 0.841 309 V CB 1.625 33.557 31.823 0.182 0.000 0.991 309 V HN 0.785 nan 8.190 nan 0.000 0.437 310 S N 6.424 122.169 115.700 0.075 0.000 2.498 310 S HA 0.660 5.129 4.470 -0.002 0.000 0.324 310 S C -0.615 174.118 174.600 0.222 0.000 1.071 310 S CA -0.499 57.788 58.200 0.145 0.000 1.113 310 S CB 0.209 63.520 63.200 0.185 0.000 0.976 310 S HN 0.551 nan 8.310 nan 0.000 0.462 311 I N 4.337 124.997 120.570 0.150 0.000 2.336 311 I HA 0.412 4.581 4.170 -0.002 0.000 0.292 311 I C 0.765 176.869 176.117 -0.023 0.000 0.991 311 I CA -0.786 60.579 61.300 0.109 0.000 1.227 311 I CB 1.470 39.510 38.000 0.066 0.000 1.366 311 I HN 0.730 nan 8.210 nan 0.000 0.466 312 A N 4.690 127.405 122.820 -0.176 0.000 2.567 312 A HA 0.372 4.690 4.320 -0.002 0.000 0.240 312 A C 1.366 178.837 177.584 -0.187 0.000 1.053 312 A CA 0.816 52.600 52.037 -0.423 0.000 0.755 312 A CB -0.440 18.318 19.000 -0.403 0.000 0.978 312 A HN 1.289 nan 8.150 nan 0.000 0.507 313 G N 1.681 110.377 108.800 -0.172 0.000 2.205 313 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.261 313 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.261 313 G C -0.021 174.848 174.900 -0.052 0.000 0.980 313 G CA 0.701 45.748 45.100 -0.090 0.000 0.632 313 G HN 0.938 nan 8.290 nan 0.000 0.533 314 E N -0.018 120.157 120.200 -0.043 0.000 2.299 314 E HA 0.692 5.041 4.350 -0.002 0.000 0.265 314 E C 0.400 177.003 176.600 0.005 0.000 0.911 314 E CA -0.526 55.868 56.400 -0.010 0.000 0.789 314 E CB 1.774 31.478 29.700 0.005 0.000 1.246 314 E HN 0.642 nan 8.360 nan 0.000 0.427 315 A N 1.527 124.354 122.820 0.013 0.000 2.466 315 A HA 0.151 4.470 4.320 -0.002 0.000 0.238 315 A C -0.135 177.471 177.584 0.036 0.000 1.074 315 A CA -0.345 51.704 52.037 0.021 0.000 0.774 315 A CB 0.112 19.123 19.000 0.019 0.000 1.015 315 A HN 0.502 nan 8.150 nan 0.000 0.498 316 L N 2.384 123.632 121.223 0.041 0.000 2.485 316 L HA 0.306 4.644 4.340 -0.002 0.000 0.275 316 L C -0.032 176.872 176.870 0.057 0.000 1.207 316 L CA 0.792 55.665 54.840 0.054 0.000 0.855 316 L CB 0.621 42.709 42.059 0.048 0.000 1.114 316 L HN 0.412 nan 8.230 nan 0.000 0.485 317 V N 4.182 124.140 119.914 0.072 0.000 2.483 317 V HA 0.427 4.546 4.120 -0.002 0.000 0.295 317 V C -0.683 175.467 176.094 0.094 0.000 1.035 317 V CA -0.604 61.745 62.300 0.082 0.000 0.896 317 V CB 1.627 33.508 31.823 0.097 0.000 0.986 317 V HN 0.794 nan 8.190 nan 0.000 0.447 318 D N 3.739 124.194 120.400 0.092 0.000 2.575 318 D HA 0.447 5.085 4.640 -0.002 0.000 0.250 318 D C -1.346 175.024 176.300 0.118 0.000 1.279 318 D CA -0.154 53.904 54.000 0.098 0.000 0.925 318 D CB 1.964 42.805 40.800 0.069 0.000 1.261 318 D HN 0.242 nan 8.370 nan 0.000 0.567 319 V N 6.247 126.266 119.914 0.174 0.000 2.409 319 V HA 0.465 4.584 4.120 -0.002 0.000 0.290 319 V C -2.100 174.148 176.094 0.257 0.000 1.017 319 V CA -1.428 61.002 62.300 0.217 0.000 0.841 319 V CB 1.668 33.657 31.823 0.276 0.000 1.003 319 V HN 0.450 nan 8.190 nan 0.000 0.426 320 P HA 0.383 nan 4.420 nan 0.000 0.276 320 P C -0.295 176.799 177.300 -0.342 0.000 1.244 320 P CA -0.158 62.908 63.100 -0.056 0.000 0.801 320 P CB 1.340 33.018 31.700 -0.037 0.000 1.006 321 A N 2.251 124.657 122.820 -0.689 0.000 2.366 321 A HA 0.280 4.599 4.320 -0.002 0.000 0.249 321 A C 0.169 177.614 177.584 -0.231 0.000 1.084 321 A CA -0.455 51.175 52.037 -0.678 0.000 0.794 321 A CB -0.195 18.525 19.000 -0.468 0.000 1.034 321 A HN 0.392 nan 8.150 nan 0.000 0.491 322 V N 2.016 121.860 119.914 -0.117 0.000 2.555 322 V HA 0.111 4.229 4.120 -0.002 0.000 0.286 322 V C 0.743 176.808 176.094 -0.048 0.000 1.044 322 V CA -0.136 62.133 62.300 -0.052 0.000 1.026 322 V CB 0.723 32.537 31.823 -0.015 0.000 0.981 322 V HN 0.936 nan 8.190 nan 0.000 0.480 323 K N 4.333 124.710 120.400 -0.038 0.000 2.448 323 K HA 0.263 4.582 4.320 -0.002 0.000 0.278 323 K C -0.958 175.631 176.600 -0.018 0.000 1.009 323 K CA 0.080 56.350 56.287 -0.029 0.000 0.995 323 K CB 0.445 32.930 32.500 -0.024 0.000 0.917 323 K HN 0.472 nan 8.250 nan 0.000 0.481 324 L N 6.937 128.151 121.223 -0.015 0.000 2.356 324 L HA 0.498 4.837 4.340 -0.002 0.000 0.277 324 L C -2.368 174.495 176.870 -0.013 0.000 0.996 324 L CA -2.110 52.723 54.840 -0.012 0.000 0.822 324 L CB 1.467 43.521 42.059 -0.007 0.000 1.256 324 L HN 0.671 nan 8.230 nan 0.000 0.413 325 P HA 0.097 nan 4.420 nan 0.000 0.263 325 P C -0.063 177.227 177.300 -0.016 0.000 1.195 325 P CA -0.113 62.979 63.100 -0.014 0.000 0.762 325 P CB 0.366 32.057 31.700 -0.016 0.000 0.799 326 K N 4.024 124.416 120.400 -0.013 0.000 2.209 326 K HA -0.198 4.121 4.320 -0.002 0.000 0.204 326 K C 1.422 178.013 176.600 -0.015 0.000 1.048 326 K CA 1.176 57.456 56.287 -0.011 0.000 0.940 326 K CB -0.243 32.253 32.500 -0.007 0.000 0.729 326 K HN 0.409 nan 8.250 nan 0.000 0.451 327 E N 2.576 122.766 120.200 -0.018 0.000 2.265 327 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 327 E C 1.170 177.750 176.600 -0.034 0.000 0.996 327 E CA 1.300 57.687 56.400 -0.022 0.000 0.832 327 E CB -0.087 29.601 29.700 -0.020 0.000 0.756 327 E HN 0.489 nan 8.360 nan 0.000 0.491 328 K N 0.645 121.021 120.400 -0.040 0.000 2.366 328 K HA 0.087 4.406 4.320 -0.002 0.000 0.198 328 K C 0.410 176.969 176.600 -0.068 0.000 1.044 328 K CA 0.365 56.613 56.287 -0.065 0.000 0.973 328 K CB 0.376 32.837 32.500 -0.064 0.000 0.767 328 K HN -0.045 nan 8.250 nan 0.000 0.475 329 V N 2.877 122.767 119.914 -0.040 0.000 2.364 329 V HA 0.020 4.139 4.120 -0.002 0.000 0.252 329 V C 1.151 177.232 176.094 -0.022 0.000 1.075 329 V CA 0.379 62.663 62.300 -0.026 0.000 1.033 329 V CB -0.115 31.704 31.823 -0.007 0.000 1.116 329 V HN 0.202 nan 8.190 nan 0.000 0.488 330 I N 1.671 122.222 120.570 -0.032 0.000 2.585 330 I HA 0.181 4.350 4.170 -0.002 0.000 0.254 330 I C 0.532 176.658 176.117 0.015 0.000 1.129 330 I CA 0.828 62.117 61.300 -0.019 0.000 1.455 330 I CB 0.304 38.280 38.000 -0.040 0.000 1.111 330 I HN 0.581 nan 8.210 nan 0.000 0.433 331 D N 0.206 120.625 120.400 0.032 0.000 2.419 331 D HA 0.046 4.684 4.640 -0.002 0.000 0.219 331 D C 0.590 176.931 176.300 0.069 0.000 1.349 331 D CA -0.160 53.877 54.000 0.062 0.000 0.964 331 D CB 1.062 41.908 40.800 0.078 0.000 1.463 331 D HN 0.058 nan 8.370 nan 0.000 0.573 332 T N -0.169 114.425 114.554 0.067 0.000 3.160 332 T HA 0.057 4.406 4.350 -0.002 0.000 0.257 332 T C 0.813 175.555 174.700 0.070 0.000 1.147 332 T CA 0.137 62.272 62.100 0.058 0.000 1.064 332 T CB -0.458 68.437 68.868 0.046 0.000 0.949 332 T HN 0.289 nan 8.240 nan 0.000 0.526 333 T N 2.689 117.305 114.554 0.102 0.000 2.908 333 T HA 0.391 4.740 4.350 -0.002 0.000 0.301 333 T C 1.279 176.037 174.700 0.097 0.000 1.019 333 T CA 0.654 62.825 62.100 0.118 0.000 1.152 333 T CB 0.107 69.083 68.868 0.180 0.000 0.966 333 T HN 0.885 nan 8.240 nan 0.000 0.540 334 A N 2.013 124.879 122.820 0.078 0.000 3.172 334 A HA -0.174 4.145 4.320 -0.002 0.000 0.263 334 A C 1.880 179.477 177.584 0.022 0.000 1.215 334 A CA 1.431 53.511 52.037 0.072 0.000 1.065 334 A CB -2.228 16.857 19.000 0.141 0.000 1.148 334 A HN 1.279 nan 8.150 nan 0.000 0.904 335 A N -0.524 122.309 122.820 0.021 0.000 1.865 335 A HA 0.199 4.518 4.320 -0.002 0.000 0.217 335 A C 2.704 180.300 177.584 0.020 0.000 1.191 335 A CA 2.299 54.345 52.037 0.015 0.000 0.623 335 A CB -1.333 17.684 19.000 0.027 0.000 0.826 335 A HN 1.965 nan 8.150 nan 0.000 0.444 336 G N -0.332 108.469 108.800 0.002 0.000 2.402 336 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.216 336 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.216 336 G C 1.090 175.984 174.900 -0.010 0.000 1.162 336 G CA 1.173 46.261 45.100 -0.019 0.000 0.777 336 G HN 0.497 nan 8.290 nan 0.000 0.539 337 D N 1.009 121.406 120.400 -0.006 0.000 2.144 337 D HA -0.118 4.521 4.640 -0.002 0.000 0.200 337 D C 2.920 179.203 176.300 -0.028 0.000 0.978 337 D CA 1.545 55.545 54.000 -0.001 0.000 0.833 337 D CB -0.371 40.457 40.800 0.047 0.000 0.961 337 D HN 0.489 nan 8.370 nan 0.000 0.470 338 S N 0.099 115.755 115.700 -0.073 0.000 2.406 338 S HA -0.135 4.334 4.470 -0.002 0.000 0.228 338 S C 1.992 176.488 174.600 -0.173 0.000 1.020 338 S CA 0.116 58.159 58.200 -0.262 0.000 0.965 338 S CB -0.704 62.119 63.200 -0.629 0.000 0.798 338 S HN 0.198 nan 8.310 nan 0.000 0.488 339 F N 2.977 122.803 119.950 -0.206 0.000 2.102 339 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 339 F C 2.442 178.096 175.800 -0.244 0.000 1.105 339 F CA 1.574 59.468 58.000 -0.178 0.000 1.239 339 F CB -0.805 38.105 39.000 -0.149 0.000 0.991 339 F HN 0.197 nan 8.300 nan 0.000 0.474 340 S N 0.469 116.089 115.700 -0.135 0.000 2.383 340 S HA -0.188 4.281 4.470 -0.002 0.000 0.229 340 S C 2.306 176.685 174.600 -0.368 0.000 1.030 340 S CA 1.061 58.853 58.200 -0.679 0.000 1.002 340 S CB -0.885 61.810 63.200 -0.841 0.000 0.829 340 S HN 0.552 nan 8.310 nan 0.000 0.467 341 A N 1.551 124.229 122.820 -0.236 0.000 1.877 341 A HA 0.085 4.403 4.320 -0.002 0.000 0.216 341 A C 2.364 179.879 177.584 -0.116 0.000 1.186 341 A CA 1.719 53.667 52.037 -0.149 0.000 0.620 341 A CB -1.471 17.504 19.000 -0.042 0.000 0.822 341 A HN 0.514 nan 8.150 nan 0.000 0.443 342 G N -1.831 106.864 108.800 -0.176 0.000 2.418 342 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 342 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 342 G C 1.557 176.348 174.900 -0.182 0.000 1.158 342 G CA 1.269 46.253 45.100 -0.194 0.000 0.771 342 G HN 0.549 nan 8.290 nan 0.000 0.545 343 Y N 1.027 121.112 120.300 -0.357 0.000 2.128 343 Y HA -0.090 4.459 4.550 -0.002 0.000 0.284 343 Y C 2.616 178.503 175.900 -0.022 0.000 1.154 343 Y CA 1.591 59.581 58.100 -0.183 0.000 1.149 343 Y CB -0.155 38.304 38.460 -0.001 0.000 0.976 343 Y HN 0.111 nan 8.280 nan 0.000 0.505 344 L N -0.957 120.401 121.223 0.225 0.000 2.156 344 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 344 L C 2.728 179.583 176.870 -0.024 0.000 1.095 344 L CA 0.798 55.724 54.840 0.144 0.000 0.770 344 L CB -0.913 41.224 42.059 0.130 0.000 0.914 344 L HN 0.286 nan 8.230 nan 0.000 0.439 345 A N -0.113 122.676 122.820 -0.051 0.000 1.940 345 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 345 A C 2.307 179.843 177.584 -0.081 0.000 1.176 345 A CA 1.988 53.987 52.037 -0.063 0.000 0.631 345 A CB -0.678 18.287 19.000 -0.057 0.000 0.814 345 A HN 0.216 nan 8.150 nan 0.000 0.446 346 V N -0.799 119.041 119.914 -0.123 0.000 2.379 346 V HA -0.107 4.012 4.120 -0.002 0.000 0.243 346 V C 2.579 178.579 176.094 -0.155 0.000 1.035 346 V CA 2.031 64.243 62.300 -0.147 0.000 1.035 346 V CB -0.656 31.049 31.823 -0.198 0.000 0.673 346 V HN 0.558 nan 8.190 nan 0.000 0.457 347 R N 0.232 120.607 120.500 -0.208 0.000 2.115 347 R HA 0.023 4.362 4.340 -0.002 0.000 0.230 347 R C 1.826 178.078 176.300 -0.081 0.000 1.111 347 R CA 1.421 57.419 56.100 -0.169 0.000 0.976 347 R CB -0.394 29.808 30.300 -0.163 0.000 0.870 347 R HN 0.459 nan 8.270 nan 0.000 0.445 348 L N -0.021 121.141 121.223 -0.102 0.000 2.592 348 L HA 0.122 4.461 4.340 -0.002 0.000 0.227 348 L C 0.704 177.557 176.870 -0.028 0.000 1.127 348 L CA 0.933 55.692 54.840 -0.135 0.000 0.884 348 L CB 0.091 41.953 42.059 -0.328 0.000 1.065 348 L HN 0.273 nan 8.230 nan 0.000 0.457 349 T N -4.352 110.185 114.554 -0.028 0.000 3.266 349 T HA 0.409 4.758 4.350 -0.002 0.000 0.278 349 T C 1.139 175.836 174.700 -0.005 0.000 1.010 349 T CA 0.249 62.347 62.100 -0.003 0.000 0.909 349 T CB 0.785 69.645 68.868 -0.012 0.000 1.122 349 T HN 0.331 nan 8.240 nan 0.000 0.536 350 G N 0.208 109.006 108.800 -0.003 0.000 2.175 350 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.244 350 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.244 350 G C 0.497 175.383 174.900 -0.024 0.000 0.982 350 G CA -0.314 44.784 45.100 -0.002 0.000 0.641 350 G HN 1.063 nan 8.290 nan 0.000 0.527 351 G N 0.317 109.086 108.800 -0.052 0.000 2.572 351 G HA2 0.633 4.592 3.960 -0.002 0.000 0.261 351 G HA3 0.633 4.592 3.960 -0.002 0.000 0.261 351 G C 0.686 175.537 174.900 -0.082 0.000 1.197 351 G CA 0.893 45.950 45.100 -0.072 0.000 0.870 351 G HN 1.557 nan 8.290 nan 0.000 0.548 352 S N -0.143 115.513 115.700 -0.072 0.000 2.600 352 S HA 0.432 4.901 4.470 -0.002 0.000 0.265 352 S C 1.739 176.278 174.600 -0.102 0.000 1.325 352 S CA 0.161 58.328 58.200 -0.056 0.000 1.002 352 S CB 1.407 64.589 63.200 -0.029 0.000 0.921 352 S HN 1.283 nan 8.310 nan 0.000 0.554 353 A N 0.810 123.602 122.820 -0.046 0.000 1.892 353 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 353 A C 2.160 179.737 177.584 -0.013 0.000 1.188 353 A CA 1.994 54.025 52.037 -0.010 0.000 0.631 353 A CB -1.300 17.768 19.000 0.112 0.000 0.822 353 A HN 1.032 nan 8.150 nan 0.000 0.447 354 E N -0.295 119.913 120.200 0.013 0.000 2.051 354 E HA -0.225 4.123 4.350 -0.002 0.000 0.192 354 E C 1.705 178.301 176.600 -0.008 0.000 0.991 354 E CA 1.362 57.782 56.400 0.034 0.000 0.799 354 E CB -0.179 29.545 29.700 0.039 0.000 0.748 354 E HN 0.579 nan 8.360 nan 0.000 0.449 355 N N 0.449 119.116 118.700 -0.055 0.000 2.244 355 N HA -0.118 4.621 4.740 -0.002 0.000 0.183 355 N C 1.607 177.016 175.510 -0.169 0.000 1.016 355 N CA 1.130 54.131 53.050 -0.081 0.000 0.866 355 N CB -0.316 38.124 38.487 -0.077 0.000 0.980 355 N HN 0.264 nan 8.380 nan 0.000 0.430 356 A N 1.056 123.688 122.820 -0.312 0.000 1.902 356 A HA 0.027 4.346 4.320 -0.002 0.000 0.217 356 A C 2.380 179.701 177.584 -0.439 0.000 1.181 356 A CA 1.815 53.482 52.037 -0.618 0.000 0.623 356 A CB -0.730 17.426 19.000 -1.406 0.000 0.818 356 A HN 0.301 nan 8.150 nan 0.000 0.443 357 A N -0.153 122.584 122.820 -0.138 0.000 1.902 357 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 357 A C 2.104 179.664 177.584 -0.041 0.000 1.181 357 A CA 1.798 53.902 52.037 0.112 0.000 0.623 357 A CB -0.440 18.734 19.000 0.290 0.000 0.818 357 A HN 0.539 nan 8.150 nan 0.000 0.443 358 K N -0.945 119.475 120.400 0.033 0.000 2.063 358 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 358 K C 2.349 178.944 176.600 -0.008 0.000 1.048 358 K CA 1.732 58.069 56.287 0.083 0.000 0.928 358 K CB -0.150 32.381 32.500 0.052 0.000 0.713 358 K HN 0.342 nan 8.250 nan 0.000 0.442 359 R N 0.798 121.229 120.500 -0.115 0.000 2.090 359 R HA -0.057 4.282 4.340 -0.002 0.000 0.228 359 R C 2.173 178.317 176.300 -0.259 0.000 1.110 359 R CA 1.659 57.671 56.100 -0.147 0.000 0.973 359 R CB -0.903 29.303 30.300 -0.156 0.000 0.869 359 R HN 0.279 nan 8.270 nan 0.000 0.440 360 G N 0.122 108.614 108.800 -0.514 0.000 2.491 360 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.218 360 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.218 360 G C 1.157 175.741 174.900 -0.527 0.000 1.180 360 G CA 1.230 45.684 45.100 -1.077 0.000 0.774 360 G HN 0.388 nan 8.290 nan 0.000 0.562 361 H N -0.231 118.761 119.070 -0.130 0.000 2.321 361 H HA -0.029 4.525 4.556 -0.002 0.000 0.300 361 H C 2.582 177.934 175.328 0.041 0.000 1.087 361 H CA 1.366 57.502 56.048 0.145 0.000 1.319 361 H CB -0.676 29.186 29.762 0.167 0.000 1.379 361 H HN 0.282 nan 8.280 nan 0.000 0.501 362 L N 0.565 121.861 121.223 0.122 0.000 2.042 362 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 362 L C 2.293 179.168 176.870 0.008 0.000 1.076 362 L CA 1.824 56.694 54.840 0.051 0.000 0.749 362 L CB -0.742 41.328 42.059 0.019 0.000 0.893 362 L HN 0.168 nan 8.230 nan 0.000 0.432 363 T N -0.385 114.136 114.554 -0.056 0.000 2.701 363 T HA -0.132 4.217 4.350 -0.002 0.000 0.263 363 T C 1.905 176.536 174.700 -0.116 0.000 1.040 363 T CA 1.330 63.359 62.100 -0.119 0.000 1.147 363 T CB -0.587 68.159 68.868 -0.203 0.000 0.865 363 T HN 0.514 nan 8.240 nan 0.000 0.426 364 A N 1.376 124.170 122.820 -0.044 0.000 1.908 364 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 364 A C 2.622 180.230 177.584 0.039 0.000 1.181 364 A CA 2.054 54.100 52.037 0.015 0.000 0.627 364 A CB -1.019 18.087 19.000 0.176 0.000 0.818 364 A HN 0.423 nan 8.150 nan 0.000 0.445 365 S N -0.567 115.176 115.700 0.070 0.000 2.370 365 S HA -0.145 4.324 4.470 -0.002 0.000 0.226 365 S C 2.058 176.691 174.600 0.055 0.000 1.033 365 S CA 1.939 60.175 58.200 0.061 0.000 1.011 365 S CB -0.482 62.753 63.200 0.059 0.000 0.852 365 S HN 0.749 nan 8.310 nan 0.000 0.457 366 T N 1.609 116.199 114.554 0.061 0.000 2.770 366 T HA -0.003 4.346 4.350 -0.002 0.000 0.263 366 T C 1.957 176.774 174.700 0.195 0.000 1.039 366 T CA 1.031 63.208 62.100 0.128 0.000 1.142 366 T CB -0.466 68.464 68.868 0.103 0.000 0.868 366 T HN 0.174 nan 8.240 nan 0.000 0.435 367 V N 3.037 122.998 119.914 0.078 0.000 2.324 367 V HA -0.180 3.939 4.120 -0.002 0.000 0.250 367 V C 2.420 178.604 176.094 0.150 0.000 1.060 367 V CA 1.834 64.183 62.300 0.082 0.000 1.042 367 V CB -0.845 30.895 31.823 -0.138 0.000 0.650 367 V HN 0.645 nan 8.190 nan 0.000 0.450 368 I N -1.877 118.743 120.570 0.084 0.000 3.176 368 I HA -0.129 4.039 4.170 -0.002 0.000 0.275 368 I C 1.926 178.057 176.117 0.023 0.000 1.298 368 I CA 1.177 62.514 61.300 0.061 0.000 1.445 368 I CB -0.575 37.448 38.000 0.038 0.000 1.075 368 I HN 0.319 nan 8.210 nan 0.000 0.482 369 Q N 0.225 120.021 119.800 -0.007 0.000 2.444 369 Q HA 0.140 4.479 4.340 -0.002 0.000 0.206 369 Q C -0.785 174.916 176.000 -0.499 0.000 0.948 369 Q CA 0.462 56.123 55.803 -0.237 0.000 0.946 369 Q CB 0.160 28.713 28.738 -0.308 0.000 1.027 369 Q HN 0.568 nan 8.270 nan 0.000 0.513 370 Y N -0.582 119.732 120.300 0.024 0.000 2.499 370 Y HA 0.334 4.882 4.550 -0.002 0.000 0.347 370 Y C -0.074 175.844 175.900 0.030 0.000 0.987 370 Y CA -1.437 56.678 58.100 0.026 0.000 1.044 370 Y CB 1.125 39.605 38.460 0.033 0.000 1.245 370 Y HN -0.151 nan 8.280 nan 0.000 0.461 371 R N 1.598 122.201 120.500 0.171 0.000 2.522 371 R HA 0.450 4.788 4.340 -0.002 0.000 0.284 371 R C 0.096 176.465 176.300 0.115 0.000 1.032 371 R CA 0.998 57.164 56.100 0.109 0.000 1.049 371 R CB -0.223 30.118 30.300 0.069 0.000 0.956 371 R HN 1.026 nan 8.270 nan 0.000 0.422 372 G N 1.894 110.751 108.800 0.094 0.000 2.719 372 G HA2 -0.068 3.890 3.960 -0.002 0.000 0.686 372 G HA3 -0.068 3.890 3.960 -0.002 0.000 0.686 372 G C 0.386 175.352 174.900 0.109 0.000 1.201 372 G CA -0.298 44.847 45.100 0.076 0.000 0.768 372 G HN 0.850 nan 8.290 nan 0.000 0.629 373 A N 1.152 124.038 122.820 0.110 0.000 1.883 373 A HA 0.207 4.525 4.320 -0.002 0.000 0.217 373 A C 1.439 179.134 177.584 0.186 0.000 1.186 373 A CA 1.942 54.069 52.037 0.149 0.000 0.624 373 A CB -0.149 18.938 19.000 0.144 0.000 0.822 373 A HN 1.267 nan 8.150 nan 0.000 0.444 374 I N 1.361 121.965 120.570 0.057 0.000 2.306 374 I HA 0.253 4.422 4.170 -0.002 0.000 0.288 374 I C 0.285 176.400 176.117 -0.003 0.000 1.036 374 I CA -0.478 60.812 61.300 -0.018 0.000 1.221 374 I CB 1.005 38.906 38.000 -0.167 0.000 1.385 374 I HN 0.448 nan 8.210 nan 0.000 0.472 375 I N 5.163 125.782 120.570 0.083 0.000 3.079 375 I HA 0.477 4.646 4.170 -0.002 0.000 0.295 375 I C -2.208 173.834 176.117 -0.125 0.000 1.094 375 I CA -1.892 59.373 61.300 -0.057 0.000 1.295 375 I CB 0.042 37.953 38.000 -0.148 0.000 1.443 375 I HN 0.258 nan 8.210 nan 0.000 0.607 376 P HA 0.213 nan 4.420 nan 0.000 0.271 376 P C -0.013 177.210 177.300 -0.127 0.000 1.216 376 P CA -0.149 62.860 63.100 -0.151 0.000 0.771 376 P CB 0.647 32.253 31.700 -0.158 0.000 0.864 377 R N 1.778 122.232 120.500 -0.076 0.000 2.165 377 R HA -0.261 4.077 4.340 -0.002 0.000 0.254 377 R C 1.563 177.835 176.300 -0.047 0.000 1.153 377 R CA 1.944 58.014 56.100 -0.050 0.000 0.971 377 R CB -0.354 29.926 30.300 -0.032 0.000 0.878 377 R HN 0.566 nan 8.270 nan 0.000 0.449 378 E N 0.203 120.370 120.200 -0.055 0.000 2.150 378 E HA -0.020 4.329 4.350 -0.002 0.000 0.193 378 E C 0.750 177.319 176.600 -0.051 0.000 0.985 378 E CA 0.984 57.360 56.400 -0.040 0.000 0.814 378 E CB -0.099 29.582 29.700 -0.031 0.000 0.752 378 E HN 0.400 nan 8.360 nan 0.000 0.466 381 P HA 0.000 nan 4.420 nan 0.000 0.216 381 P CA 0.000 63.114 63.100 0.023 0.000 0.800 381 P CB 0.000 31.706 31.700 0.010 0.000 0.726