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 3k8v_1_B DATA FIRST_RESID 46 DATA SEQUENCE AGLAISDRMT AQIKGLTQAQ RNANDGISLA QTAEGALGEI SNNLQRIREL DATA SEQUENCE AVQASNGTNT QTDRDALQAE VTQLQSEIQR VAEQTSFNGQ KLLDGSFNGV DATA SEQUENCE QFQIGANAGE TIGVSKIMNA QTASLGGSLT RTTSTIDATD LTKYDTAMAA DATA SEQUENCE GDLTINGVDV GKIDAASTAQ ERAAQLTEAI NRVSSQTNVG ASYDKTTGQV DATA SEQUENCE TLTSNAAIAV AGAANDATVA GWANNATTGT ATTTTGINSL TVSSFTNAQQ DATA SEQUENCE TITQIDNALK DINTARADLG AVQNRFTSTV ANLQSMTENL SSARGRVTDA DATA SEQUENCE DFASETANLS RAQILQQALE 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 46 A HA 0.000 nan 4.320 nan 0.000 0.244 46 A C 0.000 177.587 177.584 0.005 0.000 1.274 46 A CA 0.000 52.039 52.037 0.004 0.000 0.836 46 A CB 0.000 19.002 19.000 0.004 0.000 0.831 47 G N 0.683 109.486 108.800 0.005 0.000 2.422 47 G HA2 0.003 3.961 3.960 -0.004 0.000 0.218 47 G HA3 0.003 3.961 3.960 -0.004 0.000 0.218 47 G C 1.407 176.311 174.900 0.008 0.000 1.140 47 G CA 1.367 46.471 45.100 0.007 0.000 0.775 47 G HN 0.427 nan 8.290 nan 0.000 0.545 48 L N 0.679 121.906 121.223 0.006 0.000 2.083 48 L HA -0.006 4.332 4.340 -0.004 0.000 0.209 48 L C 3.349 180.223 176.870 0.007 0.000 1.083 48 L CA 1.048 55.892 54.840 0.007 0.000 0.752 48 L CB -0.360 41.702 42.059 0.005 0.000 0.899 48 L HN 0.264 nan 8.230 nan 0.000 0.433 49 A N 0.203 123.027 122.820 0.007 0.000 1.902 49 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 49 A C 2.207 179.796 177.584 0.008 0.000 1.181 49 A CA 1.636 53.677 52.037 0.007 0.000 0.623 49 A CB -0.620 18.383 19.000 0.006 0.000 0.818 49 A HN 0.296 nan 8.150 nan 0.000 0.443 50 I N -0.460 120.116 120.570 0.009 0.000 2.202 50 I HA -0.195 3.972 4.170 -0.004 0.000 0.242 50 I C 2.751 178.875 176.117 0.012 0.000 1.091 50 I CA 1.450 62.756 61.300 0.010 0.000 1.368 50 I CB -0.271 37.735 38.000 0.010 0.000 1.058 50 I HN 0.198 nan 8.210 nan 0.000 0.410 51 S N 0.212 115.920 115.700 0.012 0.000 2.365 51 S HA -0.275 4.193 4.470 -0.004 0.000 0.225 51 S C 1.646 176.255 174.600 0.014 0.000 1.039 51 S CA 2.087 60.296 58.200 0.015 0.000 1.033 51 S CB -0.461 62.748 63.200 0.015 0.000 0.887 51 S HN 0.482 nan 8.310 nan 0.000 0.447 52 D N -0.174 120.234 120.400 0.012 0.000 2.224 52 D HA 0.015 4.652 4.640 -0.004 0.000 0.205 52 D C 2.144 178.451 176.300 0.012 0.000 0.965 52 D CA 0.607 54.614 54.000 0.012 0.000 0.852 52 D CB 0.037 40.843 40.800 0.010 0.000 0.947 52 D HN 0.149 nan 8.370 nan 0.000 0.494 53 R N -0.311 120.196 120.500 0.012 0.000 2.115 53 R HA 0.032 4.370 4.340 -0.004 0.000 0.226 53 R C 1.879 178.187 176.300 0.013 0.000 1.100 53 R CA 0.697 56.804 56.100 0.012 0.000 0.980 53 R CB 0.117 30.423 30.300 0.010 0.000 0.875 53 R HN 0.113 nan 8.270 nan 0.000 0.445 54 M N -0.542 119.066 119.600 0.013 0.000 2.132 54 M HA -0.094 4.384 4.480 -0.004 0.000 0.263 54 M C 1.908 178.218 176.300 0.015 0.000 1.065 54 M CA 1.696 57.005 55.300 0.014 0.000 1.122 54 M CB -0.664 31.945 32.600 0.015 0.000 1.365 54 M HN 0.114 nan 8.290 nan 0.000 0.411 55 T N 1.240 115.803 114.554 0.016 0.000 2.708 55 T HA -0.069 4.278 4.350 -0.004 0.000 0.266 55 T C 1.906 176.615 174.700 0.016 0.000 1.037 55 T CA 1.657 63.767 62.100 0.016 0.000 1.146 55 T CB -0.309 68.569 68.868 0.016 0.000 0.865 55 T HN 0.470 nan 8.240 nan 0.000 0.435 56 A N 1.508 124.337 122.820 0.015 0.000 1.883 56 A HA -0.172 4.146 4.320 -0.004 0.000 0.217 56 A C 2.396 179.990 177.584 0.017 0.000 1.186 56 A CA 1.333 53.380 52.037 0.015 0.000 0.624 56 A CB -0.613 18.395 19.000 0.014 0.000 0.822 56 A HN 0.328 nan 8.150 nan 0.000 0.444 57 Q N -0.302 119.508 119.800 0.016 0.000 2.020 57 Q HA -0.138 4.200 4.340 -0.004 0.000 0.202 57 Q C 2.202 178.213 176.000 0.019 0.000 0.982 57 Q CA 1.642 57.455 55.803 0.017 0.000 0.838 57 Q CB -0.505 28.242 28.738 0.016 0.000 0.899 57 Q HN 0.777 nan 8.270 nan 0.000 0.423 58 I N 0.734 121.314 120.570 0.017 0.000 2.163 58 I HA -0.304 3.864 4.170 -0.004 0.000 0.243 58 I C 2.365 178.493 176.117 0.019 0.000 1.085 58 I CA 1.325 62.635 61.300 0.017 0.000 1.347 58 I CB -0.213 37.796 38.000 0.016 0.000 1.044 58 I HN 0.161 nan 8.210 nan 0.000 0.408 59 K N 0.569 120.980 120.400 0.018 0.000 2.057 59 K HA -0.077 4.241 4.320 -0.004 0.000 0.206 59 K C 2.204 178.818 176.600 0.023 0.000 1.050 59 K CA 1.407 57.705 56.287 0.019 0.000 0.935 59 K CB -0.474 32.037 32.500 0.018 0.000 0.715 59 K HN 0.435 nan 8.250 nan 0.000 0.439 60 G N 1.576 110.390 108.800 0.023 0.000 2.421 60 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.216 60 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.216 60 G C 1.489 176.409 174.900 0.033 0.000 1.171 60 G CA 0.483 45.599 45.100 0.028 0.000 0.775 60 G HN 0.089 nan 8.290 nan 0.000 0.543 61 L N 0.496 121.737 121.223 0.030 0.000 2.217 61 L HA -0.024 4.314 4.340 -0.004 0.000 0.211 61 L C 3.067 179.958 176.870 0.034 0.000 1.107 61 L CA 1.174 56.034 54.840 0.033 0.000 0.783 61 L CB -0.484 41.591 42.059 0.028 0.000 0.919 61 L HN 0.177 nan 8.230 nan 0.000 0.442 62 T N -1.329 113.243 114.554 0.029 0.000 2.812 62 T HA -0.211 4.137 4.350 -0.004 0.000 0.264 62 T C 1.826 176.546 174.700 0.033 0.000 1.042 62 T CA 1.129 63.246 62.100 0.028 0.000 1.140 62 T CB -0.055 68.826 68.868 0.022 0.000 0.870 62 T HN 0.156 nan 8.240 nan 0.000 0.445 63 Q N 1.364 121.186 119.800 0.036 0.000 2.172 63 Q HA 0.181 4.518 4.340 -0.004 0.000 0.200 63 Q C 2.215 178.250 176.000 0.058 0.000 0.964 63 Q CA 1.456 57.285 55.803 0.043 0.000 0.855 63 Q CB -0.636 28.125 28.738 0.039 0.000 0.918 63 Q HN 0.480 nan 8.270 nan 0.000 0.444 64 A N 0.143 123.000 122.820 0.061 0.000 1.933 64 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 64 A C 2.054 179.689 177.584 0.086 0.000 1.175 64 A CA 1.564 53.651 52.037 0.083 0.000 0.628 64 A CB -0.638 18.407 19.000 0.075 0.000 0.814 64 A HN 0.566 nan 8.150 nan 0.000 0.444 65 Q N -0.618 119.219 119.800 0.062 0.000 2.124 65 Q HA -0.171 4.167 4.340 -0.004 0.000 0.202 65 Q C 2.346 178.372 176.000 0.043 0.000 0.977 65 Q CA 1.223 57.056 55.803 0.051 0.000 0.850 65 Q CB -0.106 28.654 28.738 0.037 0.000 0.901 65 Q HN 0.634 nan 8.270 nan 0.000 0.429 66 R N 0.100 120.628 120.500 0.047 0.000 2.080 66 R HA -0.137 4.201 4.340 -0.004 0.000 0.236 66 R C 1.991 178.328 176.300 0.062 0.000 1.137 66 R CA 1.885 58.013 56.100 0.047 0.000 0.943 66 R CB -0.404 29.926 30.300 0.050 0.000 0.846 66 R HN 0.483 nan 8.270 nan 0.000 0.431 67 N N 0.068 118.829 118.700 0.101 0.000 2.069 67 N HA -0.185 4.552 4.740 -0.004 0.000 0.191 67 N C 1.846 177.422 175.510 0.109 0.000 1.031 67 N CA 1.056 54.217 53.050 0.185 0.000 0.852 67 N CB -0.144 38.486 38.487 0.237 0.000 1.018 67 N HN 0.227 nan 8.380 nan 0.000 0.423 68 A N 1.446 124.294 122.820 0.047 0.000 1.877 68 A HA -0.161 4.156 4.320 -0.004 0.000 0.216 68 A C 1.909 179.317 177.584 -0.294 0.000 1.186 68 A CA 1.544 53.535 52.037 -0.076 0.000 0.620 68 A CB -0.812 18.268 19.000 0.135 0.000 0.822 68 A HN 0.310 nan 8.150 nan 0.000 0.443 69 N N 0.039 118.661 118.700 -0.131 0.000 2.104 69 N HA -0.162 4.576 4.740 -0.004 0.000 0.190 69 N C 1.089 176.484 175.510 -0.191 0.000 1.024 69 N CA 1.455 54.425 53.050 -0.132 0.000 0.853 69 N CB -0.195 38.267 38.487 -0.041 0.000 1.008 69 N HN 0.408 nan 8.380 nan 0.000 0.424 70 D N -0.289 120.035 120.400 -0.126 0.000 2.178 70 D HA -0.086 4.552 4.640 -0.004 0.000 0.201 70 D C 2.000 178.077 176.300 -0.372 0.000 0.980 70 D CA 0.930 54.897 54.000 -0.056 0.000 0.842 70 D CB -0.651 40.253 40.800 0.173 0.000 0.948 70 D HN 0.369 nan 8.370 nan 0.000 0.472 71 G N 0.659 108.919 108.800 -0.901 0.000 2.408 71 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.217 71 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.217 71 G C 1.789 175.937 174.900 -1.253 0.000 1.150 71 G CA 0.198 44.176 45.100 -1.870 0.000 0.776 71 G HN 0.270 nan 8.290 nan 0.000 0.542 72 I N 1.134 121.200 120.570 -0.841 0.000 2.226 72 I HA -0.174 3.994 4.170 -0.004 0.000 0.245 72 I C 2.954 178.866 176.117 -0.342 0.000 1.100 72 I CA 1.165 62.227 61.300 -0.397 0.000 1.374 72 I CB -0.172 37.703 38.000 -0.208 0.000 1.057 72 I HN 0.092 nan 8.210 nan 0.000 0.413 73 S N 0.874 116.351 115.700 -0.372 0.000 2.368 73 S HA -0.137 4.331 4.470 -0.004 0.000 0.224 73 S C 1.984 176.174 174.600 -0.683 0.000 1.029 73 S CA 1.070 59.076 58.200 -0.323 0.000 0.988 73 S CB -0.410 62.748 63.200 -0.070 0.000 0.838 73 S HN 0.402 nan 8.310 nan 0.000 0.462 74 L N 1.501 122.034 121.223 -1.150 0.000 2.017 74 L HA -0.129 4.208 4.340 -0.004 0.000 0.208 74 L C 2.470 179.027 176.870 -0.521 0.000 1.073 74 L CA 1.577 55.717 54.840 -1.167 0.000 0.745 74 L CB -0.619 40.938 42.059 -0.836 0.000 0.894 74 L HN 0.315 nan 8.230 nan 0.000 0.432 75 A N -0.693 121.895 122.820 -0.387 0.000 1.883 75 A HA -0.285 4.033 4.320 -0.004 0.000 0.217 75 A C 2.160 179.647 177.584 -0.162 0.000 1.186 75 A CA 1.970 53.881 52.037 -0.210 0.000 0.624 75 A CB -0.679 18.252 19.000 -0.116 0.000 0.822 75 A HN 0.668 nan 8.150 nan 0.000 0.444 76 Q N -1.031 118.672 119.800 -0.162 0.000 2.170 76 Q HA -0.128 4.210 4.340 -0.004 0.000 0.203 76 Q C 2.164 178.120 176.000 -0.072 0.000 0.976 76 Q CA 1.847 57.593 55.803 -0.095 0.000 0.858 76 Q CB -0.344 28.349 28.738 -0.076 0.000 0.907 76 Q HN 0.707 nan 8.270 nan 0.000 0.433 77 T N 0.703 115.203 114.554 -0.090 0.000 2.701 77 T HA -0.119 4.229 4.350 -0.004 0.000 0.263 77 T C 1.926 176.599 174.700 -0.045 0.000 1.040 77 T CA 1.201 63.290 62.100 -0.019 0.000 1.147 77 T CB -0.297 68.620 68.868 0.081 0.000 0.865 77 T HN 0.388 nan 8.240 nan 0.000 0.426 78 A N 1.566 124.324 122.820 -0.103 0.000 1.908 78 A HA -0.152 4.165 4.320 -0.004 0.000 0.218 78 A C 2.313 179.855 177.584 -0.071 0.000 1.181 78 A CA 1.643 53.615 52.037 -0.108 0.000 0.627 78 A CB -0.529 18.361 19.000 -0.183 0.000 0.818 78 A HN 0.425 nan 8.150 nan 0.000 0.445 79 E N 0.041 120.201 120.200 -0.067 0.000 2.047 79 E HA -0.132 4.216 4.350 -0.004 0.000 0.191 79 E C 2.188 178.770 176.600 -0.030 0.000 0.987 79 E CA 1.372 57.745 56.400 -0.044 0.000 0.799 79 E CB -0.610 29.066 29.700 -0.042 0.000 0.752 79 E HN 0.463 nan 8.360 nan 0.000 0.449 80 G N 0.984 109.768 108.800 -0.027 0.000 2.446 80 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.217 80 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.217 80 G C 1.748 176.640 174.900 -0.012 0.000 1.168 80 G CA 1.667 46.758 45.100 -0.015 0.000 0.771 80 G HN 0.436 nan 8.290 nan 0.000 0.551 81 A N 0.442 123.254 122.820 -0.014 0.000 1.902 81 A HA 0.123 4.441 4.320 -0.004 0.000 0.217 81 A C 2.437 180.014 177.584 -0.012 0.000 1.181 81 A CA 1.264 53.295 52.037 -0.010 0.000 0.623 81 A CB -0.389 18.605 19.000 -0.011 0.000 0.818 81 A HN 0.357 nan 8.150 nan 0.000 0.443 82 L N -0.678 120.534 121.223 -0.018 0.000 2.141 82 L HA -0.103 4.234 4.340 -0.004 0.000 0.209 82 L C 2.743 179.606 176.870 -0.011 0.000 1.094 82 L CA 0.872 55.704 54.840 -0.014 0.000 0.763 82 L CB -0.634 41.414 42.059 -0.018 0.000 0.908 82 L HN 0.492 nan 8.230 nan 0.000 0.437 83 G N -0.714 108.079 108.800 -0.011 0.000 2.408 83 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.217 83 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.217 83 G C 1.494 176.390 174.900 -0.007 0.000 1.150 83 G CA 0.251 45.346 45.100 -0.009 0.000 0.776 83 G HN 0.255 nan 8.290 nan 0.000 0.542 84 E N 0.455 120.652 120.200 -0.006 0.000 2.047 84 E HA -0.052 4.296 4.350 -0.004 0.000 0.191 84 E C 2.623 179.220 176.600 -0.004 0.000 0.987 84 E CA 0.467 56.864 56.400 -0.004 0.000 0.799 84 E CB -0.199 29.499 29.700 -0.003 0.000 0.752 84 E HN 0.491 nan 8.360 nan 0.000 0.449 85 I N 1.157 121.724 120.570 -0.004 0.000 2.163 85 I HA -0.302 3.866 4.170 -0.004 0.000 0.243 85 I C 2.761 178.876 176.117 -0.004 0.000 1.085 85 I CA 1.264 62.562 61.300 -0.004 0.000 1.347 85 I CB -0.355 37.643 38.000 -0.003 0.000 1.044 85 I HN 0.064 nan 8.210 nan 0.000 0.408 86 S N 1.063 116.760 115.700 -0.005 0.000 2.359 86 S HA -0.263 4.205 4.470 -0.004 0.000 0.224 86 S C 1.735 176.332 174.600 -0.005 0.000 1.035 86 S CA 2.202 60.399 58.200 -0.005 0.000 1.018 86 S CB -0.684 62.513 63.200 -0.005 0.000 0.876 86 S HN 0.497 nan 8.310 nan 0.000 0.448 87 N N 1.127 119.825 118.700 -0.004 0.000 2.061 87 N HA -0.116 4.621 4.740 -0.004 0.000 0.193 87 N C 1.557 177.065 175.510 -0.004 0.000 1.030 87 N CA 1.514 54.562 53.050 -0.004 0.000 0.856 87 N CB -0.285 38.200 38.487 -0.004 0.000 1.023 87 N HN 0.451 nan 8.380 nan 0.000 0.424 88 N N 0.769 119.467 118.700 -0.004 0.000 2.188 88 N HA -0.059 4.679 4.740 -0.004 0.000 0.184 88 N C 1.580 177.088 175.510 -0.004 0.000 1.018 88 N CA 0.511 53.559 53.050 -0.004 0.000 0.858 88 N CB -0.301 38.184 38.487 -0.003 0.000 0.989 88 N HN 0.128 nan 8.380 nan 0.000 0.426 89 L N 1.917 123.137 121.223 -0.005 0.000 2.046 89 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 89 L C 2.292 179.158 176.870 -0.007 0.000 1.077 89 L CA 1.516 56.352 54.840 -0.006 0.000 0.747 89 L CB -1.038 41.018 42.059 -0.005 0.000 0.896 89 L HN 0.174 nan 8.230 nan 0.000 0.432 90 Q N -1.046 118.751 119.800 -0.006 0.000 2.124 90 Q HA -0.188 4.149 4.340 -0.004 0.000 0.202 90 Q C 2.368 178.365 176.000 -0.006 0.000 0.977 90 Q CA 0.919 56.719 55.803 -0.006 0.000 0.850 90 Q CB -0.288 28.447 28.738 -0.005 0.000 0.901 90 Q HN 0.364 nan 8.270 nan 0.000 0.429 91 R N 0.830 121.327 120.500 -0.005 0.000 2.075 91 R HA -0.026 4.312 4.340 -0.004 0.000 0.232 91 R C 2.282 178.579 176.300 -0.005 0.000 1.126 91 R CA 0.818 56.916 56.100 -0.004 0.000 0.963 91 R CB -0.570 29.728 30.300 -0.003 0.000 0.858 91 R HN 0.302 nan 8.270 nan 0.000 0.435 92 I N 0.105 120.671 120.570 -0.006 0.000 2.163 92 I HA -0.305 3.863 4.170 -0.004 0.000 0.243 92 I C 2.816 178.926 176.117 -0.011 0.000 1.085 92 I CA 1.255 62.550 61.300 -0.008 0.000 1.347 92 I CB -0.362 37.633 38.000 -0.009 0.000 1.044 92 I HN 0.173 nan 8.210 nan 0.000 0.408 93 R N 0.958 121.451 120.500 -0.012 0.000 2.083 93 R HA -0.263 4.074 4.340 -0.004 0.000 0.237 93 R C 2.284 178.576 176.300 -0.013 0.000 1.137 93 R CA 2.183 58.274 56.100 -0.015 0.000 0.951 93 R CB -0.272 30.020 30.300 -0.014 0.000 0.851 93 R HN 0.429 nan 8.270 nan 0.000 0.434 94 E N 0.309 120.504 120.200 -0.008 0.000 2.110 94 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 94 E C 2.020 178.618 176.600 -0.003 0.000 0.988 94 E CA 1.179 57.576 56.400 -0.005 0.000 0.804 94 E CB -0.067 29.632 29.700 -0.002 0.000 0.745 94 E HN 0.390 nan 8.360 nan 0.000 0.458 95 L N 0.309 121.529 121.223 -0.004 0.000 2.156 95 L HA -0.057 4.280 4.340 -0.004 0.000 0.208 95 L C 2.628 179.495 176.870 -0.005 0.000 1.095 95 L CA 0.830 55.668 54.840 -0.002 0.000 0.770 95 L CB -0.344 41.714 42.059 -0.002 0.000 0.914 95 L HN 0.200 nan 8.230 nan 0.000 0.439 96 A N -0.165 122.646 122.820 -0.015 0.000 1.902 96 A HA -0.135 4.183 4.320 -0.004 0.000 0.217 96 A C 2.337 179.905 177.584 -0.028 0.000 1.181 96 A CA 1.699 53.719 52.037 -0.028 0.000 0.623 96 A CB -0.760 18.215 19.000 -0.042 0.000 0.818 96 A HN 0.179 nan 8.150 nan 0.000 0.443 97 V N -0.049 119.855 119.914 -0.017 0.000 2.343 97 V HA -0.327 3.791 4.120 -0.004 0.000 0.247 97 V C 2.708 178.811 176.094 0.016 0.000 1.051 97 V CA 2.335 64.632 62.300 -0.004 0.000 1.036 97 V CB -0.886 30.937 31.823 -0.000 0.000 0.654 97 V HN 0.772 nan 8.190 nan 0.000 0.451 98 Q N 0.045 119.854 119.800 0.014 0.000 2.084 98 Q HA -0.197 4.141 4.340 -0.004 0.000 0.202 98 Q C 2.231 178.252 176.000 0.035 0.000 0.978 98 Q CA 1.930 57.747 55.803 0.023 0.000 0.844 98 Q CB -0.327 28.421 28.738 0.016 0.000 0.898 98 Q HN 0.627 nan 8.270 nan 0.000 0.426 99 A N -0.097 122.740 122.820 0.029 0.000 2.019 99 A HA -0.105 4.213 4.320 -0.004 0.000 0.219 99 A C 1.981 179.613 177.584 0.080 0.000 1.164 99 A CA 1.547 53.609 52.037 0.041 0.000 0.644 99 A CB -0.263 18.750 19.000 0.021 0.000 0.805 99 A HN 0.373 nan 8.150 nan 0.000 0.449 100 S N 0.698 116.448 115.700 0.083 0.000 2.701 100 S HA 0.013 4.481 4.470 -0.004 0.000 0.220 100 S C 0.689 175.430 174.600 0.237 0.000 0.954 100 S CA -0.407 57.917 58.200 0.207 0.000 0.936 100 S CB -0.532 62.718 63.200 0.083 0.000 0.777 100 S HN 0.630 nan 8.310 nan 0.000 0.518 101 N N 2.002 120.779 118.700 0.129 0.000 2.483 101 N HA 0.053 4.791 4.740 -0.004 0.000 0.264 101 N C 1.117 176.670 175.510 0.072 0.000 1.197 101 N CA 0.255 53.357 53.050 0.085 0.000 0.927 101 N CB 1.106 39.625 38.487 0.054 0.000 1.065 101 N HN 0.234 nan 8.380 nan 0.000 0.461 102 G N 1.322 110.143 108.800 0.035 0.000 2.598 102 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.215 102 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.215 102 G C 1.156 176.053 174.900 -0.005 0.000 1.131 102 G CA 1.122 46.217 45.100 -0.009 0.000 0.785 102 G HN 0.715 nan 8.290 nan 0.000 0.539 103 T N -2.456 112.104 114.554 0.010 0.000 3.069 103 T HA 0.186 4.534 4.350 -0.004 0.000 0.252 103 T C 0.613 175.323 174.700 0.016 0.000 1.053 103 T CA -0.566 61.539 62.100 0.009 0.000 0.964 103 T CB -0.163 68.710 68.868 0.008 0.000 1.005 103 T HN 0.210 nan 8.240 nan 0.000 0.532 104 N N 3.081 121.797 118.700 0.026 0.000 2.454 104 N HA 0.221 4.959 4.740 -0.004 0.000 0.254 104 N C 0.452 175.979 175.510 0.029 0.000 1.228 104 N CA 0.146 53.215 53.050 0.031 0.000 0.900 104 N CB 0.725 39.239 38.487 0.044 0.000 1.089 104 N HN 0.485 nan 8.380 nan 0.000 0.449 105 T N -0.791 113.780 114.554 0.028 0.000 2.788 105 T HA 0.018 4.366 4.350 -0.004 0.000 0.280 105 T C 1.120 175.843 174.700 0.038 0.000 0.984 105 T CA -0.549 61.569 62.100 0.030 0.000 0.972 105 T CB 1.187 70.071 68.868 0.027 0.000 1.039 105 T HN 0.394 nan 8.240 nan 0.000 0.530 106 Q N 0.044 119.870 119.800 0.043 0.000 2.170 106 Q HA -0.079 4.258 4.340 -0.004 0.000 0.203 106 Q C 2.393 178.422 176.000 0.049 0.000 0.976 106 Q CA 2.344 58.179 55.803 0.054 0.000 0.858 106 Q CB -1.122 27.655 28.738 0.066 0.000 0.907 106 Q HN 0.939 nan 8.270 nan 0.000 0.433 107 T N -0.597 113.981 114.554 0.040 0.000 2.857 107 T HA -0.119 4.229 4.350 -0.004 0.000 0.266 107 T C 1.017 175.733 174.700 0.026 0.000 1.048 107 T CA 1.385 63.504 62.100 0.032 0.000 1.139 107 T CB -0.280 68.604 68.868 0.028 0.000 0.874 107 T HN 0.323 nan 8.240 nan 0.000 0.455 108 D N 1.093 121.509 120.400 0.027 0.000 2.092 108 D HA -0.079 4.559 4.640 -0.004 0.000 0.193 108 D C 2.454 178.770 176.300 0.026 0.000 0.994 108 D CA 1.187 55.201 54.000 0.024 0.000 0.828 108 D CB -0.319 40.497 40.800 0.026 0.000 0.963 108 D HN 0.449 nan 8.370 nan 0.000 0.450 109 R N 0.377 120.897 120.500 0.033 0.000 2.120 109 R HA -0.095 4.243 4.340 -0.004 0.000 0.234 109 R C 1.637 177.954 176.300 0.028 0.000 1.123 109 R CA 1.027 57.148 56.100 0.035 0.000 0.975 109 R CB -0.076 30.252 30.300 0.047 0.000 0.866 109 R HN 0.188 nan 8.270 nan 0.000 0.446 110 D N 0.547 120.964 120.400 0.028 0.000 2.178 110 D HA -0.083 4.555 4.640 -0.004 0.000 0.202 110 D C 1.746 178.050 176.300 0.008 0.000 0.974 110 D CA 1.265 55.276 54.000 0.018 0.000 0.841 110 D CB -0.129 40.682 40.800 0.019 0.000 0.953 110 D HN 0.219 nan 8.370 nan 0.000 0.478 111 A N 0.524 123.350 122.820 0.010 0.000 1.930 111 A HA -0.081 4.237 4.320 -0.004 0.000 0.217 111 A C 2.329 179.916 177.584 0.005 0.000 1.175 111 A CA 0.761 52.801 52.037 0.005 0.000 0.627 111 A CB -0.628 18.376 19.000 0.007 0.000 0.815 111 A HN 0.194 nan 8.150 nan 0.000 0.443 112 L N -1.106 120.122 121.223 0.009 0.000 2.056 112 L HA -0.195 4.142 4.340 -0.004 0.000 0.207 112 L C 2.805 179.678 176.870 0.004 0.000 1.078 112 L CA 1.578 56.423 54.840 0.007 0.000 0.749 112 L CB -0.510 41.556 42.059 0.011 0.000 0.901 112 L HN 0.439 nan 8.230 nan 0.000 0.433 113 Q N 0.658 120.461 119.800 0.005 0.000 2.124 113 Q HA -0.166 4.171 4.340 -0.004 0.000 0.202 113 Q C 2.172 178.170 176.000 -0.004 0.000 0.977 113 Q CA 1.992 57.795 55.803 0.002 0.000 0.850 113 Q CB -0.267 28.474 28.738 0.005 0.000 0.901 113 Q HN 0.420 nan 8.270 nan 0.000 0.429 114 A N 0.347 123.164 122.820 -0.006 0.000 1.908 114 A HA -0.254 4.064 4.320 -0.004 0.000 0.218 114 A C 2.059 179.639 177.584 -0.007 0.000 1.181 114 A CA 1.810 53.841 52.037 -0.010 0.000 0.627 114 A CB -0.779 18.214 19.000 -0.011 0.000 0.818 114 A HN 0.628 nan 8.150 nan 0.000 0.445 115 E N -0.331 119.866 120.200 -0.004 0.000 2.072 115 E HA -0.117 4.231 4.350 -0.004 0.000 0.191 115 E C 1.858 178.456 176.600 -0.004 0.000 0.985 115 E CA 1.279 57.676 56.400 -0.004 0.000 0.801 115 E CB -0.161 29.538 29.700 -0.002 0.000 0.750 115 E HN 0.282 nan 8.360 nan 0.000 0.452 116 V N 0.960 120.872 119.914 -0.004 0.000 2.282 116 V HA -0.327 3.791 4.120 -0.004 0.000 0.249 116 V C 2.391 178.482 176.094 -0.005 0.000 1.057 116 V CA 2.333 64.631 62.300 -0.004 0.000 1.032 116 V CB -0.907 30.914 31.823 -0.004 0.000 0.645 116 V HN 0.431 nan 8.190 nan 0.000 0.447 117 T N -0.969 113.581 114.554 -0.006 0.000 2.720 117 T HA -0.317 4.031 4.350 -0.004 0.000 0.268 117 T C 1.900 176.596 174.700 -0.006 0.000 1.037 117 T CA 1.966 64.062 62.100 -0.007 0.000 1.144 117 T CB -0.278 68.584 68.868 -0.010 0.000 0.864 117 T HN 0.537 nan 8.240 nan 0.000 0.444 118 Q N 0.211 120.007 119.800 -0.006 0.000 2.096 118 Q HA -0.090 4.248 4.340 -0.004 0.000 0.204 118 Q C 2.305 178.303 176.000 -0.004 0.000 0.982 118 Q CA 1.277 57.077 55.803 -0.005 0.000 0.850 118 Q CB -0.285 28.449 28.738 -0.005 0.000 0.901 118 Q HN 0.498 nan 8.270 nan 0.000 0.422 119 L N 0.203 121.423 121.223 -0.004 0.000 2.046 119 L HA -0.243 4.095 4.340 -0.004 0.000 0.208 119 L C 2.571 179.440 176.870 -0.003 0.000 1.077 119 L CA 1.432 56.270 54.840 -0.003 0.000 0.747 119 L CB -0.395 41.662 42.059 -0.004 0.000 0.896 119 L HN 0.280 nan 8.230 nan 0.000 0.432 120 Q N -0.624 119.174 119.800 -0.003 0.000 2.096 120 Q HA -0.194 4.144 4.340 -0.004 0.000 0.204 120 Q C 2.432 178.431 176.000 -0.001 0.000 0.982 120 Q CA 1.838 57.640 55.803 -0.002 0.000 0.850 120 Q CB -0.188 28.549 28.738 -0.002 0.000 0.901 120 Q HN 0.426 nan 8.270 nan 0.000 0.422 121 S N 0.841 116.540 115.700 -0.002 0.000 2.370 121 S HA -0.206 4.262 4.470 -0.004 0.000 0.226 121 S C 1.853 176.453 174.600 -0.001 0.000 1.033 121 S CA 1.513 59.712 58.200 -0.001 0.000 1.011 121 S CB -0.209 62.989 63.200 -0.003 0.000 0.852 121 S HN 0.322 nan 8.310 nan 0.000 0.457 122 E N 1.402 121.601 120.200 -0.001 0.000 2.106 122 E HA -0.023 4.324 4.350 -0.004 0.000 0.192 122 E C 1.753 178.353 176.600 -0.000 0.000 0.984 122 E CA 0.974 57.374 56.400 -0.001 0.000 0.806 122 E CB -0.403 29.296 29.700 -0.002 0.000 0.750 122 E HN 0.547 nan 8.360 nan 0.000 0.458 123 I N 0.250 120.819 120.570 -0.000 0.000 2.202 123 I HA -0.264 3.904 4.170 -0.004 0.000 0.242 123 I C 2.482 178.600 176.117 0.002 0.000 1.091 123 I CA 1.303 62.603 61.300 0.001 0.000 1.368 123 I CB -0.312 37.688 38.000 0.000 0.000 1.058 123 I HN 0.204 nan 8.210 nan 0.000 0.410 124 Q N 1.406 121.208 119.800 0.003 0.000 2.096 124 Q HA -0.258 4.079 4.340 -0.004 0.000 0.204 124 Q C 2.232 178.235 176.000 0.005 0.000 0.982 124 Q CA 1.827 57.633 55.803 0.005 0.000 0.850 124 Q CB -0.352 28.389 28.738 0.004 0.000 0.901 124 Q HN 0.275 nan 8.270 nan 0.000 0.422 125 R N -0.813 119.689 120.500 0.004 0.000 2.070 125 R HA -0.116 4.222 4.340 -0.004 0.000 0.233 125 R C 2.113 178.416 176.300 0.005 0.000 1.137 125 R CA 1.754 57.856 56.100 0.004 0.000 0.945 125 R CB -0.391 29.910 30.300 0.002 0.000 0.845 125 R HN 0.282 nan 8.270 nan 0.000 0.430 126 V N 1.062 120.978 119.914 0.004 0.000 2.332 126 V HA -0.241 3.876 4.120 -0.004 0.000 0.248 126 V C 2.475 178.572 176.094 0.005 0.000 1.055 126 V CA 1.981 64.283 62.300 0.003 0.000 1.038 126 V CB -0.702 31.121 31.823 0.001 0.000 0.651 126 V HN 0.554 nan 8.190 nan 0.000 0.450 127 A N 0.470 123.294 122.820 0.006 0.000 1.930 127 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 127 A C 2.246 179.839 177.584 0.014 0.000 1.175 127 A CA 1.669 53.711 52.037 0.009 0.000 0.627 127 A CB -0.358 18.648 19.000 0.010 0.000 0.815 127 A HN 0.779 nan 8.150 nan 0.000 0.443 128 E N -0.888 119.320 120.200 0.014 0.000 2.318 128 E HA -0.079 4.269 4.350 -0.004 0.000 0.193 128 E C 1.682 178.293 176.600 0.018 0.000 0.998 128 E CA 0.768 57.179 56.400 0.018 0.000 0.859 128 E CB -0.208 29.501 29.700 0.015 0.000 0.812 128 E HN 0.713 nan 8.360 nan 0.000 0.492 129 Q N 0.652 120.461 119.800 0.014 0.000 2.396 129 Q HA 0.109 4.446 4.340 -0.004 0.000 0.220 129 Q C 0.137 176.146 176.000 0.016 0.000 0.900 129 Q CA 0.384 56.195 55.803 0.013 0.000 0.925 129 Q CB 0.767 29.510 28.738 0.008 0.000 1.065 129 Q HN 0.095 nan 8.270 nan 0.000 0.535 130 T N 2.156 116.719 114.554 0.015 0.000 2.871 130 T HA 0.142 4.489 4.350 -0.004 0.000 0.296 130 T C 0.062 174.778 174.700 0.027 0.000 0.998 130 T CA 0.149 62.259 62.100 0.017 0.000 1.162 130 T CB 0.347 69.219 68.868 0.007 0.000 0.947 130 T HN 0.271 nan 8.240 nan 0.000 0.536 131 S N 2.610 118.335 115.700 0.042 0.000 2.596 131 S HA 0.761 5.229 4.470 -0.004 0.000 0.270 131 S C -1.491 173.184 174.600 0.124 0.000 1.155 131 S CA -1.127 57.115 58.200 0.070 0.000 0.827 131 S CB 1.586 64.818 63.200 0.052 0.000 1.130 131 S HN 0.530 nan 8.310 nan 0.000 0.467 132 F N 2.453 122.395 119.950 -0.012 0.000 2.536 132 F HA 0.534 5.060 4.527 -0.002 0.000 0.322 132 F C 0.455 176.264 175.800 0.016 0.000 1.144 132 F CA -0.335 57.662 58.000 -0.006 0.000 0.924 132 F CB 1.188 40.178 39.000 -0.016 0.000 1.181 132 F HN 1.022 nan 8.300 nan 0.000 0.438 133 N N 4.797 123.245 118.700 -0.420 0.000 2.669 133 N HA -0.233 4.504 4.740 -0.004 0.000 0.266 133 N C 0.920 176.400 175.510 -0.050 0.000 1.024 133 N CA 0.884 53.779 53.050 -0.257 0.000 0.766 133 N CB -0.681 37.640 38.487 -0.277 0.000 0.898 133 N HN 1.413 nan 8.380 nan 0.000 0.548 134 G N 0.086 108.867 108.800 -0.031 0.000 2.184 134 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.264 134 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.264 134 G C -0.147 174.785 174.900 0.054 0.000 0.975 134 G CA 0.713 45.819 45.100 0.009 0.000 0.642 134 G HN 0.678 nan 8.290 nan 0.000 0.536 135 Q N 0.751 120.611 119.800 0.100 0.000 2.348 135 Q HA 0.492 4.830 4.340 -0.004 0.000 0.265 135 Q C 0.053 176.143 176.000 0.150 0.000 0.998 135 Q CA -0.895 55.000 55.803 0.153 0.000 0.831 135 Q CB 0.565 29.442 28.738 0.232 0.000 1.251 135 Q HN 0.125 nan 8.270 nan 0.000 0.456 136 K N 4.026 124.505 120.400 0.132 0.000 2.382 136 K HA 0.062 4.379 4.320 -0.004 0.000 0.275 136 K C 0.380 177.051 176.600 0.118 0.000 1.009 136 K CA 0.300 56.650 56.287 0.105 0.000 0.970 136 K CB 0.782 33.337 32.500 0.091 0.000 0.934 136 K HN 0.743 nan 8.250 nan 0.000 0.479 137 L N 1.638 122.872 121.223 0.019 0.000 2.577 137 L HA 0.144 4.482 4.340 -0.004 0.000 0.225 137 L C 1.270 178.109 176.870 -0.053 0.000 1.053 137 L CA 0.327 55.089 54.840 -0.130 0.000 0.866 137 L CB 0.177 42.102 42.059 -0.222 0.000 1.132 137 L HN 0.382 nan 8.230 nan 0.000 0.486 138 L N 0.016 121.239 121.223 0.000 0.000 3.122 138 L HA 0.169 4.506 4.340 -0.004 0.000 0.274 138 L C 0.447 177.338 176.870 0.035 0.000 1.222 138 L CA -0.071 54.775 54.840 0.011 0.000 1.028 138 L CB 0.222 42.278 42.059 -0.006 0.000 1.386 138 L HN 0.180 nan 8.230 nan 0.000 0.578 139 D N -0.511 119.922 120.400 0.054 0.000 2.363 139 D HA 0.141 4.779 4.640 -0.004 0.000 0.214 139 D C 1.369 177.704 176.300 0.059 0.000 1.093 139 D CA 0.623 54.653 54.000 0.050 0.000 0.837 139 D CB 0.844 41.672 40.800 0.048 0.000 0.948 139 D HN 0.218 nan 8.370 nan 0.000 0.507 140 G N 0.731 109.578 108.800 0.078 0.000 2.258 140 G HA2 -0.370 3.588 3.960 -0.004 0.000 0.233 140 G HA3 -0.370 3.588 3.960 -0.004 0.000 0.233 140 G C 1.219 176.173 174.900 0.090 0.000 1.006 140 G CA 0.669 45.815 45.100 0.076 0.000 0.620 140 G HN 0.683 nan 8.290 nan 0.000 0.511 141 S N -0.537 115.225 115.700 0.102 0.000 2.522 141 S HA 0.327 4.795 4.470 -0.004 0.000 0.227 141 S C 0.922 175.598 174.600 0.127 0.000 0.986 141 S CA 0.627 58.883 58.200 0.093 0.000 0.929 141 S CB -0.092 63.158 63.200 0.083 0.000 0.769 141 S HN 0.947 nan 8.310 nan 0.000 0.529 142 F N 3.556 123.523 119.950 0.029 0.000 2.509 142 F HA 0.408 4.933 4.527 -0.004 0.000 0.350 142 F C 0.619 176.439 175.800 0.033 0.000 1.220 142 F CA -1.067 56.955 58.000 0.036 0.000 1.151 142 F CB -0.581 38.445 39.000 0.044 0.000 1.379 142 F HN 0.081 nan 8.300 nan 0.000 0.610 143 N N 3.312 121.856 118.700 -0.260 0.000 2.571 143 N HA 0.202 4.940 4.740 -0.004 0.000 0.189 143 N C 0.508 175.816 175.510 -0.337 0.000 1.154 143 N CA 0.544 53.465 53.050 -0.214 0.000 0.907 143 N CB 0.014 38.407 38.487 -0.157 0.000 0.977 143 N HN 0.777 nan 8.380 nan 0.000 0.449 144 G N -0.401 107.905 108.800 -0.824 0.000 2.663 144 G HA2 0.028 3.986 3.960 -0.004 0.000 0.686 144 G HA3 0.028 3.986 3.960 -0.004 0.000 0.686 144 G C -0.897 173.651 174.900 -0.588 0.000 1.246 144 G CA -0.536 44.171 45.100 -0.654 0.000 0.795 144 G HN 0.513 nan 8.290 nan 0.000 0.627 145 V N -2.654 117.119 119.914 -0.235 0.000 3.087 145 V HA 0.902 5.020 4.120 -0.004 0.000 0.306 145 V C -0.425 175.716 176.094 0.079 0.000 1.187 145 V CA -1.119 61.119 62.300 -0.102 0.000 0.999 145 V CB 1.934 33.702 31.823 -0.092 0.000 1.049 145 V HN 1.148 nan 8.190 nan 0.000 0.431 146 Q N 1.432 121.227 119.800 -0.008 0.000 2.241 146 Q HA 0.717 5.055 4.340 -0.004 0.000 0.254 146 Q C -1.630 174.368 176.000 -0.004 0.000 0.917 146 Q CA -0.192 55.656 55.803 0.074 0.000 0.919 146 Q CB 1.563 30.314 28.738 0.022 0.000 1.237 146 Q HN 0.720 nan 8.270 nan 0.000 0.434 147 F N 1.779 121.814 119.950 0.142 0.000 2.426 147 F HA 0.265 4.789 4.527 -0.005 0.000 0.348 147 F C 0.008 175.884 175.800 0.127 0.000 1.124 147 F CA -0.869 57.230 58.000 0.165 0.000 1.008 147 F CB 1.668 40.862 39.000 0.323 0.000 1.139 147 F HN 0.372 nan 8.300 nan 0.000 0.452 148 Q N 4.649 124.571 119.800 0.203 0.000 2.300 148 Q HA 0.163 4.500 4.340 -0.004 0.000 0.262 148 Q C 0.187 176.296 176.000 0.181 0.000 1.109 148 Q CA 0.315 56.205 55.803 0.145 0.000 0.905 148 Q CB 0.267 29.052 28.738 0.079 0.000 1.280 148 Q HN 0.616 nan 8.270 nan 0.000 0.426 149 I N 1.269 121.939 120.570 0.167 0.000 4.009 149 I HA 0.518 4.686 4.170 -0.004 0.000 0.331 149 I C 0.147 176.319 176.117 0.092 0.000 1.462 149 I CA -0.040 61.350 61.300 0.151 0.000 1.117 149 I CB -0.180 37.927 38.000 0.180 0.000 1.091 149 I HN 0.452 nan 8.210 nan 0.000 0.410 150 G N 0.113 108.958 108.800 0.075 0.000 3.013 150 G HA2 0.618 4.576 3.960 -0.004 0.000 0.278 150 G HA3 0.618 4.576 3.960 -0.004 0.000 0.278 150 G C 0.355 175.283 174.900 0.046 0.000 1.353 150 G CA -0.020 45.111 45.100 0.051 0.000 1.043 150 G HN 0.110 nan 8.290 nan 0.000 0.523 151 A N -0.717 122.123 122.820 0.035 0.000 2.021 151 A HA 0.246 4.564 4.320 -0.004 0.000 0.216 151 A C 0.982 178.582 177.584 0.027 0.000 1.163 151 A CA 0.625 52.680 52.037 0.030 0.000 0.676 151 A CB -0.249 18.765 19.000 0.025 0.000 0.818 151 A HN 0.463 nan 8.150 nan 0.000 0.453 152 N N -0.434 118.281 118.700 0.025 0.000 2.443 152 N HA 0.550 5.288 4.740 -0.004 0.000 0.293 152 N C -0.256 175.267 175.510 0.021 0.000 1.159 152 N CA 0.099 53.161 53.050 0.020 0.000 0.904 152 N CB 1.199 39.696 38.487 0.017 0.000 1.214 152 N HN 0.238 nan 8.380 nan 0.000 0.513 153 A N -0.176 122.654 122.820 0.017 0.000 2.540 153 A HA 0.436 4.754 4.320 -0.004 0.000 0.239 153 A C 1.318 178.911 177.584 0.015 0.000 1.061 153 A CA 0.796 52.842 52.037 0.015 0.000 0.758 153 A CB -0.819 18.188 19.000 0.010 0.000 0.991 153 A HN 1.024 nan 8.150 nan 0.000 0.502 154 G N 1.459 110.269 108.800 0.017 0.000 2.176 154 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.253 154 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.253 154 G C 0.016 174.929 174.900 0.022 0.000 0.979 154 G CA 0.502 45.612 45.100 0.017 0.000 0.641 154 G HN 0.864 nan 8.290 nan 0.000 0.530 155 E N 1.854 122.072 120.200 0.030 0.000 1.924 155 E HA 0.456 4.803 4.350 -0.004 0.000 0.261 155 E C 0.443 177.076 176.600 0.054 0.000 1.088 155 E CA 0.448 56.868 56.400 0.035 0.000 0.909 155 E CB 0.405 30.125 29.700 0.033 0.000 1.112 155 E HN 0.496 nan 8.360 nan 0.000 0.425 156 T N -0.364 114.222 114.554 0.053 0.000 2.906 156 T HA 0.712 5.059 4.350 -0.004 0.000 0.295 156 T C -0.148 174.590 174.700 0.063 0.000 1.075 156 T CA -1.025 61.127 62.100 0.085 0.000 1.005 156 T CB 1.252 70.169 68.868 0.081 0.000 1.136 156 T HN 0.302 nan 8.240 nan 0.000 0.498 157 I N -0.986 119.640 120.570 0.093 0.000 2.608 157 I HA 0.866 5.034 4.170 -0.004 0.000 0.295 157 I C 0.019 176.200 176.117 0.107 0.000 1.049 157 I CA -1.268 60.034 61.300 0.003 0.000 1.063 157 I CB 1.937 39.824 38.000 -0.188 0.000 1.248 157 I HN 0.903 nan 8.210 nan 0.000 0.424 158 G N 4.333 113.173 108.800 0.066 0.000 2.389 158 G HA2 0.557 4.515 3.960 -0.004 0.000 0.328 158 G HA3 0.557 4.515 3.960 -0.004 0.000 0.328 158 G C -0.625 174.375 174.900 0.167 0.000 1.133 158 G CA -0.626 44.571 45.100 0.162 0.000 0.891 158 G HN 0.507 nan 8.290 nan 0.000 0.485 159 V N 1.445 121.563 119.914 0.339 0.000 2.498 159 V HA 0.269 4.386 4.120 -0.004 0.000 0.279 159 V C 0.879 177.139 176.094 0.277 0.000 1.048 159 V CA -0.431 62.078 62.300 0.347 0.000 0.967 159 V CB 1.217 33.379 31.823 0.566 0.000 0.988 159 V HN 0.739 nan 8.190 nan 0.000 0.473 160 S N 3.560 119.386 115.700 0.209 0.000 2.593 160 S HA 0.207 4.675 4.470 -0.004 0.000 0.269 160 S C 0.326 175.073 174.600 0.245 0.000 1.334 160 S CA -0.607 57.686 58.200 0.155 0.000 1.015 160 S CB 0.376 63.637 63.200 0.101 0.000 0.912 160 S HN 0.865 nan 8.310 nan 0.000 0.541 161 K N 1.308 121.795 120.400 0.144 0.000 2.469 161 K HA 0.180 4.498 4.320 -0.004 0.000 0.274 161 K C -0.839 175.919 176.600 0.263 0.000 0.983 161 K CA 0.309 56.709 56.287 0.188 0.000 0.974 161 K CB 0.106 32.646 32.500 0.067 0.000 0.913 161 K HN 0.427 nan 8.250 nan 0.000 0.493 162 I N 3.814 124.600 120.570 0.359 0.000 2.441 162 I HA 0.178 4.346 4.170 -0.004 0.000 0.295 162 I C 0.471 176.667 176.117 0.132 0.000 0.994 162 I CA -1.434 59.984 61.300 0.196 0.000 1.144 162 I CB 1.819 39.878 38.000 0.099 0.000 1.314 162 I HN 0.794 nan 8.210 nan 0.000 0.445 163 M N 3.372 123.019 119.600 0.078 0.000 2.235 163 M HA -0.001 4.477 4.480 -0.004 0.000 0.316 163 M C 0.037 176.368 176.300 0.052 0.000 1.035 163 M CA 0.735 56.068 55.300 0.055 0.000 1.084 163 M CB -0.145 32.475 32.600 0.035 0.000 1.529 163 M HN 0.562 nan 8.290 nan 0.000 0.440 164 N N 1.820 120.547 118.700 0.045 0.000 2.421 164 N HA 0.334 5.072 4.740 -0.004 0.000 0.260 164 N C 0.427 175.953 175.510 0.026 0.000 1.173 164 N CA -0.045 53.028 53.050 0.038 0.000 0.960 164 N CB 0.625 39.133 38.487 0.035 0.000 1.273 164 N HN 0.808 nan 8.380 nan 0.000 0.497 165 A N 3.269 126.103 122.820 0.023 0.000 2.238 165 A HA -0.012 4.306 4.320 -0.004 0.000 0.208 165 A C 0.837 178.428 177.584 0.012 0.000 1.177 165 A CA 0.157 52.203 52.037 0.014 0.000 0.804 165 A CB 0.008 19.013 19.000 0.009 0.000 0.823 165 A HN 0.735 nan 8.150 nan 0.000 0.482 166 Q N -0.102 119.707 119.800 0.016 0.000 2.386 166 Q HA 0.097 4.435 4.340 -0.004 0.000 0.282 166 Q C 1.523 177.529 176.000 0.011 0.000 1.050 166 Q CA 0.591 56.402 55.803 0.013 0.000 0.918 166 Q CB 0.514 29.262 28.738 0.016 0.000 1.266 166 Q HN 0.594 nan 8.270 nan 0.000 0.423 167 T N -1.784 112.775 114.554 0.008 0.000 2.929 167 T HA -0.123 4.225 4.350 -0.004 0.000 0.271 167 T C 1.557 176.261 174.700 0.007 0.000 1.085 167 T CA 0.954 63.058 62.100 0.006 0.000 1.125 167 T CB -0.061 68.809 68.868 0.005 0.000 0.874 167 T HN 0.603 nan 8.240 nan 0.000 0.494 168 A N 0.537 123.362 122.820 0.009 0.000 2.209 168 A HA 0.294 4.612 4.320 -0.004 0.000 0.212 168 A C 2.393 179.983 177.584 0.010 0.000 1.158 168 A CA 1.243 53.285 52.037 0.010 0.000 0.742 168 A CB -0.482 18.524 19.000 0.011 0.000 0.790 168 A HN 0.562 nan 8.150 nan 0.000 0.472 169 S N -1.800 113.907 115.700 0.011 0.000 2.882 169 S HA 0.248 4.716 4.470 -0.004 0.000 0.258 169 S C 0.423 175.029 174.600 0.010 0.000 1.081 169 S CA -0.325 57.882 58.200 0.012 0.000 0.886 169 S CB -0.388 62.821 63.200 0.016 0.000 0.855 169 S HN 0.357 nan 8.310 nan 0.000 0.467 170 L N 2.711 123.940 121.223 0.009 0.000 2.584 170 L HA 0.325 4.663 4.340 -0.004 0.000 0.272 170 L C 1.374 178.246 176.870 0.004 0.000 1.195 170 L CA 1.506 56.350 54.840 0.007 0.000 0.920 170 L CB 0.289 42.352 42.059 0.006 0.000 1.173 170 L HN 0.715 nan 8.230 nan 0.000 0.489 171 G N 2.303 111.105 108.800 0.004 0.000 2.232 171 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.226 171 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.226 171 G C 0.727 175.629 174.900 0.002 0.000 0.996 171 G CA -0.006 45.095 45.100 0.001 0.000 0.626 171 G HN 1.687 nan 8.290 nan 0.000 0.509 172 G N -0.613 108.189 108.800 0.004 0.000 2.512 172 G HA2 0.171 4.128 3.960 -0.004 0.000 0.240 172 G HA3 0.171 4.128 3.960 -0.004 0.000 0.240 172 G C 0.304 175.206 174.900 0.003 0.000 1.246 172 G CA 0.834 45.937 45.100 0.005 0.000 0.919 172 G HN 1.894 nan 8.290 nan 0.000 0.577 173 S N -0.840 114.861 115.700 0.003 0.000 2.576 173 S HA 0.584 5.052 4.470 -0.004 0.000 0.276 173 S C -0.316 174.284 174.600 -0.000 0.000 1.339 173 S CA 0.393 58.595 58.200 0.002 0.000 1.039 173 S CB 0.828 64.030 63.200 0.003 0.000 0.902 173 S HN 1.502 nan 8.310 nan 0.000 0.516 174 L N 4.323 125.546 121.223 0.000 0.000 2.482 174 L HA 0.522 4.860 4.340 -0.004 0.000 0.269 174 L C -0.930 175.940 176.870 -0.000 0.000 0.967 174 L CA 0.081 54.920 54.840 -0.002 0.000 0.851 174 L CB 2.126 44.183 42.059 -0.004 0.000 1.242 174 L HN 0.665 nan 8.230 nan 0.000 0.404 175 T N 4.956 119.509 114.554 -0.002 0.000 2.807 175 T HA 0.899 5.247 4.350 -0.004 0.000 0.279 175 T C -0.889 173.810 174.700 -0.002 0.000 0.993 175 T CA -0.781 61.319 62.100 0.000 0.000 0.970 175 T CB 1.486 70.354 68.868 0.001 0.000 0.950 175 T HN 0.668 nan 8.240 nan 0.000 0.441 176 R N 0.610 121.110 120.500 -0.001 0.000 2.728 176 R HA 0.435 4.773 4.340 -0.004 0.000 0.274 176 R C -1.613 174.687 176.300 -0.001 0.000 1.030 176 R CA -0.770 55.328 56.100 -0.003 0.000 0.876 176 R CB 0.093 30.390 30.300 -0.006 0.000 1.259 176 R HN 0.479 nan 8.270 nan 0.000 0.468 177 T N 2.068 116.619 114.554 -0.005 0.000 2.817 177 T HA 0.455 4.803 4.350 -0.004 0.000 0.293 177 T C -0.138 174.559 174.700 -0.006 0.000 0.964 177 T CA 0.046 62.143 62.100 -0.005 0.000 1.085 177 T CB 0.774 69.634 68.868 -0.013 0.000 0.921 177 T HN 0.641 nan 8.240 nan 0.000 0.502 178 T N -0.507 114.051 114.554 0.008 0.000 2.906 178 T HA 0.752 5.100 4.350 -0.004 0.000 0.295 178 T C -0.707 174.021 174.700 0.045 0.000 1.061 178 T CA -0.944 61.169 62.100 0.021 0.000 1.000 178 T CB 2.010 70.898 68.868 0.034 0.000 1.103 178 T HN 0.428 nan 8.240 nan 0.000 0.486 179 S N 0.842 116.587 115.700 0.076 0.000 2.668 179 S HA 0.618 5.085 4.470 -0.004 0.000 0.277 179 S C -1.186 173.594 174.600 0.299 0.000 1.170 179 S CA -0.528 57.780 58.200 0.180 0.000 0.994 179 S CB 1.363 64.661 63.200 0.163 0.000 1.051 179 S HN 0.930 nan 8.310 nan 0.000 0.484 180 T N 5.674 120.391 114.554 0.272 0.000 2.792 180 T HA 0.625 4.972 4.350 -0.004 0.000 0.280 180 T C -0.067 174.720 174.700 0.145 0.000 0.990 180 T CA -0.516 61.722 62.100 0.230 0.000 0.960 180 T CB 0.667 69.614 68.868 0.131 0.000 0.939 180 T HN 0.737 nan 8.240 nan 0.000 0.439 181 I N -0.501 120.107 120.570 0.063 0.000 2.910 181 I HA 0.710 4.878 4.170 -0.004 0.000 0.310 181 I C -0.720 175.351 176.117 -0.077 0.000 1.043 181 I CA -1.005 60.202 61.300 -0.154 0.000 1.053 181 I CB 1.912 39.578 38.000 -0.557 0.000 1.242 181 I HN 0.367 nan 8.210 nan 0.000 0.452 182 D N 1.834 122.178 120.400 -0.093 0.000 2.181 182 D HA 0.408 5.046 4.640 -0.004 0.000 0.248 182 D C 0.841 177.099 176.300 -0.070 0.000 1.020 182 D CA -0.207 53.770 54.000 -0.039 0.000 0.891 182 D CB 2.450 43.237 40.800 -0.021 0.000 1.187 182 D HN 0.777 nan 8.370 nan 0.000 0.443 183 A N 2.320 125.129 122.820 -0.019 0.000 1.940 183 A HA -0.201 4.117 4.320 -0.004 0.000 0.219 183 A C 1.957 179.515 177.584 -0.043 0.000 1.176 183 A CA 2.404 54.412 52.037 -0.049 0.000 0.631 183 A CB -0.962 18.059 19.000 0.036 0.000 0.814 183 A HN 0.741 nan 8.150 nan 0.000 0.446 184 T N -2.503 112.039 114.554 -0.019 0.000 3.077 184 T HA -0.095 4.253 4.350 -0.004 0.000 0.269 184 T C 0.904 175.594 174.700 -0.017 0.000 1.146 184 T CA 1.352 63.445 62.100 -0.011 0.000 1.091 184 T CB -0.401 68.465 68.868 -0.003 0.000 0.892 184 T HN 0.399 nan 8.240 nan 0.000 0.533 185 D N 1.472 121.840 120.400 -0.053 0.000 2.269 185 D HA 0.078 4.715 4.640 -0.004 0.000 0.208 185 D C 0.869 177.133 176.300 -0.061 0.000 0.963 185 D CA 0.421 54.377 54.000 -0.074 0.000 0.864 185 D CB -0.232 40.486 40.800 -0.138 0.000 0.936 185 D HN 0.453 nan 8.370 nan 0.000 0.505 186 L N 1.847 123.046 121.223 -0.039 0.000 2.533 186 L HA 0.101 4.439 4.340 -0.004 0.000 0.239 186 L C 1.451 178.394 176.870 0.122 0.000 1.376 186 L CA -0.122 54.722 54.840 0.006 0.000 1.240 186 L CB -0.479 41.580 42.059 0.000 0.000 1.487 186 L HN -0.055 nan 8.230 nan 0.000 0.419 187 T N -3.848 110.742 114.554 0.060 0.000 3.113 187 T HA -0.065 4.283 4.350 -0.004 0.000 0.263 187 T C 1.167 175.821 174.700 -0.077 0.000 1.143 187 T CA 0.555 62.695 62.100 0.066 0.000 1.090 187 T CB -0.082 68.796 68.868 0.016 0.000 0.922 187 T HN 0.330 nan 8.240 nan 0.000 0.521 188 K N 0.800 121.142 120.400 -0.098 0.000 2.861 188 K HA 0.235 4.552 4.320 -0.004 0.000 0.210 188 K C 0.456 176.937 176.600 -0.197 0.000 1.112 188 K CA -0.454 55.709 56.287 -0.207 0.000 1.076 188 K CB 0.163 32.592 32.500 -0.118 0.000 0.853 188 K HN 0.579 nan 8.250 nan 0.000 0.463 189 Y N -0.337 119.947 120.300 -0.028 0.000 2.384 189 Y HA -0.226 4.323 4.550 -0.003 0.000 0.289 189 Y C 1.253 177.144 175.900 -0.015 0.000 1.152 189 Y CA 1.396 59.481 58.100 -0.025 0.000 1.258 189 Y CB -0.776 37.669 38.460 -0.025 0.000 0.979 189 Y HN 0.181 nan 8.280 nan 0.000 0.549 190 D N -0.297 119.875 120.400 -0.381 0.000 2.183 190 D HA -0.068 4.570 4.640 -0.004 0.000 0.203 190 D C 0.422 176.669 176.300 -0.088 0.000 0.969 190 D CA 0.961 54.853 54.000 -0.180 0.000 0.842 190 D CB -0.865 39.750 40.800 -0.308 0.000 0.957 190 D HN 0.226 nan 8.370 nan 0.000 0.484 191 T N 1.218 115.707 114.554 -0.108 0.000 2.784 191 T HA 0.430 4.778 4.350 -0.004 0.000 0.291 191 T C 0.459 175.147 174.700 -0.020 0.000 0.942 191 T CA -0.135 61.930 62.100 -0.058 0.000 1.161 191 T CB 0.725 69.557 68.868 -0.060 0.000 0.885 191 T HN 0.365 nan 8.240 nan 0.000 0.534 192 A N 4.727 127.542 122.820 -0.009 0.000 2.366 192 A HA 0.633 4.951 4.320 -0.004 0.000 0.249 192 A C 0.229 177.817 177.584 0.006 0.000 1.084 192 A CA -0.442 51.598 52.037 0.005 0.000 0.794 192 A CB 0.188 19.192 19.000 0.006 0.000 1.034 192 A HN 0.843 nan 8.150 nan 0.000 0.491 193 M N 1.179 120.787 119.600 0.013 0.000 2.243 193 M HA 0.523 5.001 4.480 -0.004 0.000 0.324 193 M C -0.009 176.298 176.300 0.012 0.000 1.031 193 M CA -0.094 55.215 55.300 0.014 0.000 0.949 193 M CB 2.094 34.707 32.600 0.021 0.000 1.615 193 M HN 0.798 nan 8.290 nan 0.000 0.430 194 A N 2.286 125.112 122.820 0.010 0.000 2.306 194 A HA 0.870 5.188 4.320 -0.004 0.000 0.330 194 A C -0.014 177.576 177.584 0.009 0.000 1.146 194 A CA -0.810 51.232 52.037 0.008 0.000 0.827 194 A CB 0.794 19.797 19.000 0.006 0.000 1.178 194 A HN 0.921 nan 8.150 nan 0.000 0.490 195 A N 0.418 123.243 122.820 0.008 0.000 2.563 195 A HA 0.443 4.760 4.320 -0.004 0.000 0.256 195 A C 1.458 179.046 177.584 0.006 0.000 1.056 195 A CA 1.121 53.162 52.037 0.007 0.000 0.775 195 A CB -1.003 18.000 19.000 0.004 0.000 0.973 195 A HN 2.701 nan 8.150 nan 0.000 0.516 196 G N 2.206 111.011 108.800 0.008 0.000 2.255 196 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.196 196 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.196 196 G C 0.498 175.405 174.900 0.011 0.000 0.998 196 G CA 0.578 45.682 45.100 0.008 0.000 0.656 196 G HN 0.609 nan 8.290 nan 0.000 0.490 197 D N -0.365 120.044 120.400 0.015 0.000 2.183 197 D HA 0.197 4.835 4.640 -0.004 0.000 0.203 197 D C 0.909 177.226 176.300 0.028 0.000 0.969 197 D CA 1.061 55.072 54.000 0.019 0.000 0.842 197 D CB 0.395 41.206 40.800 0.019 0.000 0.957 197 D HN 0.487 nan 8.370 nan 0.000 0.484 198 L N 0.296 121.537 121.223 0.030 0.000 2.409 198 L HA 0.403 4.741 4.340 -0.004 0.000 0.272 198 L C -0.779 176.105 176.870 0.023 0.000 0.980 198 L CA -0.343 54.520 54.840 0.039 0.000 0.826 198 L CB 1.995 44.091 42.059 0.062 0.000 1.268 198 L HN -0.097 nan 8.230 nan 0.000 0.407 199 T N 2.878 117.441 114.554 0.015 0.000 2.887 199 T HA 0.754 5.102 4.350 -0.004 0.000 0.288 199 T C -0.658 174.033 174.700 -0.015 0.000 1.021 199 T CA -0.732 61.367 62.100 -0.001 0.000 1.000 199 T CB 1.678 70.545 68.868 -0.002 0.000 1.034 199 T HN 0.351 nan 8.240 nan 0.000 0.467 200 I N 2.831 123.383 120.570 -0.030 0.000 2.439 200 I HA 0.383 4.551 4.170 -0.004 0.000 0.285 200 I C -0.145 175.946 176.117 -0.043 0.000 1.021 200 I CA -0.655 60.613 61.300 -0.054 0.000 1.091 200 I CB 0.918 38.871 38.000 -0.077 0.000 1.242 200 I HN 0.811 nan 8.210 nan 0.000 0.439 201 N N 5.254 123.929 118.700 -0.042 0.000 2.707 201 N HA -0.221 4.517 4.740 -0.004 0.000 0.253 201 N C 1.206 176.702 175.510 -0.023 0.000 0.998 201 N CA 1.365 54.397 53.050 -0.031 0.000 0.751 201 N CB -0.940 37.528 38.487 -0.032 0.000 0.920 201 N HN 1.136 nan 8.380 nan 0.000 0.539 202 G N -3.271 105.518 108.800 -0.019 0.000 2.234 202 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.260 202 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.260 202 G C 0.053 174.944 174.900 -0.014 0.000 0.987 202 G CA 0.328 45.419 45.100 -0.014 0.000 0.625 202 G HN 0.531 nan 8.290 nan 0.000 0.532 203 V N 1.670 121.572 119.914 -0.019 0.000 2.432 203 V HA 0.487 4.605 4.120 -0.004 0.000 0.275 203 V C 0.350 176.435 176.094 -0.015 0.000 1.043 203 V CA -0.415 61.873 62.300 -0.019 0.000 0.925 203 V CB 1.638 33.446 31.823 -0.025 0.000 0.985 203 V HN 0.380 nan 8.190 nan 0.000 0.466 204 D N 3.430 123.824 120.400 -0.010 0.000 2.390 204 D HA 0.112 4.750 4.640 -0.004 0.000 0.249 204 D C 0.998 177.295 176.300 -0.004 0.000 1.144 204 D CA -0.079 53.918 54.000 -0.005 0.000 0.880 204 D CB 1.874 42.672 40.800 -0.003 0.000 1.182 204 D HN 0.366 nan 8.370 nan 0.000 0.451 205 V N 1.893 121.807 119.914 0.002 0.000 3.041 205 V HA 0.359 4.476 4.120 -0.004 0.000 0.260 205 V C 1.202 177.300 176.094 0.008 0.000 1.105 205 V CA 0.857 63.160 62.300 0.005 0.000 1.125 205 V CB -1.337 30.494 31.823 0.014 0.000 0.730 205 V HN 0.877 nan 8.190 nan 0.000 0.479 206 G N 1.254 110.059 108.800 0.008 0.000 2.660 206 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.247 206 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.247 206 G C -0.307 174.600 174.900 0.012 0.000 1.328 206 G CA -0.300 44.804 45.100 0.008 0.000 0.884 206 G HN 0.922 nan 8.290 nan 0.000 0.531 207 K N -0.094 120.313 120.400 0.011 0.000 2.295 207 K HA 0.588 4.906 4.320 -0.004 0.000 0.270 207 K C -0.185 176.425 176.600 0.016 0.000 1.011 207 K CA -0.036 56.259 56.287 0.013 0.000 0.953 207 K CB 1.291 33.798 32.500 0.010 0.000 0.956 207 K HN 0.691 nan 8.250 nan 0.000 0.477 208 I N 2.250 122.831 120.570 0.019 0.000 2.512 208 I HA 0.086 4.254 4.170 -0.004 0.000 0.287 208 I C -0.609 175.522 176.117 0.023 0.000 1.069 208 I CA -0.983 60.330 61.300 0.023 0.000 1.056 208 I CB 2.074 40.091 38.000 0.028 0.000 1.229 208 I HN 0.539 nan 8.210 nan 0.000 0.429 209 D N 4.350 124.764 120.400 0.024 0.000 2.368 209 D HA 0.241 4.878 4.640 -0.004 0.000 0.240 209 D C 0.379 176.699 176.300 0.034 0.000 1.169 209 D CA 0.035 54.051 54.000 0.025 0.000 0.906 209 D CB 1.075 41.890 40.800 0.025 0.000 1.187 209 D HN 0.589 nan 8.370 nan 0.000 0.435 210 A N 0.613 123.453 122.820 0.033 0.000 2.567 210 A HA 0.415 4.733 4.320 -0.004 0.000 0.240 210 A C 0.229 177.859 177.584 0.076 0.000 1.053 210 A CA 0.190 52.255 52.037 0.046 0.000 0.755 210 A CB -0.067 18.953 19.000 0.033 0.000 0.978 210 A HN 0.536 nan 8.150 nan 0.000 0.507 211 A N 1.950 124.847 122.820 0.129 0.000 2.294 211 A HA 0.613 4.931 4.320 -0.004 0.000 0.330 211 A C 1.210 178.939 177.584 0.242 0.000 1.133 211 A CA 0.247 52.378 52.037 0.157 0.000 0.836 211 A CB 1.082 20.172 19.000 0.151 0.000 1.190 211 A HN 1.244 nan 8.150 nan 0.000 0.492 212 S N -0.577 115.186 115.700 0.104 0.000 2.458 212 S HA 0.109 4.576 4.470 -0.004 0.000 0.223 212 S C 0.868 175.366 174.600 -0.170 0.000 1.019 212 S CA 1.383 59.624 58.200 0.069 0.000 0.937 212 S CB -0.211 63.000 63.200 0.018 0.000 0.788 212 S HN 1.277 nan 8.310 nan 0.000 0.511 213 T N -2.587 111.720 114.554 -0.412 0.000 2.883 213 T HA 0.774 5.122 4.350 -0.004 0.000 0.296 213 T C 0.958 175.135 174.700 -0.871 0.000 1.117 213 T CA -0.218 61.390 62.100 -0.820 0.000 1.006 213 T CB 1.260 69.915 68.868 -0.355 0.000 1.191 213 T HN -0.015 nan 8.240 nan 0.000 0.508 214 A N 0.570 122.876 122.820 -0.856 0.000 1.940 214 A HA -0.103 4.215 4.320 -0.004 0.000 0.219 214 A C 2.162 179.660 177.584 -0.144 0.000 1.176 214 A CA 1.837 53.714 52.037 -0.267 0.000 0.631 214 A CB -1.098 17.845 19.000 -0.096 0.000 0.814 214 A HN 0.822 nan 8.150 nan 0.000 0.446 215 Q N -0.576 119.147 119.800 -0.128 0.000 2.167 215 Q HA -0.110 4.228 4.340 -0.004 0.000 0.202 215 Q C 1.942 177.943 176.000 0.002 0.000 0.970 215 Q CA 1.537 57.338 55.803 -0.003 0.000 0.855 215 Q CB -0.240 28.532 28.738 0.056 0.000 0.911 215 Q HN 0.876 nan 8.270 nan 0.000 0.438 216 E N 0.292 120.463 120.200 -0.049 0.000 2.072 216 E HA -0.247 4.101 4.350 -0.004 0.000 0.191 216 E C 1.923 178.512 176.600 -0.019 0.000 0.985 216 E CA 0.910 57.302 56.400 -0.014 0.000 0.801 216 E CB 0.078 29.763 29.700 -0.025 0.000 0.750 216 E HN 0.059 nan 8.360 nan 0.000 0.452 217 R N 0.898 121.382 120.500 -0.027 0.000 2.092 217 R HA -0.043 4.295 4.340 -0.004 0.000 0.231 217 R C 2.016 178.264 176.300 -0.087 0.000 1.119 217 R CA 1.729 57.822 56.100 -0.011 0.000 0.970 217 R CB -0.949 29.382 30.300 0.051 0.000 0.864 217 R HN 0.233 nan 8.270 nan 0.000 0.440 218 A N 0.522 123.228 122.820 -0.190 0.000 1.892 218 A HA -0.165 4.152 4.320 -0.004 0.000 0.218 218 A C 2.433 179.732 177.584 -0.475 0.000 1.188 218 A CA 2.294 54.065 52.037 -0.443 0.000 0.631 218 A CB -1.311 17.236 19.000 -0.756 0.000 0.822 218 A HN 0.515 nan 8.150 nan 0.000 0.447 219 A N -1.108 121.550 122.820 -0.271 0.000 1.902 219 A HA -0.213 4.104 4.320 -0.004 0.000 0.217 219 A C 2.140 179.729 177.584 0.007 0.000 1.181 219 A CA 1.734 53.768 52.037 -0.004 0.000 0.623 219 A CB -0.575 18.520 19.000 0.158 0.000 0.818 219 A HN 0.682 nan 8.150 nan 0.000 0.443 220 Q N -0.556 119.240 119.800 -0.006 0.000 2.079 220 Q HA -0.060 4.277 4.340 -0.004 0.000 0.200 220 Q C 2.105 178.116 176.000 0.019 0.000 0.974 220 Q CA 1.373 57.185 55.803 0.015 0.000 0.840 220 Q CB -0.290 28.459 28.738 0.019 0.000 0.898 220 Q HN 0.669 nan 8.270 nan 0.000 0.430 221 L N -0.038 121.189 121.223 0.007 0.000 2.046 221 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 221 L C 2.415 179.320 176.870 0.057 0.000 1.077 221 L CA 1.189 56.058 54.840 0.049 0.000 0.747 221 L CB -0.567 41.541 42.059 0.082 0.000 0.896 221 L HN 0.269 nan 8.230 nan 0.000 0.432 222 T N -0.979 113.592 114.554 0.028 0.000 2.684 222 T HA -0.269 4.078 4.350 -0.004 0.000 0.267 222 T C 1.752 176.488 174.700 0.060 0.000 1.036 222 T CA 1.766 63.901 62.100 0.058 0.000 1.148 222 T CB -0.135 68.781 68.868 0.081 0.000 0.863 222 T HN 0.384 nan 8.240 nan 0.000 0.436 223 E N 0.868 121.100 120.200 0.054 0.000 2.072 223 E HA -0.074 4.274 4.350 -0.004 0.000 0.191 223 E C 2.348 178.970 176.600 0.036 0.000 0.985 223 E CA 1.015 57.445 56.400 0.050 0.000 0.801 223 E CB -0.251 29.478 29.700 0.048 0.000 0.750 223 E HN 0.455 nan 8.360 nan 0.000 0.452 224 A N 0.919 123.759 122.820 0.033 0.000 1.873 224 A HA -0.128 4.190 4.320 -0.004 0.000 0.215 224 A C 2.211 179.805 177.584 0.017 0.000 1.186 224 A CA 1.283 53.335 52.037 0.024 0.000 0.616 224 A CB -0.648 18.369 19.000 0.027 0.000 0.823 224 A HN 0.354 nan 8.150 nan 0.000 0.442 225 I N 0.225 120.807 120.570 0.020 0.000 2.208 225 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 225 I C 1.858 177.978 176.117 0.004 0.000 1.097 225 I CA 1.328 62.628 61.300 0.000 0.000 1.363 225 I CB -0.369 37.622 38.000 -0.015 0.000 1.051 225 I HN 0.298 nan 8.210 nan 0.000 0.413 226 N N 0.504 119.218 118.700 0.023 0.000 2.409 226 N HA -0.071 4.666 4.740 -0.004 0.000 0.179 226 N C 1.776 177.301 175.510 0.026 0.000 1.032 226 N CA 0.654 53.726 53.050 0.036 0.000 0.898 226 N CB -0.251 38.269 38.487 0.056 0.000 0.971 226 N HN 0.276 nan 8.380 nan 0.000 0.441 227 R N 0.387 120.896 120.500 0.014 0.000 2.105 227 R HA -0.078 4.259 4.340 -0.004 0.000 0.239 227 R C 1.346 177.632 176.300 -0.024 0.000 1.135 227 R CA 1.361 57.460 56.100 -0.002 0.000 0.967 227 R CB -0.034 30.265 30.300 -0.000 0.000 0.861 227 R HN 0.218 nan 8.270 nan 0.000 0.442 228 V N -2.577 117.323 119.914 -0.022 0.000 3.376 228 V HA 0.140 4.258 4.120 -0.004 0.000 0.313 228 V C 1.652 177.722 176.094 -0.040 0.000 1.393 228 V CA 0.600 62.876 62.300 -0.040 0.000 1.125 228 V CB 0.739 32.543 31.823 -0.032 0.000 1.037 228 V HN 0.106 nan 8.190 nan 0.000 0.440 229 S N 2.977 118.669 115.700 -0.013 0.000 2.370 229 S HA -0.233 4.235 4.470 -0.004 0.000 0.226 229 S C 2.204 176.821 174.600 0.030 0.000 1.033 229 S CA 2.572 60.795 58.200 0.039 0.000 1.011 229 S CB -0.579 62.692 63.200 0.118 0.000 0.852 229 S HN 1.066 nan 8.310 nan 0.000 0.457 230 S N 0.179 115.777 115.700 -0.171 0.000 2.474 230 S HA 0.008 4.476 4.470 -0.004 0.000 0.235 230 S C 1.727 176.182 174.600 -0.241 0.000 0.997 230 S CA 0.513 58.401 58.200 -0.521 0.000 0.949 230 S CB -0.296 62.216 63.200 -1.146 0.000 0.766 230 S HN 0.577 nan 8.310 nan 0.000 0.517 231 Q N 1.221 120.941 119.800 -0.134 0.000 2.324 231 Q HA 0.071 4.408 4.340 -0.004 0.000 0.207 231 Q C 2.331 178.308 176.000 -0.038 0.000 0.928 231 Q CA 1.691 57.445 55.803 -0.082 0.000 0.890 231 Q CB -0.701 27.992 28.738 -0.075 0.000 1.001 231 Q HN 0.855 nan 8.270 nan 0.000 0.517 232 T N -1.862 112.677 114.554 -0.026 0.000 3.051 232 T HA 0.054 4.401 4.350 -0.004 0.000 0.255 232 T C 0.659 175.359 174.700 0.001 0.000 1.085 232 T CA 0.329 62.419 62.100 -0.018 0.000 1.109 232 T CB 0.065 68.915 68.868 -0.029 0.000 0.921 232 T HN 0.160 nan 8.240 nan 0.000 0.488 233 N N 0.334 119.056 118.700 0.036 0.000 2.782 233 N HA -0.117 4.621 4.740 -0.004 0.000 0.251 233 N C -0.851 174.678 175.510 0.032 0.000 1.101 233 N CA 0.650 53.740 53.050 0.066 0.000 0.764 233 N CB -1.785 36.732 38.487 0.049 0.000 1.122 233 N HN 0.450 nan 8.380 nan 0.000 0.561 234 V N -0.093 119.828 119.914 0.012 0.000 2.487 234 V HA 0.812 4.930 4.120 -0.004 0.000 0.298 234 V C 0.842 176.929 176.094 -0.012 0.000 1.028 234 V CA -0.392 61.890 62.300 -0.029 0.000 0.860 234 V CB 1.978 33.750 31.823 -0.084 0.000 0.991 234 V HN 0.257 nan 8.190 nan 0.000 0.427 235 G N 2.713 111.505 108.800 -0.013 0.000 2.473 235 G HA2 0.797 4.755 3.960 -0.004 0.000 0.321 235 G HA3 0.797 4.755 3.960 -0.004 0.000 0.321 235 G C -0.937 173.956 174.900 -0.013 0.000 1.200 235 G CA -0.466 44.638 45.100 0.008 0.000 0.963 235 G HN 1.069 nan 8.290 nan 0.000 0.483 236 A N 0.172 123.002 122.820 0.017 0.000 2.342 236 A HA 0.789 5.107 4.320 -0.004 0.000 0.323 236 A C -0.251 177.385 177.584 0.086 0.000 1.125 236 A CA -0.598 51.466 52.037 0.044 0.000 0.785 236 A CB 1.860 20.891 19.000 0.051 0.000 1.221 236 A HN 1.026 nan 8.150 nan 0.000 0.463 237 S N 1.270 117.038 115.700 0.113 0.000 2.552 237 S HA 0.504 4.972 4.470 -0.004 0.000 0.314 237 S C -1.337 173.393 174.600 0.215 0.000 1.099 237 S CA -0.313 57.967 58.200 0.133 0.000 1.070 237 S CB 0.453 63.707 63.200 0.090 0.000 0.998 237 S HN 0.638 nan 8.310 nan 0.000 0.474 238 Y N 4.450 124.785 120.300 0.057 0.000 2.504 238 Y HA 0.278 4.826 4.550 -0.002 0.000 0.339 238 Y C -0.003 175.919 175.900 0.037 0.000 0.974 238 Y CA -0.929 57.204 58.100 0.055 0.000 1.232 238 Y CB 0.388 38.880 38.460 0.053 0.000 1.108 238 Y HN 0.545 nan 8.280 nan 0.000 0.509 239 D N 6.167 126.625 120.400 0.097 0.000 2.359 239 D HA 0.032 4.669 4.640 -0.004 0.000 0.250 239 D C 0.491 176.664 176.300 -0.211 0.000 1.264 239 D CA 0.296 54.266 54.000 -0.050 0.000 0.911 239 D CB 1.099 41.912 40.800 0.022 0.000 1.056 239 D HN 0.678 nan 8.370 nan 0.000 0.499 240 K N 1.429 121.609 120.400 -0.367 0.000 2.288 240 K HA -0.048 4.270 4.320 -0.004 0.000 0.201 240 K C 1.648 178.139 176.600 -0.182 0.000 1.048 240 K CA 0.751 56.789 56.287 -0.415 0.000 0.956 240 K CB 0.335 32.590 32.500 -0.409 0.000 0.746 240 K HN 0.366 nan 8.250 nan 0.000 0.461 241 T N 0.277 114.761 114.554 -0.117 0.000 2.867 241 T HA -0.114 4.233 4.350 -0.004 0.000 0.268 241 T C 1.958 176.636 174.700 -0.038 0.000 1.057 241 T CA 1.867 63.929 62.100 -0.063 0.000 1.136 241 T CB -0.108 68.733 68.868 -0.045 0.000 0.874 241 T HN 0.456 nan 8.240 nan 0.000 0.466 242 T N -2.287 112.252 114.554 -0.026 0.000 2.971 242 T HA 0.457 4.805 4.350 -0.004 0.000 0.252 242 T C 1.786 176.506 174.700 0.033 0.000 1.022 242 T CA 0.772 62.875 62.100 0.006 0.000 0.980 242 T CB 0.263 69.143 68.868 0.019 0.000 1.044 242 T HN 0.465 nan 8.240 nan 0.000 0.501 243 G N 1.045 109.873 108.800 0.047 0.000 2.159 243 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.256 243 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.256 243 G C -0.168 174.882 174.900 0.250 0.000 0.977 243 G CA 0.226 45.429 45.100 0.170 0.000 0.652 243 G HN 0.780 nan 8.290 nan 0.000 0.531 244 Q N -0.226 119.687 119.800 0.188 0.000 2.243 244 Q HA 0.596 4.934 4.340 -0.004 0.000 0.252 244 Q C -0.108 176.042 176.000 0.249 0.000 0.909 244 Q CA -0.431 55.471 55.803 0.165 0.000 0.922 244 Q CB 1.687 30.489 28.738 0.106 0.000 1.215 244 Q HN 0.244 nan 8.270 nan 0.000 0.427 245 V N 3.089 123.118 119.914 0.192 0.000 2.448 245 V HA 0.465 4.583 4.120 -0.004 0.000 0.295 245 V C -0.486 175.774 176.094 0.277 0.000 1.025 245 V CA -0.685 61.754 62.300 0.233 0.000 0.859 245 V CB 1.825 33.745 31.823 0.161 0.000 0.988 245 V HN 0.791 nan 8.190 nan 0.000 0.431 246 T N 6.248 120.943 114.554 0.235 0.000 2.792 246 T HA 0.599 4.947 4.350 -0.004 0.000 0.280 246 T C -0.318 174.457 174.700 0.126 0.000 0.990 246 T CA -0.389 61.829 62.100 0.197 0.000 0.960 246 T CB 1.075 70.019 68.868 0.127 0.000 0.939 246 T HN 0.358 nan 8.240 nan 0.000 0.439 247 L N 2.624 123.884 121.223 0.063 0.000 2.326 247 L HA 0.595 4.932 4.340 -0.004 0.000 0.278 247 L C 0.686 177.526 176.870 -0.050 0.000 1.092 247 L CA -0.502 54.278 54.840 -0.099 0.000 0.810 247 L CB 1.222 43.060 42.059 -0.368 0.000 1.153 247 L HN 0.538 nan 8.230 nan 0.000 0.439 248 T N 1.543 116.068 114.554 -0.047 0.000 2.876 248 T HA 0.602 4.950 4.350 -0.004 0.000 0.289 248 T C -0.888 173.790 174.700 -0.038 0.000 1.014 248 T CA -0.237 61.845 62.100 -0.029 0.000 0.986 248 T CB 1.713 70.576 68.868 -0.009 0.000 1.021 248 T HN 0.645 nan 8.240 nan 0.000 0.458 249 S N 1.210 116.891 115.700 -0.031 0.000 2.615 249 S HA 0.359 4.826 4.470 -0.004 0.000 0.269 249 S C 0.457 175.047 174.600 -0.017 0.000 1.161 249 S CA -0.500 57.684 58.200 -0.026 0.000 0.817 249 S CB 1.089 64.266 63.200 -0.039 0.000 1.131 249 S HN 0.910 nan 8.310 nan 0.000 0.467 250 N N 0.924 119.617 118.700 -0.012 0.000 2.398 250 N HA 0.419 5.157 4.740 -0.004 0.000 0.188 250 N C 0.154 175.659 175.510 -0.008 0.000 1.122 250 N CA 0.012 53.057 53.050 -0.009 0.000 0.866 250 N CB 0.338 38.822 38.487 -0.005 0.000 0.970 250 N HN 0.542 nan 8.380 nan 0.000 0.462 251 A N 0.202 123.015 122.820 -0.012 0.000 2.583 251 A HA 0.749 5.067 4.320 -0.004 0.000 0.289 251 A C -0.930 176.642 177.584 -0.019 0.000 1.151 251 A CA -0.696 51.333 52.037 -0.012 0.000 0.695 251 A CB 0.699 19.693 19.000 -0.009 0.000 1.290 251 A HN 0.248 nan 8.150 nan 0.000 0.419 252 A N -0.169 122.641 122.820 -0.017 0.000 2.520 252 A HA 0.512 4.830 4.320 -0.004 0.000 0.235 252 A C -0.187 177.376 177.584 -0.035 0.000 1.065 252 A CA 0.324 52.348 52.037 -0.022 0.000 0.764 252 A CB -0.453 18.540 19.000 -0.012 0.000 1.002 252 A HN 0.698 nan 8.150 nan 0.000 0.502 253 I N 1.393 121.932 120.570 -0.051 0.000 2.339 253 I HA 0.429 4.597 4.170 -0.004 0.000 0.290 253 I C 0.591 176.669 176.117 -0.064 0.000 0.994 253 I CA -0.102 61.151 61.300 -0.080 0.000 1.191 253 I CB 1.708 39.622 38.000 -0.144 0.000 1.343 253 I HN 0.661 nan 8.210 nan 0.000 0.458 254 A N 7.193 129.982 122.820 -0.053 0.000 2.294 254 A HA 0.604 4.922 4.320 -0.004 0.000 0.316 254 A C -0.367 177.195 177.584 -0.037 0.000 1.359 254 A CA -0.396 51.621 52.037 -0.033 0.000 0.956 254 A CB 0.256 19.243 19.000 -0.021 0.000 1.155 254 A HN 0.477 nan 8.150 nan 0.000 0.544 255 V N 2.399 122.300 119.914 -0.023 0.000 2.394 255 V HA 0.722 4.840 4.120 -0.004 0.000 0.282 255 V C 0.556 176.662 176.094 0.020 0.000 1.031 255 V CA 0.434 62.732 62.300 -0.004 0.000 0.881 255 V CB 0.764 32.604 31.823 0.028 0.000 0.982 255 V HN 1.194 nan 8.190 nan 0.000 0.451 256 A N 3.537 126.368 122.820 0.019 0.000 2.567 256 A HA 1.080 5.397 4.320 -0.004 0.000 0.289 256 A C -0.046 177.552 177.584 0.024 0.000 1.177 256 A CA -0.206 51.843 52.037 0.020 0.000 0.694 256 A CB 1.772 20.777 19.000 0.010 0.000 1.292 256 A HN 2.032 nan 8.150 nan 0.000 0.425 257 G N -2.809 106.003 108.800 0.020 0.000 2.353 257 G HA2 0.534 4.491 3.960 -0.004 0.000 0.424 257 G HA3 0.534 4.491 3.960 -0.004 0.000 0.424 257 G C 0.504 175.415 174.900 0.018 0.000 1.320 257 G CA 0.411 45.523 45.100 0.019 0.000 0.995 257 G HN 2.014 nan 8.290 nan 0.000 0.580 258 A N -0.593 122.236 122.820 0.015 0.000 1.970 258 A HA 0.514 4.832 4.320 -0.004 0.000 0.216 258 A C 2.750 180.341 177.584 0.012 0.000 1.170 258 A CA 2.617 54.661 52.037 0.012 0.000 0.645 258 A CB -0.750 18.255 19.000 0.009 0.000 0.816 258 A HN 2.289 nan 8.150 nan 0.000 0.447 259 A N -0.106 122.724 122.820 0.017 0.000 1.873 259 A HA -0.055 4.263 4.320 -0.004 0.000 0.215 259 A C 1.258 178.852 177.584 0.016 0.000 1.186 259 A CA 1.430 53.476 52.037 0.015 0.000 0.616 259 A CB -0.559 18.453 19.000 0.020 0.000 0.823 259 A HN 0.778 nan 8.150 nan 0.000 0.442 260 N N -0.090 118.626 118.700 0.026 0.000 2.714 260 N HA -0.167 4.571 4.740 -0.004 0.000 0.252 260 N C -1.214 174.308 175.510 0.020 0.000 1.014 260 N CA 1.150 54.217 53.050 0.028 0.000 0.735 260 N CB -1.163 37.337 38.487 0.021 0.000 0.924 260 N HN 0.488 nan 8.380 nan 0.000 0.540 261 D N -1.494 118.918 120.400 0.020 0.000 2.470 261 D HA 0.508 5.145 4.640 -0.004 0.000 0.233 261 D C 0.684 176.979 176.300 -0.008 0.000 1.372 261 D CA 0.198 54.199 54.000 0.001 0.000 0.994 261 D CB 0.874 41.669 40.800 -0.008 0.000 1.377 261 D HN 0.194 nan 8.370 nan 0.000 0.586 262 A N 2.223 125.026 122.820 -0.029 0.000 2.070 262 A HA -0.111 4.207 4.320 -0.004 0.000 0.220 262 A C 1.834 179.353 177.584 -0.109 0.000 1.159 262 A CA 2.045 54.030 52.037 -0.087 0.000 0.656 262 A CB -0.479 18.444 19.000 -0.129 0.000 0.800 262 A HN 0.598 nan 8.150 nan 0.000 0.453 263 T N -3.356 111.156 114.554 -0.070 0.000 3.085 263 T HA 0.061 4.409 4.350 -0.004 0.000 0.263 263 T C 1.444 176.118 174.700 -0.044 0.000 1.127 263 T CA 1.248 63.311 62.100 -0.061 0.000 1.103 263 T CB 0.076 68.914 68.868 -0.050 0.000 0.921 263 T HN 0.637 nan 8.240 nan 0.000 0.510 264 V N -0.539 119.354 119.914 -0.035 0.000 3.151 264 V HA 0.714 4.832 4.120 -0.004 0.000 0.241 264 V C 1.906 178.002 176.094 0.002 0.000 1.173 264 V CA 0.568 62.858 62.300 -0.017 0.000 1.154 264 V CB 0.011 31.822 31.823 -0.019 0.000 0.898 264 V HN 0.467 nan 8.190 nan 0.000 0.473 265 A N -1.034 121.793 122.820 0.011 0.000 2.538 265 A HA 0.655 4.972 4.320 -0.004 0.000 0.269 265 A C 1.795 179.437 177.584 0.096 0.000 1.231 265 A CA 0.959 53.033 52.037 0.062 0.000 0.948 265 A CB -0.045 19.006 19.000 0.085 0.000 1.110 265 A HN 1.615 nan 8.150 nan 0.000 0.529 266 G N -0.925 107.829 108.800 -0.076 0.000 2.708 266 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.229 266 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.229 266 G C 0.055 174.577 174.900 -0.630 0.000 1.236 266 G CA 0.500 45.352 45.100 -0.414 0.000 0.749 266 G HN 0.567 nan 8.290 nan 0.000 0.515 267 W N 1.330 122.626 121.300 -0.007 0.000 2.739 267 W HA 0.757 5.414 4.660 -0.005 0.000 0.331 267 W C 0.372 176.889 176.519 -0.003 0.000 1.049 267 W CA -0.751 56.592 57.345 -0.004 0.000 1.234 267 W CB 1.778 31.237 29.460 -0.002 0.000 1.404 267 W HN 0.558 nan 8.180 nan 0.000 0.477 268 A N 2.616 125.535 122.820 0.164 0.000 2.259 268 A HA 0.337 4.655 4.320 -0.004 0.000 0.278 268 A C 0.248 177.902 177.584 0.116 0.000 1.107 268 A CA -0.511 51.589 52.037 0.104 0.000 0.828 268 A CB 0.200 19.234 19.000 0.055 0.000 1.111 268 A HN 0.714 nan 8.150 nan 0.000 0.498 269 N N 0.794 119.538 118.700 0.074 0.000 2.454 269 N HA 0.190 4.928 4.740 -0.004 0.000 0.260 269 N C -0.610 174.933 175.510 0.056 0.000 1.218 269 N CA 0.513 53.598 53.050 0.058 0.000 0.904 269 N CB 0.165 38.675 38.487 0.038 0.000 1.065 269 N HN 0.680 nan 8.380 nan 0.000 0.462 270 N N 0.444 119.173 118.700 0.049 0.000 2.999 270 N HA 0.152 4.889 4.740 -0.004 0.000 0.244 270 N C -0.312 175.212 175.510 0.024 0.000 1.106 270 N CA -0.347 52.729 53.050 0.042 0.000 1.018 270 N CB 0.670 39.196 38.487 0.066 0.000 1.600 270 N HN 0.487 nan 8.380 nan 0.000 0.621 271 A N 1.630 124.459 122.820 0.015 0.000 2.014 271 A HA 0.009 4.326 4.320 -0.004 0.000 0.218 271 A C 1.070 178.654 177.584 -0.000 0.000 1.163 271 A CA 1.703 53.743 52.037 0.005 0.000 0.652 271 A CB -0.222 18.782 19.000 0.005 0.000 0.808 271 A HN 0.657 nan 8.150 nan 0.000 0.449 272 T N -1.680 112.878 114.554 0.006 0.000 3.444 272 T HA 0.392 4.739 4.350 -0.004 0.000 0.265 272 T C -0.242 174.464 174.700 0.010 0.000 1.537 272 T CA -0.335 61.767 62.100 0.004 0.000 1.530 272 T CB -0.142 68.730 68.868 0.007 0.000 0.958 272 T HN 0.024 nan 8.240 nan 0.000 0.684 273 T N 2.451 117.005 114.554 0.001 0.000 2.870 273 T HA 0.589 4.937 4.350 -0.004 0.000 0.300 273 T C 0.808 175.504 174.700 -0.007 0.000 0.989 273 T CA 0.672 62.778 62.100 0.010 0.000 1.139 273 T CB 0.421 69.277 68.868 -0.019 0.000 0.920 273 T HN 1.210 nan 8.240 nan 0.000 0.537 274 G N 2.255 111.071 108.800 0.026 0.000 2.515 274 G HA2 0.116 4.073 3.960 -0.004 0.000 0.686 274 G HA3 0.116 4.073 3.960 -0.004 0.000 0.686 274 G C -0.710 174.205 174.900 0.025 0.000 1.274 274 G CA -1.051 44.063 45.100 0.023 0.000 0.874 274 G HN 0.786 nan 8.290 nan 0.000 0.631 275 T N 0.590 115.160 114.554 0.027 0.000 2.841 275 T HA 0.742 5.090 4.350 -0.004 0.000 0.283 275 T C 0.579 175.289 174.700 0.016 0.000 1.000 275 T CA 0.455 62.569 62.100 0.023 0.000 0.977 275 T CB 1.731 70.618 68.868 0.030 0.000 0.979 275 T HN 1.912 nan 8.240 nan 0.000 0.446 276 A N 3.301 126.128 122.820 0.012 0.000 2.476 276 A HA 0.531 4.849 4.320 -0.004 0.000 0.275 276 A C 0.825 178.416 177.584 0.011 0.000 1.133 276 A CA -0.207 51.835 52.037 0.009 0.000 0.797 276 A CB -0.592 18.411 19.000 0.006 0.000 1.081 276 A HN 0.869 nan 8.150 nan 0.000 0.510 277 T N -0.251 114.310 114.554 0.011 0.000 2.916 277 T HA 0.767 5.115 4.350 -0.004 0.000 0.292 277 T C -0.331 174.375 174.700 0.010 0.000 1.055 277 T CA -0.611 61.497 62.100 0.013 0.000 1.009 277 T CB 1.733 70.612 68.868 0.019 0.000 1.118 277 T HN 0.418 nan 8.240 nan 0.000 0.497 278 T N 2.362 116.923 114.554 0.010 0.000 2.807 278 T HA 0.718 5.066 4.350 -0.004 0.000 0.279 278 T C -0.016 174.690 174.700 0.010 0.000 0.993 278 T CA -0.766 61.339 62.100 0.009 0.000 0.970 278 T CB 1.463 70.336 68.868 0.007 0.000 0.950 278 T HN 1.031 nan 8.240 nan 0.000 0.441 279 T N -0.172 114.387 114.554 0.008 0.000 2.932 279 T HA 0.731 5.079 4.350 -0.004 0.000 0.289 279 T C -0.242 174.462 174.700 0.007 0.000 1.039 279 T CA -0.833 61.272 62.100 0.009 0.000 1.024 279 T CB 1.546 70.419 68.868 0.009 0.000 1.090 279 T HN 0.405 nan 8.240 nan 0.000 0.496 280 T N 1.033 115.592 114.554 0.008 0.000 2.895 280 T HA 0.736 5.084 4.350 -0.004 0.000 0.283 280 T C 0.812 175.515 174.700 0.006 0.000 1.014 280 T CA 0.378 62.482 62.100 0.007 0.000 1.037 280 T CB 0.829 69.702 68.868 0.009 0.000 1.006 280 T HN 1.490 nan 8.240 nan 0.000 0.468 281 G N 1.441 110.244 108.800 0.005 0.000 2.584 281 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.229 281 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.229 281 G C 0.432 175.333 174.900 0.002 0.000 1.320 281 G CA 0.041 45.143 45.100 0.004 0.000 0.891 281 G HN 1.202 nan 8.290 nan 0.000 0.573 282 I N -1.440 119.131 120.570 0.001 0.000 4.154 282 I HA 0.293 4.461 4.170 -0.004 0.000 0.334 282 I C 1.792 177.909 176.117 0.000 0.000 1.371 282 I CA 0.798 62.098 61.300 -0.001 0.000 1.110 282 I CB 0.215 38.213 38.000 -0.003 0.000 1.085 282 I HN 0.482 nan 8.210 nan 0.000 0.398 283 N N 2.298 121.000 118.700 0.003 0.000 2.309 283 N HA -0.197 4.540 4.740 -0.004 0.000 0.182 283 N C 1.564 177.078 175.510 0.006 0.000 1.018 283 N CA 1.858 54.910 53.050 0.004 0.000 0.876 283 N CB -0.687 37.804 38.487 0.006 0.000 0.972 283 N HN 0.577 nan 8.380 nan 0.000 0.434 284 S N -0.424 115.280 115.700 0.007 0.000 2.575 284 S HA 0.197 4.665 4.470 -0.004 0.000 0.215 284 S C 0.696 175.301 174.600 0.007 0.000 0.966 284 S CA -0.642 57.564 58.200 0.010 0.000 0.911 284 S CB -0.094 63.113 63.200 0.012 0.000 0.780 284 S HN 0.035 nan 8.310 nan 0.000 0.514 285 L N 3.747 124.971 121.223 0.001 0.000 2.426 285 L HA 0.436 4.774 4.340 -0.004 0.000 0.271 285 L C 0.843 177.712 176.870 -0.002 0.000 1.169 285 L CA 0.749 55.587 54.840 -0.004 0.000 0.836 285 L CB 0.365 42.418 42.059 -0.010 0.000 1.112 285 L HN 0.536 nan 8.230 nan 0.000 0.465 286 T N -1.355 113.198 114.554 -0.003 0.000 2.865 286 T HA 0.567 4.915 4.350 -0.004 0.000 0.294 286 T C 0.229 174.926 174.700 -0.006 0.000 1.119 286 T CA -0.451 61.650 62.100 0.001 0.000 1.007 286 T CB 1.931 70.808 68.868 0.015 0.000 1.225 286 T HN 0.310 nan 8.240 nan 0.000 0.515 287 V N -1.169 118.745 119.914 -0.000 0.000 3.121 287 V HA 0.373 4.491 4.120 -0.004 0.000 0.344 287 V C 1.466 177.570 176.094 0.017 0.000 1.390 287 V CA 0.068 62.366 62.300 -0.002 0.000 1.177 287 V CB -0.564 31.256 31.823 -0.005 0.000 1.163 287 V HN 0.803 nan 8.190 nan 0.000 0.484 288 S N 1.863 117.579 115.700 0.027 0.000 2.469 288 S HA 0.016 4.484 4.470 -0.004 0.000 0.238 288 S C 1.010 175.645 174.600 0.059 0.000 0.998 288 S CA 1.216 59.445 58.200 0.047 0.000 0.957 288 S CB -0.230 63.007 63.200 0.061 0.000 0.764 288 S HN 1.114 nan 8.310 nan 0.000 0.514 289 S N -1.038 114.696 115.700 0.056 0.000 2.596 289 S HA 0.520 4.988 4.470 -0.004 0.000 0.270 289 S C 0.178 174.838 174.600 0.101 0.000 1.155 289 S CA -0.845 57.406 58.200 0.085 0.000 0.827 289 S CB 0.392 63.636 63.200 0.074 0.000 1.130 289 S HN 0.031 nan 8.310 nan 0.000 0.467 290 F N 2.340 122.291 119.950 0.002 0.000 2.065 290 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 290 F C 2.431 178.228 175.800 -0.004 0.000 1.112 290 F CA 2.804 60.803 58.000 -0.001 0.000 1.212 290 F CB -1.015 37.983 39.000 -0.004 0.000 0.975 290 F HN 0.753 nan 8.300 nan 0.000 0.476 291 T N 0.379 114.980 114.554 0.078 0.000 2.684 291 T HA -0.251 4.096 4.350 -0.004 0.000 0.267 291 T C 1.578 176.215 174.700 -0.106 0.000 1.036 291 T CA 2.035 64.114 62.100 -0.035 0.000 1.148 291 T CB -0.656 68.241 68.868 0.049 0.000 0.863 291 T HN 0.343 nan 8.240 nan 0.000 0.436 292 N N 1.153 119.821 118.700 -0.054 0.000 2.142 292 N HA 0.044 4.782 4.740 -0.004 0.000 0.186 292 N C 2.070 177.530 175.510 -0.085 0.000 1.023 292 N CA 1.081 54.102 53.050 -0.049 0.000 0.852 292 N CB -0.274 38.207 38.487 -0.010 0.000 0.998 292 N HN 0.397 nan 8.380 nan 0.000 0.424 293 A N 0.562 123.313 122.820 -0.114 0.000 1.969 293 A HA -0.115 4.203 4.320 -0.004 0.000 0.218 293 A C 2.007 179.476 177.584 -0.192 0.000 1.169 293 A CA 0.991 52.952 52.037 -0.127 0.000 0.635 293 A CB -0.194 18.743 19.000 -0.105 0.000 0.810 293 A HN 0.182 nan 8.150 nan 0.000 0.445 294 Q N -0.290 119.319 119.800 -0.318 0.000 2.119 294 Q HA -0.180 4.158 4.340 -0.004 0.000 0.201 294 Q C 2.108 178.003 176.000 -0.174 0.000 0.972 294 Q CA 1.523 57.133 55.803 -0.321 0.000 0.847 294 Q CB -0.382 28.056 28.738 -0.499 0.000 0.903 294 Q HN 0.806 nan 8.270 nan 0.000 0.433 295 Q N -0.222 119.496 119.800 -0.136 0.000 2.084 295 Q HA -0.119 4.219 4.340 -0.004 0.000 0.202 295 Q C 2.071 178.033 176.000 -0.065 0.000 0.978 295 Q CA 1.709 57.464 55.803 -0.081 0.000 0.844 295 Q CB -0.036 28.666 28.738 -0.059 0.000 0.898 295 Q HN 0.338 nan 8.270 nan 0.000 0.426 296 T N 1.142 115.655 114.554 -0.067 0.000 2.708 296 T HA -0.132 4.216 4.350 -0.004 0.000 0.266 296 T C 1.850 176.521 174.700 -0.047 0.000 1.037 296 T CA 1.100 63.171 62.100 -0.049 0.000 1.146 296 T CB -0.237 68.605 68.868 -0.044 0.000 0.865 296 T HN 0.196 nan 8.240 nan 0.000 0.435 297 I N 1.138 121.671 120.570 -0.062 0.000 2.118 297 I HA -0.249 3.919 4.170 -0.004 0.000 0.241 297 I C 2.740 178.832 176.117 -0.041 0.000 1.070 297 I CA 1.377 62.646 61.300 -0.052 0.000 1.327 297 I CB -0.845 37.116 38.000 -0.064 0.000 1.034 297 I HN 0.253 nan 8.210 nan 0.000 0.405 298 T N -0.458 114.068 114.554 -0.047 0.000 2.652 298 T HA -0.285 4.063 4.350 -0.004 0.000 0.267 298 T C 1.851 176.535 174.700 -0.026 0.000 1.039 298 T CA 1.783 63.862 62.100 -0.035 0.000 1.153 298 T CB -0.298 68.546 68.868 -0.039 0.000 0.863 298 T HN 0.274 nan 8.240 nan 0.000 0.428 299 Q N 0.299 120.083 119.800 -0.027 0.000 2.119 299 Q HA 0.003 4.341 4.340 -0.004 0.000 0.201 299 Q C 2.089 178.080 176.000 -0.015 0.000 0.972 299 Q CA 1.108 56.899 55.803 -0.019 0.000 0.847 299 Q CB -0.403 28.324 28.738 -0.018 0.000 0.903 299 Q HN 0.382 nan 8.270 nan 0.000 0.433 300 I N 0.923 121.482 120.570 -0.018 0.000 2.315 300 I HA -0.219 3.948 4.170 -0.004 0.000 0.248 300 I C 1.416 177.526 176.117 -0.012 0.000 1.117 300 I CA 1.264 62.555 61.300 -0.015 0.000 1.404 300 I CB -1.097 36.893 38.000 -0.016 0.000 1.071 300 I HN 0.269 nan 8.210 nan 0.000 0.419 301 D N 0.925 121.316 120.400 -0.015 0.000 2.123 301 D HA -0.177 4.461 4.640 -0.004 0.000 0.196 301 D C 1.925 178.219 176.300 -0.009 0.000 0.992 301 D CA 1.209 55.202 54.000 -0.012 0.000 0.833 301 D CB -0.393 40.399 40.800 -0.014 0.000 0.954 301 D HN 0.462 nan 8.370 nan 0.000 0.455 302 N N 0.216 118.910 118.700 -0.009 0.000 2.120 302 N HA -0.134 4.603 4.740 -0.004 0.000 0.188 302 N C 1.799 177.307 175.510 -0.004 0.000 1.024 302 N CA 1.057 54.103 53.050 -0.006 0.000 0.852 302 N CB 0.017 38.500 38.487 -0.006 0.000 1.003 302 N HN 0.087 nan 8.380 nan 0.000 0.424 303 A N 1.212 124.029 122.820 -0.005 0.000 1.898 303 A HA -0.069 4.249 4.320 -0.004 0.000 0.216 303 A C 2.161 179.743 177.584 -0.003 0.000 1.181 303 A CA 0.948 52.983 52.037 -0.003 0.000 0.620 303 A CB -0.690 18.308 19.000 -0.003 0.000 0.819 303 A HN 0.160 nan 8.150 nan 0.000 0.442 304 L N -0.837 120.383 121.223 -0.004 0.000 2.046 304 L HA -0.222 4.116 4.340 -0.004 0.000 0.208 304 L C 2.609 179.477 176.870 -0.003 0.000 1.077 304 L CA 1.954 56.791 54.840 -0.004 0.000 0.747 304 L CB -0.365 41.691 42.059 -0.006 0.000 0.896 304 L HN 0.385 nan 8.230 nan 0.000 0.432 305 K N 0.233 120.631 120.400 -0.003 0.000 2.032 305 K HA -0.217 4.101 4.320 -0.004 0.000 0.209 305 K C 1.724 178.324 176.600 0.000 0.000 1.048 305 K CA 1.763 58.049 56.287 -0.002 0.000 0.927 305 K CB -0.148 32.351 32.500 -0.002 0.000 0.712 305 K HN 0.164 nan 8.250 nan 0.000 0.441 306 D N 0.263 120.664 120.400 0.001 0.000 2.116 306 D HA -0.180 4.458 4.640 -0.004 0.000 0.193 306 D C 1.849 178.151 176.300 0.004 0.000 0.998 306 D CA 1.169 55.171 54.000 0.004 0.000 0.836 306 D CB -0.133 40.670 40.800 0.005 0.000 0.951 306 D HN 0.147 nan 8.370 nan 0.000 0.449 307 I N 1.390 121.961 120.570 0.001 0.000 2.099 307 I HA -0.241 3.927 4.170 -0.004 0.000 0.239 307 I C 1.914 178.030 176.117 -0.002 0.000 1.066 307 I CA 1.196 62.496 61.300 -0.001 0.000 1.324 307 I CB -1.179 36.819 38.000 -0.003 0.000 1.037 307 I HN 0.060 nan 8.210 nan 0.000 0.401 308 N N 0.677 119.376 118.700 -0.002 0.000 2.223 308 N HA -0.152 4.586 4.740 -0.004 0.000 0.185 308 N C 1.875 177.384 175.510 -0.002 0.000 1.016 308 N CA 2.040 55.088 53.050 -0.003 0.000 0.863 308 N CB -0.587 37.898 38.487 -0.003 0.000 0.983 308 N HN 0.551 nan 8.380 nan 0.000 0.429 309 T N -1.270 113.285 114.554 0.000 0.000 2.777 309 T HA 0.081 4.429 4.350 -0.004 0.000 0.266 309 T C 2.083 176.786 174.700 0.005 0.000 1.040 309 T CA 1.133 63.235 62.100 0.003 0.000 1.141 309 T CB -0.400 68.471 68.868 0.004 0.000 0.868 309 T HN 0.158 nan 8.240 nan 0.000 0.444 310 A N 2.076 124.900 122.820 0.006 0.000 1.933 310 A HA -0.049 4.268 4.320 -0.004 0.000 0.218 310 A C 2.624 180.208 177.584 0.000 0.000 1.175 310 A CA 1.244 53.286 52.037 0.008 0.000 0.628 310 A CB -0.614 18.391 19.000 0.008 0.000 0.814 310 A HN 0.477 nan 8.150 nan 0.000 0.444 311 R N -0.722 119.776 120.500 -0.005 0.000 2.092 311 R HA -0.056 4.282 4.340 -0.004 0.000 0.231 311 R C 2.458 178.753 176.300 -0.008 0.000 1.119 311 R CA 1.159 57.253 56.100 -0.010 0.000 0.970 311 R CB -0.449 29.845 30.300 -0.010 0.000 0.864 311 R HN 0.527 nan 8.270 nan 0.000 0.440 312 A N 1.406 124.223 122.820 -0.005 0.000 1.930 312 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 312 A C 1.602 179.184 177.584 -0.004 0.000 1.175 312 A CA 1.477 53.511 52.037 -0.005 0.000 0.627 312 A CB -0.285 18.713 19.000 -0.004 0.000 0.815 312 A HN 0.137 nan 8.150 nan 0.000 0.443 313 D N 0.167 120.568 120.400 0.001 0.000 2.104 313 D HA -0.137 4.501 4.640 -0.004 0.000 0.194 313 D C 1.909 178.213 176.300 0.007 0.000 0.994 313 D CA 1.189 55.193 54.000 0.007 0.000 0.830 313 D CB -0.287 40.524 40.800 0.019 0.000 0.959 313 D HN 0.454 nan 8.370 nan 0.000 0.452 314 L N 0.264 121.489 121.223 0.003 0.000 2.141 314 L HA -0.029 4.309 4.340 -0.004 0.000 0.209 314 L C 2.560 179.428 176.870 -0.003 0.000 1.094 314 L CA 1.122 55.961 54.840 -0.001 0.000 0.763 314 L CB -0.539 41.507 42.059 -0.022 0.000 0.908 314 L HN 0.065 nan 8.230 nan 0.000 0.437 315 G N -0.307 108.488 108.800 -0.008 0.000 2.418 315 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.217 315 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.217 315 G C 1.766 176.660 174.900 -0.009 0.000 1.158 315 G CA 0.791 45.886 45.100 -0.009 0.000 0.771 315 G HN 0.456 nan 8.290 nan 0.000 0.545 316 A N -0.174 122.638 122.820 -0.014 0.000 1.930 316 A HA 0.137 4.455 4.320 -0.004 0.000 0.217 316 A C 2.527 180.084 177.584 -0.046 0.000 1.175 316 A CA 1.644 53.664 52.037 -0.027 0.000 0.627 316 A CB -0.615 18.368 19.000 -0.028 0.000 0.815 316 A HN 0.328 nan 8.150 nan 0.000 0.443 317 V N -0.257 119.637 119.914 -0.033 0.000 2.548 317 V HA -0.228 3.889 4.120 -0.004 0.000 0.249 317 V C 2.466 178.577 176.094 0.028 0.000 1.055 317 V CA 2.148 64.406 62.300 -0.070 0.000 1.065 317 V CB -0.508 31.308 31.823 -0.012 0.000 0.681 317 V HN 0.676 nan 8.190 nan 0.000 0.462 318 Q N -0.377 119.473 119.800 0.083 0.000 2.084 318 Q HA -0.210 4.128 4.340 -0.004 0.000 0.202 318 Q C 2.205 178.243 176.000 0.063 0.000 0.978 318 Q CA 1.898 57.766 55.803 0.108 0.000 0.844 318 Q CB -0.255 28.501 28.738 0.030 0.000 0.898 318 Q HN 0.665 nan 8.270 nan 0.000 0.426 319 N N 0.455 119.159 118.700 0.006 0.000 2.069 319 N HA -0.203 4.534 4.740 -0.004 0.000 0.191 319 N C 1.856 177.343 175.510 -0.038 0.000 1.031 319 N CA 1.102 54.144 53.050 -0.014 0.000 0.852 319 N CB -0.072 38.399 38.487 -0.026 0.000 1.018 319 N HN 0.130 nan 8.380 nan 0.000 0.423 320 R N 0.333 120.771 120.500 -0.103 0.000 2.083 320 R HA -0.086 4.251 4.340 -0.004 0.000 0.237 320 R C 2.150 178.337 176.300 -0.188 0.000 1.137 320 R CA 1.420 57.407 56.100 -0.190 0.000 0.951 320 R CB -0.384 29.727 30.300 -0.315 0.000 0.851 320 R HN 0.166 nan 8.270 nan 0.000 0.434 321 F N -0.153 119.743 119.950 -0.090 0.000 2.134 321 F HA -0.198 4.328 4.527 -0.003 0.000 0.299 321 F C 2.486 178.239 175.800 -0.079 0.000 1.097 321 F CA 1.632 59.566 58.000 -0.111 0.000 1.264 321 F CB -0.414 38.477 39.000 -0.182 0.000 1.001 321 F HN 0.100 nan 8.300 nan 0.000 0.479 322 T N -0.731 113.893 114.554 0.118 0.000 2.746 322 T HA -0.213 4.135 4.350 -0.004 0.000 0.267 322 T C 2.194 176.912 174.700 0.030 0.000 1.039 322 T CA 1.739 63.870 62.100 0.053 0.000 1.142 322 T CB -0.551 68.334 68.868 0.028 0.000 0.866 322 T HN 0.387 nan 8.240 nan 0.000 0.444 323 S N 0.800 116.506 115.700 0.011 0.000 2.428 323 S HA -0.084 4.383 4.470 -0.004 0.000 0.230 323 S C 2.097 176.700 174.600 0.005 0.000 1.014 323 S CA 1.201 59.400 58.200 -0.001 0.000 0.957 323 S CB -0.810 62.379 63.200 -0.018 0.000 0.784 323 S HN 0.412 nan 8.310 nan 0.000 0.499 324 T N 2.325 116.887 114.554 0.013 0.000 2.770 324 T HA 0.022 4.370 4.350 -0.004 0.000 0.263 324 T C 1.899 176.626 174.700 0.045 0.000 1.039 324 T CA 1.312 63.429 62.100 0.028 0.000 1.142 324 T CB -0.548 68.346 68.868 0.044 0.000 0.868 324 T HN 0.274 nan 8.240 nan 0.000 0.435 325 V N 1.933 121.880 119.914 0.056 0.000 2.255 325 V HA -0.231 3.887 4.120 -0.004 0.000 0.247 325 V C 2.907 179.017 176.094 0.027 0.000 1.051 325 V CA 1.877 64.203 62.300 0.042 0.000 1.018 325 V CB -1.297 30.547 31.823 0.035 0.000 0.641 325 V HN 0.537 nan 8.190 nan 0.000 0.445 326 A N 0.307 123.139 122.820 0.021 0.000 1.892 326 A HA -0.345 3.973 4.320 -0.004 0.000 0.218 326 A C 2.220 179.812 177.584 0.013 0.000 1.188 326 A CA 2.383 54.428 52.037 0.013 0.000 0.631 326 A CB -0.950 18.055 19.000 0.008 0.000 0.822 326 A HN 0.617 nan 8.150 nan 0.000 0.447 327 N N -0.249 118.459 118.700 0.013 0.000 2.069 327 N HA -0.161 4.577 4.740 -0.004 0.000 0.191 327 N C 1.613 177.133 175.510 0.016 0.000 1.031 327 N CA 1.807 54.864 53.050 0.012 0.000 0.852 327 N CB -0.263 38.230 38.487 0.010 0.000 1.018 327 N HN 0.268 nan 8.380 nan 0.000 0.423 328 L N 1.747 122.984 121.223 0.023 0.000 2.027 328 L HA -0.033 4.305 4.340 -0.004 0.000 0.206 328 L C 2.665 179.548 176.870 0.021 0.000 1.074 328 L CA 1.270 56.126 54.840 0.026 0.000 0.745 328 L CB -1.434 40.646 42.059 0.036 0.000 0.898 328 L HN 0.243 nan 8.230 nan 0.000 0.433 329 Q N -1.140 118.671 119.800 0.019 0.000 2.062 329 Q HA -0.275 4.062 4.340 -0.004 0.000 0.209 329 Q C 2.530 178.537 176.000 0.012 0.000 0.996 329 Q CA 2.463 58.275 55.803 0.015 0.000 0.859 329 Q CB -0.196 28.549 28.738 0.013 0.000 0.920 329 Q HN 0.481 nan 8.270 nan 0.000 0.415 330 S N -0.553 115.153 115.700 0.011 0.000 2.356 330 S HA -0.175 4.293 4.470 -0.004 0.000 0.223 330 S C 1.925 176.531 174.600 0.009 0.000 1.032 330 S CA 1.424 59.629 58.200 0.008 0.000 1.005 330 S CB -0.124 63.080 63.200 0.007 0.000 0.867 330 S HN 0.349 nan 8.310 nan 0.000 0.449 331 M N 0.476 120.083 119.600 0.011 0.000 2.132 331 M HA -0.081 4.397 4.480 -0.004 0.000 0.263 331 M C 2.321 178.628 176.300 0.012 0.000 1.065 331 M CA 1.801 57.108 55.300 0.012 0.000 1.122 331 M CB -0.745 31.863 32.600 0.014 0.000 1.365 331 M HN 0.354 nan 8.290 nan 0.000 0.411 332 T N -0.401 114.161 114.554 0.014 0.000 2.821 332 T HA -0.165 4.183 4.350 -0.004 0.000 0.267 332 T C 1.604 176.310 174.700 0.010 0.000 1.046 332 T CA 1.338 63.446 62.100 0.013 0.000 1.139 332 T CB -0.232 68.645 68.868 0.015 0.000 0.871 332 T HN 0.444 nan 8.240 nan 0.000 0.454 333 E N 0.978 121.184 120.200 0.009 0.000 2.051 333 E HA -0.174 4.173 4.350 -0.004 0.000 0.192 333 E C 2.111 178.714 176.600 0.006 0.000 0.991 333 E CA 1.081 57.485 56.400 0.006 0.000 0.799 333 E CB 0.010 29.713 29.700 0.005 0.000 0.748 333 E HN 0.296 nan 8.360 nan 0.000 0.449 334 N N 0.349 119.052 118.700 0.006 0.000 2.120 334 N HA -0.146 4.591 4.740 -0.004 0.000 0.188 334 N C 1.902 177.417 175.510 0.007 0.000 1.024 334 N CA 0.837 53.891 53.050 0.006 0.000 0.852 334 N CB -0.312 38.179 38.487 0.006 0.000 1.003 334 N HN 0.160 nan 8.380 nan 0.000 0.424 335 L N 0.707 121.935 121.223 0.009 0.000 1.994 335 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 335 L C 2.352 179.228 176.870 0.010 0.000 1.071 335 L CA 1.501 56.347 54.840 0.010 0.000 0.745 335 L CB -0.567 41.499 42.059 0.012 0.000 0.892 335 L HN 0.257 nan 8.230 nan 0.000 0.431 336 S N -1.922 113.783 115.700 0.009 0.000 2.423 336 S HA -0.134 4.334 4.470 -0.004 0.000 0.231 336 S C 2.058 176.660 174.600 0.004 0.000 1.014 336 S CA 1.189 59.393 58.200 0.007 0.000 0.965 336 S CB -0.322 62.881 63.200 0.006 0.000 0.785 336 S HN 0.288 nan 8.310 nan 0.000 0.495 337 S N 2.350 118.052 115.700 0.004 0.000 2.356 337 S HA 0.077 4.544 4.470 -0.004 0.000 0.223 337 S C 2.370 176.972 174.600 0.005 0.000 1.032 337 S CA 1.071 59.273 58.200 0.002 0.000 1.005 337 S CB -0.811 62.390 63.200 0.002 0.000 0.867 337 S HN 0.776 nan 8.310 nan 0.000 0.449 338 A N 1.779 124.603 122.820 0.007 0.000 1.902 338 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 338 A C 2.046 179.638 177.584 0.013 0.000 1.181 338 A CA 1.853 53.896 52.037 0.010 0.000 0.623 338 A CB -0.576 18.430 19.000 0.010 0.000 0.818 338 A HN 0.483 nan 8.150 nan 0.000 0.443 339 R N -0.448 120.059 120.500 0.013 0.000 2.073 339 R HA -0.089 4.249 4.340 -0.004 0.000 0.234 339 R C 2.224 178.534 176.300 0.018 0.000 1.134 339 R CA 1.817 57.928 56.100 0.017 0.000 0.952 339 R CB -0.869 29.441 30.300 0.017 0.000 0.850 339 R HN 0.396 nan 8.270 nan 0.000 0.433 340 G N 0.303 109.107 108.800 0.008 0.000 2.442 340 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.219 340 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.219 340 G C 1.469 176.371 174.900 0.004 0.000 1.141 340 G CA 0.728 45.827 45.100 -0.001 0.000 0.763 340 G HN 0.320 nan 8.290 nan 0.000 0.554 341 R N -0.522 119.983 120.500 0.010 0.000 2.090 341 R HA 0.037 4.375 4.340 -0.004 0.000 0.228 341 R C 2.710 179.026 176.300 0.027 0.000 1.110 341 R CA 0.906 57.014 56.100 0.015 0.000 0.973 341 R CB -0.332 29.975 30.300 0.012 0.000 0.869 341 R HN 0.309 nan 8.270 nan 0.000 0.440 342 V N 0.749 120.682 119.914 0.031 0.000 2.307 342 V HA -0.261 3.857 4.120 -0.004 0.000 0.245 342 V C 2.562 178.696 176.094 0.067 0.000 1.045 342 V CA 2.380 64.705 62.300 0.041 0.000 1.024 342 V CB -0.711 31.133 31.823 0.036 0.000 0.651 342 V HN 0.570 nan 8.190 nan 0.000 0.449 343 T N -2.362 112.238 114.554 0.076 0.000 2.821 343 T HA -0.220 4.127 4.350 -0.004 0.000 0.267 343 T C 1.583 176.388 174.700 0.175 0.000 1.046 343 T CA 1.561 63.744 62.100 0.139 0.000 1.139 343 T CB -0.504 68.429 68.868 0.109 0.000 0.871 343 T HN 0.370 nan 8.240 nan 0.000 0.454 344 D N 2.200 122.645 120.400 0.074 0.000 2.116 344 D HA -0.034 4.604 4.640 -0.004 0.000 0.193 344 D C 2.471 178.838 176.300 0.111 0.000 0.998 344 D CA 1.695 55.732 54.000 0.061 0.000 0.836 344 D CB -0.750 40.059 40.800 0.015 0.000 0.951 344 D HN 0.579 nan 8.370 nan 0.000 0.449 345 A N 0.830 123.701 122.820 0.086 0.000 1.930 345 A HA -0.176 4.141 4.320 -0.004 0.000 0.217 345 A C 1.806 179.441 177.584 0.085 0.000 1.175 345 A CA 1.676 53.756 52.037 0.072 0.000 0.627 345 A CB -0.359 18.670 19.000 0.047 0.000 0.815 345 A HN 0.051 nan 8.150 nan 0.000 0.443 346 D N -0.729 119.736 120.400 0.108 0.000 2.097 346 D HA -0.125 4.513 4.640 -0.004 0.000 0.195 346 D C 1.616 177.956 176.300 0.068 0.000 0.989 346 D CA 1.149 55.195 54.000 0.078 0.000 0.827 346 D CB -0.480 40.370 40.800 0.083 0.000 0.966 346 D HN 0.508 nan 8.370 nan 0.000 0.456 347 F N 1.326 121.278 119.950 0.002 0.000 2.134 347 F HA -0.137 4.387 4.527 -0.004 0.000 0.299 347 F C 2.513 178.314 175.800 0.002 0.000 1.097 347 F CA 1.151 59.152 58.000 0.002 0.000 1.264 347 F CB -0.241 38.761 39.000 0.002 0.000 1.001 347 F HN -0.082 nan 8.300 nan 0.000 0.479 348 A N -0.877 122.053 122.820 0.184 0.000 1.933 348 A HA -0.174 4.143 4.320 -0.004 0.000 0.218 348 A C 2.319 179.934 177.584 0.052 0.000 1.175 348 A CA 2.067 54.163 52.037 0.098 0.000 0.628 348 A CB -1.010 18.035 19.000 0.075 0.000 0.814 348 A HN 0.328 nan 8.150 nan 0.000 0.444 349 S N -0.815 114.908 115.700 0.038 0.000 2.348 349 S HA -0.173 4.295 4.470 -0.004 0.000 0.221 349 S C 1.971 176.564 174.600 -0.012 0.000 1.033 349 S CA 1.457 59.663 58.200 0.010 0.000 1.010 349 S CB -0.306 62.896 63.200 0.004 0.000 0.891 349 S HN 0.750 nan 8.310 nan 0.000 0.442 350 E N 0.591 120.766 120.200 -0.041 0.000 2.049 350 E HA -0.206 4.142 4.350 -0.004 0.000 0.198 350 E C 2.227 178.800 176.600 -0.045 0.000 1.007 350 E CA 1.945 58.300 56.400 -0.076 0.000 0.809 350 E CB -0.276 29.319 29.700 -0.174 0.000 0.749 350 E HN 0.701 nan 8.360 nan 0.000 0.450 351 T N -1.246 113.297 114.554 -0.018 0.000 2.708 351 T HA -0.107 4.241 4.350 -0.004 0.000 0.266 351 T C 2.008 176.712 174.700 0.007 0.000 1.037 351 T CA 1.439 63.543 62.100 0.007 0.000 1.146 351 T CB -0.558 68.337 68.868 0.045 0.000 0.865 351 T HN 0.244 nan 8.240 nan 0.000 0.435 352 A N 2.453 125.279 122.820 0.010 0.000 1.933 352 A HA -0.091 4.227 4.320 -0.004 0.000 0.218 352 A C 2.454 180.038 177.584 0.000 0.000 1.175 352 A CA 1.557 53.598 52.037 0.008 0.000 0.628 352 A CB -0.735 18.272 19.000 0.011 0.000 0.814 352 A HN 0.527 nan 8.150 nan 0.000 0.444 353 N N 0.199 118.895 118.700 -0.006 0.000 2.080 353 N HA -0.066 4.672 4.740 -0.004 0.000 0.189 353 N C 1.736 177.239 175.510 -0.011 0.000 1.036 353 N CA 1.349 54.393 53.050 -0.010 0.000 0.846 353 N CB -0.550 37.928 38.487 -0.016 0.000 1.015 353 N HN 0.471 nan 8.380 nan 0.000 0.423 354 L N 0.561 121.775 121.223 -0.016 0.000 2.013 354 L HA -0.206 4.132 4.340 -0.004 0.000 0.212 354 L C 2.601 179.467 176.870 -0.007 0.000 1.073 354 L CA 1.318 56.149 54.840 -0.014 0.000 0.753 354 L CB -0.616 41.431 42.059 -0.019 0.000 0.890 354 L HN 0.182 nan 8.230 nan 0.000 0.432 355 S N -0.100 115.599 115.700 -0.003 0.000 2.356 355 S HA -0.255 4.212 4.470 -0.004 0.000 0.223 355 S C 2.278 176.878 174.600 0.000 0.000 1.032 355 S CA 1.511 59.711 58.200 0.001 0.000 1.005 355 S CB -0.303 62.900 63.200 0.005 0.000 0.867 355 S HN 0.382 nan 8.310 nan 0.000 0.449 356 R N 0.937 121.437 120.500 -0.000 0.000 2.105 356 R HA -0.067 4.271 4.340 -0.004 0.000 0.239 356 R C 2.245 178.544 176.300 -0.002 0.000 1.135 356 R CA 1.554 57.654 56.100 -0.000 0.000 0.967 356 R CB -0.933 29.366 30.300 -0.001 0.000 0.861 356 R HN 0.482 nan 8.270 nan 0.000 0.442 357 A N 1.704 124.522 122.820 -0.004 0.000 1.902 357 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 357 A C 2.101 179.683 177.584 -0.003 0.000 1.181 357 A CA 1.690 53.724 52.037 -0.004 0.000 0.623 357 A CB -0.402 18.594 19.000 -0.007 0.000 0.818 357 A HN 0.728 nan 8.150 nan 0.000 0.443 358 Q N -1.017 118.781 119.800 -0.003 0.000 2.402 358 Q HA 0.209 4.547 4.340 -0.004 0.000 0.206 358 Q C 1.786 177.786 176.000 -0.001 0.000 0.919 358 Q CA 0.625 56.427 55.803 -0.002 0.000 0.923 358 Q CB -0.285 28.452 28.738 -0.002 0.000 1.048 358 Q HN 0.614 nan 8.270 nan 0.000 0.515 359 I N 1.231 121.801 120.570 0.000 0.000 2.252 359 I HA -0.244 3.923 4.170 -0.004 0.000 0.245 359 I C 2.393 178.510 176.117 0.000 0.000 1.102 359 I CA 0.868 62.168 61.300 0.001 0.000 1.385 359 I CB -0.215 37.786 38.000 0.001 0.000 1.064 359 I HN 0.293 nan 8.210 nan 0.000 0.414 360 L N 0.760 121.983 121.223 -0.000 0.000 2.027 360 L HA -0.256 4.082 4.340 -0.004 0.000 0.206 360 L C 2.539 179.408 176.870 -0.001 0.000 1.074 360 L CA 1.930 56.769 54.840 -0.001 0.000 0.745 360 L CB -0.718 41.340 42.059 -0.001 0.000 0.898 360 L HN 0.394 nan 8.230 nan 0.000 0.433 361 Q N -0.254 119.546 119.800 -0.001 0.000 2.077 361 Q HA -0.333 4.004 4.340 -0.004 0.000 0.206 361 Q C 2.225 178.224 176.000 -0.001 0.000 0.989 361 Q CA 2.513 58.315 55.803 -0.001 0.000 0.853 361 Q CB -0.202 28.535 28.738 -0.002 0.000 0.907 361 Q HN 0.585 nan 8.270 nan 0.000 0.418 362 Q N -0.555 119.245 119.800 -0.000 0.000 2.045 362 Q HA -0.250 4.087 4.340 -0.004 0.000 0.206 362 Q C 1.995 177.995 176.000 0.000 0.000 0.991 362 Q CA 1.915 57.718 55.803 0.000 0.000 0.851 362 Q CB -0.309 28.429 28.738 0.000 0.000 0.911 362 Q HN 0.542 nan 8.270 nan 0.000 0.418 363 A N 0.381 123.201 122.820 0.000 0.000 1.902 363 A HA -0.152 4.165 4.320 -0.004 0.000 0.217 363 A C 1.991 179.575 177.584 0.000 0.000 1.181 363 A CA 1.258 53.295 52.037 0.000 0.000 0.623 363 A CB -0.654 18.346 19.000 0.000 0.000 0.818 363 A HN 0.460 nan 8.150 nan 0.000 0.443 364 L N -0.800 120.423 121.223 -0.000 0.000 2.376 364 L HA -0.035 4.303 4.340 -0.004 0.000 0.219 364 L C 1.022 177.892 176.870 -0.000 0.000 1.133 364 L CA 0.465 55.304 54.840 -0.000 0.000 0.816 364 L CB -0.333 41.725 42.059 -0.001 0.000 0.933 364 L HN 0.461 nan 8.230 nan 0.000 0.449 365 E N 0.000 120.200 120.200 -0.000 0.000 2.725 365 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 365 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 365 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440