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 2vj9_1_A DATA FIRST_RESID 62 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PQVTVRANIA DATA SEQUENCE AITESDKFFI QGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcXXXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNIPQTD 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.660 176.600 0.101 0.000 1.382 62 E CA 0.000 56.449 56.400 0.081 0.000 0.976 62 E CB 0.000 29.755 29.700 0.092 0.000 0.812 63 M N 1.391 121.043 119.600 0.086 0.000 2.510 63 M HA 0.211 4.693 4.480 0.003 0.000 0.256 63 M C 0.440 176.778 176.300 0.064 0.000 1.132 63 M CA 0.221 55.576 55.300 0.093 0.000 1.105 63 M CB 0.910 33.571 32.600 0.101 0.000 1.375 63 M HN -0.088 nan 8.290 nan 0.000 0.477 64 V N 2.714 122.655 119.914 0.044 0.000 2.655 64 V HA -0.072 4.050 4.120 0.003 0.000 0.300 64 V C 0.320 176.410 176.094 -0.006 0.000 1.044 64 V CA 0.555 62.868 62.300 0.021 0.000 1.095 64 V CB 0.332 32.161 31.823 0.010 0.000 0.952 64 V HN 0.515 nan 8.190 nan 0.000 0.485 65 D N 2.887 123.281 120.400 -0.010 0.000 2.907 65 D HA -0.153 4.489 4.640 0.003 0.000 0.226 65 D C 0.823 177.082 176.300 -0.068 0.000 1.141 65 D CA 1.155 55.134 54.000 -0.035 0.000 0.779 65 D CB -0.904 39.869 40.800 -0.045 0.000 1.095 65 D HN 0.937 nan 8.370 nan 0.000 0.430 66 N N 0.168 118.842 118.700 -0.043 0.000 2.270 66 N HA 0.018 4.760 4.740 0.003 0.000 0.198 66 N C 0.348 175.834 175.510 -0.040 0.000 1.117 66 N CA 0.085 53.104 53.050 -0.051 0.000 0.845 66 N CB 0.232 38.739 38.487 0.034 0.000 0.980 66 N HN 0.335 nan 8.380 nan 0.000 0.486 67 L N 0.252 121.444 121.223 -0.053 0.000 2.334 67 L HA 0.560 4.902 4.340 0.003 0.000 0.273 67 L C 0.250 177.021 176.870 -0.166 0.000 1.013 67 L CA -0.856 53.930 54.840 -0.090 0.000 0.816 67 L CB 1.860 43.916 42.059 -0.005 0.000 1.278 67 L HN -0.062 nan 8.230 nan 0.000 0.431 68 R N 0.474 120.702 120.500 -0.453 0.000 2.888 68 R HA 0.876 5.218 4.340 0.003 0.000 0.264 68 R C -0.466 175.434 176.300 -0.667 0.000 1.045 68 R CA -0.596 55.196 56.100 -0.515 0.000 0.962 68 R CB 2.187 32.157 30.300 -0.550 0.000 1.210 68 R HN 0.836 nan 8.270 nan 0.000 0.479 69 G N 0.708 109.277 108.800 -0.385 0.000 2.373 69 G HA2 -0.046 3.916 3.960 0.003 0.000 0.634 69 G HA3 -0.046 3.916 3.960 0.003 0.000 0.634 69 G C -1.555 172.966 174.900 -0.632 0.000 1.267 69 G CA -0.924 43.969 45.100 -0.345 0.000 1.008 69 G HN 0.424 nan 8.290 nan 0.000 0.497 70 K N -1.001 118.998 120.400 -0.667 0.000 2.495 70 K HA 0.639 4.961 4.320 0.003 0.000 0.268 70 K C 1.555 177.896 176.600 -0.433 0.000 1.008 70 K CA -0.278 55.673 56.287 -0.560 0.000 0.882 70 K CB 1.776 34.166 32.500 -0.183 0.000 1.443 70 K HN 0.829 nan 8.250 nan 0.000 0.447 71 S N -0.325 115.334 115.700 -0.067 0.000 2.383 71 S HA -0.150 4.322 4.470 0.003 0.000 0.229 71 S C 1.844 176.485 174.600 0.068 0.000 1.030 71 S CA 1.453 59.733 58.200 0.135 0.000 1.002 71 S CB -0.657 62.649 63.200 0.176 0.000 0.829 71 S HN 0.841 nan 8.310 nan 0.000 0.467 72 G N 0.598 109.416 108.800 0.030 0.000 2.448 72 G HA2 -0.013 3.949 3.960 0.003 0.000 0.218 72 G HA3 -0.013 3.949 3.960 0.003 0.000 0.218 72 G C 1.425 176.353 174.900 0.046 0.000 1.135 72 G CA 0.508 45.630 45.100 0.037 0.000 0.784 72 G HN 0.642 nan 8.290 nan 0.000 0.543 73 Q N -0.852 118.975 119.800 0.045 0.000 2.189 73 Q HA 0.392 4.734 4.340 0.003 0.000 0.223 73 Q C 0.655 176.808 176.000 0.255 0.000 0.828 73 Q CA 0.177 56.061 55.803 0.134 0.000 0.967 73 Q CB 1.702 30.497 28.738 0.095 0.000 1.139 73 Q HN 0.449 nan 8.270 nan 0.000 0.497 74 G N 0.725 109.576 108.800 0.085 0.000 2.650 74 G HA2 -0.205 3.757 3.960 0.003 0.000 0.686 74 G HA3 -0.205 3.757 3.960 0.003 0.000 0.686 74 G C -1.406 173.475 174.900 -0.032 0.000 1.205 74 G CA -0.998 44.132 45.100 0.049 0.000 0.781 74 G HN 0.106 nan 8.290 nan 0.000 0.648 75 Y N 0.299 120.594 120.300 -0.008 0.000 2.342 75 Y HA 0.681 5.232 4.550 0.003 0.000 0.334 75 Y C 0.756 176.627 175.900 -0.048 0.000 1.067 75 Y CA -0.151 57.919 58.100 -0.050 0.000 1.128 75 Y CB 1.659 40.072 38.460 -0.077 0.000 1.200 75 Y HN 0.788 nan 8.280 nan 0.000 0.464 76 Y N 0.128 120.478 120.300 0.083 0.000 2.576 76 Y HA 0.835 5.387 4.550 0.003 0.000 0.346 76 Y C -1.639 174.291 175.900 0.050 0.000 1.018 76 Y CA -1.695 56.417 58.100 0.020 0.000 1.050 76 Y CB 1.001 39.500 38.460 0.066 0.000 1.280 76 Y HN 0.424 nan 8.280 nan 0.000 0.474 77 V N 1.435 121.469 119.914 0.200 0.000 2.914 77 V HA 0.408 4.530 4.120 0.003 0.000 0.314 77 V C -0.835 175.369 176.094 0.183 0.000 1.084 77 V CA -0.902 61.473 62.300 0.125 0.000 0.963 77 V CB 1.896 33.739 31.823 0.034 0.000 1.025 77 V HN 0.981 nan 8.190 nan 0.000 0.432 78 E N 4.797 125.104 120.200 0.178 0.000 2.316 78 E HA 0.484 4.836 4.350 0.003 0.000 0.275 78 E C -0.812 175.834 176.600 0.078 0.000 1.029 78 E CA -0.178 56.319 56.400 0.161 0.000 0.871 78 E CB 0.840 30.666 29.700 0.210 0.000 1.022 78 E HN 0.655 nan 8.360 nan 0.000 0.418 79 M N 2.033 121.662 119.600 0.048 0.000 2.631 79 M HA 0.334 4.816 4.480 0.003 0.000 0.288 79 M C -0.602 175.704 176.300 0.011 0.000 1.260 79 M CA -0.972 54.326 55.300 -0.003 0.000 0.842 79 M CB 2.453 35.022 32.600 -0.050 0.000 1.743 79 M HN 0.538 nan 8.290 nan 0.000 0.461 80 T N -0.372 114.181 114.554 -0.001 0.000 2.887 80 T HA 0.828 5.180 4.350 0.003 0.000 0.288 80 T C -0.674 174.034 174.700 0.012 0.000 1.021 80 T CA -0.777 61.328 62.100 0.008 0.000 1.000 80 T CB 1.586 70.458 68.868 0.007 0.000 1.034 80 T HN 0.689 nan 8.240 nan 0.000 0.467 81 V N -1.022 118.887 119.914 -0.008 0.000 2.735 81 V HA 0.996 5.118 4.120 0.003 0.000 0.310 81 V C 0.429 176.552 176.094 0.048 0.000 1.061 81 V CA 0.089 62.367 62.300 -0.037 0.000 0.913 81 V CB 0.638 32.274 31.823 -0.312 0.000 1.005 81 V HN 2.031 nan 8.190 nan 0.000 0.428 82 G N 2.818 111.687 108.800 0.114 0.000 2.756 82 G HA2 0.147 4.109 3.960 0.003 0.000 0.678 82 G HA3 0.147 4.109 3.960 0.003 0.000 0.678 82 G C -0.458 174.513 174.900 0.119 0.000 1.349 82 G CA -0.317 44.895 45.100 0.187 0.000 0.847 82 G HN 1.775 nan 8.290 nan 0.000 0.548 83 S N 2.471 118.239 115.700 0.113 0.000 2.659 83 S HA 0.722 5.194 4.470 0.003 0.000 0.312 83 S C -2.166 172.470 174.600 0.061 0.000 1.114 83 S CA -0.679 57.565 58.200 0.073 0.000 1.063 83 S CB 2.630 65.870 63.200 0.066 0.000 0.996 83 S HN 0.798 nan 8.310 nan 0.000 0.478 84 P HA 0.308 nan 4.420 nan 0.000 0.272 84 P C -2.923 174.402 177.300 0.043 0.000 1.240 84 P CA -1.703 61.418 63.100 0.035 0.000 0.791 84 P CB -0.831 30.881 31.700 0.021 0.000 0.978 85 P HA 0.120 nan 4.420 nan 0.000 0.264 85 P C -0.554 176.764 177.300 0.030 0.000 1.193 85 P CA 0.543 63.663 63.100 0.033 0.000 0.763 85 P CB 0.133 31.843 31.700 0.018 0.000 0.810 86 Q N 1.556 121.380 119.800 0.041 0.000 2.347 86 Q HA 0.288 4.630 4.340 0.003 0.000 0.262 86 Q C -0.260 175.751 176.000 0.019 0.000 0.980 86 Q CA -0.410 55.413 55.803 0.033 0.000 0.867 86 Q CB 0.923 29.705 28.738 0.073 0.000 1.242 86 Q HN 0.351 nan 8.270 nan 0.000 0.453 87 T N 3.898 118.460 114.554 0.012 0.000 2.851 87 T HA 0.426 4.778 4.350 0.003 0.000 0.298 87 T C -0.191 174.521 174.700 0.020 0.000 0.977 87 T CA -0.010 62.100 62.100 0.017 0.000 1.126 87 T CB 0.224 69.104 68.868 0.020 0.000 0.916 87 T HN 0.336 nan 8.240 nan 0.000 0.529 88 L N 3.352 124.593 121.223 0.031 0.000 2.434 88 L HA 0.457 4.799 4.340 0.003 0.000 0.260 88 L C -0.073 176.837 176.870 0.068 0.000 0.983 88 L CA -1.022 53.841 54.840 0.039 0.000 0.820 88 L CB 2.303 44.381 42.059 0.032 0.000 1.361 88 L HN 0.556 nan 8.230 nan 0.000 0.410 89 N N 2.370 121.106 118.700 0.061 0.000 2.434 89 N HA 0.507 5.249 4.740 0.003 0.000 0.272 89 N C -1.175 174.420 175.510 0.142 0.000 1.040 89 N CA -0.531 52.575 53.050 0.094 0.000 0.956 89 N CB 1.260 39.671 38.487 -0.127 0.000 1.108 89 N HN 0.236 nan 8.380 nan 0.000 0.481 90 I N 3.128 123.805 120.570 0.177 0.000 2.418 90 I HA 0.216 4.388 4.170 0.003 0.000 0.287 90 I C -0.013 176.126 176.117 0.036 0.000 1.008 90 I CA -0.678 60.693 61.300 0.118 0.000 1.104 90 I CB 1.458 39.525 38.000 0.110 0.000 1.264 90 I HN 0.487 nan 8.210 nan 0.000 0.438 91 L N 7.033 128.136 121.223 -0.201 0.000 2.455 91 L HA 0.205 4.547 4.340 0.003 0.000 0.272 91 L C -0.351 176.391 176.870 -0.214 0.000 1.174 91 L CA -0.023 54.584 54.840 -0.388 0.000 0.869 91 L CB 0.828 42.242 42.059 -1.075 0.000 1.130 91 L HN 0.321 nan 8.230 nan 0.000 0.474 92 V N 4.785 124.615 119.914 -0.140 0.000 2.368 92 V HA 0.199 4.321 4.120 0.003 0.000 0.266 92 V C -0.358 175.654 176.094 -0.136 0.000 1.045 92 V CA -0.223 61.992 62.300 -0.141 0.000 0.899 92 V CB 1.077 32.822 31.823 -0.129 0.000 1.006 92 V HN 0.706 nan 8.190 nan 0.000 0.470 93 D N 3.313 123.636 120.400 -0.129 0.000 2.440 93 D HA 0.219 4.861 4.640 0.003 0.000 0.252 93 D C 1.092 177.373 176.300 -0.032 0.000 1.180 93 D CA -0.242 53.714 54.000 -0.073 0.000 0.894 93 D CB 1.726 42.493 40.800 -0.054 0.000 1.111 93 D HN 0.578 nan 8.370 nan 0.000 0.544 94 T N -0.099 114.437 114.554 -0.030 0.000 3.160 94 T HA 0.155 4.507 4.350 0.003 0.000 0.257 94 T C 1.415 176.261 174.700 0.243 0.000 1.147 94 T CA 0.234 62.375 62.100 0.067 0.000 1.064 94 T CB 0.164 68.957 68.868 -0.124 0.000 0.949 94 T HN 0.294 nan 8.240 nan 0.000 0.526 95 G N 0.728 109.633 108.800 0.175 0.000 3.337 95 G HA2 0.468 4.431 3.960 0.003 0.000 0.246 95 G HA3 0.468 4.431 3.960 0.003 0.000 0.246 95 G C 0.232 175.295 174.900 0.271 0.000 1.131 95 G CA 0.094 45.332 45.100 0.230 0.000 0.773 95 G HN 0.773 nan 8.290 nan 0.000 0.544 96 S N -2.033 113.792 115.700 0.209 0.000 2.688 96 S HA 0.644 5.116 4.470 0.003 0.000 0.275 96 S C -0.086 174.591 174.600 0.128 0.000 1.175 96 S CA -0.206 58.114 58.200 0.200 0.000 0.818 96 S CB 1.656 65.065 63.200 0.349 0.000 1.157 96 S HN -0.052 nan 8.310 nan 0.000 0.482 97 S N 0.084 115.856 115.700 0.119 0.000 2.900 97 S HA 0.391 4.863 4.470 0.003 0.000 0.253 97 S C -0.594 174.103 174.600 0.161 0.000 1.029 97 S CA -0.429 57.832 58.200 0.102 0.000 1.096 97 S CB -0.330 62.899 63.200 0.048 0.000 1.067 97 S HN 0.669 nan 8.310 nan 0.000 0.610 98 N N 1.256 120.088 118.700 0.220 0.000 2.430 98 N HA 0.459 5.201 4.740 0.003 0.000 0.292 98 N C -1.278 174.447 175.510 0.359 0.000 1.051 98 N CA -0.415 52.809 53.050 0.289 0.000 0.917 98 N CB 1.029 39.716 38.487 0.334 0.000 1.164 98 N HN 0.275 nan 8.380 nan 0.000 0.484 99 F N 2.250 122.291 119.950 0.151 0.000 2.404 99 F HA 0.652 5.180 4.527 0.002 0.000 0.358 99 F C -0.335 175.493 175.800 0.047 0.000 1.120 99 F CA -0.602 57.441 58.000 0.072 0.000 1.144 99 F CB 0.365 39.398 39.000 0.055 0.000 1.133 99 F HN 0.451 nan 8.300 nan 0.000 0.495 100 A N 5.785 128.431 122.820 -0.291 0.000 2.486 100 A HA 0.729 5.051 4.320 0.003 0.000 0.300 100 A C -1.503 175.785 177.584 -0.493 0.000 1.048 100 A CA -0.547 51.180 52.037 -0.517 0.000 0.696 100 A CB 1.666 20.207 19.000 -0.766 0.000 1.278 100 A HN 0.963 nan 8.150 nan 0.000 0.405 101 V N -0.427 119.225 119.914 -0.436 0.000 2.789 101 V HA 0.912 5.034 4.120 0.003 0.000 0.311 101 V C 0.444 176.534 176.094 -0.006 0.000 1.073 101 V CA -0.267 61.924 62.300 -0.181 0.000 0.921 101 V CB 1.217 32.883 31.823 -0.262 0.000 1.009 101 V HN 1.770 nan 8.190 nan 0.000 0.426 102 G N 1.884 110.783 108.800 0.166 0.000 2.265 102 G HA2 0.494 4.456 3.960 0.003 0.000 0.240 102 G HA3 0.494 4.456 3.960 0.003 0.000 0.240 102 G C 0.538 175.522 174.900 0.140 0.000 1.270 102 G CA 0.246 45.433 45.100 0.144 0.000 0.901 102 G HN 2.008 nan 8.290 nan 0.000 0.507 103 A N 1.362 124.233 122.820 0.085 0.000 2.630 103 A HA 0.781 5.103 4.320 0.003 0.000 0.287 103 A C 0.633 178.184 177.584 -0.056 0.000 1.040 103 A CA 0.797 52.908 52.037 0.123 0.000 0.971 103 A CB 0.149 19.184 19.000 0.058 0.000 1.241 103 A HN 1.945 nan 8.150 nan 0.000 0.558 104 A N 0.019 122.617 122.820 -0.370 0.000 2.594 104 A HA 0.760 5.082 4.320 0.003 0.000 0.295 104 A C -3.298 173.729 177.584 -0.928 0.000 1.071 104 A CA -1.423 50.212 52.037 -0.670 0.000 0.685 104 A CB 0.519 19.363 19.000 -0.261 0.000 1.285 104 A HN 0.007 nan 8.150 nan 0.000 0.405 105 P HA 0.210 nan 4.420 nan 0.000 0.265 105 P C -0.775 176.373 177.300 -0.252 0.000 1.187 105 P CA 0.707 63.481 63.100 -0.543 0.000 0.766 105 P CB 0.166 31.691 31.700 -0.291 0.000 0.820 106 H N 2.971 121.865 119.070 -0.292 0.000 3.038 106 H HA 0.218 4.776 4.556 0.003 0.000 0.362 106 H C -2.188 172.989 175.328 -0.252 0.000 1.167 106 H CA -1.850 54.045 56.048 -0.254 0.000 1.197 106 H CB 2.057 31.658 29.762 -0.268 0.000 1.840 106 H HN 0.132 nan 8.280 nan 0.000 0.540 107 P HA -0.048 nan 4.420 nan 0.000 0.219 107 P C 0.885 178.178 177.300 -0.011 0.000 1.146 107 P CA 1.310 64.200 63.100 -0.349 0.000 0.808 107 P CB -0.000 31.358 31.700 -0.570 0.000 0.779 108 F N -1.926 118.093 119.950 0.115 0.000 2.727 108 F HA 0.188 4.717 4.527 0.003 0.000 0.302 108 F C 0.828 176.430 175.800 -0.331 0.000 1.097 108 F CA -0.603 57.346 58.000 -0.085 0.000 1.330 108 F CB 0.244 39.240 39.000 -0.006 0.000 1.084 108 F HN -0.218 nan 8.300 nan 0.000 0.578 109 L N -0.064 121.072 121.223 -0.145 0.000 2.296 109 L HA 0.272 4.614 4.340 0.003 0.000 0.286 109 L C 0.521 177.257 176.870 -0.224 0.000 1.023 109 L CA -0.543 54.130 54.840 -0.277 0.000 0.812 109 L CB 1.302 43.177 42.059 -0.307 0.000 1.223 109 L HN 0.092 nan 8.230 nan 0.000 0.421 110 H N 2.037 121.068 119.070 -0.064 0.000 2.535 110 H HA 0.113 4.671 4.556 0.003 0.000 0.273 110 H C 0.007 175.326 175.328 -0.015 0.000 0.983 110 H CA 0.201 56.229 56.048 -0.034 0.000 1.238 110 H CB 0.278 30.006 29.762 -0.057 0.000 1.412 110 H HN 0.478 nan 8.280 nan 0.000 0.562 111 R N -0.908 119.649 120.500 0.094 0.000 2.712 111 R HA 0.370 4.712 4.340 0.003 0.000 0.272 111 R C -1.908 174.453 176.300 0.103 0.000 1.032 111 R CA -1.173 54.951 56.100 0.040 0.000 0.874 111 R CB 1.393 31.686 30.300 -0.012 0.000 1.256 111 R HN 0.111 nan 8.270 nan 0.000 0.468 112 Y N -2.025 118.255 120.300 -0.033 0.000 2.656 112 Y HA 0.483 5.036 4.550 0.005 0.000 0.334 112 Y C -1.598 174.331 175.900 0.048 0.000 1.179 112 Y CA -1.704 56.382 58.100 -0.023 0.000 1.050 112 Y CB 0.715 39.137 38.460 -0.063 0.000 1.308 112 Y HN 0.612 nan 8.280 nan 0.000 0.456 113 Y N 3.032 123.364 120.300 0.053 0.000 2.569 113 Y HA 0.272 4.823 4.550 0.002 0.000 0.332 113 Y C -0.510 175.375 175.900 -0.024 0.000 1.120 113 Y CA -0.468 57.611 58.100 -0.035 0.000 1.416 113 Y CB 0.686 39.118 38.460 -0.045 0.000 1.210 113 Y HN 0.694 nan 8.280 nan 0.000 0.528 114 Q N 7.338 127.002 119.800 -0.226 0.000 2.466 114 Q HA 0.276 4.618 4.340 0.003 0.000 0.242 114 Q C 0.865 176.559 176.000 -0.509 0.000 1.046 114 Q CA -0.463 55.144 55.803 -0.327 0.000 0.841 114 Q CB 1.081 29.667 28.738 -0.252 0.000 1.193 114 Q HN 0.803 nan 8.270 nan 0.000 0.508 115 R N 1.130 121.167 120.500 -0.771 0.000 2.120 115 R HA -0.174 4.168 4.340 0.003 0.000 0.234 115 R C 2.105 178.174 176.300 -0.385 0.000 1.123 115 R CA 1.243 56.821 56.100 -0.870 0.000 0.975 115 R CB 0.145 29.733 30.300 -1.187 0.000 0.866 115 R HN 0.588 nan 8.270 nan 0.000 0.446 116 Q N 1.063 120.710 119.800 -0.256 0.000 2.437 116 Q HA -0.117 4.225 4.340 0.003 0.000 0.210 116 Q C 1.430 177.383 176.000 -0.078 0.000 0.972 116 Q CA 1.376 57.107 55.803 -0.121 0.000 0.903 116 Q CB -0.019 28.666 28.738 -0.089 0.000 0.967 116 Q HN 0.432 nan 8.270 nan 0.000 0.486 117 L N 0.747 121.911 121.223 -0.097 0.000 2.592 117 L HA 0.223 4.565 4.340 0.003 0.000 0.227 117 L C 0.894 177.761 176.870 -0.005 0.000 1.127 117 L CA -0.107 54.704 54.840 -0.048 0.000 0.884 117 L CB 0.348 42.373 42.059 -0.057 0.000 1.065 117 L HN 0.001 nan 8.230 nan 0.000 0.457 118 S N -0.595 115.109 115.700 0.007 0.000 2.433 118 S HA 0.202 4.674 4.470 0.003 0.000 0.310 118 S C 1.127 175.789 174.600 0.104 0.000 1.097 118 S CA -0.517 57.734 58.200 0.085 0.000 1.103 118 S CB 1.334 64.637 63.200 0.172 0.000 0.992 118 S HN 0.282 nan 8.310 nan 0.000 0.469 119 S N 2.803 118.556 115.700 0.089 0.000 2.522 119 S HA -0.055 4.417 4.470 0.003 0.000 0.227 119 S C 1.363 176.022 174.600 0.097 0.000 0.986 119 S CA 0.876 59.124 58.200 0.080 0.000 0.929 119 S CB -0.549 62.683 63.200 0.053 0.000 0.769 119 S HN 0.835 nan 8.310 nan 0.000 0.529 120 T N -2.468 112.161 114.554 0.125 0.000 3.069 120 T HA 0.240 4.592 4.350 0.003 0.000 0.252 120 T C 0.175 174.968 174.700 0.154 0.000 1.053 120 T CA -0.583 61.586 62.100 0.115 0.000 0.964 120 T CB -0.654 68.275 68.868 0.101 0.000 1.005 120 T HN 0.381 nan 8.240 nan 0.000 0.532 121 Y N 3.192 123.544 120.300 0.086 0.000 2.526 121 Y HA 0.408 4.959 4.550 0.002 0.000 0.330 121 Y C 0.476 176.419 175.900 0.070 0.000 1.156 121 Y CA -1.113 57.049 58.100 0.103 0.000 1.419 121 Y CB 0.469 38.981 38.460 0.088 0.000 1.250 121 Y HN 0.026 nan 8.280 nan 0.000 0.540 122 R N 5.495 125.585 120.500 -0.684 0.000 2.439 122 R HA 0.191 4.533 4.340 0.003 0.000 0.310 122 R C -1.669 174.128 176.300 -0.838 0.000 0.955 122 R CA -0.714 55.057 56.100 -0.549 0.000 0.853 122 R CB 1.030 31.187 30.300 -0.238 0.000 1.171 122 R HN 0.835 nan 8.270 nan 0.000 0.449 123 D N 4.168 124.254 120.400 -0.522 0.000 2.312 123 D HA 0.090 4.732 4.640 0.003 0.000 0.252 123 D C 0.795 177.034 176.300 -0.102 0.000 1.150 123 D CA -0.184 53.679 54.000 -0.227 0.000 0.870 123 D CB 1.081 41.910 40.800 0.048 0.000 1.153 123 D HN 0.581 nan 8.370 nan 0.000 0.457 124 L N 3.512 124.711 121.223 -0.041 0.000 2.592 124 L HA 0.215 4.557 4.340 0.003 0.000 0.227 124 L C 0.841 177.725 176.870 0.022 0.000 1.127 124 L CA -0.149 54.687 54.840 -0.006 0.000 0.884 124 L CB -0.202 41.867 42.059 0.016 0.000 1.065 124 L HN 0.495 nan 8.230 nan 0.000 0.457 125 R N 0.758 121.281 120.500 0.038 0.000 3.264 125 R HA -0.200 4.142 4.340 0.003 0.000 0.251 125 R C -0.373 175.955 176.300 0.046 0.000 0.971 125 R CA 0.414 56.540 56.100 0.044 0.000 0.658 125 R CB -1.406 28.912 30.300 0.030 0.000 1.095 125 R HN 0.091 nan 8.270 nan 0.000 0.443 126 K N -0.250 120.187 120.400 0.061 0.000 2.561 126 K HA 0.449 4.771 4.320 0.003 0.000 0.254 126 K C -0.315 176.334 176.600 0.082 0.000 0.942 126 K CA 0.045 56.369 56.287 0.061 0.000 0.818 126 K CB 1.849 34.381 32.500 0.055 0.000 1.306 126 K HN 0.167 nan 8.250 nan 0.000 0.435 127 G N 1.053 109.900 108.800 0.078 0.000 2.528 127 G HA2 0.611 4.573 3.960 0.003 0.000 0.289 127 G HA3 0.611 4.573 3.960 0.003 0.000 0.289 127 G C -1.210 173.754 174.900 0.108 0.000 1.192 127 G CA -0.419 44.741 45.100 0.100 0.000 0.921 127 G HN 0.548 nan 8.290 nan 0.000 0.512 128 V N 0.143 120.143 119.914 0.143 0.000 2.932 128 V HA 0.673 4.795 4.120 0.003 0.000 0.307 128 V C -2.021 174.125 176.094 0.087 0.000 1.147 128 V CA -1.002 61.366 62.300 0.114 0.000 0.951 128 V CB 1.940 33.846 31.823 0.138 0.000 1.031 128 V HN 0.827 nan 8.190 nan 0.000 0.426 129 Y N 5.437 125.628 120.300 -0.181 0.000 2.350 129 Y HA 0.796 5.348 4.550 0.003 0.000 0.338 129 Y C -1.148 174.400 175.900 -0.586 0.000 0.961 129 Y CA -0.660 57.241 58.100 -0.333 0.000 1.100 129 Y CB 2.057 40.393 38.460 -0.207 0.000 1.179 129 Y HN 0.463 nan 8.280 nan 0.000 0.454 130 V N 9.115 128.048 119.914 -1.635 0.000 2.409 130 V HA 0.459 4.581 4.120 0.003 0.000 0.290 130 V C -2.511 172.515 176.094 -1.779 0.000 1.017 130 V CA -1.664 59.629 62.300 -1.677 0.000 0.841 130 V CB 1.683 32.383 31.823 -1.872 0.000 1.003 130 V HN 0.689 nan 8.190 nan 0.000 0.426 131 P HA 0.544 nan 4.420 nan 0.000 0.298 131 P C -1.622 175.246 177.300 -0.721 0.000 1.314 131 P CA -0.406 62.189 63.100 -0.841 0.000 0.854 131 P CB 1.503 32.942 31.700 -0.436 0.000 1.019 132 Y N -0.482 119.712 120.300 -0.176 0.000 2.730 132 Y HA 0.328 4.880 4.550 0.003 0.000 0.325 132 Y C 2.320 178.207 175.900 -0.022 0.000 1.132 132 Y CA -0.453 57.612 58.100 -0.059 0.000 1.206 132 Y CB -0.009 38.470 38.460 0.031 0.000 1.390 132 Y HN 0.180 nan 8.280 nan 0.000 0.555 133 T N -0.577 114.087 114.554 0.182 0.000 2.746 133 T HA -0.190 4.162 4.350 0.003 0.000 0.267 133 T C 0.408 175.173 174.700 0.109 0.000 1.039 133 T CA 1.316 63.471 62.100 0.091 0.000 1.142 133 T CB -0.145 68.753 68.868 0.051 0.000 0.866 133 T HN 0.448 nan 8.240 nan 0.000 0.444 134 Q N 0.294 120.187 119.800 0.155 0.000 2.341 134 Q HA 0.477 4.819 4.340 0.003 0.000 0.268 134 Q C -0.192 175.959 176.000 0.252 0.000 1.013 134 Q CA -0.227 55.668 55.803 0.154 0.000 0.798 134 Q CB 1.017 29.822 28.738 0.112 0.000 1.253 134 Q HN 0.476 nan 8.270 nan 0.000 0.457 135 G N 2.848 111.791 108.800 0.238 0.000 2.730 135 G HA2 -0.176 3.786 3.960 0.003 0.000 0.686 135 G HA3 -0.176 3.786 3.960 0.003 0.000 0.686 135 G C -1.412 173.650 174.900 0.271 0.000 1.343 135 G CA -0.222 45.069 45.100 0.319 0.000 0.826 135 G HN 0.832 nan 8.290 nan 0.000 0.582 136 K N -0.832 119.667 120.400 0.165 0.000 2.575 136 K HA 0.763 5.085 4.320 0.003 0.000 0.279 136 K C -0.557 175.963 176.600 -0.134 0.000 0.969 136 K CA -0.982 55.202 56.287 -0.171 0.000 0.868 136 K CB 1.845 34.219 32.500 -0.209 0.000 1.457 136 K HN 1.610 nan 8.250 nan 0.000 0.426 137 W N 0.537 121.596 121.300 -0.401 0.000 3.042 137 W HA 0.630 5.292 4.660 0.004 0.000 0.342 137 W C -1.630 174.768 176.519 -0.201 0.000 1.240 137 W CA -0.642 56.525 57.345 -0.296 0.000 1.166 137 W CB 1.281 30.451 29.460 -0.485 0.000 1.469 137 W HN 0.847 nan 8.180 nan 0.000 0.579 138 E N 0.604 121.052 120.200 0.414 0.000 2.317 138 E HA 0.664 5.016 4.350 0.003 0.000 0.270 138 E C -0.724 176.140 176.600 0.440 0.000 0.885 138 E CA -0.583 56.044 56.400 0.379 0.000 0.760 138 E CB 2.558 32.414 29.700 0.259 0.000 1.227 138 E HN 0.803 nan 8.360 nan 0.000 0.434 139 G N 1.741 110.780 108.800 0.398 0.000 2.606 139 G HA2 0.313 4.275 3.960 0.003 0.000 0.300 139 G HA3 0.313 4.275 3.960 0.003 0.000 0.300 139 G C -1.614 173.411 174.900 0.208 0.000 1.360 139 G CA -0.698 44.555 45.100 0.256 0.000 0.783 139 G HN 0.458 nan 8.290 nan 0.000 0.484 140 E N -0.227 120.067 120.200 0.157 0.000 2.175 140 E HA 0.596 4.948 4.350 0.003 0.000 0.278 140 E C -0.333 176.376 176.600 0.182 0.000 0.969 140 E CA -0.572 55.921 56.400 0.155 0.000 0.796 140 E CB 1.207 30.990 29.700 0.139 0.000 1.104 140 E HN 0.400 nan 8.360 nan 0.000 0.395 141 L N 3.616 124.940 121.223 0.168 0.000 2.371 141 L HA 0.694 5.036 4.340 0.003 0.000 0.272 141 L C 0.775 177.741 176.870 0.160 0.000 1.124 141 L CA 0.080 55.017 54.840 0.163 0.000 0.816 141 L CB 1.132 43.267 42.059 0.128 0.000 1.129 141 L HN 0.734 nan 8.230 nan 0.000 0.448 142 G N 0.557 109.456 108.800 0.166 0.000 2.606 142 G HA2 0.624 4.586 3.960 0.003 0.000 0.300 142 G HA3 0.624 4.586 3.960 0.003 0.000 0.300 142 G C -1.253 173.678 174.900 0.052 0.000 1.360 142 G CA -0.166 44.955 45.100 0.036 0.000 0.783 142 G HN 0.547 nan 8.290 nan 0.000 0.484 143 T N -2.011 112.499 114.554 -0.074 0.000 2.906 143 T HA 0.769 5.121 4.350 0.003 0.000 0.295 143 T C -1.460 173.294 174.700 0.090 0.000 1.061 143 T CA -0.626 61.501 62.100 0.045 0.000 1.000 143 T CB 2.900 71.778 68.868 0.017 0.000 1.103 143 T HN 0.635 nan 8.240 nan 0.000 0.486 144 D N -0.079 120.423 120.400 0.172 0.000 2.692 144 D HA 0.337 4.979 4.640 0.003 0.000 0.290 144 D C -1.034 175.362 176.300 0.159 0.000 1.281 144 D CA -0.654 53.468 54.000 0.203 0.000 0.804 144 D CB 1.717 42.725 40.800 0.346 0.000 1.331 144 D HN 0.684 nan 8.370 nan 0.000 0.432 145 L N 0.914 122.219 121.223 0.137 0.000 2.349 145 L HA 0.546 4.888 4.340 0.003 0.000 0.275 145 L C -0.180 176.758 176.870 0.112 0.000 1.115 145 L CA -0.613 54.291 54.840 0.105 0.000 0.820 145 L CB 1.185 43.291 42.059 0.077 0.000 1.135 145 L HN 0.074 nan 8.230 nan 0.000 0.445 146 V N 2.009 121.996 119.914 0.121 0.000 2.709 146 V HA 0.533 4.655 4.120 0.003 0.000 0.308 146 V C -0.321 175.830 176.094 0.094 0.000 1.062 146 V CA -0.424 61.948 62.300 0.120 0.000 0.901 146 V CB 2.148 34.086 31.823 0.191 0.000 1.003 146 V HN 0.848 nan 8.190 nan 0.000 0.425 147 S N 3.796 119.521 115.700 0.042 0.000 2.632 147 S HA 0.751 5.223 4.470 0.003 0.000 0.289 147 S C -0.797 173.798 174.600 -0.007 0.000 1.115 147 S CA -0.592 57.624 58.200 0.026 0.000 0.889 147 S CB 2.009 65.213 63.200 0.007 0.000 1.116 147 S HN 0.558 nan 8.310 nan 0.000 0.486 148 I N 2.562 123.130 120.570 -0.002 0.000 2.437 148 I HA 0.284 4.456 4.170 0.003 0.000 0.279 148 I C -2.119 173.976 176.117 -0.037 0.000 1.028 148 I CA -2.198 59.093 61.300 -0.016 0.000 1.142 148 I CB 1.874 39.879 38.000 0.008 0.000 1.266 148 I HN 0.377 nan 8.210 nan 0.000 0.461 149 P HA -0.162 nan 4.420 nan 0.000 0.216 149 P C 0.747 177.830 177.300 -0.361 0.000 1.150 149 P CA 1.534 64.488 63.100 -0.243 0.000 0.837 149 P CB 0.077 31.585 31.700 -0.321 0.000 0.786 150 H N -1.828 117.256 119.070 0.023 0.000 2.469 150 H HA 0.450 5.009 4.556 0.006 0.000 0.286 150 H C 1.094 176.441 175.328 0.031 0.000 1.106 150 H CA 0.102 56.166 56.048 0.026 0.000 1.055 150 H CB 0.176 29.954 29.762 0.026 0.000 1.618 150 H HN 0.103 nan 8.280 nan 0.000 0.559 151 G N 0.967 109.819 108.800 0.086 0.000 3.211 151 G HA2 0.331 4.293 3.960 0.003 0.000 0.167 151 G HA3 0.331 4.293 3.960 0.003 0.000 0.167 151 G C -2.581 172.353 174.900 0.057 0.000 1.212 151 G CA -1.458 43.690 45.100 0.081 0.000 0.928 151 G HN -0.087 nan 8.290 nan 0.000 0.607 152 P HA 0.165 nan 4.420 nan 0.000 0.268 152 P C -0.681 176.625 177.300 0.011 0.000 1.204 152 P CA 0.017 63.136 63.100 0.032 0.000 0.768 152 P CB 0.563 32.275 31.700 0.020 0.000 0.842 153 Q N 2.336 122.139 119.800 0.005 0.000 2.837 153 Q HA 0.229 4.571 4.340 0.003 0.000 0.235 153 Q C 0.077 176.067 176.000 -0.017 0.000 1.348 153 Q CA 0.028 55.826 55.803 -0.008 0.000 0.990 153 Q CB -0.394 28.340 28.738 -0.006 0.000 1.570 153 Q HN 0.299 nan 8.270 nan 0.000 0.575 154 V N -1.712 118.189 119.914 -0.021 0.000 3.181 154 V HA 0.806 4.928 4.120 0.003 0.000 0.308 154 V C -0.282 175.797 176.094 -0.025 0.000 1.214 154 V CA -0.914 61.363 62.300 -0.038 0.000 1.053 154 V CB 2.464 34.246 31.823 -0.069 0.000 1.069 154 V HN 0.259 nan 8.190 nan 0.000 0.441 155 T N 1.908 116.442 114.554 -0.033 0.000 2.841 155 T HA 0.746 5.098 4.350 0.003 0.000 0.285 155 T C -0.495 174.187 174.700 -0.030 0.000 0.991 155 T CA -0.351 61.742 62.100 -0.011 0.000 0.966 155 T CB 1.381 70.248 68.868 -0.003 0.000 0.962 155 T HN 1.508 nan 8.240 nan 0.000 0.438 156 V N 1.300 121.208 119.914 -0.011 0.000 2.914 156 V HA 0.746 4.868 4.120 0.003 0.000 0.314 156 V C -0.319 175.783 176.094 0.014 0.000 1.084 156 V CA -1.526 60.746 62.300 -0.047 0.000 0.963 156 V CB 1.933 33.661 31.823 -0.159 0.000 1.025 156 V HN 0.845 nan 8.190 nan 0.000 0.432 157 R N 2.193 122.693 120.500 -0.001 0.000 2.254 157 R HA 0.791 5.133 4.340 0.003 0.000 0.318 157 R C -0.310 176.019 176.300 0.049 0.000 1.031 157 R CA 0.343 56.468 56.100 0.040 0.000 0.905 157 R CB 0.976 31.290 30.300 0.023 0.000 1.050 157 R HN 1.261 nan 8.270 nan 0.000 0.456 158 A N 4.032 126.929 122.820 0.130 0.000 2.469 158 A HA 0.421 4.743 4.320 0.003 0.000 0.299 158 A C -1.099 176.619 177.584 0.224 0.000 1.098 158 A CA -1.084 51.061 52.037 0.181 0.000 0.737 158 A CB 1.342 20.544 19.000 0.337 0.000 1.312 158 A HN 0.793 nan 8.150 nan 0.000 0.414 159 N N 0.470 119.303 118.700 0.221 0.000 2.492 159 N HA 0.347 5.089 4.740 0.003 0.000 0.262 159 N C -0.840 174.857 175.510 0.312 0.000 1.202 159 N CA 0.750 53.932 53.050 0.220 0.000 0.926 159 N CB 0.495 39.094 38.487 0.186 0.000 1.078 159 N HN 0.519 nan 8.380 nan 0.000 0.454 160 I N 0.733 121.432 120.570 0.215 0.000 2.569 160 I HA 0.339 4.511 4.170 0.003 0.000 0.290 160 I C -0.362 175.797 176.117 0.069 0.000 1.088 160 I CA -1.050 60.292 61.300 0.068 0.000 1.047 160 I CB 2.019 40.002 38.000 -0.029 0.000 1.237 160 I HN 0.359 nan 8.210 nan 0.000 0.421 161 A N 4.703 127.501 122.820 -0.037 0.000 2.260 161 A HA 0.786 5.108 4.320 0.003 0.000 0.308 161 A C 0.100 177.615 177.584 -0.116 0.000 1.254 161 A CA -0.449 51.590 52.037 0.003 0.000 0.874 161 A CB 0.675 19.721 19.000 0.077 0.000 1.153 161 A HN 0.802 nan 8.150 nan 0.000 0.527 162 A N 3.966 126.804 122.820 0.031 0.000 2.316 162 A HA 0.550 4.872 4.320 0.003 0.000 0.311 162 A C 0.039 177.606 177.584 -0.028 0.000 1.339 162 A CA -0.331 51.729 52.037 0.037 0.000 0.960 162 A CB -0.435 18.614 19.000 0.082 0.000 1.152 162 A HN 0.768 nan 8.150 nan 0.000 0.547 163 I N 3.296 123.793 120.570 -0.121 0.000 2.517 163 I HA 0.074 4.246 4.170 0.003 0.000 0.285 163 I C 1.506 177.644 176.117 0.035 0.000 1.106 163 I CA 0.380 61.621 61.300 -0.099 0.000 1.402 163 I CB 1.118 38.992 38.000 -0.210 0.000 1.399 163 I HN 0.830 nan 8.210 nan 0.000 0.535 164 T N 0.714 115.314 114.554 0.078 0.000 2.971 164 T HA 0.259 4.611 4.350 0.003 0.000 0.252 164 T C 0.336 175.092 174.700 0.093 0.000 1.022 164 T CA -0.203 61.932 62.100 0.059 0.000 0.980 164 T CB 0.361 69.258 68.868 0.048 0.000 1.044 164 T HN 0.515 nan 8.240 nan 0.000 0.501 165 E N 0.922 121.212 120.200 0.149 0.000 2.343 165 E HA 0.595 4.947 4.350 0.003 0.000 0.278 165 E C -1.460 175.270 176.600 0.217 0.000 0.910 165 E CA -0.440 56.060 56.400 0.166 0.000 0.757 165 E CB 2.191 31.972 29.700 0.135 0.000 1.218 165 E HN 0.358 nan 8.360 nan 0.000 0.435 166 S N 2.109 117.946 115.700 0.228 0.000 2.570 166 S HA 0.670 5.142 4.470 0.003 0.000 0.270 166 S C -1.592 173.140 174.600 0.219 0.000 1.149 166 S CA -1.066 57.269 58.200 0.225 0.000 0.837 166 S CB 1.754 65.069 63.200 0.192 0.000 1.124 166 S HN 0.424 nan 8.310 nan 0.000 0.465 167 D N 0.214 120.737 120.400 0.205 0.000 2.686 167 D HA 0.434 5.076 4.640 0.003 0.000 0.249 167 D C -0.769 175.659 176.300 0.215 0.000 1.260 167 D CA -0.463 53.650 54.000 0.189 0.000 0.910 167 D CB 0.749 41.636 40.800 0.145 0.000 1.323 167 D HN 0.702 nan 8.370 nan 0.000 0.561 168 K N 2.227 122.761 120.400 0.223 0.000 3.069 168 K HA -0.259 4.063 4.320 0.003 0.000 0.267 168 K C 0.040 176.792 176.600 0.254 0.000 1.082 168 K CA 0.552 56.971 56.287 0.220 0.000 0.782 168 K CB -1.224 31.380 32.500 0.174 0.000 1.230 168 K HN 0.472 nan 8.250 nan 0.000 0.488 169 F N 0.305 120.293 119.950 0.064 0.000 2.289 169 F HA 0.248 4.777 4.527 0.003 0.000 0.280 169 F C 0.734 176.513 175.800 -0.034 0.000 1.045 169 F CA 0.060 58.055 58.000 -0.009 0.000 1.236 169 F CB 0.192 39.109 39.000 -0.139 0.000 1.116 169 F HN -0.049 nan 8.300 nan 0.000 0.550 170 F N 2.020 121.898 119.950 -0.119 0.000 2.518 170 F HA 0.227 4.756 4.527 0.003 0.000 0.359 170 F C 0.082 175.743 175.800 -0.230 0.000 1.118 170 F CA 0.016 57.747 58.000 -0.449 0.000 1.287 170 F CB 0.202 38.922 39.000 -0.466 0.000 1.132 170 F HN -0.232 nan 8.300 nan 0.000 0.587 171 I N 2.465 122.811 120.570 -0.373 0.000 2.378 171 I HA 0.151 4.323 4.170 0.003 0.000 0.291 171 I C -0.185 175.604 176.117 -0.546 0.000 0.992 171 I CA -0.809 60.284 61.300 -0.345 0.000 1.154 171 I CB 1.675 39.498 38.000 -0.296 0.000 1.315 171 I HN 0.564 nan 8.210 nan 0.000 0.448 172 Q N 4.889 124.161 119.800 -0.879 0.000 2.274 172 Q HA 0.200 4.542 4.340 0.003 0.000 0.280 172 Q C 1.064 176.764 176.000 -0.500 0.000 1.047 172 Q CA 1.135 56.317 55.803 -1.035 0.000 0.907 172 Q CB 0.514 28.377 28.738 -1.458 0.000 1.171 172 Q HN 0.991 nan 8.270 nan 0.000 0.381 173 G N 2.502 111.099 108.800 -0.337 0.000 2.159 173 G HA2 -0.344 3.618 3.960 0.003 0.000 0.256 173 G HA3 -0.344 3.618 3.960 0.003 0.000 0.256 173 G C 0.688 175.483 174.900 -0.174 0.000 0.977 173 G CA 0.663 45.657 45.100 -0.177 0.000 0.652 173 G HN 0.872 nan 8.290 nan 0.000 0.531 174 S N -0.053 115.462 115.700 -0.309 0.000 2.453 174 S HA 0.028 4.500 4.470 0.003 0.000 0.231 174 S C 1.417 175.866 174.600 -0.252 0.000 1.005 174 S CA 1.301 59.321 58.200 -0.300 0.000 0.949 174 S CB -0.166 62.606 63.200 -0.714 0.000 0.774 174 S HN 1.599 nan 8.310 nan 0.000 0.510 175 N N 0.551 119.066 118.700 -0.308 0.000 2.909 175 N HA -0.124 4.618 4.740 0.003 0.000 0.242 175 N C -0.346 174.863 175.510 -0.502 0.000 0.975 175 N CA 1.521 54.380 53.050 -0.318 0.000 0.921 175 N CB -1.872 36.467 38.487 -0.247 0.000 1.112 175 N HN 0.896 nan 8.380 nan 0.000 0.581 176 W N -0.736 120.297 121.300 -0.445 0.000 2.647 176 W HA 0.702 5.364 4.660 0.003 0.000 0.353 176 W C 0.215 176.644 176.519 -0.150 0.000 1.080 176 W CA -0.607 56.520 57.345 -0.364 0.000 1.208 176 W CB 0.543 29.835 29.460 -0.280 0.000 1.396 176 W HN -0.072 nan 8.180 nan 0.000 0.573 177 E N 1.009 121.393 120.200 0.306 0.000 2.641 177 E HA 0.326 4.678 4.350 0.003 0.000 0.224 177 E C 0.534 177.375 176.600 0.401 0.000 0.951 177 E CA 0.049 56.547 56.400 0.164 0.000 1.102 177 E CB 1.528 31.239 29.700 0.018 0.000 1.091 177 E HN 0.634 nan 8.360 nan 0.000 0.507 178 G N 0.107 109.207 108.800 0.500 0.000 2.663 178 G HA2 0.652 4.614 3.960 0.003 0.000 0.299 178 G HA3 0.652 4.614 3.960 0.003 0.000 0.299 178 G C -1.774 173.231 174.900 0.175 0.000 1.372 178 G CA -0.670 44.625 45.100 0.325 0.000 0.781 178 G HN 0.051 nan 8.290 nan 0.000 0.491 179 I N -0.483 120.156 120.570 0.114 0.000 2.686 179 I HA 0.648 4.820 4.170 0.003 0.000 0.295 179 I C -1.717 174.510 176.117 0.184 0.000 1.114 179 I CA -1.187 60.139 61.300 0.042 0.000 1.038 179 I CB 2.209 40.282 38.000 0.121 0.000 1.238 179 I HN 0.460 nan 8.210 nan 0.000 0.420 180 L N 7.663 128.940 121.223 0.091 0.000 2.301 180 L HA 0.642 4.984 4.340 0.003 0.000 0.278 180 L C -0.008 176.882 176.870 0.034 0.000 1.022 180 L CA -0.060 54.828 54.840 0.081 0.000 0.854 180 L CB 0.989 42.956 42.059 -0.153 0.000 1.226 180 L HN 0.632 nan 8.230 nan 0.000 0.429 181 G N 5.090 113.971 108.800 0.135 0.000 2.360 181 G HA2 0.353 4.315 3.960 0.003 0.000 0.279 181 G HA3 0.353 4.315 3.960 0.003 0.000 0.279 181 G C 0.454 175.388 174.900 0.056 0.000 1.189 181 G CA -0.353 44.815 45.100 0.113 0.000 0.941 181 G HN 0.736 nan 8.290 nan 0.000 0.445 182 L N 1.981 123.196 121.223 -0.012 0.000 2.640 182 L HA 0.256 4.598 4.340 0.003 0.000 0.230 182 L C 1.898 178.783 176.870 0.025 0.000 1.123 182 L CA -0.132 54.657 54.840 -0.084 0.000 0.900 182 L CB -0.027 41.802 42.059 -0.384 0.000 1.146 182 L HN 0.597 nan 8.230 nan 0.000 0.484 183 A N -0.826 122.003 122.820 0.014 0.000 2.336 183 A HA 0.392 4.714 4.320 0.003 0.000 0.278 183 A C -0.667 176.748 177.584 -0.281 0.000 1.371 183 A CA -0.094 51.800 52.037 -0.240 0.000 0.842 183 A CB 0.038 18.969 19.000 -0.114 0.000 1.363 183 A HN 0.086 nan 8.150 nan 0.000 0.517 184 Y N -1.985 118.225 120.300 -0.151 0.000 2.374 184 Y HA 0.440 4.992 4.550 0.004 0.000 0.322 184 Y C 1.615 177.504 175.900 -0.018 0.000 1.275 184 Y CA 0.222 58.289 58.100 -0.055 0.000 1.307 184 Y CB 1.059 39.482 38.460 -0.062 0.000 1.282 184 Y HN 0.645 nan 8.280 nan 0.000 0.509 185 A N 0.468 123.406 122.820 0.197 0.000 2.024 185 A HA -0.216 4.106 4.320 0.003 0.000 0.220 185 A C 1.959 179.596 177.584 0.088 0.000 1.164 185 A CA 1.830 53.938 52.037 0.118 0.000 0.643 185 A CB -0.777 18.288 19.000 0.108 0.000 0.806 185 A HN 0.962 nan 8.150 nan 0.000 0.451 186 E N 0.201 120.462 120.200 0.102 0.000 2.171 186 E HA -0.198 4.154 4.350 0.003 0.000 0.197 186 E C 1.538 178.174 176.600 0.060 0.000 0.997 186 E CA 1.604 58.049 56.400 0.076 0.000 0.810 186 E CB -0.262 29.493 29.700 0.091 0.000 0.738 186 E HN 0.847 nan 8.360 nan 0.000 0.467 187 I N -2.840 117.737 120.570 0.012 0.000 3.976 187 I HA 0.405 4.577 4.170 0.003 0.000 0.337 187 I C 0.579 176.671 176.117 -0.042 0.000 1.359 187 I CA -0.564 60.696 61.300 -0.068 0.000 1.098 187 I CB 0.369 38.166 38.000 -0.339 0.000 1.027 187 I HN -0.085 nan 8.210 nan 0.000 0.394 188 A N 2.164 124.987 122.820 0.006 0.000 2.425 188 A HA 0.519 4.841 4.320 0.003 0.000 0.242 188 A C 0.131 177.719 177.584 0.006 0.000 1.077 188 A CA -0.177 51.874 52.037 0.024 0.000 0.781 188 A CB 0.333 19.369 19.000 0.061 0.000 1.020 188 A HN 0.363 nan 8.150 nan 0.000 0.494 189 R N 1.551 122.047 120.500 -0.007 0.000 2.604 189 R HA 0.376 4.718 4.340 0.003 0.000 0.287 189 R C -2.296 174.017 176.300 0.021 0.000 0.970 189 R CA -2.256 53.829 56.100 -0.025 0.000 0.946 189 R CB 0.529 30.758 30.300 -0.118 0.000 1.127 189 R HN 0.410 nan 8.270 nan 0.000 0.473 190 P HA -0.085 nan 4.420 nan 0.000 0.219 190 P C -0.477 176.833 177.300 0.017 0.000 1.150 190 P CA 1.255 64.365 63.100 0.017 0.000 0.814 190 P CB 0.354 32.071 31.700 0.029 0.000 0.787 191 D N -3.211 117.205 120.400 0.026 0.000 2.768 191 D HA 0.053 4.695 4.640 0.003 0.000 0.327 191 D C -0.274 176.047 176.300 0.035 0.000 1.302 191 D CA -0.638 53.377 54.000 0.026 0.000 0.897 191 D CB -0.497 40.317 40.800 0.024 0.000 1.420 191 D HN -0.212 nan 8.370 nan 0.000 0.494 192 D N -1.024 119.397 120.400 0.035 0.000 2.378 192 D HA -0.084 4.558 4.640 0.003 0.000 0.227 192 D C 1.182 177.509 176.300 0.045 0.000 1.012 192 D CA 0.871 54.897 54.000 0.043 0.000 0.905 192 D CB -0.437 40.386 40.800 0.039 0.000 0.895 192 D HN 0.273 nan 8.370 nan 0.000 0.532 193 S N -0.659 115.065 115.700 0.040 0.000 2.527 193 S HA 0.009 4.481 4.470 0.003 0.000 0.222 193 S C 0.798 175.427 174.600 0.048 0.000 0.985 193 S CA -0.595 57.629 58.200 0.039 0.000 0.921 193 S CB -0.434 62.785 63.200 0.032 0.000 0.772 193 S HN 0.204 nan 8.310 nan 0.000 0.529 194 L N 3.295 124.553 121.223 0.058 0.000 2.334 194 L HA 0.392 4.734 4.340 0.003 0.000 0.286 194 L C 0.144 177.065 176.870 0.085 0.000 1.108 194 L CA -0.252 54.632 54.840 0.074 0.000 0.875 194 L CB 0.169 42.280 42.059 0.086 0.000 1.246 194 L HN 0.284 nan 8.230 nan 0.000 0.439 195 E N 6.338 126.584 120.200 0.077 0.000 2.480 195 E HA 0.093 4.445 4.350 0.003 0.000 0.258 195 E C -2.159 174.502 176.600 0.102 0.000 0.984 195 E CA -1.357 55.088 56.400 0.076 0.000 0.930 195 E CB 0.590 30.319 29.700 0.049 0.000 0.936 195 E HN 0.418 nan 8.360 nan 0.000 0.466 196 P HA -0.017 nan 4.420 nan 0.000 0.272 196 P C -0.078 177.304 177.300 0.137 0.000 1.240 196 P CA -0.226 62.963 63.100 0.148 0.000 0.791 196 P CB 0.383 32.161 31.700 0.129 0.000 0.978 197 F N 1.365 121.335 119.950 0.033 0.000 2.095 197 F HA -0.212 4.316 4.527 0.002 0.000 0.298 197 F C 1.976 177.743 175.800 -0.055 0.000 1.104 197 F CA 1.514 59.476 58.000 -0.064 0.000 1.232 197 F CB -0.697 38.154 39.000 -0.248 0.000 0.987 197 F HN 0.194 nan 8.300 nan 0.000 0.475 198 F N 1.308 121.178 119.950 -0.133 0.000 2.234 198 F HA -0.137 4.393 4.527 0.005 0.000 0.299 198 F C 1.942 177.619 175.800 -0.206 0.000 1.087 198 F CA 2.036 59.907 58.000 -0.216 0.000 1.340 198 F CB -0.649 38.312 39.000 -0.065 0.000 1.031 198 F HN 0.011 nan 8.300 nan 0.000 0.500 199 D N -0.936 119.466 120.400 0.005 0.000 2.117 199 D HA -0.173 4.469 4.640 0.003 0.000 0.197 199 D C 2.366 178.571 176.300 -0.160 0.000 0.987 199 D CA 1.705 55.693 54.000 -0.020 0.000 0.829 199 D CB -0.181 40.651 40.800 0.053 0.000 0.961 199 D HN 0.149 nan 8.370 nan 0.000 0.460 200 S N 0.166 115.725 115.700 -0.234 0.000 2.368 200 S HA -0.122 4.350 4.470 0.003 0.000 0.225 200 S C 1.792 176.149 174.600 -0.405 0.000 1.030 200 S CA 0.363 58.399 58.200 -0.272 0.000 0.999 200 S CB -0.265 62.783 63.200 -0.253 0.000 0.844 200 S HN 0.188 nan 8.310 nan 0.000 0.459 201 L N 1.941 122.756 121.223 -0.681 0.000 2.012 201 L HA -0.058 4.284 4.340 0.003 0.000 0.210 201 L C 2.193 178.774 176.870 -0.481 0.000 1.073 201 L CA 1.658 56.078 54.840 -0.700 0.000 0.748 201 L CB -0.685 40.769 42.059 -1.008 0.000 0.891 201 L HN 0.125 nan 8.230 nan 0.000 0.431 202 V N -0.263 119.362 119.914 -0.481 0.000 2.343 202 V HA -0.286 3.836 4.120 0.003 0.000 0.247 202 V C 2.612 178.612 176.094 -0.156 0.000 1.051 202 V CA 2.045 64.177 62.300 -0.280 0.000 1.036 202 V CB -0.682 31.037 31.823 -0.174 0.000 0.654 202 V HN 0.457 nan 8.190 nan 0.000 0.451 203 K N -0.305 120.007 120.400 -0.146 0.000 2.057 203 K HA -0.195 4.127 4.320 0.003 0.000 0.207 203 K C 2.139 178.682 176.600 -0.096 0.000 1.049 203 K CA 1.617 57.851 56.287 -0.089 0.000 0.931 203 K CB -0.149 32.306 32.500 -0.075 0.000 0.714 203 K HN 0.534 nan 8.250 nan 0.000 0.440 204 Q N -0.064 119.649 119.800 -0.146 0.000 2.408 204 Q HA -0.004 4.338 4.340 0.003 0.000 0.205 204 Q C 0.665 176.557 176.000 -0.181 0.000 0.919 204 Q CA 0.610 56.329 55.803 -0.140 0.000 0.932 204 Q CB 0.807 29.458 28.738 -0.145 0.000 1.058 204 Q HN 0.336 nan 8.270 nan 0.000 0.517 205 T N -4.067 110.364 114.554 -0.204 0.000 2.773 205 T HA 0.264 4.616 4.350 0.003 0.000 0.278 205 T C 0.129 174.720 174.700 -0.182 0.000 1.011 205 T CA -0.743 61.195 62.100 -0.270 0.000 1.014 205 T CB 0.805 69.538 68.868 -0.225 0.000 1.293 205 T HN 0.112 nan 8.240 nan 0.000 0.554 206 H N -1.117 117.920 119.070 -0.056 0.000 2.529 206 H HA 0.432 4.990 4.556 0.003 0.000 0.277 206 H C 0.199 175.508 175.328 -0.032 0.000 1.004 206 H CA -0.586 55.440 56.048 -0.036 0.000 1.167 206 H CB 0.248 29.998 29.762 -0.019 0.000 1.445 206 H HN 0.184 nan 8.280 nan 0.000 0.554 207 V N 3.535 123.462 119.914 0.022 0.000 2.540 207 V HA -0.006 4.116 4.120 0.003 0.000 0.297 207 V C -1.752 174.362 176.094 0.033 0.000 1.024 207 V CA -1.369 60.934 62.300 0.006 0.000 1.105 207 V CB 0.477 32.248 31.823 -0.088 0.000 0.938 207 V HN 0.188 nan 8.190 nan 0.000 0.482 208 P HA 0.036 nan 4.420 nan 0.000 0.267 208 P C -0.109 177.301 177.300 0.184 0.000 1.200 208 P CA -0.188 62.980 63.100 0.113 0.000 0.772 208 P CB 0.287 32.055 31.700 0.113 0.000 0.855 209 N N 2.747 121.566 118.700 0.198 0.000 3.178 209 N HA 0.226 4.968 4.740 0.003 0.000 0.300 209 N C -0.980 174.736 175.510 0.344 0.000 1.242 209 N CA 0.188 53.435 53.050 0.328 0.000 1.192 209 N CB -1.159 37.472 38.487 0.241 0.000 1.463 209 N HN 0.351 nan 8.380 nan 0.000 0.539 210 L N 1.626 123.099 121.223 0.418 0.000 2.672 210 L HA 0.566 4.908 4.340 0.003 0.000 0.256 210 L C -1.840 175.205 176.870 0.292 0.000 0.946 210 L CA -0.902 54.056 54.840 0.198 0.000 0.889 210 L CB 0.997 43.118 42.059 0.103 0.000 1.441 210 L HN 0.143 nan 8.230 nan 0.000 0.418 211 F N 1.266 121.194 119.950 -0.037 0.000 2.643 211 F HA 0.919 5.449 4.527 0.004 0.000 0.314 211 F C -1.026 174.748 175.800 -0.044 0.000 1.096 211 F CA -0.490 57.489 58.000 -0.035 0.000 0.953 211 F CB 1.738 40.639 39.000 -0.164 0.000 1.345 211 F HN 0.465 nan 8.300 nan 0.000 0.468 212 S N 1.648 117.414 115.700 0.110 0.000 2.548 212 S HA 0.846 5.318 4.470 0.003 0.000 0.286 212 S C -1.552 173.082 174.600 0.056 0.000 1.098 212 S CA -0.827 57.307 58.200 -0.110 0.000 0.930 212 S CB 1.875 64.856 63.200 -0.365 0.000 1.070 212 S HN 0.862 nan 8.310 nan 0.000 0.480 213 L N 1.918 123.121 121.223 -0.034 0.000 2.356 213 L HA 0.551 4.893 4.340 0.003 0.000 0.277 213 L C -0.384 176.515 176.870 0.049 0.000 0.996 213 L CA -0.376 54.495 54.840 0.051 0.000 0.822 213 L CB 2.016 44.123 42.059 0.079 0.000 1.256 213 L HN 0.771 nan 8.230 nan 0.000 0.413 214 Q N 5.105 124.986 119.800 0.135 0.000 2.456 214 Q HA 0.460 4.802 4.340 0.003 0.000 0.252 214 Q C -1.578 174.400 176.000 -0.035 0.000 1.042 214 Q CA -0.558 55.338 55.803 0.154 0.000 0.766 214 Q CB 1.153 30.034 28.738 0.239 0.000 1.196 214 Q HN 0.619 nan 8.270 nan 0.000 0.504 215 L N 3.517 124.651 121.223 -0.149 0.000 2.264 215 L HA 0.493 4.835 4.340 0.003 0.000 0.289 215 L C -0.242 176.532 176.870 -0.159 0.000 1.044 215 L CA -0.667 53.917 54.840 -0.427 0.000 0.807 215 L CB 0.981 42.600 42.059 -0.733 0.000 1.192 215 L HN 0.658 nan 8.230 nan 0.000 0.425 233 G N -1.777 107.056 108.800 0.055 0.000 2.352 233 G HA2 0.570 4.532 3.960 0.003 0.000 0.283 233 G HA3 0.570 4.532 3.960 0.003 0.000 0.283 233 G C -1.168 173.738 174.900 0.011 0.000 1.308 233 G CA 0.508 45.620 45.100 0.020 0.000 0.892 233 G HN 1.625 nan 8.290 nan 0.000 0.504 234 S N -0.273 115.441 115.700 0.023 0.000 2.571 234 S HA 0.663 5.135 4.470 0.003 0.000 0.284 234 S C -0.466 174.179 174.600 0.075 0.000 1.128 234 S CA -0.471 57.759 58.200 0.051 0.000 0.970 234 S CB 1.685 64.929 63.200 0.073 0.000 1.039 234 S HN 0.821 nan 8.310 nan 0.000 0.485 235 M N 4.756 124.396 119.600 0.067 0.000 2.101 235 M HA 0.489 4.971 4.480 0.003 0.000 0.340 235 M C -1.662 174.717 176.300 0.132 0.000 1.057 235 M CA -0.661 54.694 55.300 0.090 0.000 0.984 235 M CB 0.210 32.827 32.600 0.028 0.000 1.560 235 M HN 0.447 nan 8.290 nan 0.000 0.435 236 I N 7.115 127.797 120.570 0.187 0.000 2.307 236 I HA 0.320 4.492 4.170 0.003 0.000 0.289 236 I C -0.120 176.136 176.117 0.231 0.000 1.021 236 I CA -0.455 60.962 61.300 0.195 0.000 1.224 236 I CB 0.431 38.566 38.000 0.225 0.000 1.376 236 I HN 0.727 nan 8.210 nan 0.000 0.470 237 I N 5.253 125.954 120.570 0.219 0.000 2.342 237 I HA 0.347 4.519 4.170 0.003 0.000 0.291 237 I C 1.242 177.509 176.117 0.250 0.000 1.010 237 I CA 0.067 61.542 61.300 0.292 0.000 1.308 237 I CB 1.303 39.452 38.000 0.248 0.000 1.400 237 I HN 0.872 nan 8.210 nan 0.000 0.488 238 G N 4.216 113.203 108.800 0.312 0.000 2.179 238 G HA2 -0.151 3.812 3.960 0.003 0.000 0.260 238 G HA3 -0.151 3.812 3.960 0.003 0.000 0.260 238 G C 0.247 175.250 174.900 0.172 0.000 0.977 238 G CA -0.081 45.154 45.100 0.225 0.000 0.641 238 G HN 1.114 nan 8.290 nan 0.000 0.533 239 G N -1.265 107.639 108.800 0.173 0.000 2.600 239 G HA2 0.655 4.617 3.960 0.003 0.000 0.293 239 G HA3 0.655 4.617 3.960 0.003 0.000 0.293 239 G C -1.357 173.632 174.900 0.147 0.000 1.408 239 G CA -0.685 44.500 45.100 0.143 0.000 0.782 239 G HN 0.700 nan 8.290 nan 0.000 0.482 240 I N 1.091 121.745 120.570 0.141 0.000 2.418 240 I HA 0.286 4.458 4.170 0.003 0.000 0.287 240 I C -1.202 175.000 176.117 0.141 0.000 1.008 240 I CA -0.657 60.747 61.300 0.173 0.000 1.104 240 I CB 2.146 40.194 38.000 0.080 0.000 1.264 240 I HN 0.301 nan 8.210 nan 0.000 0.438 241 D N 5.676 126.179 120.400 0.172 0.000 2.329 241 D HA 0.171 4.813 4.640 0.003 0.000 0.232 241 D C 0.969 177.231 176.300 -0.063 0.000 1.088 241 D CA -0.186 53.851 54.000 0.061 0.000 0.835 241 D CB 0.908 41.731 40.800 0.039 0.000 1.078 241 D HN 0.534 nan 8.370 nan 0.000 0.495 242 H N 1.584 120.629 119.070 -0.042 0.000 2.491 242 H HA -0.089 4.469 4.556 0.003 0.000 0.290 242 H C 1.797 176.872 175.328 -0.421 0.000 1.050 242 H CA 1.010 56.893 56.048 -0.275 0.000 1.309 242 H CB 0.462 30.094 29.762 -0.216 0.000 1.392 242 H HN 0.386 nan 8.280 nan 0.000 0.554 243 S N 0.495 116.111 115.700 -0.139 0.000 2.555 243 S HA 0.009 4.481 4.470 0.003 0.000 0.230 243 S C 1.798 176.279 174.600 -0.199 0.000 0.978 243 S CA 0.219 58.328 58.200 -0.153 0.000 0.934 243 S CB -0.363 62.788 63.200 -0.082 0.000 0.766 243 S HN 0.292 nan 8.310 nan 0.000 0.533 244 L N 0.012 121.056 121.223 -0.299 0.000 2.585 244 L HA 0.365 4.707 4.340 0.003 0.000 0.226 244 L C 0.306 177.015 176.870 -0.268 0.000 1.113 244 L CA -0.288 54.348 54.840 -0.340 0.000 0.876 244 L CB -0.060 41.644 42.059 -0.592 0.000 1.072 244 L HN 0.568 nan 8.230 nan 0.000 0.468 245 Y N -2.047 118.044 120.300 -0.347 0.000 2.609 245 Y HA 0.703 5.255 4.550 0.003 0.000 0.342 245 Y C -0.315 175.535 175.900 -0.084 0.000 1.058 245 Y CA -1.448 56.549 58.100 -0.172 0.000 1.055 245 Y CB 0.965 39.362 38.460 -0.105 0.000 1.292 245 Y HN -0.095 nan 8.280 nan 0.000 0.476 246 T N -0.877 113.721 114.554 0.074 0.000 2.924 246 T HA 0.795 5.147 4.350 0.003 0.000 0.291 246 T C 0.396 175.188 174.700 0.152 0.000 1.045 246 T CA -0.234 61.868 62.100 0.002 0.000 1.015 246 T CB 1.086 69.938 68.868 -0.027 0.000 1.103 246 T HN 2.240 nan 8.240 nan 0.000 0.496 247 G N 1.443 110.301 108.800 0.096 0.000 2.598 247 G HA2 -0.086 3.876 3.960 0.003 0.000 0.244 247 G HA3 -0.086 3.876 3.960 0.003 0.000 0.244 247 G C -0.173 174.848 174.900 0.202 0.000 1.302 247 G CA -0.250 44.929 45.100 0.131 0.000 0.903 247 G HN 1.205 nan 8.290 nan 0.000 0.575 248 S N -0.469 115.319 115.700 0.147 0.000 2.578 248 S HA 0.632 5.104 4.470 0.003 0.000 0.283 248 S C 0.475 175.029 174.600 -0.076 0.000 1.195 248 S CA -0.526 57.682 58.200 0.014 0.000 1.050 248 S CB 1.313 64.418 63.200 -0.157 0.000 1.012 248 S HN 0.621 nan 8.310 nan 0.000 0.511 249 L N 2.444 123.504 121.223 -0.272 0.000 2.290 249 L HA 0.339 4.681 4.340 0.003 0.000 0.284 249 L C -1.058 175.403 176.870 -0.682 0.000 1.078 249 L CA -0.221 54.318 54.840 -0.501 0.000 0.815 249 L CB 0.468 42.155 42.059 -0.620 0.000 1.162 249 L HN 0.650 nan 8.230 nan 0.000 0.435 250 W N 2.991 123.864 121.300 -0.713 0.000 2.529 250 W HA 0.434 5.096 4.660 0.003 0.000 0.321 250 W C -0.655 175.262 176.519 -1.004 0.000 1.047 250 W CA -0.239 56.549 57.345 -0.928 0.000 1.216 250 W CB 1.056 29.611 29.460 -1.508 0.000 1.357 250 W HN 0.229 nan 8.180 nan 0.000 0.489 251 Y N 1.651 121.818 120.300 -0.220 0.000 2.360 251 Y HA 0.494 5.045 4.550 0.003 0.000 0.337 251 Y C 0.572 176.659 175.900 0.312 0.000 1.039 251 Y CA -0.700 57.407 58.100 0.012 0.000 1.109 251 Y CB 2.108 40.548 38.460 -0.032 0.000 1.201 251 Y HN 0.151 nan 8.280 nan 0.000 0.458 252 T N 5.069 119.951 114.554 0.547 0.000 2.856 252 T HA 0.494 4.846 4.350 0.003 0.000 0.283 252 T C -2.861 172.017 174.700 0.296 0.000 1.008 252 T CA -2.658 59.721 62.100 0.465 0.000 0.997 252 T CB 1.024 70.136 68.868 0.406 0.000 0.992 252 T HN 0.237 nan 8.240 nan 0.000 0.454 253 P HA 0.273 nan 4.420 nan 0.000 0.271 253 P C -0.442 176.962 177.300 0.174 0.000 1.216 253 P CA -0.214 62.987 63.100 0.169 0.000 0.776 253 P CB 0.265 32.045 31.700 0.133 0.000 0.881 254 I N 3.417 124.090 120.570 0.170 0.000 2.436 254 I HA 0.089 4.261 4.170 0.003 0.000 0.289 254 I C 1.857 178.063 176.117 0.148 0.000 1.083 254 I CA 0.023 61.441 61.300 0.197 0.000 1.372 254 I CB 0.680 38.819 38.000 0.232 0.000 1.408 254 I HN 0.365 nan 8.210 nan 0.000 0.516 255 R N 5.973 126.574 120.500 0.168 0.000 2.090 255 R HA 0.106 4.448 4.340 0.003 0.000 0.228 255 R C 0.562 176.915 176.300 0.088 0.000 1.110 255 R CA 1.435 57.614 56.100 0.131 0.000 0.973 255 R CB 0.198 30.596 30.300 0.164 0.000 0.869 255 R HN 0.586 nan 8.270 nan 0.000 0.440 256 R N 0.127 120.702 120.500 0.125 0.000 2.594 256 R HA 0.126 4.468 4.340 0.003 0.000 0.265 256 R C -1.447 174.896 176.300 0.073 0.000 1.070 256 R CA -0.464 55.647 56.100 0.018 0.000 0.909 256 R CB 1.509 31.736 30.300 -0.122 0.000 1.243 256 R HN 0.168 nan 8.270 nan 0.000 0.455 257 E N 4.445 124.532 120.200 -0.188 0.000 1.861 257 E HA 0.106 4.458 4.350 0.003 0.000 0.263 257 E C -0.005 176.462 176.600 -0.221 0.000 1.137 257 E CA -0.015 56.018 56.400 -0.612 0.000 0.944 257 E CB 0.273 29.296 29.700 -1.129 0.000 1.092 257 E HN 0.462 nan 8.360 nan 0.000 0.420 258 W N 1.870 123.049 121.300 -0.202 0.000 4.559 258 W HA 0.196 4.858 4.660 0.003 0.000 0.172 258 W C -0.247 176.187 176.519 -0.142 0.000 3.305 258 W CA -0.278 56.984 57.345 -0.138 0.000 1.529 258 W CB -0.723 28.629 29.460 -0.179 0.000 1.951 258 W HN 0.056 nan 8.180 nan 0.000 0.514 259 Y N 0.807 120.903 120.300 -0.339 0.000 2.258 259 Y HA 0.217 4.769 4.550 0.003 0.000 0.345 259 Y C 0.050 175.917 175.900 -0.054 0.000 1.303 259 Y CA -0.232 57.692 58.100 -0.293 0.000 1.537 259 Y CB -0.213 37.930 38.460 -0.528 0.000 1.383 259 Y HN -0.143 nan 8.280 nan 0.000 0.606 260 Y N 0.790 121.310 120.300 0.367 0.000 2.568 260 Y HA 0.104 4.656 4.550 0.003 0.000 0.338 260 Y C 0.472 176.542 175.900 0.285 0.000 1.245 260 Y CA -0.292 58.036 58.100 0.380 0.000 1.667 260 Y CB -0.343 38.361 38.460 0.408 0.000 1.568 260 Y HN 0.430 nan 8.280 nan 0.000 0.471 261 E N 2.917 123.347 120.200 0.384 0.000 2.289 261 E HA 0.459 4.811 4.350 0.003 0.000 0.278 261 E C -0.728 176.041 176.600 0.281 0.000 1.032 261 E CA -0.539 56.060 56.400 0.331 0.000 0.854 261 E CB 0.863 30.855 29.700 0.487 0.000 1.046 261 E HN 0.429 nan 8.360 nan 0.000 0.409 262 V N 1.551 121.596 119.914 0.219 0.000 3.156 262 V HA 0.605 4.727 4.120 0.003 0.000 0.311 262 V C -0.760 175.415 176.094 0.136 0.000 1.208 262 V CA -1.046 61.359 62.300 0.175 0.000 1.063 262 V CB 1.864 33.784 31.823 0.161 0.000 1.098 262 V HN 0.520 nan 8.190 nan 0.000 0.452 263 I N 1.920 122.550 120.570 0.100 0.000 2.418 263 I HA 0.505 4.677 4.170 0.003 0.000 0.287 263 I C -0.430 175.706 176.117 0.031 0.000 1.008 263 I CA -0.518 60.834 61.300 0.087 0.000 1.104 263 I CB 1.469 39.526 38.000 0.096 0.000 1.264 263 I HN 0.594 nan 8.210 nan 0.000 0.438 264 I N 6.490 127.087 120.570 0.045 0.000 2.342 264 I HA 0.144 4.316 4.170 0.003 0.000 0.291 264 I C 1.259 177.427 176.117 0.084 0.000 1.010 264 I CA -0.235 61.063 61.300 -0.004 0.000 1.308 264 I CB 1.606 39.587 38.000 -0.031 0.000 1.400 264 I HN 0.494 nan 8.210 nan 0.000 0.488 265 V N 2.815 122.747 119.914 0.030 0.000 3.661 265 V HA 0.393 4.515 4.120 0.003 0.000 0.271 265 V C 0.591 176.729 176.094 0.072 0.000 1.315 265 V CA 0.135 62.481 62.300 0.077 0.000 1.072 265 V CB -0.140 31.697 31.823 0.023 0.000 0.830 265 V HN 0.862 nan 8.190 nan 0.000 0.443 266 R N -0.397 120.063 120.500 -0.067 0.000 2.604 266 R HA 0.653 4.995 4.340 0.003 0.000 0.261 266 R C -2.428 173.664 176.300 -0.346 0.000 1.080 266 R CA -0.371 55.601 56.100 -0.215 0.000 0.917 266 R CB 2.593 32.570 30.300 -0.538 0.000 1.252 266 R HN 0.074 nan 8.270 nan 0.000 0.456 267 V N 2.883 122.525 119.914 -0.454 0.000 2.588 267 V HA 0.484 4.606 4.120 0.003 0.000 0.304 267 V C -0.708 175.300 176.094 -0.143 0.000 1.042 267 V CA -0.738 61.354 62.300 -0.346 0.000 0.877 267 V CB 1.946 33.419 31.823 -0.583 0.000 0.996 267 V HN 0.773 nan 8.190 nan 0.000 0.425 268 E N 4.322 124.496 120.200 -0.043 0.000 2.266 268 E HA 0.630 4.982 4.350 0.003 0.000 0.268 268 E C -1.470 175.130 176.600 -0.000 0.000 0.879 268 E CA -0.828 55.566 56.400 -0.010 0.000 0.762 268 E CB 2.684 32.410 29.700 0.043 0.000 1.199 268 E HN 0.390 nan 8.360 nan 0.000 0.422 269 I N 2.800 123.374 120.570 0.008 0.000 2.418 269 I HA 0.195 4.367 4.170 0.003 0.000 0.287 269 I C 0.233 176.378 176.117 0.045 0.000 1.008 269 I CA -0.551 60.767 61.300 0.031 0.000 1.104 269 I CB 0.886 38.898 38.000 0.020 0.000 1.264 269 I HN 0.712 nan 8.210 nan 0.000 0.438 270 N N 4.524 123.267 118.700 0.072 0.000 2.782 270 N HA -0.204 4.538 4.740 0.003 0.000 0.251 270 N C 0.987 176.524 175.510 0.045 0.000 1.101 270 N CA 1.496 54.588 53.050 0.069 0.000 0.764 270 N CB -0.596 37.928 38.487 0.062 0.000 1.122 270 N HN 1.164 nan 8.380 nan 0.000 0.561 271 G N -2.265 106.558 108.800 0.039 0.000 2.176 271 G HA2 -0.308 3.654 3.960 0.003 0.000 0.253 271 G HA3 -0.308 3.654 3.960 0.003 0.000 0.253 271 G C -0.434 174.471 174.900 0.009 0.000 0.979 271 G CA 0.486 45.602 45.100 0.027 0.000 0.641 271 G HN 0.452 nan 8.290 nan 0.000 0.530 272 Q N 1.080 120.884 119.800 0.006 0.000 2.314 272 Q HA 0.384 4.726 4.340 0.003 0.000 0.259 272 Q C -0.485 175.504 176.000 -0.018 0.000 0.951 272 Q CA -0.641 55.158 55.803 -0.007 0.000 0.909 272 Q CB 1.717 30.454 28.738 -0.002 0.000 1.236 272 Q HN 0.376 nan 8.270 nan 0.000 0.444 273 D N 2.329 122.708 120.400 -0.034 0.000 2.488 273 D HA -0.038 4.604 4.640 0.003 0.000 0.238 273 D C 0.849 177.145 176.300 -0.007 0.000 1.138 273 D CA 0.216 54.191 54.000 -0.042 0.000 0.873 273 D CB 0.887 41.651 40.800 -0.060 0.000 1.183 273 D HN 0.509 nan 8.370 nan 0.000 0.458 274 L N 3.130 124.367 121.223 0.023 0.000 2.376 274 L HA -0.035 4.307 4.340 0.003 0.000 0.219 274 L C 1.427 178.339 176.870 0.071 0.000 1.133 274 L CA 0.323 55.200 54.840 0.061 0.000 0.816 274 L CB -0.373 41.760 42.059 0.123 0.000 0.933 274 L HN 0.693 nan 8.230 nan 0.000 0.449 275 K N 0.917 121.358 120.400 0.070 0.000 3.239 275 K HA -0.184 4.138 4.320 0.003 0.000 0.270 275 K C -0.433 176.170 176.600 0.005 0.000 1.049 275 K CA 0.344 56.646 56.287 0.025 0.000 0.769 275 K CB -0.771 31.729 32.500 -0.000 0.000 1.305 275 K HN 0.248 nan 8.250 nan 0.000 0.469 276 M N 0.546 120.144 119.600 -0.003 0.000 2.644 276 M HA 0.221 4.703 4.480 0.003 0.000 0.316 276 M C 0.130 176.297 176.300 -0.222 0.000 1.200 276 M CA -0.951 54.263 55.300 -0.143 0.000 0.944 276 M CB 1.120 33.557 32.600 -0.271 0.000 1.691 276 M HN 0.108 nan 8.290 nan 0.000 0.471 277 D N 1.261 121.539 120.400 -0.203 0.000 2.531 277 D HA -0.029 4.613 4.640 0.003 0.000 0.239 277 D C 1.037 177.137 176.300 -0.335 0.000 1.144 277 D CA -0.005 53.882 54.000 -0.188 0.000 0.869 277 D CB 1.024 41.746 40.800 -0.129 0.000 1.160 277 D HN 0.862 nan 8.370 nan 0.000 0.484 278 c N 3.664 122.127 118.600 -0.230 0.000 2.437 278 c HA 0.047 4.619 4.570 0.003 0.000 0.283 278 c C 2.049 176.059 174.090 -0.133 0.000 1.424 278 c CA -0.176 56.016 56.329 -0.229 0.000 1.782 278 c CB -0.626 41.919 42.510 0.058 0.000 1.833 278 c HN 0.600 nan 8.230 nan 0.000 0.532 279 K N 1.031 121.391 120.400 -0.066 0.000 2.209 279 K HA -0.090 4.232 4.320 0.003 0.000 0.204 279 K C 2.073 178.734 176.600 0.103 0.000 1.048 279 K CA 1.301 57.631 56.287 0.073 0.000 0.940 279 K CB -0.147 32.404 32.500 0.085 0.000 0.729 279 K HN 0.569 nan 8.250 nan 0.000 0.451 280 E N 0.185 120.327 120.200 -0.097 0.000 2.153 280 E HA -0.177 4.175 4.350 0.003 0.000 0.194 280 E C 1.708 178.328 176.600 0.033 0.000 0.988 280 E CA 1.262 57.619 56.400 -0.071 0.000 0.811 280 E CB -0.183 29.384 29.700 -0.222 0.000 0.746 280 E HN 0.560 nan 8.360 nan 0.000 0.466 281 Y N 0.634 120.990 120.300 0.093 0.000 2.439 281 Y HA -0.010 4.542 4.550 0.003 0.000 0.292 281 Y C 1.380 177.320 175.900 0.067 0.000 1.130 281 Y CA 0.256 58.394 58.100 0.063 0.000 1.254 281 Y CB 0.234 38.713 38.460 0.033 0.000 1.000 281 Y HN 0.004 nan 8.280 nan 0.000 0.554 282 N N -0.867 117.971 118.700 0.229 0.000 2.351 282 N HA -0.008 4.734 4.740 0.003 0.000 0.254 282 N C -1.144 174.446 175.510 0.134 0.000 1.241 282 N CA -0.081 53.075 53.050 0.177 0.000 0.883 282 N CB 0.279 38.886 38.487 0.201 0.000 1.202 282 N HN 0.203 nan 8.380 nan 0.000 0.512 283 Y N 1.492 121.740 120.300 -0.087 0.000 2.367 283 Y HA 0.230 4.782 4.550 0.004 0.000 0.342 283 Y C 0.818 176.553 175.900 -0.275 0.000 0.979 283 Y CA -0.566 57.277 58.100 -0.429 0.000 1.161 283 Y CB 0.933 39.120 38.460 -0.455 0.000 1.155 283 Y HN -0.167 nan 8.280 nan 0.000 0.503 284 D N 3.754 123.668 120.400 -0.809 0.000 2.348 284 D HA 0.045 4.687 4.640 0.003 0.000 0.211 284 D C -0.373 175.875 176.300 -0.088 0.000 0.998 284 D CA 0.908 54.581 54.000 -0.544 0.000 0.873 284 D CB 0.307 40.876 40.800 -0.386 0.000 0.925 284 D HN 0.718 nan 8.370 nan 0.000 0.524 285 K N -2.684 117.679 120.400 -0.063 0.000 2.658 285 K HA 0.557 4.879 4.320 0.003 0.000 0.293 285 K C -1.435 175.174 176.600 0.015 0.000 1.026 285 K CA -0.904 55.430 56.287 0.079 0.000 0.871 285 K CB 1.165 33.747 32.500 0.136 0.000 1.524 285 K HN -0.296 nan 8.250 nan 0.000 0.400 286 S N 0.908 116.648 115.700 0.067 0.000 2.532 286 S HA 0.683 5.155 4.470 0.003 0.000 0.299 286 S C -0.622 174.010 174.600 0.053 0.000 1.105 286 S CA -0.862 57.361 58.200 0.037 0.000 1.018 286 S CB 0.702 63.941 63.200 0.065 0.000 1.021 286 S HN 0.590 nan 8.310 nan 0.000 0.483 287 I N -0.821 119.758 120.570 0.016 0.000 2.969 287 I HA 0.786 4.958 4.170 0.003 0.000 0.307 287 I C -1.322 174.866 176.117 0.119 0.000 1.149 287 I CA -1.277 60.065 61.300 0.070 0.000 1.008 287 I CB 1.866 39.836 38.000 -0.051 0.000 1.232 287 I HN 0.265 nan 8.210 nan 0.000 0.435 288 V N 2.765 122.813 119.914 0.223 0.000 2.350 288 V HA 0.399 4.521 4.120 0.003 0.000 0.276 288 V C -0.860 175.398 176.094 0.272 0.000 1.028 288 V CA 0.078 62.521 62.300 0.239 0.000 0.860 288 V CB 0.912 32.873 31.823 0.230 0.000 0.990 288 V HN 0.746 nan 8.190 nan 0.000 0.453 289 D N 2.975 123.487 120.400 0.185 0.000 2.358 289 D HA 0.205 4.847 4.640 0.003 0.000 0.253 289 D C 1.058 177.423 176.300 0.107 0.000 1.288 289 D CA -0.090 53.995 54.000 0.141 0.000 0.950 289 D CB 1.827 42.674 40.800 0.078 0.000 1.197 289 D HN 0.485 nan 8.370 nan 0.000 0.550 290 S N 1.207 116.960 115.700 0.087 0.000 2.507 290 S HA 0.007 4.479 4.470 0.003 0.000 0.235 290 S C 1.767 176.396 174.600 0.048 0.000 0.988 290 S CA 0.694 58.927 58.200 0.056 0.000 0.944 290 S CB 0.133 63.330 63.200 -0.006 0.000 0.762 290 S HN 0.384 nan 8.310 nan 0.000 0.526 291 G N 0.305 109.120 108.800 0.025 0.000 2.939 291 G HA2 0.255 4.217 3.960 0.003 0.000 0.210 291 G HA3 0.255 4.217 3.960 0.003 0.000 0.210 291 G C 0.236 175.137 174.900 0.001 0.000 1.160 291 G CA 0.016 45.106 45.100 -0.017 0.000 0.770 291 G HN 0.478 nan 8.290 nan 0.000 0.543 292 T N 0.251 114.824 114.554 0.033 0.000 2.867 292 T HA 0.385 4.737 4.350 0.003 0.000 0.282 292 T C 1.341 176.073 174.700 0.055 0.000 1.000 292 T CA -0.316 61.804 62.100 0.033 0.000 1.042 292 T CB 1.953 70.834 68.868 0.021 0.000 0.973 292 T HN -0.042 nan 8.240 nan 0.000 0.465 293 T N 2.967 117.551 114.554 0.051 0.000 2.732 293 T HA 0.001 4.353 4.350 0.003 0.000 0.261 293 T C 1.064 175.799 174.700 0.058 0.000 1.040 293 T CA 0.859 62.999 62.100 0.067 0.000 1.145 293 T CB -0.085 68.817 68.868 0.056 0.000 0.866 293 T HN 0.400 nan 8.240 nan 0.000 0.427 294 N N 1.153 119.869 118.700 0.028 0.000 2.434 294 N HA 0.358 5.100 4.740 0.003 0.000 0.266 294 N C -0.733 174.782 175.510 0.009 0.000 1.223 294 N CA -0.737 52.316 53.050 0.005 0.000 0.972 294 N CB 0.292 38.759 38.487 -0.034 0.000 1.207 294 N HN 0.089 nan 8.380 nan 0.000 0.525 295 L N 1.271 122.492 121.223 -0.004 0.000 2.315 295 L HA 0.249 4.591 4.340 0.003 0.000 0.283 295 L C -0.162 176.694 176.870 -0.024 0.000 1.089 295 L CA 0.177 55.015 54.840 -0.004 0.000 0.833 295 L CB -0.216 41.841 42.059 -0.004 0.000 1.170 295 L HN 0.339 nan 8.230 nan 0.000 0.442 296 R N 6.025 126.511 120.500 -0.023 0.000 2.460 296 R HA 0.689 5.031 4.340 0.003 0.000 0.303 296 R C -1.208 175.085 176.300 -0.012 0.000 0.968 296 R CA -0.770 55.305 56.100 -0.042 0.000 0.889 296 R CB 1.397 31.657 30.300 -0.067 0.000 1.123 296 R HN 0.614 nan 8.270 nan 0.000 0.455 297 L N 3.585 124.820 121.223 0.020 0.000 2.381 297 L HA 0.491 4.833 4.340 0.003 0.000 0.268 297 L C -2.337 174.577 176.870 0.074 0.000 0.997 297 L CA -2.770 52.121 54.840 0.085 0.000 0.818 297 L CB 2.358 44.534 42.059 0.196 0.000 1.310 297 L HN 0.282 nan 8.230 nan 0.000 0.416 298 P HA -0.053 nan 4.420 nan 0.000 0.265 298 P C 0.290 177.684 177.300 0.157 0.000 1.187 298 P CA 0.009 63.163 63.100 0.091 0.000 0.766 298 P CB 0.633 32.420 31.700 0.146 0.000 0.820 299 K N 4.214 124.696 120.400 0.135 0.000 2.052 299 K HA -0.294 4.028 4.320 0.003 0.000 0.215 299 K C 1.779 178.505 176.600 0.210 0.000 1.053 299 K CA 2.155 58.542 56.287 0.168 0.000 0.934 299 K CB -0.213 32.362 32.500 0.125 0.000 0.717 299 K HN 0.277 nan 8.250 nan 0.000 0.450 300 K N 0.221 120.717 120.400 0.160 0.000 2.097 300 K HA -0.110 4.212 4.320 0.003 0.000 0.206 300 K C 1.893 178.572 176.600 0.132 0.000 1.049 300 K CA 1.495 57.853 56.287 0.119 0.000 0.933 300 K CB 0.099 32.642 32.500 0.073 0.000 0.717 300 K HN 0.090 nan 8.250 nan 0.000 0.442 301 V N 1.012 121.032 119.914 0.175 0.000 2.379 301 V HA -0.188 3.934 4.120 0.003 0.000 0.245 301 V C 2.030 178.228 176.094 0.174 0.000 1.044 301 V CA 1.602 64.019 62.300 0.196 0.000 1.036 301 V CB -0.652 31.328 31.823 0.261 0.000 0.664 301 V HN 0.319 nan 8.190 nan 0.000 0.453 302 F N 1.620 121.613 119.950 0.071 0.000 2.095 302 F HA -0.217 4.312 4.527 0.003 0.000 0.298 302 F C 2.390 178.228 175.800 0.062 0.000 1.104 302 F CA 2.237 60.276 58.000 0.065 0.000 1.232 302 F CB -0.294 38.745 39.000 0.065 0.000 0.987 302 F HN 0.207 nan 8.300 nan 0.000 0.475 303 E N 0.107 120.326 120.200 0.032 0.000 2.110 303 E HA -0.191 4.161 4.350 0.003 0.000 0.193 303 E C 2.354 178.868 176.600 -0.144 0.000 0.988 303 E CA 0.993 57.335 56.400 -0.097 0.000 0.804 303 E CB -0.434 29.297 29.700 0.052 0.000 0.745 303 E HN 0.522 nan 8.360 nan 0.000 0.458 304 A N 1.399 124.182 122.820 -0.061 0.000 1.930 304 A HA -0.060 4.262 4.320 0.003 0.000 0.217 304 A C 2.363 179.890 177.584 -0.095 0.000 1.175 304 A CA 1.523 53.527 52.037 -0.054 0.000 0.627 304 A CB -0.499 18.509 19.000 0.012 0.000 0.815 304 A HN 0.286 nan 8.150 nan 0.000 0.443 305 A N -0.520 122.234 122.820 -0.110 0.000 1.873 305 A HA 0.016 4.338 4.320 0.003 0.000 0.215 305 A C 2.210 179.681 177.584 -0.188 0.000 1.186 305 A CA 1.716 53.684 52.037 -0.116 0.000 0.616 305 A CB -0.939 18.011 19.000 -0.083 0.000 0.823 305 A HN 0.372 nan 8.150 nan 0.000 0.442 306 V N 0.253 119.954 119.914 -0.355 0.000 2.343 306 V HA -0.283 3.839 4.120 0.003 0.000 0.247 306 V C 2.438 178.250 176.094 -0.470 0.000 1.051 306 V CA 2.379 64.398 62.300 -0.468 0.000 1.036 306 V CB -0.686 30.746 31.823 -0.652 0.000 0.654 306 V HN 0.545 nan 8.190 nan 0.000 0.451 307 K N -0.264 119.938 120.400 -0.330 0.000 2.097 307 K HA -0.148 4.174 4.320 0.003 0.000 0.206 307 K C 2.494 178.976 176.600 -0.196 0.000 1.049 307 K CA 1.595 57.726 56.287 -0.260 0.000 0.933 307 K CB -0.309 32.089 32.500 -0.169 0.000 0.717 307 K HN 0.386 nan 8.250 nan 0.000 0.442 308 S N 0.813 116.427 115.700 -0.144 0.000 2.387 308 S HA -0.014 4.458 4.470 0.003 0.000 0.226 308 S C 1.880 176.450 174.600 -0.050 0.000 1.026 308 S CA 0.657 58.810 58.200 -0.078 0.000 0.972 308 S CB -0.078 63.096 63.200 -0.045 0.000 0.814 308 S HN 0.167 nan 8.310 nan 0.000 0.477 309 I N 1.081 121.616 120.570 -0.059 0.000 2.252 309 I HA -0.135 4.037 4.170 0.003 0.000 0.245 309 I C 2.534 178.674 176.117 0.039 0.000 1.102 309 I CA 1.025 62.371 61.300 0.077 0.000 1.385 309 I CB -0.275 37.845 38.000 0.200 0.000 1.064 309 I HN 0.218 nan 8.210 nan 0.000 0.414 310 K N 1.053 121.291 120.400 -0.270 0.000 2.044 310 K HA -0.204 4.118 4.320 0.003 0.000 0.210 310 K C 2.285 178.842 176.600 -0.071 0.000 1.049 310 K CA 1.756 57.888 56.287 -0.257 0.000 0.927 310 K CB -0.314 31.887 32.500 -0.498 0.000 0.713 310 K HN 0.328 nan 8.250 nan 0.000 0.443 311 A N 1.283 124.050 122.820 -0.088 0.000 1.902 311 A HA -0.112 4.210 4.320 0.003 0.000 0.217 311 A C 2.332 179.903 177.584 -0.021 0.000 1.181 311 A CA 1.838 53.844 52.037 -0.053 0.000 0.623 311 A CB -0.630 18.337 19.000 -0.055 0.000 0.818 311 A HN 0.361 nan 8.150 nan 0.000 0.443 312 A N 0.088 122.912 122.820 0.007 0.000 1.969 312 A HA -0.020 4.302 4.320 0.003 0.000 0.218 312 A C 2.174 179.754 177.584 -0.006 0.000 1.169 312 A CA 1.987 54.038 52.037 0.024 0.000 0.635 312 A CB -0.635 18.412 19.000 0.079 0.000 0.810 312 A HN 1.033 nan 8.150 nan 0.000 0.445 313 S N -0.222 115.477 115.700 -0.000 0.000 2.582 313 S HA 0.096 4.568 4.470 0.003 0.000 0.234 313 S C 1.282 175.839 174.600 -0.071 0.000 0.961 313 S CA 0.570 58.711 58.200 -0.099 0.000 0.953 313 S CB -0.387 62.727 63.200 -0.144 0.000 0.800 313 S HN 0.726 nan 8.310 nan 0.000 0.471 314 S N 0.608 116.277 115.700 -0.051 0.000 2.547 314 S HA -0.103 4.369 4.470 0.003 0.000 0.235 314 S C 1.605 176.147 174.600 -0.096 0.000 0.980 314 S CA 1.181 59.344 58.200 -0.062 0.000 0.941 314 S CB -0.992 62.178 63.200 -0.050 0.000 0.763 314 S HN 0.528 nan 8.310 nan 0.000 0.532 315 T N 1.350 115.841 114.554 -0.104 0.000 2.962 315 T HA 0.040 4.392 4.350 0.003 0.000 0.270 315 T C 0.312 174.928 174.700 -0.139 0.000 1.088 315 T CA 0.717 62.755 62.100 -0.103 0.000 1.127 315 T CB -0.238 68.576 68.868 -0.090 0.000 0.883 315 T HN 0.628 nan 8.240 nan 0.000 0.493 316 E N 1.103 121.174 120.200 -0.216 0.000 2.238 316 E HA 0.387 4.739 4.350 0.003 0.000 0.267 316 E C -0.923 175.303 176.600 -0.623 0.000 0.887 316 E CA -0.923 55.245 56.400 -0.387 0.000 0.769 316 E CB 1.479 30.951 29.700 -0.380 0.000 1.187 316 E HN 0.002 nan 8.360 nan 0.000 0.416 317 K N 2.544 122.588 120.400 -0.593 0.000 2.244 317 K HA 0.471 4.793 4.320 0.003 0.000 0.260 317 K C -0.850 175.415 176.600 -0.557 0.000 0.951 317 K CA -0.401 55.624 56.287 -0.437 0.000 0.826 317 K CB 0.928 33.326 32.500 -0.171 0.000 1.108 317 K HN 0.379 nan 8.250 nan 0.000 0.433 318 F N 2.780 122.818 119.950 0.147 0.000 2.538 318 F HA 0.396 4.925 4.527 0.004 0.000 0.325 318 F C -1.513 174.374 175.800 0.146 0.000 1.066 318 F CA -2.169 55.842 58.000 0.017 0.000 0.946 318 F CB 1.145 40.000 39.000 -0.242 0.000 1.199 318 F HN 0.341 nan 8.300 nan 0.000 0.473 319 P HA 0.038 nan 4.420 nan 0.000 0.269 319 P C -0.066 177.435 177.300 0.336 0.000 1.215 319 P CA -0.071 63.165 63.100 0.228 0.000 0.780 319 P CB 0.934 32.717 31.700 0.139 0.000 0.898 320 D N 1.852 122.444 120.400 0.320 0.000 2.265 320 D HA -0.118 4.524 4.640 0.003 0.000 0.208 320 D C 1.972 178.459 176.300 0.313 0.000 0.977 320 D CA 1.597 55.826 54.000 0.381 0.000 0.871 320 D CB -0.403 40.542 40.800 0.242 0.000 0.925 320 D HN 0.620 nan 8.370 nan 0.000 0.485 321 G N 0.604 109.536 108.800 0.219 0.000 2.422 321 G HA2 -0.257 3.705 3.960 0.003 0.000 0.218 321 G HA3 -0.257 3.705 3.960 0.003 0.000 0.218 321 G C 1.365 176.356 174.900 0.151 0.000 1.140 321 G CA 0.065 45.264 45.100 0.166 0.000 0.775 321 G HN 0.238 nan 8.290 nan 0.000 0.545 322 F N 0.531 120.453 119.950 -0.048 0.000 2.102 322 F HA -0.020 4.509 4.527 0.003 0.000 0.298 322 F C 2.194 177.874 175.800 -0.200 0.000 1.105 322 F CA 1.105 58.968 58.000 -0.228 0.000 1.239 322 F CB -0.390 38.298 39.000 -0.519 0.000 0.991 322 F HN 0.226 nan 8.300 nan 0.000 0.474 323 W N 0.471 121.661 121.300 -0.183 0.000 2.465 323 W HA -0.015 4.647 4.660 0.003 0.000 0.268 323 W C 1.811 178.387 176.519 0.094 0.000 1.242 323 W CA 0.453 57.602 57.345 -0.327 0.000 1.248 323 W CB -0.404 28.978 29.460 -0.130 0.000 1.118 323 W HN 0.004 nan 8.180 nan 0.000 0.587 324 L N 0.237 121.634 121.223 0.291 0.000 2.591 324 L HA 0.278 4.620 4.340 0.003 0.000 0.228 324 L C 1.824 178.796 176.870 0.171 0.000 1.133 324 L CA 0.603 55.605 54.840 0.268 0.000 0.880 324 L CB -0.826 41.352 42.059 0.199 0.000 1.033 324 L HN 0.211 nan 8.230 nan 0.000 0.450 325 G N 0.595 109.467 108.800 0.120 0.000 2.160 325 G HA2 -0.293 3.669 3.960 0.003 0.000 0.251 325 G HA3 -0.293 3.669 3.960 0.003 0.000 0.251 325 G C 0.585 175.524 174.900 0.065 0.000 1.008 325 G CA 0.511 45.658 45.100 0.077 0.000 0.724 325 G HN 0.541 nan 8.290 nan 0.000 0.514 326 E N -0.574 119.670 120.200 0.074 0.000 2.476 326 E HA 0.144 4.496 4.350 0.003 0.000 0.199 326 E C 1.063 177.704 176.600 0.068 0.000 1.021 326 E CA 0.778 57.219 56.400 0.069 0.000 0.907 326 E CB 0.236 29.981 29.700 0.075 0.000 0.974 326 E HN 0.888 nan 8.360 nan 0.000 0.489 327 Q N 0.019 119.869 119.800 0.084 0.000 2.482 327 Q HA 0.438 4.780 4.340 0.003 0.000 0.286 327 Q C -0.964 175.104 176.000 0.114 0.000 1.007 327 Q CA -0.787 55.063 55.803 0.078 0.000 0.801 327 Q CB 1.198 29.976 28.738 0.066 0.000 1.455 327 Q HN -0.075 nan 8.270 nan 0.000 0.398 328 L N 0.994 122.252 121.223 0.058 0.000 2.453 328 L HA 0.536 4.878 4.340 0.003 0.000 0.261 328 L C -0.184 176.643 176.870 -0.071 0.000 1.179 328 L CA -0.974 53.890 54.840 0.039 0.000 0.813 328 L CB 1.203 43.250 42.059 -0.020 0.000 1.110 328 L HN 0.531 nan 8.230 nan 0.000 0.466 329 V N 1.689 121.486 119.914 -0.196 0.000 2.495 329 V HA 0.479 4.601 4.120 0.003 0.000 0.298 329 V C -0.696 175.064 176.094 -0.556 0.000 1.031 329 V CA -0.321 61.614 62.300 -0.608 0.000 0.871 329 V CB 1.458 32.514 31.823 -1.277 0.000 0.988 329 V HN 0.877 nan 8.190 nan 0.000 0.432 330 c N 6.451 124.664 118.600 -0.645 0.000 2.563 330 c HA 0.722 5.294 4.570 0.003 0.000 0.314 330 c C -0.695 173.065 174.090 -0.550 0.000 1.199 330 c CA -1.055 55.032 56.329 -0.404 0.000 1.564 330 c CB 1.333 43.718 42.510 -0.209 0.000 2.173 330 c HN 0.919 nan 8.230 nan 0.000 0.485 331 W N 0.778 122.085 121.300 0.011 0.000 2.902 331 W HA 0.436 5.098 4.660 0.003 0.000 0.346 331 W C -0.086 176.432 176.519 -0.002 0.000 1.139 331 W CA -0.509 56.836 57.345 -0.001 0.000 1.139 331 W CB 1.047 30.496 29.460 -0.019 0.000 1.439 331 W HN 0.714 nan 8.180 nan 0.000 0.558 332 Q N 1.559 121.497 119.800 0.229 0.000 2.304 332 Q HA 0.256 4.598 4.340 0.003 0.000 0.301 332 Q C 0.305 176.383 176.000 0.130 0.000 1.063 332 Q CA 0.141 56.022 55.803 0.130 0.000 0.947 332 Q CB 0.822 29.619 28.738 0.099 0.000 1.201 332 Q HN 0.447 nan 8.270 nan 0.000 0.389 333 A N 3.401 126.274 122.820 0.089 0.000 2.583 333 A HA 0.295 4.617 4.320 0.003 0.000 0.249 333 A C 1.235 178.869 177.584 0.082 0.000 1.035 333 A CA 0.841 52.927 52.037 0.081 0.000 0.777 333 A CB -0.914 18.117 19.000 0.052 0.000 0.942 333 A HN 1.450 nan 8.150 nan 0.000 0.516 334 G N 1.649 110.508 108.800 0.099 0.000 2.176 334 G HA2 -0.235 3.727 3.960 0.003 0.000 0.253 334 G HA3 -0.235 3.727 3.960 0.003 0.000 0.253 334 G C 0.807 175.740 174.900 0.055 0.000 0.979 334 G CA 1.140 46.293 45.100 0.088 0.000 0.641 334 G HN 2.161 nan 8.290 nan 0.000 0.530 335 T N -1.475 113.097 114.554 0.029 0.000 3.134 335 T HA 0.416 4.768 4.350 0.003 0.000 0.260 335 T C 0.827 175.364 174.700 -0.271 0.000 1.027 335 T CA 0.888 62.959 62.100 -0.048 0.000 0.913 335 T CB 0.331 69.209 68.868 0.017 0.000 1.046 335 T HN 0.365 nan 8.240 nan 0.000 0.553 336 T N 6.039 120.356 114.554 -0.395 0.000 2.822 336 T HA 0.147 4.499 4.350 0.003 0.000 0.288 336 T C -2.156 171.848 174.700 -1.160 0.000 0.991 336 T CA -0.499 60.956 62.100 -1.076 0.000 1.176 336 T CB 0.599 68.702 68.868 -1.275 0.000 0.951 336 T HN 0.256 nan 8.240 nan 0.000 0.526 337 P HA 0.116 nan 4.420 nan 0.000 0.226 337 P C 0.233 177.334 177.300 -0.332 0.000 1.783 337 P CA -0.337 62.405 63.100 -0.596 0.000 0.980 337 P CB -0.333 31.074 31.700 -0.487 0.000 1.967 338 W N 1.329 122.541 121.300 -0.146 0.000 2.331 338 W HA -0.174 4.488 4.660 0.003 0.000 0.291 338 W C 1.866 178.426 176.519 0.070 0.000 1.214 338 W CA 0.858 58.184 57.345 -0.030 0.000 1.228 338 W CB -1.391 28.029 29.460 -0.066 0.000 1.135 338 W HN 0.267 nan 8.180 nan 0.000 0.537 339 N N 0.566 119.388 118.700 0.203 0.000 2.381 339 N HA -0.101 4.641 4.740 0.003 0.000 0.182 339 N C 1.667 177.207 175.510 0.051 0.000 1.025 339 N CA 1.241 54.352 53.050 0.101 0.000 0.888 339 N CB -0.364 38.114 38.487 -0.013 0.000 0.965 339 N HN 0.291 nan 8.380 nan 0.000 0.438 340 I N -2.548 118.017 120.570 -0.008 0.000 3.251 340 I HA 0.120 4.292 4.170 0.003 0.000 0.277 340 I C -0.486 175.528 176.117 -0.172 0.000 1.268 340 I CA 0.275 61.492 61.300 -0.137 0.000 1.449 340 I CB -0.017 37.821 38.000 -0.270 0.000 1.083 340 I HN -0.210 nan 8.210 nan 0.000 0.464 341 F N 3.763 123.812 119.950 0.165 0.000 2.404 341 F HA 0.565 5.095 4.527 0.004 0.000 0.339 341 F C -2.053 173.911 175.800 0.273 0.000 1.105 341 F CA -2.739 55.428 58.000 0.278 0.000 1.087 341 F CB 0.595 39.779 39.000 0.306 0.000 1.143 341 F HN -0.134 nan 8.300 nan 0.000 0.491 342 P HA 0.196 nan 4.420 nan 0.000 0.276 342 P C -0.718 176.818 177.300 0.395 0.000 1.244 342 P CA -0.271 63.032 63.100 0.338 0.000 0.801 342 P CB 1.469 33.321 31.700 0.253 0.000 1.006 343 V N 2.580 122.652 119.914 0.263 0.000 2.732 343 V HA 0.191 4.313 4.120 0.003 0.000 0.297 343 V C 0.799 177.011 176.094 0.197 0.000 1.060 343 V CA -0.225 62.221 62.300 0.243 0.000 1.038 343 V CB 0.423 32.340 31.823 0.156 0.000 1.003 343 V HN 0.341 nan 8.190 nan 0.000 0.481 344 I N 2.958 123.642 120.570 0.191 0.000 2.378 344 I HA 0.364 4.536 4.170 0.003 0.000 0.291 344 I C -0.004 176.132 176.117 0.031 0.000 0.992 344 I CA 0.005 61.357 61.300 0.087 0.000 1.154 344 I CB 1.809 39.839 38.000 0.051 0.000 1.315 344 I HN 0.506 nan 8.210 nan 0.000 0.448 345 S N 7.151 122.837 115.700 -0.023 0.000 2.433 345 S HA 0.588 5.060 4.470 0.003 0.000 0.310 345 S C -0.372 174.142 174.600 -0.144 0.000 1.097 345 S CA -0.608 57.519 58.200 -0.122 0.000 1.103 345 S CB 0.963 64.067 63.200 -0.158 0.000 0.992 345 S HN 0.348 nan 8.310 nan 0.000 0.469 346 L N 3.968 125.042 121.223 -0.247 0.000 2.280 346 L HA 0.462 4.804 4.340 0.003 0.000 0.287 346 L C -1.192 175.445 176.870 -0.388 0.000 1.023 346 L CA -0.764 53.919 54.840 -0.262 0.000 0.819 346 L CB 0.444 42.336 42.059 -0.277 0.000 1.212 346 L HN 0.600 nan 8.230 nan 0.000 0.420 347 Y N 4.044 124.103 120.300 -0.402 0.000 2.350 347 Y HA 0.437 4.989 4.550 0.003 0.000 0.340 347 Y C 0.184 175.801 175.900 -0.471 0.000 1.006 347 Y CA -0.308 57.527 58.100 -0.442 0.000 1.166 347 Y CB 0.943 39.196 38.460 -0.346 0.000 1.168 347 Y HN 0.375 nan 8.280 nan 0.000 0.502 348 L N 4.383 125.230 121.223 -0.626 0.000 2.325 348 L HA 0.456 4.798 4.340 0.003 0.000 0.278 348 L C 0.188 176.821 176.870 -0.396 0.000 1.023 348 L CA -1.022 53.463 54.840 -0.591 0.000 0.811 348 L CB 1.533 43.035 42.059 -0.930 0.000 1.249 348 L HN 0.623 nan 8.230 nan 0.000 0.431 349 M N 1.674 121.198 119.600 -0.127 0.000 2.261 349 M HA 0.130 4.612 4.480 0.003 0.000 0.350 349 M C 0.602 176.983 176.300 0.135 0.000 1.343 349 M CA 0.373 55.685 55.300 0.021 0.000 1.003 349 M CB 0.583 33.222 32.600 0.066 0.000 1.848 349 M HN 0.725 nan 8.290 nan 0.000 0.456 350 G N 3.264 112.192 108.800 0.213 0.000 2.588 350 G HA2 0.179 4.141 3.960 0.003 0.000 0.281 350 G HA3 0.179 4.141 3.960 0.003 0.000 0.281 350 G C 0.111 175.170 174.900 0.265 0.000 1.236 350 G CA -0.458 44.856 45.100 0.357 0.000 0.969 350 G HN 0.890 nan 8.290 nan 0.000 0.504 351 E N -1.515 118.842 120.200 0.262 0.000 2.435 351 E HA 0.034 4.386 4.350 0.003 0.000 0.195 351 E C 0.285 176.961 176.600 0.127 0.000 1.029 351 E CA 0.236 56.738 56.400 0.171 0.000 0.865 351 E CB 0.398 30.181 29.700 0.137 0.000 0.833 351 E HN 0.069 nan 8.360 nan 0.000 0.510 352 V N 1.409 121.408 119.914 0.142 0.000 2.667 352 V HA 0.100 4.222 4.120 0.003 0.000 0.308 352 V C 0.278 176.434 176.094 0.104 0.000 1.048 352 V CA -0.758 61.607 62.300 0.108 0.000 0.928 352 V CB 1.889 33.776 31.823 0.106 0.000 1.004 352 V HN -0.004 nan 8.190 nan 0.000 0.444 353 T N 4.900 119.501 114.554 0.078 0.000 2.800 353 T HA -0.009 4.343 4.350 0.003 0.000 0.283 353 T C 0.721 175.465 174.700 0.074 0.000 0.999 353 T CA 0.504 62.645 62.100 0.068 0.000 1.176 353 T CB -0.066 68.833 68.868 0.051 0.000 0.973 353 T HN 0.796 nan 8.240 nan 0.000 0.519 354 Q N -0.335 119.509 119.800 0.074 0.000 2.362 354 Q HA -0.188 4.154 4.340 0.003 0.000 0.220 354 Q C 0.087 176.143 176.000 0.094 0.000 0.713 354 Q CA 1.300 57.145 55.803 0.071 0.000 1.345 354 Q CB -1.265 27.507 28.738 0.056 0.000 1.570 354 Q HN 0.823 nan 8.270 nan 0.000 0.701 355 Q N 0.371 120.243 119.800 0.121 0.000 2.214 355 Q HA 0.627 4.969 4.340 0.003 0.000 0.251 355 Q C 0.277 176.388 176.000 0.185 0.000 0.936 355 Q CA 0.111 56.011 55.803 0.161 0.000 0.894 355 Q CB 1.804 30.655 28.738 0.188 0.000 1.252 355 Q HN 0.301 nan 8.270 nan 0.000 0.448 356 S N 0.506 116.336 115.700 0.215 0.000 2.671 356 S HA 0.818 5.290 4.470 0.003 0.000 0.277 356 S C -1.051 173.687 174.600 0.230 0.000 1.165 356 S CA -0.898 57.416 58.200 0.190 0.000 0.822 356 S CB 1.084 64.367 63.200 0.138 0.000 1.150 356 S HN 0.567 nan 8.310 nan 0.000 0.479 357 F N -1.054 118.868 119.950 -0.045 0.000 2.640 357 F HA 0.895 5.424 4.527 0.003 0.000 0.324 357 F C -0.524 175.066 175.800 -0.349 0.000 1.077 357 F CA -1.317 56.503 58.000 -0.299 0.000 0.965 357 F CB 1.439 39.984 39.000 -0.758 0.000 1.351 357 F HN 0.928 nan 8.300 nan 0.000 0.487 358 R N 2.163 122.423 120.500 -0.401 0.000 2.740 358 R HA 0.820 5.162 4.340 0.003 0.000 0.282 358 R C -1.323 174.718 176.300 -0.432 0.000 0.969 358 R CA -0.902 54.748 56.100 -0.750 0.000 0.918 358 R CB 2.317 31.823 30.300 -1.323 0.000 1.175 358 R HN 0.985 nan 8.270 nan 0.000 0.464 359 I N -0.519 119.751 120.570 -0.500 0.000 2.441 359 I HA 0.511 4.683 4.170 0.003 0.000 0.295 359 I C -0.503 175.507 176.117 -0.178 0.000 0.994 359 I CA -0.762 60.310 61.300 -0.379 0.000 1.144 359 I CB 2.304 39.822 38.000 -0.804 0.000 1.314 359 I HN 0.788 nan 8.210 nan 0.000 0.445 360 T N 4.491 119.082 114.554 0.061 0.000 2.823 360 T HA 0.663 5.015 4.350 0.003 0.000 0.279 360 T C -0.391 174.442 174.700 0.223 0.000 0.998 360 T CA -0.697 61.455 62.100 0.086 0.000 0.994 360 T CB 1.704 70.599 68.868 0.045 0.000 0.960 360 T HN 0.458 nan 8.240 nan 0.000 0.448 361 I N 3.868 124.550 120.570 0.187 0.000 2.362 361 I HA 0.388 4.560 4.170 0.003 0.000 0.289 361 I C 0.130 176.376 176.117 0.216 0.000 0.994 361 I CA -1.103 60.329 61.300 0.221 0.000 1.158 361 I CB 1.326 39.477 38.000 0.252 0.000 1.315 361 I HN 0.699 nan 8.210 nan 0.000 0.451 362 L N 7.623 128.913 121.223 0.110 0.000 2.421 362 L HA 0.364 4.706 4.340 0.003 0.000 0.263 362 L C -1.012 175.758 176.870 -0.167 0.000 1.122 362 L CA -1.425 53.434 54.840 0.031 0.000 0.804 362 L CB 0.796 42.825 42.059 -0.050 0.000 1.150 362 L HN 0.336 nan 8.230 nan 0.000 0.457 363 P HA -0.171 nan 4.420 nan 0.000 0.221 363 P C 0.873 177.867 177.300 -0.511 0.000 1.145 363 P CA 1.108 63.683 63.100 -0.874 0.000 0.795 363 P CB 0.266 31.814 31.700 -0.252 0.000 0.775 364 Q N -0.376 119.135 119.800 -0.482 0.000 2.364 364 Q HA -0.120 4.222 4.340 0.003 0.000 0.209 364 Q C 2.324 178.190 176.000 -0.224 0.000 0.977 364 Q CA 1.352 56.813 55.803 -0.569 0.000 0.885 364 Q CB -0.484 27.794 28.738 -0.765 0.000 0.941 364 Q HN 0.467 nan 8.270 nan 0.000 0.464 365 Q N -1.392 118.305 119.800 -0.172 0.000 2.200 365 Q HA -0.058 4.284 4.340 0.003 0.000 0.197 365 Q C 1.167 177.207 176.000 0.067 0.000 0.953 365 Q CA 1.011 56.803 55.803 -0.020 0.000 0.851 365 Q CB 0.124 28.885 28.738 0.039 0.000 0.938 365 Q HN 0.662 nan 8.270 nan 0.000 0.488 366 Y N -1.106 119.229 120.300 0.058 0.000 2.466 366 Y HA 0.366 4.918 4.550 0.003 0.000 0.272 366 Y C 0.094 176.025 175.900 0.053 0.000 1.169 366 Y CA -0.268 57.846 58.100 0.024 0.000 1.285 366 Y CB -0.013 38.451 38.460 0.008 0.000 1.078 366 Y HN -0.171 nan 8.280 nan 0.000 0.523 367 L N 3.263 124.515 121.223 0.048 0.000 2.277 367 L HA 0.444 4.786 4.340 0.003 0.000 0.284 367 L C 0.031 177.078 176.870 0.294 0.000 1.028 367 L CA -0.571 54.361 54.840 0.153 0.000 0.835 367 L CB 1.149 43.131 42.059 -0.129 0.000 1.215 367 L HN 0.111 nan 8.230 nan 0.000 0.425 368 R N 5.121 125.806 120.500 0.308 0.000 2.254 368 R HA 0.393 4.735 4.340 0.003 0.000 0.318 368 R C -2.468 174.014 176.300 0.304 0.000 1.031 368 R CA -1.531 54.729 56.100 0.267 0.000 0.905 368 R CB 1.161 31.556 30.300 0.158 0.000 1.050 368 R HN 0.209 nan 8.270 nan 0.000 0.456 369 P HA 0.002 nan 4.420 nan 0.000 0.271 369 P C -1.118 176.159 177.300 -0.038 0.000 1.216 369 P CA -0.186 62.905 63.100 -0.016 0.000 0.771 369 P CB 0.956 32.664 31.700 0.013 0.000 0.864 370 V N 3.305 123.149 119.914 -0.117 0.000 2.350 370 V HA 0.208 4.330 4.120 0.003 0.000 0.285 370 V C 0.383 176.424 176.094 -0.088 0.000 1.014 370 V CA -0.613 61.646 62.300 -0.068 0.000 0.831 370 V CB 0.876 32.673 31.823 -0.044 0.000 1.000 370 V HN 0.496 nan 8.190 nan 0.000 0.433 371 E N 4.064 124.227 120.200 -0.062 0.000 2.316 371 E HA 0.371 4.723 4.350 0.003 0.000 0.275 371 E C -0.778 175.792 176.600 -0.050 0.000 1.029 371 E CA 0.070 56.436 56.400 -0.057 0.000 0.871 371 E CB 0.778 30.453 29.700 -0.042 0.000 1.022 371 E HN 0.682 nan 8.360 nan 0.000 0.418 372 D N 3.978 124.348 120.400 -0.050 0.000 2.484 372 D HA -0.041 4.601 4.640 0.003 0.000 0.206 372 D C 0.023 176.301 176.300 -0.037 0.000 1.322 372 D CA -0.469 53.506 54.000 -0.042 0.000 0.913 372 D CB 1.240 42.014 40.800 -0.043 0.000 1.559 372 D HN 0.338 nan 8.370 nan 0.000 0.565 373 V N 4.042 123.938 119.914 -0.030 0.000 2.568 373 V HA -0.174 3.948 4.120 0.003 0.000 0.253 373 V C 2.028 178.108 176.094 -0.023 0.000 1.072 373 V CA 2.923 65.209 62.300 -0.024 0.000 1.084 373 V CB -0.378 31.433 31.823 -0.020 0.000 0.676 373 V HN 0.654 nan 8.190 nan 0.000 0.469 374 A N -0.058 122.747 122.820 -0.024 0.000 2.015 374 A HA -0.137 4.185 4.320 0.003 0.000 0.219 374 A C 2.237 179.806 177.584 -0.025 0.000 1.163 374 A CA 2.127 54.150 52.037 -0.022 0.000 0.646 374 A CB -0.744 18.244 19.000 -0.021 0.000 0.806 374 A HN 0.774 nan 8.150 nan 0.000 0.448 375 T N -2.579 111.956 114.554 -0.032 0.000 3.105 375 T HA 0.116 4.468 4.350 0.003 0.000 0.253 375 T C 1.284 175.962 174.700 -0.035 0.000 1.047 375 T CA 0.769 62.846 62.100 -0.038 0.000 0.944 375 T CB -0.339 68.498 68.868 -0.051 0.000 1.016 375 T HN 0.504 nan 8.240 nan 0.000 0.544 376 S N 1.390 117.073 115.700 -0.028 0.000 2.607 376 S HA -0.113 4.359 4.470 0.003 0.000 0.224 376 S C 1.898 176.491 174.600 -0.012 0.000 0.969 376 S CA 0.287 58.472 58.200 -0.024 0.000 0.927 376 S CB -0.516 62.672 63.200 -0.021 0.000 0.772 376 S HN 0.832 nan 8.310 nan 0.000 0.533 377 Q N 0.343 120.137 119.800 -0.009 0.000 2.378 377 Q HA 0.124 4.466 4.340 0.003 0.000 0.205 377 Q C -0.360 175.647 176.000 0.011 0.000 0.954 377 Q CA 0.695 56.499 55.803 0.002 0.000 0.901 377 Q CB -0.111 28.627 28.738 0.001 0.000 0.981 377 Q HN 0.375 nan 8.270 nan 0.000 0.483 378 D N 0.566 120.966 120.400 0.001 0.000 2.340 378 D HA 0.306 4.948 4.640 0.003 0.000 0.243 378 D C -1.178 175.123 176.300 0.002 0.000 0.988 378 D CA -0.632 53.378 54.000 0.016 0.000 0.959 378 D CB 1.365 42.160 40.800 -0.008 0.000 1.226 378 D HN 0.018 nan 8.370 nan 0.000 0.509 379 D N 0.341 120.767 120.400 0.044 0.000 2.280 379 D HA 0.324 4.966 4.640 0.003 0.000 0.236 379 D C -0.505 175.717 176.300 -0.130 0.000 1.082 379 D CA -0.093 53.880 54.000 -0.045 0.000 0.834 379 D CB 0.889 41.750 40.800 0.102 0.000 1.100 379 D HN 0.163 nan 8.370 nan 0.000 0.486 380 c N 2.622 120.996 118.600 -0.375 0.000 2.493 380 c HA 0.637 5.209 4.570 0.003 0.000 0.326 380 c C -0.710 173.059 174.090 -0.536 0.000 1.200 380 c CA -0.742 55.406 56.329 -0.302 0.000 1.739 380 c CB 0.229 42.638 42.510 -0.168 0.000 2.300 380 c HN 0.526 nan 8.230 nan 0.000 0.500 381 Y N 0.119 120.429 120.300 0.016 0.000 2.553 381 Y HA 0.518 5.070 4.550 0.003 0.000 0.347 381 Y C 0.081 176.051 175.900 0.117 0.000 1.019 381 Y CA -0.902 57.249 58.100 0.085 0.000 1.032 381 Y CB 1.216 39.755 38.460 0.132 0.000 1.284 381 Y HN 0.448 nan 8.280 nan 0.000 0.466 382 K N 1.507 122.076 120.400 0.282 0.000 2.138 382 K HA 0.349 4.671 4.320 0.003 0.000 0.263 382 K C -1.238 175.519 176.600 0.262 0.000 0.965 382 K CA -0.880 55.547 56.287 0.234 0.000 0.868 382 K CB 1.376 33.954 32.500 0.130 0.000 1.083 382 K HN 0.529 nan 8.250 nan 0.000 0.443 383 F N 2.057 121.946 119.950 -0.101 0.000 2.502 383 F HA 0.135 4.664 4.527 0.004 0.000 0.371 383 F C 0.485 176.271 175.800 -0.023 0.000 1.083 383 F CA -0.451 57.419 58.000 -0.216 0.000 1.174 383 F CB 0.466 38.970 39.000 -0.825 0.000 1.096 383 F HN 0.612 nan 8.300 nan 0.000 0.545 384 A N 7.673 130.352 122.820 -0.235 0.000 2.507 384 A HA 0.387 4.709 4.320 0.003 0.000 0.270 384 A C 0.158 177.554 177.584 -0.313 0.000 1.318 384 A CA -0.251 51.684 52.037 -0.170 0.000 0.924 384 A CB -0.954 18.046 19.000 0.000 0.000 1.061 384 A HN 0.615 nan 8.150 nan 0.000 0.516 385 I N 1.343 121.455 120.570 -0.764 0.000 2.404 385 I HA 0.439 4.611 4.170 0.003 0.000 0.293 385 I C 0.098 176.130 176.117 -0.142 0.000 0.992 385 I CA -0.321 60.691 61.300 -0.480 0.000 1.149 385 I CB 2.064 39.700 38.000 -0.606 0.000 1.315 385 I HN 0.304 nan 8.210 nan 0.000 0.446 386 S N 4.135 119.812 115.700 -0.039 0.000 2.638 386 S HA 0.441 4.913 4.470 0.003 0.000 0.274 386 S C -0.971 173.304 174.600 -0.542 0.000 1.157 386 S CA -0.963 57.083 58.200 -0.257 0.000 0.826 386 S CB 1.902 64.997 63.200 -0.174 0.000 1.139 386 S HN 0.638 nan 8.310 nan 0.000 0.474 387 Q N 0.371 119.631 119.800 -0.900 0.000 2.299 387 Q HA 0.610 4.952 4.340 0.003 0.000 0.246 387 Q C -0.757 175.069 176.000 -0.289 0.000 0.935 387 Q CA -0.245 55.143 55.803 -0.692 0.000 0.887 387 Q CB 1.116 29.434 28.738 -0.701 0.000 1.223 387 Q HN 0.770 nan 8.270 nan 0.000 0.439 388 S N 0.635 116.233 115.700 -0.171 0.000 2.541 388 S HA 0.369 4.841 4.470 0.003 0.000 0.280 388 S C -0.376 174.161 174.600 -0.106 0.000 1.112 388 S CA -0.272 57.852 58.200 -0.126 0.000 0.925 388 S CB 1.502 64.632 63.200 -0.116 0.000 1.067 388 S HN 0.698 nan 8.310 nan 0.000 0.479 389 S N 1.867 117.500 115.700 -0.112 0.000 2.593 389 S HA 0.210 4.682 4.470 0.003 0.000 0.236 389 S C 0.585 175.061 174.600 -0.207 0.000 0.991 389 S CA 0.128 58.257 58.200 -0.120 0.000 0.963 389 S CB 0.342 63.507 63.200 -0.059 0.000 0.865 389 S HN 0.653 nan 8.310 nan 0.000 0.488 390 T N 0.812 115.235 114.554 -0.218 0.000 3.442 390 T HA 0.563 4.915 4.350 0.003 0.000 0.295 390 T C 0.498 175.031 174.700 -0.279 0.000 1.007 390 T CA 0.584 62.536 62.100 -0.247 0.000 0.962 390 T CB -0.528 68.231 68.868 -0.182 0.000 1.187 390 T HN 1.237 nan 8.240 nan 0.000 0.490 391 G N 0.817 109.436 108.800 -0.302 0.000 2.710 391 G HA2 -0.140 3.822 3.960 0.003 0.000 0.668 391 G HA3 -0.140 3.822 3.960 0.003 0.000 0.668 391 G C -0.437 174.380 174.900 -0.138 0.000 1.320 391 G CA -0.539 44.417 45.100 -0.240 0.000 0.860 391 G HN 0.397 nan 8.290 nan 0.000 0.538 392 T N 0.305 114.814 114.554 -0.075 0.000 2.851 392 T HA 0.473 4.825 4.350 0.003 0.000 0.298 392 T C 0.453 175.118 174.700 -0.058 0.000 0.977 392 T CA 0.132 62.211 62.100 -0.036 0.000 1.126 392 T CB 1.194 70.068 68.868 0.010 0.000 0.916 392 T HN 1.092 nan 8.240 nan 0.000 0.529 393 V N 5.613 125.497 119.914 -0.049 0.000 2.350 393 V HA 0.317 4.439 4.120 0.003 0.000 0.285 393 V C 0.125 176.221 176.094 0.003 0.000 1.014 393 V CA -0.701 61.575 62.300 -0.040 0.000 0.831 393 V CB 1.264 33.051 31.823 -0.060 0.000 1.000 393 V HN 0.904 nan 8.190 nan 0.000 0.433 394 M N 4.696 124.317 119.600 0.034 0.000 2.497 394 M HA 0.364 4.846 4.480 0.003 0.000 0.336 394 M C 0.975 177.331 176.300 0.094 0.000 1.378 394 M CA 0.151 55.491 55.300 0.066 0.000 1.375 394 M CB 0.471 33.123 32.600 0.086 0.000 1.337 394 M HN 0.798 nan 8.290 nan 0.000 0.461 395 G N 1.013 109.860 108.800 0.079 0.000 2.510 395 G HA2 0.489 4.451 3.960 0.003 0.000 0.280 395 G HA3 0.489 4.451 3.960 0.003 0.000 0.280 395 G C 0.871 175.840 174.900 0.115 0.000 1.386 395 G CA -0.018 45.134 45.100 0.086 0.000 1.047 395 G HN 0.709 nan 8.290 nan 0.000 0.527 396 A N -1.087 121.804 122.820 0.120 0.000 1.940 396 A HA -0.056 4.266 4.320 0.003 0.000 0.219 396 A C 2.579 180.253 177.584 0.149 0.000 1.176 396 A CA 3.013 55.138 52.037 0.147 0.000 0.631 396 A CB -0.999 18.136 19.000 0.225 0.000 0.814 396 A HN 1.337 nan 8.150 nan 0.000 0.446 397 V N -2.247 117.749 119.914 0.137 0.000 2.594 397 V HA -0.160 3.962 4.120 0.003 0.000 0.253 397 V C 2.030 178.210 176.094 0.143 0.000 1.069 397 V CA 1.609 63.987 62.300 0.130 0.000 1.082 397 V CB -0.850 31.041 31.823 0.114 0.000 0.680 397 V HN 0.415 nan 8.190 nan 0.000 0.469 398 I N -0.121 120.550 120.570 0.167 0.000 2.333 398 I HA -0.046 4.126 4.170 0.003 0.000 0.246 398 I C 2.627 178.959 176.117 0.358 0.000 1.106 398 I CA 1.717 63.163 61.300 0.242 0.000 1.411 398 I CB -0.884 37.234 38.000 0.196 0.000 1.082 398 I HN 0.332 nan 8.210 nan 0.000 0.420 399 M N 0.174 119.938 119.600 0.273 0.000 2.296 399 M HA -0.103 4.379 4.480 0.003 0.000 0.265 399 M C 0.516 176.935 176.300 0.199 0.000 1.064 399 M CA 0.843 56.315 55.300 0.288 0.000 1.109 399 M CB -0.351 32.339 32.600 0.150 0.000 1.396 399 M HN 0.129 nan 8.290 nan 0.000 0.430 400 E N 0.368 120.626 120.200 0.097 0.000 2.414 400 E HA 0.114 4.466 4.350 0.003 0.000 0.263 400 E C 1.018 177.559 176.600 -0.099 0.000 1.000 400 E CA 0.493 56.901 56.400 0.014 0.000 0.914 400 E CB 0.256 29.985 29.700 0.048 0.000 0.948 400 E HN 0.497 nan 8.360 nan 0.000 0.444 401 G N 2.603 111.339 108.800 -0.107 0.000 2.179 401 G HA2 -0.305 3.657 3.960 0.003 0.000 0.260 401 G HA3 -0.305 3.657 3.960 0.003 0.000 0.260 401 G C -0.096 174.549 174.900 -0.426 0.000 0.977 401 G CA -0.034 44.931 45.100 -0.225 0.000 0.641 401 G HN 0.446 nan 8.290 nan 0.000 0.533 402 F N -0.981 119.031 119.950 0.104 0.000 2.538 402 F HA 0.664 5.193 4.527 0.003 0.000 0.325 402 F C 0.070 175.936 175.800 0.110 0.000 1.066 402 F CA -1.602 56.466 58.000 0.113 0.000 0.946 402 F CB 1.367 40.473 39.000 0.176 0.000 1.199 402 F HN 0.011 nan 8.300 nan 0.000 0.473 403 Y N 2.470 122.857 120.300 0.144 0.000 2.341 403 Y HA 0.607 5.158 4.550 0.003 0.000 0.340 403 Y C -0.987 174.797 175.900 -0.194 0.000 0.997 403 Y CA -1.208 56.880 58.100 -0.021 0.000 1.149 403 Y CB 0.837 39.283 38.460 -0.024 0.000 1.171 403 Y HN 0.277 nan 8.280 nan 0.000 0.494 404 V N 7.408 126.961 119.914 -0.602 0.000 2.409 404 V HA 0.371 4.493 4.120 0.003 0.000 0.291 404 V C -0.726 174.782 176.094 -0.977 0.000 1.020 404 V CA -1.012 60.761 62.300 -0.878 0.000 0.848 404 V CB 1.373 32.746 31.823 -0.750 0.000 0.990 404 V HN 0.548 nan 8.190 nan 0.000 0.430 405 V N 5.565 124.860 119.914 -1.032 0.000 2.350 405 V HA 0.416 4.538 4.120 0.003 0.000 0.276 405 V C -0.399 175.204 176.094 -0.818 0.000 1.028 405 V CA -0.302 61.533 62.300 -0.774 0.000 0.860 405 V CB 1.028 32.526 31.823 -0.543 0.000 0.990 405 V HN 0.716 nan 8.190 nan 0.000 0.453 406 F N 2.926 122.377 119.950 -0.832 0.000 2.451 406 F HA 0.278 4.807 4.527 0.004 0.000 0.356 406 F C 0.788 176.243 175.800 -0.574 0.000 1.178 406 F CA -0.409 57.043 58.000 -0.913 0.000 1.210 406 F CB 0.426 38.337 39.000 -1.814 0.000 1.504 406 F HN 0.431 nan 8.300 nan 0.000 0.598 407 D N 2.899 123.194 120.400 -0.174 0.000 2.517 407 D HA 0.118 4.760 4.640 0.003 0.000 0.220 407 D C 1.384 177.716 176.300 0.054 0.000 1.158 407 D CA 0.030 54.000 54.000 -0.049 0.000 0.992 407 D CB 0.275 41.053 40.800 -0.037 0.000 1.058 407 D HN 0.421 nan 8.370 nan 0.000 0.516 408 R N 1.629 122.198 120.500 0.116 0.000 2.096 408 R HA -0.090 4.252 4.340 0.003 0.000 0.235 408 R C 2.086 178.502 176.300 0.194 0.000 1.127 408 R CA 1.386 57.641 56.100 0.257 0.000 0.968 408 R CB -0.026 30.461 30.300 0.311 0.000 0.861 408 R HN 0.364 nan 8.270 nan 0.000 0.440 409 A N 1.140 124.041 122.820 0.136 0.000 1.933 409 A HA -0.142 4.180 4.320 0.003 0.000 0.218 409 A C 1.736 179.353 177.584 0.054 0.000 1.175 409 A CA 1.269 53.364 52.037 0.097 0.000 0.628 409 A CB -0.164 18.882 19.000 0.076 0.000 0.814 409 A HN 0.213 nan 8.150 nan 0.000 0.444 410 R N -1.183 119.330 120.500 0.022 0.000 2.507 410 R HA 0.187 4.529 4.340 0.003 0.000 0.298 410 R C -0.529 175.775 176.300 0.006 0.000 0.999 410 R CA -0.125 55.963 56.100 -0.019 0.000 1.082 410 R CB 0.182 30.420 30.300 -0.103 0.000 1.246 410 R HN 0.397 nan 8.270 nan 0.000 0.553 411 K N 1.728 122.167 120.400 0.065 0.000 3.257 411 K HA -0.235 4.087 4.320 0.003 0.000 0.270 411 K C -0.683 175.977 176.600 0.100 0.000 0.984 411 K CA 0.996 57.342 56.287 0.099 0.000 0.739 411 K CB -1.165 31.372 32.500 0.061 0.000 1.351 411 K HN 0.485 nan 8.250 nan 0.000 0.463 412 R N -0.884 119.676 120.500 0.099 0.000 2.680 412 R HA 0.554 4.896 4.340 0.003 0.000 0.269 412 R C -1.008 175.353 176.300 0.101 0.000 1.026 412 R CA -1.215 54.957 56.100 0.120 0.000 0.889 412 R CB 1.174 31.519 30.300 0.075 0.000 1.241 412 R HN -0.052 nan 8.270 nan 0.000 0.463 413 I N 1.533 122.163 120.570 0.100 0.000 2.378 413 I HA 0.431 4.603 4.170 0.003 0.000 0.291 413 I C 0.422 176.459 176.117 -0.134 0.000 0.992 413 I CA -0.410 60.786 61.300 -0.174 0.000 1.154 413 I CB 1.321 39.164 38.000 -0.262 0.000 1.315 413 I HN 0.894 nan 8.210 nan 0.000 0.448 414 G N 5.670 114.179 108.800 -0.486 0.000 2.356 414 G HA2 0.649 4.611 3.960 0.003 0.000 0.322 414 G HA3 0.649 4.611 3.960 0.003 0.000 0.322 414 G C -1.348 173.042 174.900 -0.849 0.000 1.125 414 G CA -0.210 44.370 45.100 -0.866 0.000 0.885 414 G HN 0.298 nan 8.290 nan 0.000 0.467 415 F N 0.798 120.414 119.950 -0.556 0.000 2.520 415 F HA 0.730 5.259 4.527 0.004 0.000 0.322 415 F C 0.460 176.073 175.800 -0.311 0.000 1.103 415 F CA -0.488 57.285 58.000 -0.379 0.000 0.926 415 F CB 2.682 41.514 39.000 -0.279 0.000 1.154 415 F HN 0.703 nan 8.300 nan 0.000 0.453 416 A N 1.625 124.445 122.820 -0.000 0.000 2.556 416 A HA 0.764 5.086 4.320 0.003 0.000 0.294 416 A C -1.370 176.395 177.584 0.302 0.000 1.091 416 A CA -0.849 51.239 52.037 0.086 0.000 0.704 416 A CB 1.127 20.042 19.000 -0.141 0.000 1.300 416 A HN 0.444 nan 8.150 nan 0.000 0.406 417 V N 1.649 121.723 119.914 0.266 0.000 2.599 417 V HA 0.249 4.371 4.120 0.003 0.000 0.300 417 V C 1.190 177.355 176.094 0.118 0.000 1.034 417 V CA 0.475 62.869 62.300 0.157 0.000 1.115 417 V CB 1.068 32.863 31.823 -0.047 0.000 0.934 417 V HN 0.927 nan 8.190 nan 0.000 0.485 418 S N 3.919 119.654 115.700 0.058 0.000 2.592 418 S HA 0.438 4.910 4.470 0.003 0.000 0.271 418 S C 1.318 175.947 174.600 0.049 0.000 1.326 418 S CA -0.084 58.170 58.200 0.090 0.000 1.024 418 S CB 1.422 64.672 63.200 0.084 0.000 0.921 418 S HN 0.974 nan 8.310 nan 0.000 0.527 419 A N 2.116 124.957 122.820 0.036 0.000 2.121 419 A HA -0.023 4.299 4.320 0.003 0.000 0.218 419 A C 1.776 179.402 177.584 0.070 0.000 1.154 419 A CA 1.277 53.332 52.037 0.029 0.000 0.679 419 A CB -1.077 17.908 19.000 -0.024 0.000 0.795 419 A HN 1.239 nan 8.150 nan 0.000 0.458 420 c N -0.538 118.103 118.600 0.070 0.000 2.742 420 c HA 0.423 4.995 4.570 0.003 0.000 0.283 420 c C 0.603 174.722 174.090 0.047 0.000 1.451 420 c CA -0.511 55.847 56.329 0.050 0.000 1.785 420 c CB -1.979 40.547 42.510 0.027 0.000 2.664 420 c HN 0.626 nan 8.230 nan 0.000 0.544 421 H N 0.421 119.445 119.070 -0.077 0.000 2.683 421 H HA 0.542 5.100 4.556 0.003 0.000 0.339 421 H C -0.857 174.445 175.328 -0.043 0.000 1.081 421 H CA -0.074 55.898 56.048 -0.128 0.000 1.432 421 H CB 0.898 30.520 29.762 -0.233 0.000 1.462 421 H HN 0.223 nan 8.280 nan 0.000 0.557 422 V N 6.875 126.622 119.914 -0.279 0.000 2.567 422 V HA 0.272 4.394 4.120 0.003 0.000 0.289 422 V C 0.417 176.365 176.094 -0.243 0.000 1.049 422 V CA -0.175 61.968 62.300 -0.262 0.000 0.969 422 V CB 0.884 32.590 31.823 -0.195 0.000 0.995 422 V HN 1.118 nan 8.190 nan 0.000 0.471 423 H N 2.186 120.977 119.070 -0.465 0.000 2.888 423 H HA 0.533 5.091 4.556 0.003 0.000 0.267 423 H C -1.558 173.593 175.328 -0.294 0.000 1.482 423 H CA -0.900 54.933 56.048 -0.358 0.000 1.165 423 H CB 1.162 30.769 29.762 -0.259 0.000 1.866 423 H HN 0.643 nan 8.280 nan 0.000 0.599 424 D N -1.131 119.052 120.400 -0.361 0.000 2.712 424 D HA 0.145 4.787 4.640 0.003 0.000 0.252 424 D C 0.886 176.995 176.300 -0.319 0.000 1.123 424 D CA -0.538 53.248 54.000 -0.358 0.000 1.109 424 D CB 0.916 41.629 40.800 -0.145 0.000 1.313 424 D HN 0.615 nan 8.370 nan 0.000 0.629 425 E N -0.527 119.458 120.200 -0.357 0.000 2.445 425 E HA 0.040 4.392 4.350 0.003 0.000 0.189 425 E C 0.133 176.419 176.600 -0.525 0.000 1.069 425 E CA 0.188 56.324 56.400 -0.439 0.000 0.871 425 E CB -0.401 28.975 29.700 -0.540 0.000 0.991 425 E HN 0.557 nan 8.360 nan 0.000 0.481 426 F N 0.602 120.562 119.950 0.017 0.000 2.577 426 F HA 0.354 4.883 4.527 0.003 0.000 0.276 426 F C 1.318 177.159 175.800 0.067 0.000 1.032 426 F CA -0.330 57.695 58.000 0.042 0.000 1.297 426 F CB 0.588 39.611 39.000 0.037 0.000 1.061 426 F HN -0.216 nan 8.300 nan 0.000 0.680 427 R N -0.319 120.335 120.500 0.256 0.000 2.807 427 R HA 0.672 5.014 4.340 0.003 0.000 0.276 427 R C -1.216 175.211 176.300 0.212 0.000 0.979 427 R CA -0.603 55.617 56.100 0.198 0.000 0.928 427 R CB 2.168 32.569 30.300 0.170 0.000 1.191 427 R HN -0.172 nan 8.270 nan 0.000 0.471 428 T N 0.561 115.211 114.554 0.159 0.000 2.952 428 T HA 0.432 4.784 4.350 0.003 0.000 0.305 428 T C -0.614 174.125 174.700 0.064 0.000 1.064 428 T CA -0.732 61.441 62.100 0.122 0.000 1.008 428 T CB 1.916 70.811 68.868 0.045 0.000 1.078 428 T HN 0.712 nan 8.240 nan 0.000 0.459 429 A N 1.966 124.825 122.820 0.064 0.000 2.498 429 A HA 0.698 5.020 4.320 0.003 0.000 0.239 429 A C 0.389 177.958 177.584 -0.025 0.000 1.068 429 A CA -0.106 51.937 52.037 0.009 0.000 0.766 429 A CB -0.186 18.741 19.000 -0.122 0.000 1.003 429 A HN 1.241 nan 8.150 nan 0.000 0.497 430 A N 1.263 124.159 122.820 0.125 0.000 2.556 430 A HA 0.690 5.012 4.320 0.003 0.000 0.294 430 A C -1.105 176.594 177.584 0.190 0.000 1.091 430 A CA -0.463 51.642 52.037 0.113 0.000 0.704 430 A CB 1.592 20.624 19.000 0.053 0.000 1.300 430 A HN 1.351 nan 8.150 nan 0.000 0.406 431 V N 2.197 122.188 119.914 0.128 0.000 2.443 431 V HA 0.627 4.749 4.120 0.003 0.000 0.293 431 V C -0.536 175.530 176.094 -0.048 0.000 1.021 431 V CA -0.340 61.982 62.300 0.037 0.000 0.848 431 V CB 1.157 33.041 31.823 0.102 0.000 0.998 431 V HN 1.046 nan 8.190 nan 0.000 0.424 432 E N 3.554 123.621 120.200 -0.223 0.000 2.392 432 E HA 0.880 5.232 4.350 0.003 0.000 0.279 432 E C -0.420 175.814 176.600 -0.610 0.000 0.964 432 E CA -0.845 55.372 56.400 -0.304 0.000 0.777 432 E CB 2.929 32.601 29.700 -0.046 0.000 1.249 432 E HN 0.799 nan 8.360 nan 0.000 0.449 433 G N 0.864 109.166 108.800 -0.829 0.000 2.428 433 G HA2 0.497 4.459 3.960 0.003 0.000 0.304 433 G HA3 0.497 4.459 3.960 0.003 0.000 0.304 433 G C -3.029 171.561 174.900 -0.517 0.000 1.303 433 G CA -0.774 43.695 45.100 -1.051 0.000 0.825 433 G HN 0.512 nan 8.290 nan 0.000 0.484 434 P HA 0.696 nan 4.420 nan 0.000 0.286 434 P C -1.487 175.538 177.300 -0.458 0.000 1.261 434 P CA -0.410 62.531 63.100 -0.266 0.000 0.821 434 P CB 1.336 33.124 31.700 0.148 0.000 1.013 435 F N 0.379 120.340 119.950 0.017 0.000 2.492 435 F HA 0.438 4.967 4.527 0.003 0.000 0.327 435 F C 0.591 176.427 175.800 0.060 0.000 1.079 435 F CA -0.883 57.153 58.000 0.059 0.000 0.967 435 F CB 2.031 41.108 39.000 0.129 0.000 1.169 435 F HN 0.114 nan 8.300 nan 0.000 0.472 436 V N -0.855 119.193 119.914 0.224 0.000 2.581 436 V HA 0.767 4.889 4.120 0.003 0.000 0.303 436 V C -0.513 175.638 176.094 0.095 0.000 1.041 436 V CA -0.409 61.971 62.300 0.133 0.000 0.907 436 V CB 1.376 33.255 31.823 0.092 0.000 0.994 436 V HN 0.747 nan 8.190 nan 0.000 0.442 437 T N 3.810 118.401 114.554 0.062 0.000 2.807 437 T HA 0.642 4.994 4.350 0.003 0.000 0.279 437 T C 1.062 175.776 174.700 0.023 0.000 0.993 437 T CA 0.278 62.391 62.100 0.023 0.000 0.970 437 T CB 1.491 70.362 68.868 0.004 0.000 0.950 437 T HN 1.207 nan 8.240 nan 0.000 0.441 438 L N 1.126 122.357 121.223 0.012 0.000 2.270 438 L HA 0.264 4.606 4.340 0.003 0.000 0.210 438 L C 1.127 178.001 176.870 0.007 0.000 1.104 438 L CA 0.957 55.805 54.840 0.012 0.000 0.804 438 L CB -0.797 41.267 42.059 0.008 0.000 0.937 438 L HN 0.736 nan 8.230 nan 0.000 0.450 439 D N -0.518 119.883 120.400 0.000 0.000 2.371 439 D HA 0.226 4.868 4.640 0.003 0.000 0.256 439 D C 0.857 177.160 176.300 0.004 0.000 1.193 439 D CA -0.049 53.949 54.000 -0.002 0.000 0.881 439 D CB 1.110 41.904 40.800 -0.011 0.000 1.143 439 D HN 0.458 nan 8.370 nan 0.000 0.473 440 M N 1.926 121.529 119.600 0.005 0.000 2.495 440 M HA 0.040 4.522 4.480 0.003 0.000 0.237 440 M C 0.761 177.066 176.300 0.008 0.000 1.131 440 M CA -0.117 55.189 55.300 0.010 0.000 1.032 440 M CB 0.129 32.735 32.600 0.009 0.000 1.513 440 M HN 0.435 nan 8.290 nan 0.000 0.488 441 E N 2.405 122.606 120.200 0.002 0.000 2.502 441 E HA -0.115 4.237 4.350 0.003 0.000 0.261 441 E C -0.532 176.074 176.600 0.010 0.000 0.974 441 E CA 0.013 56.412 56.400 -0.001 0.000 0.936 441 E CB 0.570 30.264 29.700 -0.010 0.000 0.926 441 E HN 0.028 nan 8.360 nan 0.000 0.459 442 D N 3.556 123.962 120.400 0.010 0.000 2.371 442 D HA -0.013 4.629 4.640 0.003 0.000 0.256 442 D C -0.023 176.296 176.300 0.032 0.000 1.193 442 D CA -0.349 53.665 54.000 0.023 0.000 0.881 442 D CB 0.595 41.406 40.800 0.018 0.000 1.143 442 D HN 0.381 nan 8.370 nan 0.000 0.473 443 c N 3.513 122.145 118.600 0.053 0.000 2.562 443 c HA 0.318 4.890 4.570 0.003 0.000 0.266 443 c C 1.431 175.586 174.090 0.109 0.000 1.382 443 c CA -0.015 56.358 56.329 0.073 0.000 1.742 443 c CB -1.023 41.542 42.510 0.092 0.000 1.812 443 c HN 0.693 nan 8.230 nan 0.000 0.559 444 G N -1.216 107.646 108.800 0.104 0.000 2.441 444 G HA2 0.176 4.138 3.960 0.003 0.000 0.243 444 G HA3 0.176 4.138 3.960 0.003 0.000 0.243 444 G C 0.200 175.197 174.900 0.160 0.000 1.281 444 G CA -0.031 45.154 45.100 0.141 0.000 0.854 444 G HN 0.466 nan 8.290 nan 0.000 0.560 445 Y N 2.035 122.393 120.300 0.096 0.000 2.314 445 Y HA 0.030 4.582 4.550 0.003 0.000 0.293 445 Y C 1.011 176.960 175.900 0.081 0.000 1.129 445 Y CA 0.826 58.988 58.100 0.103 0.000 1.201 445 Y CB 0.337 38.902 38.460 0.175 0.000 0.999 445 Y HN 0.413 nan 8.280 nan 0.000 0.541 446 N N 0.707 119.502 118.700 0.158 0.000 2.417 446 N HA 0.252 4.994 4.740 0.003 0.000 0.300 446 N C -0.937 174.580 175.510 0.012 0.000 1.102 446 N CA -0.500 52.583 53.050 0.055 0.000 0.886 446 N CB 1.673 40.232 38.487 0.120 0.000 1.203 446 N HN 0.035 nan 8.380 nan 0.000 0.496 447 I N 2.566 123.121 120.570 -0.024 0.000 2.598 447 I HA 0.039 4.211 4.170 0.003 0.000 0.284 447 I C -1.847 174.259 176.117 -0.017 0.000 1.140 447 I CA -1.142 60.145 61.300 -0.023 0.000 1.420 447 I CB 0.104 38.084 38.000 -0.033 0.000 1.387 447 I HN 0.165 nan 8.210 nan 0.000 0.553 448 P HA -0.034 nan 4.420 nan 0.000 0.269 448 P C -0.309 176.972 177.300 -0.031 0.000 1.215 448 P CA -0.108 62.982 63.100 -0.017 0.000 0.780 448 P CB 0.339 32.038 31.700 -0.001 0.000 0.898 449 Q N -1.337 118.435 119.800 -0.046 0.000 2.461 449 Q HA -0.228 4.114 4.340 0.003 0.000 0.273 449 Q C -0.601 175.371 176.000 -0.047 0.000 1.163 449 Q CA 1.601 57.375 55.803 -0.049 0.000 0.929 449 Q CB -3.162 25.555 28.738 -0.034 0.000 1.334 449 Q HN 0.625 nan 8.270 nan 0.000 0.499 450 T N -4.693 109.829 114.554 -0.053 0.000 2.773 450 T HA 0.848 5.200 4.350 0.003 0.000 0.278 450 T C -0.195 174.469 174.700 -0.059 0.000 1.011 450 T CA 0.421 62.492 62.100 -0.047 0.000 1.014 450 T CB 2.493 71.339 68.868 -0.037 0.000 1.293 450 T HN 0.848 nan 8.240 nan 0.000 0.554 451 D N 0.000 120.371 120.400 -0.048 0.000 6.856 451 D HA 0.000 4.642 4.640 0.003 0.000 0.175 451 D CA 0.000 nan 54.000 nan 0.000 0.868 451 D CB 0.000 nan 40.800 nan 0.000 0.688 451 D HN 0.000 nan 8.370 nan 0.000 0.683