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 2xfi_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 XXXXXXXXSV 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 DcGYNI 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 0.000 176.664 176.600 0.107 0.000 1.382 62 E CA 0.000 56.452 56.400 0.086 0.000 0.976 62 E CB 0.000 29.756 29.700 0.093 0.000 0.812 63 M N 1.338 120.992 119.600 0.090 0.000 2.510 63 M HA 0.194 4.677 4.480 0.004 0.000 0.256 63 M C 0.543 176.882 176.300 0.065 0.000 1.132 63 M CA 0.246 55.603 55.300 0.095 0.000 1.105 63 M CB 0.792 33.453 32.600 0.101 0.000 1.375 63 M HN -0.094 nan 8.290 nan 0.000 0.477 64 V N 2.718 122.660 119.914 0.046 0.000 2.673 64 V HA -0.102 4.021 4.120 0.004 0.000 0.303 64 V C 0.242 176.335 176.094 -0.002 0.000 1.046 64 V CA 0.594 62.907 62.300 0.022 0.000 1.126 64 V CB 0.212 32.041 31.823 0.009 0.000 0.934 64 V HN 0.547 nan 8.190 nan 0.000 0.487 65 D N 2.655 123.049 120.400 -0.011 0.000 2.870 65 D HA -0.168 4.475 4.640 0.004 0.000 0.228 65 D C 0.854 177.117 176.300 -0.061 0.000 1.147 65 D CA 1.207 55.187 54.000 -0.034 0.000 0.757 65 D CB -1.126 39.649 40.800 -0.042 0.000 1.091 65 D HN 0.929 nan 8.370 nan 0.000 0.429 66 N N 0.071 118.750 118.700 -0.036 0.000 2.336 66 N HA -0.008 4.735 4.740 0.004 0.000 0.189 66 N C 0.381 175.869 175.510 -0.038 0.000 1.113 66 N CA 0.150 53.175 53.050 -0.042 0.000 0.858 66 N CB 0.194 38.704 38.487 0.040 0.000 0.970 66 N HN 0.342 nan 8.380 nan 0.000 0.471 67 L N 0.278 121.472 121.223 -0.049 0.000 2.331 67 L HA 0.565 4.908 4.340 0.004 0.000 0.275 67 L C 0.356 177.137 176.870 -0.148 0.000 1.022 67 L CA -0.893 53.898 54.840 -0.081 0.000 0.812 67 L CB 1.553 43.605 42.059 -0.011 0.000 1.257 67 L HN -0.071 nan 8.230 nan 0.000 0.435 68 R N 0.834 121.089 120.500 -0.408 0.000 2.905 68 R HA 0.886 5.228 4.340 0.004 0.000 0.260 68 R C -0.606 175.287 176.300 -0.678 0.000 1.086 68 R CA -0.923 54.878 56.100 -0.498 0.000 0.978 68 R CB 2.134 32.105 30.300 -0.549 0.000 1.215 68 R HN 0.828 nan 8.270 nan 0.000 0.480 69 G N 0.322 108.881 108.800 -0.401 0.000 2.466 69 G HA2 0.308 4.271 3.960 0.004 0.000 0.291 69 G HA3 0.308 4.271 3.960 0.004 0.000 0.291 69 G C -1.662 173.169 174.900 -0.115 0.000 1.460 69 G CA -0.760 44.180 45.100 -0.266 0.000 0.791 69 G HN 0.202 nan 8.290 nan 0.000 0.505 70 K N 0.518 120.897 120.400 -0.035 0.000 2.164 70 K HA 0.587 4.909 4.320 0.004 0.000 0.258 70 K C 0.297 176.835 176.600 -0.103 0.000 0.951 70 K CA -0.595 55.665 56.287 -0.044 0.000 0.844 70 K CB 2.038 34.542 32.500 0.006 0.000 1.099 70 K HN 0.513 nan 8.250 nan 0.000 0.435 71 S N 0.862 116.512 115.700 -0.083 0.000 2.563 71 S HA 0.102 4.575 4.470 0.004 0.000 0.294 71 S C 1.206 175.788 174.600 -0.030 0.000 1.279 71 S CA 1.430 59.593 58.200 -0.060 0.000 1.069 71 S CB -0.398 62.794 63.200 -0.014 0.000 0.828 71 S HN 0.877 nan 8.310 nan 0.000 0.497 72 G N 3.966 112.757 108.800 -0.015 0.000 2.179 72 G HA2 -0.237 3.726 3.960 0.004 0.000 0.260 72 G HA3 -0.237 3.726 3.960 0.004 0.000 0.260 72 G C 0.336 175.253 174.900 0.028 0.000 0.977 72 G CA 0.648 45.758 45.100 0.016 0.000 0.641 72 G HN 0.759 nan 8.290 nan 0.000 0.533 73 Q N -0.280 119.536 119.800 0.026 0.000 2.135 73 Q HA 0.472 4.815 4.340 0.004 0.000 0.222 73 Q C 1.010 177.131 176.000 0.202 0.000 0.808 73 Q CA 0.126 56.006 55.803 0.129 0.000 1.049 73 Q CB 1.493 30.302 28.738 0.119 0.000 1.168 73 Q HN 1.687 nan 8.270 nan 0.000 0.483 74 G N 0.915 109.734 108.800 0.031 0.000 2.781 74 G HA2 -0.263 3.700 3.960 0.004 0.000 0.683 74 G HA3 -0.263 3.700 3.960 0.004 0.000 0.683 74 G C -1.247 173.582 174.900 -0.120 0.000 1.390 74 G CA -0.890 44.203 45.100 -0.012 0.000 0.850 74 G HN 0.177 nan 8.290 nan 0.000 0.557 75 Y N -0.081 120.201 120.300 -0.030 0.000 2.409 75 Y HA 0.695 5.247 4.550 0.004 0.000 0.339 75 Y C 0.597 176.464 175.900 -0.056 0.000 1.033 75 Y CA -0.234 57.827 58.100 -0.065 0.000 1.094 75 Y CB 2.004 40.413 38.460 -0.085 0.000 1.210 75 Y HN 0.835 nan 8.280 nan 0.000 0.456 76 Y N -0.145 120.204 120.300 0.082 0.000 2.545 76 Y HA 0.815 5.367 4.550 0.004 0.000 0.348 76 Y C -1.751 174.178 175.900 0.049 0.000 1.002 76 Y CA -1.667 56.444 58.100 0.019 0.000 1.039 76 Y CB 0.916 39.410 38.460 0.057 0.000 1.271 76 Y HN 0.438 nan 8.280 nan 0.000 0.467 77 V N 2.119 122.152 119.914 0.198 0.000 2.715 77 V HA 0.392 4.514 4.120 0.004 0.000 0.310 77 V C -0.631 175.576 176.094 0.189 0.000 1.054 77 V CA -0.852 61.525 62.300 0.128 0.000 0.928 77 V CB 1.785 33.625 31.823 0.028 0.000 1.007 77 V HN 0.977 nan 8.190 nan 0.000 0.437 78 E N 5.104 125.414 120.200 0.183 0.000 2.316 78 E HA 0.444 4.796 4.350 0.004 0.000 0.275 78 E C -0.783 175.871 176.600 0.091 0.000 1.029 78 E CA -0.169 56.333 56.400 0.169 0.000 0.871 78 E CB 0.819 30.646 29.700 0.212 0.000 1.022 78 E HN 0.648 nan 8.360 nan 0.000 0.418 79 M N 2.009 121.646 119.600 0.062 0.000 2.658 79 M HA 0.340 4.823 4.480 0.004 0.000 0.295 79 M C -0.516 175.802 176.300 0.030 0.000 1.248 79 M CA -0.959 54.350 55.300 0.014 0.000 0.843 79 M CB 2.429 35.011 32.600 -0.031 0.000 1.749 79 M HN 0.554 nan 8.290 nan 0.000 0.464 80 T N -0.748 113.817 114.554 0.020 0.000 2.887 80 T HA 0.836 5.189 4.350 0.004 0.000 0.288 80 T C -0.961 173.758 174.700 0.033 0.000 1.021 80 T CA -0.713 61.404 62.100 0.027 0.000 1.000 80 T CB 1.567 70.450 68.868 0.025 0.000 1.034 80 T HN 0.432 nan 8.240 nan 0.000 0.467 81 V N 1.625 121.547 119.914 0.014 0.000 2.735 81 V HA 0.895 5.018 4.120 0.004 0.000 0.310 81 V C 0.861 176.996 176.094 0.069 0.000 1.061 81 V CA 0.255 62.544 62.300 -0.018 0.000 0.913 81 V CB 0.915 32.565 31.823 -0.288 0.000 1.005 81 V HN 1.688 nan 8.190 nan 0.000 0.428 82 G N 2.891 111.766 108.800 0.125 0.000 2.756 82 G HA2 0.054 4.017 3.960 0.004 0.000 0.678 82 G HA3 0.054 4.017 3.960 0.004 0.000 0.678 82 G C -0.412 174.563 174.900 0.125 0.000 1.349 82 G CA -0.066 45.150 45.100 0.192 0.000 0.847 82 G HN 1.211 nan 8.290 nan 0.000 0.548 83 S N 1.555 117.326 115.700 0.118 0.000 2.707 83 S HA 0.764 5.237 4.470 0.004 0.000 0.303 83 S C -2.184 172.455 174.600 0.066 0.000 1.132 83 S CA -0.642 57.605 58.200 0.078 0.000 1.046 83 S CB 1.793 65.034 63.200 0.068 0.000 1.004 83 S HN 0.715 nan 8.310 nan 0.000 0.483 84 P HA 0.303 nan 4.420 nan 0.000 0.271 84 P C -2.897 174.433 177.300 0.050 0.000 1.233 84 P CA -1.548 61.576 63.100 0.040 0.000 0.789 84 P CB -0.679 31.036 31.700 0.025 0.000 0.951 85 P HA 0.194 nan 4.420 nan 0.000 0.276 85 P C -0.630 176.695 177.300 0.042 0.000 1.235 85 P CA 0.256 63.383 63.100 0.046 0.000 0.772 85 P CB 0.320 32.038 31.700 0.031 0.000 0.871 86 Q N 1.333 121.167 119.800 0.057 0.000 2.325 86 Q HA 0.318 4.661 4.340 0.004 0.000 0.262 86 Q C -0.322 175.700 176.000 0.036 0.000 0.968 86 Q CA -0.430 55.403 55.803 0.049 0.000 0.877 86 Q CB 0.950 29.745 28.738 0.094 0.000 1.253 86 Q HN 0.349 nan 8.270 nan 0.000 0.448 87 T N 3.936 118.506 114.554 0.026 0.000 2.832 87 T HA 0.449 4.801 4.350 0.004 0.000 0.296 87 T C -0.209 174.511 174.700 0.033 0.000 0.968 87 T CA -0.086 62.033 62.100 0.032 0.000 1.107 87 T CB 0.214 69.103 68.868 0.034 0.000 0.916 87 T HN 0.329 nan 8.240 nan 0.000 0.517 88 L N 3.395 124.645 121.223 0.045 0.000 2.434 88 L HA 0.468 4.810 4.340 0.004 0.000 0.260 88 L C -0.075 176.843 176.870 0.079 0.000 0.983 88 L CA -1.026 53.845 54.840 0.052 0.000 0.820 88 L CB 2.311 44.397 42.059 0.045 0.000 1.361 88 L HN 0.554 nan 8.230 nan 0.000 0.410 89 N N 2.313 121.056 118.700 0.072 0.000 2.455 89 N HA 0.548 5.291 4.740 0.004 0.000 0.280 89 N C -1.197 174.397 175.510 0.139 0.000 1.055 89 N CA -0.571 52.538 53.050 0.099 0.000 0.961 89 N CB 1.399 39.824 38.487 -0.104 0.000 1.121 89 N HN 0.243 nan 8.380 nan 0.000 0.476 90 I N 2.965 123.638 120.570 0.172 0.000 2.447 90 I HA 0.217 4.389 4.170 0.004 0.000 0.287 90 I C -0.105 176.031 176.117 0.031 0.000 1.023 90 I CA -0.658 60.712 61.300 0.116 0.000 1.083 90 I CB 1.531 39.596 38.000 0.108 0.000 1.245 90 I HN 0.490 nan 8.210 nan 0.000 0.434 91 L N 7.627 128.731 121.223 -0.199 0.000 2.455 91 L HA 0.211 4.553 4.340 0.004 0.000 0.272 91 L C 0.146 176.887 176.870 -0.216 0.000 1.174 91 L CA -0.293 54.315 54.840 -0.387 0.000 0.869 91 L CB 0.835 42.274 42.059 -1.034 0.000 1.130 91 L HN 0.506 nan 8.230 nan 0.000 0.474 92 V N 1.708 121.536 119.914 -0.144 0.000 2.368 92 V HA 0.405 4.528 4.120 0.004 0.000 0.266 92 V C -0.518 175.489 176.094 -0.145 0.000 1.045 92 V CA -0.534 61.674 62.300 -0.153 0.000 0.899 92 V CB 1.120 32.850 31.823 -0.155 0.000 1.006 92 V HN 0.783 nan 8.190 nan 0.000 0.470 93 D N 3.993 124.308 120.400 -0.141 0.000 2.454 93 D HA 0.314 4.957 4.640 0.004 0.000 0.247 93 D C 1.199 177.467 176.300 -0.052 0.000 1.129 93 D CA 0.215 54.166 54.000 -0.082 0.000 0.877 93 D CB 1.952 42.718 40.800 -0.057 0.000 1.082 93 D HN 0.794 nan 8.370 nan 0.000 0.537 94 T N -0.157 114.367 114.554 -0.049 0.000 3.160 94 T HA 0.109 4.461 4.350 0.004 0.000 0.257 94 T C 1.507 176.338 174.700 0.219 0.000 1.147 94 T CA 0.388 62.511 62.100 0.038 0.000 1.064 94 T CB 0.142 68.909 68.868 -0.168 0.000 0.949 94 T HN 0.294 nan 8.240 nan 0.000 0.526 95 G N 0.787 109.683 108.800 0.161 0.000 3.189 95 G HA2 0.447 4.410 3.960 0.004 0.000 0.225 95 G HA3 0.447 4.410 3.960 0.004 0.000 0.225 95 G C 0.287 175.309 174.900 0.203 0.000 1.159 95 G CA 0.116 45.351 45.100 0.224 0.000 0.763 95 G HN 0.793 nan 8.290 nan 0.000 0.549 96 S N -2.076 113.702 115.700 0.131 0.000 2.688 96 S HA 0.641 5.114 4.470 0.004 0.000 0.275 96 S C -0.106 174.528 174.600 0.056 0.000 1.175 96 S CA -0.232 58.029 58.200 0.101 0.000 0.818 96 S CB 1.706 65.073 63.200 0.278 0.000 1.157 96 S HN -0.054 nan 8.310 nan 0.000 0.482 97 S N 0.123 115.854 115.700 0.052 0.000 2.900 97 S HA 0.386 4.859 4.470 0.004 0.000 0.253 97 S C -0.610 174.068 174.600 0.130 0.000 1.029 97 S CA -0.446 57.789 58.200 0.059 0.000 1.096 97 S CB -0.346 62.858 63.200 0.008 0.000 1.067 97 S HN 0.677 nan 8.310 nan 0.000 0.610 98 N N 1.330 120.142 118.700 0.186 0.000 2.399 98 N HA 0.472 5.215 4.740 0.004 0.000 0.295 98 N C -1.285 174.432 175.510 0.345 0.000 1.048 98 N CA -0.422 52.789 53.050 0.267 0.000 0.886 98 N CB 1.064 39.741 38.487 0.316 0.000 1.185 98 N HN 0.292 nan 8.380 nan 0.000 0.487 99 F N 2.237 122.270 119.950 0.139 0.000 2.405 99 F HA 0.684 5.213 4.527 0.004 0.000 0.355 99 F C -0.402 175.413 175.800 0.025 0.000 1.121 99 F CA -0.617 57.420 58.000 0.061 0.000 1.112 99 F CB 0.427 39.454 39.000 0.045 0.000 1.126 99 F HN 0.459 nan 8.300 nan 0.000 0.481 100 A N 5.703 128.340 122.820 -0.304 0.000 2.515 100 A HA 0.736 5.058 4.320 0.004 0.000 0.298 100 A C -1.535 175.755 177.584 -0.490 0.000 1.059 100 A CA -0.523 51.186 52.037 -0.547 0.000 0.698 100 A CB 1.697 20.195 19.000 -0.836 0.000 1.289 100 A HN 1.045 nan 8.150 nan 0.000 0.404 101 V N -0.508 119.143 119.914 -0.438 0.000 2.841 101 V HA 0.901 5.024 4.120 0.004 0.000 0.310 101 V C 0.417 176.502 176.094 -0.015 0.000 1.090 101 V CA -0.257 61.938 62.300 -0.175 0.000 0.930 101 V CB 1.181 32.848 31.823 -0.259 0.000 1.014 101 V HN 1.848 nan 8.190 nan 0.000 0.425 102 G N 2.051 110.951 108.800 0.167 0.000 2.224 102 G HA2 0.482 4.445 3.960 0.004 0.000 0.239 102 G HA3 0.482 4.445 3.960 0.004 0.000 0.239 102 G C 0.564 175.538 174.900 0.124 0.000 1.240 102 G CA 0.280 45.454 45.100 0.124 0.000 0.896 102 G HN 2.056 nan 8.290 nan 0.000 0.496 103 A N 1.424 124.281 122.820 0.062 0.000 2.630 103 A HA 0.787 5.110 4.320 0.004 0.000 0.287 103 A C 0.636 178.141 177.584 -0.131 0.000 1.040 103 A CA 0.818 52.908 52.037 0.088 0.000 0.971 103 A CB 0.134 19.172 19.000 0.062 0.000 1.241 103 A HN 1.995 nan 8.150 nan 0.000 0.558 104 A N -0.064 122.494 122.820 -0.437 0.000 2.612 104 A HA 0.768 5.091 4.320 0.004 0.000 0.293 104 A C -3.344 173.684 177.584 -0.925 0.000 1.075 104 A CA -1.336 50.268 52.037 -0.722 0.000 0.680 104 A CB 0.507 19.330 19.000 -0.294 0.000 1.279 104 A HN 0.009 nan 8.150 nan 0.000 0.411 105 P HA 0.311 nan 4.420 nan 0.000 0.267 105 P C -0.832 176.351 177.300 -0.196 0.000 1.200 105 P CA 0.501 63.327 63.100 -0.456 0.000 0.772 105 P CB 0.257 31.818 31.700 -0.231 0.000 0.855 106 H N 2.238 121.167 119.070 -0.235 0.000 3.038 106 H HA 0.203 4.762 4.556 0.004 0.000 0.362 106 H C -2.182 173.021 175.328 -0.207 0.000 1.167 106 H CA -1.773 54.145 56.048 -0.217 0.000 1.197 106 H CB 2.056 31.674 29.762 -0.239 0.000 1.840 106 H HN 0.133 nan 8.280 nan 0.000 0.540 107 P HA -0.065 nan 4.420 nan 0.000 0.218 107 P C 0.837 178.188 177.300 0.085 0.000 1.146 107 P CA 1.374 64.305 63.100 -0.280 0.000 0.813 107 P CB -0.024 31.362 31.700 -0.524 0.000 0.778 108 F N -2.137 117.899 119.950 0.143 0.000 2.727 108 F HA 0.196 4.725 4.527 0.004 0.000 0.302 108 F C 0.873 176.477 175.800 -0.326 0.000 1.097 108 F CA -0.670 57.292 58.000 -0.064 0.000 1.330 108 F CB 0.232 39.221 39.000 -0.018 0.000 1.084 108 F HN -0.229 nan 8.300 nan 0.000 0.578 109 L N 0.309 121.460 121.223 -0.120 0.000 2.264 109 L HA 0.241 4.584 4.340 0.004 0.000 0.289 109 L C 0.901 177.698 176.870 -0.123 0.000 1.044 109 L CA -0.325 54.342 54.840 -0.289 0.000 0.807 109 L CB 1.124 42.996 42.059 -0.312 0.000 1.192 109 L HN 0.190 nan 8.230 nan 0.000 0.425 110 H N 2.897 121.920 119.070 -0.078 0.000 2.428 110 H HA 0.019 4.578 4.556 0.004 0.000 0.296 110 H C 0.307 175.615 175.328 -0.034 0.000 1.062 110 H CA 0.507 56.525 56.048 -0.049 0.000 1.350 110 H CB 0.296 30.014 29.762 -0.073 0.000 1.403 110 H HN 0.513 nan 8.280 nan 0.000 0.533 111 R N -0.738 119.806 120.500 0.075 0.000 2.733 111 R HA 0.351 4.694 4.340 0.004 0.000 0.272 111 R C -1.944 174.388 176.300 0.055 0.000 1.029 111 R CA -1.065 55.035 56.100 0.000 0.000 0.888 111 R CB 1.455 31.732 30.300 -0.038 0.000 1.251 111 R HN 0.100 nan 8.270 nan 0.000 0.464 112 Y N -2.195 118.085 120.300 -0.032 0.000 2.638 112 Y HA 0.489 5.042 4.550 0.005 0.000 0.335 112 Y C -1.639 174.292 175.900 0.052 0.000 1.155 112 Y CA -1.700 56.386 58.100 -0.022 0.000 1.046 112 Y CB 0.658 39.082 38.460 -0.061 0.000 1.303 112 Y HN 0.602 nan 8.280 nan 0.000 0.460 113 Y N 2.908 123.269 120.300 0.101 0.000 2.496 113 Y HA 0.306 4.858 4.550 0.003 0.000 0.334 113 Y C -0.493 175.438 175.900 0.052 0.000 1.080 113 Y CA -0.599 57.508 58.100 0.011 0.000 1.355 113 Y CB 0.793 39.242 38.460 -0.018 0.000 1.193 113 Y HN 0.685 nan 8.280 nan 0.000 0.523 114 Q N 7.302 126.991 119.800 -0.186 0.000 2.466 114 Q HA 0.278 4.620 4.340 0.004 0.000 0.242 114 Q C 0.878 176.565 176.000 -0.522 0.000 1.046 114 Q CA -0.445 55.189 55.803 -0.282 0.000 0.841 114 Q CB 1.064 29.689 28.738 -0.190 0.000 1.193 114 Q HN 0.804 nan 8.270 nan 0.000 0.508 115 R N 1.210 121.228 120.500 -0.803 0.000 2.096 115 R HA -0.193 4.150 4.340 0.004 0.000 0.235 115 R C 2.181 178.199 176.300 -0.470 0.000 1.127 115 R CA 1.453 56.982 56.100 -0.952 0.000 0.968 115 R CB 0.075 29.607 30.300 -1.280 0.000 0.861 115 R HN 0.599 nan 8.270 nan 0.000 0.440 116 Q N 1.182 120.800 119.800 -0.304 0.000 2.291 116 Q HA -0.153 4.190 4.340 0.004 0.000 0.206 116 Q C 1.562 177.509 176.000 -0.088 0.000 0.976 116 Q CA 1.513 57.230 55.803 -0.144 0.000 0.875 116 Q CB -0.178 28.500 28.738 -0.100 0.000 0.927 116 Q HN 0.441 nan 8.270 nan 0.000 0.450 117 L N 0.888 122.049 121.223 -0.104 0.000 2.591 117 L HA 0.184 4.526 4.340 0.004 0.000 0.228 117 L C 0.960 177.826 176.870 -0.006 0.000 1.133 117 L CA -0.030 54.781 54.840 -0.049 0.000 0.880 117 L CB 0.274 42.301 42.059 -0.053 0.000 1.033 117 L HN 0.009 nan 8.230 nan 0.000 0.450 118 S N -0.618 115.084 115.700 0.004 0.000 2.438 118 S HA 0.174 4.646 4.470 0.004 0.000 0.316 118 S C 1.170 175.839 174.600 0.115 0.000 1.084 118 S CA -0.487 57.765 58.200 0.086 0.000 1.107 118 S CB 1.214 64.516 63.200 0.170 0.000 0.981 118 S HN 0.294 nan 8.310 nan 0.000 0.466 119 S N 3.022 118.778 115.700 0.094 0.000 2.481 119 S HA -0.082 4.391 4.470 0.004 0.000 0.231 119 S C 1.460 176.121 174.600 0.102 0.000 0.996 119 S CA 1.060 59.312 58.200 0.086 0.000 0.942 119 S CB -0.660 62.574 63.200 0.057 0.000 0.768 119 S HN 0.834 nan 8.310 nan 0.000 0.520 120 T N -2.398 112.232 114.554 0.126 0.000 3.060 120 T HA 0.198 4.551 4.350 0.004 0.000 0.249 120 T C 0.349 175.142 174.700 0.156 0.000 1.079 120 T CA -0.517 61.653 62.100 0.116 0.000 1.013 120 T CB -0.733 68.197 68.868 0.104 0.000 0.975 120 T HN 0.441 nan 8.240 nan 0.000 0.518 121 Y N 3.318 123.671 120.300 0.088 0.000 2.620 121 Y HA 0.338 4.890 4.550 0.003 0.000 0.330 121 Y C 0.462 176.403 175.900 0.069 0.000 1.186 121 Y CA -0.994 57.167 58.100 0.103 0.000 1.467 121 Y CB 0.443 38.957 38.460 0.090 0.000 1.262 121 Y HN 0.016 nan 8.280 nan 0.000 0.550 122 R N 5.848 125.978 120.500 -0.617 0.000 2.439 122 R HA 0.180 4.523 4.340 0.004 0.000 0.310 122 R C -1.567 174.211 176.300 -0.870 0.000 0.955 122 R CA -0.725 55.020 56.100 -0.592 0.000 0.853 122 R CB 0.869 31.030 30.300 -0.231 0.000 1.171 122 R HN 0.872 nan 8.270 nan 0.000 0.449 123 D N 3.979 123.914 120.400 -0.776 0.000 2.390 123 D HA 0.046 4.688 4.640 0.004 0.000 0.249 123 D C 0.839 177.054 176.300 -0.141 0.000 1.144 123 D CA -0.054 53.738 54.000 -0.347 0.000 0.880 123 D CB 1.008 41.773 40.800 -0.057 0.000 1.182 123 D HN 0.588 nan 8.370 nan 0.000 0.451 124 L N 3.556 124.750 121.223 -0.049 0.000 2.592 124 L HA 0.223 4.566 4.340 0.004 0.000 0.227 124 L C 0.884 177.764 176.870 0.017 0.000 1.127 124 L CA -0.161 54.674 54.840 -0.010 0.000 0.884 124 L CB -0.176 41.894 42.059 0.018 0.000 1.065 124 L HN 0.498 nan 8.230 nan 0.000 0.457 125 R N 0.759 121.278 120.500 0.031 0.000 3.336 125 R HA -0.196 4.146 4.340 0.004 0.000 0.260 125 R C -0.324 176.002 176.300 0.043 0.000 1.032 125 R CA 0.429 56.552 56.100 0.039 0.000 0.693 125 R CB -1.478 28.836 30.300 0.024 0.000 1.134 125 R HN 0.123 nan 8.270 nan 0.000 0.433 126 K N -0.232 120.202 120.400 0.058 0.000 2.561 126 K HA 0.434 4.757 4.320 0.004 0.000 0.254 126 K C -0.293 176.355 176.600 0.080 0.000 0.942 126 K CA 0.046 56.369 56.287 0.059 0.000 0.818 126 K CB 1.832 34.364 32.500 0.054 0.000 1.306 126 K HN 0.174 nan 8.250 nan 0.000 0.435 127 G N 1.212 110.058 108.800 0.077 0.000 2.504 127 G HA2 0.606 4.569 3.960 0.004 0.000 0.288 127 G HA3 0.606 4.569 3.960 0.004 0.000 0.288 127 G C -1.228 173.738 174.900 0.111 0.000 1.182 127 G CA -0.446 44.713 45.100 0.099 0.000 0.894 127 G HN 0.563 nan 8.290 nan 0.000 0.521 128 V N 0.457 120.463 119.914 0.153 0.000 2.932 128 V HA 0.664 4.787 4.120 0.004 0.000 0.307 128 V C -2.055 174.120 176.094 0.134 0.000 1.147 128 V CA -0.972 61.411 62.300 0.138 0.000 0.951 128 V CB 1.886 33.810 31.823 0.169 0.000 1.031 128 V HN 0.849 nan 8.190 nan 0.000 0.426 129 Y N 5.503 125.709 120.300 -0.157 0.000 2.376 129 Y HA 0.811 5.364 4.550 0.004 0.000 0.340 129 Y C -1.223 174.326 175.900 -0.584 0.000 0.965 129 Y CA -0.752 57.162 58.100 -0.311 0.000 1.078 129 Y CB 2.143 40.487 38.460 -0.194 0.000 1.193 129 Y HN 0.469 nan 8.280 nan 0.000 0.452 130 V N 9.009 127.929 119.914 -1.657 0.000 2.482 130 V HA 0.477 4.600 4.120 0.004 0.000 0.295 130 V C -2.569 172.451 176.094 -1.790 0.000 1.026 130 V CA -1.613 59.650 62.300 -1.728 0.000 0.856 130 V CB 1.885 32.522 31.823 -1.977 0.000 1.001 130 V HN 0.696 nan 8.190 nan 0.000 0.424 131 P HA 0.533 nan 4.420 nan 0.000 0.303 131 P C -1.614 175.282 177.300 -0.673 0.000 1.350 131 P CA -0.507 62.082 63.100 -0.853 0.000 0.880 131 P CB 1.330 32.739 31.700 -0.486 0.000 1.018 132 Y N -0.259 119.903 120.300 -0.229 0.000 2.596 132 Y HA 0.272 4.825 4.550 0.004 0.000 0.326 132 Y C 2.408 178.283 175.900 -0.042 0.000 1.167 132 Y CA -0.210 57.833 58.100 -0.096 0.000 1.246 132 Y CB 0.179 38.631 38.460 -0.013 0.000 1.347 132 Y HN 0.317 nan 8.280 nan 0.000 0.515 133 T N -2.436 112.223 114.554 0.176 0.000 2.833 133 T HA -0.187 4.165 4.350 0.004 0.000 0.269 133 T C 0.471 175.232 174.700 0.102 0.000 1.054 133 T CA 1.124 63.279 62.100 0.091 0.000 1.135 133 T CB -0.094 68.805 68.868 0.051 0.000 0.869 133 T HN 0.575 nan 8.240 nan 0.000 0.466 134 Q N 0.703 120.593 119.800 0.150 0.000 2.310 134 Q HA 0.496 4.838 4.340 0.004 0.000 0.270 134 Q C -0.154 175.990 176.000 0.240 0.000 1.025 134 Q CA -0.140 55.752 55.803 0.148 0.000 0.772 134 Q CB 1.277 30.078 28.738 0.105 0.000 1.253 134 Q HN 0.655 nan 8.270 nan 0.000 0.450 135 G N 2.891 111.828 108.800 0.228 0.000 2.758 135 G HA2 -0.185 3.778 3.960 0.004 0.000 0.686 135 G HA3 -0.185 3.778 3.960 0.004 0.000 0.686 135 G C -1.367 173.679 174.900 0.244 0.000 1.389 135 G CA -0.180 45.100 45.100 0.301 0.000 0.845 135 G HN 0.821 nan 8.290 nan 0.000 0.572 136 K N -0.844 119.639 120.400 0.139 0.000 2.575 136 K HA 0.781 5.104 4.320 0.004 0.000 0.279 136 K C -0.582 175.952 176.600 -0.110 0.000 0.969 136 K CA -0.978 55.209 56.287 -0.167 0.000 0.868 136 K CB 1.914 34.318 32.500 -0.160 0.000 1.457 136 K HN 1.629 nan 8.250 nan 0.000 0.426 137 W N 0.586 121.690 121.300 -0.327 0.000 3.075 137 W HA 0.521 5.184 4.660 0.005 0.000 0.334 137 W C -1.610 174.839 176.519 -0.118 0.000 1.243 137 W CA -0.766 56.441 57.345 -0.229 0.000 1.170 137 W CB 1.090 30.305 29.460 -0.407 0.000 1.452 137 W HN 0.879 nan 8.180 nan 0.000 0.572 138 E N 1.322 121.804 120.200 0.470 0.000 2.343 138 E HA 0.852 5.205 4.350 0.004 0.000 0.270 138 E C -0.516 176.348 176.600 0.440 0.000 0.895 138 E CA -0.886 55.776 56.400 0.436 0.000 0.767 138 E CB 2.729 32.601 29.700 0.288 0.000 1.248 138 E HN 0.794 nan 8.360 nan 0.000 0.440 139 G N 0.654 109.688 108.800 0.391 0.000 2.619 139 G HA2 0.384 4.347 3.960 0.004 0.000 0.305 139 G HA3 0.384 4.347 3.960 0.004 0.000 0.305 139 G C -1.666 173.349 174.900 0.191 0.000 1.330 139 G CA -0.793 44.448 45.100 0.235 0.000 0.789 139 G HN 0.526 nan 8.290 nan 0.000 0.487 140 E N -0.172 120.112 120.200 0.140 0.000 2.158 140 E HA 0.606 4.959 4.350 0.004 0.000 0.271 140 E C -0.397 176.298 176.600 0.158 0.000 0.911 140 E CA -0.589 55.894 56.400 0.139 0.000 0.767 140 E CB 1.257 31.033 29.700 0.126 0.000 1.120 140 E HN 0.418 nan 8.360 nan 0.000 0.405 141 L N 3.495 124.808 121.223 0.150 0.000 2.397 141 L HA 0.692 5.034 4.340 0.004 0.000 0.271 141 L C 0.816 177.776 176.870 0.150 0.000 1.148 141 L CA 0.162 55.089 54.840 0.145 0.000 0.825 141 L CB 1.047 43.177 42.059 0.118 0.000 1.117 141 L HN 0.729 nan 8.230 nan 0.000 0.456 142 G N 0.474 109.371 108.800 0.161 0.000 2.606 142 G HA2 0.620 4.582 3.960 0.004 0.000 0.300 142 G HA3 0.620 4.582 3.960 0.004 0.000 0.300 142 G C -1.242 173.717 174.900 0.099 0.000 1.360 142 G CA -0.141 45.017 45.100 0.098 0.000 0.783 142 G HN 0.560 nan 8.290 nan 0.000 0.484 143 T N -2.038 112.533 114.554 0.028 0.000 2.916 143 T HA 0.771 5.124 4.350 0.004 0.000 0.292 143 T C -1.456 173.325 174.700 0.135 0.000 1.055 143 T CA -0.612 61.542 62.100 0.091 0.000 1.009 143 T CB 2.888 71.785 68.868 0.048 0.000 1.118 143 T HN 0.636 nan 8.240 nan 0.000 0.497 144 D N -0.155 120.348 120.400 0.172 0.000 2.692 144 D HA 0.329 4.971 4.640 0.004 0.000 0.290 144 D C -1.021 175.371 176.300 0.154 0.000 1.281 144 D CA -0.655 53.461 54.000 0.193 0.000 0.804 144 D CB 1.706 42.685 40.800 0.299 0.000 1.331 144 D HN 0.688 nan 8.370 nan 0.000 0.432 145 L N 0.978 122.282 121.223 0.135 0.000 2.349 145 L HA 0.521 4.864 4.340 0.004 0.000 0.275 145 L C -0.193 176.748 176.870 0.118 0.000 1.115 145 L CA -0.564 54.340 54.840 0.107 0.000 0.820 145 L CB 1.136 43.245 42.059 0.082 0.000 1.135 145 L HN 0.081 nan 8.230 nan 0.000 0.445 146 V N 2.200 122.192 119.914 0.130 0.000 2.709 146 V HA 0.527 4.650 4.120 0.004 0.000 0.308 146 V C -0.331 175.830 176.094 0.110 0.000 1.062 146 V CA -0.411 61.972 62.300 0.140 0.000 0.901 146 V CB 2.175 34.137 31.823 0.231 0.000 1.003 146 V HN 0.857 nan 8.190 nan 0.000 0.425 147 S N 4.008 119.744 115.700 0.061 0.000 2.632 147 S HA 0.745 5.218 4.470 0.004 0.000 0.289 147 S C -0.794 173.811 174.600 0.008 0.000 1.115 147 S CA -0.603 57.622 58.200 0.041 0.000 0.889 147 S CB 2.056 65.269 63.200 0.022 0.000 1.116 147 S HN 0.556 nan 8.310 nan 0.000 0.486 148 I N 2.488 123.064 120.570 0.010 0.000 2.495 148 I HA 0.277 4.450 4.170 0.004 0.000 0.277 148 I C -2.147 173.959 176.117 -0.018 0.000 1.045 148 I CA -2.188 59.110 61.300 -0.002 0.000 1.135 148 I CB 1.848 39.856 38.000 0.013 0.000 1.241 148 I HN 0.362 nan 8.210 nan 0.000 0.469 149 P HA -0.171 nan 4.420 nan 0.000 0.216 149 P C 0.750 177.851 177.300 -0.332 0.000 1.150 149 P CA 1.584 64.558 63.100 -0.209 0.000 0.843 149 P CB 0.062 31.597 31.700 -0.275 0.000 0.787 150 H N -1.817 117.270 119.070 0.029 0.000 2.503 150 H HA 0.443 5.003 4.556 0.007 0.000 0.296 150 H C 1.090 176.439 175.328 0.035 0.000 1.097 150 H CA 0.080 56.147 56.048 0.031 0.000 1.055 150 H CB 0.122 29.902 29.762 0.030 0.000 1.580 150 H HN 0.108 nan 8.280 nan 0.000 0.546 151 G N 1.098 109.952 108.800 0.090 0.000 3.212 151 G HA2 0.343 4.305 3.960 0.004 0.000 0.188 151 G HA3 0.343 4.305 3.960 0.004 0.000 0.188 151 G C -2.581 172.358 174.900 0.065 0.000 1.254 151 G CA -1.436 43.715 45.100 0.085 0.000 0.957 151 G HN -0.075 nan 8.290 nan 0.000 0.596 152 P HA 0.168 nan 4.420 nan 0.000 0.268 152 P C -0.722 176.593 177.300 0.026 0.000 1.205 152 P CA -0.030 63.098 63.100 0.048 0.000 0.771 152 P CB 0.556 32.282 31.700 0.043 0.000 0.858 153 Q N 1.656 121.466 119.800 0.018 0.000 3.027 153 Q HA 0.262 4.604 4.340 0.004 0.000 0.260 153 Q C 0.003 176.002 176.000 -0.001 0.000 1.379 153 Q CA -0.134 55.671 55.803 0.004 0.000 1.038 153 Q CB -0.289 28.452 28.738 0.005 0.000 1.578 153 Q HN 0.329 nan 8.270 nan 0.000 0.571 154 V N -2.225 117.687 119.914 -0.004 0.000 3.078 154 V HA 0.814 4.936 4.120 0.004 0.000 0.311 154 V C -0.319 175.771 176.094 -0.008 0.000 1.138 154 V CA -0.801 61.488 62.300 -0.018 0.000 1.007 154 V CB 2.460 34.258 31.823 -0.042 0.000 1.045 154 V HN 0.191 nan 8.190 nan 0.000 0.432 155 T N 2.330 116.874 114.554 -0.016 0.000 2.848 155 T HA 0.772 5.125 4.350 0.004 0.000 0.285 155 T C -0.489 174.200 174.700 -0.017 0.000 0.995 155 T CA -0.364 61.737 62.100 0.002 0.000 0.970 155 T CB 1.477 70.351 68.868 0.009 0.000 0.976 155 T HN 1.553 nan 8.240 nan 0.000 0.441 156 V N 1.106 121.020 119.914 0.000 0.000 2.962 156 V HA 0.735 4.858 4.120 0.004 0.000 0.313 156 V C -0.407 175.697 176.094 0.016 0.000 1.099 156 V CA -1.514 60.762 62.300 -0.040 0.000 0.971 156 V CB 1.962 33.696 31.823 -0.148 0.000 1.028 156 V HN 0.838 nan 8.190 nan 0.000 0.430 157 R N 2.028 122.527 120.500 -0.001 0.000 2.265 157 R HA 0.790 5.133 4.340 0.004 0.000 0.314 157 R C -0.290 176.037 176.300 0.045 0.000 1.053 157 R CA 0.403 56.526 56.100 0.038 0.000 0.931 157 R CB 0.994 31.307 30.300 0.022 0.000 1.024 157 R HN 1.276 nan 8.270 nan 0.000 0.457 158 A N 4.025 126.920 122.820 0.125 0.000 2.515 158 A HA 0.408 4.731 4.320 0.004 0.000 0.296 158 A C -1.155 176.560 177.584 0.218 0.000 1.094 158 A CA -1.073 51.070 52.037 0.176 0.000 0.718 158 A CB 1.362 20.560 19.000 0.330 0.000 1.307 158 A HN 0.777 nan 8.150 nan 0.000 0.408 159 N N 0.463 119.291 118.700 0.213 0.000 2.458 159 N HA 0.348 5.090 4.740 0.004 0.000 0.258 159 N C -0.811 174.863 175.510 0.274 0.000 1.219 159 N CA 0.764 53.937 53.050 0.206 0.000 0.902 159 N CB 0.434 39.027 38.487 0.176 0.000 1.076 159 N HN 0.524 nan 8.380 nan 0.000 0.455 160 I N 0.687 121.355 120.570 0.163 0.000 2.569 160 I HA 0.326 4.498 4.170 0.004 0.000 0.290 160 I C -0.368 175.753 176.117 0.007 0.000 1.088 160 I CA -1.053 60.240 61.300 -0.012 0.000 1.047 160 I CB 1.999 39.932 38.000 -0.111 0.000 1.237 160 I HN 0.355 nan 8.210 nan 0.000 0.421 161 A N 4.777 127.540 122.820 -0.094 0.000 2.269 161 A HA 0.771 5.094 4.320 0.004 0.000 0.302 161 A C 0.188 177.664 177.584 -0.180 0.000 1.266 161 A CA -0.428 51.573 52.037 -0.060 0.000 0.894 161 A CB 0.573 19.554 19.000 -0.032 0.000 1.147 161 A HN 0.810 nan 8.150 nan 0.000 0.537 162 A N 4.046 126.857 122.820 -0.015 0.000 2.343 162 A HA 0.538 4.861 4.320 0.004 0.000 0.305 162 A C 0.069 177.623 177.584 -0.050 0.000 1.308 162 A CA -0.329 51.717 52.037 0.016 0.000 0.949 162 A CB -0.458 18.601 19.000 0.097 0.000 1.148 162 A HN 0.770 nan 8.150 nan 0.000 0.545 163 I N 3.455 123.939 120.570 -0.143 0.000 2.505 163 I HA 0.042 4.214 4.170 0.004 0.000 0.287 163 I C 1.585 177.716 176.117 0.025 0.000 1.104 163 I CA 0.339 61.568 61.300 -0.118 0.000 1.387 163 I CB 1.011 38.885 38.000 -0.209 0.000 1.404 163 I HN 0.837 nan 8.210 nan 0.000 0.528 164 T N 1.035 115.631 114.554 0.069 0.000 2.990 164 T HA 0.188 4.541 4.350 0.004 0.000 0.249 164 T C 0.404 175.157 174.700 0.088 0.000 1.039 164 T CA -0.140 61.991 62.100 0.052 0.000 1.036 164 T CB 0.370 69.264 68.868 0.042 0.000 0.994 164 T HN 0.622 nan 8.240 nan 0.000 0.489 165 E N 0.718 121.007 120.200 0.148 0.000 2.366 165 E HA 0.555 4.908 4.350 0.004 0.000 0.278 165 E C -1.526 175.212 176.600 0.230 0.000 0.923 165 E CA -0.728 55.774 56.400 0.170 0.000 0.761 165 E CB 2.065 31.845 29.700 0.132 0.000 1.231 165 E HN 0.342 nan 8.360 nan 0.000 0.443 166 S N 2.276 118.121 115.700 0.243 0.000 2.596 166 S HA 0.559 5.032 4.470 0.004 0.000 0.270 166 S C -1.630 173.107 174.600 0.228 0.000 1.155 166 S CA -1.017 57.328 58.200 0.240 0.000 0.827 166 S CB 1.807 65.133 63.200 0.210 0.000 1.130 166 S HN 0.455 nan 8.310 nan 0.000 0.467 167 D N 0.359 120.886 120.400 0.210 0.000 2.602 167 D HA 0.380 5.023 4.640 0.004 0.000 0.245 167 D C -0.857 175.571 176.300 0.212 0.000 1.325 167 D CA -0.370 53.745 54.000 0.192 0.000 0.952 167 D CB 0.743 41.633 40.800 0.149 0.000 1.317 167 D HN 0.729 nan 8.370 nan 0.000 0.577 168 K N 2.100 122.633 120.400 0.223 0.000 3.069 168 K HA -0.255 4.068 4.320 0.004 0.000 0.267 168 K C 0.139 176.891 176.600 0.253 0.000 1.082 168 K CA 0.558 56.977 56.287 0.220 0.000 0.782 168 K CB -1.326 31.278 32.500 0.173 0.000 1.230 168 K HN 0.415 nan 8.250 nan 0.000 0.488 169 F N 0.256 120.237 119.950 0.052 0.000 2.387 169 F HA 0.268 4.797 4.527 0.004 0.000 0.278 169 F C 0.705 176.474 175.800 -0.053 0.000 1.010 169 F CA -0.004 57.979 58.000 -0.028 0.000 1.236 169 F CB 0.227 39.129 39.000 -0.163 0.000 1.137 169 F HN -0.044 nan 8.300 nan 0.000 0.604 170 F N 2.029 121.903 119.950 -0.126 0.000 2.518 170 F HA 0.239 4.769 4.527 0.004 0.000 0.359 170 F C 0.121 175.812 175.800 -0.181 0.000 1.118 170 F CA -0.008 57.730 58.000 -0.437 0.000 1.287 170 F CB 0.213 38.924 39.000 -0.481 0.000 1.132 170 F HN -0.234 nan 8.300 nan 0.000 0.587 171 I N 2.100 122.493 120.570 -0.295 0.000 2.404 171 I HA 0.157 4.330 4.170 0.004 0.000 0.293 171 I C -0.175 175.611 176.117 -0.551 0.000 0.992 171 I CA -0.899 60.217 61.300 -0.307 0.000 1.149 171 I CB 1.749 39.556 38.000 -0.322 0.000 1.315 171 I HN 0.556 nan 8.210 nan 0.000 0.446 172 Q N 4.685 123.889 119.800 -0.993 0.000 2.255 172 Q HA 0.169 4.512 4.340 0.004 0.000 0.280 172 Q C 0.811 176.474 176.000 -0.562 0.000 1.068 172 Q CA 0.703 55.786 55.803 -1.200 0.000 0.911 172 Q CB 0.542 28.451 28.738 -1.382 0.000 1.157 172 Q HN 0.949 nan 8.270 nan 0.000 0.380 173 G N 3.187 111.732 108.800 -0.424 0.000 2.372 173 G HA2 -0.286 3.677 3.960 0.004 0.000 0.297 173 G HA3 -0.286 3.677 3.960 0.004 0.000 0.297 173 G C 0.429 175.182 174.900 -0.245 0.000 1.005 173 G CA 0.600 45.552 45.100 -0.247 0.000 1.173 173 G HN 0.841 nan 8.290 nan 0.000 0.511 174 S N -0.599 114.871 115.700 -0.383 0.000 2.506 174 S HA 0.119 4.591 4.470 0.004 0.000 0.219 174 S C 1.426 175.847 174.600 -0.299 0.000 1.031 174 S CA 0.953 58.926 58.200 -0.378 0.000 0.911 174 S CB 0.075 62.799 63.200 -0.793 0.000 0.812 174 S HN 0.994 nan 8.310 nan 0.000 0.497 175 N N 1.131 119.625 118.700 -0.343 0.000 2.878 175 N HA -0.094 4.649 4.740 0.004 0.000 0.247 175 N C -0.491 174.713 175.510 -0.510 0.000 1.021 175 N CA 1.520 54.401 53.050 -0.282 0.000 0.873 175 N CB -1.849 36.560 38.487 -0.130 0.000 1.128 175 N HN 0.884 nan 8.380 nan 0.000 0.571 176 W N -0.109 120.901 121.300 -0.483 0.000 2.706 176 W HA 0.680 5.342 4.660 0.004 0.000 0.346 176 W C 0.115 176.519 176.519 -0.193 0.000 1.071 176 W CA -0.576 56.526 57.345 -0.405 0.000 1.206 176 W CB 0.559 29.820 29.460 -0.332 0.000 1.413 176 W HN -0.184 nan 8.180 nan 0.000 0.542 177 E N 1.177 121.533 120.200 0.260 0.000 2.676 177 E HA 0.365 4.718 4.350 0.004 0.000 0.222 177 E C 0.452 177.291 176.600 0.398 0.000 0.968 177 E CA -0.004 56.483 56.400 0.145 0.000 1.090 177 E CB 1.479 31.177 29.700 -0.003 0.000 1.066 177 E HN 0.671 nan 8.360 nan 0.000 0.496 178 G N 0.118 109.238 108.800 0.533 0.000 2.548 178 G HA2 0.602 4.564 3.960 0.004 0.000 0.301 178 G HA3 0.602 4.564 3.960 0.004 0.000 0.301 178 G C -1.831 173.198 174.900 0.216 0.000 1.349 178 G CA -0.691 44.627 45.100 0.362 0.000 0.792 178 G HN 0.054 nan 8.290 nan 0.000 0.481 179 I N -0.476 120.189 120.570 0.160 0.000 2.656 179 I HA 0.652 4.825 4.170 0.004 0.000 0.292 179 I C -1.732 174.510 176.117 0.208 0.000 1.144 179 I CA -1.165 60.186 61.300 0.085 0.000 1.038 179 I CB 2.157 40.260 38.000 0.171 0.000 1.244 179 I HN 0.494 nan 8.210 nan 0.000 0.420 180 L N 7.728 129.002 121.223 0.086 0.000 2.301 180 L HA 0.646 4.988 4.340 0.004 0.000 0.278 180 L C -0.002 176.868 176.870 0.000 0.000 1.022 180 L CA -0.058 54.801 54.840 0.032 0.000 0.854 180 L CB 1.002 42.924 42.059 -0.229 0.000 1.226 180 L HN 0.635 nan 8.230 nan 0.000 0.429 181 G N 5.140 114.003 108.800 0.105 0.000 2.372 181 G HA2 0.354 4.316 3.960 0.004 0.000 0.286 181 G HA3 0.354 4.316 3.960 0.004 0.000 0.286 181 G C 0.466 175.385 174.900 0.031 0.000 1.153 181 G CA -0.353 44.798 45.100 0.085 0.000 0.985 181 G HN 0.735 nan 8.290 nan 0.000 0.429 182 L N 1.992 123.190 121.223 -0.042 0.000 2.607 182 L HA 0.253 4.596 4.340 0.004 0.000 0.228 182 L C 1.897 178.774 176.870 0.012 0.000 1.123 182 L CA -0.130 54.647 54.840 -0.104 0.000 0.890 182 L CB -0.057 41.751 42.059 -0.419 0.000 1.103 182 L HN 0.582 nan 8.230 nan 0.000 0.468 183 A N -0.913 121.894 122.820 -0.023 0.000 2.275 183 A HA 0.408 4.731 4.320 0.004 0.000 0.282 183 A C -0.638 176.755 177.584 -0.317 0.000 1.275 183 A CA -0.170 51.681 52.037 -0.309 0.000 0.842 183 A CB 0.059 18.931 19.000 -0.214 0.000 1.280 183 A HN 0.088 nan 8.150 nan 0.000 0.508 184 Y N -1.703 118.493 120.300 -0.173 0.000 2.326 184 Y HA 0.417 4.970 4.550 0.005 0.000 0.324 184 Y C 1.674 177.562 175.900 -0.020 0.000 1.291 184 Y CA 0.243 58.309 58.100 -0.056 0.000 1.348 184 Y CB 0.874 39.303 38.460 -0.052 0.000 1.294 184 Y HN 0.663 nan 8.280 nan 0.000 0.525 185 A N 0.471 123.411 122.820 0.201 0.000 1.978 185 A HA -0.237 4.085 4.320 0.004 0.000 0.220 185 A C 1.972 179.611 177.584 0.091 0.000 1.170 185 A CA 1.902 54.011 52.037 0.119 0.000 0.636 185 A CB -0.816 18.249 19.000 0.109 0.000 0.810 185 A HN 0.961 nan 8.150 nan 0.000 0.448 186 E N 0.125 120.394 120.200 0.115 0.000 2.219 186 E HA -0.201 4.151 4.350 0.004 0.000 0.198 186 E C 1.497 178.148 176.600 0.086 0.000 0.998 186 E CA 1.582 58.043 56.400 0.103 0.000 0.818 186 E CB -0.273 29.511 29.700 0.140 0.000 0.741 186 E HN 0.853 nan 8.360 nan 0.000 0.477 187 I N -2.906 117.676 120.570 0.019 0.000 3.941 187 I HA 0.412 4.585 4.170 0.004 0.000 0.335 187 I C 0.477 176.546 176.117 -0.080 0.000 1.402 187 I CA -0.590 60.657 61.300 -0.088 0.000 1.112 187 I CB 0.478 38.248 38.000 -0.384 0.000 1.043 187 I HN -0.090 nan 8.210 nan 0.000 0.395 188 A N 2.109 124.918 122.820 -0.019 0.000 2.445 188 A HA 0.539 4.862 4.320 0.004 0.000 0.242 188 A C 0.114 177.687 177.584 -0.019 0.000 1.075 188 A CA -0.232 51.804 52.037 -0.002 0.000 0.777 188 A CB 0.344 19.372 19.000 0.046 0.000 1.013 188 A HN 0.361 nan 8.150 nan 0.000 0.493 189 R N 1.848 122.324 120.500 -0.039 0.000 2.532 189 R HA 0.368 4.711 4.340 0.004 0.000 0.295 189 R C -2.291 174.013 176.300 0.006 0.000 0.968 189 R CA -2.197 53.872 56.100 -0.052 0.000 0.916 189 R CB 0.673 30.878 30.300 -0.159 0.000 1.124 189 R HN 0.415 nan 8.270 nan 0.000 0.463 190 P HA -0.063 nan 4.420 nan 0.000 0.222 190 P C -0.587 176.718 177.300 0.009 0.000 1.153 190 P CA 1.087 64.193 63.100 0.009 0.000 0.798 190 P CB 0.383 32.099 31.700 0.027 0.000 0.796 191 D N -3.394 117.017 120.400 0.018 0.000 2.779 191 D HA 0.045 4.688 4.640 0.004 0.000 0.331 191 D C -0.326 175.992 176.300 0.030 0.000 1.331 191 D CA -0.639 53.373 54.000 0.021 0.000 0.866 191 D CB -0.476 40.337 40.800 0.021 0.000 1.409 191 D HN -0.245 nan 8.370 nan 0.000 0.486 192 D N -0.937 119.483 120.400 0.033 0.000 2.378 192 D HA -0.083 4.560 4.640 0.004 0.000 0.227 192 D C 1.177 177.503 176.300 0.044 0.000 1.012 192 D CA 0.944 54.970 54.000 0.042 0.000 0.905 192 D CB -0.445 40.379 40.800 0.041 0.000 0.895 192 D HN 0.288 nan 8.370 nan 0.000 0.532 193 S N -0.700 115.022 115.700 0.038 0.000 2.562 193 S HA 0.004 4.477 4.470 0.004 0.000 0.221 193 S C 0.815 175.443 174.600 0.046 0.000 0.975 193 S CA -0.576 57.647 58.200 0.038 0.000 0.918 193 S CB -0.440 62.778 63.200 0.030 0.000 0.772 193 S HN 0.216 nan 8.310 nan 0.000 0.531 194 L N 3.263 124.519 121.223 0.055 0.000 2.334 194 L HA 0.367 4.709 4.340 0.004 0.000 0.286 194 L C 0.190 177.108 176.870 0.081 0.000 1.108 194 L CA -0.212 54.670 54.840 0.070 0.000 0.875 194 L CB 0.144 42.251 42.059 0.079 0.000 1.246 194 L HN 0.260 nan 8.230 nan 0.000 0.439 195 E N 6.352 126.597 120.200 0.075 0.000 2.493 195 E HA 0.082 4.435 4.350 0.004 0.000 0.255 195 E C -2.146 174.515 176.600 0.100 0.000 0.999 195 E CA -1.373 55.071 56.400 0.074 0.000 0.934 195 E CB 0.583 30.312 29.700 0.048 0.000 0.940 195 E HN 0.420 nan 8.360 nan 0.000 0.473 196 P HA -0.024 nan 4.420 nan 0.000 0.272 196 P C -0.039 177.346 177.300 0.141 0.000 1.230 196 P CA -0.202 62.988 63.100 0.149 0.000 0.788 196 P CB 0.386 32.167 31.700 0.133 0.000 0.949 197 F N 1.568 121.546 119.950 0.047 0.000 2.091 197 F HA -0.238 4.290 4.527 0.003 0.000 0.299 197 F C 1.967 177.748 175.800 -0.031 0.000 1.103 197 F CA 1.565 59.544 58.000 -0.036 0.000 1.228 197 F CB -0.686 38.194 39.000 -0.200 0.000 0.984 197 F HN 0.199 nan 8.300 nan 0.000 0.477 198 F N 1.403 121.304 119.950 -0.081 0.000 2.171 198 F HA -0.149 4.382 4.527 0.006 0.000 0.300 198 F C 1.978 177.673 175.800 -0.176 0.000 1.090 198 F CA 2.136 60.038 58.000 -0.164 0.000 1.293 198 F CB -0.722 38.272 39.000 -0.011 0.000 1.013 198 F HN 0.024 nan 8.300 nan 0.000 0.486 199 D N -0.937 119.473 120.400 0.017 0.000 2.117 199 D HA -0.181 4.462 4.640 0.004 0.000 0.197 199 D C 2.364 178.568 176.300 -0.160 0.000 0.987 199 D CA 1.734 55.725 54.000 -0.016 0.000 0.829 199 D CB -0.197 40.640 40.800 0.062 0.000 0.961 199 D HN 0.164 nan 8.370 nan 0.000 0.460 200 S N 0.134 115.692 115.700 -0.236 0.000 2.368 200 S HA -0.113 4.360 4.470 0.004 0.000 0.224 200 S C 1.772 176.131 174.600 -0.402 0.000 1.029 200 S CA 0.337 58.373 58.200 -0.274 0.000 0.988 200 S CB -0.256 62.791 63.200 -0.255 0.000 0.838 200 S HN 0.180 nan 8.310 nan 0.000 0.462 201 L N 2.022 122.844 121.223 -0.668 0.000 2.017 201 L HA -0.048 4.294 4.340 0.004 0.000 0.208 201 L C 2.183 178.764 176.870 -0.482 0.000 1.073 201 L CA 1.656 56.084 54.840 -0.688 0.000 0.745 201 L CB -0.745 40.725 42.059 -0.980 0.000 0.894 201 L HN 0.130 nan 8.230 nan 0.000 0.432 202 V N -0.321 119.300 119.914 -0.489 0.000 2.343 202 V HA -0.285 3.838 4.120 0.004 0.000 0.247 202 V C 2.610 178.601 176.094 -0.172 0.000 1.051 202 V CA 2.028 64.152 62.300 -0.293 0.000 1.036 202 V CB -0.677 31.025 31.823 -0.202 0.000 0.654 202 V HN 0.451 nan 8.190 nan 0.000 0.451 203 K N -0.418 119.886 120.400 -0.159 0.000 2.097 203 K HA -0.173 4.150 4.320 0.004 0.000 0.206 203 K C 2.153 178.680 176.600 -0.121 0.000 1.049 203 K CA 1.441 57.666 56.287 -0.103 0.000 0.933 203 K CB -0.108 32.342 32.500 -0.083 0.000 0.717 203 K HN 0.537 nan 8.250 nan 0.000 0.442 204 Q N -0.175 119.524 119.800 -0.167 0.000 2.402 204 Q HA -0.004 4.339 4.340 0.004 0.000 0.206 204 Q C 0.614 176.489 176.000 -0.208 0.000 0.919 204 Q CA 0.611 56.315 55.803 -0.164 0.000 0.923 204 Q CB 0.883 29.527 28.738 -0.157 0.000 1.048 204 Q HN 0.309 nan 8.270 nan 0.000 0.515 205 T N -4.125 110.291 114.554 -0.231 0.000 2.773 205 T HA 0.270 4.622 4.350 0.004 0.000 0.278 205 T C 0.021 174.564 174.700 -0.262 0.000 1.011 205 T CA -0.755 61.179 62.100 -0.276 0.000 1.014 205 T CB 0.858 69.610 68.868 -0.194 0.000 1.293 205 T HN 0.086 nan 8.240 nan 0.000 0.554 206 H N -0.972 118.069 119.070 -0.049 0.000 2.538 206 H HA 0.439 4.997 4.556 0.004 0.000 0.286 206 H C 0.185 175.498 175.328 -0.026 0.000 1.035 206 H CA -0.499 55.530 56.048 -0.031 0.000 1.169 206 H CB 0.087 29.840 29.762 -0.014 0.000 1.417 206 H HN 0.198 nan 8.280 nan 0.000 0.567 207 V N 3.287 123.215 119.914 0.023 0.000 2.529 207 V HA 0.009 4.131 4.120 0.004 0.000 0.292 207 V C -1.734 174.384 176.094 0.039 0.000 1.028 207 V CA -1.394 60.914 62.300 0.013 0.000 1.074 207 V CB 0.608 32.389 31.823 -0.072 0.000 0.958 207 V HN 0.213 nan 8.190 nan 0.000 0.481 208 P HA 0.054 nan 4.420 nan 0.000 0.269 208 P C -0.107 177.303 177.300 0.183 0.000 1.215 208 P CA -0.246 62.923 63.100 0.115 0.000 0.780 208 P CB 0.316 32.085 31.700 0.115 0.000 0.898 209 N N 2.461 121.279 118.700 0.197 0.000 3.178 209 N HA 0.212 4.954 4.740 0.004 0.000 0.300 209 N C -1.039 174.679 175.510 0.346 0.000 1.242 209 N CA 0.208 53.454 53.050 0.328 0.000 1.192 209 N CB -1.173 37.460 38.487 0.244 0.000 1.463 209 N HN 0.327 nan 8.380 nan 0.000 0.539 210 L N 1.682 123.150 121.223 0.410 0.000 2.591 210 L HA 0.598 4.941 4.340 0.004 0.000 0.257 210 L C -1.792 175.236 176.870 0.263 0.000 0.935 210 L CA -0.912 54.036 54.840 0.181 0.000 0.873 210 L CB 1.064 43.180 42.059 0.095 0.000 1.397 210 L HN 0.150 nan 8.230 nan 0.000 0.414 211 F N 1.342 121.266 119.950 -0.043 0.000 2.626 211 F HA 0.911 5.441 4.527 0.005 0.000 0.311 211 F C -0.996 174.768 175.800 -0.059 0.000 1.088 211 F CA -0.503 57.466 58.000 -0.052 0.000 0.949 211 F CB 1.729 40.610 39.000 -0.199 0.000 1.322 211 F HN 0.465 nan 8.300 nan 0.000 0.461 212 S N 1.741 117.507 115.700 0.111 0.000 2.570 212 S HA 0.852 5.325 4.470 0.004 0.000 0.286 212 S C -1.540 173.116 174.600 0.094 0.000 1.099 212 S CA -0.831 57.315 58.200 -0.089 0.000 0.913 212 S CB 1.906 64.874 63.200 -0.387 0.000 1.085 212 S HN 0.864 nan 8.310 nan 0.000 0.480 213 L N 1.838 123.070 121.223 0.015 0.000 2.356 213 L HA 0.548 4.891 4.340 0.004 0.000 0.277 213 L C -0.379 176.538 176.870 0.079 0.000 0.996 213 L CA -0.367 54.518 54.840 0.075 0.000 0.822 213 L CB 2.016 44.130 42.059 0.092 0.000 1.256 213 L HN 0.773 nan 8.230 nan 0.000 0.413 214 Q N 5.125 125.009 119.800 0.140 0.000 2.456 214 Q HA 0.473 4.815 4.340 0.004 0.000 0.252 214 Q C -1.628 174.340 176.000 -0.053 0.000 1.042 214 Q CA -0.535 55.352 55.803 0.140 0.000 0.766 214 Q CB 1.136 29.994 28.738 0.199 0.000 1.196 214 Q HN 0.618 nan 8.270 nan 0.000 0.504 215 L N 3.401 124.529 121.223 -0.158 0.000 2.275 215 L HA 0.525 4.868 4.340 0.004 0.000 0.288 215 L C -0.274 176.482 176.870 -0.190 0.000 1.046 215 L CA -0.705 53.867 54.840 -0.447 0.000 0.805 215 L CB 1.195 42.831 42.059 -0.705 0.000 1.193 215 L HN 0.663 nan 8.230 nan 0.000 0.426 231 V N -1.135 118.750 119.914 -0.048 0.000 3.156 231 V HA 1.111 5.234 4.120 0.004 0.000 0.311 231 V C 0.315 176.417 176.094 0.014 0.000 1.208 231 V CA -0.018 62.277 62.300 -0.009 0.000 1.063 231 V CB 1.165 32.968 31.823 -0.034 0.000 1.098 231 V HN 1.854 nan 8.190 nan 0.000 0.452 232 G N -1.890 106.983 108.800 0.122 0.000 2.782 232 G HA2 0.967 4.930 3.960 0.004 0.000 0.304 232 G HA3 0.967 4.930 3.960 0.004 0.000 0.304 232 G C -0.284 174.698 174.900 0.136 0.000 1.315 232 G CA 0.027 45.186 45.100 0.099 0.000 0.791 232 G HN 2.140 nan 8.290 nan 0.000 0.519 233 G N -1.702 107.120 108.800 0.038 0.000 2.351 233 G HA2 0.545 4.507 3.960 0.004 0.000 0.279 233 G HA3 0.545 4.507 3.960 0.004 0.000 0.279 233 G C -1.257 173.638 174.900 -0.009 0.000 1.297 233 G CA 0.415 45.510 45.100 -0.008 0.000 0.886 233 G HN 1.465 nan 8.290 nan 0.000 0.493 234 S N -0.342 115.359 115.700 0.002 0.000 2.547 234 S HA 0.690 5.163 4.470 0.004 0.000 0.281 234 S C -0.526 174.110 174.600 0.059 0.000 1.118 234 S CA -0.469 57.752 58.200 0.035 0.000 0.947 234 S CB 1.732 64.967 63.200 0.059 0.000 1.053 234 S HN 0.855 nan 8.310 nan 0.000 0.482 235 M N 4.544 124.180 119.600 0.059 0.000 2.114 235 M HA 0.513 4.996 4.480 0.004 0.000 0.332 235 M C -1.808 174.567 176.300 0.124 0.000 1.014 235 M CA -0.663 54.685 55.300 0.081 0.000 0.956 235 M CB 0.281 32.889 32.600 0.014 0.000 1.551 235 M HN 0.454 nan 8.290 nan 0.000 0.427 236 I N 6.961 127.640 120.570 0.181 0.000 2.307 236 I HA 0.358 4.531 4.170 0.004 0.000 0.289 236 I C -0.206 176.050 176.117 0.231 0.000 1.021 236 I CA -0.484 60.932 61.300 0.192 0.000 1.224 236 I CB 0.716 38.848 38.000 0.220 0.000 1.376 236 I HN 0.754 nan 8.210 nan 0.000 0.470 237 I N 5.028 125.732 120.570 0.223 0.000 2.353 237 I HA 0.416 4.589 4.170 0.004 0.000 0.293 237 I C 1.190 177.459 176.117 0.255 0.000 0.992 237 I CA 0.046 61.528 61.300 0.304 0.000 1.268 237 I CB 1.542 39.714 38.000 0.286 0.000 1.387 237 I HN 0.868 nan 8.210 nan 0.000 0.478 238 G N 4.092 113.076 108.800 0.306 0.000 2.175 238 G HA2 -0.130 3.833 3.960 0.004 0.000 0.244 238 G HA3 -0.130 3.833 3.960 0.004 0.000 0.244 238 G C 0.242 175.245 174.900 0.172 0.000 0.982 238 G CA -0.165 45.068 45.100 0.222 0.000 0.641 238 G HN 1.165 nan 8.290 nan 0.000 0.527 239 G N -1.256 107.646 108.800 0.170 0.000 2.550 239 G HA2 0.607 4.569 3.960 0.004 0.000 0.293 239 G HA3 0.607 4.569 3.960 0.004 0.000 0.293 239 G C -1.510 173.478 174.900 0.147 0.000 1.402 239 G CA -0.541 44.645 45.100 0.143 0.000 0.784 239 G HN 0.719 nan 8.290 nan 0.000 0.482 240 I N 1.137 121.795 120.570 0.147 0.000 2.389 240 I HA 0.283 4.456 4.170 0.004 0.000 0.288 240 I C -1.141 175.060 176.117 0.140 0.000 0.999 240 I CA -0.624 60.773 61.300 0.162 0.000 1.129 240 I CB 2.057 40.093 38.000 0.061 0.000 1.288 240 I HN 0.320 nan 8.210 nan 0.000 0.444 241 D N 5.930 126.434 120.400 0.174 0.000 2.396 241 D HA 0.152 4.794 4.640 0.004 0.000 0.225 241 D C 1.054 177.307 176.300 -0.079 0.000 1.121 241 D CA -0.127 53.911 54.000 0.064 0.000 0.853 241 D CB 0.706 41.530 40.800 0.041 0.000 1.043 241 D HN 0.505 nan 8.370 nan 0.000 0.500 242 H N 1.619 120.675 119.070 -0.024 0.000 2.491 242 H HA -0.095 4.463 4.556 0.004 0.000 0.290 242 H C 1.829 176.925 175.328 -0.385 0.000 1.050 242 H CA 1.101 56.995 56.048 -0.257 0.000 1.309 242 H CB 0.384 30.021 29.762 -0.208 0.000 1.392 242 H HN 0.404 nan 8.280 nan 0.000 0.554 243 S N 0.736 116.359 115.700 -0.129 0.000 2.515 243 S HA -0.017 4.456 4.470 0.004 0.000 0.231 243 S C 1.846 176.331 174.600 -0.192 0.000 0.987 243 S CA 0.302 58.416 58.200 -0.144 0.000 0.936 243 S CB -0.437 62.716 63.200 -0.078 0.000 0.766 243 S HN 0.312 nan 8.310 nan 0.000 0.528 244 L N 0.235 121.283 121.223 -0.291 0.000 2.592 244 L HA 0.338 4.680 4.340 0.004 0.000 0.227 244 L C 0.380 177.090 176.870 -0.266 0.000 1.127 244 L CA -0.231 54.400 54.840 -0.349 0.000 0.884 244 L CB -0.366 41.315 42.059 -0.631 0.000 1.065 244 L HN 0.582 nan 8.230 nan 0.000 0.457 245 Y N -2.116 117.993 120.300 -0.319 0.000 2.615 245 Y HA 0.680 5.233 4.550 0.004 0.000 0.341 245 Y C -0.331 175.534 175.900 -0.059 0.000 1.089 245 Y CA -1.440 56.574 58.100 -0.143 0.000 1.049 245 Y CB 1.003 39.422 38.460 -0.070 0.000 1.296 245 Y HN -0.086 nan 8.280 nan 0.000 0.470 246 T N -0.945 113.671 114.554 0.104 0.000 2.930 246 T HA 0.786 5.138 4.350 0.004 0.000 0.290 246 T C 0.451 175.255 174.700 0.174 0.000 1.052 246 T CA -0.259 61.853 62.100 0.020 0.000 1.017 246 T CB 1.073 69.928 68.868 -0.023 0.000 1.137 246 T HN 2.262 nan 8.240 nan 0.000 0.511 247 G N 1.419 110.282 108.800 0.105 0.000 2.601 247 G HA2 -0.109 3.853 3.960 0.004 0.000 0.252 247 G HA3 -0.109 3.853 3.960 0.004 0.000 0.252 247 G C -0.149 174.884 174.900 0.222 0.000 1.294 247 G CA -0.205 44.981 45.100 0.142 0.000 0.912 247 G HN 1.272 nan 8.290 nan 0.000 0.574 248 S N -0.475 115.322 115.700 0.162 0.000 2.585 248 S HA 0.618 5.090 4.470 0.004 0.000 0.277 248 S C 0.440 174.996 174.600 -0.074 0.000 1.241 248 S CA -0.533 57.682 58.200 0.025 0.000 1.041 248 S CB 1.442 64.559 63.200 -0.139 0.000 0.987 248 S HN 0.627 nan 8.310 nan 0.000 0.512 249 L N 2.427 123.491 121.223 -0.266 0.000 2.290 249 L HA 0.343 4.686 4.340 0.004 0.000 0.284 249 L C -1.056 175.386 176.870 -0.715 0.000 1.078 249 L CA -0.208 54.327 54.840 -0.509 0.000 0.815 249 L CB 0.476 42.167 42.059 -0.613 0.000 1.162 249 L HN 0.660 nan 8.230 nan 0.000 0.435 250 W N 3.062 123.928 121.300 -0.723 0.000 2.529 250 W HA 0.444 5.107 4.660 0.005 0.000 0.321 250 W C -0.703 175.188 176.519 -1.046 0.000 1.047 250 W CA -0.233 56.542 57.345 -0.951 0.000 1.216 250 W CB 1.107 29.650 29.460 -1.528 0.000 1.357 250 W HN 0.227 nan 8.180 nan 0.000 0.489 251 Y N 1.513 121.658 120.300 -0.259 0.000 2.377 251 Y HA 0.524 5.076 4.550 0.004 0.000 0.339 251 Y C 0.504 176.593 175.900 0.315 0.000 1.011 251 Y CA -0.796 57.304 58.100 -0.001 0.000 1.093 251 Y CB 2.245 40.683 38.460 -0.036 0.000 1.201 251 Y HN 0.143 nan 8.280 nan 0.000 0.455 252 T N 5.067 119.956 114.554 0.558 0.000 2.841 252 T HA 0.492 4.845 4.350 0.004 0.000 0.283 252 T C -2.906 171.977 174.700 0.304 0.000 1.000 252 T CA -2.657 59.729 62.100 0.476 0.000 0.977 252 T CB 1.062 70.189 68.868 0.433 0.000 0.979 252 T HN 0.223 nan 8.240 nan 0.000 0.446 253 P HA 0.312 nan 4.420 nan 0.000 0.275 253 P C -0.401 177.009 177.300 0.183 0.000 1.227 253 P CA -0.251 62.955 63.100 0.177 0.000 0.781 253 P CB 0.316 32.101 31.700 0.141 0.000 0.906 254 I N 3.417 124.097 120.570 0.184 0.000 2.436 254 I HA 0.119 4.292 4.170 0.004 0.000 0.289 254 I C 1.974 178.191 176.117 0.167 0.000 1.083 254 I CA 0.071 61.501 61.300 0.217 0.000 1.372 254 I CB 0.468 38.628 38.000 0.267 0.000 1.408 254 I HN 0.398 nan 8.210 nan 0.000 0.516 255 R N 6.044 126.655 120.500 0.185 0.000 2.115 255 R HA 0.095 4.438 4.340 0.004 0.000 0.226 255 R C 0.660 177.029 176.300 0.115 0.000 1.100 255 R CA 1.010 57.198 56.100 0.147 0.000 0.980 255 R CB 0.283 30.684 30.300 0.167 0.000 0.875 255 R HN 0.652 nan 8.270 nan 0.000 0.445 256 R N -0.015 120.582 120.500 0.163 0.000 2.561 256 R HA 0.106 4.448 4.340 0.004 0.000 0.266 256 R C -1.621 174.767 176.300 0.147 0.000 1.091 256 R CA -0.521 55.625 56.100 0.077 0.000 0.927 256 R CB 1.469 31.749 30.300 -0.033 0.000 1.240 256 R HN 0.112 nan 8.270 nan 0.000 0.449 257 E N 5.001 125.129 120.200 -0.121 0.000 1.861 257 E HA 0.107 4.460 4.350 0.004 0.000 0.263 257 E C -0.220 176.296 176.600 -0.142 0.000 1.137 257 E CA -0.047 56.023 56.400 -0.550 0.000 0.944 257 E CB 0.316 29.392 29.700 -1.040 0.000 1.092 257 E HN 0.485 nan 8.360 nan 0.000 0.420 258 W N 1.942 123.183 121.300 -0.099 0.000 4.502 258 W HA 0.174 4.837 4.660 0.004 0.000 0.167 258 W C -0.291 176.214 176.519 -0.024 0.000 3.449 258 W CA -0.333 56.997 57.345 -0.024 0.000 1.214 258 W CB -0.657 28.781 29.460 -0.037 0.000 2.088 258 W HN 0.064 nan 8.180 nan 0.000 0.386 259 Y N 1.048 121.126 120.300 -0.370 0.000 2.279 259 Y HA 0.141 4.694 4.550 0.005 0.000 0.350 259 Y C 0.180 176.040 175.900 -0.066 0.000 1.288 259 Y CA 0.204 58.112 58.100 -0.319 0.000 1.547 259 Y CB -0.125 38.007 38.460 -0.547 0.000 1.381 259 Y HN -0.112 nan 8.280 nan 0.000 0.630 260 Y N 0.807 121.326 120.300 0.364 0.000 2.568 260 Y HA 0.084 4.636 4.550 0.004 0.000 0.338 260 Y C 0.465 176.533 175.900 0.280 0.000 1.245 260 Y CA -0.264 58.063 58.100 0.378 0.000 1.667 260 Y CB -0.406 38.294 38.460 0.400 0.000 1.568 260 Y HN 0.420 nan 8.280 nan 0.000 0.471 261 E N 2.977 123.404 120.200 0.380 0.000 2.289 261 E HA 0.420 4.773 4.350 0.004 0.000 0.278 261 E C -0.682 176.082 176.600 0.274 0.000 1.032 261 E CA -0.518 56.068 56.400 0.309 0.000 0.854 261 E CB 0.812 30.783 29.700 0.452 0.000 1.046 261 E HN 0.437 nan 8.360 nan 0.000 0.409 262 V N 1.750 121.789 119.914 0.208 0.000 3.164 262 V HA 0.612 4.734 4.120 0.004 0.000 0.313 262 V C -0.683 175.489 176.094 0.130 0.000 1.188 262 V CA -1.023 61.379 62.300 0.171 0.000 1.058 262 V CB 1.878 33.796 31.823 0.159 0.000 1.110 262 V HN 0.512 nan 8.190 nan 0.000 0.453 263 I N 1.903 122.531 120.570 0.098 0.000 2.418 263 I HA 0.501 4.674 4.170 0.004 0.000 0.287 263 I C -0.478 175.654 176.117 0.025 0.000 1.008 263 I CA -0.493 60.857 61.300 0.083 0.000 1.104 263 I CB 1.470 39.527 38.000 0.094 0.000 1.264 263 I HN 0.598 nan 8.210 nan 0.000 0.438 264 I N 6.460 127.051 120.570 0.035 0.000 2.342 264 I HA 0.135 4.308 4.170 0.004 0.000 0.291 264 I C 1.286 177.447 176.117 0.073 0.000 1.010 264 I CA -0.192 61.098 61.300 -0.016 0.000 1.308 264 I CB 1.597 39.570 38.000 -0.045 0.000 1.400 264 I HN 0.507 nan 8.210 nan 0.000 0.488 265 V N 2.908 122.831 119.914 0.015 0.000 3.565 265 V HA 0.384 4.507 4.120 0.004 0.000 0.260 265 V C 0.637 176.766 176.094 0.058 0.000 1.231 265 V CA 0.191 62.529 62.300 0.063 0.000 1.100 265 V CB -0.134 31.695 31.823 0.010 0.000 0.807 265 V HN 0.846 nan 8.190 nan 0.000 0.454 266 R N -0.432 120.009 120.500 -0.097 0.000 2.604 266 R HA 0.661 5.004 4.340 0.004 0.000 0.261 266 R C -2.423 173.649 176.300 -0.380 0.000 1.080 266 R CA -0.378 55.570 56.100 -0.253 0.000 0.917 266 R CB 2.631 32.582 30.300 -0.582 0.000 1.252 266 R HN 0.079 nan 8.270 nan 0.000 0.456 267 V N 2.877 122.499 119.914 -0.488 0.000 2.577 267 V HA 0.471 4.594 4.120 0.004 0.000 0.303 267 V C -0.742 175.257 176.094 -0.158 0.000 1.042 267 V CA -0.748 61.333 62.300 -0.366 0.000 0.872 267 V CB 1.931 33.393 31.823 -0.602 0.000 0.998 267 V HN 0.781 nan 8.190 nan 0.000 0.423 268 E N 4.377 124.546 120.200 -0.051 0.000 2.256 268 E HA 0.646 4.998 4.350 0.004 0.000 0.267 268 E C -1.455 175.138 176.600 -0.012 0.000 0.892 268 E CA -0.861 55.529 56.400 -0.016 0.000 0.775 268 E CB 2.707 32.431 29.700 0.040 0.000 1.207 268 E HN 0.387 nan 8.360 nan 0.000 0.420 269 I N 2.775 123.344 120.570 -0.001 0.000 2.418 269 I HA 0.196 4.369 4.170 0.004 0.000 0.287 269 I C -0.151 175.989 176.117 0.038 0.000 1.008 269 I CA -0.808 60.504 61.300 0.020 0.000 1.104 269 I CB 1.068 39.074 38.000 0.009 0.000 1.264 269 I HN 0.575 nan 8.210 nan 0.000 0.438 270 N N 5.039 123.777 118.700 0.064 0.000 2.702 270 N HA -0.224 4.519 4.740 0.004 0.000 0.255 270 N C 1.248 176.784 175.510 0.042 0.000 0.983 270 N CA 1.409 54.497 53.050 0.063 0.000 0.768 270 N CB -0.657 37.869 38.487 0.066 0.000 0.918 270 N HN 1.132 nan 8.380 nan 0.000 0.540 271 G N -1.735 107.087 108.800 0.038 0.000 2.205 271 G HA2 -0.332 3.631 3.960 0.004 0.000 0.261 271 G HA3 -0.332 3.631 3.960 0.004 0.000 0.261 271 G C -0.188 174.720 174.900 0.013 0.000 0.980 271 G CA 0.444 45.563 45.100 0.032 0.000 0.632 271 G HN 0.460 nan 8.290 nan 0.000 0.533 272 Q N 1.183 120.988 119.800 0.008 0.000 2.322 272 Q HA 0.357 4.700 4.340 0.004 0.000 0.256 272 Q C -0.305 175.685 176.000 -0.017 0.000 0.960 272 Q CA -0.514 55.286 55.803 -0.005 0.000 0.934 272 Q CB 1.501 30.237 28.738 -0.003 0.000 1.200 272 Q HN 0.421 nan 8.270 nan 0.000 0.435 273 D N 2.363 122.744 120.400 -0.032 0.000 2.493 273 D HA -0.057 4.586 4.640 0.004 0.000 0.240 273 D C 0.926 177.222 176.300 -0.007 0.000 1.142 273 D CA 0.220 54.196 54.000 -0.041 0.000 0.872 273 D CB 0.859 41.624 40.800 -0.057 0.000 1.173 273 D HN 0.502 nan 8.370 nan 0.000 0.467 274 L N 3.173 124.409 121.223 0.021 0.000 2.362 274 L HA -0.064 4.278 4.340 0.004 0.000 0.219 274 L C 1.063 177.974 176.870 0.068 0.000 1.134 274 L CA 0.461 55.338 54.840 0.061 0.000 0.807 274 L CB -0.420 41.715 42.059 0.126 0.000 0.927 274 L HN 0.605 nan 8.230 nan 0.000 0.447 275 K N 0.440 120.879 120.400 0.066 0.000 3.239 275 K HA -0.173 4.150 4.320 0.004 0.000 0.270 275 K C -0.325 176.276 176.600 0.001 0.000 1.049 275 K CA 0.613 56.913 56.287 0.022 0.000 0.769 275 K CB -1.396 31.103 32.500 -0.002 0.000 1.305 275 K HN 0.305 nan 8.250 nan 0.000 0.469 276 M N 0.347 119.941 119.600 -0.010 0.000 2.598 276 M HA 0.196 4.679 4.480 0.004 0.000 0.317 276 M C 0.188 176.353 176.300 -0.225 0.000 1.179 276 M CA -0.876 54.338 55.300 -0.145 0.000 0.936 276 M CB 1.407 33.846 32.600 -0.267 0.000 1.713 276 M HN 0.059 nan 8.290 nan 0.000 0.460 277 D N 1.324 121.603 120.400 -0.202 0.000 2.531 277 D HA -0.042 4.601 4.640 0.004 0.000 0.239 277 D C 1.086 177.194 176.300 -0.319 0.000 1.144 277 D CA 0.029 53.918 54.000 -0.184 0.000 0.869 277 D CB 0.982 41.705 40.800 -0.129 0.000 1.160 277 D HN 0.877 nan 8.370 nan 0.000 0.484 278 c N 3.729 122.200 118.600 -0.216 0.000 2.422 278 c HA 0.001 4.574 4.570 0.004 0.000 0.286 278 c C 2.122 176.135 174.090 -0.127 0.000 1.412 278 c CA -0.063 56.144 56.329 -0.204 0.000 1.786 278 c CB -0.664 41.879 42.510 0.055 0.000 1.835 278 c HN 0.616 nan 8.230 nan 0.000 0.533 279 K N 0.970 121.332 120.400 -0.064 0.000 2.209 279 K HA -0.105 4.218 4.320 0.004 0.000 0.204 279 K C 2.149 178.800 176.600 0.085 0.000 1.048 279 K CA 1.475 57.801 56.287 0.066 0.000 0.940 279 K CB -0.140 32.412 32.500 0.086 0.000 0.729 279 K HN 0.569 nan 8.250 nan 0.000 0.451 280 E N 0.112 120.245 120.200 -0.112 0.000 2.153 280 E HA -0.183 4.170 4.350 0.004 0.000 0.194 280 E C 1.737 178.337 176.600 -0.001 0.000 0.988 280 E CA 1.289 57.633 56.400 -0.093 0.000 0.811 280 E CB -0.214 29.347 29.700 -0.231 0.000 0.746 280 E HN 0.560 nan 8.360 nan 0.000 0.466 281 Y N 0.700 121.048 120.300 0.079 0.000 2.497 281 Y HA -0.037 4.516 4.550 0.004 0.000 0.292 281 Y C 1.371 177.301 175.900 0.050 0.000 1.137 281 Y CA 0.316 58.445 58.100 0.049 0.000 1.285 281 Y CB 0.178 38.649 38.460 0.019 0.000 0.991 281 Y HN 0.014 nan 8.280 nan 0.000 0.556 282 N N -0.973 117.848 118.700 0.203 0.000 2.351 282 N HA -0.001 4.741 4.740 0.004 0.000 0.254 282 N C -1.074 174.500 175.510 0.107 0.000 1.241 282 N CA -0.163 52.980 53.050 0.155 0.000 0.883 282 N CB 0.170 38.769 38.487 0.187 0.000 1.202 282 N HN 0.329 nan 8.380 nan 0.000 0.512 283 Y N 2.842 123.062 120.300 -0.133 0.000 2.452 283 Y HA 0.092 4.645 4.550 0.005 0.000 0.348 283 Y C 0.613 176.305 175.900 -0.348 0.000 0.985 283 Y CA -0.448 57.349 58.100 -0.505 0.000 1.214 283 Y CB 0.603 38.802 38.460 -0.435 0.000 1.136 283 Y HN 0.005 nan 8.280 nan 0.000 0.523 284 D N 4.409 124.401 120.400 -0.680 0.000 2.369 284 D HA 0.075 4.718 4.640 0.004 0.000 0.211 284 D C -0.552 175.731 176.300 -0.028 0.000 1.077 284 D CA 0.038 53.781 54.000 -0.428 0.000 0.842 284 D CB 0.246 40.875 40.800 -0.284 0.000 0.947 284 D HN 0.658 nan 8.370 nan 0.000 0.509 285 K N -1.853 118.518 120.400 -0.048 0.000 2.615 285 K HA 0.598 4.921 4.320 0.004 0.000 0.291 285 K C -1.509 175.083 176.600 -0.014 0.000 1.017 285 K CA -0.850 55.477 56.287 0.066 0.000 0.882 285 K CB 1.240 33.808 32.500 0.115 0.000 1.522 285 K HN -0.182 nan 8.250 nan 0.000 0.412 286 S N 0.919 116.638 115.700 0.031 0.000 2.532 286 S HA 0.656 5.129 4.470 0.004 0.000 0.299 286 S C -0.594 174.013 174.600 0.010 0.000 1.105 286 S CA -0.872 57.331 58.200 0.005 0.000 1.018 286 S CB 0.678 63.906 63.200 0.046 0.000 1.021 286 S HN 0.587 nan 8.310 nan 0.000 0.483 287 I N -0.664 119.889 120.570 -0.029 0.000 2.828 287 I HA 0.798 4.971 4.170 0.004 0.000 0.302 287 I C -1.319 174.860 176.117 0.103 0.000 1.101 287 I CA -1.232 60.081 61.300 0.023 0.000 1.031 287 I CB 1.893 39.807 38.000 -0.143 0.000 1.231 287 I HN 0.266 nan 8.210 nan 0.000 0.427 288 V N 3.115 123.162 119.914 0.222 0.000 2.350 288 V HA 0.402 4.525 4.120 0.004 0.000 0.276 288 V C -0.889 175.376 176.094 0.286 0.000 1.028 288 V CA 0.070 62.522 62.300 0.254 0.000 0.860 288 V CB 0.930 32.920 31.823 0.278 0.000 0.990 288 V HN 0.759 nan 8.190 nan 0.000 0.453 289 D N 2.993 123.512 120.400 0.199 0.000 2.346 289 D HA 0.191 4.834 4.640 0.004 0.000 0.255 289 D C 1.120 177.490 176.300 0.117 0.000 1.276 289 D CA -0.014 54.079 54.000 0.155 0.000 0.941 289 D CB 1.754 42.618 40.800 0.106 0.000 1.199 289 D HN 0.475 nan 8.370 nan 0.000 0.537 290 S N 1.164 116.921 115.700 0.096 0.000 2.469 290 S HA -0.032 4.441 4.470 0.004 0.000 0.238 290 S C 1.829 176.461 174.600 0.053 0.000 0.998 290 S CA 0.835 59.074 58.200 0.065 0.000 0.957 290 S CB 0.013 63.215 63.200 0.004 0.000 0.764 290 S HN 0.383 nan 8.310 nan 0.000 0.514 291 G N 0.264 109.078 108.800 0.024 0.000 2.880 291 G HA2 0.244 4.207 3.960 0.004 0.000 0.209 291 G HA3 0.244 4.207 3.960 0.004 0.000 0.209 291 G C 0.212 175.109 174.900 -0.005 0.000 1.157 291 G CA 0.114 45.200 45.100 -0.023 0.000 0.779 291 G HN 0.488 nan 8.290 nan 0.000 0.539 292 T N 0.276 114.851 114.554 0.034 0.000 2.794 292 T HA 0.374 4.727 4.350 0.004 0.000 0.280 292 T C 1.327 176.058 174.700 0.053 0.000 0.987 292 T CA -0.353 61.768 62.100 0.034 0.000 0.993 292 T CB 1.921 70.808 68.868 0.030 0.000 0.939 292 T HN -0.036 nan 8.240 nan 0.000 0.449 293 T N 3.273 117.855 114.554 0.047 0.000 2.701 293 T HA -0.020 4.333 4.350 0.004 0.000 0.263 293 T C 1.090 175.824 174.700 0.057 0.000 1.040 293 T CA 0.989 63.127 62.100 0.062 0.000 1.147 293 T CB -0.073 68.824 68.868 0.048 0.000 0.865 293 T HN 0.404 nan 8.240 nan 0.000 0.426 294 N N 1.044 119.761 118.700 0.028 0.000 2.434 294 N HA 0.374 5.117 4.740 0.004 0.000 0.266 294 N C -0.750 174.766 175.510 0.009 0.000 1.223 294 N CA -0.764 52.289 53.050 0.005 0.000 0.972 294 N CB 0.344 38.811 38.487 -0.034 0.000 1.207 294 N HN 0.087 nan 8.380 nan 0.000 0.525 295 L N 1.261 122.481 121.223 -0.005 0.000 2.315 295 L HA 0.256 4.599 4.340 0.004 0.000 0.283 295 L C -0.199 176.656 176.870 -0.025 0.000 1.089 295 L CA 0.189 55.024 54.840 -0.007 0.000 0.833 295 L CB -0.211 41.841 42.059 -0.012 0.000 1.170 295 L HN 0.347 nan 8.230 nan 0.000 0.442 296 R N 5.925 126.412 120.500 -0.022 0.000 2.460 296 R HA 0.713 5.055 4.340 0.004 0.000 0.303 296 R C -1.234 175.058 176.300 -0.014 0.000 0.968 296 R CA -0.781 55.296 56.100 -0.039 0.000 0.889 296 R CB 1.478 31.738 30.300 -0.066 0.000 1.123 296 R HN 0.605 nan 8.270 nan 0.000 0.455 297 L N 3.352 124.588 121.223 0.021 0.000 2.381 297 L HA 0.500 4.843 4.340 0.004 0.000 0.268 297 L C -2.356 174.549 176.870 0.058 0.000 0.997 297 L CA -2.743 52.143 54.840 0.076 0.000 0.818 297 L CB 2.405 44.572 42.059 0.180 0.000 1.310 297 L HN 0.282 nan 8.230 nan 0.000 0.416 298 P HA -0.034 nan 4.420 nan 0.000 0.265 298 P C 0.288 177.667 177.300 0.132 0.000 1.187 298 P CA 0.025 63.152 63.100 0.046 0.000 0.766 298 P CB 0.655 32.412 31.700 0.095 0.000 0.820 299 K N 4.236 124.701 120.400 0.108 0.000 2.049 299 K HA -0.315 4.007 4.320 0.004 0.000 0.219 299 K C 1.806 178.530 176.600 0.206 0.000 1.056 299 K CA 2.315 58.698 56.287 0.159 0.000 0.946 299 K CB -0.225 32.345 32.500 0.117 0.000 0.723 299 K HN 0.276 nan 8.250 nan 0.000 0.453 300 K N 0.036 120.532 120.400 0.161 0.000 2.063 300 K HA -0.133 4.189 4.320 0.004 0.000 0.208 300 K C 1.873 178.549 176.600 0.127 0.000 1.048 300 K CA 1.681 58.040 56.287 0.120 0.000 0.928 300 K CB 0.056 32.605 32.500 0.082 0.000 0.713 300 K HN 0.101 nan 8.250 nan 0.000 0.442 301 V N 0.953 120.967 119.914 0.166 0.000 2.379 301 V HA -0.194 3.928 4.120 0.004 0.000 0.245 301 V C 2.033 178.226 176.094 0.165 0.000 1.044 301 V CA 1.682 64.094 62.300 0.186 0.000 1.036 301 V CB -0.644 31.328 31.823 0.249 0.000 0.664 301 V HN 0.327 nan 8.190 nan 0.000 0.453 302 F N 1.564 121.552 119.950 0.063 0.000 2.095 302 F HA -0.174 4.356 4.527 0.004 0.000 0.298 302 F C 2.507 178.341 175.800 0.056 0.000 1.104 302 F CA 1.973 60.007 58.000 0.057 0.000 1.232 302 F CB -0.238 38.795 39.000 0.055 0.000 0.987 302 F HN 0.113 nan 8.300 nan 0.000 0.475 303 E N 0.698 120.933 120.200 0.057 0.000 2.077 303 E HA -0.196 4.156 4.350 0.004 0.000 0.193 303 E C 2.429 178.946 176.600 -0.138 0.000 0.989 303 E CA 1.229 57.585 56.400 -0.072 0.000 0.800 303 E CB -0.965 28.774 29.700 0.065 0.000 0.746 303 E HN 0.519 nan 8.360 nan 0.000 0.452 304 A N 1.506 124.290 122.820 -0.060 0.000 1.898 304 A HA -0.051 4.272 4.320 0.004 0.000 0.216 304 A C 2.431 179.955 177.584 -0.100 0.000 1.181 304 A CA 1.983 53.986 52.037 -0.057 0.000 0.620 304 A CB -0.540 18.464 19.000 0.007 0.000 0.819 304 A HN 0.267 nan 8.150 nan 0.000 0.442 305 A N -0.543 122.208 122.820 -0.115 0.000 1.877 305 A HA -0.004 4.318 4.320 0.004 0.000 0.216 305 A C 2.226 179.689 177.584 -0.202 0.000 1.186 305 A CA 1.765 53.725 52.037 -0.128 0.000 0.620 305 A CB -0.997 17.945 19.000 -0.097 0.000 0.822 305 A HN 0.384 nan 8.150 nan 0.000 0.443 306 V N 0.167 119.862 119.914 -0.366 0.000 2.332 306 V HA -0.302 3.820 4.120 0.004 0.000 0.248 306 V C 2.475 178.282 176.094 -0.478 0.000 1.055 306 V CA 2.447 64.459 62.300 -0.480 0.000 1.038 306 V CB -0.694 30.739 31.823 -0.650 0.000 0.651 306 V HN 0.556 nan 8.190 nan 0.000 0.450 307 K N -0.246 119.954 120.400 -0.333 0.000 2.063 307 K HA -0.183 4.140 4.320 0.004 0.000 0.208 307 K C 2.507 178.985 176.600 -0.203 0.000 1.048 307 K CA 1.733 57.864 56.287 -0.260 0.000 0.928 307 K CB -0.359 32.042 32.500 -0.166 0.000 0.713 307 K HN 0.401 nan 8.250 nan 0.000 0.442 308 S N 0.663 116.272 115.700 -0.151 0.000 2.387 308 S HA -0.033 4.439 4.470 0.004 0.000 0.226 308 S C 1.881 176.445 174.600 -0.061 0.000 1.026 308 S CA 0.722 58.871 58.200 -0.085 0.000 0.972 308 S CB -0.111 63.058 63.200 -0.053 0.000 0.814 308 S HN 0.178 nan 8.310 nan 0.000 0.477 309 I N 1.076 121.602 120.570 -0.074 0.000 2.252 309 I HA -0.146 4.026 4.170 0.004 0.000 0.245 309 I C 2.556 178.682 176.117 0.015 0.000 1.102 309 I CA 1.108 62.441 61.300 0.055 0.000 1.385 309 I CB -0.269 37.840 38.000 0.182 0.000 1.064 309 I HN 0.225 nan 8.210 nan 0.000 0.414 310 K N 0.981 121.209 120.400 -0.287 0.000 2.032 310 K HA -0.206 4.117 4.320 0.004 0.000 0.209 310 K C 2.290 178.847 176.600 -0.071 0.000 1.048 310 K CA 1.719 57.861 56.287 -0.241 0.000 0.927 310 K CB -0.335 31.886 32.500 -0.466 0.000 0.712 310 K HN 0.330 nan 8.250 nan 0.000 0.441 311 A N 1.366 124.131 122.820 -0.092 0.000 1.883 311 A HA -0.173 4.150 4.320 0.004 0.000 0.217 311 A C 2.364 179.933 177.584 -0.026 0.000 1.186 311 A CA 2.038 54.041 52.037 -0.055 0.000 0.624 311 A CB -0.812 18.154 19.000 -0.057 0.000 0.822 311 A HN 0.372 nan 8.150 nan 0.000 0.444 312 A N 0.032 122.850 122.820 -0.002 0.000 1.933 312 A HA -0.048 4.275 4.320 0.004 0.000 0.218 312 A C 2.217 179.790 177.584 -0.019 0.000 1.175 312 A CA 2.122 54.166 52.037 0.013 0.000 0.628 312 A CB -0.739 18.300 19.000 0.066 0.000 0.814 312 A HN 1.099 nan 8.150 nan 0.000 0.444 313 S N -0.105 115.584 115.700 -0.018 0.000 2.614 313 S HA 0.103 4.575 4.470 0.004 0.000 0.230 313 S C 1.289 175.854 174.600 -0.058 0.000 0.952 313 S CA 0.595 58.727 58.200 -0.113 0.000 0.949 313 S CB -0.422 62.672 63.200 -0.176 0.000 0.786 313 S HN 0.732 nan 8.310 nan 0.000 0.478 314 S N 0.431 116.103 115.700 -0.046 0.000 2.507 314 S HA -0.093 4.380 4.470 0.004 0.000 0.235 314 S C 1.623 176.169 174.600 -0.090 0.000 0.988 314 S CA 1.126 59.292 58.200 -0.055 0.000 0.944 314 S CB -1.030 62.141 63.200 -0.047 0.000 0.762 314 S HN 0.512 nan 8.310 nan 0.000 0.526 315 T N 1.580 116.077 114.554 -0.095 0.000 2.929 315 T HA 0.006 4.358 4.350 0.004 0.000 0.271 315 T C 0.269 174.890 174.700 -0.132 0.000 1.085 315 T CA 0.871 62.914 62.100 -0.096 0.000 1.125 315 T CB -0.254 68.565 68.868 -0.081 0.000 0.874 315 T HN 0.667 nan 8.240 nan 0.000 0.494 316 E N 0.879 120.955 120.200 -0.206 0.000 2.238 316 E HA 0.416 4.769 4.350 0.004 0.000 0.267 316 E C -0.960 175.247 176.600 -0.654 0.000 0.887 316 E CA -0.979 55.188 56.400 -0.390 0.000 0.769 316 E CB 1.518 31.005 29.700 -0.355 0.000 1.187 316 E HN -0.028 nan 8.360 nan 0.000 0.416 317 K N 2.319 122.336 120.400 -0.638 0.000 2.244 317 K HA 0.496 4.819 4.320 0.004 0.000 0.260 317 K C -0.932 175.296 176.600 -0.620 0.000 0.951 317 K CA -0.438 55.565 56.287 -0.473 0.000 0.826 317 K CB 1.051 33.441 32.500 -0.184 0.000 1.108 317 K HN 0.384 nan 8.250 nan 0.000 0.433 318 F N 2.389 122.419 119.950 0.133 0.000 2.538 318 F HA 0.418 4.948 4.527 0.005 0.000 0.325 318 F C -1.605 174.273 175.800 0.129 0.000 1.066 318 F CA -2.185 55.815 58.000 -0.000 0.000 0.946 318 F CB 1.087 39.928 39.000 -0.266 0.000 1.199 318 F HN 0.329 nan 8.300 nan 0.000 0.473 319 P HA 0.084 nan 4.420 nan 0.000 0.272 319 P C -0.086 177.413 177.300 0.330 0.000 1.223 319 P CA -0.109 63.124 63.100 0.222 0.000 0.784 319 P CB 0.907 32.688 31.700 0.136 0.000 0.923 320 D N 1.853 122.440 120.400 0.313 0.000 2.158 320 D HA -0.142 4.500 4.640 0.004 0.000 0.197 320 D C 2.167 178.652 176.300 0.308 0.000 0.995 320 D CA 2.011 56.226 54.000 0.359 0.000 0.846 320 D CB -0.832 40.106 40.800 0.229 0.000 0.941 320 D HN 0.632 nan 8.370 nan 0.000 0.456 321 G N 0.062 108.990 108.800 0.213 0.000 2.450 321 G HA2 -0.295 3.667 3.960 0.004 0.000 0.220 321 G HA3 -0.295 3.667 3.960 0.004 0.000 0.220 321 G C 1.460 176.453 174.900 0.156 0.000 1.130 321 G CA 0.538 45.737 45.100 0.165 0.000 0.760 321 G HN 0.290 nan 8.290 nan 0.000 0.557 322 F N 0.459 120.389 119.950 -0.033 0.000 2.102 322 F HA -0.030 4.499 4.527 0.004 0.000 0.298 322 F C 2.234 177.929 175.800 -0.176 0.000 1.105 322 F CA 1.191 59.064 58.000 -0.212 0.000 1.239 322 F CB -0.422 38.282 39.000 -0.493 0.000 0.991 322 F HN 0.233 nan 8.300 nan 0.000 0.474 323 W N 0.405 121.606 121.300 -0.166 0.000 2.465 323 W HA -0.001 4.662 4.660 0.004 0.000 0.268 323 W C 1.821 178.427 176.519 0.144 0.000 1.242 323 W CA 0.412 57.586 57.345 -0.284 0.000 1.248 323 W CB -0.408 28.985 29.460 -0.112 0.000 1.118 323 W HN 0.000 nan 8.180 nan 0.000 0.587 324 L N 0.262 121.670 121.223 0.308 0.000 2.591 324 L HA 0.272 4.615 4.340 0.004 0.000 0.228 324 L C 1.810 178.781 176.870 0.168 0.000 1.133 324 L CA 0.601 55.603 54.840 0.269 0.000 0.880 324 L CB -0.788 41.389 42.059 0.197 0.000 1.033 324 L HN 0.212 nan 8.230 nan 0.000 0.450 325 G N 0.649 109.521 108.800 0.120 0.000 2.160 325 G HA2 -0.296 3.667 3.960 0.004 0.000 0.251 325 G HA3 -0.296 3.667 3.960 0.004 0.000 0.251 325 G C 0.534 175.472 174.900 0.064 0.000 1.008 325 G CA 0.492 45.635 45.100 0.073 0.000 0.724 325 G HN 0.543 nan 8.290 nan 0.000 0.514 326 E N -0.902 119.342 120.200 0.073 0.000 2.498 326 E HA 0.212 4.565 4.350 0.004 0.000 0.203 326 E C 0.739 177.381 176.600 0.070 0.000 1.013 326 E CA 0.196 56.637 56.400 0.068 0.000 0.927 326 E CB 0.576 30.320 29.700 0.073 0.000 1.012 326 E HN 0.597 nan 8.360 nan 0.000 0.482 327 Q N 0.858 120.711 119.800 0.088 0.000 2.320 327 Q HA 0.319 4.661 4.340 0.004 0.000 0.272 327 Q C -1.482 174.596 176.000 0.130 0.000 1.023 327 Q CA -0.490 55.367 55.803 0.090 0.000 0.855 327 Q CB 1.516 30.312 28.738 0.096 0.000 1.367 327 Q HN 0.053 nan 8.270 nan 0.000 0.406 328 L N 2.034 123.299 121.223 0.071 0.000 2.439 328 L HA 0.557 4.899 4.340 0.004 0.000 0.261 328 L C -0.333 176.505 176.870 -0.054 0.000 1.153 328 L CA -0.835 54.041 54.840 0.059 0.000 0.808 328 L CB 1.261 43.319 42.059 -0.002 0.000 1.126 328 L HN 0.370 nan 8.230 nan 0.000 0.460 329 V N 0.723 120.533 119.914 -0.173 0.000 2.459 329 V HA 0.390 4.513 4.120 0.004 0.000 0.295 329 V C -0.442 175.341 176.094 -0.519 0.000 1.029 329 V CA -0.426 61.538 62.300 -0.560 0.000 0.874 329 V CB 1.765 32.873 31.823 -1.193 0.000 0.985 329 V HN 0.847 nan 8.190 nan 0.000 0.438 330 c N 4.437 122.658 118.600 -0.632 0.000 2.563 330 c HA 0.697 5.270 4.570 0.004 0.000 0.314 330 c C -0.790 172.978 174.090 -0.538 0.000 1.199 330 c CA -1.043 55.050 56.329 -0.394 0.000 1.564 330 c CB 1.503 43.887 42.510 -0.211 0.000 2.173 330 c HN 0.867 nan 8.230 nan 0.000 0.485 331 W N 1.084 122.388 121.300 0.007 0.000 2.950 331 W HA 0.404 5.066 4.660 0.004 0.000 0.340 331 W C -0.132 176.384 176.519 -0.006 0.000 1.139 331 W CA -0.506 56.837 57.345 -0.003 0.000 1.188 331 W CB 1.132 30.581 29.460 -0.019 0.000 1.426 331 W HN 0.720 nan 8.180 nan 0.000 0.531 332 Q N 1.746 121.678 119.800 0.220 0.000 2.304 332 Q HA 0.189 4.531 4.340 0.004 0.000 0.315 332 Q C 0.411 176.487 176.000 0.127 0.000 1.075 332 Q CA 0.281 56.160 55.803 0.127 0.000 0.988 332 Q CB 0.741 29.537 28.738 0.097 0.000 1.146 332 Q HN 0.464 nan 8.270 nan 0.000 0.383 333 A N 3.567 126.438 122.820 0.086 0.000 2.591 333 A HA 0.262 4.585 4.320 0.004 0.000 0.244 333 A C 1.268 178.899 177.584 0.078 0.000 1.031 333 A CA 0.871 52.955 52.037 0.078 0.000 0.767 333 A CB -0.771 18.259 19.000 0.050 0.000 0.942 333 A HN 1.461 nan 8.150 nan 0.000 0.514 334 G N 1.608 110.463 108.800 0.091 0.000 2.179 334 G HA2 -0.235 3.728 3.960 0.004 0.000 0.260 334 G HA3 -0.235 3.728 3.960 0.004 0.000 0.260 334 G C 0.789 175.717 174.900 0.048 0.000 0.977 334 G CA 1.276 46.426 45.100 0.082 0.000 0.641 334 G HN 2.251 nan 8.290 nan 0.000 0.533 335 T N -1.937 112.629 114.554 0.020 0.000 3.129 335 T HA 0.413 4.765 4.350 0.004 0.000 0.267 335 T C 0.832 175.356 174.700 -0.294 0.000 1.018 335 T CA 0.900 62.965 62.100 -0.059 0.000 0.903 335 T CB 0.326 69.201 68.868 0.011 0.000 1.067 335 T HN 0.393 nan 8.240 nan 0.000 0.549 336 T N 6.015 120.316 114.554 -0.421 0.000 2.800 336 T HA 0.138 4.491 4.350 0.004 0.000 0.283 336 T C -2.192 171.800 174.700 -1.179 0.000 0.999 336 T CA -0.399 61.036 62.100 -1.109 0.000 1.176 336 T CB 0.538 68.611 68.868 -1.325 0.000 0.973 336 T HN 0.268 nan 8.240 nan 0.000 0.519 337 P HA 0.137 nan 4.420 nan 0.000 0.225 337 P C 0.209 177.291 177.300 -0.364 0.000 1.813 337 P CA -0.406 62.324 63.100 -0.616 0.000 1.013 337 P CB -0.270 31.142 31.700 -0.479 0.000 1.961 338 W N 1.587 122.787 121.300 -0.167 0.000 2.325 338 W HA -0.182 4.480 4.660 0.005 0.000 0.299 338 W C 1.861 178.406 176.519 0.043 0.000 1.215 338 W CA 0.933 58.243 57.345 -0.059 0.000 1.244 338 W CB -1.399 28.012 29.460 -0.082 0.000 1.140 338 W HN 0.273 nan 8.180 nan 0.000 0.523 339 N N 0.588 119.392 118.700 0.174 0.000 2.381 339 N HA -0.103 4.640 4.740 0.004 0.000 0.182 339 N C 1.731 177.260 175.510 0.032 0.000 1.025 339 N CA 1.200 54.287 53.050 0.062 0.000 0.888 339 N CB -0.397 38.038 38.487 -0.086 0.000 0.965 339 N HN 0.289 nan 8.380 nan 0.000 0.438 340 I N -2.088 118.479 120.570 -0.005 0.000 3.111 340 I HA 0.075 4.248 4.170 0.004 0.000 0.272 340 I C -0.478 175.553 176.117 -0.143 0.000 1.268 340 I CA 0.400 61.630 61.300 -0.116 0.000 1.467 340 I CB -0.041 37.826 38.000 -0.221 0.000 1.087 340 I HN -0.199 nan 8.210 nan 0.000 0.467 341 F N 3.623 123.659 119.950 0.144 0.000 2.399 341 F HA 0.572 5.102 4.527 0.005 0.000 0.334 341 F C -2.059 173.895 175.800 0.257 0.000 1.097 341 F CA -2.650 55.503 58.000 0.256 0.000 1.076 341 F CB 0.709 39.876 39.000 0.279 0.000 1.162 341 F HN -0.121 nan 8.300 nan 0.000 0.495 342 P HA 0.249 nan 4.420 nan 0.000 0.278 342 P C -0.939 176.596 177.300 0.391 0.000 1.258 342 P CA -0.380 62.918 63.100 0.330 0.000 0.811 342 P CB 1.572 33.417 31.700 0.241 0.000 1.063 343 V N -0.975 119.093 119.914 0.257 0.000 2.686 343 V HA 0.459 4.581 4.120 0.004 0.000 0.295 343 V C 0.199 176.401 176.094 0.180 0.000 1.057 343 V CA -0.552 61.893 62.300 0.241 0.000 1.012 343 V CB 0.286 32.201 31.823 0.153 0.000 1.006 343 V HN 0.277 nan 8.190 nan 0.000 0.477 344 I N 3.247 123.918 120.570 0.168 0.000 2.378 344 I HA 0.439 4.612 4.170 0.004 0.000 0.291 344 I C 0.066 176.185 176.117 0.003 0.000 0.992 344 I CA -0.115 61.218 61.300 0.055 0.000 1.154 344 I CB 1.898 39.899 38.000 0.002 0.000 1.315 344 I HN 0.701 nan 8.210 nan 0.000 0.448 345 S N 7.271 122.940 115.700 -0.052 0.000 2.456 345 S HA 0.592 5.065 4.470 0.004 0.000 0.316 345 S C -0.385 174.103 174.600 -0.187 0.000 1.089 345 S CA -0.618 57.486 58.200 -0.161 0.000 1.101 345 S CB 1.077 64.159 63.200 -0.197 0.000 0.995 345 S HN 0.351 nan 8.310 nan 0.000 0.468 346 L N 3.858 124.905 121.223 -0.294 0.000 2.287 346 L HA 0.483 4.826 4.340 0.004 0.000 0.287 346 L C -1.216 175.387 176.870 -0.446 0.000 1.022 346 L CA -0.770 53.889 54.840 -0.303 0.000 0.814 346 L CB 0.487 42.363 42.059 -0.304 0.000 1.217 346 L HN 0.596 nan 8.230 nan 0.000 0.420 347 Y N 3.947 123.978 120.300 -0.448 0.000 2.326 347 Y HA 0.479 5.032 4.550 0.005 0.000 0.337 347 Y C 0.121 175.718 175.900 -0.505 0.000 1.023 347 Y CA -0.356 57.445 58.100 -0.498 0.000 1.143 347 Y CB 1.118 39.328 38.460 -0.417 0.000 1.183 347 Y HN 0.377 nan 8.280 nan 0.000 0.485 348 L N 4.303 125.141 121.223 -0.641 0.000 2.325 348 L HA 0.460 4.802 4.340 0.004 0.000 0.278 348 L C 0.170 176.812 176.870 -0.381 0.000 1.023 348 L CA -1.034 53.449 54.840 -0.596 0.000 0.811 348 L CB 1.573 43.077 42.059 -0.925 0.000 1.249 348 L HN 0.630 nan 8.230 nan 0.000 0.431 349 M N 1.687 121.217 119.600 -0.117 0.000 2.261 349 M HA 0.128 4.610 4.480 0.004 0.000 0.350 349 M C 0.580 176.974 176.300 0.158 0.000 1.343 349 M CA 0.398 55.717 55.300 0.033 0.000 1.003 349 M CB 0.573 33.217 32.600 0.073 0.000 1.848 349 M HN 0.720 nan 8.290 nan 0.000 0.456 350 G N 3.261 112.200 108.800 0.232 0.000 2.543 350 G HA2 0.198 4.161 3.960 0.004 0.000 0.290 350 G HA3 0.198 4.161 3.960 0.004 0.000 0.290 350 G C 0.020 175.082 174.900 0.271 0.000 1.310 350 G CA -0.447 44.875 45.100 0.369 0.000 1.025 350 G HN 0.876 nan 8.290 nan 0.000 0.502 351 E N -1.507 118.851 120.200 0.264 0.000 2.479 351 E HA 0.123 4.476 4.350 0.004 0.000 0.193 351 E C -0.044 176.634 176.600 0.129 0.000 1.049 351 E CA 0.105 56.610 56.400 0.174 0.000 0.870 351 E CB 0.668 30.453 29.700 0.142 0.000 0.944 351 E HN 0.055 nan 8.360 nan 0.000 0.492 352 V N 1.099 121.100 119.914 0.145 0.000 2.769 352 V HA 0.128 4.251 4.120 0.004 0.000 0.312 352 V C 0.229 176.387 176.094 0.107 0.000 1.061 352 V CA -0.899 61.467 62.300 0.110 0.000 0.931 352 V CB 2.020 33.908 31.823 0.109 0.000 1.010 352 V HN -0.021 nan 8.190 nan 0.000 0.433 353 T N 4.522 119.125 114.554 0.081 0.000 2.866 353 T HA 0.017 4.369 4.350 0.004 0.000 0.293 353 T C 0.664 175.410 174.700 0.076 0.000 1.005 353 T CA 0.439 62.582 62.100 0.071 0.000 1.162 353 T CB -0.012 68.888 68.868 0.052 0.000 0.968 353 T HN 0.774 nan 8.240 nan 0.000 0.530 354 Q N -0.094 119.751 119.800 0.075 0.000 2.439 354 Q HA -0.192 4.151 4.340 0.004 0.000 0.247 354 Q C 0.044 176.102 176.000 0.096 0.000 0.899 354 Q CA 1.250 57.096 55.803 0.072 0.000 1.201 354 Q CB -1.344 27.426 28.738 0.054 0.000 1.608 354 Q HN 0.813 nan 8.270 nan 0.000 0.563 355 Q N 0.056 119.931 119.800 0.125 0.000 2.226 355 Q HA 0.675 5.018 4.340 0.004 0.000 0.256 355 Q C 0.244 176.363 176.000 0.198 0.000 0.962 355 Q CA 0.009 55.913 55.803 0.169 0.000 0.887 355 Q CB 1.966 30.820 28.738 0.193 0.000 1.282 355 Q HN 0.301 nan 8.270 nan 0.000 0.449 356 S N 0.388 116.231 115.700 0.239 0.000 2.671 356 S HA 0.816 5.289 4.470 0.004 0.000 0.277 356 S C -1.106 173.665 174.600 0.285 0.000 1.165 356 S CA -0.898 57.432 58.200 0.217 0.000 0.822 356 S CB 1.081 64.361 63.200 0.133 0.000 1.150 356 S HN 0.579 nan 8.310 nan 0.000 0.479 357 F N -1.059 118.883 119.950 -0.013 0.000 2.650 357 F HA 0.900 5.429 4.527 0.005 0.000 0.320 357 F C -0.579 175.003 175.800 -0.364 0.000 1.091 357 F CA -1.300 56.538 58.000 -0.270 0.000 0.962 357 F CB 1.453 40.020 39.000 -0.721 0.000 1.363 357 F HN 0.944 nan 8.300 nan 0.000 0.482 358 R N 2.201 122.442 120.500 -0.432 0.000 2.740 358 R HA 0.837 5.179 4.340 0.004 0.000 0.282 358 R C -1.376 174.636 176.300 -0.480 0.000 0.969 358 R CA -0.911 54.707 56.100 -0.803 0.000 0.918 358 R CB 2.407 31.865 30.300 -1.404 0.000 1.175 358 R HN 0.996 nan 8.270 nan 0.000 0.464 359 I N -0.839 119.399 120.570 -0.553 0.000 2.441 359 I HA 0.526 4.699 4.170 0.004 0.000 0.295 359 I C -1.023 174.940 176.117 -0.255 0.000 0.994 359 I CA -0.735 60.291 61.300 -0.458 0.000 1.144 359 I CB 2.533 40.033 38.000 -0.832 0.000 1.314 359 I HN 0.505 nan 8.210 nan 0.000 0.445 360 T N 6.905 121.458 114.554 -0.001 0.000 2.807 360 T HA 0.580 4.933 4.350 0.004 0.000 0.279 360 T C -0.266 174.563 174.700 0.215 0.000 0.993 360 T CA -0.368 61.766 62.100 0.058 0.000 0.970 360 T CB 1.450 70.336 68.868 0.030 0.000 0.950 360 T HN 0.342 nan 8.240 nan 0.000 0.441 361 I N 4.253 124.929 120.570 0.177 0.000 2.362 361 I HA 0.392 4.565 4.170 0.004 0.000 0.289 361 I C 0.150 176.404 176.117 0.229 0.000 0.994 361 I CA -0.775 60.659 61.300 0.224 0.000 1.158 361 I CB 1.081 39.226 38.000 0.241 0.000 1.315 361 I HN 0.478 nan 8.210 nan 0.000 0.451 362 L N 7.650 128.946 121.223 0.121 0.000 2.439 362 L HA 0.343 4.685 4.340 0.004 0.000 0.259 362 L C -0.962 175.814 176.870 -0.156 0.000 1.129 362 L CA -1.452 53.412 54.840 0.039 0.000 0.803 362 L CB 0.803 42.826 42.059 -0.060 0.000 1.161 362 L HN 0.310 nan 8.230 nan 0.000 0.462 363 P HA -0.162 nan 4.420 nan 0.000 0.222 363 P C 0.912 177.892 177.300 -0.533 0.000 1.147 363 P CA 1.112 63.676 63.100 -0.894 0.000 0.790 363 P CB 0.276 31.795 31.700 -0.301 0.000 0.780 364 Q N -0.257 119.237 119.800 -0.509 0.000 2.291 364 Q HA -0.149 4.194 4.340 0.004 0.000 0.206 364 Q C 2.335 178.191 176.000 -0.240 0.000 0.976 364 Q CA 1.466 56.914 55.803 -0.591 0.000 0.875 364 Q CB -0.560 27.717 28.738 -0.768 0.000 0.927 364 Q HN 0.441 nan 8.270 nan 0.000 0.450 365 Q N -1.385 118.306 119.800 -0.181 0.000 2.134 365 Q HA -0.081 4.261 4.340 0.004 0.000 0.195 365 Q C 1.279 177.310 176.000 0.051 0.000 0.958 365 Q CA 1.174 56.958 55.803 -0.031 0.000 0.840 365 Q CB 0.071 28.824 28.738 0.025 0.000 0.918 365 Q HN 0.679 nan 8.270 nan 0.000 0.467 366 Y N -1.302 119.028 120.300 0.051 0.000 2.482 366 Y HA 0.354 4.907 4.550 0.004 0.000 0.270 366 Y C 0.045 175.977 175.900 0.053 0.000 1.152 366 Y CA -0.263 57.853 58.100 0.027 0.000 1.292 366 Y CB 0.037 38.508 38.460 0.018 0.000 1.070 366 Y HN -0.172 nan 8.280 nan 0.000 0.528 367 L N 3.352 124.574 121.223 -0.001 0.000 2.272 367 L HA 0.429 4.772 4.340 0.004 0.000 0.284 367 L C 0.070 177.107 176.870 0.277 0.000 1.045 367 L CA -0.521 54.389 54.840 0.117 0.000 0.842 367 L CB 0.988 42.939 42.059 -0.180 0.000 1.224 367 L HN 0.106 nan 8.230 nan 0.000 0.430 368 R N 5.180 125.854 120.500 0.291 0.000 2.265 368 R HA 0.360 4.703 4.340 0.004 0.000 0.314 368 R C -2.418 174.062 176.300 0.300 0.000 1.053 368 R CA -1.498 54.753 56.100 0.253 0.000 0.931 368 R CB 1.040 31.430 30.300 0.149 0.000 1.024 368 R HN 0.201 nan 8.270 nan 0.000 0.457 369 P HA 0.010 nan 4.420 nan 0.000 0.271 369 P C -1.046 176.229 177.300 -0.041 0.000 1.216 369 P CA -0.179 62.912 63.100 -0.016 0.000 0.771 369 P CB 0.982 32.689 31.700 0.012 0.000 0.864 370 V N 3.455 123.297 119.914 -0.119 0.000 2.326 370 V HA 0.167 4.289 4.120 0.004 0.000 0.281 370 V C 0.487 176.527 176.094 -0.089 0.000 1.015 370 V CA -0.658 61.600 62.300 -0.069 0.000 0.823 370 V CB 0.889 32.686 31.823 -0.044 0.000 1.009 370 V HN 0.519 nan 8.190 nan 0.000 0.436 371 E N 4.260 124.422 120.200 -0.063 0.000 2.324 371 E HA 0.209 4.562 4.350 0.004 0.000 0.271 371 E C -1.163 175.407 176.600 -0.050 0.000 1.028 371 E CA 0.159 56.525 56.400 -0.057 0.000 0.890 371 E CB 1.162 30.838 29.700 -0.040 0.000 1.004 371 E HN 0.721 nan 8.360 nan 0.000 0.431 372 D N 3.747 124.117 120.400 -0.049 0.000 2.688 372 D HA 0.051 4.694 4.640 0.004 0.000 0.210 372 D C 0.674 176.953 176.300 -0.036 0.000 1.333 372 D CA -0.545 53.431 54.000 -0.041 0.000 0.920 372 D CB 1.396 42.170 40.800 -0.043 0.000 1.554 372 D HN 0.159 nan 8.370 nan 0.000 0.579 373 V N 3.220 123.116 119.914 -0.029 0.000 2.380 373 V HA -0.249 3.874 4.120 0.004 0.000 0.251 373 V C 2.533 178.613 176.094 -0.023 0.000 1.063 373 V CA 2.530 64.816 62.300 -0.024 0.000 1.055 373 V CB -0.724 31.087 31.823 -0.020 0.000 0.657 373 V HN 0.714 nan 8.190 nan 0.000 0.455 374 A N 0.444 123.250 122.820 -0.024 0.000 1.972 374 A HA -0.197 4.126 4.320 0.004 0.000 0.219 374 A C 2.273 179.842 177.584 -0.025 0.000 1.169 374 A CA 2.254 54.278 52.037 -0.022 0.000 0.635 374 A CB -0.698 18.289 19.000 -0.021 0.000 0.810 374 A HN 0.659 nan 8.150 nan 0.000 0.446 375 T N -2.430 112.105 114.554 -0.031 0.000 3.163 375 T HA 0.124 4.476 4.350 0.004 0.000 0.252 375 T C 1.284 175.963 174.700 -0.034 0.000 1.056 375 T CA 0.791 62.868 62.100 -0.037 0.000 0.947 375 T CB -0.341 68.497 68.868 -0.050 0.000 1.016 375 T HN 0.534 nan 8.240 nan 0.000 0.554 376 S N 1.396 117.080 115.700 -0.027 0.000 2.607 376 S HA -0.119 4.354 4.470 0.004 0.000 0.224 376 S C 1.922 176.516 174.600 -0.010 0.000 0.969 376 S CA 0.267 58.454 58.200 -0.022 0.000 0.927 376 S CB -0.521 62.667 63.200 -0.019 0.000 0.772 376 S HN 0.829 nan 8.310 nan 0.000 0.533 377 Q N 0.418 120.214 119.800 -0.007 0.000 2.291 377 Q HA 0.061 4.404 4.340 0.004 0.000 0.205 377 Q C -0.263 175.744 176.000 0.012 0.000 0.970 377 Q CA 1.016 56.821 55.803 0.003 0.000 0.876 377 Q CB -0.245 28.494 28.738 0.001 0.000 0.935 377 Q HN 0.410 nan 8.270 nan 0.000 0.455 378 D N 0.284 120.686 120.400 0.003 0.000 2.414 378 D HA 0.319 4.962 4.640 0.004 0.000 0.241 378 D C -1.190 175.113 176.300 0.004 0.000 1.008 378 D CA -0.689 53.321 54.000 0.018 0.000 1.001 378 D CB 1.298 42.094 40.800 -0.006 0.000 1.277 378 D HN 0.005 nan 8.370 nan 0.000 0.538 379 D N 0.265 120.691 120.400 0.042 0.000 2.233 379 D HA 0.351 4.993 4.640 0.004 0.000 0.240 379 D C -0.550 175.666 176.300 -0.141 0.000 1.074 379 D CA -0.099 53.869 54.000 -0.054 0.000 0.838 379 D CB 1.042 41.887 40.800 0.075 0.000 1.124 379 D HN 0.163 nan 8.370 nan 0.000 0.475 380 c N 2.539 120.909 118.600 -0.385 0.000 2.561 380 c HA 0.630 5.203 4.570 0.004 0.000 0.319 380 c C -0.762 173.003 174.090 -0.542 0.000 1.198 380 c CA -0.716 55.430 56.329 -0.305 0.000 1.665 380 c CB 0.199 42.609 42.510 -0.167 0.000 2.258 380 c HN 0.530 nan 8.230 nan 0.000 0.493 381 Y N 0.170 120.488 120.300 0.029 0.000 2.553 381 Y HA 0.525 5.078 4.550 0.004 0.000 0.347 381 Y C 0.087 176.064 175.900 0.128 0.000 1.019 381 Y CA -0.879 57.276 58.100 0.091 0.000 1.032 381 Y CB 1.230 39.768 38.460 0.130 0.000 1.284 381 Y HN 0.436 nan 8.280 nan 0.000 0.466 382 K N 1.546 122.120 120.400 0.289 0.000 2.182 382 K HA 0.346 4.669 4.320 0.004 0.000 0.262 382 K C -1.292 175.461 176.600 0.254 0.000 0.957 382 K CA -0.880 55.545 56.287 0.231 0.000 0.842 382 K CB 1.227 33.804 32.500 0.127 0.000 1.099 382 K HN 0.571 nan 8.250 nan 0.000 0.438 383 F N 2.285 122.176 119.950 -0.099 0.000 2.502 383 F HA 0.151 4.681 4.527 0.005 0.000 0.371 383 F C 0.363 176.152 175.800 -0.019 0.000 1.083 383 F CA -0.385 57.491 58.000 -0.206 0.000 1.174 383 F CB 0.566 39.072 39.000 -0.825 0.000 1.096 383 F HN 0.581 nan 8.300 nan 0.000 0.545 384 A N 7.927 130.602 122.820 -0.242 0.000 2.708 384 A HA 0.428 4.751 4.320 0.004 0.000 0.293 384 A C -0.036 177.368 177.584 -0.300 0.000 1.303 384 A CA -0.277 51.658 52.037 -0.170 0.000 0.949 384 A CB -0.974 18.025 19.000 -0.002 0.000 1.121 384 A HN 0.618 nan 8.150 nan 0.000 0.542 385 I N 1.222 121.371 120.570 -0.702 0.000 2.433 385 I HA 0.456 4.629 4.170 0.004 0.000 0.292 385 I C -0.017 176.015 176.117 -0.143 0.000 1.001 385 I CA -0.389 60.640 61.300 -0.451 0.000 1.119 385 I CB 2.243 39.888 38.000 -0.593 0.000 1.289 385 I HN 0.309 nan 8.210 nan 0.000 0.438 386 S N 4.176 119.862 115.700 -0.023 0.000 2.607 386 S HA 0.507 4.979 4.470 0.004 0.000 0.273 386 S C -0.969 173.338 174.600 -0.489 0.000 1.148 386 S CA -1.002 57.064 58.200 -0.224 0.000 0.833 386 S CB 1.863 64.963 63.200 -0.166 0.000 1.130 386 S HN 0.655 nan 8.310 nan 0.000 0.470 387 Q N 0.494 119.751 119.800 -0.904 0.000 2.260 387 Q HA 0.739 5.082 4.340 0.004 0.000 0.242 387 Q C -0.500 175.323 176.000 -0.296 0.000 0.932 387 Q CA -0.534 54.864 55.803 -0.677 0.000 0.891 387 Q CB 1.325 29.580 28.738 -0.804 0.000 1.222 387 Q HN 0.687 nan 8.270 nan 0.000 0.453 388 S N 0.360 115.950 115.700 -0.185 0.000 2.549 388 S HA 0.390 4.862 4.470 0.004 0.000 0.280 388 S C -0.334 174.183 174.600 -0.139 0.000 1.109 388 S CA -0.213 57.900 58.200 -0.145 0.000 0.905 388 S CB 1.708 64.828 63.200 -0.133 0.000 1.081 388 S HN 0.790 nan 8.310 nan 0.000 0.477 389 S N 1.092 116.708 115.700 -0.141 0.000 2.554 389 S HA 0.159 4.632 4.470 0.004 0.000 0.226 389 S C 0.729 175.189 174.600 -0.234 0.000 0.980 389 S CA 0.404 58.507 58.200 -0.162 0.000 0.939 389 S CB -0.210 62.934 63.200 -0.093 0.000 0.832 389 S HN 0.928 nan 8.310 nan 0.000 0.486 390 T N -2.142 112.273 114.554 -0.231 0.000 3.288 390 T HA 0.626 4.978 4.350 0.004 0.000 0.293 390 T C 0.823 175.354 174.700 -0.283 0.000 1.008 390 T CA 0.046 62.001 62.100 -0.242 0.000 0.929 390 T CB 0.111 68.876 68.868 -0.171 0.000 1.152 390 T HN 1.260 nan 8.240 nan 0.000 0.517 391 G N 1.078 109.688 108.800 -0.316 0.000 2.566 391 G HA2 -0.002 3.960 3.960 0.004 0.000 0.599 391 G HA3 -0.002 3.960 3.960 0.004 0.000 0.599 391 G C -0.484 174.319 174.900 -0.162 0.000 1.292 391 G CA -0.664 44.280 45.100 -0.260 0.000 0.922 391 G HN 0.455 nan 8.290 nan 0.000 0.514 392 T N 0.037 114.532 114.554 -0.099 0.000 2.901 392 T HA 0.477 4.829 4.350 0.004 0.000 0.301 392 T C 0.386 175.041 174.700 -0.076 0.000 1.012 392 T CA 0.226 62.294 62.100 -0.055 0.000 1.135 392 T CB 1.276 70.139 68.868 -0.008 0.000 0.936 392 T HN 1.155 nan 8.240 nan 0.000 0.539 393 V N 5.025 124.905 119.914 -0.056 0.000 2.376 393 V HA 0.313 4.436 4.120 0.004 0.000 0.287 393 V C -0.025 176.069 176.094 0.000 0.000 1.015 393 V CA -0.699 61.575 62.300 -0.042 0.000 0.834 393 V CB 1.350 33.142 31.823 -0.052 0.000 1.001 393 V HN 0.894 nan 8.190 nan 0.000 0.428 394 M N 4.628 124.247 119.600 0.031 0.000 2.497 394 M HA 0.397 4.879 4.480 0.004 0.000 0.336 394 M C 0.956 177.314 176.300 0.097 0.000 1.378 394 M CA 0.170 55.507 55.300 0.062 0.000 1.375 394 M CB 0.529 33.175 32.600 0.077 0.000 1.337 394 M HN 0.789 nan 8.290 nan 0.000 0.461 395 G N 0.976 109.825 108.800 0.081 0.000 2.510 395 G HA2 0.514 4.477 3.960 0.004 0.000 0.280 395 G HA3 0.514 4.477 3.960 0.004 0.000 0.280 395 G C 0.851 175.824 174.900 0.121 0.000 1.386 395 G CA -0.065 45.090 45.100 0.092 0.000 1.047 395 G HN 0.703 nan 8.290 nan 0.000 0.527 396 A N -1.097 121.799 122.820 0.126 0.000 1.978 396 A HA -0.030 4.293 4.320 0.004 0.000 0.220 396 A C 2.529 180.207 177.584 0.156 0.000 1.170 396 A CA 2.795 54.927 52.037 0.158 0.000 0.636 396 A CB -0.904 18.237 19.000 0.235 0.000 0.810 396 A HN 1.324 nan 8.150 nan 0.000 0.448 397 V N -2.553 117.442 119.914 0.136 0.000 2.759 397 V HA -0.116 4.006 4.120 0.004 0.000 0.256 397 V C 1.951 178.134 176.094 0.148 0.000 1.080 397 V CA 1.444 63.822 62.300 0.129 0.000 1.101 397 V CB -0.762 31.128 31.823 0.112 0.000 0.698 397 V HN 0.408 nan 8.190 nan 0.000 0.477 398 I N -0.165 120.506 120.570 0.169 0.000 2.400 398 I HA 0.001 4.173 4.170 0.004 0.000 0.248 398 I C 2.578 178.915 176.117 0.367 0.000 1.109 398 I CA 1.625 63.066 61.300 0.236 0.000 1.425 398 I CB -0.742 37.359 38.000 0.167 0.000 1.094 398 I HN 0.331 nan 8.210 nan 0.000 0.425 399 M N 0.151 119.921 119.600 0.283 0.000 2.254 399 M HA -0.090 4.392 4.480 0.004 0.000 0.265 399 M C 0.491 176.918 176.300 0.211 0.000 1.066 399 M CA 0.804 56.286 55.300 0.303 0.000 1.123 399 M CB -0.326 32.377 32.600 0.171 0.000 1.388 399 M HN 0.088 nan 8.290 nan 0.000 0.425 400 E N 0.440 120.701 120.200 0.102 0.000 2.415 400 E HA 0.131 4.484 4.350 0.004 0.000 0.263 400 E C 0.942 177.463 176.600 -0.132 0.000 0.995 400 E CA 0.571 56.973 56.400 0.003 0.000 0.915 400 E CB 0.250 29.976 29.700 0.044 0.000 0.951 400 E HN 0.496 nan 8.360 nan 0.000 0.449 401 G N 2.759 111.468 108.800 -0.152 0.000 2.179 401 G HA2 -0.295 3.668 3.960 0.004 0.000 0.260 401 G HA3 -0.295 3.668 3.960 0.004 0.000 0.260 401 G C -0.157 174.445 174.900 -0.497 0.000 0.977 401 G CA -0.157 44.763 45.100 -0.300 0.000 0.641 401 G HN 0.439 nan 8.290 nan 0.000 0.533 402 F N -1.088 118.927 119.950 0.109 0.000 2.538 402 F HA 0.669 5.198 4.527 0.004 0.000 0.325 402 F C 0.036 175.913 175.800 0.128 0.000 1.066 402 F CA -1.642 56.437 58.000 0.131 0.000 0.946 402 F CB 1.357 40.474 39.000 0.194 0.000 1.199 402 F HN -0.003 nan 8.300 nan 0.000 0.473 403 Y N 2.404 122.794 120.300 0.149 0.000 2.367 403 Y HA 0.604 5.156 4.550 0.004 0.000 0.342 403 Y C -0.953 174.830 175.900 -0.195 0.000 0.979 403 Y CA -1.292 56.794 58.100 -0.023 0.000 1.161 403 Y CB 0.809 39.247 38.460 -0.038 0.000 1.155 403 Y HN 0.273 nan 8.280 nan 0.000 0.503 404 V N 7.441 127.028 119.914 -0.546 0.000 2.378 404 V HA 0.362 4.485 4.120 0.004 0.000 0.288 404 V C -0.682 174.851 176.094 -0.935 0.000 1.016 404 V CA -1.008 60.785 62.300 -0.845 0.000 0.840 404 V CB 1.309 32.715 31.823 -0.695 0.000 0.994 404 V HN 0.536 nan 8.190 nan 0.000 0.431 405 V N 5.579 124.879 119.914 -1.022 0.000 2.350 405 V HA 0.415 4.538 4.120 0.004 0.000 0.276 405 V C -0.370 175.235 176.094 -0.815 0.000 1.028 405 V CA -0.299 61.536 62.300 -0.774 0.000 0.860 405 V CB 1.077 32.561 31.823 -0.566 0.000 0.990 405 V HN 0.715 nan 8.190 nan 0.000 0.453 406 F N 2.923 122.374 119.950 -0.832 0.000 2.451 406 F HA 0.271 4.801 4.527 0.005 0.000 0.356 406 F C 0.810 176.254 175.800 -0.594 0.000 1.178 406 F CA -0.404 57.038 58.000 -0.929 0.000 1.210 406 F CB 0.412 38.324 39.000 -1.813 0.000 1.504 406 F HN 0.436 nan 8.300 nan 0.000 0.598 407 D N 2.880 123.164 120.400 -0.194 0.000 2.558 407 D HA 0.109 4.752 4.640 0.004 0.000 0.221 407 D C 1.399 177.729 176.300 0.049 0.000 1.143 407 D CA 0.072 54.036 54.000 -0.059 0.000 1.010 407 D CB 0.254 41.029 40.800 -0.042 0.000 1.068 407 D HN 0.422 nan 8.370 nan 0.000 0.511 408 R N 1.597 122.163 120.500 0.110 0.000 2.096 408 R HA -0.092 4.250 4.340 0.004 0.000 0.235 408 R C 2.149 178.568 176.300 0.199 0.000 1.127 408 R CA 1.382 57.638 56.100 0.260 0.000 0.968 408 R CB -0.088 30.411 30.300 0.331 0.000 0.861 408 R HN 0.365 nan 8.270 nan 0.000 0.440 409 A N 1.229 124.134 122.820 0.142 0.000 1.917 409 A HA -0.181 4.142 4.320 0.004 0.000 0.219 409 A C 1.780 179.398 177.584 0.057 0.000 1.182 409 A CA 1.454 53.550 52.037 0.099 0.000 0.633 409 A CB -0.244 18.802 19.000 0.076 0.000 0.819 409 A HN 0.237 nan 8.150 nan 0.000 0.448 410 R N -1.402 119.113 120.500 0.026 0.000 2.468 410 R HA 0.185 4.528 4.340 0.004 0.000 0.280 410 R C -0.491 175.814 176.300 0.010 0.000 0.963 410 R CA -0.064 56.026 56.100 -0.016 0.000 1.083 410 R CB 0.204 30.444 30.300 -0.101 0.000 1.200 410 R HN 0.432 nan 8.270 nan 0.000 0.541 411 K N 1.702 122.144 120.400 0.072 0.000 3.148 411 K HA -0.240 4.083 4.320 0.004 0.000 0.267 411 K C -0.619 176.046 176.600 0.108 0.000 0.996 411 K CA 1.010 57.362 56.287 0.108 0.000 0.737 411 K CB -1.182 31.360 32.500 0.070 0.000 1.308 411 K HN 0.471 nan 8.250 nan 0.000 0.470 412 R N -0.753 119.807 120.500 0.101 0.000 2.739 412 R HA 0.682 5.025 4.340 0.004 0.000 0.271 412 R C -0.991 175.368 176.300 0.099 0.000 1.010 412 R CA -1.132 55.040 56.100 0.120 0.000 0.897 412 R CB 1.376 31.714 30.300 0.064 0.000 1.236 412 R HN 0.054 nan 8.270 nan 0.000 0.466 413 I N 1.005 121.637 120.570 0.104 0.000 2.436 413 I HA 0.445 4.618 4.170 0.004 0.000 0.289 413 I C 0.022 176.054 176.117 -0.142 0.000 1.010 413 I CA -0.956 60.238 61.300 -0.178 0.000 1.098 413 I CB 2.321 40.119 38.000 -0.337 0.000 1.266 413 I HN 0.876 nan 8.210 nan 0.000 0.434 414 G N 5.310 113.809 108.800 -0.502 0.000 2.371 414 G HA2 0.705 4.668 3.960 0.004 0.000 0.326 414 G HA3 0.705 4.668 3.960 0.004 0.000 0.326 414 G C -1.306 173.061 174.900 -0.888 0.000 1.127 414 G CA -0.222 44.347 45.100 -0.886 0.000 0.885 414 G HN 0.325 nan 8.290 nan 0.000 0.477 415 F N 0.658 120.286 119.950 -0.537 0.000 2.520 415 F HA 0.740 5.270 4.527 0.005 0.000 0.322 415 F C 0.453 176.075 175.800 -0.297 0.000 1.103 415 F CA -0.502 57.285 58.000 -0.355 0.000 0.926 415 F CB 2.713 41.568 39.000 -0.241 0.000 1.154 415 F HN 0.708 nan 8.300 nan 0.000 0.453 416 A N 1.530 124.357 122.820 0.011 0.000 2.556 416 A HA 0.763 5.086 4.320 0.004 0.000 0.294 416 A C -1.418 176.368 177.584 0.337 0.000 1.091 416 A CA -0.843 51.253 52.037 0.099 0.000 0.704 416 A CB 1.123 20.035 19.000 -0.148 0.000 1.300 416 A HN 0.447 nan 8.150 nan 0.000 0.406 417 V N 1.572 121.683 119.914 0.328 0.000 2.599 417 V HA 0.282 4.405 4.120 0.004 0.000 0.300 417 V C 1.141 177.361 176.094 0.209 0.000 1.034 417 V CA 0.379 62.844 62.300 0.275 0.000 1.115 417 V CB 1.124 33.006 31.823 0.099 0.000 0.934 417 V HN 0.908 nan 8.190 nan 0.000 0.485 418 S N 3.792 119.581 115.700 0.147 0.000 2.584 418 S HA 0.467 4.940 4.470 0.004 0.000 0.273 418 S C 1.368 176.048 174.600 0.134 0.000 1.311 418 S CA -0.096 58.188 58.200 0.139 0.000 1.034 418 S CB 1.459 64.718 63.200 0.099 0.000 0.939 418 S HN 0.980 nan 8.310 nan 0.000 0.513 419 A N 2.546 125.418 122.820 0.086 0.000 2.024 419 A HA -0.044 4.279 4.320 0.004 0.000 0.220 419 A C 1.384 179.029 177.584 0.102 0.000 1.164 419 A CA 1.329 53.417 52.037 0.086 0.000 0.643 419 A CB -1.314 17.680 19.000 -0.010 0.000 0.806 419 A HN 1.191 nan 8.150 nan 0.000 0.451 420 c N 0.840 119.475 118.600 0.059 0.000 2.223 420 c HA 0.772 5.345 4.570 0.004 0.000 0.324 420 c C -0.272 173.826 174.090 0.014 0.000 1.196 420 c CA -0.831 55.486 56.329 -0.020 0.000 1.628 420 c CB -1.021 41.474 42.510 -0.025 0.000 2.229 420 c HN 0.583 nan 8.230 nan 0.000 0.486 421 H N 2.101 121.132 119.070 -0.064 0.000 2.961 421 H HA 0.557 5.116 4.556 0.004 0.000 0.371 421 H C 0.293 175.622 175.328 0.002 0.000 1.190 421 H CA -0.255 55.741 56.048 -0.087 0.000 1.138 421 H CB 1.272 30.950 29.762 -0.141 0.000 1.816 421 H HN 0.442 nan 8.280 nan 0.000 0.551 422 V N -0.678 119.262 119.914 0.045 0.000 2.283 422 V HA -0.045 4.077 4.120 0.004 0.000 0.239 422 V C 1.133 177.309 176.094 0.137 0.000 1.035 422 V CA 1.285 63.574 62.300 -0.018 0.000 1.018 422 V CB -1.304 30.431 31.823 -0.148 0.000 0.658 422 V HN 1.190 nan 8.190 nan 0.000 0.459 423 H N 2.984 122.016 119.070 -0.062 0.000 2.892 423 H HA -0.182 4.376 4.556 0.004 0.000 0.300 423 H C -0.595 174.672 175.328 -0.102 0.000 0.938 423 H CA 0.714 56.735 56.048 -0.045 0.000 1.225 423 H CB -1.234 28.575 29.762 0.078 0.000 1.053 423 H HN 0.805 nan 8.280 nan 0.000 0.703 424 D N 1.255 121.508 120.400 -0.246 0.000 2.624 424 D HA 0.198 4.841 4.640 0.004 0.000 0.257 424 D C 1.389 177.533 176.300 -0.260 0.000 1.167 424 D CA -0.063 53.755 54.000 -0.303 0.000 1.086 424 D CB 0.115 40.839 40.800 -0.127 0.000 1.210 424 D HN 0.696 nan 8.370 nan 0.000 0.631 425 E N -0.555 119.474 120.200 -0.285 0.000 2.482 425 E HA -0.034 4.319 4.350 0.004 0.000 0.196 425 E C 0.791 177.115 176.600 -0.459 0.000 1.047 425 E CA 0.569 56.732 56.400 -0.395 0.000 0.869 425 E CB -0.364 29.017 29.700 -0.531 0.000 0.836 425 E HN 0.516 nan 8.360 nan 0.000 0.520 426 F N 0.780 120.737 119.950 0.012 0.000 2.553 426 F HA 0.341 4.871 4.527 0.004 0.000 0.282 426 F C 1.327 177.155 175.800 0.046 0.000 1.089 426 F CA -0.156 57.864 58.000 0.032 0.000 1.411 426 F CB 0.545 39.565 39.000 0.033 0.000 1.125 426 F HN -0.234 nan 8.300 nan 0.000 0.610 427 R N -0.497 120.138 120.500 0.225 0.000 2.744 427 R HA 0.626 4.968 4.340 0.004 0.000 0.279 427 R C -1.227 175.159 176.300 0.143 0.000 0.977 427 R CA -0.578 55.619 56.100 0.162 0.000 0.906 427 R CB 2.216 32.603 30.300 0.146 0.000 1.197 427 R HN -0.189 nan 8.270 nan 0.000 0.463 428 T N 0.847 115.468 114.554 0.111 0.000 2.921 428 T HA 0.435 4.788 4.350 0.004 0.000 0.297 428 T C -0.431 174.297 174.700 0.046 0.000 1.013 428 T CA -0.676 61.475 62.100 0.085 0.000 0.990 428 T CB 1.871 70.748 68.868 0.014 0.000 1.023 428 T HN 0.717 nan 8.240 nan 0.000 0.447 429 A N 2.208 125.041 122.820 0.022 0.000 2.520 429 A HA 0.685 5.008 4.320 0.004 0.000 0.235 429 A C 0.406 178.041 177.584 0.085 0.000 1.065 429 A CA -0.084 51.978 52.037 0.043 0.000 0.764 429 A CB -0.154 18.792 19.000 -0.091 0.000 1.002 429 A HN 1.255 nan 8.150 nan 0.000 0.502 430 A N 0.895 123.838 122.820 0.205 0.000 2.572 430 A HA 0.653 4.975 4.320 0.004 0.000 0.295 430 A C -1.165 176.529 177.584 0.184 0.000 1.072 430 A CA -0.427 51.707 52.037 0.162 0.000 0.691 430 A CB 1.531 20.575 19.000 0.072 0.000 1.291 430 A HN 1.387 nan 8.150 nan 0.000 0.404 431 V N 2.447 122.440 119.914 0.132 0.000 2.443 431 V HA 0.627 4.749 4.120 0.004 0.000 0.293 431 V C -0.460 175.616 176.094 -0.029 0.000 1.021 431 V CA -0.292 62.025 62.300 0.029 0.000 0.848 431 V CB 1.074 32.960 31.823 0.105 0.000 0.998 431 V HN 1.039 nan 8.190 nan 0.000 0.424 432 E N 3.666 123.740 120.200 -0.210 0.000 2.412 432 E HA 0.886 5.238 4.350 0.004 0.000 0.279 432 E C -0.410 175.866 176.600 -0.540 0.000 0.984 432 E CA -0.810 55.427 56.400 -0.271 0.000 0.788 432 E CB 2.939 32.618 29.700 -0.036 0.000 1.277 432 E HN 0.790 nan 8.360 nan 0.000 0.455 433 G N 0.838 109.211 108.800 -0.712 0.000 2.340 433 G HA2 0.456 4.418 3.960 0.004 0.000 0.299 433 G HA3 0.456 4.418 3.960 0.004 0.000 0.299 433 G C -3.026 171.615 174.900 -0.431 0.000 1.291 433 G CA -0.719 43.834 45.100 -0.912 0.000 0.841 433 G HN 0.525 nan 8.290 nan 0.000 0.500 434 P HA 0.714 nan 4.420 nan 0.000 0.284 434 P C -1.464 175.554 177.300 -0.470 0.000 1.258 434 P CA -0.412 62.550 63.100 -0.230 0.000 0.824 434 P CB 1.199 32.990 31.700 0.152 0.000 1.038 435 F N -0.346 119.617 119.950 0.022 0.000 2.522 435 F HA 0.457 4.987 4.527 0.004 0.000 0.324 435 F C 0.267 176.101 175.800 0.056 0.000 1.077 435 F CA -0.884 57.149 58.000 0.055 0.000 0.944 435 F CB 1.982 41.052 39.000 0.116 0.000 1.175 435 F HN -0.047 nan 8.300 nan 0.000 0.468 436 V N 1.259 121.296 119.914 0.206 0.000 2.628 436 V HA 0.578 4.700 4.120 0.004 0.000 0.306 436 V C -0.468 175.683 176.094 0.095 0.000 1.045 436 V CA -0.566 61.810 62.300 0.127 0.000 0.905 436 V CB 2.273 34.147 31.823 0.085 0.000 0.997 436 V HN 0.807 nan 8.190 nan 0.000 0.436 437 T N 3.460 118.052 114.554 0.063 0.000 2.824 437 T HA 0.510 4.863 4.350 0.004 0.000 0.282 437 T C 0.959 175.673 174.700 0.023 0.000 0.993 437 T CA 0.119 62.234 62.100 0.026 0.000 0.967 437 T CB 1.555 70.427 68.868 0.007 0.000 0.960 437 T HN 0.639 nan 8.240 nan 0.000 0.441 438 L N 1.412 122.643 121.223 0.013 0.000 2.072 438 L HA 0.178 4.521 4.340 0.004 0.000 0.205 438 L C 1.266 178.140 176.870 0.007 0.000 1.079 438 L CA 1.379 56.226 54.840 0.011 0.000 0.752 438 L CB -0.920 41.143 42.059 0.007 0.000 0.906 438 L HN 0.767 nan 8.230 nan 0.000 0.436 439 D N -0.347 120.053 120.400 -0.000 0.000 2.450 439 D HA 0.144 4.787 4.640 0.004 0.000 0.247 439 D C 0.802 177.104 176.300 0.003 0.000 1.162 439 D CA 0.072 54.070 54.000 -0.003 0.000 0.879 439 D CB 0.932 41.725 40.800 -0.011 0.000 1.163 439 D HN 0.518 nan 8.370 nan 0.000 0.472 440 M N 2.179 121.781 119.600 0.004 0.000 2.505 440 M HA 0.055 4.538 4.480 0.004 0.000 0.230 440 M C 0.743 177.047 176.300 0.007 0.000 1.153 440 M CA -0.144 55.162 55.300 0.009 0.000 0.997 440 M CB 0.087 32.692 32.600 0.009 0.000 1.606 440 M HN 0.386 nan 8.290 nan 0.000 0.481 441 E N 2.405 122.606 120.200 0.001 0.000 2.414 441 E HA -0.056 4.297 4.350 0.004 0.000 0.263 441 E C -0.626 175.979 176.600 0.009 0.000 1.000 441 E CA -0.099 56.300 56.400 -0.002 0.000 0.914 441 E CB 0.691 30.384 29.700 -0.011 0.000 0.948 441 E HN 0.112 nan 8.360 nan 0.000 0.444 442 D N 3.162 123.567 120.400 0.009 0.000 2.348 442 D HA 0.015 4.657 4.640 0.004 0.000 0.253 442 D C -0.145 176.173 176.300 0.029 0.000 1.161 442 D CA -0.395 53.618 54.000 0.022 0.000 0.876 442 D CB 0.706 41.517 40.800 0.017 0.000 1.160 442 D HN 0.356 nan 8.370 nan 0.000 0.459 443 c N 3.554 122.183 118.600 0.050 0.000 2.626 443 c HA 0.374 4.946 4.570 0.004 0.000 0.266 443 c C 1.402 175.554 174.090 0.102 0.000 1.317 443 c CA -0.077 56.293 56.329 0.068 0.000 1.716 443 c CB -1.049 41.512 42.510 0.085 0.000 1.819 443 c HN 0.723 nan 8.230 nan 0.000 0.578 444 G N -1.051 107.807 108.800 0.098 0.000 2.398 444 G HA2 0.180 4.143 3.960 0.004 0.000 0.246 444 G HA3 0.180 4.143 3.960 0.004 0.000 0.246 444 G C 0.205 175.193 174.900 0.147 0.000 1.289 444 G CA 0.016 45.195 45.100 0.132 0.000 0.869 444 G HN 0.454 nan 8.290 nan 0.000 0.543 445 Y N 2.342 122.694 120.300 0.085 0.000 2.263 445 Y HA 0.023 4.576 4.550 0.004 0.000 0.292 445 Y C 1.322 177.264 175.900 0.070 0.000 1.130 445 Y CA 0.892 59.046 58.100 0.089 0.000 1.179 445 Y CB 0.273 38.826 38.460 0.155 0.000 0.998 445 Y HN 0.419 nan 8.280 nan 0.000 0.532 446 N N 0.257 119.032 118.700 0.125 0.000 2.489 446 N HA 0.549 5.292 4.740 0.004 0.000 0.284 446 N C -0.260 175.241 175.510 -0.015 0.000 1.158 446 N CA 0.880 53.943 53.050 0.022 0.000 0.965 446 N CB 1.526 40.072 38.487 0.099 0.000 1.195 446 N HN 0.202 nan 8.380 nan 0.000 0.506 447 I N 0.000 120.545 120.570 -0.041 0.000 2.984 447 I HA 0.000 4.173 4.170 0.004 0.000 0.288 447 I CA 0.000 nan 61.300 nan 0.000 1.566 447 I CB 0.000 nan 38.000 nan 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494