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 2xfk_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 XXXXXXXXXV 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 0.000 176.668 176.600 0.114 0.000 1.382 62 E CA 0.000 56.456 56.400 0.094 0.000 0.976 62 E CB 0.000 29.758 29.700 0.097 0.000 0.812 63 M N 1.487 121.145 119.600 0.096 0.000 2.435 63 M HA 0.217 4.699 4.480 0.004 0.000 0.265 63 M C 0.380 176.725 176.300 0.075 0.000 1.104 63 M CA 0.294 55.655 55.300 0.102 0.000 1.140 63 M CB 0.692 33.357 32.600 0.109 0.000 1.372 63 M HN -0.067 nan 8.290 nan 0.000 0.456 64 V N 2.202 122.149 119.914 0.055 0.000 2.763 64 V HA -0.112 4.010 4.120 0.004 0.000 0.306 64 V C 0.571 176.671 176.094 0.010 0.000 1.059 64 V CA 0.735 63.055 62.300 0.033 0.000 1.138 64 V CB 0.495 32.329 31.823 0.018 0.000 0.940 64 V HN 0.568 nan 8.190 nan 0.000 0.489 65 D N 2.615 123.018 120.400 0.004 0.000 2.870 65 D HA -0.184 4.458 4.640 0.004 0.000 0.228 65 D C 0.925 177.197 176.300 -0.048 0.000 1.147 65 D CA 1.098 55.087 54.000 -0.018 0.000 0.757 65 D CB -0.770 40.013 40.800 -0.028 0.000 1.091 65 D HN 0.884 nan 8.370 nan 0.000 0.429 66 N N -0.152 118.535 118.700 -0.023 0.000 2.398 66 N HA 0.032 4.774 4.740 0.004 0.000 0.188 66 N C 0.374 175.870 175.510 -0.024 0.000 1.122 66 N CA 0.183 53.214 53.050 -0.032 0.000 0.866 66 N CB -0.004 38.514 38.487 0.052 0.000 0.970 66 N HN 0.387 nan 8.380 nan 0.000 0.462 67 L N 0.091 121.295 121.223 -0.032 0.000 2.331 67 L HA 0.553 4.896 4.340 0.004 0.000 0.275 67 L C 0.416 177.199 176.870 -0.145 0.000 1.022 67 L CA -0.868 53.932 54.840 -0.066 0.000 0.812 67 L CB 1.621 43.693 42.059 0.020 0.000 1.257 67 L HN -0.071 nan 8.230 nan 0.000 0.435 68 R N 0.304 120.549 120.500 -0.425 0.000 2.905 68 R HA 0.897 5.240 4.340 0.004 0.000 0.260 68 R C -0.646 175.209 176.300 -0.742 0.000 1.086 68 R CA -0.902 54.882 56.100 -0.527 0.000 0.978 68 R CB 2.302 32.271 30.300 -0.551 0.000 1.215 68 R HN 0.814 nan 8.270 nan 0.000 0.480 69 G N 0.284 108.807 108.800 -0.461 0.000 2.441 69 G HA2 0.316 4.279 3.960 0.004 0.000 0.294 69 G HA3 0.316 4.279 3.960 0.004 0.000 0.294 69 G C -1.982 172.847 174.900 -0.119 0.000 1.393 69 G CA -0.725 44.194 45.100 -0.301 0.000 0.796 69 G HN 0.372 nan 8.290 nan 0.000 0.494 70 K N 0.127 120.496 120.400 -0.052 0.000 2.270 70 K HA 0.632 4.954 4.320 0.004 0.000 0.255 70 K C 0.444 176.983 176.600 -0.100 0.000 0.936 70 K CA -0.406 55.852 56.287 -0.049 0.000 0.809 70 K CB 1.723 34.228 32.500 0.008 0.000 1.131 70 K HN 0.739 nan 8.250 nan 0.000 0.427 71 S N 2.746 118.394 115.700 -0.087 0.000 2.558 71 S HA 0.189 4.662 4.470 0.004 0.000 0.293 71 S C 1.066 175.653 174.600 -0.022 0.000 1.292 71 S CA 1.453 59.617 58.200 -0.059 0.000 1.063 71 S CB -0.224 62.967 63.200 -0.015 0.000 0.831 71 S HN 1.056 nan 8.310 nan 0.000 0.499 72 G N 3.738 112.540 108.800 0.003 0.000 2.184 72 G HA2 -0.241 3.722 3.960 0.004 0.000 0.264 72 G HA3 -0.241 3.722 3.960 0.004 0.000 0.264 72 G C 0.443 175.370 174.900 0.044 0.000 0.975 72 G CA 0.716 45.833 45.100 0.030 0.000 0.642 72 G HN 0.771 nan 8.290 nan 0.000 0.536 73 Q N -0.505 119.324 119.800 0.049 0.000 2.164 73 Q HA 0.465 4.808 4.340 0.004 0.000 0.226 73 Q C 0.957 177.112 176.000 0.258 0.000 0.813 73 Q CA 0.254 56.144 55.803 0.145 0.000 0.978 73 Q CB 1.838 30.645 28.738 0.115 0.000 1.149 73 Q HN 1.703 nan 8.270 nan 0.000 0.489 74 G N 0.888 109.743 108.800 0.091 0.000 2.629 74 G HA2 -0.200 3.763 3.960 0.004 0.000 0.686 74 G HA3 -0.200 3.763 3.960 0.004 0.000 0.686 74 G C -1.390 173.499 174.900 -0.018 0.000 1.232 74 G CA -0.990 44.141 45.100 0.052 0.000 0.803 74 G HN 0.098 nan 8.290 nan 0.000 0.638 75 Y N 0.099 120.390 120.300 -0.015 0.000 2.361 75 Y HA 0.706 5.258 4.550 0.004 0.000 0.332 75 Y C 0.731 176.607 175.900 -0.040 0.000 1.101 75 Y CA -0.093 57.973 58.100 -0.058 0.000 1.137 75 Y CB 1.742 40.154 38.460 -0.081 0.000 1.207 75 Y HN 0.815 nan 8.280 nan 0.000 0.463 76 Y N -0.390 119.966 120.300 0.093 0.000 2.553 76 Y HA 0.798 5.350 4.550 0.004 0.000 0.347 76 Y C -1.770 174.165 175.900 0.059 0.000 1.019 76 Y CA -1.677 56.443 58.100 0.033 0.000 1.032 76 Y CB 0.875 39.381 38.460 0.077 0.000 1.284 76 Y HN 0.427 nan 8.280 nan 0.000 0.466 77 V N 2.067 122.111 119.914 0.218 0.000 2.715 77 V HA 0.387 4.510 4.120 0.004 0.000 0.310 77 V C -0.615 175.601 176.094 0.204 0.000 1.054 77 V CA -0.835 61.552 62.300 0.145 0.000 0.928 77 V CB 1.765 33.613 31.823 0.043 0.000 1.007 77 V HN 0.976 nan 8.190 nan 0.000 0.437 78 E N 5.301 125.622 120.200 0.202 0.000 2.338 78 E HA 0.434 4.787 4.350 0.004 0.000 0.272 78 E C -0.793 175.869 176.600 0.104 0.000 1.029 78 E CA -0.143 56.367 56.400 0.183 0.000 0.872 78 E CB 0.795 30.630 29.700 0.226 0.000 1.015 78 E HN 0.653 nan 8.360 nan 0.000 0.417 79 M N 2.034 121.678 119.600 0.073 0.000 2.631 79 M HA 0.327 4.809 4.480 0.004 0.000 0.288 79 M C -0.600 175.722 176.300 0.037 0.000 1.260 79 M CA -0.964 54.352 55.300 0.027 0.000 0.842 79 M CB 2.455 35.051 32.600 -0.007 0.000 1.743 79 M HN 0.566 nan 8.290 nan 0.000 0.461 80 T N -0.368 114.202 114.554 0.026 0.000 2.887 80 T HA 0.825 5.178 4.350 0.004 0.000 0.288 80 T C -0.702 174.021 174.700 0.038 0.000 1.021 80 T CA -0.768 61.351 62.100 0.031 0.000 1.000 80 T CB 1.591 70.476 68.868 0.027 0.000 1.034 80 T HN 0.673 nan 8.240 nan 0.000 0.467 81 V N -0.979 118.945 119.914 0.017 0.000 2.735 81 V HA 0.991 5.113 4.120 0.004 0.000 0.310 81 V C 0.481 176.618 176.094 0.072 0.000 1.061 81 V CA 0.081 62.371 62.300 -0.017 0.000 0.913 81 V CB 0.609 32.257 31.823 -0.292 0.000 1.005 81 V HN 2.021 nan 8.190 nan 0.000 0.428 82 G N 2.031 110.912 108.800 0.134 0.000 2.756 82 G HA2 0.178 4.141 3.960 0.004 0.000 0.678 82 G HA3 0.178 4.141 3.960 0.004 0.000 0.678 82 G C -0.322 174.656 174.900 0.130 0.000 1.349 82 G CA -0.135 45.088 45.100 0.205 0.000 0.847 82 G HN 1.962 nan 8.290 nan 0.000 0.548 83 S N 1.611 117.383 115.700 0.121 0.000 2.707 83 S HA 0.754 5.227 4.470 0.004 0.000 0.303 83 S C -2.157 172.483 174.600 0.066 0.000 1.132 83 S CA -0.560 57.688 58.200 0.080 0.000 1.046 83 S CB 1.813 65.055 63.200 0.071 0.000 1.004 83 S HN 0.727 nan 8.310 nan 0.000 0.483 84 P HA 0.314 nan 4.420 nan 0.000 0.272 84 P C -2.897 174.433 177.300 0.050 0.000 1.240 84 P CA -1.547 61.577 63.100 0.040 0.000 0.791 84 P CB -0.716 30.999 31.700 0.025 0.000 0.978 85 P HA 0.167 nan 4.420 nan 0.000 0.271 85 P C -0.640 176.685 177.300 0.042 0.000 1.220 85 P CA 0.300 63.427 63.100 0.046 0.000 0.768 85 P CB 0.258 31.977 31.700 0.031 0.000 0.848 86 Q N 1.414 121.248 119.800 0.057 0.000 2.340 86 Q HA 0.305 4.648 4.340 0.004 0.000 0.259 86 Q C -0.234 175.787 176.000 0.035 0.000 0.964 86 Q CA -0.434 55.398 55.803 0.048 0.000 0.900 86 Q CB 0.864 29.658 28.738 0.092 0.000 1.228 86 Q HN 0.353 nan 8.270 nan 0.000 0.449 87 T N 3.936 118.506 114.554 0.026 0.000 2.851 87 T HA 0.426 4.779 4.350 0.004 0.000 0.298 87 T C -0.163 174.557 174.700 0.033 0.000 0.977 87 T CA -0.035 62.084 62.100 0.032 0.000 1.126 87 T CB 0.213 69.102 68.868 0.035 0.000 0.916 87 T HN 0.336 nan 8.240 nan 0.000 0.529 88 L N 3.341 124.591 121.223 0.045 0.000 2.434 88 L HA 0.457 4.799 4.340 0.004 0.000 0.260 88 L C -0.101 176.815 176.870 0.077 0.000 0.983 88 L CA -1.021 53.848 54.840 0.050 0.000 0.820 88 L CB 2.326 44.409 42.059 0.040 0.000 1.361 88 L HN 0.558 nan 8.230 nan 0.000 0.410 89 N N 2.324 121.064 118.700 0.067 0.000 2.455 89 N HA 0.532 5.275 4.740 0.004 0.000 0.280 89 N C -1.196 174.396 175.510 0.136 0.000 1.055 89 N CA -0.558 52.545 53.050 0.089 0.000 0.961 89 N CB 1.351 39.757 38.487 -0.135 0.000 1.121 89 N HN 0.237 nan 8.380 nan 0.000 0.476 90 I N 3.064 123.738 120.570 0.173 0.000 2.447 90 I HA 0.217 4.390 4.170 0.004 0.000 0.287 90 I C -0.070 176.071 176.117 0.040 0.000 1.023 90 I CA -0.650 60.721 61.300 0.118 0.000 1.083 90 I CB 1.497 39.565 38.000 0.115 0.000 1.245 90 I HN 0.489 nan 8.210 nan 0.000 0.434 91 L N 7.684 128.793 121.223 -0.189 0.000 2.455 91 L HA 0.223 4.565 4.340 0.004 0.000 0.272 91 L C 0.140 176.882 176.870 -0.213 0.000 1.174 91 L CA -0.322 54.295 54.840 -0.372 0.000 0.869 91 L CB 0.899 42.326 42.059 -1.053 0.000 1.130 91 L HN 0.506 nan 8.230 nan 0.000 0.474 92 V N 1.680 121.512 119.914 -0.138 0.000 2.385 92 V HA 0.411 4.534 4.120 0.004 0.000 0.269 92 V C -0.539 175.468 176.094 -0.145 0.000 1.043 92 V CA -0.520 61.691 62.300 -0.149 0.000 0.906 92 V CB 1.139 32.876 31.823 -0.144 0.000 0.995 92 V HN 0.790 nan 8.190 nan 0.000 0.467 93 D N 3.922 124.236 120.400 -0.144 0.000 2.440 93 D HA 0.317 4.959 4.640 0.004 0.000 0.252 93 D C 1.153 177.418 176.300 -0.059 0.000 1.180 93 D CA 0.214 54.161 54.000 -0.087 0.000 0.894 93 D CB 1.954 42.718 40.800 -0.061 0.000 1.111 93 D HN 0.796 nan 8.370 nan 0.000 0.544 94 T N -0.172 114.348 114.554 -0.056 0.000 3.160 94 T HA 0.123 4.476 4.350 0.004 0.000 0.257 94 T C 1.486 176.307 174.700 0.201 0.000 1.147 94 T CA 0.346 62.464 62.100 0.030 0.000 1.064 94 T CB 0.162 68.923 68.868 -0.178 0.000 0.949 94 T HN 0.295 nan 8.240 nan 0.000 0.526 95 G N 0.812 109.700 108.800 0.147 0.000 3.284 95 G HA2 0.458 4.420 3.960 0.004 0.000 0.236 95 G HA3 0.458 4.420 3.960 0.004 0.000 0.236 95 G C 0.242 175.258 174.900 0.193 0.000 1.158 95 G CA 0.099 45.325 45.100 0.211 0.000 0.774 95 G HN 0.797 nan 8.290 nan 0.000 0.545 96 S N -2.132 113.639 115.700 0.117 0.000 2.672 96 S HA 0.630 5.102 4.470 0.004 0.000 0.271 96 S C -0.119 174.505 174.600 0.041 0.000 1.171 96 S CA -0.211 58.042 58.200 0.087 0.000 0.817 96 S CB 1.646 65.007 63.200 0.268 0.000 1.150 96 S HN -0.048 nan 8.310 nan 0.000 0.478 97 S N 0.133 115.857 115.700 0.039 0.000 2.900 97 S HA 0.384 4.857 4.470 0.004 0.000 0.253 97 S C -0.586 174.087 174.600 0.121 0.000 1.029 97 S CA -0.438 57.791 58.200 0.048 0.000 1.096 97 S CB -0.324 62.875 63.200 -0.001 0.000 1.067 97 S HN 0.680 nan 8.310 nan 0.000 0.610 98 N N 1.308 120.114 118.700 0.176 0.000 2.421 98 N HA 0.456 5.199 4.740 0.004 0.000 0.285 98 N C -1.257 174.453 175.510 0.333 0.000 1.027 98 N CA -0.404 52.801 53.050 0.259 0.000 0.918 98 N CB 1.004 39.674 38.487 0.306 0.000 1.152 98 N HN 0.279 nan 8.380 nan 0.000 0.485 99 F N 2.260 122.289 119.950 0.131 0.000 2.411 99 F HA 0.657 5.186 4.527 0.004 0.000 0.355 99 F C -0.277 175.538 175.800 0.025 0.000 1.117 99 F CA -0.574 57.459 58.000 0.056 0.000 1.139 99 F CB 0.370 39.398 39.000 0.046 0.000 1.120 99 F HN 0.458 nan 8.300 nan 0.000 0.493 100 A N 5.503 128.124 122.820 -0.331 0.000 2.515 100 A HA 0.757 5.079 4.320 0.004 0.000 0.298 100 A C -1.519 175.756 177.584 -0.515 0.000 1.059 100 A CA -0.507 51.201 52.037 -0.549 0.000 0.698 100 A CB 1.754 20.280 19.000 -0.791 0.000 1.289 100 A HN 1.053 nan 8.150 nan 0.000 0.404 101 V N -0.768 118.879 119.914 -0.445 0.000 2.888 101 V HA 0.886 5.009 4.120 0.004 0.000 0.309 101 V C 0.367 176.453 176.094 -0.014 0.000 1.114 101 V CA -0.245 61.942 62.300 -0.188 0.000 0.940 101 V CB 1.163 32.817 31.823 -0.281 0.000 1.021 101 V HN 1.904 nan 8.190 nan 0.000 0.426 102 G N 2.114 111.015 108.800 0.169 0.000 2.178 102 G HA2 0.484 4.447 3.960 0.004 0.000 0.244 102 G HA3 0.484 4.447 3.960 0.004 0.000 0.244 102 G C 0.575 175.553 174.900 0.130 0.000 1.213 102 G CA 0.289 45.466 45.100 0.127 0.000 0.912 102 G HN 2.069 nan 8.290 nan 0.000 0.474 103 A N 1.533 124.400 122.820 0.078 0.000 2.624 103 A HA 0.789 5.112 4.320 0.004 0.000 0.287 103 A C 0.654 178.201 177.584 -0.062 0.000 1.087 103 A CA 0.783 52.893 52.037 0.122 0.000 0.964 103 A CB 0.143 19.191 19.000 0.081 0.000 1.231 103 A HN 1.966 nan 8.150 nan 0.000 0.551 104 A N -0.059 122.540 122.820 -0.367 0.000 2.612 104 A HA 0.770 5.092 4.320 0.004 0.000 0.293 104 A C -3.343 173.677 177.584 -0.940 0.000 1.075 104 A CA -1.365 50.272 52.037 -0.666 0.000 0.680 104 A CB 0.527 19.366 19.000 -0.268 0.000 1.279 104 A HN 0.013 nan 8.150 nan 0.000 0.411 105 P HA 0.310 nan 4.420 nan 0.000 0.267 105 P C -0.825 176.336 177.300 -0.232 0.000 1.200 105 P CA 0.533 63.316 63.100 -0.529 0.000 0.772 105 P CB 0.255 31.787 31.700 -0.280 0.000 0.855 106 H N 2.512 121.416 119.070 -0.276 0.000 3.038 106 H HA 0.213 4.771 4.556 0.004 0.000 0.362 106 H C -2.174 173.019 175.328 -0.225 0.000 1.167 106 H CA -1.801 54.100 56.048 -0.245 0.000 1.197 106 H CB 1.994 31.586 29.762 -0.283 0.000 1.840 106 H HN 0.129 nan 8.280 nan 0.000 0.540 107 P HA -0.071 nan 4.420 nan 0.000 0.217 107 P C 0.880 178.245 177.300 0.108 0.000 1.148 107 P CA 1.422 64.365 63.100 -0.262 0.000 0.828 107 P CB -0.014 31.376 31.700 -0.516 0.000 0.783 108 F N -2.162 117.877 119.950 0.149 0.000 2.727 108 F HA 0.190 4.719 4.527 0.004 0.000 0.302 108 F C 0.876 176.464 175.800 -0.354 0.000 1.097 108 F CA -0.666 57.283 58.000 -0.085 0.000 1.330 108 F CB 0.210 39.177 39.000 -0.055 0.000 1.084 108 F HN -0.226 nan 8.300 nan 0.000 0.578 109 L N 1.043 122.177 121.223 -0.149 0.000 2.264 109 L HA 0.239 4.582 4.340 0.004 0.000 0.289 109 L C 1.168 177.948 176.870 -0.150 0.000 1.044 109 L CA -0.602 54.049 54.840 -0.315 0.000 0.807 109 L CB 0.880 42.730 42.059 -0.348 0.000 1.192 109 L HN 0.118 nan 8.230 nan 0.000 0.425 110 H N 3.441 122.467 119.070 -0.075 0.000 2.428 110 H HA 0.044 4.602 4.556 0.004 0.000 0.296 110 H C 0.408 175.726 175.328 -0.017 0.000 1.062 110 H CA 0.703 56.726 56.048 -0.042 0.000 1.350 110 H CB 0.211 29.933 29.762 -0.066 0.000 1.403 110 H HN 0.561 nan 8.280 nan 0.000 0.533 111 R N -1.167 119.391 120.500 0.095 0.000 2.733 111 R HA 0.432 4.775 4.340 0.004 0.000 0.272 111 R C -1.702 174.652 176.300 0.090 0.000 1.029 111 R CA -1.004 55.118 56.100 0.037 0.000 0.888 111 R CB 1.797 32.088 30.300 -0.015 0.000 1.251 111 R HN 0.061 nan 8.270 nan 0.000 0.464 112 Y N -2.255 118.027 120.300 -0.031 0.000 2.689 112 Y HA 0.482 5.036 4.550 0.006 0.000 0.333 112 Y C -1.694 174.238 175.900 0.053 0.000 1.208 112 Y CA -1.685 56.402 58.100 -0.022 0.000 1.055 112 Y CB 0.704 39.125 38.460 -0.064 0.000 1.304 112 Y HN 0.600 nan 8.280 nan 0.000 0.455 113 Y N 2.881 123.227 120.300 0.078 0.000 2.496 113 Y HA 0.319 4.871 4.550 0.003 0.000 0.334 113 Y C -0.483 175.421 175.900 0.007 0.000 1.080 113 Y CA -0.636 57.455 58.100 -0.014 0.000 1.355 113 Y CB 0.819 39.262 38.460 -0.028 0.000 1.193 113 Y HN 0.691 nan 8.280 nan 0.000 0.523 114 Q N 7.257 126.929 119.800 -0.214 0.000 2.466 114 Q HA 0.269 4.612 4.340 0.004 0.000 0.242 114 Q C 0.916 176.596 176.000 -0.535 0.000 1.046 114 Q CA -0.412 55.202 55.803 -0.316 0.000 0.841 114 Q CB 1.002 29.605 28.738 -0.226 0.000 1.193 114 Q HN 0.808 nan 8.270 nan 0.000 0.508 115 R N 1.167 121.184 120.500 -0.806 0.000 2.096 115 R HA -0.188 4.155 4.340 0.004 0.000 0.235 115 R C 2.170 178.186 176.300 -0.473 0.000 1.127 115 R CA 1.383 56.911 56.100 -0.955 0.000 0.968 115 R CB 0.100 29.649 30.300 -1.251 0.000 0.861 115 R HN 0.604 nan 8.270 nan 0.000 0.440 116 Q N 1.144 120.761 119.800 -0.304 0.000 2.291 116 Q HA -0.159 4.184 4.340 0.004 0.000 0.206 116 Q C 1.567 177.513 176.000 -0.091 0.000 0.976 116 Q CA 1.527 57.242 55.803 -0.145 0.000 0.875 116 Q CB -0.206 28.471 28.738 -0.101 0.000 0.927 116 Q HN 0.438 nan 8.270 nan 0.000 0.450 117 L N 0.834 121.991 121.223 -0.109 0.000 2.558 117 L HA 0.192 4.535 4.340 0.004 0.000 0.225 117 L C 0.966 177.830 176.870 -0.010 0.000 1.128 117 L CA -0.046 54.762 54.840 -0.053 0.000 0.868 117 L CB 0.270 42.293 42.059 -0.060 0.000 1.006 117 L HN 0.004 nan 8.230 nan 0.000 0.454 118 S N -0.506 115.193 115.700 -0.001 0.000 2.448 118 S HA 0.165 4.638 4.470 0.004 0.000 0.320 118 S C 1.212 175.881 174.600 0.114 0.000 1.071 118 S CA -0.461 57.789 58.200 0.084 0.000 1.113 118 S CB 1.175 64.476 63.200 0.169 0.000 0.972 118 S HN 0.308 nan 8.310 nan 0.000 0.465 119 S N 3.120 118.876 115.700 0.092 0.000 2.481 119 S HA -0.097 4.376 4.470 0.004 0.000 0.231 119 S C 1.526 176.187 174.600 0.101 0.000 0.996 119 S CA 1.190 59.440 58.200 0.085 0.000 0.942 119 S CB -0.718 62.516 63.200 0.056 0.000 0.768 119 S HN 0.836 nan 8.310 nan 0.000 0.520 120 T N -2.491 112.138 114.554 0.125 0.000 3.065 120 T HA 0.184 4.537 4.350 0.004 0.000 0.252 120 T C 0.430 175.223 174.700 0.155 0.000 1.099 120 T CA -0.468 61.701 62.100 0.116 0.000 1.063 120 T CB -0.756 68.175 68.868 0.104 0.000 0.948 120 T HN 0.432 nan 8.240 nan 0.000 0.506 121 Y N 3.380 123.734 120.300 0.090 0.000 2.717 121 Y HA 0.288 4.840 4.550 0.003 0.000 0.330 121 Y C 0.509 176.451 175.900 0.071 0.000 1.217 121 Y CA -0.832 57.331 58.100 0.105 0.000 1.506 121 Y CB 0.423 38.937 38.460 0.090 0.000 1.268 121 Y HN 0.037 nan 8.280 nan 0.000 0.561 122 R N 5.816 125.918 120.500 -0.663 0.000 2.451 122 R HA 0.179 4.522 4.340 0.004 0.000 0.307 122 R C -1.622 174.147 176.300 -0.886 0.000 0.965 122 R CA -0.734 54.999 56.100 -0.611 0.000 0.865 122 R CB 0.889 31.045 30.300 -0.240 0.000 1.174 122 R HN 0.863 nan 8.270 nan 0.000 0.455 123 D N 4.018 123.969 120.400 -0.749 0.000 2.390 123 D HA 0.046 4.689 4.640 0.004 0.000 0.249 123 D C 0.866 177.087 176.300 -0.130 0.000 1.144 123 D CA -0.043 53.771 54.000 -0.310 0.000 0.880 123 D CB 0.996 41.788 40.800 -0.013 0.000 1.182 123 D HN 0.593 nan 8.370 nan 0.000 0.451 124 L N 3.569 124.765 121.223 -0.045 0.000 2.592 124 L HA 0.214 4.557 4.340 0.004 0.000 0.227 124 L C 0.889 177.771 176.870 0.020 0.000 1.127 124 L CA -0.140 54.696 54.840 -0.007 0.000 0.884 124 L CB -0.170 41.901 42.059 0.020 0.000 1.065 124 L HN 0.511 nan 8.230 nan 0.000 0.457 125 R N 0.744 121.265 120.500 0.035 0.000 3.336 125 R HA -0.193 4.150 4.340 0.004 0.000 0.260 125 R C -0.367 175.960 176.300 0.045 0.000 1.032 125 R CA 0.415 56.539 56.100 0.041 0.000 0.693 125 R CB -1.418 28.898 30.300 0.026 0.000 1.134 125 R HN 0.099 nan 8.270 nan 0.000 0.433 126 K N -0.210 120.226 120.400 0.060 0.000 2.561 126 K HA 0.435 4.758 4.320 0.004 0.000 0.254 126 K C -0.325 176.324 176.600 0.082 0.000 0.942 126 K CA 0.048 56.371 56.287 0.061 0.000 0.818 126 K CB 1.831 34.364 32.500 0.055 0.000 1.306 126 K HN 0.171 nan 8.250 nan 0.000 0.435 127 G N 1.216 110.063 108.800 0.078 0.000 2.504 127 G HA2 0.605 4.568 3.960 0.004 0.000 0.288 127 G HA3 0.605 4.568 3.960 0.004 0.000 0.288 127 G C -1.223 173.742 174.900 0.109 0.000 1.182 127 G CA -0.445 44.714 45.100 0.100 0.000 0.894 127 G HN 0.550 nan 8.290 nan 0.000 0.521 128 V N 0.575 120.579 119.914 0.149 0.000 2.932 128 V HA 0.678 4.800 4.120 0.004 0.000 0.307 128 V C -2.032 174.139 176.094 0.128 0.000 1.147 128 V CA -0.981 61.399 62.300 0.133 0.000 0.951 128 V CB 1.928 33.851 31.823 0.167 0.000 1.031 128 V HN 0.834 nan 8.190 nan 0.000 0.426 129 Y N 5.415 125.620 120.300 -0.159 0.000 2.350 129 Y HA 0.803 5.355 4.550 0.005 0.000 0.338 129 Y C -1.211 174.341 175.900 -0.580 0.000 0.961 129 Y CA -0.733 57.180 58.100 -0.311 0.000 1.100 129 Y CB 2.110 40.453 38.460 -0.195 0.000 1.179 129 Y HN 0.466 nan 8.280 nan 0.000 0.454 130 V N 9.067 127.995 119.914 -1.643 0.000 2.443 130 V HA 0.496 4.619 4.120 0.004 0.000 0.293 130 V C -2.557 172.479 176.094 -1.763 0.000 1.021 130 V CA -1.636 59.640 62.300 -1.706 0.000 0.848 130 V CB 1.869 32.521 31.823 -1.951 0.000 0.998 130 V HN 0.693 nan 8.190 nan 0.000 0.424 131 P HA 0.543 nan 4.420 nan 0.000 0.303 131 P C -1.640 175.264 177.300 -0.660 0.000 1.350 131 P CA -0.544 62.054 63.100 -0.836 0.000 0.880 131 P CB 1.377 32.797 31.700 -0.467 0.000 1.018 132 Y N -0.314 119.853 120.300 -0.220 0.000 2.596 132 Y HA 0.276 4.829 4.550 0.004 0.000 0.326 132 Y C 2.396 178.276 175.900 -0.034 0.000 1.167 132 Y CA -0.204 57.844 58.100 -0.087 0.000 1.246 132 Y CB 0.239 38.698 38.460 -0.002 0.000 1.347 132 Y HN 0.314 nan 8.280 nan 0.000 0.515 133 T N -2.429 112.232 114.554 0.177 0.000 2.833 133 T HA -0.191 4.162 4.350 0.004 0.000 0.269 133 T C 0.475 175.237 174.700 0.104 0.000 1.054 133 T CA 1.126 63.282 62.100 0.094 0.000 1.135 133 T CB -0.115 68.784 68.868 0.053 0.000 0.869 133 T HN 0.576 nan 8.240 nan 0.000 0.466 134 Q N 0.688 120.578 119.800 0.150 0.000 2.327 134 Q HA 0.498 4.841 4.340 0.004 0.000 0.270 134 Q C -0.124 176.019 176.000 0.238 0.000 1.022 134 Q CA -0.143 55.748 55.803 0.147 0.000 0.773 134 Q CB 1.183 29.983 28.738 0.105 0.000 1.251 134 Q HN 0.641 nan 8.270 nan 0.000 0.457 135 G N 2.840 111.777 108.800 0.227 0.000 2.746 135 G HA2 -0.171 3.791 3.960 0.004 0.000 0.685 135 G HA3 -0.171 3.791 3.960 0.004 0.000 0.685 135 G C -1.419 173.633 174.900 0.253 0.000 1.350 135 G CA -0.226 45.055 45.100 0.302 0.000 0.837 135 G HN 0.833 nan 8.290 nan 0.000 0.564 136 K N -0.911 119.583 120.400 0.156 0.000 2.575 136 K HA 0.768 5.090 4.320 0.004 0.000 0.279 136 K C -0.570 175.968 176.600 -0.104 0.000 0.969 136 K CA -0.977 55.218 56.287 -0.153 0.000 0.868 136 K CB 1.839 34.247 32.500 -0.153 0.000 1.457 136 K HN 1.649 nan 8.250 nan 0.000 0.426 137 W N 0.751 121.851 121.300 -0.335 0.000 3.075 137 W HA 0.539 5.203 4.660 0.005 0.000 0.334 137 W C -1.614 174.822 176.519 -0.138 0.000 1.243 137 W CA -0.752 56.450 57.345 -0.239 0.000 1.170 137 W CB 1.144 30.349 29.460 -0.425 0.000 1.452 137 W HN 0.894 nan 8.180 nan 0.000 0.572 138 E N 1.314 121.792 120.200 0.462 0.000 2.343 138 E HA 0.847 5.199 4.350 0.004 0.000 0.270 138 E C -0.569 176.292 176.600 0.436 0.000 0.895 138 E CA -0.878 55.778 56.400 0.427 0.000 0.767 138 E CB 2.691 32.563 29.700 0.286 0.000 1.248 138 E HN 0.801 nan 8.360 nan 0.000 0.440 139 G N 0.655 109.685 108.800 0.383 0.000 2.554 139 G HA2 0.381 4.344 3.960 0.004 0.000 0.306 139 G HA3 0.381 4.344 3.960 0.004 0.000 0.306 139 G C -1.687 173.330 174.900 0.195 0.000 1.320 139 G CA -0.757 44.484 45.100 0.236 0.000 0.800 139 G HN 0.538 nan 8.290 nan 0.000 0.481 140 E N -0.254 120.034 120.200 0.146 0.000 2.171 140 E HA 0.624 4.977 4.350 0.004 0.000 0.271 140 E C -0.518 176.180 176.600 0.164 0.000 0.916 140 E CA -0.611 55.875 56.400 0.144 0.000 0.774 140 E CB 1.338 31.115 29.700 0.129 0.000 1.128 140 E HN 0.430 nan 8.360 nan 0.000 0.403 141 L N 3.470 124.786 121.223 0.155 0.000 2.371 141 L HA 0.730 5.072 4.340 0.004 0.000 0.272 141 L C 0.800 177.763 176.870 0.156 0.000 1.124 141 L CA 0.043 54.973 54.840 0.151 0.000 0.816 141 L CB 1.156 43.288 42.059 0.122 0.000 1.129 141 L HN 0.727 nan 8.230 nan 0.000 0.448 142 G N 0.496 109.398 108.800 0.170 0.000 2.663 142 G HA2 0.640 4.603 3.960 0.004 0.000 0.299 142 G HA3 0.640 4.603 3.960 0.004 0.000 0.299 142 G C -1.239 173.719 174.900 0.097 0.000 1.372 142 G CA -0.150 45.008 45.100 0.096 0.000 0.781 142 G HN 0.554 nan 8.290 nan 0.000 0.491 143 T N -2.072 112.492 114.554 0.017 0.000 2.906 143 T HA 0.763 5.116 4.350 0.004 0.000 0.295 143 T C -1.474 173.304 174.700 0.130 0.000 1.075 143 T CA -0.607 61.545 62.100 0.087 0.000 1.005 143 T CB 2.899 71.793 68.868 0.043 0.000 1.136 143 T HN 0.632 nan 8.240 nan 0.000 0.498 144 D N -0.111 120.394 120.400 0.175 0.000 2.692 144 D HA 0.339 4.981 4.640 0.004 0.000 0.290 144 D C -1.049 175.345 176.300 0.158 0.000 1.281 144 D CA -0.637 53.483 54.000 0.200 0.000 0.804 144 D CB 1.716 42.707 40.800 0.319 0.000 1.331 144 D HN 0.683 nan 8.370 nan 0.000 0.432 145 L N 0.923 122.229 121.223 0.139 0.000 2.349 145 L HA 0.556 4.898 4.340 0.004 0.000 0.275 145 L C -0.200 176.742 176.870 0.121 0.000 1.115 145 L CA -0.622 54.283 54.840 0.109 0.000 0.820 145 L CB 1.255 43.364 42.059 0.082 0.000 1.135 145 L HN 0.086 nan 8.230 nan 0.000 0.445 146 V N 1.962 121.953 119.914 0.128 0.000 2.709 146 V HA 0.550 4.672 4.120 0.004 0.000 0.308 146 V C -0.356 175.803 176.094 0.109 0.000 1.062 146 V CA -0.426 61.957 62.300 0.138 0.000 0.901 146 V CB 2.155 34.109 31.823 0.219 0.000 1.003 146 V HN 0.855 nan 8.190 nan 0.000 0.425 147 S N 3.626 119.365 115.700 0.065 0.000 2.627 147 S HA 0.765 5.238 4.470 0.004 0.000 0.283 147 S C -0.850 173.760 174.600 0.017 0.000 1.127 147 S CA -0.598 57.629 58.200 0.045 0.000 0.863 147 S CB 2.071 65.285 63.200 0.024 0.000 1.121 147 S HN 0.560 nan 8.310 nan 0.000 0.479 148 I N 2.355 122.934 120.570 0.015 0.000 2.495 148 I HA 0.282 4.455 4.170 0.004 0.000 0.277 148 I C -2.153 173.952 176.117 -0.020 0.000 1.045 148 I CA -2.094 59.208 61.300 0.003 0.000 1.135 148 I CB 1.951 39.965 38.000 0.022 0.000 1.241 148 I HN 0.362 nan 8.210 nan 0.000 0.469 149 P HA -0.186 nan 4.420 nan 0.000 0.216 149 P C 0.685 177.771 177.300 -0.356 0.000 1.154 149 P CA 1.627 64.585 63.100 -0.236 0.000 0.865 149 P CB 0.044 31.553 31.700 -0.319 0.000 0.789 150 H N -1.751 117.340 119.070 0.036 0.000 2.524 150 H HA 0.465 5.025 4.556 0.007 0.000 0.297 150 H C 1.060 176.414 175.328 0.042 0.000 1.115 150 H CA 0.062 56.133 56.048 0.038 0.000 1.027 150 H CB 0.023 29.808 29.762 0.037 0.000 1.591 150 H HN 0.110 nan 8.280 nan 0.000 0.543 151 G N 1.061 109.916 108.800 0.093 0.000 3.262 151 G HA2 0.346 4.309 3.960 0.004 0.000 0.229 151 G HA3 0.346 4.309 3.960 0.004 0.000 0.229 151 G C -2.638 172.303 174.900 0.069 0.000 1.280 151 G CA -1.538 43.616 45.100 0.090 0.000 0.951 151 G HN -0.091 nan 8.290 nan 0.000 0.589 152 P HA 0.143 nan 4.420 nan 0.000 0.266 152 P C -0.754 176.564 177.300 0.029 0.000 1.195 152 P CA 0.005 63.136 63.100 0.051 0.000 0.768 152 P CB 0.572 32.300 31.700 0.047 0.000 0.838 153 Q N 1.626 121.439 119.800 0.020 0.000 3.027 153 Q HA 0.262 4.605 4.340 0.004 0.000 0.260 153 Q C 0.075 176.076 176.000 0.001 0.000 1.379 153 Q CA -0.172 55.635 55.803 0.007 0.000 1.038 153 Q CB -0.271 28.471 28.738 0.007 0.000 1.578 153 Q HN 0.329 nan 8.270 nan 0.000 0.571 154 V N -2.106 117.807 119.914 -0.002 0.000 3.078 154 V HA 0.799 4.922 4.120 0.004 0.000 0.311 154 V C -0.238 175.852 176.094 -0.008 0.000 1.138 154 V CA -0.819 61.471 62.300 -0.017 0.000 1.007 154 V CB 2.436 34.233 31.823 -0.042 0.000 1.045 154 V HN 0.195 nan 8.190 nan 0.000 0.432 155 T N 2.364 116.909 114.554 -0.016 0.000 2.824 155 T HA 0.762 5.115 4.350 0.004 0.000 0.282 155 T C -0.469 174.219 174.700 -0.021 0.000 0.993 155 T CA -0.355 61.745 62.100 0.001 0.000 0.967 155 T CB 1.420 70.293 68.868 0.008 0.000 0.960 155 T HN 1.487 nan 8.240 nan 0.000 0.441 156 V N 1.318 121.227 119.914 -0.008 0.000 2.914 156 V HA 0.733 4.856 4.120 0.004 0.000 0.314 156 V C -0.400 175.697 176.094 0.005 0.000 1.084 156 V CA -1.516 60.754 62.300 -0.051 0.000 0.963 156 V CB 1.954 33.677 31.823 -0.166 0.000 1.025 156 V HN 0.832 nan 8.190 nan 0.000 0.432 157 R N 2.090 122.584 120.500 -0.010 0.000 2.254 157 R HA 0.800 5.142 4.340 0.004 0.000 0.318 157 R C -0.318 176.004 176.300 0.035 0.000 1.031 157 R CA 0.373 56.492 56.100 0.032 0.000 0.905 157 R CB 1.025 31.336 30.300 0.018 0.000 1.050 157 R HN 1.282 nan 8.270 nan 0.000 0.456 158 A N 4.005 126.894 122.820 0.115 0.000 2.515 158 A HA 0.407 4.730 4.320 0.004 0.000 0.296 158 A C -1.166 176.548 177.584 0.215 0.000 1.094 158 A CA -1.073 51.060 52.037 0.160 0.000 0.718 158 A CB 1.377 20.549 19.000 0.287 0.000 1.307 158 A HN 0.778 nan 8.150 nan 0.000 0.408 159 N N 0.502 119.329 118.700 0.211 0.000 2.458 159 N HA 0.343 5.085 4.740 0.004 0.000 0.258 159 N C -0.798 174.889 175.510 0.294 0.000 1.219 159 N CA 0.767 53.943 53.050 0.211 0.000 0.902 159 N CB 0.407 39.001 38.487 0.178 0.000 1.076 159 N HN 0.523 nan 8.380 nan 0.000 0.455 160 I N 0.715 121.400 120.570 0.191 0.000 2.569 160 I HA 0.329 4.502 4.170 0.004 0.000 0.290 160 I C -0.347 175.789 176.117 0.032 0.000 1.088 160 I CA -1.066 60.253 61.300 0.031 0.000 1.047 160 I CB 1.992 39.949 38.000 -0.072 0.000 1.237 160 I HN 0.347 nan 8.210 nan 0.000 0.421 161 A N 4.719 127.498 122.820 -0.069 0.000 2.276 161 A HA 0.772 5.095 4.320 0.004 0.000 0.300 161 A C 0.186 177.674 177.584 -0.160 0.000 1.235 161 A CA -0.430 51.583 52.037 -0.040 0.000 0.867 161 A CB 0.633 19.635 19.000 0.003 0.000 1.137 161 A HN 0.818 nan 8.150 nan 0.000 0.527 162 A N 3.982 126.800 122.820 -0.002 0.000 2.343 162 A HA 0.539 4.862 4.320 0.004 0.000 0.305 162 A C 0.048 177.607 177.584 -0.042 0.000 1.308 162 A CA -0.323 51.731 52.037 0.028 0.000 0.949 162 A CB -0.463 18.598 19.000 0.102 0.000 1.148 162 A HN 0.770 nan 8.150 nan 0.000 0.545 163 I N 3.375 123.861 120.570 -0.140 0.000 2.505 163 I HA 0.049 4.221 4.170 0.004 0.000 0.287 163 I C 1.587 177.723 176.117 0.032 0.000 1.104 163 I CA 0.391 61.620 61.300 -0.119 0.000 1.387 163 I CB 1.093 38.961 38.000 -0.220 0.000 1.404 163 I HN 0.840 nan 8.210 nan 0.000 0.528 164 T N 1.377 115.979 114.554 0.079 0.000 2.990 164 T HA 0.285 4.638 4.350 0.004 0.000 0.249 164 T C 0.501 175.259 174.700 0.096 0.000 1.039 164 T CA -0.106 62.032 62.100 0.062 0.000 1.036 164 T CB 0.354 69.251 68.868 0.049 0.000 0.994 164 T HN 0.525 nan 8.240 nan 0.000 0.489 165 E N 1.107 121.400 120.200 0.155 0.000 2.383 165 E HA 0.604 4.957 4.350 0.004 0.000 0.275 165 E C -1.350 175.393 176.600 0.237 0.000 0.918 165 E CA -0.801 55.704 56.400 0.176 0.000 0.764 165 E CB 2.488 32.270 29.700 0.137 0.000 1.252 165 E HN 0.390 nan 8.360 nan 0.000 0.449 166 S N 0.553 116.402 115.700 0.249 0.000 2.588 166 S HA 0.581 5.054 4.470 0.004 0.000 0.269 166 S C -1.649 173.091 174.600 0.234 0.000 1.157 166 S CA -0.984 57.367 58.200 0.251 0.000 0.824 166 S CB 2.321 65.663 63.200 0.236 0.000 1.126 166 S HN 0.456 nan 8.310 nan 0.000 0.464 167 D N 0.234 120.764 120.400 0.217 0.000 2.602 167 D HA 0.405 5.047 4.640 0.004 0.000 0.245 167 D C -0.859 175.569 176.300 0.214 0.000 1.325 167 D CA -0.371 53.745 54.000 0.193 0.000 0.952 167 D CB 0.768 41.658 40.800 0.150 0.000 1.317 167 D HN 0.721 nan 8.370 nan 0.000 0.577 168 K N 2.122 122.654 120.400 0.220 0.000 3.069 168 K HA -0.256 4.067 4.320 0.004 0.000 0.267 168 K C 0.108 176.858 176.600 0.250 0.000 1.082 168 K CA 0.555 56.972 56.287 0.217 0.000 0.782 168 K CB -1.278 31.325 32.500 0.171 0.000 1.230 168 K HN 0.437 nan 8.250 nan 0.000 0.488 169 F N 0.290 120.275 119.950 0.059 0.000 2.289 169 F HA 0.257 4.786 4.527 0.004 0.000 0.280 169 F C 0.716 176.493 175.800 -0.038 0.000 1.045 169 F CA 0.018 58.006 58.000 -0.019 0.000 1.236 169 F CB 0.186 39.102 39.000 -0.140 0.000 1.116 169 F HN -0.047 nan 8.300 nan 0.000 0.550 170 F N 2.161 122.031 119.950 -0.134 0.000 2.563 170 F HA 0.207 4.737 4.527 0.004 0.000 0.363 170 F C 0.096 175.780 175.800 -0.193 0.000 1.123 170 F CA 0.121 57.849 58.000 -0.453 0.000 1.307 170 F CB 0.133 38.823 39.000 -0.517 0.000 1.115 170 F HN -0.216 nan 8.300 nan 0.000 0.592 171 I N 2.463 122.846 120.570 -0.311 0.000 2.406 171 I HA 0.157 4.329 4.170 0.004 0.000 0.290 171 I C -0.207 175.611 176.117 -0.498 0.000 0.999 171 I CA -0.867 60.262 61.300 -0.285 0.000 1.124 171 I CB 1.721 39.549 38.000 -0.286 0.000 1.289 171 I HN 0.561 nan 8.210 nan 0.000 0.441 172 Q N 4.735 124.020 119.800 -0.859 0.000 2.255 172 Q HA 0.182 4.525 4.340 0.004 0.000 0.280 172 Q C 1.051 176.734 176.000 -0.529 0.000 1.068 172 Q CA 1.085 56.252 55.803 -1.061 0.000 0.911 172 Q CB 0.505 28.351 28.738 -1.487 0.000 1.157 172 Q HN 0.993 nan 8.270 nan 0.000 0.380 173 G N 2.648 111.208 108.800 -0.399 0.000 2.143 173 G HA2 -0.341 3.622 3.960 0.004 0.000 0.248 173 G HA3 -0.341 3.622 3.960 0.004 0.000 0.248 173 G C 0.645 175.419 174.900 -0.210 0.000 0.991 173 G CA 0.684 45.648 45.100 -0.226 0.000 0.689 173 G HN 0.857 nan 8.290 nan 0.000 0.522 174 S N -0.168 115.317 115.700 -0.358 0.000 2.461 174 S HA 0.024 4.497 4.470 0.004 0.000 0.228 174 S C 1.499 175.939 174.600 -0.268 0.000 1.005 174 S CA 1.181 59.177 58.200 -0.340 0.000 0.942 174 S CB -0.140 62.600 63.200 -0.766 0.000 0.776 174 S HN 1.057 nan 8.310 nan 0.000 0.514 175 N N 0.801 119.295 118.700 -0.343 0.000 2.878 175 N HA -0.100 4.642 4.740 0.004 0.000 0.247 175 N C -0.445 174.751 175.510 -0.523 0.000 1.021 175 N CA 1.559 54.429 53.050 -0.300 0.000 0.873 175 N CB -1.945 36.456 38.487 -0.144 0.000 1.128 175 N HN 0.909 nan 8.380 nan 0.000 0.571 176 W N -0.336 120.684 121.300 -0.467 0.000 2.781 176 W HA 0.686 5.348 4.660 0.004 0.000 0.345 176 W C 0.114 176.520 176.519 -0.188 0.000 1.085 176 W CA -0.604 56.506 57.345 -0.393 0.000 1.198 176 W CB 0.631 29.905 29.460 -0.309 0.000 1.423 176 W HN -0.180 nan 8.180 nan 0.000 0.532 177 E N 1.278 121.636 120.200 0.263 0.000 2.601 177 E HA 0.352 4.704 4.350 0.004 0.000 0.219 177 E C 0.496 177.334 176.600 0.397 0.000 0.964 177 E CA 0.036 56.528 56.400 0.153 0.000 1.050 177 E CB 1.521 31.223 29.700 0.003 0.000 1.068 177 E HN 0.656 nan 8.360 nan 0.000 0.496 178 G N 0.088 109.192 108.800 0.507 0.000 2.600 178 G HA2 0.615 4.578 3.960 0.004 0.000 0.293 178 G HA3 0.615 4.578 3.960 0.004 0.000 0.293 178 G C -1.809 173.196 174.900 0.175 0.000 1.408 178 G CA -0.688 44.607 45.100 0.326 0.000 0.782 178 G HN 0.051 nan 8.290 nan 0.000 0.482 179 I N -0.375 120.264 120.570 0.116 0.000 2.619 179 I HA 0.639 4.812 4.170 0.004 0.000 0.292 179 I C -1.670 174.558 176.117 0.184 0.000 1.100 179 I CA -1.169 60.162 61.300 0.052 0.000 1.043 179 I CB 2.144 40.226 38.000 0.137 0.000 1.239 179 I HN 0.464 nan 8.210 nan 0.000 0.420 180 L N 7.836 129.107 121.223 0.080 0.000 2.313 180 L HA 0.630 4.973 4.340 0.004 0.000 0.273 180 L C 0.034 176.903 176.870 -0.002 0.000 1.028 180 L CA -0.068 54.796 54.840 0.041 0.000 0.871 180 L CB 0.980 42.914 42.059 -0.207 0.000 1.242 180 L HN 0.633 nan 8.230 nan 0.000 0.434 181 G N 5.081 113.941 108.800 0.100 0.000 2.372 181 G HA2 0.339 4.302 3.960 0.004 0.000 0.286 181 G HA3 0.339 4.302 3.960 0.004 0.000 0.286 181 G C 0.465 175.376 174.900 0.018 0.000 1.153 181 G CA -0.335 44.812 45.100 0.078 0.000 0.985 181 G HN 0.731 nan 8.290 nan 0.000 0.429 182 L N 1.993 123.182 121.223 -0.057 0.000 2.607 182 L HA 0.262 4.605 4.340 0.004 0.000 0.228 182 L C 1.861 178.718 176.870 -0.022 0.000 1.123 182 L CA -0.142 54.622 54.840 -0.127 0.000 0.890 182 L CB -0.039 41.758 42.059 -0.437 0.000 1.103 182 L HN 0.585 nan 8.230 nan 0.000 0.468 183 A N -0.958 121.821 122.820 -0.067 0.000 2.275 183 A HA 0.433 4.756 4.320 0.004 0.000 0.282 183 A C -0.662 176.706 177.584 -0.361 0.000 1.275 183 A CA -0.195 51.617 52.037 -0.374 0.000 0.842 183 A CB 0.082 18.923 19.000 -0.266 0.000 1.280 183 A HN 0.087 nan 8.150 nan 0.000 0.508 184 Y N -1.649 118.543 120.300 -0.179 0.000 2.326 184 Y HA 0.413 4.965 4.550 0.005 0.000 0.324 184 Y C 1.691 177.579 175.900 -0.019 0.000 1.291 184 Y CA 0.235 58.301 58.100 -0.056 0.000 1.348 184 Y CB 0.873 39.306 38.460 -0.045 0.000 1.294 184 Y HN 0.670 nan 8.280 nan 0.000 0.525 185 A N 0.396 123.341 122.820 0.208 0.000 1.978 185 A HA -0.190 4.133 4.320 0.004 0.000 0.220 185 A C 1.911 179.549 177.584 0.092 0.000 1.170 185 A CA 1.646 53.755 52.037 0.121 0.000 0.636 185 A CB -0.481 18.584 19.000 0.110 0.000 0.810 185 A HN 0.854 nan 8.150 nan 0.000 0.448 186 E N -0.093 120.177 120.200 0.117 0.000 2.219 186 E HA -0.205 4.148 4.350 0.004 0.000 0.198 186 E C 1.642 178.292 176.600 0.083 0.000 0.998 186 E CA 1.620 58.081 56.400 0.102 0.000 0.818 186 E CB -0.354 29.429 29.700 0.139 0.000 0.741 186 E HN 0.963 nan 8.360 nan 0.000 0.477 187 I N -2.918 117.663 120.570 0.018 0.000 3.941 187 I HA 0.362 4.535 4.170 0.004 0.000 0.335 187 I C 0.697 176.763 176.117 -0.084 0.000 1.402 187 I CA -0.500 60.745 61.300 -0.091 0.000 1.112 187 I CB 0.358 38.129 38.000 -0.382 0.000 1.043 187 I HN -0.278 nan 8.210 nan 0.000 0.395 188 A N 2.049 124.856 122.820 -0.022 0.000 2.445 188 A HA 0.543 4.865 4.320 0.004 0.000 0.242 188 A C 0.134 177.704 177.584 -0.023 0.000 1.075 188 A CA -0.236 51.798 52.037 -0.006 0.000 0.777 188 A CB 0.355 19.380 19.000 0.042 0.000 1.013 188 A HN 0.356 nan 8.150 nan 0.000 0.493 189 R N 1.764 122.239 120.500 -0.043 0.000 2.604 189 R HA 0.374 4.717 4.340 0.004 0.000 0.287 189 R C -2.244 174.059 176.300 0.005 0.000 0.970 189 R CA -2.277 53.791 56.100 -0.054 0.000 0.946 189 R CB 0.533 30.738 30.300 -0.158 0.000 1.127 189 R HN 0.410 nan 8.270 nan 0.000 0.473 190 P HA -0.076 nan 4.420 nan 0.000 0.221 190 P C -0.552 176.753 177.300 0.007 0.000 1.150 190 P CA 1.173 64.278 63.100 0.008 0.000 0.800 190 P CB 0.357 32.073 31.700 0.027 0.000 0.787 191 D N -3.499 116.911 120.400 0.016 0.000 2.779 191 D HA 0.041 4.684 4.640 0.004 0.000 0.331 191 D C -0.354 175.962 176.300 0.027 0.000 1.331 191 D CA -0.645 53.366 54.000 0.018 0.000 0.866 191 D CB -0.476 40.335 40.800 0.019 0.000 1.409 191 D HN -0.242 nan 8.370 nan 0.000 0.486 192 D N -0.931 119.486 120.400 0.030 0.000 2.378 192 D HA -0.082 4.560 4.640 0.004 0.000 0.227 192 D C 1.193 177.518 176.300 0.041 0.000 1.012 192 D CA 0.932 54.956 54.000 0.039 0.000 0.905 192 D CB -0.458 40.366 40.800 0.039 0.000 0.895 192 D HN 0.291 nan 8.370 nan 0.000 0.532 193 S N -0.715 115.007 115.700 0.036 0.000 2.562 193 S HA -0.004 4.469 4.470 0.004 0.000 0.221 193 S C 0.782 175.410 174.600 0.045 0.000 0.975 193 S CA -0.576 57.645 58.200 0.036 0.000 0.918 193 S CB -0.447 62.771 63.200 0.029 0.000 0.772 193 S HN 0.227 nan 8.310 nan 0.000 0.531 194 L N 3.175 124.431 121.223 0.054 0.000 2.334 194 L HA 0.386 4.728 4.340 0.004 0.000 0.286 194 L C 0.146 177.063 176.870 0.080 0.000 1.108 194 L CA -0.276 54.605 54.840 0.069 0.000 0.875 194 L CB 0.294 42.400 42.059 0.079 0.000 1.246 194 L HN 0.256 nan 8.230 nan 0.000 0.439 195 E N 6.418 126.662 120.200 0.073 0.000 2.493 195 E HA 0.075 4.428 4.350 0.004 0.000 0.255 195 E C -2.148 174.512 176.600 0.099 0.000 0.999 195 E CA -1.335 55.109 56.400 0.073 0.000 0.934 195 E CB 0.568 30.296 29.700 0.047 0.000 0.940 195 E HN 0.419 nan 8.360 nan 0.000 0.473 196 P HA -0.025 nan 4.420 nan 0.000 0.272 196 P C -0.021 177.363 177.300 0.140 0.000 1.230 196 P CA -0.205 62.983 63.100 0.147 0.000 0.788 196 P CB 0.386 32.165 31.700 0.132 0.000 0.949 197 F N 1.634 121.606 119.950 0.037 0.000 2.091 197 F HA -0.248 4.281 4.527 0.003 0.000 0.299 197 F C 1.942 177.725 175.800 -0.030 0.000 1.103 197 F CA 1.618 59.589 58.000 -0.049 0.000 1.228 197 F CB -0.661 38.208 39.000 -0.218 0.000 0.984 197 F HN 0.208 nan 8.300 nan 0.000 0.477 198 F N 1.322 121.226 119.950 -0.076 0.000 2.186 198 F HA -0.112 4.419 4.527 0.006 0.000 0.299 198 F C 1.971 177.674 175.800 -0.163 0.000 1.090 198 F CA 2.027 59.935 58.000 -0.153 0.000 1.307 198 F CB -0.722 38.276 39.000 -0.004 0.000 1.019 198 F HN 0.008 nan 8.300 nan 0.000 0.489 199 D N -0.792 119.628 120.400 0.034 0.000 2.123 199 D HA -0.195 4.447 4.640 0.004 0.000 0.196 199 D C 2.373 178.581 176.300 -0.154 0.000 0.992 199 D CA 1.836 55.831 54.000 -0.009 0.000 0.833 199 D CB -0.244 40.597 40.800 0.068 0.000 0.954 199 D HN 0.167 nan 8.370 nan 0.000 0.455 200 S N 0.068 115.632 115.700 -0.226 0.000 2.368 200 S HA -0.116 4.357 4.470 0.004 0.000 0.225 200 S C 1.779 176.140 174.600 -0.398 0.000 1.030 200 S CA 0.343 58.381 58.200 -0.269 0.000 0.999 200 S CB -0.290 62.753 63.200 -0.261 0.000 0.844 200 S HN 0.172 nan 8.310 nan 0.000 0.459 201 L N 1.940 122.767 121.223 -0.660 0.000 2.012 201 L HA -0.066 4.276 4.340 0.004 0.000 0.210 201 L C 2.171 178.754 176.870 -0.479 0.000 1.073 201 L CA 1.663 56.098 54.840 -0.675 0.000 0.748 201 L CB -0.694 40.802 42.059 -0.939 0.000 0.891 201 L HN 0.136 nan 8.230 nan 0.000 0.431 202 V N -0.464 119.160 119.914 -0.483 0.000 2.358 202 V HA -0.258 3.865 4.120 0.004 0.000 0.246 202 V C 2.568 178.556 176.094 -0.176 0.000 1.047 202 V CA 1.906 64.024 62.300 -0.304 0.000 1.035 202 V CB -0.638 31.054 31.823 -0.219 0.000 0.658 202 V HN 0.441 nan 8.190 nan 0.000 0.452 203 K N -0.225 120.080 120.400 -0.158 0.000 2.097 203 K HA -0.205 4.117 4.320 0.004 0.000 0.206 203 K C 2.151 178.677 176.600 -0.123 0.000 1.049 203 K CA 1.617 57.841 56.287 -0.105 0.000 0.933 203 K CB -0.144 32.306 32.500 -0.085 0.000 0.717 203 K HN 0.543 nan 8.250 nan 0.000 0.442 204 Q N -0.102 119.598 119.800 -0.167 0.000 2.402 204 Q HA -0.007 4.336 4.340 0.004 0.000 0.206 204 Q C 0.719 176.597 176.000 -0.203 0.000 0.919 204 Q CA 0.671 56.376 55.803 -0.163 0.000 0.923 204 Q CB 0.792 29.436 28.738 -0.157 0.000 1.048 204 Q HN 0.317 nan 8.270 nan 0.000 0.515 205 T N -4.026 110.395 114.554 -0.222 0.000 2.883 205 T HA 0.258 4.610 4.350 0.004 0.000 0.284 205 T C 0.168 174.728 174.700 -0.233 0.000 1.041 205 T CA -0.733 61.213 62.100 -0.256 0.000 1.007 205 T CB 0.945 69.701 68.868 -0.186 0.000 1.220 205 T HN 0.085 nan 8.240 nan 0.000 0.552 206 H N -0.982 118.058 119.070 -0.051 0.000 2.547 206 H HA 0.354 4.912 4.556 0.004 0.000 0.266 206 H C 0.477 175.787 175.328 -0.031 0.000 0.988 206 H CA -0.364 55.664 56.048 -0.033 0.000 1.147 206 H CB 0.033 29.786 29.762 -0.016 0.000 1.365 206 H HN 0.203 nan 8.280 nan 0.000 0.589 207 V N 3.276 123.203 119.914 0.022 0.000 2.540 207 V HA -0.023 4.100 4.120 0.004 0.000 0.297 207 V C -1.723 174.391 176.094 0.034 0.000 1.024 207 V CA -1.225 61.082 62.300 0.012 0.000 1.105 207 V CB 0.607 32.389 31.823 -0.069 0.000 0.938 207 V HN 0.193 nan 8.190 nan 0.000 0.482 208 P HA 0.057 nan 4.420 nan 0.000 0.269 208 P C -0.104 177.302 177.300 0.176 0.000 1.215 208 P CA -0.241 62.926 63.100 0.111 0.000 0.780 208 P CB 0.308 32.077 31.700 0.115 0.000 0.898 209 N N 2.507 121.323 118.700 0.195 0.000 3.178 209 N HA 0.198 4.940 4.740 0.004 0.000 0.300 209 N C -0.986 174.747 175.510 0.372 0.000 1.242 209 N CA 0.190 53.437 53.050 0.328 0.000 1.192 209 N CB -1.176 37.459 38.487 0.246 0.000 1.463 209 N HN 0.335 nan 8.380 nan 0.000 0.539 210 L N 1.326 122.812 121.223 0.439 0.000 2.556 210 L HA 0.624 4.966 4.340 0.004 0.000 0.257 210 L C -1.809 175.249 176.870 0.313 0.000 0.955 210 L CA -0.926 54.048 54.840 0.223 0.000 0.850 210 L CB 1.125 43.252 42.059 0.113 0.000 1.398 210 L HN 0.125 nan 8.230 nan 0.000 0.412 211 F N 1.220 121.159 119.950 -0.018 0.000 2.626 211 F HA 0.906 5.436 4.527 0.005 0.000 0.311 211 F C -1.043 174.727 175.800 -0.050 0.000 1.088 211 F CA -0.479 57.499 58.000 -0.036 0.000 0.949 211 F CB 1.712 40.600 39.000 -0.187 0.000 1.322 211 F HN 0.483 nan 8.300 nan 0.000 0.461 212 S N 1.866 117.624 115.700 0.097 0.000 2.548 212 S HA 0.853 5.326 4.470 0.004 0.000 0.286 212 S C -1.554 173.081 174.600 0.059 0.000 1.098 212 S CA -0.826 57.302 58.200 -0.119 0.000 0.930 212 S CB 1.886 64.842 63.200 -0.407 0.000 1.070 212 S HN 0.866 nan 8.310 nan 0.000 0.480 213 L N 1.935 123.148 121.223 -0.017 0.000 2.356 213 L HA 0.550 4.893 4.340 0.004 0.000 0.277 213 L C -0.324 176.578 176.870 0.052 0.000 0.996 213 L CA -0.381 54.491 54.840 0.054 0.000 0.822 213 L CB 2.005 44.110 42.059 0.076 0.000 1.256 213 L HN 0.781 nan 8.230 nan 0.000 0.413 214 Q N 5.094 124.975 119.800 0.136 0.000 2.462 214 Q HA 0.467 4.810 4.340 0.004 0.000 0.247 214 Q C -1.587 174.396 176.000 -0.030 0.000 1.044 214 Q CA -0.553 55.339 55.803 0.149 0.000 0.803 214 Q CB 1.067 29.940 28.738 0.224 0.000 1.190 214 Q HN 0.620 nan 8.270 nan 0.000 0.507 215 L N 3.447 124.585 121.223 -0.143 0.000 2.275 215 L HA 0.488 4.831 4.340 0.004 0.000 0.288 215 L C -0.221 176.569 176.870 -0.133 0.000 1.046 215 L CA -0.710 53.887 54.840 -0.404 0.000 0.805 215 L CB 1.074 42.690 42.059 -0.740 0.000 1.193 215 L HN 0.667 nan 8.230 nan 0.000 0.426 232 G N -2.327 106.524 108.800 0.085 0.000 2.731 232 G HA2 0.993 4.956 3.960 0.004 0.000 0.309 232 G HA3 0.993 4.956 3.960 0.004 0.000 0.309 232 G C -0.314 174.690 174.900 0.173 0.000 1.273 232 G CA 0.082 45.236 45.100 0.091 0.000 0.798 232 G HN 2.265 nan 8.290 nan 0.000 0.509 233 G N -1.716 107.130 108.800 0.077 0.000 2.350 233 G HA2 0.545 4.508 3.960 0.004 0.000 0.276 233 G HA3 0.545 4.508 3.960 0.004 0.000 0.276 233 G C -1.242 173.672 174.900 0.024 0.000 1.313 233 G CA 0.445 45.568 45.100 0.039 0.000 0.903 233 G HN 1.490 nan 8.290 nan 0.000 0.490 234 S N -0.364 115.355 115.700 0.031 0.000 2.541 234 S HA 0.692 5.164 4.470 0.004 0.000 0.280 234 S C -0.525 174.120 174.600 0.076 0.000 1.112 234 S CA -0.467 57.767 58.200 0.057 0.000 0.925 234 S CB 1.734 64.982 63.200 0.081 0.000 1.067 234 S HN 0.878 nan 8.310 nan 0.000 0.479 235 M N 4.509 124.153 119.600 0.073 0.000 2.114 235 M HA 0.523 5.005 4.480 0.004 0.000 0.332 235 M C -1.801 174.580 176.300 0.135 0.000 1.014 235 M CA -0.670 54.686 55.300 0.093 0.000 0.956 235 M CB 0.307 32.924 32.600 0.028 0.000 1.551 235 M HN 0.455 nan 8.290 nan 0.000 0.427 236 I N 6.965 127.648 120.570 0.188 0.000 2.312 236 I HA 0.359 4.531 4.170 0.004 0.000 0.290 236 I C -0.225 176.035 176.117 0.238 0.000 1.008 236 I CA -0.485 60.935 61.300 0.201 0.000 1.226 236 I CB 0.694 38.833 38.000 0.232 0.000 1.371 236 I HN 0.759 nan 8.210 nan 0.000 0.468 237 I N 5.010 125.720 120.570 0.232 0.000 2.353 237 I HA 0.415 4.588 4.170 0.004 0.000 0.293 237 I C 1.163 177.436 176.117 0.260 0.000 0.992 237 I CA 0.002 61.489 61.300 0.310 0.000 1.268 237 I CB 1.540 39.715 38.000 0.291 0.000 1.387 237 I HN 0.874 nan 8.210 nan 0.000 0.478 238 G N 4.032 113.019 108.800 0.311 0.000 2.175 238 G HA2 -0.108 3.855 3.960 0.004 0.000 0.244 238 G HA3 -0.108 3.855 3.960 0.004 0.000 0.244 238 G C 0.232 175.240 174.900 0.179 0.000 0.982 238 G CA -0.156 45.080 45.100 0.227 0.000 0.641 238 G HN 1.197 nan 8.290 nan 0.000 0.527 239 G N -1.288 107.621 108.800 0.182 0.000 2.428 239 G HA2 0.599 4.562 3.960 0.004 0.000 0.304 239 G HA3 0.599 4.562 3.960 0.004 0.000 0.304 239 G C -1.579 173.424 174.900 0.171 0.000 1.303 239 G CA -0.405 44.790 45.100 0.158 0.000 0.825 239 G HN 0.783 nan 8.290 nan 0.000 0.484 240 I N 1.025 121.708 120.570 0.189 0.000 2.436 240 I HA 0.316 4.489 4.170 0.004 0.000 0.289 240 I C -1.265 175.002 176.117 0.250 0.000 1.010 240 I CA -0.642 60.804 61.300 0.245 0.000 1.098 240 I CB 2.188 40.285 38.000 0.161 0.000 1.266 240 I HN 0.326 nan 8.210 nan 0.000 0.434 241 D N 5.567 126.117 120.400 0.250 0.000 2.412 241 D HA 0.167 4.809 4.640 0.004 0.000 0.224 241 D C 1.072 177.357 176.300 -0.025 0.000 1.093 241 D CA -0.123 53.948 54.000 0.118 0.000 0.850 241 D CB 0.742 41.583 40.800 0.068 0.000 1.046 241 D HN 0.520 nan 8.370 nan 0.000 0.507 242 H N 1.641 120.682 119.070 -0.050 0.000 2.489 242 H HA -0.117 4.442 4.556 0.004 0.000 0.293 242 H C 1.853 176.932 175.328 -0.416 0.000 1.066 242 H CA 1.325 57.194 56.048 -0.298 0.000 1.305 242 H CB 0.403 30.028 29.762 -0.229 0.000 1.386 242 H HN 0.414 nan 8.280 nan 0.000 0.551 243 S N 0.720 116.334 115.700 -0.142 0.000 2.507 243 S HA -0.032 4.441 4.470 0.004 0.000 0.235 243 S C 1.876 176.346 174.600 -0.217 0.000 0.988 243 S CA 0.394 58.496 58.200 -0.163 0.000 0.944 243 S CB -0.437 62.710 63.200 -0.089 0.000 0.762 243 S HN 0.322 nan 8.310 nan 0.000 0.526 244 L N 0.109 121.144 121.223 -0.315 0.000 2.567 244 L HA 0.335 4.678 4.340 0.004 0.000 0.225 244 L C 0.443 177.124 176.870 -0.314 0.000 1.119 244 L CA -0.218 54.400 54.840 -0.370 0.000 0.871 244 L CB -0.310 41.379 42.059 -0.618 0.000 1.036 244 L HN 0.583 nan 8.230 nan 0.000 0.459 245 Y N -2.088 117.976 120.300 -0.393 0.000 2.644 245 Y HA 0.695 5.248 4.550 0.004 0.000 0.338 245 Y C -0.340 175.473 175.900 -0.146 0.000 1.119 245 Y CA -1.435 56.529 58.100 -0.227 0.000 1.060 245 Y CB 1.039 39.411 38.460 -0.147 0.000 1.294 245 Y HN -0.097 nan 8.280 nan 0.000 0.472 246 T N -1.105 113.459 114.554 0.017 0.000 2.916 246 T HA 0.779 5.132 4.350 0.004 0.000 0.292 246 T C 0.370 175.151 174.700 0.135 0.000 1.064 246 T CA -0.261 61.809 62.100 -0.049 0.000 1.011 246 T CB 1.086 69.885 68.868 -0.116 0.000 1.152 246 T HN 2.298 nan 8.240 nan 0.000 0.510 247 G N 1.496 110.346 108.800 0.084 0.000 2.601 247 G HA2 -0.078 3.885 3.960 0.004 0.000 0.252 247 G HA3 -0.078 3.885 3.960 0.004 0.000 0.252 247 G C -0.191 174.833 174.900 0.206 0.000 1.294 247 G CA -0.230 44.950 45.100 0.133 0.000 0.912 247 G HN 1.321 nan 8.290 nan 0.000 0.574 248 S N -0.499 115.296 115.700 0.158 0.000 2.578 248 S HA 0.641 5.113 4.470 0.004 0.000 0.283 248 S C 0.416 174.970 174.600 -0.075 0.000 1.195 248 S CA -0.579 57.636 58.200 0.025 0.000 1.050 248 S CB 1.506 64.621 63.200 -0.142 0.000 1.012 248 S HN 0.640 nan 8.310 nan 0.000 0.511 249 L N 2.300 123.359 121.223 -0.274 0.000 2.319 249 L HA 0.319 4.661 4.340 0.004 0.000 0.280 249 L C -1.036 175.416 176.870 -0.697 0.000 1.099 249 L CA -0.180 54.353 54.840 -0.511 0.000 0.828 249 L CB 0.383 42.059 42.059 -0.640 0.000 1.150 249 L HN 0.650 nan 8.230 nan 0.000 0.442 250 W N 3.089 123.971 121.300 -0.696 0.000 2.520 250 W HA 0.443 5.105 4.660 0.005 0.000 0.323 250 W C -0.644 175.264 176.519 -1.019 0.000 1.062 250 W CA -0.218 56.571 57.345 -0.927 0.000 1.215 250 W CB 1.018 29.583 29.460 -1.493 0.000 1.340 250 W HN 0.225 nan 8.180 nan 0.000 0.516 251 Y N 1.501 121.650 120.300 -0.252 0.000 2.377 251 Y HA 0.519 5.071 4.550 0.004 0.000 0.339 251 Y C 0.504 176.588 175.900 0.308 0.000 1.011 251 Y CA -0.803 57.300 58.100 0.004 0.000 1.093 251 Y CB 2.235 40.673 38.460 -0.036 0.000 1.201 251 Y HN 0.150 nan 8.280 nan 0.000 0.455 252 T N 4.894 119.780 114.554 0.553 0.000 2.829 252 T HA 0.501 4.854 4.350 0.004 0.000 0.280 252 T C -2.881 172.002 174.700 0.305 0.000 0.999 252 T CA -2.612 59.773 62.100 0.476 0.000 0.983 252 T CB 1.076 70.206 68.868 0.436 0.000 0.968 252 T HN 0.228 nan 8.240 nan 0.000 0.446 253 P HA 0.304 nan 4.420 nan 0.000 0.271 253 P C -0.464 176.951 177.300 0.191 0.000 1.216 253 P CA -0.252 62.958 63.100 0.182 0.000 0.776 253 P CB 0.305 32.093 31.700 0.147 0.000 0.881 254 I N 3.424 124.110 120.570 0.194 0.000 2.421 254 I HA 0.112 4.285 4.170 0.004 0.000 0.291 254 I C 1.933 178.161 176.117 0.184 0.000 1.089 254 I CA 0.109 61.550 61.300 0.235 0.000 1.354 254 I CB 0.485 38.663 38.000 0.297 0.000 1.413 254 I HN 0.413 nan 8.210 nan 0.000 0.513 255 R N 6.306 126.926 120.500 0.201 0.000 2.090 255 R HA 0.080 4.423 4.340 0.004 0.000 0.228 255 R C 0.763 177.145 176.300 0.136 0.000 1.110 255 R CA 1.093 57.291 56.100 0.163 0.000 0.973 255 R CB 0.287 30.696 30.300 0.181 0.000 0.869 255 R HN 0.628 nan 8.270 nan 0.000 0.440 256 R N 0.047 120.667 120.500 0.200 0.000 2.604 256 R HA 0.131 4.474 4.340 0.004 0.000 0.270 256 R C -1.523 174.902 176.300 0.209 0.000 1.052 256 R CA -0.540 55.632 56.100 0.121 0.000 0.902 256 R CB 1.643 31.943 30.300 -0.000 0.000 1.233 256 R HN 0.125 nan 8.270 nan 0.000 0.455 257 E N 4.849 125.008 120.200 -0.068 0.000 1.861 257 E HA 0.099 4.452 4.350 0.004 0.000 0.263 257 E C -0.243 176.319 176.600 -0.063 0.000 1.137 257 E CA -0.063 56.051 56.400 -0.477 0.000 0.944 257 E CB 0.316 29.416 29.700 -1.001 0.000 1.092 257 E HN 0.477 nan 8.360 nan 0.000 0.420 258 W N 1.856 123.138 121.300 -0.030 0.000 4.502 258 W HA 0.173 4.836 4.660 0.004 0.000 0.167 258 W C -0.243 176.277 176.519 0.002 0.000 3.449 258 W CA -0.335 57.019 57.345 0.014 0.000 1.214 258 W CB -0.671 28.778 29.460 -0.020 0.000 2.088 258 W HN 0.056 nan 8.180 nan 0.000 0.386 259 Y N 0.992 121.057 120.300 -0.391 0.000 2.279 259 Y HA 0.137 4.690 4.550 0.005 0.000 0.350 259 Y C 0.175 176.004 175.900 -0.118 0.000 1.288 259 Y CA 0.220 58.103 58.100 -0.363 0.000 1.547 259 Y CB -0.125 37.983 38.460 -0.588 0.000 1.381 259 Y HN -0.108 nan 8.280 nan 0.000 0.630 260 Y N 0.827 121.321 120.300 0.324 0.000 2.568 260 Y HA 0.086 4.638 4.550 0.004 0.000 0.338 260 Y C 0.455 176.509 175.900 0.257 0.000 1.245 260 Y CA -0.271 58.038 58.100 0.347 0.000 1.667 260 Y CB -0.364 38.317 38.460 0.369 0.000 1.568 260 Y HN 0.419 nan 8.280 nan 0.000 0.471 261 E N 2.990 123.406 120.200 0.359 0.000 2.289 261 E HA 0.418 4.770 4.350 0.004 0.000 0.278 261 E C -0.699 176.063 176.600 0.270 0.000 1.032 261 E CA -0.504 56.070 56.400 0.290 0.000 0.854 261 E CB 0.835 30.796 29.700 0.434 0.000 1.046 261 E HN 0.438 nan 8.360 nan 0.000 0.409 262 V N 1.798 121.833 119.914 0.203 0.000 3.164 262 V HA 0.617 4.740 4.120 0.004 0.000 0.313 262 V C -0.759 175.412 176.094 0.129 0.000 1.188 262 V CA -1.012 61.389 62.300 0.169 0.000 1.058 262 V CB 1.908 33.824 31.823 0.155 0.000 1.110 262 V HN 0.518 nan 8.190 nan 0.000 0.453 263 I N 1.893 122.522 120.570 0.098 0.000 2.418 263 I HA 0.509 4.681 4.170 0.004 0.000 0.287 263 I C -0.451 175.682 176.117 0.027 0.000 1.008 263 I CA -0.541 60.809 61.300 0.084 0.000 1.104 263 I CB 1.514 39.573 38.000 0.099 0.000 1.264 263 I HN 0.607 nan 8.210 nan 0.000 0.438 264 I N 6.434 127.025 120.570 0.036 0.000 2.342 264 I HA 0.155 4.327 4.170 0.004 0.000 0.291 264 I C 1.243 177.407 176.117 0.079 0.000 1.010 264 I CA -0.214 61.077 61.300 -0.015 0.000 1.308 264 I CB 1.642 39.613 38.000 -0.048 0.000 1.400 264 I HN 0.501 nan 8.210 nan 0.000 0.488 265 V N 2.857 122.785 119.914 0.023 0.000 3.621 265 V HA 0.399 4.522 4.120 0.004 0.000 0.263 265 V C 0.593 176.725 176.094 0.062 0.000 1.272 265 V CA 0.158 62.500 62.300 0.070 0.000 1.080 265 V CB -0.085 31.749 31.823 0.018 0.000 0.816 265 V HN 0.852 nan 8.190 nan 0.000 0.451 266 R N -0.443 120.004 120.500 -0.087 0.000 2.634 266 R HA 0.663 5.005 4.340 0.004 0.000 0.263 266 R C -2.425 173.653 176.300 -0.369 0.000 1.060 266 R CA -0.374 55.586 56.100 -0.234 0.000 0.898 266 R CB 2.622 32.590 30.300 -0.553 0.000 1.253 266 R HN 0.075 nan 8.270 nan 0.000 0.461 267 V N 2.733 122.363 119.914 -0.474 0.000 2.638 267 V HA 0.486 4.609 4.120 0.004 0.000 0.306 267 V C -0.742 175.263 176.094 -0.148 0.000 1.052 267 V CA -0.735 61.350 62.300 -0.358 0.000 0.885 267 V CB 1.948 33.420 31.823 -0.585 0.000 0.999 267 V HN 0.774 nan 8.190 nan 0.000 0.424 268 E N 4.261 124.432 120.200 -0.049 0.000 2.266 268 E HA 0.620 4.973 4.350 0.004 0.000 0.268 268 E C -1.492 175.104 176.600 -0.007 0.000 0.879 268 E CA -0.826 55.568 56.400 -0.012 0.000 0.762 268 E CB 2.660 32.390 29.700 0.050 0.000 1.199 268 E HN 0.394 nan 8.360 nan 0.000 0.422 269 I N 2.927 123.497 120.570 0.001 0.000 2.410 269 I HA 0.200 4.373 4.170 0.004 0.000 0.286 269 I C -0.116 176.025 176.117 0.040 0.000 1.009 269 I CA -0.783 60.531 61.300 0.023 0.000 1.111 269 I CB 0.972 38.978 38.000 0.011 0.000 1.262 269 I HN 0.587 nan 8.210 nan 0.000 0.443 270 N N 5.071 123.811 118.700 0.066 0.000 2.699 270 N HA -0.217 4.526 4.740 0.004 0.000 0.256 270 N C 1.244 176.780 175.510 0.044 0.000 0.993 270 N CA 1.378 54.467 53.050 0.064 0.000 0.759 270 N CB -0.692 37.835 38.487 0.067 0.000 0.906 270 N HN 1.124 nan 8.380 nan 0.000 0.541 271 G N -1.663 107.161 108.800 0.041 0.000 2.184 271 G HA2 -0.339 3.624 3.960 0.004 0.000 0.264 271 G HA3 -0.339 3.624 3.960 0.004 0.000 0.264 271 G C -0.197 174.712 174.900 0.015 0.000 0.975 271 G CA 0.547 45.668 45.100 0.034 0.000 0.642 271 G HN 0.469 nan 8.290 nan 0.000 0.536 272 Q N 0.996 120.801 119.800 0.009 0.000 2.303 272 Q HA 0.390 4.732 4.340 0.004 0.000 0.257 272 Q C -0.297 175.694 176.000 -0.016 0.000 0.941 272 Q CA -0.588 55.212 55.803 -0.005 0.000 0.931 272 Q CB 1.553 30.290 28.738 -0.002 0.000 1.215 272 Q HN 0.417 nan 8.270 nan 0.000 0.437 273 D N 2.212 122.593 120.400 -0.032 0.000 2.488 273 D HA -0.049 4.594 4.640 0.004 0.000 0.238 273 D C 0.897 177.191 176.300 -0.009 0.000 1.138 273 D CA 0.196 54.170 54.000 -0.043 0.000 0.873 273 D CB 0.867 41.631 40.800 -0.060 0.000 1.183 273 D HN 0.501 nan 8.370 nan 0.000 0.458 274 L N 3.030 124.264 121.223 0.019 0.000 2.362 274 L HA -0.059 4.284 4.340 0.004 0.000 0.219 274 L C 0.985 177.893 176.870 0.063 0.000 1.134 274 L CA 0.430 55.304 54.840 0.057 0.000 0.807 274 L CB -0.446 41.685 42.059 0.121 0.000 0.927 274 L HN 0.608 nan 8.230 nan 0.000 0.447 275 K N 0.667 121.101 120.400 0.057 0.000 3.393 275 K HA -0.176 4.146 4.320 0.004 0.000 0.272 275 K C -0.402 176.197 176.600 -0.001 0.000 1.004 275 K CA 0.614 56.911 56.287 0.017 0.000 0.764 275 K CB -1.317 31.180 32.500 -0.005 0.000 1.373 275 K HN 0.313 nan 8.250 nan 0.000 0.458 276 M N 0.197 119.791 119.600 -0.010 0.000 2.662 276 M HA 0.213 4.696 4.480 0.004 0.000 0.310 276 M C 0.153 176.323 176.300 -0.216 0.000 1.204 276 M CA -0.975 54.242 55.300 -0.139 0.000 0.891 276 M CB 1.421 33.868 32.600 -0.256 0.000 1.732 276 M HN 0.056 nan 8.290 nan 0.000 0.467 277 D N 1.324 121.604 120.400 -0.201 0.000 2.487 277 D HA -0.021 4.621 4.640 0.004 0.000 0.243 277 D C 1.095 177.207 176.300 -0.314 0.000 1.154 277 D CA 0.001 53.893 54.000 -0.181 0.000 0.876 277 D CB 1.025 41.750 40.800 -0.124 0.000 1.161 277 D HN 0.867 nan 8.370 nan 0.000 0.478 278 c N 3.740 122.215 118.600 -0.209 0.000 2.422 278 c HA -0.006 4.567 4.570 0.004 0.000 0.286 278 c C 2.123 176.137 174.090 -0.126 0.000 1.412 278 c CA -0.065 56.147 56.329 -0.195 0.000 1.786 278 c CB -0.661 41.886 42.510 0.061 0.000 1.835 278 c HN 0.617 nan 8.230 nan 0.000 0.533 279 K N 0.965 121.329 120.400 -0.061 0.000 2.211 279 K HA -0.110 4.213 4.320 0.004 0.000 0.204 279 K C 2.150 178.795 176.600 0.074 0.000 1.047 279 K CA 1.507 57.836 56.287 0.070 0.000 0.935 279 K CB -0.147 32.420 32.500 0.110 0.000 0.728 279 K HN 0.572 nan 8.250 nan 0.000 0.452 280 E N 0.086 120.213 120.200 -0.122 0.000 2.153 280 E HA -0.183 4.169 4.350 0.004 0.000 0.194 280 E C 1.734 178.328 176.600 -0.011 0.000 0.988 280 E CA 1.272 57.609 56.400 -0.106 0.000 0.811 280 E CB -0.202 29.353 29.700 -0.242 0.000 0.746 280 E HN 0.559 nan 8.360 nan 0.000 0.466 281 Y N 0.693 121.036 120.300 0.070 0.000 2.421 281 Y HA -0.036 4.517 4.550 0.004 0.000 0.292 281 Y C 1.413 177.337 175.900 0.042 0.000 1.136 281 Y CA 0.324 58.449 58.100 0.042 0.000 1.255 281 Y CB 0.201 38.670 38.460 0.015 0.000 0.991 281 Y HN 0.016 nan 8.280 nan 0.000 0.552 282 N N -1.006 117.810 118.700 0.193 0.000 2.291 282 N HA -0.023 4.720 4.740 0.004 0.000 0.244 282 N C -1.034 174.527 175.510 0.085 0.000 1.216 282 N CA -0.110 53.026 53.050 0.144 0.000 0.879 282 N CB 0.230 38.826 38.487 0.180 0.000 1.167 282 N HN 0.187 nan 8.380 nan 0.000 0.515 283 Y N 3.351 123.564 120.300 -0.145 0.000 2.452 283 Y HA 0.133 4.686 4.550 0.005 0.000 0.348 283 Y C 0.707 176.406 175.900 -0.334 0.000 0.985 283 Y CA -1.012 56.790 58.100 -0.497 0.000 1.214 283 Y CB 0.402 38.582 38.460 -0.467 0.000 1.136 283 Y HN 0.020 nan 8.280 nan 0.000 0.523 284 D N 4.153 124.087 120.400 -0.778 0.000 2.398 284 D HA 0.102 4.745 4.640 0.004 0.000 0.210 284 D C -0.507 175.766 176.300 -0.045 0.000 1.094 284 D CA -0.025 53.683 54.000 -0.486 0.000 0.839 284 D CB 0.178 40.772 40.800 -0.344 0.000 0.963 284 D HN 0.624 nan 8.370 nan 0.000 0.506 285 K N -1.705 118.653 120.400 -0.071 0.000 2.607 285 K HA 0.579 4.901 4.320 0.004 0.000 0.287 285 K C -1.567 175.012 176.600 -0.035 0.000 0.996 285 K CA -0.813 55.500 56.287 0.043 0.000 0.876 285 K CB 1.289 33.835 32.500 0.077 0.000 1.496 285 K HN -0.183 nan 8.250 nan 0.000 0.415 286 S N 1.113 116.822 115.700 0.014 0.000 2.532 286 S HA 0.649 5.122 4.470 0.004 0.000 0.299 286 S C -0.511 174.083 174.600 -0.010 0.000 1.105 286 S CA -0.871 57.323 58.200 -0.010 0.000 1.018 286 S CB 0.640 63.862 63.200 0.036 0.000 1.021 286 S HN 0.586 nan 8.310 nan 0.000 0.483 287 I N -0.650 119.889 120.570 -0.051 0.000 2.934 287 I HA 0.809 4.982 4.170 0.004 0.000 0.306 287 I C -1.288 174.881 176.117 0.087 0.000 1.110 287 I CA -1.237 60.061 61.300 -0.003 0.000 1.019 287 I CB 1.886 39.777 38.000 -0.182 0.000 1.227 287 I HN 0.263 nan 8.210 nan 0.000 0.434 288 V N 3.013 123.051 119.914 0.207 0.000 2.347 288 V HA 0.401 4.524 4.120 0.004 0.000 0.280 288 V C -0.935 175.325 176.094 0.276 0.000 1.021 288 V CA 0.046 62.492 62.300 0.243 0.000 0.847 288 V CB 0.935 32.920 31.823 0.271 0.000 0.990 288 V HN 0.759 nan 8.190 nan 0.000 0.444 289 D N 2.996 123.508 120.400 0.187 0.000 2.346 289 D HA 0.196 4.839 4.640 0.004 0.000 0.255 289 D C 1.125 177.488 176.300 0.104 0.000 1.276 289 D CA -0.024 54.063 54.000 0.144 0.000 0.941 289 D CB 1.784 42.642 40.800 0.096 0.000 1.199 289 D HN 0.473 nan 8.370 nan 0.000 0.537 290 S N 1.162 116.910 115.700 0.080 0.000 2.474 290 S HA -0.030 4.443 4.470 0.004 0.000 0.235 290 S C 1.854 176.477 174.600 0.039 0.000 0.997 290 S CA 0.806 59.032 58.200 0.045 0.000 0.949 290 S CB 0.012 63.199 63.200 -0.021 0.000 0.766 290 S HN 0.385 nan 8.310 nan 0.000 0.517 291 G N 0.346 109.156 108.800 0.018 0.000 2.813 291 G HA2 0.224 4.187 3.960 0.004 0.000 0.209 291 G HA3 0.224 4.187 3.960 0.004 0.000 0.209 291 G C 0.262 175.161 174.900 -0.001 0.000 1.150 291 G CA 0.175 45.262 45.100 -0.022 0.000 0.785 291 G HN 0.489 nan 8.290 nan 0.000 0.535 292 T N 0.253 114.828 114.554 0.035 0.000 2.824 292 T HA 0.378 4.730 4.350 0.004 0.000 0.280 292 T C 1.353 176.085 174.700 0.054 0.000 0.995 292 T CA -0.348 61.773 62.100 0.035 0.000 1.009 292 T CB 1.908 70.794 68.868 0.029 0.000 0.955 292 T HN -0.033 nan 8.240 nan 0.000 0.452 293 T N 3.230 117.814 114.554 0.050 0.000 2.701 293 T HA -0.017 4.336 4.350 0.004 0.000 0.263 293 T C 1.083 175.817 174.700 0.057 0.000 1.040 293 T CA 0.968 63.108 62.100 0.066 0.000 1.147 293 T CB -0.075 68.825 68.868 0.054 0.000 0.865 293 T HN 0.402 nan 8.240 nan 0.000 0.426 294 N N 1.044 119.759 118.700 0.026 0.000 2.434 294 N HA 0.378 5.121 4.740 0.004 0.000 0.266 294 N C -0.760 174.752 175.510 0.004 0.000 1.223 294 N CA -0.765 52.286 53.050 0.001 0.000 0.972 294 N CB 0.349 38.812 38.487 -0.040 0.000 1.207 294 N HN 0.087 nan 8.380 nan 0.000 0.525 295 L N 1.255 122.471 121.223 -0.012 0.000 2.315 295 L HA 0.276 4.619 4.340 0.004 0.000 0.283 295 L C -0.227 176.624 176.870 -0.032 0.000 1.089 295 L CA 0.131 54.963 54.840 -0.013 0.000 0.833 295 L CB -0.208 41.841 42.059 -0.017 0.000 1.170 295 L HN 0.353 nan 8.230 nan 0.000 0.442 296 R N 5.910 126.392 120.500 -0.029 0.000 2.460 296 R HA 0.719 5.062 4.340 0.004 0.000 0.303 296 R C -1.238 175.052 176.300 -0.017 0.000 0.968 296 R CA -0.803 55.270 56.100 -0.045 0.000 0.889 296 R CB 1.498 31.756 30.300 -0.070 0.000 1.123 296 R HN 0.601 nan 8.270 nan 0.000 0.455 297 L N 3.237 124.471 121.223 0.018 0.000 2.381 297 L HA 0.492 4.835 4.340 0.004 0.000 0.268 297 L C -2.356 174.554 176.870 0.067 0.000 0.997 297 L CA -2.749 52.138 54.840 0.077 0.000 0.818 297 L CB 2.396 44.562 42.059 0.179 0.000 1.310 297 L HN 0.282 nan 8.230 nan 0.000 0.416 298 P HA -0.050 nan 4.420 nan 0.000 0.265 298 P C 0.280 177.665 177.300 0.143 0.000 1.187 298 P CA 0.042 63.184 63.100 0.070 0.000 0.766 298 P CB 0.632 32.404 31.700 0.120 0.000 0.820 299 K N 4.214 124.688 120.400 0.123 0.000 2.077 299 K HA -0.299 4.024 4.320 0.004 0.000 0.213 299 K C 1.793 178.515 176.600 0.203 0.000 1.051 299 K CA 2.140 58.524 56.287 0.163 0.000 0.929 299 K CB -0.189 32.382 32.500 0.117 0.000 0.715 299 K HN 0.266 nan 8.250 nan 0.000 0.451 300 K N 0.088 120.579 120.400 0.152 0.000 2.057 300 K HA -0.118 4.204 4.320 0.004 0.000 0.207 300 K C 1.875 178.545 176.600 0.118 0.000 1.049 300 K CA 1.566 57.918 56.287 0.108 0.000 0.931 300 K CB 0.087 32.623 32.500 0.060 0.000 0.714 300 K HN 0.084 nan 8.250 nan 0.000 0.440 301 V N 0.980 120.990 119.914 0.160 0.000 2.379 301 V HA -0.194 3.929 4.120 0.004 0.000 0.245 301 V C 2.024 178.215 176.094 0.161 0.000 1.044 301 V CA 1.643 64.053 62.300 0.184 0.000 1.036 301 V CB -0.632 31.344 31.823 0.255 0.000 0.664 301 V HN 0.321 nan 8.190 nan 0.000 0.453 302 F N 1.610 121.598 119.950 0.063 0.000 2.095 302 F HA -0.188 4.342 4.527 0.004 0.000 0.298 302 F C 2.496 178.330 175.800 0.056 0.000 1.104 302 F CA 1.999 60.032 58.000 0.056 0.000 1.232 302 F CB -0.213 38.820 39.000 0.054 0.000 0.987 302 F HN 0.127 nan 8.300 nan 0.000 0.475 303 E N 0.638 120.855 120.200 0.029 0.000 2.110 303 E HA -0.173 4.180 4.350 0.004 0.000 0.193 303 E C 2.425 178.935 176.600 -0.150 0.000 0.988 303 E CA 1.176 57.519 56.400 -0.096 0.000 0.804 303 E CB -0.929 28.803 29.700 0.053 0.000 0.745 303 E HN 0.520 nan 8.360 nan 0.000 0.458 304 A N 1.537 124.315 122.820 -0.069 0.000 1.898 304 A HA -0.021 4.302 4.320 0.004 0.000 0.216 304 A C 2.434 179.956 177.584 -0.103 0.000 1.181 304 A CA 1.856 53.855 52.037 -0.063 0.000 0.620 304 A CB -0.523 18.478 19.000 0.002 0.000 0.819 304 A HN 0.261 nan 8.150 nan 0.000 0.442 305 A N -0.484 122.266 122.820 -0.116 0.000 1.877 305 A HA -0.028 4.294 4.320 0.004 0.000 0.216 305 A C 2.229 179.695 177.584 -0.196 0.000 1.186 305 A CA 1.841 53.803 52.037 -0.126 0.000 0.620 305 A CB -1.012 17.930 19.000 -0.097 0.000 0.822 305 A HN 0.389 nan 8.150 nan 0.000 0.443 306 V N 0.471 120.171 119.914 -0.357 0.000 2.343 306 V HA -0.284 3.838 4.120 0.004 0.000 0.247 306 V C 2.570 178.385 176.094 -0.466 0.000 1.051 306 V CA 2.412 64.435 62.300 -0.461 0.000 1.036 306 V CB -0.666 30.772 31.823 -0.643 0.000 0.654 306 V HN 0.724 nan 8.190 nan 0.000 0.451 307 K N -0.173 120.028 120.400 -0.333 0.000 2.063 307 K HA -0.221 4.102 4.320 0.004 0.000 0.208 307 K C 2.448 178.925 176.600 -0.206 0.000 1.048 307 K CA 1.941 58.070 56.287 -0.263 0.000 0.928 307 K CB -0.297 32.101 32.500 -0.170 0.000 0.713 307 K HN 0.405 nan 8.250 nan 0.000 0.442 308 S N 0.326 115.935 115.700 -0.152 0.000 2.387 308 S HA -0.039 4.433 4.470 0.004 0.000 0.226 308 S C 1.888 176.449 174.600 -0.065 0.000 1.026 308 S CA 0.908 59.055 58.200 -0.088 0.000 0.972 308 S CB -0.184 62.983 63.200 -0.055 0.000 0.814 308 S HN 0.353 nan 8.310 nan 0.000 0.477 309 I N 1.034 121.557 120.570 -0.078 0.000 2.252 309 I HA -0.139 4.034 4.170 0.004 0.000 0.245 309 I C 2.528 178.653 176.117 0.013 0.000 1.102 309 I CA 1.069 62.398 61.300 0.047 0.000 1.385 309 I CB -0.240 37.859 38.000 0.165 0.000 1.064 309 I HN 0.220 nan 8.210 nan 0.000 0.414 310 K N 0.983 121.210 120.400 -0.289 0.000 2.032 310 K HA -0.188 4.135 4.320 0.004 0.000 0.209 310 K C 2.298 178.852 176.600 -0.077 0.000 1.048 310 K CA 1.684 57.814 56.287 -0.262 0.000 0.927 310 K CB -0.336 31.862 32.500 -0.503 0.000 0.712 310 K HN 0.318 nan 8.250 nan 0.000 0.441 311 A N 1.400 124.162 122.820 -0.097 0.000 1.883 311 A HA -0.164 4.159 4.320 0.004 0.000 0.217 311 A C 2.364 179.932 177.584 -0.026 0.000 1.186 311 A CA 2.010 54.012 52.037 -0.058 0.000 0.624 311 A CB -0.792 18.172 19.000 -0.060 0.000 0.822 311 A HN 0.367 nan 8.150 nan 0.000 0.444 312 A N -0.014 122.805 122.820 -0.001 0.000 1.933 312 A HA -0.034 4.288 4.320 0.004 0.000 0.218 312 A C 2.229 179.807 177.584 -0.010 0.000 1.175 312 A CA 2.081 54.128 52.037 0.016 0.000 0.628 312 A CB -0.691 18.349 19.000 0.066 0.000 0.814 312 A HN 1.097 nan 8.150 nan 0.000 0.444 313 S N -0.169 115.530 115.700 -0.002 0.000 2.614 313 S HA 0.085 4.558 4.470 0.004 0.000 0.230 313 S C 1.343 175.912 174.600 -0.051 0.000 0.952 313 S CA 0.634 58.782 58.200 -0.086 0.000 0.949 313 S CB -0.462 62.675 63.200 -0.105 0.000 0.786 313 S HN 0.732 nan 8.310 nan 0.000 0.478 314 S N 0.419 116.094 115.700 -0.042 0.000 2.507 314 S HA -0.095 4.378 4.470 0.004 0.000 0.235 314 S C 1.632 176.178 174.600 -0.091 0.000 0.988 314 S CA 1.167 59.334 58.200 -0.055 0.000 0.944 314 S CB -1.115 62.056 63.200 -0.048 0.000 0.762 314 S HN 0.502 nan 8.310 nan 0.000 0.526 315 T N 1.596 116.092 114.554 -0.096 0.000 2.897 315 T HA -0.014 4.339 4.350 0.004 0.000 0.271 315 T C 0.316 174.934 174.700 -0.135 0.000 1.084 315 T CA 1.024 63.064 62.100 -0.100 0.000 1.123 315 T CB -0.243 68.572 68.868 -0.088 0.000 0.865 315 T HN 0.677 nan 8.240 nan 0.000 0.496 316 E N 0.593 120.668 120.200 -0.210 0.000 2.288 316 E HA 0.423 4.775 4.350 0.004 0.000 0.268 316 E C -0.955 175.261 176.600 -0.641 0.000 0.885 316 E CA -0.963 55.206 56.400 -0.385 0.000 0.767 316 E CB 1.516 30.998 29.700 -0.364 0.000 1.220 316 E HN -0.047 nan 8.360 nan 0.000 0.427 317 K N 2.212 122.225 120.400 -0.646 0.000 2.244 317 K HA 0.477 4.799 4.320 0.004 0.000 0.260 317 K C -0.995 175.233 176.600 -0.619 0.000 0.951 317 K CA -0.427 55.570 56.287 -0.483 0.000 0.826 317 K CB 1.088 33.477 32.500 -0.185 0.000 1.108 317 K HN 0.380 nan 8.250 nan 0.000 0.433 318 F N 2.419 122.446 119.950 0.128 0.000 2.538 318 F HA 0.406 4.936 4.527 0.005 0.000 0.325 318 F C -1.586 174.289 175.800 0.124 0.000 1.066 318 F CA -2.232 55.757 58.000 -0.017 0.000 0.946 318 F CB 0.979 39.789 39.000 -0.317 0.000 1.199 318 F HN 0.322 nan 8.300 nan 0.000 0.473 319 P HA 0.066 nan 4.420 nan 0.000 0.269 319 P C 0.043 177.543 177.300 0.334 0.000 1.215 319 P CA -0.073 63.162 63.100 0.224 0.000 0.780 319 P CB 0.811 32.593 31.700 0.137 0.000 0.898 320 D N 1.790 122.378 120.400 0.315 0.000 2.158 320 D HA -0.131 4.512 4.640 0.004 0.000 0.197 320 D C 2.119 178.601 176.300 0.303 0.000 0.995 320 D CA 1.917 56.133 54.000 0.361 0.000 0.846 320 D CB -0.691 40.249 40.800 0.233 0.000 0.941 320 D HN 0.618 nan 8.370 nan 0.000 0.456 321 G N 0.136 109.062 108.800 0.212 0.000 2.432 321 G HA2 -0.280 3.683 3.960 0.004 0.000 0.219 321 G HA3 -0.280 3.683 3.960 0.004 0.000 0.219 321 G C 1.447 176.438 174.900 0.152 0.000 1.135 321 G CA 0.384 45.581 45.100 0.162 0.000 0.767 321 G HN 0.275 nan 8.290 nan 0.000 0.550 322 F N 0.435 120.369 119.950 -0.027 0.000 2.102 322 F HA -0.022 4.507 4.527 0.004 0.000 0.298 322 F C 2.228 177.932 175.800 -0.160 0.000 1.105 322 F CA 1.190 59.072 58.000 -0.197 0.000 1.239 322 F CB -0.386 38.334 39.000 -0.467 0.000 0.991 322 F HN 0.226 nan 8.300 nan 0.000 0.474 323 W N 0.448 121.662 121.300 -0.144 0.000 2.465 323 W HA -0.005 4.658 4.660 0.004 0.000 0.268 323 W C 1.763 178.374 176.519 0.153 0.000 1.242 323 W CA 0.425 57.615 57.345 -0.258 0.000 1.248 323 W CB -0.367 29.040 29.460 -0.088 0.000 1.118 323 W HN 0.005 nan 8.180 nan 0.000 0.587 324 L N 0.196 121.610 121.223 0.318 0.000 2.592 324 L HA 0.300 4.643 4.340 0.004 0.000 0.227 324 L C 1.801 178.771 176.870 0.167 0.000 1.127 324 L CA 0.573 55.580 54.840 0.278 0.000 0.884 324 L CB -0.767 41.413 42.059 0.203 0.000 1.065 324 L HN 0.207 nan 8.230 nan 0.000 0.457 325 G N 0.648 109.518 108.800 0.118 0.000 2.153 325 G HA2 -0.296 3.667 3.960 0.004 0.000 0.252 325 G HA3 -0.296 3.667 3.960 0.004 0.000 0.252 325 G C 0.595 175.529 174.900 0.057 0.000 0.994 325 G CA 0.534 45.673 45.100 0.065 0.000 0.698 325 G HN 0.525 nan 8.290 nan 0.000 0.521 326 E N -0.592 119.650 120.200 0.069 0.000 2.476 326 E HA 0.155 4.507 4.350 0.004 0.000 0.199 326 E C 1.056 177.695 176.600 0.066 0.000 1.021 326 E CA 0.762 57.201 56.400 0.065 0.000 0.907 326 E CB 0.283 30.027 29.700 0.073 0.000 0.974 326 E HN 0.841 nan 8.360 nan 0.000 0.489 327 Q N 0.104 119.954 119.800 0.083 0.000 2.482 327 Q HA 0.366 4.709 4.340 0.004 0.000 0.286 327 Q C -1.289 174.784 176.000 0.122 0.000 1.007 327 Q CA -0.747 55.105 55.803 0.082 0.000 0.801 327 Q CB 1.082 29.862 28.738 0.070 0.000 1.455 327 Q HN -0.044 nan 8.270 nan 0.000 0.398 328 L N 1.085 122.349 121.223 0.068 0.000 2.439 328 L HA 0.590 4.933 4.340 0.004 0.000 0.261 328 L C -0.169 176.676 176.870 -0.041 0.000 1.153 328 L CA -0.980 53.894 54.840 0.056 0.000 0.808 328 L CB 1.442 43.496 42.059 -0.009 0.000 1.126 328 L HN 0.526 nan 8.230 nan 0.000 0.460 329 V N 1.545 121.368 119.914 -0.152 0.000 2.459 329 V HA 0.483 4.605 4.120 0.004 0.000 0.295 329 V C -0.784 175.001 176.094 -0.515 0.000 1.029 329 V CA -0.299 61.666 62.300 -0.557 0.000 0.874 329 V CB 1.413 32.525 31.823 -1.186 0.000 0.985 329 V HN 0.870 nan 8.190 nan 0.000 0.438 330 c N 6.535 124.760 118.600 -0.626 0.000 2.563 330 c HA 0.710 5.283 4.570 0.004 0.000 0.314 330 c C -0.824 172.953 174.090 -0.521 0.000 1.199 330 c CA -1.080 55.014 56.329 -0.391 0.000 1.564 330 c CB 1.320 43.705 42.510 -0.208 0.000 2.173 330 c HN 0.911 nan 8.230 nan 0.000 0.485 331 W N 1.116 122.418 121.300 0.003 0.000 2.864 331 W HA 0.415 5.078 4.660 0.004 0.000 0.343 331 W C -0.105 176.407 176.519 -0.011 0.000 1.109 331 W CA -0.518 56.822 57.345 -0.007 0.000 1.192 331 W CB 1.133 30.578 29.460 -0.024 0.000 1.426 331 W HN 0.709 nan 8.180 nan 0.000 0.529 332 Q N 1.678 121.610 119.800 0.221 0.000 2.304 332 Q HA 0.223 4.566 4.340 0.004 0.000 0.301 332 Q C 0.392 176.465 176.000 0.121 0.000 1.063 332 Q CA 0.212 56.089 55.803 0.123 0.000 0.947 332 Q CB 0.784 29.578 28.738 0.093 0.000 1.201 332 Q HN 0.465 nan 8.270 nan 0.000 0.389 333 A N 3.414 126.283 122.820 0.081 0.000 2.598 333 A HA 0.281 4.604 4.320 0.004 0.000 0.239 333 A C 1.256 178.882 177.584 0.071 0.000 1.032 333 A CA 0.839 52.920 52.037 0.073 0.000 0.760 333 A CB -0.721 18.306 19.000 0.046 0.000 0.946 333 A HN 1.425 nan 8.150 nan 0.000 0.512 334 G N 1.512 110.361 108.800 0.081 0.000 2.179 334 G HA2 -0.239 3.724 3.960 0.004 0.000 0.260 334 G HA3 -0.239 3.724 3.960 0.004 0.000 0.260 334 G C 0.794 175.715 174.900 0.035 0.000 0.977 334 G CA 1.289 46.432 45.100 0.072 0.000 0.641 334 G HN 2.245 nan 8.290 nan 0.000 0.533 335 T N -1.751 112.805 114.554 0.003 0.000 3.129 335 T HA 0.432 4.785 4.350 0.004 0.000 0.267 335 T C 0.791 175.300 174.700 -0.318 0.000 1.018 335 T CA 0.882 62.935 62.100 -0.078 0.000 0.903 335 T CB 0.364 69.229 68.868 -0.006 0.000 1.067 335 T HN 0.357 nan 8.240 nan 0.000 0.549 336 T N 5.997 120.275 114.554 -0.460 0.000 2.866 336 T HA 0.162 4.515 4.350 0.004 0.000 0.293 336 T C -2.234 171.743 174.700 -1.206 0.000 1.005 336 T CA -0.444 60.970 62.100 -1.144 0.000 1.162 336 T CB 0.623 68.657 68.868 -1.390 0.000 0.968 336 T HN 0.253 nan 8.240 nan 0.000 0.530 337 P HA 0.147 nan 4.420 nan 0.000 0.225 337 P C 0.148 177.240 177.300 -0.347 0.000 1.813 337 P CA -0.412 62.322 63.100 -0.610 0.000 1.013 337 P CB -0.255 31.162 31.700 -0.472 0.000 1.961 338 W N 2.083 123.286 121.300 -0.160 0.000 2.325 338 W HA -0.239 4.424 4.660 0.005 0.000 0.299 338 W C 2.250 178.797 176.519 0.047 0.000 1.215 338 W CA 1.075 58.388 57.345 -0.053 0.000 1.244 338 W CB -1.120 28.285 29.460 -0.091 0.000 1.140 338 W HN 0.263 nan 8.180 nan 0.000 0.523 339 N N 2.174 120.977 118.700 0.172 0.000 2.272 339 N HA -0.206 4.537 4.740 0.004 0.000 0.185 339 N C 1.444 176.965 175.510 0.018 0.000 1.014 339 N CA 2.030 55.102 53.050 0.038 0.000 0.870 339 N CB -1.341 37.080 38.487 -0.109 0.000 0.975 339 N HN 0.479 nan 8.380 nan 0.000 0.433 340 I N -3.622 116.935 120.570 -0.021 0.000 3.111 340 I HA 0.182 4.354 4.170 0.004 0.000 0.272 340 I C -0.276 175.737 176.117 -0.173 0.000 1.268 340 I CA -0.002 61.211 61.300 -0.145 0.000 1.467 340 I CB -0.269 37.577 38.000 -0.257 0.000 1.087 340 I HN -0.251 nan 8.210 nan 0.000 0.467 341 F N 3.535 123.573 119.950 0.145 0.000 2.399 341 F HA 0.581 5.111 4.527 0.005 0.000 0.334 341 F C -2.093 173.857 175.800 0.250 0.000 1.097 341 F CA -2.724 55.431 58.000 0.257 0.000 1.076 341 F CB 0.750 39.920 39.000 0.284 0.000 1.162 341 F HN -0.133 nan 8.300 nan 0.000 0.495 342 P HA 0.218 nan 4.420 nan 0.000 0.278 342 P C -0.780 176.751 177.300 0.386 0.000 1.258 342 P CA -0.305 62.989 63.100 0.323 0.000 0.811 342 P CB 1.565 33.410 31.700 0.241 0.000 1.063 343 V N 2.345 122.411 119.914 0.253 0.000 2.732 343 V HA 0.192 4.315 4.120 0.004 0.000 0.297 343 V C 0.773 176.980 176.094 0.187 0.000 1.060 343 V CA -0.194 62.246 62.300 0.234 0.000 1.038 343 V CB 0.382 32.293 31.823 0.146 0.000 1.003 343 V HN 0.331 nan 8.190 nan 0.000 0.481 344 I N 3.072 123.751 120.570 0.182 0.000 2.378 344 I HA 0.377 4.550 4.170 0.004 0.000 0.291 344 I C -0.079 176.045 176.117 0.013 0.000 0.992 344 I CA -0.050 61.292 61.300 0.070 0.000 1.154 344 I CB 1.831 39.847 38.000 0.027 0.000 1.315 344 I HN 0.506 nan 8.210 nan 0.000 0.448 345 S N 7.176 122.849 115.700 -0.045 0.000 2.449 345 S HA 0.599 5.072 4.470 0.004 0.000 0.310 345 S C -0.383 174.105 174.600 -0.187 0.000 1.096 345 S CA -0.614 57.493 58.200 -0.156 0.000 1.095 345 S CB 1.139 64.220 63.200 -0.198 0.000 1.007 345 S HN 0.354 nan 8.310 nan 0.000 0.474 346 L N 3.862 124.907 121.223 -0.297 0.000 2.287 346 L HA 0.475 4.817 4.340 0.004 0.000 0.287 346 L C -1.235 175.367 176.870 -0.446 0.000 1.022 346 L CA -0.772 53.883 54.840 -0.308 0.000 0.814 346 L CB 0.552 42.421 42.059 -0.317 0.000 1.217 346 L HN 0.608 nan 8.230 nan 0.000 0.420 347 Y N 3.966 124.001 120.300 -0.442 0.000 2.327 347 Y HA 0.448 5.001 4.550 0.005 0.000 0.336 347 Y C 0.160 175.761 175.900 -0.498 0.000 1.035 347 Y CA -0.323 57.486 58.100 -0.485 0.000 1.165 347 Y CB 1.042 39.261 38.460 -0.401 0.000 1.181 347 Y HN 0.376 nan 8.280 nan 0.000 0.494 348 L N 4.336 125.171 121.223 -0.647 0.000 2.325 348 L HA 0.452 4.795 4.340 0.004 0.000 0.278 348 L C 0.190 176.829 176.870 -0.385 0.000 1.023 348 L CA -1.007 53.468 54.840 -0.608 0.000 0.811 348 L CB 1.547 43.033 42.059 -0.955 0.000 1.249 348 L HN 0.629 nan 8.230 nan 0.000 0.431 349 M N 1.712 121.242 119.600 -0.116 0.000 2.260 349 M HA 0.131 4.614 4.480 0.004 0.000 0.348 349 M C 0.575 176.976 176.300 0.169 0.000 1.342 349 M CA 0.355 55.678 55.300 0.038 0.000 1.040 349 M CB 0.581 33.227 32.600 0.076 0.000 1.810 349 M HN 0.715 nan 8.290 nan 0.000 0.453 350 G N 3.262 112.208 108.800 0.244 0.000 2.543 350 G HA2 0.191 4.154 3.960 0.004 0.000 0.290 350 G HA3 0.191 4.154 3.960 0.004 0.000 0.290 350 G C -0.006 175.059 174.900 0.275 0.000 1.310 350 G CA -0.466 44.861 45.100 0.379 0.000 1.025 350 G HN 0.884 nan 8.290 nan 0.000 0.502 351 E N -1.491 118.868 120.200 0.265 0.000 2.489 351 E HA 0.131 4.484 4.350 0.004 0.000 0.193 351 E C -0.071 176.608 176.600 0.132 0.000 1.057 351 E CA 0.066 56.571 56.400 0.175 0.000 0.866 351 E CB 0.597 30.383 29.700 0.143 0.000 0.916 351 E HN 0.049 nan 8.360 nan 0.000 0.500 352 V N 0.924 120.927 119.914 0.147 0.000 2.823 352 V HA 0.127 4.249 4.120 0.004 0.000 0.312 352 V C 0.234 176.394 176.094 0.110 0.000 1.072 352 V CA -0.897 61.471 62.300 0.113 0.000 0.937 352 V CB 2.099 33.990 31.823 0.113 0.000 1.013 352 V HN -0.017 nan 8.190 nan 0.000 0.430 353 T N 3.399 118.003 114.554 0.084 0.000 2.905 353 T HA 0.063 4.416 4.350 0.004 0.000 0.299 353 T C 0.724 175.472 174.700 0.080 0.000 1.024 353 T CA 0.583 62.727 62.100 0.074 0.000 1.151 353 T CB 0.068 68.969 68.868 0.055 0.000 0.987 353 T HN 0.813 nan 8.240 nan 0.000 0.535 354 Q N 0.168 120.015 119.800 0.078 0.000 2.393 354 Q HA -0.203 4.140 4.340 0.004 0.000 0.235 354 Q C 0.125 176.186 176.000 0.101 0.000 0.823 354 Q CA 1.418 57.267 55.803 0.076 0.000 1.284 354 Q CB -1.144 27.629 28.738 0.058 0.000 1.669 354 Q HN 0.758 nan 8.270 nan 0.000 0.597 355 Q N -0.431 119.447 119.800 0.129 0.000 2.214 355 Q HA 0.704 5.046 4.340 0.004 0.000 0.251 355 Q C -0.046 176.075 176.000 0.202 0.000 0.936 355 Q CA 0.159 56.066 55.803 0.173 0.000 0.894 355 Q CB 2.002 30.859 28.738 0.198 0.000 1.252 355 Q HN 0.303 nan 8.270 nan 0.000 0.448 356 S N 0.347 116.194 115.700 0.245 0.000 2.671 356 S HA 0.813 5.286 4.470 0.004 0.000 0.277 356 S C -1.083 173.696 174.600 0.298 0.000 1.165 356 S CA -0.904 57.432 58.200 0.227 0.000 0.822 356 S CB 1.075 64.361 63.200 0.144 0.000 1.150 356 S HN 0.575 nan 8.310 nan 0.000 0.479 357 F N -1.062 118.880 119.950 -0.013 0.000 2.650 357 F HA 0.898 5.427 4.527 0.004 0.000 0.320 357 F C -0.547 175.042 175.800 -0.352 0.000 1.091 357 F CA -1.320 56.522 58.000 -0.264 0.000 0.962 357 F CB 1.448 40.021 39.000 -0.712 0.000 1.363 357 F HN 0.937 nan 8.300 nan 0.000 0.482 358 R N 2.122 122.380 120.500 -0.402 0.000 2.740 358 R HA 0.837 5.179 4.340 0.004 0.000 0.282 358 R C -1.365 174.659 176.300 -0.459 0.000 0.969 358 R CA -0.913 54.717 56.100 -0.783 0.000 0.918 358 R CB 2.390 31.870 30.300 -1.367 0.000 1.175 358 R HN 0.989 nan 8.270 nan 0.000 0.464 359 I N -0.800 119.448 120.570 -0.537 0.000 2.474 359 I HA 0.502 4.675 4.170 0.004 0.000 0.294 359 I C -1.032 174.937 176.117 -0.246 0.000 1.005 359 I CA -0.740 60.299 61.300 -0.435 0.000 1.113 359 I CB 2.501 40.001 38.000 -0.835 0.000 1.289 359 I HN 0.502 nan 8.210 nan 0.000 0.436 360 T N 6.986 121.545 114.554 0.009 0.000 2.792 360 T HA 0.574 4.927 4.350 0.004 0.000 0.280 360 T C -0.187 174.653 174.700 0.234 0.000 0.990 360 T CA -0.372 61.770 62.100 0.071 0.000 0.960 360 T CB 1.414 70.312 68.868 0.049 0.000 0.939 360 T HN 0.333 nan 8.240 nan 0.000 0.439 361 I N 4.066 124.750 120.570 0.190 0.000 2.354 361 I HA 0.407 4.580 4.170 0.004 0.000 0.292 361 I C 0.196 176.440 176.117 0.212 0.000 0.989 361 I CA -0.886 60.555 61.300 0.234 0.000 1.188 361 I CB 1.079 39.230 38.000 0.252 0.000 1.342 361 I HN 0.480 nan 8.210 nan 0.000 0.457 362 L N 7.433 128.710 121.223 0.091 0.000 2.416 362 L HA 0.376 4.718 4.340 0.004 0.000 0.262 362 L C -1.067 175.656 176.870 -0.245 0.000 1.093 362 L CA -1.513 53.320 54.840 -0.012 0.000 0.801 362 L CB 0.924 42.911 42.059 -0.120 0.000 1.191 362 L HN 0.306 nan 8.230 nan 0.000 0.459 363 P HA -0.154 nan 4.420 nan 0.000 0.220 363 P C 0.921 177.868 177.300 -0.589 0.000 1.148 363 P CA 1.099 63.623 63.100 -0.961 0.000 0.803 363 P CB 0.268 31.768 31.700 -0.335 0.000 0.782 364 Q N -0.336 119.120 119.800 -0.573 0.000 2.364 364 Q HA -0.150 4.193 4.340 0.004 0.000 0.209 364 Q C 2.310 178.133 176.000 -0.295 0.000 0.977 364 Q CA 1.438 56.846 55.803 -0.658 0.000 0.885 364 Q CB -0.534 27.689 28.738 -0.857 0.000 0.941 364 Q HN 0.456 nan 8.270 nan 0.000 0.464 365 Q N -1.400 118.260 119.800 -0.234 0.000 2.134 365 Q HA -0.066 4.277 4.340 0.004 0.000 0.195 365 Q C 1.302 177.316 176.000 0.024 0.000 0.958 365 Q CA 1.044 56.809 55.803 -0.063 0.000 0.840 365 Q CB 0.091 28.836 28.738 0.011 0.000 0.918 365 Q HN 0.671 nan 8.270 nan 0.000 0.467 366 Y N -1.011 119.312 120.300 0.038 0.000 2.511 366 Y HA 0.333 4.885 4.550 0.004 0.000 0.279 366 Y C 0.072 176.001 175.900 0.049 0.000 1.157 366 Y CA -0.189 57.923 58.100 0.020 0.000 1.300 366 Y CB -0.062 38.406 38.460 0.013 0.000 1.052 366 Y HN -0.164 nan 8.280 nan 0.000 0.529 367 L N 3.223 124.453 121.223 0.011 0.000 2.264 367 L HA 0.434 4.777 4.340 0.004 0.000 0.287 367 L C 0.071 177.102 176.870 0.268 0.000 1.039 367 L CA -0.576 54.340 54.840 0.128 0.000 0.829 367 L CB 1.089 43.054 42.059 -0.156 0.000 1.211 367 L HN 0.094 nan 8.230 nan 0.000 0.427 368 R N 5.431 126.103 120.500 0.286 0.000 2.234 368 R HA 0.365 4.707 4.340 0.004 0.000 0.324 368 R C -2.410 174.067 176.300 0.295 0.000 1.054 368 R CA -1.482 54.766 56.100 0.246 0.000 0.912 368 R CB 1.035 31.423 30.300 0.146 0.000 1.030 368 R HN 0.213 nan 8.270 nan 0.000 0.455 369 P HA 0.019 nan 4.420 nan 0.000 0.271 369 P C -0.996 176.279 177.300 -0.042 0.000 1.216 369 P CA -0.193 62.898 63.100 -0.014 0.000 0.776 369 P CB 1.050 32.750 31.700 -0.001 0.000 0.881 370 V N 3.279 123.122 119.914 -0.119 0.000 2.313 370 V HA 0.191 4.314 4.120 0.004 0.000 0.278 370 V C 0.563 176.602 176.094 -0.092 0.000 1.017 370 V CA -0.631 61.627 62.300 -0.070 0.000 0.823 370 V CB 0.717 32.512 31.823 -0.045 0.000 1.010 370 V HN 0.550 nan 8.190 nan 0.000 0.443 371 E N 4.070 124.231 120.200 -0.065 0.000 2.324 371 E HA 0.264 4.616 4.350 0.004 0.000 0.271 371 E C -0.992 175.576 176.600 -0.052 0.000 1.028 371 E CA -0.042 56.322 56.400 -0.059 0.000 0.890 371 E CB 0.693 30.367 29.700 -0.042 0.000 1.004 371 E HN 0.699 nan 8.360 nan 0.000 0.431 372 D N 3.864 124.233 120.400 -0.052 0.000 2.591 372 D HA 0.038 4.681 4.640 0.004 0.000 0.222 372 D C 0.530 176.808 176.300 -0.038 0.000 1.360 372 D CA -0.528 53.445 54.000 -0.044 0.000 0.967 372 D CB 1.538 42.311 40.800 -0.045 0.000 1.456 372 D HN 0.250 nan 8.370 nan 0.000 0.588 373 V N 3.150 123.045 119.914 -0.031 0.000 2.380 373 V HA -0.238 3.884 4.120 0.004 0.000 0.251 373 V C 2.546 178.625 176.094 -0.024 0.000 1.063 373 V CA 2.426 64.711 62.300 -0.025 0.000 1.055 373 V CB -0.765 31.046 31.823 -0.021 0.000 0.657 373 V HN 0.697 nan 8.190 nan 0.000 0.455 374 A N 0.587 123.392 122.820 -0.025 0.000 1.972 374 A HA -0.191 4.132 4.320 0.004 0.000 0.219 374 A C 2.268 179.836 177.584 -0.026 0.000 1.169 374 A CA 2.235 54.258 52.037 -0.023 0.000 0.635 374 A CB -0.686 18.300 19.000 -0.023 0.000 0.810 374 A HN 0.659 nan 8.150 nan 0.000 0.446 375 T N -2.529 112.005 114.554 -0.033 0.000 3.145 375 T HA 0.134 4.487 4.350 0.004 0.000 0.255 375 T C 1.270 175.949 174.700 -0.036 0.000 1.039 375 T CA 0.763 62.840 62.100 -0.038 0.000 0.928 375 T CB -0.310 68.527 68.868 -0.052 0.000 1.029 375 T HN 0.529 nan 8.240 nan 0.000 0.554 376 S N 1.363 117.046 115.700 -0.028 0.000 2.607 376 S HA -0.125 4.348 4.470 0.004 0.000 0.224 376 S C 1.928 176.521 174.600 -0.012 0.000 0.969 376 S CA 0.291 58.477 58.200 -0.024 0.000 0.927 376 S CB -0.519 62.668 63.200 -0.021 0.000 0.772 376 S HN 0.805 nan 8.310 nan 0.000 0.533 377 Q N 0.484 120.279 119.800 -0.009 0.000 2.364 377 Q HA 0.006 4.348 4.340 0.004 0.000 0.207 377 Q C -0.446 175.559 176.000 0.010 0.000 0.970 377 Q CA 0.988 56.791 55.803 0.001 0.000 0.888 377 Q CB -0.142 28.596 28.738 -0.000 0.000 0.951 377 Q HN 0.433 nan 8.270 nan 0.000 0.469 378 D N 0.426 120.827 120.400 0.001 0.000 2.414 378 D HA 0.327 4.970 4.640 0.004 0.000 0.241 378 D C -1.316 174.983 176.300 -0.001 0.000 1.008 378 D CA -0.637 53.373 54.000 0.016 0.000 1.001 378 D CB 1.458 42.254 40.800 -0.006 0.000 1.277 378 D HN 0.022 nan 8.370 nan 0.000 0.538 379 D N 0.311 120.732 120.400 0.035 0.000 2.233 379 D HA 0.350 4.993 4.640 0.004 0.000 0.240 379 D C -0.520 175.690 176.300 -0.150 0.000 1.074 379 D CA -0.085 53.875 54.000 -0.067 0.000 0.838 379 D CB 1.028 41.860 40.800 0.054 0.000 1.124 379 D HN 0.165 nan 8.370 nan 0.000 0.475 380 c N 2.565 120.932 118.600 -0.388 0.000 2.507 380 c HA 0.607 5.180 4.570 0.004 0.000 0.319 380 c C -0.736 173.038 174.090 -0.527 0.000 1.208 380 c CA -0.749 55.397 56.329 -0.305 0.000 1.619 380 c CB 0.126 42.536 42.510 -0.165 0.000 2.230 380 c HN 0.530 nan 8.230 nan 0.000 0.492 381 Y N 0.382 120.700 120.300 0.031 0.000 2.524 381 Y HA 0.515 5.068 4.550 0.004 0.000 0.347 381 Y C 0.175 176.151 175.900 0.127 0.000 1.005 381 Y CA -0.873 57.282 58.100 0.093 0.000 1.025 381 Y CB 1.273 39.814 38.460 0.136 0.000 1.275 381 Y HN 0.421 nan 8.280 nan 0.000 0.460 382 K N 1.712 122.282 120.400 0.284 0.000 2.138 382 K HA 0.312 4.635 4.320 0.004 0.000 0.263 382 K C -1.239 175.507 176.600 0.244 0.000 0.965 382 K CA -0.917 55.505 56.287 0.226 0.000 0.868 382 K CB 1.594 34.168 32.500 0.122 0.000 1.083 382 K HN 0.551 nan 8.250 nan 0.000 0.443 383 F N 2.070 121.944 119.950 -0.128 0.000 2.502 383 F HA 0.109 4.639 4.527 0.005 0.000 0.371 383 F C 0.472 176.253 175.800 -0.031 0.000 1.083 383 F CA -0.431 57.433 58.000 -0.226 0.000 1.174 383 F CB 0.413 38.910 39.000 -0.838 0.000 1.096 383 F HN 0.600 nan 8.300 nan 0.000 0.545 384 A N 7.883 130.563 122.820 -0.234 0.000 2.684 384 A HA 0.412 4.735 4.320 0.004 0.000 0.288 384 A C 0.048 177.452 177.584 -0.299 0.000 1.337 384 A CA -0.269 51.667 52.037 -0.169 0.000 0.946 384 A CB -0.966 18.034 19.000 -0.000 0.000 1.093 384 A HN 0.615 nan 8.150 nan 0.000 0.543 385 I N 1.264 121.407 120.570 -0.711 0.000 2.433 385 I HA 0.445 4.618 4.170 0.004 0.000 0.292 385 I C 0.000 176.008 176.117 -0.182 0.000 1.001 385 I CA -0.368 60.647 61.300 -0.475 0.000 1.119 385 I CB 2.190 39.817 38.000 -0.622 0.000 1.289 385 I HN 0.313 nan 8.210 nan 0.000 0.438 386 S N 4.322 119.986 115.700 -0.059 0.000 2.638 386 S HA 0.502 4.974 4.470 0.004 0.000 0.274 386 S C -1.004 173.280 174.600 -0.526 0.000 1.157 386 S CA -1.034 57.003 58.200 -0.271 0.000 0.826 386 S CB 1.848 64.933 63.200 -0.192 0.000 1.139 386 S HN 0.644 nan 8.310 nan 0.000 0.474 387 Q N 0.380 119.632 119.800 -0.912 0.000 2.260 387 Q HA 0.737 5.080 4.340 0.004 0.000 0.242 387 Q C -0.526 175.301 176.000 -0.288 0.000 0.932 387 Q CA -0.596 54.806 55.803 -0.668 0.000 0.891 387 Q CB 1.292 29.581 28.738 -0.749 0.000 1.222 387 Q HN 0.625 nan 8.270 nan 0.000 0.453 388 S N 0.194 115.791 115.700 -0.171 0.000 2.549 388 S HA 0.361 4.833 4.470 0.004 0.000 0.280 388 S C -0.224 174.308 174.600 -0.114 0.000 1.109 388 S CA -0.244 57.878 58.200 -0.130 0.000 0.905 388 S CB 1.708 64.836 63.200 -0.121 0.000 1.081 388 S HN 0.754 nan 8.310 nan 0.000 0.477 389 S N 1.218 116.849 115.700 -0.116 0.000 2.554 389 S HA 0.137 4.610 4.470 0.004 0.000 0.226 389 S C 0.774 175.250 174.600 -0.206 0.000 0.980 389 S CA 0.412 58.536 58.200 -0.126 0.000 0.939 389 S CB -0.206 62.953 63.200 -0.068 0.000 0.832 389 S HN 0.888 nan 8.310 nan 0.000 0.486 390 T N -1.953 112.474 114.554 -0.211 0.000 3.252 390 T HA 0.625 4.978 4.350 0.004 0.000 0.286 390 T C 0.849 175.379 174.700 -0.283 0.000 1.013 390 T CA 0.042 62.000 62.100 -0.236 0.000 0.914 390 T CB 0.061 68.830 68.868 -0.165 0.000 1.131 390 T HN 1.227 nan 8.240 nan 0.000 0.529 391 G N 1.102 109.715 108.800 -0.311 0.000 2.631 391 G HA2 -0.024 3.938 3.960 0.004 0.000 0.504 391 G HA3 -0.024 3.938 3.960 0.004 0.000 0.504 391 G C -0.473 174.332 174.900 -0.159 0.000 1.306 391 G CA -0.667 44.278 45.100 -0.259 0.000 0.897 391 G HN 0.463 nan 8.290 nan 0.000 0.520 392 T N 0.105 114.598 114.554 -0.101 0.000 2.901 392 T HA 0.482 4.835 4.350 0.004 0.000 0.301 392 T C 0.382 175.033 174.700 -0.082 0.000 1.012 392 T CA 0.212 62.277 62.100 -0.058 0.000 1.135 392 T CB 1.276 70.135 68.868 -0.014 0.000 0.936 392 T HN 1.156 nan 8.240 nan 0.000 0.539 393 V N 5.066 124.943 119.914 -0.062 0.000 2.376 393 V HA 0.318 4.440 4.120 0.004 0.000 0.287 393 V C -0.010 176.079 176.094 -0.008 0.000 1.015 393 V CA -0.716 61.555 62.300 -0.049 0.000 0.834 393 V CB 1.361 33.150 31.823 -0.057 0.000 1.001 393 V HN 0.898 nan 8.190 nan 0.000 0.428 394 M N 4.614 124.227 119.600 0.021 0.000 2.497 394 M HA 0.388 4.871 4.480 0.004 0.000 0.336 394 M C 0.971 177.322 176.300 0.084 0.000 1.378 394 M CA 0.160 55.490 55.300 0.051 0.000 1.375 394 M CB 0.506 33.145 32.600 0.065 0.000 1.337 394 M HN 0.796 nan 8.290 nan 0.000 0.461 395 G N 0.974 109.817 108.800 0.070 0.000 2.510 395 G HA2 0.494 4.457 3.960 0.004 0.000 0.280 395 G HA3 0.494 4.457 3.960 0.004 0.000 0.280 395 G C 0.865 175.831 174.900 0.109 0.000 1.386 395 G CA -0.050 45.099 45.100 0.082 0.000 1.047 395 G HN 0.708 nan 8.290 nan 0.000 0.527 396 A N -1.104 121.785 122.820 0.115 0.000 1.940 396 A HA -0.038 4.285 4.320 0.004 0.000 0.219 396 A C 2.547 180.218 177.584 0.145 0.000 1.176 396 A CA 2.849 54.969 52.037 0.138 0.000 0.631 396 A CB -0.924 18.207 19.000 0.218 0.000 0.814 396 A HN 1.330 nan 8.150 nan 0.000 0.446 397 V N -2.513 117.481 119.914 0.132 0.000 2.759 397 V HA -0.133 3.989 4.120 0.004 0.000 0.256 397 V C 1.974 178.158 176.094 0.151 0.000 1.080 397 V CA 1.505 63.882 62.300 0.128 0.000 1.101 397 V CB -0.796 31.093 31.823 0.110 0.000 0.698 397 V HN 0.389 nan 8.190 nan 0.000 0.477 398 I N -0.061 120.610 120.570 0.169 0.000 2.400 398 I HA 0.001 4.174 4.170 0.004 0.000 0.248 398 I C 2.590 178.928 176.117 0.369 0.000 1.109 398 I CA 1.609 63.050 61.300 0.235 0.000 1.425 398 I CB -0.909 37.184 38.000 0.154 0.000 1.094 398 I HN 0.317 nan 8.210 nan 0.000 0.425 399 M N 0.137 119.905 119.600 0.280 0.000 2.229 399 M HA -0.106 4.377 4.480 0.004 0.000 0.264 399 M C 0.524 176.964 176.300 0.233 0.000 1.063 399 M CA 0.826 56.305 55.300 0.298 0.000 1.114 399 M CB -0.385 32.307 32.600 0.154 0.000 1.387 399 M HN 0.109 nan 8.290 nan 0.000 0.420 400 E N 0.453 120.729 120.200 0.126 0.000 2.452 400 E HA 0.105 4.457 4.350 0.004 0.000 0.261 400 E C 0.991 177.538 176.600 -0.088 0.000 0.987 400 E CA 0.534 56.952 56.400 0.029 0.000 0.926 400 E CB 0.222 29.954 29.700 0.054 0.000 0.934 400 E HN 0.500 nan 8.360 nan 0.000 0.452 401 G N 2.713 111.440 108.800 -0.121 0.000 2.184 401 G HA2 -0.304 3.659 3.960 0.004 0.000 0.264 401 G HA3 -0.304 3.659 3.960 0.004 0.000 0.264 401 G C -0.176 174.430 174.900 -0.491 0.000 0.975 401 G CA 0.050 44.988 45.100 -0.270 0.000 0.642 401 G HN 0.427 nan 8.290 nan 0.000 0.536 402 F N -1.243 118.782 119.950 0.125 0.000 2.561 402 F HA 0.652 5.182 4.527 0.004 0.000 0.321 402 F C 0.043 175.919 175.800 0.128 0.000 1.065 402 F CA -1.642 56.446 58.000 0.145 0.000 0.934 402 F CB 1.347 40.473 39.000 0.209 0.000 1.215 402 F HN 0.005 nan 8.300 nan 0.000 0.471 403 Y N 2.539 122.924 120.300 0.141 0.000 2.367 403 Y HA 0.610 5.162 4.550 0.004 0.000 0.342 403 Y C -0.961 174.819 175.900 -0.200 0.000 0.979 403 Y CA -1.240 56.842 58.100 -0.030 0.000 1.161 403 Y CB 0.784 39.214 38.460 -0.050 0.000 1.155 403 Y HN 0.289 nan 8.280 nan 0.000 0.503 404 V N 7.432 127.006 119.914 -0.566 0.000 2.378 404 V HA 0.364 4.486 4.120 0.004 0.000 0.288 404 V C -0.698 174.828 176.094 -0.947 0.000 1.016 404 V CA -1.016 60.774 62.300 -0.850 0.000 0.840 404 V CB 1.339 32.724 31.823 -0.730 0.000 0.994 404 V HN 0.535 nan 8.190 nan 0.000 0.431 405 V N 5.575 124.875 119.914 -1.025 0.000 2.350 405 V HA 0.418 4.540 4.120 0.004 0.000 0.276 405 V C -0.401 175.196 176.094 -0.830 0.000 1.028 405 V CA -0.295 61.537 62.300 -0.780 0.000 0.860 405 V CB 1.060 32.551 31.823 -0.554 0.000 0.990 405 V HN 0.714 nan 8.190 nan 0.000 0.453 406 F N 2.983 122.430 119.950 -0.839 0.000 2.451 406 F HA 0.281 4.811 4.527 0.005 0.000 0.356 406 F C 0.788 176.234 175.800 -0.589 0.000 1.178 406 F CA -0.405 57.030 58.000 -0.942 0.000 1.210 406 F CB 0.464 38.352 39.000 -1.854 0.000 1.504 406 F HN 0.434 nan 8.300 nan 0.000 0.598 407 D N 2.957 123.241 120.400 -0.192 0.000 2.563 407 D HA 0.122 4.764 4.640 0.004 0.000 0.222 407 D C 1.405 177.737 176.300 0.054 0.000 1.145 407 D CA 0.022 53.990 54.000 -0.054 0.000 1.001 407 D CB 0.235 41.014 40.800 -0.035 0.000 1.049 407 D HN 0.420 nan 8.370 nan 0.000 0.515 408 R N 1.445 122.019 120.500 0.122 0.000 2.096 408 R HA -0.105 4.238 4.340 0.004 0.000 0.235 408 R C 2.125 178.549 176.300 0.208 0.000 1.127 408 R CA 1.432 57.697 56.100 0.274 0.000 0.968 408 R CB -0.066 30.452 30.300 0.363 0.000 0.861 408 R HN 0.358 nan 8.270 nan 0.000 0.440 409 A N 1.179 124.090 122.820 0.151 0.000 1.940 409 A HA -0.167 4.155 4.320 0.004 0.000 0.219 409 A C 1.731 179.351 177.584 0.060 0.000 1.176 409 A CA 1.380 53.480 52.037 0.105 0.000 0.631 409 A CB -0.210 18.840 19.000 0.084 0.000 0.814 409 A HN 0.237 nan 8.150 nan 0.000 0.446 410 R N -1.379 119.138 120.500 0.029 0.000 2.546 410 R HA 0.201 4.544 4.340 0.004 0.000 0.320 410 R C -0.483 175.825 176.300 0.014 0.000 1.021 410 R CA -0.117 55.976 56.100 -0.013 0.000 1.088 410 R CB 0.190 30.431 30.300 -0.097 0.000 1.278 410 R HN 0.402 nan 8.270 nan 0.000 0.557 411 K N 1.770 122.216 120.400 0.076 0.000 3.278 411 K HA -0.240 4.082 4.320 0.004 0.000 0.270 411 K C -0.649 176.019 176.600 0.114 0.000 0.955 411 K CA 1.011 57.367 56.287 0.114 0.000 0.723 411 K CB -1.116 31.429 32.500 0.076 0.000 1.382 411 K HN 0.481 nan 8.250 nan 0.000 0.461 412 R N -0.814 119.749 120.500 0.105 0.000 2.710 412 R HA 0.674 5.016 4.340 0.004 0.000 0.270 412 R C -1.003 175.356 176.300 0.099 0.000 1.021 412 R CA -1.138 55.035 56.100 0.123 0.000 0.889 412 R CB 1.341 31.681 30.300 0.068 0.000 1.243 412 R HN 0.052 nan 8.270 nan 0.000 0.464 413 I N 1.082 121.714 120.570 0.104 0.000 2.436 413 I HA 0.434 4.607 4.170 0.004 0.000 0.289 413 I C 0.009 176.039 176.117 -0.145 0.000 1.010 413 I CA -0.947 60.240 61.300 -0.188 0.000 1.098 413 I CB 2.293 40.099 38.000 -0.323 0.000 1.266 413 I HN 0.876 nan 8.210 nan 0.000 0.434 414 G N 5.470 113.972 108.800 -0.496 0.000 2.356 414 G HA2 0.686 4.649 3.960 0.004 0.000 0.322 414 G HA3 0.686 4.649 3.960 0.004 0.000 0.322 414 G C -1.259 173.125 174.900 -0.860 0.000 1.125 414 G CA -0.210 44.361 45.100 -0.882 0.000 0.885 414 G HN 0.328 nan 8.290 nan 0.000 0.467 415 F N 0.808 120.451 119.950 -0.511 0.000 2.520 415 F HA 0.731 5.262 4.527 0.005 0.000 0.322 415 F C 0.473 176.121 175.800 -0.254 0.000 1.103 415 F CA -0.479 57.329 58.000 -0.320 0.000 0.926 415 F CB 2.674 41.557 39.000 -0.196 0.000 1.154 415 F HN 0.699 nan 8.300 nan 0.000 0.453 416 A N 1.618 124.470 122.820 0.053 0.000 2.556 416 A HA 0.749 5.072 4.320 0.004 0.000 0.294 416 A C -1.410 176.390 177.584 0.360 0.000 1.091 416 A CA -0.836 51.277 52.037 0.127 0.000 0.704 416 A CB 1.131 20.037 19.000 -0.157 0.000 1.300 416 A HN 0.443 nan 8.150 nan 0.000 0.406 417 V N 1.706 121.824 119.914 0.341 0.000 2.540 417 V HA 0.260 4.382 4.120 0.004 0.000 0.297 417 V C 1.163 177.353 176.094 0.161 0.000 1.024 417 V CA 0.490 62.953 62.300 0.272 0.000 1.105 417 V CB 1.089 33.007 31.823 0.158 0.000 0.938 417 V HN 0.927 nan 8.190 nan 0.000 0.482 418 S N 4.099 119.857 115.700 0.095 0.000 2.601 418 S HA 0.442 4.915 4.470 0.004 0.000 0.271 418 S C 1.407 175.974 174.600 -0.056 0.000 1.305 418 S CA -0.098 58.140 58.200 0.063 0.000 1.022 418 S CB 1.443 64.682 63.200 0.066 0.000 0.940 418 S HN 0.988 nan 8.310 nan 0.000 0.525 419 A N 2.296 125.075 122.820 -0.069 0.000 2.084 419 A HA -0.111 4.212 4.320 0.004 0.000 0.221 419 A C 1.797 179.402 177.584 0.035 0.000 1.161 419 A CA 1.646 53.631 52.037 -0.087 0.000 0.653 419 A CB -1.322 17.627 19.000 -0.086 0.000 0.802 419 A HN 1.260 nan 8.150 nan 0.000 0.457 420 c N -0.076 118.568 118.600 0.074 0.000 2.336 420 c HA 0.489 5.062 4.570 0.004 0.000 0.332 420 c C 0.719 174.905 174.090 0.161 0.000 1.375 420 c CA -0.861 55.541 56.329 0.122 0.000 1.785 420 c CB -2.327 40.216 42.510 0.055 0.000 2.407 420 c HN 0.626 nan 8.230 nan 0.000 0.562 421 H N 0.553 119.611 119.070 -0.019 0.000 2.913 421 H HA 0.410 4.969 4.556 0.004 0.000 0.365 421 H C -0.053 175.274 175.328 -0.001 0.000 1.155 421 H CA 0.325 56.341 56.048 -0.054 0.000 1.417 421 H CB 0.063 29.803 29.762 -0.036 0.000 1.386 421 H HN 0.413 nan 8.280 nan 0.000 0.614 422 V N 1.452 121.280 119.914 -0.143 0.000 2.644 422 V HA 0.484 4.607 4.120 0.004 0.000 0.295 422 V C 0.204 176.159 176.094 -0.232 0.000 1.053 422 V CA -0.630 61.501 62.300 -0.282 0.000 0.987 422 V CB 0.978 32.626 31.823 -0.292 0.000 1.006 422 V HN 1.284 nan 8.190 nan 0.000 0.472 423 H N 1.284 120.121 119.070 -0.388 0.000 3.005 423 H HA 0.564 5.123 4.556 0.004 0.000 0.311 423 H C -1.648 173.512 175.328 -0.279 0.000 1.366 423 H CA -0.523 55.341 56.048 -0.306 0.000 1.210 423 H CB 1.733 31.291 29.762 -0.339 0.000 1.894 423 H HN 0.745 nan 8.280 nan 0.000 0.520 424 D N -0.208 120.096 120.400 -0.160 0.000 2.726 424 D HA 0.087 4.729 4.640 0.004 0.000 0.241 424 D C 1.172 177.442 176.300 -0.050 0.000 1.150 424 D CA -0.434 53.474 54.000 -0.154 0.000 1.089 424 D CB 0.464 41.198 40.800 -0.109 0.000 1.260 424 D HN 0.581 nan 8.370 nan 0.000 0.637 425 E N -0.469 119.630 120.200 -0.169 0.000 2.481 425 E HA -0.012 4.341 4.350 0.004 0.000 0.195 425 E C 0.811 177.140 176.600 -0.452 0.000 1.047 425 E CA 0.556 56.754 56.400 -0.337 0.000 0.867 425 E CB -0.344 29.062 29.700 -0.491 0.000 0.858 425 E HN 0.503 nan 8.360 nan 0.000 0.513 426 F N 0.746 120.708 119.950 0.021 0.000 2.553 426 F HA 0.352 4.881 4.527 0.004 0.000 0.282 426 F C 1.299 177.116 175.800 0.027 0.000 1.089 426 F CA -0.160 57.855 58.000 0.026 0.000 1.411 426 F CB 0.567 39.586 39.000 0.031 0.000 1.125 426 F HN -0.228 nan 8.300 nan 0.000 0.610 427 R N -0.640 119.975 120.500 0.191 0.000 2.771 427 R HA 0.628 4.971 4.340 0.004 0.000 0.274 427 R C -1.254 175.095 176.300 0.082 0.000 0.987 427 R CA -0.634 55.542 56.100 0.126 0.000 0.908 427 R CB 2.227 32.599 30.300 0.120 0.000 1.213 427 R HN -0.197 nan 8.270 nan 0.000 0.468 428 T N 0.618 115.219 114.554 0.078 0.000 2.912 428 T HA 0.476 4.829 4.350 0.004 0.000 0.299 428 T C -0.449 174.302 174.700 0.085 0.000 1.052 428 T CA -0.723 61.424 62.100 0.079 0.000 0.996 428 T CB 1.922 70.841 68.868 0.085 0.000 1.070 428 T HN 0.712 nan 8.240 nan 0.000 0.465 429 A N 1.899 124.758 122.820 0.065 0.000 2.507 429 A HA 0.688 5.011 4.320 0.004 0.000 0.235 429 A C 0.386 178.081 177.584 0.186 0.000 1.070 429 A CA -0.099 51.997 52.037 0.098 0.000 0.768 429 A CB -0.200 18.758 19.000 -0.071 0.000 1.011 429 A HN 1.262 nan 8.150 nan 0.000 0.502 430 A N 0.794 123.782 122.820 0.280 0.000 2.572 430 A HA 0.665 4.988 4.320 0.004 0.000 0.295 430 A C -1.157 176.592 177.584 0.276 0.000 1.072 430 A CA -0.438 51.746 52.037 0.245 0.000 0.691 430 A CB 1.570 20.650 19.000 0.135 0.000 1.291 430 A HN 1.382 nan 8.150 nan 0.000 0.404 431 V N 2.080 122.120 119.914 0.210 0.000 2.443 431 V HA 0.574 4.697 4.120 0.004 0.000 0.293 431 V C -0.667 175.431 176.094 0.007 0.000 1.021 431 V CA -0.356 62.000 62.300 0.094 0.000 0.848 431 V CB 1.055 32.984 31.823 0.177 0.000 0.998 431 V HN 0.999 nan 8.190 nan 0.000 0.424 432 E N 3.249 123.346 120.200 -0.171 0.000 2.390 432 E HA 0.900 5.253 4.350 0.004 0.000 0.277 432 E C -0.243 176.048 176.600 -0.516 0.000 0.939 432 E CA -0.995 55.265 56.400 -0.234 0.000 0.769 432 E CB 3.079 32.772 29.700 -0.012 0.000 1.251 432 E HN 0.791 nan 8.360 nan 0.000 0.450 433 G N 0.971 109.341 108.800 -0.716 0.000 2.428 433 G HA2 0.498 4.461 3.960 0.004 0.000 0.304 433 G HA3 0.498 4.461 3.960 0.004 0.000 0.304 433 G C -2.996 171.655 174.900 -0.416 0.000 1.303 433 G CA -0.794 43.754 45.100 -0.920 0.000 0.825 433 G HN 0.469 nan 8.290 nan 0.000 0.484 434 P HA 0.738 nan 4.420 nan 0.000 0.285 434 P C -1.544 175.478 177.300 -0.463 0.000 1.269 434 P CA -0.475 62.482 63.100 -0.238 0.000 0.844 434 P CB 1.457 33.245 31.700 0.146 0.000 1.094 435 F N -0.194 119.776 119.950 0.033 0.000 2.546 435 F HA 0.451 4.981 4.527 0.004 0.000 0.320 435 F C 0.440 176.278 175.800 0.063 0.000 1.076 435 F CA -0.791 57.247 58.000 0.064 0.000 0.928 435 F CB 2.143 41.219 39.000 0.127 0.000 1.189 435 F HN 0.119 nan 8.300 nan 0.000 0.465 436 V N -0.949 119.097 119.914 0.219 0.000 2.769 436 V HA 0.835 4.958 4.120 0.004 0.000 0.312 436 V C -0.599 175.554 176.094 0.098 0.000 1.061 436 V CA -0.429 61.951 62.300 0.134 0.000 0.931 436 V CB 1.521 33.399 31.823 0.091 0.000 1.010 436 V HN 0.743 nan 8.190 nan 0.000 0.433 437 T N 3.050 117.643 114.554 0.065 0.000 2.856 437 T HA 0.688 5.041 4.350 0.004 0.000 0.283 437 T C 1.096 175.812 174.700 0.027 0.000 1.008 437 T CA 0.252 62.370 62.100 0.029 0.000 0.997 437 T CB 1.598 70.471 68.868 0.009 0.000 0.992 437 T HN 1.240 nan 8.240 nan 0.000 0.454 438 L N 0.841 122.073 121.223 0.015 0.000 2.095 438 L HA 0.251 4.594 4.340 0.004 0.000 0.204 438 L C 1.222 178.098 176.870 0.009 0.000 1.080 438 L CA 1.173 56.022 54.840 0.014 0.000 0.759 438 L CB -0.920 41.144 42.059 0.009 0.000 0.914 438 L HN 0.777 nan 8.230 nan 0.000 0.439 439 D N -0.184 120.218 120.400 0.003 0.000 2.434 439 D HA 0.134 4.776 4.640 0.004 0.000 0.252 439 D C 0.792 177.096 176.300 0.006 0.000 1.185 439 D CA 0.122 54.121 54.000 -0.000 0.000 0.886 439 D CB 0.947 41.742 40.800 -0.008 0.000 1.148 439 D HN 0.514 nan 8.370 nan 0.000 0.483 440 M N 2.199 121.803 119.600 0.007 0.000 2.530 440 M HA 0.052 4.535 4.480 0.004 0.000 0.231 440 M C 0.747 177.053 176.300 0.010 0.000 1.180 440 M CA -0.118 55.189 55.300 0.012 0.000 0.985 440 M CB 0.095 32.702 32.600 0.011 0.000 1.623 440 M HN 0.374 nan 8.290 nan 0.000 0.475 441 E N 2.232 122.435 120.200 0.005 0.000 2.414 441 E HA -0.059 4.293 4.350 0.004 0.000 0.263 441 E C -0.615 175.993 176.600 0.014 0.000 1.000 441 E CA -0.086 56.316 56.400 0.002 0.000 0.914 441 E CB 0.677 30.374 29.700 -0.006 0.000 0.948 441 E HN 0.097 nan 8.360 nan 0.000 0.444 442 D N 3.067 123.475 120.400 0.014 0.000 2.348 442 D HA 0.013 4.656 4.640 0.004 0.000 0.253 442 D C -0.112 176.208 176.300 0.035 0.000 1.161 442 D CA -0.360 53.656 54.000 0.027 0.000 0.876 442 D CB 0.700 41.512 40.800 0.021 0.000 1.160 442 D HN 0.352 nan 8.370 nan 0.000 0.459 443 c N 3.495 122.128 118.600 0.056 0.000 2.618 443 c HA 0.367 4.940 4.570 0.004 0.000 0.264 443 c C 1.397 175.553 174.090 0.110 0.000 1.334 443 c CA -0.049 56.325 56.329 0.075 0.000 1.731 443 c CB -0.986 41.577 42.510 0.089 0.000 1.852 443 c HN 0.716 nan 8.230 nan 0.000 0.566 444 G N -1.112 107.750 108.800 0.105 0.000 2.398 444 G HA2 0.213 4.175 3.960 0.004 0.000 0.246 444 G HA3 0.213 4.175 3.960 0.004 0.000 0.246 444 G C 0.138 175.132 174.900 0.157 0.000 1.289 444 G CA 0.024 45.208 45.100 0.140 0.000 0.869 444 G HN 0.444 nan 8.290 nan 0.000 0.543 445 Y N 2.691 123.046 120.300 0.092 0.000 2.231 445 Y HA 0.002 4.555 4.550 0.004 0.000 0.294 445 Y C 1.372 177.322 175.900 0.083 0.000 1.120 445 Y CA 1.466 59.625 58.100 0.099 0.000 1.141 445 Y CB 0.319 38.877 38.460 0.164 0.000 1.022 445 Y HN 0.750 nan 8.280 nan 0.000 0.523 446 N N -1.522 117.285 118.700 0.178 0.000 5.018 446 N HA -0.122 4.621 4.740 0.004 0.000 0.329 446 N C -0.725 174.871 175.510 0.144 0.000 0.925 446 N CA 1.245 54.339 53.050 0.073 0.000 1.126 446 N CB -1.460 36.994 38.487 -0.055 0.000 1.236 446 N HN 0.564 nan 8.380 nan 0.000 0.375 447 I N 0.000 120.611 120.570 0.068 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