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 2wez_1_A DATA FIRST_RESID 62 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PQVTVRANIA DATA SEQUENCE AITESDKFFI QGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcXXXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.658 176.600 0.097 0.000 1.382 62 E CA 0.000 56.447 56.400 0.079 0.000 0.976 62 E CB 0.000 29.753 29.700 0.088 0.000 0.812 63 M N 1.284 120.934 119.600 0.083 0.000 2.465 63 M HA 0.215 4.697 4.480 0.003 0.000 0.249 63 M C 0.411 176.745 176.300 0.057 0.000 1.130 63 M CA 0.091 55.444 55.300 0.088 0.000 1.067 63 M CB 1.082 33.741 32.600 0.098 0.000 1.394 63 M HN -0.090 nan 8.290 nan 0.000 0.483 64 V N 2.791 122.729 119.914 0.040 0.000 2.673 64 V HA -0.089 4.033 4.120 0.003 0.000 0.303 64 V C 0.387 176.474 176.094 -0.011 0.000 1.046 64 V CA 0.605 62.915 62.300 0.018 0.000 1.126 64 V CB 0.202 32.030 31.823 0.008 0.000 0.934 64 V HN 0.534 nan 8.190 nan 0.000 0.487 65 D N 2.896 123.287 120.400 -0.015 0.000 2.907 65 D HA -0.163 4.478 4.640 0.003 0.000 0.226 65 D C 0.871 177.126 176.300 -0.076 0.000 1.141 65 D CA 1.171 55.147 54.000 -0.040 0.000 0.779 65 D CB -0.877 39.894 40.800 -0.048 0.000 1.095 65 D HN 0.945 nan 8.370 nan 0.000 0.430 66 N N 0.135 118.803 118.700 -0.053 0.000 2.322 66 N HA 0.001 4.743 4.740 0.003 0.000 0.194 66 N C 0.440 175.923 175.510 -0.045 0.000 1.126 66 N CA 0.132 53.140 53.050 -0.070 0.000 0.845 66 N CB 0.178 38.675 38.487 0.017 0.000 0.976 66 N HN 0.337 nan 8.380 nan 0.000 0.475 67 L N 0.330 121.523 121.223 -0.050 0.000 2.331 67 L HA 0.565 4.907 4.340 0.003 0.000 0.275 67 L C 0.311 177.095 176.870 -0.144 0.000 1.022 67 L CA -0.862 53.934 54.840 -0.073 0.000 0.812 67 L CB 1.522 43.581 42.059 -0.000 0.000 1.257 67 L HN -0.057 nan 8.230 nan 0.000 0.435 68 R N 0.955 121.210 120.500 -0.407 0.000 2.905 68 R HA 0.889 5.231 4.340 0.003 0.000 0.260 68 R C -0.542 175.297 176.300 -0.768 0.000 1.086 68 R CA -0.870 54.919 56.100 -0.517 0.000 0.978 68 R CB 2.134 32.115 30.300 -0.531 0.000 1.215 68 R HN 0.833 nan 8.270 nan 0.000 0.480 69 G N 0.315 108.839 108.800 -0.459 0.000 2.322 69 G HA2 0.286 4.248 3.960 0.003 0.000 0.295 69 G HA3 0.286 4.248 3.960 0.003 0.000 0.295 69 G C -1.770 173.046 174.900 -0.140 0.000 1.369 69 G CA -0.724 44.201 45.100 -0.292 0.000 0.821 69 G HN 0.173 nan 8.290 nan 0.000 0.536 70 K N 0.491 120.847 120.400 -0.073 0.000 2.270 70 K HA 0.620 4.942 4.320 0.003 0.000 0.255 70 K C 0.119 176.647 176.600 -0.120 0.000 0.936 70 K CA -0.697 55.550 56.287 -0.066 0.000 0.809 70 K CB 1.966 34.461 32.500 -0.008 0.000 1.131 70 K HN 0.593 nan 8.250 nan 0.000 0.427 71 S N 0.581 116.223 115.700 -0.097 0.000 2.563 71 S HA 0.170 4.641 4.470 0.003 0.000 0.294 71 S C 1.244 175.822 174.600 -0.037 0.000 1.279 71 S CA 1.603 59.760 58.200 -0.072 0.000 1.069 71 S CB -0.440 62.747 63.200 -0.021 0.000 0.828 71 S HN 0.870 nan 8.310 nan 0.000 0.497 72 G N 3.924 112.712 108.800 -0.020 0.000 2.179 72 G HA2 -0.240 3.721 3.960 0.003 0.000 0.260 72 G HA3 -0.240 3.721 3.960 0.003 0.000 0.260 72 G C 0.342 175.256 174.900 0.023 0.000 0.977 72 G CA 0.657 45.765 45.100 0.013 0.000 0.641 72 G HN 0.752 nan 8.290 nan 0.000 0.533 73 Q N -0.359 119.450 119.800 0.015 0.000 2.112 73 Q HA 0.479 4.820 4.340 0.003 0.000 0.222 73 Q C 0.927 177.031 176.000 0.173 0.000 0.798 73 Q CA 0.171 56.042 55.803 0.114 0.000 1.060 73 Q CB 1.582 30.390 28.738 0.116 0.000 1.184 73 Q HN 1.698 nan 8.270 nan 0.000 0.475 74 G N 0.813 109.615 108.800 0.004 0.000 2.699 74 G HA2 -0.241 3.721 3.960 0.003 0.000 0.686 74 G HA3 -0.241 3.721 3.960 0.003 0.000 0.686 74 G C -1.332 173.482 174.900 -0.143 0.000 1.301 74 G CA -0.950 44.130 45.100 -0.033 0.000 0.816 74 G HN 0.142 nan 8.290 nan 0.000 0.595 75 Y N -0.037 120.226 120.300 -0.061 0.000 2.377 75 Y HA 0.700 5.251 4.550 0.002 0.000 0.339 75 Y C 0.578 176.430 175.900 -0.080 0.000 1.011 75 Y CA -0.401 57.642 58.100 -0.096 0.000 1.093 75 Y CB 1.962 40.361 38.460 -0.103 0.000 1.201 75 Y HN 0.834 nan 8.280 nan 0.000 0.455 76 Y N 0.030 120.372 120.300 0.071 0.000 2.545 76 Y HA 0.828 5.379 4.550 0.002 0.000 0.348 76 Y C -1.638 174.287 175.900 0.041 0.000 1.002 76 Y CA -1.745 56.363 58.100 0.013 0.000 1.039 76 Y CB 0.950 39.443 38.460 0.055 0.000 1.271 76 Y HN 0.445 nan 8.280 nan 0.000 0.467 77 V N 1.952 121.994 119.914 0.214 0.000 2.715 77 V HA 0.402 4.524 4.120 0.003 0.000 0.310 77 V C -0.634 175.577 176.094 0.196 0.000 1.054 77 V CA -0.859 61.527 62.300 0.143 0.000 0.928 77 V CB 1.770 33.613 31.823 0.035 0.000 1.007 77 V HN 0.988 nan 8.190 nan 0.000 0.437 78 E N 5.103 125.421 120.200 0.196 0.000 2.338 78 E HA 0.445 4.796 4.350 0.003 0.000 0.272 78 E C -0.812 175.839 176.600 0.085 0.000 1.029 78 E CA -0.173 56.328 56.400 0.168 0.000 0.872 78 E CB 0.818 30.645 29.700 0.211 0.000 1.015 78 E HN 0.669 nan 8.360 nan 0.000 0.417 79 M N 1.978 121.609 119.600 0.052 0.000 2.631 79 M HA 0.326 4.807 4.480 0.003 0.000 0.288 79 M C -0.571 175.743 176.300 0.022 0.000 1.260 79 M CA -0.946 54.359 55.300 0.009 0.000 0.842 79 M CB 2.455 35.033 32.600 -0.037 0.000 1.743 79 M HN 0.551 nan 8.290 nan 0.000 0.461 80 T N -0.782 113.782 114.554 0.017 0.000 2.887 80 T HA 0.849 5.200 4.350 0.003 0.000 0.288 80 T C -0.905 173.812 174.700 0.028 0.000 1.021 80 T CA -0.734 61.378 62.100 0.021 0.000 1.000 80 T CB 1.645 70.524 68.868 0.019 0.000 1.034 80 T HN 0.434 nan 8.240 nan 0.000 0.467 81 V N 1.415 121.332 119.914 0.005 0.000 2.789 81 V HA 0.881 5.002 4.120 0.003 0.000 0.311 81 V C 0.780 176.904 176.094 0.051 0.000 1.073 81 V CA 0.275 62.559 62.300 -0.027 0.000 0.921 81 V CB 0.975 32.626 31.823 -0.288 0.000 1.009 81 V HN 1.685 nan 8.190 nan 0.000 0.426 82 G N 2.964 111.829 108.800 0.109 0.000 2.756 82 G HA2 0.080 4.041 3.960 0.003 0.000 0.678 82 G HA3 0.080 4.041 3.960 0.003 0.000 0.678 82 G C -0.434 174.537 174.900 0.117 0.000 1.349 82 G CA -0.064 45.144 45.100 0.179 0.000 0.847 82 G HN 1.270 nan 8.290 nan 0.000 0.548 83 S N 1.507 117.274 115.700 0.112 0.000 2.707 83 S HA 0.769 5.241 4.470 0.003 0.000 0.303 83 S C -2.204 172.433 174.600 0.062 0.000 1.132 83 S CA -0.554 57.690 58.200 0.074 0.000 1.046 83 S CB 1.869 65.109 63.200 0.066 0.000 1.004 83 S HN 0.731 nan 8.310 nan 0.000 0.483 84 P HA 0.309 nan 4.420 nan 0.000 0.272 84 P C -2.904 174.423 177.300 0.045 0.000 1.230 84 P CA -1.585 61.537 63.100 0.036 0.000 0.788 84 P CB -0.708 31.005 31.700 0.022 0.000 0.949 85 P HA 0.148 nan 4.420 nan 0.000 0.267 85 P C -0.564 176.756 177.300 0.034 0.000 1.205 85 P CA 0.467 63.590 63.100 0.039 0.000 0.765 85 P CB 0.223 31.938 31.700 0.025 0.000 0.828 86 Q N 1.416 121.244 119.800 0.046 0.000 2.325 86 Q HA 0.323 4.665 4.340 0.003 0.000 0.262 86 Q C -0.320 175.694 176.000 0.023 0.000 0.968 86 Q CA -0.459 55.366 55.803 0.037 0.000 0.877 86 Q CB 1.090 29.874 28.738 0.076 0.000 1.253 86 Q HN 0.343 nan 8.270 nan 0.000 0.448 87 T N 3.807 118.369 114.554 0.015 0.000 2.832 87 T HA 0.471 4.823 4.350 0.003 0.000 0.296 87 T C -0.227 174.485 174.700 0.019 0.000 0.968 87 T CA -0.104 62.008 62.100 0.020 0.000 1.107 87 T CB 0.250 69.132 68.868 0.023 0.000 0.916 87 T HN 0.328 nan 8.240 nan 0.000 0.517 88 L N 3.218 124.458 121.223 0.028 0.000 2.424 88 L HA 0.504 4.846 4.340 0.003 0.000 0.258 88 L C -0.401 176.499 176.870 0.049 0.000 0.995 88 L CA -1.272 53.586 54.840 0.029 0.000 0.821 88 L CB 2.137 44.211 42.059 0.024 0.000 1.383 88 L HN 0.426 nan 8.230 nan 0.000 0.410 89 N N 2.561 121.277 118.700 0.026 0.000 2.426 89 N HA 0.515 5.256 4.740 0.003 0.000 0.275 89 N C -1.053 174.507 175.510 0.083 0.000 1.019 89 N CA -0.319 52.747 53.050 0.028 0.000 0.941 89 N CB 1.798 40.134 38.487 -0.252 0.000 1.123 89 N HN 0.301 nan 8.380 nan 0.000 0.486 90 I N 2.619 123.270 120.570 0.134 0.000 2.418 90 I HA 0.273 4.444 4.170 0.003 0.000 0.287 90 I C 0.231 176.363 176.117 0.025 0.000 1.008 90 I CA -0.747 60.610 61.300 0.095 0.000 1.104 90 I CB 1.575 39.618 38.000 0.073 0.000 1.264 90 I HN 0.315 nan 8.210 nan 0.000 0.438 91 L N 7.763 128.882 121.223 -0.173 0.000 2.455 91 L HA 0.245 4.587 4.340 0.003 0.000 0.272 91 L C 0.078 176.817 176.870 -0.218 0.000 1.174 91 L CA -0.339 54.290 54.840 -0.353 0.000 0.869 91 L CB 0.905 42.374 42.059 -0.984 0.000 1.130 91 L HN 0.499 nan 8.230 nan 0.000 0.474 92 V N 1.663 121.487 119.914 -0.150 0.000 2.385 92 V HA 0.423 4.545 4.120 0.003 0.000 0.269 92 V C -0.552 175.448 176.094 -0.156 0.000 1.043 92 V CA -0.544 61.657 62.300 -0.164 0.000 0.906 92 V CB 1.182 32.911 31.823 -0.158 0.000 0.995 92 V HN 0.797 nan 8.190 nan 0.000 0.467 93 D N 3.828 124.136 120.400 -0.154 0.000 2.440 93 D HA 0.327 4.969 4.640 0.003 0.000 0.252 93 D C 1.126 177.388 176.300 -0.063 0.000 1.180 93 D CA 0.199 54.140 54.000 -0.099 0.000 0.894 93 D CB 1.971 42.722 40.800 -0.083 0.000 1.111 93 D HN 0.798 nan 8.370 nan 0.000 0.544 94 T N -0.114 114.408 114.554 -0.054 0.000 3.160 94 T HA 0.135 4.487 4.350 0.003 0.000 0.257 94 T C 1.506 176.337 174.700 0.217 0.000 1.147 94 T CA 0.321 62.444 62.100 0.038 0.000 1.064 94 T CB 0.171 68.936 68.868 -0.171 0.000 0.949 94 T HN 0.300 nan 8.240 nan 0.000 0.526 95 G N 0.814 109.705 108.800 0.151 0.000 3.189 95 G HA2 0.443 4.405 3.960 0.003 0.000 0.225 95 G HA3 0.443 4.405 3.960 0.003 0.000 0.225 95 G C 0.318 175.350 174.900 0.221 0.000 1.159 95 G CA 0.132 45.362 45.100 0.217 0.000 0.763 95 G HN 0.784 nan 8.290 nan 0.000 0.549 96 S N -2.078 113.706 115.700 0.140 0.000 2.688 96 S HA 0.643 5.114 4.470 0.003 0.000 0.275 96 S C -0.081 174.560 174.600 0.068 0.000 1.175 96 S CA -0.184 58.090 58.200 0.123 0.000 0.818 96 S CB 1.679 65.057 63.200 0.296 0.000 1.157 96 S HN -0.057 nan 8.310 nan 0.000 0.482 97 S N 0.081 115.825 115.700 0.073 0.000 2.900 97 S HA 0.387 4.858 4.470 0.003 0.000 0.253 97 S C -0.596 174.089 174.600 0.141 0.000 1.029 97 S CA -0.438 57.804 58.200 0.071 0.000 1.096 97 S CB -0.327 62.886 63.200 0.021 0.000 1.067 97 S HN 0.673 nan 8.310 nan 0.000 0.610 98 N N 1.324 120.146 118.700 0.203 0.000 2.430 98 N HA 0.459 5.200 4.740 0.003 0.000 0.292 98 N C -1.269 174.445 175.510 0.339 0.000 1.051 98 N CA -0.408 52.809 53.050 0.278 0.000 0.917 98 N CB 1.022 39.718 38.487 0.348 0.000 1.164 98 N HN 0.292 nan 8.380 nan 0.000 0.484 99 F N 2.104 122.128 119.950 0.123 0.000 2.391 99 F HA 0.673 5.200 4.527 0.001 0.000 0.359 99 F C -0.440 175.358 175.800 -0.003 0.000 1.122 99 F CA -0.667 57.356 58.000 0.038 0.000 1.120 99 F CB 0.395 39.415 39.000 0.034 0.000 1.142 99 F HN 0.454 nan 8.300 nan 0.000 0.483 100 A N 5.846 128.539 122.820 -0.212 0.000 2.486 100 A HA 0.740 5.061 4.320 0.003 0.000 0.300 100 A C -1.498 175.820 177.584 -0.445 0.000 1.048 100 A CA -0.540 51.186 52.037 -0.518 0.000 0.696 100 A CB 1.730 20.178 19.000 -0.920 0.000 1.278 100 A HN 0.977 nan 8.150 nan 0.000 0.405 101 V N -0.520 119.152 119.914 -0.404 0.000 2.925 101 V HA 0.921 5.042 4.120 0.003 0.000 0.311 101 V C 0.409 176.508 176.094 0.009 0.000 1.104 101 V CA -0.256 61.955 62.300 -0.149 0.000 0.954 101 V CB 1.228 32.913 31.823 -0.230 0.000 1.022 101 V HN 1.781 nan 8.190 nan 0.000 0.427 102 G N 1.662 110.569 108.800 0.178 0.000 2.353 102 G HA2 0.514 4.476 3.960 0.003 0.000 0.239 102 G HA3 0.514 4.476 3.960 0.003 0.000 0.239 102 G C 0.532 175.519 174.900 0.146 0.000 1.295 102 G CA 0.230 45.419 45.100 0.149 0.000 0.884 102 G HN 2.051 nan 8.290 nan 0.000 0.537 103 A N 1.153 124.030 122.820 0.094 0.000 2.674 103 A HA 0.774 5.096 4.320 0.003 0.000 0.274 103 A C 0.622 178.169 177.584 -0.062 0.000 1.065 103 A CA 0.859 52.974 52.037 0.131 0.000 0.978 103 A CB 0.106 19.160 19.000 0.089 0.000 1.242 103 A HN 1.926 nan 8.150 nan 0.000 0.583 104 A N 0.032 122.647 122.820 -0.343 0.000 2.606 104 A HA 0.794 5.116 4.320 0.003 0.000 0.293 104 A C -3.307 173.748 177.584 -0.882 0.000 1.082 104 A CA -1.496 50.154 52.037 -0.645 0.000 0.685 104 A CB 0.566 19.413 19.000 -0.255 0.000 1.284 104 A HN 0.006 nan 8.150 nan 0.000 0.408 105 P HA 0.280 nan 4.420 nan 0.000 0.267 105 P C -0.811 176.367 177.300 -0.203 0.000 1.200 105 P CA 0.571 63.371 63.100 -0.500 0.000 0.772 105 P CB 0.234 31.771 31.700 -0.270 0.000 0.855 106 H N 2.561 121.486 119.070 -0.243 0.000 3.046 106 H HA 0.209 4.766 4.556 0.003 0.000 0.363 106 H C -2.185 173.027 175.328 -0.193 0.000 1.203 106 H CA -1.816 54.104 56.048 -0.213 0.000 1.169 106 H CB 2.112 31.731 29.762 -0.238 0.000 1.851 106 H HN 0.129 nan 8.280 nan 0.000 0.546 107 P HA -0.057 nan 4.420 nan 0.000 0.218 107 P C 0.885 178.230 177.300 0.076 0.000 1.148 107 P CA 1.359 64.278 63.100 -0.300 0.000 0.822 107 P CB 0.005 31.361 31.700 -0.573 0.000 0.784 108 F N -2.102 117.928 119.950 0.134 0.000 2.727 108 F HA 0.184 4.712 4.527 0.002 0.000 0.302 108 F C 0.906 176.545 175.800 -0.270 0.000 1.097 108 F CA -0.634 57.353 58.000 -0.022 0.000 1.330 108 F CB 0.264 39.282 39.000 0.030 0.000 1.084 108 F HN -0.227 nan 8.300 nan 0.000 0.578 109 L N 0.932 122.119 121.223 -0.060 0.000 2.275 109 L HA 0.221 4.563 4.340 0.003 0.000 0.288 109 L C 1.069 177.909 176.870 -0.050 0.000 1.046 109 L CA -0.562 54.128 54.840 -0.251 0.000 0.805 109 L CB 0.867 42.743 42.059 -0.304 0.000 1.193 109 L HN 0.093 nan 8.230 nan 0.000 0.426 110 H N 3.336 122.360 119.070 -0.076 0.000 2.470 110 H HA 0.084 4.641 4.556 0.002 0.000 0.289 110 H C 0.321 175.634 175.328 -0.024 0.000 1.033 110 H CA 0.533 56.554 56.048 -0.045 0.000 1.331 110 H CB 0.210 29.931 29.762 -0.069 0.000 1.414 110 H HN 0.546 nan 8.280 nan 0.000 0.545 111 R N -1.180 119.373 120.500 0.088 0.000 2.733 111 R HA 0.417 4.758 4.340 0.003 0.000 0.272 111 R C -1.719 174.629 176.300 0.080 0.000 1.029 111 R CA -1.022 55.093 56.100 0.026 0.000 0.888 111 R CB 1.723 32.005 30.300 -0.030 0.000 1.251 111 R HN 0.056 nan 8.270 nan 0.000 0.464 112 Y N -2.180 118.101 120.300 -0.032 0.000 2.638 112 Y HA 0.497 5.049 4.550 0.004 0.000 0.335 112 Y C -1.572 174.359 175.900 0.052 0.000 1.155 112 Y CA -1.698 56.389 58.100 -0.021 0.000 1.046 112 Y CB 0.699 39.126 38.460 -0.055 0.000 1.303 112 Y HN 0.601 nan 8.280 nan 0.000 0.460 113 Y N 2.927 123.272 120.300 0.075 0.000 2.496 113 Y HA 0.294 4.845 4.550 0.001 0.000 0.334 113 Y C -0.520 175.386 175.900 0.010 0.000 1.080 113 Y CA -0.613 57.477 58.100 -0.016 0.000 1.355 113 Y CB 0.775 39.215 38.460 -0.033 0.000 1.193 113 Y HN 0.685 nan 8.280 nan 0.000 0.523 114 Q N 7.353 127.030 119.800 -0.205 0.000 2.466 114 Q HA 0.278 4.620 4.340 0.003 0.000 0.242 114 Q C 0.847 176.518 176.000 -0.549 0.000 1.046 114 Q CA -0.461 55.154 55.803 -0.312 0.000 0.841 114 Q CB 1.109 29.719 28.738 -0.213 0.000 1.193 114 Q HN 0.808 nan 8.270 nan 0.000 0.508 115 R N 1.198 121.201 120.500 -0.829 0.000 2.120 115 R HA -0.183 4.158 4.340 0.003 0.000 0.234 115 R C 2.167 178.183 176.300 -0.474 0.000 1.123 115 R CA 1.384 56.896 56.100 -0.980 0.000 0.975 115 R CB 0.114 29.614 30.300 -1.332 0.000 0.866 115 R HN 0.616 nan 8.270 nan 0.000 0.446 116 Q N 0.982 120.600 119.800 -0.304 0.000 2.291 116 Q HA -0.144 4.198 4.340 0.003 0.000 0.206 116 Q C 1.501 177.447 176.000 -0.089 0.000 0.976 116 Q CA 1.436 57.153 55.803 -0.143 0.000 0.875 116 Q CB -0.073 28.605 28.738 -0.100 0.000 0.927 116 Q HN 0.432 nan 8.270 nan 0.000 0.450 117 L N 0.902 122.060 121.223 -0.108 0.000 2.592 117 L HA 0.213 4.554 4.340 0.003 0.000 0.227 117 L C 0.883 177.747 176.870 -0.009 0.000 1.127 117 L CA -0.140 54.668 54.840 -0.052 0.000 0.884 117 L CB 0.412 42.435 42.059 -0.059 0.000 1.065 117 L HN 0.007 nan 8.230 nan 0.000 0.457 118 S N -0.618 115.083 115.700 0.002 0.000 2.438 118 S HA 0.183 4.654 4.470 0.003 0.000 0.316 118 S C 1.164 175.832 174.600 0.112 0.000 1.084 118 S CA -0.497 57.754 58.200 0.085 0.000 1.107 118 S CB 1.303 64.605 63.200 0.170 0.000 0.981 118 S HN 0.292 nan 8.310 nan 0.000 0.466 119 S N 2.975 118.730 115.700 0.091 0.000 2.481 119 S HA -0.075 4.396 4.470 0.003 0.000 0.231 119 S C 1.419 176.078 174.600 0.099 0.000 0.996 119 S CA 1.038 59.288 58.200 0.083 0.000 0.942 119 S CB -0.632 62.601 63.200 0.055 0.000 0.768 119 S HN 0.837 nan 8.310 nan 0.000 0.520 120 T N -2.409 112.220 114.554 0.125 0.000 3.060 120 T HA 0.213 4.565 4.350 0.003 0.000 0.249 120 T C 0.323 175.115 174.700 0.152 0.000 1.079 120 T CA -0.543 61.625 62.100 0.113 0.000 1.013 120 T CB -0.698 68.231 68.868 0.101 0.000 0.975 120 T HN 0.436 nan 8.240 nan 0.000 0.518 121 Y N 3.220 123.571 120.300 0.084 0.000 2.610 121 Y HA 0.375 4.926 4.550 0.001 0.000 0.332 121 Y C 0.425 176.365 175.900 0.066 0.000 1.201 121 Y CA -0.971 57.189 58.100 0.101 0.000 1.465 121 Y CB 0.462 38.974 38.460 0.087 0.000 1.283 121 Y HN 0.020 nan 8.280 nan 0.000 0.563 122 R N 5.575 125.669 120.500 -0.677 0.000 2.476 122 R HA 0.190 4.531 4.340 0.003 0.000 0.305 122 R C -1.721 174.070 176.300 -0.848 0.000 0.965 122 R CA -0.726 55.002 56.100 -0.621 0.000 0.867 122 R CB 1.073 31.229 30.300 -0.240 0.000 1.176 122 R HN 0.878 nan 8.270 nan 0.000 0.447 123 D N 3.861 123.842 120.400 -0.699 0.000 2.308 123 D HA 0.098 4.739 4.640 0.003 0.000 0.251 123 D C 0.822 177.044 176.300 -0.129 0.000 1.127 123 D CA -0.164 53.644 54.000 -0.319 0.000 0.876 123 D CB 1.106 41.873 40.800 -0.055 0.000 1.176 123 D HN 0.578 nan 8.370 nan 0.000 0.446 124 L N 3.425 124.623 121.223 -0.043 0.000 2.592 124 L HA 0.230 4.572 4.340 0.003 0.000 0.227 124 L C 0.841 177.720 176.870 0.016 0.000 1.127 124 L CA -0.161 54.675 54.840 -0.008 0.000 0.884 124 L CB -0.165 41.905 42.059 0.019 0.000 1.065 124 L HN 0.496 nan 8.230 nan 0.000 0.457 125 R N 0.731 121.249 120.500 0.029 0.000 3.333 125 R HA -0.201 4.140 4.340 0.003 0.000 0.256 125 R C -0.263 176.061 176.300 0.041 0.000 1.010 125 R CA 0.461 56.583 56.100 0.037 0.000 0.680 125 R CB -1.508 28.805 30.300 0.022 0.000 1.102 125 R HN 0.119 nan 8.270 nan 0.000 0.440 126 K N -0.108 120.324 120.400 0.055 0.000 2.535 126 K HA 0.463 4.785 4.320 0.003 0.000 0.251 126 K C -0.211 176.434 176.600 0.076 0.000 0.942 126 K CA -0.008 56.312 56.287 0.056 0.000 0.798 126 K CB 1.900 34.431 32.500 0.051 0.000 1.267 126 K HN 0.168 nan 8.250 nan 0.000 0.434 127 G N 1.247 110.089 108.800 0.071 0.000 2.504 127 G HA2 0.596 4.558 3.960 0.003 0.000 0.288 127 G HA3 0.596 4.558 3.960 0.003 0.000 0.288 127 G C -1.230 173.727 174.900 0.096 0.000 1.182 127 G CA -0.449 44.705 45.100 0.090 0.000 0.894 127 G HN 0.551 nan 8.290 nan 0.000 0.521 128 V N 0.340 120.331 119.914 0.129 0.000 2.932 128 V HA 0.708 4.830 4.120 0.003 0.000 0.307 128 V C -2.065 174.067 176.094 0.063 0.000 1.147 128 V CA -0.980 61.378 62.300 0.096 0.000 0.951 128 V CB 1.987 33.889 31.823 0.132 0.000 1.031 128 V HN 0.861 nan 8.190 nan 0.000 0.426 129 Y N 5.213 125.376 120.300 -0.228 0.000 2.361 129 Y HA 0.799 5.351 4.550 0.003 0.000 0.337 129 Y C -1.338 174.181 175.900 -0.636 0.000 0.965 129 Y CA -0.775 57.093 58.100 -0.387 0.000 1.091 129 Y CB 2.167 40.487 38.460 -0.234 0.000 1.182 129 Y HN 0.461 nan 8.280 nan 0.000 0.450 130 V N 9.064 127.978 119.914 -1.667 0.000 2.447 130 V HA 0.449 4.570 4.120 0.003 0.000 0.292 130 V C -2.562 172.482 176.094 -1.750 0.000 1.021 130 V CA -1.601 59.670 62.300 -1.715 0.000 0.850 130 V CB 1.773 32.456 31.823 -1.899 0.000 1.005 130 V HN 0.680 nan 8.190 nan 0.000 0.426 131 P HA 0.480 nan 4.420 nan 0.000 0.301 131 P C -1.427 175.509 177.300 -0.608 0.000 1.348 131 P CA -0.360 62.248 63.100 -0.819 0.000 0.826 131 P CB 1.118 32.513 31.700 -0.509 0.000 0.945 132 Y N 0.253 120.435 120.300 -0.197 0.000 2.593 132 Y HA 0.272 4.824 4.550 0.002 0.000 0.330 132 Y C 2.441 178.323 175.900 -0.029 0.000 1.223 132 Y CA -0.339 57.717 58.100 -0.073 0.000 1.350 132 Y CB -0.260 38.210 38.460 0.016 0.000 1.499 132 Y HN 0.200 nan 8.280 nan 0.000 0.554 133 T N -0.527 114.141 114.554 0.190 0.000 2.684 133 T HA -0.221 4.130 4.350 0.003 0.000 0.267 133 T C 0.431 175.196 174.700 0.107 0.000 1.036 133 T CA 1.437 63.594 62.100 0.096 0.000 1.148 133 T CB -0.183 68.720 68.868 0.058 0.000 0.863 133 T HN 0.460 nan 8.240 nan 0.000 0.436 134 Q N 0.092 119.981 119.800 0.148 0.000 2.333 134 Q HA 0.477 4.818 4.340 0.003 0.000 0.268 134 Q C -0.222 175.928 176.000 0.251 0.000 1.007 134 Q CA -0.191 55.703 55.803 0.152 0.000 0.810 134 Q CB 1.264 30.069 28.738 0.111 0.000 1.264 134 Q HN 0.494 nan 8.270 nan 0.000 0.452 135 G N 2.777 111.721 108.800 0.240 0.000 2.758 135 G HA2 -0.175 3.787 3.960 0.003 0.000 0.686 135 G HA3 -0.175 3.787 3.960 0.003 0.000 0.686 135 G C -1.414 173.646 174.900 0.266 0.000 1.389 135 G CA -0.197 45.098 45.100 0.326 0.000 0.845 135 G HN 0.821 nan 8.290 nan 0.000 0.572 136 K N -0.788 119.713 120.400 0.168 0.000 2.597 136 K HA 0.756 5.077 4.320 0.003 0.000 0.282 136 K C -0.604 175.936 176.600 -0.100 0.000 0.975 136 K CA -1.018 55.181 56.287 -0.145 0.000 0.867 136 K CB 1.840 34.239 32.500 -0.168 0.000 1.465 136 K HN 1.571 nan 8.250 nan 0.000 0.417 137 W N 0.701 121.798 121.300 -0.339 0.000 3.075 137 W HA 0.551 5.213 4.660 0.004 0.000 0.334 137 W C -1.499 174.957 176.519 -0.106 0.000 1.243 137 W CA -0.753 56.449 57.345 -0.238 0.000 1.170 137 W CB 1.074 30.265 29.460 -0.449 0.000 1.452 137 W HN 0.880 nan 8.180 nan 0.000 0.572 138 E N 1.234 121.680 120.200 0.411 0.000 2.343 138 E HA 0.853 5.205 4.350 0.003 0.000 0.270 138 E C -0.530 176.337 176.600 0.445 0.000 0.895 138 E CA -0.910 55.713 56.400 0.371 0.000 0.767 138 E CB 2.719 32.569 29.700 0.250 0.000 1.248 138 E HN 0.783 nan 8.360 nan 0.000 0.440 139 G N 0.563 109.600 108.800 0.395 0.000 2.619 139 G HA2 0.389 4.350 3.960 0.003 0.000 0.305 139 G HA3 0.389 4.350 3.960 0.003 0.000 0.305 139 G C -1.696 173.333 174.900 0.215 0.000 1.330 139 G CA -0.797 44.474 45.100 0.285 0.000 0.789 139 G HN 0.535 nan 8.290 nan 0.000 0.487 140 E N -0.176 120.123 120.200 0.166 0.000 2.158 140 E HA 0.605 4.956 4.350 0.003 0.000 0.271 140 E C -0.386 176.315 176.600 0.168 0.000 0.911 140 E CA -0.605 55.886 56.400 0.151 0.000 0.767 140 E CB 1.269 31.050 29.700 0.135 0.000 1.120 140 E HN 0.423 nan 8.360 nan 0.000 0.405 141 L N 3.521 124.835 121.223 0.152 0.000 2.397 141 L HA 0.687 5.028 4.340 0.003 0.000 0.271 141 L C 0.813 177.769 176.870 0.144 0.000 1.148 141 L CA 0.183 55.110 54.840 0.144 0.000 0.825 141 L CB 1.005 43.134 42.059 0.116 0.000 1.117 141 L HN 0.739 nan 8.230 nan 0.000 0.456 142 G N 0.493 109.383 108.800 0.151 0.000 2.606 142 G HA2 0.623 4.584 3.960 0.003 0.000 0.300 142 G HA3 0.623 4.584 3.960 0.003 0.000 0.300 142 G C -1.259 173.696 174.900 0.091 0.000 1.360 142 G CA -0.135 45.022 45.100 0.095 0.000 0.783 142 G HN 0.570 nan 8.290 nan 0.000 0.484 143 T N -2.042 112.525 114.554 0.022 0.000 2.906 143 T HA 0.773 5.124 4.350 0.003 0.000 0.295 143 T C -1.482 173.293 174.700 0.125 0.000 1.075 143 T CA -0.615 61.535 62.100 0.083 0.000 1.005 143 T CB 2.933 71.827 68.868 0.044 0.000 1.136 143 T HN 0.661 nan 8.240 nan 0.000 0.498 144 D N -0.160 120.338 120.400 0.163 0.000 2.692 144 D HA 0.343 4.985 4.640 0.003 0.000 0.290 144 D C -1.056 175.334 176.300 0.151 0.000 1.281 144 D CA -0.646 53.465 54.000 0.186 0.000 0.804 144 D CB 1.657 42.630 40.800 0.288 0.000 1.331 144 D HN 0.690 nan 8.370 nan 0.000 0.432 145 L N 0.863 122.166 121.223 0.133 0.000 2.349 145 L HA 0.566 4.908 4.340 0.003 0.000 0.275 145 L C -0.189 176.754 176.870 0.123 0.000 1.115 145 L CA -0.639 54.267 54.840 0.109 0.000 0.820 145 L CB 1.242 43.350 42.059 0.082 0.000 1.135 145 L HN 0.088 nan 8.230 nan 0.000 0.445 146 V N 1.802 121.800 119.914 0.139 0.000 2.709 146 V HA 0.545 4.667 4.120 0.003 0.000 0.308 146 V C -0.375 175.792 176.094 0.122 0.000 1.062 146 V CA -0.447 61.947 62.300 0.157 0.000 0.901 146 V CB 2.145 34.132 31.823 0.274 0.000 1.003 146 V HN 0.847 nan 8.190 nan 0.000 0.425 147 S N 3.772 119.517 115.700 0.074 0.000 2.595 147 S HA 0.747 5.218 4.470 0.003 0.000 0.281 147 S C -0.830 173.784 174.600 0.023 0.000 1.117 147 S CA -0.594 57.637 58.200 0.051 0.000 0.873 147 S CB 2.029 65.245 63.200 0.026 0.000 1.108 147 S HN 0.559 nan 8.310 nan 0.000 0.477 148 I N 2.647 123.230 120.570 0.023 0.000 2.437 148 I HA 0.283 4.455 4.170 0.003 0.000 0.279 148 I C -2.089 174.022 176.117 -0.009 0.000 1.028 148 I CA -2.275 59.030 61.300 0.008 0.000 1.142 148 I CB 1.915 39.930 38.000 0.026 0.000 1.266 148 I HN 0.377 nan 8.210 nan 0.000 0.461 149 P HA -0.167 nan 4.420 nan 0.000 0.215 149 P C 0.753 177.891 177.300 -0.270 0.000 1.153 149 P CA 1.539 64.529 63.100 -0.183 0.000 0.853 149 P CB 0.087 31.634 31.700 -0.255 0.000 0.788 150 H N -1.452 117.636 119.070 0.030 0.000 2.503 150 H HA 0.461 5.020 4.556 0.005 0.000 0.296 150 H C 1.069 176.417 175.328 0.035 0.000 1.097 150 H CA 0.137 56.204 56.048 0.031 0.000 1.055 150 H CB 0.003 29.784 29.762 0.032 0.000 1.580 150 H HN 0.116 nan 8.280 nan 0.000 0.546 151 G N 0.747 109.605 108.800 0.097 0.000 3.247 151 G HA2 0.325 4.287 3.960 0.003 0.000 0.226 151 G HA3 0.325 4.287 3.960 0.003 0.000 0.226 151 G C -2.652 172.286 174.900 0.064 0.000 1.220 151 G CA -1.449 43.704 45.100 0.087 0.000 0.875 151 G HN -0.096 nan 8.290 nan 0.000 0.606 152 P HA 0.144 nan 4.420 nan 0.000 0.265 152 P C -0.575 176.738 177.300 0.022 0.000 1.193 152 P CA 0.110 63.234 63.100 0.041 0.000 0.765 152 P CB 0.513 32.232 31.700 0.032 0.000 0.823 153 Q N 2.256 122.064 119.800 0.014 0.000 3.184 153 Q HA 0.193 4.534 4.340 0.003 0.000 0.288 153 Q C 0.110 176.105 176.000 -0.007 0.000 1.412 153 Q CA 0.022 55.826 55.803 0.002 0.000 0.991 153 Q CB -0.493 28.247 28.738 0.002 0.000 1.688 153 Q HN 0.295 nan 8.270 nan 0.000 0.554 154 V N -2.221 117.687 119.914 -0.010 0.000 3.102 154 V HA 0.783 4.904 4.120 0.003 0.000 0.312 154 V C -0.184 175.902 176.094 -0.013 0.000 1.135 154 V CA -0.877 61.408 62.300 -0.026 0.000 1.022 154 V CB 2.410 34.201 31.823 -0.053 0.000 1.056 154 V HN 0.181 nan 8.190 nan 0.000 0.436 155 T N 2.343 116.886 114.554 -0.019 0.000 2.812 155 T HA 0.724 5.076 4.350 0.003 0.000 0.282 155 T C -0.408 174.282 174.700 -0.017 0.000 0.990 155 T CA -0.356 61.745 62.100 0.000 0.000 0.960 155 T CB 1.309 70.181 68.868 0.007 0.000 0.948 155 T HN 1.423 nan 8.240 nan 0.000 0.438 156 V N 1.514 121.427 119.914 -0.001 0.000 2.769 156 V HA 0.726 4.847 4.120 0.003 0.000 0.312 156 V C -0.230 175.877 176.094 0.023 0.000 1.061 156 V CA -1.495 60.783 62.300 -0.036 0.000 0.931 156 V CB 1.833 33.572 31.823 -0.140 0.000 1.010 156 V HN 0.832 nan 8.190 nan 0.000 0.433 157 R N 2.351 122.857 120.500 0.009 0.000 2.265 157 R HA 0.779 5.121 4.340 0.003 0.000 0.314 157 R C -0.273 176.063 176.300 0.059 0.000 1.053 157 R CA 0.402 56.532 56.100 0.049 0.000 0.931 157 R CB 1.016 31.334 30.300 0.030 0.000 1.024 157 R HN 1.253 nan 8.270 nan 0.000 0.457 158 A N 3.973 126.876 122.820 0.138 0.000 2.515 158 A HA 0.416 4.738 4.320 0.003 0.000 0.296 158 A C -1.185 176.533 177.584 0.225 0.000 1.094 158 A CA -1.067 51.087 52.037 0.196 0.000 0.718 158 A CB 1.411 20.631 19.000 0.366 0.000 1.307 158 A HN 0.781 nan 8.150 nan 0.000 0.408 159 N N 0.422 119.255 118.700 0.222 0.000 2.513 159 N HA 0.415 5.157 4.740 0.003 0.000 0.268 159 N C -0.883 174.774 175.510 0.245 0.000 1.180 159 N CA 0.649 53.818 53.050 0.198 0.000 0.948 159 N CB 0.621 39.211 38.487 0.171 0.000 1.083 159 N HN 0.524 nan 8.380 nan 0.000 0.455 160 I N 0.783 121.428 120.570 0.125 0.000 2.569 160 I HA 0.319 4.490 4.170 0.003 0.000 0.290 160 I C -0.378 175.729 176.117 -0.017 0.000 1.088 160 I CA -1.019 60.237 61.300 -0.074 0.000 1.047 160 I CB 1.998 39.875 38.000 -0.206 0.000 1.237 160 I HN 0.361 nan 8.210 nan 0.000 0.421 161 A N 4.762 127.524 122.820 -0.097 0.000 2.276 161 A HA 0.780 5.101 4.320 0.003 0.000 0.300 161 A C 0.158 177.660 177.584 -0.137 0.000 1.235 161 A CA -0.418 51.600 52.037 -0.032 0.000 0.867 161 A CB 0.622 19.644 19.000 0.036 0.000 1.137 161 A HN 0.804 nan 8.150 nan 0.000 0.527 162 A N 3.944 126.776 122.820 0.020 0.000 2.316 162 A HA 0.548 4.869 4.320 0.003 0.000 0.311 162 A C 0.030 177.615 177.584 0.002 0.000 1.339 162 A CA -0.335 51.728 52.037 0.044 0.000 0.960 162 A CB -0.420 18.644 19.000 0.107 0.000 1.152 162 A HN 0.766 nan 8.150 nan 0.000 0.547 163 I N 3.353 123.877 120.570 -0.076 0.000 2.452 163 I HA 0.081 4.252 4.170 0.003 0.000 0.287 163 I C 1.502 177.666 176.117 0.078 0.000 1.079 163 I CA 0.354 61.639 61.300 -0.026 0.000 1.387 163 I CB 1.115 39.053 38.000 -0.104 0.000 1.404 163 I HN 0.824 nan 8.210 nan 0.000 0.522 164 T N 0.880 115.501 114.554 0.112 0.000 2.985 164 T HA 0.243 4.594 4.350 0.003 0.000 0.254 164 T C 0.296 175.062 174.700 0.110 0.000 1.021 164 T CA -0.244 61.903 62.100 0.078 0.000 0.957 164 T CB 0.333 69.236 68.868 0.057 0.000 1.047 164 T HN 0.615 nan 8.240 nan 0.000 0.511 165 E N 0.828 121.130 120.200 0.170 0.000 2.352 165 E HA 0.543 4.895 4.350 0.003 0.000 0.280 165 E C -1.530 175.213 176.600 0.238 0.000 0.930 165 E CA -0.612 55.898 56.400 0.183 0.000 0.765 165 E CB 1.985 31.768 29.700 0.139 0.000 1.219 165 E HN 0.344 nan 8.360 nan 0.000 0.434 166 S N 2.455 118.304 115.700 0.248 0.000 2.596 166 S HA 0.598 5.069 4.470 0.003 0.000 0.270 166 S C -1.611 173.129 174.600 0.233 0.000 1.155 166 S CA -1.017 57.326 58.200 0.239 0.000 0.827 166 S CB 1.840 65.161 63.200 0.202 0.000 1.130 166 S HN 0.452 nan 8.310 nan 0.000 0.467 167 D N 0.213 120.743 120.400 0.217 0.000 2.602 167 D HA 0.404 5.046 4.640 0.003 0.000 0.245 167 D C -0.834 175.601 176.300 0.225 0.000 1.325 167 D CA -0.388 53.734 54.000 0.203 0.000 0.952 167 D CB 0.772 41.666 40.800 0.156 0.000 1.317 167 D HN 0.732 nan 8.370 nan 0.000 0.577 168 K N 2.060 122.603 120.400 0.238 0.000 3.069 168 K HA -0.255 4.066 4.320 0.003 0.000 0.267 168 K C 0.108 176.867 176.600 0.266 0.000 1.082 168 K CA 0.639 57.067 56.287 0.234 0.000 0.782 168 K CB -1.332 31.278 32.500 0.184 0.000 1.230 168 K HN 0.432 nan 8.250 nan 0.000 0.488 169 F N 0.278 120.270 119.950 0.070 0.000 2.387 169 F HA 0.272 4.800 4.527 0.002 0.000 0.278 169 F C 0.683 176.468 175.800 -0.025 0.000 1.010 169 F CA -0.009 57.987 58.000 -0.006 0.000 1.236 169 F CB 0.219 39.124 39.000 -0.157 0.000 1.137 169 F HN -0.056 nan 8.300 nan 0.000 0.604 170 F N 2.108 121.990 119.950 -0.112 0.000 2.518 170 F HA 0.234 4.762 4.527 0.002 0.000 0.359 170 F C 0.164 175.859 175.800 -0.175 0.000 1.118 170 F CA -0.037 57.713 58.000 -0.416 0.000 1.287 170 F CB 0.199 38.959 39.000 -0.400 0.000 1.132 170 F HN -0.232 nan 8.300 nan 0.000 0.587 171 I N 2.148 122.533 120.570 -0.307 0.000 2.404 171 I HA 0.140 4.311 4.170 0.003 0.000 0.293 171 I C -0.136 175.623 176.117 -0.597 0.000 0.992 171 I CA -0.907 60.194 61.300 -0.331 0.000 1.149 171 I CB 1.701 39.513 38.000 -0.313 0.000 1.315 171 I HN 0.560 nan 8.210 nan 0.000 0.446 172 Q N 4.873 124.056 119.800 -1.028 0.000 2.275 172 Q HA 0.122 4.464 4.340 0.003 0.000 0.293 172 Q C 0.984 176.635 176.000 -0.582 0.000 1.129 172 Q CA 1.197 56.226 55.803 -1.290 0.000 0.971 172 Q CB 0.189 28.166 28.738 -1.269 0.000 1.098 172 Q HN 0.994 nan 8.270 nan 0.000 0.386 173 G N 2.538 111.072 108.800 -0.444 0.000 2.132 173 G HA2 -0.322 3.640 3.960 0.003 0.000 0.234 173 G HA3 -0.322 3.640 3.960 0.003 0.000 0.234 173 G C 0.611 175.363 174.900 -0.248 0.000 0.989 173 G CA 0.561 45.512 45.100 -0.249 0.000 0.676 173 G HN 0.853 nan 8.290 nan 0.000 0.522 174 S N -0.374 115.078 115.700 -0.415 0.000 2.470 174 S HA 0.073 4.544 4.470 0.003 0.000 0.225 174 S C 1.547 175.972 174.600 -0.291 0.000 1.006 174 S CA 1.254 59.226 58.200 -0.380 0.000 0.934 174 S CB -0.105 62.662 63.200 -0.721 0.000 0.778 174 S HN 1.030 nan 8.310 nan 0.000 0.517 175 N N 0.285 118.738 118.700 -0.411 0.000 2.984 175 N HA -0.095 4.647 4.740 0.003 0.000 0.227 175 N C -0.392 174.792 175.510 -0.545 0.000 0.903 175 N CA 1.498 54.342 53.050 -0.343 0.000 0.995 175 N CB -1.727 36.685 38.487 -0.125 0.000 1.065 175 N HN 0.868 nan 8.380 nan 0.000 0.585 176 W N 0.492 121.488 121.300 -0.506 0.000 2.647 176 W HA 0.698 5.359 4.660 0.002 0.000 0.353 176 W C 0.236 176.621 176.519 -0.223 0.000 1.080 176 W CA -0.450 56.630 57.345 -0.441 0.000 1.208 176 W CB 0.444 29.712 29.460 -0.319 0.000 1.396 176 W HN -0.161 nan 8.180 nan 0.000 0.573 177 E N 0.861 121.208 120.200 0.246 0.000 2.641 177 E HA 0.342 4.693 4.350 0.003 0.000 0.224 177 E C 0.456 177.287 176.600 0.385 0.000 0.951 177 E CA -0.003 56.480 56.400 0.139 0.000 1.102 177 E CB 1.477 31.168 29.700 -0.014 0.000 1.091 177 E HN 0.656 nan 8.360 nan 0.000 0.507 178 G N 0.151 109.248 108.800 0.494 0.000 2.606 178 G HA2 0.615 4.576 3.960 0.003 0.000 0.300 178 G HA3 0.615 4.576 3.960 0.003 0.000 0.300 178 G C -1.821 173.199 174.900 0.200 0.000 1.360 178 G CA -0.678 44.629 45.100 0.345 0.000 0.783 178 G HN 0.053 nan 8.290 nan 0.000 0.484 179 I N -0.525 120.135 120.570 0.150 0.000 2.656 179 I HA 0.677 4.849 4.170 0.003 0.000 0.292 179 I C -1.765 174.456 176.117 0.173 0.000 1.144 179 I CA -1.196 60.142 61.300 0.063 0.000 1.038 179 I CB 2.177 40.254 38.000 0.128 0.000 1.244 179 I HN 0.492 nan 8.210 nan 0.000 0.420 180 L N 7.632 128.874 121.223 0.032 0.000 2.324 180 L HA 0.661 5.002 4.340 0.003 0.000 0.274 180 L C -0.056 176.787 176.870 -0.045 0.000 1.012 180 L CA -0.036 54.776 54.840 -0.046 0.000 0.859 180 L CB 1.077 42.945 42.059 -0.319 0.000 1.224 180 L HN 0.639 nan 8.230 nan 0.000 0.429 181 G N 5.122 113.964 108.800 0.069 0.000 2.360 181 G HA2 0.368 4.330 3.960 0.003 0.000 0.279 181 G HA3 0.368 4.330 3.960 0.003 0.000 0.279 181 G C 0.412 175.321 174.900 0.016 0.000 1.189 181 G CA -0.370 44.769 45.100 0.066 0.000 0.941 181 G HN 0.730 nan 8.290 nan 0.000 0.445 182 L N 1.987 123.181 121.223 -0.050 0.000 2.607 182 L HA 0.264 4.605 4.340 0.003 0.000 0.228 182 L C 1.829 178.699 176.870 0.000 0.000 1.123 182 L CA -0.152 54.620 54.840 -0.113 0.000 0.890 182 L CB -0.029 41.782 42.059 -0.413 0.000 1.103 182 L HN 0.597 nan 8.230 nan 0.000 0.468 183 A N -0.941 121.855 122.820 -0.039 0.000 2.388 183 A HA 0.439 4.761 4.320 0.003 0.000 0.280 183 A C -0.688 176.693 177.584 -0.338 0.000 1.377 183 A CA -0.166 51.675 52.037 -0.326 0.000 0.863 183 A CB 0.059 18.921 19.000 -0.230 0.000 1.416 183 A HN 0.085 nan 8.150 nan 0.000 0.517 184 Y N -1.856 118.345 120.300 -0.165 0.000 2.374 184 Y HA 0.432 4.984 4.550 0.003 0.000 0.322 184 Y C 1.619 177.510 175.900 -0.016 0.000 1.275 184 Y CA 0.203 58.272 58.100 -0.052 0.000 1.307 184 Y CB 1.044 39.477 38.460 -0.044 0.000 1.282 184 Y HN 0.642 nan 8.280 nan 0.000 0.509 185 A N 0.531 123.473 122.820 0.204 0.000 2.024 185 A HA -0.211 4.111 4.320 0.003 0.000 0.220 185 A C 1.945 179.585 177.584 0.094 0.000 1.164 185 A CA 1.813 53.922 52.037 0.121 0.000 0.643 185 A CB -0.733 18.334 19.000 0.112 0.000 0.806 185 A HN 0.964 nan 8.150 nan 0.000 0.451 186 E N 0.058 120.328 120.200 0.117 0.000 2.219 186 E HA -0.187 4.165 4.350 0.003 0.000 0.198 186 E C 1.460 178.111 176.600 0.085 0.000 0.998 186 E CA 1.517 57.976 56.400 0.098 0.000 0.818 186 E CB -0.229 29.549 29.700 0.130 0.000 0.741 186 E HN 0.857 nan 8.360 nan 0.000 0.477 187 I N -2.916 117.668 120.570 0.024 0.000 3.941 187 I HA 0.409 4.580 4.170 0.003 0.000 0.335 187 I C 0.431 176.510 176.117 -0.062 0.000 1.402 187 I CA -0.639 60.616 61.300 -0.075 0.000 1.112 187 I CB 0.504 38.281 38.000 -0.371 0.000 1.043 187 I HN -0.118 nan 8.210 nan 0.000 0.395 188 A N 2.110 124.927 122.820 -0.004 0.000 2.407 188 A HA 0.548 4.870 4.320 0.003 0.000 0.248 188 A C 0.139 177.722 177.584 -0.003 0.000 1.082 188 A CA -0.231 51.815 52.037 0.015 0.000 0.785 188 A CB 0.360 19.393 19.000 0.056 0.000 1.020 188 A HN 0.361 nan 8.150 nan 0.000 0.489 189 R N 1.909 122.398 120.500 -0.019 0.000 2.604 189 R HA 0.373 4.714 4.340 0.003 0.000 0.287 189 R C -2.250 174.056 176.300 0.010 0.000 0.970 189 R CA -2.195 53.880 56.100 -0.041 0.000 0.946 189 R CB 0.633 30.847 30.300 -0.144 0.000 1.127 189 R HN 0.422 nan 8.270 nan 0.000 0.473 190 P HA -0.076 nan 4.420 nan 0.000 0.220 190 P C -0.439 176.866 177.300 0.008 0.000 1.152 190 P CA 1.182 64.285 63.100 0.005 0.000 0.812 190 P CB 0.350 32.062 31.700 0.021 0.000 0.792 191 D N -2.920 117.493 120.400 0.020 0.000 2.759 191 D HA 0.064 4.705 4.640 0.003 0.000 0.321 191 D C -0.369 175.951 176.300 0.032 0.000 1.267 191 D CA -0.663 53.350 54.000 0.022 0.000 0.933 191 D CB -0.475 40.337 40.800 0.021 0.000 1.431 191 D HN -0.218 nan 8.370 nan 0.000 0.504 192 D N -1.214 119.205 120.400 0.033 0.000 2.378 192 D HA -0.048 4.594 4.640 0.003 0.000 0.227 192 D C 1.135 177.461 176.300 0.045 0.000 1.012 192 D CA 0.765 54.791 54.000 0.043 0.000 0.905 192 D CB -0.349 40.475 40.800 0.040 0.000 0.895 192 D HN 0.265 nan 8.370 nan 0.000 0.532 193 S N -0.698 115.025 115.700 0.039 0.000 2.558 193 S HA 0.024 4.495 4.470 0.003 0.000 0.217 193 S C 0.779 175.408 174.600 0.048 0.000 0.975 193 S CA -0.598 57.626 58.200 0.039 0.000 0.912 193 S CB -0.384 62.835 63.200 0.031 0.000 0.776 193 S HN 0.214 nan 8.310 nan 0.000 0.526 194 L N 3.409 124.666 121.223 0.057 0.000 2.385 194 L HA 0.363 4.704 4.340 0.003 0.000 0.285 194 L C 0.219 177.139 176.870 0.084 0.000 1.125 194 L CA -0.216 54.668 54.840 0.072 0.000 0.890 194 L CB -0.042 42.066 42.059 0.082 0.000 1.251 194 L HN 0.281 nan 8.230 nan 0.000 0.445 195 E N 6.258 126.505 120.200 0.078 0.000 2.480 195 E HA 0.081 4.433 4.350 0.003 0.000 0.258 195 E C -2.154 174.510 176.600 0.105 0.000 0.984 195 E CA -1.326 55.121 56.400 0.079 0.000 0.930 195 E CB 0.589 30.321 29.700 0.054 0.000 0.936 195 E HN 0.416 nan 8.360 nan 0.000 0.466 196 P HA -0.008 nan 4.420 nan 0.000 0.274 196 P C -0.041 177.349 177.300 0.149 0.000 1.246 196 P CA -0.263 62.928 63.100 0.151 0.000 0.795 196 P CB 0.388 32.167 31.700 0.131 0.000 1.006 197 F N 1.349 121.326 119.950 0.044 0.000 2.065 197 F HA -0.236 4.292 4.527 0.001 0.000 0.298 197 F C 1.984 177.766 175.800 -0.030 0.000 1.112 197 F CA 1.605 59.583 58.000 -0.037 0.000 1.212 197 F CB -0.739 38.138 39.000 -0.206 0.000 0.975 197 F HN 0.202 nan 8.300 nan 0.000 0.476 198 F N 1.247 121.138 119.950 -0.098 0.000 2.234 198 F HA -0.171 4.359 4.527 0.004 0.000 0.299 198 F C 2.320 178.014 175.800 -0.178 0.000 1.087 198 F CA 1.891 59.777 58.000 -0.189 0.000 1.340 198 F CB -0.590 38.383 39.000 -0.045 0.000 1.031 198 F HN 0.034 nan 8.300 nan 0.000 0.500 199 D N -0.716 119.698 120.400 0.023 0.000 2.117 199 D HA -0.157 4.484 4.640 0.003 0.000 0.197 199 D C 2.312 178.524 176.300 -0.146 0.000 0.987 199 D CA 1.653 55.648 54.000 -0.009 0.000 0.829 199 D CB -0.095 40.744 40.800 0.066 0.000 0.961 199 D HN 0.267 nan 8.370 nan 0.000 0.460 200 S N 0.875 116.443 115.700 -0.219 0.000 2.383 200 S HA -0.119 4.353 4.470 0.003 0.000 0.227 200 S C 1.908 176.282 174.600 -0.376 0.000 1.026 200 S CA 0.246 58.297 58.200 -0.249 0.000 0.981 200 S CB -0.149 62.915 63.200 -0.226 0.000 0.818 200 S HN 0.148 nan 8.310 nan 0.000 0.472 201 L N 1.955 122.798 121.223 -0.633 0.000 2.017 201 L HA -0.025 4.316 4.340 0.003 0.000 0.208 201 L C 2.154 178.749 176.870 -0.458 0.000 1.073 201 L CA 1.652 56.095 54.840 -0.661 0.000 0.745 201 L CB -0.706 40.777 42.059 -0.959 0.000 0.894 201 L HN 0.128 nan 8.230 nan 0.000 0.432 202 V N -0.397 119.242 119.914 -0.458 0.000 2.358 202 V HA -0.255 3.867 4.120 0.003 0.000 0.246 202 V C 2.526 178.535 176.094 -0.141 0.000 1.047 202 V CA 1.953 64.091 62.300 -0.271 0.000 1.035 202 V CB -0.665 31.047 31.823 -0.186 0.000 0.658 202 V HN 0.449 nan 8.190 nan 0.000 0.452 203 K N -0.294 120.027 120.400 -0.132 0.000 2.148 203 K HA -0.132 4.190 4.320 0.003 0.000 0.204 203 K C 2.051 178.602 176.600 -0.083 0.000 1.050 203 K CA 1.200 57.442 56.287 -0.075 0.000 0.942 203 K CB -0.094 32.370 32.500 -0.060 0.000 0.724 203 K HN 0.528 nan 8.250 nan 0.000 0.446 204 Q N -0.027 119.695 119.800 -0.130 0.000 2.384 204 Q HA 0.020 4.361 4.340 0.003 0.000 0.207 204 Q C 0.454 176.360 176.000 -0.157 0.000 0.904 204 Q CA 0.496 56.223 55.803 -0.127 0.000 0.933 204 Q CB 1.029 29.688 28.738 -0.133 0.000 1.077 204 Q HN 0.308 nan 8.270 nan 0.000 0.522 205 T N -4.179 110.274 114.554 -0.168 0.000 2.742 205 T HA 0.282 4.633 4.350 0.003 0.000 0.282 205 T C -0.014 174.617 174.700 -0.115 0.000 1.025 205 T CA -0.752 61.227 62.100 -0.202 0.000 1.020 205 T CB 0.846 69.615 68.868 -0.165 0.000 1.317 205 T HN 0.105 nan 8.240 nan 0.000 0.538 206 H N -0.938 118.101 119.070 -0.051 0.000 2.519 206 H HA 0.453 5.011 4.556 0.004 0.000 0.289 206 H C 0.041 175.352 175.328 -0.029 0.000 1.040 206 H CA -0.607 55.421 56.048 -0.033 0.000 1.165 206 H CB 0.274 30.026 29.762 -0.016 0.000 1.462 206 H HN 0.193 nan 8.280 nan 0.000 0.555 207 V N 3.366 123.305 119.914 0.041 0.000 2.529 207 V HA 0.011 4.133 4.120 0.003 0.000 0.292 207 V C -1.773 174.341 176.094 0.034 0.000 1.028 207 V CA -1.429 60.879 62.300 0.015 0.000 1.074 207 V CB 0.551 32.329 31.823 -0.076 0.000 0.958 207 V HN 0.216 nan 8.190 nan 0.000 0.481 208 P HA 0.046 nan 4.420 nan 0.000 0.267 208 P C -0.108 177.300 177.300 0.179 0.000 1.200 208 P CA -0.213 62.952 63.100 0.108 0.000 0.772 208 P CB 0.293 32.058 31.700 0.109 0.000 0.855 209 N N 2.856 121.673 118.700 0.194 0.000 3.103 209 N HA 0.210 4.952 4.740 0.003 0.000 0.305 209 N C -0.947 174.781 175.510 0.364 0.000 1.232 209 N CA 0.193 53.440 53.050 0.328 0.000 1.190 209 N CB -1.176 37.458 38.487 0.244 0.000 1.461 209 N HN 0.359 nan 8.380 nan 0.000 0.538 210 L N 1.455 122.945 121.223 0.446 0.000 2.672 210 L HA 0.581 4.923 4.340 0.003 0.000 0.256 210 L C -1.841 175.210 176.870 0.303 0.000 0.946 210 L CA -0.903 54.065 54.840 0.214 0.000 0.889 210 L CB 0.973 43.096 42.059 0.107 0.000 1.441 210 L HN 0.128 nan 8.230 nan 0.000 0.418 211 F N 1.225 121.147 119.950 -0.048 0.000 2.643 211 F HA 0.928 5.457 4.527 0.003 0.000 0.314 211 F C -0.983 174.776 175.800 -0.069 0.000 1.096 211 F CA -0.411 57.558 58.000 -0.052 0.000 0.953 211 F CB 1.665 40.556 39.000 -0.182 0.000 1.345 211 F HN 0.504 nan 8.300 nan 0.000 0.468 212 S N 1.414 117.167 115.700 0.088 0.000 2.570 212 S HA 0.861 5.332 4.470 0.003 0.000 0.286 212 S C -1.581 173.036 174.600 0.028 0.000 1.099 212 S CA -0.842 57.274 58.200 -0.139 0.000 0.913 212 S CB 1.927 64.887 63.200 -0.400 0.000 1.085 212 S HN 0.866 nan 8.310 nan 0.000 0.480 213 L N 1.692 122.875 121.223 -0.067 0.000 2.381 213 L HA 0.552 4.893 4.340 0.003 0.000 0.274 213 L C -0.459 176.428 176.870 0.029 0.000 0.988 213 L CA -0.391 54.462 54.840 0.022 0.000 0.824 213 L CB 2.087 44.173 42.059 0.045 0.000 1.263 213 L HN 0.789 nan 8.230 nan 0.000 0.410 214 Q N 4.993 124.866 119.800 0.121 0.000 2.425 214 Q HA 0.484 4.826 4.340 0.003 0.000 0.254 214 Q C -1.636 174.332 176.000 -0.052 0.000 1.032 214 Q CA -0.554 55.334 55.803 0.142 0.000 0.798 214 Q CB 1.115 29.984 28.738 0.218 0.000 1.210 214 Q HN 0.615 nan 8.270 nan 0.000 0.491 215 L N 3.511 124.639 121.223 -0.157 0.000 2.275 215 L HA 0.514 4.856 4.340 0.003 0.000 0.288 215 L C -0.284 176.491 176.870 -0.158 0.000 1.046 215 L CA -0.735 53.848 54.840 -0.429 0.000 0.805 215 L CB 1.131 42.755 42.059 -0.725 0.000 1.193 215 L HN 0.674 nan 8.230 nan 0.000 0.426 231 V N -0.130 119.739 119.914 -0.076 0.000 3.113 231 V HA 1.114 5.235 4.120 0.003 0.000 0.316 231 V C 0.405 176.488 176.094 -0.019 0.000 1.125 231 V CA 0.002 62.277 62.300 -0.042 0.000 1.026 231 V CB 1.262 33.038 31.823 -0.078 0.000 1.080 231 V HN 1.693 nan 8.190 nan 0.000 0.444 232 G N -1.455 107.406 108.800 0.101 0.000 2.827 232 G HA2 0.958 4.920 3.960 0.003 0.000 0.296 232 G HA3 0.958 4.920 3.960 0.003 0.000 0.296 232 G C -0.385 174.607 174.900 0.153 0.000 1.362 232 G CA -0.179 44.977 45.100 0.092 0.000 0.809 232 G HN 1.927 nan 8.290 nan 0.000 0.522 233 G N -1.658 107.175 108.800 0.054 0.000 2.323 233 G HA2 0.558 4.519 3.960 0.003 0.000 0.291 233 G HA3 0.558 4.519 3.960 0.003 0.000 0.291 233 G C -1.379 173.519 174.900 -0.004 0.000 1.278 233 G CA 0.211 45.313 45.100 0.003 0.000 0.860 233 G HN 1.298 nan 8.290 nan 0.000 0.504 234 S N -0.257 115.446 115.700 0.005 0.000 2.538 234 S HA 0.681 5.152 4.470 0.003 0.000 0.288 234 S C -0.478 174.156 174.600 0.056 0.000 1.108 234 S CA -0.490 57.731 58.200 0.036 0.000 0.971 234 S CB 1.698 64.936 63.200 0.063 0.000 1.041 234 S HN 0.789 nan 8.310 nan 0.000 0.483 235 M N 4.637 124.269 119.600 0.054 0.000 2.114 235 M HA 0.501 4.982 4.480 0.003 0.000 0.332 235 M C -1.735 174.635 176.300 0.117 0.000 1.014 235 M CA -0.668 54.676 55.300 0.074 0.000 0.956 235 M CB 0.288 32.895 32.600 0.012 0.000 1.551 235 M HN 0.456 nan 8.290 nan 0.000 0.427 236 I N 7.142 127.814 120.570 0.169 0.000 2.307 236 I HA 0.316 4.487 4.170 0.003 0.000 0.289 236 I C -0.189 176.059 176.117 0.218 0.000 1.021 236 I CA -0.414 60.995 61.300 0.181 0.000 1.224 236 I CB 0.498 38.624 38.000 0.210 0.000 1.376 236 I HN 0.740 nan 8.210 nan 0.000 0.470 237 I N 5.270 125.964 120.570 0.208 0.000 2.342 237 I HA 0.365 4.537 4.170 0.003 0.000 0.291 237 I C 1.217 177.480 176.117 0.244 0.000 1.010 237 I CA 0.053 61.521 61.300 0.280 0.000 1.308 237 I CB 1.204 39.345 38.000 0.236 0.000 1.400 237 I HN 0.870 nan 8.210 nan 0.000 0.488 238 G N 4.041 113.026 108.800 0.308 0.000 2.157 238 G HA2 -0.095 3.867 3.960 0.003 0.000 0.239 238 G HA3 -0.095 3.867 3.960 0.003 0.000 0.239 238 G C 0.215 175.217 174.900 0.171 0.000 0.982 238 G CA -0.183 45.052 45.100 0.225 0.000 0.650 238 G HN 1.188 nan 8.290 nan 0.000 0.527 239 G N -1.296 107.605 108.800 0.168 0.000 2.489 239 G HA2 0.611 4.572 3.960 0.003 0.000 0.305 239 G HA3 0.611 4.572 3.960 0.003 0.000 0.305 239 G C -1.546 173.430 174.900 0.127 0.000 1.311 239 G CA -0.420 44.758 45.100 0.131 0.000 0.813 239 G HN 0.762 nan 8.290 nan 0.000 0.480 240 I N 0.811 121.450 120.570 0.114 0.000 2.465 240 I HA 0.335 4.507 4.170 0.003 0.000 0.291 240 I C -1.373 174.791 176.117 0.078 0.000 1.014 240 I CA -0.669 60.711 61.300 0.133 0.000 1.093 240 I CB 2.289 40.311 38.000 0.038 0.000 1.267 240 I HN 0.336 nan 8.210 nan 0.000 0.431 241 D N 4.674 125.153 120.400 0.131 0.000 2.427 241 D HA 0.225 4.867 4.640 0.003 0.000 0.226 241 D C 0.756 176.987 176.300 -0.114 0.000 1.076 241 D CA -0.214 53.795 54.000 0.015 0.000 0.849 241 D CB 0.793 41.607 40.800 0.023 0.000 1.052 241 D HN 0.449 nan 8.370 nan 0.000 0.515 242 H N 0.795 119.852 119.070 -0.022 0.000 2.491 242 H HA -0.085 4.472 4.556 0.002 0.000 0.290 242 H C 2.033 177.121 175.328 -0.401 0.000 1.050 242 H CA 1.511 57.404 56.048 -0.259 0.000 1.309 242 H CB 0.369 30.003 29.762 -0.214 0.000 1.392 242 H HN 0.350 nan 8.280 nan 0.000 0.554 243 S N 0.111 115.734 115.700 -0.128 0.000 2.555 243 S HA -0.036 4.436 4.470 0.003 0.000 0.230 243 S C 1.572 176.061 174.600 -0.184 0.000 0.978 243 S CA 0.549 58.664 58.200 -0.142 0.000 0.934 243 S CB -0.200 62.955 63.200 -0.076 0.000 0.766 243 S HN 0.393 nan 8.310 nan 0.000 0.533 244 L N 0.088 121.146 121.223 -0.275 0.000 2.585 244 L HA 0.355 4.697 4.340 0.003 0.000 0.226 244 L C 0.306 177.027 176.870 -0.249 0.000 1.113 244 L CA -0.262 54.387 54.840 -0.319 0.000 0.876 244 L CB -0.150 41.574 42.059 -0.559 0.000 1.072 244 L HN 0.576 nan 8.230 nan 0.000 0.468 245 Y N -2.135 117.969 120.300 -0.327 0.000 2.615 245 Y HA 0.682 5.233 4.550 0.002 0.000 0.341 245 Y C -0.319 175.543 175.900 -0.063 0.000 1.089 245 Y CA -1.448 56.560 58.100 -0.153 0.000 1.049 245 Y CB 0.955 39.357 38.460 -0.097 0.000 1.296 245 Y HN -0.088 nan 8.280 nan 0.000 0.470 246 T N -0.919 113.691 114.554 0.093 0.000 2.930 246 T HA 0.791 5.142 4.350 0.003 0.000 0.290 246 T C 0.456 175.248 174.700 0.153 0.000 1.052 246 T CA -0.256 61.846 62.100 0.002 0.000 1.017 246 T CB 1.069 69.913 68.868 -0.039 0.000 1.137 246 T HN 2.246 nan 8.240 nan 0.000 0.511 247 G N 1.341 110.191 108.800 0.084 0.000 2.601 247 G HA2 -0.101 3.860 3.960 0.003 0.000 0.252 247 G HA3 -0.101 3.860 3.960 0.003 0.000 0.252 247 G C -0.134 174.891 174.900 0.209 0.000 1.294 247 G CA -0.204 44.972 45.100 0.127 0.000 0.912 247 G HN 1.210 nan 8.290 nan 0.000 0.574 248 S N -0.633 115.165 115.700 0.163 0.000 2.617 248 S HA 0.596 5.067 4.470 0.003 0.000 0.283 248 S C -0.054 174.524 174.600 -0.037 0.000 1.189 248 S CA -0.528 57.697 58.200 0.042 0.000 1.036 248 S CB 1.587 64.710 63.200 -0.127 0.000 1.014 248 S HN 0.794 nan 8.310 nan 0.000 0.522 249 L N 2.748 123.837 121.223 -0.224 0.000 2.265 249 L HA 0.460 4.802 4.340 0.003 0.000 0.288 249 L C -1.431 175.042 176.870 -0.661 0.000 1.058 249 L CA -0.297 54.276 54.840 -0.445 0.000 0.809 249 L CB -0.031 41.721 42.059 -0.511 0.000 1.179 249 L HN 0.652 nan 8.230 nan 0.000 0.429 250 W N 4.755 125.656 121.300 -0.664 0.000 2.478 250 W HA 0.469 5.131 4.660 0.003 0.000 0.318 250 W C -0.844 175.091 176.519 -0.972 0.000 1.062 250 W CA -0.120 56.683 57.345 -0.903 0.000 1.210 250 W CB 0.989 29.561 29.460 -1.481 0.000 1.325 250 W HN 0.352 nan 8.180 nan 0.000 0.496 251 Y N 1.598 121.766 120.300 -0.219 0.000 2.377 251 Y HA 0.508 5.059 4.550 0.002 0.000 0.339 251 Y C 0.536 176.635 175.900 0.333 0.000 1.011 251 Y CA -0.760 57.358 58.100 0.031 0.000 1.093 251 Y CB 2.208 40.657 38.460 -0.019 0.000 1.201 251 Y HN 0.155 nan 8.280 nan 0.000 0.455 252 T N 4.807 119.704 114.554 0.572 0.000 2.856 252 T HA 0.500 4.851 4.350 0.003 0.000 0.283 252 T C -2.889 171.993 174.700 0.304 0.000 1.008 252 T CA -2.689 59.696 62.100 0.476 0.000 0.997 252 T CB 1.141 70.256 68.868 0.412 0.000 0.992 252 T HN 0.227 nan 8.240 nan 0.000 0.454 253 P HA 0.281 nan 4.420 nan 0.000 0.271 253 P C -0.505 176.903 177.300 0.181 0.000 1.216 253 P CA -0.190 63.014 63.100 0.174 0.000 0.776 253 P CB 0.266 32.050 31.700 0.140 0.000 0.881 254 I N 3.535 124.213 120.570 0.181 0.000 2.421 254 I HA 0.134 4.305 4.170 0.003 0.000 0.291 254 I C 1.920 178.136 176.117 0.165 0.000 1.089 254 I CA 0.045 61.473 61.300 0.214 0.000 1.354 254 I CB 0.570 38.728 38.000 0.264 0.000 1.413 254 I HN 0.413 nan 8.210 nan 0.000 0.513 255 R N 6.186 126.794 120.500 0.180 0.000 2.075 255 R HA 0.057 4.398 4.340 0.003 0.000 0.232 255 R C 0.784 177.151 176.300 0.112 0.000 1.126 255 R CA 1.195 57.381 56.100 0.143 0.000 0.963 255 R CB 0.263 30.661 30.300 0.164 0.000 0.858 255 R HN 0.625 nan 8.270 nan 0.000 0.435 256 R N 0.057 120.657 120.500 0.168 0.000 2.584 256 R HA 0.143 4.484 4.340 0.003 0.000 0.276 256 R C -1.461 174.933 176.300 0.156 0.000 1.046 256 R CA -0.525 55.625 56.100 0.083 0.000 0.906 256 R CB 1.673 31.958 30.300 -0.025 0.000 1.215 256 R HN 0.127 nan 8.270 nan 0.000 0.449 257 E N 4.908 125.041 120.200 -0.112 0.000 1.856 257 E HA 0.085 4.436 4.350 0.003 0.000 0.263 257 E C -0.244 176.279 176.600 -0.129 0.000 1.137 257 E CA -0.065 56.029 56.400 -0.510 0.000 1.007 257 E CB 0.274 29.375 29.700 -0.998 0.000 1.117 257 E HN 0.497 nan 8.360 nan 0.000 0.438 258 W N 1.421 122.662 121.300 -0.099 0.000 4.714 258 W HA 0.184 4.845 4.660 0.002 0.000 0.177 258 W C -0.135 176.354 176.519 -0.050 0.000 2.961 258 W CA -0.284 57.040 57.345 -0.036 0.000 1.926 258 W CB -0.703 28.714 29.460 -0.072 0.000 1.627 258 W HN 0.027 nan 8.180 nan 0.000 0.726 259 Y N 0.811 120.889 120.300 -0.369 0.000 2.258 259 Y HA 0.207 4.759 4.550 0.003 0.000 0.345 259 Y C 0.064 175.908 175.900 -0.093 0.000 1.303 259 Y CA -0.136 57.761 58.100 -0.339 0.000 1.537 259 Y CB -0.084 38.028 38.460 -0.580 0.000 1.383 259 Y HN -0.159 nan 8.280 nan 0.000 0.606 260 Y N 0.893 121.400 120.300 0.345 0.000 2.568 260 Y HA 0.086 4.637 4.550 0.002 0.000 0.338 260 Y C 0.458 176.516 175.900 0.263 0.000 1.245 260 Y CA -0.251 58.065 58.100 0.360 0.000 1.667 260 Y CB -0.355 38.336 38.460 0.384 0.000 1.568 260 Y HN 0.421 nan 8.280 nan 0.000 0.471 261 E N 2.988 123.404 120.200 0.361 0.000 2.259 261 E HA 0.447 4.799 4.350 0.003 0.000 0.281 261 E C -0.723 176.034 176.600 0.261 0.000 1.027 261 E CA -0.540 56.036 56.400 0.293 0.000 0.838 261 E CB 0.855 30.812 29.700 0.429 0.000 1.066 261 E HN 0.431 nan 8.360 nan 0.000 0.401 262 V N 1.613 121.643 119.914 0.194 0.000 3.164 262 V HA 0.610 4.732 4.120 0.003 0.000 0.313 262 V C -0.709 175.456 176.094 0.117 0.000 1.188 262 V CA -1.038 61.357 62.300 0.157 0.000 1.058 262 V CB 1.858 33.764 31.823 0.139 0.000 1.110 262 V HN 0.519 nan 8.190 nan 0.000 0.453 263 I N 1.851 122.472 120.570 0.084 0.000 2.418 263 I HA 0.509 4.680 4.170 0.003 0.000 0.287 263 I C -0.461 175.665 176.117 0.014 0.000 1.008 263 I CA -0.511 60.832 61.300 0.072 0.000 1.104 263 I CB 1.484 39.536 38.000 0.087 0.000 1.264 263 I HN 0.593 nan 8.210 nan 0.000 0.438 264 I N 6.432 127.016 120.570 0.024 0.000 2.342 264 I HA 0.167 4.339 4.170 0.003 0.000 0.291 264 I C 1.237 177.389 176.117 0.059 0.000 1.010 264 I CA -0.252 61.029 61.300 -0.032 0.000 1.308 264 I CB 1.698 39.656 38.000 -0.071 0.000 1.400 264 I HN 0.496 nan 8.210 nan 0.000 0.488 265 V N 2.724 122.640 119.914 0.003 0.000 3.621 265 V HA 0.396 4.517 4.120 0.003 0.000 0.263 265 V C 0.589 176.712 176.094 0.049 0.000 1.272 265 V CA 0.125 62.463 62.300 0.062 0.000 1.080 265 V CB -0.045 31.784 31.823 0.011 0.000 0.816 265 V HN 0.850 nan 8.190 nan 0.000 0.451 266 R N -0.389 120.031 120.500 -0.133 0.000 2.604 266 R HA 0.680 5.022 4.340 0.003 0.000 0.261 266 R C -2.417 173.650 176.300 -0.388 0.000 1.080 266 R CA -0.373 55.562 56.100 -0.275 0.000 0.917 266 R CB 2.677 32.626 30.300 -0.585 0.000 1.252 266 R HN 0.072 nan 8.270 nan 0.000 0.456 267 V N 2.958 122.590 119.914 -0.470 0.000 2.577 267 V HA 0.455 4.577 4.120 0.003 0.000 0.303 267 V C -0.784 175.228 176.094 -0.137 0.000 1.042 267 V CA -0.736 61.362 62.300 -0.338 0.000 0.872 267 V CB 1.937 33.436 31.823 -0.540 0.000 0.998 267 V HN 0.778 nan 8.190 nan 0.000 0.423 268 E N 4.473 124.648 120.200 -0.042 0.000 2.238 268 E HA 0.608 4.959 4.350 0.003 0.000 0.267 268 E C -1.413 175.181 176.600 -0.010 0.000 0.887 268 E CA -0.861 55.532 56.400 -0.012 0.000 0.769 268 E CB 2.663 32.389 29.700 0.043 0.000 1.187 268 E HN 0.384 nan 8.360 nan 0.000 0.416 269 I N 2.934 123.504 120.570 -0.001 0.000 2.382 269 I HA 0.182 4.354 4.170 0.003 0.000 0.286 269 I C -0.013 176.126 176.117 0.036 0.000 1.002 269 I CA -0.784 60.527 61.300 0.019 0.000 1.135 269 I CB 0.806 38.811 38.000 0.009 0.000 1.288 269 I HN 0.583 nan 8.210 nan 0.000 0.448 270 N N 5.207 123.944 118.700 0.061 0.000 2.699 270 N HA -0.221 4.520 4.740 0.003 0.000 0.256 270 N C 1.234 176.768 175.510 0.039 0.000 0.993 270 N CA 1.355 54.441 53.050 0.061 0.000 0.759 270 N CB -0.660 37.866 38.487 0.064 0.000 0.906 270 N HN 1.119 nan 8.380 nan 0.000 0.541 271 G N -1.677 107.144 108.800 0.034 0.000 2.234 271 G HA2 -0.333 3.629 3.960 0.003 0.000 0.260 271 G HA3 -0.333 3.629 3.960 0.003 0.000 0.260 271 G C -0.175 174.731 174.900 0.010 0.000 0.987 271 G CA 0.456 45.572 45.100 0.028 0.000 0.625 271 G HN 0.463 nan 8.290 nan 0.000 0.532 272 Q N 1.306 121.110 119.800 0.006 0.000 2.322 272 Q HA 0.378 4.720 4.340 0.003 0.000 0.256 272 Q C -0.242 175.748 176.000 -0.017 0.000 0.960 272 Q CA -0.466 55.334 55.803 -0.006 0.000 0.934 272 Q CB 1.481 30.216 28.738 -0.004 0.000 1.200 272 Q HN 0.466 nan 8.270 nan 0.000 0.435 273 D N 2.232 122.613 120.400 -0.032 0.000 2.488 273 D HA -0.068 4.574 4.640 0.003 0.000 0.238 273 D C 0.859 177.155 176.300 -0.007 0.000 1.138 273 D CA 0.210 54.185 54.000 -0.041 0.000 0.873 273 D CB 0.841 41.605 40.800 -0.059 0.000 1.183 273 D HN 0.501 nan 8.370 nan 0.000 0.458 274 L N 2.936 124.173 121.223 0.023 0.000 2.465 274 L HA -0.037 4.304 4.340 0.003 0.000 0.224 274 L C 0.848 177.753 176.870 0.058 0.000 1.145 274 L CA 0.363 55.237 54.840 0.057 0.000 0.834 274 L CB -0.454 41.680 42.059 0.125 0.000 0.944 274 L HN 0.604 nan 8.230 nan 0.000 0.451 275 K N 0.952 121.384 120.400 0.053 0.000 4.387 275 K HA -0.181 4.141 4.320 0.003 0.000 0.290 275 K C -0.409 176.188 176.600 -0.004 0.000 0.936 275 K CA 0.613 56.909 56.287 0.015 0.000 0.890 275 K CB -1.012 31.484 32.500 -0.006 0.000 1.617 275 K HN 0.259 nan 8.250 nan 0.000 0.437 276 M N 0.923 120.508 119.600 -0.024 0.000 2.484 276 M HA 0.170 4.652 4.480 0.003 0.000 0.289 276 M C -0.757 175.407 176.300 -0.227 0.000 1.206 276 M CA -0.827 54.386 55.300 -0.144 0.000 0.892 276 M CB 1.739 34.200 32.600 -0.233 0.000 1.712 276 M HN 0.201 nan 8.290 nan 0.000 0.462 277 D N 2.077 122.357 120.400 -0.201 0.000 2.531 277 D HA -0.029 4.613 4.640 0.003 0.000 0.239 277 D C 1.143 177.256 176.300 -0.312 0.000 1.144 277 D CA 0.121 54.014 54.000 -0.179 0.000 0.869 277 D CB 0.948 41.675 40.800 -0.121 0.000 1.160 277 D HN 0.883 nan 8.370 nan 0.000 0.484 278 c N 3.687 122.164 118.600 -0.204 0.000 2.449 278 c HA 0.066 4.637 4.570 0.003 0.000 0.283 278 c C 2.019 176.049 174.090 -0.100 0.000 1.453 278 c CA -0.199 56.018 56.329 -0.186 0.000 1.779 278 c CB -0.626 41.926 42.510 0.070 0.000 1.779 278 c HN 0.593 nan 8.230 nan 0.000 0.546 279 K N 0.979 121.349 120.400 -0.050 0.000 2.211 279 K HA -0.078 4.243 4.320 0.003 0.000 0.203 279 K C 2.075 178.729 176.600 0.089 0.000 1.050 279 K CA 1.264 57.601 56.287 0.084 0.000 0.945 279 K CB -0.138 32.435 32.500 0.121 0.000 0.732 279 K HN 0.553 nan 8.250 nan 0.000 0.451 280 E N 0.232 120.367 120.200 -0.108 0.000 2.153 280 E HA -0.179 4.173 4.350 0.003 0.000 0.194 280 E C 1.713 178.306 176.600 -0.012 0.000 0.988 280 E CA 1.273 57.611 56.400 -0.103 0.000 0.811 280 E CB -0.208 29.345 29.700 -0.246 0.000 0.746 280 E HN 0.551 nan 8.360 nan 0.000 0.466 281 Y N 0.644 120.985 120.300 0.070 0.000 2.439 281 Y HA -0.022 4.529 4.550 0.003 0.000 0.292 281 Y C 1.433 177.360 175.900 0.044 0.000 1.130 281 Y CA 0.316 58.442 58.100 0.043 0.000 1.254 281 Y CB 0.209 38.678 38.460 0.015 0.000 1.000 281 Y HN 0.013 nan 8.280 nan 0.000 0.554 282 N N -0.954 117.868 118.700 0.202 0.000 2.291 282 N HA -0.005 4.737 4.740 0.003 0.000 0.244 282 N C -1.066 174.496 175.510 0.087 0.000 1.216 282 N CA -0.139 52.999 53.050 0.147 0.000 0.879 282 N CB 0.208 38.803 38.487 0.181 0.000 1.167 282 N HN 0.288 nan 8.380 nan 0.000 0.515 283 Y N 2.922 123.147 120.300 -0.124 0.000 2.404 283 Y HA 0.090 4.641 4.550 0.003 0.000 0.344 283 Y C 0.721 176.445 175.900 -0.295 0.000 0.995 283 Y CA -0.344 57.484 58.100 -0.455 0.000 1.201 283 Y CB 0.626 38.798 38.460 -0.480 0.000 1.151 283 Y HN 0.015 nan 8.280 nan 0.000 0.517 284 D N 4.371 124.241 120.400 -0.883 0.000 2.398 284 D HA 0.087 4.728 4.640 0.003 0.000 0.210 284 D C -0.618 175.618 176.300 -0.107 0.000 1.094 284 D CA -0.019 53.604 54.000 -0.629 0.000 0.839 284 D CB 0.166 40.641 40.800 -0.543 0.000 0.963 284 D HN 0.650 nan 8.370 nan 0.000 0.506 285 K N -1.840 118.499 120.400 -0.101 0.000 2.607 285 K HA 0.572 4.894 4.320 0.003 0.000 0.287 285 K C -1.596 174.981 176.600 -0.038 0.000 0.996 285 K CA -0.816 55.492 56.287 0.035 0.000 0.876 285 K CB 1.222 33.774 32.500 0.087 0.000 1.496 285 K HN -0.181 nan 8.250 nan 0.000 0.415 286 S N 1.124 116.834 115.700 0.015 0.000 2.532 286 S HA 0.673 5.144 4.470 0.003 0.000 0.299 286 S C -0.532 174.067 174.600 -0.002 0.000 1.105 286 S CA -0.859 57.336 58.200 -0.009 0.000 1.018 286 S CB 0.659 63.879 63.200 0.033 0.000 1.021 286 S HN 0.593 nan 8.310 nan 0.000 0.483 287 I N -0.794 119.752 120.570 -0.039 0.000 2.934 287 I HA 0.797 4.969 4.170 0.003 0.000 0.306 287 I C -1.359 174.812 176.117 0.090 0.000 1.110 287 I CA -1.262 60.049 61.300 0.018 0.000 1.019 287 I CB 1.883 39.808 38.000 -0.126 0.000 1.227 287 I HN 0.268 nan 8.210 nan 0.000 0.434 288 V N 2.790 122.826 119.914 0.205 0.000 2.347 288 V HA 0.420 4.541 4.120 0.003 0.000 0.280 288 V C -0.958 175.300 176.094 0.275 0.000 1.021 288 V CA 0.069 62.509 62.300 0.233 0.000 0.847 288 V CB 0.931 32.899 31.823 0.242 0.000 0.990 288 V HN 0.756 nan 8.190 nan 0.000 0.444 289 D N 2.930 123.441 120.400 0.185 0.000 2.402 289 D HA 0.214 4.855 4.640 0.003 0.000 0.252 289 D C 1.018 177.378 176.300 0.101 0.000 1.294 289 D CA -0.058 54.028 54.000 0.142 0.000 0.948 289 D CB 1.916 42.769 40.800 0.088 0.000 1.202 289 D HN 0.461 nan 8.370 nan 0.000 0.561 290 S N 1.300 117.047 115.700 0.078 0.000 2.481 290 S HA 0.021 4.493 4.470 0.003 0.000 0.231 290 S C 1.787 176.407 174.600 0.034 0.000 0.996 290 S CA 0.676 58.904 58.200 0.047 0.000 0.942 290 S CB 0.119 63.310 63.200 -0.015 0.000 0.768 290 S HN 0.391 nan 8.310 nan 0.000 0.520 291 G N 0.363 109.165 108.800 0.003 0.000 2.985 291 G HA2 0.272 4.234 3.960 0.003 0.000 0.209 291 G HA3 0.272 4.234 3.960 0.003 0.000 0.209 291 G C 0.188 175.070 174.900 -0.029 0.000 1.165 291 G CA 0.019 45.090 45.100 -0.049 0.000 0.776 291 G HN 0.476 nan 8.290 nan 0.000 0.541 292 T N -0.082 114.481 114.554 0.015 0.000 2.859 292 T HA 0.402 4.753 4.350 0.003 0.000 0.281 292 T C 1.212 175.939 174.700 0.044 0.000 1.005 292 T CA -0.337 61.776 62.100 0.020 0.000 1.025 292 T CB 2.027 70.906 68.868 0.018 0.000 0.977 292 T HN -0.054 nan 8.240 nan 0.000 0.458 293 T N 2.679 117.257 114.554 0.041 0.000 2.814 293 T HA 0.041 4.392 4.350 0.003 0.000 0.254 293 T C 1.042 175.773 174.700 0.051 0.000 1.037 293 T CA 0.647 62.781 62.100 0.058 0.000 1.143 293 T CB -0.065 68.832 68.868 0.048 0.000 0.866 293 T HN 0.383 nan 8.240 nan 0.000 0.431 294 N N 1.331 120.045 118.700 0.023 0.000 2.445 294 N HA 0.327 5.069 4.740 0.003 0.000 0.264 294 N C -0.698 174.814 175.510 0.004 0.000 1.227 294 N CA -0.658 52.392 53.050 0.001 0.000 0.963 294 N CB 0.254 38.721 38.487 -0.032 0.000 1.188 294 N HN 0.093 nan 8.380 nan 0.000 0.491 295 L N 1.335 122.551 121.223 -0.011 0.000 2.369 295 L HA 0.243 4.584 4.340 0.003 0.000 0.279 295 L C -0.218 176.638 176.870 -0.023 0.000 1.108 295 L CA 0.192 55.025 54.840 -0.013 0.000 0.852 295 L CB -0.158 41.888 42.059 -0.022 0.000 1.169 295 L HN 0.353 nan 8.230 nan 0.000 0.452 296 R N 6.192 126.680 120.500 -0.020 0.000 2.393 296 R HA 0.668 5.010 4.340 0.003 0.000 0.310 296 R C -1.222 175.076 176.300 -0.004 0.000 0.968 296 R CA -0.748 55.334 56.100 -0.029 0.000 0.867 296 R CB 1.376 31.643 30.300 -0.055 0.000 1.124 296 R HN 0.610 nan 8.270 nan 0.000 0.450 297 L N 3.715 124.962 121.223 0.040 0.000 2.354 297 L HA 0.515 4.856 4.340 0.003 0.000 0.269 297 L C -2.313 174.609 176.870 0.087 0.000 1.005 297 L CA -2.777 52.120 54.840 0.094 0.000 0.819 297 L CB 2.260 44.435 42.059 0.194 0.000 1.311 297 L HN 0.267 nan 8.230 nan 0.000 0.423 298 P HA -0.035 nan 4.420 nan 0.000 0.265 298 P C 0.265 177.660 177.300 0.158 0.000 1.187 298 P CA -0.001 63.164 63.100 0.108 0.000 0.766 298 P CB 0.651 32.446 31.700 0.160 0.000 0.820 299 K N 4.103 124.583 120.400 0.134 0.000 2.077 299 K HA -0.288 4.033 4.320 0.003 0.000 0.213 299 K C 1.780 178.497 176.600 0.196 0.000 1.051 299 K CA 2.075 58.455 56.287 0.154 0.000 0.929 299 K CB -0.173 32.391 32.500 0.105 0.000 0.715 299 K HN 0.283 nan 8.250 nan 0.000 0.451 300 K N 0.188 120.670 120.400 0.135 0.000 2.097 300 K HA -0.103 4.219 4.320 0.003 0.000 0.206 300 K C 1.835 178.500 176.600 0.108 0.000 1.049 300 K CA 1.398 57.741 56.287 0.093 0.000 0.933 300 K CB 0.133 32.654 32.500 0.034 0.000 0.717 300 K HN 0.073 nan 8.250 nan 0.000 0.442 301 V N 1.022 121.025 119.914 0.149 0.000 2.453 301 V HA -0.177 3.944 4.120 0.003 0.000 0.247 301 V C 1.996 178.188 176.094 0.163 0.000 1.048 301 V CA 1.510 63.915 62.300 0.174 0.000 1.049 301 V CB -0.608 31.361 31.823 0.244 0.000 0.672 301 V HN 0.318 nan 8.190 nan 0.000 0.457 302 F N 1.556 121.545 119.950 0.065 0.000 2.102 302 F HA -0.165 4.364 4.527 0.003 0.000 0.298 302 F C 2.490 178.325 175.800 0.058 0.000 1.105 302 F CA 1.904 59.941 58.000 0.062 0.000 1.239 302 F CB -0.171 38.866 39.000 0.062 0.000 0.991 302 F HN 0.103 nan 8.300 nan 0.000 0.474 303 E N 0.679 120.931 120.200 0.086 0.000 2.110 303 E HA -0.196 4.156 4.350 0.003 0.000 0.193 303 E C 2.402 178.925 176.600 -0.128 0.000 0.988 303 E CA 1.233 57.607 56.400 -0.043 0.000 0.804 303 E CB -0.905 28.842 29.700 0.078 0.000 0.745 303 E HN 0.524 nan 8.360 nan 0.000 0.458 304 A N 1.301 124.085 122.820 -0.060 0.000 1.929 304 A HA 0.016 4.337 4.320 0.003 0.000 0.216 304 A C 2.398 179.923 177.584 -0.099 0.000 1.176 304 A CA 1.744 53.746 52.037 -0.058 0.000 0.628 304 A CB -0.431 18.571 19.000 0.002 0.000 0.816 304 A HN 0.257 nan 8.150 nan 0.000 0.444 305 A N -0.488 122.261 122.820 -0.118 0.000 1.898 305 A HA 0.025 4.347 4.320 0.003 0.000 0.216 305 A C 2.204 179.666 177.584 -0.202 0.000 1.181 305 A CA 1.703 53.663 52.037 -0.129 0.000 0.620 305 A CB -0.897 18.040 19.000 -0.104 0.000 0.819 305 A HN 0.359 nan 8.150 nan 0.000 0.442 306 V N 0.564 120.259 119.914 -0.365 0.000 2.343 306 V HA -0.279 3.843 4.120 0.003 0.000 0.247 306 V C 2.550 178.363 176.094 -0.468 0.000 1.051 306 V CA 2.366 64.386 62.300 -0.466 0.000 1.036 306 V CB -0.691 30.751 31.823 -0.635 0.000 0.654 306 V HN 0.733 nan 8.190 nan 0.000 0.451 307 K N -0.074 120.127 120.400 -0.332 0.000 2.103 307 K HA -0.226 4.096 4.320 0.003 0.000 0.207 307 K C 2.400 178.876 176.600 -0.205 0.000 1.048 307 K CA 1.970 58.102 56.287 -0.259 0.000 0.930 307 K CB -0.270 32.131 32.500 -0.165 0.000 0.716 307 K HN 0.408 nan 8.250 nan 0.000 0.444 308 S N 0.129 115.735 115.700 -0.156 0.000 2.414 308 S HA 0.030 4.501 4.470 0.003 0.000 0.227 308 S C 1.841 176.400 174.600 -0.067 0.000 1.022 308 S CA 0.538 58.683 58.200 -0.091 0.000 0.958 308 S CB -0.133 63.033 63.200 -0.056 0.000 0.797 308 S HN 0.356 nan 8.310 nan 0.000 0.493 309 I N 1.038 121.557 120.570 -0.085 0.000 2.353 309 I HA -0.119 4.053 4.170 0.003 0.000 0.248 309 I C 2.475 178.589 176.117 -0.005 0.000 1.119 309 I CA 0.978 62.301 61.300 0.039 0.000 1.417 309 I CB -0.220 37.873 38.000 0.156 0.000 1.078 309 I HN 0.223 nan 8.210 nan 0.000 0.421 310 K N 1.041 121.259 120.400 -0.304 0.000 2.032 310 K HA -0.172 4.150 4.320 0.003 0.000 0.209 310 K C 2.291 178.841 176.600 -0.082 0.000 1.048 310 K CA 1.635 57.760 56.287 -0.271 0.000 0.927 310 K CB -0.281 31.925 32.500 -0.490 0.000 0.712 310 K HN 0.308 nan 8.250 nan 0.000 0.441 311 A N 1.349 124.111 122.820 -0.096 0.000 1.902 311 A HA -0.129 4.192 4.320 0.003 0.000 0.217 311 A C 2.347 179.915 177.584 -0.027 0.000 1.181 311 A CA 1.903 53.906 52.037 -0.058 0.000 0.623 311 A CB -0.711 18.254 19.000 -0.059 0.000 0.818 311 A HN 0.352 nan 8.150 nan 0.000 0.443 312 A N 0.036 122.854 122.820 -0.003 0.000 1.969 312 A HA -0.013 4.308 4.320 0.003 0.000 0.218 312 A C 2.182 179.759 177.584 -0.011 0.000 1.169 312 A CA 1.981 54.027 52.037 0.014 0.000 0.635 312 A CB -0.654 18.384 19.000 0.062 0.000 0.810 312 A HN 1.048 nan 8.150 nan 0.000 0.445 313 S N -0.141 115.555 115.700 -0.006 0.000 2.582 313 S HA 0.091 4.563 4.470 0.003 0.000 0.234 313 S C 1.293 175.861 174.600 -0.053 0.000 0.961 313 S CA 0.583 58.728 58.200 -0.092 0.000 0.953 313 S CB -0.436 62.684 63.200 -0.133 0.000 0.800 313 S HN 0.726 nan 8.310 nan 0.000 0.471 314 S N 0.544 116.218 115.700 -0.042 0.000 2.547 314 S HA -0.099 4.373 4.470 0.003 0.000 0.235 314 S C 1.605 176.153 174.600 -0.086 0.000 0.980 314 S CA 1.153 59.322 58.200 -0.052 0.000 0.941 314 S CB -1.004 62.168 63.200 -0.046 0.000 0.763 314 S HN 0.532 nan 8.310 nan 0.000 0.532 315 T N 1.264 115.762 114.554 -0.094 0.000 3.007 315 T HA 0.052 4.404 4.350 0.003 0.000 0.270 315 T C 0.252 174.874 174.700 -0.130 0.000 1.107 315 T CA 0.726 62.768 62.100 -0.096 0.000 1.118 315 T CB -0.227 68.590 68.868 -0.085 0.000 0.889 315 T HN 0.661 nan 8.240 nan 0.000 0.506 316 E N 0.742 120.822 120.200 -0.200 0.000 2.288 316 E HA 0.421 4.772 4.350 0.003 0.000 0.268 316 E C -1.056 175.168 176.600 -0.627 0.000 0.885 316 E CA -0.992 55.187 56.400 -0.368 0.000 0.767 316 E CB 1.519 31.015 29.700 -0.340 0.000 1.220 316 E HN -0.051 nan 8.360 nan 0.000 0.427 317 K N 2.365 122.389 120.400 -0.627 0.000 2.274 317 K HA 0.463 4.784 4.320 0.003 0.000 0.262 317 K C -0.995 175.256 176.600 -0.581 0.000 0.961 317 K CA -0.405 55.605 56.287 -0.462 0.000 0.833 317 K CB 0.924 33.315 32.500 -0.182 0.000 1.102 317 K HN 0.374 nan 8.250 nan 0.000 0.436 318 F N 2.886 122.921 119.950 0.142 0.000 2.507 318 F HA 0.396 4.925 4.527 0.003 0.000 0.327 318 F C -1.475 174.402 175.800 0.128 0.000 1.068 318 F CA -2.188 55.813 58.000 0.000 0.000 0.965 318 F CB 0.893 39.721 39.000 -0.287 0.000 1.192 318 F HN 0.328 nan 8.300 nan 0.000 0.476 319 P HA 0.023 nan 4.420 nan 0.000 0.269 319 P C -0.046 177.451 177.300 0.328 0.000 1.209 319 P CA -0.025 63.206 63.100 0.217 0.000 0.776 319 P CB 0.894 32.675 31.700 0.134 0.000 0.876 320 D N 2.243 122.835 120.400 0.319 0.000 2.221 320 D HA -0.123 4.519 4.640 0.003 0.000 0.204 320 D C 2.058 178.550 176.300 0.319 0.000 0.982 320 D CA 1.713 55.943 54.000 0.384 0.000 0.857 320 D CB -0.536 40.411 40.800 0.246 0.000 0.934 320 D HN 0.625 nan 8.370 nan 0.000 0.475 321 G N 0.347 109.280 108.800 0.222 0.000 2.448 321 G HA2 -0.264 3.697 3.960 0.003 0.000 0.219 321 G HA3 -0.264 3.697 3.960 0.003 0.000 0.219 321 G C 1.396 176.390 174.900 0.157 0.000 1.127 321 G CA 0.173 45.375 45.100 0.170 0.000 0.766 321 G HN 0.268 nan 8.290 nan 0.000 0.552 322 F N 0.367 120.299 119.950 -0.030 0.000 2.146 322 F HA 0.008 4.536 4.527 0.003 0.000 0.298 322 F C 2.166 177.859 175.800 -0.178 0.000 1.096 322 F CA 1.030 58.910 58.000 -0.199 0.000 1.275 322 F CB -0.311 38.407 39.000 -0.470 0.000 1.008 322 F HN 0.220 nan 8.300 nan 0.000 0.480 323 W N 0.440 121.659 121.300 -0.135 0.000 2.465 323 W HA 0.011 4.672 4.660 0.002 0.000 0.268 323 W C 1.675 178.274 176.519 0.133 0.000 1.242 323 W CA 0.398 57.585 57.345 -0.264 0.000 1.248 323 W CB -0.352 29.058 29.460 -0.084 0.000 1.118 323 W HN -0.006 nan 8.180 nan 0.000 0.587 324 L N 0.209 121.613 121.223 0.302 0.000 2.592 324 L HA 0.316 4.658 4.340 0.003 0.000 0.227 324 L C 1.793 178.761 176.870 0.162 0.000 1.127 324 L CA 0.548 55.549 54.840 0.268 0.000 0.884 324 L CB -0.713 41.466 42.059 0.201 0.000 1.065 324 L HN 0.184 nan 8.230 nan 0.000 0.457 325 G N 0.614 109.479 108.800 0.108 0.000 2.160 325 G HA2 -0.296 3.666 3.960 0.003 0.000 0.251 325 G HA3 -0.296 3.666 3.960 0.003 0.000 0.251 325 G C 0.570 175.504 174.900 0.056 0.000 1.008 325 G CA 0.533 45.671 45.100 0.062 0.000 0.724 325 G HN 0.544 nan 8.290 nan 0.000 0.514 326 E N -0.910 119.330 120.200 0.067 0.000 2.476 326 E HA 0.191 4.543 4.350 0.003 0.000 0.199 326 E C 0.833 177.473 176.600 0.067 0.000 1.021 326 E CA 0.245 56.684 56.400 0.065 0.000 0.907 326 E CB 0.562 30.305 29.700 0.072 0.000 0.974 326 E HN 0.604 nan 8.360 nan 0.000 0.489 327 Q N 0.895 120.746 119.800 0.084 0.000 2.345 327 Q HA 0.339 4.681 4.340 0.003 0.000 0.275 327 Q C -1.351 174.729 176.000 0.134 0.000 1.063 327 Q CA -0.561 55.297 55.803 0.091 0.000 0.819 327 Q CB 1.580 30.375 28.738 0.096 0.000 1.356 327 Q HN 0.053 nan 8.270 nan 0.000 0.418 328 L N 2.103 123.372 121.223 0.077 0.000 2.436 328 L HA 0.479 4.821 4.340 0.003 0.000 0.265 328 L C -0.056 176.796 176.870 -0.029 0.000 1.168 328 L CA -0.643 54.237 54.840 0.067 0.000 0.815 328 L CB 1.257 43.316 42.059 -0.001 0.000 1.109 328 L HN 0.422 nan 8.230 nan 0.000 0.462 329 V N 1.987 121.821 119.914 -0.134 0.000 2.513 329 V HA 0.484 4.605 4.120 0.003 0.000 0.299 329 V C -0.647 175.145 176.094 -0.503 0.000 1.035 329 V CA -0.312 61.667 62.300 -0.535 0.000 0.889 329 V CB 1.506 32.645 31.823 -1.141 0.000 0.988 329 V HN 0.887 nan 8.190 nan 0.000 0.440 330 c N 6.283 124.508 118.600 -0.625 0.000 2.563 330 c HA 0.718 5.289 4.570 0.003 0.000 0.314 330 c C -0.797 172.964 174.090 -0.548 0.000 1.199 330 c CA -1.078 55.014 56.329 -0.396 0.000 1.564 330 c CB 1.390 43.777 42.510 -0.204 0.000 2.173 330 c HN 0.917 nan 8.230 nan 0.000 0.485 331 W N 0.941 122.248 121.300 0.013 0.000 2.864 331 W HA 0.425 5.087 4.660 0.002 0.000 0.343 331 W C -0.109 176.407 176.519 -0.006 0.000 1.109 331 W CA -0.497 56.847 57.345 -0.002 0.000 1.192 331 W CB 1.122 30.569 29.460 -0.022 0.000 1.426 331 W HN 0.744 nan 8.180 nan 0.000 0.529 332 Q N 1.726 121.657 119.800 0.218 0.000 2.310 332 Q HA 0.219 4.561 4.340 0.003 0.000 0.315 332 Q C 0.363 176.437 176.000 0.123 0.000 1.081 332 Q CA 0.241 56.118 55.803 0.123 0.000 0.981 332 Q CB 0.763 29.557 28.738 0.094 0.000 1.184 332 Q HN 0.451 nan 8.270 nan 0.000 0.389 333 A N 3.552 126.422 122.820 0.083 0.000 2.591 333 A HA 0.292 4.614 4.320 0.003 0.000 0.244 333 A C 1.259 178.888 177.584 0.075 0.000 1.031 333 A CA 0.825 52.907 52.037 0.075 0.000 0.767 333 A CB -0.821 18.207 19.000 0.047 0.000 0.942 333 A HN 1.525 nan 8.150 nan 0.000 0.514 334 G N 1.565 110.417 108.800 0.087 0.000 2.176 334 G HA2 -0.214 3.748 3.960 0.003 0.000 0.253 334 G HA3 -0.214 3.748 3.960 0.003 0.000 0.253 334 G C 0.718 175.643 174.900 0.041 0.000 0.979 334 G CA 1.202 46.347 45.100 0.076 0.000 0.641 334 G HN 2.237 nan 8.290 nan 0.000 0.530 335 T N -1.908 112.655 114.554 0.014 0.000 3.182 335 T HA 0.436 4.787 4.350 0.003 0.000 0.277 335 T C 0.718 175.244 174.700 -0.289 0.000 1.013 335 T CA 0.826 62.888 62.100 -0.063 0.000 0.900 335 T CB 0.445 69.316 68.868 0.006 0.000 1.098 335 T HN 0.352 nan 8.240 nan 0.000 0.543 336 T N 6.008 120.306 114.554 -0.428 0.000 2.831 336 T HA 0.177 4.528 4.350 0.003 0.000 0.291 336 T C -2.157 171.841 174.700 -1.169 0.000 0.981 336 T CA -0.517 60.927 62.100 -1.093 0.000 1.174 336 T CB 0.655 68.719 68.868 -1.341 0.000 0.929 336 T HN 0.238 nan 8.240 nan 0.000 0.532 337 P HA 0.120 nan 4.420 nan 0.000 0.220 337 P C 0.247 177.343 177.300 -0.339 0.000 1.806 337 P CA -0.358 62.382 63.100 -0.601 0.000 0.976 337 P CB -0.316 31.094 31.700 -0.483 0.000 1.952 338 W N 1.404 122.605 121.300 -0.165 0.000 2.308 338 W HA -0.183 4.478 4.660 0.003 0.000 0.301 338 W C 1.897 178.443 176.519 0.045 0.000 1.220 338 W CA 0.881 58.192 57.345 -0.057 0.000 1.240 338 W CB -1.383 28.029 29.460 -0.080 0.000 1.142 338 W HN 0.267 nan 8.180 nan 0.000 0.521 339 N N 0.584 119.395 118.700 0.184 0.000 2.453 339 N HA -0.099 4.642 4.740 0.003 0.000 0.183 339 N C 1.618 177.147 175.510 0.032 0.000 1.041 339 N CA 1.174 54.264 53.050 0.066 0.000 0.900 339 N CB -0.370 38.066 38.487 -0.085 0.000 0.961 339 N HN 0.319 nan 8.380 nan 0.000 0.443 340 I N -2.674 117.896 120.570 0.000 0.000 3.419 340 I HA 0.140 4.312 4.170 0.003 0.000 0.286 340 I C -0.439 175.587 176.117 -0.152 0.000 1.268 340 I CA 0.187 61.416 61.300 -0.117 0.000 1.414 340 I CB 0.006 37.865 38.000 -0.234 0.000 1.074 340 I HN -0.220 nan 8.210 nan 0.000 0.457 341 F N 3.627 123.664 119.950 0.146 0.000 2.399 341 F HA 0.565 5.093 4.527 0.003 0.000 0.334 341 F C -2.060 173.890 175.800 0.251 0.000 1.097 341 F CA -2.700 55.453 58.000 0.255 0.000 1.076 341 F CB 0.618 39.786 39.000 0.280 0.000 1.162 341 F HN -0.143 nan 8.300 nan 0.000 0.495 342 P HA 0.189 nan 4.420 nan 0.000 0.276 342 P C -0.853 176.675 177.300 0.379 0.000 1.244 342 P CA -0.329 62.965 63.100 0.323 0.000 0.801 342 P CB 1.394 33.237 31.700 0.239 0.000 1.006 343 V N -0.098 119.965 119.914 0.249 0.000 2.649 343 V HA 0.412 4.533 4.120 0.003 0.000 0.292 343 V C 0.187 176.386 176.094 0.175 0.000 1.055 343 V CA -0.454 61.984 62.300 0.231 0.000 1.023 343 V CB 0.099 32.009 31.823 0.145 0.000 0.992 343 V HN 0.277 nan 8.190 nan 0.000 0.480 344 I N 3.608 124.278 120.570 0.166 0.000 2.354 344 I HA 0.427 4.598 4.170 0.003 0.000 0.292 344 I C 0.159 176.274 176.117 -0.004 0.000 0.989 344 I CA -0.069 61.261 61.300 0.051 0.000 1.188 344 I CB 1.827 39.824 38.000 -0.006 0.000 1.342 344 I HN 0.700 nan 8.210 nan 0.000 0.457 345 S N 7.214 122.879 115.700 -0.059 0.000 2.456 345 S HA 0.589 5.060 4.470 0.003 0.000 0.316 345 S C -0.372 174.106 174.600 -0.202 0.000 1.089 345 S CA -0.613 57.485 58.200 -0.170 0.000 1.101 345 S CB 1.048 64.119 63.200 -0.215 0.000 0.995 345 S HN 0.348 nan 8.310 nan 0.000 0.468 346 L N 3.835 124.875 121.223 -0.305 0.000 2.287 346 L HA 0.485 4.827 4.340 0.003 0.000 0.287 346 L C -1.206 175.396 176.870 -0.448 0.000 1.022 346 L CA -0.776 53.877 54.840 -0.313 0.000 0.814 346 L CB 0.541 42.408 42.059 -0.320 0.000 1.217 346 L HN 0.597 nan 8.230 nan 0.000 0.420 347 Y N 3.929 123.964 120.300 -0.441 0.000 2.326 347 Y HA 0.469 5.021 4.550 0.003 0.000 0.337 347 Y C 0.120 175.725 175.900 -0.492 0.000 1.023 347 Y CA -0.367 57.447 58.100 -0.477 0.000 1.143 347 Y CB 1.103 39.326 38.460 -0.395 0.000 1.183 347 Y HN 0.367 nan 8.280 nan 0.000 0.485 348 L N 4.383 125.233 121.223 -0.622 0.000 2.325 348 L HA 0.457 4.798 4.340 0.003 0.000 0.278 348 L C 0.185 176.816 176.870 -0.399 0.000 1.023 348 L CA -1.023 53.458 54.840 -0.599 0.000 0.811 348 L CB 1.566 43.050 42.059 -0.957 0.000 1.249 348 L HN 0.632 nan 8.230 nan 0.000 0.431 349 M N 1.771 121.290 119.600 -0.135 0.000 2.260 349 M HA 0.133 4.614 4.480 0.003 0.000 0.348 349 M C 0.599 176.981 176.300 0.138 0.000 1.342 349 M CA 0.362 55.674 55.300 0.019 0.000 1.040 349 M CB 0.592 33.230 32.600 0.063 0.000 1.810 349 M HN 0.717 nan 8.290 nan 0.000 0.453 350 G N 3.358 112.294 108.800 0.227 0.000 2.563 350 G HA2 0.187 4.148 3.960 0.003 0.000 0.283 350 G HA3 0.187 4.148 3.960 0.003 0.000 0.283 350 G C 0.019 175.084 174.900 0.275 0.000 1.309 350 G CA -0.462 44.865 45.100 0.378 0.000 1.022 350 G HN 0.884 nan 8.290 nan 0.000 0.501 351 E N -1.487 118.874 120.200 0.268 0.000 2.489 351 E HA 0.099 4.451 4.350 0.003 0.000 0.193 351 E C 0.028 176.707 176.600 0.133 0.000 1.057 351 E CA 0.077 56.583 56.400 0.177 0.000 0.866 351 E CB 0.596 30.383 29.700 0.145 0.000 0.916 351 E HN 0.048 nan 8.360 nan 0.000 0.500 352 V N 1.258 121.261 119.914 0.149 0.000 2.628 352 V HA 0.115 4.237 4.120 0.003 0.000 0.306 352 V C 0.315 176.474 176.094 0.108 0.000 1.045 352 V CA -0.843 61.526 62.300 0.114 0.000 0.905 352 V CB 1.970 33.862 31.823 0.115 0.000 0.997 352 V HN -0.009 nan 8.190 nan 0.000 0.436 353 T N 4.715 119.317 114.554 0.081 0.000 2.849 353 T HA -0.009 4.342 4.350 0.003 0.000 0.289 353 T C 0.732 175.477 174.700 0.076 0.000 1.010 353 T CA 0.537 62.679 62.100 0.071 0.000 1.161 353 T CB -0.040 68.860 68.868 0.053 0.000 0.989 353 T HN 0.795 nan 8.240 nan 0.000 0.523 354 Q N -0.184 119.661 119.800 0.074 0.000 2.406 354 Q HA -0.198 4.144 4.340 0.003 0.000 0.236 354 Q C 0.088 176.145 176.000 0.095 0.000 0.799 354 Q CA 1.306 57.152 55.803 0.071 0.000 1.286 354 Q CB -1.184 27.587 28.738 0.055 0.000 1.615 354 Q HN 0.798 nan 8.270 nan 0.000 0.621 355 Q N 0.230 120.104 119.800 0.122 0.000 2.222 355 Q HA 0.618 4.960 4.340 0.003 0.000 0.252 355 Q C 0.239 176.354 176.000 0.193 0.000 0.926 355 Q CA 0.065 55.967 55.803 0.165 0.000 0.899 355 Q CB 1.884 30.736 28.738 0.191 0.000 1.250 355 Q HN 0.305 nan 8.270 nan 0.000 0.441 356 S N 0.617 116.455 115.700 0.231 0.000 2.651 356 S HA 0.821 5.293 4.470 0.003 0.000 0.279 356 S C -1.009 173.758 174.600 0.278 0.000 1.148 356 S CA -0.871 57.455 58.200 0.210 0.000 0.837 356 S CB 1.126 64.412 63.200 0.144 0.000 1.138 356 S HN 0.554 nan 8.310 nan 0.000 0.478 357 F N -1.034 118.906 119.950 -0.017 0.000 2.620 357 F HA 0.898 5.426 4.527 0.003 0.000 0.320 357 F C -0.540 175.055 175.800 -0.342 0.000 1.069 357 F CA -1.302 56.535 58.000 -0.270 0.000 0.953 357 F CB 1.478 40.031 39.000 -0.745 0.000 1.322 357 F HN 0.933 nan 8.300 nan 0.000 0.479 358 R N 2.252 122.527 120.500 -0.375 0.000 2.740 358 R HA 0.821 5.162 4.340 0.003 0.000 0.282 358 R C -1.390 174.638 176.300 -0.454 0.000 0.969 358 R CA -0.906 54.737 56.100 -0.762 0.000 0.918 358 R CB 2.312 31.769 30.300 -1.405 0.000 1.175 358 R HN 0.986 nan 8.270 nan 0.000 0.464 359 I N -0.650 119.605 120.570 -0.525 0.000 2.441 359 I HA 0.506 4.677 4.170 0.003 0.000 0.295 359 I C -0.965 175.001 176.117 -0.252 0.000 0.994 359 I CA -0.720 60.330 61.300 -0.417 0.000 1.144 359 I CB 2.436 39.973 38.000 -0.771 0.000 1.314 359 I HN 0.503 nan 8.210 nan 0.000 0.445 360 T N 6.913 121.461 114.554 -0.009 0.000 2.779 360 T HA 0.630 4.982 4.350 0.003 0.000 0.280 360 T C -0.371 174.456 174.700 0.211 0.000 0.987 360 T CA -0.210 61.919 62.100 0.049 0.000 0.966 360 T CB 1.377 70.268 68.868 0.037 0.000 0.933 360 T HN 0.377 nan 8.240 nan 0.000 0.442 361 I N 3.535 124.212 120.570 0.178 0.000 2.378 361 I HA 0.387 4.558 4.170 0.003 0.000 0.291 361 I C -0.082 176.175 176.117 0.234 0.000 0.992 361 I CA -0.476 60.966 61.300 0.237 0.000 1.154 361 I CB 1.245 39.396 38.000 0.251 0.000 1.315 361 I HN 0.432 nan 8.210 nan 0.000 0.448 362 L N 7.613 128.915 121.223 0.133 0.000 2.439 362 L HA 0.413 4.754 4.340 0.003 0.000 0.259 362 L C -1.157 175.631 176.870 -0.136 0.000 1.129 362 L CA -1.564 53.304 54.840 0.047 0.000 0.803 362 L CB 0.563 42.587 42.059 -0.058 0.000 1.161 362 L HN 0.403 nan 8.230 nan 0.000 0.462 363 P HA -0.171 nan 4.420 nan 0.000 0.219 363 P C 0.937 177.897 177.300 -0.567 0.000 1.146 363 P CA 1.153 63.704 63.100 -0.914 0.000 0.808 363 P CB 0.275 31.778 31.700 -0.329 0.000 0.779 364 Q N -0.391 119.083 119.800 -0.543 0.000 2.364 364 Q HA -0.134 4.207 4.340 0.003 0.000 0.209 364 Q C 2.350 178.201 176.000 -0.249 0.000 0.977 364 Q CA 1.400 56.829 55.803 -0.624 0.000 0.885 364 Q CB -0.484 27.773 28.738 -0.801 0.000 0.941 364 Q HN 0.465 nan 8.270 nan 0.000 0.464 365 Q N -1.445 118.243 119.800 -0.187 0.000 2.200 365 Q HA -0.057 4.284 4.340 0.003 0.000 0.197 365 Q C 1.203 177.238 176.000 0.058 0.000 0.953 365 Q CA 0.989 56.779 55.803 -0.022 0.000 0.851 365 Q CB 0.156 28.927 28.738 0.055 0.000 0.938 365 Q HN 0.664 nan 8.270 nan 0.000 0.488 366 Y N -1.189 119.141 120.300 0.049 0.000 2.466 366 Y HA 0.359 4.910 4.550 0.002 0.000 0.272 366 Y C 0.103 176.031 175.900 0.047 0.000 1.169 366 Y CA -0.237 57.875 58.100 0.020 0.000 1.285 366 Y CB 0.000 38.463 38.460 0.005 0.000 1.078 366 Y HN -0.171 nan 8.280 nan 0.000 0.523 367 L N 3.352 124.567 121.223 -0.014 0.000 2.272 367 L HA 0.428 4.770 4.340 0.003 0.000 0.284 367 L C 0.106 177.139 176.870 0.272 0.000 1.045 367 L CA -0.521 54.391 54.840 0.121 0.000 0.842 367 L CB 0.965 42.934 42.059 -0.149 0.000 1.224 367 L HN 0.124 nan 8.230 nan 0.000 0.430 368 R N 4.885 125.551 120.500 0.277 0.000 2.265 368 R HA 0.355 4.697 4.340 0.003 0.000 0.314 368 R C -2.432 174.039 176.300 0.284 0.000 1.053 368 R CA -1.484 54.761 56.100 0.242 0.000 0.931 368 R CB 1.050 31.435 30.300 0.142 0.000 1.024 368 R HN 0.202 nan 8.270 nan 0.000 0.457 369 P HA 0.001 nan 4.420 nan 0.000 0.271 369 P C -1.120 176.158 177.300 -0.038 0.000 1.220 369 P CA -0.152 62.942 63.100 -0.009 0.000 0.768 369 P CB 0.947 32.658 31.700 0.018 0.000 0.848 370 V N 4.218 124.065 119.914 -0.111 0.000 2.313 370 V HA 0.177 4.298 4.120 0.003 0.000 0.278 370 V C 0.336 176.378 176.094 -0.086 0.000 1.017 370 V CA -0.501 61.760 62.300 -0.065 0.000 0.823 370 V CB 0.745 32.543 31.823 -0.041 0.000 1.010 370 V HN 0.427 nan 8.190 nan 0.000 0.443 371 E N 3.475 123.638 120.200 -0.061 0.000 2.290 371 E HA 0.425 4.777 4.350 0.003 0.000 0.277 371 E C -0.421 176.149 176.600 -0.048 0.000 1.035 371 E CA 0.242 56.609 56.400 -0.056 0.000 0.873 371 E CB 0.577 30.252 29.700 -0.041 0.000 1.029 371 E HN 0.644 nan 8.360 nan 0.000 0.419 372 D N 2.637 123.008 120.400 -0.049 0.000 2.591 372 D HA 0.063 4.705 4.640 0.003 0.000 0.222 372 D C 0.370 176.649 176.300 -0.035 0.000 1.360 372 D CA -0.444 53.532 54.000 -0.040 0.000 0.967 372 D CB 1.105 41.880 40.800 -0.040 0.000 1.456 372 D HN 0.175 nan 8.370 nan 0.000 0.588 373 V N 3.182 123.079 119.914 -0.029 0.000 2.380 373 V HA -0.251 3.871 4.120 0.003 0.000 0.251 373 V C 2.525 178.605 176.094 -0.022 0.000 1.063 373 V CA 2.466 64.752 62.300 -0.023 0.000 1.055 373 V CB -0.748 31.063 31.823 -0.019 0.000 0.657 373 V HN 0.702 nan 8.190 nan 0.000 0.455 374 A N 0.482 123.288 122.820 -0.023 0.000 1.972 374 A HA -0.181 4.141 4.320 0.003 0.000 0.219 374 A C 2.250 179.820 177.584 -0.024 0.000 1.169 374 A CA 2.195 54.219 52.037 -0.021 0.000 0.635 374 A CB -0.633 18.355 19.000 -0.020 0.000 0.810 374 A HN 0.659 nan 8.150 nan 0.000 0.446 375 T N -2.617 111.919 114.554 -0.030 0.000 3.145 375 T HA 0.133 4.484 4.350 0.003 0.000 0.255 375 T C 1.252 175.931 174.700 -0.035 0.000 1.039 375 T CA 0.726 62.804 62.100 -0.036 0.000 0.928 375 T CB -0.304 68.535 68.868 -0.048 0.000 1.029 375 T HN 0.516 nan 8.240 nan 0.000 0.554 376 S N 1.533 117.216 115.700 -0.028 0.000 2.603 376 S HA -0.143 4.329 4.470 0.003 0.000 0.229 376 S C 1.915 176.507 174.600 -0.013 0.000 0.972 376 S CA 0.369 58.554 58.200 -0.024 0.000 0.935 376 S CB -0.565 62.623 63.200 -0.020 0.000 0.769 376 S HN 0.835 nan 8.310 nan 0.000 0.536 377 Q N 0.466 120.260 119.800 -0.011 0.000 2.291 377 Q HA 0.061 4.403 4.340 0.003 0.000 0.205 377 Q C -0.269 175.736 176.000 0.008 0.000 0.970 377 Q CA 0.929 56.731 55.803 -0.001 0.000 0.876 377 Q CB -0.150 28.587 28.738 -0.002 0.000 0.935 377 Q HN 0.413 nan 8.270 nan 0.000 0.455 378 D N 0.292 120.691 120.400 -0.001 0.000 2.414 378 D HA 0.314 4.955 4.640 0.003 0.000 0.241 378 D C -1.183 175.116 176.300 -0.001 0.000 1.008 378 D CA -0.682 53.327 54.000 0.015 0.000 1.001 378 D CB 1.296 42.094 40.800 -0.003 0.000 1.277 378 D HN 0.012 nan 8.370 nan 0.000 0.538 379 D N 0.324 120.748 120.400 0.039 0.000 2.280 379 D HA 0.331 4.972 4.640 0.003 0.000 0.236 379 D C -0.497 175.719 176.300 -0.139 0.000 1.082 379 D CA -0.058 53.908 54.000 -0.058 0.000 0.834 379 D CB 0.930 41.779 40.800 0.081 0.000 1.100 379 D HN 0.156 nan 8.370 nan 0.000 0.486 380 c N 2.684 121.059 118.600 -0.375 0.000 2.493 380 c HA 0.615 5.186 4.570 0.003 0.000 0.326 380 c C -0.690 173.100 174.090 -0.500 0.000 1.200 380 c CA -0.740 55.418 56.329 -0.285 0.000 1.739 380 c CB 0.145 42.560 42.510 -0.158 0.000 2.300 380 c HN 0.523 nan 8.230 nan 0.000 0.500 381 Y N 0.273 120.592 120.300 0.032 0.000 2.553 381 Y HA 0.526 5.078 4.550 0.002 0.000 0.347 381 Y C 0.147 176.129 175.900 0.136 0.000 1.019 381 Y CA -0.879 57.280 58.100 0.099 0.000 1.032 381 Y CB 1.232 39.779 38.460 0.145 0.000 1.284 381 Y HN 0.438 nan 8.280 nan 0.000 0.466 382 K N 1.540 122.114 120.400 0.289 0.000 2.164 382 K HA 0.343 4.665 4.320 0.003 0.000 0.258 382 K C -1.309 175.431 176.600 0.235 0.000 0.951 382 K CA -0.911 55.510 56.287 0.223 0.000 0.844 382 K CB 1.466 34.038 32.500 0.120 0.000 1.099 382 K HN 0.542 nan 8.250 nan 0.000 0.435 383 F N 2.068 121.922 119.950 -0.160 0.000 2.502 383 F HA 0.151 4.679 4.527 0.003 0.000 0.371 383 F C 0.419 176.199 175.800 -0.033 0.000 1.083 383 F CA -0.510 57.343 58.000 -0.244 0.000 1.174 383 F CB 0.488 38.986 39.000 -0.837 0.000 1.096 383 F HN 0.595 nan 8.300 nan 0.000 0.545 384 A N 7.864 130.543 122.820 -0.235 0.000 2.684 384 A HA 0.417 4.738 4.320 0.003 0.000 0.288 384 A C 0.026 177.430 177.584 -0.300 0.000 1.337 384 A CA -0.248 51.688 52.037 -0.169 0.000 0.946 384 A CB -1.007 17.990 19.000 -0.005 0.000 1.093 384 A HN 0.618 nan 8.150 nan 0.000 0.543 385 I N 1.194 121.347 120.570 -0.695 0.000 2.433 385 I HA 0.434 4.605 4.170 0.003 0.000 0.292 385 I C 0.016 176.073 176.117 -0.100 0.000 1.001 385 I CA -0.359 60.681 61.300 -0.434 0.000 1.119 385 I CB 2.235 39.875 38.000 -0.599 0.000 1.289 385 I HN 0.310 nan 8.210 nan 0.000 0.438 386 S N 4.192 119.896 115.700 0.006 0.000 2.651 386 S HA 0.553 5.024 4.470 0.003 0.000 0.279 386 S C -0.982 173.368 174.600 -0.416 0.000 1.148 386 S CA -1.026 57.070 58.200 -0.173 0.000 0.837 386 S CB 1.823 64.936 63.200 -0.143 0.000 1.138 386 S HN 0.635 nan 8.310 nan 0.000 0.478 387 Q N 0.269 119.583 119.800 -0.810 0.000 2.260 387 Q HA 0.765 5.107 4.340 0.003 0.000 0.242 387 Q C -0.487 175.360 176.000 -0.256 0.000 0.932 387 Q CA -0.623 54.816 55.803 -0.607 0.000 0.891 387 Q CB 1.355 29.651 28.738 -0.737 0.000 1.222 387 Q HN 0.628 nan 8.270 nan 0.000 0.453 388 S N 0.078 115.692 115.700 -0.143 0.000 2.549 388 S HA 0.406 4.878 4.470 0.003 0.000 0.280 388 S C -0.317 174.236 174.600 -0.078 0.000 1.109 388 S CA -0.223 57.914 58.200 -0.104 0.000 0.905 388 S CB 1.705 64.847 63.200 -0.097 0.000 1.081 388 S HN 0.772 nan 8.310 nan 0.000 0.477 389 S N 0.937 116.586 115.700 -0.084 0.000 2.578 389 S HA 0.151 4.623 4.470 0.003 0.000 0.231 389 S C 0.704 175.203 174.600 -0.168 0.000 0.994 389 S CA 0.401 58.555 58.200 -0.076 0.000 0.956 389 S CB -0.122 63.058 63.200 -0.033 0.000 0.870 389 S HN 0.900 nan 8.310 nan 0.000 0.494 390 T N -1.840 112.599 114.554 -0.192 0.000 3.339 390 T HA 0.630 4.981 4.350 0.003 0.000 0.292 390 T C 0.793 175.321 174.700 -0.287 0.000 1.012 390 T CA 0.031 61.988 62.100 -0.239 0.000 0.937 390 T CB 0.075 68.841 68.868 -0.170 0.000 1.164 390 T HN 1.257 nan 8.240 nan 0.000 0.509 391 G N 1.051 109.670 108.800 -0.302 0.000 2.655 391 G HA2 0.000 3.962 3.960 0.003 0.000 0.680 391 G HA3 0.000 3.962 3.960 0.003 0.000 0.680 391 G C -0.498 174.313 174.900 -0.148 0.000 1.302 391 G CA -0.677 44.272 45.100 -0.252 0.000 0.872 391 G HN 0.464 nan 8.290 nan 0.000 0.540 392 T N 0.055 114.553 114.554 -0.093 0.000 2.884 392 T HA 0.488 4.840 4.350 0.003 0.000 0.298 392 T C 0.362 175.015 174.700 -0.079 0.000 0.998 392 T CA 0.138 62.207 62.100 -0.052 0.000 1.124 392 T CB 1.342 70.203 68.868 -0.011 0.000 0.931 392 T HN 1.133 nan 8.240 nan 0.000 0.531 393 V N 5.011 124.889 119.914 -0.060 0.000 2.376 393 V HA 0.308 4.429 4.120 0.003 0.000 0.287 393 V C 0.006 176.094 176.094 -0.010 0.000 1.015 393 V CA -0.709 61.562 62.300 -0.050 0.000 0.834 393 V CB 1.376 33.164 31.823 -0.059 0.000 1.001 393 V HN 0.901 nan 8.190 nan 0.000 0.428 394 M N 4.663 124.272 119.600 0.015 0.000 2.497 394 M HA 0.365 4.847 4.480 0.003 0.000 0.336 394 M C 0.993 177.338 176.300 0.075 0.000 1.378 394 M CA 0.196 55.520 55.300 0.041 0.000 1.375 394 M CB 0.402 33.032 32.600 0.050 0.000 1.337 394 M HN 0.798 nan 8.290 nan 0.000 0.461 395 G N 0.974 109.812 108.800 0.063 0.000 2.509 395 G HA2 0.489 4.451 3.960 0.003 0.000 0.269 395 G HA3 0.489 4.451 3.960 0.003 0.000 0.269 395 G C 0.865 175.829 174.900 0.106 0.000 1.416 395 G CA -0.035 45.111 45.100 0.076 0.000 1.052 395 G HN 0.703 nan 8.290 nan 0.000 0.542 396 A N -1.460 121.430 122.820 0.115 0.000 1.972 396 A HA 0.011 4.333 4.320 0.003 0.000 0.219 396 A C 2.474 180.152 177.584 0.156 0.000 1.169 396 A CA 1.784 53.911 52.037 0.151 0.000 0.635 396 A CB -0.645 18.491 19.000 0.226 0.000 0.810 396 A HN 0.481 nan 8.150 nan 0.000 0.446 397 V N 0.284 120.279 119.914 0.135 0.000 2.490 397 V HA -0.224 3.897 4.120 0.003 0.000 0.250 397 V C 2.285 178.476 176.094 0.161 0.000 1.061 397 V CA 1.675 64.055 62.300 0.133 0.000 1.064 397 V CB -0.444 31.442 31.823 0.107 0.000 0.670 397 V HN 0.536 nan 8.190 nan 0.000 0.461 398 I N -1.113 119.557 120.570 0.167 0.000 2.400 398 I HA -0.089 4.083 4.170 0.003 0.000 0.248 398 I C 2.264 178.591 176.117 0.349 0.000 1.109 398 I CA 1.507 62.938 61.300 0.218 0.000 1.425 398 I CB -0.765 37.312 38.000 0.128 0.000 1.094 398 I HN 0.305 nan 8.210 nan 0.000 0.425 399 M N 0.164 119.926 119.600 0.270 0.000 2.319 399 M HA -0.088 4.393 4.480 0.003 0.000 0.265 399 M C 0.485 176.942 176.300 0.262 0.000 1.068 399 M CA 0.789 56.265 55.300 0.293 0.000 1.118 399 M CB -0.310 32.383 32.600 0.156 0.000 1.395 399 M HN 0.093 nan 8.290 nan 0.000 0.435 400 E N 0.439 120.736 120.200 0.162 0.000 2.415 400 E HA 0.119 4.471 4.350 0.003 0.000 0.263 400 E C 0.971 177.549 176.600 -0.036 0.000 0.995 400 E CA 0.548 56.986 56.400 0.064 0.000 0.915 400 E CB 0.247 29.998 29.700 0.084 0.000 0.951 400 E HN 0.498 nan 8.360 nan 0.000 0.449 401 G N 2.709 111.453 108.800 -0.092 0.000 2.179 401 G HA2 -0.299 3.662 3.960 0.003 0.000 0.260 401 G HA3 -0.299 3.662 3.960 0.003 0.000 0.260 401 G C -0.156 174.479 174.900 -0.442 0.000 0.977 401 G CA -0.126 44.822 45.100 -0.253 0.000 0.641 401 G HN 0.436 nan 8.290 nan 0.000 0.533 402 F N -1.045 118.976 119.950 0.117 0.000 2.561 402 F HA 0.663 5.191 4.527 0.002 0.000 0.321 402 F C 0.017 175.896 175.800 0.131 0.000 1.065 402 F CA -1.579 56.505 58.000 0.140 0.000 0.934 402 F CB 1.425 40.536 39.000 0.185 0.000 1.215 402 F HN 0.012 nan 8.300 nan 0.000 0.471 403 Y N 2.599 122.995 120.300 0.160 0.000 2.367 403 Y HA 0.612 5.164 4.550 0.002 0.000 0.342 403 Y C -0.988 174.801 175.900 -0.185 0.000 0.979 403 Y CA -1.220 56.871 58.100 -0.015 0.000 1.161 403 Y CB 0.805 39.246 38.460 -0.031 0.000 1.155 403 Y HN 0.275 nan 8.280 nan 0.000 0.503 404 V N 7.430 126.999 119.914 -0.575 0.000 2.384 404 V HA 0.360 4.482 4.120 0.003 0.000 0.287 404 V C -0.658 174.869 176.094 -0.945 0.000 1.020 404 V CA -1.010 60.780 62.300 -0.850 0.000 0.850 404 V CB 1.334 32.730 31.823 -0.712 0.000 0.987 404 V HN 0.540 nan 8.190 nan 0.000 0.436 405 V N 5.651 124.963 119.914 -1.003 0.000 2.350 405 V HA 0.410 4.531 4.120 0.003 0.000 0.276 405 V C -0.381 175.234 176.094 -0.799 0.000 1.028 405 V CA -0.282 61.566 62.300 -0.754 0.000 0.860 405 V CB 1.027 32.534 31.823 -0.526 0.000 0.990 405 V HN 0.711 nan 8.190 nan 0.000 0.453 406 F N 3.019 122.460 119.950 -0.848 0.000 2.451 406 F HA 0.281 4.810 4.527 0.003 0.000 0.356 406 F C 0.762 176.203 175.800 -0.598 0.000 1.178 406 F CA -0.394 57.042 58.000 -0.940 0.000 1.210 406 F CB 0.506 38.411 39.000 -1.826 0.000 1.504 406 F HN 0.429 nan 8.300 nan 0.000 0.598 407 D N 3.107 123.393 120.400 -0.189 0.000 2.522 407 D HA 0.129 4.771 4.640 0.003 0.000 0.218 407 D C 1.374 177.703 176.300 0.049 0.000 1.149 407 D CA 0.022 53.987 54.000 -0.058 0.000 0.981 407 D CB 0.277 41.052 40.800 -0.042 0.000 1.041 407 D HN 0.428 nan 8.370 nan 0.000 0.518 408 R N 1.573 122.140 120.500 0.111 0.000 2.096 408 R HA -0.084 4.258 4.340 0.003 0.000 0.235 408 R C 2.099 178.521 176.300 0.203 0.000 1.127 408 R CA 1.390 57.646 56.100 0.259 0.000 0.968 408 R CB -0.027 30.468 30.300 0.325 0.000 0.861 408 R HN 0.363 nan 8.270 nan 0.000 0.440 409 A N 1.118 124.025 122.820 0.145 0.000 1.940 409 A HA -0.151 4.171 4.320 0.003 0.000 0.219 409 A C 1.729 179.350 177.584 0.061 0.000 1.176 409 A CA 1.305 53.405 52.037 0.104 0.000 0.631 409 A CB -0.180 18.869 19.000 0.081 0.000 0.814 409 A HN 0.218 nan 8.150 nan 0.000 0.446 410 R N -1.340 119.178 120.500 0.030 0.000 2.468 410 R HA 0.195 4.536 4.340 0.003 0.000 0.280 410 R C -0.490 175.817 176.300 0.012 0.000 0.963 410 R CA -0.098 55.995 56.100 -0.011 0.000 1.083 410 R CB 0.183 30.427 30.300 -0.093 0.000 1.200 410 R HN 0.409 nan 8.270 nan 0.000 0.541 411 K N 1.676 122.120 120.400 0.073 0.000 3.148 411 K HA -0.235 4.086 4.320 0.003 0.000 0.267 411 K C -0.659 176.006 176.600 0.108 0.000 0.996 411 K CA 1.001 57.354 56.287 0.109 0.000 0.737 411 K CB -1.122 31.420 32.500 0.071 0.000 1.308 411 K HN 0.475 nan 8.250 nan 0.000 0.470 412 R N -0.797 119.763 120.500 0.100 0.000 2.710 412 R HA 0.661 5.003 4.340 0.003 0.000 0.270 412 R C -1.024 175.335 176.300 0.098 0.000 1.021 412 R CA -1.126 55.044 56.100 0.117 0.000 0.889 412 R CB 1.329 31.666 30.300 0.061 0.000 1.243 412 R HN 0.048 nan 8.270 nan 0.000 0.464 413 I N 1.118 121.752 120.570 0.106 0.000 2.406 413 I HA 0.458 4.630 4.170 0.003 0.000 0.290 413 I C 0.087 176.131 176.117 -0.120 0.000 0.999 413 I CA -0.953 60.245 61.300 -0.170 0.000 1.124 413 I CB 2.289 40.093 38.000 -0.328 0.000 1.289 413 I HN 0.871 nan 8.210 nan 0.000 0.441 414 G N 5.281 113.797 108.800 -0.473 0.000 2.371 414 G HA2 0.708 4.670 3.960 0.003 0.000 0.326 414 G HA3 0.708 4.670 3.960 0.003 0.000 0.326 414 G C -1.306 173.092 174.900 -0.838 0.000 1.127 414 G CA -0.233 44.365 45.100 -0.837 0.000 0.885 414 G HN 0.326 nan 8.290 nan 0.000 0.477 415 F N 0.642 120.298 119.950 -0.490 0.000 2.520 415 F HA 0.740 5.269 4.527 0.003 0.000 0.322 415 F C 0.452 176.117 175.800 -0.226 0.000 1.103 415 F CA -0.496 57.325 58.000 -0.299 0.000 0.926 415 F CB 2.707 41.606 39.000 -0.169 0.000 1.154 415 F HN 0.711 nan 8.300 nan 0.000 0.453 416 A N 1.554 124.419 122.820 0.076 0.000 2.587 416 A HA 0.755 5.077 4.320 0.003 0.000 0.293 416 A C -1.437 176.372 177.584 0.375 0.000 1.087 416 A CA -0.838 51.292 52.037 0.154 0.000 0.692 416 A CB 1.131 20.071 19.000 -0.099 0.000 1.291 416 A HN 0.443 nan 8.150 nan 0.000 0.407 417 V N 1.707 121.828 119.914 0.346 0.000 2.599 417 V HA 0.281 4.402 4.120 0.003 0.000 0.300 417 V C 1.169 177.389 176.094 0.211 0.000 1.034 417 V CA 0.520 62.976 62.300 0.260 0.000 1.115 417 V CB 1.097 32.983 31.823 0.104 0.000 0.934 417 V HN 0.943 nan 8.190 nan 0.000 0.485 418 S N 4.088 119.877 115.700 0.148 0.000 2.601 418 S HA 0.460 4.931 4.470 0.003 0.000 0.271 418 S C 1.361 176.049 174.600 0.147 0.000 1.305 418 S CA -0.078 58.211 58.200 0.147 0.000 1.022 418 S CB 1.496 64.755 63.200 0.098 0.000 0.940 418 S HN 0.971 nan 8.310 nan 0.000 0.525 419 A N 2.080 124.952 122.820 0.087 0.000 2.019 419 A HA -0.039 4.283 4.320 0.003 0.000 0.219 419 A C 1.580 179.197 177.584 0.055 0.000 1.164 419 A CA 1.322 53.405 52.037 0.076 0.000 0.644 419 A CB -1.226 17.768 19.000 -0.009 0.000 0.805 419 A HN 1.269 nan 8.150 nan 0.000 0.449 420 c N 0.777 119.384 118.600 0.011 0.000 2.494 420 c HA 0.622 5.193 4.570 0.003 0.000 0.424 420 c C 0.367 174.395 174.090 -0.103 0.000 1.188 420 c CA -1.069 55.214 56.329 -0.077 0.000 1.620 420 c CB -2.096 40.387 42.510 -0.044 0.000 1.706 420 c HN 0.565 nan 8.230 nan 0.000 0.543 421 H N 0.092 119.127 119.070 -0.058 0.000 2.508 421 H HA 0.707 5.265 4.556 0.002 0.000 0.344 421 H C -0.229 175.098 175.328 -0.002 0.000 1.192 421 H CA -0.613 55.374 56.048 -0.101 0.000 1.290 421 H CB 1.301 30.975 29.762 -0.146 0.000 1.571 421 H HN 0.416 nan 8.280 nan 0.000 0.555 422 V N 0.661 120.600 119.914 0.042 0.000 2.686 422 V HA 0.413 4.534 4.120 0.003 0.000 0.295 422 V C -0.048 176.203 176.094 0.262 0.000 1.057 422 V CA -0.508 61.818 62.300 0.043 0.000 1.012 422 V CB 0.780 32.540 31.823 -0.105 0.000 1.006 422 V HN 1.215 nan 8.190 nan 0.000 0.477 423 H N 1.152 120.175 119.070 -0.078 0.000 2.988 423 H HA 0.371 4.928 4.556 0.002 0.000 0.284 423 H C -1.580 173.685 175.328 -0.105 0.000 1.284 423 H CA -0.603 55.421 56.048 -0.039 0.000 1.431 423 H CB 0.892 30.702 29.762 0.080 0.000 1.954 423 H HN 0.759 nan 8.280 nan 0.000 0.509 424 D N 0.967 121.259 120.400 -0.181 0.000 2.570 424 D HA 0.112 4.753 4.640 0.003 0.000 0.266 424 D C 1.342 177.575 176.300 -0.111 0.000 1.182 424 D CA -0.332 53.537 54.000 -0.218 0.000 1.088 424 D CB 0.689 41.432 40.800 -0.095 0.000 1.186 424 D HN 0.608 nan 8.370 nan 0.000 0.618 425 E N -0.558 119.520 120.200 -0.204 0.000 2.502 425 E HA -0.018 4.334 4.350 0.003 0.000 0.194 425 E C 0.797 177.149 176.600 -0.414 0.000 1.062 425 E CA 0.480 56.687 56.400 -0.322 0.000 0.867 425 E CB -0.344 29.067 29.700 -0.482 0.000 0.888 425 E HN 0.510 nan 8.360 nan 0.000 0.510 426 F N 0.801 120.769 119.950 0.032 0.000 2.553 426 F HA 0.341 4.869 4.527 0.003 0.000 0.282 426 F C 1.321 177.147 175.800 0.044 0.000 1.089 426 F CA -0.189 57.834 58.000 0.038 0.000 1.411 426 F CB 0.561 39.583 39.000 0.038 0.000 1.125 426 F HN -0.234 nan 8.300 nan 0.000 0.610 427 R N -0.537 120.095 120.500 0.220 0.000 2.744 427 R HA 0.546 4.888 4.340 0.003 0.000 0.279 427 R C -1.035 175.341 176.300 0.127 0.000 0.977 427 R CA -0.557 55.634 56.100 0.152 0.000 0.906 427 R CB 2.230 32.613 30.300 0.138 0.000 1.197 427 R HN -0.186 nan 8.270 nan 0.000 0.463 428 T N 0.291 114.906 114.554 0.102 0.000 2.893 428 T HA 0.591 4.943 4.350 0.003 0.000 0.293 428 T C -0.672 174.065 174.700 0.063 0.000 1.027 428 T CA -0.451 61.706 62.100 0.094 0.000 0.988 428 T CB 1.445 70.328 68.868 0.024 0.000 1.043 428 T HN 0.678 nan 8.240 nan 0.000 0.461 429 A N 2.592 125.442 122.820 0.049 0.000 2.483 429 A HA 0.706 5.028 4.320 0.003 0.000 0.238 429 A C 0.479 178.115 177.584 0.087 0.000 1.070 429 A CA 0.162 52.233 52.037 0.056 0.000 0.770 429 A CB -0.332 18.616 19.000 -0.086 0.000 1.008 429 A HN 1.444 nan 8.150 nan 0.000 0.497 430 A N 0.998 123.942 122.820 0.208 0.000 2.587 430 A HA 0.674 4.996 4.320 0.003 0.000 0.293 430 A C -1.169 176.562 177.584 0.245 0.000 1.087 430 A CA -0.443 51.704 52.037 0.183 0.000 0.692 430 A CB 1.520 20.573 19.000 0.088 0.000 1.291 430 A HN 1.366 nan 8.150 nan 0.000 0.407 431 V N 2.191 122.219 119.914 0.191 0.000 2.443 431 V HA 0.625 4.747 4.120 0.003 0.000 0.293 431 V C -0.522 175.571 176.094 -0.001 0.000 1.021 431 V CA -0.326 62.026 62.300 0.086 0.000 0.848 431 V CB 1.148 33.076 31.823 0.176 0.000 0.998 431 V HN 1.042 nan 8.190 nan 0.000 0.424 432 E N 3.533 123.618 120.200 -0.192 0.000 2.412 432 E HA 0.889 5.241 4.350 0.003 0.000 0.279 432 E C -0.390 175.873 176.600 -0.562 0.000 0.984 432 E CA -0.883 55.364 56.400 -0.256 0.000 0.788 432 E CB 2.962 32.648 29.700 -0.023 0.000 1.277 432 E HN 0.796 nan 8.360 nan 0.000 0.455 433 G N 0.753 109.113 108.800 -0.734 0.000 2.428 433 G HA2 0.480 4.442 3.960 0.003 0.000 0.304 433 G HA3 0.480 4.442 3.960 0.003 0.000 0.304 433 G C -3.006 171.639 174.900 -0.425 0.000 1.303 433 G CA -0.753 43.792 45.100 -0.924 0.000 0.825 433 G HN 0.516 nan 8.290 nan 0.000 0.484 434 P HA 0.711 nan 4.420 nan 0.000 0.282 434 P C -1.469 175.530 177.300 -0.501 0.000 1.259 434 P CA -0.385 62.575 63.100 -0.234 0.000 0.826 434 P CB 1.284 33.062 31.700 0.129 0.000 1.064 435 F N -0.506 119.464 119.950 0.033 0.000 2.538 435 F HA 0.465 4.993 4.527 0.002 0.000 0.325 435 F C 0.234 176.069 175.800 0.058 0.000 1.066 435 F CA -0.924 57.114 58.000 0.063 0.000 0.946 435 F CB 1.918 40.994 39.000 0.127 0.000 1.199 435 F HN -0.047 nan 8.300 nan 0.000 0.473 436 V N 1.000 121.040 119.914 0.210 0.000 2.628 436 V HA 0.553 4.675 4.120 0.003 0.000 0.306 436 V C -0.430 175.716 176.094 0.087 0.000 1.045 436 V CA -0.623 61.751 62.300 0.125 0.000 0.905 436 V CB 2.100 33.973 31.823 0.084 0.000 0.997 436 V HN 0.806 nan 8.190 nan 0.000 0.436 437 T N 3.359 117.947 114.554 0.057 0.000 2.823 437 T HA 0.524 4.876 4.350 0.003 0.000 0.279 437 T C 0.873 175.585 174.700 0.020 0.000 0.998 437 T CA 0.053 62.164 62.100 0.020 0.000 0.994 437 T CB 1.572 70.441 68.868 0.003 0.000 0.960 437 T HN 0.662 nan 8.240 nan 0.000 0.448 438 L N 1.042 122.271 121.223 0.010 0.000 2.375 438 L HA 0.305 4.646 4.340 0.003 0.000 0.215 438 L C 1.107 177.981 176.870 0.006 0.000 1.108 438 L CA 0.822 55.668 54.840 0.010 0.000 0.830 438 L CB -0.754 41.309 42.059 0.006 0.000 0.959 438 L HN 0.736 nan 8.230 nan 0.000 0.457 439 D N -0.352 120.048 120.400 -0.000 0.000 2.339 439 D HA 0.246 4.888 4.640 0.003 0.000 0.256 439 D C 0.733 177.036 176.300 0.005 0.000 1.214 439 D CA -0.258 53.741 54.000 -0.002 0.000 0.877 439 D CB 1.425 42.219 40.800 -0.009 0.000 1.111 439 D HN 0.289 nan 8.370 nan 0.000 0.478 440 M N 2.267 121.871 119.600 0.006 0.000 2.563 440 M HA 0.067 4.549 4.480 0.003 0.000 0.231 440 M C 0.562 176.868 176.300 0.009 0.000 1.136 440 M CA 0.074 55.381 55.300 0.011 0.000 1.026 440 M CB -0.390 32.216 32.600 0.010 0.000 1.597 440 M HN 0.411 nan 8.290 nan 0.000 0.495 441 E N 1.434 121.636 120.200 0.004 0.000 2.415 441 E HA -0.075 4.277 4.350 0.003 0.000 0.263 441 E C -0.537 176.071 176.600 0.013 0.000 0.995 441 E CA -0.109 56.292 56.400 0.002 0.000 0.915 441 E CB 0.509 30.206 29.700 -0.006 0.000 0.951 441 E HN 0.163 nan 8.360 nan 0.000 0.449 442 D N 3.202 123.609 120.400 0.013 0.000 2.383 442 D HA -0.026 4.616 4.640 0.003 0.000 0.252 442 D C -0.038 176.283 176.300 0.035 0.000 1.166 442 D CA -0.281 53.734 54.000 0.026 0.000 0.879 442 D CB 0.671 41.483 40.800 0.019 0.000 1.164 442 D HN 0.365 nan 8.370 nan 0.000 0.462 443 c N 3.494 122.128 118.600 0.056 0.000 2.594 443 c HA 0.357 4.929 4.570 0.003 0.000 0.265 443 c C 1.437 175.594 174.090 0.113 0.000 1.351 443 c CA -0.021 56.355 56.329 0.079 0.000 1.744 443 c CB -0.977 41.590 42.510 0.095 0.000 1.890 443 c HN 0.729 nan 8.230 nan 0.000 0.551 444 G N -1.034 107.828 108.800 0.104 0.000 2.441 444 G HA2 0.171 4.132 3.960 0.003 0.000 0.243 444 G HA3 0.171 4.132 3.960 0.003 0.000 0.243 444 G C 0.208 175.204 174.900 0.159 0.000 1.281 444 G CA 0.029 45.212 45.100 0.138 0.000 0.854 444 G HN 0.440 nan 8.290 nan 0.000 0.560 445 Y N 2.282 122.637 120.300 0.092 0.000 2.220 445 Y HA 0.006 4.557 4.550 0.002 0.000 0.291 445 Y C 1.471 177.420 175.900 0.082 0.000 1.129 445 Y CA 0.954 59.115 58.100 0.102 0.000 1.161 445 Y CB 0.197 38.753 38.460 0.159 0.000 0.997 445 Y HN 0.459 nan 8.280 nan 0.000 0.522 446 N N -0.064 118.695 118.700 0.099 0.000 2.448 446 N HA 0.556 5.297 4.740 0.003 0.000 0.274 446 N C -0.207 175.287 175.510 -0.026 0.000 1.239 446 N CA 0.839 53.886 53.050 -0.007 0.000 0.982 446 N CB 1.207 39.737 38.487 0.071 0.000 1.199 446 N HN 0.172 nan 8.380 nan 0.000 0.576 447 I N 0.000 120.546 120.570 -0.040 0.000 2.984 447 I HA 0.000 4.172 4.170 0.003 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