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 2wf0_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 0.000 176.652 176.600 0.087 0.000 1.382 62 E CA 0.000 56.443 56.400 0.071 0.000 0.976 62 E CB 0.000 29.751 29.700 0.085 0.000 0.812 63 M N 1.338 120.983 119.600 0.074 0.000 2.465 63 M HA 0.203 4.685 4.480 0.004 0.000 0.249 63 M C 0.423 176.753 176.300 0.050 0.000 1.130 63 M CA 0.170 55.517 55.300 0.080 0.000 1.067 63 M CB 1.029 33.683 32.600 0.089 0.000 1.394 63 M HN -0.089 nan 8.290 nan 0.000 0.483 64 V N 2.743 122.676 119.914 0.031 0.000 2.673 64 V HA -0.088 4.034 4.120 0.004 0.000 0.303 64 V C 0.351 176.437 176.094 -0.013 0.000 1.046 64 V CA 0.595 62.902 62.300 0.011 0.000 1.126 64 V CB 0.271 32.093 31.823 -0.001 0.000 0.934 64 V HN 0.537 nan 8.190 nan 0.000 0.487 65 D N 2.748 123.140 120.400 -0.015 0.000 2.981 65 D HA -0.165 4.478 4.640 0.004 0.000 0.223 65 D C 0.915 177.175 176.300 -0.065 0.000 1.151 65 D CA 1.176 55.154 54.000 -0.035 0.000 0.827 65 D CB -0.997 39.776 40.800 -0.045 0.000 1.101 65 D HN 0.936 nan 8.370 nan 0.000 0.426 66 N N 0.330 119.004 118.700 -0.043 0.000 2.383 66 N HA -0.019 4.723 4.740 0.004 0.000 0.192 66 N C 0.428 175.919 175.510 -0.032 0.000 1.141 66 N CA 0.180 53.200 53.050 -0.050 0.000 0.851 66 N CB 0.127 38.634 38.487 0.033 0.000 0.976 66 N HN 0.348 nan 8.380 nan 0.000 0.465 67 L N 0.337 121.535 121.223 -0.042 0.000 2.325 67 L HA 0.555 4.898 4.340 0.004 0.000 0.278 67 L C 0.317 177.102 176.870 -0.140 0.000 1.023 67 L CA -0.854 53.945 54.840 -0.068 0.000 0.811 67 L CB 1.511 43.572 42.059 0.002 0.000 1.249 67 L HN -0.055 nan 8.230 nan 0.000 0.431 68 R N 0.990 121.249 120.500 -0.402 0.000 2.905 68 R HA 0.891 5.233 4.340 0.004 0.000 0.260 68 R C -0.531 175.308 176.300 -0.769 0.000 1.086 68 R CA -0.886 54.907 56.100 -0.511 0.000 0.978 68 R CB 2.093 32.087 30.300 -0.511 0.000 1.215 68 R HN 0.827 nan 8.270 nan 0.000 0.480 69 G N 0.225 108.757 108.800 -0.448 0.000 2.349 69 G HA2 0.285 4.248 3.960 0.004 0.000 0.294 69 G HA3 0.285 4.248 3.960 0.004 0.000 0.294 69 G C -1.726 173.108 174.900 -0.110 0.000 1.380 69 G CA -0.789 44.153 45.100 -0.263 0.000 0.811 69 G HN 0.206 nan 8.290 nan 0.000 0.519 70 K N 0.521 120.897 120.400 -0.041 0.000 2.221 70 K HA 0.587 4.909 4.320 0.004 0.000 0.258 70 K C 0.173 176.705 176.600 -0.113 0.000 0.944 70 K CA -0.578 55.678 56.287 -0.052 0.000 0.823 70 K CB 2.052 34.554 32.500 0.003 0.000 1.113 70 K HN 0.509 nan 8.250 nan 0.000 0.431 71 S N 1.014 116.656 115.700 -0.098 0.000 2.593 71 S HA 0.082 4.554 4.470 0.004 0.000 0.300 71 S C 1.234 175.808 174.600 -0.043 0.000 1.267 71 S CA 1.545 59.698 58.200 -0.079 0.000 1.065 71 S CB -0.387 62.799 63.200 -0.024 0.000 0.807 71 S HN 0.888 nan 8.310 nan 0.000 0.499 72 G N 3.982 112.765 108.800 -0.028 0.000 2.184 72 G HA2 -0.243 3.720 3.960 0.004 0.000 0.264 72 G HA3 -0.243 3.720 3.960 0.004 0.000 0.264 72 G C 0.350 175.263 174.900 0.023 0.000 0.975 72 G CA 0.684 45.792 45.100 0.013 0.000 0.642 72 G HN 0.746 nan 8.290 nan 0.000 0.536 73 Q N -0.501 119.307 119.800 0.013 0.000 2.139 73 Q HA 0.476 4.819 4.340 0.004 0.000 0.219 73 Q C 0.892 177.008 176.000 0.193 0.000 0.805 73 Q CA 0.224 56.093 55.803 0.110 0.000 1.024 73 Q CB 1.606 30.405 28.738 0.102 0.000 1.163 73 Q HN 1.680 nan 8.270 nan 0.000 0.485 74 G N 0.753 109.564 108.800 0.019 0.000 2.663 74 G HA2 -0.209 3.754 3.960 0.004 0.000 0.686 74 G HA3 -0.209 3.754 3.960 0.004 0.000 0.686 74 G C -1.423 173.401 174.900 -0.126 0.000 1.246 74 G CA -1.005 44.082 45.100 -0.023 0.000 0.795 74 G HN 0.118 nan 8.290 nan 0.000 0.627 75 Y N 0.172 120.445 120.300 -0.044 0.000 2.377 75 Y HA 0.695 5.247 4.550 0.004 0.000 0.339 75 Y C 0.621 176.483 175.900 -0.063 0.000 1.011 75 Y CA -0.383 57.669 58.100 -0.080 0.000 1.093 75 Y CB 1.858 40.263 38.460 -0.092 0.000 1.201 75 Y HN 0.808 nan 8.280 nan 0.000 0.455 76 Y N 0.183 120.531 120.300 0.079 0.000 2.536 76 Y HA 0.825 5.377 4.550 0.003 0.000 0.347 76 Y C -1.600 174.329 175.900 0.049 0.000 1.000 76 Y CA -1.729 56.386 58.100 0.024 0.000 1.051 76 Y CB 0.961 39.465 38.460 0.074 0.000 1.259 76 Y HN 0.428 nan 8.280 nan 0.000 0.468 77 V N 1.956 121.993 119.914 0.205 0.000 2.715 77 V HA 0.392 4.515 4.120 0.004 0.000 0.310 77 V C -0.625 175.583 176.094 0.189 0.000 1.054 77 V CA -0.860 61.522 62.300 0.136 0.000 0.928 77 V CB 1.764 33.605 31.823 0.030 0.000 1.007 77 V HN 0.987 nan 8.190 nan 0.000 0.437 78 E N 5.138 125.452 120.200 0.191 0.000 2.338 78 E HA 0.450 4.803 4.350 0.004 0.000 0.272 78 E C -0.781 175.866 176.600 0.078 0.000 1.029 78 E CA -0.142 56.357 56.400 0.165 0.000 0.872 78 E CB 0.800 30.625 29.700 0.209 0.000 1.015 78 E HN 0.672 nan 8.360 nan 0.000 0.417 79 M N 1.927 121.556 119.600 0.048 0.000 2.667 79 M HA 0.337 4.820 4.480 0.004 0.000 0.286 79 M C -0.607 175.704 176.300 0.017 0.000 1.270 79 M CA -0.951 54.351 55.300 0.002 0.000 0.826 79 M CB 2.465 35.037 32.600 -0.046 0.000 1.743 79 M HN 0.549 nan 8.290 nan 0.000 0.460 80 T N -0.883 113.678 114.554 0.011 0.000 2.887 80 T HA 0.841 5.194 4.350 0.004 0.000 0.288 80 T C -0.959 173.754 174.700 0.021 0.000 1.021 80 T CA -0.745 61.365 62.100 0.016 0.000 1.000 80 T CB 1.621 70.497 68.868 0.014 0.000 1.034 80 T HN 0.426 nan 8.240 nan 0.000 0.467 81 V N 1.646 121.556 119.914 -0.006 0.000 2.656 81 V HA 0.875 4.997 4.120 0.004 0.000 0.307 81 V C 0.829 176.946 176.094 0.037 0.000 1.051 81 V CA 0.346 62.618 62.300 -0.046 0.000 0.893 81 V CB 0.903 32.529 31.823 -0.329 0.000 0.999 81 V HN 1.678 nan 8.190 nan 0.000 0.426 82 G N 3.205 112.064 108.800 0.099 0.000 2.757 82 G HA2 0.052 4.015 3.960 0.004 0.000 0.638 82 G HA3 0.052 4.015 3.960 0.004 0.000 0.638 82 G C -0.405 174.564 174.900 0.114 0.000 1.344 82 G CA -0.065 45.139 45.100 0.174 0.000 0.855 82 G HN 1.224 nan 8.290 nan 0.000 0.537 83 S N 1.547 117.313 115.700 0.111 0.000 2.707 83 S HA 0.764 5.236 4.470 0.004 0.000 0.303 83 S C -2.167 172.469 174.600 0.061 0.000 1.132 83 S CA -0.533 57.711 58.200 0.073 0.000 1.046 83 S CB 1.842 65.081 63.200 0.065 0.000 1.004 83 S HN 0.733 nan 8.310 nan 0.000 0.483 84 P HA 0.318 nan 4.420 nan 0.000 0.272 84 P C -2.918 174.408 177.300 0.043 0.000 1.240 84 P CA -1.662 61.460 63.100 0.036 0.000 0.791 84 P CB -0.705 31.008 31.700 0.021 0.000 0.978 85 P HA 0.133 nan 4.420 nan 0.000 0.267 85 P C -0.543 176.775 177.300 0.030 0.000 1.209 85 P CA 0.537 63.658 63.100 0.035 0.000 0.763 85 P CB 0.142 31.855 31.700 0.021 0.000 0.816 86 Q N 1.603 121.427 119.800 0.040 0.000 2.314 86 Q HA 0.305 4.648 4.340 0.004 0.000 0.259 86 Q C -0.230 175.780 176.000 0.018 0.000 0.951 86 Q CA -0.417 55.405 55.803 0.031 0.000 0.909 86 Q CB 0.944 29.724 28.738 0.069 0.000 1.236 86 Q HN 0.345 nan 8.270 nan 0.000 0.444 87 T N 3.876 118.437 114.554 0.012 0.000 2.832 87 T HA 0.461 4.814 4.350 0.004 0.000 0.296 87 T C -0.212 174.500 174.700 0.020 0.000 0.968 87 T CA -0.108 62.002 62.100 0.018 0.000 1.107 87 T CB 0.250 69.130 68.868 0.021 0.000 0.916 87 T HN 0.331 nan 8.240 nan 0.000 0.517 88 L N 3.219 124.462 121.223 0.032 0.000 2.434 88 L HA 0.499 4.841 4.340 0.004 0.000 0.260 88 L C -0.380 176.527 176.870 0.063 0.000 0.983 88 L CA -1.284 53.579 54.840 0.038 0.000 0.820 88 L CB 2.100 44.180 42.059 0.035 0.000 1.361 88 L HN 0.429 nan 8.230 nan 0.000 0.410 89 N N 2.690 121.418 118.700 0.047 0.000 2.434 89 N HA 0.493 5.236 4.740 0.004 0.000 0.272 89 N C -1.006 174.572 175.510 0.114 0.000 1.040 89 N CA -0.299 52.785 53.050 0.058 0.000 0.956 89 N CB 1.700 40.059 38.487 -0.213 0.000 1.108 89 N HN 0.302 nan 8.380 nan 0.000 0.481 90 I N 2.580 123.247 120.570 0.161 0.000 2.418 90 I HA 0.275 4.447 4.170 0.004 0.000 0.287 90 I C 0.271 176.417 176.117 0.048 0.000 1.008 90 I CA -0.754 60.616 61.300 0.118 0.000 1.104 90 I CB 1.564 39.618 38.000 0.089 0.000 1.264 90 I HN 0.307 nan 8.210 nan 0.000 0.438 91 L N 7.686 128.821 121.223 -0.146 0.000 2.455 91 L HA 0.242 4.585 4.340 0.004 0.000 0.272 91 L C 0.119 176.863 176.870 -0.210 0.000 1.174 91 L CA -0.361 54.282 54.840 -0.329 0.000 0.869 91 L CB 0.918 42.395 42.059 -0.971 0.000 1.130 91 L HN 0.509 nan 8.230 nan 0.000 0.474 92 V N 1.701 121.528 119.914 -0.145 0.000 2.432 92 V HA 0.416 4.538 4.120 0.004 0.000 0.271 92 V C -0.531 175.467 176.094 -0.161 0.000 1.046 92 V CA -0.522 61.678 62.300 -0.166 0.000 0.945 92 V CB 1.215 32.940 31.823 -0.163 0.000 0.992 92 V HN 0.803 nan 8.190 nan 0.000 0.471 93 D N 3.805 124.108 120.400 -0.161 0.000 2.440 93 D HA 0.312 4.955 4.640 0.004 0.000 0.252 93 D C 1.110 177.366 176.300 -0.073 0.000 1.180 93 D CA 0.206 54.142 54.000 -0.105 0.000 0.894 93 D CB 1.896 42.644 40.800 -0.087 0.000 1.111 93 D HN 0.807 nan 8.370 nan 0.000 0.544 94 T N -0.147 114.366 114.554 -0.068 0.000 3.160 94 T HA 0.130 4.483 4.350 0.004 0.000 0.257 94 T C 1.499 176.320 174.700 0.202 0.000 1.147 94 T CA 0.352 62.466 62.100 0.022 0.000 1.064 94 T CB 0.164 68.921 68.868 -0.184 0.000 0.949 94 T HN 0.298 nan 8.240 nan 0.000 0.526 95 G N 0.768 109.651 108.800 0.139 0.000 3.189 95 G HA2 0.447 4.409 3.960 0.004 0.000 0.225 95 G HA3 0.447 4.409 3.960 0.004 0.000 0.225 95 G C 0.321 175.348 174.900 0.212 0.000 1.159 95 G CA 0.132 45.357 45.100 0.209 0.000 0.763 95 G HN 0.779 nan 8.290 nan 0.000 0.549 96 S N -2.048 113.728 115.700 0.127 0.000 2.752 96 S HA 0.649 5.121 4.470 0.004 0.000 0.284 96 S C -0.064 174.568 174.600 0.053 0.000 1.189 96 S CA -0.156 58.108 58.200 0.107 0.000 0.835 96 S CB 1.675 65.044 63.200 0.282 0.000 1.192 96 S HN -0.052 nan 8.310 nan 0.000 0.506 97 S N 0.053 115.791 115.700 0.063 0.000 2.893 97 S HA 0.384 4.857 4.470 0.004 0.000 0.258 97 S C -0.626 174.056 174.600 0.137 0.000 1.034 97 S CA -0.436 57.801 58.200 0.062 0.000 1.167 97 S CB -0.304 62.902 63.200 0.010 0.000 1.137 97 S HN 0.671 nan 8.310 nan 0.000 0.650 98 N N 1.388 120.210 118.700 0.203 0.000 2.430 98 N HA 0.439 5.182 4.740 0.004 0.000 0.292 98 N C -1.235 174.477 175.510 0.335 0.000 1.051 98 N CA -0.376 52.843 53.050 0.281 0.000 0.917 98 N CB 0.932 39.641 38.487 0.370 0.000 1.164 98 N HN 0.294 nan 8.380 nan 0.000 0.484 99 F N 2.162 122.180 119.950 0.114 0.000 2.404 99 F HA 0.644 5.173 4.527 0.003 0.000 0.358 99 F C -0.356 175.431 175.800 -0.022 0.000 1.120 99 F CA -0.670 57.349 58.000 0.031 0.000 1.144 99 F CB 0.349 39.368 39.000 0.032 0.000 1.133 99 F HN 0.448 nan 8.300 nan 0.000 0.495 100 A N 5.835 128.528 122.820 -0.211 0.000 2.486 100 A HA 0.740 5.062 4.320 0.004 0.000 0.300 100 A C -1.478 175.842 177.584 -0.441 0.000 1.048 100 A CA -0.548 51.168 52.037 -0.535 0.000 0.696 100 A CB 1.750 20.153 19.000 -0.996 0.000 1.278 100 A HN 0.944 nan 8.150 nan 0.000 0.405 101 V N -0.513 119.164 119.914 -0.394 0.000 2.841 101 V HA 0.910 5.033 4.120 0.004 0.000 0.310 101 V C 0.409 176.521 176.094 0.030 0.000 1.090 101 V CA -0.255 61.964 62.300 -0.135 0.000 0.930 101 V CB 1.204 32.889 31.823 -0.229 0.000 1.014 101 V HN 1.795 nan 8.190 nan 0.000 0.425 102 G N 1.844 110.769 108.800 0.209 0.000 2.265 102 G HA2 0.500 4.462 3.960 0.004 0.000 0.240 102 G HA3 0.500 4.462 3.960 0.004 0.000 0.240 102 G C 0.550 175.549 174.900 0.164 0.000 1.270 102 G CA 0.253 45.459 45.100 0.176 0.000 0.901 102 G HN 2.050 nan 8.290 nan 0.000 0.507 103 A N 1.276 124.162 122.820 0.111 0.000 2.630 103 A HA 0.782 5.105 4.320 0.004 0.000 0.287 103 A C 0.643 178.203 177.584 -0.041 0.000 1.040 103 A CA 0.860 52.982 52.037 0.142 0.000 0.971 103 A CB 0.123 19.176 19.000 0.088 0.000 1.241 103 A HN 1.952 nan 8.150 nan 0.000 0.558 104 A N -0.059 122.562 122.820 -0.333 0.000 2.609 104 A HA 0.780 5.103 4.320 0.004 0.000 0.291 104 A C -3.323 173.718 177.584 -0.906 0.000 1.096 104 A CA -1.440 50.206 52.037 -0.651 0.000 0.684 104 A CB 0.496 19.342 19.000 -0.257 0.000 1.282 104 A HN -0.001 nan 8.150 nan 0.000 0.412 105 P HA 0.287 nan 4.420 nan 0.000 0.266 105 P C -0.836 176.331 177.300 -0.222 0.000 1.195 105 P CA 0.606 63.401 63.100 -0.509 0.000 0.768 105 P CB 0.225 31.755 31.700 -0.283 0.000 0.838 106 H N 2.938 121.849 119.070 -0.265 0.000 3.038 106 H HA 0.219 4.778 4.556 0.004 0.000 0.362 106 H C -2.187 173.006 175.328 -0.226 0.000 1.167 106 H CA -1.866 54.041 56.048 -0.234 0.000 1.197 106 H CB 2.100 31.708 29.762 -0.256 0.000 1.840 106 H HN 0.128 nan 8.280 nan 0.000 0.540 107 P HA -0.056 nan 4.420 nan 0.000 0.218 107 P C 0.878 178.199 177.300 0.035 0.000 1.148 107 P CA 1.361 64.265 63.100 -0.327 0.000 0.822 107 P CB 0.005 31.351 31.700 -0.590 0.000 0.784 108 F N -2.075 117.944 119.950 0.114 0.000 2.727 108 F HA 0.186 4.715 4.527 0.004 0.000 0.302 108 F C 0.887 176.480 175.800 -0.344 0.000 1.097 108 F CA -0.635 57.318 58.000 -0.078 0.000 1.330 108 F CB 0.237 39.226 39.000 -0.018 0.000 1.084 108 F HN -0.228 nan 8.300 nan 0.000 0.578 109 L N 1.097 122.242 121.223 -0.129 0.000 2.264 109 L HA 0.218 4.561 4.340 0.004 0.000 0.289 109 L C 1.143 177.929 176.870 -0.139 0.000 1.044 109 L CA -0.544 54.114 54.840 -0.304 0.000 0.807 109 L CB 0.825 42.688 42.059 -0.327 0.000 1.192 109 L HN 0.121 nan 8.230 nan 0.000 0.425 110 H N 3.583 122.609 119.070 -0.074 0.000 2.462 110 H HA 0.058 4.616 4.556 0.004 0.000 0.292 110 H C 0.393 175.710 175.328 -0.017 0.000 1.049 110 H CA 0.633 56.657 56.048 -0.041 0.000 1.334 110 H CB 0.231 29.954 29.762 -0.066 0.000 1.404 110 H HN 0.563 nan 8.280 nan 0.000 0.544 111 R N -1.159 119.396 120.500 0.093 0.000 2.733 111 R HA 0.423 4.766 4.340 0.004 0.000 0.272 111 R C -1.712 174.646 176.300 0.097 0.000 1.029 111 R CA -1.009 55.113 56.100 0.036 0.000 0.888 111 R CB 1.748 32.035 30.300 -0.022 0.000 1.251 111 R HN 0.052 nan 8.270 nan 0.000 0.464 112 Y N -2.347 117.936 120.300 -0.028 0.000 2.656 112 Y HA 0.480 5.033 4.550 0.005 0.000 0.334 112 Y C -1.592 174.343 175.900 0.059 0.000 1.179 112 Y CA -1.695 56.396 58.100 -0.014 0.000 1.050 112 Y CB 0.669 39.099 38.460 -0.050 0.000 1.308 112 Y HN 0.600 nan 8.280 nan 0.000 0.456 113 Y N 2.971 123.318 120.300 0.078 0.000 2.569 113 Y HA 0.285 4.837 4.550 0.003 0.000 0.332 113 Y C -0.497 175.409 175.900 0.011 0.000 1.120 113 Y CA -0.573 57.520 58.100 -0.011 0.000 1.416 113 Y CB 0.746 39.190 38.460 -0.027 0.000 1.210 113 Y HN 0.684 nan 8.280 nan 0.000 0.528 114 Q N 7.407 127.118 119.800 -0.147 0.000 2.466 114 Q HA 0.271 4.613 4.340 0.004 0.000 0.242 114 Q C 0.840 176.545 176.000 -0.490 0.000 1.046 114 Q CA -0.445 55.193 55.803 -0.275 0.000 0.841 114 Q CB 1.050 29.669 28.738 -0.199 0.000 1.193 114 Q HN 0.811 nan 8.270 nan 0.000 0.508 115 R N 1.105 121.131 120.500 -0.789 0.000 2.148 115 R HA -0.168 4.175 4.340 0.004 0.000 0.227 115 R C 2.118 178.125 176.300 -0.489 0.000 1.103 115 R CA 1.201 56.726 56.100 -0.958 0.000 0.983 115 R CB 0.164 29.640 30.300 -1.372 0.000 0.874 115 R HN 0.591 nan 8.270 nan 0.000 0.451 116 Q N 0.941 120.553 119.800 -0.314 0.000 2.364 116 Q HA -0.122 4.221 4.340 0.004 0.000 0.207 116 Q C 1.454 177.399 176.000 -0.092 0.000 0.970 116 Q CA 1.385 57.095 55.803 -0.155 0.000 0.888 116 Q CB -0.026 28.647 28.738 -0.109 0.000 0.951 116 Q HN 0.425 nan 8.270 nan 0.000 0.469 117 L N 0.853 122.013 121.223 -0.105 0.000 2.592 117 L HA 0.227 4.570 4.340 0.004 0.000 0.227 117 L C 0.848 177.714 176.870 -0.006 0.000 1.127 117 L CA -0.143 54.668 54.840 -0.048 0.000 0.884 117 L CB 0.420 42.446 42.059 -0.054 0.000 1.065 117 L HN 0.001 nan 8.230 nan 0.000 0.457 118 S N -0.548 115.155 115.700 0.005 0.000 2.438 118 S HA 0.177 4.650 4.470 0.004 0.000 0.316 118 S C 1.181 175.849 174.600 0.114 0.000 1.084 118 S CA -0.481 57.772 58.200 0.087 0.000 1.107 118 S CB 1.270 64.574 63.200 0.174 0.000 0.981 118 S HN 0.299 nan 8.310 nan 0.000 0.466 119 S N 2.993 118.749 115.700 0.092 0.000 2.489 119 S HA -0.078 4.394 4.470 0.004 0.000 0.228 119 S C 1.444 176.103 174.600 0.099 0.000 0.995 119 S CA 1.033 59.284 58.200 0.084 0.000 0.934 119 S CB -0.658 62.575 63.200 0.055 0.000 0.771 119 S HN 0.840 nan 8.310 nan 0.000 0.522 120 T N -2.351 112.276 114.554 0.122 0.000 3.086 120 T HA 0.205 4.557 4.350 0.004 0.000 0.250 120 T C 0.322 175.110 174.700 0.147 0.000 1.074 120 T CA -0.542 61.625 62.100 0.111 0.000 0.988 120 T CB -0.726 68.201 68.868 0.099 0.000 0.988 120 T HN 0.436 nan 8.240 nan 0.000 0.530 121 Y N 3.251 123.599 120.300 0.080 0.000 2.620 121 Y HA 0.358 4.909 4.550 0.003 0.000 0.330 121 Y C 0.440 176.376 175.900 0.061 0.000 1.186 121 Y CA -1.001 57.155 58.100 0.093 0.000 1.467 121 Y CB 0.444 38.947 38.460 0.071 0.000 1.262 121 Y HN 0.029 nan 8.280 nan 0.000 0.550 122 R N 5.748 125.845 120.500 -0.671 0.000 2.476 122 R HA 0.189 4.531 4.340 0.004 0.000 0.305 122 R C -1.627 174.152 176.300 -0.867 0.000 0.965 122 R CA -0.719 55.002 56.100 -0.632 0.000 0.867 122 R CB 1.040 31.191 30.300 -0.247 0.000 1.176 122 R HN 0.863 nan 8.270 nan 0.000 0.447 123 D N 3.891 123.853 120.400 -0.729 0.000 2.350 123 D HA 0.083 4.726 4.640 0.004 0.000 0.249 123 D C 0.807 177.026 176.300 -0.135 0.000 1.119 123 D CA -0.136 53.669 54.000 -0.325 0.000 0.886 123 D CB 1.118 41.890 40.800 -0.046 0.000 1.195 123 D HN 0.584 nan 8.370 nan 0.000 0.437 124 L N 3.354 124.550 121.223 -0.045 0.000 2.607 124 L HA 0.235 4.577 4.340 0.004 0.000 0.228 124 L C 0.825 177.704 176.870 0.015 0.000 1.123 124 L CA -0.171 54.663 54.840 -0.011 0.000 0.890 124 L CB -0.104 41.965 42.059 0.016 0.000 1.103 124 L HN 0.474 nan 8.230 nan 0.000 0.468 125 R N 0.835 121.352 120.500 0.029 0.000 3.333 125 R HA -0.202 4.141 4.340 0.004 0.000 0.256 125 R C -0.282 176.042 176.300 0.040 0.000 1.010 125 R CA 0.456 56.578 56.100 0.036 0.000 0.680 125 R CB -1.489 28.824 30.300 0.022 0.000 1.102 125 R HN 0.117 nan 8.270 nan 0.000 0.440 126 K N -0.138 120.295 120.400 0.054 0.000 2.550 126 K HA 0.452 4.774 4.320 0.004 0.000 0.252 126 K C -0.232 176.414 176.600 0.076 0.000 0.943 126 K CA -0.000 56.320 56.287 0.056 0.000 0.806 126 K CB 1.881 34.412 32.500 0.052 0.000 1.289 126 K HN 0.171 nan 8.250 nan 0.000 0.435 127 G N 1.288 110.131 108.800 0.071 0.000 2.504 127 G HA2 0.583 4.545 3.960 0.004 0.000 0.288 127 G HA3 0.583 4.545 3.960 0.004 0.000 0.288 127 G C -1.217 173.745 174.900 0.102 0.000 1.182 127 G CA -0.423 44.731 45.100 0.091 0.000 0.894 127 G HN 0.557 nan 8.290 nan 0.000 0.521 128 V N 0.627 120.627 119.914 0.142 0.000 2.932 128 V HA 0.722 4.844 4.120 0.004 0.000 0.307 128 V C -2.079 174.083 176.094 0.113 0.000 1.147 128 V CA -0.967 61.410 62.300 0.129 0.000 0.951 128 V CB 1.980 33.913 31.823 0.183 0.000 1.031 128 V HN 0.869 nan 8.190 nan 0.000 0.426 129 Y N 5.136 125.312 120.300 -0.208 0.000 2.406 129 Y HA 0.802 5.354 4.550 0.004 0.000 0.340 129 Y C -1.409 174.093 175.900 -0.662 0.000 0.975 129 Y CA -0.839 57.030 58.100 -0.385 0.000 1.056 129 Y CB 2.202 40.522 38.460 -0.233 0.000 1.210 129 Y HN 0.475 nan 8.280 nan 0.000 0.448 130 V N 8.918 127.800 119.914 -1.720 0.000 2.447 130 V HA 0.458 4.581 4.120 0.004 0.000 0.292 130 V C -2.574 172.450 176.094 -1.783 0.000 1.021 130 V CA -1.620 59.622 62.300 -1.764 0.000 0.850 130 V CB 1.927 32.600 31.823 -1.917 0.000 1.005 130 V HN 0.678 nan 8.190 nan 0.000 0.426 131 P HA 0.448 nan 4.420 nan 0.000 0.300 131 P C -1.300 175.653 177.300 -0.579 0.000 1.356 131 P CA -0.341 62.270 63.100 -0.815 0.000 0.823 131 P CB 0.856 32.250 31.700 -0.509 0.000 0.934 132 Y N 0.509 120.679 120.300 -0.216 0.000 2.436 132 Y HA 0.225 4.777 4.550 0.004 0.000 0.336 132 Y C 2.478 178.356 175.900 -0.036 0.000 1.318 132 Y CA -0.246 57.804 58.100 -0.084 0.000 1.493 132 Y CB -0.456 38.008 38.460 0.007 0.000 1.547 132 Y HN 0.202 nan 8.280 nan 0.000 0.549 133 T N -0.547 114.119 114.554 0.187 0.000 2.684 133 T HA -0.211 4.142 4.350 0.004 0.000 0.267 133 T C 0.430 175.193 174.700 0.105 0.000 1.036 133 T CA 1.398 63.554 62.100 0.093 0.000 1.148 133 T CB -0.179 68.723 68.868 0.056 0.000 0.863 133 T HN 0.465 nan 8.240 nan 0.000 0.436 134 Q N 0.098 119.987 119.800 0.148 0.000 2.333 134 Q HA 0.478 4.821 4.340 0.004 0.000 0.268 134 Q C -0.274 175.877 176.000 0.252 0.000 1.007 134 Q CA -0.227 55.667 55.803 0.152 0.000 0.810 134 Q CB 1.298 30.103 28.738 0.112 0.000 1.264 134 Q HN 0.479 nan 8.270 nan 0.000 0.452 135 G N 2.795 111.739 108.800 0.240 0.000 2.730 135 G HA2 -0.173 3.789 3.960 0.004 0.000 0.686 135 G HA3 -0.173 3.789 3.960 0.004 0.000 0.686 135 G C -1.425 173.631 174.900 0.260 0.000 1.343 135 G CA -0.215 45.079 45.100 0.324 0.000 0.826 135 G HN 0.810 nan 8.290 nan 0.000 0.582 136 K N -0.692 119.806 120.400 0.163 0.000 2.568 136 K HA 0.765 5.088 4.320 0.004 0.000 0.273 136 K C -0.527 176.011 176.600 -0.103 0.000 0.951 136 K CA -1.068 55.129 56.287 -0.150 0.000 0.854 136 K CB 1.979 34.392 32.500 -0.145 0.000 1.424 136 K HN 1.475 nan 8.250 nan 0.000 0.427 137 W N 0.439 121.547 121.300 -0.321 0.000 3.062 137 W HA 0.633 5.297 4.660 0.005 0.000 0.336 137 W C -1.457 175.019 176.519 -0.072 0.000 1.224 137 W CA -0.642 56.568 57.345 -0.224 0.000 1.159 137 W CB 1.327 30.518 29.460 -0.448 0.000 1.454 137 W HN 0.706 nan 8.180 nan 0.000 0.569 138 E N 0.277 120.746 120.200 0.449 0.000 2.266 138 E HA 0.644 4.997 4.350 0.004 0.000 0.268 138 E C -0.519 176.337 176.600 0.426 0.000 0.879 138 E CA -0.551 56.078 56.400 0.381 0.000 0.762 138 E CB 2.735 32.575 29.700 0.234 0.000 1.199 138 E HN 0.763 nan 8.360 nan 0.000 0.422 139 G N 1.649 110.678 108.800 0.383 0.000 2.606 139 G HA2 0.330 4.292 3.960 0.004 0.000 0.300 139 G HA3 0.330 4.292 3.960 0.004 0.000 0.300 139 G C -1.614 173.408 174.900 0.203 0.000 1.360 139 G CA -0.615 44.646 45.100 0.267 0.000 0.783 139 G HN 0.400 nan 8.290 nan 0.000 0.484 140 E N -0.195 120.097 120.200 0.154 0.000 2.171 140 E HA 0.605 4.958 4.350 0.004 0.000 0.271 140 E C -0.439 176.255 176.600 0.157 0.000 0.916 140 E CA -0.615 55.870 56.400 0.142 0.000 0.774 140 E CB 1.303 31.078 29.700 0.125 0.000 1.128 140 E HN 0.422 nan 8.360 nan 0.000 0.403 141 L N 3.548 124.859 121.223 0.145 0.000 2.397 141 L HA 0.686 5.029 4.340 0.004 0.000 0.271 141 L C 0.804 177.757 176.870 0.138 0.000 1.148 141 L CA 0.146 55.068 54.840 0.137 0.000 0.825 141 L CB 1.021 43.147 42.059 0.112 0.000 1.117 141 L HN 0.731 nan 8.230 nan 0.000 0.456 142 G N 0.594 109.483 108.800 0.148 0.000 2.663 142 G HA2 0.643 4.606 3.960 0.004 0.000 0.299 142 G HA3 0.643 4.606 3.960 0.004 0.000 0.299 142 G C -1.216 173.735 174.900 0.086 0.000 1.372 142 G CA -0.143 45.010 45.100 0.089 0.000 0.781 142 G HN 0.560 nan 8.290 nan 0.000 0.491 143 T N -2.137 112.427 114.554 0.017 0.000 2.906 143 T HA 0.775 5.128 4.350 0.004 0.000 0.295 143 T C -1.450 173.320 174.700 0.117 0.000 1.075 143 T CA -0.607 61.539 62.100 0.076 0.000 1.005 143 T CB 2.908 71.799 68.868 0.037 0.000 1.136 143 T HN 0.673 nan 8.240 nan 0.000 0.498 144 D N -0.327 120.165 120.400 0.152 0.000 2.725 144 D HA 0.308 4.950 4.640 0.004 0.000 0.292 144 D C -1.091 175.295 176.300 0.144 0.000 1.288 144 D CA -0.646 53.459 54.000 0.176 0.000 0.784 144 D CB 1.532 42.502 40.800 0.283 0.000 1.308 144 D HN 0.696 nan 8.370 nan 0.000 0.429 145 L N 0.916 122.216 121.223 0.128 0.000 2.349 145 L HA 0.535 4.877 4.340 0.004 0.000 0.275 145 L C -0.160 176.782 176.870 0.119 0.000 1.115 145 L CA -0.557 54.346 54.840 0.106 0.000 0.820 145 L CB 1.153 43.260 42.059 0.080 0.000 1.135 145 L HN 0.096 nan 8.230 nan 0.000 0.445 146 V N 1.970 121.968 119.914 0.139 0.000 2.709 146 V HA 0.548 4.670 4.120 0.004 0.000 0.308 146 V C -0.365 175.802 176.094 0.123 0.000 1.062 146 V CA -0.449 61.945 62.300 0.158 0.000 0.901 146 V CB 2.157 34.150 31.823 0.284 0.000 1.003 146 V HN 0.841 nan 8.190 nan 0.000 0.425 147 S N 3.686 119.429 115.700 0.070 0.000 2.595 147 S HA 0.740 5.213 4.470 0.004 0.000 0.281 147 S C -0.836 173.771 174.600 0.012 0.000 1.117 147 S CA -0.568 57.660 58.200 0.046 0.000 0.873 147 S CB 2.018 65.231 63.200 0.023 0.000 1.108 147 S HN 0.561 nan 8.310 nan 0.000 0.477 148 I N 2.758 123.335 120.570 0.011 0.000 2.464 148 I HA 0.282 4.455 4.170 0.004 0.000 0.277 148 I C -2.073 174.028 176.117 -0.028 0.000 1.040 148 I CA -2.240 59.055 61.300 -0.007 0.000 1.153 148 I CB 1.877 39.884 38.000 0.012 0.000 1.274 148 I HN 0.380 nan 8.210 nan 0.000 0.469 149 P HA -0.174 nan 4.420 nan 0.000 0.216 149 P C 0.762 177.867 177.300 -0.325 0.000 1.150 149 P CA 1.559 64.524 63.100 -0.225 0.000 0.843 149 P CB 0.072 31.587 31.700 -0.309 0.000 0.787 150 H N -1.669 117.418 119.070 0.027 0.000 2.503 150 H HA 0.455 5.015 4.556 0.006 0.000 0.296 150 H C 1.102 176.449 175.328 0.031 0.000 1.097 150 H CA 0.129 56.194 56.048 0.029 0.000 1.055 150 H CB 0.037 29.816 29.762 0.029 0.000 1.580 150 H HN 0.108 nan 8.280 nan 0.000 0.546 151 G N 0.821 109.674 108.800 0.089 0.000 3.257 151 G HA2 0.345 4.308 3.960 0.004 0.000 0.205 151 G HA3 0.345 4.308 3.960 0.004 0.000 0.205 151 G C -2.608 172.328 174.900 0.060 0.000 1.234 151 G CA -1.488 43.661 45.100 0.082 0.000 0.918 151 G HN -0.089 nan 8.290 nan 0.000 0.602 152 P HA 0.142 nan 4.420 nan 0.000 0.266 152 P C -0.619 176.695 177.300 0.024 0.000 1.195 152 P CA 0.094 63.219 63.100 0.041 0.000 0.768 152 P CB 0.493 32.214 31.700 0.035 0.000 0.838 153 Q N 2.006 121.816 119.800 0.017 0.000 3.027 153 Q HA 0.221 4.564 4.340 0.004 0.000 0.260 153 Q C 0.102 176.102 176.000 0.001 0.000 1.379 153 Q CA -0.046 55.761 55.803 0.006 0.000 1.038 153 Q CB -0.352 28.390 28.738 0.007 0.000 1.578 153 Q HN 0.301 nan 8.270 nan 0.000 0.571 154 V N -2.161 117.752 119.914 -0.001 0.000 3.158 154 V HA 0.812 4.934 4.120 0.004 0.000 0.311 154 V C -0.231 175.861 176.094 -0.003 0.000 1.181 154 V CA -0.864 61.428 62.300 -0.014 0.000 1.054 154 V CB 2.434 34.234 31.823 -0.038 0.000 1.085 154 V HN 0.198 nan 8.190 nan 0.000 0.446 155 T N 1.228 115.775 114.554 -0.011 0.000 2.881 155 T HA 0.693 5.045 4.350 0.004 0.000 0.291 155 T C -0.789 173.906 174.700 -0.008 0.000 0.990 155 T CA -0.344 61.761 62.100 0.008 0.000 0.976 155 T CB 1.458 70.333 68.868 0.013 0.000 0.970 155 T HN 0.786 nan 8.240 nan 0.000 0.438 156 V N 3.273 123.196 119.914 0.014 0.000 2.555 156 V HA 0.553 4.676 4.120 0.004 0.000 0.302 156 V C 0.267 176.379 176.094 0.031 0.000 1.038 156 V CA -1.152 61.131 62.300 -0.029 0.000 0.887 156 V CB 1.868 33.617 31.823 -0.123 0.000 0.991 156 V HN 0.731 nan 8.190 nan 0.000 0.434 157 R N 2.743 123.248 120.500 0.008 0.000 2.234 157 R HA 0.699 5.042 4.340 0.004 0.000 0.324 157 R C -0.376 175.957 176.300 0.055 0.000 1.054 157 R CA 0.075 56.202 56.100 0.046 0.000 0.912 157 R CB 0.826 31.141 30.300 0.025 0.000 1.030 157 R HN 0.950 nan 8.270 nan 0.000 0.455 158 A N 4.073 126.974 122.820 0.136 0.000 2.515 158 A HA 0.418 4.741 4.320 0.004 0.000 0.296 158 A C -1.133 176.582 177.584 0.217 0.000 1.094 158 A CA -1.069 51.083 52.037 0.191 0.000 0.718 158 A CB 1.372 20.598 19.000 0.376 0.000 1.307 158 A HN 0.773 nan 8.150 nan 0.000 0.408 159 N N 0.374 119.201 118.700 0.213 0.000 2.492 159 N HA 0.393 5.136 4.740 0.004 0.000 0.260 159 N C -0.875 174.772 175.510 0.229 0.000 1.215 159 N CA 0.677 53.841 53.050 0.189 0.000 0.923 159 N CB 0.578 39.163 38.487 0.164 0.000 1.092 159 N HN 0.520 nan 8.380 nan 0.000 0.448 160 I N 0.774 121.412 120.570 0.115 0.000 2.534 160 I HA 0.297 4.469 4.170 0.004 0.000 0.288 160 I C -0.376 175.730 176.117 -0.018 0.000 1.077 160 I CA -1.009 60.246 61.300 -0.075 0.000 1.051 160 I CB 1.970 39.861 38.000 -0.182 0.000 1.234 160 I HN 0.363 nan 8.210 nan 0.000 0.425 161 A N 4.912 127.671 122.820 -0.102 0.000 2.269 161 A HA 0.753 5.076 4.320 0.004 0.000 0.302 161 A C 0.272 177.765 177.584 -0.152 0.000 1.266 161 A CA -0.394 51.609 52.037 -0.057 0.000 0.894 161 A CB 0.480 19.459 19.000 -0.036 0.000 1.147 161 A HN 0.808 nan 8.150 nan 0.000 0.537 162 A N 4.029 126.858 122.820 0.015 0.000 2.343 162 A HA 0.527 4.849 4.320 0.004 0.000 0.305 162 A C 0.087 177.672 177.584 0.002 0.000 1.308 162 A CA -0.302 51.765 52.037 0.049 0.000 0.949 162 A CB -0.450 18.612 19.000 0.104 0.000 1.148 162 A HN 0.768 nan 8.150 nan 0.000 0.545 163 I N 3.500 124.033 120.570 -0.063 0.000 2.436 163 I HA 0.068 4.240 4.170 0.004 0.000 0.289 163 I C 1.510 177.678 176.117 0.086 0.000 1.083 163 I CA 0.331 61.623 61.300 -0.013 0.000 1.372 163 I CB 1.050 39.010 38.000 -0.067 0.000 1.408 163 I HN 0.835 nan 8.210 nan 0.000 0.516 164 T N 0.947 115.568 114.554 0.112 0.000 2.971 164 T HA 0.209 4.562 4.350 0.004 0.000 0.252 164 T C 0.368 175.133 174.700 0.108 0.000 1.022 164 T CA -0.199 61.947 62.100 0.078 0.000 0.980 164 T CB 0.417 69.317 68.868 0.054 0.000 1.044 164 T HN 0.621 nan 8.240 nan 0.000 0.501 165 E N 0.898 121.198 120.200 0.166 0.000 2.366 165 E HA 0.545 4.897 4.350 0.004 0.000 0.278 165 E C -1.583 175.160 176.600 0.239 0.000 0.923 165 E CA -0.686 55.822 56.400 0.180 0.000 0.761 165 E CB 2.177 31.955 29.700 0.130 0.000 1.231 165 E HN 0.346 nan 8.360 nan 0.000 0.443 166 S N 2.249 118.100 115.700 0.252 0.000 2.565 166 S HA 0.515 4.988 4.470 0.004 0.000 0.269 166 S C -1.627 173.116 174.600 0.238 0.000 1.153 166 S CA -1.022 57.327 58.200 0.249 0.000 0.835 166 S CB 1.833 65.170 63.200 0.229 0.000 1.122 166 S HN 0.470 nan 8.310 nan 0.000 0.462 167 D N 0.314 120.846 120.400 0.219 0.000 2.686 167 D HA 0.406 5.048 4.640 0.004 0.000 0.249 167 D C -0.739 175.697 176.300 0.226 0.000 1.260 167 D CA -0.404 53.717 54.000 0.201 0.000 0.910 167 D CB 0.816 41.707 40.800 0.152 0.000 1.323 167 D HN 0.728 nan 8.370 nan 0.000 0.561 168 K N 2.119 122.661 120.400 0.237 0.000 3.069 168 K HA -0.254 4.069 4.320 0.004 0.000 0.267 168 K C 0.133 176.894 176.600 0.268 0.000 1.082 168 K CA 0.623 57.050 56.287 0.233 0.000 0.782 168 K CB -1.349 31.261 32.500 0.183 0.000 1.230 168 K HN 0.431 nan 8.250 nan 0.000 0.488 169 F N 0.286 120.282 119.950 0.077 0.000 2.387 169 F HA 0.266 4.795 4.527 0.004 0.000 0.278 169 F C 0.684 176.473 175.800 -0.018 0.000 1.010 169 F CA 0.006 58.011 58.000 0.009 0.000 1.236 169 F CB 0.222 39.144 39.000 -0.130 0.000 1.137 169 F HN -0.054 nan 8.300 nan 0.000 0.604 170 F N 2.103 121.979 119.950 -0.123 0.000 2.518 170 F HA 0.241 4.771 4.527 0.004 0.000 0.359 170 F C 0.133 175.818 175.800 -0.192 0.000 1.118 170 F CA -0.014 57.718 58.000 -0.446 0.000 1.287 170 F CB 0.219 38.936 39.000 -0.470 0.000 1.132 170 F HN -0.235 nan 8.300 nan 0.000 0.587 171 I N 2.311 122.689 120.570 -0.321 0.000 2.404 171 I HA 0.149 4.322 4.170 0.004 0.000 0.293 171 I C -0.176 175.604 176.117 -0.562 0.000 0.992 171 I CA -0.879 60.228 61.300 -0.321 0.000 1.149 171 I CB 1.722 39.550 38.000 -0.287 0.000 1.315 171 I HN 0.558 nan 8.210 nan 0.000 0.446 172 Q N 4.714 123.938 119.800 -0.960 0.000 2.239 172 Q HA 0.170 4.513 4.340 0.004 0.000 0.286 172 Q C 0.972 176.651 176.000 -0.536 0.000 1.102 172 Q CA 1.118 56.238 55.803 -1.137 0.000 0.936 172 Q CB 0.366 28.313 28.738 -1.318 0.000 1.127 172 Q HN 0.986 nan 8.270 nan 0.000 0.380 173 G N 2.606 111.162 108.800 -0.407 0.000 2.137 173 G HA2 -0.310 3.652 3.960 0.004 0.000 0.237 173 G HA3 -0.310 3.652 3.960 0.004 0.000 0.237 173 G C 0.565 175.344 174.900 -0.202 0.000 1.002 173 G CA 0.561 45.529 45.100 -0.220 0.000 0.702 173 G HN 0.829 nan 8.290 nan 0.000 0.515 174 S N -0.485 115.004 115.700 -0.351 0.000 2.478 174 S HA 0.084 4.557 4.470 0.004 0.000 0.222 174 S C 1.501 175.959 174.600 -0.236 0.000 1.008 174 S CA 1.103 59.111 58.200 -0.321 0.000 0.928 174 S CB -0.077 62.697 63.200 -0.710 0.000 0.781 174 S HN 0.961 nan 8.310 nan 0.000 0.518 175 N N 0.757 119.265 118.700 -0.320 0.000 2.909 175 N HA -0.099 4.644 4.740 0.004 0.000 0.242 175 N C -0.432 174.773 175.510 -0.507 0.000 0.975 175 N CA 1.543 54.434 53.050 -0.266 0.000 0.921 175 N CB -1.775 36.652 38.487 -0.099 0.000 1.112 175 N HN 0.888 nan 8.380 nan 0.000 0.581 176 W N 0.140 121.161 121.300 -0.465 0.000 2.639 176 W HA 0.677 5.339 4.660 0.003 0.000 0.347 176 W C 0.229 176.637 176.519 -0.186 0.000 1.067 176 W CA -0.535 56.568 57.345 -0.404 0.000 1.218 176 W CB 0.496 29.782 29.460 -0.290 0.000 1.393 176 W HN -0.171 nan 8.180 nan 0.000 0.557 177 E N 1.184 121.532 120.200 0.247 0.000 2.601 177 E HA 0.347 4.699 4.350 0.004 0.000 0.219 177 E C 0.522 177.365 176.600 0.404 0.000 0.964 177 E CA 0.026 56.514 56.400 0.148 0.000 1.050 177 E CB 1.465 31.164 29.700 -0.001 0.000 1.068 177 E HN 0.658 nan 8.360 nan 0.000 0.496 178 G N 0.080 109.193 108.800 0.522 0.000 2.606 178 G HA2 0.615 4.578 3.960 0.004 0.000 0.300 178 G HA3 0.615 4.578 3.960 0.004 0.000 0.300 178 G C -1.797 173.245 174.900 0.238 0.000 1.360 178 G CA -0.677 44.654 45.100 0.385 0.000 0.783 178 G HN 0.055 nan 8.290 nan 0.000 0.484 179 I N -0.554 120.120 120.570 0.173 0.000 2.722 179 I HA 0.675 4.847 4.170 0.004 0.000 0.295 179 I C -1.766 174.463 176.117 0.187 0.000 1.161 179 I CA -1.199 60.147 61.300 0.077 0.000 1.032 179 I CB 2.204 40.287 38.000 0.139 0.000 1.244 179 I HN 0.485 nan 8.210 nan 0.000 0.421 180 L N 7.517 128.764 121.223 0.040 0.000 2.324 180 L HA 0.651 4.993 4.340 0.004 0.000 0.274 180 L C -0.067 176.777 176.870 -0.044 0.000 1.012 180 L CA -0.053 54.763 54.840 -0.040 0.000 0.859 180 L CB 1.075 42.948 42.059 -0.310 0.000 1.224 180 L HN 0.632 nan 8.230 nan 0.000 0.429 181 G N 5.081 113.923 108.800 0.069 0.000 2.360 181 G HA2 0.366 4.329 3.960 0.004 0.000 0.279 181 G HA3 0.366 4.329 3.960 0.004 0.000 0.279 181 G C 0.436 175.340 174.900 0.007 0.000 1.189 181 G CA -0.359 44.777 45.100 0.061 0.000 0.941 181 G HN 0.730 nan 8.290 nan 0.000 0.445 182 L N 1.974 123.160 121.223 -0.062 0.000 2.607 182 L HA 0.258 4.600 4.340 0.004 0.000 0.228 182 L C 1.872 178.727 176.870 -0.025 0.000 1.123 182 L CA -0.131 54.635 54.840 -0.123 0.000 0.890 182 L CB -0.028 41.778 42.059 -0.421 0.000 1.103 182 L HN 0.595 nan 8.230 nan 0.000 0.468 183 A N -0.891 121.886 122.820 -0.071 0.000 2.336 183 A HA 0.421 4.744 4.320 0.004 0.000 0.278 183 A C -0.682 176.678 177.584 -0.373 0.000 1.371 183 A CA -0.145 51.664 52.037 -0.380 0.000 0.842 183 A CB 0.042 18.884 19.000 -0.263 0.000 1.363 183 A HN 0.088 nan 8.150 nan 0.000 0.517 184 Y N -1.880 118.315 120.300 -0.176 0.000 2.374 184 Y HA 0.436 4.989 4.550 0.004 0.000 0.322 184 Y C 1.615 177.503 175.900 -0.020 0.000 1.275 184 Y CA 0.170 58.236 58.100 -0.058 0.000 1.307 184 Y CB 1.034 39.467 38.460 -0.045 0.000 1.282 184 Y HN 0.645 nan 8.280 nan 0.000 0.509 185 A N 0.546 123.486 122.820 0.200 0.000 2.024 185 A HA -0.218 4.104 4.320 0.004 0.000 0.220 185 A C 1.938 179.578 177.584 0.093 0.000 1.164 185 A CA 1.859 53.967 52.037 0.119 0.000 0.643 185 A CB -0.731 18.334 19.000 0.110 0.000 0.806 185 A HN 0.969 nan 8.150 nan 0.000 0.451 186 E N -0.057 120.214 120.200 0.119 0.000 2.219 186 E HA -0.186 4.167 4.350 0.004 0.000 0.198 186 E C 1.463 178.114 176.600 0.086 0.000 0.998 186 E CA 1.516 57.977 56.400 0.103 0.000 0.818 186 E CB -0.222 29.563 29.700 0.143 0.000 0.741 186 E HN 0.868 nan 8.360 nan 0.000 0.477 187 I N -3.013 117.571 120.570 0.023 0.000 3.941 187 I HA 0.398 4.571 4.170 0.004 0.000 0.335 187 I C 0.458 176.536 176.117 -0.066 0.000 1.402 187 I CA -0.637 60.617 61.300 -0.077 0.000 1.112 187 I CB 0.487 38.261 38.000 -0.377 0.000 1.043 187 I HN -0.127 nan 8.210 nan 0.000 0.395 188 A N 2.176 124.992 122.820 -0.008 0.000 2.445 188 A HA 0.540 4.862 4.320 0.004 0.000 0.242 188 A C 0.153 177.735 177.584 -0.003 0.000 1.075 188 A CA -0.230 51.815 52.037 0.013 0.000 0.777 188 A CB 0.347 19.380 19.000 0.055 0.000 1.013 188 A HN 0.349 nan 8.150 nan 0.000 0.493 189 R N 1.951 122.442 120.500 -0.016 0.000 2.540 189 R HA 0.370 4.713 4.340 0.004 0.000 0.287 189 R C -2.296 174.017 176.300 0.021 0.000 0.980 189 R CA -2.223 53.856 56.100 -0.035 0.000 0.966 189 R CB 0.528 30.745 30.300 -0.138 0.000 1.106 189 R HN 0.417 nan 8.270 nan 0.000 0.480 190 P HA -0.063 nan 4.420 nan 0.000 0.222 190 P C -0.581 176.726 177.300 0.011 0.000 1.153 190 P CA 1.079 64.186 63.100 0.012 0.000 0.798 190 P CB 0.373 32.090 31.700 0.028 0.000 0.796 191 D N -3.163 117.251 120.400 0.022 0.000 2.768 191 D HA 0.082 4.724 4.640 0.004 0.000 0.327 191 D C -0.389 175.930 176.300 0.032 0.000 1.302 191 D CA -0.645 53.368 54.000 0.023 0.000 0.897 191 D CB -0.476 40.338 40.800 0.022 0.000 1.420 191 D HN -0.247 nan 8.370 nan 0.000 0.494 192 D N -1.095 119.325 120.400 0.033 0.000 2.363 192 D HA -0.044 4.599 4.640 0.004 0.000 0.226 192 D C 1.167 177.494 176.300 0.044 0.000 1.020 192 D CA 0.719 54.744 54.000 0.042 0.000 0.892 192 D CB -0.343 40.481 40.800 0.040 0.000 0.900 192 D HN 0.275 nan 8.370 nan 0.000 0.531 193 S N -0.645 115.078 115.700 0.039 0.000 2.527 193 S HA 0.013 4.485 4.470 0.004 0.000 0.222 193 S C 0.797 175.425 174.600 0.047 0.000 0.985 193 S CA -0.581 57.642 58.200 0.038 0.000 0.921 193 S CB -0.440 62.779 63.200 0.030 0.000 0.772 193 S HN 0.218 nan 8.310 nan 0.000 0.529 194 L N 3.339 124.596 121.223 0.056 0.000 2.385 194 L HA 0.360 4.703 4.340 0.004 0.000 0.285 194 L C 0.206 177.126 176.870 0.082 0.000 1.125 194 L CA -0.182 54.701 54.840 0.071 0.000 0.890 194 L CB 0.059 42.166 42.059 0.081 0.000 1.251 194 L HN 0.278 nan 8.230 nan 0.000 0.445 195 E N 6.489 126.734 120.200 0.075 0.000 2.415 195 E HA 0.096 4.449 4.350 0.004 0.000 0.260 195 E C -2.144 174.516 176.600 0.100 0.000 1.016 195 E CA -1.410 55.035 56.400 0.075 0.000 0.924 195 E CB 0.583 30.312 29.700 0.049 0.000 0.961 195 E HN 0.420 nan 8.360 nan 0.000 0.459 196 P HA -0.034 nan 4.420 nan 0.000 0.272 196 P C -0.040 177.345 177.300 0.142 0.000 1.230 196 P CA -0.173 63.014 63.100 0.146 0.000 0.788 196 P CB 0.380 32.155 31.700 0.124 0.000 0.949 197 F N 1.493 121.471 119.950 0.046 0.000 2.095 197 F HA -0.222 4.307 4.527 0.003 0.000 0.298 197 F C 1.970 177.754 175.800 -0.027 0.000 1.104 197 F CA 1.537 59.519 58.000 -0.030 0.000 1.232 197 F CB -0.667 38.213 39.000 -0.200 0.000 0.987 197 F HN 0.196 nan 8.300 nan 0.000 0.475 198 F N 1.323 121.213 119.950 -0.099 0.000 2.186 198 F HA -0.174 4.357 4.527 0.006 0.000 0.299 198 F C 2.337 178.031 175.800 -0.177 0.000 1.090 198 F CA 1.930 59.825 58.000 -0.176 0.000 1.307 198 F CB -0.617 38.368 39.000 -0.025 0.000 1.019 198 F HN 0.025 nan 8.300 nan 0.000 0.489 199 D N -0.688 119.727 120.400 0.025 0.000 2.123 199 D HA -0.168 4.474 4.640 0.004 0.000 0.196 199 D C 2.323 178.528 176.300 -0.158 0.000 0.992 199 D CA 1.706 55.699 54.000 -0.013 0.000 0.833 199 D CB -0.133 40.703 40.800 0.061 0.000 0.954 199 D HN 0.270 nan 8.370 nan 0.000 0.455 200 S N 0.862 116.419 115.700 -0.237 0.000 2.368 200 S HA -0.127 4.345 4.470 0.004 0.000 0.224 200 S C 1.923 176.285 174.600 -0.398 0.000 1.029 200 S CA 0.286 58.322 58.200 -0.272 0.000 0.988 200 S CB -0.208 62.837 63.200 -0.258 0.000 0.838 200 S HN 0.151 nan 8.310 nan 0.000 0.462 201 L N 2.005 122.831 121.223 -0.661 0.000 2.012 201 L HA -0.051 4.291 4.340 0.004 0.000 0.210 201 L C 2.172 178.761 176.870 -0.468 0.000 1.073 201 L CA 1.678 56.116 54.840 -0.670 0.000 0.748 201 L CB -0.743 40.745 42.059 -0.953 0.000 0.891 201 L HN 0.132 nan 8.230 nan 0.000 0.431 202 V N -0.335 119.299 119.914 -0.468 0.000 2.358 202 V HA -0.268 3.854 4.120 0.004 0.000 0.246 202 V C 2.574 178.568 176.094 -0.167 0.000 1.047 202 V CA 1.991 64.122 62.300 -0.281 0.000 1.035 202 V CB -0.672 31.042 31.823 -0.181 0.000 0.658 202 V HN 0.456 nan 8.190 nan 0.000 0.452 203 K N -0.353 119.954 120.400 -0.156 0.000 2.148 203 K HA -0.142 4.180 4.320 0.004 0.000 0.204 203 K C 2.071 178.595 176.600 -0.126 0.000 1.050 203 K CA 1.278 57.502 56.287 -0.104 0.000 0.942 203 K CB -0.095 32.356 32.500 -0.082 0.000 0.724 203 K HN 0.536 nan 8.250 nan 0.000 0.446 204 Q N -0.038 119.661 119.800 -0.169 0.000 2.384 204 Q HA 0.009 4.351 4.340 0.004 0.000 0.207 204 Q C 0.573 176.448 176.000 -0.208 0.000 0.904 204 Q CA 0.504 56.207 55.803 -0.166 0.000 0.933 204 Q CB 0.988 29.633 28.738 -0.155 0.000 1.077 204 Q HN 0.298 nan 8.270 nan 0.000 0.522 205 T N -4.051 110.365 114.554 -0.230 0.000 2.742 205 T HA 0.288 4.641 4.350 0.004 0.000 0.282 205 T C -0.089 174.457 174.700 -0.257 0.000 1.025 205 T CA -0.756 61.188 62.100 -0.260 0.000 1.020 205 T CB 0.905 69.666 68.868 -0.178 0.000 1.317 205 T HN 0.090 nan 8.240 nan 0.000 0.538 206 H N -0.928 118.111 119.070 -0.052 0.000 2.507 206 H HA 0.474 5.032 4.556 0.004 0.000 0.294 206 H C -0.002 175.308 175.328 -0.030 0.000 1.064 206 H CA -0.540 55.487 56.048 -0.034 0.000 1.138 206 H CB 0.206 29.957 29.762 -0.017 0.000 1.515 206 H HN 0.216 nan 8.280 nan 0.000 0.547 207 V N 3.339 123.269 119.914 0.027 0.000 2.529 207 V HA 0.019 4.142 4.120 0.004 0.000 0.292 207 V C -1.767 174.346 176.094 0.031 0.000 1.028 207 V CA -1.458 60.847 62.300 0.009 0.000 1.074 207 V CB 0.496 32.272 31.823 -0.079 0.000 0.958 207 V HN 0.232 nan 8.190 nan 0.000 0.481 208 P HA 0.047 nan 4.420 nan 0.000 0.268 208 P C -0.050 177.356 177.300 0.176 0.000 1.208 208 P CA -0.217 62.948 63.100 0.107 0.000 0.777 208 P CB 0.320 32.081 31.700 0.103 0.000 0.875 209 N N 2.381 121.196 118.700 0.192 0.000 3.254 209 N HA 0.225 4.968 4.740 0.004 0.000 0.308 209 N C -1.009 174.710 175.510 0.348 0.000 1.281 209 N CA -0.055 53.186 53.050 0.319 0.000 1.212 209 N CB -1.304 37.326 38.487 0.238 0.000 1.478 209 N HN 0.220 nan 8.380 nan 0.000 0.548 210 L N -1.401 120.061 121.223 0.398 0.000 2.775 210 L HA 0.792 5.135 4.340 0.004 0.000 0.263 210 L C -1.355 175.680 176.870 0.276 0.000 1.017 210 L CA -1.405 53.551 54.840 0.194 0.000 0.891 210 L CB 0.749 42.838 42.059 0.050 0.000 1.482 210 L HN -0.023 nan 8.230 nan 0.000 0.410 211 F N -1.584 118.336 119.950 -0.050 0.000 2.643 211 F HA 0.959 5.489 4.527 0.004 0.000 0.314 211 F C -0.695 175.067 175.800 -0.063 0.000 1.096 211 F CA -0.820 57.150 58.000 -0.050 0.000 0.953 211 F CB 1.682 40.572 39.000 -0.183 0.000 1.345 211 F HN 0.571 nan 8.300 nan 0.000 0.468 212 S N 1.504 117.262 115.700 0.097 0.000 2.548 212 S HA 0.790 5.263 4.470 0.004 0.000 0.286 212 S C -1.269 173.367 174.600 0.059 0.000 1.098 212 S CA -0.755 57.368 58.200 -0.129 0.000 0.930 212 S CB 1.850 64.839 63.200 -0.352 0.000 1.070 212 S HN 0.652 nan 8.310 nan 0.000 0.480 213 L N 2.284 123.491 121.223 -0.028 0.000 2.356 213 L HA 0.536 4.878 4.340 0.004 0.000 0.277 213 L C -0.358 176.559 176.870 0.079 0.000 0.996 213 L CA -0.370 54.506 54.840 0.060 0.000 0.822 213 L CB 1.885 43.988 42.059 0.072 0.000 1.256 213 L HN 0.573 nan 8.230 nan 0.000 0.413 214 Q N 5.011 124.903 119.800 0.154 0.000 2.413 214 Q HA 0.473 4.815 4.340 0.004 0.000 0.258 214 Q C -1.603 174.374 176.000 -0.038 0.000 1.037 214 Q CA -0.550 55.347 55.803 0.158 0.000 0.764 214 Q CB 1.103 29.966 28.738 0.208 0.000 1.217 214 Q HN 0.616 nan 8.270 nan 0.000 0.490 215 L N 3.536 124.672 121.223 -0.145 0.000 2.275 215 L HA 0.504 4.846 4.340 0.004 0.000 0.288 215 L C -0.275 176.504 176.870 -0.151 0.000 1.046 215 L CA -0.700 53.889 54.840 -0.419 0.000 0.805 215 L CB 1.044 42.678 42.059 -0.708 0.000 1.193 215 L HN 0.678 nan 8.230 nan 0.000 0.426 231 V N -0.450 119.426 119.914 -0.063 0.000 3.126 231 V HA 1.107 5.230 4.120 0.004 0.000 0.314 231 V C 0.356 176.445 176.094 -0.009 0.000 1.138 231 V CA 0.013 62.294 62.300 -0.031 0.000 1.034 231 V CB 1.265 33.046 31.823 -0.070 0.000 1.075 231 V HN 1.700 nan 8.190 nan 0.000 0.442 232 G N -1.248 107.610 108.800 0.097 0.000 2.921 232 G HA2 0.976 4.939 3.960 0.004 0.000 0.291 232 G HA3 0.976 4.939 3.960 0.004 0.000 0.291 232 G C -0.359 174.631 174.900 0.151 0.000 1.370 232 G CA -0.255 44.896 45.100 0.085 0.000 0.847 232 G HN 1.918 nan 8.290 nan 0.000 0.532 233 G N -1.695 107.141 108.800 0.060 0.000 2.317 233 G HA2 0.553 4.515 3.960 0.004 0.000 0.293 233 G HA3 0.553 4.515 3.960 0.004 0.000 0.293 233 G C -1.410 173.492 174.900 0.004 0.000 1.287 233 G CA 0.163 45.272 45.100 0.014 0.000 0.850 233 G HN 1.278 nan 8.290 nan 0.000 0.515 234 S N -0.246 115.462 115.700 0.014 0.000 2.547 234 S HA 0.659 5.131 4.470 0.004 0.000 0.281 234 S C -0.496 174.144 174.600 0.066 0.000 1.118 234 S CA -0.490 57.734 58.200 0.041 0.000 0.947 234 S CB 1.685 64.919 63.200 0.058 0.000 1.053 234 S HN 0.788 nan 8.310 nan 0.000 0.482 235 M N 4.760 124.396 119.600 0.060 0.000 2.072 235 M HA 0.488 4.971 4.480 0.004 0.000 0.331 235 M C -1.677 174.695 176.300 0.120 0.000 1.004 235 M CA -0.665 54.683 55.300 0.080 0.000 0.952 235 M CB 0.219 32.827 32.600 0.014 0.000 1.511 235 M HN 0.453 nan 8.290 nan 0.000 0.422 236 I N 7.112 127.787 120.570 0.175 0.000 2.297 236 I HA 0.306 4.478 4.170 0.004 0.000 0.291 236 I C -0.186 176.060 176.117 0.215 0.000 1.033 236 I CA -0.399 61.008 61.300 0.179 0.000 1.253 236 I CB 0.451 38.573 38.000 0.204 0.000 1.396 236 I HN 0.733 nan 8.210 nan 0.000 0.476 237 I N 5.326 126.019 120.570 0.205 0.000 2.325 237 I HA 0.406 4.579 4.170 0.004 0.000 0.291 237 I C 1.186 177.446 176.117 0.238 0.000 1.019 237 I CA 0.064 61.532 61.300 0.280 0.000 1.302 237 I CB 1.257 39.401 38.000 0.240 0.000 1.401 237 I HN 0.863 nan 8.210 nan 0.000 0.485 238 G N 3.976 112.954 108.800 0.297 0.000 2.176 238 G HA2 -0.082 3.880 3.960 0.004 0.000 0.232 238 G HA3 -0.082 3.880 3.960 0.004 0.000 0.232 238 G C 0.231 175.224 174.900 0.155 0.000 0.986 238 G CA -0.239 44.987 45.100 0.211 0.000 0.643 238 G HN 1.193 nan 8.290 nan 0.000 0.522 239 G N -1.197 107.691 108.800 0.148 0.000 2.428 239 G HA2 0.586 4.549 3.960 0.004 0.000 0.305 239 G HA3 0.586 4.549 3.960 0.004 0.000 0.305 239 G C -1.603 173.354 174.900 0.094 0.000 1.260 239 G CA -0.306 44.855 45.100 0.100 0.000 0.853 239 G HN 0.787 nan 8.290 nan 0.000 0.480 240 I N 0.849 121.455 120.570 0.060 0.000 2.465 240 I HA 0.363 4.535 4.170 0.004 0.000 0.291 240 I C -1.360 174.740 176.117 -0.029 0.000 1.014 240 I CA -0.671 60.677 61.300 0.081 0.000 1.093 240 I CB 2.267 40.277 38.000 0.017 0.000 1.267 240 I HN 0.340 nan 8.210 nan 0.000 0.431 241 D N 4.917 125.352 120.400 0.059 0.000 2.392 241 D HA 0.202 4.844 4.640 0.004 0.000 0.228 241 D C 0.860 177.065 176.300 -0.157 0.000 1.074 241 D CA -0.206 53.750 54.000 -0.074 0.000 0.838 241 D CB 0.798 41.580 40.800 -0.029 0.000 1.067 241 D HN 0.451 nan 8.370 nan 0.000 0.511 242 H N 1.624 120.687 119.070 -0.012 0.000 2.524 242 H HA -0.068 4.491 4.556 0.004 0.000 0.282 242 H C 1.732 176.836 175.328 -0.373 0.000 1.016 242 H CA 0.967 56.874 56.048 -0.234 0.000 1.270 242 H CB 0.226 29.867 29.762 -0.202 0.000 1.394 242 H HN 0.398 nan 8.280 nan 0.000 0.568 243 S N 0.319 115.941 115.700 -0.131 0.000 2.555 243 S HA 0.019 4.492 4.470 0.004 0.000 0.230 243 S C 1.794 176.283 174.600 -0.185 0.000 0.978 243 S CA 0.193 58.307 58.200 -0.143 0.000 0.934 243 S CB -0.356 62.794 63.200 -0.083 0.000 0.766 243 S HN 0.298 nan 8.310 nan 0.000 0.533 244 L N -0.007 121.054 121.223 -0.271 0.000 2.585 244 L HA 0.363 4.705 4.340 0.004 0.000 0.226 244 L C 0.335 177.067 176.870 -0.231 0.000 1.113 244 L CA -0.221 54.424 54.840 -0.326 0.000 0.876 244 L CB -0.142 41.543 42.059 -0.622 0.000 1.072 244 L HN 0.567 nan 8.230 nan 0.000 0.468 245 Y N -1.921 118.200 120.300 -0.299 0.000 2.644 245 Y HA 0.692 5.244 4.550 0.004 0.000 0.338 245 Y C -0.343 175.518 175.900 -0.065 0.000 1.119 245 Y CA -1.451 56.572 58.100 -0.129 0.000 1.060 245 Y CB 0.987 39.433 38.460 -0.023 0.000 1.294 245 Y HN -0.088 nan 8.280 nan 0.000 0.472 246 T N -1.041 113.545 114.554 0.054 0.000 2.930 246 T HA 0.796 5.148 4.350 0.004 0.000 0.290 246 T C 0.377 175.155 174.700 0.129 0.000 1.052 246 T CA -0.272 61.801 62.100 -0.046 0.000 1.017 246 T CB 1.089 69.897 68.868 -0.101 0.000 1.137 246 T HN 2.284 nan 8.240 nan 0.000 0.511 247 G N 1.361 110.199 108.800 0.064 0.000 2.598 247 G HA2 -0.078 3.885 3.960 0.004 0.000 0.244 247 G HA3 -0.078 3.885 3.960 0.004 0.000 0.244 247 G C -0.182 174.839 174.900 0.202 0.000 1.302 247 G CA -0.264 44.907 45.100 0.118 0.000 0.903 247 G HN 1.244 nan 8.290 nan 0.000 0.575 248 S N -0.545 115.251 115.700 0.160 0.000 2.585 248 S HA 0.625 5.098 4.470 0.004 0.000 0.277 248 S C 0.453 175.038 174.600 -0.024 0.000 1.241 248 S CA -0.520 57.702 58.200 0.037 0.000 1.041 248 S CB 1.379 64.491 63.200 -0.147 0.000 0.987 248 S HN 0.628 nan 8.310 nan 0.000 0.512 249 L N 2.361 123.465 121.223 -0.199 0.000 2.281 249 L HA 0.349 4.692 4.340 0.004 0.000 0.285 249 L C -1.077 175.412 176.870 -0.636 0.000 1.074 249 L CA -0.257 54.332 54.840 -0.418 0.000 0.817 249 L CB 0.483 42.245 42.059 -0.495 0.000 1.168 249 L HN 0.656 nan 8.230 nan 0.000 0.434 250 W N 3.083 123.987 121.300 -0.660 0.000 2.478 250 W HA 0.428 5.091 4.660 0.004 0.000 0.318 250 W C -0.639 175.288 176.519 -0.987 0.000 1.062 250 W CA -0.211 56.594 57.345 -0.900 0.000 1.210 250 W CB 1.000 29.568 29.460 -1.488 0.000 1.325 250 W HN 0.235 nan 8.180 nan 0.000 0.496 251 Y N 1.662 121.826 120.300 -0.227 0.000 2.360 251 Y HA 0.494 5.047 4.550 0.004 0.000 0.337 251 Y C 0.567 176.650 175.900 0.304 0.000 1.039 251 Y CA -0.699 57.408 58.100 0.012 0.000 1.109 251 Y CB 2.127 40.572 38.460 -0.026 0.000 1.201 251 Y HN 0.153 nan 8.280 nan 0.000 0.458 252 T N 5.038 119.921 114.554 0.548 0.000 2.856 252 T HA 0.496 4.848 4.350 0.004 0.000 0.283 252 T C -2.868 172.017 174.700 0.308 0.000 1.008 252 T CA -2.682 59.703 62.100 0.476 0.000 0.997 252 T CB 1.085 70.210 68.868 0.427 0.000 0.992 252 T HN 0.232 nan 8.240 nan 0.000 0.454 253 P HA 0.275 nan 4.420 nan 0.000 0.271 253 P C -0.500 176.913 177.300 0.189 0.000 1.216 253 P CA -0.189 63.020 63.100 0.182 0.000 0.776 253 P CB 0.272 32.060 31.700 0.146 0.000 0.881 254 I N 3.543 124.226 120.570 0.189 0.000 2.363 254 I HA 0.133 4.305 4.170 0.004 0.000 0.292 254 I C 1.971 178.192 176.117 0.173 0.000 1.075 254 I CA 0.036 61.470 61.300 0.224 0.000 1.333 254 I CB 0.423 38.588 38.000 0.275 0.000 1.415 254 I HN 0.434 nan 8.210 nan 0.000 0.502 255 R N 6.098 126.711 120.500 0.189 0.000 2.092 255 R HA 0.044 4.387 4.340 0.004 0.000 0.231 255 R C 0.777 177.147 176.300 0.118 0.000 1.119 255 R CA 1.067 57.257 56.100 0.150 0.000 0.970 255 R CB 0.322 30.724 30.300 0.171 0.000 0.864 255 R HN 0.609 nan 8.270 nan 0.000 0.440 256 R N 0.268 120.872 120.500 0.173 0.000 2.584 256 R HA 0.116 4.458 4.340 0.004 0.000 0.276 256 R C -1.609 174.790 176.300 0.165 0.000 1.046 256 R CA -0.461 55.694 56.100 0.090 0.000 0.906 256 R CB 1.662 31.955 30.300 -0.011 0.000 1.215 256 R HN 0.039 nan 8.270 nan 0.000 0.449 257 E N 4.963 125.099 120.200 -0.106 0.000 1.856 257 E HA 0.094 4.447 4.350 0.004 0.000 0.263 257 E C -0.236 176.299 176.600 -0.107 0.000 1.137 257 E CA -0.052 56.039 56.400 -0.516 0.000 1.007 257 E CB 0.283 29.364 29.700 -1.032 0.000 1.117 257 E HN 0.497 nan 8.360 nan 0.000 0.438 258 W N 1.717 122.971 121.300 -0.076 0.000 4.559 258 W HA 0.185 4.847 4.660 0.004 0.000 0.172 258 W C -0.175 176.335 176.519 -0.014 0.000 3.305 258 W CA -0.298 57.041 57.345 -0.009 0.000 1.529 258 W CB -0.705 28.730 29.460 -0.042 0.000 1.951 258 W HN 0.048 nan 8.180 nan 0.000 0.514 259 Y N 0.854 120.917 120.300 -0.395 0.000 2.258 259 Y HA 0.190 4.742 4.550 0.004 0.000 0.345 259 Y C 0.083 175.921 175.900 -0.103 0.000 1.303 259 Y CA -0.051 57.834 58.100 -0.360 0.000 1.537 259 Y CB -0.094 38.004 38.460 -0.604 0.000 1.383 259 Y HN -0.149 nan 8.280 nan 0.000 0.606 260 Y N 0.880 121.382 120.300 0.337 0.000 2.568 260 Y HA 0.087 4.639 4.550 0.004 0.000 0.338 260 Y C 0.433 176.491 175.900 0.263 0.000 1.245 260 Y CA -0.263 58.054 58.100 0.361 0.000 1.667 260 Y CB -0.343 38.350 38.460 0.388 0.000 1.568 260 Y HN 0.420 nan 8.280 nan 0.000 0.471 261 E N 3.137 123.556 120.200 0.364 0.000 2.259 261 E HA 0.433 4.786 4.350 0.004 0.000 0.281 261 E C -0.703 176.058 176.600 0.269 0.000 1.027 261 E CA -0.554 56.025 56.400 0.298 0.000 0.838 261 E CB 0.811 30.781 29.700 0.450 0.000 1.066 261 E HN 0.442 nan 8.360 nan 0.000 0.401 262 V N 1.759 121.795 119.914 0.202 0.000 3.164 262 V HA 0.611 4.733 4.120 0.004 0.000 0.313 262 V C -0.628 175.542 176.094 0.126 0.000 1.188 262 V CA -1.027 61.373 62.300 0.167 0.000 1.058 262 V CB 1.827 33.740 31.823 0.150 0.000 1.110 262 V HN 0.523 nan 8.190 nan 0.000 0.453 263 I N 1.858 122.485 120.570 0.094 0.000 2.418 263 I HA 0.501 4.674 4.170 0.004 0.000 0.287 263 I C -0.459 175.672 176.117 0.022 0.000 1.008 263 I CA -0.483 60.865 61.300 0.080 0.000 1.104 263 I CB 1.483 39.539 38.000 0.093 0.000 1.264 263 I HN 0.591 nan 8.210 nan 0.000 0.438 264 I N 6.501 127.090 120.570 0.032 0.000 2.342 264 I HA 0.153 4.326 4.170 0.004 0.000 0.291 264 I C 1.239 177.401 176.117 0.074 0.000 1.010 264 I CA -0.235 61.053 61.300 -0.019 0.000 1.308 264 I CB 1.635 39.604 38.000 -0.051 0.000 1.400 264 I HN 0.497 nan 8.210 nan 0.000 0.488 265 V N 2.777 122.702 119.914 0.018 0.000 3.621 265 V HA 0.397 4.519 4.120 0.004 0.000 0.263 265 V C 0.597 176.728 176.094 0.063 0.000 1.272 265 V CA 0.124 62.467 62.300 0.073 0.000 1.080 265 V CB -0.062 31.772 31.823 0.017 0.000 0.816 265 V HN 0.846 nan 8.190 nan 0.000 0.451 266 R N -0.366 120.071 120.500 -0.104 0.000 2.604 266 R HA 0.677 5.019 4.340 0.004 0.000 0.261 266 R C -2.389 173.683 176.300 -0.380 0.000 1.080 266 R CA -0.378 55.570 56.100 -0.252 0.000 0.917 266 R CB 2.680 32.630 30.300 -0.583 0.000 1.252 266 R HN 0.081 nan 8.270 nan 0.000 0.456 267 V N 2.943 122.566 119.914 -0.485 0.000 2.531 267 V HA 0.464 4.587 4.120 0.004 0.000 0.301 267 V C -0.722 175.284 176.094 -0.147 0.000 1.034 267 V CA -0.737 61.348 62.300 -0.358 0.000 0.865 267 V CB 1.912 33.386 31.823 -0.582 0.000 0.995 267 V HN 0.775 nan 8.190 nan 0.000 0.424 268 E N 4.376 124.549 120.200 -0.045 0.000 2.238 268 E HA 0.606 4.959 4.350 0.004 0.000 0.267 268 E C -1.421 175.175 176.600 -0.008 0.000 0.887 268 E CA -0.869 55.524 56.400 -0.012 0.000 0.769 268 E CB 2.661 32.389 29.700 0.046 0.000 1.187 268 E HN 0.381 nan 8.360 nan 0.000 0.416 269 I N 2.953 123.523 120.570 0.000 0.000 2.382 269 I HA 0.183 4.356 4.170 0.004 0.000 0.286 269 I C -0.074 176.066 176.117 0.039 0.000 1.002 269 I CA -0.781 60.532 61.300 0.020 0.000 1.135 269 I CB 0.725 38.731 38.000 0.010 0.000 1.288 269 I HN 0.584 nan 8.210 nan 0.000 0.448 270 N N 5.232 123.970 118.700 0.064 0.000 2.699 270 N HA -0.216 4.526 4.740 0.004 0.000 0.256 270 N C 1.224 176.760 175.510 0.044 0.000 0.993 270 N CA 1.351 54.440 53.050 0.065 0.000 0.759 270 N CB -0.677 37.851 38.487 0.068 0.000 0.906 270 N HN 1.114 nan 8.380 nan 0.000 0.541 271 G N -1.652 107.171 108.800 0.039 0.000 2.234 271 G HA2 -0.334 3.628 3.960 0.004 0.000 0.260 271 G HA3 -0.334 3.628 3.960 0.004 0.000 0.260 271 G C -0.188 174.721 174.900 0.014 0.000 0.987 271 G CA 0.506 45.626 45.100 0.032 0.000 0.625 271 G HN 0.472 nan 8.290 nan 0.000 0.532 272 Q N 1.155 120.961 119.800 0.009 0.000 2.303 272 Q HA 0.391 4.733 4.340 0.004 0.000 0.257 272 Q C -0.382 175.608 176.000 -0.016 0.000 0.941 272 Q CA -0.539 55.261 55.803 -0.004 0.000 0.931 272 Q CB 1.577 30.314 28.738 -0.001 0.000 1.215 272 Q HN 0.428 nan 8.270 nan 0.000 0.437 273 D N 2.260 122.641 120.400 -0.031 0.000 2.455 273 D HA -0.041 4.602 4.640 0.004 0.000 0.241 273 D C 0.882 177.178 176.300 -0.007 0.000 1.138 273 D CA 0.169 54.145 54.000 -0.040 0.000 0.877 273 D CB 0.860 41.625 40.800 -0.058 0.000 1.187 273 D HN 0.499 nan 8.370 nan 0.000 0.451 274 L N 3.065 124.301 121.223 0.022 0.000 2.376 274 L HA -0.047 4.296 4.340 0.004 0.000 0.219 274 L C 0.978 177.886 176.870 0.063 0.000 1.133 274 L CA 0.398 55.273 54.840 0.058 0.000 0.816 274 L CB -0.430 41.703 42.059 0.123 0.000 0.933 274 L HN 0.605 nan 8.230 nan 0.000 0.449 275 K N 0.743 121.178 120.400 0.059 0.000 3.393 275 K HA -0.175 4.148 4.320 0.004 0.000 0.272 275 K C -0.393 176.207 176.600 0.000 0.000 1.004 275 K CA 0.637 56.936 56.287 0.020 0.000 0.764 275 K CB -1.332 31.166 32.500 -0.003 0.000 1.373 275 K HN 0.323 nan 8.250 nan 0.000 0.458 276 M N 0.284 119.878 119.600 -0.010 0.000 2.598 276 M HA 0.205 4.688 4.480 0.004 0.000 0.317 276 M C 0.234 176.405 176.300 -0.214 0.000 1.179 276 M CA -0.954 54.260 55.300 -0.144 0.000 0.936 276 M CB 1.376 33.808 32.600 -0.279 0.000 1.713 276 M HN 0.050 nan 8.290 nan 0.000 0.460 277 D N 1.418 121.702 120.400 -0.193 0.000 2.531 277 D HA -0.035 4.608 4.640 0.004 0.000 0.239 277 D C 1.078 177.193 176.300 -0.309 0.000 1.144 277 D CA 0.032 53.927 54.000 -0.175 0.000 0.869 277 D CB 0.988 41.715 40.800 -0.121 0.000 1.160 277 D HN 0.867 nan 8.370 nan 0.000 0.484 278 c N 3.719 122.193 118.600 -0.209 0.000 2.449 278 c HA 0.046 4.618 4.570 0.004 0.000 0.283 278 c C 2.037 176.057 174.090 -0.116 0.000 1.453 278 c CA -0.193 56.017 56.329 -0.199 0.000 1.779 278 c CB -0.630 41.916 42.510 0.061 0.000 1.779 278 c HN 0.595 nan 8.230 nan 0.000 0.546 279 K N 1.003 121.367 120.400 -0.061 0.000 2.209 279 K HA -0.090 4.232 4.320 0.004 0.000 0.204 279 K C 2.090 178.749 176.600 0.098 0.000 1.048 279 K CA 1.371 57.702 56.287 0.074 0.000 0.940 279 K CB -0.150 32.406 32.500 0.093 0.000 0.729 279 K HN 0.574 nan 8.250 nan 0.000 0.451 280 E N 0.165 120.306 120.200 -0.098 0.000 2.204 280 E HA -0.179 4.174 4.350 0.004 0.000 0.195 280 E C 1.699 178.301 176.600 0.004 0.000 0.990 280 E CA 1.236 57.587 56.400 -0.081 0.000 0.821 280 E CB -0.179 29.386 29.700 -0.226 0.000 0.750 280 E HN 0.558 nan 8.360 nan 0.000 0.477 281 Y N 0.627 120.977 120.300 0.083 0.000 2.439 281 Y HA -0.007 4.546 4.550 0.004 0.000 0.292 281 Y C 1.437 177.368 175.900 0.052 0.000 1.130 281 Y CA 0.269 58.400 58.100 0.051 0.000 1.254 281 Y CB 0.239 38.712 38.460 0.022 0.000 1.000 281 Y HN 0.009 nan 8.280 nan 0.000 0.554 282 N N -0.902 117.924 118.700 0.210 0.000 2.291 282 N HA -0.005 4.737 4.740 0.004 0.000 0.244 282 N C -1.062 174.506 175.510 0.096 0.000 1.216 282 N CA -0.140 53.002 53.050 0.154 0.000 0.879 282 N CB 0.194 38.792 38.487 0.186 0.000 1.167 282 N HN 0.295 nan 8.380 nan 0.000 0.515 283 Y N 2.935 123.170 120.300 -0.108 0.000 2.452 283 Y HA 0.088 4.641 4.550 0.005 0.000 0.348 283 Y C 0.687 176.404 175.900 -0.305 0.000 0.985 283 Y CA -0.344 57.481 58.100 -0.457 0.000 1.214 283 Y CB 0.601 38.785 38.460 -0.459 0.000 1.136 283 Y HN 0.015 nan 8.280 nan 0.000 0.523 284 D N 4.409 124.266 120.400 -0.905 0.000 2.398 284 D HA 0.091 4.734 4.640 0.004 0.000 0.210 284 D C -0.624 175.608 176.300 -0.114 0.000 1.094 284 D CA -0.039 53.583 54.000 -0.630 0.000 0.839 284 D CB 0.187 40.672 40.800 -0.524 0.000 0.963 284 D HN 0.657 nan 8.370 nan 0.000 0.506 285 K N -1.888 118.449 120.400 -0.104 0.000 2.642 285 K HA 0.577 4.899 4.320 0.004 0.000 0.290 285 K C -1.596 174.983 176.600 -0.035 0.000 1.006 285 K CA -0.826 55.484 56.287 0.039 0.000 0.869 285 K CB 1.216 33.778 32.500 0.104 0.000 1.499 285 K HN -0.182 nan 8.250 nan 0.000 0.403 286 S N 1.047 116.759 115.700 0.019 0.000 2.532 286 S HA 0.669 5.142 4.470 0.004 0.000 0.299 286 S C -0.585 174.013 174.600 -0.003 0.000 1.105 286 S CA -0.865 57.331 58.200 -0.007 0.000 1.018 286 S CB 0.657 63.880 63.200 0.038 0.000 1.021 286 S HN 0.589 nan 8.310 nan 0.000 0.483 287 I N -0.736 119.808 120.570 -0.044 0.000 2.934 287 I HA 0.796 4.969 4.170 0.004 0.000 0.306 287 I C -1.288 174.883 176.117 0.089 0.000 1.110 287 I CA -1.258 60.047 61.300 0.008 0.000 1.019 287 I CB 1.871 39.778 38.000 -0.155 0.000 1.227 287 I HN 0.261 nan 8.210 nan 0.000 0.434 288 V N 2.926 122.964 119.914 0.208 0.000 2.350 288 V HA 0.408 4.531 4.120 0.004 0.000 0.276 288 V C -0.893 175.364 176.094 0.272 0.000 1.028 288 V CA 0.070 62.514 62.300 0.240 0.000 0.860 288 V CB 0.941 32.922 31.823 0.263 0.000 0.990 288 V HN 0.756 nan 8.190 nan 0.000 0.453 289 D N 2.954 123.464 120.400 0.183 0.000 2.358 289 D HA 0.209 4.851 4.640 0.004 0.000 0.253 289 D C 1.005 177.363 176.300 0.098 0.000 1.288 289 D CA -0.090 53.993 54.000 0.137 0.000 0.950 289 D CB 1.889 42.738 40.800 0.083 0.000 1.197 289 D HN 0.473 nan 8.370 nan 0.000 0.550 290 S N 1.206 116.949 115.700 0.072 0.000 2.515 290 S HA 0.034 4.507 4.470 0.004 0.000 0.231 290 S C 1.784 176.402 174.600 0.031 0.000 0.987 290 S CA 0.623 58.849 58.200 0.043 0.000 0.936 290 S CB 0.178 63.367 63.200 -0.019 0.000 0.766 290 S HN 0.381 nan 8.310 nan 0.000 0.528 291 G N 0.415 109.216 108.800 0.001 0.000 2.880 291 G HA2 0.253 4.216 3.960 0.004 0.000 0.209 291 G HA3 0.253 4.216 3.960 0.004 0.000 0.209 291 G C 0.224 175.106 174.900 -0.030 0.000 1.157 291 G CA 0.047 45.117 45.100 -0.051 0.000 0.779 291 G HN 0.477 nan 8.290 nan 0.000 0.539 292 T N 0.035 114.598 114.554 0.014 0.000 2.859 292 T HA 0.399 4.751 4.350 0.004 0.000 0.281 292 T C 1.246 175.973 174.700 0.045 0.000 1.005 292 T CA -0.333 61.779 62.100 0.021 0.000 1.025 292 T CB 2.000 70.879 68.868 0.018 0.000 0.977 292 T HN -0.051 nan 8.240 nan 0.000 0.458 293 T N 2.759 117.339 114.554 0.043 0.000 2.770 293 T HA 0.030 4.383 4.350 0.004 0.000 0.258 293 T C 1.038 175.770 174.700 0.052 0.000 1.039 293 T CA 0.692 62.828 62.100 0.060 0.000 1.143 293 T CB -0.069 68.829 68.868 0.050 0.000 0.866 293 T HN 0.392 nan 8.240 nan 0.000 0.428 294 N N 1.352 120.066 118.700 0.024 0.000 2.445 294 N HA 0.329 5.072 4.740 0.004 0.000 0.264 294 N C -0.699 174.815 175.510 0.006 0.000 1.227 294 N CA -0.674 52.377 53.050 0.003 0.000 0.963 294 N CB 0.282 38.750 38.487 -0.031 0.000 1.188 294 N HN 0.095 nan 8.380 nan 0.000 0.491 295 L N 1.409 122.627 121.223 -0.008 0.000 2.369 295 L HA 0.231 4.573 4.340 0.004 0.000 0.279 295 L C -0.181 176.676 176.870 -0.022 0.000 1.108 295 L CA 0.186 55.020 54.840 -0.009 0.000 0.852 295 L CB -0.194 41.855 42.059 -0.016 0.000 1.169 295 L HN 0.348 nan 8.230 nan 0.000 0.452 296 R N 6.137 126.625 120.500 -0.019 0.000 2.393 296 R HA 0.686 5.029 4.340 0.004 0.000 0.310 296 R C -1.214 175.084 176.300 -0.004 0.000 0.968 296 R CA -0.766 55.317 56.100 -0.028 0.000 0.867 296 R CB 1.384 31.651 30.300 -0.055 0.000 1.124 296 R HN 0.607 nan 8.270 nan 0.000 0.450 297 L N 3.554 124.800 121.223 0.038 0.000 2.370 297 L HA 0.504 4.847 4.340 0.004 0.000 0.266 297 L C -2.344 174.577 176.870 0.085 0.000 1.002 297 L CA -2.772 52.123 54.840 0.092 0.000 0.818 297 L CB 2.375 44.548 42.059 0.190 0.000 1.325 297 L HN 0.275 nan 8.230 nan 0.000 0.418 298 P HA -0.032 nan 4.420 nan 0.000 0.265 298 P C 0.219 177.616 177.300 0.161 0.000 1.187 298 P CA -0.018 63.143 63.100 0.101 0.000 0.766 298 P CB 0.664 32.456 31.700 0.153 0.000 0.820 299 K N 3.994 124.477 120.400 0.138 0.000 2.059 299 K HA -0.274 4.049 4.320 0.004 0.000 0.212 299 K C 1.792 178.518 176.600 0.210 0.000 1.050 299 K CA 1.959 58.346 56.287 0.166 0.000 0.927 299 K CB -0.160 32.407 32.500 0.112 0.000 0.714 299 K HN 0.259 nan 8.250 nan 0.000 0.447 300 K N 0.172 120.662 120.400 0.150 0.000 2.097 300 K HA -0.112 4.211 4.320 0.004 0.000 0.206 300 K C 1.826 178.499 176.600 0.122 0.000 1.049 300 K CA 1.473 57.824 56.287 0.108 0.000 0.933 300 K CB 0.107 32.640 32.500 0.055 0.000 0.717 300 K HN 0.057 nan 8.250 nan 0.000 0.442 301 V N 0.980 120.991 119.914 0.163 0.000 2.453 301 V HA -0.183 3.939 4.120 0.004 0.000 0.247 301 V C 1.995 178.190 176.094 0.168 0.000 1.048 301 V CA 1.584 63.996 62.300 0.186 0.000 1.049 301 V CB -0.611 31.365 31.823 0.256 0.000 0.672 301 V HN 0.332 nan 8.190 nan 0.000 0.457 302 F N 1.504 121.495 119.950 0.069 0.000 2.102 302 F HA -0.162 4.368 4.527 0.004 0.000 0.298 302 F C 2.462 178.300 175.800 0.062 0.000 1.105 302 F CA 1.871 59.910 58.000 0.064 0.000 1.239 302 F CB -0.143 38.895 39.000 0.063 0.000 0.991 302 F HN 0.109 nan 8.300 nan 0.000 0.474 303 E N 0.683 120.923 120.200 0.066 0.000 2.106 303 E HA -0.163 4.190 4.350 0.004 0.000 0.192 303 E C 2.430 178.950 176.600 -0.134 0.000 0.984 303 E CA 1.154 57.517 56.400 -0.061 0.000 0.806 303 E CB -0.877 28.867 29.700 0.074 0.000 0.750 303 E HN 0.516 nan 8.360 nan 0.000 0.458 304 A N 1.491 124.276 122.820 -0.059 0.000 1.898 304 A HA -0.039 4.283 4.320 0.004 0.000 0.216 304 A C 2.423 179.948 177.584 -0.098 0.000 1.181 304 A CA 1.906 53.909 52.037 -0.056 0.000 0.620 304 A CB -0.525 18.479 19.000 0.007 0.000 0.819 304 A HN 0.261 nan 8.150 nan 0.000 0.442 305 A N -0.489 122.263 122.820 -0.114 0.000 1.877 305 A HA -0.020 4.303 4.320 0.004 0.000 0.216 305 A C 2.220 179.689 177.584 -0.191 0.000 1.186 305 A CA 1.825 53.788 52.037 -0.124 0.000 0.620 305 A CB -1.010 17.928 19.000 -0.103 0.000 0.822 305 A HN 0.399 nan 8.150 nan 0.000 0.443 306 V N 0.531 120.236 119.914 -0.348 0.000 2.407 306 V HA -0.283 3.839 4.120 0.004 0.000 0.248 306 V C 2.556 178.376 176.094 -0.457 0.000 1.055 306 V CA 2.392 64.422 62.300 -0.450 0.000 1.049 306 V CB -0.696 30.754 31.823 -0.623 0.000 0.662 306 V HN 0.731 nan 8.190 nan 0.000 0.455 307 K N -0.127 120.081 120.400 -0.320 0.000 2.063 307 K HA -0.216 4.107 4.320 0.004 0.000 0.208 307 K C 2.422 178.901 176.600 -0.202 0.000 1.048 307 K CA 1.927 58.062 56.287 -0.252 0.000 0.928 307 K CB -0.265 32.139 32.500 -0.160 0.000 0.713 307 K HN 0.406 nan 8.250 nan 0.000 0.442 308 S N 0.206 115.816 115.700 -0.151 0.000 2.395 308 S HA 0.015 4.488 4.470 0.004 0.000 0.225 308 S C 1.860 176.423 174.600 -0.062 0.000 1.027 308 S CA 0.627 58.775 58.200 -0.087 0.000 0.965 308 S CB -0.146 63.022 63.200 -0.053 0.000 0.812 308 S HN 0.351 nan 8.310 nan 0.000 0.482 309 I N 1.082 121.608 120.570 -0.073 0.000 2.315 309 I HA -0.134 4.038 4.170 0.004 0.000 0.248 309 I C 2.497 178.623 176.117 0.015 0.000 1.117 309 I CA 1.022 62.355 61.300 0.055 0.000 1.404 309 I CB -0.246 37.860 38.000 0.178 0.000 1.071 309 I HN 0.228 nan 8.210 nan 0.000 0.419 310 K N 1.057 121.287 120.400 -0.284 0.000 2.032 310 K HA -0.183 4.140 4.320 0.004 0.000 0.209 310 K C 2.300 178.851 176.600 -0.081 0.000 1.048 310 K CA 1.673 57.805 56.287 -0.259 0.000 0.927 310 K CB -0.314 31.892 32.500 -0.488 0.000 0.712 310 K HN 0.310 nan 8.250 nan 0.000 0.441 311 A N 1.386 124.148 122.820 -0.097 0.000 1.908 311 A HA -0.150 4.173 4.320 0.004 0.000 0.218 311 A C 2.347 179.914 177.584 -0.029 0.000 1.181 311 A CA 1.980 53.982 52.037 -0.059 0.000 0.627 311 A CB -0.713 18.252 19.000 -0.059 0.000 0.818 311 A HN 0.364 nan 8.150 nan 0.000 0.445 312 A N -0.051 122.767 122.820 -0.004 0.000 1.969 312 A HA 0.013 4.335 4.320 0.004 0.000 0.218 312 A C 2.169 179.744 177.584 -0.015 0.000 1.169 312 A CA 1.910 53.954 52.037 0.012 0.000 0.635 312 A CB -0.619 18.416 19.000 0.059 0.000 0.810 312 A HN 1.036 nan 8.150 nan 0.000 0.445 313 S N -0.120 115.572 115.700 -0.014 0.000 2.582 313 S HA 0.084 4.556 4.470 0.004 0.000 0.234 313 S C 1.296 175.855 174.600 -0.068 0.000 0.961 313 S CA 0.575 58.710 58.200 -0.108 0.000 0.953 313 S CB -0.434 62.653 63.200 -0.189 0.000 0.800 313 S HN 0.711 nan 8.310 nan 0.000 0.471 314 S N 1.589 117.258 115.700 -0.051 0.000 2.547 314 S HA -0.127 4.345 4.470 0.004 0.000 0.235 314 S C 1.825 176.368 174.600 -0.094 0.000 0.980 314 S CA 1.001 59.164 58.200 -0.062 0.000 0.941 314 S CB -1.329 61.840 63.200 -0.052 0.000 0.763 314 S HN 0.759 nan 8.310 nan 0.000 0.532 315 T N -0.857 113.638 114.554 -0.098 0.000 3.007 315 T HA 0.080 4.432 4.350 0.004 0.000 0.270 315 T C 0.396 175.017 174.700 -0.131 0.000 1.107 315 T CA 0.490 62.532 62.100 -0.097 0.000 1.118 315 T CB -0.372 68.447 68.868 -0.082 0.000 0.889 315 T HN 0.599 nan 8.240 nan 0.000 0.506 316 E N 0.452 120.529 120.200 -0.204 0.000 2.288 316 E HA 0.498 4.851 4.350 0.004 0.000 0.268 316 E C -0.966 175.249 176.600 -0.641 0.000 0.885 316 E CA -1.096 55.080 56.400 -0.373 0.000 0.767 316 E CB 1.556 31.057 29.700 -0.333 0.000 1.220 316 E HN 0.002 nan 8.360 nan 0.000 0.427 317 K N 2.382 122.400 120.400 -0.636 0.000 2.274 317 K HA 0.465 4.788 4.320 0.004 0.000 0.262 317 K C -0.979 175.269 176.600 -0.586 0.000 0.961 317 K CA -0.413 55.587 56.287 -0.479 0.000 0.833 317 K CB 0.949 33.336 32.500 -0.189 0.000 1.102 317 K HN 0.377 nan 8.250 nan 0.000 0.436 318 F N 2.839 122.868 119.950 0.133 0.000 2.507 318 F HA 0.402 4.932 4.527 0.004 0.000 0.327 318 F C -1.495 174.384 175.800 0.131 0.000 1.068 318 F CA -2.216 55.782 58.000 -0.004 0.000 0.965 318 F CB 0.894 39.722 39.000 -0.288 0.000 1.192 318 F HN 0.324 nan 8.300 nan 0.000 0.476 319 P HA 0.021 nan 4.420 nan 0.000 0.269 319 P C -0.008 177.491 177.300 0.333 0.000 1.209 319 P CA -0.015 63.217 63.100 0.220 0.000 0.776 319 P CB 0.894 32.675 31.700 0.134 0.000 0.876 320 D N 2.310 122.902 120.400 0.321 0.000 2.228 320 D HA -0.127 4.515 4.640 0.004 0.000 0.203 320 D C 2.027 178.523 176.300 0.326 0.000 0.988 320 D CA 1.729 55.961 54.000 0.386 0.000 0.864 320 D CB -0.445 40.501 40.800 0.244 0.000 0.928 320 D HN 0.626 nan 8.370 nan 0.000 0.469 321 G N 0.370 109.307 108.800 0.228 0.000 2.443 321 G HA2 -0.259 3.703 3.960 0.004 0.000 0.219 321 G HA3 -0.259 3.703 3.960 0.004 0.000 0.219 321 G C 1.392 176.390 174.900 0.162 0.000 1.131 321 G CA 0.140 45.344 45.100 0.174 0.000 0.775 321 G HN 0.267 nan 8.290 nan 0.000 0.547 322 F N 0.420 120.357 119.950 -0.022 0.000 2.134 322 F HA -0.012 4.517 4.527 0.004 0.000 0.299 322 F C 2.132 177.830 175.800 -0.170 0.000 1.097 322 F CA 1.059 58.943 58.000 -0.193 0.000 1.264 322 F CB -0.305 38.419 39.000 -0.459 0.000 1.001 322 F HN 0.222 nan 8.300 nan 0.000 0.479 323 W N 0.449 121.652 121.300 -0.162 0.000 2.595 323 W HA 0.035 4.698 4.660 0.004 0.000 0.257 323 W C 1.642 178.240 176.519 0.132 0.000 1.267 323 W CA 0.400 57.570 57.345 -0.292 0.000 1.300 323 W CB -0.315 29.083 29.460 -0.103 0.000 1.120 323 W HN -0.013 nan 8.180 nan 0.000 0.618 324 L N 0.215 121.621 121.223 0.306 0.000 2.592 324 L HA 0.331 4.673 4.340 0.004 0.000 0.227 324 L C 1.756 178.724 176.870 0.164 0.000 1.127 324 L CA 0.513 55.517 54.840 0.272 0.000 0.884 324 L CB -0.753 41.429 42.059 0.204 0.000 1.065 324 L HN 0.187 nan 8.230 nan 0.000 0.457 325 G N 0.741 109.607 108.800 0.111 0.000 2.160 325 G HA2 -0.295 3.668 3.960 0.004 0.000 0.251 325 G HA3 -0.295 3.668 3.960 0.004 0.000 0.251 325 G C 0.590 175.528 174.900 0.064 0.000 1.008 325 G CA 0.522 45.663 45.100 0.068 0.000 0.724 325 G HN 0.542 nan 8.290 nan 0.000 0.514 326 E N -0.535 119.710 120.200 0.075 0.000 2.472 326 E HA 0.144 4.497 4.350 0.004 0.000 0.196 326 E C 1.112 177.754 176.600 0.070 0.000 1.033 326 E CA 0.854 57.296 56.400 0.071 0.000 0.886 326 E CB 0.202 29.949 29.700 0.078 0.000 0.944 326 E HN 0.894 nan 8.360 nan 0.000 0.492 327 Q N -0.123 119.729 119.800 0.087 0.000 2.482 327 Q HA 0.416 4.758 4.340 0.004 0.000 0.286 327 Q C -1.089 174.985 176.000 0.124 0.000 1.007 327 Q CA -0.772 55.081 55.803 0.083 0.000 0.801 327 Q CB 1.076 29.857 28.738 0.070 0.000 1.455 327 Q HN -0.070 nan 8.270 nan 0.000 0.398 328 L N 0.811 122.077 121.223 0.072 0.000 2.421 328 L HA 0.621 4.964 4.340 0.004 0.000 0.263 328 L C -0.375 176.466 176.870 -0.048 0.000 1.122 328 L CA -1.170 53.710 54.840 0.067 0.000 0.804 328 L CB 1.402 43.463 42.059 0.003 0.000 1.150 328 L HN 0.444 nan 8.230 nan 0.000 0.457 329 V N 0.438 120.247 119.914 -0.175 0.000 2.513 329 V HA 0.395 4.518 4.120 0.004 0.000 0.299 329 V C -0.403 175.368 176.094 -0.537 0.000 1.035 329 V CA -0.453 61.501 62.300 -0.577 0.000 0.889 329 V CB 1.771 32.852 31.823 -1.235 0.000 0.988 329 V HN 0.842 nan 8.190 nan 0.000 0.440 330 c N 4.139 122.359 118.600 -0.634 0.000 2.634 330 c HA 0.708 5.280 4.570 0.004 0.000 0.313 330 c C -0.814 172.967 174.090 -0.515 0.000 1.198 330 c CA -1.009 55.090 56.329 -0.385 0.000 1.605 330 c CB 1.575 43.962 42.510 -0.205 0.000 2.196 330 c HN 0.871 nan 8.230 nan 0.000 0.486 331 W N 1.057 122.356 121.300 -0.001 0.000 2.936 331 W HA 0.401 5.063 4.660 0.004 0.000 0.338 331 W C -0.176 176.334 176.519 -0.014 0.000 1.121 331 W CA -0.484 56.855 57.345 -0.011 0.000 1.209 331 W CB 1.165 30.607 29.460 -0.029 0.000 1.420 331 W HN 0.757 nan 8.180 nan 0.000 0.516 332 Q N 1.842 121.769 119.800 0.211 0.000 2.368 332 Q HA 0.185 4.527 4.340 0.004 0.000 0.331 332 Q C 0.409 176.479 176.000 0.116 0.000 1.086 332 Q CA 0.355 56.230 55.803 0.119 0.000 1.031 332 Q CB 0.730 29.523 28.738 0.091 0.000 1.125 332 Q HN 0.454 nan 8.270 nan 0.000 0.389 333 A N 3.622 126.488 122.820 0.077 0.000 2.584 333 A HA 0.302 4.625 4.320 0.004 0.000 0.239 333 A C 1.273 178.897 177.584 0.067 0.000 1.043 333 A CA 0.793 52.871 52.037 0.068 0.000 0.756 333 A CB -0.740 18.286 19.000 0.042 0.000 0.963 333 A HN 1.534 nan 8.150 nan 0.000 0.511 334 G N 1.509 110.355 108.800 0.077 0.000 2.179 334 G HA2 -0.219 3.743 3.960 0.004 0.000 0.260 334 G HA3 -0.219 3.743 3.960 0.004 0.000 0.260 334 G C 0.737 175.654 174.900 0.029 0.000 0.977 334 G CA 1.244 46.383 45.100 0.065 0.000 0.641 334 G HN 2.245 nan 8.290 nan 0.000 0.533 335 T N -1.934 112.619 114.554 -0.002 0.000 3.132 335 T HA 0.428 4.780 4.350 0.004 0.000 0.274 335 T C 0.761 175.274 174.700 -0.311 0.000 1.011 335 T CA 0.865 62.917 62.100 -0.080 0.000 0.899 335 T CB 0.393 69.255 68.868 -0.010 0.000 1.089 335 T HN 0.377 nan 8.240 nan 0.000 0.543 336 T N 5.988 120.271 114.554 -0.451 0.000 2.866 336 T HA 0.162 4.514 4.350 0.004 0.000 0.293 336 T C -2.193 171.798 174.700 -1.183 0.000 1.005 336 T CA -0.443 60.987 62.100 -1.117 0.000 1.162 336 T CB 0.592 68.630 68.868 -1.383 0.000 0.968 336 T HN 0.251 nan 8.240 nan 0.000 0.530 337 P HA 0.138 nan 4.420 nan 0.000 0.225 337 P C 0.198 177.287 177.300 -0.352 0.000 1.813 337 P CA -0.398 62.336 63.100 -0.609 0.000 1.013 337 P CB -0.284 31.129 31.700 -0.478 0.000 1.961 338 W N 1.437 122.636 121.300 -0.168 0.000 2.325 338 W HA -0.160 4.503 4.660 0.004 0.000 0.299 338 W C 1.902 178.447 176.519 0.043 0.000 1.215 338 W CA 0.759 58.066 57.345 -0.064 0.000 1.244 338 W CB -1.286 28.120 29.460 -0.091 0.000 1.140 338 W HN 0.274 nan 8.180 nan 0.000 0.523 339 N N 0.637 119.446 118.700 0.182 0.000 2.453 339 N HA -0.092 4.651 4.740 0.004 0.000 0.183 339 N C 1.625 177.158 175.510 0.038 0.000 1.041 339 N CA 1.182 54.275 53.050 0.070 0.000 0.900 339 N CB -0.350 38.091 38.487 -0.076 0.000 0.961 339 N HN 0.310 nan 8.380 nan 0.000 0.443 340 I N -2.672 117.902 120.570 0.006 0.000 3.578 340 I HA 0.144 4.316 4.170 0.004 0.000 0.295 340 I C -0.463 175.561 176.117 -0.156 0.000 1.280 340 I CA 0.194 61.427 61.300 -0.111 0.000 1.347 340 I CB -0.021 37.847 38.000 -0.220 0.000 1.051 340 I HN -0.220 nan 8.210 nan 0.000 0.460 341 F N 3.675 123.715 119.950 0.150 0.000 2.399 341 F HA 0.576 5.106 4.527 0.005 0.000 0.334 341 F C -2.055 173.897 175.800 0.254 0.000 1.097 341 F CA -2.664 55.492 58.000 0.259 0.000 1.076 341 F CB 0.704 39.874 39.000 0.284 0.000 1.162 341 F HN -0.137 nan 8.300 nan 0.000 0.495 342 P HA 0.201 nan 4.420 nan 0.000 0.278 342 P C -0.755 176.774 177.300 0.380 0.000 1.258 342 P CA -0.276 63.018 63.100 0.323 0.000 0.811 342 P CB 1.470 33.313 31.700 0.238 0.000 1.063 343 V N 2.351 122.416 119.914 0.250 0.000 2.732 343 V HA 0.198 4.321 4.120 0.004 0.000 0.297 343 V C 0.782 176.983 176.094 0.179 0.000 1.060 343 V CA -0.248 62.190 62.300 0.230 0.000 1.038 343 V CB 0.447 32.358 31.823 0.147 0.000 1.003 343 V HN 0.336 nan 8.190 nan 0.000 0.481 344 I N 2.990 123.661 120.570 0.168 0.000 2.378 344 I HA 0.368 4.541 4.170 0.004 0.000 0.291 344 I C -0.049 176.072 176.117 0.006 0.000 0.992 344 I CA -0.041 61.294 61.300 0.058 0.000 1.154 344 I CB 1.823 39.827 38.000 0.006 0.000 1.315 344 I HN 0.503 nan 8.210 nan 0.000 0.448 345 S N 7.175 122.846 115.700 -0.048 0.000 2.456 345 S HA 0.587 5.059 4.470 0.004 0.000 0.316 345 S C -0.374 174.114 174.600 -0.187 0.000 1.089 345 S CA -0.598 57.508 58.200 -0.156 0.000 1.101 345 S CB 1.023 64.107 63.200 -0.193 0.000 0.995 345 S HN 0.350 nan 8.310 nan 0.000 0.468 346 L N 3.981 125.028 121.223 -0.293 0.000 2.280 346 L HA 0.469 4.812 4.340 0.004 0.000 0.287 346 L C -1.210 175.395 176.870 -0.441 0.000 1.023 346 L CA -0.760 53.899 54.840 -0.302 0.000 0.819 346 L CB 0.494 42.368 42.059 -0.308 0.000 1.212 346 L HN 0.602 nan 8.230 nan 0.000 0.420 347 Y N 4.040 124.077 120.300 -0.439 0.000 2.350 347 Y HA 0.446 4.999 4.550 0.004 0.000 0.340 347 Y C 0.148 175.751 175.900 -0.495 0.000 1.006 347 Y CA -0.322 57.489 58.100 -0.482 0.000 1.166 347 Y CB 0.985 39.208 38.460 -0.396 0.000 1.168 347 Y HN 0.381 nan 8.280 nan 0.000 0.502 348 L N 4.372 125.213 121.223 -0.636 0.000 2.325 348 L HA 0.456 4.798 4.340 0.004 0.000 0.278 348 L C 0.197 176.832 176.870 -0.392 0.000 1.023 348 L CA -0.999 53.483 54.840 -0.597 0.000 0.811 348 L CB 1.522 43.018 42.059 -0.939 0.000 1.249 348 L HN 0.630 nan 8.230 nan 0.000 0.431 349 M N 1.675 121.201 119.600 -0.123 0.000 2.251 349 M HA 0.168 4.651 4.480 0.004 0.000 0.343 349 M C 0.533 176.924 176.300 0.152 0.000 1.245 349 M CA 0.343 55.661 55.300 0.030 0.000 1.061 349 M CB 0.625 33.268 32.600 0.071 0.000 1.723 349 M HN 0.703 nan 8.290 nan 0.000 0.449 350 G N 3.230 112.170 108.800 0.233 0.000 2.543 350 G HA2 0.212 4.174 3.960 0.004 0.000 0.290 350 G HA3 0.212 4.174 3.960 0.004 0.000 0.290 350 G C 0.007 175.070 174.900 0.272 0.000 1.310 350 G CA -0.460 44.865 45.100 0.375 0.000 1.025 350 G HN 0.885 nan 8.290 nan 0.000 0.502 351 E N -1.513 118.845 120.200 0.263 0.000 2.481 351 E HA 0.082 4.435 4.350 0.004 0.000 0.195 351 E C 0.086 176.765 176.600 0.132 0.000 1.047 351 E CA 0.124 56.629 56.400 0.174 0.000 0.867 351 E CB 0.531 30.316 29.700 0.142 0.000 0.858 351 E HN 0.050 nan 8.360 nan 0.000 0.513 352 V N 1.275 121.278 119.914 0.148 0.000 2.715 352 V HA 0.113 4.236 4.120 0.004 0.000 0.310 352 V C 0.287 176.446 176.094 0.109 0.000 1.054 352 V CA -0.842 61.526 62.300 0.114 0.000 0.928 352 V CB 1.965 33.856 31.823 0.113 0.000 1.007 352 V HN -0.011 nan 8.190 nan 0.000 0.437 353 T N 4.697 119.300 114.554 0.082 0.000 2.849 353 T HA 0.004 4.357 4.350 0.004 0.000 0.289 353 T C 0.721 175.467 174.700 0.078 0.000 1.010 353 T CA 0.508 62.651 62.100 0.072 0.000 1.161 353 T CB -0.006 68.894 68.868 0.054 0.000 0.989 353 T HN 0.794 nan 8.240 nan 0.000 0.523 354 Q N -0.285 119.561 119.800 0.076 0.000 2.362 354 Q HA -0.189 4.153 4.340 0.004 0.000 0.220 354 Q C 0.099 176.158 176.000 0.098 0.000 0.713 354 Q CA 1.313 57.160 55.803 0.073 0.000 1.345 354 Q CB -1.172 27.601 28.738 0.058 0.000 1.570 354 Q HN 0.808 nan 8.270 nan 0.000 0.701 355 Q N 0.228 120.103 119.800 0.126 0.000 2.214 355 Q HA 0.629 4.971 4.340 0.004 0.000 0.251 355 Q C 0.220 176.340 176.000 0.199 0.000 0.936 355 Q CA 0.111 56.016 55.803 0.169 0.000 0.894 355 Q CB 1.885 30.739 28.738 0.193 0.000 1.252 355 Q HN 0.303 nan 8.270 nan 0.000 0.448 356 S N 0.538 116.383 115.700 0.240 0.000 2.638 356 S HA 0.808 5.281 4.470 0.004 0.000 0.274 356 S C -1.081 173.692 174.600 0.288 0.000 1.157 356 S CA -0.887 57.445 58.200 0.220 0.000 0.826 356 S CB 1.091 64.377 63.200 0.144 0.000 1.139 356 S HN 0.559 nan 8.310 nan 0.000 0.474 357 F N -0.972 118.974 119.950 -0.007 0.000 2.620 357 F HA 0.898 5.428 4.527 0.004 0.000 0.320 357 F C -0.521 175.074 175.800 -0.342 0.000 1.069 357 F CA -1.297 56.546 58.000 -0.262 0.000 0.953 357 F CB 1.466 40.032 39.000 -0.724 0.000 1.322 357 F HN 0.938 nan 8.300 nan 0.000 0.479 358 R N 2.285 122.542 120.500 -0.405 0.000 2.740 358 R HA 0.822 5.164 4.340 0.004 0.000 0.282 358 R C -1.321 174.703 176.300 -0.460 0.000 0.969 358 R CA -0.899 54.732 56.100 -0.782 0.000 0.918 358 R CB 2.303 31.764 30.300 -1.398 0.000 1.175 358 R HN 0.984 nan 8.270 nan 0.000 0.464 359 I N -0.780 119.473 120.570 -0.528 0.000 2.441 359 I HA 0.483 4.656 4.170 0.004 0.000 0.295 359 I C -0.895 175.088 176.117 -0.223 0.000 0.994 359 I CA -0.725 60.329 61.300 -0.409 0.000 1.144 359 I CB 2.417 39.956 38.000 -0.768 0.000 1.314 359 I HN 0.482 nan 8.210 nan 0.000 0.445 360 T N 7.148 121.720 114.554 0.030 0.000 2.770 360 T HA 0.552 4.905 4.350 0.004 0.000 0.283 360 T C -0.194 174.643 174.700 0.228 0.000 0.988 360 T CA -0.339 61.809 62.100 0.080 0.000 0.957 360 T CB 1.001 69.910 68.868 0.068 0.000 0.930 360 T HN 0.324 nan 8.240 nan 0.000 0.443 361 I N 4.775 125.455 120.570 0.184 0.000 2.339 361 I HA 0.394 4.567 4.170 0.004 0.000 0.290 361 I C 0.244 176.496 176.117 0.226 0.000 0.994 361 I CA -0.792 60.646 61.300 0.231 0.000 1.191 361 I CB 1.106 39.253 38.000 0.246 0.000 1.343 361 I HN 0.467 nan 8.210 nan 0.000 0.458 362 L N 7.644 128.937 121.223 0.116 0.000 2.439 362 L HA 0.354 4.696 4.340 0.004 0.000 0.259 362 L C -1.002 175.770 176.870 -0.165 0.000 1.129 362 L CA -1.484 53.372 54.840 0.027 0.000 0.803 362 L CB 0.714 42.720 42.059 -0.088 0.000 1.161 362 L HN 0.317 nan 8.230 nan 0.000 0.462 363 P HA -0.165 nan 4.420 nan 0.000 0.222 363 P C 0.925 177.868 177.300 -0.596 0.000 1.147 363 P CA 1.119 63.658 63.100 -0.936 0.000 0.790 363 P CB 0.273 31.767 31.700 -0.343 0.000 0.780 364 Q N -0.461 118.990 119.800 -0.581 0.000 2.364 364 Q HA -0.125 4.218 4.340 0.004 0.000 0.209 364 Q C 2.313 178.142 176.000 -0.285 0.000 0.977 364 Q CA 1.336 56.737 55.803 -0.670 0.000 0.885 364 Q CB -0.443 27.778 28.738 -0.862 0.000 0.941 364 Q HN 0.461 nan 8.270 nan 0.000 0.464 365 Q N -1.522 118.145 119.800 -0.221 0.000 2.200 365 Q HA -0.049 4.294 4.340 0.004 0.000 0.197 365 Q C 1.232 177.255 176.000 0.039 0.000 0.953 365 Q CA 0.919 56.692 55.803 -0.049 0.000 0.851 365 Q CB 0.168 28.922 28.738 0.026 0.000 0.938 365 Q HN 0.658 nan 8.270 nan 0.000 0.488 366 Y N -1.143 119.181 120.300 0.040 0.000 2.482 366 Y HA 0.340 4.893 4.550 0.004 0.000 0.270 366 Y C 0.183 176.113 175.900 0.051 0.000 1.152 366 Y CA -0.182 57.929 58.100 0.019 0.000 1.292 366 Y CB -0.011 38.455 38.460 0.010 0.000 1.070 366 Y HN -0.166 nan 8.280 nan 0.000 0.528 367 L N 3.413 124.621 121.223 -0.025 0.000 2.272 367 L HA 0.408 4.751 4.340 0.004 0.000 0.284 367 L C 0.125 177.146 176.870 0.251 0.000 1.045 367 L CA -0.453 54.449 54.840 0.103 0.000 0.842 367 L CB 0.837 42.788 42.059 -0.181 0.000 1.224 367 L HN 0.127 nan 8.230 nan 0.000 0.430 368 R N 5.930 126.594 120.500 0.272 0.000 2.265 368 R HA 0.331 4.674 4.340 0.004 0.000 0.314 368 R C -2.330 174.145 176.300 0.292 0.000 1.053 368 R CA -1.458 54.786 56.100 0.240 0.000 0.931 368 R CB 1.019 31.405 30.300 0.143 0.000 1.024 368 R HN 0.226 nan 8.270 nan 0.000 0.457 369 P HA 0.011 nan 4.420 nan 0.000 0.271 369 P C -0.873 176.405 177.300 -0.038 0.000 1.216 369 P CA -0.106 62.995 63.100 0.001 0.000 0.771 369 P CB 1.198 32.910 31.700 0.021 0.000 0.864 370 V N 4.036 123.882 119.914 -0.114 0.000 2.313 370 V HA 0.167 4.290 4.120 0.004 0.000 0.278 370 V C 0.413 176.454 176.094 -0.088 0.000 1.017 370 V CA -0.494 61.765 62.300 -0.068 0.000 0.823 370 V CB 0.720 32.517 31.823 -0.045 0.000 1.010 370 V HN 0.425 nan 8.190 nan 0.000 0.443 371 E N 3.511 123.674 120.200 -0.062 0.000 2.257 371 E HA 0.439 4.791 4.350 0.004 0.000 0.278 371 E C -0.445 176.125 176.600 -0.050 0.000 1.049 371 E CA 0.206 56.572 56.400 -0.057 0.000 0.876 371 E CB 0.581 30.256 29.700 -0.042 0.000 1.035 371 E HN 0.645 nan 8.360 nan 0.000 0.419 372 D N 2.570 122.940 120.400 -0.051 0.000 2.591 372 D HA 0.068 4.710 4.640 0.004 0.000 0.222 372 D C 0.326 176.604 176.300 -0.038 0.000 1.360 372 D CA -0.438 53.537 54.000 -0.042 0.000 0.967 372 D CB 1.068 41.842 40.800 -0.043 0.000 1.456 372 D HN 0.162 nan 8.370 nan 0.000 0.588 373 V N 3.128 123.024 119.914 -0.030 0.000 2.453 373 V HA -0.230 3.893 4.120 0.004 0.000 0.252 373 V C 2.513 178.593 176.094 -0.024 0.000 1.068 373 V CA 2.385 64.670 62.300 -0.025 0.000 1.070 373 V CB -0.752 31.059 31.823 -0.020 0.000 0.664 373 V HN 0.694 nan 8.190 nan 0.000 0.461 374 A N 0.572 123.377 122.820 -0.025 0.000 1.972 374 A HA -0.179 4.144 4.320 0.004 0.000 0.219 374 A C 2.251 179.820 177.584 -0.025 0.000 1.169 374 A CA 2.178 54.202 52.037 -0.022 0.000 0.635 374 A CB -0.635 18.352 19.000 -0.021 0.000 0.810 374 A HN 0.651 nan 8.150 nan 0.000 0.446 375 T N -2.542 111.992 114.554 -0.033 0.000 3.145 375 T HA 0.143 4.496 4.350 0.004 0.000 0.255 375 T C 1.206 175.884 174.700 -0.037 0.000 1.039 375 T CA 0.713 62.790 62.100 -0.038 0.000 0.928 375 T CB -0.305 68.533 68.868 -0.051 0.000 1.029 375 T HN 0.510 nan 8.240 nan 0.000 0.554 376 S N 1.385 117.067 115.700 -0.030 0.000 2.603 376 S HA -0.120 4.352 4.470 0.004 0.000 0.229 376 S C 1.890 176.482 174.600 -0.014 0.000 0.972 376 S CA 0.274 58.458 58.200 -0.026 0.000 0.935 376 S CB -0.515 62.672 63.200 -0.022 0.000 0.769 376 S HN 0.828 nan 8.310 nan 0.000 0.536 377 Q N 0.404 120.198 119.800 -0.011 0.000 2.297 377 Q HA 0.089 4.432 4.340 0.004 0.000 0.204 377 Q C -0.293 175.711 176.000 0.007 0.000 0.962 377 Q CA 0.869 56.671 55.803 -0.001 0.000 0.879 377 Q CB -0.148 28.589 28.738 -0.002 0.000 0.947 377 Q HN 0.395 nan 8.270 nan 0.000 0.462 378 D N 0.395 120.794 120.400 -0.003 0.000 2.392 378 D HA 0.316 4.958 4.640 0.004 0.000 0.246 378 D C -1.170 175.127 176.300 -0.005 0.000 1.013 378 D CA -0.665 53.342 54.000 0.012 0.000 0.993 378 D CB 1.307 42.101 40.800 -0.010 0.000 1.219 378 D HN 0.016 nan 8.370 nan 0.000 0.538 379 D N 0.262 120.681 120.400 0.032 0.000 2.233 379 D HA 0.341 4.984 4.640 0.004 0.000 0.240 379 D C -0.517 175.691 176.300 -0.154 0.000 1.074 379 D CA -0.090 53.866 54.000 -0.073 0.000 0.838 379 D CB 0.988 41.819 40.800 0.051 0.000 1.124 379 D HN 0.168 nan 8.370 nan 0.000 0.475 380 c N 2.593 120.961 118.600 -0.386 0.000 2.561 380 c HA 0.629 5.201 4.570 0.004 0.000 0.319 380 c C -0.703 173.077 174.090 -0.517 0.000 1.198 380 c CA -0.761 55.387 56.329 -0.302 0.000 1.665 380 c CB 0.166 42.578 42.510 -0.164 0.000 2.258 380 c HN 0.527 nan 8.230 nan 0.000 0.493 381 Y N 0.281 120.597 120.300 0.028 0.000 2.553 381 Y HA 0.581 5.133 4.550 0.004 0.000 0.347 381 Y C -0.044 175.933 175.900 0.128 0.000 1.019 381 Y CA -0.844 57.310 58.100 0.091 0.000 1.032 381 Y CB 1.330 39.869 38.460 0.132 0.000 1.284 381 Y HN 0.548 nan 8.280 nan 0.000 0.466 382 K N 1.645 122.219 120.400 0.289 0.000 2.164 382 K HA 0.448 4.770 4.320 0.004 0.000 0.258 382 K C -1.364 175.385 176.600 0.248 0.000 0.951 382 K CA -0.726 55.699 56.287 0.229 0.000 0.844 382 K CB 0.908 33.483 32.500 0.126 0.000 1.099 382 K HN 0.588 nan 8.250 nan 0.000 0.435 383 F N 3.375 123.254 119.950 -0.118 0.000 2.502 383 F HA 0.257 4.787 4.527 0.005 0.000 0.371 383 F C 0.242 176.031 175.800 -0.018 0.000 1.083 383 F CA -0.374 57.498 58.000 -0.213 0.000 1.174 383 F CB 0.680 39.208 39.000 -0.786 0.000 1.096 383 F HN 0.633 nan 8.300 nan 0.000 0.545 384 A N 7.752 130.438 122.820 -0.222 0.000 2.577 384 A HA 0.395 4.718 4.320 0.004 0.000 0.280 384 A C 0.118 177.523 177.584 -0.297 0.000 1.331 384 A CA -0.229 51.711 52.037 -0.161 0.000 0.935 384 A CB -0.978 18.022 19.000 0.000 0.000 1.082 384 A HN 0.609 nan 8.150 nan 0.000 0.525 385 I N 1.310 121.452 120.570 -0.714 0.000 2.406 385 I HA 0.420 4.592 4.170 0.004 0.000 0.290 385 I C 0.051 176.090 176.117 -0.131 0.000 0.999 385 I CA -0.332 60.689 61.300 -0.465 0.000 1.124 385 I CB 2.124 39.737 38.000 -0.645 0.000 1.289 385 I HN 0.313 nan 8.210 nan 0.000 0.441 386 S N 4.404 120.106 115.700 0.003 0.000 2.671 386 S HA 0.540 5.012 4.470 0.004 0.000 0.277 386 S C -0.991 173.376 174.600 -0.389 0.000 1.165 386 S CA -1.020 57.087 58.200 -0.154 0.000 0.822 386 S CB 1.836 64.953 63.200 -0.138 0.000 1.150 386 S HN 0.631 nan 8.310 nan 0.000 0.479 387 Q N 0.242 119.580 119.800 -0.770 0.000 2.260 387 Q HA 0.759 5.101 4.340 0.004 0.000 0.242 387 Q C -0.535 175.312 176.000 -0.254 0.000 0.932 387 Q CA -0.637 54.807 55.803 -0.597 0.000 0.891 387 Q CB 1.362 29.659 28.738 -0.736 0.000 1.222 387 Q HN 0.628 nan 8.270 nan 0.000 0.453 388 S N 0.136 115.748 115.700 -0.146 0.000 2.541 388 S HA 0.368 4.841 4.470 0.004 0.000 0.280 388 S C -0.268 174.278 174.600 -0.091 0.000 1.112 388 S CA -0.224 57.910 58.200 -0.110 0.000 0.925 388 S CB 1.710 64.848 63.200 -0.103 0.000 1.067 388 S HN 0.767 nan 8.310 nan 0.000 0.479 389 S N 1.212 116.855 115.700 -0.096 0.000 2.539 389 S HA 0.140 4.612 4.470 0.004 0.000 0.221 389 S C 0.778 175.268 174.600 -0.185 0.000 0.987 389 S CA 0.445 58.590 58.200 -0.092 0.000 0.929 389 S CB -0.172 63.002 63.200 -0.042 0.000 0.832 389 S HN 0.904 nan 8.310 nan 0.000 0.492 390 T N -1.897 112.534 114.554 -0.205 0.000 3.296 390 T HA 0.627 4.979 4.350 0.004 0.000 0.285 390 T C 0.821 175.342 174.700 -0.298 0.000 1.014 390 T CA 0.035 61.988 62.100 -0.245 0.000 0.920 390 T CB 0.072 68.838 68.868 -0.171 0.000 1.143 390 T HN 1.241 nan 8.240 nan 0.000 0.522 391 G N 1.040 109.647 108.800 -0.322 0.000 2.655 391 G HA2 -0.001 3.962 3.960 0.004 0.000 0.680 391 G HA3 -0.001 3.962 3.960 0.004 0.000 0.680 391 G C -0.509 174.296 174.900 -0.158 0.000 1.302 391 G CA -0.678 44.261 45.100 -0.268 0.000 0.872 391 G HN 0.452 nan 8.290 nan 0.000 0.540 392 T N 0.065 114.560 114.554 -0.100 0.000 2.884 392 T HA 0.498 4.851 4.350 0.004 0.000 0.298 392 T C 0.355 175.006 174.700 -0.080 0.000 0.998 392 T CA 0.108 62.176 62.100 -0.055 0.000 1.124 392 T CB 1.360 70.223 68.868 -0.008 0.000 0.931 392 T HN 1.133 nan 8.240 nan 0.000 0.531 393 V N 4.962 124.840 119.914 -0.060 0.000 2.407 393 V HA 0.321 4.443 4.120 0.004 0.000 0.291 393 V C -0.031 176.059 176.094 -0.006 0.000 1.018 393 V CA -0.719 61.551 62.300 -0.050 0.000 0.842 393 V CB 1.374 33.161 31.823 -0.060 0.000 0.996 393 V HN 0.898 nan 8.190 nan 0.000 0.426 394 M N 4.633 124.246 119.600 0.022 0.000 2.497 394 M HA 0.393 4.875 4.480 0.004 0.000 0.336 394 M C 0.958 177.308 176.300 0.084 0.000 1.378 394 M CA 0.176 55.507 55.300 0.052 0.000 1.375 394 M CB 0.523 33.163 32.600 0.067 0.000 1.337 394 M HN 0.798 nan 8.290 nan 0.000 0.461 395 G N 1.004 109.846 108.800 0.070 0.000 2.509 395 G HA2 0.513 4.476 3.960 0.004 0.000 0.269 395 G HA3 0.513 4.476 3.960 0.004 0.000 0.269 395 G C 0.841 175.807 174.900 0.109 0.000 1.416 395 G CA -0.052 45.096 45.100 0.080 0.000 1.052 395 G HN 0.704 nan 8.290 nan 0.000 0.542 396 A N -1.111 121.778 122.820 0.116 0.000 1.972 396 A HA -0.007 4.316 4.320 0.004 0.000 0.219 396 A C 2.523 180.198 177.584 0.151 0.000 1.169 396 A CA 2.688 54.813 52.037 0.146 0.000 0.635 396 A CB -0.879 18.254 19.000 0.223 0.000 0.810 396 A HN 1.307 nan 8.150 nan 0.000 0.446 397 V N -2.521 117.473 119.914 0.134 0.000 2.759 397 V HA -0.120 4.003 4.120 0.004 0.000 0.256 397 V C 1.949 178.135 176.094 0.154 0.000 1.080 397 V CA 1.427 63.805 62.300 0.130 0.000 1.101 397 V CB -0.779 31.110 31.823 0.111 0.000 0.698 397 V HN 0.393 nan 8.190 nan 0.000 0.477 398 I N -0.110 120.562 120.570 0.169 0.000 2.400 398 I HA 0.003 4.176 4.170 0.004 0.000 0.248 398 I C 2.573 178.906 176.117 0.360 0.000 1.109 398 I CA 1.636 63.074 61.300 0.230 0.000 1.425 398 I CB -0.815 37.277 38.000 0.154 0.000 1.094 398 I HN 0.327 nan 8.210 nan 0.000 0.425 399 M N 0.119 119.885 119.600 0.276 0.000 2.319 399 M HA -0.083 4.400 4.480 0.004 0.000 0.265 399 M C 0.489 176.937 176.300 0.246 0.000 1.068 399 M CA 0.731 56.210 55.300 0.298 0.000 1.118 399 M CB -0.312 32.384 32.600 0.159 0.000 1.395 399 M HN 0.098 nan 8.290 nan 0.000 0.435 400 E N 0.414 120.698 120.200 0.140 0.000 2.452 400 E HA 0.113 4.465 4.350 0.004 0.000 0.261 400 E C 0.993 177.555 176.600 -0.063 0.000 0.987 400 E CA 0.584 57.011 56.400 0.044 0.000 0.926 400 E CB 0.241 29.980 29.700 0.065 0.000 0.934 400 E HN 0.494 nan 8.360 nan 0.000 0.452 401 G N 2.651 111.392 108.800 -0.098 0.000 2.199 401 G HA2 -0.300 3.662 3.960 0.004 0.000 0.254 401 G HA3 -0.300 3.662 3.960 0.004 0.000 0.254 401 G C -0.111 174.565 174.900 -0.373 0.000 0.982 401 G CA -0.133 44.822 45.100 -0.241 0.000 0.632 401 G HN 0.439 nan 8.290 nan 0.000 0.529 402 F N -0.928 119.099 119.950 0.128 0.000 2.538 402 F HA 0.674 5.204 4.527 0.004 0.000 0.325 402 F C 0.051 175.935 175.800 0.141 0.000 1.066 402 F CA -1.568 56.522 58.000 0.150 0.000 0.946 402 F CB 1.370 40.489 39.000 0.197 0.000 1.199 402 F HN 0.007 nan 8.300 nan 0.000 0.473 403 Y N 2.476 122.877 120.300 0.169 0.000 2.367 403 Y HA 0.606 5.158 4.550 0.004 0.000 0.342 403 Y C -0.989 174.800 175.900 -0.185 0.000 0.979 403 Y CA -1.288 56.807 58.100 -0.008 0.000 1.161 403 Y CB 0.795 39.245 38.460 -0.016 0.000 1.155 403 Y HN 0.269 nan 8.280 nan 0.000 0.503 404 V N 7.407 126.991 119.914 -0.551 0.000 2.384 404 V HA 0.366 4.488 4.120 0.004 0.000 0.287 404 V C -0.645 174.881 176.094 -0.946 0.000 1.020 404 V CA -1.012 60.779 62.300 -0.849 0.000 0.850 404 V CB 1.327 32.715 31.823 -0.724 0.000 0.987 404 V HN 0.538 nan 8.190 nan 0.000 0.436 405 V N 5.628 124.930 119.914 -1.019 0.000 2.350 405 V HA 0.409 4.531 4.120 0.004 0.000 0.276 405 V C -0.382 175.217 176.094 -0.825 0.000 1.028 405 V CA -0.278 61.557 62.300 -0.775 0.000 0.860 405 V CB 1.041 32.536 31.823 -0.546 0.000 0.990 405 V HN 0.715 nan 8.190 nan 0.000 0.453 406 F N 2.945 122.386 119.950 -0.849 0.000 2.451 406 F HA 0.277 4.807 4.527 0.004 0.000 0.356 406 F C 0.798 176.239 175.800 -0.599 0.000 1.178 406 F CA -0.418 57.014 58.000 -0.946 0.000 1.210 406 F CB 0.457 38.346 39.000 -1.852 0.000 1.504 406 F HN 0.430 nan 8.300 nan 0.000 0.598 407 D N 2.927 123.210 120.400 -0.195 0.000 2.558 407 D HA 0.111 4.753 4.640 0.004 0.000 0.221 407 D C 1.400 177.730 176.300 0.051 0.000 1.143 407 D CA 0.074 54.040 54.000 -0.057 0.000 1.010 407 D CB 0.260 41.038 40.800 -0.036 0.000 1.068 407 D HN 0.427 nan 8.370 nan 0.000 0.511 408 R N 1.583 122.152 120.500 0.115 0.000 2.096 408 R HA -0.095 4.247 4.340 0.004 0.000 0.235 408 R C 2.128 178.549 176.300 0.202 0.000 1.127 408 R CA 1.406 57.666 56.100 0.267 0.000 0.968 408 R CB -0.067 30.438 30.300 0.342 0.000 0.861 408 R HN 0.359 nan 8.270 nan 0.000 0.440 409 A N 1.234 124.141 122.820 0.145 0.000 1.940 409 A HA -0.164 4.159 4.320 0.004 0.000 0.219 409 A C 1.753 179.374 177.584 0.061 0.000 1.176 409 A CA 1.363 53.462 52.037 0.104 0.000 0.631 409 A CB -0.224 18.824 19.000 0.080 0.000 0.814 409 A HN 0.227 nan 8.150 nan 0.000 0.446 410 R N -1.248 119.269 120.500 0.029 0.000 2.468 410 R HA 0.186 4.529 4.340 0.004 0.000 0.280 410 R C -0.486 175.823 176.300 0.014 0.000 0.963 410 R CA -0.062 56.031 56.100 -0.012 0.000 1.083 410 R CB 0.161 30.403 30.300 -0.097 0.000 1.200 410 R HN 0.425 nan 8.270 nan 0.000 0.541 411 K N 1.678 122.123 120.400 0.075 0.000 3.148 411 K HA -0.236 4.087 4.320 0.004 0.000 0.267 411 K C -0.647 176.021 176.600 0.112 0.000 0.996 411 K CA 0.996 57.351 56.287 0.112 0.000 0.737 411 K CB -1.165 31.379 32.500 0.074 0.000 1.308 411 K HN 0.479 nan 8.250 nan 0.000 0.470 412 R N -0.762 119.801 120.500 0.106 0.000 2.739 412 R HA 0.664 5.006 4.340 0.004 0.000 0.271 412 R C -0.975 175.391 176.300 0.109 0.000 1.010 412 R CA -1.125 55.053 56.100 0.129 0.000 0.897 412 R CB 1.342 31.689 30.300 0.079 0.000 1.236 412 R HN 0.049 nan 8.270 nan 0.000 0.466 413 I N 1.209 121.845 120.570 0.109 0.000 2.406 413 I HA 0.441 4.613 4.170 0.004 0.000 0.290 413 I C 0.121 176.147 176.117 -0.151 0.000 0.999 413 I CA -0.923 60.270 61.300 -0.178 0.000 1.124 413 I CB 2.255 40.052 38.000 -0.338 0.000 1.289 413 I HN 0.873 nan 8.210 nan 0.000 0.441 414 G N 5.409 113.900 108.800 -0.516 0.000 2.371 414 G HA2 0.690 4.652 3.960 0.004 0.000 0.326 414 G HA3 0.690 4.652 3.960 0.004 0.000 0.326 414 G C -1.268 173.128 174.900 -0.840 0.000 1.127 414 G CA -0.217 44.344 45.100 -0.899 0.000 0.885 414 G HN 0.325 nan 8.290 nan 0.000 0.477 415 F N 0.709 120.347 119.950 -0.519 0.000 2.520 415 F HA 0.733 5.263 4.527 0.005 0.000 0.322 415 F C 0.463 176.117 175.800 -0.243 0.000 1.103 415 F CA -0.521 57.284 58.000 -0.326 0.000 0.926 415 F CB 2.656 41.531 39.000 -0.210 0.000 1.154 415 F HN 0.704 nan 8.300 nan 0.000 0.453 416 A N 1.607 124.462 122.820 0.058 0.000 2.556 416 A HA 0.772 5.095 4.320 0.004 0.000 0.294 416 A C -1.411 176.401 177.584 0.381 0.000 1.091 416 A CA -0.845 51.284 52.037 0.154 0.000 0.704 416 A CB 1.153 20.104 19.000 -0.083 0.000 1.300 416 A HN 0.442 nan 8.150 nan 0.000 0.406 417 V N 1.668 121.798 119.914 0.360 0.000 2.585 417 V HA 0.296 4.419 4.120 0.004 0.000 0.296 417 V C 1.144 177.365 176.094 0.212 0.000 1.035 417 V CA 0.420 62.894 62.300 0.289 0.000 1.084 417 V CB 1.083 32.979 31.823 0.121 0.000 0.953 417 V HN 0.929 nan 8.190 nan 0.000 0.483 418 S N 4.013 119.809 115.700 0.159 0.000 2.601 418 S HA 0.468 4.941 4.470 0.004 0.000 0.271 418 S C 1.380 176.029 174.600 0.082 0.000 1.305 418 S CA -0.076 58.208 58.200 0.140 0.000 1.022 418 S CB 1.497 64.769 63.200 0.121 0.000 0.940 418 S HN 0.976 nan 8.310 nan 0.000 0.525 419 A N 2.121 124.969 122.820 0.046 0.000 2.024 419 A HA -0.074 4.248 4.320 0.004 0.000 0.220 419 A C 1.716 179.376 177.584 0.127 0.000 1.164 419 A CA 1.486 53.546 52.037 0.039 0.000 0.643 419 A CB -1.281 17.708 19.000 -0.019 0.000 0.806 419 A HN 1.287 nan 8.150 nan 0.000 0.451 420 c N 0.196 118.858 118.600 0.103 0.000 2.447 420 c HA 0.610 5.183 4.570 0.004 0.000 0.402 420 c C 0.587 174.718 174.090 0.067 0.000 1.356 420 c CA -0.838 55.538 56.329 0.079 0.000 1.712 420 c CB -2.799 39.730 42.510 0.033 0.000 2.540 420 c HN 0.637 nan 8.230 nan 0.000 0.593 421 H N -0.571 118.480 119.070 -0.030 0.000 2.607 421 H HA 0.618 5.176 4.556 0.004 0.000 0.367 421 H C 0.039 175.372 175.328 0.008 0.000 1.181 421 H CA -0.643 55.360 56.048 -0.075 0.000 1.402 421 H CB 0.625 30.332 29.762 -0.091 0.000 1.474 421 H HN 0.318 nan 8.280 nan 0.000 0.596 422 V N 0.809 120.642 119.914 -0.136 0.000 2.607 422 V HA 0.465 4.588 4.120 0.004 0.000 0.289 422 V C -0.365 175.683 176.094 -0.077 0.000 1.053 422 V CA -0.564 61.622 62.300 -0.189 0.000 0.996 422 V CB -0.006 31.689 31.823 -0.213 0.000 0.995 422 V HN 1.238 nan 8.190 nan 0.000 0.476 423 H N 0.842 119.721 119.070 -0.318 0.000 3.057 423 H HA 0.643 5.201 4.556 0.004 0.000 0.308 423 H C -1.296 173.894 175.328 -0.230 0.000 1.276 423 H CA -0.582 55.335 56.048 -0.218 0.000 1.325 423 H CB 1.059 30.723 29.762 -0.163 0.000 1.963 423 H HN 0.687 nan 8.280 nan 0.000 0.524 424 D N 0.550 120.832 120.400 -0.196 0.000 2.607 424 D HA 0.116 4.759 4.640 0.004 0.000 0.253 424 D C 1.063 177.322 176.300 -0.069 0.000 1.171 424 D CA -0.420 53.461 54.000 -0.198 0.000 1.084 424 D CB 0.306 41.034 40.800 -0.119 0.000 1.203 424 D HN 0.734 nan 8.370 nan 0.000 0.629 425 E N -0.542 119.546 120.200 -0.188 0.000 2.502 425 E HA -0.011 4.342 4.350 0.004 0.000 0.194 425 E C 0.763 177.083 176.600 -0.467 0.000 1.062 425 E CA 0.530 56.722 56.400 -0.347 0.000 0.867 425 E CB -0.324 29.058 29.700 -0.529 0.000 0.888 425 E HN 0.507 nan 8.360 nan 0.000 0.510 426 F N 0.719 120.691 119.950 0.036 0.000 2.592 426 F HA 0.351 4.881 4.527 0.004 0.000 0.280 426 F C 1.317 177.145 175.800 0.046 0.000 1.083 426 F CA -0.231 57.794 58.000 0.040 0.000 1.365 426 F CB 0.578 39.602 39.000 0.040 0.000 1.100 426 F HN -0.235 nan 8.300 nan 0.000 0.633 427 R N -0.482 120.147 120.500 0.215 0.000 2.795 427 R HA 0.647 4.990 4.340 0.004 0.000 0.275 427 R C -1.221 175.152 176.300 0.122 0.000 0.981 427 R CA -0.609 55.582 56.100 0.152 0.000 0.917 427 R CB 2.221 32.604 30.300 0.139 0.000 1.202 427 R HN -0.184 nan 8.270 nan 0.000 0.469 428 T N 0.641 115.266 114.554 0.119 0.000 2.916 428 T HA 0.454 4.806 4.350 0.004 0.000 0.298 428 T C -0.524 174.248 174.700 0.120 0.000 1.031 428 T CA -0.713 61.472 62.100 0.141 0.000 0.993 428 T CB 1.919 70.868 68.868 0.135 0.000 1.045 428 T HN 0.709 nan 8.240 nan 0.000 0.454 429 A N 1.949 124.836 122.820 0.111 0.000 2.483 429 A HA 0.695 5.018 4.320 0.004 0.000 0.238 429 A C 0.379 178.063 177.584 0.167 0.000 1.070 429 A CA -0.123 51.975 52.037 0.102 0.000 0.770 429 A CB -0.190 18.761 19.000 -0.083 0.000 1.008 429 A HN 1.233 nan 8.150 nan 0.000 0.497 430 A N 1.140 124.117 122.820 0.261 0.000 2.556 430 A HA 0.682 5.004 4.320 0.004 0.000 0.294 430 A C -1.122 176.625 177.584 0.271 0.000 1.091 430 A CA -0.456 51.719 52.037 0.231 0.000 0.704 430 A CB 1.567 20.641 19.000 0.124 0.000 1.300 430 A HN 1.352 nan 8.150 nan 0.000 0.406 431 V N 2.224 122.260 119.914 0.204 0.000 2.443 431 V HA 0.617 4.740 4.120 0.004 0.000 0.293 431 V C -0.502 175.588 176.094 -0.006 0.000 1.021 431 V CA -0.325 62.025 62.300 0.084 0.000 0.848 431 V CB 1.078 33.001 31.823 0.167 0.000 0.998 431 V HN 1.041 nan 8.190 nan 0.000 0.424 432 E N 3.568 123.648 120.200 -0.200 0.000 2.413 432 E HA 0.890 5.243 4.350 0.004 0.000 0.277 432 E C -0.385 175.873 176.600 -0.570 0.000 0.958 432 E CA -0.856 55.379 56.400 -0.275 0.000 0.779 432 E CB 2.952 32.637 29.700 -0.026 0.000 1.278 432 E HN 0.794 nan 8.360 nan 0.000 0.456 433 G N 0.754 109.103 108.800 -0.752 0.000 2.427 433 G HA2 0.465 4.427 3.960 0.004 0.000 0.306 433 G HA3 0.465 4.427 3.960 0.004 0.000 0.306 433 G C -3.001 171.634 174.900 -0.441 0.000 1.280 433 G CA -0.728 43.810 45.100 -0.937 0.000 0.837 433 G HN 0.521 nan 8.290 nan 0.000 0.482 434 P HA 0.712 nan 4.420 nan 0.000 0.282 434 P C -1.480 175.530 177.300 -0.484 0.000 1.259 434 P CA -0.375 62.591 63.100 -0.223 0.000 0.826 434 P CB 1.200 32.986 31.700 0.143 0.000 1.064 435 F N -0.653 119.319 119.950 0.038 0.000 2.546 435 F HA 0.429 4.959 4.527 0.004 0.000 0.320 435 F C 0.110 175.946 175.800 0.060 0.000 1.076 435 F CA -0.944 57.095 58.000 0.065 0.000 0.928 435 F CB 2.047 41.124 39.000 0.128 0.000 1.189 435 F HN -0.065 nan 8.300 nan 0.000 0.465 436 V N 1.512 121.555 119.914 0.214 0.000 2.459 436 V HA 0.473 4.596 4.120 0.004 0.000 0.295 436 V C -0.315 175.834 176.094 0.091 0.000 1.029 436 V CA -0.631 61.746 62.300 0.128 0.000 0.874 436 V CB 1.895 33.770 31.823 0.087 0.000 0.985 436 V HN 0.802 nan 8.190 nan 0.000 0.438 437 T N 3.851 118.442 114.554 0.061 0.000 2.829 437 T HA 0.493 4.846 4.350 0.004 0.000 0.282 437 T C 1.047 175.760 174.700 0.023 0.000 0.990 437 T CA 0.085 62.198 62.100 0.021 0.000 1.028 437 T CB 1.569 70.440 68.868 0.004 0.000 0.951 437 T HN 0.652 nan 8.240 nan 0.000 0.460 438 L N 1.178 122.408 121.223 0.011 0.000 2.270 438 L HA 0.267 4.609 4.340 0.004 0.000 0.210 438 L C 1.131 178.005 176.870 0.007 0.000 1.104 438 L CA 0.899 55.745 54.840 0.011 0.000 0.804 438 L CB -0.766 41.297 42.059 0.007 0.000 0.937 438 L HN 0.735 nan 8.230 nan 0.000 0.450 439 D N -0.529 119.871 120.400 0.001 0.000 2.343 439 D HA 0.280 4.923 4.640 0.004 0.000 0.255 439 D C 0.628 176.932 176.300 0.005 0.000 1.187 439 D CA -0.282 53.717 54.000 -0.001 0.000 0.875 439 D CB 1.512 42.306 40.800 -0.009 0.000 1.136 439 D HN 0.278 nan 8.370 nan 0.000 0.469 440 M N 2.195 121.799 119.600 0.006 0.000 2.494 440 M HA 0.087 4.569 4.480 0.004 0.000 0.232 440 M C 0.543 176.849 176.300 0.009 0.000 1.137 440 M CA 0.001 55.308 55.300 0.011 0.000 1.012 440 M CB -0.337 32.270 32.600 0.010 0.000 1.567 440 M HN 0.418 nan 8.290 nan 0.000 0.486 441 E N 1.357 121.559 120.200 0.003 0.000 2.414 441 E HA -0.074 4.278 4.350 0.004 0.000 0.263 441 E C -0.595 176.012 176.600 0.012 0.000 1.000 441 E CA -0.036 56.364 56.400 0.001 0.000 0.914 441 E CB 0.562 30.257 29.700 -0.008 0.000 0.948 441 E HN 0.186 nan 8.360 nan 0.000 0.444 442 D N 2.910 123.317 120.400 0.011 0.000 2.390 442 D HA 0.005 4.648 4.640 0.004 0.000 0.249 442 D C -0.067 176.253 176.300 0.032 0.000 1.144 442 D CA -0.362 53.653 54.000 0.025 0.000 0.880 442 D CB 0.689 41.501 40.800 0.020 0.000 1.182 442 D HN 0.369 nan 8.370 nan 0.000 0.451 443 c N 3.493 122.125 118.600 0.055 0.000 2.696 443 c HA 0.360 4.933 4.570 0.004 0.000 0.264 443 c C 1.410 175.566 174.090 0.110 0.000 1.288 443 c CA -0.084 56.290 56.329 0.076 0.000 1.717 443 c CB -0.980 41.586 42.510 0.093 0.000 1.893 443 c HN 0.721 nan 8.230 nan 0.000 0.577 444 G N -1.018 107.843 108.800 0.103 0.000 2.441 444 G HA2 0.169 4.132 3.960 0.004 0.000 0.243 444 G HA3 0.169 4.132 3.960 0.004 0.000 0.243 444 G C 0.193 175.186 174.900 0.154 0.000 1.281 444 G CA 0.041 45.223 45.100 0.137 0.000 0.854 444 G HN 0.449 nan 8.290 nan 0.000 0.560 445 Y N 2.257 122.612 120.300 0.092 0.000 2.243 445 Y HA 0.025 4.577 4.550 0.004 0.000 0.293 445 Y C 1.497 177.446 175.900 0.081 0.000 1.124 445 Y CA 0.912 59.073 58.100 0.102 0.000 1.159 445 Y CB 0.213 38.771 38.460 0.163 0.000 1.008 445 Y HN 0.461 nan 8.280 nan 0.000 0.527 446 N N -0.013 118.762 118.700 0.125 0.000 2.448 446 N HA 0.550 5.292 4.740 0.004 0.000 0.274 446 N C -0.210 175.291 175.510 -0.015 0.000 1.239 446 N CA 0.861 53.923 53.050 0.019 0.000 0.982 446 N CB 1.175 39.716 38.487 0.089 0.000 1.199 446 N HN 0.179 nan 8.380 nan 0.000 0.576 447 I N 0.000 120.552 120.570 -0.030 0.000 2.984 447 I HA 0.000 4.173 4.170 0.004 0.000 0.288 447 I CA 0.000 nan 61.300 nan 0.000 1.566 447 I CB 0.000 nan 38.000 nan 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494