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 2wf3_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 SLQLcGXXXX XXXXXXXASV 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 0.000 176.656 176.600 0.093 0.000 1.382 62 E CA 0.000 56.447 56.400 0.078 0.000 0.976 62 E CB 0.000 29.752 29.700 0.087 0.000 0.812 63 M N 1.575 121.225 119.600 0.084 0.000 2.486 63 M HA 0.262 4.745 4.480 0.006 0.000 0.264 63 M C 0.364 176.704 176.300 0.067 0.000 1.125 63 M CA 0.175 55.532 55.300 0.095 0.000 1.144 63 M CB 1.006 33.672 32.600 0.109 0.000 1.353 63 M HN -0.058 nan 8.290 nan 0.000 0.466 64 V N 2.364 122.307 119.914 0.048 0.000 2.788 64 V HA -0.118 4.006 4.120 0.006 0.000 0.307 64 V C 0.667 176.761 176.094 0.000 0.000 1.069 64 V CA 0.670 62.988 62.300 0.029 0.000 1.173 64 V CB 0.377 32.210 31.823 0.016 0.000 0.925 64 V HN 0.545 nan 8.190 nan 0.000 0.492 65 D N 2.828 123.228 120.400 0.000 0.000 2.837 65 D HA -0.187 4.457 4.640 0.006 0.000 0.230 65 D C 0.977 177.250 176.300 -0.045 0.000 1.152 65 D CA 1.133 55.121 54.000 -0.020 0.000 0.736 65 D CB -0.793 39.987 40.800 -0.033 0.000 1.084 65 D HN 0.912 nan 8.370 nan 0.000 0.429 66 N N -0.140 118.550 118.700 -0.017 0.000 2.383 66 N HA 0.001 4.745 4.740 0.006 0.000 0.192 66 N C 0.403 175.913 175.510 0.000 0.000 1.141 66 N CA 0.202 53.244 53.050 -0.013 0.000 0.851 66 N CB -0.052 38.475 38.487 0.066 0.000 0.976 66 N HN 0.386 nan 8.380 nan 0.000 0.465 67 L N 0.216 121.428 121.223 -0.018 0.000 2.334 67 L HA 0.561 4.905 4.340 0.006 0.000 0.276 67 L C 0.329 177.129 176.870 -0.116 0.000 1.014 67 L CA -0.886 53.924 54.840 -0.050 0.000 0.815 67 L CB 1.685 43.756 42.059 0.021 0.000 1.268 67 L HN -0.068 nan 8.230 nan 0.000 0.428 68 R N 1.071 121.344 120.500 -0.377 0.000 2.950 68 R HA 0.905 5.248 4.340 0.006 0.000 0.253 68 R C -0.459 175.414 176.300 -0.711 0.000 1.168 68 R CA -0.903 54.905 56.100 -0.486 0.000 1.014 68 R CB 2.107 32.085 30.300 -0.537 0.000 1.228 68 R HN 0.824 nan 8.270 nan 0.000 0.487 69 G N 0.142 108.675 108.800 -0.445 0.000 2.356 69 G HA2 0.296 4.260 3.960 0.006 0.000 0.294 69 G HA3 0.296 4.260 3.960 0.006 0.000 0.294 69 G C -1.711 173.124 174.900 -0.110 0.000 1.423 69 G CA -0.746 44.185 45.100 -0.281 0.000 0.806 69 G HN 0.200 nan 8.290 nan 0.000 0.527 70 K N 0.392 120.760 120.400 -0.052 0.000 2.259 70 K HA 0.616 4.940 4.320 0.006 0.000 0.252 70 K C 0.159 176.689 176.600 -0.117 0.000 0.936 70 K CA -0.634 55.617 56.287 -0.059 0.000 0.810 70 K CB 2.141 34.639 32.500 -0.003 0.000 1.143 70 K HN 0.525 nan 8.250 nan 0.000 0.427 71 S N 0.541 116.183 115.700 -0.097 0.000 2.573 71 S HA 0.052 4.525 4.470 0.006 0.000 0.297 71 S C 1.288 175.869 174.600 -0.033 0.000 1.280 71 S CA 1.641 59.800 58.200 -0.067 0.000 1.061 71 S CB -0.301 62.886 63.200 -0.023 0.000 0.812 71 S HN 0.874 nan 8.310 nan 0.000 0.500 72 G N 3.781 112.574 108.800 -0.011 0.000 2.196 72 G HA2 -0.275 3.689 3.960 0.006 0.000 0.268 72 G HA3 -0.275 3.689 3.960 0.006 0.000 0.268 72 G C 0.392 175.313 174.900 0.035 0.000 0.975 72 G CA 0.895 46.007 45.100 0.020 0.000 0.648 72 G HN 0.783 nan 8.290 nan 0.000 0.538 73 Q N -0.473 119.347 119.800 0.033 0.000 2.139 73 Q HA 0.466 4.810 4.340 0.006 0.000 0.219 73 Q C 1.033 177.173 176.000 0.233 0.000 0.805 73 Q CA 0.138 56.023 55.803 0.137 0.000 1.024 73 Q CB 1.458 30.268 28.738 0.119 0.000 1.163 73 Q HN 1.639 nan 8.270 nan 0.000 0.485 74 G N 0.906 109.738 108.800 0.053 0.000 2.746 74 G HA2 -0.246 3.718 3.960 0.006 0.000 0.685 74 G HA3 -0.246 3.718 3.960 0.006 0.000 0.685 74 G C -1.327 173.522 174.900 -0.084 0.000 1.350 74 G CA -0.934 44.173 45.100 0.011 0.000 0.837 74 G HN 0.154 nan 8.290 nan 0.000 0.564 75 Y N -0.018 120.258 120.300 -0.040 0.000 2.377 75 Y HA 0.687 5.240 4.550 0.006 0.000 0.339 75 Y C 0.548 176.409 175.900 -0.066 0.000 1.011 75 Y CA -0.386 57.668 58.100 -0.076 0.000 1.093 75 Y CB 1.979 40.386 38.460 -0.088 0.000 1.201 75 Y HN 0.830 nan 8.280 nan 0.000 0.455 76 Y N 0.196 120.554 120.300 0.096 0.000 2.499 76 Y HA 0.824 5.377 4.550 0.005 0.000 0.347 76 Y C -1.631 174.308 175.900 0.066 0.000 0.987 76 Y CA -1.704 56.419 58.100 0.038 0.000 1.044 76 Y CB 0.907 39.418 38.460 0.085 0.000 1.245 76 Y HN 0.444 nan 8.280 nan 0.000 0.461 77 V N 2.272 122.314 119.914 0.213 0.000 2.815 77 V HA 0.405 4.529 4.120 0.006 0.000 0.314 77 V C -0.651 175.567 176.094 0.206 0.000 1.064 77 V CA -0.860 61.532 62.300 0.154 0.000 0.952 77 V CB 1.788 33.642 31.823 0.051 0.000 1.020 77 V HN 0.986 nan 8.190 nan 0.000 0.439 78 E N 5.010 125.328 120.200 0.197 0.000 2.313 78 E HA 0.490 4.843 4.350 0.006 0.000 0.276 78 E C -0.833 175.815 176.600 0.079 0.000 1.031 78 E CA -0.287 56.212 56.400 0.164 0.000 0.857 78 E CB 0.943 30.759 29.700 0.195 0.000 1.040 78 E HN 0.667 nan 8.360 nan 0.000 0.408 79 M N 1.952 121.584 119.600 0.053 0.000 2.658 79 M HA 0.348 4.832 4.480 0.006 0.000 0.295 79 M C -0.580 175.733 176.300 0.021 0.000 1.248 79 M CA -0.975 54.332 55.300 0.012 0.000 0.843 79 M CB 2.446 35.032 32.600 -0.023 0.000 1.749 79 M HN 0.573 nan 8.290 nan 0.000 0.464 80 T N -0.767 113.797 114.554 0.016 0.000 2.887 80 T HA 0.832 5.186 4.350 0.006 0.000 0.288 80 T C -0.938 173.778 174.700 0.027 0.000 1.021 80 T CA -0.727 61.385 62.100 0.020 0.000 1.000 80 T CB 1.559 70.437 68.868 0.017 0.000 1.034 80 T HN 0.434 nan 8.240 nan 0.000 0.467 81 V N 1.459 121.373 119.914 -0.001 0.000 2.656 81 V HA 0.909 5.033 4.120 0.006 0.000 0.307 81 V C 0.808 176.926 176.094 0.041 0.000 1.051 81 V CA 0.167 62.444 62.300 -0.037 0.000 0.893 81 V CB 0.798 32.434 31.823 -0.312 0.000 0.999 81 V HN 1.689 nan 8.190 nan 0.000 0.426 82 G N 3.587 112.450 108.800 0.106 0.000 2.707 82 G HA2 0.032 3.996 3.960 0.006 0.000 0.686 82 G HA3 0.032 3.996 3.960 0.006 0.000 0.686 82 G C -0.555 174.419 174.900 0.124 0.000 1.315 82 G CA -0.364 44.848 45.100 0.187 0.000 0.832 82 G HN 1.070 nan 8.290 nan 0.000 0.573 83 S N 2.473 118.244 115.700 0.119 0.000 2.659 83 S HA 0.742 5.216 4.470 0.006 0.000 0.312 83 S C -2.236 172.404 174.600 0.067 0.000 1.114 83 S CA -0.843 57.404 58.200 0.079 0.000 1.063 83 S CB 2.602 65.844 63.200 0.069 0.000 0.996 83 S HN 0.792 nan 8.310 nan 0.000 0.478 84 P HA 0.339 nan 4.420 nan 0.000 0.274 84 P C -2.880 174.450 177.300 0.050 0.000 1.246 84 P CA -1.932 61.193 63.100 0.042 0.000 0.795 84 P CB -0.632 31.084 31.700 0.027 0.000 1.006 85 P HA 0.107 nan 4.420 nan 0.000 0.271 85 P C -0.643 176.678 177.300 0.036 0.000 1.226 85 P CA 0.389 63.514 63.100 0.041 0.000 0.765 85 P CB 0.429 32.145 31.700 0.027 0.000 0.835 86 Q N 1.535 121.363 119.800 0.047 0.000 2.314 86 Q HA 0.307 4.650 4.340 0.006 0.000 0.259 86 Q C -0.096 175.917 176.000 0.022 0.000 0.951 86 Q CA -0.453 55.372 55.803 0.037 0.000 0.909 86 Q CB 1.133 29.916 28.738 0.076 0.000 1.236 86 Q HN 0.349 nan 8.270 nan 0.000 0.444 87 T N 3.976 118.538 114.554 0.014 0.000 2.794 87 T HA 0.451 4.805 4.350 0.006 0.000 0.296 87 T C -0.245 174.467 174.700 0.019 0.000 0.949 87 T CA -0.120 61.991 62.100 0.018 0.000 1.101 87 T CB 0.173 69.053 68.868 0.021 0.000 0.905 87 T HN 0.318 nan 8.240 nan 0.000 0.516 88 L N 3.525 124.766 121.223 0.029 0.000 2.393 88 L HA 0.481 4.825 4.340 0.006 0.000 0.260 88 L C -0.006 176.902 176.870 0.062 0.000 1.002 88 L CA -1.041 53.821 54.840 0.036 0.000 0.818 88 L CB 2.226 44.303 42.059 0.029 0.000 1.369 88 L HN 0.544 nan 8.230 nan 0.000 0.412 89 N N 2.428 121.158 118.700 0.049 0.000 2.434 89 N HA 0.533 5.277 4.740 0.006 0.000 0.272 89 N C -1.198 174.386 175.510 0.124 0.000 1.040 89 N CA -0.537 52.554 53.050 0.068 0.000 0.956 89 N CB 1.352 39.723 38.487 -0.193 0.000 1.108 89 N HN 0.248 nan 8.380 nan 0.000 0.481 90 I N 3.039 123.709 120.570 0.167 0.000 2.447 90 I HA 0.214 4.388 4.170 0.006 0.000 0.287 90 I C -0.071 176.072 176.117 0.044 0.000 1.023 90 I CA -0.649 60.722 61.300 0.119 0.000 1.083 90 I CB 1.621 39.687 38.000 0.109 0.000 1.245 90 I HN 0.484 nan 8.210 nan 0.000 0.434 91 L N 7.715 128.834 121.223 -0.173 0.000 2.455 91 L HA 0.235 4.579 4.340 0.006 0.000 0.272 91 L C 0.081 176.822 176.870 -0.214 0.000 1.174 91 L CA -0.314 54.310 54.840 -0.359 0.000 0.869 91 L CB 0.909 42.362 42.059 -1.008 0.000 1.130 91 L HN 0.507 nan 8.230 nan 0.000 0.474 92 V N 1.703 121.531 119.914 -0.144 0.000 2.348 92 V HA 0.406 4.530 4.120 0.006 0.000 0.270 92 V C -0.546 175.456 176.094 -0.154 0.000 1.037 92 V CA -0.551 61.655 62.300 -0.157 0.000 0.872 92 V CB 1.125 32.855 31.823 -0.155 0.000 1.002 92 V HN 0.783 nan 8.190 nan 0.000 0.464 93 D N 4.110 124.416 120.400 -0.156 0.000 2.461 93 D HA 0.303 4.946 4.640 0.006 0.000 0.240 93 D C 1.327 177.581 176.300 -0.077 0.000 1.094 93 D CA 0.237 54.173 54.000 -0.106 0.000 0.868 93 D CB 1.889 42.634 40.800 -0.093 0.000 1.062 93 D HN 0.817 nan 8.370 nan 0.000 0.530 94 T N -0.159 114.354 114.554 -0.070 0.000 3.098 94 T HA 0.049 4.403 4.350 0.006 0.000 0.266 94 T C 1.517 176.340 174.700 0.205 0.000 1.145 94 T CA 0.545 62.664 62.100 0.032 0.000 1.092 94 T CB 0.093 68.875 68.868 -0.143 0.000 0.908 94 T HN 0.298 nan 8.240 nan 0.000 0.526 95 G N 0.517 109.398 108.800 0.134 0.000 3.126 95 G HA2 0.452 4.416 3.960 0.006 0.000 0.224 95 G HA3 0.452 4.416 3.960 0.006 0.000 0.224 95 G C 0.349 175.367 174.900 0.196 0.000 1.142 95 G CA 0.168 45.385 45.100 0.195 0.000 0.759 95 G HN 0.806 nan 8.290 nan 0.000 0.550 96 S N -2.031 113.735 115.700 0.111 0.000 2.752 96 S HA 0.657 5.130 4.470 0.006 0.000 0.284 96 S C -0.179 174.449 174.600 0.047 0.000 1.189 96 S CA -0.188 58.072 58.200 0.100 0.000 0.835 96 S CB 1.674 65.033 63.200 0.266 0.000 1.192 96 S HN -0.055 nan 8.310 nan 0.000 0.506 97 S N 0.069 115.807 115.700 0.063 0.000 2.993 97 S HA 0.395 4.869 4.470 0.006 0.000 0.257 97 S C -0.770 173.909 174.600 0.131 0.000 0.997 97 S CA -0.434 57.800 58.200 0.057 0.000 1.191 97 S CB -0.327 62.876 63.200 0.005 0.000 1.143 97 S HN 0.665 nan 8.310 nan 0.000 0.655 98 N N 1.266 120.084 118.700 0.197 0.000 2.400 98 N HA 0.459 5.203 4.740 0.006 0.000 0.288 98 N C -1.290 174.424 175.510 0.340 0.000 1.024 98 N CA -0.405 52.810 53.050 0.275 0.000 0.894 98 N CB 1.095 39.786 38.487 0.340 0.000 1.173 98 N HN 0.285 nan 8.380 nan 0.000 0.487 99 F N 2.351 122.375 119.950 0.123 0.000 2.424 99 F HA 0.645 5.175 4.527 0.005 0.000 0.356 99 F C -0.219 175.591 175.800 0.017 0.000 1.110 99 F CA -0.564 57.463 58.000 0.046 0.000 1.161 99 F CB 0.425 39.444 39.000 0.032 0.000 1.115 99 F HN 0.457 nan 8.300 nan 0.000 0.507 100 A N 5.668 128.330 122.820 -0.263 0.000 2.547 100 A HA 0.693 5.017 4.320 0.006 0.000 0.297 100 A C -1.562 175.753 177.584 -0.450 0.000 1.056 100 A CA -0.473 51.260 52.037 -0.507 0.000 0.688 100 A CB 1.616 20.146 19.000 -0.783 0.000 1.282 100 A HN 1.060 nan 8.150 nan 0.000 0.400 101 V N -0.560 119.113 119.914 -0.400 0.000 2.971 101 V HA 0.921 5.045 4.120 0.006 0.000 0.309 101 V C 0.363 176.458 176.094 0.002 0.000 1.130 101 V CA -0.218 61.992 62.300 -0.150 0.000 0.964 101 V CB 1.276 32.953 31.823 -0.245 0.000 1.029 101 V HN 1.948 nan 8.190 nan 0.000 0.427 102 G N 1.847 110.750 108.800 0.171 0.000 2.265 102 G HA2 0.505 4.469 3.960 0.006 0.000 0.240 102 G HA3 0.505 4.469 3.960 0.006 0.000 0.240 102 G C 0.564 175.543 174.900 0.132 0.000 1.270 102 G CA 0.253 45.432 45.100 0.131 0.000 0.901 102 G HN 2.065 nan 8.290 nan 0.000 0.507 103 A N 1.408 124.275 122.820 0.078 0.000 2.624 103 A HA 0.783 5.107 4.320 0.006 0.000 0.287 103 A C 0.657 178.178 177.584 -0.105 0.000 1.087 103 A CA 0.804 52.901 52.037 0.099 0.000 0.964 103 A CB 0.167 19.201 19.000 0.056 0.000 1.231 103 A HN 1.945 nan 8.150 nan 0.000 0.551 104 A N 0.076 122.658 122.820 -0.396 0.000 2.594 104 A HA 0.759 5.083 4.320 0.006 0.000 0.295 104 A C -3.323 173.740 177.584 -0.870 0.000 1.071 104 A CA -1.420 50.228 52.037 -0.648 0.000 0.685 104 A CB 0.567 19.418 19.000 -0.247 0.000 1.285 104 A HN 0.010 nan 8.150 nan 0.000 0.405 105 P HA 0.262 nan 4.420 nan 0.000 0.266 105 P C -0.778 176.409 177.300 -0.188 0.000 1.195 105 P CA 0.602 63.422 63.100 -0.467 0.000 0.768 105 P CB 0.215 31.773 31.700 -0.238 0.000 0.838 106 H N 3.263 122.193 119.070 -0.232 0.000 2.996 106 H HA 0.220 4.779 4.556 0.006 0.000 0.368 106 H C -2.144 173.068 175.328 -0.193 0.000 1.185 106 H CA -1.888 54.039 56.048 -0.202 0.000 1.160 106 H CB 2.206 31.843 29.762 -0.209 0.000 1.820 106 H HN 0.138 nan 8.280 nan 0.000 0.547 107 P HA -0.044 nan 4.420 nan 0.000 0.220 107 P C 1.004 178.328 177.300 0.040 0.000 1.148 107 P CA 1.198 64.118 63.100 -0.301 0.000 0.803 107 P CB 0.016 31.395 31.700 -0.536 0.000 0.782 108 F N -1.520 118.519 119.950 0.148 0.000 2.727 108 F HA 0.190 4.721 4.527 0.006 0.000 0.302 108 F C 1.047 176.680 175.800 -0.279 0.000 1.097 108 F CA -0.570 57.406 58.000 -0.039 0.000 1.330 108 F CB 0.300 39.300 39.000 0.000 0.000 1.084 108 F HN -0.243 nan 8.300 nan 0.000 0.578 109 L N 0.360 121.542 121.223 -0.068 0.000 2.257 109 L HA 0.225 4.568 4.340 0.006 0.000 0.290 109 L C 0.877 177.702 176.870 -0.075 0.000 1.044 109 L CA -0.290 54.396 54.840 -0.256 0.000 0.810 109 L CB 1.047 42.914 42.059 -0.319 0.000 1.193 109 L HN 0.202 nan 8.230 nan 0.000 0.425 110 H N 3.168 122.192 119.070 -0.077 0.000 2.462 110 H HA 0.010 4.570 4.556 0.006 0.000 0.292 110 H C 0.242 175.552 175.328 -0.029 0.000 1.049 110 H CA 0.421 56.441 56.048 -0.047 0.000 1.334 110 H CB 0.316 30.035 29.762 -0.071 0.000 1.404 110 H HN 0.523 nan 8.280 nan 0.000 0.544 111 R N -0.741 119.809 120.500 0.083 0.000 2.728 111 R HA 0.353 4.697 4.340 0.006 0.000 0.274 111 R C -1.985 174.357 176.300 0.070 0.000 1.030 111 R CA -1.097 55.013 56.100 0.016 0.000 0.876 111 R CB 1.371 31.652 30.300 -0.031 0.000 1.259 111 R HN 0.084 nan 8.270 nan 0.000 0.468 112 Y N -2.071 118.210 120.300 -0.032 0.000 2.624 112 Y HA 0.487 5.041 4.550 0.007 0.000 0.334 112 Y C -1.684 174.246 175.900 0.050 0.000 1.155 112 Y CA -1.692 56.395 58.100 -0.021 0.000 1.046 112 Y CB 0.699 39.124 38.460 -0.058 0.000 1.316 112 Y HN 0.621 nan 8.280 nan 0.000 0.457 113 Y N 3.020 123.371 120.300 0.086 0.000 2.465 113 Y HA 0.333 4.886 4.550 0.005 0.000 0.331 113 Y C -0.588 175.329 175.900 0.028 0.000 1.102 113 Y CA -0.649 57.448 58.100 -0.005 0.000 1.358 113 Y CB 0.857 39.298 38.460 -0.031 0.000 1.213 113 Y HN 0.705 nan 8.280 nan 0.000 0.525 114 Q N 7.190 126.896 119.800 -0.157 0.000 2.425 114 Q HA 0.313 4.657 4.340 0.006 0.000 0.254 114 Q C 0.774 176.477 176.000 -0.495 0.000 1.032 114 Q CA -0.478 55.164 55.803 -0.269 0.000 0.798 114 Q CB 1.245 29.875 28.738 -0.179 0.000 1.210 114 Q HN 0.788 nan 8.270 nan 0.000 0.491 115 R N 0.980 121.026 120.500 -0.756 0.000 2.148 115 R HA -0.139 4.205 4.340 0.006 0.000 0.227 115 R C 1.426 177.442 176.300 -0.475 0.000 1.103 115 R CA 1.307 56.829 56.100 -0.963 0.000 0.983 115 R CB 0.237 29.769 30.300 -1.280 0.000 0.874 115 R HN 0.605 nan 8.270 nan 0.000 0.451 116 Q N 0.178 119.801 119.800 -0.294 0.000 2.369 116 Q HA -0.040 4.304 4.340 0.006 0.000 0.206 116 Q C 1.413 177.360 176.000 -0.088 0.000 0.963 116 Q CA 0.723 56.441 55.803 -0.141 0.000 0.894 116 Q CB 0.218 28.901 28.738 -0.092 0.000 0.965 116 Q HN 0.389 nan 8.270 nan 0.000 0.475 117 L N -0.320 120.841 121.223 -0.104 0.000 2.592 117 L HA 0.152 4.496 4.340 0.006 0.000 0.227 117 L C 0.741 177.608 176.870 -0.006 0.000 1.127 117 L CA -0.175 54.636 54.840 -0.048 0.000 0.884 117 L CB 0.489 42.517 42.059 -0.051 0.000 1.065 117 L HN -0.105 nan 8.230 nan 0.000 0.457 118 S N -0.461 115.240 115.700 0.002 0.000 2.433 118 S HA 0.198 4.671 4.470 0.006 0.000 0.310 118 S C 1.153 175.823 174.600 0.117 0.000 1.097 118 S CA -0.488 57.764 58.200 0.087 0.000 1.103 118 S CB 1.314 64.620 63.200 0.176 0.000 0.992 118 S HN 0.301 nan 8.310 nan 0.000 0.469 119 S N 2.941 118.699 115.700 0.097 0.000 2.489 119 S HA -0.072 4.401 4.470 0.006 0.000 0.228 119 S C 1.417 176.080 174.600 0.105 0.000 0.995 119 S CA 1.007 59.260 58.200 0.087 0.000 0.934 119 S CB -0.622 62.614 63.200 0.059 0.000 0.771 119 S HN 0.824 nan 8.310 nan 0.000 0.522 120 T N -2.293 112.340 114.554 0.132 0.000 3.060 120 T HA 0.210 4.564 4.350 0.006 0.000 0.249 120 T C 0.343 175.133 174.700 0.150 0.000 1.079 120 T CA -0.508 61.663 62.100 0.118 0.000 1.013 120 T CB -0.686 68.245 68.868 0.106 0.000 0.975 120 T HN 0.438 nan 8.240 nan 0.000 0.518 121 Y N 3.059 123.409 120.300 0.084 0.000 2.597 121 Y HA 0.396 4.949 4.550 0.005 0.000 0.336 121 Y C 0.457 176.397 175.900 0.066 0.000 1.216 121 Y CA -0.875 57.283 58.100 0.098 0.000 1.463 121 Y CB 0.482 38.992 38.460 0.084 0.000 1.303 121 Y HN 0.013 nan 8.280 nan 0.000 0.576 122 R N 5.408 125.417 120.500 -0.818 0.000 2.538 122 R HA 0.182 4.525 4.340 0.006 0.000 0.292 122 R C -1.809 173.968 176.300 -0.872 0.000 1.008 122 R CA -0.686 55.025 56.100 -0.649 0.000 0.896 122 R CB 1.194 31.341 30.300 -0.255 0.000 1.187 122 R HN 0.862 nan 8.270 nan 0.000 0.440 123 D N 3.866 123.916 120.400 -0.583 0.000 2.350 123 D HA 0.110 4.754 4.640 0.006 0.000 0.249 123 D C 0.895 177.128 176.300 -0.113 0.000 1.119 123 D CA -0.164 53.697 54.000 -0.231 0.000 0.886 123 D CB 1.195 42.005 40.800 0.016 0.000 1.195 123 D HN 0.579 nan 8.370 nan 0.000 0.437 124 L N 3.202 124.402 121.223 -0.038 0.000 2.567 124 L HA 0.214 4.558 4.340 0.006 0.000 0.225 124 L C 0.795 177.675 176.870 0.017 0.000 1.119 124 L CA -0.091 54.744 54.840 -0.008 0.000 0.871 124 L CB -0.046 42.022 42.059 0.016 0.000 1.036 124 L HN 0.474 nan 8.230 nan 0.000 0.459 125 R N 0.903 121.422 120.500 0.033 0.000 3.261 125 R HA -0.188 4.155 4.340 0.006 0.000 0.257 125 R C -0.370 175.955 176.300 0.041 0.000 1.014 125 R CA 0.419 56.542 56.100 0.039 0.000 0.681 125 R CB -1.434 28.881 30.300 0.025 0.000 1.155 125 R HN 0.164 nan 8.270 nan 0.000 0.424 126 K N -0.452 119.981 120.400 0.056 0.000 2.570 126 K HA 0.432 4.755 4.320 0.006 0.000 0.256 126 K C -0.351 176.295 176.600 0.077 0.000 0.939 126 K CA 0.048 56.369 56.287 0.057 0.000 0.833 126 K CB 1.717 34.248 32.500 0.051 0.000 1.318 126 K HN 0.171 nan 8.250 nan 0.000 0.433 127 G N 1.293 110.137 108.800 0.073 0.000 2.504 127 G HA2 0.609 4.572 3.960 0.006 0.000 0.288 127 G HA3 0.609 4.572 3.960 0.006 0.000 0.288 127 G C -1.216 173.745 174.900 0.101 0.000 1.182 127 G CA -0.393 44.763 45.100 0.092 0.000 0.894 127 G HN 0.603 nan 8.290 nan 0.000 0.521 128 V N 0.435 120.432 119.914 0.138 0.000 3.012 128 V HA 0.700 4.824 4.120 0.006 0.000 0.307 128 V C -2.099 174.061 176.094 0.109 0.000 1.166 128 V CA -1.004 61.367 62.300 0.119 0.000 0.974 128 V CB 1.998 33.913 31.823 0.153 0.000 1.040 128 V HN 0.843 nan 8.190 nan 0.000 0.428 129 Y N 5.248 125.430 120.300 -0.195 0.000 2.350 129 Y HA 0.803 5.357 4.550 0.006 0.000 0.338 129 Y C -1.232 174.292 175.900 -0.627 0.000 0.961 129 Y CA -0.955 56.933 58.100 -0.354 0.000 1.100 129 Y CB 2.069 40.397 38.460 -0.220 0.000 1.179 129 Y HN 0.478 nan 8.280 nan 0.000 0.454 130 V N 9.412 128.383 119.914 -1.572 0.000 2.447 130 V HA 0.470 4.594 4.120 0.006 0.000 0.292 130 V C -2.554 172.508 176.094 -1.720 0.000 1.021 130 V CA -1.550 59.732 62.300 -1.696 0.000 0.850 130 V CB 1.931 32.623 31.823 -1.885 0.000 1.005 130 V HN 0.685 nan 8.190 nan 0.000 0.426 131 P HA 0.520 nan 4.420 nan 0.000 0.303 131 P C -1.554 175.347 177.300 -0.666 0.000 1.350 131 P CA -0.453 62.120 63.100 -0.879 0.000 0.880 131 P CB 1.551 32.892 31.700 -0.598 0.000 1.018 132 Y N -0.025 120.138 120.300 -0.228 0.000 2.593 132 Y HA 0.292 4.846 4.550 0.006 0.000 0.330 132 Y C 2.413 178.285 175.900 -0.047 0.000 1.223 132 Y CA -0.329 57.711 58.100 -0.099 0.000 1.350 132 Y CB -0.264 38.188 38.460 -0.013 0.000 1.499 132 Y HN 0.207 nan 8.280 nan 0.000 0.554 133 T N -0.582 114.080 114.554 0.179 0.000 2.708 133 T HA -0.206 4.148 4.350 0.006 0.000 0.266 133 T C 0.434 175.194 174.700 0.100 0.000 1.037 133 T CA 1.367 63.519 62.100 0.086 0.000 1.146 133 T CB -0.176 68.719 68.868 0.046 0.000 0.865 133 T HN 0.467 nan 8.240 nan 0.000 0.435 134 Q N 0.304 120.190 119.800 0.143 0.000 2.341 134 Q HA 0.478 4.822 4.340 0.006 0.000 0.268 134 Q C -0.247 175.904 176.000 0.251 0.000 1.013 134 Q CA -0.232 55.661 55.803 0.151 0.000 0.798 134 Q CB 1.057 29.865 28.738 0.116 0.000 1.253 134 Q HN 0.482 nan 8.270 nan 0.000 0.457 135 G N 2.810 111.753 108.800 0.237 0.000 2.730 135 G HA2 -0.151 3.813 3.960 0.006 0.000 0.686 135 G HA3 -0.151 3.813 3.960 0.006 0.000 0.686 135 G C -1.445 173.592 174.900 0.230 0.000 1.343 135 G CA -0.261 45.026 45.100 0.312 0.000 0.826 135 G HN 0.810 nan 8.290 nan 0.000 0.582 136 K N -0.743 119.743 120.400 0.143 0.000 2.575 136 K HA 0.780 5.103 4.320 0.006 0.000 0.279 136 K C -0.618 175.940 176.600 -0.069 0.000 0.969 136 K CA -1.001 55.194 56.287 -0.153 0.000 0.868 136 K CB 2.078 34.507 32.500 -0.118 0.000 1.457 136 K HN 1.588 nan 8.250 nan 0.000 0.426 137 W N 0.564 121.709 121.300 -0.258 0.000 3.074 137 W HA 0.512 5.176 4.660 0.007 0.000 0.332 137 W C -1.490 175.000 176.519 -0.048 0.000 1.253 137 W CA -0.748 56.492 57.345 -0.175 0.000 1.180 137 W CB 1.009 30.245 29.460 -0.373 0.000 1.445 137 W HN 0.893 nan 8.180 nan 0.000 0.573 138 E N 1.132 121.610 120.200 0.464 0.000 2.392 138 E HA 0.870 5.224 4.350 0.006 0.000 0.269 138 E C -0.416 176.455 176.600 0.452 0.000 0.924 138 E CA -0.862 55.794 56.400 0.427 0.000 0.784 138 E CB 2.687 32.531 29.700 0.240 0.000 1.292 138 E HN 0.821 nan 8.360 nan 0.000 0.447 139 G N 0.458 109.484 108.800 0.377 0.000 2.390 139 G HA2 0.314 4.278 3.960 0.006 0.000 0.291 139 G HA3 0.314 4.278 3.960 0.006 0.000 0.291 139 G C -1.688 173.331 174.900 0.198 0.000 1.240 139 G CA -0.654 44.590 45.100 0.241 0.000 0.881 139 G HN 0.555 nan 8.290 nan 0.000 0.482 140 E N -0.105 120.189 120.200 0.156 0.000 2.199 140 E HA 0.639 4.993 4.350 0.006 0.000 0.265 140 E C -0.378 176.319 176.600 0.163 0.000 0.882 140 E CA -0.611 55.876 56.400 0.145 0.000 0.759 140 E CB 1.334 31.110 29.700 0.127 0.000 1.148 140 E HN 0.485 nan 8.360 nan 0.000 0.412 141 L N 3.397 124.710 121.223 0.150 0.000 2.426 141 L HA 0.693 5.037 4.340 0.006 0.000 0.271 141 L C 0.863 177.818 176.870 0.141 0.000 1.169 141 L CA 0.230 55.155 54.840 0.142 0.000 0.836 141 L CB 0.872 42.999 42.059 0.113 0.000 1.112 141 L HN 0.721 nan 8.230 nan 0.000 0.465 142 G N 0.609 109.496 108.800 0.145 0.000 2.619 142 G HA2 0.636 4.599 3.960 0.006 0.000 0.305 142 G HA3 0.636 4.599 3.960 0.006 0.000 0.305 142 G C -1.245 173.697 174.900 0.069 0.000 1.330 142 G CA -0.008 45.124 45.100 0.054 0.000 0.789 142 G HN 0.608 nan 8.290 nan 0.000 0.487 143 T N -2.232 112.311 114.554 -0.018 0.000 2.883 143 T HA 0.782 5.135 4.350 0.006 0.000 0.296 143 T C -1.623 173.139 174.700 0.103 0.000 1.117 143 T CA -0.602 61.537 62.100 0.064 0.000 1.006 143 T CB 2.960 71.844 68.868 0.026 0.000 1.191 143 T HN 0.728 nan 8.240 nan 0.000 0.508 144 D N -0.385 120.107 120.400 0.155 0.000 2.755 144 D HA 0.284 4.928 4.640 0.006 0.000 0.277 144 D C -1.112 175.281 176.300 0.154 0.000 1.261 144 D CA -0.605 53.508 54.000 0.188 0.000 0.759 144 D CB 1.542 42.525 40.800 0.305 0.000 1.279 144 D HN 0.710 nan 8.370 nan 0.000 0.420 145 L N 0.937 122.242 121.223 0.137 0.000 2.349 145 L HA 0.576 4.920 4.340 0.006 0.000 0.275 145 L C -0.115 176.831 176.870 0.127 0.000 1.115 145 L CA -0.601 54.307 54.840 0.113 0.000 0.820 145 L CB 1.156 43.267 42.059 0.086 0.000 1.135 145 L HN 0.092 nan 8.230 nan 0.000 0.445 146 V N 1.891 121.890 119.914 0.143 0.000 2.841 146 V HA 0.550 4.674 4.120 0.006 0.000 0.310 146 V C -0.375 175.798 176.094 0.132 0.000 1.090 146 V CA -0.431 61.967 62.300 0.163 0.000 0.930 146 V CB 2.236 34.230 31.823 0.286 0.000 1.014 146 V HN 0.867 nan 8.190 nan 0.000 0.425 147 S N 3.520 119.270 115.700 0.083 0.000 2.627 147 S HA 0.756 5.230 4.470 0.006 0.000 0.283 147 S C -0.889 173.726 174.600 0.024 0.000 1.127 147 S CA -0.599 57.636 58.200 0.058 0.000 0.863 147 S CB 2.066 65.285 63.200 0.031 0.000 1.121 147 S HN 0.558 nan 8.310 nan 0.000 0.479 148 I N 2.411 122.993 120.570 0.020 0.000 2.495 148 I HA 0.286 4.460 4.170 0.006 0.000 0.277 148 I C -2.154 173.949 176.117 -0.024 0.000 1.045 148 I CA -2.156 59.145 61.300 0.001 0.000 1.135 148 I CB 1.972 39.986 38.000 0.024 0.000 1.241 148 I HN 0.363 nan 8.210 nan 0.000 0.469 149 P HA -0.164 nan 4.420 nan 0.000 0.216 149 P C 0.706 177.819 177.300 -0.313 0.000 1.150 149 P CA 1.547 64.513 63.100 -0.223 0.000 0.843 149 P CB 0.064 31.564 31.700 -0.334 0.000 0.787 150 H N -1.743 117.350 119.070 0.039 0.000 2.472 150 H HA 0.462 5.023 4.556 0.008 0.000 0.287 150 H C 1.058 176.413 175.328 0.045 0.000 1.112 150 H CA 0.048 56.120 56.048 0.040 0.000 1.021 150 H CB 0.074 29.860 29.762 0.041 0.000 1.635 150 H HN 0.088 nan 8.280 nan 0.000 0.559 151 G N 0.916 109.777 108.800 0.102 0.000 3.217 151 G HA2 0.377 4.340 3.960 0.006 0.000 0.213 151 G HA3 0.377 4.340 3.960 0.006 0.000 0.213 151 G C -2.666 172.280 174.900 0.075 0.000 1.294 151 G CA -1.557 43.600 45.100 0.094 0.000 0.987 151 G HN -0.087 nan 8.290 nan 0.000 0.584 152 P HA 0.171 nan 4.420 nan 0.000 0.269 152 P C -0.807 176.515 177.300 0.037 0.000 1.215 152 P CA -0.106 63.027 63.100 0.055 0.000 0.780 152 P CB 0.511 32.239 31.700 0.048 0.000 0.898 153 Q N 1.230 121.047 119.800 0.030 0.000 2.835 153 Q HA 0.298 4.642 4.340 0.006 0.000 0.235 153 Q C 0.022 176.030 176.000 0.015 0.000 1.313 153 Q CA -0.213 55.602 55.803 0.019 0.000 1.053 153 Q CB -0.166 28.583 28.738 0.018 0.000 1.443 153 Q HN 0.343 nan 8.270 nan 0.000 0.576 154 V N -1.515 118.406 119.914 0.012 0.000 3.130 154 V HA 0.842 4.966 4.120 0.006 0.000 0.310 154 V C -0.517 175.582 176.094 0.009 0.000 1.158 154 V CA -0.667 61.634 62.300 0.001 0.000 1.029 154 V CB 2.639 34.447 31.823 -0.024 0.000 1.057 154 V HN 0.277 nan 8.190 nan 0.000 0.436 155 T N 2.423 116.978 114.554 0.002 0.000 2.879 155 T HA 0.742 5.096 4.350 0.006 0.000 0.290 155 T C -0.620 174.078 174.700 -0.003 0.000 0.993 155 T CA -0.301 61.809 62.100 0.017 0.000 0.975 155 T CB 1.333 70.214 68.868 0.022 0.000 0.981 155 T HN 1.473 nan 8.240 nan 0.000 0.439 156 V N 1.368 121.288 119.914 0.010 0.000 2.914 156 V HA 0.724 4.848 4.120 0.006 0.000 0.314 156 V C -0.327 175.778 176.094 0.018 0.000 1.084 156 V CA -1.525 60.753 62.300 -0.037 0.000 0.963 156 V CB 2.016 33.745 31.823 -0.157 0.000 1.025 156 V HN 0.816 nan 8.190 nan 0.000 0.432 157 R N 1.708 122.206 120.500 -0.002 0.000 2.254 157 R HA 0.797 5.140 4.340 0.006 0.000 0.318 157 R C -0.342 175.984 176.300 0.042 0.000 1.031 157 R CA 0.294 56.417 56.100 0.037 0.000 0.905 157 R CB 1.093 31.406 30.300 0.022 0.000 1.050 157 R HN 1.246 nan 8.270 nan 0.000 0.456 158 A N 3.890 126.785 122.820 0.124 0.000 2.515 158 A HA 0.413 4.737 4.320 0.006 0.000 0.296 158 A C -1.177 176.533 177.584 0.210 0.000 1.094 158 A CA -1.083 51.061 52.037 0.177 0.000 0.718 158 A CB 1.358 20.567 19.000 0.349 0.000 1.307 158 A HN 0.784 nan 8.150 nan 0.000 0.408 159 N N 0.593 119.417 118.700 0.208 0.000 2.454 159 N HA 0.321 5.065 4.740 0.006 0.000 0.260 159 N C -0.851 174.820 175.510 0.269 0.000 1.218 159 N CA 0.778 53.949 53.050 0.202 0.000 0.904 159 N CB 0.357 38.945 38.487 0.169 0.000 1.065 159 N HN 0.513 nan 8.380 nan 0.000 0.462 160 I N 0.877 121.543 120.570 0.161 0.000 2.534 160 I HA 0.347 4.521 4.170 0.006 0.000 0.288 160 I C -0.276 175.857 176.117 0.027 0.000 1.077 160 I CA -1.041 60.258 61.300 -0.003 0.000 1.051 160 I CB 1.936 39.882 38.000 -0.091 0.000 1.234 160 I HN 0.348 nan 8.210 nan 0.000 0.425 161 A N 4.783 127.564 122.820 -0.064 0.000 2.289 161 A HA 0.795 5.119 4.320 0.006 0.000 0.298 161 A C 0.119 177.618 177.584 -0.142 0.000 1.208 161 A CA -0.446 51.574 52.037 -0.028 0.000 0.845 161 A CB 0.748 19.781 19.000 0.054 0.000 1.125 161 A HN 0.817 nan 8.150 nan 0.000 0.517 162 A N 3.910 126.733 122.820 0.005 0.000 2.366 162 A HA 0.559 4.883 4.320 0.006 0.000 0.322 162 A C -0.039 177.536 177.584 -0.016 0.000 1.397 162 A CA -0.359 51.699 52.037 0.035 0.000 0.984 162 A CB -0.485 18.573 19.000 0.097 0.000 1.149 162 A HN 0.759 nan 8.150 nan 0.000 0.540 163 I N 3.102 123.612 120.570 -0.100 0.000 2.517 163 I HA 0.082 4.256 4.170 0.006 0.000 0.285 163 I C 1.529 177.683 176.117 0.062 0.000 1.106 163 I CA 0.490 61.754 61.300 -0.060 0.000 1.402 163 I CB 1.092 39.007 38.000 -0.141 0.000 1.399 163 I HN 0.798 nan 8.210 nan 0.000 0.535 164 T N 0.752 115.366 114.554 0.100 0.000 2.975 164 T HA 0.285 4.638 4.350 0.006 0.000 0.257 164 T C 0.339 175.102 174.700 0.105 0.000 1.003 164 T CA -0.246 61.895 62.100 0.070 0.000 0.932 164 T CB 0.347 69.244 68.868 0.049 0.000 1.087 164 T HN 0.572 nan 8.240 nan 0.000 0.512 165 E N 0.898 121.198 120.200 0.166 0.000 2.321 165 E HA 0.554 4.908 4.350 0.006 0.000 0.278 165 E C -1.539 175.208 176.600 0.244 0.000 0.902 165 E CA -0.568 55.942 56.400 0.182 0.000 0.758 165 E CB 2.145 31.925 29.700 0.133 0.000 1.213 165 E HN 0.386 nan 8.360 nan 0.000 0.426 166 S N 2.349 118.205 115.700 0.260 0.000 2.570 166 S HA 0.590 5.063 4.470 0.006 0.000 0.270 166 S C -1.580 173.167 174.600 0.246 0.000 1.149 166 S CA -0.994 57.360 58.200 0.257 0.000 0.837 166 S CB 1.964 65.298 63.200 0.223 0.000 1.124 166 S HN 0.401 nan 8.310 nan 0.000 0.465 167 D N 0.475 121.009 120.400 0.223 0.000 2.575 167 D HA 0.404 5.047 4.640 0.006 0.000 0.250 167 D C -0.731 175.703 176.300 0.224 0.000 1.279 167 D CA -0.327 53.795 54.000 0.203 0.000 0.925 167 D CB 0.697 41.588 40.800 0.152 0.000 1.261 167 D HN 0.735 nan 8.370 nan 0.000 0.567 168 K N 1.980 122.524 120.400 0.240 0.000 3.160 168 K HA -0.252 4.071 4.320 0.006 0.000 0.280 168 K C 0.232 176.998 176.600 0.276 0.000 1.154 168 K CA 0.505 56.936 56.287 0.239 0.000 0.822 168 K CB -1.372 31.240 32.500 0.187 0.000 1.239 168 K HN 0.411 nan 8.250 nan 0.000 0.489 169 F N 0.399 120.402 119.950 0.088 0.000 2.289 169 F HA 0.258 4.788 4.527 0.006 0.000 0.280 169 F C 0.729 176.532 175.800 0.005 0.000 1.045 169 F CA 0.130 58.143 58.000 0.021 0.000 1.236 169 F CB 0.176 39.107 39.000 -0.115 0.000 1.116 169 F HN -0.054 nan 8.300 nan 0.000 0.550 170 F N 1.889 121.802 119.950 -0.062 0.000 2.506 170 F HA 0.254 4.785 4.527 0.006 0.000 0.351 170 F C 0.146 175.848 175.800 -0.164 0.000 1.136 170 F CA -0.071 57.694 58.000 -0.392 0.000 1.298 170 F CB 0.237 38.983 39.000 -0.424 0.000 1.145 170 F HN -0.244 nan 8.300 nan 0.000 0.593 171 I N 2.108 122.506 120.570 -0.286 0.000 2.389 171 I HA 0.138 4.311 4.170 0.006 0.000 0.288 171 I C -0.217 175.575 176.117 -0.542 0.000 0.999 171 I CA -0.858 60.257 61.300 -0.307 0.000 1.129 171 I CB 1.693 39.515 38.000 -0.296 0.000 1.288 171 I HN 0.572 nan 8.210 nan 0.000 0.444 172 Q N 5.247 124.484 119.800 -0.939 0.000 2.264 172 Q HA 0.117 4.460 4.340 0.006 0.000 0.296 172 Q C 0.984 176.656 176.000 -0.546 0.000 1.103 172 Q CA 1.142 56.262 55.803 -1.139 0.000 0.967 172 Q CB 0.289 28.190 28.738 -1.395 0.000 1.090 172 Q HN 0.991 nan 8.270 nan 0.000 0.379 173 G N 2.787 111.330 108.800 -0.428 0.000 2.160 173 G HA2 -0.310 3.654 3.960 0.006 0.000 0.244 173 G HA3 -0.310 3.654 3.960 0.006 0.000 0.244 173 G C 0.543 175.295 174.900 -0.246 0.000 1.022 173 G CA 0.541 45.489 45.100 -0.254 0.000 0.741 173 G HN 0.864 nan 8.290 nan 0.000 0.508 174 S N -0.453 115.002 115.700 -0.407 0.000 2.470 174 S HA 0.057 4.530 4.470 0.006 0.000 0.225 174 S C 1.523 175.958 174.600 -0.276 0.000 1.006 174 S CA 1.096 59.066 58.200 -0.382 0.000 0.934 174 S CB -0.096 62.604 63.200 -0.833 0.000 0.778 174 S HN 0.997 nan 8.310 nan 0.000 0.517 175 N N 0.806 119.281 118.700 -0.375 0.000 2.909 175 N HA -0.101 4.643 4.740 0.006 0.000 0.242 175 N C -0.394 174.793 175.510 -0.537 0.000 0.975 175 N CA 1.570 54.417 53.050 -0.339 0.000 0.921 175 N CB -1.841 36.552 38.487 -0.157 0.000 1.112 175 N HN 0.891 nan 8.380 nan 0.000 0.581 176 W N 0.085 121.115 121.300 -0.449 0.000 2.706 176 W HA 0.670 5.333 4.660 0.005 0.000 0.346 176 W C 0.218 176.622 176.519 -0.191 0.000 1.071 176 W CA -0.561 56.559 57.345 -0.375 0.000 1.206 176 W CB 0.504 29.800 29.460 -0.273 0.000 1.413 176 W HN -0.173 nan 8.180 nan 0.000 0.542 177 E N 1.066 121.408 120.200 0.236 0.000 2.641 177 E HA 0.347 4.701 4.350 0.006 0.000 0.224 177 E C 0.536 177.368 176.600 0.386 0.000 0.951 177 E CA 0.034 56.504 56.400 0.116 0.000 1.102 177 E CB 1.540 31.229 29.700 -0.019 0.000 1.091 177 E HN 0.652 nan 8.360 nan 0.000 0.507 178 G N 0.144 109.254 108.800 0.517 0.000 2.619 178 G HA2 0.636 4.599 3.960 0.006 0.000 0.305 178 G HA3 0.636 4.599 3.960 0.006 0.000 0.305 178 G C -1.816 173.215 174.900 0.220 0.000 1.330 178 G CA -0.664 44.660 45.100 0.373 0.000 0.789 178 G HN 0.048 nan 8.290 nan 0.000 0.487 179 I N -0.540 120.130 120.570 0.166 0.000 2.722 179 I HA 0.644 4.818 4.170 0.006 0.000 0.295 179 I C -1.821 174.423 176.117 0.211 0.000 1.161 179 I CA -1.141 60.211 61.300 0.087 0.000 1.032 179 I CB 2.229 40.329 38.000 0.166 0.000 1.244 179 I HN 0.500 nan 8.210 nan 0.000 0.421 180 L N 7.597 128.860 121.223 0.067 0.000 2.324 180 L HA 0.675 5.018 4.340 0.006 0.000 0.274 180 L C -0.147 176.700 176.870 -0.038 0.000 1.012 180 L CA -0.056 54.776 54.840 -0.014 0.000 0.859 180 L CB 1.118 43.012 42.059 -0.275 0.000 1.224 180 L HN 0.618 nan 8.230 nan 0.000 0.429 181 G N 5.176 114.015 108.800 0.065 0.000 2.365 181 G HA2 0.391 4.355 3.960 0.006 0.000 0.293 181 G HA3 0.391 4.355 3.960 0.006 0.000 0.293 181 G C 0.369 175.267 174.900 -0.003 0.000 1.128 181 G CA -0.370 44.762 45.100 0.054 0.000 0.971 181 G HN 0.726 nan 8.290 nan 0.000 0.422 182 L N 2.017 123.194 121.223 -0.078 0.000 2.667 182 L HA 0.273 4.616 4.340 0.006 0.000 0.232 182 L C 1.796 178.637 176.870 -0.049 0.000 1.138 182 L CA -0.175 54.572 54.840 -0.156 0.000 0.921 182 L CB -0.012 41.764 42.059 -0.471 0.000 1.180 182 L HN 0.592 nan 8.230 nan 0.000 0.487 183 A N -0.942 121.834 122.820 -0.073 0.000 2.388 183 A HA 0.461 4.785 4.320 0.006 0.000 0.280 183 A C -0.645 176.711 177.584 -0.380 0.000 1.377 183 A CA -0.169 51.660 52.037 -0.347 0.000 0.863 183 A CB 0.075 18.928 19.000 -0.245 0.000 1.416 183 A HN 0.090 nan 8.150 nan 0.000 0.517 184 Y N -1.919 118.273 120.300 -0.180 0.000 2.334 184 Y HA 0.444 4.998 4.550 0.006 0.000 0.325 184 Y C 1.656 177.541 175.900 -0.025 0.000 1.308 184 Y CA 0.149 58.213 58.100 -0.060 0.000 1.389 184 Y CB 0.812 39.246 38.460 -0.044 0.000 1.328 184 Y HN 0.633 nan 8.280 nan 0.000 0.532 185 A N 0.507 123.451 122.820 0.207 0.000 2.024 185 A HA -0.192 4.132 4.320 0.006 0.000 0.220 185 A C 1.751 179.390 177.584 0.093 0.000 1.164 185 A CA 1.762 53.870 52.037 0.120 0.000 0.643 185 A CB -0.632 18.434 19.000 0.110 0.000 0.806 185 A HN 0.907 nan 8.150 nan 0.000 0.451 186 E N -0.221 120.050 120.200 0.118 0.000 2.267 186 E HA -0.142 4.211 4.350 0.006 0.000 0.197 186 E C 1.517 178.167 176.600 0.084 0.000 0.998 186 E CA 1.385 57.844 56.400 0.098 0.000 0.830 186 E CB -0.299 29.472 29.700 0.118 0.000 0.751 186 E HN 0.926 nan 8.360 nan 0.000 0.491 187 I N -3.617 116.966 120.570 0.023 0.000 3.974 187 I HA 0.428 4.602 4.170 0.006 0.000 0.334 187 I C 0.461 176.540 176.117 -0.064 0.000 1.437 187 I CA -0.651 60.606 61.300 -0.072 0.000 1.113 187 I CB 0.347 38.135 38.000 -0.354 0.000 1.063 187 I HN -0.177 nan 8.210 nan 0.000 0.400 188 A N 2.198 125.011 122.820 -0.010 0.000 2.462 188 A HA 0.532 4.856 4.320 0.006 0.000 0.243 188 A C 0.146 177.725 177.584 -0.009 0.000 1.076 188 A CA -0.224 51.818 52.037 0.008 0.000 0.773 188 A CB 0.340 19.369 19.000 0.049 0.000 1.010 188 A HN 0.356 nan 8.150 nan 0.000 0.493 189 R N 2.478 122.962 120.500 -0.027 0.000 2.540 189 R HA 0.373 4.716 4.340 0.006 0.000 0.287 189 R C -2.145 174.160 176.300 0.009 0.000 0.980 189 R CA -2.245 53.827 56.100 -0.047 0.000 0.966 189 R CB 0.749 30.959 30.300 -0.151 0.000 1.106 189 R HN 0.527 nan 8.270 nan 0.000 0.480 190 P HA -0.038 nan 4.420 nan 0.000 0.231 190 P C -0.578 176.727 177.300 0.007 0.000 1.168 190 P CA 0.922 64.024 63.100 0.003 0.000 0.779 190 P CB 0.390 32.102 31.700 0.021 0.000 0.844 191 D N -2.261 118.150 120.400 0.018 0.000 2.738 191 D HA 0.026 4.669 4.640 0.006 0.000 0.308 191 D C -0.129 176.189 176.300 0.030 0.000 1.311 191 D CA -0.583 53.430 54.000 0.020 0.000 0.799 191 D CB -0.459 40.353 40.800 0.020 0.000 1.332 191 D HN -0.285 nan 8.370 nan 0.000 0.441 192 D N -0.835 119.584 120.400 0.031 0.000 2.392 192 D HA -0.100 4.544 4.640 0.006 0.000 0.228 192 D C 1.202 177.527 176.300 0.042 0.000 1.003 192 D CA 1.109 55.133 54.000 0.040 0.000 0.917 192 D CB -0.407 40.416 40.800 0.039 0.000 0.890 192 D HN 0.299 nan 8.370 nan 0.000 0.532 193 S N -0.714 115.008 115.700 0.036 0.000 2.527 193 S HA -0.007 4.467 4.470 0.006 0.000 0.222 193 S C 0.851 175.477 174.600 0.044 0.000 0.985 193 S CA -0.537 57.684 58.200 0.035 0.000 0.921 193 S CB -0.440 62.776 63.200 0.028 0.000 0.772 193 S HN 0.226 nan 8.310 nan 0.000 0.529 194 L N 3.295 124.549 121.223 0.053 0.000 2.334 194 L HA 0.349 4.693 4.340 0.006 0.000 0.286 194 L C 0.210 177.127 176.870 0.079 0.000 1.108 194 L CA -0.199 54.682 54.840 0.068 0.000 0.875 194 L CB 0.091 42.197 42.059 0.079 0.000 1.246 194 L HN 0.260 nan 8.230 nan 0.000 0.439 195 E N 6.636 126.879 120.200 0.072 0.000 2.498 195 E HA 0.086 4.440 4.350 0.006 0.000 0.252 195 E C -2.133 174.525 176.600 0.097 0.000 1.025 195 E CA -1.410 55.033 56.400 0.071 0.000 0.938 195 E CB 0.540 30.267 29.700 0.045 0.000 0.947 195 E HN 0.403 nan 8.360 nan 0.000 0.478 196 P HA -0.044 nan 4.420 nan 0.000 0.272 196 P C 0.019 177.400 177.300 0.134 0.000 1.230 196 P CA -0.147 63.038 63.100 0.141 0.000 0.788 196 P CB 0.394 32.165 31.700 0.119 0.000 0.949 197 F N 1.563 121.529 119.950 0.028 0.000 2.120 197 F HA -0.234 4.296 4.527 0.005 0.000 0.300 197 F C 1.942 177.711 175.800 -0.050 0.000 1.095 197 F CA 1.586 59.555 58.000 -0.051 0.000 1.249 197 F CB -0.579 38.292 39.000 -0.215 0.000 0.995 197 F HN 0.203 nan 8.300 nan 0.000 0.480 198 F N 1.180 121.081 119.950 -0.083 0.000 2.206 198 F HA -0.084 4.448 4.527 0.008 0.000 0.298 198 F C 1.961 177.660 175.800 -0.168 0.000 1.090 198 F CA 1.904 59.811 58.000 -0.155 0.000 1.323 198 F CB -0.640 38.335 39.000 -0.042 0.000 1.028 198 F HN -0.036 nan 8.300 nan 0.000 0.492 199 D N -0.858 119.565 120.400 0.039 0.000 2.149 199 D HA -0.176 4.467 4.640 0.006 0.000 0.198 199 D C 2.352 178.556 176.300 -0.160 0.000 0.990 199 D CA 1.644 55.639 54.000 -0.008 0.000 0.839 199 D CB -0.198 40.636 40.800 0.057 0.000 0.948 199 D HN 0.152 nan 8.370 nan 0.000 0.460 200 S N -0.023 115.529 115.700 -0.247 0.000 2.368 200 S HA -0.077 4.397 4.470 0.006 0.000 0.224 200 S C 1.759 176.121 174.600 -0.397 0.000 1.029 200 S CA 0.244 58.278 58.200 -0.276 0.000 0.988 200 S CB -0.192 62.846 63.200 -0.269 0.000 0.838 200 S HN 0.188 nan 8.310 nan 0.000 0.462 201 L N 1.697 122.534 121.223 -0.643 0.000 2.046 201 L HA -0.030 4.314 4.340 0.006 0.000 0.208 201 L C 2.126 178.713 176.870 -0.471 0.000 1.077 201 L CA 1.555 56.000 54.840 -0.658 0.000 0.747 201 L CB -0.540 40.965 42.059 -0.924 0.000 0.896 201 L HN 0.108 nan 8.230 nan 0.000 0.432 202 V N -0.325 119.311 119.914 -0.463 0.000 2.307 202 V HA -0.263 3.861 4.120 0.006 0.000 0.245 202 V C 2.577 178.548 176.094 -0.205 0.000 1.045 202 V CA 1.990 64.112 62.300 -0.297 0.000 1.024 202 V CB -0.592 31.115 31.823 -0.193 0.000 0.651 202 V HN 0.443 nan 8.190 nan 0.000 0.449 203 K N -0.307 119.985 120.400 -0.181 0.000 2.097 203 K HA -0.199 4.125 4.320 0.006 0.000 0.206 203 K C 2.109 178.607 176.600 -0.171 0.000 1.049 203 K CA 1.560 57.762 56.287 -0.141 0.000 0.933 203 K CB -0.137 32.300 32.500 -0.105 0.000 0.717 203 K HN 0.542 nan 8.250 nan 0.000 0.442 204 Q N -0.118 119.563 119.800 -0.197 0.000 2.408 204 Q HA -0.000 4.343 4.340 0.006 0.000 0.205 204 Q C 0.625 176.500 176.000 -0.208 0.000 0.919 204 Q CA 0.613 56.308 55.803 -0.180 0.000 0.932 204 Q CB 0.857 29.502 28.738 -0.156 0.000 1.058 204 Q HN 0.317 nan 8.270 nan 0.000 0.517 205 T N -4.117 110.291 114.554 -0.245 0.000 2.742 205 T HA 0.283 4.637 4.350 0.006 0.000 0.282 205 T C -0.137 174.381 174.700 -0.304 0.000 1.025 205 T CA -0.766 61.197 62.100 -0.229 0.000 1.020 205 T CB 0.974 69.753 68.868 -0.147 0.000 1.317 205 T HN 0.035 nan 8.240 nan 0.000 0.538 206 H N -0.871 118.170 119.070 -0.049 0.000 2.519 206 H HA 0.480 5.039 4.556 0.004 0.000 0.289 206 H C 0.206 175.519 175.328 -0.026 0.000 1.040 206 H CA -0.229 55.800 56.048 -0.031 0.000 1.165 206 H CB -0.034 29.719 29.762 -0.015 0.000 1.462 206 H HN 0.265 nan 8.280 nan 0.000 0.555 207 V N 3.399 123.313 119.914 0.001 0.000 2.493 207 V HA -0.000 4.123 4.120 0.006 0.000 0.292 207 V C -1.750 174.360 176.094 0.027 0.000 1.016 207 V CA -1.295 61.004 62.300 -0.002 0.000 1.097 207 V CB 0.477 32.247 31.823 -0.088 0.000 0.947 207 V HN 0.260 nan 8.190 nan 0.000 0.479 208 P HA 0.053 nan 4.420 nan 0.000 0.269 208 P C -0.045 177.364 177.300 0.181 0.000 1.209 208 P CA -0.275 62.894 63.100 0.115 0.000 0.776 208 P CB 0.312 32.084 31.700 0.119 0.000 0.876 209 N N 2.550 121.369 118.700 0.199 0.000 3.193 209 N HA 0.175 4.918 4.740 0.006 0.000 0.312 209 N C -0.905 174.817 175.510 0.354 0.000 1.261 209 N CA 0.286 53.532 53.050 0.327 0.000 1.208 209 N CB -1.215 37.418 38.487 0.243 0.000 1.471 209 N HN 0.357 nan 8.380 nan 0.000 0.548 210 L N 1.438 122.914 121.223 0.422 0.000 2.612 210 L HA 0.587 4.930 4.340 0.006 0.000 0.256 210 L C -1.778 175.283 176.870 0.317 0.000 0.949 210 L CA -0.930 54.039 54.840 0.216 0.000 0.867 210 L CB 1.116 43.250 42.059 0.126 0.000 1.417 210 L HN 0.120 nan 8.230 nan 0.000 0.414 211 F N 0.751 120.693 119.950 -0.014 0.000 2.626 211 F HA 0.895 5.426 4.527 0.006 0.000 0.311 211 F C -1.199 174.584 175.800 -0.027 0.000 1.088 211 F CA -0.674 57.316 58.000 -0.016 0.000 0.949 211 F CB 1.819 40.733 39.000 -0.144 0.000 1.322 211 F HN 0.303 nan 8.300 nan 0.000 0.461 212 S N 1.857 117.613 115.700 0.094 0.000 2.568 212 S HA 0.815 5.289 4.470 0.006 0.000 0.293 212 S C -1.213 173.420 174.600 0.054 0.000 1.089 212 S CA -0.800 57.330 58.200 -0.116 0.000 0.945 212 S CB 1.913 64.926 63.200 -0.311 0.000 1.077 212 S HN 0.670 nan 8.310 nan 0.000 0.485 213 L N 2.035 123.227 121.223 -0.051 0.000 2.385 213 L HA 0.552 4.895 4.340 0.006 0.000 0.273 213 L C -0.501 176.387 176.870 0.030 0.000 0.990 213 L CA -0.360 54.504 54.840 0.039 0.000 0.821 213 L CB 1.978 44.085 42.059 0.081 0.000 1.279 213 L HN 0.584 nan 8.230 nan 0.000 0.412 214 Q N 4.927 124.790 119.800 0.104 0.000 2.454 214 Q HA 0.481 4.824 4.340 0.006 0.000 0.255 214 Q C -1.758 174.221 176.000 -0.035 0.000 1.034 214 Q CA -0.521 55.362 55.803 0.133 0.000 0.736 214 Q CB 1.279 30.160 28.738 0.239 0.000 1.210 214 Q HN 0.620 nan 8.270 nan 0.000 0.500 215 L N 3.056 124.196 121.223 -0.138 0.000 2.289 215 L HA 0.569 4.913 4.340 0.006 0.000 0.285 215 L C -0.474 176.324 176.870 -0.120 0.000 1.049 215 L CA -0.790 53.819 54.840 -0.385 0.000 0.804 215 L CB 1.335 42.976 42.059 -0.697 0.000 1.195 215 L HN 0.629 nan 8.230 nan 0.000 0.428 216 c N 1.938 120.549 118.600 0.020 0.000 2.493 216 c HA 0.821 5.395 4.570 0.006 0.000 0.326 216 c C 0.881 175.083 174.090 0.187 0.000 1.200 216 c CA -0.606 55.778 56.329 0.091 0.000 1.739 216 c CB 1.353 43.902 42.510 0.065 0.000 2.300 216 c HN 0.956 nan 8.230 nan 0.000 0.500 230 S N 0.806 116.493 115.700 -0.021 0.000 2.565 230 S HA 0.603 5.077 4.470 0.006 0.000 0.276 230 S C 0.195 174.773 174.600 -0.037 0.000 1.326 230 S CA 0.178 58.361 58.200 -0.028 0.000 1.045 230 S CB 1.209 64.403 63.200 -0.010 0.000 0.918 230 S HN 1.837 nan 8.310 nan 0.000 0.505 231 V N -0.979 118.893 119.914 -0.070 0.000 3.156 231 V HA 1.077 5.201 4.120 0.006 0.000 0.311 231 V C 0.239 176.322 176.094 -0.018 0.000 1.208 231 V CA -0.276 62.001 62.300 -0.038 0.000 1.063 231 V CB 1.326 33.097 31.823 -0.087 0.000 1.098 231 V HN 1.258 nan 8.190 nan 0.000 0.452 232 G N -1.980 106.881 108.800 0.101 0.000 2.682 232 G HA2 0.948 4.912 3.960 0.006 0.000 0.303 232 G HA3 0.948 4.912 3.960 0.006 0.000 0.303 232 G C -0.366 174.634 174.900 0.166 0.000 1.341 232 G CA 0.059 45.216 45.100 0.095 0.000 0.784 232 G HN 2.108 nan 8.290 nan 0.000 0.497 233 G N -1.676 107.168 108.800 0.072 0.000 2.345 233 G HA2 0.557 4.520 3.960 0.006 0.000 0.285 233 G HA3 0.557 4.520 3.960 0.006 0.000 0.285 233 G C -1.292 173.621 174.900 0.021 0.000 1.297 233 G CA 0.355 45.474 45.100 0.031 0.000 0.875 233 G HN 1.443 nan 8.290 nan 0.000 0.506 234 S N -0.296 115.422 115.700 0.029 0.000 2.547 234 S HA 0.660 5.134 4.470 0.006 0.000 0.281 234 S C -0.475 174.173 174.600 0.080 0.000 1.118 234 S CA -0.474 57.761 58.200 0.059 0.000 0.947 234 S CB 1.679 64.930 63.200 0.084 0.000 1.053 234 S HN 0.855 nan 8.310 nan 0.000 0.482 235 M N 4.782 124.429 119.600 0.077 0.000 2.101 235 M HA 0.505 4.989 4.480 0.006 0.000 0.340 235 M C -1.722 174.665 176.300 0.144 0.000 1.057 235 M CA -0.637 54.722 55.300 0.099 0.000 0.984 235 M CB 0.212 32.834 32.600 0.037 0.000 1.560 235 M HN 0.440 nan 8.290 nan 0.000 0.435 236 I N 7.175 127.864 120.570 0.199 0.000 2.307 236 I HA 0.330 4.504 4.170 0.006 0.000 0.289 236 I C -0.148 176.118 176.117 0.249 0.000 1.021 236 I CA -0.499 60.929 61.300 0.214 0.000 1.224 236 I CB 0.445 38.596 38.000 0.251 0.000 1.376 236 I HN 0.741 nan 8.210 nan 0.000 0.470 237 I N 5.237 125.949 120.570 0.237 0.000 2.342 237 I HA 0.376 4.549 4.170 0.006 0.000 0.291 237 I C 1.240 177.507 176.117 0.249 0.000 1.010 237 I CA 0.076 61.556 61.300 0.301 0.000 1.308 237 I CB 1.299 39.459 38.000 0.266 0.000 1.400 237 I HN 0.870 nan 8.210 nan 0.000 0.488 238 G N 4.121 113.100 108.800 0.298 0.000 2.175 238 G HA2 -0.128 3.836 3.960 0.006 0.000 0.244 238 G HA3 -0.128 3.836 3.960 0.006 0.000 0.244 238 G C 0.263 175.273 174.900 0.183 0.000 0.982 238 G CA -0.136 45.097 45.100 0.222 0.000 0.641 238 G HN 1.160 nan 8.290 nan 0.000 0.527 239 G N -1.198 107.716 108.800 0.191 0.000 2.500 239 G HA2 0.609 4.573 3.960 0.006 0.000 0.299 239 G HA3 0.609 4.573 3.960 0.006 0.000 0.299 239 G C -1.687 173.333 174.900 0.200 0.000 1.242 239 G CA -0.260 44.944 45.100 0.173 0.000 0.859 239 G HN 0.796 nan 8.290 nan 0.000 0.481 240 I N 0.914 121.626 120.570 0.237 0.000 2.499 240 I HA 0.340 4.514 4.170 0.006 0.000 0.288 240 I C -1.581 174.752 176.117 0.360 0.000 1.048 240 I CA -0.586 60.914 61.300 0.332 0.000 1.062 240 I CB 2.400 40.578 38.000 0.296 0.000 1.238 240 I HN 0.345 nan 8.210 nan 0.000 0.426 241 D N 5.245 125.843 120.400 0.330 0.000 2.454 241 D HA 0.204 4.848 4.640 0.006 0.000 0.225 241 D C 1.029 177.371 176.300 0.070 0.000 1.081 241 D CA -0.115 53.992 54.000 0.178 0.000 0.864 241 D CB 0.662 41.518 40.800 0.094 0.000 1.040 241 D HN 0.513 nan 8.370 nan 0.000 0.517 242 H N 1.438 120.491 119.070 -0.029 0.000 2.518 242 H HA -0.107 4.452 4.556 0.006 0.000 0.292 242 H C 1.678 176.776 175.328 -0.384 0.000 1.068 242 H CA 1.224 57.122 56.048 -0.251 0.000 1.275 242 H CB 0.497 30.140 29.762 -0.199 0.000 1.375 242 H HN 0.372 nan 8.280 nan 0.000 0.563 243 S N 0.409 116.041 115.700 -0.113 0.000 2.607 243 S HA 0.024 4.497 4.470 0.006 0.000 0.224 243 S C 1.679 176.169 174.600 -0.183 0.000 0.969 243 S CA 0.132 58.250 58.200 -0.137 0.000 0.927 243 S CB -0.241 62.917 63.200 -0.070 0.000 0.772 243 S HN 0.312 nan 8.310 nan 0.000 0.533 244 L N 0.402 121.459 121.223 -0.276 0.000 2.640 244 L HA 0.392 4.735 4.340 0.006 0.000 0.230 244 L C 0.079 176.808 176.870 -0.235 0.000 1.123 244 L CA -0.352 54.300 54.840 -0.313 0.000 0.900 244 L CB -0.138 41.584 42.059 -0.560 0.000 1.146 244 L HN 0.584 nan 8.230 nan 0.000 0.484 245 Y N -2.255 117.848 120.300 -0.327 0.000 2.638 245 Y HA 0.643 5.196 4.550 0.006 0.000 0.335 245 Y C -0.430 175.400 175.900 -0.117 0.000 1.155 245 Y CA -1.470 56.521 58.100 -0.181 0.000 1.046 245 Y CB 0.891 39.271 38.460 -0.134 0.000 1.303 245 Y HN -0.068 nan 8.280 nan 0.000 0.460 246 T N -0.633 113.935 114.554 0.022 0.000 2.932 246 T HA 0.780 5.133 4.350 0.006 0.000 0.289 246 T C 0.534 175.301 174.700 0.112 0.000 1.039 246 T CA -0.191 61.877 62.100 -0.053 0.000 1.024 246 T CB 1.082 69.898 68.868 -0.085 0.000 1.090 246 T HN 2.284 nan 8.240 nan 0.000 0.496 247 G N 1.583 110.413 108.800 0.050 0.000 2.552 247 G HA2 -0.151 3.812 3.960 0.006 0.000 0.265 247 G HA3 -0.151 3.812 3.960 0.006 0.000 0.265 247 G C -0.045 174.954 174.900 0.166 0.000 1.234 247 G CA -0.121 45.035 45.100 0.093 0.000 0.944 247 G HN 1.218 nan 8.290 nan 0.000 0.568 248 S N -0.465 115.307 115.700 0.120 0.000 2.585 248 S HA 0.615 5.088 4.470 0.006 0.000 0.277 248 S C 0.399 174.952 174.600 -0.078 0.000 1.241 248 S CA -0.493 57.702 58.200 -0.008 0.000 1.041 248 S CB 1.339 64.445 63.200 -0.157 0.000 0.987 248 S HN 0.611 nan 8.310 nan 0.000 0.512 249 L N 2.542 123.595 121.223 -0.284 0.000 2.265 249 L HA 0.374 4.718 4.340 0.006 0.000 0.288 249 L C -1.197 175.259 176.870 -0.690 0.000 1.058 249 L CA -0.292 54.248 54.840 -0.500 0.000 0.809 249 L CB 0.538 42.241 42.059 -0.594 0.000 1.179 249 L HN 0.665 nan 8.230 nan 0.000 0.429 250 W N 3.149 124.014 121.300 -0.725 0.000 2.529 250 W HA 0.427 5.091 4.660 0.006 0.000 0.321 250 W C -0.715 175.204 176.519 -1.000 0.000 1.047 250 W CA -0.256 56.521 57.345 -0.947 0.000 1.216 250 W CB 1.099 29.630 29.460 -1.549 0.000 1.357 250 W HN 0.238 nan 8.180 nan 0.000 0.489 251 Y N 1.723 121.904 120.300 -0.199 0.000 2.341 251 Y HA 0.485 5.039 4.550 0.006 0.000 0.337 251 Y C 0.580 176.674 175.900 0.324 0.000 1.014 251 Y CA -0.691 57.433 58.100 0.041 0.000 1.111 251 Y CB 2.053 40.504 38.460 -0.016 0.000 1.194 251 Y HN 0.145 nan 8.280 nan 0.000 0.462 252 T N 5.431 120.317 114.554 0.554 0.000 2.829 252 T HA 0.486 4.840 4.350 0.006 0.000 0.280 252 T C -2.856 172.023 174.700 0.299 0.000 0.999 252 T CA -2.679 59.696 62.100 0.459 0.000 0.983 252 T CB 0.994 70.092 68.868 0.382 0.000 0.968 252 T HN 0.236 nan 8.240 nan 0.000 0.446 253 P HA 0.310 nan 4.420 nan 0.000 0.271 253 P C -0.476 176.934 177.300 0.184 0.000 1.218 253 P CA -0.262 62.945 63.100 0.179 0.000 0.780 253 P CB 0.330 32.116 31.700 0.143 0.000 0.901 254 I N 3.361 124.042 120.570 0.186 0.000 2.363 254 I HA 0.146 4.320 4.170 0.006 0.000 0.292 254 I C 2.011 178.232 176.117 0.173 0.000 1.075 254 I CA -0.009 61.424 61.300 0.221 0.000 1.333 254 I CB 0.461 38.627 38.000 0.276 0.000 1.415 254 I HN 0.412 nan 8.210 nan 0.000 0.502 255 R N 5.794 126.407 120.500 0.188 0.000 2.092 255 R HA 0.055 4.399 4.340 0.006 0.000 0.231 255 R C 0.692 177.066 176.300 0.125 0.000 1.119 255 R CA 1.102 57.294 56.100 0.153 0.000 0.970 255 R CB 0.308 30.712 30.300 0.173 0.000 0.864 255 R HN 0.588 nan 8.270 nan 0.000 0.440 256 R N 0.366 120.972 120.500 0.178 0.000 2.522 256 R HA 0.089 4.433 4.340 0.006 0.000 0.273 256 R C -1.621 174.784 176.300 0.175 0.000 1.133 256 R CA -0.408 55.757 56.100 0.109 0.000 0.969 256 R CB 1.516 31.845 30.300 0.049 0.000 1.235 256 R HN 0.064 nan 8.270 nan 0.000 0.433 257 E N 5.284 125.413 120.200 -0.118 0.000 1.802 257 E HA 0.047 4.401 4.350 0.006 0.000 0.265 257 E C -0.078 176.436 176.600 -0.144 0.000 1.168 257 E CA 0.086 56.147 56.400 -0.565 0.000 1.033 257 E CB 0.237 29.269 29.700 -1.113 0.000 1.095 257 E HN 0.485 nan 8.360 nan 0.000 0.436 258 W N 1.891 123.121 121.300 -0.116 0.000 4.559 258 W HA 0.167 4.830 4.660 0.006 0.000 0.172 258 W C -0.246 176.251 176.519 -0.036 0.000 3.305 258 W CA -0.317 57.011 57.345 -0.028 0.000 1.529 258 W CB -0.631 28.799 29.460 -0.049 0.000 1.951 258 W HN 0.047 nan 8.180 nan 0.000 0.514 259 Y N 1.026 121.093 120.300 -0.389 0.000 2.296 259 Y HA 0.184 4.737 4.550 0.006 0.000 0.343 259 Y C 0.088 175.903 175.900 -0.141 0.000 1.292 259 Y CA -0.108 57.770 58.100 -0.371 0.000 1.490 259 Y CB -0.034 38.073 38.460 -0.589 0.000 1.359 259 Y HN -0.138 nan 8.280 nan 0.000 0.599 260 Y N 0.937 121.432 120.300 0.325 0.000 2.530 260 Y HA 0.056 4.609 4.550 0.006 0.000 0.340 260 Y C 0.519 176.566 175.900 0.245 0.000 1.247 260 Y CA -0.172 58.135 58.100 0.345 0.000 1.727 260 Y CB -0.462 38.220 38.460 0.370 0.000 1.613 260 Y HN 0.435 nan 8.280 nan 0.000 0.464 261 E N 3.138 123.535 120.200 0.329 0.000 2.259 261 E HA 0.456 4.809 4.350 0.006 0.000 0.281 261 E C -0.744 176.009 176.600 0.255 0.000 1.027 261 E CA -0.575 55.987 56.400 0.270 0.000 0.838 261 E CB 0.810 30.759 29.700 0.414 0.000 1.066 261 E HN 0.436 nan 8.360 nan 0.000 0.401 262 V N 1.708 121.738 119.914 0.193 0.000 3.156 262 V HA 0.606 4.729 4.120 0.006 0.000 0.311 262 V C -0.728 175.440 176.094 0.122 0.000 1.208 262 V CA -1.045 61.353 62.300 0.162 0.000 1.063 262 V CB 1.861 33.773 31.823 0.147 0.000 1.098 262 V HN 0.518 nan 8.190 nan 0.000 0.452 263 I N 1.924 122.550 120.570 0.092 0.000 2.389 263 I HA 0.507 4.681 4.170 0.006 0.000 0.288 263 I C -0.464 175.664 176.117 0.018 0.000 0.999 263 I CA -0.466 60.880 61.300 0.077 0.000 1.129 263 I CB 1.488 39.543 38.000 0.090 0.000 1.288 263 I HN 0.590 nan 8.210 nan 0.000 0.444 264 I N 6.467 127.056 120.570 0.031 0.000 2.342 264 I HA 0.151 4.325 4.170 0.006 0.000 0.291 264 I C 1.208 177.377 176.117 0.088 0.000 1.010 264 I CA -0.217 61.073 61.300 -0.016 0.000 1.308 264 I CB 1.646 39.618 38.000 -0.047 0.000 1.400 264 I HN 0.502 nan 8.210 nan 0.000 0.488 265 V N 2.858 122.790 119.914 0.032 0.000 3.661 265 V HA 0.411 4.535 4.120 0.006 0.000 0.271 265 V C 0.524 176.663 176.094 0.074 0.000 1.315 265 V CA 0.098 62.444 62.300 0.077 0.000 1.072 265 V CB -0.100 31.734 31.823 0.017 0.000 0.830 265 V HN 0.866 nan 8.190 nan 0.000 0.443 266 R N -0.529 119.929 120.500 -0.069 0.000 2.664 266 R HA 0.650 4.994 4.340 0.006 0.000 0.260 266 R C -2.514 173.571 176.300 -0.358 0.000 1.062 266 R CA -0.387 55.591 56.100 -0.203 0.000 0.902 266 R CB 2.508 32.511 30.300 -0.494 0.000 1.258 266 R HN 0.030 nan 8.270 nan 0.000 0.465 267 V N 2.691 122.335 119.914 -0.450 0.000 2.577 267 V HA 0.450 4.574 4.120 0.006 0.000 0.303 267 V C -0.810 175.199 176.094 -0.143 0.000 1.042 267 V CA -0.700 61.394 62.300 -0.343 0.000 0.872 267 V CB 1.877 33.357 31.823 -0.571 0.000 0.998 267 V HN 0.771 nan 8.190 nan 0.000 0.423 268 E N 4.524 124.695 120.200 -0.047 0.000 2.238 268 E HA 0.610 4.964 4.350 0.006 0.000 0.267 268 E C -1.346 175.247 176.600 -0.012 0.000 0.887 268 E CA -0.810 55.581 56.400 -0.015 0.000 0.769 268 E CB 2.506 32.229 29.700 0.038 0.000 1.187 268 E HN 0.390 nan 8.360 nan 0.000 0.416 269 I N 3.052 123.620 120.570 -0.004 0.000 2.382 269 I HA 0.189 4.362 4.170 0.006 0.000 0.286 269 I C -0.057 176.080 176.117 0.035 0.000 1.002 269 I CA -0.781 60.528 61.300 0.015 0.000 1.135 269 I CB 0.755 38.758 38.000 0.005 0.000 1.288 269 I HN 0.610 nan 8.210 nan 0.000 0.448 270 N N 5.119 123.855 118.700 0.060 0.000 2.686 270 N HA -0.215 4.529 4.740 0.006 0.000 0.261 270 N C 1.200 176.737 175.510 0.045 0.000 1.001 270 N CA 1.349 54.438 53.050 0.065 0.000 0.764 270 N CB -0.624 37.905 38.487 0.070 0.000 0.898 270 N HN 1.111 nan 8.380 nan 0.000 0.544 271 G N -1.491 107.334 108.800 0.042 0.000 2.245 271 G HA2 -0.338 3.626 3.960 0.006 0.000 0.264 271 G HA3 -0.338 3.626 3.960 0.006 0.000 0.264 271 G C -0.241 174.671 174.900 0.020 0.000 0.985 271 G CA 0.612 45.734 45.100 0.037 0.000 0.625 271 G HN 0.500 nan 8.290 nan 0.000 0.536 272 Q N 1.224 121.031 119.800 0.012 0.000 2.331 272 Q HA 0.374 4.718 4.340 0.006 0.000 0.257 272 Q C -0.333 175.659 176.000 -0.013 0.000 0.957 272 Q CA -0.631 55.171 55.803 -0.002 0.000 0.923 272 Q CB 1.558 30.296 28.738 -0.001 0.000 1.212 272 Q HN 0.417 nan 8.270 nan 0.000 0.443 273 D N 2.439 122.822 120.400 -0.029 0.000 2.533 273 D HA -0.092 4.552 4.640 0.006 0.000 0.236 273 D C 0.822 177.118 176.300 -0.008 0.000 1.137 273 D CA 0.314 54.291 54.000 -0.040 0.000 0.867 273 D CB 0.834 41.601 40.800 -0.056 0.000 1.170 273 D HN 0.519 nan 8.370 nan 0.000 0.474 274 L N 3.179 124.413 121.223 0.018 0.000 2.551 274 L HA -0.040 4.304 4.340 0.006 0.000 0.228 274 L C 1.042 177.949 176.870 0.061 0.000 1.153 274 L CA 0.275 55.147 54.840 0.054 0.000 0.851 274 L CB -0.491 41.632 42.059 0.107 0.000 0.959 274 L HN 0.563 nan 8.230 nan 0.000 0.451 275 K N 0.927 121.357 120.400 0.051 0.000 3.974 275 K HA -0.178 4.146 4.320 0.006 0.000 0.280 275 K C -0.357 176.244 176.600 0.002 0.000 0.949 275 K CA 0.606 56.902 56.287 0.015 0.000 0.817 275 K CB -0.958 31.539 32.500 -0.004 0.000 1.535 275 K HN 0.268 nan 8.250 nan 0.000 0.444 276 M N 0.698 120.291 119.600 -0.012 0.000 2.501 276 M HA 0.180 4.664 4.480 0.006 0.000 0.293 276 M C -0.737 175.441 176.300 -0.203 0.000 1.192 276 M CA -0.849 54.384 55.300 -0.111 0.000 0.886 276 M CB 1.687 34.194 32.600 -0.156 0.000 1.710 276 M HN 0.167 nan 8.290 nan 0.000 0.457 277 D N 1.971 122.259 120.400 -0.188 0.000 2.487 277 D HA -0.013 4.631 4.640 0.006 0.000 0.243 277 D C 1.166 177.273 176.300 -0.321 0.000 1.154 277 D CA 0.039 53.932 54.000 -0.179 0.000 0.876 277 D CB 1.005 41.733 40.800 -0.121 0.000 1.161 277 D HN 0.886 nan 8.370 nan 0.000 0.478 278 c N 3.813 122.269 118.600 -0.241 0.000 2.419 278 c HA -0.006 4.568 4.570 0.006 0.000 0.283 278 c C 2.144 176.127 174.090 -0.179 0.000 1.373 278 c CA -0.029 56.136 56.329 -0.273 0.000 1.781 278 c CB -0.666 41.857 42.510 0.022 0.000 1.886 278 c HN 0.632 nan 8.230 nan 0.000 0.520 279 K N 1.007 121.360 120.400 -0.079 0.000 2.211 279 K HA -0.125 4.199 4.320 0.006 0.000 0.204 279 K C 2.118 178.772 176.600 0.089 0.000 1.047 279 K CA 1.595 57.922 56.287 0.067 0.000 0.935 279 K CB -0.168 32.385 32.500 0.087 0.000 0.728 279 K HN 0.585 nan 8.250 nan 0.000 0.452 280 E N 0.055 120.187 120.200 -0.113 0.000 2.204 280 E HA -0.177 4.176 4.350 0.006 0.000 0.195 280 E C 1.729 178.330 176.600 0.002 0.000 0.990 280 E CA 1.231 57.581 56.400 -0.083 0.000 0.821 280 E CB -0.175 29.406 29.700 -0.199 0.000 0.750 280 E HN 0.563 nan 8.360 nan 0.000 0.477 281 Y N 0.702 121.048 120.300 0.076 0.000 2.439 281 Y HA -0.028 4.526 4.550 0.006 0.000 0.292 281 Y C 1.532 177.460 175.900 0.048 0.000 1.130 281 Y CA 0.333 58.459 58.100 0.044 0.000 1.254 281 Y CB 0.222 38.691 38.460 0.016 0.000 1.000 281 Y HN 0.018 nan 8.280 nan 0.000 0.554 282 N N -0.928 117.892 118.700 0.200 0.000 2.282 282 N HA -0.014 4.730 4.740 0.006 0.000 0.240 282 N C -0.950 174.625 175.510 0.109 0.000 1.182 282 N CA -0.120 53.026 53.050 0.160 0.000 0.874 282 N CB 0.155 38.758 38.487 0.193 0.000 1.126 282 N HN 0.332 nan 8.380 nan 0.000 0.516 283 Y N 2.967 123.183 120.300 -0.142 0.000 2.486 283 Y HA 0.057 4.611 4.550 0.006 0.000 0.348 283 Y C 0.475 176.177 175.900 -0.330 0.000 1.000 283 Y CA -0.352 57.431 58.100 -0.528 0.000 1.253 283 Y CB 0.504 38.659 38.460 -0.507 0.000 1.140 283 Y HN 0.025 nan 8.280 nan 0.000 0.526 284 D N 4.820 124.833 120.400 -0.646 0.000 2.431 284 D HA 0.095 4.739 4.640 0.006 0.000 0.213 284 D C -0.653 175.640 176.300 -0.012 0.000 1.130 284 D CA -0.117 53.660 54.000 -0.372 0.000 0.834 284 D CB 0.271 40.905 40.800 -0.276 0.000 0.985 284 D HN 0.647 nan 8.370 nan 0.000 0.504 285 K N -1.594 118.779 120.400 -0.046 0.000 2.642 285 K HA 0.527 4.851 4.320 0.006 0.000 0.290 285 K C -1.688 174.898 176.600 -0.024 0.000 1.006 285 K CA -0.755 55.567 56.287 0.057 0.000 0.869 285 K CB 1.136 33.696 32.500 0.098 0.000 1.499 285 K HN -0.179 nan 8.250 nan 0.000 0.403 286 S N 1.321 117.034 115.700 0.022 0.000 2.561 286 S HA 0.638 5.112 4.470 0.006 0.000 0.303 286 S C -0.430 174.172 174.600 0.002 0.000 1.110 286 S CA -0.858 57.341 58.200 -0.002 0.000 1.034 286 S CB 0.567 63.790 63.200 0.038 0.000 1.010 286 S HN 0.577 nan 8.310 nan 0.000 0.482 287 I N -0.581 119.966 120.570 -0.037 0.000 2.892 287 I HA 0.809 4.983 4.170 0.006 0.000 0.306 287 I C -1.258 174.914 176.117 0.090 0.000 1.078 287 I CA -1.261 60.046 61.300 0.012 0.000 1.032 287 I CB 1.888 39.801 38.000 -0.144 0.000 1.229 287 I HN 0.258 nan 8.210 nan 0.000 0.435 288 V N 2.993 123.032 119.914 0.208 0.000 2.328 288 V HA 0.385 4.508 4.120 0.006 0.000 0.278 288 V C -0.916 175.341 176.094 0.272 0.000 1.021 288 V CA 0.015 62.457 62.300 0.237 0.000 0.838 288 V CB 0.802 32.775 31.823 0.250 0.000 0.999 288 V HN 0.740 nan 8.190 nan 0.000 0.447 289 D N 3.093 123.599 120.400 0.176 0.000 2.389 289 D HA 0.206 4.849 4.640 0.006 0.000 0.256 289 D C 1.145 177.500 176.300 0.092 0.000 1.239 289 D CA -0.080 53.999 54.000 0.132 0.000 0.925 289 D CB 1.859 42.706 40.800 0.079 0.000 1.145 289 D HN 0.479 nan 8.370 nan 0.000 0.542 290 S N 1.236 116.979 115.700 0.071 0.000 2.507 290 S HA -0.011 4.463 4.470 0.006 0.000 0.235 290 S C 1.787 176.405 174.600 0.029 0.000 0.988 290 S CA 0.693 58.917 58.200 0.041 0.000 0.944 290 S CB 0.079 63.268 63.200 -0.018 0.000 0.762 290 S HN 0.384 nan 8.310 nan 0.000 0.526 291 G N 0.291 109.091 108.800 0.000 0.000 2.985 291 G HA2 0.265 4.229 3.960 0.006 0.000 0.209 291 G HA3 0.265 4.229 3.960 0.006 0.000 0.209 291 G C 0.174 175.055 174.900 -0.031 0.000 1.165 291 G CA 0.049 45.119 45.100 -0.049 0.000 0.776 291 G HN 0.483 nan 8.290 nan 0.000 0.541 292 T N 0.141 114.701 114.554 0.010 0.000 2.823 292 T HA 0.382 4.736 4.350 0.006 0.000 0.279 292 T C 1.292 176.017 174.700 0.042 0.000 0.998 292 T CA -0.369 61.741 62.100 0.017 0.000 0.994 292 T CB 1.977 70.852 68.868 0.011 0.000 0.960 292 T HN -0.034 nan 8.240 nan 0.000 0.448 293 T N 2.938 117.517 114.554 0.042 0.000 2.732 293 T HA -0.001 4.353 4.350 0.006 0.000 0.261 293 T C 1.040 175.772 174.700 0.053 0.000 1.040 293 T CA 0.877 63.014 62.100 0.060 0.000 1.145 293 T CB -0.062 68.838 68.868 0.052 0.000 0.866 293 T HN 0.393 nan 8.240 nan 0.000 0.427 294 N N 1.072 119.787 118.700 0.024 0.000 2.476 294 N HA 0.385 5.129 4.740 0.006 0.000 0.275 294 N C -0.761 174.750 175.510 0.002 0.000 1.190 294 N CA -0.811 52.240 53.050 0.002 0.000 0.977 294 N CB 0.409 38.877 38.487 -0.033 0.000 1.200 294 N HN 0.091 nan 8.380 nan 0.000 0.515 295 L N 1.376 122.592 121.223 -0.012 0.000 2.433 295 L HA 0.206 4.550 4.340 0.006 0.000 0.275 295 L C -0.156 176.695 176.870 -0.031 0.000 1.128 295 L CA 0.263 55.092 54.840 -0.018 0.000 0.875 295 L CB -0.221 41.822 42.059 -0.027 0.000 1.171 295 L HN 0.346 nan 8.230 nan 0.000 0.463 296 R N 6.077 126.560 120.500 -0.029 0.000 2.460 296 R HA 0.704 5.048 4.340 0.006 0.000 0.303 296 R C -1.224 175.065 176.300 -0.018 0.000 0.968 296 R CA -0.782 55.294 56.100 -0.041 0.000 0.889 296 R CB 1.381 31.640 30.300 -0.068 0.000 1.123 296 R HN 0.600 nan 8.270 nan 0.000 0.455 297 L N 3.424 124.657 121.223 0.017 0.000 2.381 297 L HA 0.496 4.839 4.340 0.006 0.000 0.268 297 L C -2.366 174.536 176.870 0.053 0.000 0.997 297 L CA -2.775 52.109 54.840 0.073 0.000 0.818 297 L CB 2.413 44.586 42.059 0.189 0.000 1.310 297 L HN 0.290 nan 8.230 nan 0.000 0.416 298 P HA -0.040 nan 4.420 nan 0.000 0.265 298 P C 0.214 177.593 177.300 0.132 0.000 1.187 298 P CA -0.086 63.046 63.100 0.053 0.000 0.766 298 P CB 0.637 32.394 31.700 0.095 0.000 0.820 299 K N 3.932 124.399 120.400 0.111 0.000 2.127 299 K HA -0.264 4.059 4.320 0.006 0.000 0.208 299 K C 1.741 178.467 176.600 0.210 0.000 1.047 299 K CA 1.923 58.304 56.287 0.156 0.000 0.927 299 K CB -0.130 32.433 32.500 0.105 0.000 0.716 299 K HN 0.254 nan 8.250 nan 0.000 0.450 300 K N 0.122 120.617 120.400 0.158 0.000 2.103 300 K HA -0.067 4.257 4.320 0.006 0.000 0.204 300 K C 1.785 178.459 176.600 0.124 0.000 1.052 300 K CA 1.146 57.504 56.287 0.118 0.000 0.945 300 K CB 0.195 32.742 32.500 0.078 0.000 0.722 300 K HN 0.042 nan 8.250 nan 0.000 0.443 301 V N 1.048 121.059 119.914 0.162 0.000 2.379 301 V HA -0.180 3.943 4.120 0.006 0.000 0.245 301 V C 2.027 178.213 176.094 0.154 0.000 1.044 301 V CA 1.626 64.031 62.300 0.176 0.000 1.036 301 V CB -0.664 31.301 31.823 0.237 0.000 0.664 301 V HN 0.322 nan 8.190 nan 0.000 0.453 302 F N 1.557 121.540 119.950 0.055 0.000 2.095 302 F HA -0.188 4.342 4.527 0.006 0.000 0.298 302 F C 2.487 178.319 175.800 0.052 0.000 1.104 302 F CA 1.987 60.018 58.000 0.051 0.000 1.232 302 F CB -0.180 38.849 39.000 0.049 0.000 0.987 302 F HN 0.112 nan 8.300 nan 0.000 0.475 303 E N 0.626 120.848 120.200 0.036 0.000 2.077 303 E HA -0.175 4.179 4.350 0.006 0.000 0.193 303 E C 2.422 178.937 176.600 -0.141 0.000 0.989 303 E CA 1.232 57.585 56.400 -0.079 0.000 0.800 303 E CB -0.932 28.803 29.700 0.058 0.000 0.746 303 E HN 0.516 nan 8.360 nan 0.000 0.452 304 A N 1.379 124.160 122.820 -0.066 0.000 1.929 304 A HA 0.007 4.331 4.320 0.006 0.000 0.216 304 A C 2.410 179.935 177.584 -0.097 0.000 1.176 304 A CA 1.788 53.790 52.037 -0.059 0.000 0.628 304 A CB -0.498 18.504 19.000 0.003 0.000 0.816 304 A HN 0.255 nan 8.150 nan 0.000 0.444 305 A N -0.365 122.387 122.820 -0.113 0.000 1.858 305 A HA -0.041 4.283 4.320 0.006 0.000 0.216 305 A C 2.201 179.676 177.584 -0.183 0.000 1.190 305 A CA 1.849 53.811 52.037 -0.125 0.000 0.617 305 A CB -1.101 17.837 19.000 -0.104 0.000 0.827 305 A HN 0.416 nan 8.150 nan 0.000 0.443 306 V N 0.474 120.188 119.914 -0.333 0.000 2.392 306 V HA -0.306 3.817 4.120 0.006 0.000 0.249 306 V C 2.557 178.383 176.094 -0.445 0.000 1.059 306 V CA 2.469 64.516 62.300 -0.421 0.000 1.051 306 V CB -0.701 30.763 31.823 -0.598 0.000 0.658 306 V HN 0.690 nan 8.190 nan 0.000 0.455 307 K N -0.261 119.950 120.400 -0.316 0.000 2.057 307 K HA -0.199 4.125 4.320 0.006 0.000 0.207 307 K C 2.492 178.976 176.600 -0.194 0.000 1.049 307 K CA 1.791 57.928 56.287 -0.250 0.000 0.931 307 K CB -0.280 32.122 32.500 -0.162 0.000 0.714 307 K HN 0.403 nan 8.250 nan 0.000 0.440 308 S N 0.363 115.979 115.700 -0.140 0.000 2.383 308 S HA -0.043 4.430 4.470 0.006 0.000 0.227 308 S C 1.853 176.425 174.600 -0.048 0.000 1.026 308 S CA 0.943 59.097 58.200 -0.077 0.000 0.981 308 S CB -0.150 63.022 63.200 -0.048 0.000 0.818 308 S HN 0.325 nan 8.310 nan 0.000 0.472 309 I N 0.738 121.276 120.570 -0.052 0.000 2.406 309 I HA -0.080 4.093 4.170 0.006 0.000 0.249 309 I C 2.522 178.675 176.117 0.060 0.000 1.122 309 I CA 0.876 62.230 61.300 0.092 0.000 1.431 309 I CB -0.198 37.937 38.000 0.225 0.000 1.087 309 I HN 0.190 nan 8.210 nan 0.000 0.424 310 K N 1.038 121.292 120.400 -0.243 0.000 2.032 310 K HA -0.182 4.141 4.320 0.006 0.000 0.209 310 K C 2.303 178.857 176.600 -0.075 0.000 1.048 310 K CA 1.686 57.818 56.287 -0.258 0.000 0.927 310 K CB -0.295 31.907 32.500 -0.496 0.000 0.712 310 K HN 0.303 nan 8.250 nan 0.000 0.441 311 A N 1.310 124.073 122.820 -0.094 0.000 1.883 311 A HA -0.179 4.145 4.320 0.006 0.000 0.217 311 A C 2.339 179.909 177.584 -0.024 0.000 1.186 311 A CA 2.092 54.095 52.037 -0.056 0.000 0.624 311 A CB -0.827 18.138 19.000 -0.057 0.000 0.822 311 A HN 0.385 nan 8.150 nan 0.000 0.444 312 A N -0.091 122.731 122.820 0.003 0.000 1.972 312 A HA -0.017 4.306 4.320 0.006 0.000 0.219 312 A C 2.204 179.784 177.584 -0.008 0.000 1.169 312 A CA 2.046 54.094 52.037 0.018 0.000 0.635 312 A CB -0.666 18.375 19.000 0.069 0.000 0.810 312 A HN 1.098 nan 8.150 nan 0.000 0.446 313 S N -0.224 115.478 115.700 0.003 0.000 2.582 313 S HA 0.084 4.558 4.470 0.006 0.000 0.234 313 S C 1.296 175.861 174.600 -0.058 0.000 0.961 313 S CA 0.603 58.754 58.200 -0.082 0.000 0.953 313 S CB -0.468 62.695 63.200 -0.062 0.000 0.800 313 S HN 0.702 nan 8.310 nan 0.000 0.471 314 S N 0.385 116.056 115.700 -0.047 0.000 2.547 314 S HA -0.078 4.396 4.470 0.006 0.000 0.235 314 S C 1.590 176.133 174.600 -0.094 0.000 0.980 314 S CA 1.055 59.219 58.200 -0.060 0.000 0.941 314 S CB -1.014 62.156 63.200 -0.050 0.000 0.763 314 S HN 0.519 nan 8.310 nan 0.000 0.532 315 T N 1.491 115.984 114.554 -0.102 0.000 2.977 315 T HA 0.012 4.365 4.350 0.006 0.000 0.271 315 T C 0.277 174.893 174.700 -0.140 0.000 1.105 315 T CA 0.879 62.916 62.100 -0.104 0.000 1.116 315 T CB -0.231 68.581 68.868 -0.093 0.000 0.878 315 T HN 0.672 nan 8.240 nan 0.000 0.509 316 E N 0.444 120.511 120.200 -0.221 0.000 2.343 316 E HA 0.448 4.801 4.350 0.006 0.000 0.270 316 E C -1.063 175.174 176.600 -0.604 0.000 0.895 316 E CA -1.000 55.163 56.400 -0.395 0.000 0.767 316 E CB 1.623 31.065 29.700 -0.431 0.000 1.248 316 E HN -0.052 nan 8.360 nan 0.000 0.440 317 K N 2.136 122.167 120.400 -0.614 0.000 2.413 317 K HA 0.450 4.774 4.320 0.006 0.000 0.257 317 K C -1.098 175.220 176.600 -0.471 0.000 0.946 317 K CA -0.414 55.626 56.287 -0.411 0.000 0.823 317 K CB 1.109 33.513 32.500 -0.159 0.000 1.109 317 K HN 0.373 nan 8.250 nan 0.000 0.427 318 F N 2.530 122.586 119.950 0.177 0.000 2.470 318 F HA 0.389 4.920 4.527 0.006 0.000 0.329 318 F C -1.520 174.376 175.800 0.160 0.000 1.072 318 F CA -2.288 55.742 58.000 0.051 0.000 0.989 318 F CB 0.685 39.574 39.000 -0.186 0.000 1.193 318 F HN 0.304 nan 8.300 nan 0.000 0.481 319 P HA 0.016 nan 4.420 nan 0.000 0.266 319 P C 0.061 177.566 177.300 0.342 0.000 1.195 319 P CA 0.095 63.334 63.100 0.232 0.000 0.768 319 P CB 0.691 32.476 31.700 0.142 0.000 0.838 320 D N 2.378 122.966 120.400 0.314 0.000 2.190 320 D HA -0.127 4.516 4.640 0.006 0.000 0.200 320 D C 2.105 178.599 176.300 0.323 0.000 0.992 320 D CA 1.884 56.105 54.000 0.368 0.000 0.854 320 D CB -0.635 40.302 40.800 0.228 0.000 0.936 320 D HN 0.606 nan 8.370 nan 0.000 0.462 321 G N 0.078 109.012 108.800 0.222 0.000 2.443 321 G HA2 -0.259 3.705 3.960 0.006 0.000 0.219 321 G HA3 -0.259 3.705 3.960 0.006 0.000 0.219 321 G C 1.396 176.387 174.900 0.152 0.000 1.131 321 G CA 0.182 45.383 45.100 0.169 0.000 0.775 321 G HN 0.237 nan 8.290 nan 0.000 0.547 322 F N 0.672 120.604 119.950 -0.030 0.000 2.095 322 F HA -0.073 4.458 4.527 0.006 0.000 0.298 322 F C 2.089 177.779 175.800 -0.184 0.000 1.104 322 F CA 1.146 59.010 58.000 -0.227 0.000 1.232 322 F CB -0.418 38.264 39.000 -0.530 0.000 0.987 322 F HN 0.240 nan 8.300 nan 0.000 0.475 323 W N 0.225 121.395 121.300 -0.216 0.000 2.699 323 W HA 0.072 4.736 4.660 0.006 0.000 0.249 323 W C 1.602 178.181 176.519 0.101 0.000 1.280 323 W CA 0.317 57.451 57.345 -0.352 0.000 1.345 323 W CB -0.257 29.104 29.460 -0.165 0.000 1.128 323 W HN -0.006 nan 8.180 nan 0.000 0.642 324 L N 0.026 121.413 121.223 0.273 0.000 2.640 324 L HA 0.354 4.698 4.340 0.006 0.000 0.230 324 L C 1.706 178.674 176.870 0.163 0.000 1.123 324 L CA 0.516 55.516 54.840 0.266 0.000 0.900 324 L CB -0.442 41.741 42.059 0.207 0.000 1.146 324 L HN 0.180 nan 8.230 nan 0.000 0.484 325 G N 0.786 109.655 108.800 0.114 0.000 2.143 325 G HA2 -0.291 3.672 3.960 0.006 0.000 0.248 325 G HA3 -0.291 3.672 3.960 0.006 0.000 0.248 325 G C 0.531 175.473 174.900 0.070 0.000 0.991 325 G CA 0.422 45.570 45.100 0.080 0.000 0.689 325 G HN 0.514 nan 8.290 nan 0.000 0.522 326 E N -0.674 119.572 120.200 0.078 0.000 2.474 326 E HA 0.252 4.606 4.350 0.006 0.000 0.195 326 E C 0.708 177.351 176.600 0.071 0.000 1.039 326 E CA 0.288 56.730 56.400 0.072 0.000 0.881 326 E CB 0.470 30.216 29.700 0.077 0.000 0.970 326 E HN 0.594 nan 8.360 nan 0.000 0.486 327 Q N 0.574 120.426 119.800 0.087 0.000 2.438 327 Q HA 0.274 4.617 4.340 0.006 0.000 0.272 327 Q C -1.506 174.568 176.000 0.123 0.000 0.994 327 Q CA -0.479 55.375 55.803 0.086 0.000 0.887 327 Q CB 1.318 30.109 28.738 0.088 0.000 1.432 327 Q HN 0.050 nan 8.270 nan 0.000 0.392 328 L N 1.682 122.943 121.223 0.062 0.000 2.453 328 L HA 0.590 4.934 4.340 0.006 0.000 0.261 328 L C -0.002 176.820 176.870 -0.080 0.000 1.179 328 L CA -0.736 54.129 54.840 0.042 0.000 0.813 328 L CB 1.100 43.149 42.059 -0.017 0.000 1.110 328 L HN 0.428 nan 8.230 nan 0.000 0.466 329 V N 1.050 120.836 119.914 -0.212 0.000 2.555 329 V HA 0.511 4.635 4.120 0.006 0.000 0.302 329 V C -0.813 174.986 176.094 -0.491 0.000 1.038 329 V CA -0.317 61.637 62.300 -0.577 0.000 0.887 329 V CB 1.567 32.682 31.823 -1.181 0.000 0.991 329 V HN 0.871 nan 8.190 nan 0.000 0.434 330 c N 6.499 124.729 118.600 -0.617 0.000 2.498 330 c HA 0.710 5.283 4.570 0.006 0.000 0.316 330 c C -0.797 172.967 174.090 -0.544 0.000 1.209 330 c CA -1.013 55.080 56.329 -0.393 0.000 1.518 330 c CB 1.282 43.658 42.510 -0.224 0.000 2.147 330 c HN 0.923 nan 8.230 nan 0.000 0.483 331 W N 1.079 122.380 121.300 0.002 0.000 2.864 331 W HA 0.419 5.083 4.660 0.006 0.000 0.343 331 W C -0.058 176.455 176.519 -0.010 0.000 1.109 331 W CA -0.528 56.813 57.345 -0.007 0.000 1.192 331 W CB 1.109 30.555 29.460 -0.024 0.000 1.426 331 W HN 0.704 nan 8.180 nan 0.000 0.529 332 Q N 1.668 121.607 119.800 0.231 0.000 2.304 332 Q HA 0.213 4.557 4.340 0.006 0.000 0.315 332 Q C 0.410 176.489 176.000 0.132 0.000 1.075 332 Q CA 0.182 56.066 55.803 0.135 0.000 0.988 332 Q CB 0.709 29.507 28.738 0.101 0.000 1.146 332 Q HN 0.451 nan 8.270 nan 0.000 0.383 333 A N 3.658 126.531 122.820 0.088 0.000 2.591 333 A HA 0.249 4.572 4.320 0.006 0.000 0.244 333 A C 1.311 178.942 177.584 0.079 0.000 1.031 333 A CA 0.864 52.948 52.037 0.078 0.000 0.767 333 A CB -0.794 18.235 19.000 0.049 0.000 0.942 333 A HN 1.470 nan 8.150 nan 0.000 0.514 334 G N 1.551 110.405 108.800 0.091 0.000 2.179 334 G HA2 -0.255 3.709 3.960 0.006 0.000 0.260 334 G HA3 -0.255 3.709 3.960 0.006 0.000 0.260 334 G C 0.873 175.804 174.900 0.051 0.000 0.977 334 G CA 1.335 46.484 45.100 0.082 0.000 0.641 334 G HN 2.296 nan 8.290 nan 0.000 0.533 335 T N -1.321 113.249 114.554 0.026 0.000 3.176 335 T HA 0.449 4.803 4.350 0.006 0.000 0.263 335 T C 0.765 175.296 174.700 -0.282 0.000 1.021 335 T CA 0.875 62.942 62.100 -0.054 0.000 0.905 335 T CB 0.251 69.122 68.868 0.006 0.000 1.057 335 T HN 0.329 nan 8.240 nan 0.000 0.558 336 T N 5.941 120.257 114.554 -0.397 0.000 2.871 336 T HA 0.194 4.548 4.350 0.006 0.000 0.296 336 T C -2.213 171.790 174.700 -1.162 0.000 0.998 336 T CA -0.582 60.884 62.100 -1.056 0.000 1.162 336 T CB 0.754 68.863 68.868 -1.264 0.000 0.947 336 T HN 0.254 nan 8.240 nan 0.000 0.536 337 P HA 0.141 nan 4.420 nan 0.000 0.225 337 P C 0.239 177.332 177.300 -0.345 0.000 1.813 337 P CA -0.410 62.317 63.100 -0.623 0.000 1.013 337 P CB -0.291 31.104 31.700 -0.508 0.000 1.961 338 W N 1.567 122.783 121.300 -0.140 0.000 2.305 338 W HA -0.217 4.446 4.660 0.006 0.000 0.308 338 W C 1.862 178.423 176.519 0.070 0.000 1.226 338 W CA 1.069 58.399 57.345 -0.026 0.000 1.253 338 W CB -1.534 27.890 29.460 -0.061 0.000 1.146 338 W HN 0.269 nan 8.180 nan 0.000 0.507 339 N N 0.528 119.350 118.700 0.203 0.000 2.443 339 N HA -0.126 4.618 4.740 0.006 0.000 0.184 339 N C 1.630 177.158 175.510 0.030 0.000 1.037 339 N CA 1.258 54.354 53.050 0.078 0.000 0.896 339 N CB -0.401 38.047 38.487 -0.065 0.000 0.959 339 N HN 0.311 nan 8.380 nan 0.000 0.442 340 I N -2.723 117.832 120.570 -0.025 0.000 3.419 340 I HA 0.121 4.295 4.170 0.006 0.000 0.286 340 I C -0.511 175.483 176.117 -0.205 0.000 1.268 340 I CA 0.223 61.425 61.300 -0.164 0.000 1.414 340 I CB -0.026 37.805 38.000 -0.283 0.000 1.074 340 I HN -0.205 nan 8.210 nan 0.000 0.457 341 F N 3.859 123.898 119.950 0.149 0.000 2.404 341 F HA 0.573 5.104 4.527 0.006 0.000 0.339 341 F C -2.036 173.917 175.800 0.256 0.000 1.105 341 F CA -2.675 55.478 58.000 0.255 0.000 1.087 341 F CB 0.628 39.791 39.000 0.273 0.000 1.143 341 F HN -0.125 nan 8.300 nan 0.000 0.491 342 P HA 0.207 nan 4.420 nan 0.000 0.278 342 P C -0.778 176.759 177.300 0.395 0.000 1.266 342 P CA -0.330 62.968 63.100 0.330 0.000 0.807 342 P CB 1.463 33.308 31.700 0.242 0.000 1.094 343 V N 1.988 122.058 119.914 0.259 0.000 2.546 343 V HA 0.183 4.307 4.120 0.006 0.000 0.284 343 V C 0.694 176.894 176.094 0.177 0.000 1.050 343 V CA -0.239 62.201 62.300 0.234 0.000 0.981 343 V CB 0.402 32.315 31.823 0.150 0.000 0.990 343 V HN 0.318 nan 8.190 nan 0.000 0.474 344 I N 3.835 124.505 120.570 0.167 0.000 2.354 344 I HA 0.341 4.514 4.170 0.006 0.000 0.292 344 I C 0.103 176.220 176.117 -0.000 0.000 0.989 344 I CA 0.097 61.424 61.300 0.046 0.000 1.188 344 I CB 1.657 39.647 38.000 -0.017 0.000 1.342 344 I HN 0.496 nan 8.210 nan 0.000 0.457 345 S N 7.372 123.041 115.700 -0.051 0.000 2.433 345 S HA 0.568 5.042 4.470 0.006 0.000 0.310 345 S C -0.321 174.165 174.600 -0.190 0.000 1.097 345 S CA -0.617 57.491 58.200 -0.154 0.000 1.103 345 S CB 0.833 63.929 63.200 -0.173 0.000 0.992 345 S HN 0.354 nan 8.310 nan 0.000 0.469 346 L N 4.019 125.063 121.223 -0.298 0.000 2.265 346 L HA 0.458 4.802 4.340 0.006 0.000 0.289 346 L C -1.176 175.410 176.870 -0.473 0.000 1.033 346 L CA -0.755 53.892 54.840 -0.321 0.000 0.814 346 L CB 0.397 42.262 42.059 -0.323 0.000 1.203 346 L HN 0.602 nan 8.230 nan 0.000 0.423 347 Y N 4.065 124.093 120.300 -0.453 0.000 2.350 347 Y HA 0.449 5.003 4.550 0.006 0.000 0.340 347 Y C 0.151 175.754 175.900 -0.495 0.000 1.006 347 Y CA -0.413 57.388 58.100 -0.499 0.000 1.166 347 Y CB 0.960 39.170 38.460 -0.417 0.000 1.168 347 Y HN 0.371 nan 8.280 nan 0.000 0.502 348 L N 4.426 125.274 121.223 -0.626 0.000 2.322 348 L HA 0.445 4.789 4.340 0.006 0.000 0.279 348 L C 0.241 176.878 176.870 -0.388 0.000 1.036 348 L CA -0.966 53.521 54.840 -0.588 0.000 0.807 348 L CB 1.471 42.978 42.059 -0.920 0.000 1.226 348 L HN 0.632 nan 8.230 nan 0.000 0.433 349 M N 1.888 121.414 119.600 -0.124 0.000 2.261 349 M HA 0.092 4.576 4.480 0.006 0.000 0.350 349 M C 0.616 177.005 176.300 0.148 0.000 1.343 349 M CA 0.407 55.722 55.300 0.026 0.000 1.003 349 M CB 0.509 33.149 32.600 0.067 0.000 1.848 349 M HN 0.743 nan 8.290 nan 0.000 0.456 350 G N 3.281 112.216 108.800 0.225 0.000 2.557 350 G HA2 0.191 4.155 3.960 0.006 0.000 0.292 350 G HA3 0.191 4.155 3.960 0.006 0.000 0.292 350 G C 0.173 175.234 174.900 0.269 0.000 1.237 350 G CA -0.475 44.841 45.100 0.361 0.000 0.978 350 G HN 0.857 nan 8.290 nan 0.000 0.498 351 E N -1.318 119.042 120.200 0.267 0.000 2.435 351 E HA 0.034 4.387 4.350 0.006 0.000 0.195 351 E C 0.305 176.986 176.600 0.135 0.000 1.029 351 E CA 0.263 56.769 56.400 0.178 0.000 0.865 351 E CB 0.490 30.276 29.700 0.144 0.000 0.833 351 E HN 0.058 nan 8.360 nan 0.000 0.510 352 V N 1.539 121.543 119.914 0.151 0.000 2.628 352 V HA 0.115 4.239 4.120 0.006 0.000 0.306 352 V C 0.271 176.431 176.094 0.111 0.000 1.045 352 V CA -0.721 61.648 62.300 0.115 0.000 0.905 352 V CB 1.970 33.861 31.823 0.112 0.000 0.997 352 V HN -0.007 nan 8.190 nan 0.000 0.436 353 T N 4.810 119.413 114.554 0.083 0.000 2.891 353 T HA -0.005 4.349 4.350 0.006 0.000 0.296 353 T C 0.729 175.475 174.700 0.077 0.000 1.025 353 T CA 0.366 62.509 62.100 0.072 0.000 1.149 353 T CB 0.035 68.935 68.868 0.053 0.000 1.007 353 T HN 0.799 nan 8.240 nan 0.000 0.528 354 Q N -0.469 119.375 119.800 0.074 0.000 2.393 354 Q HA -0.214 4.130 4.340 0.006 0.000 0.235 354 Q C 0.072 176.129 176.000 0.095 0.000 0.823 354 Q CA 1.364 57.210 55.803 0.071 0.000 1.284 354 Q CB -1.303 27.469 28.738 0.056 0.000 1.669 354 Q HN 0.801 nan 8.270 nan 0.000 0.597 355 Q N 0.289 120.163 119.800 0.123 0.000 2.214 355 Q HA 0.634 4.977 4.340 0.006 0.000 0.251 355 Q C 0.222 176.339 176.000 0.194 0.000 0.936 355 Q CA 0.018 55.922 55.803 0.168 0.000 0.894 355 Q CB 1.933 30.787 28.738 0.194 0.000 1.252 355 Q HN 0.298 nan 8.270 nan 0.000 0.448 356 S N 0.482 116.324 115.700 0.237 0.000 2.638 356 S HA 0.809 5.283 4.470 0.006 0.000 0.274 356 S C -1.053 173.721 174.600 0.290 0.000 1.157 356 S CA -0.891 57.437 58.200 0.213 0.000 0.826 356 S CB 1.097 64.379 63.200 0.136 0.000 1.139 356 S HN 0.572 nan 8.310 nan 0.000 0.474 357 F N -0.929 119.000 119.950 -0.036 0.000 2.640 357 F HA 0.908 5.438 4.527 0.006 0.000 0.324 357 F C -0.516 175.044 175.800 -0.400 0.000 1.077 357 F CA -1.306 56.526 58.000 -0.280 0.000 0.965 357 F CB 1.465 40.015 39.000 -0.749 0.000 1.351 357 F HN 0.947 nan 8.300 nan 0.000 0.487 358 R N 2.070 122.279 120.500 -0.486 0.000 2.750 358 R HA 0.813 5.157 4.340 0.006 0.000 0.281 358 R C -1.474 174.528 176.300 -0.497 0.000 0.972 358 R CA -0.911 54.685 56.100 -0.839 0.000 0.912 358 R CB 2.384 31.814 30.300 -1.450 0.000 1.187 358 R HN 1.005 nan 8.270 nan 0.000 0.464 359 I N -0.704 119.534 120.570 -0.553 0.000 2.441 359 I HA 0.505 4.679 4.170 0.006 0.000 0.295 359 I C -0.951 175.028 176.117 -0.231 0.000 0.994 359 I CA -0.729 60.317 61.300 -0.423 0.000 1.144 359 I CB 2.480 39.977 38.000 -0.838 0.000 1.314 359 I HN 0.498 nan 8.210 nan 0.000 0.445 360 T N 6.955 121.526 114.554 0.028 0.000 2.794 360 T HA 0.582 4.936 4.350 0.006 0.000 0.280 360 T C -0.190 174.640 174.700 0.216 0.000 0.987 360 T CA -0.354 61.789 62.100 0.071 0.000 0.993 360 T CB 1.360 70.269 68.868 0.068 0.000 0.939 360 T HN 0.330 nan 8.240 nan 0.000 0.449 361 I N 4.137 124.812 120.570 0.176 0.000 2.362 361 I HA 0.398 4.572 4.170 0.006 0.000 0.289 361 I C 0.116 176.372 176.117 0.233 0.000 0.994 361 I CA -0.930 60.507 61.300 0.229 0.000 1.158 361 I CB 1.104 39.249 38.000 0.241 0.000 1.315 361 I HN 0.479 nan 8.210 nan 0.000 0.451 362 L N 7.471 128.770 121.223 0.126 0.000 2.416 362 L HA 0.381 4.725 4.340 0.006 0.000 0.262 362 L C -1.039 175.741 176.870 -0.151 0.000 1.093 362 L CA -1.507 53.357 54.840 0.040 0.000 0.801 362 L CB 0.881 42.902 42.059 -0.064 0.000 1.191 362 L HN 0.301 nan 8.230 nan 0.000 0.459 363 P HA -0.153 nan 4.420 nan 0.000 0.222 363 P C 0.910 177.888 177.300 -0.538 0.000 1.147 363 P CA 1.061 63.619 63.100 -0.904 0.000 0.790 363 P CB 0.291 31.811 31.700 -0.300 0.000 0.780 364 Q N -0.243 119.246 119.800 -0.519 0.000 2.291 364 Q HA -0.143 4.201 4.340 0.006 0.000 0.206 364 Q C 2.326 178.161 176.000 -0.274 0.000 0.976 364 Q CA 1.477 56.898 55.803 -0.638 0.000 0.875 364 Q CB -0.528 27.725 28.738 -0.808 0.000 0.927 364 Q HN 0.472 nan 8.270 nan 0.000 0.450 365 Q N -1.313 118.367 119.800 -0.200 0.000 2.134 365 Q HA -0.068 4.276 4.340 0.006 0.000 0.195 365 Q C 1.364 177.387 176.000 0.038 0.000 0.958 365 Q CA 1.097 56.877 55.803 -0.038 0.000 0.840 365 Q CB 0.011 28.773 28.738 0.041 0.000 0.918 365 Q HN 0.671 nan 8.270 nan 0.000 0.467 366 Y N -0.835 119.492 120.300 0.046 0.000 2.490 366 Y HA 0.327 4.881 4.550 0.006 0.000 0.281 366 Y C 0.194 176.125 175.900 0.052 0.000 1.174 366 Y CA -0.137 57.977 58.100 0.024 0.000 1.295 366 Y CB -0.007 38.460 38.460 0.011 0.000 1.062 366 Y HN -0.156 nan 8.280 nan 0.000 0.522 367 L N 3.323 124.533 121.223 -0.022 0.000 2.283 367 L HA 0.429 4.772 4.340 0.006 0.000 0.281 367 L C 0.004 177.018 176.870 0.241 0.000 1.033 367 L CA -0.576 54.322 54.840 0.095 0.000 0.848 367 L CB 1.092 43.036 42.059 -0.191 0.000 1.226 367 L HN 0.117 nan 8.230 nan 0.000 0.429 368 R N 5.881 126.543 120.500 0.269 0.000 2.265 368 R HA 0.374 4.718 4.340 0.006 0.000 0.314 368 R C -2.390 174.082 176.300 0.287 0.000 1.053 368 R CA -1.418 54.823 56.100 0.234 0.000 0.931 368 R CB 1.113 31.498 30.300 0.142 0.000 1.024 368 R HN 0.223 nan 8.270 nan 0.000 0.457 369 P HA 0.039 nan 4.420 nan 0.000 0.275 369 P C -0.942 176.334 177.300 -0.040 0.000 1.227 369 P CA -0.215 62.886 63.100 0.000 0.000 0.781 369 P CB 1.260 32.965 31.700 0.008 0.000 0.906 370 V N 3.120 122.961 119.914 -0.120 0.000 2.304 370 V HA 0.184 4.308 4.120 0.006 0.000 0.278 370 V C 0.281 176.318 176.094 -0.095 0.000 1.018 370 V CA -0.575 61.681 62.300 -0.072 0.000 0.814 370 V CB 0.671 32.466 31.823 -0.047 0.000 1.021 370 V HN 0.418 nan 8.190 nan 0.000 0.440 371 E N 3.370 123.529 120.200 -0.069 0.000 2.324 371 E HA 0.460 4.814 4.350 0.006 0.000 0.271 371 E C -0.401 176.167 176.600 -0.053 0.000 1.028 371 E CA 0.276 56.639 56.400 -0.062 0.000 0.890 371 E CB 0.618 30.291 29.700 -0.045 0.000 1.004 371 E HN 0.697 nan 8.360 nan 0.000 0.431 372 D N 2.193 122.562 120.400 -0.053 0.000 2.804 372 D HA 0.058 4.702 4.640 0.006 0.000 0.209 372 D C 0.257 176.534 176.300 -0.038 0.000 1.314 372 D CA -0.471 53.503 54.000 -0.043 0.000 0.894 372 D CB 1.006 41.780 40.800 -0.045 0.000 1.615 372 D HN 0.159 nan 8.370 nan 0.000 0.571 373 V N 3.209 123.105 119.914 -0.031 0.000 2.392 373 V HA -0.215 3.909 4.120 0.006 0.000 0.249 373 V C 2.530 178.610 176.094 -0.024 0.000 1.059 373 V CA 2.476 64.761 62.300 -0.025 0.000 1.051 373 V CB -0.800 31.011 31.823 -0.020 0.000 0.658 373 V HN 0.719 nan 8.190 nan 0.000 0.455 374 A N 0.505 123.310 122.820 -0.025 0.000 1.972 374 A HA -0.182 4.141 4.320 0.006 0.000 0.219 374 A C 2.227 179.795 177.584 -0.026 0.000 1.169 374 A CA 2.168 54.191 52.037 -0.023 0.000 0.635 374 A CB -0.680 18.307 19.000 -0.022 0.000 0.810 374 A HN 0.653 nan 8.150 nan 0.000 0.446 375 T N -2.374 112.159 114.554 -0.034 0.000 3.186 375 T HA 0.153 4.506 4.350 0.006 0.000 0.257 375 T C 1.175 175.852 174.700 -0.037 0.000 1.029 375 T CA 0.695 62.772 62.100 -0.040 0.000 0.916 375 T CB -0.314 68.521 68.868 -0.054 0.000 1.041 375 T HN 0.505 nan 8.240 nan 0.000 0.562 376 S N 1.343 117.026 115.700 -0.029 0.000 2.607 376 S HA -0.106 4.368 4.470 0.006 0.000 0.224 376 S C 1.929 176.522 174.600 -0.012 0.000 0.969 376 S CA 0.092 58.278 58.200 -0.024 0.000 0.927 376 S CB -0.502 62.686 63.200 -0.021 0.000 0.772 376 S HN 0.820 nan 8.310 nan 0.000 0.533 377 Q N 0.437 120.231 119.800 -0.010 0.000 2.291 377 Q HA 0.021 4.365 4.340 0.006 0.000 0.205 377 Q C -0.358 175.648 176.000 0.010 0.000 0.970 377 Q CA 0.961 56.764 55.803 0.001 0.000 0.876 377 Q CB -0.348 28.391 28.738 0.000 0.000 0.935 377 Q HN 0.404 nan 8.270 nan 0.000 0.455 378 D N 0.813 121.212 120.400 -0.001 0.000 2.299 378 D HA 0.288 4.932 4.640 0.006 0.000 0.243 378 D C -1.138 175.161 176.300 -0.002 0.000 0.982 378 D CA -0.637 53.370 54.000 0.011 0.000 0.924 378 D CB 1.348 42.138 40.800 -0.016 0.000 1.238 378 D HN 0.016 nan 8.370 nan 0.000 0.484 379 D N 0.457 120.880 120.400 0.039 0.000 2.232 379 D HA 0.314 4.958 4.640 0.006 0.000 0.242 379 D C -0.421 175.789 176.300 -0.149 0.000 1.093 379 D CA -0.083 53.883 54.000 -0.057 0.000 0.845 379 D CB 0.975 41.817 40.800 0.070 0.000 1.124 379 D HN 0.176 nan 8.370 nan 0.000 0.467 380 c N 2.485 120.844 118.600 -0.401 0.000 2.561 380 c HA 0.631 5.204 4.570 0.006 0.000 0.319 380 c C -0.736 173.003 174.090 -0.586 0.000 1.198 380 c CA -0.767 55.354 56.329 -0.347 0.000 1.665 380 c CB 0.236 42.636 42.510 -0.183 0.000 2.258 380 c HN 0.541 nan 8.230 nan 0.000 0.493 381 Y N 0.098 120.400 120.300 0.004 0.000 2.553 381 Y HA 0.540 5.094 4.550 0.006 0.000 0.347 381 Y C 0.093 176.055 175.900 0.104 0.000 1.019 381 Y CA -0.866 57.272 58.100 0.063 0.000 1.032 381 Y CB 1.293 39.805 38.460 0.087 0.000 1.284 381 Y HN 0.426 nan 8.280 nan 0.000 0.466 382 K N 1.431 122.005 120.400 0.291 0.000 2.207 382 K HA 0.350 4.674 4.320 0.006 0.000 0.255 382 K C -1.386 175.380 176.600 0.277 0.000 0.941 382 K CA -0.971 55.465 56.287 0.248 0.000 0.825 382 K CB 1.535 34.118 32.500 0.138 0.000 1.119 382 K HN 0.579 nan 8.250 nan 0.000 0.430 383 F N 2.194 122.114 119.950 -0.050 0.000 2.494 383 F HA 0.132 4.663 4.527 0.006 0.000 0.369 383 F C 0.425 176.223 175.800 -0.002 0.000 1.098 383 F CA -0.558 57.344 58.000 -0.163 0.000 1.154 383 F CB 0.356 38.927 39.000 -0.715 0.000 1.103 383 F HN 0.572 nan 8.300 nan 0.000 0.549 384 A N 8.001 130.724 122.820 -0.161 0.000 2.797 384 A HA 0.424 4.747 4.320 0.006 0.000 0.287 384 A C 0.043 177.464 177.584 -0.272 0.000 1.369 384 A CA -0.204 51.754 52.037 -0.133 0.000 0.968 384 A CB -1.080 17.929 19.000 0.015 0.000 1.069 384 A HN 0.614 nan 8.150 nan 0.000 0.571 385 I N 0.950 121.138 120.570 -0.637 0.000 2.466 385 I HA 0.422 4.596 4.170 0.006 0.000 0.289 385 I C -0.080 175.950 176.117 -0.146 0.000 1.026 385 I CA -0.339 60.685 61.300 -0.460 0.000 1.078 385 I CB 2.363 39.944 38.000 -0.698 0.000 1.249 385 I HN 0.330 nan 8.210 nan 0.000 0.429 386 S N 4.369 120.062 115.700 -0.011 0.000 2.671 386 S HA 0.472 4.945 4.470 0.006 0.000 0.277 386 S C -1.071 173.297 174.600 -0.387 0.000 1.165 386 S CA -0.898 57.215 58.200 -0.145 0.000 0.822 386 S CB 2.095 65.214 63.200 -0.135 0.000 1.150 386 S HN 0.643 nan 8.310 nan 0.000 0.479 387 Q N 0.414 119.770 119.800 -0.740 0.000 2.235 387 Q HA 0.633 4.977 4.340 0.006 0.000 0.250 387 Q C -0.877 174.944 176.000 -0.298 0.000 0.909 387 Q CA -0.400 54.995 55.803 -0.681 0.000 0.910 387 Q CB 1.377 29.579 28.738 -0.895 0.000 1.223 387 Q HN 0.777 nan 8.270 nan 0.000 0.432 388 S N 0.942 116.528 115.700 -0.189 0.000 2.548 388 S HA 0.396 4.870 4.470 0.006 0.000 0.286 388 S C -0.259 174.262 174.600 -0.132 0.000 1.098 388 S CA -0.271 57.844 58.200 -0.142 0.000 0.930 388 S CB 1.574 64.696 63.200 -0.129 0.000 1.070 388 S HN 0.702 nan 8.310 nan 0.000 0.480 389 S N 1.167 116.787 115.700 -0.133 0.000 2.593 389 S HA 0.166 4.640 4.470 0.006 0.000 0.236 389 S C 0.656 175.123 174.600 -0.223 0.000 0.991 389 S CA 0.321 58.434 58.200 -0.145 0.000 0.963 389 S CB -0.212 62.937 63.200 -0.085 0.000 0.865 389 S HN 0.907 nan 8.310 nan 0.000 0.488 390 T N -2.162 112.255 114.554 -0.229 0.000 3.339 390 T HA 0.625 4.979 4.350 0.006 0.000 0.292 390 T C 0.814 175.337 174.700 -0.294 0.000 1.012 390 T CA 0.049 61.996 62.100 -0.255 0.000 0.937 390 T CB 0.065 68.824 68.868 -0.181 0.000 1.164 390 T HN 1.289 nan 8.240 nan 0.000 0.509 391 G N 1.107 109.715 108.800 -0.320 0.000 2.655 391 G HA2 -0.017 3.946 3.960 0.006 0.000 0.680 391 G HA3 -0.017 3.946 3.960 0.006 0.000 0.680 391 G C -0.483 174.321 174.900 -0.159 0.000 1.302 391 G CA -0.648 44.300 45.100 -0.254 0.000 0.872 391 G HN 0.492 nan 8.290 nan 0.000 0.540 392 T N 0.104 114.598 114.554 -0.100 0.000 2.884 392 T HA 0.493 4.847 4.350 0.006 0.000 0.298 392 T C 0.374 175.024 174.700 -0.084 0.000 0.998 392 T CA 0.143 62.208 62.100 -0.060 0.000 1.124 392 T CB 1.339 70.199 68.868 -0.013 0.000 0.931 392 T HN 1.152 nan 8.240 nan 0.000 0.531 393 V N 4.993 124.867 119.914 -0.066 0.000 2.376 393 V HA 0.323 4.446 4.120 0.006 0.000 0.287 393 V C -0.042 176.044 176.094 -0.014 0.000 1.015 393 V CA -0.735 61.532 62.300 -0.054 0.000 0.834 393 V CB 1.332 33.116 31.823 -0.065 0.000 1.001 393 V HN 0.898 nan 8.190 nan 0.000 0.428 394 M N 4.601 124.209 119.600 0.013 0.000 2.497 394 M HA 0.398 4.882 4.480 0.006 0.000 0.336 394 M C 0.983 177.327 176.300 0.075 0.000 1.378 394 M CA 0.167 55.492 55.300 0.040 0.000 1.375 394 M CB 0.545 33.172 32.600 0.046 0.000 1.337 394 M HN 0.788 nan 8.290 nan 0.000 0.461 395 G N 1.075 109.913 108.800 0.063 0.000 2.508 395 G HA2 0.481 4.445 3.960 0.006 0.000 0.278 395 G HA3 0.481 4.445 3.960 0.006 0.000 0.278 395 G C 0.838 175.800 174.900 0.103 0.000 1.389 395 G CA -0.081 45.062 45.100 0.073 0.000 1.050 395 G HN 0.727 nan 8.290 nan 0.000 0.522 396 A N -1.169 121.718 122.820 0.111 0.000 1.969 396 A HA 0.020 4.344 4.320 0.006 0.000 0.218 396 A C 2.492 180.166 177.584 0.150 0.000 1.169 396 A CA 2.494 54.615 52.037 0.140 0.000 0.635 396 A CB -0.772 18.361 19.000 0.221 0.000 0.810 396 A HN 1.300 nan 8.150 nan 0.000 0.445 397 V N -2.620 117.375 119.914 0.135 0.000 2.809 397 V HA -0.091 4.033 4.120 0.006 0.000 0.256 397 V C 1.924 178.108 176.094 0.150 0.000 1.080 397 V CA 1.320 63.699 62.300 0.132 0.000 1.102 397 V CB -0.720 31.171 31.823 0.113 0.000 0.705 397 V HN 0.392 nan 8.190 nan 0.000 0.475 398 I N -0.169 120.497 120.570 0.159 0.000 2.400 398 I HA 0.007 4.181 4.170 0.006 0.000 0.248 398 I C 2.570 178.885 176.117 0.330 0.000 1.109 398 I CA 1.601 63.028 61.300 0.210 0.000 1.425 398 I CB -0.761 37.324 38.000 0.140 0.000 1.094 398 I HN 0.326 nan 8.210 nan 0.000 0.425 399 M N 0.622 120.377 119.600 0.259 0.000 2.296 399 M HA -0.121 4.363 4.480 0.006 0.000 0.265 399 M C 0.869 177.322 176.300 0.255 0.000 1.064 399 M CA 0.738 56.212 55.300 0.291 0.000 1.109 399 M CB -0.361 32.331 32.600 0.153 0.000 1.396 399 M HN 0.233 nan 8.290 nan 0.000 0.430 400 E N 0.624 120.911 120.200 0.146 0.000 2.414 400 E HA 0.196 4.550 4.350 0.006 0.000 0.263 400 E C 0.927 177.496 176.600 -0.053 0.000 1.000 400 E CA 0.381 56.812 56.400 0.051 0.000 0.914 400 E CB 0.289 30.032 29.700 0.071 0.000 0.948 400 E HN 0.417 nan 8.360 nan 0.000 0.444 401 G N 2.658 111.405 108.800 -0.088 0.000 2.179 401 G HA2 -0.302 3.661 3.960 0.006 0.000 0.260 401 G HA3 -0.302 3.661 3.960 0.006 0.000 0.260 401 G C -0.178 174.477 174.900 -0.408 0.000 0.977 401 G CA 0.343 45.306 45.100 -0.230 0.000 0.641 401 G HN 0.506 nan 8.290 nan 0.000 0.533 402 F N -0.869 119.151 119.950 0.117 0.000 2.507 402 F HA 0.659 5.190 4.527 0.006 0.000 0.327 402 F C 0.183 176.048 175.800 0.109 0.000 1.068 402 F CA -1.568 56.509 58.000 0.128 0.000 0.965 402 F CB 1.184 40.292 39.000 0.180 0.000 1.192 402 F HN 0.010 nan 8.300 nan 0.000 0.476 403 Y N 2.606 122.988 120.300 0.137 0.000 2.383 403 Y HA 0.573 5.127 4.550 0.006 0.000 0.344 403 Y C -0.870 174.907 175.900 -0.205 0.000 0.986 403 Y CA -1.172 56.909 58.100 -0.032 0.000 1.175 403 Y CB 0.594 39.022 38.460 -0.054 0.000 1.152 403 Y HN 0.281 nan 8.280 nan 0.000 0.511 404 V N 7.224 126.779 119.914 -0.598 0.000 2.448 404 V HA 0.419 4.543 4.120 0.006 0.000 0.295 404 V C -0.715 174.797 176.094 -0.970 0.000 1.025 404 V CA -1.021 60.752 62.300 -0.879 0.000 0.859 404 V CB 1.495 32.848 31.823 -0.784 0.000 0.988 404 V HN 0.512 nan 8.190 nan 0.000 0.431 405 V N 5.285 124.583 119.914 -1.026 0.000 2.357 405 V HA 0.442 4.565 4.120 0.006 0.000 0.284 405 V C -0.553 175.044 176.094 -0.827 0.000 1.018 405 V CA -0.348 61.490 62.300 -0.770 0.000 0.841 405 V CB 1.210 32.715 31.823 -0.530 0.000 0.991 405 V HN 0.718 nan 8.190 nan 0.000 0.437 406 F N 2.940 122.386 119.950 -0.840 0.000 2.384 406 F HA 0.301 4.832 4.527 0.006 0.000 0.359 406 F C 0.723 176.183 175.800 -0.567 0.000 1.143 406 F CA -0.419 57.027 58.000 -0.924 0.000 1.216 406 F CB 0.561 38.461 39.000 -1.834 0.000 1.512 406 F HN 0.437 nan 8.300 nan 0.000 0.573 407 D N 3.118 123.417 120.400 -0.169 0.000 2.522 407 D HA 0.129 4.773 4.640 0.006 0.000 0.218 407 D C 1.364 177.703 176.300 0.065 0.000 1.149 407 D CA 0.024 54.002 54.000 -0.037 0.000 0.981 407 D CB 0.303 41.092 40.800 -0.018 0.000 1.041 407 D HN 0.434 nan 8.370 nan 0.000 0.518 408 R N 1.684 122.260 120.500 0.126 0.000 2.096 408 R HA -0.080 4.263 4.340 0.006 0.000 0.235 408 R C 2.082 178.507 176.300 0.208 0.000 1.127 408 R CA 1.379 57.639 56.100 0.267 0.000 0.968 408 R CB -0.033 30.464 30.300 0.329 0.000 0.861 408 R HN 0.380 nan 8.270 nan 0.000 0.440 409 A N 1.086 123.998 122.820 0.153 0.000 1.978 409 A HA -0.151 4.173 4.320 0.006 0.000 0.220 409 A C 1.678 179.304 177.584 0.069 0.000 1.170 409 A CA 1.308 53.412 52.037 0.111 0.000 0.636 409 A CB -0.153 18.901 19.000 0.091 0.000 0.810 409 A HN 0.227 nan 8.150 nan 0.000 0.448 410 R N -1.458 119.067 120.500 0.042 0.000 2.577 410 R HA 0.199 4.543 4.340 0.006 0.000 0.344 410 R C -0.518 175.794 176.300 0.021 0.000 1.037 410 R CA -0.140 55.959 56.100 -0.001 0.000 1.102 410 R CB 0.250 30.504 30.300 -0.078 0.000 1.313 410 R HN 0.397 nan 8.270 nan 0.000 0.561 411 K N 1.679 122.128 120.400 0.082 0.000 3.148 411 K HA -0.240 4.083 4.320 0.006 0.000 0.267 411 K C -0.608 176.063 176.600 0.119 0.000 0.996 411 K CA 1.049 57.408 56.287 0.120 0.000 0.737 411 K CB -1.175 31.374 32.500 0.082 0.000 1.308 411 K HN 0.481 nan 8.250 nan 0.000 0.470 412 R N -0.778 119.788 120.500 0.110 0.000 2.739 412 R HA 0.700 5.044 4.340 0.006 0.000 0.271 412 R C -0.939 175.426 176.300 0.108 0.000 1.010 412 R CA -1.140 55.038 56.100 0.130 0.000 0.897 412 R CB 1.313 31.666 30.300 0.088 0.000 1.236 412 R HN 0.048 nan 8.270 nan 0.000 0.466 413 I N 0.876 121.513 120.570 0.112 0.000 2.465 413 I HA 0.478 4.652 4.170 0.006 0.000 0.291 413 I C 0.075 176.125 176.117 -0.112 0.000 1.014 413 I CA -0.948 60.256 61.300 -0.159 0.000 1.093 413 I CB 2.327 40.116 38.000 -0.352 0.000 1.267 413 I HN 0.855 nan 8.210 nan 0.000 0.431 414 G N 5.135 113.652 108.800 -0.471 0.000 2.388 414 G HA2 0.725 4.688 3.960 0.006 0.000 0.330 414 G HA3 0.725 4.688 3.960 0.006 0.000 0.330 414 G C -1.308 173.083 174.900 -0.848 0.000 1.142 414 G CA -0.254 44.355 45.100 -0.820 0.000 0.908 414 G HN 0.322 nan 8.290 nan 0.000 0.473 415 F N 0.746 120.401 119.950 -0.492 0.000 2.507 415 F HA 0.741 5.272 4.527 0.007 0.000 0.325 415 F C 0.448 176.097 175.800 -0.251 0.000 1.116 415 F CA -0.508 57.301 58.000 -0.319 0.000 0.930 415 F CB 2.690 41.563 39.000 -0.213 0.000 1.146 415 F HN 0.711 nan 8.300 nan 0.000 0.447 416 A N 1.595 124.439 122.820 0.041 0.000 2.587 416 A HA 0.756 5.080 4.320 0.006 0.000 0.293 416 A C -1.450 176.335 177.584 0.335 0.000 1.087 416 A CA -0.840 51.263 52.037 0.110 0.000 0.692 416 A CB 1.133 20.025 19.000 -0.179 0.000 1.291 416 A HN 0.437 nan 8.150 nan 0.000 0.407 417 V N 2.256 122.348 119.914 0.297 0.000 2.529 417 V HA 0.355 4.478 4.120 0.006 0.000 0.292 417 V C 1.140 177.332 176.094 0.164 0.000 1.028 417 V CA 0.762 63.183 62.300 0.202 0.000 1.074 417 V CB 0.760 32.586 31.823 0.006 0.000 0.958 417 V HN 1.067 nan 8.190 nan 0.000 0.481 418 S N 4.696 120.476 115.700 0.135 0.000 2.672 418 S HA 0.575 5.048 4.470 0.006 0.000 0.276 418 S C 1.388 176.071 174.600 0.138 0.000 1.207 418 S CA -0.090 58.199 58.200 0.149 0.000 1.002 418 S CB 1.759 65.053 63.200 0.157 0.000 0.998 418 S HN 1.057 nan 8.310 nan 0.000 0.542 419 A N 0.726 123.597 122.820 0.085 0.000 2.042 419 A HA -0.103 4.220 4.320 0.006 0.000 0.222 419 A C 1.750 179.397 177.584 0.105 0.000 1.167 419 A CA 1.579 53.663 52.037 0.079 0.000 0.649 419 A CB -1.679 17.323 19.000 0.003 0.000 0.809 419 A HN 1.560 nan 8.150 nan 0.000 0.457 420 c N -0.162 118.487 118.600 0.082 0.000 2.429 420 c HA 0.532 5.106 4.570 0.006 0.000 0.310 420 c C 0.558 174.656 174.090 0.014 0.000 1.446 420 c CA -0.839 55.507 56.329 0.028 0.000 1.747 420 c CB -2.142 40.374 42.510 0.011 0.000 2.865 420 c HN 0.601 nan 8.230 nan 0.000 0.554 421 H N -0.447 118.617 119.070 -0.010 0.000 2.615 421 H HA 0.561 5.121 4.556 0.006 0.000 0.363 421 H C -0.606 174.759 175.328 0.061 0.000 1.148 421 H CA -0.353 55.668 56.048 -0.044 0.000 1.401 421 H CB 0.869 30.585 29.762 -0.076 0.000 1.461 421 H HN 0.267 nan 8.280 nan 0.000 0.588 422 V N 4.472 124.376 119.914 -0.017 0.000 2.607 422 V HA 0.273 4.397 4.120 0.006 0.000 0.289 422 V C 0.301 176.412 176.094 0.029 0.000 1.053 422 V CA -0.220 62.013 62.300 -0.111 0.000 0.996 422 V CB 0.587 32.309 31.823 -0.170 0.000 0.995 422 V HN 1.115 nan 8.190 nan 0.000 0.476 423 H N 1.859 120.805 119.070 -0.206 0.000 3.016 423 H HA 0.369 4.929 4.556 0.006 0.000 0.289 423 H C -1.710 173.511 175.328 -0.178 0.000 1.224 423 H CA -0.843 55.124 56.048 -0.136 0.000 1.485 423 H CB 1.504 31.227 29.762 -0.066 0.000 1.999 423 H HN 0.695 nan 8.280 nan 0.000 0.511 424 D N 0.954 121.288 120.400 -0.109 0.000 2.658 424 D HA 0.091 4.734 4.640 0.006 0.000 0.243 424 D C 1.230 177.505 176.300 -0.042 0.000 1.159 424 D CA -0.344 53.575 54.000 -0.135 0.000 1.084 424 D CB 0.494 41.232 40.800 -0.104 0.000 1.227 424 D HN 0.581 nan 8.370 nan 0.000 0.636 425 E N -0.562 119.534 120.200 -0.173 0.000 2.502 425 E HA 0.000 4.354 4.350 0.006 0.000 0.194 425 E C 0.683 176.989 176.600 -0.491 0.000 1.062 425 E CA 0.441 56.634 56.400 -0.345 0.000 0.867 425 E CB -0.354 29.047 29.700 -0.499 0.000 0.888 425 E HN 0.516 nan 8.360 nan 0.000 0.510 426 F N 0.692 120.666 119.950 0.041 0.000 2.637 426 F HA 0.370 4.901 4.527 0.006 0.000 0.284 426 F C 1.216 177.045 175.800 0.049 0.000 1.105 426 F CA -0.242 57.784 58.000 0.044 0.000 1.356 426 F CB 0.612 39.639 39.000 0.045 0.000 1.096 426 F HN -0.220 nan 8.300 nan 0.000 0.616 427 R N -0.819 119.808 120.500 0.212 0.000 2.774 427 R HA 0.593 4.937 4.340 0.006 0.000 0.272 427 R C -1.104 175.273 176.300 0.128 0.000 1.000 427 R CA -0.633 55.560 56.100 0.154 0.000 0.906 427 R CB 2.216 32.605 30.300 0.148 0.000 1.227 427 R HN -0.177 nan 8.270 nan 0.000 0.468 428 T N -0.239 114.387 114.554 0.120 0.000 2.900 428 T HA 0.620 4.974 4.350 0.006 0.000 0.303 428 T C -1.032 173.733 174.700 0.107 0.000 1.142 428 T CA -0.440 61.745 62.100 0.141 0.000 1.007 428 T CB 1.592 70.555 68.868 0.158 0.000 1.156 428 T HN 0.682 nan 8.240 nan 0.000 0.490 429 A N 1.894 124.773 122.820 0.098 0.000 2.483 429 A HA 0.718 5.041 4.320 0.006 0.000 0.238 429 A C 0.442 178.092 177.584 0.109 0.000 1.070 429 A CA 0.239 52.319 52.037 0.072 0.000 0.770 429 A CB -0.428 18.502 19.000 -0.117 0.000 1.008 429 A HN 1.473 nan 8.150 nan 0.000 0.497 430 A N 1.089 124.037 122.820 0.214 0.000 2.587 430 A HA 0.675 4.999 4.320 0.006 0.000 0.293 430 A C -1.183 176.551 177.584 0.250 0.000 1.087 430 A CA -0.443 51.705 52.037 0.184 0.000 0.692 430 A CB 1.487 20.543 19.000 0.093 0.000 1.291 430 A HN 1.384 nan 8.150 nan 0.000 0.407 431 V N 1.431 121.452 119.914 0.178 0.000 2.443 431 V HA 0.592 4.716 4.120 0.006 0.000 0.293 431 V C -0.554 175.525 176.094 -0.026 0.000 1.021 431 V CA -0.287 62.056 62.300 0.070 0.000 0.848 431 V CB 1.092 33.008 31.823 0.156 0.000 0.998 431 V HN 0.937 nan 8.190 nan 0.000 0.424 432 E N 2.388 122.474 120.200 -0.190 0.000 2.356 432 E HA 0.827 5.181 4.350 0.006 0.000 0.275 432 E C -0.135 176.195 176.600 -0.451 0.000 0.904 432 E CA -0.672 55.606 56.400 -0.203 0.000 0.757 432 E CB 2.944 32.646 29.700 0.005 0.000 1.232 432 E HN 0.893 nan 8.360 nan 0.000 0.442 433 G N 1.553 109.972 108.800 -0.636 0.000 2.488 433 G HA2 0.477 4.441 3.960 0.006 0.000 0.301 433 G HA3 0.477 4.441 3.960 0.006 0.000 0.301 433 G C -2.966 171.730 174.900 -0.340 0.000 1.339 433 G CA -0.772 43.822 45.100 -0.844 0.000 0.803 433 G HN 0.358 nan 8.290 nan 0.000 0.482 434 P HA 0.717 nan 4.420 nan 0.000 0.284 434 P C -1.506 175.597 177.300 -0.330 0.000 1.258 434 P CA -0.469 62.555 63.100 -0.125 0.000 0.824 434 P CB 1.309 33.123 31.700 0.189 0.000 1.038 435 F N -0.152 119.820 119.950 0.038 0.000 2.508 435 F HA 0.465 4.996 4.527 0.006 0.000 0.325 435 F C 0.383 176.221 175.800 0.064 0.000 1.090 435 F CA -0.776 57.265 58.000 0.068 0.000 0.945 435 F CB 1.997 41.077 39.000 0.135 0.000 1.156 435 F HN -0.023 nan 8.300 nan 0.000 0.463 436 V N 0.868 120.908 119.914 0.210 0.000 3.019 436 V HA 0.784 4.907 4.120 0.006 0.000 0.317 436 V C -0.538 175.615 176.094 0.098 0.000 1.094 436 V CA -0.579 61.799 62.300 0.129 0.000 1.000 436 V CB 2.432 34.306 31.823 0.086 0.000 1.060 436 V HN 0.803 nan 8.190 nan 0.000 0.443 437 T N 0.587 115.180 114.554 0.064 0.000 2.982 437 T HA 0.556 4.909 4.350 0.006 0.000 0.321 437 T C 0.348 175.063 174.700 0.025 0.000 1.229 437 T CA 0.338 62.458 62.100 0.032 0.000 1.044 437 T CB 1.493 70.370 68.868 0.014 0.000 1.184 437 T HN 0.775 nan 8.240 nan 0.000 0.477 438 L N 2.116 123.347 121.223 0.014 0.000 2.209 438 L HA 0.408 4.752 4.340 0.006 0.000 0.207 438 L C 1.230 178.104 176.870 0.008 0.000 1.094 438 L CA 1.391 56.238 54.840 0.012 0.000 0.790 438 L CB -0.952 41.111 42.059 0.007 0.000 0.932 438 L HN 0.869 nan 8.230 nan 0.000 0.447 439 D N -0.374 120.027 120.400 0.002 0.000 2.417 439 D HA 0.178 4.821 4.640 0.006 0.000 0.250 439 D C 0.652 176.954 176.300 0.004 0.000 1.166 439 D CA 0.121 54.120 54.000 -0.002 0.000 0.881 439 D CB 1.219 42.013 40.800 -0.011 0.000 1.164 439 D HN 0.498 nan 8.370 nan 0.000 0.467 440 M N 2.251 121.853 119.600 0.003 0.000 2.419 440 M HA 0.060 4.544 4.480 0.006 0.000 0.252 440 M C 0.647 176.950 176.300 0.004 0.000 1.143 440 M CA -0.193 55.112 55.300 0.007 0.000 0.985 440 M CB 0.336 32.940 32.600 0.007 0.000 1.489 440 M HN 0.376 nan 8.290 nan 0.000 0.484 441 E N 1.905 122.105 120.200 -0.001 0.000 2.384 441 E HA -0.038 4.316 4.350 0.006 0.000 0.266 441 E C -0.777 175.827 176.600 0.005 0.000 1.012 441 E CA -0.049 56.348 56.400 -0.005 0.000 0.901 441 E CB 0.698 30.390 29.700 -0.014 0.000 0.967 441 E HN 0.081 nan 8.360 nan 0.000 0.435 442 D N 2.790 123.193 120.400 0.005 0.000 2.350 442 D HA 0.046 4.690 4.640 0.006 0.000 0.249 442 D C -0.178 176.135 176.300 0.023 0.000 1.119 442 D CA -0.402 53.609 54.000 0.018 0.000 0.886 442 D CB 0.817 41.627 40.800 0.016 0.000 1.195 442 D HN 0.378 nan 8.370 nan 0.000 0.437 443 c N 3.261 121.888 118.600 0.046 0.000 2.697 443 c HA 0.391 4.965 4.570 0.006 0.000 0.267 443 c C 1.293 175.443 174.090 0.100 0.000 1.278 443 c CA -0.125 56.242 56.329 0.063 0.000 1.708 443 c CB -0.855 41.703 42.510 0.080 0.000 1.860 443 c HN 0.681 nan 8.230 nan 0.000 0.589 444 G N -1.070 107.787 108.800 0.095 0.000 2.442 444 G HA2 0.256 4.220 3.960 0.006 0.000 0.249 444 G HA3 0.256 4.220 3.960 0.006 0.000 0.249 444 G C 0.082 175.070 174.900 0.147 0.000 1.263 444 G CA 0.041 45.221 45.100 0.132 0.000 0.846 444 G HN 0.418 nan 8.290 nan 0.000 0.555 445 Y N 2.342 122.695 120.300 0.088 0.000 2.163 445 Y HA 0.060 4.614 4.550 0.006 0.000 0.288 445 Y C 1.629 177.574 175.900 0.076 0.000 1.112 445 Y CA 0.780 58.935 58.100 0.093 0.000 1.104 445 Y CB -0.001 38.556 38.460 0.162 0.000 1.016 445 Y HN 0.466 nan 8.280 nan 0.000 0.497 446 N N 0.908 119.730 118.700 0.202 0.000 2.453 446 N HA 0.367 5.111 4.740 0.006 0.000 0.253 446 N C -0.099 175.396 175.510 -0.024 0.000 1.252 446 N CA 1.319 54.401 53.050 0.054 0.000 0.917 446 N CB 1.000 39.563 38.487 0.126 0.000 1.117 446 N HN 0.374 nan 8.380 nan 0.000 0.442 447 I N 0.000 120.536 120.570 -0.057 0.000 2.984 447 I HA 0.000 4.174 4.170 0.006 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