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 2viy_1_A DATA FIRST_RESID 62 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PQVTVRANIA DATA SEQUENCE AITESDKFFI QGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcXXXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.662 176.600 0.104 0.000 1.382 62 E CA 0.000 56.450 56.400 0.084 0.000 0.976 62 E CB 0.000 29.755 29.700 0.092 0.000 0.812 63 M N 1.256 120.911 119.600 0.091 0.000 2.492 63 M HA 0.196 4.679 4.480 0.004 0.000 0.255 63 M C 0.521 176.862 176.300 0.069 0.000 1.139 63 M CA 0.203 55.562 55.300 0.098 0.000 1.096 63 M CB 0.954 33.618 32.600 0.107 0.000 1.360 63 M HN -0.098 nan 8.290 nan 0.000 0.480 64 V N 2.944 122.889 119.914 0.053 0.000 2.617 64 V HA -0.114 4.009 4.120 0.004 0.000 0.304 64 V C 0.258 176.356 176.094 0.005 0.000 1.040 64 V CA 0.728 63.047 62.300 0.032 0.000 1.149 64 V CB 0.091 31.927 31.823 0.020 0.000 0.914 64 V HN 0.548 nan 8.190 nan 0.000 0.487 65 D N 2.783 123.184 120.400 0.001 0.000 2.981 65 D HA -0.158 4.484 4.640 0.004 0.000 0.223 65 D C 0.839 177.105 176.300 -0.057 0.000 1.151 65 D CA 1.183 55.170 54.000 -0.023 0.000 0.827 65 D CB -1.061 39.719 40.800 -0.033 0.000 1.101 65 D HN 0.940 nan 8.370 nan 0.000 0.426 66 N N 0.220 118.899 118.700 -0.034 0.000 2.322 66 N HA 0.006 4.749 4.740 0.004 0.000 0.194 66 N C 0.386 175.877 175.510 -0.032 0.000 1.126 66 N CA 0.129 53.149 53.050 -0.050 0.000 0.845 66 N CB 0.175 38.682 38.487 0.034 0.000 0.976 66 N HN 0.339 nan 8.380 nan 0.000 0.475 67 L N 0.225 121.425 121.223 -0.038 0.000 2.334 67 L HA 0.574 4.916 4.340 0.004 0.000 0.273 67 L C 0.301 177.087 176.870 -0.140 0.000 1.013 67 L CA -0.886 53.914 54.840 -0.066 0.000 0.816 67 L CB 1.569 43.635 42.059 0.011 0.000 1.278 67 L HN -0.064 nan 8.230 nan 0.000 0.431 68 R N 0.806 121.063 120.500 -0.405 0.000 2.905 68 R HA 0.887 5.229 4.340 0.004 0.000 0.260 68 R C -0.550 175.300 176.300 -0.749 0.000 1.086 68 R CA -0.865 54.933 56.100 -0.503 0.000 0.978 68 R CB 2.120 32.121 30.300 -0.499 0.000 1.215 68 R HN 0.837 nan 8.270 nan 0.000 0.480 69 G N 0.237 108.763 108.800 -0.457 0.000 2.349 69 G HA2 0.315 4.278 3.960 0.004 0.000 0.294 69 G HA3 0.315 4.278 3.960 0.004 0.000 0.294 69 G C -1.713 173.104 174.900 -0.139 0.000 1.380 69 G CA -0.772 44.147 45.100 -0.302 0.000 0.811 69 G HN 0.216 nan 8.290 nan 0.000 0.519 70 K N 0.401 120.767 120.400 -0.057 0.000 2.207 70 K HA 0.611 4.933 4.320 0.004 0.000 0.255 70 K C 0.210 176.744 176.600 -0.110 0.000 0.941 70 K CA -0.592 55.659 56.287 -0.060 0.000 0.825 70 K CB 2.087 34.586 32.500 -0.000 0.000 1.119 70 K HN 0.537 nan 8.250 nan 0.000 0.430 71 S N 0.885 116.530 115.700 -0.091 0.000 2.593 71 S HA 0.071 4.544 4.470 0.004 0.000 0.300 71 S C 1.251 175.834 174.600 -0.029 0.000 1.267 71 S CA 1.512 59.674 58.200 -0.064 0.000 1.065 71 S CB -0.391 62.799 63.200 -0.016 0.000 0.807 71 S HN 0.885 nan 8.310 nan 0.000 0.499 72 G N 3.929 112.724 108.800 -0.008 0.000 2.184 72 G HA2 -0.257 3.706 3.960 0.004 0.000 0.264 72 G HA3 -0.257 3.706 3.960 0.004 0.000 0.264 72 G C 0.432 175.355 174.900 0.039 0.000 0.975 72 G CA 0.769 45.885 45.100 0.026 0.000 0.642 72 G HN 0.761 nan 8.290 nan 0.000 0.536 73 Q N -0.477 119.344 119.800 0.035 0.000 2.164 73 Q HA 0.468 4.810 4.340 0.004 0.000 0.226 73 Q C 0.973 177.110 176.000 0.229 0.000 0.813 73 Q CA 0.261 56.144 55.803 0.132 0.000 0.978 73 Q CB 1.625 30.430 28.738 0.113 0.000 1.149 73 Q HN 1.665 nan 8.270 nan 0.000 0.489 74 G N 0.784 109.616 108.800 0.054 0.000 2.629 74 G HA2 -0.202 3.761 3.960 0.004 0.000 0.686 74 G HA3 -0.202 3.761 3.960 0.004 0.000 0.686 74 G C -1.447 173.404 174.900 -0.081 0.000 1.232 74 G CA -1.004 44.102 45.100 0.010 0.000 0.803 74 G HN 0.110 nan 8.290 nan 0.000 0.638 75 Y N 0.158 120.429 120.300 -0.048 0.000 2.360 75 Y HA 0.699 5.251 4.550 0.004 0.000 0.337 75 Y C 0.645 176.498 175.900 -0.078 0.000 1.039 75 Y CA -0.305 57.740 58.100 -0.091 0.000 1.109 75 Y CB 1.829 40.230 38.460 -0.099 0.000 1.201 75 Y HN 0.806 nan 8.280 nan 0.000 0.458 76 Y N 0.134 120.476 120.300 0.070 0.000 2.545 76 Y HA 0.819 5.371 4.550 0.003 0.000 0.348 76 Y C -1.636 174.291 175.900 0.045 0.000 1.002 76 Y CA -1.723 56.385 58.100 0.014 0.000 1.039 76 Y CB 0.939 39.431 38.460 0.053 0.000 1.271 76 Y HN 0.432 nan 8.280 nan 0.000 0.467 77 V N 1.845 121.882 119.914 0.205 0.000 2.715 77 V HA 0.408 4.530 4.120 0.004 0.000 0.310 77 V C -0.656 175.554 176.094 0.193 0.000 1.054 77 V CA -0.855 61.528 62.300 0.138 0.000 0.928 77 V CB 1.795 33.641 31.823 0.038 0.000 1.007 77 V HN 0.986 nan 8.190 nan 0.000 0.437 78 E N 5.001 125.317 120.200 0.195 0.000 2.338 78 E HA 0.450 4.803 4.350 0.004 0.000 0.272 78 E C -0.788 175.865 176.600 0.089 0.000 1.029 78 E CA -0.165 56.338 56.400 0.172 0.000 0.872 78 E CB 0.819 30.649 29.700 0.217 0.000 1.015 78 E HN 0.668 nan 8.360 nan 0.000 0.417 79 M N 1.933 121.566 119.600 0.056 0.000 2.631 79 M HA 0.336 4.819 4.480 0.004 0.000 0.288 79 M C -0.561 175.753 176.300 0.023 0.000 1.260 79 M CA -0.959 54.346 55.300 0.008 0.000 0.842 79 M CB 2.434 35.009 32.600 -0.042 0.000 1.743 79 M HN 0.539 nan 8.290 nan 0.000 0.461 80 T N -0.810 113.754 114.554 0.016 0.000 2.887 80 T HA 0.841 5.194 4.350 0.004 0.000 0.288 80 T C -0.925 173.795 174.700 0.034 0.000 1.021 80 T CA -0.733 61.382 62.100 0.025 0.000 1.000 80 T CB 1.617 70.498 68.868 0.022 0.000 1.034 80 T HN 0.431 nan 8.240 nan 0.000 0.467 81 V N 1.585 121.510 119.914 0.018 0.000 2.789 81 V HA 0.889 5.011 4.120 0.004 0.000 0.311 81 V C 0.805 176.948 176.094 0.081 0.000 1.073 81 V CA 0.335 62.635 62.300 -0.001 0.000 0.921 81 V CB 1.005 32.680 31.823 -0.247 0.000 1.009 81 V HN 1.682 nan 8.190 nan 0.000 0.426 82 G N 2.986 111.870 108.800 0.139 0.000 2.710 82 G HA2 0.076 4.038 3.960 0.004 0.000 0.668 82 G HA3 0.076 4.038 3.960 0.004 0.000 0.668 82 G C -0.437 174.540 174.900 0.129 0.000 1.320 82 G CA -0.065 45.156 45.100 0.202 0.000 0.860 82 G HN 1.237 nan 8.290 nan 0.000 0.538 83 S N 1.511 117.283 115.700 0.119 0.000 2.733 83 S HA 0.764 5.237 4.470 0.004 0.000 0.294 83 S C -2.226 172.413 174.600 0.065 0.000 1.149 83 S CA -0.502 57.745 58.200 0.078 0.000 1.034 83 S CB 1.877 65.118 63.200 0.070 0.000 1.015 83 S HN 0.739 nan 8.310 nan 0.000 0.486 84 P HA 0.324 nan 4.420 nan 0.000 0.272 84 P C -2.917 174.413 177.300 0.050 0.000 1.240 84 P CA -1.637 61.487 63.100 0.040 0.000 0.791 84 P CB -0.675 31.040 31.700 0.025 0.000 0.978 85 P HA 0.130 nan 4.420 nan 0.000 0.267 85 P C -0.556 176.768 177.300 0.041 0.000 1.205 85 P CA 0.516 63.643 63.100 0.045 0.000 0.765 85 P CB 0.178 31.895 31.700 0.029 0.000 0.828 86 Q N 1.437 121.270 119.800 0.054 0.000 2.325 86 Q HA 0.321 4.664 4.340 0.004 0.000 0.262 86 Q C -0.257 175.760 176.000 0.029 0.000 0.968 86 Q CA -0.462 55.367 55.803 0.043 0.000 0.877 86 Q CB 0.994 29.782 28.738 0.083 0.000 1.253 86 Q HN 0.346 nan 8.270 nan 0.000 0.448 87 T N 3.753 118.318 114.554 0.019 0.000 2.832 87 T HA 0.467 4.819 4.350 0.004 0.000 0.296 87 T C -0.224 174.490 174.700 0.024 0.000 0.968 87 T CA -0.108 62.007 62.100 0.024 0.000 1.107 87 T CB 0.248 69.132 68.868 0.026 0.000 0.916 87 T HN 0.332 nan 8.240 nan 0.000 0.517 88 L N 3.218 124.461 121.223 0.035 0.000 2.434 88 L HA 0.453 4.795 4.340 0.004 0.000 0.260 88 L C -0.154 176.752 176.870 0.061 0.000 0.983 88 L CA -1.026 53.836 54.840 0.037 0.000 0.820 88 L CB 2.339 44.416 42.059 0.030 0.000 1.361 88 L HN 0.564 nan 8.230 nan 0.000 0.410 89 N N 2.400 121.126 118.700 0.043 0.000 2.455 89 N HA 0.530 5.273 4.740 0.004 0.000 0.280 89 N C -1.173 174.402 175.510 0.108 0.000 1.055 89 N CA -0.537 52.546 53.050 0.054 0.000 0.961 89 N CB 1.319 39.676 38.487 -0.217 0.000 1.121 89 N HN 0.239 nan 8.380 nan 0.000 0.476 90 I N 2.963 123.627 120.570 0.158 0.000 2.447 90 I HA 0.224 4.396 4.170 0.004 0.000 0.287 90 I C -0.102 176.037 176.117 0.037 0.000 1.023 90 I CA -0.661 60.705 61.300 0.110 0.000 1.083 90 I CB 1.531 39.588 38.000 0.095 0.000 1.245 90 I HN 0.483 nan 8.210 nan 0.000 0.434 91 L N 7.581 128.697 121.223 -0.178 0.000 2.455 91 L HA 0.236 4.579 4.340 0.004 0.000 0.272 91 L C 0.125 176.867 176.870 -0.214 0.000 1.174 91 L CA -0.336 54.285 54.840 -0.366 0.000 0.869 91 L CB 0.897 42.354 42.059 -1.002 0.000 1.130 91 L HN 0.503 nan 8.230 nan 0.000 0.474 92 V N 1.623 121.449 119.914 -0.147 0.000 2.385 92 V HA 0.411 4.533 4.120 0.004 0.000 0.269 92 V C -0.523 175.478 176.094 -0.156 0.000 1.043 92 V CA -0.531 61.674 62.300 -0.159 0.000 0.906 92 V CB 1.142 32.872 31.823 -0.155 0.000 0.995 92 V HN 0.780 nan 8.190 nan 0.000 0.467 93 D N 3.922 124.232 120.400 -0.151 0.000 2.440 93 D HA 0.314 4.957 4.640 0.004 0.000 0.252 93 D C 1.132 177.392 176.300 -0.067 0.000 1.180 93 D CA 0.190 54.130 54.000 -0.099 0.000 0.894 93 D CB 1.944 42.696 40.800 -0.080 0.000 1.111 93 D HN 0.797 nan 8.370 nan 0.000 0.544 94 T N -0.145 114.369 114.554 -0.066 0.000 3.148 94 T HA 0.143 4.496 4.350 0.004 0.000 0.253 94 T C 1.475 176.295 174.700 0.199 0.000 1.134 94 T CA 0.293 62.404 62.100 0.019 0.000 1.051 94 T CB 0.177 68.922 68.868 -0.205 0.000 0.959 94 T HN 0.292 nan 8.240 nan 0.000 0.525 95 G N 0.805 109.687 108.800 0.137 0.000 3.189 95 G HA2 0.448 4.411 3.960 0.004 0.000 0.225 95 G HA3 0.448 4.411 3.960 0.004 0.000 0.225 95 G C 0.292 175.305 174.900 0.187 0.000 1.159 95 G CA 0.120 45.341 45.100 0.202 0.000 0.763 95 G HN 0.781 nan 8.290 nan 0.000 0.549 96 S N -2.080 113.691 115.700 0.117 0.000 2.688 96 S HA 0.647 5.119 4.470 0.004 0.000 0.275 96 S C -0.076 174.557 174.600 0.055 0.000 1.175 96 S CA -0.172 58.086 58.200 0.098 0.000 0.818 96 S CB 1.693 65.054 63.200 0.269 0.000 1.157 96 S HN -0.054 nan 8.310 nan 0.000 0.482 97 S N 0.055 115.791 115.700 0.059 0.000 2.893 97 S HA 0.377 4.850 4.470 0.004 0.000 0.258 97 S C -0.575 174.105 174.600 0.134 0.000 1.034 97 S CA -0.433 57.805 58.200 0.063 0.000 1.167 97 S CB -0.293 62.914 63.200 0.013 0.000 1.137 97 S HN 0.682 nan 8.310 nan 0.000 0.650 98 N N 1.397 120.210 118.700 0.189 0.000 2.456 98 N HA 0.444 5.187 4.740 0.004 0.000 0.288 98 N C -1.200 174.513 175.510 0.339 0.000 1.059 98 N CA -0.375 52.836 53.050 0.269 0.000 0.946 98 N CB 0.905 39.589 38.487 0.328 0.000 1.150 98 N HN 0.292 nan 8.380 nan 0.000 0.479 99 F N 2.183 122.214 119.950 0.134 0.000 2.404 99 F HA 0.651 5.180 4.527 0.003 0.000 0.358 99 F C -0.357 175.455 175.800 0.021 0.000 1.120 99 F CA -0.643 57.390 58.000 0.055 0.000 1.144 99 F CB 0.364 39.391 39.000 0.045 0.000 1.133 99 F HN 0.450 nan 8.300 nan 0.000 0.495 100 A N 5.822 128.471 122.820 -0.285 0.000 2.486 100 A HA 0.743 5.066 4.320 0.004 0.000 0.300 100 A C -1.489 175.801 177.584 -0.491 0.000 1.048 100 A CA -0.519 51.194 52.037 -0.540 0.000 0.696 100 A CB 1.712 20.209 19.000 -0.838 0.000 1.278 100 A HN 1.014 nan 8.150 nan 0.000 0.405 101 V N -0.553 119.098 119.914 -0.438 0.000 2.925 101 V HA 0.914 5.036 4.120 0.004 0.000 0.311 101 V C 0.398 176.486 176.094 -0.011 0.000 1.104 101 V CA -0.257 61.934 62.300 -0.181 0.000 0.954 101 V CB 1.221 32.879 31.823 -0.275 0.000 1.022 101 V HN 1.805 nan 8.190 nan 0.000 0.427 102 G N 1.779 110.672 108.800 0.154 0.000 2.265 102 G HA2 0.502 4.465 3.960 0.004 0.000 0.240 102 G HA3 0.502 4.465 3.960 0.004 0.000 0.240 102 G C 0.538 175.512 174.900 0.123 0.000 1.270 102 G CA 0.234 45.402 45.100 0.113 0.000 0.901 102 G HN 2.039 nan 8.290 nan 0.000 0.507 103 A N 1.297 124.158 122.820 0.068 0.000 2.630 103 A HA 0.787 5.109 4.320 0.004 0.000 0.287 103 A C 0.627 178.142 177.584 -0.116 0.000 1.040 103 A CA 0.814 52.910 52.037 0.097 0.000 0.971 103 A CB 0.109 19.152 19.000 0.072 0.000 1.241 103 A HN 1.975 nan 8.150 nan 0.000 0.558 104 A N -0.117 122.461 122.820 -0.404 0.000 2.610 104 A HA 0.762 5.085 4.320 0.004 0.000 0.291 104 A C -3.332 173.708 177.584 -0.905 0.000 1.086 104 A CA -1.340 50.267 52.037 -0.716 0.000 0.677 104 A CB 0.426 19.251 19.000 -0.291 0.000 1.278 104 A HN 0.005 nan 8.150 nan 0.000 0.414 105 P HA 0.285 nan 4.420 nan 0.000 0.266 105 P C -0.820 176.366 177.300 -0.190 0.000 1.195 105 P CA 0.590 63.417 63.100 -0.455 0.000 0.768 105 P CB 0.218 31.775 31.700 -0.238 0.000 0.838 106 H N 2.738 121.668 119.070 -0.235 0.000 3.038 106 H HA 0.209 4.768 4.556 0.004 0.000 0.362 106 H C -2.159 173.048 175.328 -0.202 0.000 1.167 106 H CA -1.834 54.083 56.048 -0.218 0.000 1.197 106 H CB 2.122 31.731 29.762 -0.255 0.000 1.840 106 H HN 0.136 nan 8.280 nan 0.000 0.540 107 P HA -0.062 nan 4.420 nan 0.000 0.218 107 P C 0.838 178.171 177.300 0.055 0.000 1.146 107 P CA 1.371 64.277 63.100 -0.323 0.000 0.813 107 P CB 0.003 31.346 31.700 -0.595 0.000 0.778 108 F N -2.199 117.808 119.950 0.095 0.000 2.695 108 F HA 0.193 4.722 4.527 0.004 0.000 0.303 108 F C 0.899 176.521 175.800 -0.297 0.000 1.091 108 F CA -0.660 57.309 58.000 -0.052 0.000 1.300 108 F CB 0.307 39.316 39.000 0.014 0.000 1.071 108 F HN -0.229 nan 8.300 nan 0.000 0.578 109 L N 0.220 121.392 121.223 -0.086 0.000 2.275 109 L HA 0.229 4.572 4.340 0.004 0.000 0.288 109 L C 0.886 177.691 176.870 -0.108 0.000 1.046 109 L CA -0.294 54.385 54.840 -0.268 0.000 0.805 109 L CB 1.185 43.066 42.059 -0.297 0.000 1.193 109 L HN 0.179 nan 8.230 nan 0.000 0.426 110 H N 2.735 121.758 119.070 -0.080 0.000 2.470 110 H HA 0.052 4.610 4.556 0.004 0.000 0.289 110 H C 0.265 175.570 175.328 -0.038 0.000 1.033 110 H CA 0.344 56.361 56.048 -0.052 0.000 1.331 110 H CB 0.337 30.054 29.762 -0.075 0.000 1.414 110 H HN 0.510 nan 8.280 nan 0.000 0.545 111 R N -0.601 119.939 120.500 0.067 0.000 2.733 111 R HA 0.356 4.699 4.340 0.004 0.000 0.272 111 R C -1.934 174.392 176.300 0.044 0.000 1.029 111 R CA -1.062 55.030 56.100 -0.014 0.000 0.888 111 R CB 1.503 31.771 30.300 -0.053 0.000 1.251 111 R HN 0.095 nan 8.270 nan 0.000 0.464 112 Y N -2.413 117.866 120.300 -0.034 0.000 2.656 112 Y HA 0.471 5.024 4.550 0.005 0.000 0.334 112 Y C -1.600 174.332 175.900 0.052 0.000 1.179 112 Y CA -1.702 56.384 58.100 -0.024 0.000 1.050 112 Y CB 0.598 39.022 38.460 -0.061 0.000 1.308 112 Y HN 0.595 nan 8.280 nan 0.000 0.456 113 Y N 2.959 123.324 120.300 0.107 0.000 2.569 113 Y HA 0.287 4.839 4.550 0.003 0.000 0.332 113 Y C -0.475 175.455 175.900 0.050 0.000 1.120 113 Y CA -0.553 57.554 58.100 0.013 0.000 1.416 113 Y CB 0.720 39.166 38.460 -0.023 0.000 1.210 113 Y HN 0.689 nan 8.280 nan 0.000 0.528 114 Q N 7.407 127.130 119.800 -0.127 0.000 2.466 114 Q HA 0.269 4.611 4.340 0.004 0.000 0.242 114 Q C 0.878 176.588 176.000 -0.482 0.000 1.046 114 Q CA -0.446 55.208 55.803 -0.247 0.000 0.841 114 Q CB 1.030 29.673 28.738 -0.159 0.000 1.193 114 Q HN 0.809 nan 8.270 nan 0.000 0.508 115 R N 1.117 121.153 120.500 -0.774 0.000 2.120 115 R HA -0.182 4.160 4.340 0.004 0.000 0.234 115 R C 2.151 178.183 176.300 -0.447 0.000 1.123 115 R CA 1.332 56.874 56.100 -0.931 0.000 0.975 115 R CB 0.119 29.654 30.300 -1.275 0.000 0.866 115 R HN 0.607 nan 8.270 nan 0.000 0.446 116 Q N 1.017 120.647 119.800 -0.282 0.000 2.291 116 Q HA -0.145 4.197 4.340 0.004 0.000 0.206 116 Q C 1.552 177.504 176.000 -0.080 0.000 0.976 116 Q CA 1.437 57.160 55.803 -0.132 0.000 0.875 116 Q CB -0.107 28.577 28.738 -0.091 0.000 0.927 116 Q HN 0.433 nan 8.270 nan 0.000 0.450 117 L N 0.913 122.079 121.223 -0.095 0.000 2.567 117 L HA 0.192 4.535 4.340 0.004 0.000 0.225 117 L C 0.983 177.851 176.870 -0.002 0.000 1.119 117 L CA -0.103 54.712 54.840 -0.042 0.000 0.871 117 L CB 0.350 42.382 42.059 -0.047 0.000 1.036 117 L HN 0.011 nan 8.230 nan 0.000 0.459 118 S N -0.576 115.128 115.700 0.006 0.000 2.429 118 S HA 0.171 4.643 4.470 0.004 0.000 0.302 118 S C 1.199 175.867 174.600 0.113 0.000 1.115 118 S CA -0.457 57.795 58.200 0.087 0.000 1.095 118 S CB 1.280 64.581 63.200 0.170 0.000 0.987 118 S HN 0.298 nan 8.310 nan 0.000 0.474 119 S N 3.026 118.782 115.700 0.093 0.000 2.481 119 S HA -0.080 4.393 4.470 0.004 0.000 0.231 119 S C 1.419 176.078 174.600 0.100 0.000 0.996 119 S CA 1.071 59.321 58.200 0.084 0.000 0.942 119 S CB -0.656 62.578 63.200 0.056 0.000 0.768 119 S HN 0.840 nan 8.310 nan 0.000 0.520 120 T N -2.381 112.249 114.554 0.126 0.000 3.086 120 T HA 0.224 4.576 4.350 0.004 0.000 0.250 120 T C 0.276 175.064 174.700 0.147 0.000 1.074 120 T CA -0.560 61.608 62.100 0.113 0.000 0.988 120 T CB -0.680 68.249 68.868 0.102 0.000 0.988 120 T HN 0.435 nan 8.240 nan 0.000 0.530 121 Y N 3.141 123.492 120.300 0.084 0.000 2.511 121 Y HA 0.400 4.952 4.550 0.003 0.000 0.332 121 Y C 0.425 176.365 175.900 0.067 0.000 1.177 121 Y CA -1.071 57.089 58.100 0.100 0.000 1.422 121 Y CB 0.490 39.000 38.460 0.084 0.000 1.271 121 Y HN 0.016 nan 8.280 nan 0.000 0.550 122 R N 5.571 125.629 120.500 -0.737 0.000 2.476 122 R HA 0.186 4.529 4.340 0.004 0.000 0.305 122 R C -1.667 174.095 176.300 -0.896 0.000 0.965 122 R CA -0.726 54.992 56.100 -0.638 0.000 0.867 122 R CB 1.058 31.205 30.300 -0.255 0.000 1.176 122 R HN 0.867 nan 8.270 nan 0.000 0.447 123 D N 4.034 124.038 120.400 -0.660 0.000 2.351 123 D HA 0.083 4.725 4.640 0.004 0.000 0.251 123 D C 0.798 177.029 176.300 -0.115 0.000 1.137 123 D CA -0.142 53.693 54.000 -0.274 0.000 0.879 123 D CB 1.108 41.913 40.800 0.008 0.000 1.181 123 D HN 0.583 nan 8.370 nan 0.000 0.448 124 L N 3.463 124.665 121.223 -0.035 0.000 2.607 124 L HA 0.225 4.568 4.340 0.004 0.000 0.228 124 L C 0.829 177.712 176.870 0.022 0.000 1.123 124 L CA -0.156 54.682 54.840 -0.004 0.000 0.890 124 L CB -0.125 41.947 42.059 0.021 0.000 1.103 124 L HN 0.493 nan 8.230 nan 0.000 0.468 125 R N 0.789 121.311 120.500 0.037 0.000 3.336 125 R HA -0.197 4.145 4.340 0.004 0.000 0.260 125 R C -0.278 176.049 176.300 0.044 0.000 1.032 125 R CA 0.441 56.566 56.100 0.042 0.000 0.693 125 R CB -1.548 28.768 30.300 0.026 0.000 1.134 125 R HN 0.124 nan 8.270 nan 0.000 0.433 126 K N -0.097 120.338 120.400 0.059 0.000 2.565 126 K HA 0.443 4.765 4.320 0.004 0.000 0.251 126 K C -0.210 176.437 176.600 0.078 0.000 0.956 126 K CA 0.015 56.337 56.287 0.059 0.000 0.809 126 K CB 1.858 34.390 32.500 0.054 0.000 1.267 126 K HN 0.174 nan 8.250 nan 0.000 0.438 127 G N 1.333 110.176 108.800 0.072 0.000 2.537 127 G HA2 0.584 4.547 3.960 0.004 0.000 0.273 127 G HA3 0.584 4.547 3.960 0.004 0.000 0.273 127 G C -1.204 173.755 174.900 0.098 0.000 1.189 127 G CA -0.401 44.753 45.100 0.091 0.000 0.881 127 G HN 0.580 nan 8.290 nan 0.000 0.535 128 V N 0.497 120.490 119.914 0.132 0.000 3.012 128 V HA 0.716 4.839 4.120 0.004 0.000 0.307 128 V C -2.064 174.086 176.094 0.093 0.000 1.166 128 V CA -0.995 61.370 62.300 0.108 0.000 0.974 128 V CB 1.963 33.867 31.823 0.136 0.000 1.040 128 V HN 0.886 nan 8.190 nan 0.000 0.428 129 Y N 5.081 125.264 120.300 -0.194 0.000 2.391 129 Y HA 0.812 5.364 4.550 0.004 0.000 0.341 129 Y C -1.394 174.136 175.900 -0.616 0.000 0.965 129 Y CA -0.727 57.159 58.100 -0.356 0.000 1.067 129 Y CB 2.222 40.548 38.460 -0.222 0.000 1.199 129 Y HN 0.485 nan 8.280 nan 0.000 0.450 130 V N 8.861 127.725 119.914 -1.750 0.000 2.447 130 V HA 0.461 4.583 4.120 0.004 0.000 0.292 130 V C -2.549 172.432 176.094 -1.855 0.000 1.021 130 V CA -1.636 59.590 62.300 -1.789 0.000 0.850 130 V CB 1.870 32.494 31.823 -1.998 0.000 1.005 130 V HN 0.682 nan 8.190 nan 0.000 0.426 131 P HA 0.494 nan 4.420 nan 0.000 0.301 131 P C -1.543 175.345 177.300 -0.688 0.000 1.338 131 P CA -0.412 62.175 63.100 -0.856 0.000 0.834 131 P CB 1.165 32.592 31.700 -0.455 0.000 0.967 132 Y N 0.021 120.189 120.300 -0.220 0.000 2.545 132 Y HA 0.279 4.832 4.550 0.004 0.000 0.324 132 Y C 2.390 178.269 175.900 -0.036 0.000 1.220 132 Y CA -0.385 57.662 58.100 -0.089 0.000 1.290 132 Y CB -0.074 38.382 38.460 -0.007 0.000 1.355 132 Y HN 0.217 nan 8.280 nan 0.000 0.516 133 T N -0.482 114.178 114.554 0.176 0.000 2.665 133 T HA -0.247 4.105 4.350 0.004 0.000 0.268 133 T C 0.493 175.259 174.700 0.109 0.000 1.035 133 T CA 1.537 63.694 62.100 0.094 0.000 1.151 133 T CB -0.189 68.715 68.868 0.061 0.000 0.862 133 T HN 0.492 nan 8.240 nan 0.000 0.438 134 Q N 0.274 120.168 119.800 0.157 0.000 2.368 134 Q HA 0.471 4.813 4.340 0.004 0.000 0.263 134 Q C -0.125 176.029 176.000 0.256 0.000 1.009 134 Q CA -0.168 55.731 55.803 0.159 0.000 0.818 134 Q CB 0.857 29.667 28.738 0.121 0.000 1.239 134 Q HN 0.492 nan 8.270 nan 0.000 0.464 135 G N 2.871 111.810 108.800 0.232 0.000 2.746 135 G HA2 -0.180 3.783 3.960 0.004 0.000 0.685 135 G HA3 -0.180 3.783 3.960 0.004 0.000 0.685 135 G C -1.407 173.631 174.900 0.231 0.000 1.350 135 G CA -0.232 45.044 45.100 0.294 0.000 0.837 135 G HN 0.819 nan 8.290 nan 0.000 0.564 136 K N -1.059 119.420 120.400 0.132 0.000 2.597 136 K HA 0.735 5.058 4.320 0.004 0.000 0.282 136 K C -0.699 175.821 176.600 -0.134 0.000 0.975 136 K CA -0.938 55.226 56.287 -0.204 0.000 0.867 136 K CB 1.742 34.129 32.500 -0.188 0.000 1.465 136 K HN 1.660 nan 8.250 nan 0.000 0.417 137 W N 0.734 121.810 121.300 -0.372 0.000 3.075 137 W HA 0.529 5.192 4.660 0.005 0.000 0.334 137 W C -1.516 174.924 176.519 -0.133 0.000 1.243 137 W CA -0.724 56.476 57.345 -0.243 0.000 1.170 137 W CB 1.040 30.256 29.460 -0.406 0.000 1.452 137 W HN 0.883 nan 8.180 nan 0.000 0.572 138 E N 1.270 121.724 120.200 0.423 0.000 2.312 138 E HA 0.844 5.196 4.350 0.004 0.000 0.267 138 E C -0.587 176.278 176.600 0.442 0.000 0.894 138 E CA -0.869 55.763 56.400 0.387 0.000 0.773 138 E CB 2.728 32.585 29.700 0.261 0.000 1.241 138 E HN 0.763 nan 8.360 nan 0.000 0.432 139 G N 0.616 109.648 108.800 0.386 0.000 2.619 139 G HA2 0.375 4.338 3.960 0.004 0.000 0.305 139 G HA3 0.375 4.338 3.960 0.004 0.000 0.305 139 G C -1.700 173.322 174.900 0.203 0.000 1.330 139 G CA -0.754 44.505 45.100 0.265 0.000 0.789 139 G HN 0.535 nan 8.290 nan 0.000 0.487 140 E N -0.289 120.005 120.200 0.156 0.000 2.171 140 E HA 0.625 4.978 4.350 0.004 0.000 0.271 140 E C -0.553 176.148 176.600 0.168 0.000 0.916 140 E CA -0.607 55.881 56.400 0.147 0.000 0.774 140 E CB 1.362 31.139 29.700 0.128 0.000 1.128 140 E HN 0.418 nan 8.360 nan 0.000 0.403 141 L N 3.447 124.763 121.223 0.156 0.000 2.395 141 L HA 0.770 5.113 4.340 0.004 0.000 0.269 141 L C 0.772 177.735 176.870 0.155 0.000 1.133 141 L CA 0.047 54.978 54.840 0.152 0.000 0.812 141 L CB 1.244 43.376 42.059 0.121 0.000 1.125 141 L HN 0.754 nan 8.230 nan 0.000 0.452 142 G N 0.348 109.246 108.800 0.163 0.000 2.548 142 G HA2 0.600 4.562 3.960 0.004 0.000 0.301 142 G HA3 0.600 4.562 3.960 0.004 0.000 0.301 142 G C -1.291 173.665 174.900 0.092 0.000 1.349 142 G CA -0.090 45.060 45.100 0.084 0.000 0.792 142 G HN 0.572 nan 8.290 nan 0.000 0.481 143 T N -2.088 112.469 114.554 0.004 0.000 2.906 143 T HA 0.775 5.128 4.350 0.004 0.000 0.295 143 T C -1.451 173.323 174.700 0.123 0.000 1.075 143 T CA -0.589 61.560 62.100 0.082 0.000 1.005 143 T CB 2.948 71.840 68.868 0.040 0.000 1.136 143 T HN 0.702 nan 8.240 nan 0.000 0.498 144 D N -0.256 120.250 120.400 0.176 0.000 2.738 144 D HA 0.340 4.982 4.640 0.004 0.000 0.308 144 D C -1.094 175.305 176.300 0.164 0.000 1.311 144 D CA -0.655 53.468 54.000 0.204 0.000 0.799 144 D CB 1.565 42.567 40.800 0.337 0.000 1.332 144 D HN 0.691 nan 8.370 nan 0.000 0.441 145 L N 0.865 122.175 121.223 0.145 0.000 2.349 145 L HA 0.575 4.918 4.340 0.004 0.000 0.275 145 L C -0.187 176.760 176.870 0.129 0.000 1.115 145 L CA -0.659 54.250 54.840 0.115 0.000 0.820 145 L CB 1.270 43.380 42.059 0.086 0.000 1.135 145 L HN 0.093 nan 8.230 nan 0.000 0.445 146 V N 1.813 121.809 119.914 0.137 0.000 2.709 146 V HA 0.550 4.672 4.120 0.004 0.000 0.308 146 V C -0.378 175.784 176.094 0.113 0.000 1.062 146 V CA -0.438 61.950 62.300 0.147 0.000 0.901 146 V CB 2.177 34.147 31.823 0.244 0.000 1.003 146 V HN 0.849 nan 8.190 nan 0.000 0.425 147 S N 3.731 119.469 115.700 0.064 0.000 2.595 147 S HA 0.737 5.209 4.470 0.004 0.000 0.281 147 S C -0.831 173.776 174.600 0.011 0.000 1.117 147 S CA -0.579 57.647 58.200 0.043 0.000 0.873 147 S CB 2.010 65.223 63.200 0.022 0.000 1.108 147 S HN 0.559 nan 8.310 nan 0.000 0.477 148 I N 2.709 123.286 120.570 0.013 0.000 2.464 148 I HA 0.279 4.452 4.170 0.004 0.000 0.277 148 I C -2.087 174.018 176.117 -0.021 0.000 1.040 148 I CA -2.267 59.032 61.300 -0.002 0.000 1.153 148 I CB 1.801 39.812 38.000 0.018 0.000 1.274 148 I HN 0.374 nan 8.210 nan 0.000 0.469 149 P HA -0.176 nan 4.420 nan 0.000 0.216 149 P C 0.760 177.874 177.300 -0.310 0.000 1.153 149 P CA 1.577 64.547 63.100 -0.218 0.000 0.858 149 P CB 0.067 31.582 31.700 -0.309 0.000 0.789 150 H N -1.621 117.467 119.070 0.031 0.000 2.503 150 H HA 0.453 5.013 4.556 0.006 0.000 0.296 150 H C 1.094 176.444 175.328 0.038 0.000 1.097 150 H CA 0.106 56.174 56.048 0.034 0.000 1.055 150 H CB 0.028 29.811 29.762 0.034 0.000 1.580 150 H HN 0.112 nan 8.280 nan 0.000 0.546 151 G N 0.908 109.765 108.800 0.094 0.000 3.212 151 G HA2 0.355 4.317 3.960 0.004 0.000 0.188 151 G HA3 0.355 4.317 3.960 0.004 0.000 0.188 151 G C -2.608 172.330 174.900 0.065 0.000 1.254 151 G CA -1.533 43.620 45.100 0.088 0.000 0.957 151 G HN -0.083 nan 8.290 nan 0.000 0.596 152 P HA 0.131 nan 4.420 nan 0.000 0.267 152 P C -0.609 176.705 177.300 0.023 0.000 1.200 152 P CA 0.098 63.224 63.100 0.043 0.000 0.772 152 P CB 0.465 32.186 31.700 0.035 0.000 0.855 153 Q N 1.736 121.546 119.800 0.016 0.000 3.027 153 Q HA 0.239 4.581 4.340 0.004 0.000 0.260 153 Q C -0.043 175.956 176.000 -0.003 0.000 1.379 153 Q CA -0.076 55.730 55.803 0.004 0.000 1.038 153 Q CB -0.311 28.431 28.738 0.006 0.000 1.578 153 Q HN 0.297 nan 8.270 nan 0.000 0.571 154 V N -2.248 117.661 119.914 -0.008 0.000 3.130 154 V HA 0.798 4.920 4.120 0.004 0.000 0.310 154 V C -0.237 175.849 176.094 -0.013 0.000 1.158 154 V CA -0.838 61.449 62.300 -0.023 0.000 1.029 154 V CB 2.427 34.220 31.823 -0.049 0.000 1.057 154 V HN 0.179 nan 8.190 nan 0.000 0.436 155 T N 2.217 116.759 114.554 -0.021 0.000 2.841 155 T HA 0.736 5.088 4.350 0.004 0.000 0.285 155 T C -0.491 174.195 174.700 -0.022 0.000 0.991 155 T CA -0.341 61.757 62.100 -0.002 0.000 0.966 155 T CB 1.346 70.218 68.868 0.007 0.000 0.962 155 T HN 1.487 nan 8.240 nan 0.000 0.438 156 V N 1.476 121.384 119.914 -0.010 0.000 2.823 156 V HA 0.731 4.853 4.120 0.004 0.000 0.312 156 V C -0.305 175.795 176.094 0.011 0.000 1.072 156 V CA -1.492 60.779 62.300 -0.049 0.000 0.937 156 V CB 1.898 33.622 31.823 -0.165 0.000 1.013 156 V HN 0.833 nan 8.190 nan 0.000 0.430 157 R N 2.313 122.812 120.500 -0.001 0.000 2.265 157 R HA 0.785 5.128 4.340 0.004 0.000 0.314 157 R C -0.268 176.059 176.300 0.045 0.000 1.053 157 R CA 0.438 56.562 56.100 0.041 0.000 0.931 157 R CB 1.004 31.319 30.300 0.025 0.000 1.024 157 R HN 1.274 nan 8.270 nan 0.000 0.457 158 A N 3.965 126.861 122.820 0.127 0.000 2.556 158 A HA 0.412 4.734 4.320 0.004 0.000 0.294 158 A C -1.200 176.519 177.584 0.226 0.000 1.091 158 A CA -1.073 51.069 52.037 0.175 0.000 0.704 158 A CB 1.396 20.583 19.000 0.312 0.000 1.300 158 A HN 0.777 nan 8.150 nan 0.000 0.406 159 N N 0.355 119.189 118.700 0.223 0.000 2.492 159 N HA 0.411 5.153 4.740 0.004 0.000 0.260 159 N C -0.831 174.848 175.510 0.283 0.000 1.215 159 N CA 0.666 53.843 53.050 0.212 0.000 0.923 159 N CB 0.558 39.152 38.487 0.178 0.000 1.092 159 N HN 0.526 nan 8.380 nan 0.000 0.448 160 I N 0.607 121.282 120.570 0.175 0.000 2.569 160 I HA 0.326 4.499 4.170 0.004 0.000 0.290 160 I C -0.420 175.713 176.117 0.027 0.000 1.088 160 I CA -1.053 60.249 61.300 0.005 0.000 1.047 160 I CB 2.022 39.965 38.000 -0.095 0.000 1.237 160 I HN 0.358 nan 8.210 nan 0.000 0.421 161 A N 4.730 127.508 122.820 -0.070 0.000 2.252 161 A HA 0.773 5.095 4.320 0.004 0.000 0.309 161 A C 0.192 177.695 177.584 -0.135 0.000 1.285 161 A CA -0.439 51.587 52.037 -0.019 0.000 0.900 161 A CB 0.585 19.617 19.000 0.054 0.000 1.157 161 A HN 0.810 nan 8.150 nan 0.000 0.536 162 A N 4.021 126.855 122.820 0.023 0.000 2.343 162 A HA 0.531 4.853 4.320 0.004 0.000 0.305 162 A C 0.088 177.664 177.584 -0.014 0.000 1.308 162 A CA -0.296 51.768 52.037 0.045 0.000 0.949 162 A CB -0.476 18.587 19.000 0.105 0.000 1.148 162 A HN 0.769 nan 8.150 nan 0.000 0.545 163 I N 3.403 123.913 120.570 -0.099 0.000 2.517 163 I HA 0.059 4.232 4.170 0.004 0.000 0.285 163 I C 1.532 177.683 176.117 0.056 0.000 1.106 163 I CA 0.351 61.615 61.300 -0.059 0.000 1.402 163 I CB 1.066 38.981 38.000 -0.141 0.000 1.399 163 I HN 0.831 nan 8.210 nan 0.000 0.535 164 T N 0.943 115.554 114.554 0.095 0.000 2.990 164 T HA 0.218 4.571 4.350 0.004 0.000 0.250 164 T C 0.347 175.108 174.700 0.101 0.000 1.041 164 T CA -0.201 61.939 62.100 0.067 0.000 1.010 164 T CB 0.362 69.261 68.868 0.052 0.000 1.003 164 T HN 0.625 nan 8.240 nan 0.000 0.499 165 E N 0.766 121.064 120.200 0.164 0.000 2.352 165 E HA 0.545 4.897 4.350 0.004 0.000 0.280 165 E C -1.545 175.200 176.600 0.242 0.000 0.930 165 E CA -0.663 55.846 56.400 0.182 0.000 0.765 165 E CB 2.015 31.798 29.700 0.140 0.000 1.219 165 E HN 0.336 nan 8.360 nan 0.000 0.434 166 S N 2.323 118.175 115.700 0.253 0.000 2.596 166 S HA 0.583 5.055 4.470 0.004 0.000 0.270 166 S C -1.601 173.142 174.600 0.238 0.000 1.155 166 S CA -1.016 57.335 58.200 0.252 0.000 0.827 166 S CB 1.814 65.152 63.200 0.231 0.000 1.130 166 S HN 0.461 nan 8.310 nan 0.000 0.467 167 D N 0.266 120.798 120.400 0.220 0.000 2.602 167 D HA 0.395 5.038 4.640 0.004 0.000 0.245 167 D C -0.825 175.609 176.300 0.223 0.000 1.325 167 D CA -0.377 53.743 54.000 0.200 0.000 0.952 167 D CB 0.655 41.547 40.800 0.153 0.000 1.317 167 D HN 0.718 nan 8.370 nan 0.000 0.577 168 K N 2.138 122.681 120.400 0.237 0.000 3.069 168 K HA -0.252 4.071 4.320 0.004 0.000 0.267 168 K C 0.063 176.830 176.600 0.278 0.000 1.082 168 K CA 0.572 57.001 56.287 0.235 0.000 0.782 168 K CB -1.384 31.227 32.500 0.185 0.000 1.230 168 K HN 0.436 nan 8.250 nan 0.000 0.488 169 F N 0.347 120.345 119.950 0.080 0.000 2.387 169 F HA 0.267 4.796 4.527 0.004 0.000 0.278 169 F C 0.710 176.501 175.800 -0.015 0.000 1.010 169 F CA -0.009 57.998 58.000 0.010 0.000 1.236 169 F CB 0.177 39.102 39.000 -0.125 0.000 1.137 169 F HN -0.050 nan 8.300 nan 0.000 0.604 170 F N 2.104 121.966 119.950 -0.147 0.000 2.518 170 F HA 0.233 4.763 4.527 0.004 0.000 0.359 170 F C 0.142 175.810 175.800 -0.219 0.000 1.118 170 F CA 0.014 57.727 58.000 -0.478 0.000 1.287 170 F CB 0.207 38.925 39.000 -0.470 0.000 1.132 170 F HN -0.228 nan 8.300 nan 0.000 0.587 171 I N 2.291 122.648 120.570 -0.355 0.000 2.378 171 I HA 0.143 4.315 4.170 0.004 0.000 0.291 171 I C -0.190 175.588 176.117 -0.566 0.000 0.992 171 I CA -0.902 60.195 61.300 -0.339 0.000 1.154 171 I CB 1.715 39.526 38.000 -0.315 0.000 1.315 171 I HN 0.560 nan 8.210 nan 0.000 0.448 172 Q N 4.945 124.172 119.800 -0.956 0.000 2.239 172 Q HA 0.144 4.487 4.340 0.004 0.000 0.286 172 Q C 1.011 176.683 176.000 -0.547 0.000 1.102 172 Q CA 1.237 56.358 55.803 -1.138 0.000 0.936 172 Q CB 0.298 28.242 28.738 -1.324 0.000 1.127 172 Q HN 0.979 nan 8.270 nan 0.000 0.380 173 G N 2.639 111.183 108.800 -0.427 0.000 2.136 173 G HA2 -0.323 3.639 3.960 0.004 0.000 0.242 173 G HA3 -0.323 3.639 3.960 0.004 0.000 0.242 173 G C 0.606 175.369 174.900 -0.228 0.000 0.989 173 G CA 0.600 45.552 45.100 -0.246 0.000 0.682 173 G HN 0.876 nan 8.290 nan 0.000 0.522 174 S N -0.459 115.012 115.700 -0.381 0.000 2.446 174 S HA 0.070 4.543 4.470 0.004 0.000 0.225 174 S C 1.505 175.953 174.600 -0.254 0.000 1.016 174 S CA 1.201 59.195 58.200 -0.343 0.000 0.943 174 S CB -0.078 62.682 63.200 -0.733 0.000 0.786 174 S HN 1.038 nan 8.310 nan 0.000 0.508 175 N N 0.502 118.975 118.700 -0.377 0.000 2.979 175 N HA -0.093 4.650 4.740 0.004 0.000 0.234 175 N C -0.497 174.688 175.510 -0.541 0.000 0.938 175 N CA 1.454 54.316 53.050 -0.312 0.000 0.961 175 N CB -1.789 36.625 38.487 -0.121 0.000 1.089 175 N HN 0.874 nan 8.380 nan 0.000 0.576 176 W N 0.182 121.178 121.300 -0.506 0.000 2.639 176 W HA 0.697 5.359 4.660 0.003 0.000 0.347 176 W C 0.227 176.615 176.519 -0.219 0.000 1.067 176 W CA -0.518 56.569 57.345 -0.430 0.000 1.218 176 W CB 0.489 29.756 29.460 -0.321 0.000 1.393 176 W HN -0.171 nan 8.180 nan 0.000 0.557 177 E N 1.103 121.430 120.200 0.213 0.000 2.601 177 E HA 0.340 4.693 4.350 0.004 0.000 0.219 177 E C 0.539 177.347 176.600 0.348 0.000 0.964 177 E CA 0.034 56.495 56.400 0.102 0.000 1.050 177 E CB 1.492 31.176 29.700 -0.026 0.000 1.068 177 E HN 0.648 nan 8.360 nan 0.000 0.496 178 G N 0.105 109.183 108.800 0.464 0.000 2.606 178 G HA2 0.647 4.609 3.960 0.004 0.000 0.300 178 G HA3 0.647 4.609 3.960 0.004 0.000 0.300 178 G C -1.781 173.243 174.900 0.206 0.000 1.360 178 G CA -0.676 44.621 45.100 0.327 0.000 0.783 178 G HN 0.054 nan 8.290 nan 0.000 0.484 179 I N -0.506 120.153 120.570 0.148 0.000 2.656 179 I HA 0.624 4.796 4.170 0.004 0.000 0.292 179 I C -1.778 174.452 176.117 0.189 0.000 1.144 179 I CA -1.112 60.232 61.300 0.074 0.000 1.038 179 I CB 2.165 40.255 38.000 0.150 0.000 1.244 179 I HN 0.477 nan 8.210 nan 0.000 0.420 180 L N 7.758 129.021 121.223 0.066 0.000 2.301 180 L HA 0.648 4.991 4.340 0.004 0.000 0.278 180 L C 0.058 176.926 176.870 -0.003 0.000 1.022 180 L CA -0.043 54.809 54.840 0.021 0.000 0.854 180 L CB 0.992 42.912 42.059 -0.231 0.000 1.226 180 L HN 0.642 nan 8.230 nan 0.000 0.429 181 G N 5.281 114.142 108.800 0.102 0.000 2.372 181 G HA2 0.354 4.317 3.960 0.004 0.000 0.286 181 G HA3 0.354 4.317 3.960 0.004 0.000 0.286 181 G C 0.442 175.361 174.900 0.031 0.000 1.153 181 G CA -0.356 44.792 45.100 0.081 0.000 0.985 181 G HN 0.735 nan 8.290 nan 0.000 0.429 182 L N 1.996 123.195 121.223 -0.040 0.000 2.607 182 L HA 0.266 4.608 4.340 0.004 0.000 0.228 182 L C 1.833 178.706 176.870 0.004 0.000 1.123 182 L CA -0.168 54.615 54.840 -0.096 0.000 0.890 182 L CB -0.043 41.776 42.059 -0.400 0.000 1.103 182 L HN 0.586 nan 8.230 nan 0.000 0.468 183 A N -0.889 121.909 122.820 -0.037 0.000 2.275 183 A HA 0.440 4.763 4.320 0.004 0.000 0.282 183 A C -0.666 176.720 177.584 -0.329 0.000 1.275 183 A CA -0.156 51.687 52.037 -0.325 0.000 0.842 183 A CB 0.078 18.948 19.000 -0.217 0.000 1.280 183 A HN 0.089 nan 8.150 nan 0.000 0.508 184 Y N -1.839 118.358 120.300 -0.171 0.000 2.374 184 Y HA 0.431 4.983 4.550 0.004 0.000 0.322 184 Y C 1.654 177.544 175.900 -0.016 0.000 1.275 184 Y CA 0.190 58.255 58.100 -0.057 0.000 1.307 184 Y CB 0.995 39.425 38.460 -0.049 0.000 1.282 184 Y HN 0.659 nan 8.280 nan 0.000 0.509 185 A N 0.470 123.415 122.820 0.209 0.000 2.024 185 A HA -0.232 4.090 4.320 0.004 0.000 0.220 185 A C 1.943 179.584 177.584 0.094 0.000 1.164 185 A CA 1.951 54.062 52.037 0.123 0.000 0.643 185 A CB -0.752 18.315 19.000 0.112 0.000 0.806 185 A HN 0.960 nan 8.150 nan 0.000 0.451 186 E N -0.024 120.248 120.200 0.120 0.000 2.209 186 E HA -0.176 4.177 4.350 0.004 0.000 0.196 186 E C 1.435 178.090 176.600 0.091 0.000 0.993 186 E CA 1.461 57.924 56.400 0.105 0.000 0.819 186 E CB -0.233 29.553 29.700 0.144 0.000 0.745 186 E HN 0.857 nan 8.360 nan 0.000 0.477 187 I N -2.889 117.696 120.570 0.025 0.000 3.941 187 I HA 0.413 4.586 4.170 0.004 0.000 0.335 187 I C 0.436 176.511 176.117 -0.071 0.000 1.402 187 I CA -0.665 60.588 61.300 -0.079 0.000 1.112 187 I CB 0.496 38.274 38.000 -0.371 0.000 1.043 187 I HN -0.119 nan 8.210 nan 0.000 0.395 188 A N 2.020 124.833 122.820 -0.012 0.000 2.445 188 A HA 0.543 4.865 4.320 0.004 0.000 0.242 188 A C 0.152 177.727 177.584 -0.015 0.000 1.075 188 A CA -0.187 51.853 52.037 0.005 0.000 0.777 188 A CB 0.359 19.388 19.000 0.048 0.000 1.013 188 A HN 0.375 nan 8.150 nan 0.000 0.493 189 R N 1.679 122.160 120.500 -0.033 0.000 2.604 189 R HA 0.373 4.716 4.340 0.004 0.000 0.287 189 R C -2.256 174.047 176.300 0.005 0.000 0.970 189 R CA -2.215 53.855 56.100 -0.049 0.000 0.946 189 R CB 0.660 30.867 30.300 -0.155 0.000 1.127 189 R HN 0.412 nan 8.270 nan 0.000 0.473 190 P HA -0.091 nan 4.420 nan 0.000 0.221 190 P C -0.494 176.810 177.300 0.008 0.000 1.150 190 P CA 1.241 64.345 63.100 0.007 0.000 0.800 190 P CB 0.354 32.068 31.700 0.023 0.000 0.787 191 D N -3.351 117.060 120.400 0.018 0.000 2.768 191 D HA 0.051 4.693 4.640 0.004 0.000 0.327 191 D C -0.358 175.961 176.300 0.031 0.000 1.302 191 D CA -0.627 53.385 54.000 0.021 0.000 0.897 191 D CB -0.517 40.296 40.800 0.021 0.000 1.420 191 D HN -0.229 nan 8.370 nan 0.000 0.494 192 D N -1.040 119.379 120.400 0.033 0.000 2.363 192 D HA -0.052 4.590 4.640 0.004 0.000 0.226 192 D C 1.160 177.486 176.300 0.044 0.000 1.020 192 D CA 0.817 54.842 54.000 0.042 0.000 0.892 192 D CB -0.428 40.396 40.800 0.040 0.000 0.900 192 D HN 0.279 nan 8.370 nan 0.000 0.531 193 S N -0.657 115.066 115.700 0.039 0.000 2.562 193 S HA 0.024 4.497 4.470 0.004 0.000 0.221 193 S C 0.787 175.416 174.600 0.047 0.000 0.975 193 S CA -0.608 57.615 58.200 0.038 0.000 0.918 193 S CB -0.420 62.798 63.200 0.030 0.000 0.772 193 S HN 0.203 nan 8.310 nan 0.000 0.531 194 L N 3.357 124.613 121.223 0.056 0.000 2.385 194 L HA 0.370 4.713 4.340 0.004 0.000 0.285 194 L C 0.192 177.112 176.870 0.083 0.000 1.125 194 L CA -0.213 54.670 54.840 0.071 0.000 0.890 194 L CB 0.071 42.178 42.059 0.081 0.000 1.251 194 L HN 0.275 nan 8.230 nan 0.000 0.445 195 E N 6.469 126.715 120.200 0.077 0.000 2.480 195 E HA 0.095 4.448 4.350 0.004 0.000 0.258 195 E C -2.154 174.509 176.600 0.105 0.000 0.984 195 E CA -1.385 55.062 56.400 0.078 0.000 0.930 195 E CB 0.586 30.318 29.700 0.052 0.000 0.936 195 E HN 0.426 nan 8.360 nan 0.000 0.466 196 P HA -0.024 nan 4.420 nan 0.000 0.272 196 P C -0.060 177.330 177.300 0.149 0.000 1.230 196 P CA -0.190 63.003 63.100 0.154 0.000 0.788 196 P CB 0.385 32.167 31.700 0.137 0.000 0.949 197 F N 1.628 121.607 119.950 0.048 0.000 2.091 197 F HA -0.230 4.298 4.527 0.003 0.000 0.299 197 F C 1.954 177.734 175.800 -0.034 0.000 1.103 197 F CA 1.563 59.539 58.000 -0.039 0.000 1.228 197 F CB -0.663 38.214 39.000 -0.206 0.000 0.984 197 F HN 0.204 nan 8.300 nan 0.000 0.477 198 F N 1.298 121.200 119.950 -0.079 0.000 2.234 198 F HA -0.123 4.408 4.527 0.006 0.000 0.299 198 F C 1.952 177.654 175.800 -0.163 0.000 1.087 198 F CA 2.023 59.927 58.000 -0.160 0.000 1.340 198 F CB -0.659 38.333 39.000 -0.013 0.000 1.031 198 F HN 0.005 nan 8.300 nan 0.000 0.500 199 D N -0.870 119.558 120.400 0.048 0.000 2.117 199 D HA -0.180 4.462 4.640 0.004 0.000 0.197 199 D C 2.368 178.584 176.300 -0.139 0.000 0.987 199 D CA 1.737 55.743 54.000 0.009 0.000 0.829 199 D CB -0.215 40.631 40.800 0.077 0.000 0.961 199 D HN 0.151 nan 8.370 nan 0.000 0.460 200 S N 0.132 115.704 115.700 -0.214 0.000 2.368 200 S HA -0.119 4.354 4.470 0.004 0.000 0.225 200 S C 1.759 176.130 174.600 -0.382 0.000 1.030 200 S CA 0.334 58.381 58.200 -0.255 0.000 0.999 200 S CB -0.260 62.792 63.200 -0.246 0.000 0.844 200 S HN 0.177 nan 8.310 nan 0.000 0.459 201 L N 1.964 122.805 121.223 -0.637 0.000 2.012 201 L HA -0.058 4.285 4.340 0.004 0.000 0.210 201 L C 2.189 178.783 176.870 -0.460 0.000 1.073 201 L CA 1.716 56.152 54.840 -0.673 0.000 0.748 201 L CB -0.777 40.697 42.059 -0.975 0.000 0.891 201 L HN 0.139 nan 8.230 nan 0.000 0.431 202 V N -0.383 119.263 119.914 -0.447 0.000 2.358 202 V HA -0.260 3.863 4.120 0.004 0.000 0.246 202 V C 2.591 178.596 176.094 -0.148 0.000 1.047 202 V CA 1.893 64.038 62.300 -0.258 0.000 1.035 202 V CB -0.657 31.073 31.823 -0.154 0.000 0.658 202 V HN 0.449 nan 8.190 nan 0.000 0.452 203 K N -0.311 120.006 120.400 -0.139 0.000 2.097 203 K HA -0.177 4.146 4.320 0.004 0.000 0.206 203 K C 2.112 178.647 176.600 -0.109 0.000 1.049 203 K CA 1.454 57.688 56.287 -0.090 0.000 0.933 203 K CB -0.111 32.345 32.500 -0.073 0.000 0.717 203 K HN 0.540 nan 8.250 nan 0.000 0.442 204 Q N -0.130 119.577 119.800 -0.155 0.000 2.384 204 Q HA 0.001 4.343 4.340 0.004 0.000 0.207 204 Q C 0.632 176.515 176.000 -0.195 0.000 0.904 204 Q CA 0.573 56.283 55.803 -0.155 0.000 0.933 204 Q CB 0.918 29.565 28.738 -0.152 0.000 1.077 204 Q HN 0.312 nan 8.270 nan 0.000 0.522 205 T N -4.157 110.269 114.554 -0.213 0.000 2.773 205 T HA 0.276 4.629 4.350 0.004 0.000 0.278 205 T C 0.066 174.637 174.700 -0.214 0.000 1.011 205 T CA -0.738 61.211 62.100 -0.253 0.000 1.014 205 T CB 0.869 69.627 68.868 -0.183 0.000 1.293 205 T HN 0.087 nan 8.240 nan 0.000 0.554 206 H N -1.068 117.973 119.070 -0.049 0.000 2.517 206 H HA 0.433 4.991 4.556 0.004 0.000 0.282 206 H C 0.231 175.545 175.328 -0.025 0.000 1.023 206 H CA -0.522 55.508 56.048 -0.030 0.000 1.169 206 H CB 0.222 29.975 29.762 -0.014 0.000 1.454 206 H HN 0.206 nan 8.280 nan 0.000 0.556 207 V N 3.433 123.369 119.914 0.037 0.000 2.540 207 V HA -0.017 4.106 4.120 0.004 0.000 0.297 207 V C -1.773 174.348 176.094 0.045 0.000 1.024 207 V CA -1.296 61.016 62.300 0.020 0.000 1.105 207 V CB 0.457 32.239 31.823 -0.069 0.000 0.938 207 V HN 0.197 nan 8.190 nan 0.000 0.482 208 P HA 0.038 nan 4.420 nan 0.000 0.267 208 P C -0.083 177.331 177.300 0.190 0.000 1.200 208 P CA -0.195 62.977 63.100 0.119 0.000 0.772 208 P CB 0.281 32.051 31.700 0.117 0.000 0.855 209 N N 2.946 121.767 118.700 0.202 0.000 3.103 209 N HA 0.201 4.944 4.740 0.004 0.000 0.305 209 N C -0.935 174.783 175.510 0.347 0.000 1.232 209 N CA 0.249 53.496 53.050 0.328 0.000 1.190 209 N CB -1.171 37.462 38.487 0.244 0.000 1.461 209 N HN 0.354 nan 8.380 nan 0.000 0.538 210 L N 1.619 123.096 121.223 0.424 0.000 2.672 210 L HA 0.560 4.903 4.340 0.004 0.000 0.256 210 L C -1.852 175.197 176.870 0.298 0.000 0.946 210 L CA -0.902 54.058 54.840 0.200 0.000 0.889 210 L CB 0.982 43.103 42.059 0.104 0.000 1.441 210 L HN 0.149 nan 8.230 nan 0.000 0.418 211 F N 1.284 121.220 119.950 -0.023 0.000 2.662 211 F HA 0.916 5.446 4.527 0.004 0.000 0.312 211 F C -1.049 174.721 175.800 -0.051 0.000 1.113 211 F CA -0.423 57.560 58.000 -0.027 0.000 0.951 211 F CB 1.739 40.647 39.000 -0.154 0.000 1.344 211 F HN 0.480 nan 8.300 nan 0.000 0.462 212 S N 1.668 117.444 115.700 0.126 0.000 2.569 212 S HA 0.857 5.329 4.470 0.004 0.000 0.280 212 S C -1.602 173.025 174.600 0.044 0.000 1.111 212 S CA -0.854 57.276 58.200 -0.117 0.000 0.887 212 S CB 1.947 64.900 63.200 -0.413 0.000 1.095 212 S HN 0.873 nan 8.310 nan 0.000 0.476 213 L N 1.727 122.915 121.223 -0.059 0.000 2.381 213 L HA 0.553 4.896 4.340 0.004 0.000 0.274 213 L C -0.479 176.416 176.870 0.041 0.000 0.988 213 L CA -0.394 54.468 54.840 0.037 0.000 0.824 213 L CB 2.076 44.172 42.059 0.062 0.000 1.263 213 L HN 0.787 nan 8.230 nan 0.000 0.410 214 Q N 5.028 124.911 119.800 0.138 0.000 2.413 214 Q HA 0.482 4.824 4.340 0.004 0.000 0.258 214 Q C -1.641 174.340 176.000 -0.032 0.000 1.037 214 Q CA -0.551 55.347 55.803 0.159 0.000 0.764 214 Q CB 1.164 30.046 28.738 0.240 0.000 1.217 214 Q HN 0.619 nan 8.270 nan 0.000 0.490 215 L N 3.576 124.713 121.223 -0.143 0.000 2.275 215 L HA 0.518 4.861 4.340 0.004 0.000 0.288 215 L C -0.294 176.493 176.870 -0.138 0.000 1.046 215 L CA -0.717 53.875 54.840 -0.413 0.000 0.805 215 L CB 1.109 42.725 42.059 -0.739 0.000 1.193 215 L HN 0.676 nan 8.230 nan 0.000 0.426 231 V N 0.034 119.902 119.914 -0.077 0.000 3.113 231 V HA 1.113 5.236 4.120 0.004 0.000 0.316 231 V C 0.456 176.533 176.094 -0.030 0.000 1.125 231 V CA 0.025 62.296 62.300 -0.049 0.000 1.026 231 V CB 1.247 33.009 31.823 -0.103 0.000 1.080 231 V HN 1.643 nan 8.190 nan 0.000 0.444 232 G N -1.446 107.405 108.800 0.084 0.000 2.870 232 G HA2 0.959 4.921 3.960 0.004 0.000 0.299 232 G HA3 0.959 4.921 3.960 0.004 0.000 0.299 232 G C -0.322 174.676 174.900 0.164 0.000 1.324 232 G CA -0.148 45.001 45.100 0.082 0.000 0.808 232 G HN 1.955 nan 8.290 nan 0.000 0.535 233 G N -1.735 107.108 108.800 0.072 0.000 2.344 233 G HA2 0.541 4.503 3.960 0.004 0.000 0.282 233 G HA3 0.541 4.503 3.960 0.004 0.000 0.282 233 G C -1.370 173.542 174.900 0.020 0.000 1.281 233 G CA 0.326 45.447 45.100 0.035 0.000 0.877 233 G HN 1.376 nan 8.290 nan 0.000 0.494 234 S N -0.275 115.442 115.700 0.028 0.000 2.571 234 S HA 0.648 5.120 4.470 0.004 0.000 0.284 234 S C -0.523 174.123 174.600 0.076 0.000 1.128 234 S CA -0.466 57.768 58.200 0.056 0.000 0.970 234 S CB 1.649 64.897 63.200 0.081 0.000 1.039 234 S HN 0.847 nan 8.310 nan 0.000 0.485 235 M N 4.872 124.513 119.600 0.068 0.000 2.072 235 M HA 0.497 4.980 4.480 0.004 0.000 0.331 235 M C -1.672 174.706 176.300 0.130 0.000 1.004 235 M CA -0.652 54.699 55.300 0.086 0.000 0.952 235 M CB 0.184 32.794 32.600 0.017 0.000 1.511 235 M HN 0.436 nan 8.290 nan 0.000 0.422 236 I N 6.993 127.675 120.570 0.186 0.000 2.297 236 I HA 0.305 4.477 4.170 0.004 0.000 0.291 236 I C -0.117 176.141 176.117 0.234 0.000 1.033 236 I CA -0.417 61.002 61.300 0.198 0.000 1.253 236 I CB 0.383 38.522 38.000 0.232 0.000 1.396 236 I HN 0.745 nan 8.210 nan 0.000 0.476 237 I N 5.365 126.068 120.570 0.222 0.000 2.325 237 I HA 0.353 4.526 4.170 0.004 0.000 0.291 237 I C 1.186 177.458 176.117 0.257 0.000 1.019 237 I CA 0.068 61.546 61.300 0.296 0.000 1.302 237 I CB 1.271 39.424 38.000 0.254 0.000 1.401 237 I HN 0.874 nan 8.210 nan 0.000 0.485 238 G N 4.134 113.126 108.800 0.321 0.000 2.157 238 G HA2 -0.115 3.847 3.960 0.004 0.000 0.239 238 G HA3 -0.115 3.847 3.960 0.004 0.000 0.239 238 G C 0.216 175.225 174.900 0.181 0.000 0.982 238 G CA -0.174 45.067 45.100 0.235 0.000 0.650 238 G HN 1.150 nan 8.290 nan 0.000 0.527 239 G N -1.286 107.623 108.800 0.182 0.000 2.488 239 G HA2 0.623 4.585 3.960 0.004 0.000 0.301 239 G HA3 0.623 4.585 3.960 0.004 0.000 0.301 239 G C -1.551 173.447 174.900 0.163 0.000 1.339 239 G CA -0.479 44.713 45.100 0.154 0.000 0.803 239 G HN 0.754 nan 8.290 nan 0.000 0.482 240 I N 0.872 121.545 120.570 0.172 0.000 2.466 240 I HA 0.322 4.495 4.170 0.004 0.000 0.289 240 I C -1.359 174.886 176.117 0.214 0.000 1.026 240 I CA -0.666 60.764 61.300 0.217 0.000 1.078 240 I CB 2.290 40.365 38.000 0.124 0.000 1.249 240 I HN 0.330 nan 8.210 nan 0.000 0.429 241 D N 5.379 125.912 120.400 0.222 0.000 2.427 241 D HA 0.192 4.835 4.640 0.004 0.000 0.226 241 D C 0.989 177.276 176.300 -0.021 0.000 1.076 241 D CA -0.169 53.895 54.000 0.107 0.000 0.849 241 D CB 0.771 41.609 40.800 0.063 0.000 1.052 241 D HN 0.512 nan 8.370 nan 0.000 0.515 242 H N 1.566 120.619 119.070 -0.028 0.000 2.521 242 H HA -0.091 4.467 4.556 0.004 0.000 0.286 242 H C 1.740 176.823 175.328 -0.409 0.000 1.034 242 H CA 1.073 56.955 56.048 -0.276 0.000 1.278 242 H CB 0.443 30.069 29.762 -0.228 0.000 1.386 242 H HN 0.381 nan 8.280 nan 0.000 0.567 243 S N 0.552 116.175 115.700 -0.129 0.000 2.515 243 S HA 0.003 4.475 4.470 0.004 0.000 0.231 243 S C 1.826 176.314 174.600 -0.187 0.000 0.987 243 S CA 0.213 58.327 58.200 -0.144 0.000 0.936 243 S CB -0.344 62.811 63.200 -0.074 0.000 0.766 243 S HN 0.308 nan 8.310 nan 0.000 0.528 244 L N 0.104 121.160 121.223 -0.279 0.000 2.585 244 L HA 0.348 4.691 4.340 0.004 0.000 0.226 244 L C 0.414 177.136 176.870 -0.247 0.000 1.113 244 L CA -0.221 54.427 54.840 -0.319 0.000 0.876 244 L CB -0.214 41.506 42.059 -0.565 0.000 1.072 244 L HN 0.570 nan 8.230 nan 0.000 0.468 245 Y N -2.023 118.065 120.300 -0.353 0.000 2.644 245 Y HA 0.703 5.255 4.550 0.004 0.000 0.338 245 Y C -0.347 175.488 175.900 -0.108 0.000 1.119 245 Y CA -1.443 56.543 58.100 -0.190 0.000 1.060 245 Y CB 1.005 39.386 38.460 -0.132 0.000 1.294 245 Y HN -0.099 nan 8.280 nan 0.000 0.472 246 T N -1.084 113.503 114.554 0.053 0.000 2.916 246 T HA 0.775 5.127 4.350 0.004 0.000 0.292 246 T C 0.375 175.153 174.700 0.130 0.000 1.055 246 T CA -0.273 61.808 62.100 -0.033 0.000 1.009 246 T CB 1.083 69.903 68.868 -0.079 0.000 1.118 246 T HN 2.259 nan 8.240 nan 0.000 0.497 247 G N 1.552 110.395 108.800 0.071 0.000 2.601 247 G HA2 -0.089 3.873 3.960 0.004 0.000 0.252 247 G HA3 -0.089 3.873 3.960 0.004 0.000 0.252 247 G C -0.175 174.843 174.900 0.197 0.000 1.294 247 G CA -0.243 44.928 45.100 0.117 0.000 0.912 247 G HN 1.299 nan 8.290 nan 0.000 0.574 248 S N -0.512 115.278 115.700 0.150 0.000 2.616 248 S HA 0.636 5.108 4.470 0.004 0.000 0.277 248 S C 0.412 174.978 174.600 -0.057 0.000 1.234 248 S CA -0.553 57.663 58.200 0.028 0.000 1.028 248 S CB 1.475 64.593 63.200 -0.137 0.000 0.988 248 S HN 0.637 nan 8.310 nan 0.000 0.522 249 L N 2.232 123.305 121.223 -0.250 0.000 2.290 249 L HA 0.348 4.691 4.340 0.004 0.000 0.284 249 L C -1.056 175.414 176.870 -0.667 0.000 1.078 249 L CA -0.228 54.322 54.840 -0.483 0.000 0.815 249 L CB 0.448 42.142 42.059 -0.607 0.000 1.162 249 L HN 0.652 nan 8.230 nan 0.000 0.435 250 W N 2.989 123.873 121.300 -0.693 0.000 2.520 250 W HA 0.447 5.109 4.660 0.004 0.000 0.323 250 W C -0.648 175.259 176.519 -1.019 0.000 1.062 250 W CA -0.214 56.579 57.345 -0.921 0.000 1.215 250 W CB 1.045 29.624 29.460 -1.469 0.000 1.340 250 W HN 0.225 nan 8.180 nan 0.000 0.516 251 Y N 1.493 121.628 120.300 -0.275 0.000 2.377 251 Y HA 0.525 5.077 4.550 0.004 0.000 0.339 251 Y C 0.525 176.580 175.900 0.259 0.000 1.011 251 Y CA -0.773 57.308 58.100 -0.031 0.000 1.093 251 Y CB 2.218 40.644 38.460 -0.056 0.000 1.201 251 Y HN 0.158 nan 8.280 nan 0.000 0.455 252 T N 4.694 119.563 114.554 0.524 0.000 2.863 252 T HA 0.509 4.861 4.350 0.004 0.000 0.285 252 T C -2.904 171.974 174.700 0.297 0.000 1.009 252 T CA -2.686 59.696 62.100 0.470 0.000 0.989 252 T CB 1.169 70.304 68.868 0.444 0.000 1.004 252 T HN 0.228 nan 8.240 nan 0.000 0.455 253 P HA 0.298 nan 4.420 nan 0.000 0.271 253 P C -0.488 176.920 177.300 0.180 0.000 1.216 253 P CA -0.244 62.960 63.100 0.172 0.000 0.776 253 P CB 0.292 32.075 31.700 0.138 0.000 0.881 254 I N 3.426 124.103 120.570 0.180 0.000 2.421 254 I HA 0.119 4.291 4.170 0.004 0.000 0.291 254 I C 1.936 178.155 176.117 0.169 0.000 1.089 254 I CA 0.083 61.513 61.300 0.216 0.000 1.354 254 I CB 0.510 38.670 38.000 0.267 0.000 1.413 254 I HN 0.416 nan 8.210 nan 0.000 0.513 255 R N 6.210 126.821 120.500 0.185 0.000 2.092 255 R HA 0.045 4.387 4.340 0.004 0.000 0.231 255 R C 0.758 177.126 176.300 0.114 0.000 1.119 255 R CA 1.211 57.399 56.100 0.146 0.000 0.970 255 R CB 0.257 30.658 30.300 0.168 0.000 0.864 255 R HN 0.640 nan 8.270 nan 0.000 0.440 256 R N 0.039 120.639 120.500 0.168 0.000 2.566 256 R HA 0.121 4.463 4.340 0.004 0.000 0.271 256 R C -1.533 174.862 176.300 0.157 0.000 1.071 256 R CA -0.512 55.636 56.100 0.080 0.000 0.915 256 R CB 1.590 31.867 30.300 -0.037 0.000 1.228 256 R HN 0.121 nan 8.270 nan 0.000 0.449 257 E N 4.986 125.115 120.200 -0.118 0.000 1.856 257 E HA 0.081 4.434 4.350 0.004 0.000 0.263 257 E C -0.208 176.315 176.600 -0.130 0.000 1.137 257 E CA -0.034 56.044 56.400 -0.537 0.000 1.007 257 E CB 0.250 29.308 29.700 -1.070 0.000 1.117 257 E HN 0.498 nan 8.360 nan 0.000 0.438 258 W N 1.548 122.802 121.300 -0.076 0.000 4.714 258 W HA 0.182 4.844 4.660 0.004 0.000 0.177 258 W C -0.135 176.380 176.519 -0.008 0.000 2.961 258 W CA -0.283 57.058 57.345 -0.006 0.000 1.926 258 W CB -0.699 28.738 29.460 -0.039 0.000 1.627 258 W HN 0.035 nan 8.180 nan 0.000 0.726 259 Y N 0.832 120.894 120.300 -0.398 0.000 2.258 259 Y HA 0.194 4.746 4.550 0.004 0.000 0.345 259 Y C 0.053 175.904 175.900 -0.083 0.000 1.303 259 Y CA -0.039 57.853 58.100 -0.346 0.000 1.537 259 Y CB -0.074 38.036 38.460 -0.583 0.000 1.383 259 Y HN -0.160 nan 8.280 nan 0.000 0.606 260 Y N 0.878 121.381 120.300 0.339 0.000 2.568 260 Y HA 0.097 4.649 4.550 0.004 0.000 0.338 260 Y C 0.422 176.482 175.900 0.266 0.000 1.245 260 Y CA -0.296 58.019 58.100 0.358 0.000 1.667 260 Y CB -0.335 38.351 38.460 0.377 0.000 1.568 260 Y HN 0.417 nan 8.280 nan 0.000 0.471 261 E N 2.950 123.372 120.200 0.369 0.000 2.259 261 E HA 0.459 4.811 4.350 0.004 0.000 0.281 261 E C -0.753 176.007 176.600 0.267 0.000 1.027 261 E CA -0.561 56.018 56.400 0.298 0.000 0.838 261 E CB 0.860 30.826 29.700 0.443 0.000 1.066 261 E HN 0.424 nan 8.360 nan 0.000 0.401 262 V N 1.569 121.603 119.914 0.200 0.000 3.158 262 V HA 0.600 4.723 4.120 0.004 0.000 0.311 262 V C -0.707 175.462 176.094 0.126 0.000 1.181 262 V CA -1.061 61.339 62.300 0.166 0.000 1.054 262 V CB 1.844 33.758 31.823 0.152 0.000 1.085 262 V HN 0.522 nan 8.190 nan 0.000 0.446 263 I N 1.975 122.603 120.570 0.097 0.000 2.418 263 I HA 0.508 4.680 4.170 0.004 0.000 0.287 263 I C -0.407 175.727 176.117 0.027 0.000 1.008 263 I CA -0.540 60.810 61.300 0.083 0.000 1.104 263 I CB 1.424 39.481 38.000 0.095 0.000 1.264 263 I HN 0.590 nan 8.210 nan 0.000 0.438 264 I N 6.518 127.109 120.570 0.035 0.000 2.342 264 I HA 0.158 4.331 4.170 0.004 0.000 0.291 264 I C 1.221 177.380 176.117 0.069 0.000 1.010 264 I CA -0.232 61.055 61.300 -0.021 0.000 1.308 264 I CB 1.700 39.666 38.000 -0.056 0.000 1.400 264 I HN 0.496 nan 8.210 nan 0.000 0.488 265 V N 2.825 122.747 119.914 0.013 0.000 3.661 265 V HA 0.405 4.527 4.120 0.004 0.000 0.271 265 V C 0.559 176.686 176.094 0.055 0.000 1.315 265 V CA 0.111 62.452 62.300 0.068 0.000 1.072 265 V CB -0.062 31.770 31.823 0.016 0.000 0.830 265 V HN 0.851 nan 8.190 nan 0.000 0.443 266 R N -0.417 120.016 120.500 -0.112 0.000 2.634 266 R HA 0.676 5.019 4.340 0.004 0.000 0.263 266 R C -2.438 173.634 176.300 -0.379 0.000 1.060 266 R CA -0.368 55.578 56.100 -0.257 0.000 0.898 266 R CB 2.641 32.600 30.300 -0.568 0.000 1.253 266 R HN 0.064 nan 8.270 nan 0.000 0.461 267 V N 2.811 122.445 119.914 -0.466 0.000 2.577 267 V HA 0.461 4.583 4.120 0.004 0.000 0.303 267 V C -0.828 175.182 176.094 -0.140 0.000 1.042 267 V CA -0.748 61.344 62.300 -0.348 0.000 0.872 267 V CB 1.951 33.426 31.823 -0.580 0.000 0.998 267 V HN 0.780 nan 8.190 nan 0.000 0.423 268 E N 4.450 124.625 120.200 -0.041 0.000 2.238 268 E HA 0.621 4.973 4.350 0.004 0.000 0.267 268 E C -1.445 175.151 176.600 -0.006 0.000 0.887 268 E CA -0.868 55.527 56.400 -0.008 0.000 0.769 268 E CB 2.698 32.428 29.700 0.049 0.000 1.187 268 E HN 0.376 nan 8.360 nan 0.000 0.416 269 I N 2.844 123.416 120.570 0.003 0.000 2.389 269 I HA 0.186 4.358 4.170 0.004 0.000 0.288 269 I C -0.017 176.125 176.117 0.042 0.000 0.999 269 I CA -0.843 60.471 61.300 0.025 0.000 1.129 269 I CB 0.874 38.885 38.000 0.017 0.000 1.288 269 I HN 0.579 nan 8.210 nan 0.000 0.444 270 N N 5.116 123.856 118.700 0.067 0.000 2.698 270 N HA -0.221 4.522 4.740 0.004 0.000 0.258 270 N C 1.224 176.759 175.510 0.043 0.000 0.978 270 N CA 1.365 54.455 53.050 0.065 0.000 0.777 270 N CB -0.669 37.860 38.487 0.070 0.000 0.907 270 N HN 1.114 nan 8.380 nan 0.000 0.543 271 G N -1.649 107.173 108.800 0.038 0.000 2.212 271 G HA2 -0.327 3.635 3.960 0.004 0.000 0.266 271 G HA3 -0.327 3.635 3.960 0.004 0.000 0.266 271 G C -0.220 174.689 174.900 0.015 0.000 0.978 271 G CA 0.461 45.580 45.100 0.031 0.000 0.632 271 G HN 0.467 nan 8.290 nan 0.000 0.537 272 Q N 1.043 120.850 119.800 0.010 0.000 2.340 272 Q HA 0.384 4.726 4.340 0.004 0.000 0.259 272 Q C -0.327 175.666 176.000 -0.013 0.000 0.964 272 Q CA -0.586 55.216 55.803 -0.002 0.000 0.900 272 Q CB 1.590 30.329 28.738 0.001 0.000 1.228 272 Q HN 0.435 nan 8.270 nan 0.000 0.449 273 D N 2.245 122.628 120.400 -0.028 0.000 2.488 273 D HA -0.062 4.580 4.640 0.004 0.000 0.238 273 D C 0.842 177.140 176.300 -0.004 0.000 1.138 273 D CA 0.221 54.198 54.000 -0.038 0.000 0.873 273 D CB 0.871 41.637 40.800 -0.057 0.000 1.183 273 D HN 0.507 nan 8.370 nan 0.000 0.458 274 L N 2.933 124.172 121.223 0.026 0.000 2.465 274 L HA -0.025 4.317 4.340 0.004 0.000 0.224 274 L C 0.907 177.816 176.870 0.066 0.000 1.145 274 L CA 0.315 55.191 54.840 0.061 0.000 0.834 274 L CB -0.448 41.686 42.059 0.125 0.000 0.944 274 L HN 0.601 nan 8.230 nan 0.000 0.451 275 K N 0.781 121.217 120.400 0.061 0.000 3.619 275 K HA -0.184 4.139 4.320 0.004 0.000 0.275 275 K C -0.321 176.281 176.600 0.004 0.000 0.993 275 K CA 0.582 56.882 56.287 0.022 0.000 0.787 275 K CB -1.136 31.363 32.500 -0.001 0.000 1.431 275 K HN 0.265 nan 8.250 nan 0.000 0.451 276 M N 0.553 120.148 119.600 -0.007 0.000 2.591 276 M HA 0.200 4.682 4.480 0.004 0.000 0.306 276 M C -0.365 175.801 176.300 -0.223 0.000 1.190 276 M CA -0.843 54.373 55.300 -0.141 0.000 0.889 276 M CB 1.590 34.038 32.600 -0.254 0.000 1.728 276 M HN 0.144 nan 8.290 nan 0.000 0.458 277 D N 1.514 121.789 120.400 -0.207 0.000 2.487 277 D HA -0.015 4.628 4.640 0.004 0.000 0.243 277 D C 1.066 177.168 176.300 -0.330 0.000 1.154 277 D CA 0.001 53.889 54.000 -0.187 0.000 0.876 277 D CB 0.974 41.699 40.800 -0.126 0.000 1.161 277 D HN 0.865 nan 8.370 nan 0.000 0.478 278 c N 3.618 122.083 118.600 -0.226 0.000 2.437 278 c HA 0.068 4.640 4.570 0.004 0.000 0.283 278 c C 2.016 176.032 174.090 -0.122 0.000 1.424 278 c CA -0.206 55.990 56.329 -0.223 0.000 1.782 278 c CB -0.644 41.904 42.510 0.063 0.000 1.833 278 c HN 0.594 nan 8.230 nan 0.000 0.532 279 K N 1.005 121.367 120.400 -0.063 0.000 2.209 279 K HA -0.083 4.239 4.320 0.004 0.000 0.204 279 K C 2.072 178.722 176.600 0.083 0.000 1.048 279 K CA 1.278 57.608 56.287 0.073 0.000 0.940 279 K CB -0.137 32.425 32.500 0.104 0.000 0.729 279 K HN 0.556 nan 8.250 nan 0.000 0.451 280 E N 0.199 120.331 120.200 -0.114 0.000 2.153 280 E HA -0.179 4.173 4.350 0.004 0.000 0.194 280 E C 1.685 178.291 176.600 0.009 0.000 0.988 280 E CA 1.272 57.615 56.400 -0.094 0.000 0.811 280 E CB -0.193 29.363 29.700 -0.239 0.000 0.746 280 E HN 0.559 nan 8.360 nan 0.000 0.466 281 Y N 0.594 120.940 120.300 0.078 0.000 2.509 281 Y HA -0.011 4.541 4.550 0.004 0.000 0.293 281 Y C 1.350 177.279 175.900 0.048 0.000 1.133 281 Y CA 0.262 58.391 58.100 0.049 0.000 1.283 281 Y CB 0.234 38.706 38.460 0.020 0.000 1.001 281 Y HN 0.007 nan 8.280 nan 0.000 0.555 282 N N -0.939 117.885 118.700 0.207 0.000 2.351 282 N HA -0.013 4.730 4.740 0.004 0.000 0.254 282 N C -1.123 174.447 175.510 0.099 0.000 1.241 282 N CA -0.114 53.026 53.050 0.150 0.000 0.883 282 N CB 0.273 38.868 38.487 0.181 0.000 1.202 282 N HN 0.196 nan 8.380 nan 0.000 0.512 283 Y N 3.098 123.334 120.300 -0.107 0.000 2.383 283 Y HA 0.158 4.711 4.550 0.004 0.000 0.344 283 Y C 0.648 176.366 175.900 -0.303 0.000 0.986 283 Y CA -0.927 56.911 58.100 -0.437 0.000 1.175 283 Y CB 0.583 38.777 38.460 -0.444 0.000 1.152 283 Y HN 0.006 nan 8.280 nan 0.000 0.511 284 D N 4.060 123.925 120.400 -0.892 0.000 2.363 284 D HA 0.109 4.752 4.640 0.004 0.000 0.214 284 D C -0.602 175.633 176.300 -0.107 0.000 1.093 284 D CA -0.022 53.606 54.000 -0.619 0.000 0.837 284 D CB 0.062 40.554 40.800 -0.512 0.000 0.948 284 D HN 0.637 nan 8.370 nan 0.000 0.507 285 K N -2.076 118.261 120.400 -0.105 0.000 2.642 285 K HA 0.579 4.902 4.320 0.004 0.000 0.290 285 K C -1.570 175.006 176.600 -0.040 0.000 1.006 285 K CA -0.836 55.467 56.287 0.027 0.000 0.869 285 K CB 1.114 33.649 32.500 0.059 0.000 1.499 285 K HN -0.179 nan 8.250 nan 0.000 0.403 286 S N 1.032 116.740 115.700 0.013 0.000 2.532 286 S HA 0.670 5.142 4.470 0.004 0.000 0.299 286 S C -0.564 174.034 174.600 -0.004 0.000 1.105 286 S CA -0.867 57.327 58.200 -0.010 0.000 1.018 286 S CB 0.674 63.896 63.200 0.036 0.000 1.021 286 S HN 0.588 nan 8.310 nan 0.000 0.483 287 I N -0.757 119.787 120.570 -0.044 0.000 2.934 287 I HA 0.802 4.975 4.170 0.004 0.000 0.306 287 I C -1.317 174.855 176.117 0.093 0.000 1.110 287 I CA -1.267 60.040 61.300 0.012 0.000 1.019 287 I CB 1.896 39.805 38.000 -0.152 0.000 1.227 287 I HN 0.264 nan 8.210 nan 0.000 0.434 288 V N 2.859 122.899 119.914 0.211 0.000 2.347 288 V HA 0.407 4.529 4.120 0.004 0.000 0.280 288 V C -0.920 175.335 176.094 0.268 0.000 1.021 288 V CA 0.048 62.491 62.300 0.239 0.000 0.847 288 V CB 0.928 32.907 31.823 0.259 0.000 0.990 288 V HN 0.751 nan 8.190 nan 0.000 0.444 289 D N 3.003 123.511 120.400 0.181 0.000 2.358 289 D HA 0.203 4.845 4.640 0.004 0.000 0.253 289 D C 1.074 177.431 176.300 0.096 0.000 1.288 289 D CA -0.073 54.010 54.000 0.137 0.000 0.950 289 D CB 1.862 42.716 40.800 0.091 0.000 1.197 289 D HN 0.477 nan 8.370 nan 0.000 0.550 290 S N 1.214 116.955 115.700 0.069 0.000 2.507 290 S HA 0.004 4.476 4.470 0.004 0.000 0.235 290 S C 1.784 176.400 174.600 0.027 0.000 0.988 290 S CA 0.706 58.927 58.200 0.035 0.000 0.944 290 S CB 0.115 63.296 63.200 -0.032 0.000 0.762 290 S HN 0.384 nan 8.310 nan 0.000 0.526 291 G N 0.302 109.104 108.800 0.004 0.000 2.880 291 G HA2 0.242 4.204 3.960 0.004 0.000 0.209 291 G HA3 0.242 4.204 3.960 0.004 0.000 0.209 291 G C 0.221 175.111 174.900 -0.017 0.000 1.157 291 G CA 0.030 45.106 45.100 -0.040 0.000 0.779 291 G HN 0.476 nan 8.290 nan 0.000 0.539 292 T N 0.341 114.909 114.554 0.023 0.000 2.795 292 T HA 0.376 4.729 4.350 0.004 0.000 0.282 292 T C 1.339 176.068 174.700 0.048 0.000 0.980 292 T CA -0.312 61.804 62.100 0.028 0.000 1.012 292 T CB 1.908 70.790 68.868 0.025 0.000 0.936 292 T HN -0.038 nan 8.240 nan 0.000 0.457 293 T N 3.325 117.907 114.554 0.046 0.000 2.732 293 T HA -0.006 4.346 4.350 0.004 0.000 0.261 293 T C 1.084 175.816 174.700 0.053 0.000 1.040 293 T CA 0.923 63.060 62.100 0.061 0.000 1.145 293 T CB -0.067 68.832 68.868 0.052 0.000 0.866 293 T HN 0.403 nan 8.240 nan 0.000 0.427 294 N N 1.051 119.766 118.700 0.025 0.000 2.434 294 N HA 0.377 5.120 4.740 0.004 0.000 0.266 294 N C -0.745 174.767 175.510 0.005 0.000 1.223 294 N CA -0.738 52.313 53.050 0.002 0.000 0.972 294 N CB 0.310 38.776 38.487 -0.034 0.000 1.207 294 N HN 0.091 nan 8.380 nan 0.000 0.525 295 L N 1.137 122.354 121.223 -0.011 0.000 2.315 295 L HA 0.277 4.620 4.340 0.004 0.000 0.283 295 L C -0.245 176.608 176.870 -0.028 0.000 1.089 295 L CA 0.136 54.968 54.840 -0.013 0.000 0.833 295 L CB -0.097 41.951 42.059 -0.019 0.000 1.170 295 L HN 0.359 nan 8.230 nan 0.000 0.442 296 R N 6.154 126.640 120.500 -0.024 0.000 2.393 296 R HA 0.692 5.034 4.340 0.004 0.000 0.310 296 R C -1.253 175.042 176.300 -0.009 0.000 0.968 296 R CA -0.777 55.302 56.100 -0.036 0.000 0.867 296 R CB 1.426 31.688 30.300 -0.063 0.000 1.124 296 R HN 0.610 nan 8.270 nan 0.000 0.450 297 L N 3.502 124.745 121.223 0.034 0.000 2.362 297 L HA 0.507 4.850 4.340 0.004 0.000 0.271 297 L C -2.342 174.576 176.870 0.081 0.000 1.002 297 L CA -2.777 52.117 54.840 0.090 0.000 0.818 297 L CB 2.315 44.489 42.059 0.192 0.000 1.298 297 L HN 0.271 nan 8.230 nan 0.000 0.420 298 P HA -0.037 nan 4.420 nan 0.000 0.265 298 P C 0.280 177.674 177.300 0.157 0.000 1.187 298 P CA -0.028 63.126 63.100 0.090 0.000 0.766 298 P CB 0.664 32.448 31.700 0.140 0.000 0.820 299 K N 4.005 124.486 120.400 0.135 0.000 2.052 299 K HA -0.293 4.029 4.320 0.004 0.000 0.215 299 K C 1.794 178.521 176.600 0.211 0.000 1.053 299 K CA 2.134 58.521 56.287 0.166 0.000 0.934 299 K CB -0.202 32.369 32.500 0.119 0.000 0.717 299 K HN 0.268 nan 8.250 nan 0.000 0.450 300 K N 0.150 120.643 120.400 0.153 0.000 2.057 300 K HA -0.113 4.209 4.320 0.004 0.000 0.207 300 K C 1.874 178.549 176.600 0.125 0.000 1.049 300 K CA 1.514 57.867 56.287 0.110 0.000 0.931 300 K CB 0.090 32.624 32.500 0.057 0.000 0.714 300 K HN 0.082 nan 8.250 nan 0.000 0.440 301 V N 1.022 121.036 119.914 0.166 0.000 2.379 301 V HA -0.193 3.930 4.120 0.004 0.000 0.245 301 V C 2.025 178.224 176.094 0.174 0.000 1.044 301 V CA 1.645 64.059 62.300 0.190 0.000 1.036 301 V CB -0.636 31.340 31.823 0.254 0.000 0.664 301 V HN 0.328 nan 8.190 nan 0.000 0.453 302 F N 1.529 121.521 119.950 0.070 0.000 2.095 302 F HA -0.177 4.353 4.527 0.004 0.000 0.298 302 F C 2.485 178.325 175.800 0.067 0.000 1.104 302 F CA 1.941 59.981 58.000 0.067 0.000 1.232 302 F CB -0.182 38.858 39.000 0.066 0.000 0.987 302 F HN 0.117 nan 8.300 nan 0.000 0.475 303 E N 0.600 120.836 120.200 0.059 0.000 2.110 303 E HA -0.166 4.186 4.350 0.004 0.000 0.193 303 E C 2.413 178.934 176.600 -0.131 0.000 0.988 303 E CA 1.146 57.504 56.400 -0.070 0.000 0.804 303 E CB -0.833 28.907 29.700 0.066 0.000 0.745 303 E HN 0.521 nan 8.360 nan 0.000 0.458 304 A N 1.448 124.234 122.820 -0.056 0.000 1.930 304 A HA -0.010 4.313 4.320 0.004 0.000 0.217 304 A C 2.417 179.948 177.584 -0.089 0.000 1.175 304 A CA 1.776 53.782 52.037 -0.051 0.000 0.627 304 A CB -0.477 18.530 19.000 0.012 0.000 0.815 304 A HN 0.257 nan 8.150 nan 0.000 0.443 305 A N -0.419 122.339 122.820 -0.103 0.000 1.877 305 A HA -0.023 4.299 4.320 0.004 0.000 0.216 305 A C 2.217 179.697 177.584 -0.174 0.000 1.186 305 A CA 1.835 53.806 52.037 -0.111 0.000 0.620 305 A CB -1.036 17.911 19.000 -0.088 0.000 0.822 305 A HN 0.398 nan 8.150 nan 0.000 0.443 306 V N 0.539 120.253 119.914 -0.333 0.000 2.332 306 V HA -0.294 3.829 4.120 0.004 0.000 0.248 306 V C 2.561 178.387 176.094 -0.448 0.000 1.055 306 V CA 2.432 64.472 62.300 -0.434 0.000 1.038 306 V CB -0.717 30.739 31.823 -0.612 0.000 0.651 306 V HN 0.729 nan 8.190 nan 0.000 0.450 307 K N -0.136 120.074 120.400 -0.316 0.000 2.063 307 K HA -0.218 4.104 4.320 0.004 0.000 0.208 307 K C 2.439 178.922 176.600 -0.194 0.000 1.048 307 K CA 1.933 58.071 56.287 -0.249 0.000 0.928 307 K CB -0.286 32.119 32.500 -0.159 0.000 0.713 307 K HN 0.400 nan 8.250 nan 0.000 0.442 308 S N 0.229 115.845 115.700 -0.140 0.000 2.387 308 S HA 0.003 4.475 4.470 0.004 0.000 0.226 308 S C 1.863 176.434 174.600 -0.048 0.000 1.026 308 S CA 0.722 58.877 58.200 -0.076 0.000 0.972 308 S CB -0.164 63.011 63.200 -0.043 0.000 0.814 308 S HN 0.347 nan 8.310 nan 0.000 0.477 309 I N 1.072 121.611 120.570 -0.052 0.000 2.252 309 I HA -0.148 4.024 4.170 0.004 0.000 0.245 309 I C 2.524 178.662 176.117 0.036 0.000 1.102 309 I CA 1.063 62.413 61.300 0.083 0.000 1.385 309 I CB -0.270 37.864 38.000 0.223 0.000 1.064 309 I HN 0.230 nan 8.210 nan 0.000 0.414 310 K N 1.026 121.262 120.400 -0.273 0.000 2.032 310 K HA -0.198 4.124 4.320 0.004 0.000 0.209 310 K C 2.291 178.844 176.600 -0.079 0.000 1.048 310 K CA 1.717 57.849 56.287 -0.259 0.000 0.927 310 K CB -0.316 31.885 32.500 -0.499 0.000 0.712 310 K HN 0.319 nan 8.250 nan 0.000 0.441 311 A N 1.318 124.082 122.820 -0.094 0.000 1.902 311 A HA -0.149 4.173 4.320 0.004 0.000 0.217 311 A C 2.337 179.905 177.584 -0.027 0.000 1.181 311 A CA 1.969 53.972 52.037 -0.057 0.000 0.623 311 A CB -0.695 18.272 19.000 -0.056 0.000 0.818 311 A HN 0.370 nan 8.150 nan 0.000 0.443 312 A N -0.031 122.789 122.820 -0.001 0.000 1.930 312 A HA 0.001 4.324 4.320 0.004 0.000 0.217 312 A C 2.167 179.740 177.584 -0.018 0.000 1.175 312 A CA 1.947 53.992 52.037 0.014 0.000 0.627 312 A CB -0.628 18.412 19.000 0.067 0.000 0.815 312 A HN 1.051 nan 8.150 nan 0.000 0.443 313 S N -0.145 115.543 115.700 -0.019 0.000 2.582 313 S HA 0.101 4.573 4.470 0.004 0.000 0.234 313 S C 1.298 175.859 174.600 -0.065 0.000 0.961 313 S CA 0.576 58.707 58.200 -0.115 0.000 0.953 313 S CB -0.404 62.659 63.200 -0.228 0.000 0.800 313 S HN 0.719 nan 8.310 nan 0.000 0.471 314 S N 0.645 116.316 115.700 -0.049 0.000 2.500 314 S HA -0.122 4.350 4.470 0.004 0.000 0.239 314 S C 1.667 176.212 174.600 -0.092 0.000 0.989 314 S CA 1.280 59.444 58.200 -0.059 0.000 0.951 314 S CB -1.118 62.051 63.200 -0.051 0.000 0.759 314 S HN 0.535 nan 8.310 nan 0.000 0.523 315 T N 1.321 115.818 114.554 -0.095 0.000 2.929 315 T HA 0.004 4.356 4.350 0.004 0.000 0.271 315 T C 0.308 174.932 174.700 -0.127 0.000 1.085 315 T CA 0.905 62.949 62.100 -0.094 0.000 1.125 315 T CB -0.266 68.553 68.868 -0.080 0.000 0.874 315 T HN 0.675 nan 8.240 nan 0.000 0.494 316 E N 0.635 120.716 120.200 -0.197 0.000 2.288 316 E HA 0.429 4.781 4.350 0.004 0.000 0.268 316 E C -1.002 175.228 176.600 -0.617 0.000 0.885 316 E CA -0.995 55.189 56.400 -0.360 0.000 0.767 316 E CB 1.501 31.005 29.700 -0.327 0.000 1.220 316 E HN -0.041 nan 8.360 nan 0.000 0.427 317 K N 2.205 122.225 120.400 -0.633 0.000 2.244 317 K HA 0.482 4.805 4.320 0.004 0.000 0.260 317 K C -1.012 175.213 176.600 -0.624 0.000 0.951 317 K CA -0.431 55.562 56.287 -0.489 0.000 0.826 317 K CB 1.010 33.394 32.500 -0.193 0.000 1.108 317 K HN 0.382 nan 8.250 nan 0.000 0.433 318 F N 2.785 122.809 119.950 0.123 0.000 2.522 318 F HA 0.390 4.919 4.527 0.004 0.000 0.324 318 F C -1.567 174.312 175.800 0.131 0.000 1.077 318 F CA -2.204 55.783 58.000 -0.021 0.000 0.944 318 F CB 1.173 39.967 39.000 -0.344 0.000 1.175 318 F HN 0.321 nan 8.300 nan 0.000 0.468 319 P HA 0.030 nan 4.420 nan 0.000 0.269 319 P C -0.085 177.418 177.300 0.338 0.000 1.209 319 P CA -0.039 63.196 63.100 0.225 0.000 0.776 319 P CB 0.953 32.736 31.700 0.137 0.000 0.876 320 D N 2.061 122.656 120.400 0.325 0.000 2.265 320 D HA -0.106 4.537 4.640 0.004 0.000 0.208 320 D C 2.080 178.572 176.300 0.320 0.000 0.977 320 D CA 1.588 55.821 54.000 0.388 0.000 0.871 320 D CB -0.578 40.374 40.800 0.253 0.000 0.925 320 D HN 0.624 nan 8.370 nan 0.000 0.485 321 G N 0.052 108.989 108.800 0.228 0.000 2.443 321 G HA2 -0.249 3.713 3.960 0.004 0.000 0.219 321 G HA3 -0.249 3.713 3.960 0.004 0.000 0.219 321 G C 1.383 176.384 174.900 0.168 0.000 1.131 321 G CA 0.084 45.289 45.100 0.176 0.000 0.775 321 G HN 0.266 nan 8.290 nan 0.000 0.547 322 F N 0.314 120.257 119.950 -0.011 0.000 2.146 322 F HA 0.033 4.563 4.527 0.004 0.000 0.298 322 F C 2.148 177.854 175.800 -0.156 0.000 1.096 322 F CA 0.996 58.888 58.000 -0.179 0.000 1.275 322 F CB -0.267 38.467 39.000 -0.443 0.000 1.008 322 F HN 0.211 nan 8.300 nan 0.000 0.480 323 W N 0.485 121.743 121.300 -0.071 0.000 2.519 323 W HA 0.020 4.683 4.660 0.004 0.000 0.266 323 W C 1.802 178.431 176.519 0.183 0.000 1.253 323 W CA 0.382 57.613 57.345 -0.191 0.000 1.274 323 W CB -0.393 29.039 29.460 -0.047 0.000 1.114 323 W HN -0.022 nan 8.180 nan 0.000 0.596 324 L N 0.389 121.814 121.223 0.336 0.000 2.599 324 L HA 0.214 4.556 4.340 0.004 0.000 0.230 324 L C 1.903 178.886 176.870 0.188 0.000 1.141 324 L CA 0.728 55.740 54.840 0.287 0.000 0.877 324 L CB -0.927 41.252 42.059 0.201 0.000 1.009 324 L HN 0.262 nan 8.230 nan 0.000 0.447 325 G N 0.349 109.235 108.800 0.142 0.000 2.155 325 G HA2 -0.305 3.658 3.960 0.004 0.000 0.257 325 G HA3 -0.305 3.658 3.960 0.004 0.000 0.257 325 G C 0.692 175.623 174.900 0.051 0.000 0.983 325 G CA 0.661 45.806 45.100 0.074 0.000 0.676 325 G HN 0.523 nan 8.290 nan 0.000 0.528 326 E N -0.882 119.357 120.200 0.065 0.000 2.364 326 E HA 0.142 4.494 4.350 0.004 0.000 0.196 326 E C 1.101 177.742 176.600 0.068 0.000 0.990 326 E CA 0.348 56.787 56.400 0.064 0.000 0.886 326 E CB 0.407 30.150 29.700 0.072 0.000 0.866 326 E HN 0.606 nan 8.360 nan 0.000 0.493 327 Q N 0.903 120.755 119.800 0.087 0.000 2.377 327 Q HA 0.382 4.725 4.340 0.004 0.000 0.271 327 Q C -1.138 174.947 176.000 0.142 0.000 1.077 327 Q CA -0.577 55.285 55.803 0.099 0.000 0.820 327 Q CB 1.503 30.305 28.738 0.107 0.000 1.347 327 Q HN 0.047 nan 8.270 nan 0.000 0.444 328 L N 2.159 123.434 121.223 0.087 0.000 2.436 328 L HA 0.430 4.773 4.340 0.004 0.000 0.265 328 L C -0.505 176.358 176.870 -0.012 0.000 1.168 328 L CA -0.648 54.236 54.840 0.075 0.000 0.815 328 L CB 1.270 43.334 42.059 0.008 0.000 1.109 328 L HN 0.387 nan 8.230 nan 0.000 0.462 329 V N 1.157 121.006 119.914 -0.109 0.000 2.495 329 V HA 0.395 4.518 4.120 0.004 0.000 0.298 329 V C -0.470 175.343 176.094 -0.469 0.000 1.031 329 V CA -0.507 61.504 62.300 -0.483 0.000 0.871 329 V CB 1.818 32.985 31.823 -1.092 0.000 0.988 329 V HN 0.852 nan 8.190 nan 0.000 0.432 330 c N 4.280 122.543 118.600 -0.561 0.000 2.507 330 c HA 0.694 5.267 4.570 0.004 0.000 0.319 330 c C -0.658 173.147 174.090 -0.475 0.000 1.208 330 c CA -1.004 55.125 56.329 -0.333 0.000 1.619 330 c CB 1.420 43.824 42.510 -0.177 0.000 2.230 330 c HN 0.865 nan 8.230 nan 0.000 0.492 331 W N 0.918 122.225 121.300 0.013 0.000 2.864 331 W HA 0.416 5.079 4.660 0.004 0.000 0.343 331 W C -0.096 176.420 176.519 -0.005 0.000 1.109 331 W CA -0.502 56.842 57.345 -0.001 0.000 1.192 331 W CB 1.105 30.555 29.460 -0.018 0.000 1.426 331 W HN 0.718 nan 8.180 nan 0.000 0.529 332 Q N 1.700 121.633 119.800 0.222 0.000 2.310 332 Q HA 0.221 4.563 4.340 0.004 0.000 0.315 332 Q C 0.387 176.460 176.000 0.122 0.000 1.081 332 Q CA 0.196 56.074 55.803 0.125 0.000 0.981 332 Q CB 0.757 29.552 28.738 0.095 0.000 1.184 332 Q HN 0.456 nan 8.270 nan 0.000 0.389 333 A N 3.584 126.453 122.820 0.083 0.000 2.600 333 A HA 0.259 4.581 4.320 0.004 0.000 0.244 333 A C 1.277 178.905 177.584 0.073 0.000 1.016 333 A CA 0.894 52.975 52.037 0.073 0.000 0.778 333 A CB -0.861 18.167 19.000 0.046 0.000 0.920 333 A HN 1.499 nan 8.150 nan 0.000 0.513 334 G N 1.533 110.384 108.800 0.085 0.000 2.176 334 G HA2 -0.228 3.735 3.960 0.004 0.000 0.253 334 G HA3 -0.228 3.735 3.960 0.004 0.000 0.253 334 G C 0.786 175.711 174.900 0.042 0.000 0.979 334 G CA 1.175 46.320 45.100 0.075 0.000 0.641 334 G HN 2.237 nan 8.290 nan 0.000 0.530 335 T N -1.571 112.990 114.554 0.012 0.000 3.129 335 T HA 0.436 4.789 4.350 0.004 0.000 0.267 335 T C 0.761 175.286 174.700 -0.291 0.000 1.018 335 T CA 0.857 62.919 62.100 -0.063 0.000 0.903 335 T CB 0.406 69.279 68.868 0.008 0.000 1.067 335 T HN 0.356 nan 8.240 nan 0.000 0.549 336 T N 5.997 120.289 114.554 -0.436 0.000 2.866 336 T HA 0.158 4.511 4.350 0.004 0.000 0.293 336 T C -2.145 171.860 174.700 -1.158 0.000 1.005 336 T CA -0.478 60.955 62.100 -1.113 0.000 1.162 336 T CB 0.622 68.657 68.868 -1.388 0.000 0.968 336 T HN 0.244 nan 8.240 nan 0.000 0.530 337 P HA 0.121 nan 4.420 nan 0.000 0.220 337 P C 0.226 177.328 177.300 -0.329 0.000 1.806 337 P CA -0.340 62.408 63.100 -0.586 0.000 0.976 337 P CB -0.329 31.091 31.700 -0.466 0.000 1.952 338 W N 1.353 122.556 121.300 -0.161 0.000 2.325 338 W HA -0.172 4.491 4.660 0.004 0.000 0.299 338 W C 1.883 178.429 176.519 0.045 0.000 1.215 338 W CA 0.837 58.148 57.345 -0.056 0.000 1.244 338 W CB -1.341 28.071 29.460 -0.080 0.000 1.140 338 W HN 0.269 nan 8.180 nan 0.000 0.523 339 N N 0.581 119.391 118.700 0.185 0.000 2.453 339 N HA -0.097 4.646 4.740 0.004 0.000 0.183 339 N C 1.653 177.190 175.510 0.044 0.000 1.041 339 N CA 1.211 54.308 53.050 0.078 0.000 0.900 339 N CB -0.362 38.092 38.487 -0.055 0.000 0.961 339 N HN 0.298 nan 8.380 nan 0.000 0.443 340 I N -2.625 117.948 120.570 0.005 0.000 3.419 340 I HA 0.135 4.307 4.170 0.004 0.000 0.286 340 I C -0.477 175.561 176.117 -0.132 0.000 1.268 340 I CA 0.215 61.453 61.300 -0.103 0.000 1.414 340 I CB -0.017 37.856 38.000 -0.212 0.000 1.074 340 I HN -0.212 nan 8.210 nan 0.000 0.457 341 F N 3.908 123.948 119.950 0.150 0.000 2.404 341 F HA 0.555 5.085 4.527 0.004 0.000 0.339 341 F C -2.049 173.905 175.800 0.257 0.000 1.105 341 F CA -2.723 55.431 58.000 0.257 0.000 1.087 341 F CB 0.670 39.833 39.000 0.271 0.000 1.143 341 F HN -0.130 nan 8.300 nan 0.000 0.491 342 P HA 0.196 nan 4.420 nan 0.000 0.276 342 P C -0.840 176.692 177.300 0.385 0.000 1.244 342 P CA -0.317 62.979 63.100 0.328 0.000 0.801 342 P CB 1.451 33.298 31.700 0.245 0.000 1.006 343 V N -0.341 119.725 119.914 0.254 0.000 2.607 343 V HA 0.464 4.587 4.120 0.004 0.000 0.289 343 V C 0.115 176.314 176.094 0.176 0.000 1.053 343 V CA -0.549 61.892 62.300 0.235 0.000 0.996 343 V CB 0.318 32.230 31.823 0.149 0.000 0.995 343 V HN 0.280 nan 8.190 nan 0.000 0.476 344 I N 3.484 124.153 120.570 0.165 0.000 2.378 344 I HA 0.441 4.614 4.170 0.004 0.000 0.291 344 I C 0.103 176.221 176.117 0.001 0.000 0.992 344 I CA -0.121 61.213 61.300 0.056 0.000 1.154 344 I CB 1.890 39.894 38.000 0.007 0.000 1.315 344 I HN 0.698 nan 8.210 nan 0.000 0.448 345 S N 7.206 122.871 115.700 -0.057 0.000 2.456 345 S HA 0.588 5.060 4.470 0.004 0.000 0.316 345 S C -0.367 174.112 174.600 -0.200 0.000 1.089 345 S CA -0.624 57.474 58.200 -0.171 0.000 1.101 345 S CB 1.051 64.117 63.200 -0.224 0.000 0.995 345 S HN 0.350 nan 8.310 nan 0.000 0.468 346 L N 3.870 124.914 121.223 -0.298 0.000 2.287 346 L HA 0.473 4.816 4.340 0.004 0.000 0.287 346 L C -1.183 175.420 176.870 -0.445 0.000 1.022 346 L CA -0.768 53.886 54.840 -0.310 0.000 0.814 346 L CB 0.433 42.304 42.059 -0.313 0.000 1.217 346 L HN 0.601 nan 8.230 nan 0.000 0.420 347 Y N 3.985 124.019 120.300 -0.445 0.000 2.327 347 Y HA 0.458 5.011 4.550 0.004 0.000 0.336 347 Y C 0.156 175.758 175.900 -0.497 0.000 1.035 347 Y CA -0.299 57.508 58.100 -0.487 0.000 1.165 347 Y CB 1.064 39.285 38.460 -0.398 0.000 1.181 347 Y HN 0.376 nan 8.280 nan 0.000 0.494 348 L N 4.467 125.314 121.223 -0.627 0.000 2.325 348 L HA 0.458 4.801 4.340 0.004 0.000 0.278 348 L C 0.140 176.798 176.870 -0.353 0.000 1.023 348 L CA -1.053 53.440 54.840 -0.578 0.000 0.811 348 L CB 1.643 43.148 42.059 -0.923 0.000 1.249 348 L HN 0.633 nan 8.230 nan 0.000 0.431 349 M N 1.780 121.322 119.600 -0.096 0.000 2.261 349 M HA 0.135 4.617 4.480 0.004 0.000 0.350 349 M C 0.571 176.980 176.300 0.180 0.000 1.343 349 M CA 0.407 55.738 55.300 0.051 0.000 1.003 349 M CB 0.591 33.240 32.600 0.081 0.000 1.848 349 M HN 0.719 nan 8.290 nan 0.000 0.456 350 G N 3.305 112.255 108.800 0.249 0.000 2.543 350 G HA2 0.205 4.168 3.960 0.004 0.000 0.290 350 G HA3 0.205 4.168 3.960 0.004 0.000 0.290 350 G C 0.002 175.063 174.900 0.270 0.000 1.310 350 G CA -0.464 44.863 45.100 0.379 0.000 1.025 350 G HN 0.880 nan 8.290 nan 0.000 0.502 351 E N -1.490 118.862 120.200 0.254 0.000 2.489 351 E HA 0.106 4.459 4.350 0.004 0.000 0.193 351 E C -0.003 176.672 176.600 0.125 0.000 1.057 351 E CA 0.094 56.593 56.400 0.164 0.000 0.866 351 E CB 0.614 30.391 29.700 0.128 0.000 0.916 351 E HN 0.038 nan 8.360 nan 0.000 0.500 352 V N 1.221 121.221 119.914 0.143 0.000 2.680 352 V HA 0.114 4.236 4.120 0.004 0.000 0.309 352 V C 0.247 176.405 176.094 0.107 0.000 1.052 352 V CA -0.839 61.527 62.300 0.110 0.000 0.908 352 V CB 2.030 33.919 31.823 0.109 0.000 1.001 352 V HN -0.002 nan 8.190 nan 0.000 0.431 353 T N 4.763 119.365 114.554 0.080 0.000 2.849 353 T HA 0.001 4.354 4.350 0.004 0.000 0.289 353 T C 0.709 175.455 174.700 0.077 0.000 1.010 353 T CA 0.476 62.619 62.100 0.071 0.000 1.161 353 T CB -0.007 68.893 68.868 0.053 0.000 0.989 353 T HN 0.788 nan 8.240 nan 0.000 0.523 354 Q N -0.295 119.551 119.800 0.076 0.000 2.406 354 Q HA -0.200 4.143 4.340 0.004 0.000 0.236 354 Q C 0.059 176.117 176.000 0.097 0.000 0.799 354 Q CA 1.285 57.132 55.803 0.073 0.000 1.286 354 Q CB -1.200 27.572 28.738 0.056 0.000 1.615 354 Q HN 0.801 nan 8.270 nan 0.000 0.621 355 Q N 0.307 120.183 119.800 0.125 0.000 2.222 355 Q HA 0.606 4.948 4.340 0.004 0.000 0.252 355 Q C 0.228 176.348 176.000 0.200 0.000 0.926 355 Q CA 0.055 55.959 55.803 0.169 0.000 0.899 355 Q CB 1.855 30.709 28.738 0.193 0.000 1.250 355 Q HN 0.304 nan 8.270 nan 0.000 0.441 356 S N 0.711 116.553 115.700 0.236 0.000 2.651 356 S HA 0.820 5.292 4.470 0.004 0.000 0.279 356 S C -0.992 173.778 174.600 0.282 0.000 1.148 356 S CA -0.878 57.455 58.200 0.221 0.000 0.837 356 S CB 1.113 64.399 63.200 0.143 0.000 1.138 356 S HN 0.557 nan 8.310 nan 0.000 0.478 357 F N -0.991 118.946 119.950 -0.023 0.000 2.620 357 F HA 0.893 5.423 4.527 0.004 0.000 0.320 357 F C -0.480 175.116 175.800 -0.341 0.000 1.069 357 F CA -1.331 56.505 58.000 -0.273 0.000 0.953 357 F CB 1.476 40.030 39.000 -0.743 0.000 1.322 357 F HN 0.926 nan 8.300 nan 0.000 0.479 358 R N 2.209 122.449 120.500 -0.433 0.000 2.740 358 R HA 0.822 5.164 4.340 0.004 0.000 0.282 358 R C -1.340 174.665 176.300 -0.491 0.000 0.969 358 R CA -0.893 54.723 56.100 -0.807 0.000 0.918 358 R CB 2.296 31.743 30.300 -1.421 0.000 1.175 358 R HN 0.979 nan 8.270 nan 0.000 0.464 359 I N -0.742 119.494 120.570 -0.557 0.000 2.441 359 I HA 0.514 4.686 4.170 0.004 0.000 0.295 359 I C -0.972 175.006 176.117 -0.231 0.000 0.994 359 I CA -0.775 60.263 61.300 -0.437 0.000 1.144 359 I CB 2.455 39.959 38.000 -0.826 0.000 1.314 359 I HN 0.504 nan 8.210 nan 0.000 0.445 360 T N 6.781 121.352 114.554 0.028 0.000 2.792 360 T HA 0.639 4.991 4.350 0.004 0.000 0.280 360 T C -0.358 174.472 174.700 0.216 0.000 0.990 360 T CA -0.225 61.916 62.100 0.068 0.000 0.960 360 T CB 1.393 70.284 68.868 0.038 0.000 0.939 360 T HN 0.382 nan 8.240 nan 0.000 0.439 361 I N 3.483 124.160 120.570 0.178 0.000 2.404 361 I HA 0.395 4.568 4.170 0.004 0.000 0.293 361 I C -0.018 176.223 176.117 0.207 0.000 0.992 361 I CA -0.548 60.878 61.300 0.209 0.000 1.149 361 I CB 1.218 39.366 38.000 0.247 0.000 1.315 361 I HN 0.408 nan 8.210 nan 0.000 0.446 362 L N 7.309 128.592 121.223 0.101 0.000 2.439 362 L HA 0.407 4.749 4.340 0.004 0.000 0.259 362 L C -1.183 175.596 176.870 -0.152 0.000 1.129 362 L CA -1.576 53.282 54.840 0.031 0.000 0.803 362 L CB 0.496 42.515 42.059 -0.066 0.000 1.161 362 L HN 0.404 nan 8.230 nan 0.000 0.462 363 P HA -0.170 nan 4.420 nan 0.000 0.221 363 P C 0.943 177.900 177.300 -0.571 0.000 1.145 363 P CA 1.138 63.679 63.100 -0.931 0.000 0.795 363 P CB 0.266 31.764 31.700 -0.337 0.000 0.775 364 Q N -0.441 119.038 119.800 -0.535 0.000 2.364 364 Q HA -0.130 4.212 4.340 0.004 0.000 0.209 364 Q C 2.287 178.128 176.000 -0.264 0.000 0.977 364 Q CA 1.372 56.795 55.803 -0.634 0.000 0.885 364 Q CB -0.464 27.799 28.738 -0.792 0.000 0.941 364 Q HN 0.454 nan 8.270 nan 0.000 0.464 365 Q N -1.634 118.044 119.800 -0.203 0.000 2.226 365 Q HA -0.038 4.304 4.340 0.004 0.000 0.199 365 Q C 1.066 177.091 176.000 0.042 0.000 0.945 365 Q CA 0.819 56.595 55.803 -0.045 0.000 0.861 365 Q CB 0.220 28.965 28.738 0.012 0.000 0.953 365 Q HN 0.656 nan 8.270 nan 0.000 0.490 366 Y N -1.292 119.029 120.300 0.035 0.000 2.466 366 Y HA 0.371 4.923 4.550 0.004 0.000 0.272 366 Y C 0.032 175.950 175.900 0.030 0.000 1.169 366 Y CA -0.251 57.855 58.100 0.009 0.000 1.285 366 Y CB 0.036 38.495 38.460 -0.002 0.000 1.078 366 Y HN -0.174 nan 8.280 nan 0.000 0.523 367 L N 3.247 124.451 121.223 -0.033 0.000 2.283 367 L HA 0.430 4.773 4.340 0.004 0.000 0.281 367 L C 0.042 177.065 176.870 0.255 0.000 1.033 367 L CA -0.544 54.347 54.840 0.084 0.000 0.848 367 L CB 1.064 42.999 42.059 -0.206 0.000 1.226 367 L HN 0.115 nan 8.230 nan 0.000 0.429 368 R N 5.028 125.694 120.500 0.275 0.000 2.234 368 R HA 0.346 4.688 4.340 0.004 0.000 0.324 368 R C -2.426 174.056 176.300 0.305 0.000 1.054 368 R CA -1.490 54.760 56.100 0.250 0.000 0.912 368 R CB 1.017 31.404 30.300 0.144 0.000 1.030 368 R HN 0.206 nan 8.270 nan 0.000 0.455 369 P HA -0.001 nan 4.420 nan 0.000 0.271 369 P C -1.093 176.182 177.300 -0.043 0.000 1.216 369 P CA -0.169 62.914 63.100 -0.027 0.000 0.771 369 P CB 0.962 32.664 31.700 0.005 0.000 0.864 370 V N 4.062 123.907 119.914 -0.115 0.000 2.313 370 V HA 0.170 4.292 4.120 0.004 0.000 0.278 370 V C 0.287 176.332 176.094 -0.083 0.000 1.017 370 V CA -0.542 61.720 62.300 -0.063 0.000 0.823 370 V CB 0.771 32.572 31.823 -0.037 0.000 1.010 370 V HN 0.424 nan 8.190 nan 0.000 0.443 371 E N 3.494 123.659 120.200 -0.059 0.000 2.299 371 E HA 0.385 4.738 4.350 0.004 0.000 0.272 371 E C -0.386 176.186 176.600 -0.047 0.000 1.043 371 E CA 0.329 56.697 56.400 -0.054 0.000 0.895 371 E CB 0.437 30.113 29.700 -0.039 0.000 1.011 371 E HN 0.615 nan 8.360 nan 0.000 0.432 372 D N 2.514 122.886 120.400 -0.047 0.000 2.738 372 D HA 0.084 4.727 4.640 0.004 0.000 0.218 372 D C 0.400 176.680 176.300 -0.034 0.000 1.345 372 D CA -0.465 53.512 54.000 -0.039 0.000 0.943 372 D CB 1.332 42.109 40.800 -0.039 0.000 1.514 372 D HN 0.158 nan 8.370 nan 0.000 0.585 373 V N 3.131 123.029 119.914 -0.028 0.000 2.392 373 V HA -0.215 3.908 4.120 0.004 0.000 0.249 373 V C 2.519 178.600 176.094 -0.021 0.000 1.059 373 V CA 2.342 64.628 62.300 -0.023 0.000 1.051 373 V CB -0.709 31.103 31.823 -0.019 0.000 0.658 373 V HN 0.700 nan 8.190 nan 0.000 0.455 374 A N 0.582 123.389 122.820 -0.022 0.000 1.972 374 A HA -0.187 4.135 4.320 0.004 0.000 0.219 374 A C 2.241 179.811 177.584 -0.022 0.000 1.169 374 A CA 2.233 54.259 52.037 -0.020 0.000 0.635 374 A CB -0.642 18.346 19.000 -0.019 0.000 0.810 374 A HN 0.655 nan 8.150 nan 0.000 0.446 375 T N -2.760 111.777 114.554 -0.029 0.000 3.134 375 T HA 0.149 4.502 4.350 0.004 0.000 0.260 375 T C 1.215 175.896 174.700 -0.032 0.000 1.027 375 T CA 0.716 62.797 62.100 -0.033 0.000 0.913 375 T CB -0.296 68.546 68.868 -0.044 0.000 1.046 375 T HN 0.515 nan 8.240 nan 0.000 0.553 376 S N 1.408 117.092 115.700 -0.026 0.000 2.603 376 S HA -0.134 4.339 4.470 0.004 0.000 0.229 376 S C 1.913 176.507 174.600 -0.011 0.000 0.972 376 S CA 0.352 58.538 58.200 -0.023 0.000 0.935 376 S CB -0.520 62.668 63.200 -0.019 0.000 0.769 376 S HN 0.825 nan 8.310 nan 0.000 0.536 377 Q N 0.524 120.319 119.800 -0.009 0.000 2.291 377 Q HA 0.046 4.388 4.340 0.004 0.000 0.205 377 Q C -0.275 175.731 176.000 0.010 0.000 0.970 377 Q CA 0.975 56.779 55.803 0.001 0.000 0.876 377 Q CB -0.141 28.597 28.738 -0.001 0.000 0.935 377 Q HN 0.414 nan 8.270 nan 0.000 0.455 378 D N 0.341 120.743 120.400 0.002 0.000 2.414 378 D HA 0.315 4.957 4.640 0.004 0.000 0.241 378 D C -1.186 175.115 176.300 0.003 0.000 1.008 378 D CA -0.666 53.345 54.000 0.018 0.000 1.001 378 D CB 1.291 42.092 40.800 0.001 0.000 1.277 378 D HN 0.025 nan 8.370 nan 0.000 0.538 379 D N 0.282 120.706 120.400 0.040 0.000 2.280 379 D HA 0.341 4.983 4.640 0.004 0.000 0.236 379 D C -0.482 175.746 176.300 -0.120 0.000 1.082 379 D CA -0.092 53.875 54.000 -0.055 0.000 0.834 379 D CB 0.942 41.781 40.800 0.065 0.000 1.100 379 D HN 0.165 nan 8.370 nan 0.000 0.486 380 c N 2.539 120.933 118.600 -0.344 0.000 2.493 380 c HA 0.644 5.216 4.570 0.004 0.000 0.326 380 c C -0.672 173.124 174.090 -0.489 0.000 1.200 380 c CA -0.755 55.418 56.329 -0.259 0.000 1.739 380 c CB 0.212 42.638 42.510 -0.141 0.000 2.300 380 c HN 0.530 nan 8.230 nan 0.000 0.500 381 Y N 0.001 120.332 120.300 0.052 0.000 2.553 381 Y HA 0.523 5.076 4.550 0.004 0.000 0.347 381 Y C 0.130 176.111 175.900 0.137 0.000 1.019 381 Y CA -0.927 57.237 58.100 0.106 0.000 1.032 381 Y CB 1.207 39.755 38.460 0.147 0.000 1.284 381 Y HN 0.427 nan 8.280 nan 0.000 0.466 382 K N 1.363 121.933 120.400 0.283 0.000 2.138 382 K HA 0.324 4.646 4.320 0.004 0.000 0.263 382 K C -1.262 175.460 176.600 0.203 0.000 0.965 382 K CA -0.914 55.497 56.287 0.207 0.000 0.868 382 K CB 1.460 34.026 32.500 0.110 0.000 1.083 382 K HN 0.547 nan 8.250 nan 0.000 0.443 383 F N 2.180 121.995 119.950 -0.224 0.000 2.494 383 F HA 0.105 4.635 4.527 0.004 0.000 0.369 383 F C 0.492 176.253 175.800 -0.065 0.000 1.098 383 F CA -0.551 57.261 58.000 -0.313 0.000 1.154 383 F CB 0.277 38.718 39.000 -0.932 0.000 1.103 383 F HN 0.595 nan 8.300 nan 0.000 0.549 384 A N 7.851 130.538 122.820 -0.222 0.000 2.640 384 A HA 0.386 4.709 4.320 0.004 0.000 0.282 384 A C 0.153 177.560 177.584 -0.295 0.000 1.357 384 A CA -0.228 51.710 52.037 -0.165 0.000 0.946 384 A CB -1.053 17.944 19.000 -0.004 0.000 1.065 384 A HN 0.611 nan 8.150 nan 0.000 0.541 385 I N 1.276 121.431 120.570 -0.692 0.000 2.406 385 I HA 0.395 4.567 4.170 0.004 0.000 0.290 385 I C -0.033 175.986 176.117 -0.163 0.000 0.999 385 I CA -0.349 60.672 61.300 -0.466 0.000 1.124 385 I CB 2.165 39.776 38.000 -0.648 0.000 1.289 385 I HN 0.306 nan 8.210 nan 0.000 0.441 386 S N 4.294 119.968 115.700 -0.044 0.000 2.651 386 S HA 0.458 4.931 4.470 0.004 0.000 0.279 386 S C -0.894 173.427 174.600 -0.464 0.000 1.148 386 S CA -0.930 57.159 58.200 -0.184 0.000 0.837 386 S CB 1.997 65.109 63.200 -0.147 0.000 1.138 386 S HN 0.644 nan 8.310 nan 0.000 0.478 387 Q N 0.491 119.746 119.800 -0.908 0.000 2.340 387 Q HA 0.544 4.886 4.340 0.004 0.000 0.249 387 Q C -0.657 175.155 176.000 -0.313 0.000 0.957 387 Q CA -0.195 55.142 55.803 -0.778 0.000 0.882 387 Q CB 0.976 29.210 28.738 -0.840 0.000 1.235 387 Q HN 0.748 nan 8.270 nan 0.000 0.439 388 S N 0.786 116.375 115.700 -0.184 0.000 2.542 388 S HA 0.400 4.873 4.470 0.004 0.000 0.293 388 S C -0.147 174.392 174.600 -0.102 0.000 1.089 388 S CA -0.243 57.881 58.200 -0.127 0.000 0.961 388 S CB 1.539 64.672 63.200 -0.113 0.000 1.062 388 S HN 0.711 nan 8.310 nan 0.000 0.483 389 S N 1.011 116.647 115.700 -0.105 0.000 2.578 389 S HA 0.149 4.622 4.470 0.004 0.000 0.231 389 S C 0.671 175.158 174.600 -0.188 0.000 0.994 389 S CA 0.363 58.502 58.200 -0.102 0.000 0.956 389 S CB -0.112 63.057 63.200 -0.052 0.000 0.870 389 S HN 0.872 nan 8.310 nan 0.000 0.494 390 T N -1.997 112.432 114.554 -0.209 0.000 3.339 390 T HA 0.627 4.980 4.350 0.004 0.000 0.292 390 T C 0.799 175.320 174.700 -0.297 0.000 1.012 390 T CA 0.056 62.008 62.100 -0.247 0.000 0.937 390 T CB 0.082 68.846 68.868 -0.173 0.000 1.164 390 T HN 1.297 nan 8.240 nan 0.000 0.509 391 G N 1.048 109.654 108.800 -0.323 0.000 2.655 391 G HA2 -0.005 3.957 3.960 0.004 0.000 0.680 391 G HA3 -0.005 3.957 3.960 0.004 0.000 0.680 391 G C -0.485 174.320 174.900 -0.158 0.000 1.302 391 G CA -0.655 44.285 45.100 -0.266 0.000 0.872 391 G HN 0.472 nan 8.290 nan 0.000 0.540 392 T N 0.013 114.508 114.554 -0.098 0.000 2.907 392 T HA 0.490 4.842 4.350 0.004 0.000 0.298 392 T C 0.358 175.010 174.700 -0.080 0.000 1.017 392 T CA 0.175 62.242 62.100 -0.055 0.000 1.118 392 T CB 1.321 70.182 68.868 -0.011 0.000 0.948 392 T HN 1.144 nan 8.240 nan 0.000 0.531 393 V N 4.990 124.869 119.914 -0.059 0.000 2.409 393 V HA 0.309 4.431 4.120 0.004 0.000 0.290 393 V C -0.019 176.072 176.094 -0.004 0.000 1.017 393 V CA -0.702 61.570 62.300 -0.047 0.000 0.841 393 V CB 1.364 33.154 31.823 -0.055 0.000 1.003 393 V HN 0.898 nan 8.190 nan 0.000 0.426 394 M N 4.642 124.256 119.600 0.024 0.000 2.497 394 M HA 0.376 4.858 4.480 0.004 0.000 0.336 394 M C 0.990 177.342 176.300 0.086 0.000 1.378 394 M CA 0.183 55.515 55.300 0.054 0.000 1.375 394 M CB 0.431 33.073 32.600 0.071 0.000 1.337 394 M HN 0.790 nan 8.290 nan 0.000 0.461 395 G N 0.978 109.821 108.800 0.071 0.000 2.509 395 G HA2 0.506 4.469 3.960 0.004 0.000 0.269 395 G HA3 0.506 4.469 3.960 0.004 0.000 0.269 395 G C 0.872 175.836 174.900 0.106 0.000 1.416 395 G CA 0.007 45.155 45.100 0.080 0.000 1.052 395 G HN 0.686 nan 8.290 nan 0.000 0.542 396 A N -1.422 121.464 122.820 0.110 0.000 1.933 396 A HA -0.003 4.319 4.320 0.004 0.000 0.218 396 A C 2.527 180.194 177.584 0.137 0.000 1.175 396 A CA 1.951 54.069 52.037 0.135 0.000 0.628 396 A CB -0.776 18.349 19.000 0.208 0.000 0.814 396 A HN 0.507 nan 8.150 nan 0.000 0.444 397 V N 0.425 120.413 119.914 0.123 0.000 2.453 397 V HA -0.271 3.851 4.120 0.004 0.000 0.252 397 V C 2.323 178.500 176.094 0.139 0.000 1.068 397 V CA 1.893 64.264 62.300 0.118 0.000 1.070 397 V CB -0.573 31.310 31.823 0.101 0.000 0.664 397 V HN 0.543 nan 8.190 nan 0.000 0.461 398 I N -1.187 119.480 120.570 0.161 0.000 2.480 398 I HA -0.076 4.097 4.170 0.004 0.000 0.251 398 I C 2.267 178.603 176.117 0.365 0.000 1.124 398 I CA 1.478 62.918 61.300 0.235 0.000 1.444 398 I CB -0.845 37.257 38.000 0.170 0.000 1.098 398 I HN 0.306 nan 8.210 nan 0.000 0.428 399 M N 0.175 119.938 119.600 0.272 0.000 2.319 399 M HA -0.073 4.410 4.480 0.004 0.000 0.265 399 M C 0.485 176.907 176.300 0.203 0.000 1.068 399 M CA 0.744 56.218 55.300 0.289 0.000 1.118 399 M CB -0.286 32.405 32.600 0.153 0.000 1.395 399 M HN 0.103 nan 8.290 nan 0.000 0.435 400 E N 0.494 120.755 120.200 0.101 0.000 2.414 400 E HA 0.127 4.479 4.350 0.004 0.000 0.263 400 E C 0.969 177.504 176.600 -0.110 0.000 1.000 400 E CA 0.508 56.917 56.400 0.014 0.000 0.914 400 E CB 0.259 29.989 29.700 0.049 0.000 0.948 400 E HN 0.498 nan 8.360 nan 0.000 0.444 401 G N 2.664 111.390 108.800 -0.122 0.000 2.184 401 G HA2 -0.302 3.660 3.960 0.004 0.000 0.264 401 G HA3 -0.302 3.660 3.960 0.004 0.000 0.264 401 G C -0.161 174.454 174.900 -0.475 0.000 0.975 401 G CA -0.037 44.902 45.100 -0.268 0.000 0.642 401 G HN 0.441 nan 8.290 nan 0.000 0.536 402 F N -1.266 118.746 119.950 0.103 0.000 2.561 402 F HA 0.648 5.178 4.527 0.004 0.000 0.321 402 F C -0.014 175.858 175.800 0.120 0.000 1.065 402 F CA -1.641 56.433 58.000 0.124 0.000 0.934 402 F CB 1.468 40.580 39.000 0.187 0.000 1.215 402 F HN 0.004 nan 8.300 nan 0.000 0.471 403 Y N 2.554 122.944 120.300 0.150 0.000 2.341 403 Y HA 0.622 5.174 4.550 0.004 0.000 0.340 403 Y C -1.000 174.781 175.900 -0.198 0.000 0.997 403 Y CA -1.187 56.897 58.100 -0.027 0.000 1.149 403 Y CB 0.882 39.311 38.460 -0.052 0.000 1.171 403 Y HN 0.275 nan 8.280 nan 0.000 0.494 404 V N 7.366 126.923 119.914 -0.596 0.000 2.409 404 V HA 0.382 4.504 4.120 0.004 0.000 0.291 404 V C -0.758 174.756 176.094 -0.967 0.000 1.020 404 V CA -1.000 60.784 62.300 -0.860 0.000 0.848 404 V CB 1.433 32.837 31.823 -0.698 0.000 0.990 404 V HN 0.541 nan 8.190 nan 0.000 0.430 405 V N 5.595 124.886 119.914 -1.038 0.000 2.347 405 V HA 0.419 4.541 4.120 0.004 0.000 0.280 405 V C -0.433 175.158 176.094 -0.837 0.000 1.021 405 V CA -0.318 61.511 62.300 -0.786 0.000 0.847 405 V CB 1.113 32.604 31.823 -0.554 0.000 0.990 405 V HN 0.717 nan 8.190 nan 0.000 0.444 406 F N 2.980 122.424 119.950 -0.844 0.000 2.451 406 F HA 0.271 4.801 4.527 0.004 0.000 0.356 406 F C 0.832 176.271 175.800 -0.601 0.000 1.178 406 F CA -0.375 57.058 58.000 -0.944 0.000 1.210 406 F CB 0.415 38.297 39.000 -1.863 0.000 1.504 406 F HN 0.429 nan 8.300 nan 0.000 0.598 407 D N 3.042 123.318 120.400 -0.207 0.000 2.517 407 D HA 0.109 4.751 4.640 0.004 0.000 0.220 407 D C 1.404 177.726 176.300 0.037 0.000 1.158 407 D CA 0.083 54.042 54.000 -0.069 0.000 0.992 407 D CB 0.259 41.030 40.800 -0.049 0.000 1.058 407 D HN 0.434 nan 8.370 nan 0.000 0.516 408 R N 1.616 122.173 120.500 0.095 0.000 2.096 408 R HA -0.097 4.246 4.340 0.004 0.000 0.235 408 R C 2.118 178.531 176.300 0.189 0.000 1.127 408 R CA 1.407 57.653 56.100 0.242 0.000 0.968 408 R CB -0.048 30.435 30.300 0.305 0.000 0.861 408 R HN 0.371 nan 8.270 nan 0.000 0.440 409 A N 1.172 124.073 122.820 0.134 0.000 1.908 409 A HA -0.167 4.156 4.320 0.004 0.000 0.218 409 A C 1.755 179.371 177.584 0.054 0.000 1.181 409 A CA 1.378 53.473 52.037 0.097 0.000 0.627 409 A CB -0.219 18.826 19.000 0.075 0.000 0.818 409 A HN 0.229 nan 8.150 nan 0.000 0.445 410 R N -1.326 119.187 120.500 0.022 0.000 2.507 410 R HA 0.195 4.538 4.340 0.004 0.000 0.298 410 R C -0.499 175.805 176.300 0.006 0.000 0.999 410 R CA -0.099 55.991 56.100 -0.017 0.000 1.082 410 R CB 0.178 30.419 30.300 -0.098 0.000 1.246 410 R HN 0.410 nan 8.270 nan 0.000 0.553 411 K N 1.702 122.141 120.400 0.065 0.000 3.257 411 K HA -0.234 4.088 4.320 0.004 0.000 0.270 411 K C -0.659 176.002 176.600 0.102 0.000 0.984 411 K CA 0.988 57.337 56.287 0.103 0.000 0.739 411 K CB -1.116 31.424 32.500 0.066 0.000 1.351 411 K HN 0.478 nan 8.250 nan 0.000 0.463 412 R N -0.768 119.788 120.500 0.093 0.000 2.710 412 R HA 0.656 4.999 4.340 0.004 0.000 0.270 412 R C -1.017 175.332 176.300 0.080 0.000 1.021 412 R CA -1.125 55.040 56.100 0.109 0.000 0.889 412 R CB 1.343 31.680 30.300 0.061 0.000 1.243 412 R HN 0.054 nan 8.270 nan 0.000 0.464 413 I N 1.174 121.791 120.570 0.079 0.000 2.406 413 I HA 0.447 4.619 4.170 0.004 0.000 0.290 413 I C 0.100 176.106 176.117 -0.185 0.000 0.999 413 I CA -0.966 60.208 61.300 -0.211 0.000 1.124 413 I CB 2.241 40.026 38.000 -0.359 0.000 1.289 413 I HN 0.874 nan 8.210 nan 0.000 0.441 414 G N 5.282 113.765 108.800 -0.529 0.000 2.389 414 G HA2 0.712 4.674 3.960 0.004 0.000 0.328 414 G HA3 0.712 4.674 3.960 0.004 0.000 0.328 414 G C -1.314 173.051 174.900 -0.892 0.000 1.133 414 G CA -0.233 44.340 45.100 -0.879 0.000 0.891 414 G HN 0.339 nan 8.290 nan 0.000 0.485 415 F N 0.526 120.156 119.950 -0.534 0.000 2.540 415 F HA 0.730 5.260 4.527 0.005 0.000 0.317 415 F C 0.429 176.057 175.800 -0.286 0.000 1.104 415 F CA -0.507 57.280 58.000 -0.354 0.000 0.913 415 F CB 2.721 41.572 39.000 -0.248 0.000 1.170 415 F HN 0.715 nan 8.300 nan 0.000 0.450 416 A N 1.571 124.401 122.820 0.017 0.000 2.556 416 A HA 0.763 5.085 4.320 0.004 0.000 0.294 416 A C -1.395 176.384 177.584 0.325 0.000 1.091 416 A CA -0.849 51.246 52.037 0.097 0.000 0.704 416 A CB 1.153 20.059 19.000 -0.157 0.000 1.300 416 A HN 0.449 nan 8.150 nan 0.000 0.406 417 V N 1.701 121.799 119.914 0.308 0.000 2.599 417 V HA 0.258 4.380 4.120 0.004 0.000 0.300 417 V C 1.158 177.348 176.094 0.160 0.000 1.034 417 V CA 0.527 62.970 62.300 0.238 0.000 1.115 417 V CB 1.083 32.946 31.823 0.066 0.000 0.934 417 V HN 0.927 nan 8.190 nan 0.000 0.485 418 S N 4.129 119.887 115.700 0.098 0.000 2.584 418 S HA 0.451 4.923 4.470 0.004 0.000 0.273 418 S C 1.349 175.965 174.600 0.027 0.000 1.311 418 S CA -0.121 58.135 58.200 0.094 0.000 1.034 418 S CB 1.473 64.728 63.200 0.092 0.000 0.939 418 S HN 0.983 nan 8.310 nan 0.000 0.513 419 A N 2.749 125.586 122.820 0.028 0.000 2.024 419 A HA -0.048 4.275 4.320 0.004 0.000 0.220 419 A C 1.514 179.197 177.584 0.164 0.000 1.164 419 A CA 1.312 53.375 52.037 0.043 0.000 0.643 419 A CB -1.275 17.719 19.000 -0.010 0.000 0.806 419 A HN 1.276 nan 8.150 nan 0.000 0.451 420 c N 1.051 119.729 118.600 0.130 0.000 2.136 420 c HA 0.671 5.244 4.570 0.004 0.000 0.381 420 c C 0.009 174.181 174.090 0.136 0.000 1.039 420 c CA -1.144 55.255 56.329 0.118 0.000 1.491 420 c CB -1.776 40.766 42.510 0.052 0.000 1.663 420 c HN 0.537 nan 8.230 nan 0.000 0.470 421 H N 1.630 120.681 119.070 -0.032 0.000 2.499 421 H HA 0.609 5.167 4.556 0.004 0.000 0.340 421 H C 0.601 175.954 175.328 0.041 0.000 1.148 421 H CA -0.413 55.605 56.048 -0.049 0.000 1.215 421 H CB 0.959 30.658 29.762 -0.105 0.000 1.529 421 H HN 0.379 nan 8.280 nan 0.000 0.510 422 V N 0.056 119.950 119.914 -0.033 0.000 2.298 422 V HA 0.002 4.124 4.120 0.004 0.000 0.226 422 V C 1.027 177.055 176.094 -0.109 0.000 1.053 422 V CA 1.085 63.307 62.300 -0.130 0.000 1.029 422 V CB -1.281 30.429 31.823 -0.189 0.000 0.659 422 V HN 1.319 nan 8.190 nan 0.000 0.470 423 H N 2.281 121.205 119.070 -0.243 0.000 3.971 423 H HA -0.162 4.397 4.556 0.004 0.000 0.249 423 H C -0.935 174.269 175.328 -0.208 0.000 0.596 423 H CA 0.471 56.406 56.048 -0.187 0.000 0.746 423 H CB -1.516 28.221 29.762 -0.043 0.000 1.110 423 H HN 0.863 nan 8.280 nan 0.000 0.358 424 D N 1.298 121.494 120.400 -0.340 0.000 2.668 424 D HA 0.211 4.853 4.640 0.004 0.000 0.249 424 D C 1.407 177.563 176.300 -0.240 0.000 1.150 424 D CA -0.030 53.760 54.000 -0.349 0.000 1.090 424 D CB 0.077 40.791 40.800 -0.144 0.000 1.244 424 D HN 0.695 nan 8.370 nan 0.000 0.636 425 E N -0.450 119.577 120.200 -0.287 0.000 2.482 425 E HA -0.040 4.313 4.350 0.004 0.000 0.196 425 E C 0.803 177.152 176.600 -0.418 0.000 1.047 425 E CA 0.631 56.803 56.400 -0.379 0.000 0.869 425 E CB -0.362 29.007 29.700 -0.551 0.000 0.836 425 E HN 0.532 nan 8.360 nan 0.000 0.520 426 F N 0.726 120.698 119.950 0.036 0.000 2.553 426 F HA 0.336 4.866 4.527 0.004 0.000 0.282 426 F C 1.364 177.203 175.800 0.066 0.000 1.089 426 F CA -0.161 57.868 58.000 0.048 0.000 1.411 426 F CB 0.555 39.580 39.000 0.042 0.000 1.125 426 F HN -0.233 nan 8.300 nan 0.000 0.610 427 R N -0.520 120.128 120.500 0.247 0.000 2.771 427 R HA 0.615 4.958 4.340 0.004 0.000 0.274 427 R C -1.240 175.167 176.300 0.178 0.000 0.987 427 R CA -0.590 55.619 56.100 0.181 0.000 0.908 427 R CB 2.229 32.621 30.300 0.154 0.000 1.213 427 R HN -0.195 nan 8.270 nan 0.000 0.468 428 T N 0.797 115.421 114.554 0.116 0.000 2.916 428 T HA 0.442 4.794 4.350 0.004 0.000 0.298 428 T C -0.464 174.259 174.700 0.039 0.000 1.031 428 T CA -0.670 61.466 62.100 0.060 0.000 0.993 428 T CB 1.886 70.719 68.868 -0.058 0.000 1.045 428 T HN 0.716 nan 8.240 nan 0.000 0.454 429 A N 2.135 124.966 122.820 0.019 0.000 2.520 429 A HA 0.687 5.009 4.320 0.004 0.000 0.235 429 A C 0.403 178.033 177.584 0.075 0.000 1.065 429 A CA -0.083 51.970 52.037 0.027 0.000 0.764 429 A CB -0.153 18.767 19.000 -0.133 0.000 1.002 429 A HN 1.227 nan 8.150 nan 0.000 0.502 430 A N 0.903 123.838 122.820 0.192 0.000 2.556 430 A HA 0.676 4.999 4.320 0.004 0.000 0.294 430 A C -1.120 176.593 177.584 0.216 0.000 1.091 430 A CA -0.449 51.690 52.037 0.170 0.000 0.704 430 A CB 1.556 20.604 19.000 0.079 0.000 1.300 430 A HN 1.372 nan 8.150 nan 0.000 0.406 431 V N 2.120 122.128 119.914 0.156 0.000 2.483 431 V HA 0.651 4.774 4.120 0.004 0.000 0.297 431 V C -0.546 175.540 176.094 -0.013 0.000 1.027 431 V CA -0.320 62.011 62.300 0.050 0.000 0.855 431 V CB 1.157 33.052 31.823 0.120 0.000 0.995 431 V HN 1.053 nan 8.190 nan 0.000 0.424 432 E N 3.505 123.578 120.200 -0.211 0.000 2.392 432 E HA 0.865 5.217 4.350 0.004 0.000 0.279 432 E C -0.415 175.836 176.600 -0.582 0.000 0.964 432 E CA -0.824 55.411 56.400 -0.276 0.000 0.777 432 E CB 2.782 32.461 29.700 -0.035 0.000 1.249 432 E HN 0.807 nan 8.360 nan 0.000 0.449 433 G N 0.823 109.166 108.800 -0.762 0.000 2.427 433 G HA2 0.508 4.471 3.960 0.004 0.000 0.306 433 G HA3 0.508 4.471 3.960 0.004 0.000 0.306 433 G C -2.978 171.674 174.900 -0.412 0.000 1.280 433 G CA -0.686 43.857 45.100 -0.928 0.000 0.837 433 G HN 0.522 nan 8.290 nan 0.000 0.482 434 P HA 0.720 nan 4.420 nan 0.000 0.281 434 P C -1.503 175.508 177.300 -0.481 0.000 1.264 434 P CA -0.398 62.563 63.100 -0.231 0.000 0.824 434 P CB 1.283 33.074 31.700 0.153 0.000 1.092 435 F N -0.813 119.153 119.950 0.026 0.000 2.561 435 F HA 0.449 4.978 4.527 0.004 0.000 0.321 435 F C 0.121 175.955 175.800 0.056 0.000 1.065 435 F CA -0.915 57.120 58.000 0.058 0.000 0.934 435 F CB 2.063 41.134 39.000 0.118 0.000 1.215 435 F HN -0.059 nan 8.300 nan 0.000 0.471 436 V N 1.110 121.153 119.914 0.216 0.000 2.628 436 V HA 0.556 4.678 4.120 0.004 0.000 0.306 436 V C -0.478 175.669 176.094 0.089 0.000 1.045 436 V CA -0.617 61.760 62.300 0.128 0.000 0.905 436 V CB 2.085 33.960 31.823 0.087 0.000 0.997 436 V HN 0.797 nan 8.190 nan 0.000 0.436 437 T N 3.585 118.175 114.554 0.059 0.000 2.792 437 T HA 0.508 4.861 4.350 0.004 0.000 0.280 437 T C 0.946 175.659 174.700 0.021 0.000 0.990 437 T CA 0.055 62.168 62.100 0.021 0.000 0.960 437 T CB 1.527 70.397 68.868 0.004 0.000 0.939 437 T HN 0.646 nan 8.240 nan 0.000 0.439 438 L N 1.321 122.551 121.223 0.010 0.000 2.179 438 L HA 0.230 4.573 4.340 0.004 0.000 0.208 438 L C 1.225 178.098 176.870 0.006 0.000 1.096 438 L CA 1.138 55.985 54.840 0.011 0.000 0.779 438 L CB -0.856 41.207 42.059 0.007 0.000 0.922 438 L HN 0.750 nan 8.230 nan 0.000 0.443 439 D N -0.543 119.856 120.400 -0.001 0.000 2.401 439 D HA 0.172 4.814 4.640 0.004 0.000 0.254 439 D C 0.707 177.010 176.300 0.004 0.000 1.192 439 D CA -0.088 53.911 54.000 -0.003 0.000 0.885 439 D CB 1.373 42.166 40.800 -0.010 0.000 1.147 439 D HN 0.328 nan 8.370 nan 0.000 0.478 440 M N 2.393 121.996 119.600 0.005 0.000 2.561 440 M HA 0.066 4.548 4.480 0.004 0.000 0.238 440 M C 0.520 176.825 176.300 0.008 0.000 1.131 440 M CA 0.064 55.370 55.300 0.010 0.000 1.046 440 M CB -0.325 32.280 32.600 0.009 0.000 1.532 440 M HN 0.436 nan 8.290 nan 0.000 0.497 441 E N 1.294 121.496 120.200 0.003 0.000 2.452 441 E HA -0.089 4.264 4.350 0.004 0.000 0.261 441 E C -0.512 176.095 176.600 0.012 0.000 0.987 441 E CA -0.078 56.322 56.400 0.001 0.000 0.926 441 E CB 0.512 30.207 29.700 -0.007 0.000 0.934 441 E HN 0.176 nan 8.360 nan 0.000 0.452 442 D N 3.250 123.657 120.400 0.012 0.000 2.348 442 D HA 0.010 4.652 4.640 0.004 0.000 0.253 442 D C -0.167 176.153 176.300 0.034 0.000 1.161 442 D CA -0.398 53.617 54.000 0.025 0.000 0.876 442 D CB 0.675 41.486 40.800 0.019 0.000 1.160 442 D HN 0.386 nan 8.370 nan 0.000 0.459 443 c N 3.603 122.236 118.600 0.055 0.000 2.626 443 c HA 0.363 4.935 4.570 0.004 0.000 0.266 443 c C 1.403 175.558 174.090 0.109 0.000 1.317 443 c CA -0.039 56.335 56.329 0.076 0.000 1.716 443 c CB -1.089 41.477 42.510 0.094 0.000 1.819 443 c HN 0.715 nan 8.230 nan 0.000 0.578 444 G N -1.239 107.622 108.800 0.102 0.000 2.442 444 G HA2 0.226 4.188 3.960 0.004 0.000 0.249 444 G HA3 0.226 4.188 3.960 0.004 0.000 0.249 444 G C 0.179 175.174 174.900 0.158 0.000 1.263 444 G CA -0.028 45.154 45.100 0.137 0.000 0.846 444 G HN 0.414 nan 8.290 nan 0.000 0.555 445 Y N 2.023 122.379 120.300 0.093 0.000 2.220 445 Y HA 0.021 4.574 4.550 0.004 0.000 0.291 445 Y C 1.454 177.403 175.900 0.081 0.000 1.129 445 Y CA 0.924 59.085 58.100 0.103 0.000 1.161 445 Y CB 0.211 38.769 38.460 0.164 0.000 0.997 445 Y HN 0.446 nan 8.280 nan 0.000 0.522 446 N N -0.052 118.706 118.700 0.097 0.000 2.476 446 N HA 0.556 5.299 4.740 0.004 0.000 0.276 446 N C -0.285 175.211 175.510 -0.024 0.000 1.204 446 N CA 0.818 53.864 53.050 -0.007 0.000 0.974 446 N CB 1.415 39.942 38.487 0.067 0.000 1.204 446 N HN 0.167 nan 8.380 nan 0.000 0.543 447 I N 0.000 120.545 120.570 -0.042 0.000 2.984 447 I HA 0.000 4.172 4.170 0.004 0.000 0.288 447 I CA 0.000 nan 61.300 nan 0.000 1.566 447 I CB 0.000 nan 38.000 nan 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494