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 2viz_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 XXXXXXXXXX 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 0.000 176.664 176.600 0.107 0.000 1.382 62 E CA 0.000 56.451 56.400 0.085 0.000 0.976 62 E CB 0.000 29.752 29.700 0.087 0.000 0.812 63 M N 1.345 120.998 119.600 0.088 0.000 2.492 63 M HA 0.214 4.696 4.480 0.004 0.000 0.255 63 M C 0.452 176.789 176.300 0.062 0.000 1.139 63 M CA 0.178 55.533 55.300 0.092 0.000 1.096 63 M CB 0.969 33.628 32.600 0.099 0.000 1.360 63 M HN -0.098 nan 8.290 nan 0.000 0.480 64 V N 2.897 122.837 119.914 0.044 0.000 2.599 64 V HA -0.078 4.044 4.120 0.004 0.000 0.300 64 V C 0.231 176.321 176.094 -0.007 0.000 1.034 64 V CA 0.571 62.882 62.300 0.018 0.000 1.115 64 V CB 0.183 32.010 31.823 0.006 0.000 0.934 64 V HN 0.530 nan 8.190 nan 0.000 0.485 65 D N 2.887 123.278 120.400 -0.016 0.000 2.981 65 D HA -0.159 4.483 4.640 0.004 0.000 0.223 65 D C 0.847 177.103 176.300 -0.072 0.000 1.151 65 D CA 1.192 55.168 54.000 -0.041 0.000 0.827 65 D CB -1.082 39.688 40.800 -0.049 0.000 1.101 65 D HN 0.932 nan 8.370 nan 0.000 0.426 66 N N 0.124 118.796 118.700 -0.048 0.000 2.336 66 N HA 0.003 4.746 4.740 0.004 0.000 0.189 66 N C 0.405 175.882 175.510 -0.055 0.000 1.113 66 N CA 0.144 53.156 53.050 -0.063 0.000 0.858 66 N CB 0.181 38.683 38.487 0.025 0.000 0.970 66 N HN 0.341 nan 8.380 nan 0.000 0.471 67 L N 0.207 121.394 121.223 -0.060 0.000 2.331 67 L HA 0.544 4.887 4.340 0.004 0.000 0.275 67 L C 0.337 177.104 176.870 -0.171 0.000 1.022 67 L CA -0.871 53.914 54.840 -0.092 0.000 0.812 67 L CB 1.705 43.763 42.059 -0.001 0.000 1.257 67 L HN -0.084 nan 8.230 nan 0.000 0.435 68 R N 0.515 120.746 120.500 -0.449 0.000 2.888 68 R HA 0.880 5.222 4.340 0.004 0.000 0.266 68 R C -0.406 175.497 176.300 -0.662 0.000 1.020 68 R CA -0.610 55.170 56.100 -0.533 0.000 0.963 68 R CB 2.229 32.153 30.300 -0.627 0.000 1.197 68 R HN 0.854 nan 8.270 nan 0.000 0.481 69 G N 0.783 109.324 108.800 -0.431 0.000 2.331 69 G HA2 -0.009 3.954 3.960 0.004 0.000 0.402 69 G HA3 -0.009 3.954 3.960 0.004 0.000 0.402 69 G C -1.649 172.848 174.900 -0.671 0.000 1.275 69 G CA -0.956 43.889 45.100 -0.426 0.000 1.003 69 G HN 0.413 nan 8.290 nan 0.000 0.500 70 K N -0.963 119.030 120.400 -0.677 0.000 2.533 70 K HA 0.603 4.925 4.320 0.004 0.000 0.272 70 K C 1.426 177.817 176.600 -0.348 0.000 0.985 70 K CA -0.269 55.716 56.287 -0.504 0.000 0.876 70 K CB 1.893 34.290 32.500 -0.171 0.000 1.452 70 K HN 0.816 nan 8.250 nan 0.000 0.439 71 S N -0.353 115.323 115.700 -0.040 0.000 2.400 71 S HA -0.144 4.329 4.470 0.004 0.000 0.232 71 S C 1.778 176.419 174.600 0.069 0.000 1.025 71 S CA 1.419 59.697 58.200 0.131 0.000 0.993 71 S CB -0.523 62.778 63.200 0.168 0.000 0.808 71 S HN 0.846 nan 8.310 nan 0.000 0.478 72 G N 0.442 109.262 108.800 0.034 0.000 2.448 72 G HA2 0.013 3.975 3.960 0.004 0.000 0.218 72 G HA3 0.013 3.975 3.960 0.004 0.000 0.218 72 G C 1.440 176.370 174.900 0.050 0.000 1.135 72 G CA 0.443 45.566 45.100 0.039 0.000 0.784 72 G HN 0.625 nan 8.290 nan 0.000 0.543 73 Q N -0.989 118.842 119.800 0.051 0.000 2.185 73 Q HA 0.378 4.720 4.340 0.004 0.000 0.234 73 Q C 0.617 176.774 176.000 0.262 0.000 0.819 73 Q CA 0.243 56.129 55.803 0.138 0.000 0.961 73 Q CB 1.843 30.641 28.738 0.100 0.000 1.140 73 Q HN 0.440 nan 8.270 nan 0.000 0.492 74 G N 0.719 109.574 108.800 0.092 0.000 2.617 74 G HA2 -0.177 3.786 3.960 0.004 0.000 0.686 74 G HA3 -0.177 3.786 3.960 0.004 0.000 0.686 74 G C -1.493 173.389 174.900 -0.029 0.000 1.214 74 G CA -1.004 44.125 45.100 0.048 0.000 0.796 74 G HN 0.089 nan 8.290 nan 0.000 0.654 75 Y N 0.437 120.730 120.300 -0.011 0.000 2.342 75 Y HA 0.682 5.235 4.550 0.004 0.000 0.334 75 Y C 0.729 176.605 175.900 -0.039 0.000 1.067 75 Y CA -0.130 57.938 58.100 -0.053 0.000 1.128 75 Y CB 1.670 40.083 38.460 -0.079 0.000 1.200 75 Y HN 0.781 nan 8.280 nan 0.000 0.464 76 Y N 0.259 120.604 120.300 0.076 0.000 2.545 76 Y HA 0.814 5.366 4.550 0.004 0.000 0.348 76 Y C -1.674 174.251 175.900 0.042 0.000 1.002 76 Y CA -1.681 56.430 58.100 0.018 0.000 1.039 76 Y CB 0.928 39.426 38.460 0.063 0.000 1.271 76 Y HN 0.413 nan 8.280 nan 0.000 0.467 77 V N 1.748 121.780 119.914 0.196 0.000 2.864 77 V HA 0.409 4.531 4.120 0.004 0.000 0.314 77 V C -0.716 175.488 176.094 0.184 0.000 1.073 77 V CA -0.864 61.510 62.300 0.123 0.000 0.956 77 V CB 1.829 33.669 31.823 0.029 0.000 1.023 77 V HN 0.983 nan 8.190 nan 0.000 0.435 78 E N 4.954 125.260 120.200 0.178 0.000 2.338 78 E HA 0.475 4.828 4.350 0.004 0.000 0.272 78 E C -0.829 175.827 176.600 0.094 0.000 1.029 78 E CA -0.220 56.281 56.400 0.168 0.000 0.872 78 E CB 0.868 30.695 29.700 0.212 0.000 1.015 78 E HN 0.665 nan 8.360 nan 0.000 0.417 79 M N 1.970 121.608 119.600 0.062 0.000 2.631 79 M HA 0.333 4.816 4.480 0.004 0.000 0.288 79 M C -0.576 175.741 176.300 0.029 0.000 1.260 79 M CA -0.971 54.336 55.300 0.012 0.000 0.842 79 M CB 2.441 35.015 32.600 -0.044 0.000 1.743 79 M HN 0.544 nan 8.290 nan 0.000 0.461 80 T N -0.408 114.157 114.554 0.018 0.000 2.887 80 T HA 0.831 5.184 4.350 0.004 0.000 0.288 80 T C -0.665 174.054 174.700 0.032 0.000 1.021 80 T CA -0.783 61.333 62.100 0.026 0.000 1.000 80 T CB 1.587 70.470 68.868 0.024 0.000 1.034 80 T HN 0.676 nan 8.240 nan 0.000 0.467 81 V N -1.129 118.795 119.914 0.017 0.000 2.789 81 V HA 0.987 5.110 4.120 0.004 0.000 0.311 81 V C 0.456 176.592 176.094 0.070 0.000 1.073 81 V CA 0.069 62.363 62.300 -0.009 0.000 0.921 81 V CB 0.596 32.268 31.823 -0.251 0.000 1.009 81 V HN 1.996 nan 8.190 nan 0.000 0.426 82 G N 2.883 111.758 108.800 0.125 0.000 2.756 82 G HA2 0.138 4.100 3.960 0.004 0.000 0.678 82 G HA3 0.138 4.100 3.960 0.004 0.000 0.678 82 G C -0.435 174.540 174.900 0.125 0.000 1.349 82 G CA -0.304 44.911 45.100 0.192 0.000 0.847 82 G HN 1.740 nan 8.290 nan 0.000 0.548 83 S N 2.478 118.248 115.700 0.118 0.000 2.707 83 S HA 0.708 5.181 4.470 0.004 0.000 0.303 83 S C -2.150 172.488 174.600 0.063 0.000 1.132 83 S CA -0.596 57.651 58.200 0.078 0.000 1.046 83 S CB 2.650 65.892 63.200 0.071 0.000 1.004 83 S HN 0.790 nan 8.310 nan 0.000 0.483 84 P HA 0.314 nan 4.420 nan 0.000 0.272 84 P C -2.924 174.405 177.300 0.048 0.000 1.240 84 P CA -1.704 61.419 63.100 0.039 0.000 0.791 84 P CB -0.817 30.897 31.700 0.024 0.000 0.978 85 P HA 0.130 nan 4.420 nan 0.000 0.267 85 P C -0.551 176.773 177.300 0.040 0.000 1.205 85 P CA 0.552 63.677 63.100 0.042 0.000 0.765 85 P CB 0.143 31.859 31.700 0.028 0.000 0.828 86 Q N 1.480 121.312 119.800 0.054 0.000 2.325 86 Q HA 0.312 4.655 4.340 0.004 0.000 0.262 86 Q C -0.279 175.742 176.000 0.034 0.000 0.968 86 Q CA -0.457 55.374 55.803 0.046 0.000 0.877 86 Q CB 1.059 29.849 28.738 0.086 0.000 1.253 86 Q HN 0.347 nan 8.270 nan 0.000 0.448 87 T N 3.857 118.425 114.554 0.025 0.000 2.832 87 T HA 0.456 4.809 4.350 0.004 0.000 0.296 87 T C -0.227 174.492 174.700 0.033 0.000 0.968 87 T CA -0.085 62.033 62.100 0.030 0.000 1.107 87 T CB 0.219 69.105 68.868 0.030 0.000 0.916 87 T HN 0.329 nan 8.240 nan 0.000 0.517 88 L N 3.346 124.597 121.223 0.046 0.000 2.434 88 L HA 0.456 4.799 4.340 0.004 0.000 0.260 88 L C -0.116 176.802 176.870 0.080 0.000 0.983 88 L CA -1.022 53.851 54.840 0.054 0.000 0.820 88 L CB 2.317 44.407 42.059 0.052 0.000 1.361 88 L HN 0.557 nan 8.230 nan 0.000 0.410 89 N N 2.445 121.188 118.700 0.072 0.000 2.455 89 N HA 0.521 5.263 4.740 0.004 0.000 0.280 89 N C -1.163 174.434 175.510 0.146 0.000 1.055 89 N CA -0.537 52.571 53.050 0.097 0.000 0.961 89 N CB 1.300 39.712 38.487 -0.124 0.000 1.121 89 N HN 0.240 nan 8.380 nan 0.000 0.476 90 I N 3.028 123.703 120.570 0.176 0.000 2.447 90 I HA 0.225 4.397 4.170 0.004 0.000 0.287 90 I C -0.051 176.090 176.117 0.039 0.000 1.023 90 I CA -0.661 60.713 61.300 0.123 0.000 1.083 90 I CB 1.487 39.552 38.000 0.108 0.000 1.245 90 I HN 0.488 nan 8.210 nan 0.000 0.434 91 L N 6.943 128.056 121.223 -0.184 0.000 2.455 91 L HA 0.244 4.587 4.340 0.004 0.000 0.272 91 L C -0.378 176.367 176.870 -0.209 0.000 1.174 91 L CA -0.115 54.506 54.840 -0.365 0.000 0.869 91 L CB 0.893 42.342 42.059 -1.017 0.000 1.130 91 L HN 0.316 nan 8.230 nan 0.000 0.474 92 V N 4.597 124.426 119.914 -0.142 0.000 2.385 92 V HA 0.206 4.329 4.120 0.004 0.000 0.269 92 V C -0.368 175.637 176.094 -0.148 0.000 1.043 92 V CA -0.245 61.964 62.300 -0.152 0.000 0.906 92 V CB 1.091 32.830 31.823 -0.140 0.000 0.995 92 V HN 0.698 nan 8.190 nan 0.000 0.467 93 D N 3.277 123.590 120.400 -0.145 0.000 2.440 93 D HA 0.220 4.862 4.640 0.004 0.000 0.252 93 D C 1.102 177.368 176.300 -0.057 0.000 1.180 93 D CA -0.216 53.729 54.000 -0.091 0.000 0.894 93 D CB 1.739 42.495 40.800 -0.074 0.000 1.111 93 D HN 0.585 nan 8.370 nan 0.000 0.544 94 T N -0.158 114.364 114.554 -0.053 0.000 3.160 94 T HA 0.132 4.484 4.350 0.004 0.000 0.257 94 T C 1.484 176.311 174.700 0.211 0.000 1.147 94 T CA 0.318 62.442 62.100 0.040 0.000 1.064 94 T CB 0.159 68.935 68.868 -0.154 0.000 0.949 94 T HN 0.296 nan 8.240 nan 0.000 0.526 95 G N 0.777 109.664 108.800 0.146 0.000 3.233 95 G HA2 0.449 4.412 3.960 0.004 0.000 0.234 95 G HA3 0.449 4.412 3.960 0.004 0.000 0.234 95 G C 0.286 175.303 174.900 0.196 0.000 1.137 95 G CA 0.111 45.334 45.100 0.205 0.000 0.763 95 G HN 0.779 nan 8.290 nan 0.000 0.549 96 S N -2.024 113.753 115.700 0.128 0.000 2.688 96 S HA 0.646 5.119 4.470 0.004 0.000 0.275 96 S C -0.098 174.539 174.600 0.062 0.000 1.175 96 S CA -0.204 58.061 58.200 0.109 0.000 0.818 96 S CB 1.703 65.067 63.200 0.273 0.000 1.157 96 S HN -0.045 nan 8.310 nan 0.000 0.482 97 S N 0.096 115.834 115.700 0.064 0.000 2.960 97 S HA 0.382 4.855 4.470 0.004 0.000 0.256 97 S C -0.622 174.059 174.600 0.136 0.000 1.017 97 S CA -0.459 57.781 58.200 0.067 0.000 1.144 97 S CB -0.350 62.861 63.200 0.018 0.000 1.109 97 S HN 0.678 nan 8.310 nan 0.000 0.638 98 N N 1.369 120.184 118.700 0.191 0.000 2.430 98 N HA 0.461 5.203 4.740 0.004 0.000 0.292 98 N C -1.245 174.469 175.510 0.339 0.000 1.051 98 N CA -0.413 52.798 53.050 0.268 0.000 0.917 98 N CB 1.012 39.690 38.487 0.319 0.000 1.164 98 N HN 0.297 nan 8.380 nan 0.000 0.484 99 F N 2.238 122.268 119.950 0.132 0.000 2.411 99 F HA 0.663 5.192 4.527 0.003 0.000 0.355 99 F C -0.343 175.470 175.800 0.021 0.000 1.117 99 F CA -0.608 57.424 58.000 0.054 0.000 1.139 99 F CB 0.390 39.413 39.000 0.038 0.000 1.120 99 F HN 0.455 nan 8.300 nan 0.000 0.493 100 A N 5.692 128.333 122.820 -0.299 0.000 2.515 100 A HA 0.738 5.060 4.320 0.004 0.000 0.298 100 A C -1.518 175.772 177.584 -0.490 0.000 1.059 100 A CA -0.517 51.193 52.037 -0.545 0.000 0.698 100 A CB 1.702 20.216 19.000 -0.810 0.000 1.289 100 A HN 1.022 nan 8.150 nan 0.000 0.404 101 V N -0.621 119.034 119.914 -0.433 0.000 2.925 101 V HA 0.914 5.036 4.120 0.004 0.000 0.311 101 V C 0.419 176.516 176.094 0.006 0.000 1.104 101 V CA -0.266 61.935 62.300 -0.164 0.000 0.954 101 V CB 1.212 32.886 31.823 -0.248 0.000 1.022 101 V HN 1.834 nan 8.190 nan 0.000 0.427 102 G N 1.726 110.642 108.800 0.193 0.000 2.265 102 G HA2 0.499 4.462 3.960 0.004 0.000 0.240 102 G HA3 0.499 4.462 3.960 0.004 0.000 0.240 102 G C 0.558 175.546 174.900 0.147 0.000 1.270 102 G CA 0.254 45.450 45.100 0.160 0.000 0.901 102 G HN 2.028 nan 8.290 nan 0.000 0.507 103 A N 1.280 124.150 122.820 0.084 0.000 2.661 103 A HA 0.781 5.103 4.320 0.004 0.000 0.278 103 A C 0.664 178.200 177.584 -0.080 0.000 1.090 103 A CA 0.865 52.974 52.037 0.120 0.000 0.969 103 A CB 0.165 19.214 19.000 0.081 0.000 1.240 103 A HN 1.949 nan 8.150 nan 0.000 0.578 104 A N 0.001 122.588 122.820 -0.387 0.000 2.606 104 A HA 0.762 5.084 4.320 0.004 0.000 0.293 104 A C -3.304 173.733 177.584 -0.911 0.000 1.082 104 A CA -1.430 50.193 52.037 -0.691 0.000 0.685 104 A CB 0.506 19.341 19.000 -0.276 0.000 1.284 104 A HN 0.000 nan 8.150 nan 0.000 0.408 105 P HA 0.241 nan 4.420 nan 0.000 0.265 105 P C -0.794 176.362 177.300 -0.239 0.000 1.187 105 P CA 0.632 63.425 63.100 -0.511 0.000 0.766 105 P CB 0.199 31.733 31.700 -0.276 0.000 0.820 106 H N 2.900 121.794 119.070 -0.293 0.000 2.996 106 H HA 0.225 4.784 4.556 0.004 0.000 0.368 106 H C -2.159 173.011 175.328 -0.263 0.000 1.185 106 H CA -1.904 53.985 56.048 -0.265 0.000 1.160 106 H CB 2.093 31.676 29.762 -0.299 0.000 1.820 106 H HN 0.133 nan 8.280 nan 0.000 0.547 107 P HA -0.054 nan 4.420 nan 0.000 0.219 107 P C 0.801 178.092 177.300 -0.015 0.000 1.146 107 P CA 1.348 64.228 63.100 -0.367 0.000 0.808 107 P CB -0.008 31.328 31.700 -0.605 0.000 0.779 108 F N -2.157 117.848 119.950 0.091 0.000 2.695 108 F HA 0.196 4.725 4.527 0.004 0.000 0.303 108 F C 0.866 176.439 175.800 -0.378 0.000 1.091 108 F CA -0.656 57.277 58.000 -0.111 0.000 1.300 108 F CB 0.292 39.276 39.000 -0.027 0.000 1.071 108 F HN -0.229 nan 8.300 nan 0.000 0.578 109 L N 0.107 121.223 121.223 -0.177 0.000 2.275 109 L HA 0.246 4.589 4.340 0.004 0.000 0.288 109 L C 0.720 177.450 176.870 -0.233 0.000 1.046 109 L CA -0.390 54.257 54.840 -0.322 0.000 0.805 109 L CB 1.227 43.084 42.059 -0.337 0.000 1.193 109 L HN 0.131 nan 8.230 nan 0.000 0.426 110 H N 2.303 121.329 119.070 -0.073 0.000 2.482 110 H HA 0.083 4.642 4.556 0.004 0.000 0.286 110 H C 0.113 175.429 175.328 -0.019 0.000 1.017 110 H CA 0.402 56.425 56.048 -0.042 0.000 1.322 110 H CB 0.302 30.025 29.762 -0.065 0.000 1.426 110 H HN 0.489 nan 8.280 nan 0.000 0.546 111 R N -0.844 119.711 120.500 0.092 0.000 2.716 111 R HA 0.365 4.708 4.340 0.004 0.000 0.271 111 R C -1.875 174.485 176.300 0.100 0.000 1.028 111 R CA -1.114 55.006 56.100 0.033 0.000 0.883 111 R CB 1.438 31.728 30.300 -0.016 0.000 1.250 111 R HN 0.120 nan 8.270 nan 0.000 0.465 112 Y N -2.169 118.115 120.300 -0.027 0.000 2.670 112 Y HA 0.502 5.055 4.550 0.005 0.000 0.334 112 Y C -1.515 174.422 175.900 0.061 0.000 1.185 112 Y CA -1.715 56.377 58.100 -0.013 0.000 1.053 112 Y CB 0.680 39.108 38.460 -0.054 0.000 1.298 112 Y HN 0.592 nan 8.280 nan 0.000 0.459 113 Y N 2.904 123.265 120.300 0.102 0.000 2.496 113 Y HA 0.275 4.827 4.550 0.003 0.000 0.334 113 Y C -0.478 175.437 175.900 0.025 0.000 1.080 113 Y CA -0.657 57.447 58.100 0.007 0.000 1.355 113 Y CB 0.729 39.181 38.460 -0.012 0.000 1.193 113 Y HN 0.664 nan 8.280 nan 0.000 0.523 114 Q N 7.501 127.197 119.800 -0.174 0.000 2.466 114 Q HA 0.253 4.596 4.340 0.004 0.000 0.242 114 Q C 0.885 176.584 176.000 -0.501 0.000 1.046 114 Q CA -0.438 55.191 55.803 -0.291 0.000 0.841 114 Q CB 1.011 29.619 28.738 -0.217 0.000 1.193 114 Q HN 0.827 nan 8.270 nan 0.000 0.508 115 R N 1.103 121.133 120.500 -0.783 0.000 2.120 115 R HA -0.186 4.157 4.340 0.004 0.000 0.234 115 R C 2.176 178.186 176.300 -0.483 0.000 1.123 115 R CA 1.404 56.938 56.100 -0.944 0.000 0.975 115 R CB 0.136 29.662 30.300 -1.291 0.000 0.866 115 R HN 0.593 nan 8.270 nan 0.000 0.446 116 Q N 0.962 120.574 119.800 -0.313 0.000 2.291 116 Q HA -0.137 4.206 4.340 0.004 0.000 0.205 116 Q C 1.557 177.499 176.000 -0.096 0.000 0.970 116 Q CA 1.409 57.118 55.803 -0.157 0.000 0.876 116 Q CB -0.097 28.575 28.738 -0.111 0.000 0.935 116 Q HN 0.431 nan 8.270 nan 0.000 0.455 117 L N 0.922 122.079 121.223 -0.110 0.000 2.558 117 L HA 0.187 4.530 4.340 0.004 0.000 0.225 117 L C 0.962 177.827 176.870 -0.009 0.000 1.128 117 L CA -0.080 54.728 54.840 -0.053 0.000 0.868 117 L CB 0.308 42.332 42.059 -0.058 0.000 1.006 117 L HN 0.014 nan 8.230 nan 0.000 0.454 118 S N -0.602 115.098 115.700 -0.001 0.000 2.433 118 S HA 0.175 4.647 4.470 0.004 0.000 0.310 118 S C 1.172 175.838 174.600 0.110 0.000 1.097 118 S CA -0.482 57.768 58.200 0.084 0.000 1.103 118 S CB 1.289 64.591 63.200 0.170 0.000 0.992 118 S HN 0.295 nan 8.310 nan 0.000 0.469 119 S N 2.960 118.716 115.700 0.093 0.000 2.489 119 S HA -0.070 4.403 4.470 0.004 0.000 0.228 119 S C 1.405 176.066 174.600 0.102 0.000 0.995 119 S CA 0.991 59.242 58.200 0.085 0.000 0.934 119 S CB -0.598 62.636 63.200 0.057 0.000 0.771 119 S HN 0.832 nan 8.310 nan 0.000 0.522 120 T N -2.372 112.259 114.554 0.127 0.000 3.069 120 T HA 0.219 4.572 4.350 0.004 0.000 0.252 120 T C 0.303 175.095 174.700 0.153 0.000 1.053 120 T CA -0.559 61.610 62.100 0.116 0.000 0.964 120 T CB -0.713 68.217 68.868 0.103 0.000 1.005 120 T HN 0.434 nan 8.240 nan 0.000 0.532 121 Y N 3.263 123.615 120.300 0.087 0.000 2.620 121 Y HA 0.359 4.911 4.550 0.003 0.000 0.330 121 Y C 0.437 176.379 175.900 0.069 0.000 1.186 121 Y CA -0.948 57.213 58.100 0.103 0.000 1.467 121 Y CB 0.457 38.967 38.460 0.083 0.000 1.262 121 Y HN 0.024 nan 8.280 nan 0.000 0.550 122 R N 5.707 125.806 120.500 -0.669 0.000 2.476 122 R HA 0.187 4.530 4.340 0.004 0.000 0.305 122 R C -1.654 174.123 176.300 -0.871 0.000 0.965 122 R CA -0.725 55.002 56.100 -0.621 0.000 0.867 122 R CB 1.025 31.180 30.300 -0.242 0.000 1.176 122 R HN 0.871 nan 8.270 nan 0.000 0.447 123 D N 3.963 123.934 120.400 -0.715 0.000 2.351 123 D HA 0.084 4.726 4.640 0.004 0.000 0.251 123 D C 0.791 177.014 176.300 -0.129 0.000 1.137 123 D CA -0.136 53.674 54.000 -0.315 0.000 0.879 123 D CB 1.094 41.878 40.800 -0.026 0.000 1.181 123 D HN 0.584 nan 8.370 nan 0.000 0.448 124 L N 3.387 124.583 121.223 -0.045 0.000 2.607 124 L HA 0.233 4.575 4.340 0.004 0.000 0.228 124 L C 0.820 177.700 176.870 0.017 0.000 1.123 124 L CA -0.167 54.668 54.840 -0.010 0.000 0.890 124 L CB -0.144 41.925 42.059 0.016 0.000 1.103 124 L HN 0.493 nan 8.230 nan 0.000 0.468 125 R N 0.579 121.098 120.500 0.032 0.000 3.336 125 R HA -0.200 4.143 4.340 0.004 0.000 0.260 125 R C -0.319 176.006 176.300 0.042 0.000 1.032 125 R CA 0.417 56.541 56.100 0.039 0.000 0.693 125 R CB -1.509 28.806 30.300 0.025 0.000 1.134 125 R HN 0.085 nan 8.270 nan 0.000 0.433 126 K N -0.063 120.370 120.400 0.056 0.000 2.550 126 K HA 0.476 4.799 4.320 0.004 0.000 0.252 126 K C -0.224 176.422 176.600 0.077 0.000 0.943 126 K CA 0.001 56.322 56.287 0.057 0.000 0.806 126 K CB 1.909 34.440 32.500 0.052 0.000 1.289 126 K HN 0.166 nan 8.250 nan 0.000 0.435 127 G N 1.101 109.945 108.800 0.074 0.000 2.528 127 G HA2 0.618 4.581 3.960 0.004 0.000 0.289 127 G HA3 0.618 4.581 3.960 0.004 0.000 0.289 127 G C -1.228 173.735 174.900 0.105 0.000 1.192 127 G CA -0.433 44.724 45.100 0.095 0.000 0.921 127 G HN 0.568 nan 8.290 nan 0.000 0.512 128 V N 0.138 120.138 119.914 0.144 0.000 2.969 128 V HA 0.687 4.810 4.120 0.004 0.000 0.304 128 V C -2.105 174.060 176.094 0.118 0.000 1.192 128 V CA -0.960 61.417 62.300 0.127 0.000 0.962 128 V CB 1.919 33.841 31.823 0.166 0.000 1.045 128 V HN 0.881 nan 8.190 nan 0.000 0.428 129 Y N 5.308 125.501 120.300 -0.178 0.000 2.391 129 Y HA 0.811 5.364 4.550 0.004 0.000 0.341 129 Y C -1.352 174.185 175.900 -0.604 0.000 0.965 129 Y CA -0.714 57.182 58.100 -0.340 0.000 1.067 129 Y CB 2.197 40.531 38.460 -0.210 0.000 1.199 129 Y HN 0.481 nan 8.280 nan 0.000 0.450 130 V N 8.892 127.792 119.914 -1.691 0.000 2.482 130 V HA 0.473 4.596 4.120 0.004 0.000 0.295 130 V C -2.554 172.446 176.094 -1.823 0.000 1.026 130 V CA -1.639 59.618 62.300 -1.739 0.000 0.856 130 V CB 1.880 32.499 31.823 -2.007 0.000 1.001 130 V HN 0.684 nan 8.190 nan 0.000 0.424 131 P HA 0.511 nan 4.420 nan 0.000 0.301 131 P C -1.580 175.312 177.300 -0.679 0.000 1.338 131 P CA -0.423 62.162 63.100 -0.858 0.000 0.834 131 P CB 1.254 32.672 31.700 -0.471 0.000 0.967 132 Y N -0.022 120.148 120.300 -0.217 0.000 2.618 132 Y HA 0.296 4.848 4.550 0.004 0.000 0.326 132 Y C 2.367 178.247 175.900 -0.034 0.000 1.168 132 Y CA -0.421 57.628 58.100 -0.085 0.000 1.269 132 Y CB -0.090 38.370 38.460 0.000 0.000 1.388 132 Y HN 0.207 nan 8.280 nan 0.000 0.528 133 T N -0.587 114.077 114.554 0.183 0.000 2.720 133 T HA -0.214 4.139 4.350 0.004 0.000 0.268 133 T C 0.440 175.206 174.700 0.111 0.000 1.037 133 T CA 1.399 63.557 62.100 0.096 0.000 1.144 133 T CB -0.160 68.745 68.868 0.061 0.000 0.864 133 T HN 0.474 nan 8.240 nan 0.000 0.444 134 Q N 0.209 120.104 119.800 0.158 0.000 2.333 134 Q HA 0.476 4.819 4.340 0.004 0.000 0.268 134 Q C -0.233 175.925 176.000 0.263 0.000 1.007 134 Q CA -0.229 55.671 55.803 0.161 0.000 0.810 134 Q CB 1.172 29.982 28.738 0.120 0.000 1.264 134 Q HN 0.482 nan 8.270 nan 0.000 0.452 135 G N 2.858 111.805 108.800 0.245 0.000 2.730 135 G HA2 -0.185 3.778 3.960 0.004 0.000 0.686 135 G HA3 -0.185 3.778 3.960 0.004 0.000 0.686 135 G C -1.387 173.658 174.900 0.242 0.000 1.343 135 G CA -0.204 45.090 45.100 0.324 0.000 0.826 135 G HN 0.824 nan 8.290 nan 0.000 0.582 136 K N -0.733 119.746 120.400 0.132 0.000 2.575 136 K HA 0.793 5.115 4.320 0.004 0.000 0.279 136 K C -0.507 176.008 176.600 -0.141 0.000 0.969 136 K CA -1.022 55.138 56.287 -0.211 0.000 0.868 136 K CB 1.916 34.294 32.500 -0.203 0.000 1.457 136 K HN 1.581 nan 8.250 nan 0.000 0.426 137 W N 0.669 121.738 121.300 -0.385 0.000 3.075 137 W HA 0.535 5.198 4.660 0.005 0.000 0.334 137 W C -1.557 174.873 176.519 -0.148 0.000 1.243 137 W CA -0.762 56.427 57.345 -0.259 0.000 1.170 137 W CB 1.063 30.261 29.460 -0.437 0.000 1.452 137 W HN 0.887 nan 8.180 nan 0.000 0.572 138 E N 1.229 121.701 120.200 0.454 0.000 2.343 138 E HA 0.846 5.199 4.350 0.004 0.000 0.270 138 E C -0.563 176.305 176.600 0.447 0.000 0.895 138 E CA -0.902 55.751 56.400 0.422 0.000 0.767 138 E CB 2.724 32.592 29.700 0.279 0.000 1.248 138 E HN 0.782 nan 8.360 nan 0.000 0.440 139 G N 0.579 109.614 108.800 0.391 0.000 2.606 139 G HA2 0.383 4.345 3.960 0.004 0.000 0.300 139 G HA3 0.383 4.345 3.960 0.004 0.000 0.300 139 G C -1.686 173.331 174.900 0.195 0.000 1.360 139 G CA -0.784 44.461 45.100 0.242 0.000 0.783 139 G HN 0.521 nan 8.290 nan 0.000 0.484 140 E N -0.192 120.095 120.200 0.145 0.000 2.171 140 E HA 0.608 4.961 4.350 0.004 0.000 0.271 140 E C -0.371 176.324 176.600 0.159 0.000 0.916 140 E CA -0.598 55.887 56.400 0.142 0.000 0.774 140 E CB 1.268 31.045 29.700 0.129 0.000 1.128 140 E HN 0.417 nan 8.360 nan 0.000 0.403 141 L N 3.437 124.748 121.223 0.147 0.000 2.417 141 L HA 0.721 5.064 4.340 0.004 0.000 0.268 141 L C 0.806 177.759 176.870 0.138 0.000 1.158 141 L CA 0.101 55.025 54.840 0.140 0.000 0.819 141 L CB 1.091 43.218 42.059 0.114 0.000 1.112 141 L HN 0.741 nan 8.230 nan 0.000 0.458 142 G N 0.406 109.290 108.800 0.140 0.000 2.606 142 G HA2 0.593 4.555 3.960 0.004 0.000 0.300 142 G HA3 0.593 4.555 3.960 0.004 0.000 0.300 142 G C -1.259 173.688 174.900 0.078 0.000 1.360 142 G CA -0.107 45.032 45.100 0.066 0.000 0.783 142 G HN 0.574 nan 8.290 nan 0.000 0.484 143 T N -2.060 112.498 114.554 0.007 0.000 2.906 143 T HA 0.778 5.131 4.350 0.004 0.000 0.295 143 T C -1.444 173.327 174.700 0.117 0.000 1.075 143 T CA -0.593 61.553 62.100 0.077 0.000 1.005 143 T CB 2.918 71.810 68.868 0.040 0.000 1.136 143 T HN 0.678 nan 8.240 nan 0.000 0.498 144 D N -0.224 120.274 120.400 0.164 0.000 2.725 144 D HA 0.325 4.968 4.640 0.004 0.000 0.292 144 D C -1.041 175.352 176.300 0.154 0.000 1.288 144 D CA -0.650 53.463 54.000 0.189 0.000 0.784 144 D CB 1.618 42.601 40.800 0.305 0.000 1.308 144 D HN 0.694 nan 8.370 nan 0.000 0.429 145 L N 0.865 122.170 121.223 0.137 0.000 2.349 145 L HA 0.530 4.872 4.340 0.004 0.000 0.275 145 L C -0.156 176.787 176.870 0.121 0.000 1.115 145 L CA -0.567 54.339 54.840 0.110 0.000 0.820 145 L CB 1.139 43.248 42.059 0.084 0.000 1.135 145 L HN 0.085 nan 8.230 nan 0.000 0.445 146 V N 1.765 121.759 119.914 0.133 0.000 2.709 146 V HA 0.579 4.701 4.120 0.004 0.000 0.308 146 V C -0.199 175.961 176.094 0.110 0.000 1.062 146 V CA -0.483 61.900 62.300 0.138 0.000 0.901 146 V CB 2.055 34.009 31.823 0.219 0.000 1.003 146 V HN 0.922 nan 8.190 nan 0.000 0.425 147 S N 4.304 120.040 115.700 0.060 0.000 2.632 147 S HA 0.826 5.298 4.470 0.004 0.000 0.289 147 S C -1.076 173.531 174.600 0.012 0.000 1.115 147 S CA -0.784 57.443 58.200 0.044 0.000 0.889 147 S CB 2.135 65.350 63.200 0.024 0.000 1.116 147 S HN 0.524 nan 8.310 nan 0.000 0.486 148 I N 1.988 122.568 120.570 0.015 0.000 2.495 148 I HA 0.331 4.504 4.170 0.004 0.000 0.277 148 I C -2.143 173.966 176.117 -0.012 0.000 1.045 148 I CA -2.326 58.976 61.300 0.004 0.000 1.135 148 I CB 2.089 40.102 38.000 0.022 0.000 1.241 148 I HN 0.464 nan 8.210 nan 0.000 0.469 149 P HA -0.165 nan 4.420 nan 0.000 0.217 149 P C 0.730 177.829 177.300 -0.336 0.000 1.148 149 P CA 1.548 64.529 63.100 -0.199 0.000 0.828 149 P CB 0.060 31.615 31.700 -0.242 0.000 0.783 150 H N -1.836 117.249 119.070 0.026 0.000 2.472 150 H HA 0.448 5.008 4.556 0.007 0.000 0.287 150 H C 1.063 176.410 175.328 0.032 0.000 1.112 150 H CA 0.078 56.143 56.048 0.028 0.000 1.021 150 H CB 0.258 30.035 29.762 0.026 0.000 1.635 150 H HN 0.105 nan 8.280 nan 0.000 0.559 151 G N 0.988 109.841 108.800 0.089 0.000 3.211 151 G HA2 0.342 4.305 3.960 0.004 0.000 0.167 151 G HA3 0.342 4.305 3.960 0.004 0.000 0.167 151 G C -2.557 172.380 174.900 0.062 0.000 1.212 151 G CA -1.403 43.747 45.100 0.084 0.000 0.928 151 G HN -0.080 nan 8.290 nan 0.000 0.607 152 P HA 0.183 nan 4.420 nan 0.000 0.266 152 P C -0.615 176.700 177.300 0.025 0.000 1.195 152 P CA 0.056 63.183 63.100 0.045 0.000 0.768 152 P CB 0.707 32.430 31.700 0.039 0.000 0.838 153 Q N 2.550 122.360 119.800 0.018 0.000 3.247 153 Q HA 0.256 4.599 4.340 0.004 0.000 0.326 153 Q C -0.567 175.433 176.000 0.001 0.000 1.402 153 Q CA -0.286 55.520 55.803 0.006 0.000 0.994 153 Q CB -1.149 27.592 28.738 0.006 0.000 1.647 153 Q HN 0.309 nan 8.270 nan 0.000 0.523 154 V N -2.183 117.729 119.914 -0.003 0.000 3.074 154 V HA 0.858 4.980 4.120 0.004 0.000 0.314 154 V C -0.260 175.830 176.094 -0.007 0.000 1.117 154 V CA -0.788 61.501 62.300 -0.018 0.000 1.014 154 V CB 2.385 34.181 31.823 -0.045 0.000 1.057 154 V HN 0.163 nan 8.190 nan 0.000 0.438 155 T N 2.071 116.617 114.554 -0.014 0.000 2.848 155 T HA 0.736 5.089 4.350 0.004 0.000 0.285 155 T C -0.517 174.175 174.700 -0.014 0.000 0.995 155 T CA -0.349 61.754 62.100 0.005 0.000 0.970 155 T CB 1.412 70.287 68.868 0.012 0.000 0.976 155 T HN 1.479 nan 8.240 nan 0.000 0.441 156 V N 1.221 121.138 119.914 0.005 0.000 2.823 156 V HA 0.727 4.849 4.120 0.004 0.000 0.312 156 V C -0.322 175.787 176.094 0.026 0.000 1.072 156 V CA -1.480 60.800 62.300 -0.034 0.000 0.937 156 V CB 1.882 33.619 31.823 -0.144 0.000 1.013 156 V HN 0.847 nan 8.190 nan 0.000 0.430 157 R N 2.410 122.915 120.500 0.009 0.000 2.265 157 R HA 0.771 5.113 4.340 0.004 0.000 0.314 157 R C -0.232 176.103 176.300 0.058 0.000 1.053 157 R CA 0.433 56.561 56.100 0.048 0.000 0.931 157 R CB 0.901 31.218 30.300 0.028 0.000 1.024 157 R HN 1.247 nan 8.270 nan 0.000 0.457 158 A N 4.073 126.977 122.820 0.139 0.000 2.515 158 A HA 0.417 4.739 4.320 0.004 0.000 0.296 158 A C -1.103 176.616 177.584 0.224 0.000 1.094 158 A CA -1.076 51.076 52.037 0.192 0.000 0.718 158 A CB 1.325 20.542 19.000 0.362 0.000 1.307 158 A HN 0.777 nan 8.150 nan 0.000 0.408 159 N N 0.390 119.220 118.700 0.218 0.000 2.492 159 N HA 0.360 5.102 4.740 0.004 0.000 0.262 159 N C -0.836 174.835 175.510 0.268 0.000 1.202 159 N CA 0.739 53.911 53.050 0.204 0.000 0.926 159 N CB 0.449 39.041 38.487 0.174 0.000 1.078 159 N HN 0.519 nan 8.380 nan 0.000 0.454 160 I N 0.706 121.371 120.570 0.158 0.000 2.534 160 I HA 0.322 4.494 4.170 0.004 0.000 0.288 160 I C -0.388 175.734 176.117 0.009 0.000 1.077 160 I CA -1.037 60.255 61.300 -0.013 0.000 1.051 160 I CB 1.992 39.928 38.000 -0.108 0.000 1.234 160 I HN 0.358 nan 8.210 nan 0.000 0.425 161 A N 4.800 127.568 122.820 -0.086 0.000 2.269 161 A HA 0.776 5.098 4.320 0.004 0.000 0.302 161 A C 0.178 177.669 177.584 -0.155 0.000 1.266 161 A CA -0.420 51.591 52.037 -0.043 0.000 0.894 161 A CB 0.589 19.593 19.000 0.008 0.000 1.147 161 A HN 0.806 nan 8.150 nan 0.000 0.537 162 A N 3.996 126.819 122.820 0.006 0.000 2.343 162 A HA 0.545 4.867 4.320 0.004 0.000 0.305 162 A C 0.051 177.618 177.584 -0.029 0.000 1.308 162 A CA -0.329 51.730 52.037 0.038 0.000 0.949 162 A CB -0.417 18.653 19.000 0.117 0.000 1.148 162 A HN 0.769 nan 8.150 nan 0.000 0.545 163 I N 3.408 123.908 120.570 -0.116 0.000 2.452 163 I HA 0.067 4.240 4.170 0.004 0.000 0.287 163 I C 1.537 177.680 176.117 0.044 0.000 1.079 163 I CA 0.331 61.576 61.300 -0.091 0.000 1.387 163 I CB 1.106 38.995 38.000 -0.185 0.000 1.404 163 I HN 0.838 nan 8.210 nan 0.000 0.522 164 T N 0.848 115.452 114.554 0.083 0.000 2.990 164 T HA 0.232 4.585 4.350 0.004 0.000 0.250 164 T C 0.350 175.108 174.700 0.097 0.000 1.041 164 T CA -0.169 61.968 62.100 0.063 0.000 1.010 164 T CB 0.369 69.268 68.868 0.051 0.000 1.003 164 T HN 0.551 nan 8.240 nan 0.000 0.499 165 E N 0.725 121.019 120.200 0.156 0.000 2.366 165 E HA 0.589 4.942 4.350 0.004 0.000 0.278 165 E C -1.484 175.259 176.600 0.238 0.000 0.923 165 E CA -0.530 55.976 56.400 0.177 0.000 0.761 165 E CB 2.134 31.916 29.700 0.136 0.000 1.231 165 E HN 0.333 nan 8.360 nan 0.000 0.443 166 S N 2.031 117.883 115.700 0.252 0.000 2.588 166 S HA 0.652 5.125 4.470 0.004 0.000 0.269 166 S C -1.679 173.066 174.600 0.242 0.000 1.157 166 S CA -1.053 57.299 58.200 0.254 0.000 0.824 166 S CB 1.684 65.025 63.200 0.235 0.000 1.126 166 S HN 0.447 nan 8.310 nan 0.000 0.464 167 D N 0.108 120.643 120.400 0.225 0.000 2.736 167 D HA 0.429 5.071 4.640 0.004 0.000 0.243 167 D C -0.772 175.667 176.300 0.231 0.000 1.304 167 D CA -0.441 53.683 54.000 0.206 0.000 0.934 167 D CB 0.884 41.778 40.800 0.155 0.000 1.382 167 D HN 0.722 nan 8.370 nan 0.000 0.571 168 K N 2.121 122.666 120.400 0.241 0.000 3.088 168 K HA -0.258 4.064 4.320 0.004 0.000 0.273 168 K C 0.103 176.868 176.600 0.276 0.000 1.111 168 K CA 0.658 57.087 56.287 0.237 0.000 0.803 168 K CB -1.288 31.324 32.500 0.186 0.000 1.226 168 K HN 0.452 nan 8.250 nan 0.000 0.485 169 F N 0.317 120.321 119.950 0.090 0.000 2.289 169 F HA 0.255 4.784 4.527 0.004 0.000 0.280 169 F C 0.708 176.513 175.800 0.008 0.000 1.045 169 F CA 0.023 58.038 58.000 0.026 0.000 1.236 169 F CB 0.190 39.131 39.000 -0.097 0.000 1.116 169 F HN -0.056 nan 8.300 nan 0.000 0.550 170 F N 2.126 121.993 119.950 -0.139 0.000 2.518 170 F HA 0.224 4.754 4.527 0.004 0.000 0.359 170 F C 0.106 175.781 175.800 -0.209 0.000 1.118 170 F CA 0.041 57.770 58.000 -0.451 0.000 1.287 170 F CB 0.193 38.904 39.000 -0.483 0.000 1.132 170 F HN -0.228 nan 8.300 nan 0.000 0.587 171 I N 2.600 122.964 120.570 -0.343 0.000 2.406 171 I HA 0.151 4.324 4.170 0.004 0.000 0.290 171 I C -0.197 175.597 176.117 -0.538 0.000 0.999 171 I CA -0.851 60.253 61.300 -0.327 0.000 1.124 171 I CB 1.694 39.532 38.000 -0.270 0.000 1.289 171 I HN 0.566 nan 8.210 nan 0.000 0.441 172 Q N 4.834 124.100 119.800 -0.890 0.000 2.255 172 Q HA 0.194 4.537 4.340 0.004 0.000 0.280 172 Q C 1.078 176.782 176.000 -0.493 0.000 1.068 172 Q CA 1.211 56.404 55.803 -1.015 0.000 0.911 172 Q CB 0.474 28.374 28.738 -1.397 0.000 1.157 172 Q HN 0.983 nan 8.270 nan 0.000 0.380 173 G N 2.478 111.073 108.800 -0.342 0.000 2.179 173 G HA2 -0.350 3.613 3.960 0.004 0.000 0.260 173 G HA3 -0.350 3.613 3.960 0.004 0.000 0.260 173 G C 0.714 175.519 174.900 -0.157 0.000 0.977 173 G CA 0.682 45.680 45.100 -0.170 0.000 0.641 173 G HN 0.892 nan 8.290 nan 0.000 0.533 174 S N -0.003 115.520 115.700 -0.296 0.000 2.453 174 S HA 0.023 4.495 4.470 0.004 0.000 0.231 174 S C 1.404 175.861 174.600 -0.237 0.000 1.005 174 S CA 1.341 59.368 58.200 -0.288 0.000 0.949 174 S CB -0.179 62.610 63.200 -0.685 0.000 0.774 174 S HN 1.591 nan 8.310 nan 0.000 0.510 175 N N 0.605 119.137 118.700 -0.280 0.000 2.850 175 N HA -0.117 4.625 4.740 0.004 0.000 0.249 175 N C -0.425 174.796 175.510 -0.480 0.000 1.060 175 N CA 1.454 54.350 53.050 -0.256 0.000 0.825 175 N CB -1.845 36.539 38.487 -0.171 0.000 1.132 175 N HN 0.892 nan 8.380 nan 0.000 0.564 176 W N -0.939 120.111 121.300 -0.417 0.000 2.719 176 W HA 0.709 5.371 4.660 0.004 0.000 0.352 176 W C 0.165 176.603 176.519 -0.134 0.000 1.085 176 W CA -0.638 56.489 57.345 -0.363 0.000 1.187 176 W CB 0.567 29.840 29.460 -0.312 0.000 1.417 176 W HN -0.087 nan 8.180 nan 0.000 0.557 177 E N 1.032 121.418 120.200 0.310 0.000 2.641 177 E HA 0.340 4.693 4.350 0.004 0.000 0.224 177 E C 0.538 177.396 176.600 0.430 0.000 0.951 177 E CA 0.062 56.582 56.400 0.201 0.000 1.102 177 E CB 1.535 31.265 29.700 0.050 0.000 1.091 177 E HN 0.648 nan 8.360 nan 0.000 0.507 178 G N 0.081 109.192 108.800 0.519 0.000 2.606 178 G HA2 0.636 4.599 3.960 0.004 0.000 0.300 178 G HA3 0.636 4.599 3.960 0.004 0.000 0.300 178 G C -1.780 173.246 174.900 0.210 0.000 1.360 178 G CA -0.680 44.635 45.100 0.359 0.000 0.783 178 G HN 0.052 nan 8.290 nan 0.000 0.484 179 I N -0.536 120.126 120.570 0.153 0.000 2.619 179 I HA 0.660 4.832 4.170 0.004 0.000 0.292 179 I C -1.746 174.492 176.117 0.202 0.000 1.100 179 I CA -1.177 60.168 61.300 0.076 0.000 1.043 179 I CB 2.193 40.287 38.000 0.157 0.000 1.239 179 I HN 0.470 nan 8.210 nan 0.000 0.420 180 L N 7.639 128.907 121.223 0.076 0.000 2.301 180 L HA 0.642 4.985 4.340 0.004 0.000 0.278 180 L C 0.002 176.871 176.870 -0.001 0.000 1.022 180 L CA -0.060 54.798 54.840 0.030 0.000 0.854 180 L CB 1.015 42.941 42.059 -0.221 0.000 1.226 180 L HN 0.639 nan 8.230 nan 0.000 0.429 181 G N 5.149 114.011 108.800 0.103 0.000 2.372 181 G HA2 0.348 4.310 3.960 0.004 0.000 0.286 181 G HA3 0.348 4.310 3.960 0.004 0.000 0.286 181 G C 0.466 175.384 174.900 0.030 0.000 1.153 181 G CA -0.349 44.800 45.100 0.083 0.000 0.985 181 G HN 0.733 nan 8.290 nan 0.000 0.429 182 L N 1.962 123.161 121.223 -0.040 0.000 2.607 182 L HA 0.255 4.598 4.340 0.004 0.000 0.228 182 L C 1.874 178.749 176.870 0.008 0.000 1.123 182 L CA -0.137 54.642 54.840 -0.102 0.000 0.890 182 L CB -0.048 41.771 42.059 -0.399 0.000 1.103 182 L HN 0.592 nan 8.230 nan 0.000 0.468 183 A N -0.882 121.917 122.820 -0.035 0.000 2.336 183 A HA 0.423 4.746 4.320 0.004 0.000 0.278 183 A C -0.676 176.705 177.584 -0.338 0.000 1.371 183 A CA -0.148 51.691 52.037 -0.330 0.000 0.842 183 A CB 0.048 18.914 19.000 -0.222 0.000 1.363 183 A HN 0.084 nan 8.150 nan 0.000 0.517 184 Y N -1.892 118.308 120.300 -0.166 0.000 2.374 184 Y HA 0.435 4.987 4.550 0.005 0.000 0.322 184 Y C 1.622 177.512 175.900 -0.016 0.000 1.275 184 Y CA 0.190 58.258 58.100 -0.053 0.000 1.307 184 Y CB 1.051 39.483 38.460 -0.047 0.000 1.282 184 Y HN 0.647 nan 8.280 nan 0.000 0.509 185 A N 0.582 123.524 122.820 0.204 0.000 2.024 185 A HA -0.227 4.095 4.320 0.004 0.000 0.220 185 A C 1.941 179.581 177.584 0.093 0.000 1.164 185 A CA 1.872 53.981 52.037 0.121 0.000 0.643 185 A CB -0.772 18.294 19.000 0.110 0.000 0.806 185 A HN 0.957 nan 8.150 nan 0.000 0.451 186 E N 0.193 120.463 120.200 0.118 0.000 2.209 186 E HA -0.176 4.177 4.350 0.004 0.000 0.196 186 E C 1.475 178.126 176.600 0.085 0.000 0.993 186 E CA 1.498 57.959 56.400 0.101 0.000 0.819 186 E CB -0.262 29.518 29.700 0.134 0.000 0.745 186 E HN 0.845 nan 8.360 nan 0.000 0.477 187 I N -2.941 117.641 120.570 0.020 0.000 4.025 187 I HA 0.425 4.597 4.170 0.004 0.000 0.336 187 I C 0.515 176.590 176.117 -0.070 0.000 1.390 187 I CA -0.626 60.623 61.300 -0.084 0.000 1.099 187 I CB 0.449 38.218 38.000 -0.384 0.000 1.049 187 I HN -0.084 nan 8.210 nan 0.000 0.394 188 A N 2.134 124.947 122.820 -0.011 0.000 2.445 188 A HA 0.538 4.861 4.320 0.004 0.000 0.242 188 A C 0.129 177.707 177.584 -0.010 0.000 1.075 188 A CA -0.181 51.860 52.037 0.007 0.000 0.777 188 A CB 0.351 19.381 19.000 0.050 0.000 1.013 188 A HN 0.355 nan 8.150 nan 0.000 0.493 189 R N 1.700 122.184 120.500 -0.028 0.000 2.604 189 R HA 0.374 4.716 4.340 0.004 0.000 0.287 189 R C -2.257 174.049 176.300 0.011 0.000 0.970 189 R CA -2.212 53.863 56.100 -0.042 0.000 0.946 189 R CB 0.634 30.849 30.300 -0.141 0.000 1.127 189 R HN 0.408 nan 8.270 nan 0.000 0.473 190 P HA -0.088 nan 4.420 nan 0.000 0.221 190 P C -0.547 176.759 177.300 0.010 0.000 1.150 190 P CA 1.224 64.331 63.100 0.011 0.000 0.800 190 P CB 0.357 32.073 31.700 0.027 0.000 0.787 191 D N -3.517 116.895 120.400 0.020 0.000 2.779 191 D HA 0.047 4.689 4.640 0.004 0.000 0.331 191 D C -0.417 175.902 176.300 0.031 0.000 1.331 191 D CA -0.628 53.385 54.000 0.022 0.000 0.866 191 D CB -0.536 40.277 40.800 0.021 0.000 1.409 191 D HN -0.239 nan 8.370 nan 0.000 0.486 192 D N -0.983 119.436 120.400 0.033 0.000 2.378 192 D HA -0.055 4.588 4.640 0.004 0.000 0.227 192 D C 1.229 177.555 176.300 0.043 0.000 1.012 192 D CA 0.867 54.892 54.000 0.042 0.000 0.905 192 D CB -0.393 40.430 40.800 0.039 0.000 0.895 192 D HN 0.287 nan 8.370 nan 0.000 0.532 193 S N -0.645 115.078 115.700 0.038 0.000 2.527 193 S HA -0.003 4.469 4.470 0.004 0.000 0.222 193 S C 0.808 175.436 174.600 0.047 0.000 0.985 193 S CA -0.549 57.674 58.200 0.038 0.000 0.921 193 S CB -0.425 62.793 63.200 0.030 0.000 0.772 193 S HN 0.216 nan 8.310 nan 0.000 0.529 194 L N 3.305 124.562 121.223 0.056 0.000 2.334 194 L HA 0.373 4.715 4.340 0.004 0.000 0.286 194 L C 0.175 177.094 176.870 0.082 0.000 1.108 194 L CA -0.212 54.671 54.840 0.071 0.000 0.875 194 L CB 0.149 42.256 42.059 0.081 0.000 1.246 194 L HN 0.282 nan 8.230 nan 0.000 0.439 195 E N 6.512 126.758 120.200 0.076 0.000 2.415 195 E HA 0.096 4.448 4.350 0.004 0.000 0.260 195 E C -2.157 174.504 176.600 0.103 0.000 1.016 195 E CA -1.385 55.060 56.400 0.076 0.000 0.924 195 E CB 0.591 30.321 29.700 0.049 0.000 0.961 195 E HN 0.415 nan 8.360 nan 0.000 0.459 196 P HA -0.027 nan 4.420 nan 0.000 0.272 196 P C -0.061 177.328 177.300 0.148 0.000 1.230 196 P CA -0.190 63.001 63.100 0.151 0.000 0.788 196 P CB 0.380 32.159 31.700 0.131 0.000 0.949 197 F N 1.554 121.532 119.950 0.046 0.000 2.095 197 F HA -0.221 4.308 4.527 0.003 0.000 0.298 197 F C 1.952 177.735 175.800 -0.030 0.000 1.104 197 F CA 1.534 59.511 58.000 -0.037 0.000 1.232 197 F CB -0.673 38.203 39.000 -0.206 0.000 0.987 197 F HN 0.198 nan 8.300 nan 0.000 0.475 198 F N 1.343 121.226 119.950 -0.112 0.000 2.234 198 F HA -0.118 4.412 4.527 0.006 0.000 0.299 198 F C 1.931 177.617 175.800 -0.189 0.000 1.087 198 F CA 2.011 59.891 58.000 -0.199 0.000 1.340 198 F CB -0.683 38.296 39.000 -0.036 0.000 1.031 198 F HN 0.008 nan 8.300 nan 0.000 0.500 199 D N -0.910 119.493 120.400 0.006 0.000 2.117 199 D HA -0.172 4.471 4.640 0.004 0.000 0.197 199 D C 2.373 178.572 176.300 -0.168 0.000 0.987 199 D CA 1.681 55.665 54.000 -0.027 0.000 0.829 199 D CB -0.189 40.645 40.800 0.057 0.000 0.961 199 D HN 0.153 nan 8.370 nan 0.000 0.460 200 S N 0.183 115.743 115.700 -0.234 0.000 2.368 200 S HA -0.121 4.352 4.470 0.004 0.000 0.225 200 S C 1.780 176.139 174.600 -0.401 0.000 1.030 200 S CA 0.364 58.402 58.200 -0.269 0.000 0.999 200 S CB -0.275 62.777 63.200 -0.245 0.000 0.844 200 S HN 0.184 nan 8.310 nan 0.000 0.459 201 L N 1.997 122.818 121.223 -0.671 0.000 2.012 201 L HA -0.059 4.284 4.340 0.004 0.000 0.210 201 L C 2.179 178.755 176.870 -0.489 0.000 1.073 201 L CA 1.675 56.101 54.840 -0.689 0.000 0.748 201 L CB -0.737 40.736 42.059 -0.976 0.000 0.891 201 L HN 0.134 nan 8.230 nan 0.000 0.431 202 V N -0.322 119.289 119.914 -0.504 0.000 2.358 202 V HA -0.274 3.849 4.120 0.004 0.000 0.246 202 V C 2.593 178.575 176.094 -0.188 0.000 1.047 202 V CA 1.993 64.103 62.300 -0.316 0.000 1.035 202 V CB -0.672 31.010 31.823 -0.235 0.000 0.658 202 V HN 0.457 nan 8.190 nan 0.000 0.452 203 K N -0.330 119.967 120.400 -0.172 0.000 2.097 203 K HA -0.173 4.149 4.320 0.004 0.000 0.206 203 K C 2.070 178.592 176.600 -0.130 0.000 1.049 203 K CA 1.422 57.641 56.287 -0.114 0.000 0.933 203 K CB -0.112 32.334 32.500 -0.091 0.000 0.717 203 K HN 0.541 nan 8.250 nan 0.000 0.442 204 Q N -0.097 119.599 119.800 -0.174 0.000 2.356 204 Q HA 0.009 4.351 4.340 0.004 0.000 0.205 204 Q C 0.530 176.405 176.000 -0.210 0.000 0.901 204 Q CA 0.469 56.171 55.803 -0.168 0.000 0.938 204 Q CB 0.992 29.635 28.738 -0.158 0.000 1.081 204 Q HN 0.309 nan 8.270 nan 0.000 0.517 205 T N -4.169 110.245 114.554 -0.234 0.000 2.693 205 T HA 0.278 4.631 4.350 0.004 0.000 0.278 205 T C 0.002 174.543 174.700 -0.265 0.000 0.994 205 T CA -0.744 61.190 62.100 -0.276 0.000 1.033 205 T CB 0.803 69.554 68.868 -0.194 0.000 1.342 205 T HN 0.086 nan 8.240 nan 0.000 0.538 206 H N -1.013 118.025 119.070 -0.054 0.000 2.519 206 H HA 0.466 5.024 4.556 0.003 0.000 0.289 206 H C 0.075 175.384 175.328 -0.031 0.000 1.040 206 H CA -0.505 55.522 56.048 -0.035 0.000 1.165 206 H CB 0.161 29.912 29.762 -0.018 0.000 1.462 206 H HN 0.200 nan 8.280 nan 0.000 0.555 207 V N 3.294 123.221 119.914 0.021 0.000 2.529 207 V HA 0.030 4.153 4.120 0.004 0.000 0.292 207 V C -1.766 174.342 176.094 0.023 0.000 1.028 207 V CA -1.534 60.769 62.300 0.005 0.000 1.074 207 V CB 0.602 32.373 31.823 -0.086 0.000 0.958 207 V HN 0.205 nan 8.190 nan 0.000 0.481 208 P HA 0.052 nan 4.420 nan 0.000 0.269 208 P C -0.100 177.303 177.300 0.171 0.000 1.215 208 P CA -0.248 62.916 63.100 0.105 0.000 0.780 208 P CB 0.308 32.073 31.700 0.108 0.000 0.898 209 N N 2.606 121.418 118.700 0.187 0.000 3.103 209 N HA 0.210 4.953 4.740 0.004 0.000 0.305 209 N C -0.981 174.743 175.510 0.356 0.000 1.232 209 N CA 0.236 53.478 53.050 0.320 0.000 1.190 209 N CB -1.177 37.452 38.487 0.237 0.000 1.461 209 N HN 0.346 nan 8.380 nan 0.000 0.538 210 L N 1.716 123.202 121.223 0.437 0.000 2.643 210 L HA 0.551 4.894 4.340 0.004 0.000 0.256 210 L C -1.824 175.221 176.870 0.293 0.000 0.931 210 L CA -0.901 54.062 54.840 0.206 0.000 0.895 210 L CB 0.975 43.096 42.059 0.104 0.000 1.430 210 L HN 0.152 nan 8.230 nan 0.000 0.419 211 F N 1.373 121.297 119.950 -0.042 0.000 2.643 211 F HA 0.920 5.449 4.527 0.005 0.000 0.314 211 F C -0.978 174.786 175.800 -0.061 0.000 1.096 211 F CA -0.488 57.481 58.000 -0.052 0.000 0.953 211 F CB 1.750 40.629 39.000 -0.201 0.000 1.345 211 F HN 0.464 nan 8.300 nan 0.000 0.468 212 S N 1.582 117.355 115.700 0.121 0.000 2.570 212 S HA 0.861 5.333 4.470 0.004 0.000 0.286 212 S C -1.549 173.107 174.600 0.092 0.000 1.099 212 S CA -0.842 57.305 58.200 -0.089 0.000 0.913 212 S CB 1.931 64.913 63.200 -0.363 0.000 1.085 212 S HN 0.860 nan 8.310 nan 0.000 0.480 213 L N 1.694 122.921 121.223 0.006 0.000 2.381 213 L HA 0.560 4.903 4.340 0.004 0.000 0.274 213 L C -0.465 176.465 176.870 0.101 0.000 0.988 213 L CA -0.390 54.498 54.840 0.080 0.000 0.824 213 L CB 2.091 44.200 42.059 0.082 0.000 1.263 213 L HN 0.787 nan 8.230 nan 0.000 0.410 214 Q N 4.972 124.866 119.800 0.157 0.000 2.456 214 Q HA 0.466 4.809 4.340 0.004 0.000 0.252 214 Q C -1.622 174.350 176.000 -0.046 0.000 1.042 214 Q CA -0.553 55.340 55.803 0.151 0.000 0.766 214 Q CB 1.161 30.013 28.738 0.190 0.000 1.196 214 Q HN 0.621 nan 8.270 nan 0.000 0.504 215 L N 3.455 124.580 121.223 -0.164 0.000 2.276 215 L HA 0.483 4.826 4.340 0.004 0.000 0.286 215 L C -0.218 176.552 176.870 -0.166 0.000 1.061 215 L CA -0.656 53.917 54.840 -0.445 0.000 0.807 215 L CB 0.957 42.546 42.059 -0.784 0.000 1.177 215 L HN 0.671 nan 8.230 nan 0.000 0.429 233 G N -1.746 107.086 108.800 0.054 0.000 2.345 233 G HA2 0.565 4.528 3.960 0.004 0.000 0.285 233 G HA3 0.565 4.528 3.960 0.004 0.000 0.285 233 G C -1.340 173.561 174.900 0.001 0.000 1.297 233 G CA 0.612 45.721 45.100 0.015 0.000 0.875 233 G HN 1.576 nan 8.290 nan 0.000 0.506 234 S N -0.258 115.447 115.700 0.009 0.000 2.571 234 S HA 0.661 5.134 4.470 0.004 0.000 0.284 234 S C -0.484 174.155 174.600 0.065 0.000 1.128 234 S CA -0.466 57.757 58.200 0.038 0.000 0.970 234 S CB 1.663 64.896 63.200 0.054 0.000 1.039 234 S HN 0.813 nan 8.310 nan 0.000 0.485 235 M N 4.837 124.472 119.600 0.058 0.000 2.066 235 M HA 0.489 4.971 4.480 0.004 0.000 0.340 235 M C -1.635 174.738 176.300 0.122 0.000 1.053 235 M CA -0.656 54.692 55.300 0.080 0.000 0.983 235 M CB 0.197 32.804 32.600 0.012 0.000 1.520 235 M HN 0.446 nan 8.290 nan 0.000 0.428 236 I N 7.099 127.776 120.570 0.180 0.000 2.297 236 I HA 0.299 4.472 4.170 0.004 0.000 0.291 236 I C -0.174 176.076 176.117 0.222 0.000 1.033 236 I CA -0.388 61.025 61.300 0.189 0.000 1.253 236 I CB 0.416 38.550 38.000 0.223 0.000 1.396 236 I HN 0.731 nan 8.210 nan 0.000 0.476 237 I N 5.317 126.013 120.570 0.209 0.000 2.325 237 I HA 0.386 4.558 4.170 0.004 0.000 0.291 237 I C 1.184 177.451 176.117 0.250 0.000 1.019 237 I CA 0.025 61.493 61.300 0.280 0.000 1.302 237 I CB 1.243 39.387 38.000 0.240 0.000 1.401 237 I HN 0.865 nan 8.210 nan 0.000 0.485 238 G N 4.031 113.019 108.800 0.314 0.000 2.175 238 G HA2 -0.095 3.868 3.960 0.004 0.000 0.244 238 G HA3 -0.095 3.868 3.960 0.004 0.000 0.244 238 G C 0.222 175.225 174.900 0.173 0.000 0.982 238 G CA -0.203 45.036 45.100 0.231 0.000 0.641 238 G HN 1.182 nan 8.290 nan 0.000 0.527 239 G N -1.287 107.614 108.800 0.169 0.000 2.430 239 G HA2 0.604 4.566 3.960 0.004 0.000 0.300 239 G HA3 0.604 4.566 3.960 0.004 0.000 0.300 239 G C -1.432 173.550 174.900 0.136 0.000 1.330 239 G CA -0.443 44.737 45.100 0.133 0.000 0.813 239 G HN 0.746 nan 8.290 nan 0.000 0.487 240 I N 0.756 121.404 120.570 0.130 0.000 2.474 240 I HA 0.353 4.526 4.170 0.004 0.000 0.294 240 I C -1.232 174.986 176.117 0.168 0.000 1.005 240 I CA -0.687 60.718 61.300 0.175 0.000 1.113 240 I CB 2.226 40.271 38.000 0.076 0.000 1.289 240 I HN 0.310 nan 8.210 nan 0.000 0.436 241 D N 4.966 125.497 120.400 0.217 0.000 2.427 241 D HA 0.193 4.836 4.640 0.004 0.000 0.226 241 D C 1.002 177.294 176.300 -0.013 0.000 1.076 241 D CA -0.219 53.831 54.000 0.083 0.000 0.849 241 D CB 0.796 41.623 40.800 0.046 0.000 1.052 241 D HN 0.481 nan 8.370 nan 0.000 0.515 242 H N 1.617 120.700 119.070 0.022 0.000 2.456 242 H HA -0.110 4.448 4.556 0.004 0.000 0.296 242 H C 1.787 176.899 175.328 -0.360 0.000 1.079 242 H CA 1.403 57.322 56.048 -0.215 0.000 1.322 242 H CB 0.341 29.990 29.762 -0.189 0.000 1.388 242 H HN 0.412 nan 8.280 nan 0.000 0.538 243 S N 0.621 116.264 115.700 -0.095 0.000 2.507 243 S HA -0.029 4.443 4.470 0.004 0.000 0.235 243 S C 1.879 176.376 174.600 -0.172 0.000 0.988 243 S CA 0.443 58.569 58.200 -0.123 0.000 0.944 243 S CB -0.434 62.726 63.200 -0.068 0.000 0.762 243 S HN 0.314 nan 8.310 nan 0.000 0.526 244 L N 0.054 121.122 121.223 -0.259 0.000 2.607 244 L HA 0.360 4.702 4.340 0.004 0.000 0.228 244 L C 0.307 177.031 176.870 -0.242 0.000 1.123 244 L CA -0.276 54.366 54.840 -0.330 0.000 0.890 244 L CB -0.252 41.436 42.059 -0.618 0.000 1.103 244 L HN 0.568 nan 8.230 nan 0.000 0.468 245 Y N -2.035 118.087 120.300 -0.298 0.000 2.625 245 Y HA 0.677 5.230 4.550 0.004 0.000 0.338 245 Y C -0.395 175.491 175.900 -0.023 0.000 1.123 245 Y CA -1.461 56.570 58.100 -0.114 0.000 1.046 245 Y CB 0.991 39.428 38.460 -0.038 0.000 1.299 245 Y HN -0.081 nan 8.280 nan 0.000 0.464 246 T N -0.735 113.901 114.554 0.138 0.000 2.924 246 T HA 0.791 5.144 4.350 0.004 0.000 0.291 246 T C 0.413 175.224 174.700 0.185 0.000 1.045 246 T CA -0.242 61.885 62.100 0.044 0.000 1.015 246 T CB 1.090 69.972 68.868 0.023 0.000 1.103 246 T HN 2.275 nan 8.240 nan 0.000 0.496 247 G N 1.546 110.414 108.800 0.114 0.000 2.598 247 G HA2 -0.095 3.867 3.960 0.004 0.000 0.244 247 G HA3 -0.095 3.867 3.960 0.004 0.000 0.244 247 G C -0.167 174.872 174.900 0.232 0.000 1.302 247 G CA -0.252 44.939 45.100 0.152 0.000 0.903 247 G HN 1.230 nan 8.290 nan 0.000 0.575 248 S N -0.496 115.316 115.700 0.186 0.000 2.585 248 S HA 0.627 5.099 4.470 0.004 0.000 0.277 248 S C 0.469 175.062 174.600 -0.011 0.000 1.241 248 S CA -0.529 57.712 58.200 0.069 0.000 1.041 248 S CB 1.369 64.521 63.200 -0.080 0.000 0.987 248 S HN 0.624 nan 8.310 nan 0.000 0.512 249 L N 2.341 123.440 121.223 -0.208 0.000 2.290 249 L HA 0.355 4.698 4.340 0.004 0.000 0.284 249 L C -1.066 175.400 176.870 -0.673 0.000 1.078 249 L CA -0.235 54.333 54.840 -0.453 0.000 0.815 249 L CB 0.505 42.227 42.059 -0.562 0.000 1.162 249 L HN 0.654 nan 8.230 nan 0.000 0.435 250 W N 2.887 123.765 121.300 -0.705 0.000 2.573 250 W HA 0.449 5.111 4.660 0.004 0.000 0.326 250 W C -0.727 175.176 176.519 -1.027 0.000 1.049 250 W CA -0.235 56.550 57.345 -0.933 0.000 1.220 250 W CB 1.136 29.690 29.460 -1.511 0.000 1.373 250 W HN 0.215 nan 8.180 nan 0.000 0.507 251 Y N 1.518 121.662 120.300 -0.260 0.000 2.377 251 Y HA 0.506 5.059 4.550 0.004 0.000 0.339 251 Y C 0.518 176.602 175.900 0.306 0.000 1.011 251 Y CA -0.784 57.314 58.100 -0.003 0.000 1.093 251 Y CB 2.184 40.618 38.460 -0.042 0.000 1.201 251 Y HN 0.148 nan 8.280 nan 0.000 0.455 252 T N 4.978 119.861 114.554 0.548 0.000 2.856 252 T HA 0.500 4.853 4.350 0.004 0.000 0.283 252 T C -2.833 172.046 174.700 0.299 0.000 1.008 252 T CA -2.621 59.759 62.100 0.466 0.000 0.997 252 T CB 1.054 70.165 68.868 0.405 0.000 0.992 252 T HN 0.238 nan 8.240 nan 0.000 0.454 253 P HA 0.269 nan 4.420 nan 0.000 0.271 253 P C -0.499 176.910 177.300 0.181 0.000 1.218 253 P CA -0.189 63.014 63.100 0.173 0.000 0.780 253 P CB 0.288 32.071 31.700 0.138 0.000 0.901 254 I N 3.466 124.144 120.570 0.179 0.000 2.363 254 I HA 0.132 4.305 4.170 0.004 0.000 0.292 254 I C 1.958 178.174 176.117 0.165 0.000 1.075 254 I CA 0.041 61.469 61.300 0.213 0.000 1.333 254 I CB 0.469 38.626 38.000 0.261 0.000 1.415 254 I HN 0.441 nan 8.210 nan 0.000 0.502 255 R N 5.779 126.388 120.500 0.182 0.000 2.075 255 R HA 0.065 4.408 4.340 0.004 0.000 0.232 255 R C 0.822 177.188 176.300 0.109 0.000 1.126 255 R CA 1.095 57.281 56.100 0.144 0.000 0.963 255 R CB 0.357 30.757 30.300 0.168 0.000 0.858 255 R HN 0.550 nan 8.270 nan 0.000 0.435 256 R N 0.401 120.998 120.500 0.162 0.000 2.626 256 R HA 0.117 4.460 4.340 0.004 0.000 0.274 256 R C -1.547 174.833 176.300 0.134 0.000 1.031 256 R CA -0.438 55.700 56.100 0.064 0.000 0.898 256 R CB 1.837 32.090 30.300 -0.078 0.000 1.222 256 R HN 0.102 nan 8.270 nan 0.000 0.455 257 E N 4.462 124.581 120.200 -0.134 0.000 1.856 257 E HA 0.089 4.442 4.350 0.004 0.000 0.263 257 E C -0.057 176.452 176.600 -0.150 0.000 1.137 257 E CA -0.037 56.036 56.400 -0.545 0.000 1.007 257 E CB 0.259 29.338 29.700 -1.036 0.000 1.117 257 E HN 0.466 nan 8.360 nan 0.000 0.438 258 W N 1.485 122.723 121.300 -0.104 0.000 4.559 258 W HA 0.188 4.850 4.660 0.004 0.000 0.172 258 W C -0.163 176.335 176.519 -0.035 0.000 3.305 258 W CA -0.303 57.023 57.345 -0.032 0.000 1.529 258 W CB -0.727 28.692 29.460 -0.068 0.000 1.951 258 W HN 0.034 nan 8.180 nan 0.000 0.514 259 Y N 0.879 120.961 120.300 -0.363 0.000 2.258 259 Y HA 0.184 4.737 4.550 0.005 0.000 0.345 259 Y C 0.073 175.932 175.900 -0.068 0.000 1.303 259 Y CA -0.040 57.864 58.100 -0.326 0.000 1.537 259 Y CB -0.112 38.010 38.460 -0.564 0.000 1.383 259 Y HN -0.149 nan 8.280 nan 0.000 0.606 260 Y N 0.902 121.418 120.300 0.360 0.000 2.568 260 Y HA 0.092 4.645 4.550 0.004 0.000 0.338 260 Y C 0.438 176.505 175.900 0.277 0.000 1.245 260 Y CA -0.245 58.080 58.100 0.374 0.000 1.667 260 Y CB -0.310 38.385 38.460 0.392 0.000 1.568 260 Y HN 0.421 nan 8.280 nan 0.000 0.471 261 E N 3.149 123.579 120.200 0.382 0.000 2.259 261 E HA 0.472 4.824 4.350 0.004 0.000 0.281 261 E C -0.801 175.961 176.600 0.270 0.000 1.027 261 E CA -0.591 55.994 56.400 0.308 0.000 0.838 261 E CB 0.905 30.875 29.700 0.449 0.000 1.066 261 E HN 0.437 nan 8.360 nan 0.000 0.401 262 V N 1.610 121.646 119.914 0.204 0.000 3.155 262 V HA 0.610 4.733 4.120 0.004 0.000 0.313 262 V C -0.707 175.462 176.094 0.125 0.000 1.162 262 V CA -1.031 61.369 62.300 0.166 0.000 1.048 262 V CB 1.877 33.792 31.823 0.153 0.000 1.092 262 V HN 0.522 nan 8.190 nan 0.000 0.447 263 I N 1.983 122.609 120.570 0.094 0.000 2.418 263 I HA 0.504 4.676 4.170 0.004 0.000 0.287 263 I C -0.419 175.711 176.117 0.023 0.000 1.008 263 I CA -0.524 60.823 61.300 0.079 0.000 1.104 263 I CB 1.476 39.531 38.000 0.092 0.000 1.264 263 I HN 0.596 nan 8.210 nan 0.000 0.438 264 I N 6.503 127.093 120.570 0.034 0.000 2.342 264 I HA 0.151 4.324 4.170 0.004 0.000 0.291 264 I C 1.242 177.400 176.117 0.068 0.000 1.010 264 I CA -0.237 61.052 61.300 -0.020 0.000 1.308 264 I CB 1.635 39.605 38.000 -0.049 0.000 1.400 264 I HN 0.494 nan 8.210 nan 0.000 0.488 265 V N 2.792 122.712 119.914 0.010 0.000 3.661 265 V HA 0.400 4.523 4.120 0.004 0.000 0.271 265 V C 0.574 176.696 176.094 0.046 0.000 1.315 265 V CA 0.113 62.450 62.300 0.063 0.000 1.072 265 V CB -0.107 31.723 31.823 0.011 0.000 0.830 265 V HN 0.860 nan 8.190 nan 0.000 0.443 266 R N -0.427 119.999 120.500 -0.124 0.000 2.644 266 R HA 0.656 4.999 4.340 0.004 0.000 0.257 266 R C -2.443 173.612 176.300 -0.409 0.000 1.082 266 R CA -0.374 55.559 56.100 -0.277 0.000 0.927 266 R CB 2.591 32.547 30.300 -0.574 0.000 1.258 266 R HN 0.061 nan 8.270 nan 0.000 0.459 267 V N 2.955 122.566 119.914 -0.506 0.000 2.577 267 V HA 0.463 4.586 4.120 0.004 0.000 0.303 267 V C -0.735 175.271 176.094 -0.146 0.000 1.042 267 V CA -0.730 61.352 62.300 -0.364 0.000 0.872 267 V CB 1.900 33.374 31.823 -0.581 0.000 0.998 267 V HN 0.769 nan 8.190 nan 0.000 0.423 268 E N 4.503 124.678 120.200 -0.042 0.000 2.256 268 E HA 0.625 4.978 4.350 0.004 0.000 0.267 268 E C -1.433 175.164 176.600 -0.004 0.000 0.892 268 E CA -0.875 55.520 56.400 -0.009 0.000 0.775 268 E CB 2.697 32.426 29.700 0.048 0.000 1.207 268 E HN 0.368 nan 8.360 nan 0.000 0.420 269 I N 2.630 123.203 120.570 0.005 0.000 2.418 269 I HA 0.171 4.344 4.170 0.004 0.000 0.287 269 I C 0.278 176.421 176.117 0.043 0.000 1.008 269 I CA -0.585 60.731 61.300 0.027 0.000 1.104 269 I CB 0.612 38.624 38.000 0.020 0.000 1.264 269 I HN 0.748 nan 8.210 nan 0.000 0.438 270 N N 4.670 123.410 118.700 0.067 0.000 2.725 270 N HA -0.219 4.524 4.740 0.004 0.000 0.249 270 N C 1.049 176.584 175.510 0.043 0.000 1.103 270 N CA 1.173 54.262 53.050 0.065 0.000 0.707 270 N CB -0.489 38.036 38.487 0.064 0.000 1.043 270 N HN 1.169 nan 8.380 nan 0.000 0.553 271 G N -2.040 106.783 108.800 0.037 0.000 2.205 271 G HA2 -0.330 3.632 3.960 0.004 0.000 0.261 271 G HA3 -0.330 3.632 3.960 0.004 0.000 0.261 271 G C -0.325 174.582 174.900 0.012 0.000 0.980 271 G CA 0.553 45.671 45.100 0.029 0.000 0.632 271 G HN 0.465 nan 8.290 nan 0.000 0.533 272 Q N 1.121 120.926 119.800 0.008 0.000 2.303 272 Q HA 0.375 4.717 4.340 0.004 0.000 0.257 272 Q C -0.326 175.664 176.000 -0.016 0.000 0.941 272 Q CA -0.553 55.247 55.803 -0.005 0.000 0.931 272 Q CB 1.521 30.258 28.738 -0.001 0.000 1.215 272 Q HN 0.406 nan 8.270 nan 0.000 0.437 273 D N 2.336 122.716 120.400 -0.032 0.000 2.493 273 D HA -0.055 4.588 4.640 0.004 0.000 0.240 273 D C 0.892 177.188 176.300 -0.006 0.000 1.142 273 D CA 0.232 54.208 54.000 -0.041 0.000 0.872 273 D CB 0.857 41.621 40.800 -0.059 0.000 1.173 273 D HN 0.510 nan 8.370 nan 0.000 0.467 274 L N 3.172 124.410 121.223 0.025 0.000 2.376 274 L HA -0.062 4.281 4.340 0.004 0.000 0.219 274 L C 1.327 178.234 176.870 0.060 0.000 1.133 274 L CA 0.371 55.246 54.840 0.059 0.000 0.816 274 L CB -0.444 41.692 42.059 0.129 0.000 0.933 274 L HN 0.699 nan 8.230 nan 0.000 0.449 275 K N 1.013 121.447 120.400 0.056 0.000 3.619 275 K HA -0.210 4.112 4.320 0.004 0.000 0.275 275 K C -0.469 176.130 176.600 -0.001 0.000 0.993 275 K CA 0.349 56.646 56.287 0.017 0.000 0.787 275 K CB -0.714 31.783 32.500 -0.005 0.000 1.431 275 K HN 0.245 nan 8.250 nan 0.000 0.451 276 M N 1.577 121.172 119.600 -0.009 0.000 2.518 276 M HA 0.230 4.712 4.480 0.004 0.000 0.300 276 M C -0.744 175.421 176.300 -0.225 0.000 1.175 276 M CA -0.869 54.348 55.300 -0.138 0.000 0.890 276 M CB 1.453 33.918 32.600 -0.226 0.000 1.710 276 M HN 0.252 nan 8.290 nan 0.000 0.453 277 D N 2.386 122.665 120.400 -0.201 0.000 2.531 277 D HA -0.027 4.615 4.640 0.004 0.000 0.239 277 D C 1.124 177.235 176.300 -0.314 0.000 1.144 277 D CA 0.076 53.968 54.000 -0.179 0.000 0.869 277 D CB 0.924 41.651 40.800 -0.121 0.000 1.160 277 D HN 0.878 nan 8.370 nan 0.000 0.484 278 c N 3.628 122.104 118.600 -0.207 0.000 2.456 278 c HA 0.075 4.647 4.570 0.004 0.000 0.279 278 c C 2.043 176.070 174.090 -0.105 0.000 1.427 278 c CA -0.221 55.993 56.329 -0.193 0.000 1.778 278 c CB -0.632 41.923 42.510 0.075 0.000 1.842 278 c HN 0.597 nan 8.230 nan 0.000 0.531 279 K N 1.007 121.376 120.400 -0.052 0.000 2.209 279 K HA -0.086 4.237 4.320 0.004 0.000 0.204 279 K C 2.088 178.745 176.600 0.095 0.000 1.048 279 K CA 1.318 57.654 56.287 0.081 0.000 0.940 279 K CB -0.121 32.443 32.500 0.107 0.000 0.729 279 K HN 0.565 nan 8.250 nan 0.000 0.451 280 E N 0.139 120.275 120.200 -0.107 0.000 2.153 280 E HA -0.174 4.179 4.350 0.004 0.000 0.194 280 E C 1.719 178.310 176.600 -0.014 0.000 0.988 280 E CA 1.241 57.580 56.400 -0.101 0.000 0.811 280 E CB -0.201 29.350 29.700 -0.248 0.000 0.746 280 E HN 0.549 nan 8.360 nan 0.000 0.466 281 Y N 0.769 121.116 120.300 0.079 0.000 2.421 281 Y HA -0.036 4.517 4.550 0.004 0.000 0.292 281 Y C 1.397 177.329 175.900 0.054 0.000 1.136 281 Y CA 0.363 58.494 58.100 0.052 0.000 1.255 281 Y CB 0.192 38.666 38.460 0.023 0.000 0.991 281 Y HN 0.019 nan 8.280 nan 0.000 0.552 282 N N -0.914 117.910 118.700 0.207 0.000 2.291 282 N HA -0.033 4.710 4.740 0.004 0.000 0.244 282 N C -0.762 174.804 175.510 0.094 0.000 1.216 282 N CA -0.195 52.944 53.050 0.149 0.000 0.879 282 N CB 0.097 38.691 38.487 0.179 0.000 1.167 282 N HN 0.186 nan 8.380 nan 0.000 0.515 283 Y N 2.817 123.056 120.300 -0.101 0.000 2.650 283 Y HA 0.027 4.579 4.550 0.005 0.000 0.331 283 Y C 1.106 176.715 175.900 -0.486 0.000 1.165 283 Y CA 0.378 58.200 58.100 -0.463 0.000 1.473 283 Y CB 0.011 38.261 38.460 -0.351 0.000 1.224 283 Y HN 0.268 nan 8.280 nan 0.000 0.533 284 D N 1.991 121.776 120.400 -1.024 0.000 4.086 284 D HA -0.268 4.374 4.640 0.004 0.000 0.197 284 D C -0.866 175.376 176.300 -0.097 0.000 1.042 284 D CA 2.622 56.303 54.000 -0.532 0.000 2.327 284 D CB -1.061 39.355 40.800 -0.640 0.000 1.166 284 D HN 0.857 nan 8.370 nan 0.000 0.431 285 K N -1.634 118.698 120.400 -0.114 0.000 2.711 285 K HA 0.710 5.032 4.320 0.004 0.000 0.294 285 K C -1.707 174.871 176.600 -0.037 0.000 1.037 285 K CA -0.874 55.425 56.287 0.021 0.000 0.858 285 K CB 1.584 34.114 32.500 0.051 0.000 1.521 285 K HN 0.066 nan 8.250 nan 0.000 0.386 286 S N 0.863 116.573 115.700 0.016 0.000 2.532 286 S HA 0.667 5.140 4.470 0.004 0.000 0.299 286 S C -0.609 173.993 174.600 0.003 0.000 1.105 286 S CA -0.875 57.323 58.200 -0.004 0.000 1.018 286 S CB 0.700 63.925 63.200 0.041 0.000 1.021 286 S HN 0.581 nan 8.310 nan 0.000 0.483 287 I N -0.714 119.835 120.570 -0.035 0.000 2.934 287 I HA 0.798 4.971 4.170 0.004 0.000 0.306 287 I C -1.278 174.900 176.117 0.102 0.000 1.110 287 I CA -1.256 60.058 61.300 0.022 0.000 1.019 287 I CB 1.850 39.771 38.000 -0.131 0.000 1.227 287 I HN 0.261 nan 8.210 nan 0.000 0.434 288 V N 2.905 122.949 119.914 0.217 0.000 2.350 288 V HA 0.396 4.518 4.120 0.004 0.000 0.276 288 V C -0.872 175.388 176.094 0.277 0.000 1.028 288 V CA 0.078 62.525 62.300 0.244 0.000 0.860 288 V CB 0.935 32.910 31.823 0.254 0.000 0.990 288 V HN 0.754 nan 8.190 nan 0.000 0.453 289 D N 2.931 123.445 120.400 0.190 0.000 2.358 289 D HA 0.199 4.841 4.640 0.004 0.000 0.253 289 D C 1.050 177.413 176.300 0.105 0.000 1.288 289 D CA -0.072 54.016 54.000 0.146 0.000 0.950 289 D CB 1.805 42.662 40.800 0.096 0.000 1.197 289 D HN 0.477 nan 8.370 nan 0.000 0.550 290 S N 1.174 116.923 115.700 0.082 0.000 2.507 290 S HA 0.004 4.477 4.470 0.004 0.000 0.235 290 S C 1.776 176.397 174.600 0.035 0.000 0.988 290 S CA 0.707 58.934 58.200 0.045 0.000 0.944 290 S CB 0.118 63.308 63.200 -0.017 0.000 0.762 290 S HN 0.384 nan 8.310 nan 0.000 0.526 291 G N 0.279 109.086 108.800 0.012 0.000 2.939 291 G HA2 0.262 4.224 3.960 0.004 0.000 0.210 291 G HA3 0.262 4.224 3.960 0.004 0.000 0.210 291 G C 0.228 175.120 174.900 -0.013 0.000 1.160 291 G CA 0.018 45.098 45.100 -0.034 0.000 0.770 291 G HN 0.476 nan 8.290 nan 0.000 0.543 292 T N 0.096 114.666 114.554 0.026 0.000 2.859 292 T HA 0.394 4.746 4.350 0.004 0.000 0.281 292 T C 1.307 176.037 174.700 0.051 0.000 1.005 292 T CA -0.326 61.792 62.100 0.030 0.000 1.025 292 T CB 1.977 70.861 68.868 0.026 0.000 0.977 292 T HN -0.044 nan 8.240 nan 0.000 0.458 293 T N 2.801 117.384 114.554 0.048 0.000 2.770 293 T HA 0.018 4.371 4.350 0.004 0.000 0.258 293 T C 1.034 175.766 174.700 0.054 0.000 1.039 293 T CA 0.771 62.909 62.100 0.062 0.000 1.143 293 T CB -0.075 68.826 68.868 0.054 0.000 0.866 293 T HN 0.395 nan 8.240 nan 0.000 0.428 294 N N 1.250 119.966 118.700 0.025 0.000 2.445 294 N HA 0.342 5.085 4.740 0.004 0.000 0.264 294 N C -0.720 174.794 175.510 0.007 0.000 1.227 294 N CA -0.725 52.327 53.050 0.002 0.000 0.963 294 N CB 0.297 38.763 38.487 -0.034 0.000 1.188 294 N HN 0.085 nan 8.380 nan 0.000 0.491 295 L N 1.429 122.648 121.223 -0.006 0.000 2.385 295 L HA 0.204 4.547 4.340 0.004 0.000 0.281 295 L C -0.129 176.729 176.870 -0.021 0.000 1.106 295 L CA 0.256 55.093 54.840 -0.005 0.000 0.856 295 L CB -0.276 41.776 42.059 -0.011 0.000 1.186 295 L HN 0.332 nan 8.230 nan 0.000 0.453 296 R N 6.144 126.633 120.500 -0.018 0.000 2.393 296 R HA 0.663 5.006 4.340 0.004 0.000 0.310 296 R C -1.193 175.105 176.300 -0.003 0.000 0.968 296 R CA -0.744 55.336 56.100 -0.034 0.000 0.867 296 R CB 1.311 31.576 30.300 -0.057 0.000 1.124 296 R HN 0.605 nan 8.270 nan 0.000 0.450 297 L N 3.784 125.028 121.223 0.035 0.000 2.362 297 L HA 0.504 4.846 4.340 0.004 0.000 0.271 297 L C -2.315 174.612 176.870 0.095 0.000 1.002 297 L CA -2.785 52.114 54.840 0.099 0.000 0.818 297 L CB 2.240 44.422 42.059 0.205 0.000 1.298 297 L HN 0.274 nan 8.230 nan 0.000 0.420 298 P HA -0.051 nan 4.420 nan 0.000 0.265 298 P C 0.277 177.683 177.300 0.176 0.000 1.187 298 P CA 0.016 63.191 63.100 0.125 0.000 0.766 298 P CB 0.633 32.441 31.700 0.182 0.000 0.820 299 K N 4.234 124.728 120.400 0.156 0.000 2.052 299 K HA -0.291 4.032 4.320 0.004 0.000 0.215 299 K C 1.785 178.508 176.600 0.205 0.000 1.053 299 K CA 2.126 58.520 56.287 0.178 0.000 0.934 299 K CB -0.205 32.371 32.500 0.126 0.000 0.717 299 K HN 0.273 nan 8.250 nan 0.000 0.450 300 K N 0.229 120.712 120.400 0.138 0.000 2.057 300 K HA -0.118 4.205 4.320 0.004 0.000 0.207 300 K C 1.883 178.548 176.600 0.107 0.000 1.049 300 K CA 1.547 57.888 56.287 0.090 0.000 0.931 300 K CB 0.077 32.594 32.500 0.028 0.000 0.714 300 K HN 0.082 nan 8.250 nan 0.000 0.440 301 V N 0.989 120.995 119.914 0.152 0.000 2.379 301 V HA -0.186 3.936 4.120 0.004 0.000 0.245 301 V C 2.027 178.221 176.094 0.168 0.000 1.044 301 V CA 1.607 64.015 62.300 0.181 0.000 1.036 301 V CB -0.635 31.340 31.823 0.254 0.000 0.664 301 V HN 0.326 nan 8.190 nan 0.000 0.453 302 F N 1.553 121.546 119.950 0.072 0.000 2.095 302 F HA -0.166 4.363 4.527 0.004 0.000 0.298 302 F C 2.477 178.316 175.800 0.064 0.000 1.104 302 F CA 1.909 59.951 58.000 0.069 0.000 1.232 302 F CB -0.203 38.839 39.000 0.069 0.000 0.987 302 F HN 0.111 nan 8.300 nan 0.000 0.475 303 E N 0.639 120.850 120.200 0.019 0.000 2.077 303 E HA -0.179 4.174 4.350 0.004 0.000 0.193 303 E C 2.419 178.924 176.600 -0.158 0.000 0.989 303 E CA 1.208 57.544 56.400 -0.107 0.000 0.800 303 E CB -0.915 28.808 29.700 0.039 0.000 0.746 303 E HN 0.511 nan 8.360 nan 0.000 0.452 304 A N 1.343 124.118 122.820 -0.074 0.000 1.930 304 A HA -0.013 4.310 4.320 0.004 0.000 0.217 304 A C 2.398 179.922 177.584 -0.099 0.000 1.175 304 A CA 1.811 53.810 52.037 -0.063 0.000 0.627 304 A CB -0.443 18.557 19.000 0.001 0.000 0.815 304 A HN 0.258 nan 8.150 nan 0.000 0.443 305 A N -0.534 122.217 122.820 -0.114 0.000 1.898 305 A HA 0.032 4.355 4.320 0.004 0.000 0.216 305 A C 2.198 179.672 177.584 -0.184 0.000 1.181 305 A CA 1.671 53.640 52.037 -0.115 0.000 0.620 305 A CB -0.872 18.081 19.000 -0.079 0.000 0.819 305 A HN 0.361 nan 8.150 nan 0.000 0.442 306 V N 0.533 120.236 119.914 -0.351 0.000 2.343 306 V HA -0.277 3.846 4.120 0.004 0.000 0.247 306 V C 2.545 178.360 176.094 -0.464 0.000 1.051 306 V CA 2.362 64.389 62.300 -0.455 0.000 1.036 306 V CB -0.676 30.769 31.823 -0.630 0.000 0.654 306 V HN 0.729 nan 8.190 nan 0.000 0.451 307 K N -0.068 120.135 120.400 -0.328 0.000 2.063 307 K HA -0.223 4.100 4.320 0.004 0.000 0.208 307 K C 2.433 178.916 176.600 -0.196 0.000 1.048 307 K CA 1.962 58.096 56.287 -0.255 0.000 0.928 307 K CB -0.288 32.113 32.500 -0.165 0.000 0.713 307 K HN 0.403 nan 8.250 nan 0.000 0.442 308 S N 0.252 115.866 115.700 -0.142 0.000 2.387 308 S HA -0.004 4.469 4.470 0.004 0.000 0.226 308 S C 1.882 176.455 174.600 -0.045 0.000 1.026 308 S CA 0.743 58.898 58.200 -0.075 0.000 0.972 308 S CB -0.171 63.004 63.200 -0.043 0.000 0.814 308 S HN 0.358 nan 8.310 nan 0.000 0.477 309 I N 1.061 121.600 120.570 -0.052 0.000 2.315 309 I HA -0.141 4.031 4.170 0.004 0.000 0.248 309 I C 2.517 178.663 176.117 0.049 0.000 1.117 309 I CA 1.047 62.399 61.300 0.086 0.000 1.404 309 I CB -0.257 37.872 38.000 0.216 0.000 1.071 309 I HN 0.241 nan 8.210 nan 0.000 0.419 310 K N 1.032 121.274 120.400 -0.263 0.000 2.032 310 K HA -0.176 4.146 4.320 0.004 0.000 0.209 310 K C 2.292 178.858 176.600 -0.057 0.000 1.048 310 K CA 1.650 57.795 56.287 -0.237 0.000 0.927 310 K CB -0.295 31.922 32.500 -0.472 0.000 0.712 310 K HN 0.307 nan 8.250 nan 0.000 0.441 311 A N 1.334 124.107 122.820 -0.078 0.000 1.902 311 A HA -0.135 4.188 4.320 0.004 0.000 0.217 311 A C 2.326 179.903 177.584 -0.013 0.000 1.181 311 A CA 1.927 53.937 52.037 -0.045 0.000 0.623 311 A CB -0.638 18.333 19.000 -0.049 0.000 0.818 311 A HN 0.361 nan 8.150 nan 0.000 0.443 312 A N -0.019 122.811 122.820 0.016 0.000 1.968 312 A HA 0.019 4.342 4.320 0.004 0.000 0.217 312 A C 2.184 179.771 177.584 0.004 0.000 1.169 312 A CA 1.870 53.925 52.037 0.030 0.000 0.638 312 A CB -0.612 18.437 19.000 0.081 0.000 0.812 312 A HN 1.004 nan 8.150 nan 0.000 0.446 313 S N -0.016 115.693 115.700 0.016 0.000 2.614 313 S HA 0.069 4.541 4.470 0.004 0.000 0.230 313 S C 1.357 175.935 174.600 -0.036 0.000 0.952 313 S CA 0.603 58.756 58.200 -0.079 0.000 0.949 313 S CB -0.435 62.690 63.200 -0.124 0.000 0.786 313 S HN 0.718 nan 8.310 nan 0.000 0.478 314 S N 0.737 116.422 115.700 -0.025 0.000 2.500 314 S HA -0.116 4.357 4.470 0.004 0.000 0.239 314 S C 1.632 176.185 174.600 -0.078 0.000 0.989 314 S CA 1.253 59.430 58.200 -0.039 0.000 0.951 314 S CB -1.093 62.085 63.200 -0.036 0.000 0.759 314 S HN 0.535 nan 8.310 nan 0.000 0.523 315 T N 1.349 115.851 114.554 -0.086 0.000 3.007 315 T HA 0.034 4.387 4.350 0.004 0.000 0.270 315 T C 0.265 174.890 174.700 -0.126 0.000 1.107 315 T CA 0.708 62.753 62.100 -0.090 0.000 1.118 315 T CB -0.259 68.561 68.868 -0.080 0.000 0.889 315 T HN 0.655 nan 8.240 nan 0.000 0.506 316 E N 0.910 120.995 120.200 -0.191 0.000 2.266 316 E HA 0.418 4.770 4.350 0.004 0.000 0.268 316 E C -0.992 175.244 176.600 -0.607 0.000 0.879 316 E CA -1.001 55.181 56.400 -0.363 0.000 0.762 316 E CB 1.548 31.046 29.700 -0.336 0.000 1.199 316 E HN -0.016 nan 8.360 nan 0.000 0.422 317 K N 2.209 122.231 120.400 -0.628 0.000 2.221 317 K HA 0.517 4.840 4.320 0.004 0.000 0.258 317 K C -0.904 175.296 176.600 -0.666 0.000 0.944 317 K CA -0.449 55.550 56.287 -0.480 0.000 0.823 317 K CB 1.033 33.422 32.500 -0.185 0.000 1.113 317 K HN 0.376 nan 8.250 nan 0.000 0.431 318 F N 2.249 122.285 119.950 0.143 0.000 2.561 318 F HA 0.412 4.942 4.527 0.005 0.000 0.321 318 F C -1.626 174.263 175.800 0.149 0.000 1.065 318 F CA -2.168 55.836 58.000 0.007 0.000 0.934 318 F CB 1.115 39.945 39.000 -0.282 0.000 1.215 318 F HN 0.336 nan 8.300 nan 0.000 0.471 319 P HA 0.069 nan 4.420 nan 0.000 0.271 319 P C -0.112 177.396 177.300 0.346 0.000 1.218 319 P CA -0.092 63.148 63.100 0.233 0.000 0.780 319 P CB 0.941 32.728 31.700 0.144 0.000 0.901 320 D N 2.007 122.600 120.400 0.321 0.000 2.190 320 D HA -0.129 4.513 4.640 0.004 0.000 0.200 320 D C 2.095 178.582 176.300 0.312 0.000 0.992 320 D CA 1.843 56.063 54.000 0.366 0.000 0.854 320 D CB -0.725 40.215 40.800 0.233 0.000 0.936 320 D HN 0.641 nan 8.370 nan 0.000 0.462 321 G N -0.040 108.894 108.800 0.223 0.000 2.443 321 G HA2 -0.249 3.714 3.960 0.004 0.000 0.219 321 G HA3 -0.249 3.714 3.960 0.004 0.000 0.219 321 G C 1.395 176.393 174.900 0.164 0.000 1.131 321 G CA 0.195 45.398 45.100 0.172 0.000 0.775 321 G HN 0.277 nan 8.290 nan 0.000 0.547 322 F N 0.351 120.291 119.950 -0.017 0.000 2.113 322 F HA 0.025 4.555 4.527 0.004 0.000 0.297 322 F C 2.162 177.861 175.800 -0.170 0.000 1.103 322 F CA 0.997 58.885 58.000 -0.188 0.000 1.248 322 F CB -0.315 38.413 39.000 -0.454 0.000 0.999 322 F HN 0.212 nan 8.300 nan 0.000 0.475 323 W N 0.505 121.717 121.300 -0.147 0.000 2.519 323 W HA 0.014 4.677 4.660 0.004 0.000 0.266 323 W C 1.754 178.343 176.519 0.116 0.000 1.253 323 W CA 0.378 57.551 57.345 -0.287 0.000 1.274 323 W CB -0.389 29.009 29.460 -0.103 0.000 1.114 323 W HN -0.023 nan 8.180 nan 0.000 0.596 324 L N 0.479 121.885 121.223 0.306 0.000 2.599 324 L HA 0.233 4.575 4.340 0.004 0.000 0.230 324 L C 1.843 178.818 176.870 0.176 0.000 1.141 324 L CA 0.642 55.645 54.840 0.273 0.000 0.877 324 L CB -0.915 41.264 42.059 0.199 0.000 1.009 324 L HN 0.250 nan 8.230 nan 0.000 0.447 325 G N 0.111 108.994 108.800 0.138 0.000 2.153 325 G HA2 -0.299 3.663 3.960 0.004 0.000 0.252 325 G HA3 -0.299 3.663 3.960 0.004 0.000 0.252 325 G C 0.701 175.637 174.900 0.061 0.000 0.994 325 G CA 0.766 45.919 45.100 0.088 0.000 0.698 325 G HN 0.497 nan 8.290 nan 0.000 0.521 326 E N -0.172 120.070 120.200 0.070 0.000 2.035 326 E HA 0.060 4.413 4.350 0.004 0.000 0.191 326 E C 1.554 178.197 176.600 0.071 0.000 0.966 326 E CA 0.897 57.338 56.400 0.068 0.000 0.823 326 E CB -0.072 29.674 29.700 0.076 0.000 0.791 326 E HN 0.830 nan 8.360 nan 0.000 0.459 327 Q N 1.126 120.980 119.800 0.090 0.000 2.205 327 Q HA 0.434 4.776 4.340 0.004 0.000 0.249 327 Q C -0.404 175.672 176.000 0.126 0.000 0.948 327 Q CA -0.509 55.347 55.803 0.088 0.000 0.895 327 Q CB 1.215 29.999 28.738 0.078 0.000 1.249 327 Q HN 0.058 nan 8.270 nan 0.000 0.458 328 L N 1.342 122.608 121.223 0.072 0.000 2.436 328 L HA 0.363 4.706 4.340 0.004 0.000 0.265 328 L C -0.076 176.772 176.870 -0.037 0.000 1.168 328 L CA -0.831 54.043 54.840 0.056 0.000 0.815 328 L CB 1.073 43.128 42.059 -0.007 0.000 1.109 328 L HN 0.506 nan 8.230 nan 0.000 0.462 329 V N 2.108 121.936 119.914 -0.143 0.000 2.459 329 V HA 0.476 4.598 4.120 0.004 0.000 0.295 329 V C -0.618 175.175 176.094 -0.502 0.000 1.029 329 V CA -0.312 61.666 62.300 -0.536 0.000 0.874 329 V CB 1.441 32.575 31.823 -1.148 0.000 0.985 329 V HN 0.884 nan 8.190 nan 0.000 0.438 330 c N 6.422 124.661 118.600 -0.602 0.000 2.634 330 c HA 0.722 5.295 4.570 0.004 0.000 0.313 330 c C -0.780 173.000 174.090 -0.516 0.000 1.198 330 c CA -1.039 55.065 56.329 -0.375 0.000 1.605 330 c CB 1.412 43.806 42.510 -0.193 0.000 2.196 330 c HN 0.921 nan 8.230 nan 0.000 0.486 331 W N 0.961 122.273 121.300 0.020 0.000 2.864 331 W HA 0.417 5.080 4.660 0.004 0.000 0.343 331 W C -0.131 176.389 176.519 0.001 0.000 1.109 331 W CA -0.496 56.852 57.345 0.006 0.000 1.192 331 W CB 1.120 30.574 29.460 -0.010 0.000 1.426 331 W HN 0.729 nan 8.180 nan 0.000 0.529 332 Q N 1.753 121.688 119.800 0.224 0.000 2.304 332 Q HA 0.227 4.570 4.340 0.004 0.000 0.315 332 Q C 0.367 176.444 176.000 0.130 0.000 1.075 332 Q CA 0.223 56.103 55.803 0.129 0.000 0.988 332 Q CB 0.773 29.570 28.738 0.098 0.000 1.146 332 Q HN 0.453 nan 8.270 nan 0.000 0.383 333 A N 3.563 126.437 122.820 0.090 0.000 2.591 333 A HA 0.285 4.607 4.320 0.004 0.000 0.244 333 A C 1.274 178.908 177.584 0.085 0.000 1.031 333 A CA 0.848 52.935 52.037 0.084 0.000 0.767 333 A CB -0.793 18.239 19.000 0.055 0.000 0.942 333 A HN 1.497 nan 8.150 nan 0.000 0.514 334 G N 1.505 110.365 108.800 0.100 0.000 2.176 334 G HA2 -0.239 3.723 3.960 0.004 0.000 0.253 334 G HA3 -0.239 3.723 3.960 0.004 0.000 0.253 334 G C 0.818 175.749 174.900 0.053 0.000 0.979 334 G CA 1.197 46.350 45.100 0.089 0.000 0.641 334 G HN 2.199 nan 8.290 nan 0.000 0.530 335 T N -1.525 113.045 114.554 0.026 0.000 3.134 335 T HA 0.417 4.769 4.350 0.004 0.000 0.260 335 T C 0.834 175.366 174.700 -0.280 0.000 1.027 335 T CA 0.899 62.967 62.100 -0.052 0.000 0.913 335 T CB 0.334 69.212 68.868 0.017 0.000 1.046 335 T HN 0.369 nan 8.240 nan 0.000 0.553 336 T N 5.997 120.304 114.554 -0.412 0.000 2.822 336 T HA 0.153 4.505 4.350 0.004 0.000 0.288 336 T C -2.159 171.845 174.700 -1.160 0.000 0.991 336 T CA -0.505 60.943 62.100 -1.088 0.000 1.176 336 T CB 0.616 68.706 68.868 -1.297 0.000 0.951 336 T HN 0.252 nan 8.240 nan 0.000 0.526 337 P HA 0.117 nan 4.420 nan 0.000 0.226 337 P C 0.226 177.323 177.300 -0.339 0.000 1.783 337 P CA -0.333 62.407 63.100 -0.600 0.000 0.980 337 P CB -0.331 31.079 31.700 -0.484 0.000 1.967 338 W N 1.405 122.612 121.300 -0.154 0.000 2.325 338 W HA -0.182 4.481 4.660 0.004 0.000 0.299 338 W C 1.836 178.385 176.519 0.051 0.000 1.215 338 W CA 0.874 58.192 57.345 -0.045 0.000 1.244 338 W CB -1.367 28.052 29.460 -0.067 0.000 1.140 338 W HN 0.264 nan 8.180 nan 0.000 0.523 339 N N 0.557 119.370 118.700 0.189 0.000 2.381 339 N HA -0.096 4.647 4.740 0.004 0.000 0.182 339 N C 1.670 177.207 175.510 0.045 0.000 1.025 339 N CA 1.261 54.362 53.050 0.085 0.000 0.888 339 N CB -0.368 38.093 38.487 -0.042 0.000 0.965 339 N HN 0.279 nan 8.380 nan 0.000 0.438 340 I N -2.605 117.962 120.570 -0.006 0.000 3.251 340 I HA 0.122 4.295 4.170 0.004 0.000 0.277 340 I C -0.484 175.543 176.117 -0.150 0.000 1.268 340 I CA 0.275 61.502 61.300 -0.122 0.000 1.449 340 I CB -0.043 37.811 38.000 -0.244 0.000 1.083 340 I HN -0.202 nan 8.210 nan 0.000 0.464 341 F N 3.800 123.842 119.950 0.154 0.000 2.404 341 F HA 0.562 5.092 4.527 0.005 0.000 0.339 341 F C -2.020 173.940 175.800 0.266 0.000 1.105 341 F CA -2.725 55.433 58.000 0.262 0.000 1.087 341 F CB 0.618 39.779 39.000 0.269 0.000 1.143 341 F HN -0.135 nan 8.300 nan 0.000 0.491 342 P HA 0.193 nan 4.420 nan 0.000 0.276 342 P C -0.768 176.771 177.300 0.398 0.000 1.252 342 P CA -0.265 63.040 63.100 0.342 0.000 0.802 342 P CB 1.386 33.239 31.700 0.255 0.000 1.035 343 V N 2.302 122.372 119.914 0.259 0.000 2.607 343 V HA 0.227 4.350 4.120 0.004 0.000 0.289 343 V C 0.766 176.966 176.094 0.177 0.000 1.053 343 V CA -0.345 62.096 62.300 0.236 0.000 0.996 343 V CB 0.554 32.466 31.823 0.147 0.000 0.995 343 V HN 0.336 nan 8.190 nan 0.000 0.476 344 I N 2.996 123.665 120.570 0.164 0.000 2.378 344 I HA 0.369 4.542 4.170 0.004 0.000 0.291 344 I C 0.032 176.154 176.117 0.008 0.000 0.992 344 I CA -0.008 61.325 61.300 0.056 0.000 1.154 344 I CB 1.797 39.797 38.000 0.001 0.000 1.315 344 I HN 0.506 nan 8.210 nan 0.000 0.448 345 S N 7.148 122.821 115.700 -0.045 0.000 2.456 345 S HA 0.582 5.055 4.470 0.004 0.000 0.316 345 S C -0.377 174.116 174.600 -0.179 0.000 1.089 345 S CA -0.594 57.516 58.200 -0.151 0.000 1.101 345 S CB 0.929 64.017 63.200 -0.186 0.000 0.995 345 S HN 0.345 nan 8.310 nan 0.000 0.468 346 L N 4.047 125.103 121.223 -0.279 0.000 2.280 346 L HA 0.472 4.815 4.340 0.004 0.000 0.287 346 L C -1.189 175.422 176.870 -0.432 0.000 1.023 346 L CA -0.767 53.899 54.840 -0.290 0.000 0.819 346 L CB 0.480 42.366 42.059 -0.289 0.000 1.212 346 L HN 0.593 nan 8.230 nan 0.000 0.420 347 Y N 4.025 124.064 120.300 -0.435 0.000 2.327 347 Y HA 0.455 5.007 4.550 0.004 0.000 0.336 347 Y C 0.150 175.753 175.900 -0.496 0.000 1.035 347 Y CA -0.304 57.508 58.100 -0.480 0.000 1.165 347 Y CB 0.993 39.215 38.460 -0.396 0.000 1.181 347 Y HN 0.381 nan 8.280 nan 0.000 0.494 348 L N 4.240 125.080 121.223 -0.639 0.000 2.331 348 L HA 0.466 4.808 4.340 0.004 0.000 0.275 348 L C 0.135 176.767 176.870 -0.396 0.000 1.022 348 L CA -1.044 53.440 54.840 -0.594 0.000 0.812 348 L CB 1.573 43.084 42.059 -0.913 0.000 1.257 348 L HN 0.627 nan 8.230 nan 0.000 0.435 349 M N 1.543 121.068 119.600 -0.124 0.000 2.260 349 M HA 0.157 4.639 4.480 0.004 0.000 0.348 349 M C 0.583 176.975 176.300 0.155 0.000 1.342 349 M CA 0.398 55.715 55.300 0.030 0.000 1.040 349 M CB 0.608 33.249 32.600 0.069 0.000 1.810 349 M HN 0.711 nan 8.290 nan 0.000 0.453 350 G N 3.149 112.089 108.800 0.234 0.000 2.525 350 G HA2 0.212 4.174 3.960 0.004 0.000 0.287 350 G HA3 0.212 4.174 3.960 0.004 0.000 0.287 350 G C -0.001 175.061 174.900 0.270 0.000 1.350 350 G CA -0.452 44.874 45.100 0.378 0.000 1.039 350 G HN 0.873 nan 8.290 nan 0.000 0.513 351 E N -1.528 118.827 120.200 0.257 0.000 2.489 351 E HA 0.110 4.462 4.350 0.004 0.000 0.193 351 E C 0.026 176.700 176.600 0.123 0.000 1.057 351 E CA 0.105 56.605 56.400 0.166 0.000 0.866 351 E CB 0.605 30.382 29.700 0.128 0.000 0.916 351 E HN 0.051 nan 8.360 nan 0.000 0.500 352 V N 1.123 121.121 119.914 0.140 0.000 2.769 352 V HA 0.122 4.244 4.120 0.004 0.000 0.312 352 V C 0.240 176.397 176.094 0.104 0.000 1.061 352 V CA -0.898 61.466 62.300 0.107 0.000 0.931 352 V CB 2.018 33.904 31.823 0.105 0.000 1.010 352 V HN -0.016 nan 8.190 nan 0.000 0.433 353 T N 4.522 119.123 114.554 0.079 0.000 2.849 353 T HA 0.011 4.364 4.350 0.004 0.000 0.289 353 T C 0.688 175.433 174.700 0.076 0.000 1.010 353 T CA 0.472 62.614 62.100 0.069 0.000 1.161 353 T CB -0.025 68.874 68.868 0.052 0.000 0.989 353 T HN 0.785 nan 8.240 nan 0.000 0.523 354 Q N -0.248 119.597 119.800 0.075 0.000 2.406 354 Q HA -0.195 4.147 4.340 0.004 0.000 0.236 354 Q C 0.037 176.096 176.000 0.098 0.000 0.799 354 Q CA 1.255 57.101 55.803 0.073 0.000 1.286 354 Q CB -1.230 27.542 28.738 0.057 0.000 1.615 354 Q HN 0.805 nan 8.270 nan 0.000 0.621 355 Q N 0.431 120.306 119.800 0.126 0.000 2.230 355 Q HA 0.580 4.923 4.340 0.004 0.000 0.253 355 Q C 0.257 176.377 176.000 0.200 0.000 0.919 355 Q CA 0.094 55.998 55.803 0.169 0.000 0.908 355 Q CB 1.774 30.628 28.738 0.194 0.000 1.245 355 Q HN 0.314 nan 8.270 nan 0.000 0.437 356 S N 0.964 116.805 115.700 0.235 0.000 2.685 356 S HA 0.833 5.306 4.470 0.004 0.000 0.282 356 S C -0.949 173.821 174.600 0.283 0.000 1.159 356 S CA -0.853 57.476 58.200 0.215 0.000 0.833 356 S CB 1.162 64.445 63.200 0.139 0.000 1.151 356 S HN 0.551 nan 8.310 nan 0.000 0.485 357 F N -1.147 118.806 119.950 0.005 0.000 2.650 357 F HA 0.887 5.417 4.527 0.004 0.000 0.320 357 F C -0.559 175.053 175.800 -0.314 0.000 1.091 357 F CA -1.316 56.544 58.000 -0.234 0.000 0.962 357 F CB 1.432 40.013 39.000 -0.699 0.000 1.363 357 F HN 0.930 nan 8.300 nan 0.000 0.482 358 R N 2.115 122.388 120.500 -0.379 0.000 2.740 358 R HA 0.825 5.168 4.340 0.004 0.000 0.282 358 R C -1.354 174.681 176.300 -0.441 0.000 0.969 358 R CA -0.904 54.747 56.100 -0.749 0.000 0.918 358 R CB 2.358 31.858 30.300 -1.332 0.000 1.175 358 R HN 0.984 nan 8.270 nan 0.000 0.464 359 I N -0.575 119.688 120.570 -0.512 0.000 2.441 359 I HA 0.511 4.684 4.170 0.004 0.000 0.295 359 I C -0.462 175.540 176.117 -0.193 0.000 0.994 359 I CA -0.788 60.275 61.300 -0.395 0.000 1.144 359 I CB 2.305 39.835 38.000 -0.784 0.000 1.314 359 I HN 0.783 nan 8.210 nan 0.000 0.445 360 T N 4.385 118.968 114.554 0.049 0.000 2.823 360 T HA 0.663 5.015 4.350 0.004 0.000 0.279 360 T C -0.394 174.437 174.700 0.218 0.000 0.998 360 T CA -0.693 61.454 62.100 0.079 0.000 0.994 360 T CB 1.661 70.555 68.868 0.044 0.000 0.960 360 T HN 0.453 nan 8.240 nan 0.000 0.448 361 I N 4.010 124.685 120.570 0.174 0.000 2.362 361 I HA 0.375 4.547 4.170 0.004 0.000 0.289 361 I C 0.251 176.496 176.117 0.213 0.000 0.994 361 I CA -1.152 60.272 61.300 0.207 0.000 1.158 361 I CB 1.256 39.397 38.000 0.235 0.000 1.315 361 I HN 0.698 nan 8.210 nan 0.000 0.451 362 L N 7.602 128.888 121.223 0.104 0.000 2.439 362 L HA 0.330 4.673 4.340 0.004 0.000 0.259 362 L C -0.959 175.833 176.870 -0.130 0.000 1.129 362 L CA -1.416 53.444 54.840 0.034 0.000 0.803 362 L CB 0.698 42.714 42.059 -0.072 0.000 1.161 362 L HN 0.323 nan 8.230 nan 0.000 0.462 363 P HA -0.160 nan 4.420 nan 0.000 0.220 363 P C 0.932 177.926 177.300 -0.510 0.000 1.148 363 P CA 1.101 63.679 63.100 -0.870 0.000 0.803 363 P CB 0.274 31.790 31.700 -0.306 0.000 0.782 364 Q N -0.283 119.220 119.800 -0.493 0.000 2.291 364 Q HA -0.148 4.195 4.340 0.004 0.000 0.206 364 Q C 2.342 178.201 176.000 -0.234 0.000 0.976 364 Q CA 1.474 56.921 55.803 -0.593 0.000 0.875 364 Q CB -0.545 27.726 28.738 -0.778 0.000 0.927 364 Q HN 0.426 nan 8.270 nan 0.000 0.450 365 Q N -1.480 118.210 119.800 -0.183 0.000 2.165 365 Q HA -0.073 4.270 4.340 0.004 0.000 0.197 365 Q C 1.166 177.196 176.000 0.049 0.000 0.952 365 Q CA 1.084 56.864 55.803 -0.038 0.000 0.848 365 Q CB 0.150 28.896 28.738 0.012 0.000 0.931 365 Q HN 0.677 nan 8.270 nan 0.000 0.470 366 Y N -1.497 118.823 120.300 0.033 0.000 2.457 366 Y HA 0.372 4.924 4.550 0.004 0.000 0.263 366 Y C -0.054 175.856 175.900 0.017 0.000 1.164 366 Y CA -0.321 57.779 58.100 -0.001 0.000 1.274 366 Y CB 0.038 38.487 38.460 -0.018 0.000 1.097 366 Y HN -0.180 nan 8.280 nan 0.000 0.523 367 L N 3.338 124.544 121.223 -0.029 0.000 2.264 367 L HA 0.429 4.772 4.340 0.004 0.000 0.287 367 L C 0.100 177.123 176.870 0.255 0.000 1.039 367 L CA -0.532 54.363 54.840 0.092 0.000 0.829 367 L CB 1.022 42.970 42.059 -0.185 0.000 1.211 367 L HN 0.118 nan 8.230 nan 0.000 0.427 368 R N 5.114 125.779 120.500 0.275 0.000 2.234 368 R HA 0.350 4.693 4.340 0.004 0.000 0.324 368 R C -2.428 174.055 176.300 0.305 0.000 1.054 368 R CA -1.522 54.729 56.100 0.251 0.000 0.912 368 R CB 1.008 31.396 30.300 0.148 0.000 1.030 368 R HN 0.211 nan 8.270 nan 0.000 0.455 369 P HA -0.015 nan 4.420 nan 0.000 0.267 369 P C -1.108 176.176 177.300 -0.025 0.000 1.205 369 P CA -0.112 63.001 63.100 0.022 0.000 0.765 369 P CB 0.914 32.651 31.700 0.061 0.000 0.828 370 V N 4.406 124.254 119.914 -0.109 0.000 2.304 370 V HA 0.133 4.255 4.120 0.004 0.000 0.278 370 V C 0.332 176.377 176.094 -0.081 0.000 1.018 370 V CA -0.634 61.628 62.300 -0.062 0.000 0.814 370 V CB 0.801 32.600 31.823 -0.040 0.000 1.021 370 V HN 0.449 nan 8.190 nan 0.000 0.440 371 E N 3.656 123.823 120.200 -0.056 0.000 2.366 371 E HA 0.289 4.642 4.350 0.004 0.000 0.266 371 E C -0.533 176.039 176.600 -0.046 0.000 1.015 371 E CA 0.165 56.534 56.400 -0.051 0.000 0.906 371 E CB 1.153 30.831 29.700 -0.036 0.000 0.979 371 E HN 0.655 nan 8.360 nan 0.000 0.443 372 D N 2.120 122.492 120.400 -0.046 0.000 2.591 372 D HA -0.005 4.638 4.640 0.004 0.000 0.222 372 D C 0.776 177.055 176.300 -0.034 0.000 1.360 372 D CA -0.480 53.497 54.000 -0.038 0.000 0.967 372 D CB 1.164 41.940 40.800 -0.039 0.000 1.456 372 D HN 0.109 nan 8.370 nan 0.000 0.588 373 V N 2.748 122.646 119.914 -0.027 0.000 2.469 373 V HA -0.116 4.007 4.120 0.004 0.000 0.251 373 V C 2.039 178.120 176.094 -0.021 0.000 1.064 373 V CA 2.102 64.388 62.300 -0.022 0.000 1.066 373 V CB -1.020 30.793 31.823 -0.018 0.000 0.667 373 V HN 0.514 nan 8.190 nan 0.000 0.461 374 A N 1.403 124.210 122.820 -0.022 0.000 2.019 374 A HA -0.109 4.214 4.320 0.004 0.000 0.219 374 A C 2.322 179.893 177.584 -0.022 0.000 1.164 374 A CA 2.284 54.309 52.037 -0.019 0.000 0.644 374 A CB -0.977 18.011 19.000 -0.019 0.000 0.805 374 A HN 0.891 nan 8.150 nan 0.000 0.449 375 T N -2.697 111.840 114.554 -0.028 0.000 3.105 375 T HA 0.126 4.478 4.350 0.004 0.000 0.253 375 T C 1.265 175.947 174.700 -0.031 0.000 1.047 375 T CA 0.742 62.822 62.100 -0.033 0.000 0.944 375 T CB -0.313 68.527 68.868 -0.046 0.000 1.016 375 T HN 0.511 nan 8.240 nan 0.000 0.544 376 S N 1.492 117.177 115.700 -0.025 0.000 2.603 376 S HA -0.128 4.345 4.470 0.004 0.000 0.229 376 S C 1.906 176.501 174.600 -0.008 0.000 0.972 376 S CA 0.324 58.512 58.200 -0.021 0.000 0.935 376 S CB -0.547 62.643 63.200 -0.017 0.000 0.769 376 S HN 0.831 nan 8.310 nan 0.000 0.536 377 Q N 0.419 120.215 119.800 -0.006 0.000 2.369 377 Q HA 0.079 4.421 4.340 0.004 0.000 0.206 377 Q C -0.314 175.694 176.000 0.013 0.000 0.963 377 Q CA 0.882 56.687 55.803 0.004 0.000 0.894 377 Q CB -0.145 28.595 28.738 0.002 0.000 0.965 377 Q HN 0.399 nan 8.270 nan 0.000 0.475 378 D N 0.354 120.757 120.400 0.004 0.000 2.414 378 D HA 0.316 4.959 4.640 0.004 0.000 0.241 378 D C -1.196 175.108 176.300 0.005 0.000 1.008 378 D CA -0.674 53.338 54.000 0.021 0.000 1.001 378 D CB 1.359 42.159 40.800 -0.001 0.000 1.277 378 D HN 0.015 nan 8.370 nan 0.000 0.538 379 D N 0.292 120.720 120.400 0.045 0.000 2.233 379 D HA 0.347 4.990 4.640 0.004 0.000 0.240 379 D C -0.485 175.730 176.300 -0.141 0.000 1.074 379 D CA -0.063 53.906 54.000 -0.052 0.000 0.838 379 D CB 0.982 41.833 40.800 0.084 0.000 1.124 379 D HN 0.169 nan 8.370 nan 0.000 0.475 380 c N 2.550 120.913 118.600 -0.395 0.000 2.561 380 c HA 0.642 5.215 4.570 0.004 0.000 0.319 380 c C -0.754 173.010 174.090 -0.544 0.000 1.198 380 c CA -0.770 55.372 56.329 -0.312 0.000 1.665 380 c CB 0.273 42.685 42.510 -0.162 0.000 2.258 380 c HN 0.533 nan 8.230 nan 0.000 0.493 381 Y N 0.047 120.370 120.300 0.038 0.000 2.553 381 Y HA 0.539 5.092 4.550 0.004 0.000 0.347 381 Y C 0.087 176.062 175.900 0.125 0.000 1.019 381 Y CA -0.935 57.223 58.100 0.097 0.000 1.032 381 Y CB 1.224 39.769 38.460 0.142 0.000 1.284 381 Y HN 0.432 nan 8.280 nan 0.000 0.466 382 K N 1.352 121.923 120.400 0.284 0.000 2.156 382 K HA 0.356 4.678 4.320 0.004 0.000 0.254 382 K C -1.335 175.405 176.600 0.233 0.000 0.950 382 K CA -0.917 55.505 56.287 0.225 0.000 0.849 382 K CB 1.572 34.146 32.500 0.124 0.000 1.100 382 K HN 0.547 nan 8.250 nan 0.000 0.434 383 F N 1.964 121.829 119.950 -0.142 0.000 2.502 383 F HA 0.157 4.686 4.527 0.005 0.000 0.371 383 F C 0.410 176.185 175.800 -0.043 0.000 1.083 383 F CA -0.470 57.380 58.000 -0.250 0.000 1.174 383 F CB 0.489 38.956 39.000 -0.888 0.000 1.096 383 F HN 0.598 nan 8.300 nan 0.000 0.545 384 A N 7.859 130.518 122.820 -0.270 0.000 2.684 384 A HA 0.406 4.728 4.320 0.004 0.000 0.288 384 A C 0.061 177.461 177.584 -0.307 0.000 1.337 384 A CA -0.265 51.663 52.037 -0.182 0.000 0.946 384 A CB -0.972 18.017 19.000 -0.017 0.000 1.093 384 A HN 0.619 nan 8.150 nan 0.000 0.543 385 I N 1.314 121.462 120.570 -0.704 0.000 2.404 385 I HA 0.442 4.614 4.170 0.004 0.000 0.293 385 I C 0.045 176.100 176.117 -0.104 0.000 0.992 385 I CA -0.335 60.705 61.300 -0.434 0.000 1.149 385 I CB 2.138 39.780 38.000 -0.596 0.000 1.315 385 I HN 0.329 nan 8.210 nan 0.000 0.446 386 S N 4.224 119.905 115.700 -0.031 0.000 2.638 386 S HA 0.437 4.909 4.470 0.004 0.000 0.274 386 S C -0.976 173.292 174.600 -0.553 0.000 1.157 386 S CA -0.947 57.085 58.200 -0.281 0.000 0.826 386 S CB 1.954 65.041 63.200 -0.188 0.000 1.139 386 S HN 0.637 nan 8.310 nan 0.000 0.474 387 Q N 0.344 119.590 119.800 -0.924 0.000 2.306 387 Q HA 0.611 4.954 4.340 0.004 0.000 0.241 387 Q C -0.712 175.124 176.000 -0.273 0.000 0.948 387 Q CA -0.249 55.145 55.803 -0.681 0.000 0.886 387 Q CB 1.112 29.444 28.738 -0.678 0.000 1.227 387 Q HN 0.768 nan 8.270 nan 0.000 0.457 388 S N 0.457 116.069 115.700 -0.146 0.000 2.549 388 S HA 0.389 4.862 4.470 0.004 0.000 0.280 388 S C -0.272 174.287 174.600 -0.068 0.000 1.109 388 S CA -0.212 57.928 58.200 -0.100 0.000 0.905 388 S CB 1.561 64.704 63.200 -0.094 0.000 1.081 388 S HN 0.711 nan 8.310 nan 0.000 0.477 389 S N 0.958 116.612 115.700 -0.077 0.000 2.559 389 S HA 0.144 4.616 4.470 0.004 0.000 0.226 389 S C 0.741 175.242 174.600 -0.164 0.000 1.000 389 S CA 0.431 58.590 58.200 -0.068 0.000 0.948 389 S CB -0.114 63.070 63.200 -0.027 0.000 0.870 389 S HN 0.885 nan 8.310 nan 0.000 0.497 390 T N -1.824 112.617 114.554 -0.188 0.000 3.288 390 T HA 0.626 4.978 4.350 0.004 0.000 0.293 390 T C 0.832 175.360 174.700 -0.288 0.000 1.008 390 T CA 0.044 62.002 62.100 -0.237 0.000 0.929 390 T CB 0.083 68.849 68.868 -0.170 0.000 1.152 390 T HN 1.258 nan 8.240 nan 0.000 0.517 391 G N 1.110 109.732 108.800 -0.297 0.000 2.655 391 G HA2 -0.023 3.940 3.960 0.004 0.000 0.680 391 G HA3 -0.023 3.940 3.960 0.004 0.000 0.680 391 G C -0.467 174.348 174.900 -0.141 0.000 1.302 391 G CA -0.681 44.272 45.100 -0.246 0.000 0.872 391 G HN 0.464 nan 8.290 nan 0.000 0.540 392 T N 0.094 114.597 114.554 -0.085 0.000 2.901 392 T HA 0.471 4.823 4.350 0.004 0.000 0.301 392 T C 0.421 175.079 174.700 -0.070 0.000 1.012 392 T CA 0.219 62.294 62.100 -0.043 0.000 1.135 392 T CB 1.257 70.125 68.868 0.001 0.000 0.936 392 T HN 1.146 nan 8.240 nan 0.000 0.539 393 V N 5.135 125.019 119.914 -0.050 0.000 2.407 393 V HA 0.311 4.434 4.120 0.004 0.000 0.291 393 V C 0.035 176.132 176.094 0.005 0.000 1.018 393 V CA -0.712 61.565 62.300 -0.038 0.000 0.842 393 V CB 1.386 33.179 31.823 -0.049 0.000 0.996 393 V HN 0.899 nan 8.190 nan 0.000 0.426 394 M N 4.648 124.270 119.600 0.036 0.000 2.497 394 M HA 0.370 4.853 4.480 0.004 0.000 0.336 394 M C 0.978 177.335 176.300 0.096 0.000 1.378 394 M CA 0.173 55.514 55.300 0.069 0.000 1.375 394 M CB 0.440 33.095 32.600 0.093 0.000 1.337 394 M HN 0.803 nan 8.290 nan 0.000 0.461 395 G N 0.967 109.814 108.800 0.078 0.000 2.510 395 G HA2 0.495 4.457 3.960 0.004 0.000 0.280 395 G HA3 0.495 4.457 3.960 0.004 0.000 0.280 395 G C 0.851 175.816 174.900 0.109 0.000 1.386 395 G CA -0.040 45.110 45.100 0.084 0.000 1.047 395 G HN 0.703 nan 8.290 nan 0.000 0.527 396 A N -1.116 121.770 122.820 0.111 0.000 1.933 396 A HA -0.017 4.306 4.320 0.004 0.000 0.218 396 A C 2.542 180.207 177.584 0.135 0.000 1.175 396 A CA 2.741 54.858 52.037 0.132 0.000 0.628 396 A CB -0.902 18.220 19.000 0.203 0.000 0.814 396 A HN 1.316 nan 8.150 nan 0.000 0.444 397 V N -2.381 117.607 119.914 0.123 0.000 2.759 397 V HA -0.136 3.986 4.120 0.004 0.000 0.256 397 V C 1.980 178.149 176.094 0.124 0.000 1.080 397 V CA 1.502 63.871 62.300 0.115 0.000 1.101 397 V CB -0.800 31.083 31.823 0.101 0.000 0.698 397 V HN 0.407 nan 8.190 nan 0.000 0.477 398 I N -0.154 120.507 120.570 0.151 0.000 2.400 398 I HA -0.022 4.150 4.170 0.004 0.000 0.248 398 I C 2.608 178.925 176.117 0.333 0.000 1.109 398 I CA 1.674 63.107 61.300 0.222 0.000 1.425 398 I CB -0.812 37.299 38.000 0.186 0.000 1.094 398 I HN 0.329 nan 8.210 nan 0.000 0.425 399 M N 0.190 119.944 119.600 0.257 0.000 2.229 399 M HA -0.104 4.379 4.480 0.004 0.000 0.264 399 M C 0.512 176.917 176.300 0.174 0.000 1.063 399 M CA 0.862 56.325 55.300 0.272 0.000 1.114 399 M CB -0.336 32.350 32.600 0.144 0.000 1.387 399 M HN 0.119 nan 8.290 nan 0.000 0.420 400 E N 0.283 120.526 120.200 0.071 0.000 2.414 400 E HA 0.120 4.473 4.350 0.004 0.000 0.263 400 E C 1.002 177.516 176.600 -0.142 0.000 1.000 400 E CA 0.519 56.911 56.400 -0.014 0.000 0.914 400 E CB 0.281 29.997 29.700 0.027 0.000 0.948 400 E HN 0.492 nan 8.360 nan 0.000 0.444 401 G N 2.680 111.388 108.800 -0.153 0.000 2.225 401 G HA2 -0.300 3.663 3.960 0.004 0.000 0.254 401 G HA3 -0.300 3.663 3.960 0.004 0.000 0.254 401 G C -0.060 174.601 174.900 -0.398 0.000 0.988 401 G CA -0.147 44.776 45.100 -0.295 0.000 0.625 401 G HN 0.455 nan 8.290 nan 0.000 0.527 402 F N -0.775 119.237 119.950 0.104 0.000 2.507 402 F HA 0.678 5.207 4.527 0.004 0.000 0.327 402 F C 0.068 175.944 175.800 0.126 0.000 1.068 402 F CA -1.583 56.495 58.000 0.131 0.000 0.965 402 F CB 1.373 40.485 39.000 0.186 0.000 1.192 402 F HN 0.011 nan 8.300 nan 0.000 0.476 403 Y N 2.389 122.787 120.300 0.162 0.000 2.335 403 Y HA 0.608 5.160 4.550 0.004 0.000 0.339 403 Y C -1.019 174.762 175.900 -0.198 0.000 0.987 403 Y CA -1.323 56.766 58.100 -0.019 0.000 1.140 403 Y CB 0.881 39.322 38.460 -0.031 0.000 1.173 403 Y HN 0.266 nan 8.280 nan 0.000 0.486 404 V N 7.398 126.978 119.914 -0.558 0.000 2.409 404 V HA 0.363 4.486 4.120 0.004 0.000 0.291 404 V C -0.716 174.810 176.094 -0.946 0.000 1.020 404 V CA -1.016 60.772 62.300 -0.853 0.000 0.848 404 V CB 1.378 32.766 31.823 -0.725 0.000 0.990 404 V HN 0.548 nan 8.190 nan 0.000 0.430 405 V N 5.638 124.935 119.914 -1.029 0.000 2.333 405 V HA 0.403 4.526 4.120 0.004 0.000 0.274 405 V C -0.352 175.246 176.094 -0.827 0.000 1.028 405 V CA -0.286 61.545 62.300 -0.783 0.000 0.851 405 V CB 0.940 32.417 31.823 -0.578 0.000 1.000 405 V HN 0.711 nan 8.190 nan 0.000 0.456 406 F N 2.993 122.435 119.950 -0.847 0.000 2.451 406 F HA 0.263 4.793 4.527 0.005 0.000 0.356 406 F C 0.835 176.277 175.800 -0.598 0.000 1.178 406 F CA -0.368 57.070 58.000 -0.937 0.000 1.210 406 F CB 0.397 38.306 39.000 -1.819 0.000 1.504 406 F HN 0.429 nan 8.300 nan 0.000 0.598 407 D N 3.065 123.346 120.400 -0.198 0.000 2.558 407 D HA 0.113 4.755 4.640 0.004 0.000 0.221 407 D C 1.398 177.728 176.300 0.050 0.000 1.143 407 D CA 0.046 54.011 54.000 -0.059 0.000 1.010 407 D CB 0.236 41.015 40.800 -0.035 0.000 1.068 407 D HN 0.427 nan 8.370 nan 0.000 0.511 408 R N 1.507 122.075 120.500 0.114 0.000 2.096 408 R HA -0.096 4.247 4.340 0.004 0.000 0.235 408 R C 2.117 178.536 176.300 0.198 0.000 1.127 408 R CA 1.415 57.673 56.100 0.264 0.000 0.968 408 R CB -0.049 30.455 30.300 0.341 0.000 0.861 408 R HN 0.358 nan 8.270 nan 0.000 0.440 409 A N 1.139 124.044 122.820 0.142 0.000 1.940 409 A HA -0.160 4.163 4.320 0.004 0.000 0.219 409 A C 1.770 179.388 177.584 0.057 0.000 1.176 409 A CA 1.345 53.442 52.037 0.100 0.000 0.631 409 A CB -0.205 18.842 19.000 0.078 0.000 0.814 409 A HN 0.227 nan 8.150 nan 0.000 0.446 410 R N -1.342 119.174 120.500 0.027 0.000 2.468 410 R HA 0.183 4.526 4.340 0.004 0.000 0.280 410 R C -0.467 175.840 176.300 0.012 0.000 0.963 410 R CA -0.051 56.040 56.100 -0.014 0.000 1.083 410 R CB 0.197 30.438 30.300 -0.099 0.000 1.200 410 R HN 0.410 nan 8.270 nan 0.000 0.541 411 K N 1.638 122.080 120.400 0.071 0.000 3.148 411 K HA -0.229 4.093 4.320 0.004 0.000 0.267 411 K C -0.656 176.008 176.600 0.108 0.000 0.996 411 K CA 0.980 57.330 56.287 0.106 0.000 0.737 411 K CB -1.170 31.370 32.500 0.067 0.000 1.308 411 K HN 0.471 nan 8.250 nan 0.000 0.470 412 R N -0.876 119.686 120.500 0.103 0.000 2.710 412 R HA 0.583 4.925 4.340 0.004 0.000 0.270 412 R C -1.041 175.316 176.300 0.095 0.000 1.021 412 R CA -1.211 54.962 56.100 0.123 0.000 0.889 412 R CB 1.236 31.587 30.300 0.086 0.000 1.243 412 R HN -0.042 nan 8.270 nan 0.000 0.464 413 I N 1.386 122.013 120.570 0.095 0.000 2.406 413 I HA 0.432 4.604 4.170 0.004 0.000 0.290 413 I C 0.343 176.372 176.117 -0.146 0.000 0.999 413 I CA -0.418 60.769 61.300 -0.188 0.000 1.124 413 I CB 1.385 39.210 38.000 -0.293 0.000 1.289 413 I HN 0.900 nan 8.210 nan 0.000 0.441 414 G N 5.455 113.957 108.800 -0.496 0.000 2.389 414 G HA2 0.667 4.630 3.960 0.004 0.000 0.328 414 G HA3 0.667 4.630 3.960 0.004 0.000 0.328 414 G C -1.391 173.000 174.900 -0.847 0.000 1.133 414 G CA -0.210 44.361 45.100 -0.880 0.000 0.891 414 G HN 0.300 nan 8.290 nan 0.000 0.485 415 F N 0.536 120.148 119.950 -0.563 0.000 2.540 415 F HA 0.728 5.258 4.527 0.005 0.000 0.317 415 F C 0.445 176.060 175.800 -0.309 0.000 1.104 415 F CA -0.494 57.276 58.000 -0.383 0.000 0.913 415 F CB 2.685 41.517 39.000 -0.280 0.000 1.170 415 F HN 0.713 nan 8.300 nan 0.000 0.450 416 A N 1.566 124.387 122.820 0.001 0.000 2.556 416 A HA 0.775 5.097 4.320 0.004 0.000 0.294 416 A C -1.424 176.371 177.584 0.351 0.000 1.091 416 A CA -0.846 51.259 52.037 0.114 0.000 0.704 416 A CB 1.152 20.101 19.000 -0.084 0.000 1.300 416 A HN 0.443 nan 8.150 nan 0.000 0.406 417 V N 1.623 121.753 119.914 0.359 0.000 2.585 417 V HA 0.274 4.397 4.120 0.004 0.000 0.296 417 V C 1.160 177.422 176.094 0.282 0.000 1.035 417 V CA 0.396 62.902 62.300 0.343 0.000 1.084 417 V CB 1.096 33.034 31.823 0.192 0.000 0.953 417 V HN 0.918 nan 8.190 nan 0.000 0.483 418 S N 3.919 119.750 115.700 0.218 0.000 2.592 418 S HA 0.447 4.920 4.470 0.004 0.000 0.271 418 S C 1.339 176.020 174.600 0.135 0.000 1.326 418 S CA -0.064 58.238 58.200 0.170 0.000 1.024 418 S CB 1.451 64.718 63.200 0.111 0.000 0.921 418 S HN 0.959 nan 8.310 nan 0.000 0.527 419 A N 2.431 125.291 122.820 0.068 0.000 1.972 419 A HA -0.013 4.309 4.320 0.004 0.000 0.219 419 A C 1.460 179.020 177.584 -0.039 0.000 1.169 419 A CA 1.207 53.265 52.037 0.035 0.000 0.635 419 A CB -1.232 17.745 19.000 -0.038 0.000 0.810 419 A HN 1.199 nan 8.150 nan 0.000 0.446 420 c N 0.930 119.496 118.600 -0.057 0.000 2.135 420 c HA 0.704 5.276 4.570 0.004 0.000 0.345 420 c C -0.054 173.974 174.090 -0.105 0.000 1.067 420 c CA -0.975 55.274 56.329 -0.133 0.000 1.517 420 c CB -2.265 40.198 42.510 -0.078 0.000 1.923 420 c HN 0.595 nan 8.230 nan 0.000 0.466 421 H N 0.070 119.107 119.070 -0.055 0.000 2.569 421 H HA 0.767 5.326 4.556 0.004 0.000 0.357 421 H C -1.061 174.247 175.328 -0.033 0.000 1.153 421 H CA -1.524 54.475 56.048 -0.083 0.000 1.193 421 H CB 1.054 30.742 29.762 -0.124 0.000 1.602 421 H HN 0.260 nan 8.280 nan 0.000 0.523 422 V N 4.507 124.468 119.914 0.080 0.000 2.257 422 V HA 0.196 4.318 4.120 0.004 0.000 0.269 422 V C -0.520 175.618 176.094 0.072 0.000 1.040 422 V CA -0.559 61.764 62.300 0.038 0.000 0.813 422 V CB -0.418 31.348 31.823 -0.095 0.000 1.065 422 V HN 1.000 nan 8.190 nan 0.000 0.457 423 H N 1.938 121.010 119.070 0.004 0.000 2.572 423 H HA 0.659 5.217 4.556 0.004 0.000 0.359 423 H C -0.618 174.657 175.328 -0.089 0.000 1.134 423 H CA -1.277 54.727 56.048 -0.074 0.000 1.187 423 H CB 1.795 31.514 29.762 -0.071 0.000 1.597 423 H HN 0.583 nan 8.280 nan 0.000 0.524 424 D N 1.721 121.937 120.400 -0.307 0.000 2.348 424 D HA -0.052 4.591 4.640 0.004 0.000 0.272 424 D C 1.274 177.298 176.300 -0.459 0.000 1.237 424 D CA -0.312 53.481 54.000 -0.345 0.000 1.042 424 D CB 0.548 41.259 40.800 -0.149 0.000 1.117 424 D HN 0.668 nan 8.370 nan 0.000 0.548 425 E N -0.799 119.145 120.200 -0.427 0.000 2.489 425 E HA -0.007 4.346 4.350 0.004 0.000 0.193 425 E C 0.947 177.209 176.600 -0.564 0.000 1.057 425 E CA 0.341 56.417 56.400 -0.540 0.000 0.866 425 E CB -0.363 28.956 29.700 -0.635 0.000 0.916 425 E HN 0.548 nan 8.360 nan 0.000 0.500 426 F N 0.832 120.759 119.950 -0.039 0.000 2.557 426 F HA 0.341 4.871 4.527 0.004 0.000 0.278 426 F C 1.323 177.140 175.800 0.029 0.000 1.051 426 F CA -0.260 57.743 58.000 0.005 0.000 1.357 426 F CB 0.543 39.551 39.000 0.013 0.000 1.104 426 F HN -0.239 nan 8.300 nan 0.000 0.654 427 R N -0.237 120.387 120.500 0.207 0.000 2.750 427 R HA 0.623 4.965 4.340 0.004 0.000 0.281 427 R C -1.195 175.197 176.300 0.152 0.000 0.972 427 R CA -0.545 55.647 56.100 0.154 0.000 0.912 427 R CB 2.117 32.497 30.300 0.135 0.000 1.187 427 R HN -0.170 nan 8.270 nan 0.000 0.464 428 T N 0.958 115.577 114.554 0.110 0.000 2.881 428 T HA 0.417 4.769 4.350 0.004 0.000 0.290 428 T C -0.385 174.316 174.700 0.001 0.000 1.000 428 T CA -0.688 61.437 62.100 0.041 0.000 0.978 428 T CB 1.826 70.637 68.868 -0.094 0.000 0.997 428 T HN 0.713 nan 8.240 nan 0.000 0.443 429 A N 2.370 125.174 122.820 -0.026 0.000 2.531 429 A HA 0.662 4.985 4.320 0.004 0.000 0.236 429 A C 0.437 178.059 177.584 0.065 0.000 1.062 429 A CA -0.151 51.889 52.037 0.006 0.000 0.760 429 A CB -0.160 18.762 19.000 -0.130 0.000 0.995 429 A HN 1.190 nan 8.150 nan 0.000 0.501 430 A N 1.354 124.284 122.820 0.183 0.000 2.556 430 A HA 0.688 5.010 4.320 0.004 0.000 0.294 430 A C -1.042 176.666 177.584 0.208 0.000 1.091 430 A CA -0.470 51.666 52.037 0.165 0.000 0.704 430 A CB 1.600 20.644 19.000 0.073 0.000 1.300 430 A HN 1.321 nan 8.150 nan 0.000 0.406 431 V N 2.201 122.205 119.914 0.150 0.000 2.483 431 V HA 0.646 4.768 4.120 0.004 0.000 0.297 431 V C -0.461 175.613 176.094 -0.034 0.000 1.027 431 V CA -0.302 62.020 62.300 0.037 0.000 0.855 431 V CB 1.097 32.979 31.823 0.098 0.000 0.995 431 V HN 1.059 nan 8.190 nan 0.000 0.424 432 E N 3.579 123.642 120.200 -0.228 0.000 2.407 432 E HA 0.869 5.222 4.350 0.004 0.000 0.279 432 E C -0.432 175.796 176.600 -0.619 0.000 1.012 432 E CA -0.808 55.403 56.400 -0.316 0.000 0.800 432 E CB 2.744 32.407 29.700 -0.061 0.000 1.276 432 E HN 0.825 nan 8.360 nan 0.000 0.452 433 G N 0.701 109.014 108.800 -0.811 0.000 2.341 433 G HA2 0.479 4.441 3.960 0.004 0.000 0.299 433 G HA3 0.479 4.441 3.960 0.004 0.000 0.299 433 G C -3.010 171.569 174.900 -0.536 0.000 1.274 433 G CA -0.662 43.808 45.100 -1.050 0.000 0.853 433 G HN 0.531 nan 8.290 nan 0.000 0.493 434 P HA 0.735 nan 4.420 nan 0.000 0.282 434 P C -1.480 175.487 177.300 -0.556 0.000 1.259 434 P CA -0.427 62.489 63.100 -0.307 0.000 0.826 434 P CB 1.238 33.012 31.700 0.124 0.000 1.064 435 F N -0.352 119.613 119.950 0.025 0.000 2.561 435 F HA 0.476 5.005 4.527 0.004 0.000 0.321 435 F C 0.475 176.310 175.800 0.058 0.000 1.065 435 F CA -0.884 57.150 58.000 0.056 0.000 0.934 435 F CB 2.044 41.113 39.000 0.115 0.000 1.215 435 F HN 0.132 nan 8.300 nan 0.000 0.471 436 V N -1.166 118.878 119.914 0.216 0.000 2.815 436 V HA 0.864 4.987 4.120 0.004 0.000 0.314 436 V C -0.664 175.485 176.094 0.092 0.000 1.064 436 V CA -0.413 61.965 62.300 0.130 0.000 0.952 436 V CB 1.616 33.493 31.823 0.089 0.000 1.020 436 V HN 0.758 nan 8.190 nan 0.000 0.439 437 T N 2.958 117.548 114.554 0.060 0.000 2.861 437 T HA 0.681 5.034 4.350 0.004 0.000 0.287 437 T C 0.922 175.634 174.700 0.021 0.000 1.003 437 T CA 0.267 62.381 62.100 0.023 0.000 0.977 437 T CB 1.536 70.407 68.868 0.005 0.000 0.996 437 T HN 1.243 nan 8.240 nan 0.000 0.448 438 L N 0.943 122.172 121.223 0.010 0.000 2.162 438 L HA 0.302 4.645 4.340 0.004 0.000 0.205 438 L C 1.180 178.053 176.870 0.006 0.000 1.086 438 L CA 1.043 55.889 54.840 0.010 0.000 0.778 438 L CB -0.826 41.237 42.059 0.006 0.000 0.928 438 L HN 0.764 nan 8.230 nan 0.000 0.446 439 D N 0.270 120.670 120.400 -0.001 0.000 2.401 439 D HA 0.120 4.762 4.640 0.004 0.000 0.254 439 D C 0.966 177.269 176.300 0.004 0.000 1.192 439 D CA -0.252 53.746 54.000 -0.003 0.000 0.885 439 D CB 1.082 41.876 40.800 -0.011 0.000 1.147 439 D HN 0.288 nan 8.370 nan 0.000 0.478 440 M N 2.085 121.688 119.600 0.004 0.000 2.561 440 M HA 0.028 4.510 4.480 0.004 0.000 0.238 440 M C 0.675 176.980 176.300 0.008 0.000 1.131 440 M CA 0.080 55.385 55.300 0.009 0.000 1.046 440 M CB -0.942 31.663 32.600 0.008 0.000 1.532 440 M HN 0.485 nan 8.290 nan 0.000 0.497 441 E N 2.400 122.602 120.200 0.003 0.000 2.465 441 E HA -0.087 4.266 4.350 0.004 0.000 0.260 441 E C -0.536 176.072 176.600 0.013 0.000 0.980 441 E CA 0.005 56.406 56.400 0.002 0.000 0.927 441 E CB 0.627 30.324 29.700 -0.006 0.000 0.934 441 E HN 0.092 nan 8.360 nan 0.000 0.459 442 D N 3.448 123.856 120.400 0.013 0.000 2.383 442 D HA -0.003 4.640 4.640 0.004 0.000 0.252 442 D C -0.097 176.224 176.300 0.034 0.000 1.166 442 D CA -0.377 53.639 54.000 0.026 0.000 0.879 442 D CB 0.693 41.504 40.800 0.020 0.000 1.164 442 D HN 0.374 nan 8.370 nan 0.000 0.462 443 c N 3.476 122.110 118.600 0.056 0.000 2.618 443 c HA 0.365 4.938 4.570 0.004 0.000 0.264 443 c C 1.428 175.585 174.090 0.111 0.000 1.334 443 c CA -0.041 56.335 56.329 0.078 0.000 1.731 443 c CB -0.990 41.577 42.510 0.095 0.000 1.852 443 c HN 0.717 nan 8.230 nan 0.000 0.566 444 G N -1.139 107.722 108.800 0.103 0.000 2.441 444 G HA2 0.178 4.140 3.960 0.004 0.000 0.243 444 G HA3 0.178 4.140 3.960 0.004 0.000 0.243 444 G C 0.143 175.137 174.900 0.156 0.000 1.281 444 G CA 0.032 45.213 45.100 0.136 0.000 0.854 444 G HN 0.461 nan 8.290 nan 0.000 0.560 445 Y N 2.291 122.645 120.300 0.090 0.000 2.314 445 Y HA 0.041 4.594 4.550 0.004 0.000 0.294 445 Y C 0.991 176.940 175.900 0.082 0.000 1.119 445 Y CA 1.134 59.294 58.100 0.100 0.000 1.179 445 Y CB 0.330 38.881 38.460 0.152 0.000 1.025 445 Y HN 0.713 nan 8.280 nan 0.000 0.541 446 N N -1.658 117.149 118.700 0.177 0.000 6.968 446 N HA -0.006 4.736 4.740 0.004 0.000 0.426 446 N C -0.838 174.751 175.510 0.132 0.000 0.956 446 N CA 1.292 54.386 53.050 0.073 0.000 1.301 446 N CB -1.295 37.161 38.487 -0.052 0.000 0.825 446 N HN 0.617 nan 8.380 nan 0.000 0.255 447 I N 0.000 120.601 120.570 0.052 0.000 2.984 447 I HA 0.000 4.173 4.170 0.004 0.000 0.288 447 I CA 0.000 nan 61.300 nan 0.000 1.566 447 I CB 0.000 nan 38.000 nan 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494