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 2vie_1_A DATA FIRST_RESID 62 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PQVTVRANIA DATA SEQUENCE AITESDKFFI QGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGXXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTQQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.651 176.600 0.084 0.000 1.382 62 E CA 0.000 56.440 56.400 0.067 0.000 0.976 62 E CB 0.000 29.747 29.700 0.077 0.000 0.812 63 M N 1.391 121.037 119.600 0.078 0.000 2.441 63 M HA 0.223 4.704 4.480 0.003 0.000 0.244 63 M C 0.355 176.691 176.300 0.060 0.000 1.122 63 M CA 0.031 55.383 55.300 0.088 0.000 1.041 63 M CB 1.100 33.758 32.600 0.096 0.000 1.438 63 M HN -0.084 nan 8.290 nan 0.000 0.484 64 V N 2.370 122.309 119.914 0.042 0.000 2.673 64 V HA -0.114 4.008 4.120 0.003 0.000 0.303 64 V C 0.643 176.737 176.094 0.001 0.000 1.046 64 V CA 0.777 63.092 62.300 0.025 0.000 1.126 64 V CB 0.308 32.138 31.823 0.012 0.000 0.934 64 V HN 0.586 nan 8.190 nan 0.000 0.487 65 D N 3.185 123.586 120.400 0.002 0.000 2.772 65 D HA -0.190 4.452 4.640 0.003 0.000 0.233 65 D C 0.866 177.138 176.300 -0.047 0.000 1.143 65 D CA 1.088 55.078 54.000 -0.018 0.000 0.700 65 D CB -0.782 40.001 40.800 -0.028 0.000 1.076 65 D HN 0.879 nan 8.370 nan 0.000 0.430 66 N N -0.130 118.557 118.700 -0.023 0.000 2.383 66 N HA 0.052 4.793 4.740 0.003 0.000 0.192 66 N C 0.287 175.789 175.510 -0.014 0.000 1.141 66 N CA 0.121 53.156 53.050 -0.026 0.000 0.851 66 N CB 0.027 38.549 38.487 0.057 0.000 0.976 66 N HN 0.406 nan 8.380 nan 0.000 0.465 67 L N 0.077 121.282 121.223 -0.030 0.000 2.334 67 L HA 0.580 4.922 4.340 0.003 0.000 0.273 67 L C 0.279 177.070 176.870 -0.132 0.000 1.013 67 L CA -0.873 53.932 54.840 -0.058 0.000 0.816 67 L CB 1.710 43.775 42.059 0.010 0.000 1.278 67 L HN -0.060 nan 8.230 nan 0.000 0.431 68 R N 0.714 120.980 120.500 -0.390 0.000 2.885 68 R HA 0.897 5.239 4.340 0.003 0.000 0.260 68 R C -0.512 175.322 176.300 -0.775 0.000 1.107 68 R CA -0.758 55.026 56.100 -0.527 0.000 0.978 68 R CB 2.065 32.025 30.300 -0.568 0.000 1.227 68 R HN 0.839 nan 8.270 nan 0.000 0.473 69 G N 0.182 108.684 108.800 -0.498 0.000 2.324 69 G HA2 0.278 4.239 3.960 0.003 0.000 0.293 69 G HA3 0.278 4.239 3.960 0.003 0.000 0.293 69 G C -1.845 172.962 174.900 -0.156 0.000 1.297 69 G CA -0.789 44.126 45.100 -0.309 0.000 0.853 69 G HN 0.243 nan 8.290 nan 0.000 0.535 70 K N 0.256 120.578 120.400 -0.129 0.000 2.535 70 K HA 0.578 4.900 4.320 0.003 0.000 0.250 70 K C -0.078 176.448 176.600 -0.122 0.000 0.948 70 K CA -0.622 55.613 56.287 -0.086 0.000 0.796 70 K CB 2.166 34.661 32.500 -0.007 0.000 1.216 70 K HN 0.715 nan 8.250 nan 0.000 0.432 71 S N 1.142 116.779 115.700 -0.106 0.000 2.715 71 S HA -0.003 4.469 4.470 0.003 0.000 0.318 71 S C 1.342 175.926 174.600 -0.027 0.000 1.242 71 S CA 1.915 60.077 58.200 -0.063 0.000 1.044 71 S CB -0.305 62.888 63.200 -0.011 0.000 0.760 71 S HN 0.928 nan 8.310 nan 0.000 0.501 72 G N 3.963 112.761 108.800 -0.003 0.000 2.189 72 G HA2 -0.281 3.681 3.960 0.003 0.000 0.267 72 G HA3 -0.281 3.681 3.960 0.003 0.000 0.267 72 G C 0.435 175.356 174.900 0.034 0.000 0.975 72 G CA 0.860 45.974 45.100 0.024 0.000 0.644 72 G HN 0.778 nan 8.290 nan 0.000 0.537 73 Q N -0.519 119.299 119.800 0.031 0.000 2.171 73 Q HA 0.465 4.806 4.340 0.003 0.000 0.218 73 Q C 1.021 177.152 176.000 0.218 0.000 0.822 73 Q CA 0.246 56.124 55.803 0.126 0.000 0.987 73 Q CB 1.432 30.233 28.738 0.106 0.000 1.144 73 Q HN 1.649 nan 8.270 nan 0.000 0.494 74 G N 0.774 109.601 108.800 0.045 0.000 2.690 74 G HA2 -0.238 3.723 3.960 0.003 0.000 0.686 74 G HA3 -0.238 3.723 3.960 0.003 0.000 0.686 74 G C -1.298 173.558 174.900 -0.072 0.000 1.277 74 G CA -0.947 44.152 45.100 -0.002 0.000 0.799 74 G HN 0.130 nan 8.290 nan 0.000 0.613 75 Y N 0.191 120.464 120.300 -0.045 0.000 2.361 75 Y HA 0.692 5.244 4.550 0.002 0.000 0.332 75 Y C 0.742 176.603 175.900 -0.065 0.000 1.101 75 Y CA -0.144 57.906 58.100 -0.083 0.000 1.137 75 Y CB 1.738 40.140 38.460 -0.095 0.000 1.207 75 Y HN 0.810 nan 8.280 nan 0.000 0.463 76 Y N -0.037 120.309 120.300 0.076 0.000 2.576 76 Y HA 0.826 5.377 4.550 0.002 0.000 0.346 76 Y C -1.649 174.281 175.900 0.050 0.000 1.018 76 Y CA -1.709 56.403 58.100 0.019 0.000 1.050 76 Y CB 0.934 39.425 38.460 0.053 0.000 1.280 76 Y HN 0.445 nan 8.280 nan 0.000 0.474 77 V N 1.352 121.394 119.914 0.213 0.000 2.864 77 V HA 0.442 4.564 4.120 0.003 0.000 0.314 77 V C -0.852 175.359 176.094 0.195 0.000 1.073 77 V CA -0.877 61.509 62.300 0.144 0.000 0.956 77 V CB 1.888 33.737 31.823 0.044 0.000 1.023 77 V HN 0.988 nan 8.190 nan 0.000 0.435 78 E N 4.664 124.977 120.200 0.188 0.000 2.313 78 E HA 0.535 4.887 4.350 0.003 0.000 0.276 78 E C -0.858 175.783 176.600 0.069 0.000 1.031 78 E CA -0.280 56.215 56.400 0.159 0.000 0.857 78 E CB 0.974 30.797 29.700 0.204 0.000 1.040 78 E HN 0.685 nan 8.360 nan 0.000 0.408 79 M N 1.833 121.458 119.600 0.041 0.000 2.664 79 M HA 0.335 4.817 4.480 0.003 0.000 0.279 79 M C -0.818 175.488 176.300 0.010 0.000 1.275 79 M CA -0.941 54.355 55.300 -0.007 0.000 0.829 79 M CB 2.549 35.117 32.600 -0.053 0.000 1.727 79 M HN 0.567 nan 8.290 nan 0.000 0.459 80 T N -0.721 113.834 114.554 0.002 0.000 2.876 80 T HA 0.839 5.191 4.350 0.003 0.000 0.289 80 T C -1.076 173.636 174.700 0.021 0.000 1.014 80 T CA -0.717 61.391 62.100 0.013 0.000 0.986 80 T CB 1.539 70.413 68.868 0.011 0.000 1.021 80 T HN 0.427 nan 8.240 nan 0.000 0.458 81 V N 1.934 121.850 119.914 0.003 0.000 2.789 81 V HA 0.902 5.024 4.120 0.003 0.000 0.311 81 V C 0.843 176.974 176.094 0.062 0.000 1.073 81 V CA 0.329 62.610 62.300 -0.031 0.000 0.921 81 V CB 1.026 32.667 31.823 -0.304 0.000 1.009 81 V HN 1.696 nan 8.190 nan 0.000 0.426 82 G N 3.075 111.954 108.800 0.131 0.000 2.757 82 G HA2 0.081 4.043 3.960 0.003 0.000 0.638 82 G HA3 0.081 4.043 3.960 0.003 0.000 0.638 82 G C -0.388 174.591 174.900 0.132 0.000 1.344 82 G CA -0.042 45.184 45.100 0.209 0.000 0.855 82 G HN 1.313 nan 8.290 nan 0.000 0.537 83 S N 1.429 117.201 115.700 0.121 0.000 2.736 83 S HA 0.733 5.204 4.470 0.003 0.000 0.285 83 S C -2.314 172.324 174.600 0.064 0.000 1.163 83 S CA -0.353 57.895 58.200 0.080 0.000 1.025 83 S CB 1.920 65.164 63.200 0.073 0.000 1.030 83 S HN 0.759 nan 8.310 nan 0.000 0.486 84 P HA 0.271 nan 4.420 nan 0.000 0.270 84 P C -2.871 174.458 177.300 0.049 0.000 1.223 84 P CA -1.408 61.716 63.100 0.039 0.000 0.785 84 P CB -0.725 30.989 31.700 0.024 0.000 0.923 85 P HA 0.063 nan 4.420 nan 0.000 0.262 85 P C -0.453 176.869 177.300 0.038 0.000 1.182 85 P CA 0.744 63.869 63.100 0.041 0.000 0.761 85 P CB 0.134 31.848 31.700 0.025 0.000 0.795 86 Q N 1.685 121.516 119.800 0.051 0.000 2.347 86 Q HA 0.285 4.626 4.340 0.003 0.000 0.262 86 Q C -0.327 175.689 176.000 0.027 0.000 0.980 86 Q CA -0.423 55.407 55.803 0.045 0.000 0.867 86 Q CB 1.060 29.856 28.738 0.097 0.000 1.242 86 Q HN 0.353 nan 8.270 nan 0.000 0.453 87 T N 3.880 118.444 114.554 0.016 0.000 2.832 87 T HA 0.478 4.830 4.350 0.003 0.000 0.296 87 T C -0.212 174.500 174.700 0.020 0.000 0.968 87 T CA -0.046 62.066 62.100 0.019 0.000 1.107 87 T CB 0.262 69.142 68.868 0.021 0.000 0.916 87 T HN 0.341 nan 8.240 nan 0.000 0.517 88 L N 3.241 124.482 121.223 0.030 0.000 2.465 88 L HA 0.451 4.792 4.340 0.003 0.000 0.257 88 L C -0.178 176.727 176.870 0.058 0.000 0.988 88 L CA -1.002 53.858 54.840 0.033 0.000 0.827 88 L CB 2.346 44.423 42.059 0.029 0.000 1.397 88 L HN 0.556 nan 8.230 nan 0.000 0.410 89 N N 2.416 121.141 118.700 0.042 0.000 2.419 89 N HA 0.496 5.237 4.740 0.003 0.000 0.264 89 N C -1.160 174.417 175.510 0.112 0.000 1.031 89 N CA -0.576 52.510 53.050 0.060 0.000 0.951 89 N CB 1.266 39.633 38.487 -0.199 0.000 1.101 89 N HN 0.234 nan 8.380 nan 0.000 0.488 90 I N 3.067 123.727 120.570 0.149 0.000 2.406 90 I HA 0.227 4.399 4.170 0.003 0.000 0.290 90 I C 0.116 176.250 176.117 0.028 0.000 0.999 90 I CA -0.718 60.645 61.300 0.105 0.000 1.124 90 I CB 1.466 39.521 38.000 0.091 0.000 1.289 90 I HN 0.468 nan 8.210 nan 0.000 0.441 91 L N 7.654 128.763 121.223 -0.190 0.000 2.462 91 L HA 0.209 4.550 4.340 0.003 0.000 0.272 91 L C 0.166 176.900 176.870 -0.227 0.000 1.166 91 L CA -0.386 54.228 54.840 -0.377 0.000 0.880 91 L CB 0.862 42.289 42.059 -1.052 0.000 1.142 91 L HN 0.510 nan 8.230 nan 0.000 0.473 92 V N 1.759 121.584 119.914 -0.149 0.000 2.408 92 V HA 0.375 4.496 4.120 0.003 0.000 0.267 92 V C -0.452 175.548 176.094 -0.157 0.000 1.047 92 V CA -0.499 61.706 62.300 -0.159 0.000 0.937 92 V CB 1.102 32.837 31.823 -0.147 0.000 0.999 92 V HN 0.804 nan 8.190 nan 0.000 0.472 93 D N 3.832 124.139 120.400 -0.155 0.000 2.440 93 D HA 0.317 4.958 4.640 0.003 0.000 0.252 93 D C 1.118 177.376 176.300 -0.071 0.000 1.180 93 D CA 0.189 54.127 54.000 -0.103 0.000 0.894 93 D CB 1.915 42.664 40.800 -0.085 0.000 1.111 93 D HN 0.789 nan 8.370 nan 0.000 0.544 94 T N -0.116 114.392 114.554 -0.077 0.000 3.160 94 T HA 0.124 4.476 4.350 0.003 0.000 0.257 94 T C 1.548 176.360 174.700 0.187 0.000 1.147 94 T CA 0.369 62.465 62.100 -0.006 0.000 1.064 94 T CB 0.150 68.866 68.868 -0.253 0.000 0.949 94 T HN 0.301 nan 8.240 nan 0.000 0.526 95 G N 0.834 109.710 108.800 0.126 0.000 3.141 95 G HA2 0.424 4.386 3.960 0.003 0.000 0.218 95 G HA3 0.424 4.386 3.960 0.003 0.000 0.218 95 G C 0.343 175.365 174.900 0.204 0.000 1.170 95 G CA 0.148 45.355 45.100 0.179 0.000 0.769 95 G HN 0.794 nan 8.290 nan 0.000 0.546 96 S N -2.046 113.743 115.700 0.149 0.000 2.688 96 S HA 0.621 5.093 4.470 0.003 0.000 0.275 96 S C -0.126 174.525 174.600 0.085 0.000 1.175 96 S CA -0.253 58.033 58.200 0.144 0.000 0.818 96 S CB 1.700 65.073 63.200 0.289 0.000 1.157 96 S HN -0.059 nan 8.310 nan 0.000 0.482 97 S N 0.229 115.977 115.700 0.080 0.000 2.846 97 S HA 0.391 4.862 4.470 0.003 0.000 0.249 97 S C -0.615 174.072 174.600 0.145 0.000 1.028 97 S CA -0.474 57.773 58.200 0.078 0.000 1.043 97 S CB -0.439 62.779 63.200 0.030 0.000 0.990 97 S HN 0.671 nan 8.310 nan 0.000 0.564 98 N N 1.338 120.162 118.700 0.206 0.000 2.399 98 N HA 0.450 5.191 4.740 0.003 0.000 0.295 98 N C -1.316 174.398 175.510 0.340 0.000 1.048 98 N CA -0.447 52.769 53.050 0.278 0.000 0.886 98 N CB 1.123 39.817 38.487 0.346 0.000 1.185 98 N HN 0.302 nan 8.380 nan 0.000 0.487 99 F N 2.283 122.305 119.950 0.120 0.000 2.391 99 F HA 0.661 5.189 4.527 0.001 0.000 0.359 99 F C -0.417 175.378 175.800 -0.008 0.000 1.122 99 F CA -0.676 57.344 58.000 0.034 0.000 1.120 99 F CB 0.345 39.359 39.000 0.023 0.000 1.142 99 F HN 0.448 nan 8.300 nan 0.000 0.483 100 A N 5.914 128.603 122.820 -0.219 0.000 2.449 100 A HA 0.750 5.072 4.320 0.003 0.000 0.302 100 A C -1.439 175.866 177.584 -0.465 0.000 1.048 100 A CA -0.549 51.174 52.037 -0.523 0.000 0.708 100 A CB 1.762 20.246 19.000 -0.860 0.000 1.274 100 A HN 0.944 nan 8.150 nan 0.000 0.410 101 V N -0.522 119.131 119.914 -0.436 0.000 2.841 101 V HA 0.909 5.030 4.120 0.003 0.000 0.310 101 V C 0.366 176.459 176.094 -0.002 0.000 1.090 101 V CA -0.246 61.949 62.300 -0.174 0.000 0.930 101 V CB 1.259 32.917 31.823 -0.274 0.000 1.014 101 V HN 1.717 nan 8.190 nan 0.000 0.425 102 G N 1.921 110.841 108.800 0.199 0.000 2.272 102 G HA2 0.506 4.468 3.960 0.003 0.000 0.247 102 G HA3 0.506 4.468 3.960 0.003 0.000 0.247 102 G C 0.511 175.493 174.900 0.137 0.000 1.272 102 G CA 0.180 45.396 45.100 0.193 0.000 0.921 102 G HN 1.960 nan 8.290 nan 0.000 0.495 103 A N 1.509 124.364 122.820 0.058 0.000 2.616 103 A HA 0.796 5.117 4.320 0.003 0.000 0.294 103 A C 0.643 178.098 177.584 -0.215 0.000 1.091 103 A CA 0.656 52.722 52.037 0.047 0.000 0.971 103 A CB 0.036 19.057 19.000 0.035 0.000 1.222 103 A HN 1.972 nan 8.150 nan 0.000 0.521 104 A N -0.283 122.227 122.820 -0.516 0.000 2.608 104 A HA 0.712 5.033 4.320 0.003 0.000 0.292 104 A C -3.336 173.718 177.584 -0.883 0.000 1.066 104 A CA -1.186 50.377 52.037 -0.789 0.000 0.676 104 A CB 0.264 19.075 19.000 -0.317 0.000 1.277 104 A HN 0.021 nan 8.150 nan 0.000 0.413 105 P HA 0.272 nan 4.420 nan 0.000 0.265 105 P C -0.810 176.405 177.300 -0.141 0.000 1.187 105 P CA 0.719 63.617 63.100 -0.337 0.000 0.766 105 P CB 0.173 31.772 31.700 -0.168 0.000 0.820 106 H N 2.897 121.859 119.070 -0.180 0.000 3.085 106 H HA 0.193 4.750 4.556 0.003 0.000 0.356 106 H C -2.181 173.042 175.328 -0.176 0.000 1.178 106 H CA -1.736 54.203 56.048 -0.181 0.000 1.214 106 H CB 1.780 31.415 29.762 -0.213 0.000 1.881 106 H HN 0.142 nan 8.280 nan 0.000 0.538 107 P HA -0.130 nan 4.420 nan 0.000 0.218 107 P C 0.864 178.239 177.300 0.124 0.000 1.152 107 P CA 1.666 64.602 63.100 -0.275 0.000 0.857 107 P CB -0.020 31.278 31.700 -0.669 0.000 0.787 108 F N -2.426 117.683 119.950 0.264 0.000 2.727 108 F HA 0.190 4.719 4.527 0.002 0.000 0.302 108 F C 0.844 176.488 175.800 -0.259 0.000 1.097 108 F CA -0.710 57.287 58.000 -0.006 0.000 1.330 108 F CB 0.172 39.147 39.000 -0.041 0.000 1.084 108 F HN -0.212 nan 8.300 nan 0.000 0.578 109 L N 0.382 121.573 121.223 -0.054 0.000 2.275 109 L HA 0.244 4.585 4.340 0.003 0.000 0.288 109 L C 0.847 177.712 176.870 -0.009 0.000 1.046 109 L CA -0.297 54.401 54.840 -0.236 0.000 0.805 109 L CB 1.114 42.992 42.059 -0.303 0.000 1.193 109 L HN 0.226 nan 8.230 nan 0.000 0.426 110 H N 2.991 122.008 119.070 -0.088 0.000 2.512 110 H HA 0.092 4.649 4.556 0.002 0.000 0.279 110 H C 0.162 175.453 175.328 -0.061 0.000 0.999 110 H CA -0.000 56.011 56.048 -0.061 0.000 1.283 110 H CB 0.417 30.132 29.762 -0.080 0.000 1.421 110 H HN 0.523 nan 8.280 nan 0.000 0.554 111 R N -0.469 120.055 120.500 0.040 0.000 2.728 111 R HA 0.331 4.673 4.340 0.003 0.000 0.274 111 R C -2.023 174.276 176.300 -0.002 0.000 1.030 111 R CA -1.054 55.011 56.100 -0.059 0.000 0.876 111 R CB 1.378 31.633 30.300 -0.075 0.000 1.259 111 R HN 0.068 nan 8.270 nan 0.000 0.468 112 Y N -2.123 118.156 120.300 -0.034 0.000 2.689 112 Y HA 0.499 5.050 4.550 0.003 0.000 0.333 112 Y C -1.699 174.234 175.900 0.054 0.000 1.208 112 Y CA -1.728 56.360 58.100 -0.020 0.000 1.055 112 Y CB 0.592 39.019 38.460 -0.054 0.000 1.304 112 Y HN 0.612 nan 8.280 nan 0.000 0.455 113 Y N 2.813 123.203 120.300 0.151 0.000 2.496 113 Y HA 0.342 4.893 4.550 0.001 0.000 0.334 113 Y C -0.465 175.495 175.900 0.100 0.000 1.080 113 Y CA -0.547 57.579 58.100 0.044 0.000 1.355 113 Y CB 0.795 39.241 38.460 -0.023 0.000 1.193 113 Y HN 0.683 nan 8.280 nan 0.000 0.523 114 Q N 7.253 126.967 119.800 -0.143 0.000 2.509 114 Q HA 0.260 4.602 4.340 0.003 0.000 0.236 114 Q C 0.931 176.615 176.000 -0.527 0.000 1.073 114 Q CA -0.423 55.233 55.803 -0.246 0.000 0.867 114 Q CB 0.930 29.593 28.738 -0.124 0.000 1.181 114 Q HN 0.820 nan 8.270 nan 0.000 0.526 115 R N 1.078 121.062 120.500 -0.860 0.000 2.127 115 R HA -0.215 4.126 4.340 0.003 0.000 0.238 115 R C 2.168 178.195 176.300 -0.455 0.000 1.134 115 R CA 1.539 57.058 56.100 -0.968 0.000 0.975 115 R CB 0.077 29.592 30.300 -1.309 0.000 0.865 115 R HN 0.605 nan 8.270 nan 0.000 0.447 116 Q N 1.033 120.661 119.800 -0.286 0.000 2.226 116 Q HA -0.153 4.189 4.340 0.003 0.000 0.204 116 Q C 1.637 177.591 176.000 -0.078 0.000 0.975 116 Q CA 1.492 57.217 55.803 -0.129 0.000 0.866 116 Q CB -0.215 28.469 28.738 -0.089 0.000 0.915 116 Q HN 0.437 nan 8.270 nan 0.000 0.440 117 L N 1.013 122.178 121.223 -0.097 0.000 2.591 117 L HA 0.190 4.532 4.340 0.003 0.000 0.228 117 L C 0.979 177.845 176.870 -0.007 0.000 1.133 117 L CA -0.083 54.730 54.840 -0.045 0.000 0.880 117 L CB 0.252 42.282 42.059 -0.049 0.000 1.033 117 L HN -0.003 nan 8.230 nan 0.000 0.450 118 S N -0.414 115.284 115.700 -0.003 0.000 2.420 118 S HA 0.171 4.642 4.470 0.003 0.000 0.313 118 S C 1.220 175.887 174.600 0.112 0.000 1.079 118 S CA -0.576 57.673 58.200 0.081 0.000 1.104 118 S CB 1.064 64.359 63.200 0.158 0.000 0.969 118 S HN 0.310 nan 8.310 nan 0.000 0.471 119 S N 2.930 118.684 115.700 0.090 0.000 2.515 119 S HA -0.077 4.395 4.470 0.003 0.000 0.231 119 S C 1.405 176.064 174.600 0.098 0.000 0.987 119 S CA 0.963 59.213 58.200 0.083 0.000 0.936 119 S CB -0.584 62.649 63.200 0.055 0.000 0.766 119 S HN 0.834 nan 8.310 nan 0.000 0.528 120 T N -2.297 112.333 114.554 0.126 0.000 3.069 120 T HA 0.232 4.584 4.350 0.003 0.000 0.252 120 T C 0.200 174.992 174.700 0.155 0.000 1.053 120 T CA -0.619 61.551 62.100 0.116 0.000 0.964 120 T CB -0.632 68.299 68.868 0.104 0.000 1.005 120 T HN 0.436 nan 8.240 nan 0.000 0.532 121 Y N 2.902 123.250 120.300 0.081 0.000 2.411 121 Y HA 0.484 5.035 4.550 0.001 0.000 0.333 121 Y C 0.330 176.269 175.900 0.066 0.000 1.186 121 Y CA -1.181 56.977 58.100 0.097 0.000 1.381 121 Y CB 0.570 39.082 38.460 0.087 0.000 1.273 121 Y HN 0.003 nan 8.280 nan 0.000 0.546 122 R N 5.354 125.372 120.500 -0.805 0.000 2.514 122 R HA 0.189 4.530 4.340 0.003 0.000 0.296 122 R C -1.868 173.886 176.300 -0.911 0.000 1.012 122 R CA -0.683 55.017 56.100 -0.667 0.000 0.897 122 R CB 0.966 31.111 30.300 -0.259 0.000 1.184 122 R HN 0.922 nan 8.270 nan 0.000 0.440 123 D N 3.776 123.732 120.400 -0.740 0.000 2.351 123 D HA 0.091 4.733 4.640 0.003 0.000 0.251 123 D C 0.825 177.050 176.300 -0.125 0.000 1.137 123 D CA -0.145 53.668 54.000 -0.313 0.000 0.879 123 D CB 1.027 41.817 40.800 -0.017 0.000 1.181 123 D HN 0.600 nan 8.370 nan 0.000 0.448 124 L N 3.383 124.585 121.223 -0.035 0.000 2.592 124 L HA 0.216 4.558 4.340 0.003 0.000 0.227 124 L C 0.844 177.726 176.870 0.020 0.000 1.127 124 L CA -0.152 54.686 54.840 -0.004 0.000 0.884 124 L CB -0.229 41.845 42.059 0.025 0.000 1.065 124 L HN 0.536 nan 8.230 nan 0.000 0.457 125 R N 0.564 121.085 120.500 0.034 0.000 3.333 125 R HA -0.200 4.141 4.340 0.003 0.000 0.256 125 R C -0.294 176.032 176.300 0.043 0.000 1.010 125 R CA 0.424 56.548 56.100 0.039 0.000 0.680 125 R CB -1.496 28.818 30.300 0.024 0.000 1.102 125 R HN 0.073 nan 8.270 nan 0.000 0.440 126 K N 0.061 120.495 120.400 0.058 0.000 2.553 126 K HA 0.439 4.760 4.320 0.003 0.000 0.250 126 K C -0.161 176.487 176.600 0.078 0.000 0.953 126 K CA -0.001 56.321 56.287 0.059 0.000 0.800 126 K CB 1.847 34.380 32.500 0.055 0.000 1.243 126 K HN 0.181 nan 8.250 nan 0.000 0.435 127 G N 1.281 110.125 108.800 0.073 0.000 2.537 127 G HA2 0.578 4.540 3.960 0.003 0.000 0.273 127 G HA3 0.578 4.540 3.960 0.003 0.000 0.273 127 G C -1.185 173.778 174.900 0.105 0.000 1.189 127 G CA -0.391 44.765 45.100 0.092 0.000 0.881 127 G HN 0.568 nan 8.290 nan 0.000 0.535 128 V N 0.492 120.493 119.914 0.145 0.000 2.969 128 V HA 0.687 4.808 4.120 0.003 0.000 0.304 128 V C -2.095 174.073 176.094 0.123 0.000 1.192 128 V CA -0.971 61.409 62.300 0.134 0.000 0.962 128 V CB 1.933 33.862 31.823 0.177 0.000 1.045 128 V HN 0.875 nan 8.190 nan 0.000 0.428 129 Y N 5.262 125.447 120.300 -0.192 0.000 2.391 129 Y HA 0.819 5.370 4.550 0.003 0.000 0.341 129 Y C -1.329 174.180 175.900 -0.652 0.000 0.965 129 Y CA -0.862 57.013 58.100 -0.375 0.000 1.067 129 Y CB 2.211 40.533 38.460 -0.231 0.000 1.199 129 Y HN 0.484 nan 8.280 nan 0.000 0.450 130 V N 8.957 127.838 119.914 -1.723 0.000 2.447 130 V HA 0.463 4.585 4.120 0.003 0.000 0.292 130 V C -2.592 172.407 176.094 -1.824 0.000 1.021 130 V CA -1.529 59.710 62.300 -1.768 0.000 0.850 130 V CB 2.032 32.730 31.823 -1.875 0.000 1.005 130 V HN 0.688 nan 8.190 nan 0.000 0.426 131 P HA 0.507 nan 4.420 nan 0.000 0.301 131 P C -1.580 175.315 177.300 -0.674 0.000 1.338 131 P CA -0.408 62.164 63.100 -0.881 0.000 0.834 131 P CB 1.503 32.866 31.700 -0.561 0.000 0.967 132 Y N 0.190 120.368 120.300 -0.204 0.000 2.654 132 Y HA 0.292 4.844 4.550 0.002 0.000 0.328 132 Y C 2.390 178.268 175.900 -0.037 0.000 1.174 132 Y CA -0.352 57.700 58.100 -0.081 0.000 1.293 132 Y CB -0.070 38.401 38.460 0.018 0.000 1.464 132 Y HN 0.200 nan 8.280 nan 0.000 0.559 133 T N -0.650 114.013 114.554 0.183 0.000 2.777 133 T HA -0.168 4.184 4.350 0.003 0.000 0.266 133 T C 0.409 175.172 174.700 0.105 0.000 1.040 133 T CA 1.230 63.382 62.100 0.086 0.000 1.141 133 T CB -0.124 68.774 68.868 0.050 0.000 0.868 133 T HN 0.393 nan 8.240 nan 0.000 0.444 134 Q N 0.356 120.249 119.800 0.154 0.000 2.341 134 Q HA 0.472 4.813 4.340 0.003 0.000 0.268 134 Q C -0.108 176.044 176.000 0.254 0.000 1.013 134 Q CA -0.245 55.651 55.803 0.155 0.000 0.798 134 Q CB 1.021 29.827 28.738 0.113 0.000 1.253 134 Q HN 0.513 nan 8.270 nan 0.000 0.457 135 G N 3.001 111.945 108.800 0.240 0.000 2.814 135 G HA2 -0.225 3.736 3.960 0.003 0.000 0.677 135 G HA3 -0.225 3.736 3.960 0.003 0.000 0.677 135 G C -1.289 173.784 174.900 0.289 0.000 1.429 135 G CA -0.129 45.162 45.100 0.318 0.000 0.868 135 G HN 0.772 nan 8.290 nan 0.000 0.553 136 K N -1.026 119.496 120.400 0.204 0.000 2.597 136 K HA 0.739 5.060 4.320 0.003 0.000 0.282 136 K C -0.642 175.925 176.600 -0.055 0.000 0.975 136 K CA -0.925 55.298 56.287 -0.108 0.000 0.867 136 K CB 1.734 34.170 32.500 -0.107 0.000 1.465 136 K HN 1.653 nan 8.250 nan 0.000 0.417 137 W N 0.594 121.738 121.300 -0.260 0.000 3.075 137 W HA 0.541 5.203 4.660 0.004 0.000 0.334 137 W C -1.627 174.861 176.519 -0.053 0.000 1.243 137 W CA -0.732 56.502 57.345 -0.185 0.000 1.170 137 W CB 1.135 30.336 29.460 -0.432 0.000 1.452 137 W HN 0.877 nan 8.180 nan 0.000 0.572 138 E N 1.296 121.794 120.200 0.497 0.000 2.317 138 E HA 0.822 5.174 4.350 0.003 0.000 0.270 138 E C -0.628 176.244 176.600 0.454 0.000 0.885 138 E CA -0.866 55.791 56.400 0.429 0.000 0.760 138 E CB 2.699 32.552 29.700 0.254 0.000 1.227 138 E HN 0.781 nan 8.360 nan 0.000 0.434 139 G N 0.782 109.825 108.800 0.404 0.000 2.619 139 G HA2 0.381 4.342 3.960 0.003 0.000 0.305 139 G HA3 0.381 4.342 3.960 0.003 0.000 0.305 139 G C -1.650 173.367 174.900 0.195 0.000 1.330 139 G CA -0.757 44.493 45.100 0.250 0.000 0.789 139 G HN 0.509 nan 8.290 nan 0.000 0.487 140 E N -0.182 120.103 120.200 0.142 0.000 2.171 140 E HA 0.609 4.960 4.350 0.003 0.000 0.271 140 E C -0.398 176.295 176.600 0.156 0.000 0.916 140 E CA -0.591 55.891 56.400 0.137 0.000 0.774 140 E CB 1.268 31.040 29.700 0.119 0.000 1.128 140 E HN 0.411 nan 8.360 nan 0.000 0.403 141 L N 3.410 124.723 121.223 0.150 0.000 2.395 141 L HA 0.736 5.077 4.340 0.003 0.000 0.269 141 L C 0.789 177.755 176.870 0.160 0.000 1.133 141 L CA 0.078 55.007 54.840 0.147 0.000 0.812 141 L CB 1.130 43.261 42.059 0.120 0.000 1.125 141 L HN 0.744 nan 8.230 nan 0.000 0.452 142 G N 0.422 109.326 108.800 0.173 0.000 2.548 142 G HA2 0.592 4.554 3.960 0.003 0.000 0.301 142 G HA3 0.592 4.554 3.960 0.003 0.000 0.301 142 G C -1.289 173.685 174.900 0.123 0.000 1.349 142 G CA -0.121 45.056 45.100 0.130 0.000 0.792 142 G HN 0.576 nan 8.290 nan 0.000 0.481 143 T N -2.030 112.550 114.554 0.044 0.000 2.896 143 T HA 0.783 5.135 4.350 0.003 0.000 0.297 143 T C -1.479 173.310 174.700 0.150 0.000 1.108 143 T CA -0.617 61.544 62.100 0.101 0.000 1.004 143 T CB 2.970 71.869 68.868 0.051 0.000 1.159 143 T HN 0.698 nan 8.240 nan 0.000 0.499 144 D N -0.185 120.325 120.400 0.183 0.000 2.725 144 D HA 0.331 4.972 4.640 0.003 0.000 0.292 144 D C -1.096 175.302 176.300 0.163 0.000 1.288 144 D CA -0.638 53.485 54.000 0.204 0.000 0.784 144 D CB 1.622 42.612 40.800 0.318 0.000 1.308 144 D HN 0.688 nan 8.370 nan 0.000 0.429 145 L N 0.921 122.230 121.223 0.144 0.000 2.349 145 L HA 0.579 4.921 4.340 0.003 0.000 0.275 145 L C -0.139 176.806 176.870 0.125 0.000 1.115 145 L CA -0.645 54.265 54.840 0.118 0.000 0.820 145 L CB 1.262 43.374 42.059 0.088 0.000 1.135 145 L HN 0.089 nan 8.230 nan 0.000 0.445 146 V N 1.733 121.730 119.914 0.139 0.000 2.876 146 V HA 0.599 4.720 4.120 0.003 0.000 0.312 146 V C -0.361 175.796 176.094 0.106 0.000 1.085 146 V CA -0.449 61.932 62.300 0.134 0.000 0.945 146 V CB 2.237 34.182 31.823 0.203 0.000 1.017 146 V HN 0.850 nan 8.190 nan 0.000 0.428 147 S N 2.956 118.688 115.700 0.053 0.000 2.588 147 S HA 0.724 5.195 4.470 0.003 0.000 0.275 147 S C -0.937 173.663 174.600 -0.000 0.000 1.130 147 S CA -0.549 57.673 58.200 0.037 0.000 0.855 147 S CB 1.974 65.185 63.200 0.019 0.000 1.116 147 S HN 0.560 nan 8.310 nan 0.000 0.472 148 I N 2.732 123.305 120.570 0.005 0.000 2.464 148 I HA 0.274 4.446 4.170 0.003 0.000 0.277 148 I C -2.066 174.029 176.117 -0.038 0.000 1.040 148 I CA -2.230 59.063 61.300 -0.012 0.000 1.153 148 I CB 1.693 39.706 38.000 0.020 0.000 1.274 148 I HN 0.373 nan 8.210 nan 0.000 0.469 149 P HA -0.213 nan 4.420 nan 0.000 0.217 149 P C 0.593 177.694 177.300 -0.332 0.000 1.162 149 P CA 1.664 64.612 63.100 -0.254 0.000 0.901 149 P CB 0.047 31.529 31.700 -0.362 0.000 0.793 150 H N -1.230 117.859 119.070 0.031 0.000 2.579 150 H HA 0.532 5.091 4.556 0.004 0.000 0.289 150 H C 1.001 176.351 175.328 0.036 0.000 1.270 150 H CA 0.162 56.230 56.048 0.033 0.000 1.060 150 H CB -0.303 29.479 29.762 0.034 0.000 1.554 150 H HN 0.143 nan 8.280 nan 0.000 0.515 151 G N 0.498 109.351 108.800 0.088 0.000 2.947 151 G HA2 0.304 4.265 3.960 0.003 0.000 0.293 151 G HA3 0.304 4.265 3.960 0.003 0.000 0.293 151 G C -2.870 172.068 174.900 0.062 0.000 1.243 151 G CA -1.437 43.713 45.100 0.085 0.000 0.802 151 G HN -0.108 nan 8.290 nan 0.000 0.560 152 P HA 0.134 nan 4.420 nan 0.000 0.262 152 P C -0.615 176.701 177.300 0.026 0.000 1.182 152 P CA 0.187 63.314 63.100 0.044 0.000 0.761 152 P CB 0.477 32.201 31.700 0.039 0.000 0.795 153 Q N 2.566 122.376 119.800 0.017 0.000 2.837 153 Q HA 0.225 4.567 4.340 0.003 0.000 0.235 153 Q C 0.066 176.064 176.000 -0.004 0.000 1.348 153 Q CA 0.039 55.845 55.803 0.005 0.000 0.990 153 Q CB -0.282 28.458 28.738 0.004 0.000 1.570 153 Q HN 0.299 nan 8.270 nan 0.000 0.575 154 V N -1.722 118.189 119.914 -0.004 0.000 3.181 154 V HA 0.806 4.928 4.120 0.003 0.000 0.308 154 V C -0.366 175.728 176.094 -0.001 0.000 1.214 154 V CA -0.864 61.426 62.300 -0.016 0.000 1.053 154 V CB 2.508 34.308 31.823 -0.039 0.000 1.069 154 V HN 0.249 nan 8.190 nan 0.000 0.441 155 T N 2.007 116.556 114.554 -0.007 0.000 2.879 155 T HA 0.749 5.100 4.350 0.003 0.000 0.290 155 T C -0.552 174.151 174.700 0.005 0.000 0.993 155 T CA -0.282 61.827 62.100 0.015 0.000 0.975 155 T CB 1.317 70.194 68.868 0.015 0.000 0.981 155 T HN 1.628 nan 8.240 nan 0.000 0.439 156 V N 1.378 121.311 119.914 0.032 0.000 2.962 156 V HA 0.753 4.875 4.120 0.003 0.000 0.313 156 V C -0.473 175.657 176.094 0.060 0.000 1.099 156 V CA -1.527 60.776 62.300 0.005 0.000 0.971 156 V CB 2.038 33.811 31.823 -0.083 0.000 1.028 156 V HN 0.844 nan 8.190 nan 0.000 0.430 157 R N 2.331 122.854 120.500 0.038 0.000 2.221 157 R HA 0.804 5.146 4.340 0.003 0.000 0.327 157 R C -0.276 176.077 176.300 0.088 0.000 1.033 157 R CA 0.419 56.562 56.100 0.072 0.000 0.887 157 R CB 0.937 31.265 30.300 0.046 0.000 1.057 157 R HN 1.292 nan 8.270 nan 0.000 0.455 158 A N 3.947 126.867 122.820 0.167 0.000 2.479 158 A HA 0.445 4.767 4.320 0.003 0.000 0.296 158 A C -1.135 176.591 177.584 0.237 0.000 1.121 158 A CA -1.082 51.085 52.037 0.216 0.000 0.743 158 A CB 1.359 20.591 19.000 0.388 0.000 1.323 158 A HN 0.771 nan 8.150 nan 0.000 0.415 159 N N 0.236 119.076 118.700 0.233 0.000 2.518 159 N HA 0.457 5.199 4.740 0.003 0.000 0.266 159 N C -0.932 174.726 175.510 0.246 0.000 1.196 159 N CA 0.575 53.746 53.050 0.202 0.000 0.947 159 N CB 0.659 39.250 38.487 0.173 0.000 1.098 159 N HN 0.510 nan 8.380 nan 0.000 0.450 160 I N 0.688 121.341 120.570 0.138 0.000 2.534 160 I HA 0.335 4.507 4.170 0.003 0.000 0.288 160 I C -0.416 175.692 176.117 -0.015 0.000 1.077 160 I CA -1.027 60.243 61.300 -0.050 0.000 1.051 160 I CB 2.000 39.909 38.000 -0.151 0.000 1.234 160 I HN 0.354 nan 8.210 nan 0.000 0.425 161 A N 4.709 127.460 122.820 -0.115 0.000 2.260 161 A HA 0.788 5.110 4.320 0.003 0.000 0.308 161 A C 0.177 177.659 177.584 -0.170 0.000 1.254 161 A CA -0.449 51.551 52.037 -0.062 0.000 0.874 161 A CB 0.676 19.659 19.000 -0.028 0.000 1.153 161 A HN 0.816 nan 8.150 nan 0.000 0.527 162 A N 4.102 126.914 122.820 -0.014 0.000 2.415 162 A HA 0.532 4.854 4.320 0.003 0.000 0.309 162 A C 0.108 177.668 177.584 -0.041 0.000 1.356 162 A CA -0.341 51.702 52.037 0.011 0.000 0.998 162 A CB -0.525 18.519 19.000 0.073 0.000 1.145 162 A HN 0.767 nan 8.150 nan 0.000 0.545 163 I N 3.288 123.778 120.570 -0.133 0.000 2.587 163 I HA 0.043 4.214 4.170 0.003 0.000 0.284 163 I C 1.461 177.603 176.117 0.041 0.000 1.134 163 I CA 0.475 61.724 61.300 -0.084 0.000 1.410 163 I CB 0.863 38.761 38.000 -0.169 0.000 1.392 163 I HN 0.803 nan 8.210 nan 0.000 0.545 164 T N 0.878 115.481 114.554 0.083 0.000 3.003 164 T HA 0.249 4.600 4.350 0.003 0.000 0.261 164 T C 0.285 175.042 174.700 0.095 0.000 1.003 164 T CA -0.274 61.859 62.100 0.055 0.000 0.917 164 T CB 0.396 69.285 68.868 0.035 0.000 1.084 164 T HN 0.634 nan 8.240 nan 0.000 0.522 165 E N 0.917 121.215 120.200 0.163 0.000 2.335 165 E HA 0.528 4.880 4.350 0.003 0.000 0.280 165 E C -1.597 175.156 176.600 0.255 0.000 0.918 165 E CA -0.574 55.935 56.400 0.181 0.000 0.765 165 E CB 2.006 31.785 29.700 0.133 0.000 1.218 165 E HN 0.354 nan 8.360 nan 0.000 0.425 166 S N 2.412 118.279 115.700 0.279 0.000 2.570 166 S HA 0.582 5.054 4.470 0.003 0.000 0.270 166 S C -1.546 173.223 174.600 0.281 0.000 1.149 166 S CA -1.023 57.357 58.200 0.300 0.000 0.837 166 S CB 1.894 65.292 63.200 0.330 0.000 1.124 166 S HN 0.467 nan 8.310 nan 0.000 0.465 167 D N 0.233 120.791 120.400 0.262 0.000 2.736 167 D HA 0.426 5.068 4.640 0.003 0.000 0.243 167 D C -0.840 175.612 176.300 0.253 0.000 1.304 167 D CA -0.423 53.714 54.000 0.229 0.000 0.934 167 D CB 0.794 41.694 40.800 0.167 0.000 1.382 167 D HN 0.715 nan 8.370 nan 0.000 0.571 168 K N 2.133 122.688 120.400 0.258 0.000 3.016 168 K HA -0.261 4.061 4.320 0.003 0.000 0.262 168 K C 0.083 176.858 176.600 0.292 0.000 1.043 168 K CA 0.611 57.049 56.287 0.251 0.000 0.761 168 K CB -1.257 31.360 32.500 0.194 0.000 1.230 168 K HN 0.455 nan 8.250 nan 0.000 0.485 169 F N 0.260 120.278 119.950 0.112 0.000 2.289 169 F HA 0.265 4.794 4.527 0.002 0.000 0.280 169 F C 0.699 176.493 175.800 -0.009 0.000 1.045 169 F CA 0.009 58.031 58.000 0.036 0.000 1.236 169 F CB 0.204 39.162 39.000 -0.069 0.000 1.116 169 F HN -0.056 nan 8.300 nan 0.000 0.550 170 F N 1.999 121.867 119.950 -0.137 0.000 2.518 170 F HA 0.233 4.761 4.527 0.002 0.000 0.359 170 F C 0.106 175.766 175.800 -0.233 0.000 1.118 170 F CA 0.010 57.712 58.000 -0.497 0.000 1.287 170 F CB 0.223 38.911 39.000 -0.520 0.000 1.132 170 F HN -0.227 nan 8.300 nan 0.000 0.587 171 I N 2.391 122.752 120.570 -0.349 0.000 2.378 171 I HA 0.150 4.321 4.170 0.003 0.000 0.291 171 I C -0.129 175.676 176.117 -0.520 0.000 0.992 171 I CA -0.826 60.288 61.300 -0.310 0.000 1.154 171 I CB 1.595 39.424 38.000 -0.285 0.000 1.315 171 I HN 0.547 nan 8.210 nan 0.000 0.448 172 Q N 4.845 124.110 119.800 -0.893 0.000 2.244 172 Q HA 0.134 4.476 4.340 0.003 0.000 0.278 172 Q C 1.052 176.741 176.000 -0.519 0.000 1.093 172 Q CA 1.084 56.239 55.803 -1.079 0.000 0.916 172 Q CB 0.399 28.277 28.738 -1.433 0.000 1.159 172 Q HN 1.016 nan 8.270 nan 0.000 0.384 173 G N 2.604 111.174 108.800 -0.385 0.000 2.148 173 G HA2 -0.345 3.617 3.960 0.003 0.000 0.254 173 G HA3 -0.345 3.617 3.960 0.003 0.000 0.254 173 G C 0.684 175.444 174.900 -0.232 0.000 0.981 173 G CA 0.675 45.638 45.100 -0.229 0.000 0.670 173 G HN 0.825 nan 8.290 nan 0.000 0.528 174 S N -0.378 115.091 115.700 -0.384 0.000 2.428 174 S HA 0.001 4.472 4.470 0.003 0.000 0.230 174 S C 1.528 175.959 174.600 -0.283 0.000 1.014 174 S CA 1.378 59.370 58.200 -0.348 0.000 0.957 174 S CB -0.155 62.586 63.200 -0.765 0.000 0.784 174 S HN 1.289 nan 8.310 nan 0.000 0.499 175 N N 0.335 118.766 118.700 -0.447 0.000 2.984 175 N HA -0.106 4.636 4.740 0.003 0.000 0.227 175 N C -0.588 174.562 175.510 -0.599 0.000 0.903 175 N CA 1.305 54.109 53.050 -0.411 0.000 0.995 175 N CB -1.519 36.857 38.487 -0.185 0.000 1.065 175 N HN 0.864 nan 8.380 nan 0.000 0.585 176 W N 0.287 121.267 121.300 -0.534 0.000 2.639 176 W HA 0.676 5.337 4.660 0.002 0.000 0.347 176 W C 0.233 176.615 176.519 -0.227 0.000 1.067 176 W CA -0.506 56.567 57.345 -0.453 0.000 1.218 176 W CB 0.330 29.587 29.460 -0.338 0.000 1.393 176 W HN -0.161 nan 8.180 nan 0.000 0.557 177 E N 1.176 121.504 120.200 0.214 0.000 2.601 177 E HA 0.328 4.680 4.350 0.003 0.000 0.219 177 E C 0.570 177.437 176.600 0.445 0.000 0.964 177 E CA 0.049 56.540 56.400 0.153 0.000 1.050 177 E CB 1.471 31.160 29.700 -0.018 0.000 1.068 177 E HN 0.622 nan 8.360 nan 0.000 0.496 178 G N 0.061 109.165 108.800 0.507 0.000 2.645 178 G HA2 0.656 4.617 3.960 0.003 0.000 0.292 178 G HA3 0.656 4.617 3.960 0.003 0.000 0.292 178 G C -1.728 173.291 174.900 0.198 0.000 1.415 178 G CA -0.680 44.628 45.100 0.347 0.000 0.785 178 G HN 0.060 nan 8.290 nan 0.000 0.483 179 I N -0.431 120.225 120.570 0.143 0.000 2.647 179 I HA 0.670 4.841 4.170 0.003 0.000 0.295 179 I C -1.671 174.558 176.117 0.187 0.000 1.078 179 I CA -1.239 60.095 61.300 0.056 0.000 1.048 179 I CB 2.213 40.284 38.000 0.118 0.000 1.239 179 I HN 0.445 nan 8.210 nan 0.000 0.421 180 L N 7.572 128.829 121.223 0.058 0.000 2.324 180 L HA 0.646 4.988 4.340 0.003 0.000 0.274 180 L C -0.085 176.777 176.870 -0.013 0.000 1.012 180 L CA -0.063 54.781 54.840 0.007 0.000 0.859 180 L CB 1.051 42.962 42.059 -0.247 0.000 1.224 180 L HN 0.623 nan 8.230 nan 0.000 0.429 181 G N 5.119 113.974 108.800 0.092 0.000 2.360 181 G HA2 0.375 4.337 3.960 0.003 0.000 0.279 181 G HA3 0.375 4.337 3.960 0.003 0.000 0.279 181 G C 0.388 175.298 174.900 0.017 0.000 1.189 181 G CA -0.380 44.766 45.100 0.076 0.000 0.941 181 G HN 0.728 nan 8.290 nan 0.000 0.445 182 L N 2.043 123.231 121.223 -0.058 0.000 2.667 182 L HA 0.269 4.611 4.340 0.003 0.000 0.232 182 L C 1.797 178.658 176.870 -0.015 0.000 1.138 182 L CA -0.198 54.562 54.840 -0.134 0.000 0.921 182 L CB -0.076 41.705 42.059 -0.464 0.000 1.180 182 L HN 0.594 nan 8.230 nan 0.000 0.487 183 A N -0.899 121.898 122.820 -0.038 0.000 2.336 183 A HA 0.439 4.761 4.320 0.003 0.000 0.278 183 A C -0.626 176.730 177.584 -0.379 0.000 1.371 183 A CA -0.174 51.673 52.037 -0.316 0.000 0.842 183 A CB 0.053 18.941 19.000 -0.187 0.000 1.363 183 A HN 0.101 nan 8.150 nan 0.000 0.517 184 Y N -1.718 118.482 120.300 -0.167 0.000 2.326 184 Y HA 0.418 4.970 4.550 0.003 0.000 0.324 184 Y C 1.647 177.534 175.900 -0.023 0.000 1.291 184 Y CA 0.206 58.272 58.100 -0.056 0.000 1.348 184 Y CB 0.836 39.266 38.460 -0.050 0.000 1.294 184 Y HN 0.645 nan 8.280 nan 0.000 0.525 185 A N 0.545 123.482 122.820 0.195 0.000 2.024 185 A HA -0.216 4.105 4.320 0.003 0.000 0.220 185 A C 1.932 179.566 177.584 0.083 0.000 1.164 185 A CA 1.840 53.946 52.037 0.115 0.000 0.643 185 A CB -0.705 18.360 19.000 0.107 0.000 0.806 185 A HN 0.965 nan 8.150 nan 0.000 0.451 186 E N -0.239 120.023 120.200 0.103 0.000 2.209 186 E HA -0.174 4.178 4.350 0.003 0.000 0.196 186 E C 1.435 178.065 176.600 0.050 0.000 0.993 186 E CA 1.433 57.882 56.400 0.081 0.000 0.819 186 E CB -0.200 29.571 29.700 0.119 0.000 0.745 186 E HN 0.890 nan 8.360 nan 0.000 0.477 187 I N -3.175 117.384 120.570 -0.019 0.000 3.941 187 I HA 0.380 4.551 4.170 0.003 0.000 0.335 187 I C 0.470 176.541 176.117 -0.077 0.000 1.402 187 I CA -0.633 60.594 61.300 -0.122 0.000 1.112 187 I CB 0.539 38.284 38.000 -0.424 0.000 1.043 187 I HN -0.157 nan 8.210 nan 0.000 0.395 188 A N 2.010 124.820 122.820 -0.017 0.000 2.371 188 A HA 0.617 4.939 4.320 0.003 0.000 0.257 188 A C 0.069 177.647 177.584 -0.010 0.000 1.089 188 A CA -0.312 51.729 52.037 0.007 0.000 0.794 188 A CB 0.421 19.452 19.000 0.051 0.000 1.029 188 A HN 0.314 nan 8.150 nan 0.000 0.488 189 R N 1.660 122.145 120.500 -0.025 0.000 2.604 189 R HA 0.382 4.724 4.340 0.003 0.000 0.287 189 R C -2.286 174.021 176.300 0.011 0.000 0.970 189 R CA -2.303 53.769 56.100 -0.046 0.000 0.946 189 R CB 0.597 30.803 30.300 -0.155 0.000 1.127 189 R HN 0.400 nan 8.270 nan 0.000 0.473 190 P HA -0.085 nan 4.420 nan 0.000 0.221 190 P C -0.452 176.854 177.300 0.009 0.000 1.150 190 P CA 1.266 64.372 63.100 0.010 0.000 0.800 190 P CB 0.372 32.088 31.700 0.027 0.000 0.787 191 D N -3.245 117.167 120.400 0.020 0.000 2.692 191 D HA 0.026 4.667 4.640 0.003 0.000 0.303 191 D C -0.342 175.977 176.300 0.030 0.000 1.278 191 D CA -0.667 53.346 54.000 0.021 0.000 0.852 191 D CB -0.417 40.396 40.800 0.022 0.000 1.375 191 D HN -0.201 nan 8.370 nan 0.000 0.453 192 D N -1.105 119.313 120.400 0.031 0.000 2.392 192 D HA -0.089 4.553 4.640 0.003 0.000 0.228 192 D C 1.253 177.579 176.300 0.043 0.000 1.003 192 D CA 1.083 55.106 54.000 0.039 0.000 0.917 192 D CB -0.311 40.511 40.800 0.035 0.000 0.890 192 D HN 0.275 nan 8.370 nan 0.000 0.532 193 S N -0.698 115.025 115.700 0.038 0.000 2.562 193 S HA 0.007 4.479 4.470 0.003 0.000 0.221 193 S C 0.748 175.377 174.600 0.048 0.000 0.975 193 S CA -0.567 57.656 58.200 0.038 0.000 0.918 193 S CB -0.374 62.845 63.200 0.031 0.000 0.772 193 S HN 0.236 nan 8.310 nan 0.000 0.531 194 L N 3.271 124.529 121.223 0.057 0.000 2.302 194 L HA 0.381 4.723 4.340 0.003 0.000 0.285 194 L C 0.158 177.078 176.870 0.084 0.000 1.090 194 L CA -0.306 54.578 54.840 0.073 0.000 0.866 194 L CB 0.182 42.291 42.059 0.082 0.000 1.244 194 L HN 0.263 nan 8.230 nan 0.000 0.435 195 E N 6.217 126.463 120.200 0.078 0.000 2.493 195 E HA 0.063 4.415 4.350 0.003 0.000 0.255 195 E C -2.134 174.529 176.600 0.104 0.000 0.999 195 E CA -1.295 55.151 56.400 0.078 0.000 0.934 195 E CB 0.552 30.284 29.700 0.054 0.000 0.940 195 E HN 0.429 nan 8.360 nan 0.000 0.473 196 P HA -0.029 nan 4.420 nan 0.000 0.272 196 P C -0.062 177.323 177.300 0.142 0.000 1.230 196 P CA -0.227 62.961 63.100 0.146 0.000 0.788 196 P CB 0.377 32.150 31.700 0.122 0.000 0.949 197 F N 1.443 121.420 119.950 0.045 0.000 2.095 197 F HA -0.219 4.308 4.527 0.001 0.000 0.298 197 F C 1.945 177.725 175.800 -0.034 0.000 1.104 197 F CA 1.530 59.508 58.000 -0.035 0.000 1.232 197 F CB -0.686 38.191 39.000 -0.205 0.000 0.987 197 F HN 0.192 nan 8.300 nan 0.000 0.475 198 F N 1.422 121.258 119.950 -0.189 0.000 2.171 198 F HA -0.153 4.377 4.527 0.005 0.000 0.300 198 F C 1.998 177.662 175.800 -0.226 0.000 1.090 198 F CA 2.137 59.977 58.000 -0.268 0.000 1.293 198 F CB -0.779 38.162 39.000 -0.099 0.000 1.013 198 F HN 0.024 nan 8.300 nan 0.000 0.486 199 D N -1.009 119.369 120.400 -0.037 0.000 2.097 199 D HA -0.177 4.464 4.640 0.003 0.000 0.195 199 D C 2.388 178.582 176.300 -0.177 0.000 0.989 199 D CA 1.760 55.732 54.000 -0.047 0.000 0.827 199 D CB -0.231 40.596 40.800 0.046 0.000 0.966 199 D HN 0.143 nan 8.370 nan 0.000 0.456 200 S N 0.189 115.751 115.700 -0.230 0.000 2.368 200 S HA -0.136 4.335 4.470 0.003 0.000 0.225 200 S C 1.793 176.167 174.600 -0.375 0.000 1.030 200 S CA 0.409 58.460 58.200 -0.248 0.000 0.999 200 S CB -0.303 62.768 63.200 -0.216 0.000 0.844 200 S HN 0.179 nan 8.310 nan 0.000 0.459 201 L N 1.985 122.815 121.223 -0.654 0.000 1.989 201 L HA -0.075 4.266 4.340 0.003 0.000 0.211 201 L C 2.204 178.795 176.870 -0.466 0.000 1.071 201 L CA 1.690 56.124 54.840 -0.677 0.000 0.749 201 L CB -0.738 40.718 42.059 -1.004 0.000 0.890 201 L HN 0.138 nan 8.230 nan 0.000 0.431 202 V N -0.353 119.267 119.914 -0.490 0.000 2.343 202 V HA -0.289 3.832 4.120 0.003 0.000 0.247 202 V C 2.591 178.596 176.094 -0.148 0.000 1.051 202 V CA 2.072 64.196 62.300 -0.293 0.000 1.036 202 V CB -0.699 30.988 31.823 -0.227 0.000 0.654 202 V HN 0.454 nan 8.190 nan 0.000 0.451 203 K N -0.302 120.015 120.400 -0.137 0.000 2.057 203 K HA -0.181 4.141 4.320 0.003 0.000 0.207 203 K C 2.168 178.726 176.600 -0.070 0.000 1.049 203 K CA 1.500 57.742 56.287 -0.074 0.000 0.931 203 K CB -0.147 32.316 32.500 -0.063 0.000 0.714 203 K HN 0.532 nan 8.250 nan 0.000 0.440 204 Q N 0.001 119.734 119.800 -0.113 0.000 2.424 204 Q HA -0.013 4.328 4.340 0.003 0.000 0.204 204 Q C 0.694 176.621 176.000 -0.121 0.000 0.933 204 Q CA 0.723 56.464 55.803 -0.104 0.000 0.929 204 Q CB 0.677 29.348 28.738 -0.112 0.000 1.037 204 Q HN 0.340 nan 8.270 nan 0.000 0.511 205 T N -4.097 110.381 114.554 -0.126 0.000 2.724 205 T HA 0.271 4.622 4.350 0.003 0.000 0.274 205 T C -0.017 174.677 174.700 -0.010 0.000 0.984 205 T CA -0.776 61.241 62.100 -0.138 0.000 1.024 205 T CB 0.856 69.644 68.868 -0.133 0.000 1.320 205 T HN 0.109 nan 8.240 nan 0.000 0.555 206 H N -0.893 118.143 119.070 -0.056 0.000 2.524 206 H HA 0.458 5.017 4.556 0.005 0.000 0.299 206 H C -0.190 175.118 175.328 -0.034 0.000 1.074 206 H CA -0.605 55.420 56.048 -0.038 0.000 1.115 206 H CB 0.369 30.119 29.762 -0.020 0.000 1.522 206 H HN 0.178 nan 8.280 nan 0.000 0.543 207 V N 3.265 123.206 119.914 0.044 0.000 2.470 207 V HA 0.053 4.174 4.120 0.003 0.000 0.276 207 V C -1.834 174.269 176.094 0.015 0.000 1.040 207 V CA -1.578 60.726 62.300 0.007 0.000 1.008 207 V CB 0.727 32.500 31.823 -0.084 0.000 0.990 207 V HN 0.224 nan 8.190 nan 0.000 0.477 208 P HA 0.026 nan 4.420 nan 0.000 0.266 208 P C -0.023 177.368 177.300 0.152 0.000 1.195 208 P CA -0.167 62.985 63.100 0.087 0.000 0.768 208 P CB 0.272 32.028 31.700 0.093 0.000 0.838 209 N N 3.295 122.094 118.700 0.165 0.000 2.892 209 N HA 0.143 4.885 4.740 0.003 0.000 0.300 209 N C -0.850 174.881 175.510 0.368 0.000 1.211 209 N CA 0.447 53.676 53.050 0.300 0.000 1.158 209 N CB -1.174 37.449 38.487 0.227 0.000 1.455 209 N HN 0.352 nan 8.380 nan 0.000 0.524 210 L N 1.745 123.250 121.223 0.470 0.000 2.672 210 L HA 0.553 4.895 4.340 0.003 0.000 0.256 210 L C -1.900 175.169 176.870 0.332 0.000 0.946 210 L CA -0.919 54.080 54.840 0.265 0.000 0.889 210 L CB 0.968 43.101 42.059 0.124 0.000 1.441 210 L HN 0.159 nan 8.230 nan 0.000 0.418 211 F N 1.225 121.161 119.950 -0.023 0.000 2.631 211 F HA 0.889 5.417 4.527 0.003 0.000 0.308 211 F C -1.116 174.643 175.800 -0.068 0.000 1.097 211 F CA -0.442 57.523 58.000 -0.058 0.000 0.952 211 F CB 1.689 40.550 39.000 -0.232 0.000 1.307 211 F HN 0.465 nan 8.300 nan 0.000 0.450 212 S N 2.277 118.007 115.700 0.049 0.000 2.548 212 S HA 0.876 5.348 4.470 0.003 0.000 0.286 212 S C -1.515 173.073 174.600 -0.019 0.000 1.098 212 S CA -0.830 57.257 58.200 -0.188 0.000 0.930 212 S CB 1.924 64.837 63.200 -0.478 0.000 1.070 212 S HN 0.864 nan 8.310 nan 0.000 0.480 213 L N 1.853 123.016 121.223 -0.100 0.000 2.362 213 L HA 0.584 4.926 4.340 0.003 0.000 0.275 213 L C -0.387 176.461 176.870 -0.036 0.000 0.998 213 L CA -0.423 54.412 54.840 -0.008 0.000 0.820 213 L CB 2.079 44.165 42.059 0.045 0.000 1.270 213 L HN 0.794 nan 8.230 nan 0.000 0.415 214 Q N 4.915 124.749 119.800 0.056 0.000 2.464 214 Q HA 0.460 4.802 4.340 0.003 0.000 0.256 214 Q C -1.724 174.250 176.000 -0.042 0.000 1.020 214 Q CA -0.511 55.360 55.803 0.113 0.000 0.716 214 Q CB 1.167 30.053 28.738 0.246 0.000 1.230 214 Q HN 0.631 nan 8.270 nan 0.000 0.494 215 L N 2.992 124.121 121.223 -0.156 0.000 2.292 215 L HA 0.528 4.870 4.340 0.003 0.000 0.284 215 L C -0.411 176.384 176.870 -0.124 0.000 1.065 215 L CA -0.748 53.849 54.840 -0.406 0.000 0.806 215 L CB 1.162 42.772 42.059 -0.750 0.000 1.175 215 L HN 0.625 nan 8.230 nan 0.000 0.431 216 c N 2.113 120.728 118.600 0.024 0.000 2.493 216 c HA 0.791 5.363 4.570 0.003 0.000 0.326 216 c C 0.927 175.133 174.090 0.193 0.000 1.200 216 c CA -0.607 55.781 56.329 0.099 0.000 1.739 216 c CB 1.296 43.850 42.510 0.075 0.000 2.300 216 c HN 0.958 nan 8.230 nan 0.000 0.500 231 V N -0.783 119.091 119.914 -0.067 0.000 3.145 231 V HA 1.120 5.241 4.120 0.003 0.000 0.311 231 V C 0.420 176.503 176.094 -0.018 0.000 1.238 231 V CA -0.039 62.240 62.300 -0.035 0.000 1.066 231 V CB 1.113 32.884 31.823 -0.086 0.000 1.144 231 V HN 1.921 nan 8.190 nan 0.000 0.465 232 G N -2.124 106.741 108.800 0.109 0.000 2.570 232 G HA2 0.903 4.865 3.960 0.003 0.000 0.310 232 G HA3 0.903 4.865 3.960 0.003 0.000 0.310 232 G C -0.320 174.686 174.900 0.175 0.000 1.266 232 G CA 0.143 45.301 45.100 0.097 0.000 0.825 232 G HN 2.181 nan 8.290 nan 0.000 0.483 233 G N -1.774 107.069 108.800 0.072 0.000 2.351 233 G HA2 0.568 4.529 3.960 0.003 0.000 0.279 233 G HA3 0.568 4.529 3.960 0.003 0.000 0.279 233 G C -1.278 173.634 174.900 0.021 0.000 1.297 233 G CA 0.521 45.641 45.100 0.033 0.000 0.886 233 G HN 1.542 nan 8.290 nan 0.000 0.493 234 S N -0.447 115.270 115.700 0.027 0.000 2.540 234 S HA 0.689 5.161 4.470 0.003 0.000 0.275 234 S C -0.610 174.030 174.600 0.068 0.000 1.123 234 S CA -0.474 57.757 58.200 0.052 0.000 0.907 234 S CB 1.727 64.973 63.200 0.078 0.000 1.081 234 S HN 0.909 nan 8.310 nan 0.000 0.476 235 M N 4.431 124.071 119.600 0.067 0.000 2.078 235 M HA 0.507 4.988 4.480 0.003 0.000 0.320 235 M C -1.822 174.549 176.300 0.118 0.000 0.969 235 M CA -0.695 54.653 55.300 0.079 0.000 0.929 235 M CB 0.281 32.896 32.600 0.024 0.000 1.504 235 M HN 0.443 nan 8.290 nan 0.000 0.419 236 I N 6.877 127.543 120.570 0.160 0.000 2.297 236 I HA 0.327 4.499 4.170 0.003 0.000 0.291 236 I C -0.170 176.070 176.117 0.205 0.000 1.033 236 I CA -0.462 60.940 61.300 0.170 0.000 1.253 236 I CB 0.404 38.519 38.000 0.192 0.000 1.396 236 I HN 0.736 nan 8.210 nan 0.000 0.476 237 I N 5.184 125.875 120.570 0.202 0.000 2.331 237 I HA 0.426 4.597 4.170 0.003 0.000 0.292 237 I C 1.155 177.414 176.117 0.237 0.000 0.998 237 I CA -0.077 61.390 61.300 0.279 0.000 1.267 237 I CB 1.420 39.575 38.000 0.258 0.000 1.386 237 I HN 0.854 nan 8.210 nan 0.000 0.476 238 G N 4.053 113.029 108.800 0.293 0.000 2.175 238 G HA2 -0.101 3.861 3.960 0.003 0.000 0.244 238 G HA3 -0.101 3.861 3.960 0.003 0.000 0.244 238 G C 0.231 175.221 174.900 0.149 0.000 0.982 238 G CA -0.193 45.029 45.100 0.203 0.000 0.641 238 G HN 1.188 nan 8.290 nan 0.000 0.527 239 G N -1.258 107.628 108.800 0.144 0.000 2.428 239 G HA2 0.596 4.557 3.960 0.003 0.000 0.304 239 G HA3 0.596 4.557 3.960 0.003 0.000 0.304 239 G C -1.462 173.492 174.900 0.089 0.000 1.303 239 G CA -0.422 44.737 45.100 0.097 0.000 0.825 239 G HN 0.758 nan 8.290 nan 0.000 0.484 240 I N 0.803 121.403 120.570 0.050 0.000 2.433 240 I HA 0.329 4.501 4.170 0.003 0.000 0.292 240 I C -1.209 174.882 176.117 -0.044 0.000 1.001 240 I CA -0.640 60.702 61.300 0.069 0.000 1.119 240 I CB 2.165 40.167 38.000 0.004 0.000 1.289 240 I HN 0.344 nan 8.210 nan 0.000 0.438 241 D N 5.237 125.675 120.400 0.064 0.000 2.443 241 D HA 0.165 4.807 4.640 0.003 0.000 0.221 241 D C 1.136 177.341 176.300 -0.159 0.000 1.097 241 D CA -0.191 53.769 54.000 -0.067 0.000 0.865 241 D CB 0.566 41.362 40.800 -0.007 0.000 1.034 241 D HN 0.406 nan 8.370 nan 0.000 0.511 242 H N 1.568 120.643 119.070 0.008 0.000 2.457 242 H HA -0.121 4.436 4.556 0.003 0.000 0.297 242 H C 1.680 176.777 175.328 -0.385 0.000 1.092 242 H CA 1.442 57.377 56.048 -0.188 0.000 1.309 242 H CB 0.009 29.677 29.762 -0.157 0.000 1.382 242 H HN 0.407 nan 8.280 nan 0.000 0.535 243 S N 0.196 115.815 115.700 -0.135 0.000 2.603 243 S HA 0.058 4.529 4.470 0.003 0.000 0.220 243 S C 1.760 176.244 174.600 -0.192 0.000 0.967 243 S CA 0.012 58.118 58.200 -0.158 0.000 0.920 243 S CB -0.347 62.802 63.200 -0.086 0.000 0.773 243 S HN 0.278 nan 8.310 nan 0.000 0.529 244 L N 0.334 121.390 121.223 -0.277 0.000 2.607 244 L HA 0.365 4.707 4.340 0.003 0.000 0.228 244 L C 0.233 176.954 176.870 -0.250 0.000 1.123 244 L CA -0.251 54.402 54.840 -0.312 0.000 0.890 244 L CB -0.165 41.585 42.059 -0.514 0.000 1.103 244 L HN 0.592 nan 8.230 nan 0.000 0.468 245 Y N -2.267 117.820 120.300 -0.355 0.000 2.655 245 Y HA 0.674 5.225 4.550 0.002 0.000 0.336 245 Y C -0.471 175.361 175.900 -0.114 0.000 1.154 245 Y CA -1.482 56.500 58.100 -0.196 0.000 1.055 245 Y CB 0.964 39.343 38.460 -0.135 0.000 1.295 245 Y HN -0.093 nan 8.280 nan 0.000 0.465 246 T N -0.955 113.589 114.554 -0.016 0.000 2.916 246 T HA 0.803 5.155 4.350 0.003 0.000 0.292 246 T C 0.343 175.087 174.700 0.075 0.000 1.055 246 T CA -0.272 61.763 62.100 -0.108 0.000 1.009 246 T CB 1.117 69.904 68.868 -0.134 0.000 1.118 246 T HN 2.371 nan 8.240 nan 0.000 0.497 247 G N 1.476 110.290 108.800 0.023 0.000 2.593 247 G HA2 -0.052 3.910 3.960 0.003 0.000 0.237 247 G HA3 -0.052 3.910 3.960 0.003 0.000 0.237 247 G C -0.212 174.796 174.900 0.181 0.000 1.312 247 G CA -0.276 44.882 45.100 0.096 0.000 0.896 247 G HN 1.320 nan 8.290 nan 0.000 0.574 248 S N -0.611 115.188 115.700 0.164 0.000 2.617 248 S HA 0.679 5.150 4.470 0.003 0.000 0.283 248 S C 0.247 174.848 174.600 0.003 0.000 1.189 248 S CA -0.549 57.684 58.200 0.056 0.000 1.036 248 S CB 1.585 64.719 63.200 -0.111 0.000 1.014 248 S HN 0.654 nan 8.310 nan 0.000 0.522 249 L N 2.012 123.118 121.223 -0.195 0.000 2.272 249 L HA 0.417 4.758 4.340 0.003 0.000 0.289 249 L C -1.330 175.159 176.870 -0.634 0.000 1.032 249 L CA -0.385 54.213 54.840 -0.404 0.000 0.810 249 L CB 0.684 42.449 42.059 -0.491 0.000 1.205 249 L HN 0.678 nan 8.230 nan 0.000 0.422 250 W N 3.115 124.016 121.300 -0.666 0.000 2.478 250 W HA 0.429 5.091 4.660 0.003 0.000 0.318 250 W C -0.636 175.288 176.519 -0.992 0.000 1.062 250 W CA -0.214 56.605 57.345 -0.876 0.000 1.210 250 W CB 1.002 29.610 29.460 -1.420 0.000 1.325 250 W HN 0.242 nan 8.180 nan 0.000 0.496 251 Y N 1.583 121.769 120.300 -0.191 0.000 2.361 251 Y HA 0.522 5.074 4.550 0.002 0.000 0.332 251 Y C 0.619 176.717 175.900 0.329 0.000 1.101 251 Y CA -0.707 57.411 58.100 0.030 0.000 1.137 251 Y CB 1.994 40.451 38.460 -0.005 0.000 1.207 251 Y HN 0.161 nan 8.280 nan 0.000 0.463 252 T N 4.496 119.384 114.554 0.557 0.000 2.863 252 T HA 0.507 4.859 4.350 0.003 0.000 0.285 252 T C -2.887 172.004 174.700 0.320 0.000 1.009 252 T CA -2.645 59.748 62.100 0.488 0.000 0.989 252 T CB 1.097 70.227 68.868 0.436 0.000 1.004 252 T HN 0.244 nan 8.240 nan 0.000 0.455 253 P HA 0.299 nan 4.420 nan 0.000 0.271 253 P C -0.579 176.839 177.300 0.197 0.000 1.218 253 P CA -0.215 62.999 63.100 0.190 0.000 0.780 253 P CB 0.344 32.134 31.700 0.150 0.000 0.901 254 I N 3.497 124.184 120.570 0.195 0.000 2.294 254 I HA 0.175 4.346 4.170 0.003 0.000 0.295 254 I C 1.933 178.158 176.117 0.179 0.000 1.098 254 I CA -0.138 61.303 61.300 0.235 0.000 1.277 254 I CB 0.411 38.581 38.000 0.284 0.000 1.434 254 I HN 0.426 nan 8.210 nan 0.000 0.498 255 R N 5.298 125.912 120.500 0.191 0.000 2.091 255 R HA -0.046 4.296 4.340 0.003 0.000 0.238 255 R C 0.808 177.174 176.300 0.110 0.000 1.136 255 R CA 1.408 57.597 56.100 0.150 0.000 0.959 255 R CB 0.261 30.667 30.300 0.176 0.000 0.856 255 R HN 0.570 nan 8.270 nan 0.000 0.437 256 R N 0.025 120.623 120.500 0.163 0.000 2.566 256 R HA 0.111 4.453 4.340 0.003 0.000 0.271 256 R C -1.568 174.809 176.300 0.127 0.000 1.071 256 R CA -0.449 55.683 56.100 0.053 0.000 0.915 256 R CB 1.605 31.842 30.300 -0.104 0.000 1.228 256 R HN 0.034 nan 8.270 nan 0.000 0.449 257 E N 4.901 125.013 120.200 -0.147 0.000 1.856 257 E HA 0.086 4.438 4.350 0.003 0.000 0.263 257 E C -0.255 176.245 176.600 -0.166 0.000 1.137 257 E CA -0.024 56.046 56.400 -0.550 0.000 1.007 257 E CB 0.288 29.385 29.700 -1.005 0.000 1.117 257 E HN 0.502 nan 8.360 nan 0.000 0.438 258 W N 1.670 122.904 121.300 -0.110 0.000 4.757 258 W HA 0.169 4.830 4.660 0.002 0.000 0.172 258 W C -0.405 176.074 176.519 -0.066 0.000 3.206 258 W CA -0.185 57.117 57.345 -0.072 0.000 1.735 258 W CB -0.356 29.026 29.460 -0.131 0.000 1.720 258 W HN 0.026 nan 8.180 nan 0.000 0.705 259 Y N 0.456 120.576 120.300 -0.299 0.000 2.418 259 Y HA 0.401 4.953 4.550 0.003 0.000 0.327 259 Y C -0.258 175.599 175.900 -0.071 0.000 1.309 259 Y CA -0.763 57.140 58.100 -0.329 0.000 1.423 259 Y CB 0.199 38.300 38.460 -0.599 0.000 1.423 259 Y HN -0.186 nan 8.280 nan 0.000 0.532 260 Y N 0.975 121.479 120.300 0.338 0.000 2.632 260 Y HA 0.121 4.672 4.550 0.002 0.000 0.336 260 Y C 0.360 176.437 175.900 0.294 0.000 1.237 260 Y CA -0.294 58.032 58.100 0.376 0.000 1.595 260 Y CB -0.156 38.538 38.460 0.390 0.000 1.508 260 Y HN 0.399 nan 8.280 nan 0.000 0.480 261 E N 2.964 123.404 120.200 0.401 0.000 2.289 261 E HA 0.410 4.761 4.350 0.003 0.000 0.278 261 E C -0.688 176.089 176.600 0.295 0.000 1.032 261 E CA -0.423 56.182 56.400 0.342 0.000 0.854 261 E CB 0.808 30.811 29.700 0.505 0.000 1.046 261 E HN 0.451 nan 8.360 nan 0.000 0.409 262 V N 1.643 121.692 119.914 0.225 0.000 3.156 262 V HA 0.603 4.724 4.120 0.003 0.000 0.311 262 V C -0.713 175.461 176.094 0.134 0.000 1.208 262 V CA -1.030 61.378 62.300 0.181 0.000 1.063 262 V CB 1.907 33.828 31.823 0.164 0.000 1.098 262 V HN 0.482 nan 8.190 nan 0.000 0.452 263 I N 1.900 122.528 120.570 0.096 0.000 2.418 263 I HA 0.505 4.676 4.170 0.003 0.000 0.287 263 I C -0.450 175.675 176.117 0.013 0.000 1.008 263 I CA -0.487 60.859 61.300 0.078 0.000 1.104 263 I CB 1.497 39.552 38.000 0.091 0.000 1.264 263 I HN 0.591 nan 8.210 nan 0.000 0.438 264 I N 6.457 127.040 120.570 0.022 0.000 2.342 264 I HA 0.151 4.322 4.170 0.003 0.000 0.291 264 I C 1.222 177.367 176.117 0.047 0.000 1.010 264 I CA -0.242 61.032 61.300 -0.042 0.000 1.308 264 I CB 1.720 39.676 38.000 -0.073 0.000 1.400 264 I HN 0.498 nan 8.210 nan 0.000 0.488 265 V N 3.047 122.958 119.914 -0.005 0.000 3.643 265 V HA 0.410 4.532 4.120 0.003 0.000 0.280 265 V C 0.532 176.653 176.094 0.046 0.000 1.351 265 V CA 0.144 62.477 62.300 0.055 0.000 1.073 265 V CB -0.107 31.720 31.823 0.008 0.000 0.863 265 V HN 0.874 nan 8.190 nan 0.000 0.436 266 R N -0.535 119.901 120.500 -0.105 0.000 2.664 266 R HA 0.645 4.986 4.340 0.003 0.000 0.260 266 R C -2.515 173.550 176.300 -0.391 0.000 1.062 266 R CA -0.356 55.601 56.100 -0.238 0.000 0.902 266 R CB 2.530 32.512 30.300 -0.531 0.000 1.258 266 R HN 0.059 nan 8.270 nan 0.000 0.465 267 V N 2.868 122.506 119.914 -0.460 0.000 2.623 267 V HA 0.456 4.577 4.120 0.003 0.000 0.304 267 V C -0.864 175.146 176.094 -0.139 0.000 1.054 267 V CA -0.725 61.361 62.300 -0.357 0.000 0.882 267 V CB 1.992 33.446 31.823 -0.614 0.000 1.002 267 V HN 0.753 nan 8.190 nan 0.000 0.424 268 E N 4.766 124.944 120.200 -0.036 0.000 2.238 268 E HA 0.587 4.938 4.350 0.003 0.000 0.267 268 E C -1.433 175.171 176.600 0.007 0.000 0.887 268 E CA -0.882 55.519 56.400 0.001 0.000 0.769 268 E CB 2.872 32.609 29.700 0.062 0.000 1.187 268 E HN 0.366 nan 8.360 nan 0.000 0.416 269 I N 3.030 123.608 120.570 0.013 0.000 2.390 269 I HA 0.171 4.343 4.170 0.003 0.000 0.283 269 I C -0.042 176.105 176.117 0.050 0.000 1.016 269 I CA -0.653 60.665 61.300 0.030 0.000 1.151 269 I CB 0.319 38.330 38.000 0.018 0.000 1.293 269 I HN 0.648 nan 8.210 nan 0.000 0.458 270 N N 5.073 123.818 118.700 0.074 0.000 2.727 270 N HA -0.195 4.546 4.740 0.003 0.000 0.251 270 N C 1.159 176.704 175.510 0.057 0.000 1.040 270 N CA 1.282 54.379 53.050 0.077 0.000 0.712 270 N CB -0.647 37.888 38.487 0.079 0.000 0.912 270 N HN 1.091 nan 8.380 nan 0.000 0.545 271 G N -0.934 107.900 108.800 0.057 0.000 2.257 271 G HA2 -0.399 3.562 3.960 0.003 0.000 0.267 271 G HA3 -0.399 3.562 3.960 0.003 0.000 0.267 271 G C 0.004 174.924 174.900 0.032 0.000 0.984 271 G CA 0.736 45.868 45.100 0.052 0.000 0.626 271 G HN 0.733 nan 8.290 nan 0.000 0.540 272 Q N 1.045 120.860 119.800 0.024 0.000 2.322 272 Q HA 0.452 4.794 4.340 0.003 0.000 0.256 272 Q C -0.322 175.676 176.000 -0.003 0.000 0.960 272 Q CA -0.620 55.188 55.803 0.009 0.000 0.934 272 Q CB 0.567 29.311 28.738 0.009 0.000 1.200 272 Q HN 0.309 nan 8.270 nan 0.000 0.435 273 D N 3.231 123.619 120.400 -0.020 0.000 2.488 273 D HA -0.078 4.563 4.640 0.003 0.000 0.238 273 D C 0.732 177.033 176.300 0.002 0.000 1.138 273 D CA 0.345 54.325 54.000 -0.032 0.000 0.873 273 D CB 0.842 41.608 40.800 -0.057 0.000 1.183 273 D HN 0.683 nan 8.370 nan 0.000 0.458 274 L N 2.698 123.943 121.223 0.037 0.000 2.551 274 L HA -0.007 4.334 4.340 0.003 0.000 0.228 274 L C 0.685 177.592 176.870 0.060 0.000 1.153 274 L CA 0.227 55.108 54.840 0.069 0.000 0.851 274 L CB -0.557 41.590 42.059 0.146 0.000 0.959 274 L HN 0.604 nan 8.230 nan 0.000 0.451 275 K N 1.043 121.471 120.400 0.048 0.000 4.856 275 K HA -0.189 4.133 4.320 0.003 0.000 0.306 275 K C -0.419 176.177 176.600 -0.007 0.000 0.895 275 K CA 0.639 56.933 56.287 0.012 0.000 0.963 275 K CB -0.941 31.557 32.500 -0.004 0.000 1.737 275 K HN 0.250 nan 8.250 nan 0.000 0.424 276 M N 1.060 120.640 119.600 -0.033 0.000 2.470 276 M HA 0.156 4.637 4.480 0.003 0.000 0.285 276 M C -1.037 175.128 176.300 -0.225 0.000 1.213 276 M CA -0.840 54.372 55.300 -0.147 0.000 0.901 276 M CB 1.819 34.277 32.600 -0.237 0.000 1.718 276 M HN 0.261 nan 8.290 nan 0.000 0.469 277 D N 2.269 122.550 120.400 -0.198 0.000 2.487 277 D HA -0.009 4.633 4.640 0.003 0.000 0.243 277 D C 1.259 177.384 176.300 -0.291 0.000 1.154 277 D CA 0.116 54.016 54.000 -0.167 0.000 0.876 277 D CB 0.942 41.674 40.800 -0.114 0.000 1.161 277 D HN 0.901 nan 8.370 nan 0.000 0.478 278 c N 3.884 122.369 118.600 -0.191 0.000 2.409 278 c HA -0.046 4.525 4.570 0.003 0.000 0.288 278 c C 2.039 176.079 174.090 -0.084 0.000 1.395 278 c CA 0.028 56.267 56.329 -0.151 0.000 1.792 278 c CB -0.699 41.860 42.510 0.082 0.000 1.847 278 c HN 0.603 nan 8.230 nan 0.000 0.534 279 K N 0.796 121.168 120.400 -0.046 0.000 2.211 279 K HA -0.079 4.242 4.320 0.003 0.000 0.203 279 K C 2.180 178.840 176.600 0.100 0.000 1.050 279 K CA 1.341 57.682 56.287 0.089 0.000 0.945 279 K CB -0.152 32.414 32.500 0.109 0.000 0.732 279 K HN 0.557 nan 8.250 nan 0.000 0.451 280 E N 0.291 120.436 120.200 -0.093 0.000 2.118 280 E HA -0.197 4.155 4.350 0.003 0.000 0.195 280 E C 1.801 178.397 176.600 -0.006 0.000 0.992 280 E CA 1.375 57.721 56.400 -0.091 0.000 0.804 280 E CB -0.283 29.274 29.700 -0.239 0.000 0.741 280 E HN 0.547 nan 8.360 nan 0.000 0.458 281 Y N 0.743 121.086 120.300 0.071 0.000 2.421 281 Y HA -0.050 4.501 4.550 0.003 0.000 0.292 281 Y C 1.419 177.343 175.900 0.040 0.000 1.136 281 Y CA 0.359 58.483 58.100 0.041 0.000 1.255 281 Y CB 0.148 38.617 38.460 0.016 0.000 0.991 281 Y HN 0.015 nan 8.280 nan 0.000 0.552 282 N N -0.780 118.043 118.700 0.205 0.000 2.338 282 N HA 0.006 4.748 4.740 0.003 0.000 0.251 282 N C -1.126 174.441 175.510 0.095 0.000 1.199 282 N CA -0.106 53.038 53.050 0.155 0.000 0.879 282 N CB 0.151 38.755 38.487 0.195 0.000 1.159 282 N HN 0.333 nan 8.380 nan 0.000 0.514 283 Y N 2.620 122.820 120.300 -0.167 0.000 2.367 283 Y HA 0.102 4.654 4.550 0.003 0.000 0.342 283 Y C 0.850 176.553 175.900 -0.328 0.000 0.979 283 Y CA -0.553 57.222 58.100 -0.542 0.000 1.161 283 Y CB 0.710 38.812 38.460 -0.596 0.000 1.155 283 Y HN 0.046 nan 8.280 nan 0.000 0.503 284 D N 4.753 124.705 120.400 -0.746 0.000 2.349 284 D HA 0.063 4.705 4.640 0.003 0.000 0.214 284 D C -0.588 175.706 176.300 -0.010 0.000 1.063 284 D CA 0.043 53.818 54.000 -0.375 0.000 0.847 284 D CB 0.342 41.018 40.800 -0.206 0.000 0.933 284 D HN 0.668 nan 8.370 nan 0.000 0.513 285 K N -1.720 118.650 120.400 -0.050 0.000 2.685 285 K HA 0.504 4.825 4.320 0.003 0.000 0.290 285 K C -1.702 174.893 176.600 -0.009 0.000 1.018 285 K CA -0.843 55.483 56.287 0.066 0.000 0.860 285 K CB 1.255 33.825 32.500 0.117 0.000 1.498 285 K HN -0.182 nan 8.250 nan 0.000 0.390 286 S N 1.018 116.745 115.700 0.045 0.000 2.532 286 S HA 0.710 5.181 4.470 0.003 0.000 0.299 286 S C -0.656 173.965 174.600 0.036 0.000 1.105 286 S CA -0.833 57.379 58.200 0.020 0.000 1.018 286 S CB 0.664 63.895 63.200 0.053 0.000 1.021 286 S HN 0.598 nan 8.310 nan 0.000 0.483 287 I N -0.916 119.654 120.570 0.000 0.000 3.074 287 I HA 0.787 4.958 4.170 0.003 0.000 0.310 287 I C -1.424 174.759 176.117 0.110 0.000 1.153 287 I CA -1.276 60.060 61.300 0.059 0.000 0.993 287 I CB 1.894 39.858 38.000 -0.060 0.000 1.237 287 I HN 0.268 nan 8.210 nan 0.000 0.443 288 V N 2.478 122.523 119.914 0.219 0.000 2.328 288 V HA 0.392 4.514 4.120 0.003 0.000 0.278 288 V C -1.015 175.224 176.094 0.243 0.000 1.021 288 V CA 0.058 62.500 62.300 0.237 0.000 0.838 288 V CB 0.901 32.896 31.823 0.287 0.000 0.999 288 V HN 0.731 nan 8.190 nan 0.000 0.447 289 D N 3.053 123.544 120.400 0.152 0.000 2.421 289 D HA 0.225 4.866 4.640 0.003 0.000 0.254 289 D C 1.128 177.474 176.300 0.077 0.000 1.238 289 D CA -0.086 53.981 54.000 0.112 0.000 0.919 289 D CB 1.917 42.756 40.800 0.065 0.000 1.152 289 D HN 0.466 nan 8.370 nan 0.000 0.552 290 S N 1.400 117.131 115.700 0.053 0.000 2.474 290 S HA -0.013 4.459 4.470 0.003 0.000 0.235 290 S C 1.845 176.457 174.600 0.021 0.000 0.997 290 S CA 0.694 58.910 58.200 0.026 0.000 0.949 290 S CB 0.026 63.205 63.200 -0.035 0.000 0.766 290 S HN 0.402 nan 8.310 nan 0.000 0.517 291 G N 0.375 109.173 108.800 -0.004 0.000 2.813 291 G HA2 0.229 4.191 3.960 0.003 0.000 0.209 291 G HA3 0.229 4.191 3.960 0.003 0.000 0.209 291 G C 0.260 175.144 174.900 -0.026 0.000 1.150 291 G CA 0.162 45.234 45.100 -0.046 0.000 0.785 291 G HN 0.486 nan 8.290 nan 0.000 0.535 292 T N 0.133 114.695 114.554 0.012 0.000 2.824 292 T HA 0.393 4.744 4.350 0.003 0.000 0.280 292 T C 1.306 176.030 174.700 0.039 0.000 0.995 292 T CA -0.356 61.754 62.100 0.017 0.000 1.009 292 T CB 1.961 70.835 68.868 0.010 0.000 0.955 292 T HN -0.032 nan 8.240 nan 0.000 0.452 293 T N 3.123 117.699 114.554 0.038 0.000 2.698 293 T HA 0.001 4.352 4.350 0.003 0.000 0.260 293 T C 1.091 175.819 174.700 0.047 0.000 1.044 293 T CA 0.817 62.950 62.100 0.055 0.000 1.149 293 T CB -0.110 68.785 68.868 0.046 0.000 0.864 293 T HN 0.419 nan 8.240 nan 0.000 0.419 294 N N 1.191 119.900 118.700 0.016 0.000 2.347 294 N HA 0.367 5.108 4.740 0.003 0.000 0.253 294 N C -0.717 174.788 175.510 -0.010 0.000 1.274 294 N CA -0.652 52.392 53.050 -0.009 0.000 0.941 294 N CB 0.197 38.656 38.487 -0.046 0.000 1.200 294 N HN 0.113 nan 8.380 nan 0.000 0.514 295 L N 0.742 121.947 121.223 -0.030 0.000 2.260 295 L HA 0.364 4.705 4.340 0.003 0.000 0.289 295 L C -0.398 176.449 176.870 -0.039 0.000 1.057 295 L CA -0.095 54.731 54.840 -0.024 0.000 0.811 295 L CB 0.061 42.100 42.059 -0.033 0.000 1.184 295 L HN 0.346 nan 8.230 nan 0.000 0.429 296 R N 5.945 126.423 120.500 -0.037 0.000 2.393 296 R HA 0.711 5.052 4.340 0.003 0.000 0.310 296 R C -1.228 175.056 176.300 -0.027 0.000 0.968 296 R CA -0.706 55.362 56.100 -0.054 0.000 0.867 296 R CB 1.409 31.661 30.300 -0.079 0.000 1.124 296 R HN 0.625 nan 8.270 nan 0.000 0.450 297 L N 3.577 124.807 121.223 0.011 0.000 2.354 297 L HA 0.530 4.872 4.340 0.003 0.000 0.269 297 L C -2.345 174.556 176.870 0.051 0.000 1.005 297 L CA -2.754 52.126 54.840 0.066 0.000 0.819 297 L CB 2.225 44.388 42.059 0.174 0.000 1.311 297 L HN 0.272 nan 8.230 nan 0.000 0.423 298 P HA -0.020 nan 4.420 nan 0.000 0.267 298 P C 0.253 177.623 177.300 0.116 0.000 1.200 298 P CA -0.042 63.078 63.100 0.035 0.000 0.772 298 P CB 0.673 32.415 31.700 0.070 0.000 0.855 299 K N 3.860 124.316 120.400 0.094 0.000 2.052 299 K HA -0.306 4.015 4.320 0.003 0.000 0.215 299 K C 1.805 178.520 176.600 0.191 0.000 1.053 299 K CA 2.191 58.563 56.287 0.143 0.000 0.934 299 K CB -0.228 32.334 32.500 0.103 0.000 0.717 299 K HN 0.263 nan 8.250 nan 0.000 0.450 300 K N 0.149 120.635 120.400 0.144 0.000 2.032 300 K HA -0.153 4.169 4.320 0.003 0.000 0.209 300 K C 1.906 178.579 176.600 0.120 0.000 1.048 300 K CA 1.840 58.193 56.287 0.110 0.000 0.927 300 K CB -0.012 32.531 32.500 0.071 0.000 0.712 300 K HN 0.087 nan 8.250 nan 0.000 0.441 301 V N 0.925 120.933 119.914 0.156 0.000 2.358 301 V HA -0.203 3.918 4.120 0.003 0.000 0.246 301 V C 2.047 178.242 176.094 0.168 0.000 1.047 301 V CA 1.749 64.159 62.300 0.184 0.000 1.035 301 V CB -0.650 31.324 31.823 0.251 0.000 0.658 301 V HN 0.334 nan 8.190 nan 0.000 0.452 302 F N 1.472 121.460 119.950 0.063 0.000 2.102 302 F HA -0.160 4.368 4.527 0.003 0.000 0.298 302 F C 2.476 178.314 175.800 0.063 0.000 1.105 302 F CA 1.887 59.923 58.000 0.060 0.000 1.239 302 F CB -0.177 38.856 39.000 0.056 0.000 0.991 302 F HN 0.108 nan 8.300 nan 0.000 0.474 303 E N 0.747 120.984 120.200 0.062 0.000 2.051 303 E HA -0.191 4.161 4.350 0.003 0.000 0.192 303 E C 2.453 178.977 176.600 -0.126 0.000 0.991 303 E CA 1.263 57.628 56.400 -0.058 0.000 0.799 303 E CB -1.075 28.663 29.700 0.064 0.000 0.748 303 E HN 0.499 nan 8.360 nan 0.000 0.449 304 A N 1.533 124.323 122.820 -0.050 0.000 1.902 304 A HA -0.090 4.231 4.320 0.003 0.000 0.217 304 A C 2.433 179.965 177.584 -0.087 0.000 1.181 304 A CA 2.190 54.199 52.037 -0.047 0.000 0.623 304 A CB -0.628 18.379 19.000 0.013 0.000 0.818 304 A HN 0.271 nan 8.150 nan 0.000 0.443 305 A N -0.525 122.234 122.820 -0.101 0.000 1.858 305 A HA -0.030 4.292 4.320 0.003 0.000 0.216 305 A C 2.231 179.709 177.584 -0.175 0.000 1.190 305 A CA 1.868 53.837 52.037 -0.113 0.000 0.617 305 A CB -1.075 17.868 19.000 -0.094 0.000 0.827 305 A HN 0.425 nan 8.150 nan 0.000 0.443 306 V N 0.528 120.243 119.914 -0.333 0.000 2.332 306 V HA -0.296 3.825 4.120 0.003 0.000 0.248 306 V C 2.565 178.401 176.094 -0.429 0.000 1.055 306 V CA 2.450 64.503 62.300 -0.411 0.000 1.038 306 V CB -0.718 30.750 31.823 -0.591 0.000 0.651 306 V HN 0.728 nan 8.190 nan 0.000 0.450 307 K N -0.096 120.118 120.400 -0.309 0.000 2.063 307 K HA -0.219 4.103 4.320 0.003 0.000 0.208 307 K C 2.465 178.949 176.600 -0.193 0.000 1.048 307 K CA 1.919 58.058 56.287 -0.247 0.000 0.928 307 K CB -0.323 32.083 32.500 -0.158 0.000 0.713 307 K HN 0.394 nan 8.250 nan 0.000 0.442 308 S N 0.365 115.984 115.700 -0.136 0.000 2.383 308 S HA -0.045 4.426 4.470 0.003 0.000 0.227 308 S C 1.889 176.460 174.600 -0.047 0.000 1.026 308 S CA 0.982 59.138 58.200 -0.074 0.000 0.981 308 S CB -0.209 62.967 63.200 -0.041 0.000 0.818 308 S HN 0.357 nan 8.310 nan 0.000 0.472 309 I N 0.956 121.495 120.570 -0.052 0.000 2.252 309 I HA -0.151 4.020 4.170 0.003 0.000 0.245 309 I C 2.547 178.690 176.117 0.044 0.000 1.102 309 I CA 1.093 62.442 61.300 0.082 0.000 1.385 309 I CB -0.273 37.855 38.000 0.215 0.000 1.064 309 I HN 0.246 nan 8.210 nan 0.000 0.414 310 K N 1.029 121.276 120.400 -0.255 0.000 2.026 310 K HA -0.159 4.163 4.320 0.003 0.000 0.208 310 K C 2.321 178.878 176.600 -0.071 0.000 1.048 310 K CA 1.566 57.698 56.287 -0.259 0.000 0.929 310 K CB -0.301 31.880 32.500 -0.532 0.000 0.713 310 K HN 0.293 nan 8.250 nan 0.000 0.439 311 A N 1.607 124.371 122.820 -0.092 0.000 1.892 311 A HA -0.201 4.121 4.320 0.003 0.000 0.218 311 A C 2.386 179.959 177.584 -0.020 0.000 1.188 311 A CA 2.151 54.157 52.037 -0.053 0.000 0.631 311 A CB -0.847 18.122 19.000 -0.053 0.000 0.822 311 A HN 0.373 nan 8.150 nan 0.000 0.447 312 A N -0.158 122.666 122.820 0.006 0.000 1.972 312 A HA -0.020 4.302 4.320 0.003 0.000 0.219 312 A C 2.164 179.746 177.584 -0.002 0.000 1.169 312 A CA 2.089 54.140 52.037 0.023 0.000 0.635 312 A CB -0.650 18.394 19.000 0.073 0.000 0.810 312 A HN 1.111 nan 8.150 nan 0.000 0.446 313 S N -0.340 115.366 115.700 0.009 0.000 2.575 313 S HA 0.103 4.575 4.470 0.003 0.000 0.237 313 S C 1.314 175.902 174.600 -0.020 0.000 0.975 313 S CA 0.594 58.753 58.200 -0.069 0.000 0.960 313 S CB -0.401 62.723 63.200 -0.127 0.000 0.822 313 S HN 0.760 nan 8.310 nan 0.000 0.472 314 S N 0.940 116.628 115.700 -0.020 0.000 2.488 314 S HA -0.166 4.306 4.470 0.003 0.000 0.246 314 S C 1.648 176.203 174.600 -0.074 0.000 0.992 314 S CA 1.528 59.706 58.200 -0.038 0.000 0.963 314 S CB -1.292 61.885 63.200 -0.039 0.000 0.754 314 S HN 0.560 nan 8.310 nan 0.000 0.519 315 T N 1.012 115.515 114.554 -0.085 0.000 3.025 315 T HA 0.047 4.399 4.350 0.003 0.000 0.270 315 T C 0.220 174.845 174.700 -0.126 0.000 1.126 315 T CA 0.724 62.769 62.100 -0.091 0.000 1.105 315 T CB -0.272 68.545 68.868 -0.084 0.000 0.884 315 T HN 0.663 nan 8.240 nan 0.000 0.522 316 E N 0.671 120.755 120.200 -0.193 0.000 2.292 316 E HA 0.365 4.717 4.350 0.003 0.000 0.272 316 E C -1.172 175.066 176.600 -0.604 0.000 0.881 316 E CA -0.950 55.227 56.400 -0.373 0.000 0.754 316 E CB 1.466 30.944 29.700 -0.370 0.000 1.201 316 E HN -0.033 nan 8.360 nan 0.000 0.425 317 K N 2.630 122.678 120.400 -0.586 0.000 2.274 317 K HA 0.476 4.797 4.320 0.003 0.000 0.262 317 K C -0.924 175.350 176.600 -0.544 0.000 0.961 317 K CA -0.402 55.636 56.287 -0.415 0.000 0.833 317 K CB 0.844 33.250 32.500 -0.157 0.000 1.102 317 K HN 0.343 nan 8.250 nan 0.000 0.436 318 F N 2.890 122.942 119.950 0.170 0.000 2.538 318 F HA 0.399 4.928 4.527 0.003 0.000 0.325 318 F C -1.549 174.354 175.800 0.170 0.000 1.066 318 F CA -2.266 55.750 58.000 0.026 0.000 0.946 318 F CB 0.900 39.729 39.000 -0.285 0.000 1.199 318 F HN 0.340 nan 8.300 nan 0.000 0.473 319 P HA 0.021 nan 4.420 nan 0.000 0.269 319 P C -0.036 177.472 177.300 0.348 0.000 1.209 319 P CA -0.052 63.191 63.100 0.238 0.000 0.776 319 P CB 1.028 32.814 31.700 0.144 0.000 0.876 320 D N 2.321 122.918 120.400 0.329 0.000 2.190 320 D HA -0.137 4.504 4.640 0.003 0.000 0.200 320 D C 2.111 178.597 176.300 0.310 0.000 0.992 320 D CA 1.845 56.072 54.000 0.378 0.000 0.854 320 D CB -0.626 40.319 40.800 0.241 0.000 0.936 320 D HN 0.644 nan 8.370 nan 0.000 0.462 321 G N 0.244 109.175 108.800 0.219 0.000 2.450 321 G HA2 -0.284 3.677 3.960 0.003 0.000 0.220 321 G HA3 -0.284 3.677 3.960 0.003 0.000 0.220 321 G C 1.412 176.406 174.900 0.156 0.000 1.130 321 G CA 0.360 45.560 45.100 0.166 0.000 0.760 321 G HN 0.269 nan 8.290 nan 0.000 0.557 322 F N 0.440 120.375 119.950 -0.025 0.000 2.084 322 F HA 0.033 4.562 4.527 0.003 0.000 0.296 322 F C 2.210 177.895 175.800 -0.192 0.000 1.111 322 F CA 0.966 58.843 58.000 -0.206 0.000 1.224 322 F CB -0.447 38.264 39.000 -0.482 0.000 0.991 322 F HN 0.214 nan 8.300 nan 0.000 0.471 323 W N 0.606 121.799 121.300 -0.178 0.000 2.525 323 W HA -0.016 4.646 4.660 0.003 0.000 0.259 323 W C 1.680 178.263 176.519 0.106 0.000 1.253 323 W CA 0.427 57.586 57.345 -0.309 0.000 1.262 323 W CB -0.488 28.897 29.460 -0.124 0.000 1.122 323 W HN 0.023 nan 8.180 nan 0.000 0.607 324 L N 0.224 121.609 121.223 0.269 0.000 2.592 324 L HA 0.306 4.648 4.340 0.003 0.000 0.227 324 L C 1.901 178.866 176.870 0.158 0.000 1.127 324 L CA 0.539 55.531 54.840 0.253 0.000 0.884 324 L CB -0.765 41.407 42.059 0.189 0.000 1.065 324 L HN 0.204 nan 8.230 nan 0.000 0.457 325 G N 0.733 109.597 108.800 0.107 0.000 2.168 325 G HA2 -0.315 3.647 3.960 0.003 0.000 0.257 325 G HA3 -0.315 3.647 3.960 0.003 0.000 0.257 325 G C 0.628 175.562 174.900 0.057 0.000 0.997 325 G CA 0.657 45.796 45.100 0.065 0.000 0.708 325 G HN 0.539 nan 8.290 nan 0.000 0.520 326 E N -0.808 119.432 120.200 0.068 0.000 2.474 326 E HA 0.198 4.550 4.350 0.003 0.000 0.195 326 E C 0.876 177.518 176.600 0.070 0.000 1.039 326 E CA 0.312 56.751 56.400 0.065 0.000 0.881 326 E CB 0.449 30.192 29.700 0.070 0.000 0.970 326 E HN 0.631 nan 8.360 nan 0.000 0.486 327 Q N 0.685 120.538 119.800 0.088 0.000 2.379 327 Q HA 0.366 4.708 4.340 0.003 0.000 0.278 327 Q C -1.440 174.645 176.000 0.142 0.000 1.068 327 Q CA -0.604 55.257 55.803 0.097 0.000 0.816 327 Q CB 1.560 30.359 28.738 0.101 0.000 1.387 327 Q HN 0.049 nan 8.270 nan 0.000 0.413 328 L N 1.996 123.268 121.223 0.081 0.000 2.399 328 L HA 0.600 4.941 4.340 0.003 0.000 0.266 328 L C -0.279 176.567 176.870 -0.041 0.000 1.114 328 L CA -0.808 54.071 54.840 0.065 0.000 0.804 328 L CB 1.559 43.620 42.059 0.004 0.000 1.146 328 L HN 0.423 nan 8.230 nan 0.000 0.451 329 V N 2.122 121.952 119.914 -0.140 0.000 2.495 329 V HA 0.533 4.655 4.120 0.003 0.000 0.298 329 V C -0.698 175.101 176.094 -0.492 0.000 1.031 329 V CA -0.287 61.705 62.300 -0.514 0.000 0.871 329 V CB 1.470 32.651 31.823 -1.070 0.000 0.988 329 V HN 0.910 nan 8.190 nan 0.000 0.432 330 c N 6.077 124.314 118.600 -0.605 0.000 2.707 330 c HA 0.761 5.333 4.570 0.003 0.000 0.313 330 c C -0.835 172.931 174.090 -0.540 0.000 1.209 330 c CA -1.019 55.077 56.329 -0.388 0.000 1.635 330 c CB 1.612 44.006 42.510 -0.193 0.000 2.206 330 c HN 0.922 nan 8.230 nan 0.000 0.485 331 W N 0.447 121.753 121.300 0.009 0.000 3.029 331 W HA 0.429 5.090 4.660 0.002 0.000 0.339 331 W C -0.300 176.215 176.519 -0.007 0.000 1.198 331 W CA -0.472 56.870 57.345 -0.003 0.000 1.148 331 W CB 1.210 30.658 29.460 -0.020 0.000 1.451 331 W HN 0.706 nan 8.180 nan 0.000 0.564 332 Q N 1.474 121.412 119.800 0.230 0.000 2.330 332 Q HA 0.327 4.668 4.340 0.003 0.000 0.279 332 Q C 0.368 176.442 176.000 0.124 0.000 1.024 332 Q CA 0.089 55.967 55.803 0.126 0.000 0.900 332 Q CB 0.937 29.731 28.738 0.093 0.000 1.221 332 Q HN 0.446 nan 8.270 nan 0.000 0.396 333 A N 3.197 126.067 122.820 0.084 0.000 2.591 333 A HA 0.258 4.579 4.320 0.003 0.000 0.244 333 A C 1.218 178.847 177.584 0.075 0.000 1.031 333 A CA 0.900 52.982 52.037 0.075 0.000 0.767 333 A CB -0.919 18.110 19.000 0.048 0.000 0.942 333 A HN 1.382 nan 8.150 nan 0.000 0.514 334 G N 1.721 110.575 108.800 0.089 0.000 2.179 334 G HA2 -0.236 3.726 3.960 0.003 0.000 0.260 334 G HA3 -0.236 3.726 3.960 0.003 0.000 0.260 334 G C 0.765 175.694 174.900 0.049 0.000 0.977 334 G CA 1.274 46.423 45.100 0.082 0.000 0.641 334 G HN 2.243 nan 8.290 nan 0.000 0.533 335 T N -1.739 112.826 114.554 0.018 0.000 3.174 335 T HA 0.440 4.791 4.350 0.003 0.000 0.269 335 T C 0.756 175.286 174.700 -0.283 0.000 1.017 335 T CA 0.819 62.883 62.100 -0.059 0.000 0.899 335 T CB 0.371 69.240 68.868 0.002 0.000 1.077 335 T HN 0.353 nan 8.240 nan 0.000 0.552 336 T N 6.008 120.305 114.554 -0.428 0.000 2.871 336 T HA 0.160 4.512 4.350 0.003 0.000 0.296 336 T C -2.059 171.966 174.700 -1.125 0.000 0.998 336 T CA -0.531 60.912 62.100 -1.096 0.000 1.162 336 T CB 0.671 68.686 68.868 -1.423 0.000 0.947 336 T HN 0.253 nan 8.240 nan 0.000 0.536 337 P HA 0.104 nan 4.420 nan 0.000 0.226 337 P C 0.280 177.399 177.300 -0.302 0.000 1.783 337 P CA -0.360 62.403 63.100 -0.563 0.000 0.980 337 P CB -0.351 31.071 31.700 -0.463 0.000 1.967 338 W N 1.314 122.522 121.300 -0.153 0.000 2.308 338 W HA -0.203 4.459 4.660 0.003 0.000 0.301 338 W C 1.918 178.467 176.519 0.050 0.000 1.220 338 W CA 0.952 58.274 57.345 -0.038 0.000 1.240 338 W CB -1.548 27.865 29.460 -0.079 0.000 1.142 338 W HN 0.269 nan 8.180 nan 0.000 0.521 339 N N 0.682 119.490 118.700 0.180 0.000 2.364 339 N HA -0.131 4.610 4.740 0.003 0.000 0.183 339 N C 1.645 177.162 175.510 0.012 0.000 1.022 339 N CA 1.343 54.422 53.050 0.049 0.000 0.883 339 N CB -0.455 37.973 38.487 -0.099 0.000 0.965 339 N HN 0.318 nan 8.380 nan 0.000 0.438 340 I N -2.550 117.995 120.570 -0.041 0.000 3.251 340 I HA 0.106 4.278 4.170 0.003 0.000 0.277 340 I C -0.459 175.531 176.117 -0.213 0.000 1.268 340 I CA 0.286 61.486 61.300 -0.168 0.000 1.449 340 I CB -0.077 37.752 38.000 -0.286 0.000 1.083 340 I HN -0.204 nan 8.210 nan 0.000 0.464 341 F N 3.917 123.955 119.950 0.146 0.000 2.404 341 F HA 0.560 5.089 4.527 0.003 0.000 0.339 341 F C -2.037 173.914 175.800 0.251 0.000 1.105 341 F CA -2.783 55.370 58.000 0.255 0.000 1.087 341 F CB 0.695 39.854 39.000 0.264 0.000 1.143 341 F HN -0.139 nan 8.300 nan 0.000 0.491 342 P HA 0.211 nan 4.420 nan 0.000 0.276 342 P C -0.911 176.623 177.300 0.390 0.000 1.252 342 P CA -0.311 62.985 63.100 0.326 0.000 0.802 342 P CB 1.641 33.484 31.700 0.238 0.000 1.035 343 V N -0.589 119.481 119.914 0.260 0.000 2.567 343 V HA 0.477 4.599 4.120 0.003 0.000 0.289 343 V C 0.170 176.378 176.094 0.190 0.000 1.049 343 V CA -0.652 61.796 62.300 0.247 0.000 0.969 343 V CB 0.426 32.346 31.823 0.161 0.000 0.995 343 V HN 0.283 nan 8.190 nan 0.000 0.471 344 I N 3.688 124.368 120.570 0.185 0.000 2.354 344 I HA 0.424 4.596 4.170 0.003 0.000 0.292 344 I C 0.201 176.327 176.117 0.015 0.000 0.989 344 I CA -0.022 61.318 61.300 0.066 0.000 1.188 344 I CB 1.806 39.807 38.000 0.002 0.000 1.342 344 I HN 0.699 nan 8.210 nan 0.000 0.457 345 S N 7.344 123.023 115.700 -0.034 0.000 2.437 345 S HA 0.591 5.062 4.470 0.003 0.000 0.305 345 S C -0.362 174.132 174.600 -0.175 0.000 1.109 345 S CA -0.615 57.502 58.200 -0.138 0.000 1.099 345 S CB 1.014 64.131 63.200 -0.140 0.000 1.004 345 S HN 0.355 nan 8.310 nan 0.000 0.475 346 L N 3.923 124.964 121.223 -0.303 0.000 2.298 346 L HA 0.471 4.812 4.340 0.003 0.000 0.284 346 L C -1.283 175.305 176.870 -0.469 0.000 1.013 346 L CA -0.763 53.888 54.840 -0.314 0.000 0.824 346 L CB 0.604 42.472 42.059 -0.318 0.000 1.221 346 L HN 0.608 nan 8.230 nan 0.000 0.418 347 Y N 4.027 124.043 120.300 -0.473 0.000 2.341 347 Y HA 0.456 5.007 4.550 0.003 0.000 0.340 347 Y C 0.145 175.723 175.900 -0.537 0.000 0.997 347 Y CA -0.342 57.439 58.100 -0.532 0.000 1.149 347 Y CB 1.075 39.265 38.460 -0.450 0.000 1.171 347 Y HN 0.372 nan 8.280 nan 0.000 0.494 348 L N 4.486 125.291 121.223 -0.697 0.000 2.325 348 L HA 0.457 4.798 4.340 0.003 0.000 0.278 348 L C 0.201 176.789 176.870 -0.469 0.000 1.023 348 L CA -1.013 53.430 54.840 -0.662 0.000 0.811 348 L CB 1.586 43.040 42.059 -1.008 0.000 1.249 348 L HN 0.629 nan 8.230 nan 0.000 0.431 349 M N 1.784 121.283 119.600 -0.169 0.000 2.260 349 M HA 0.153 4.635 4.480 0.003 0.000 0.348 349 M C 0.516 176.886 176.300 0.118 0.000 1.342 349 M CA 0.384 55.683 55.300 -0.002 0.000 1.040 349 M CB 0.630 33.262 32.600 0.053 0.000 1.810 349 M HN 0.716 nan 8.290 nan 0.000 0.453 350 G N 3.087 112.011 108.800 0.207 0.000 2.532 350 G HA2 0.213 4.175 3.960 0.003 0.000 0.291 350 G HA3 0.213 4.175 3.960 0.003 0.000 0.291 350 G C 0.141 175.206 174.900 0.276 0.000 1.349 350 G CA -0.428 44.892 45.100 0.366 0.000 1.038 350 G HN 0.843 nan 8.290 nan 0.000 0.518 351 E N -1.392 118.975 120.200 0.277 0.000 2.435 351 E HA 0.044 4.395 4.350 0.003 0.000 0.195 351 E C 0.265 176.949 176.600 0.141 0.000 1.029 351 E CA 0.282 56.793 56.400 0.186 0.000 0.865 351 E CB 0.503 30.298 29.700 0.157 0.000 0.833 351 E HN 0.046 nan 8.360 nan 0.000 0.510 352 V N 1.487 121.495 119.914 0.156 0.000 2.628 352 V HA 0.117 4.239 4.120 0.003 0.000 0.306 352 V C 0.243 176.404 176.094 0.112 0.000 1.045 352 V CA -0.749 61.623 62.300 0.120 0.000 0.905 352 V CB 1.954 33.849 31.823 0.121 0.000 0.997 352 V HN -0.018 nan 8.190 nan 0.000 0.436 353 T N 4.842 119.447 114.554 0.085 0.000 2.891 353 T HA -0.015 4.336 4.350 0.003 0.000 0.296 353 T C 0.739 175.486 174.700 0.078 0.000 1.025 353 T CA 0.479 62.623 62.100 0.073 0.000 1.149 353 T CB -0.008 68.893 68.868 0.055 0.000 1.007 353 T HN 0.795 nan 8.240 nan 0.000 0.528 354 Q N -0.360 119.484 119.800 0.074 0.000 2.406 354 Q HA -0.199 4.143 4.340 0.003 0.000 0.236 354 Q C 0.061 176.119 176.000 0.096 0.000 0.799 354 Q CA 1.335 57.181 55.803 0.072 0.000 1.286 354 Q CB -1.131 27.642 28.738 0.057 0.000 1.615 354 Q HN 0.794 nan 8.270 nan 0.000 0.621 355 Q N 0.053 119.927 119.800 0.124 0.000 2.266 355 Q HA 0.655 4.996 4.340 0.003 0.000 0.261 355 Q C 0.150 176.263 176.000 0.189 0.000 0.985 355 Q CA 0.049 55.952 55.803 0.167 0.000 0.873 355 Q CB 2.079 30.934 28.738 0.195 0.000 1.306 355 Q HN 0.301 nan 8.270 nan 0.000 0.447 356 S N 0.563 116.397 115.700 0.224 0.000 2.656 356 S HA 0.807 5.278 4.470 0.003 0.000 0.273 356 S C -1.145 173.592 174.600 0.228 0.000 1.168 356 S CA -0.866 57.437 58.200 0.172 0.000 0.817 356 S CB 1.117 64.365 63.200 0.080 0.000 1.146 356 S HN 0.555 nan 8.310 nan 0.000 0.475 357 F N -1.031 118.883 119.950 -0.060 0.000 2.629 357 F HA 0.914 5.443 4.527 0.003 0.000 0.316 357 F C -0.641 174.885 175.800 -0.456 0.000 1.081 357 F CA -1.220 56.598 58.000 -0.304 0.000 0.954 357 F CB 1.462 40.065 39.000 -0.662 0.000 1.337 357 F HN 0.978 nan 8.300 nan 0.000 0.474 358 R N 2.225 122.429 120.500 -0.494 0.000 2.750 358 R HA 0.845 5.186 4.340 0.003 0.000 0.281 358 R C -1.523 174.498 176.300 -0.465 0.000 0.972 358 R CA -0.952 54.640 56.100 -0.847 0.000 0.912 358 R CB 2.458 31.809 30.300 -1.582 0.000 1.187 358 R HN 0.987 nan 8.270 nan 0.000 0.464 359 I N -0.680 119.584 120.570 -0.510 0.000 2.441 359 I HA 0.490 4.662 4.170 0.003 0.000 0.295 359 I C -0.905 175.099 176.117 -0.189 0.000 0.994 359 I CA -0.804 60.276 61.300 -0.367 0.000 1.144 359 I CB 2.440 39.977 38.000 -0.772 0.000 1.314 359 I HN 0.494 nan 8.210 nan 0.000 0.445 360 T N 6.876 121.475 114.554 0.075 0.000 2.795 360 T HA 0.560 4.911 4.350 0.003 0.000 0.282 360 T C -0.058 174.788 174.700 0.244 0.000 0.980 360 T CA -0.360 61.800 62.100 0.101 0.000 1.012 360 T CB 1.259 70.180 68.868 0.087 0.000 0.936 360 T HN 0.331 nan 8.240 nan 0.000 0.457 361 I N 4.342 125.027 120.570 0.192 0.000 2.339 361 I HA 0.393 4.565 4.170 0.003 0.000 0.290 361 I C 0.158 176.427 176.117 0.253 0.000 0.994 361 I CA -0.805 60.644 61.300 0.247 0.000 1.191 361 I CB 0.865 39.020 38.000 0.257 0.000 1.343 361 I HN 0.470 nan 8.210 nan 0.000 0.458 362 L N 7.446 128.753 121.223 0.140 0.000 2.416 362 L HA 0.408 4.749 4.340 0.003 0.000 0.262 362 L C -1.052 175.704 176.870 -0.189 0.000 1.093 362 L CA -1.559 53.306 54.840 0.042 0.000 0.801 362 L CB 1.003 43.022 42.059 -0.067 0.000 1.191 362 L HN 0.302 nan 8.230 nan 0.000 0.459 363 P HA -0.155 nan 4.420 nan 0.000 0.222 363 P C 0.885 177.873 177.300 -0.520 0.000 1.147 363 P CA 1.072 63.569 63.100 -1.004 0.000 0.790 363 P CB 0.322 31.771 31.700 -0.418 0.000 0.780 364 Q N -0.392 119.118 119.800 -0.484 0.000 2.364 364 Q HA -0.121 4.220 4.340 0.003 0.000 0.209 364 Q C 2.321 178.187 176.000 -0.224 0.000 0.977 364 Q CA 1.394 56.853 55.803 -0.573 0.000 0.885 364 Q CB -0.393 27.878 28.738 -0.777 0.000 0.941 364 Q HN 0.454 nan 8.270 nan 0.000 0.464 365 Q N -1.582 118.115 119.800 -0.172 0.000 2.287 365 Q HA -0.032 4.309 4.340 0.003 0.000 0.201 365 Q C 1.180 177.222 176.000 0.069 0.000 0.946 365 Q CA 0.726 56.521 55.803 -0.012 0.000 0.868 365 Q CB 0.191 28.965 28.738 0.059 0.000 0.967 365 Q HN 0.644 nan 8.270 nan 0.000 0.516 366 Y N -1.062 119.266 120.300 0.047 0.000 2.529 366 Y HA 0.328 4.879 4.550 0.002 0.000 0.290 366 Y C 0.160 176.080 175.900 0.033 0.000 1.177 366 Y CA -0.020 58.087 58.100 0.013 0.000 1.305 366 Y CB -0.002 38.456 38.460 -0.004 0.000 1.047 366 Y HN -0.145 nan 8.280 nan 0.000 0.522 367 L N 3.163 124.389 121.223 0.004 0.000 2.313 367 L HA 0.401 4.743 4.340 0.003 0.000 0.273 367 L C 0.012 177.033 176.870 0.251 0.000 1.028 367 L CA -0.582 54.307 54.840 0.082 0.000 0.871 367 L CB 0.939 42.853 42.059 -0.242 0.000 1.242 367 L HN 0.113 nan 8.230 nan 0.000 0.434 368 R N 4.547 125.207 120.500 0.266 0.000 2.316 368 R HA 0.269 4.611 4.340 0.003 0.000 0.314 368 R C -2.385 174.100 176.300 0.308 0.000 1.069 368 R CA -1.284 54.966 56.100 0.250 0.000 0.959 368 R CB 0.788 31.177 30.300 0.149 0.000 0.987 368 R HN 0.187 nan 8.270 nan 0.000 0.446 369 P HA 0.010 nan 4.420 nan 0.000 0.271 369 P C -1.171 176.105 177.300 -0.040 0.000 1.216 369 P CA -0.196 62.906 63.100 0.003 0.000 0.771 369 P CB 1.034 32.754 31.700 0.034 0.000 0.864 370 V N 3.935 123.774 119.914 -0.125 0.000 2.304 370 V HA 0.183 4.305 4.120 0.003 0.000 0.278 370 V C 0.171 176.209 176.094 -0.094 0.000 1.018 370 V CA -0.566 61.691 62.300 -0.071 0.000 0.814 370 V CB 0.802 32.598 31.823 -0.045 0.000 1.021 370 V HN 0.429 nan 8.190 nan 0.000 0.440 371 E N 3.294 123.454 120.200 -0.067 0.000 2.344 371 E HA 0.454 4.806 4.350 0.003 0.000 0.270 371 E C -0.374 176.194 176.600 -0.052 0.000 1.021 371 E CA 0.226 56.589 56.400 -0.061 0.000 0.887 371 E CB 0.595 30.269 29.700 -0.043 0.000 0.997 371 E HN 0.641 nan 8.360 nan 0.000 0.429 372 D N 2.267 122.636 120.400 -0.052 0.000 2.688 372 D HA 0.073 4.715 4.640 0.003 0.000 0.210 372 D C 0.313 176.591 176.300 -0.037 0.000 1.333 372 D CA -0.438 53.537 54.000 -0.043 0.000 0.920 372 D CB 1.113 41.886 40.800 -0.044 0.000 1.554 372 D HN 0.156 nan 8.370 nan 0.000 0.579 373 V N 3.139 123.035 119.914 -0.030 0.000 2.392 373 V HA -0.224 3.898 4.120 0.003 0.000 0.249 373 V C 2.521 178.601 176.094 -0.023 0.000 1.059 373 V CA 2.424 64.710 62.300 -0.024 0.000 1.051 373 V CB -0.738 31.073 31.823 -0.020 0.000 0.658 373 V HN 0.704 nan 8.190 nan 0.000 0.455 374 A N 0.465 123.270 122.820 -0.024 0.000 2.019 374 A HA -0.172 4.150 4.320 0.003 0.000 0.219 374 A C 2.217 179.786 177.584 -0.025 0.000 1.164 374 A CA 2.149 54.173 52.037 -0.022 0.000 0.644 374 A CB -0.612 18.375 19.000 -0.021 0.000 0.805 374 A HN 0.656 nan 8.150 nan 0.000 0.449 375 T N -2.716 111.819 114.554 -0.031 0.000 3.134 375 T HA 0.145 4.497 4.350 0.003 0.000 0.260 375 T C 1.255 175.934 174.700 -0.035 0.000 1.027 375 T CA 0.707 62.785 62.100 -0.036 0.000 0.913 375 T CB -0.338 68.501 68.868 -0.049 0.000 1.046 375 T HN 0.498 nan 8.240 nan 0.000 0.553 376 S N 1.774 117.457 115.700 -0.028 0.000 2.537 376 S HA -0.211 4.261 4.470 0.003 0.000 0.240 376 S C 1.935 176.528 174.600 -0.012 0.000 0.981 376 S CA 0.686 58.872 58.200 -0.023 0.000 0.948 376 S CB -0.660 62.528 63.200 -0.019 0.000 0.759 376 S HN 0.865 nan 8.310 nan 0.000 0.531 377 Q N 0.384 120.178 119.800 -0.009 0.000 2.369 377 Q HA 0.120 4.462 4.340 0.003 0.000 0.206 377 Q C -0.215 175.791 176.000 0.010 0.000 0.963 377 Q CA 0.789 56.592 55.803 0.001 0.000 0.894 377 Q CB -0.160 28.578 28.738 -0.000 0.000 0.965 377 Q HN 0.418 nan 8.270 nan 0.000 0.475 378 D N 0.066 120.467 120.400 0.001 0.000 2.553 378 D HA 0.351 4.992 4.640 0.003 0.000 0.249 378 D C -1.211 175.088 176.300 -0.003 0.000 1.062 378 D CA -0.661 53.349 54.000 0.017 0.000 1.085 378 D CB 1.298 42.099 40.800 0.002 0.000 1.350 378 D HN -0.048 nan 8.370 nan 0.000 0.575 379 D N 0.192 120.610 120.400 0.030 0.000 2.381 379 D HA 0.360 5.002 4.640 0.003 0.000 0.235 379 D C -0.696 175.513 176.300 -0.152 0.000 1.068 379 D CA -0.105 53.855 54.000 -0.065 0.000 0.832 379 D CB 0.930 41.789 40.800 0.097 0.000 1.101 379 D HN 0.157 nan 8.370 nan 0.000 0.515 380 c N 2.819 121.193 118.600 -0.378 0.000 2.435 380 c HA 0.670 5.242 4.570 0.003 0.000 0.333 380 c C -0.624 173.155 174.090 -0.518 0.000 1.202 380 c CA -0.686 55.465 56.329 -0.296 0.000 1.830 380 c CB -0.023 42.391 42.510 -0.161 0.000 2.326 380 c HN 0.519 nan 8.230 nan 0.000 0.507 381 Y N 0.074 120.392 120.300 0.031 0.000 2.609 381 Y HA 0.604 5.156 4.550 0.003 0.000 0.342 381 Y C -0.007 175.971 175.900 0.130 0.000 1.058 381 Y CA -1.053 57.101 58.100 0.089 0.000 1.055 381 Y CB 1.202 39.739 38.460 0.128 0.000 1.292 381 Y HN 0.451 nan 8.280 nan 0.000 0.476 382 K N 0.835 121.427 120.400 0.320 0.000 2.318 382 K HA 0.415 4.737 4.320 0.003 0.000 0.249 382 K C -1.562 175.183 176.600 0.242 0.000 0.942 382 K CA -0.930 55.503 56.287 0.244 0.000 0.808 382 K CB 1.772 34.352 32.500 0.132 0.000 1.189 382 K HN 0.514 nan 8.250 nan 0.000 0.428 383 F N 2.140 121.986 119.950 -0.173 0.000 2.502 383 F HA 0.166 4.695 4.527 0.003 0.000 0.371 383 F C 0.472 176.242 175.800 -0.049 0.000 1.083 383 F CA -0.534 57.296 58.000 -0.283 0.000 1.174 383 F CB 0.549 39.041 39.000 -0.845 0.000 1.096 383 F HN 0.617 nan 8.300 nan 0.000 0.545 384 A N 7.839 130.531 122.820 -0.212 0.000 2.532 384 A HA 0.391 4.712 4.320 0.003 0.000 0.273 384 A C 0.122 177.513 177.584 -0.322 0.000 1.342 384 A CA -0.183 51.748 52.037 -0.177 0.000 0.929 384 A CB -1.075 17.921 19.000 -0.007 0.000 1.051 384 A HN 0.611 nan 8.150 nan 0.000 0.521 385 I N 1.181 121.321 120.570 -0.716 0.000 2.436 385 I HA 0.384 4.556 4.170 0.003 0.000 0.289 385 I C -0.099 175.945 176.117 -0.121 0.000 1.010 385 I CA -0.338 60.678 61.300 -0.474 0.000 1.098 385 I CB 2.250 39.828 38.000 -0.702 0.000 1.266 385 I HN 0.306 nan 8.210 nan 0.000 0.434 386 S N 4.330 120.004 115.700 -0.044 0.000 2.651 386 S HA 0.471 4.942 4.470 0.003 0.000 0.279 386 S C -0.896 173.379 174.600 -0.541 0.000 1.148 386 S CA -0.916 57.129 58.200 -0.258 0.000 0.837 386 S CB 1.992 65.080 63.200 -0.186 0.000 1.138 386 S HN 0.641 nan 8.310 nan 0.000 0.478 387 Q N 0.444 119.680 119.800 -0.940 0.000 2.340 387 Q HA 0.579 4.921 4.340 0.003 0.000 0.249 387 Q C -0.649 175.171 176.000 -0.300 0.000 0.957 387 Q CA -0.204 55.190 55.803 -0.682 0.000 0.882 387 Q CB 0.985 29.298 28.738 -0.709 0.000 1.235 387 Q HN 0.766 nan 8.270 nan 0.000 0.439 388 S N 0.762 116.348 115.700 -0.191 0.000 2.569 388 S HA 0.441 4.913 4.470 0.003 0.000 0.280 388 S C -0.462 174.053 174.600 -0.142 0.000 1.111 388 S CA -0.169 57.942 58.200 -0.149 0.000 0.887 388 S CB 1.642 64.758 63.200 -0.139 0.000 1.095 388 S HN 0.717 nan 8.310 nan 0.000 0.476 389 S N 0.655 116.266 115.700 -0.149 0.000 2.730 389 S HA 0.168 4.639 4.470 0.003 0.000 0.244 389 S C 0.641 175.094 174.600 -0.244 0.000 1.022 389 S CA 0.385 58.485 58.200 -0.167 0.000 1.014 389 S CB -0.113 63.030 63.200 -0.095 0.000 0.963 389 S HN 0.900 nan 8.310 nan 0.000 0.540 390 T N -1.932 112.475 114.554 -0.245 0.000 3.200 390 T HA 0.626 4.978 4.350 0.003 0.000 0.284 390 T C 0.908 175.423 174.700 -0.308 0.000 1.009 390 T CA 0.107 62.049 62.100 -0.263 0.000 0.907 390 T CB 0.130 68.877 68.868 -0.202 0.000 1.120 390 T HN 1.336 nan 8.240 nan 0.000 0.534 391 G N 1.046 109.643 108.800 -0.338 0.000 2.631 391 G HA2 -0.011 3.951 3.960 0.003 0.000 0.504 391 G HA3 -0.011 3.951 3.960 0.003 0.000 0.504 391 G C -0.519 174.279 174.900 -0.170 0.000 1.306 391 G CA -0.654 44.281 45.100 -0.275 0.000 0.897 391 G HN 0.442 nan 8.290 nan 0.000 0.520 392 T N 0.159 114.650 114.554 -0.105 0.000 2.884 392 T HA 0.498 4.850 4.350 0.003 0.000 0.298 392 T C 0.292 174.946 174.700 -0.077 0.000 0.998 392 T CA 0.112 62.176 62.100 -0.060 0.000 1.124 392 T CB 1.314 70.175 68.868 -0.011 0.000 0.931 392 T HN 1.121 nan 8.240 nan 0.000 0.531 393 V N 5.247 125.123 119.914 -0.063 0.000 2.409 393 V HA 0.321 4.442 4.120 0.003 0.000 0.290 393 V C -0.054 176.031 176.094 -0.014 0.000 1.017 393 V CA -0.680 61.588 62.300 -0.053 0.000 0.841 393 V CB 1.375 33.157 31.823 -0.069 0.000 1.003 393 V HN 0.902 nan 8.190 nan 0.000 0.426 394 M N 4.582 124.191 119.600 0.016 0.000 2.435 394 M HA 0.381 4.863 4.480 0.003 0.000 0.344 394 M C 1.007 177.348 176.300 0.068 0.000 1.329 394 M CA 0.120 55.444 55.300 0.040 0.000 1.320 394 M CB 0.611 33.245 32.600 0.056 0.000 1.309 394 M HN 0.793 nan 8.290 nan 0.000 0.451 395 G N 1.043 109.876 108.800 0.055 0.000 2.516 395 G HA2 0.431 4.392 3.960 0.003 0.000 0.276 395 G HA3 0.431 4.392 3.960 0.003 0.000 0.276 395 G C 0.910 175.867 174.900 0.096 0.000 1.390 395 G CA 0.009 45.149 45.100 0.067 0.000 1.050 395 G HN 0.744 nan 8.290 nan 0.000 0.519 396 A N -1.093 121.790 122.820 0.105 0.000 1.948 396 A HA -0.073 4.248 4.320 0.003 0.000 0.220 396 A C 2.586 180.260 177.584 0.150 0.000 1.177 396 A CA 3.036 55.155 52.037 0.137 0.000 0.636 396 A CB -0.990 18.146 19.000 0.227 0.000 0.815 396 A HN 1.358 nan 8.150 nan 0.000 0.449 397 V N -2.374 117.622 119.914 0.137 0.000 2.594 397 V HA -0.164 3.958 4.120 0.003 0.000 0.253 397 V C 2.006 178.196 176.094 0.160 0.000 1.069 397 V CA 1.668 64.051 62.300 0.138 0.000 1.082 397 V CB -0.827 31.065 31.823 0.116 0.000 0.680 397 V HN 0.419 nan 8.190 nan 0.000 0.469 398 I N -0.281 120.388 120.570 0.164 0.000 2.480 398 I HA 0.012 4.184 4.170 0.003 0.000 0.251 398 I C 2.571 178.888 176.117 0.333 0.000 1.124 398 I CA 1.546 62.975 61.300 0.216 0.000 1.444 398 I CB -0.822 37.259 38.000 0.136 0.000 1.098 398 I HN 0.325 nan 8.210 nan 0.000 0.428 399 M N 0.220 119.971 119.600 0.252 0.000 2.229 399 M HA -0.099 4.383 4.480 0.003 0.000 0.264 399 M C 0.496 176.949 176.300 0.256 0.000 1.063 399 M CA 0.818 56.278 55.300 0.266 0.000 1.114 399 M CB -0.344 32.328 32.600 0.120 0.000 1.387 399 M HN 0.112 nan 8.290 nan 0.000 0.420 400 E N 0.482 120.776 120.200 0.156 0.000 2.502 400 E HA 0.069 4.420 4.350 0.003 0.000 0.261 400 E C 1.005 177.602 176.600 -0.006 0.000 0.974 400 E CA 0.569 57.013 56.400 0.072 0.000 0.936 400 E CB 0.152 29.904 29.700 0.087 0.000 0.926 400 E HN 0.525 nan 8.360 nan 0.000 0.459 401 G N 2.639 111.399 108.800 -0.067 0.000 2.199 401 G HA2 -0.295 3.667 3.960 0.003 0.000 0.254 401 G HA3 -0.295 3.667 3.960 0.003 0.000 0.254 401 G C -0.130 174.544 174.900 -0.377 0.000 0.982 401 G CA -0.168 44.793 45.100 -0.232 0.000 0.632 401 G HN 0.438 nan 8.290 nan 0.000 0.529 402 F N -0.976 119.044 119.950 0.117 0.000 2.561 402 F HA 0.670 5.199 4.527 0.002 0.000 0.321 402 F C -0.071 175.792 175.800 0.105 0.000 1.065 402 F CA -1.554 56.523 58.000 0.128 0.000 0.934 402 F CB 1.470 40.571 39.000 0.168 0.000 1.215 402 F HN 0.006 nan 8.300 nan 0.000 0.471 403 Y N 2.670 123.052 120.300 0.137 0.000 2.404 403 Y HA 0.607 5.159 4.550 0.002 0.000 0.344 403 Y C -0.994 174.772 175.900 -0.223 0.000 0.970 403 Y CA -1.257 56.817 58.100 -0.042 0.000 1.180 403 Y CB 0.711 39.134 38.460 -0.062 0.000 1.138 403 Y HN 0.271 nan 8.280 nan 0.000 0.510 404 V N 7.460 127.007 119.914 -0.610 0.000 2.347 404 V HA 0.345 4.466 4.120 0.003 0.000 0.280 404 V C -0.537 174.948 176.094 -1.015 0.000 1.021 404 V CA -0.998 60.754 62.300 -0.913 0.000 0.847 404 V CB 1.204 32.524 31.823 -0.839 0.000 0.990 404 V HN 0.532 nan 8.190 nan 0.000 0.444 405 V N 5.694 124.979 119.914 -1.048 0.000 2.350 405 V HA 0.398 4.520 4.120 0.003 0.000 0.276 405 V C -0.342 175.246 176.094 -0.844 0.000 1.028 405 V CA -0.265 61.558 62.300 -0.795 0.000 0.860 405 V CB 0.971 32.475 31.823 -0.531 0.000 0.990 405 V HN 0.711 nan 8.190 nan 0.000 0.453 406 F N 2.907 122.355 119.950 -0.836 0.000 2.451 406 F HA 0.271 4.800 4.527 0.003 0.000 0.356 406 F C 0.858 176.332 175.800 -0.542 0.000 1.178 406 F CA -0.450 57.016 58.000 -0.891 0.000 1.210 406 F CB 0.433 38.374 39.000 -1.764 0.000 1.504 406 F HN 0.432 nan 8.300 nan 0.000 0.598 407 D N 3.035 123.344 120.400 -0.151 0.000 2.551 407 D HA 0.075 4.717 4.640 0.003 0.000 0.223 407 D C 1.422 177.772 176.300 0.083 0.000 1.144 407 D CA 0.139 54.126 54.000 -0.021 0.000 1.025 407 D CB 0.247 41.041 40.800 -0.011 0.000 1.085 407 D HN 0.455 nan 8.370 nan 0.000 0.506 408 R N 1.624 122.216 120.500 0.152 0.000 2.096 408 R HA -0.112 4.229 4.340 0.003 0.000 0.235 408 R C 2.088 178.521 176.300 0.220 0.000 1.127 408 R CA 1.383 57.660 56.100 0.295 0.000 0.968 408 R CB -0.047 30.480 30.300 0.377 0.000 0.861 408 R HN 0.346 nan 8.270 nan 0.000 0.440 409 A N 1.124 124.039 122.820 0.158 0.000 1.972 409 A HA -0.136 4.185 4.320 0.003 0.000 0.219 409 A C 1.616 179.237 177.584 0.062 0.000 1.169 409 A CA 1.227 53.328 52.037 0.107 0.000 0.635 409 A CB -0.120 18.929 19.000 0.081 0.000 0.810 409 A HN 0.226 nan 8.150 nan 0.000 0.446 410 R N -1.201 119.322 120.500 0.039 0.000 2.613 410 R HA 0.196 4.537 4.340 0.003 0.000 0.361 410 R C -0.592 175.724 176.300 0.025 0.000 1.072 410 R CA -0.226 55.873 56.100 -0.002 0.000 1.089 410 R CB 0.208 30.458 30.300 -0.083 0.000 1.343 410 R HN 0.386 nan 8.270 nan 0.000 0.571 411 K N 1.952 122.403 120.400 0.086 0.000 3.311 411 K HA -0.258 4.063 4.320 0.003 0.000 0.270 411 K C -0.588 176.088 176.600 0.126 0.000 0.927 411 K CA 1.055 57.415 56.287 0.121 0.000 0.706 411 K CB -1.218 31.328 32.500 0.077 0.000 1.418 411 K HN 0.505 nan 8.250 nan 0.000 0.459 412 R N -0.854 119.724 120.500 0.129 0.000 2.692 412 R HA 0.658 5.000 4.340 0.003 0.000 0.269 412 R C -1.135 175.248 176.300 0.139 0.000 1.030 412 R CA -1.138 55.054 56.100 0.154 0.000 0.882 412 R CB 1.287 31.652 30.300 0.109 0.000 1.250 412 R HN 0.064 nan 8.270 nan 0.000 0.465 413 I N 1.149 121.804 120.570 0.140 0.000 2.436 413 I HA 0.469 4.640 4.170 0.003 0.000 0.289 413 I C 0.043 176.080 176.117 -0.134 0.000 1.010 413 I CA -0.898 60.310 61.300 -0.154 0.000 1.098 413 I CB 2.327 40.141 38.000 -0.310 0.000 1.266 413 I HN 0.874 nan 8.210 nan 0.000 0.434 414 G N 5.223 113.718 108.800 -0.509 0.000 2.389 414 G HA2 0.726 4.688 3.960 0.003 0.000 0.328 414 G HA3 0.726 4.688 3.960 0.003 0.000 0.328 414 G C -1.308 173.099 174.900 -0.821 0.000 1.133 414 G CA -0.221 44.356 45.100 -0.871 0.000 0.891 414 G HN 0.317 nan 8.290 nan 0.000 0.485 415 F N 0.378 120.001 119.950 -0.545 0.000 2.540 415 F HA 0.763 5.292 4.527 0.003 0.000 0.317 415 F C 0.417 176.073 175.800 -0.240 0.000 1.104 415 F CA -0.573 57.224 58.000 -0.339 0.000 0.913 415 F CB 2.720 41.579 39.000 -0.236 0.000 1.170 415 F HN 0.731 nan 8.300 nan 0.000 0.450 416 A N 1.292 124.171 122.820 0.098 0.000 2.606 416 A HA 0.747 5.069 4.320 0.003 0.000 0.293 416 A C -1.566 176.238 177.584 0.366 0.000 1.082 416 A CA -0.829 51.307 52.037 0.165 0.000 0.685 416 A CB 1.093 20.040 19.000 -0.088 0.000 1.284 416 A HN 0.447 nan 8.150 nan 0.000 0.408 417 V N 1.634 121.737 119.914 0.315 0.000 2.585 417 V HA 0.334 4.456 4.120 0.003 0.000 0.296 417 V C 1.135 177.311 176.094 0.137 0.000 1.035 417 V CA 0.430 62.841 62.300 0.186 0.000 1.084 417 V CB 1.143 32.962 31.823 -0.008 0.000 0.953 417 V HN 0.937 nan 8.190 nan 0.000 0.483 418 S N 3.858 119.611 115.700 0.088 0.000 2.617 418 S HA 0.492 4.964 4.470 0.003 0.000 0.269 418 S C 1.314 175.948 174.600 0.057 0.000 1.292 418 S CA -0.071 58.193 58.200 0.107 0.000 1.010 418 S CB 1.514 64.783 63.200 0.115 0.000 0.944 418 S HN 0.968 nan 8.310 nan 0.000 0.536 419 A N 1.582 124.427 122.820 0.043 0.000 2.121 419 A HA -0.009 4.313 4.320 0.003 0.000 0.218 419 A C 1.661 179.316 177.584 0.120 0.000 1.154 419 A CA 1.213 53.274 52.037 0.041 0.000 0.679 419 A CB -1.152 17.840 19.000 -0.013 0.000 0.795 419 A HN 1.224 nan 8.150 nan 0.000 0.458 420 c N -0.231 118.438 118.600 0.114 0.000 2.557 420 c HA 0.466 5.038 4.570 0.003 0.000 0.281 420 c C 0.613 174.740 174.090 0.061 0.000 1.490 420 c CA -0.728 55.649 56.329 0.080 0.000 1.771 420 c CB -2.015 40.521 42.510 0.042 0.000 2.887 420 c HN 0.619 nan 8.230 nan 0.000 0.527 421 H N 0.656 119.689 119.070 -0.062 0.000 2.771 421 H HA 0.441 4.999 4.556 0.002 0.000 0.364 421 H C 0.095 175.415 175.328 -0.014 0.000 1.133 421 H CA 0.598 56.572 56.048 -0.123 0.000 1.423 421 H CB 0.767 30.423 29.762 -0.177 0.000 1.425 421 H HN 0.527 nan 8.280 nan 0.000 0.606 422 V N 1.548 121.349 119.914 -0.188 0.000 2.686 422 V HA 0.597 4.718 4.120 0.003 0.000 0.295 422 V C -0.426 175.590 176.094 -0.130 0.000 1.057 422 V CA -0.181 61.993 62.300 -0.211 0.000 1.012 422 V CB 0.444 32.134 31.823 -0.221 0.000 1.006 422 V HN 1.329 nan 8.190 nan 0.000 0.477 423 H N 1.068 119.919 119.070 -0.365 0.000 2.951 423 H HA 0.741 5.299 4.556 0.003 0.000 0.292 423 H C -1.486 173.693 175.328 -0.248 0.000 1.412 423 H CA -0.383 55.507 56.048 -0.263 0.000 1.206 423 H CB 1.066 30.691 29.762 -0.228 0.000 1.862 423 H HN 0.809 nan 8.280 nan 0.000 0.502 424 D N -0.716 119.575 120.400 -0.182 0.000 2.837 424 D HA 0.128 4.769 4.640 0.003 0.000 0.294 424 D C 0.871 177.114 176.300 -0.096 0.000 1.158 424 D CA -0.524 53.353 54.000 -0.205 0.000 1.073 424 D CB 0.330 41.045 40.800 -0.142 0.000 1.419 424 D HN 0.700 nan 8.370 nan 0.000 0.584 425 E N -0.276 119.813 120.200 -0.184 0.000 2.418 425 E HA -0.076 4.275 4.350 0.003 0.000 0.197 425 E C 0.912 177.227 176.600 -0.475 0.000 1.026 425 E CA 0.956 57.143 56.400 -0.354 0.000 0.862 425 E CB -0.399 28.975 29.700 -0.543 0.000 0.799 425 E HN 0.528 nan 8.360 nan 0.000 0.518 426 F N 0.690 120.652 119.950 0.021 0.000 2.553 426 F HA 0.320 4.848 4.527 0.003 0.000 0.282 426 F C 1.447 177.270 175.800 0.040 0.000 1.089 426 F CA -0.082 57.938 58.000 0.033 0.000 1.411 426 F CB 0.428 39.449 39.000 0.036 0.000 1.125 426 F HN -0.214 nan 8.300 nan 0.000 0.610 427 R N -1.012 119.611 120.500 0.205 0.000 2.888 427 R HA 0.646 4.988 4.340 0.003 0.000 0.264 427 R C -1.032 175.334 176.300 0.111 0.000 1.045 427 R CA -0.731 55.455 56.100 0.143 0.000 0.962 427 R CB 2.016 32.397 30.300 0.136 0.000 1.210 427 R HN -0.192 nan 8.270 nan 0.000 0.479 428 T N -0.371 114.249 114.554 0.109 0.000 2.923 428 T HA 0.578 4.930 4.350 0.003 0.000 0.311 428 T C -1.214 173.553 174.700 0.111 0.000 1.183 428 T CA -0.474 61.703 62.100 0.128 0.000 1.020 428 T CB 1.503 70.455 68.868 0.141 0.000 1.165 428 T HN 0.685 nan 8.240 nan 0.000 0.482 429 A N 2.249 125.128 122.820 0.098 0.000 2.445 429 A HA 0.760 5.082 4.320 0.003 0.000 0.242 429 A C 0.493 178.151 177.584 0.123 0.000 1.075 429 A CA 0.274 52.352 52.037 0.068 0.000 0.777 429 A CB -0.313 18.590 19.000 -0.160 0.000 1.013 429 A HN 1.506 nan 8.150 nan 0.000 0.493 430 A N 0.956 123.918 122.820 0.237 0.000 2.594 430 A HA 0.678 4.999 4.320 0.003 0.000 0.291 430 A C -1.268 176.492 177.584 0.293 0.000 1.105 430 A CA -0.427 51.746 52.037 0.226 0.000 0.694 430 A CB 1.357 20.432 19.000 0.125 0.000 1.291 430 A HN 1.361 nan 8.150 nan 0.000 0.410 431 V N 1.652 121.695 119.914 0.215 0.000 2.380 431 V HA 0.460 4.582 4.120 0.003 0.000 0.286 431 V C -0.604 175.503 176.094 0.021 0.000 1.015 431 V CA -0.211 62.162 62.300 0.121 0.000 0.834 431 V CB 0.981 32.928 31.823 0.207 0.000 1.009 431 V HN 0.918 nan 8.190 nan 0.000 0.428 432 E N 2.485 122.628 120.200 -0.096 0.000 2.256 432 E HA 0.880 5.231 4.350 0.003 0.000 0.267 432 E C 0.059 176.451 176.600 -0.346 0.000 0.892 432 E CA -0.653 55.674 56.400 -0.121 0.000 0.775 432 E CB 2.808 32.553 29.700 0.076 0.000 1.207 432 E HN 0.831 nan 8.360 nan 0.000 0.420 433 G N 1.558 109.998 108.800 -0.600 0.000 2.506 433 G HA2 0.442 4.404 3.960 0.003 0.000 0.292 433 G HA3 0.442 4.404 3.960 0.003 0.000 0.292 433 G C -2.962 171.680 174.900 -0.430 0.000 1.425 433 G CA -0.815 43.743 45.100 -0.904 0.000 0.788 433 G HN 0.381 nan 8.290 nan 0.000 0.490 434 P HA 0.760 nan 4.420 nan 0.000 0.287 434 P C -1.549 175.554 177.300 -0.328 0.000 1.279 434 P CA -0.580 62.405 63.100 -0.192 0.000 0.867 434 P CB 1.693 33.509 31.700 0.193 0.000 1.127 435 F N -0.527 119.424 119.950 0.002 0.000 2.522 435 F HA 0.448 4.977 4.527 0.002 0.000 0.324 435 F C 0.233 176.065 175.800 0.053 0.000 1.077 435 F CA -0.769 57.260 58.000 0.048 0.000 0.944 435 F CB 2.067 41.138 39.000 0.119 0.000 1.175 435 F HN -0.042 nan 8.300 nan 0.000 0.468 436 V N 1.079 121.111 119.914 0.196 0.000 2.715 436 V HA 0.665 4.786 4.120 0.003 0.000 0.310 436 V C -0.505 175.645 176.094 0.094 0.000 1.054 436 V CA -0.647 61.727 62.300 0.123 0.000 0.928 436 V CB 2.264 34.134 31.823 0.079 0.000 1.007 436 V HN 0.808 nan 8.190 nan 0.000 0.437 437 T N 2.431 117.024 114.554 0.064 0.000 2.861 437 T HA 0.540 4.892 4.350 0.003 0.000 0.287 437 T C 0.811 175.528 174.700 0.028 0.000 1.003 437 T CA 0.100 62.219 62.100 0.033 0.000 0.977 437 T CB 1.613 70.490 68.868 0.016 0.000 0.996 437 T HN 0.673 nan 8.240 nan 0.000 0.448 438 L N 0.829 122.063 121.223 0.017 0.000 2.179 438 L HA 0.257 4.599 4.340 0.003 0.000 0.208 438 L C 1.167 178.043 176.870 0.011 0.000 1.096 438 L CA 1.054 55.903 54.840 0.015 0.000 0.779 438 L CB -0.968 41.097 42.059 0.011 0.000 0.922 438 L HN 0.801 nan 8.230 nan 0.000 0.443 439 D N 0.168 120.571 120.400 0.005 0.000 2.487 439 D HA 0.055 4.697 4.640 0.003 0.000 0.243 439 D C 1.006 177.311 176.300 0.008 0.000 1.154 439 D CA -0.028 53.973 54.000 0.002 0.000 0.876 439 D CB 0.743 41.540 40.800 -0.004 0.000 1.161 439 D HN 0.340 nan 8.370 nan 0.000 0.478 440 M N 2.069 121.673 119.600 0.006 0.000 2.495 440 M HA 0.057 4.538 4.480 0.003 0.000 0.237 440 M C 0.682 176.987 176.300 0.008 0.000 1.131 440 M CA 0.023 55.329 55.300 0.010 0.000 1.032 440 M CB -0.668 31.937 32.600 0.007 0.000 1.513 440 M HN 0.472 nan 8.290 nan 0.000 0.488 441 E N 2.137 122.339 120.200 0.004 0.000 2.392 441 E HA -0.027 4.325 4.350 0.003 0.000 0.264 441 E C -0.811 175.797 176.600 0.012 0.000 1.024 441 E CA 0.046 56.447 56.400 0.002 0.000 0.903 441 E CB 0.855 30.552 29.700 -0.006 0.000 0.963 441 E HN 0.083 nan 8.360 nan 0.000 0.432 442 D N 2.791 123.198 120.400 0.011 0.000 2.277 442 D HA 0.062 4.703 4.640 0.003 0.000 0.249 442 D C 0.014 176.334 176.300 0.033 0.000 1.134 442 D CA -0.471 53.544 54.000 0.024 0.000 0.863 442 D CB 0.717 41.528 40.800 0.017 0.000 1.143 442 D HN 0.341 nan 8.370 nan 0.000 0.458 443 c N 3.410 122.042 118.600 0.055 0.000 2.562 443 c HA 0.310 4.881 4.570 0.003 0.000 0.266 443 c C 1.476 175.633 174.090 0.113 0.000 1.382 443 c CA -0.019 56.357 56.329 0.078 0.000 1.742 443 c CB -1.142 41.425 42.510 0.095 0.000 1.812 443 c HN 0.721 nan 8.230 nan 0.000 0.559 444 G N -1.104 107.757 108.800 0.102 0.000 2.380 444 G HA2 0.154 4.115 3.960 0.003 0.000 0.242 444 G HA3 0.154 4.115 3.960 0.003 0.000 0.242 444 G C 0.201 175.192 174.900 0.151 0.000 1.298 444 G CA 0.009 45.189 45.100 0.134 0.000 0.878 444 G HN 0.461 nan 8.290 nan 0.000 0.542 445 Y N 2.521 122.877 120.300 0.093 0.000 2.286 445 Y HA 0.015 4.567 4.550 0.003 0.000 0.293 445 Y C 1.550 177.497 175.900 0.080 0.000 1.124 445 Y CA 0.997 59.156 58.100 0.097 0.000 1.178 445 Y CB 0.248 38.808 38.460 0.168 0.000 1.010 445 Y HN 0.467 nan 8.280 nan 0.000 0.536 446 N N -0.340 118.441 118.700 0.135 0.000 2.566 446 N HA 0.593 5.335 4.740 0.003 0.000 0.299 446 N C -0.274 175.231 175.510 -0.008 0.000 1.277 446 N CA 0.806 53.878 53.050 0.037 0.000 0.965 446 N CB 1.023 39.579 38.487 0.115 0.000 1.142 446 N HN 0.125 nan 8.380 nan 0.000 0.596 447 I N 0.000 120.557 120.570 -0.021 0.000 2.984 447 I HA 0.000 4.172 4.170 0.003 0.000 0.288 447 I CA 0.000 nan 61.300 nan 0.000 1.566 447 I CB 0.000 nan 38.000 nan 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494