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 3ivi_1_A DATA FIRST_RESID 59 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLCGA GFPLNXXXXL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VCWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDXXXXXD DCYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS ACHVHDEFRT AAVEGPFVTL DMEDcGYNI 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 59 S HA 0.000 nan 4.470 nan 0.000 0.327 59 S C 0.000 174.412 174.600 -0.314 0.000 1.055 59 S CA 0.000 58.036 58.200 -0.273 0.000 1.107 59 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 60 F N -0.639 119.356 119.950 0.075 0.000 2.329 60 F HA -0.272 4.252 4.527 -0.005 0.000 0.651 60 F C 1.647 177.491 175.800 0.073 0.000 0.493 60 F CA 0.471 58.525 58.000 0.089 0.000 1.379 60 F CB -1.273 37.791 39.000 0.106 0.000 2.159 60 F HN 0.370 nan 8.300 nan 0.000 0.260 61 V N 1.496 121.538 119.914 0.212 0.000 2.392 61 V HA -0.245 3.872 4.120 -0.004 0.000 0.249 61 V C 1.793 177.960 176.094 0.121 0.000 1.059 61 V CA 2.924 65.303 62.300 0.132 0.000 1.051 61 V CB -0.301 31.570 31.823 0.080 0.000 0.658 61 V HN 0.439 nan 8.190 nan 0.000 0.455 62 E N -0.743 119.536 120.200 0.132 0.000 2.333 62 E HA -0.168 4.179 4.350 -0.004 0.000 0.198 62 E C 1.916 178.620 176.600 0.174 0.000 1.007 62 E CA 1.264 57.749 56.400 0.142 0.000 0.845 62 E CB -0.110 29.666 29.700 0.127 0.000 0.766 62 E HN 0.612 nan 8.360 nan 0.000 0.507 63 M N 0.248 119.956 119.600 0.179 0.000 2.414 63 M HA 0.079 4.556 4.480 -0.004 0.000 0.251 63 M C 0.361 176.724 176.300 0.106 0.000 1.116 63 M CA -0.011 55.389 55.300 0.167 0.000 1.056 63 M CB 0.918 33.639 32.600 0.200 0.000 1.388 63 M HN -0.185 nan 8.290 nan 0.000 0.487 64 V N 2.525 122.492 119.914 0.088 0.000 2.673 64 V HA -0.090 4.027 4.120 -0.004 0.000 0.303 64 V C 0.652 176.746 176.094 -0.000 0.000 1.046 64 V CA 0.877 63.199 62.300 0.038 0.000 1.126 64 V CB 0.464 32.303 31.823 0.028 0.000 0.934 64 V HN 0.598 nan 8.190 nan 0.000 0.487 65 D N 2.920 123.308 120.400 -0.020 0.000 2.981 65 D HA -0.184 4.453 4.640 -0.004 0.000 0.223 65 D C 0.959 177.218 176.300 -0.068 0.000 1.151 65 D CA 1.100 55.074 54.000 -0.044 0.000 0.827 65 D CB -0.919 39.853 40.800 -0.048 0.000 1.101 65 D HN 0.867 nan 8.370 nan 0.000 0.426 66 N N 0.075 118.749 118.700 -0.042 0.000 2.461 66 N HA 0.021 4.759 4.740 -0.004 0.000 0.188 66 N C 0.431 175.930 175.510 -0.018 0.000 1.134 66 N CA 0.277 53.300 53.050 -0.045 0.000 0.878 66 N CB -0.029 38.488 38.487 0.050 0.000 0.972 66 N HN 0.414 nan 8.380 nan 0.000 0.456 67 L N 0.250 121.454 121.223 -0.032 0.000 2.334 67 L HA 0.560 4.897 4.340 -0.004 0.000 0.276 67 L C 0.307 177.103 176.870 -0.123 0.000 1.014 67 L CA -0.847 53.963 54.840 -0.050 0.000 0.815 67 L CB 1.598 43.662 42.059 0.008 0.000 1.268 67 L HN -0.057 nan 8.230 nan 0.000 0.428 68 R N 0.936 121.204 120.500 -0.387 0.000 2.855 68 R HA 0.881 5.219 4.340 -0.004 0.000 0.266 68 R C -0.636 175.129 176.300 -0.892 0.000 1.034 68 R CA -0.870 54.907 56.100 -0.540 0.000 0.944 68 R CB 2.273 32.276 30.300 -0.495 0.000 1.219 68 R HN 0.836 nan 8.270 nan 0.000 0.474 69 G N 0.476 108.940 108.800 -0.561 0.000 2.356 69 G HA2 0.288 4.246 3.960 -0.004 0.000 0.294 69 G HA3 0.288 4.246 3.960 -0.004 0.000 0.294 69 G C -1.678 173.113 174.900 -0.181 0.000 1.423 69 G CA -0.714 44.150 45.100 -0.393 0.000 0.806 69 G HN 0.203 nan 8.290 nan 0.000 0.527 70 K N 0.356 120.710 120.400 -0.078 0.000 2.207 70 K HA 0.604 4.921 4.320 -0.004 0.000 0.255 70 K C 0.152 176.689 176.600 -0.104 0.000 0.941 70 K CA -0.598 55.656 56.287 -0.055 0.000 0.825 70 K CB 2.037 34.542 32.500 0.008 0.000 1.119 70 K HN 0.497 nan 8.250 nan 0.000 0.430 71 S N 0.623 116.275 115.700 -0.081 0.000 2.563 71 S HA 0.106 4.573 4.470 -0.004 0.000 0.294 71 S C 1.180 175.766 174.600 -0.023 0.000 1.279 71 S CA 1.547 59.713 58.200 -0.056 0.000 1.069 71 S CB -0.266 62.929 63.200 -0.009 0.000 0.828 71 S HN 0.866 nan 8.310 nan 0.000 0.497 72 G N 3.929 112.725 108.800 -0.006 0.000 2.168 72 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.263 72 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.263 72 G C 0.291 175.213 174.900 0.037 0.000 0.977 72 G CA 0.758 45.873 45.100 0.025 0.000 0.659 72 G HN 0.760 nan 8.290 nan 0.000 0.533 73 Q N -0.427 119.394 119.800 0.035 0.000 2.135 73 Q HA 0.477 4.814 4.340 -0.004 0.000 0.231 73 Q C 1.023 177.140 176.000 0.195 0.000 0.817 73 Q CA 0.102 55.987 55.803 0.137 0.000 1.073 73 Q CB 1.316 30.139 28.738 0.142 0.000 1.176 73 Q HN 1.649 nan 8.270 nan 0.000 0.478 74 G N 0.813 109.635 108.800 0.036 0.000 2.781 74 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.683 74 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.683 74 G C -1.232 173.606 174.900 -0.103 0.000 1.390 74 G CA -0.870 44.230 45.100 0.000 0.000 0.850 74 G HN 0.186 nan 8.290 nan 0.000 0.557 75 Y N 0.036 120.297 120.300 -0.064 0.000 2.377 75 Y HA 0.680 5.227 4.550 -0.004 0.000 0.339 75 Y C 0.610 176.455 175.900 -0.092 0.000 1.011 75 Y CA -0.355 57.677 58.100 -0.113 0.000 1.093 75 Y CB 1.905 40.300 38.460 -0.109 0.000 1.201 75 Y HN 0.820 nan 8.280 nan 0.000 0.455 76 Y N 0.019 120.366 120.300 0.080 0.000 2.570 76 Y HA 0.864 5.411 4.550 -0.004 0.000 0.345 76 Y C -1.646 174.287 175.900 0.055 0.000 1.014 76 Y CA -1.825 56.288 58.100 0.023 0.000 1.063 76 Y CB 1.022 39.523 38.460 0.067 0.000 1.272 76 Y HN 0.423 nan 8.280 nan 0.000 0.477 77 V N 1.304 121.381 119.914 0.270 0.000 2.876 77 V HA 0.380 4.497 4.120 -0.004 0.000 0.312 77 V C -0.861 175.357 176.094 0.208 0.000 1.085 77 V CA -0.901 61.509 62.300 0.183 0.000 0.945 77 V CB 1.890 33.752 31.823 0.065 0.000 1.017 77 V HN 0.974 nan 8.190 nan 0.000 0.428 78 E N 4.860 125.183 120.200 0.206 0.000 2.316 78 E HA 0.470 4.818 4.350 -0.004 0.000 0.275 78 E C -0.800 175.855 176.600 0.091 0.000 1.029 78 E CA -0.107 56.394 56.400 0.168 0.000 0.871 78 E CB 0.833 30.659 29.700 0.209 0.000 1.022 78 E HN 0.635 nan 8.360 nan 0.000 0.418 79 M N 1.891 121.527 119.600 0.059 0.000 2.631 79 M HA 0.332 4.810 4.480 -0.004 0.000 0.288 79 M C -0.692 175.621 176.300 0.023 0.000 1.260 79 M CA -0.904 54.405 55.300 0.014 0.000 0.842 79 M CB 2.505 35.093 32.600 -0.019 0.000 1.743 79 M HN 0.532 nan 8.290 nan 0.000 0.461 80 T N -0.741 113.820 114.554 0.011 0.000 2.887 80 T HA 0.852 5.200 4.350 -0.004 0.000 0.288 80 T C -0.929 173.778 174.700 0.010 0.000 1.021 80 T CA -0.751 61.357 62.100 0.012 0.000 1.000 80 T CB 1.629 70.504 68.868 0.012 0.000 1.034 80 T HN 0.428 nan 8.240 nan 0.000 0.467 81 V N 1.569 121.473 119.914 -0.017 0.000 2.789 81 V HA 0.871 4.989 4.120 -0.004 0.000 0.311 81 V C 0.863 176.967 176.094 0.018 0.000 1.073 81 V CA 0.290 62.552 62.300 -0.064 0.000 0.921 81 V CB 0.989 32.604 31.823 -0.347 0.000 1.009 81 V HN 1.677 nan 8.190 nan 0.000 0.426 82 G N 3.930 112.781 108.800 0.085 0.000 2.760 82 G HA2 -0.021 3.936 3.960 -0.004 0.000 0.246 82 G HA3 -0.021 3.936 3.960 -0.004 0.000 0.246 82 G C -0.404 174.561 174.900 0.108 0.000 1.359 82 G CA -0.213 44.985 45.100 0.163 0.000 0.861 82 G HN 1.160 nan 8.290 nan 0.000 0.541 83 S N 2.162 117.926 115.700 0.107 0.000 2.733 83 S HA 0.683 5.150 4.470 -0.004 0.000 0.294 83 S C -2.329 172.307 174.600 0.060 0.000 1.149 83 S CA -0.539 57.704 58.200 0.071 0.000 1.034 83 S CB 2.749 65.988 63.200 0.065 0.000 1.015 83 S HN 0.806 nan 8.310 nan 0.000 0.486 84 P HA 0.266 nan 4.420 nan 0.000 0.272 84 P C -2.827 174.497 177.300 0.042 0.000 1.240 84 P CA -1.540 61.581 63.100 0.035 0.000 0.791 84 P CB -0.750 30.963 31.700 0.021 0.000 0.978 85 P HA 0.081 nan 4.420 nan 0.000 0.267 85 P C -0.631 176.686 177.300 0.028 0.000 1.209 85 P CA 0.478 63.597 63.100 0.032 0.000 0.763 85 P CB 0.369 32.081 31.700 0.020 0.000 0.816 86 Q N 1.637 121.458 119.800 0.035 0.000 2.325 86 Q HA 0.302 4.639 4.340 -0.004 0.000 0.262 86 Q C -0.089 175.921 176.000 0.016 0.000 0.968 86 Q CA -0.478 55.343 55.803 0.029 0.000 0.877 86 Q CB 1.135 29.913 28.738 0.065 0.000 1.253 86 Q HN 0.364 nan 8.270 nan 0.000 0.448 87 T N 3.692 118.253 114.554 0.013 0.000 2.869 87 T HA 0.492 4.840 4.350 -0.004 0.000 0.295 87 T C -0.165 174.546 174.700 0.019 0.000 0.987 87 T CA -0.128 61.983 62.100 0.019 0.000 1.109 87 T CB 0.297 69.179 68.868 0.024 0.000 0.932 87 T HN 0.345 nan 8.240 nan 0.000 0.518 88 L N 2.956 124.196 121.223 0.029 0.000 2.466 88 L HA 0.466 4.803 4.340 -0.004 0.000 0.258 88 L C -0.546 176.354 176.870 0.049 0.000 0.973 88 L CA -1.240 53.618 54.840 0.030 0.000 0.826 88 L CB 2.139 44.214 42.059 0.026 0.000 1.372 88 L HN 0.432 nan 8.230 nan 0.000 0.409 89 N N 2.755 121.469 118.700 0.025 0.000 2.455 89 N HA 0.546 5.284 4.740 -0.004 0.000 0.280 89 N C -1.038 174.530 175.510 0.096 0.000 1.055 89 N CA -0.311 52.755 53.050 0.026 0.000 0.961 89 N CB 1.876 40.209 38.487 -0.257 0.000 1.121 89 N HN 0.319 nan 8.380 nan 0.000 0.476 90 I N 2.488 123.146 120.570 0.146 0.000 2.466 90 I HA 0.281 4.448 4.170 -0.004 0.000 0.289 90 I C 0.205 176.348 176.117 0.043 0.000 1.026 90 I CA -0.742 60.627 61.300 0.113 0.000 1.078 90 I CB 1.699 39.775 38.000 0.126 0.000 1.249 90 I HN 0.303 nan 8.210 nan 0.000 0.429 91 L N 6.860 127.976 121.223 -0.178 0.000 2.410 91 L HA 0.242 4.580 4.340 -0.004 0.000 0.273 91 L C -0.366 176.388 176.870 -0.193 0.000 1.152 91 L CA -0.109 54.515 54.840 -0.359 0.000 0.855 91 L CB 0.874 42.342 42.059 -0.984 0.000 1.129 91 L HN 0.326 nan 8.230 nan 0.000 0.463 92 V N 4.680 124.517 119.914 -0.128 0.000 2.368 92 V HA 0.219 4.337 4.120 -0.004 0.000 0.266 92 V C -0.399 175.623 176.094 -0.121 0.000 1.045 92 V CA -0.246 61.976 62.300 -0.130 0.000 0.899 92 V CB 1.067 32.818 31.823 -0.121 0.000 1.006 92 V HN 0.705 nan 8.190 nan 0.000 0.470 93 D N 3.172 123.507 120.400 -0.109 0.000 2.469 93 D HA 0.254 4.892 4.640 -0.004 0.000 0.251 93 D C 1.021 177.311 176.300 -0.017 0.000 1.173 93 D CA -0.224 53.749 54.000 -0.046 0.000 0.882 93 D CB 1.890 42.685 40.800 -0.008 0.000 1.129 93 D HN 0.567 nan 8.370 nan 0.000 0.549 94 T N -0.058 114.492 114.554 -0.007 0.000 3.148 94 T HA 0.168 4.515 4.350 -0.004 0.000 0.253 94 T C 1.478 176.319 174.700 0.236 0.000 1.134 94 T CA 0.254 62.409 62.100 0.092 0.000 1.051 94 T CB 0.210 69.044 68.868 -0.057 0.000 0.959 94 T HN 0.306 nan 8.240 nan 0.000 0.525 95 G N 0.874 109.781 108.800 0.178 0.000 3.189 95 G HA2 0.445 4.403 3.960 -0.004 0.000 0.225 95 G HA3 0.445 4.403 3.960 -0.004 0.000 0.225 95 G C 0.293 175.332 174.900 0.232 0.000 1.159 95 G CA 0.120 45.354 45.100 0.223 0.000 0.763 95 G HN 0.774 nan 8.290 nan 0.000 0.549 96 S N -1.905 113.899 115.700 0.172 0.000 2.688 96 S HA 0.645 5.112 4.470 -0.004 0.000 0.275 96 S C -0.145 174.507 174.600 0.088 0.000 1.175 96 S CA -0.197 58.089 58.200 0.143 0.000 0.818 96 S CB 1.724 65.092 63.200 0.280 0.000 1.157 96 S HN 0.002 nan 8.310 nan 0.000 0.482 97 S N 0.138 115.885 115.700 0.079 0.000 3.009 97 S HA 0.390 4.857 4.470 -0.004 0.000 0.254 97 S C -0.683 174.004 174.600 0.144 0.000 1.004 97 S CA -0.499 57.749 58.200 0.079 0.000 1.119 97 S CB -0.427 62.788 63.200 0.026 0.000 1.075 97 S HN 0.668 nan 8.310 nan 0.000 0.618 98 N N 1.348 120.172 118.700 0.207 0.000 2.399 98 N HA 0.505 5.243 4.740 -0.004 0.000 0.295 98 N C -1.373 174.349 175.510 0.353 0.000 1.048 98 N CA -0.453 52.767 53.050 0.283 0.000 0.886 98 N CB 1.153 39.847 38.487 0.344 0.000 1.185 98 N HN 0.314 nan 8.380 nan 0.000 0.487 99 F N 2.310 122.348 119.950 0.146 0.000 2.391 99 F HA 0.690 5.215 4.527 -0.004 0.000 0.359 99 F C -0.422 175.392 175.800 0.024 0.000 1.122 99 F CA -0.590 57.451 58.000 0.068 0.000 1.120 99 F CB 0.420 39.455 39.000 0.058 0.000 1.142 99 F HN 0.459 nan 8.300 nan 0.000 0.483 100 A N 5.832 128.425 122.820 -0.378 0.000 2.486 100 A HA 0.741 5.058 4.320 -0.004 0.000 0.300 100 A C -1.506 175.741 177.584 -0.561 0.000 1.048 100 A CA -0.490 51.179 52.037 -0.613 0.000 0.696 100 A CB 1.663 20.084 19.000 -0.965 0.000 1.278 100 A HN 1.072 nan 8.150 nan 0.000 0.405 101 V N -0.561 119.069 119.914 -0.473 0.000 2.925 101 V HA 0.925 5.043 4.120 -0.004 0.000 0.311 101 V C 0.369 176.455 176.094 -0.014 0.000 1.104 101 V CA -0.242 61.940 62.300 -0.196 0.000 0.954 101 V CB 1.314 32.976 31.823 -0.268 0.000 1.022 101 V HN 1.810 nan 8.190 nan 0.000 0.427 102 G N 1.723 110.621 108.800 0.165 0.000 2.272 102 G HA2 0.514 4.472 3.960 -0.004 0.000 0.247 102 G HA3 0.514 4.472 3.960 -0.004 0.000 0.247 102 G C 0.484 175.473 174.900 0.149 0.000 1.272 102 G CA 0.210 45.405 45.100 0.159 0.000 0.921 102 G HN 2.022 nan 8.290 nan 0.000 0.495 103 A N 1.450 124.319 122.820 0.081 0.000 2.594 103 A HA 0.792 5.110 4.320 -0.004 0.000 0.292 103 A C 0.546 178.098 177.584 -0.053 0.000 1.026 103 A CA 0.672 52.770 52.037 0.102 0.000 0.983 103 A CB 0.081 19.097 19.000 0.026 0.000 1.233 103 A HN 2.034 nan 8.150 nan 0.000 0.519 104 A N -0.125 122.473 122.820 -0.370 0.000 2.599 104 A HA 0.716 5.034 4.320 -0.004 0.000 0.294 104 A C -3.376 173.642 177.584 -0.942 0.000 1.055 104 A CA -1.165 50.484 52.037 -0.646 0.000 0.683 104 A CB 0.416 19.267 19.000 -0.248 0.000 1.278 104 A HN 0.015 nan 8.150 nan 0.000 0.412 105 P HA 0.261 nan 4.420 nan 0.000 0.265 105 P C -0.804 176.360 177.300 -0.226 0.000 1.187 105 P CA 0.657 63.438 63.100 -0.531 0.000 0.766 105 P CB 0.184 31.724 31.700 -0.267 0.000 0.820 106 H N 3.174 122.089 119.070 -0.258 0.000 2.954 106 H HA 0.207 4.761 4.556 -0.004 0.000 0.361 106 H C -2.102 173.116 175.328 -0.184 0.000 1.122 106 H CA -1.834 54.087 56.048 -0.212 0.000 1.217 106 H CB 2.101 31.732 29.762 -0.218 0.000 1.776 106 H HN 0.144 nan 8.280 nan 0.000 0.533 107 P HA -0.082 nan 4.420 nan 0.000 0.218 107 P C 0.795 178.184 177.300 0.149 0.000 1.146 107 P CA 1.411 64.372 63.100 -0.232 0.000 0.813 107 P CB -0.018 31.383 31.700 -0.498 0.000 0.778 108 F N -2.383 117.683 119.950 0.193 0.000 2.695 108 F HA 0.195 4.719 4.527 -0.004 0.000 0.303 108 F C 0.907 176.598 175.800 -0.182 0.000 1.091 108 F CA -0.678 57.343 58.000 0.036 0.000 1.300 108 F CB 0.300 39.330 39.000 0.050 0.000 1.071 108 F HN -0.237 nan 8.300 nan 0.000 0.578 109 L N 0.698 121.916 121.223 -0.009 0.000 2.265 109 L HA 0.208 4.545 4.340 -0.004 0.000 0.288 109 L C 1.052 177.942 176.870 0.034 0.000 1.058 109 L CA -0.202 54.516 54.840 -0.204 0.000 0.809 109 L CB 0.933 42.806 42.059 -0.311 0.000 1.179 109 L HN 0.234 nan 8.230 nan 0.000 0.429 110 H N 3.459 122.479 119.070 -0.083 0.000 2.428 110 H HA 0.010 4.563 4.556 -0.005 0.000 0.296 110 H C 0.285 175.603 175.328 -0.017 0.000 1.062 110 H CA 0.381 56.402 56.048 -0.045 0.000 1.350 110 H CB 0.357 30.076 29.762 -0.071 0.000 1.403 110 H HN 0.543 nan 8.280 nan 0.000 0.533 111 R N -0.686 119.880 120.500 0.110 0.000 2.733 111 R HA 0.359 4.696 4.340 -0.004 0.000 0.272 111 R C -1.950 174.425 176.300 0.125 0.000 1.029 111 R CA -1.044 55.091 56.100 0.059 0.000 0.888 111 R CB 1.428 31.722 30.300 -0.010 0.000 1.251 111 R HN 0.088 nan 8.270 nan 0.000 0.464 112 Y N -2.414 117.870 120.300 -0.028 0.000 2.656 112 Y HA 0.487 5.034 4.550 -0.004 0.000 0.334 112 Y C -1.662 174.273 175.900 0.057 0.000 1.179 112 Y CA -1.684 56.409 58.100 -0.012 0.000 1.050 112 Y CB 0.763 39.195 38.460 -0.046 0.000 1.308 112 Y HN 0.601 nan 8.280 nan 0.000 0.456 113 Y N 2.937 123.286 120.300 0.082 0.000 2.537 113 Y HA 0.315 4.863 4.550 -0.004 0.000 0.339 113 Y C -0.540 175.364 175.900 0.007 0.000 1.066 113 Y CA -0.697 57.399 58.100 -0.007 0.000 1.357 113 Y CB 0.700 39.147 38.460 -0.021 0.000 1.175 113 Y HN 0.697 nan 8.280 nan 0.000 0.525 114 Q N 7.151 126.857 119.800 -0.157 0.000 2.466 114 Q HA 0.270 4.607 4.340 -0.004 0.000 0.242 114 Q C 0.930 176.654 176.000 -0.460 0.000 1.046 114 Q CA -0.403 55.231 55.803 -0.282 0.000 0.841 114 Q CB 0.966 29.584 28.738 -0.200 0.000 1.193 114 Q HN 0.792 nan 8.270 nan 0.000 0.508 115 R N 1.100 121.128 120.500 -0.786 0.000 2.120 115 R HA -0.192 4.146 4.340 -0.004 0.000 0.234 115 R C 2.140 178.158 176.300 -0.470 0.000 1.123 115 R CA 1.372 56.917 56.100 -0.926 0.000 0.975 115 R CB 0.110 29.560 30.300 -1.416 0.000 0.866 115 R HN 0.626 nan 8.270 nan 0.000 0.446 116 Q N 1.015 120.635 119.800 -0.300 0.000 2.226 116 Q HA -0.145 4.192 4.340 -0.004 0.000 0.204 116 Q C 1.453 177.411 176.000 -0.070 0.000 0.975 116 Q CA 1.415 57.139 55.803 -0.132 0.000 0.866 116 Q CB -0.099 28.583 28.738 -0.093 0.000 0.915 116 Q HN 0.427 nan 8.270 nan 0.000 0.440 117 L N 1.222 122.395 121.223 -0.084 0.000 2.611 117 L HA 0.246 4.583 4.340 -0.004 0.000 0.229 117 L C 0.827 177.705 176.870 0.013 0.000 1.137 117 L CA -0.219 54.602 54.840 -0.032 0.000 0.901 117 L CB 0.348 42.382 42.059 -0.041 0.000 1.098 117 L HN -0.002 nan 8.230 nan 0.000 0.456 118 S N -0.497 115.223 115.700 0.034 0.000 2.456 118 S HA 0.215 4.682 4.470 -0.004 0.000 0.316 118 S C 1.152 175.832 174.600 0.132 0.000 1.089 118 S CA -0.436 57.830 58.200 0.111 0.000 1.101 118 S CB 1.384 64.706 63.200 0.203 0.000 0.995 118 S HN 0.303 nan 8.310 nan 0.000 0.468 119 S N 2.974 118.736 115.700 0.103 0.000 2.489 119 S HA -0.078 4.389 4.470 -0.004 0.000 0.228 119 S C 1.416 176.078 174.600 0.103 0.000 0.995 119 S CA 1.070 59.324 58.200 0.091 0.000 0.934 119 S CB -0.738 62.498 63.200 0.060 0.000 0.771 119 S HN 0.847 nan 8.310 nan 0.000 0.522 120 T N -1.956 112.674 114.554 0.126 0.000 3.107 120 T HA 0.208 4.555 4.350 -0.004 0.000 0.249 120 T C 0.232 175.027 174.700 0.158 0.000 1.096 120 T CA -0.543 61.626 62.100 0.115 0.000 1.012 120 T CB -0.726 68.203 68.868 0.102 0.000 0.977 120 T HN 0.460 nan 8.240 nan 0.000 0.527 121 Y N 3.127 123.480 120.300 0.088 0.000 2.425 121 Y HA 0.437 4.985 4.550 -0.005 0.000 0.331 121 Y C 0.024 175.967 175.900 0.071 0.000 1.157 121 Y CA -1.207 56.956 58.100 0.105 0.000 1.372 121 Y CB 0.431 38.947 38.460 0.093 0.000 1.253 121 Y HN 0.033 nan 8.280 nan 0.000 0.536 122 R N 4.816 124.899 120.500 -0.694 0.000 2.502 122 R HA 0.186 4.523 4.340 -0.004 0.000 0.300 122 R C -1.553 174.270 176.300 -0.794 0.000 0.984 122 R CA -1.038 54.684 56.100 -0.630 0.000 0.882 122 R CB 1.239 31.397 30.300 -0.238 0.000 1.180 122 R HN 0.646 nan 8.270 nan 0.000 0.444 123 D N 2.757 122.740 120.400 -0.695 0.000 2.351 123 D HA 0.083 4.721 4.640 -0.004 0.000 0.251 123 D C 0.549 176.783 176.300 -0.111 0.000 1.137 123 D CA -0.107 53.720 54.000 -0.288 0.000 0.879 123 D CB 1.213 41.971 40.800 -0.069 0.000 1.181 123 D HN 0.473 nan 8.370 nan 0.000 0.448 124 L N 3.574 124.785 121.223 -0.020 0.000 2.607 124 L HA 0.172 4.510 4.340 -0.004 0.000 0.228 124 L C 0.750 177.635 176.870 0.026 0.000 1.123 124 L CA -0.218 54.626 54.840 0.007 0.000 0.890 124 L CB -0.030 42.050 42.059 0.036 0.000 1.103 124 L HN 0.368 nan 8.230 nan 0.000 0.468 125 R N 0.679 121.202 120.500 0.037 0.000 3.422 125 R HA -0.173 4.164 4.340 -0.004 0.000 0.267 125 R C -0.565 175.764 176.300 0.049 0.000 1.074 125 R CA 0.715 56.841 56.100 0.043 0.000 0.718 125 R CB -2.289 28.028 30.300 0.027 0.000 1.157 125 R HN 0.366 nan 8.270 nan 0.000 0.440 126 K N -0.736 119.702 120.400 0.064 0.000 2.498 126 K HA 0.540 4.857 4.320 -0.004 0.000 0.254 126 K C 0.328 176.980 176.600 0.087 0.000 0.933 126 K CA -0.075 56.252 56.287 0.067 0.000 0.806 126 K CB 2.285 34.823 32.500 0.062 0.000 1.301 126 K HN 0.196 nan 8.250 nan 0.000 0.432 127 G N 0.520 109.372 108.800 0.087 0.000 2.528 127 G HA2 0.621 4.578 3.960 -0.004 0.000 0.289 127 G HA3 0.621 4.578 3.960 -0.004 0.000 0.289 127 G C -1.197 173.780 174.900 0.128 0.000 1.192 127 G CA -0.443 44.722 45.100 0.109 0.000 0.921 127 G HN 0.376 nan 8.290 nan 0.000 0.512 128 V N 0.520 120.537 119.914 0.172 0.000 3.098 128 V HA 0.718 4.836 4.120 -0.004 0.000 0.294 128 V C -2.023 174.194 176.094 0.205 0.000 1.351 128 V CA -0.914 61.483 62.300 0.162 0.000 0.999 128 V CB 1.767 33.704 31.823 0.190 0.000 1.104 128 V HN 1.301 nan 8.190 nan 0.000 0.438 129 Y N 4.099 124.315 120.300 -0.141 0.000 2.544 129 Y HA 0.894 5.442 4.550 -0.004 0.000 0.342 129 Y C -1.868 173.647 175.900 -0.641 0.000 1.062 129 Y CA -1.124 56.755 58.100 -0.367 0.000 1.023 129 Y CB 2.135 40.464 38.460 -0.217 0.000 1.308 129 Y HN 0.444 nan 8.280 nan 0.000 0.457 130 V N 5.058 124.294 119.914 -1.131 0.000 2.482 130 V HA 0.540 4.657 4.120 -0.004 0.000 0.295 130 V C -2.622 172.898 176.094 -0.957 0.000 1.026 130 V CA -1.713 59.867 62.300 -1.199 0.000 0.856 130 V CB 2.073 33.012 31.823 -1.472 0.000 1.001 130 V HN 0.710 nan 8.190 nan 0.000 0.424 131 P HA 0.501 nan 4.420 nan 0.000 0.301 131 P C -1.317 175.745 177.300 -0.398 0.000 1.338 131 P CA -0.303 62.603 63.100 -0.324 0.000 0.834 131 P CB 1.069 32.709 31.700 -0.099 0.000 0.967 132 Y N 0.240 120.507 120.300 -0.055 0.000 2.771 132 Y HA 0.260 4.808 4.550 -0.004 0.000 0.359 132 Y C 2.504 178.415 175.900 0.019 0.000 1.247 132 Y CA -0.288 57.815 58.100 0.006 0.000 1.324 132 Y CB -0.591 37.918 38.460 0.082 0.000 1.539 132 Y HN 0.172 nan 8.280 nan 0.000 0.698 133 T N -0.499 114.187 114.554 0.220 0.000 2.684 133 T HA -0.232 4.115 4.350 -0.004 0.000 0.267 133 T C 1.484 176.245 174.700 0.102 0.000 1.036 133 T CA 2.264 64.432 62.100 0.113 0.000 1.148 133 T CB -0.165 68.755 68.868 0.086 0.000 0.863 133 T HN 0.556 nan 8.240 nan 0.000 0.436 134 Q N -0.808 119.074 119.800 0.137 0.000 2.577 134 Q HA 0.307 4.645 4.340 -0.004 0.000 0.242 134 Q C 1.100 177.194 176.000 0.157 0.000 0.818 134 Q CA 0.136 56.010 55.803 0.119 0.000 0.962 134 Q CB 0.476 29.274 28.738 0.099 0.000 1.272 134 Q HN 0.438 nan 8.270 nan 0.000 0.593 135 G N 0.945 109.879 108.800 0.224 0.000 2.528 135 G HA2 0.512 4.470 3.960 -0.004 0.000 0.289 135 G HA3 0.512 4.470 3.960 -0.004 0.000 0.289 135 G C -1.141 173.958 174.900 0.332 0.000 1.192 135 G CA -0.301 44.972 45.100 0.287 0.000 0.921 135 G HN 0.263 nan 8.290 nan 0.000 0.512 136 K N -1.113 119.442 120.400 0.259 0.000 2.575 136 K HA 0.536 4.853 4.320 -0.004 0.000 0.279 136 K C -1.399 175.210 176.600 0.015 0.000 0.969 136 K CA -1.140 55.189 56.287 0.070 0.000 0.868 136 K CB 1.873 34.381 32.500 0.014 0.000 1.457 136 K HN 0.801 nan 8.250 nan 0.000 0.426 137 W N 0.745 121.978 121.300 -0.113 0.000 3.083 137 W HA 0.543 5.200 4.660 -0.004 0.000 0.333 137 W C -1.402 175.091 176.519 -0.044 0.000 1.217 137 W CA -0.752 56.490 57.345 -0.172 0.000 1.170 137 W CB 1.089 30.275 29.460 -0.456 0.000 1.437 137 W HN 0.900 nan 8.180 nan 0.000 0.557 138 E N 1.239 121.688 120.200 0.415 0.000 2.336 138 E HA 0.877 5.224 4.350 -0.004 0.000 0.267 138 E C -0.467 176.381 176.600 0.413 0.000 0.906 138 E CA -0.918 55.706 56.400 0.373 0.000 0.781 138 E CB 2.712 32.505 29.700 0.156 0.000 1.261 138 E HN 0.776 nan 8.360 nan 0.000 0.436 139 G N 0.628 109.640 108.800 0.354 0.000 2.490 139 G HA2 0.366 4.324 3.960 -0.004 0.000 0.308 139 G HA3 0.366 4.324 3.960 -0.004 0.000 0.308 139 G C -1.619 173.391 174.900 0.182 0.000 1.286 139 G CA -0.841 44.393 45.100 0.223 0.000 0.825 139 G HN 0.500 nan 8.290 nan 0.000 0.479 140 E N -0.124 120.156 120.200 0.134 0.000 2.199 140 E HA 0.488 4.835 4.350 -0.004 0.000 0.265 140 E C -0.569 176.120 176.600 0.148 0.000 0.882 140 E CA -0.544 55.935 56.400 0.131 0.000 0.759 140 E CB 2.635 32.401 29.700 0.109 0.000 1.148 140 E HN 0.309 nan 8.360 nan 0.000 0.412 141 L N 2.248 123.560 121.223 0.148 0.000 2.397 141 L HA 0.605 4.942 4.340 -0.004 0.000 0.271 141 L C 0.690 177.658 176.870 0.164 0.000 1.148 141 L CA 0.096 55.026 54.840 0.150 0.000 0.825 141 L CB 0.851 42.986 42.059 0.126 0.000 1.117 141 L HN 0.691 nan 8.230 nan 0.000 0.456 142 G N 0.535 109.448 108.800 0.188 0.000 2.606 142 G HA2 0.626 4.583 3.960 -0.004 0.000 0.300 142 G HA3 0.626 4.583 3.960 -0.004 0.000 0.300 142 G C -1.261 173.735 174.900 0.160 0.000 1.360 142 G CA -0.187 45.013 45.100 0.167 0.000 0.783 142 G HN 0.541 nan 8.290 nan 0.000 0.484 143 T N -1.956 112.660 114.554 0.104 0.000 2.916 143 T HA 0.792 5.139 4.350 -0.004 0.000 0.292 143 T C -1.493 173.318 174.700 0.186 0.000 1.055 143 T CA -0.694 61.486 62.100 0.134 0.000 1.009 143 T CB 2.915 71.823 68.868 0.067 0.000 1.118 143 T HN 0.596 nan 8.240 nan 0.000 0.497 144 D N -0.102 120.414 120.400 0.194 0.000 2.710 144 D HA 0.291 4.928 4.640 -0.004 0.000 0.276 144 D C -0.929 175.460 176.300 0.148 0.000 1.267 144 D CA -0.628 53.492 54.000 0.201 0.000 0.772 144 D CB 1.898 42.870 40.800 0.287 0.000 1.299 144 D HN 0.659 nan 8.370 nan 0.000 0.421 145 L N 1.045 122.341 121.223 0.123 0.000 2.410 145 L HA 0.411 4.748 4.340 -0.004 0.000 0.273 145 L C -0.124 176.805 176.870 0.099 0.000 1.152 145 L CA -0.341 54.555 54.840 0.093 0.000 0.855 145 L CB 0.874 42.975 42.059 0.070 0.000 1.129 145 L HN 0.061 nan 8.230 nan 0.000 0.463 146 V N 2.541 122.521 119.914 0.110 0.000 2.638 146 V HA 0.503 4.621 4.120 -0.004 0.000 0.306 146 V C -0.220 175.935 176.094 0.101 0.000 1.052 146 V CA -0.388 61.983 62.300 0.119 0.000 0.885 146 V CB 1.976 33.918 31.823 0.198 0.000 0.999 146 V HN 0.807 nan 8.190 nan 0.000 0.424 147 S N 3.506 119.238 115.700 0.053 0.000 2.632 147 S HA 0.793 5.260 4.470 -0.004 0.000 0.289 147 S C -1.032 173.574 174.600 0.011 0.000 1.115 147 S CA -0.567 57.658 58.200 0.041 0.000 0.889 147 S CB 1.634 64.847 63.200 0.022 0.000 1.116 147 S HN 0.568 nan 8.310 nan 0.000 0.486 148 I N 3.182 123.763 120.570 0.019 0.000 2.521 148 I HA 0.286 4.453 4.170 -0.004 0.000 0.277 148 I C -2.053 174.064 176.117 -0.000 0.000 1.054 148 I CA -2.037 59.270 61.300 0.011 0.000 1.117 148 I CB 1.893 39.912 38.000 0.031 0.000 1.217 148 I HN 0.408 nan 8.210 nan 0.000 0.469 149 P HA -0.175 nan 4.420 nan 0.000 0.216 149 P C 0.681 177.830 177.300 -0.252 0.000 1.153 149 P CA 1.559 64.556 63.100 -0.172 0.000 0.858 149 P CB 0.063 31.612 31.700 -0.251 0.000 0.789 150 H N -1.101 118.000 119.070 0.051 0.000 2.591 150 H HA 0.476 5.029 4.556 -0.005 0.000 0.302 150 H C 1.048 176.419 175.328 0.071 0.000 1.163 150 H CA 0.122 56.206 56.048 0.059 0.000 1.049 150 H CB -0.205 29.592 29.762 0.058 0.000 1.543 150 H HN 0.126 nan 8.280 nan 0.000 0.523 151 G N 0.961 109.837 108.800 0.126 0.000 3.247 151 G HA2 0.328 4.286 3.960 -0.004 0.000 0.226 151 G HA3 0.328 4.286 3.960 -0.004 0.000 0.226 151 G C -2.595 172.375 174.900 0.118 0.000 1.220 151 G CA -1.152 44.027 45.100 0.132 0.000 0.875 151 G HN -0.039 nan 8.290 nan 0.000 0.606 152 P HA 0.161 nan 4.420 nan 0.000 0.274 152 P C -0.757 176.573 177.300 0.050 0.000 1.231 152 P CA -0.424 62.731 63.100 0.093 0.000 0.790 152 P CB 0.909 32.665 31.700 0.093 0.000 0.951 153 N N 1.942 120.661 118.700 0.032 0.000 2.971 153 N HA 0.206 4.943 4.740 -0.004 0.000 0.294 153 N C -0.587 174.923 175.510 0.001 0.000 1.210 153 N CA -0.157 52.900 53.050 0.012 0.000 1.157 153 N CB -1.055 37.435 38.487 0.006 0.000 1.450 153 N HN 0.242 nan 8.380 nan 0.000 0.527 154 V N -1.402 118.513 119.914 0.001 0.000 3.188 154 V HA 0.735 4.853 4.120 -0.004 0.000 0.305 154 V C -0.274 175.814 176.094 -0.009 0.000 1.232 154 V CA -0.814 61.475 62.300 -0.017 0.000 1.043 154 V CB 1.807 33.606 31.823 -0.041 0.000 1.068 154 V HN 0.140 nan 8.190 nan 0.000 0.439 155 T N 1.749 116.290 114.554 -0.021 0.000 2.893 155 T HA 0.817 5.164 4.350 -0.004 0.000 0.293 155 T C -0.686 173.997 174.700 -0.028 0.000 1.027 155 T CA -0.282 61.816 62.100 -0.005 0.000 0.988 155 T CB 1.567 70.436 68.868 0.002 0.000 1.043 155 T HN 1.776 nan 8.240 nan 0.000 0.461 156 V N 0.835 120.741 119.914 -0.013 0.000 2.971 156 V HA 0.723 4.840 4.120 -0.004 0.000 0.309 156 V C -0.593 175.502 176.094 0.001 0.000 1.130 156 V CA -1.490 60.778 62.300 -0.053 0.000 0.964 156 V CB 1.974 33.693 31.823 -0.174 0.000 1.029 156 V HN 0.845 nan 8.190 nan 0.000 0.427 157 R N 2.330 122.823 120.500 -0.010 0.000 2.216 157 R HA 0.778 5.115 4.340 -0.004 0.000 0.332 157 R C -0.162 176.158 176.300 0.033 0.000 1.056 157 R CA 0.544 56.662 56.100 0.030 0.000 0.901 157 R CB 0.724 31.035 30.300 0.018 0.000 1.039 157 R HN 1.289 nan 8.270 nan 0.000 0.456 158 A N 4.044 126.930 122.820 0.109 0.000 2.479 158 A HA 0.395 4.712 4.320 -0.004 0.000 0.296 158 A C -1.037 176.675 177.584 0.215 0.000 1.121 158 A CA -1.065 51.065 52.037 0.155 0.000 0.743 158 A CB 1.304 20.468 19.000 0.273 0.000 1.323 158 A HN 0.887 nan 8.150 nan 0.000 0.415 159 N N -0.179 118.654 118.700 0.221 0.000 2.513 159 N HA 0.486 5.224 4.740 -0.004 0.000 0.268 159 N C -1.006 174.690 175.510 0.310 0.000 1.180 159 N CA 0.432 53.615 53.050 0.222 0.000 0.948 159 N CB 0.607 39.204 38.487 0.183 0.000 1.083 159 N HN 0.494 nan 8.380 nan 0.000 0.455 160 I N 1.184 121.886 120.570 0.220 0.000 2.478 160 I HA 0.364 4.532 4.170 -0.004 0.000 0.287 160 I C -0.552 175.602 176.117 0.062 0.000 1.042 160 I CA -1.008 60.346 61.300 0.090 0.000 1.067 160 I CB 1.898 39.926 38.000 0.046 0.000 1.233 160 I HN 0.468 nan 8.210 nan 0.000 0.431 161 A N 5.180 127.969 122.820 -0.051 0.000 2.343 161 A HA 0.707 5.024 4.320 -0.004 0.000 0.305 161 A C 0.453 177.934 177.584 -0.171 0.000 1.308 161 A CA -0.403 51.605 52.037 -0.049 0.000 0.949 161 A CB 0.281 19.257 19.000 -0.041 0.000 1.148 161 A HN 0.821 nan 8.150 nan 0.000 0.545 162 A N 4.210 127.026 122.820 -0.007 0.000 2.457 162 A HA 0.473 4.790 4.320 -0.004 0.000 0.298 162 A C 0.242 177.794 177.584 -0.053 0.000 1.288 162 A CA -0.282 51.764 52.037 0.014 0.000 0.956 162 A CB -0.619 18.416 19.000 0.058 0.000 1.135 162 A HN 0.775 nan 8.150 nan 0.000 0.535 163 I N 3.650 124.129 120.570 -0.152 0.000 2.578 163 I HA -0.033 4.134 4.170 -0.004 0.000 0.286 163 I C 1.640 177.768 176.117 0.017 0.000 1.126 163 I CA 0.449 61.678 61.300 -0.119 0.000 1.380 163 I CB 0.573 38.438 38.000 -0.224 0.000 1.408 163 I HN 0.838 nan 8.210 nan 0.000 0.532 164 T N 1.645 116.233 114.554 0.056 0.000 3.040 164 T HA 0.231 4.578 4.350 -0.004 0.000 0.252 164 T C 0.553 175.294 174.700 0.069 0.000 1.064 164 T CA 0.060 62.184 62.100 0.041 0.000 1.110 164 T CB 0.248 69.139 68.868 0.038 0.000 0.921 164 T HN 0.564 nan 8.240 nan 0.000 0.480 165 E N 0.703 120.975 120.200 0.120 0.000 2.383 165 E HA 0.622 4.969 4.350 -0.004 0.000 0.275 165 E C -1.333 175.383 176.600 0.193 0.000 0.918 165 E CA -0.936 55.547 56.400 0.139 0.000 0.764 165 E CB 2.450 32.204 29.700 0.090 0.000 1.252 165 E HN 0.371 nan 8.360 nan 0.000 0.449 166 S N 0.585 116.414 115.700 0.215 0.000 2.588 166 S HA 0.621 5.088 4.470 -0.004 0.000 0.269 166 S C -1.738 172.990 174.600 0.213 0.000 1.157 166 S CA -0.967 57.361 58.200 0.214 0.000 0.824 166 S CB 2.190 65.500 63.200 0.184 0.000 1.126 166 S HN 0.475 nan 8.310 nan 0.000 0.464 167 D N 0.184 120.704 120.400 0.200 0.000 2.478 167 D HA 0.388 5.026 4.640 -0.004 0.000 0.240 167 D C -0.981 175.445 176.300 0.209 0.000 1.364 167 D CA -0.323 53.786 54.000 0.181 0.000 0.987 167 D CB 0.671 41.541 40.800 0.118 0.000 1.328 167 D HN 0.752 nan 8.370 nan 0.000 0.584 168 K N 1.912 122.448 120.400 0.227 0.000 3.069 168 K HA -0.254 4.063 4.320 -0.004 0.000 0.267 168 K C 0.180 176.927 176.600 0.245 0.000 1.082 168 K CA 0.651 57.072 56.287 0.223 0.000 0.782 168 K CB -1.370 31.234 32.500 0.174 0.000 1.230 168 K HN 0.421 nan 8.250 nan 0.000 0.488 169 F N 0.221 120.201 119.950 0.049 0.000 2.289 169 F HA 0.273 4.798 4.527 -0.004 0.000 0.280 169 F C 0.644 176.409 175.800 -0.058 0.000 1.045 169 F CA 0.083 58.056 58.000 -0.045 0.000 1.236 169 F CB 0.320 39.211 39.000 -0.182 0.000 1.116 169 F HN -0.052 nan 8.300 nan 0.000 0.550 170 F N 1.977 121.895 119.950 -0.053 0.000 2.471 170 F HA 0.294 4.819 4.527 -0.005 0.000 0.353 170 F C 0.031 175.746 175.800 -0.143 0.000 1.113 170 F CA -0.252 57.527 58.000 -0.369 0.000 1.262 170 F CB 0.344 39.118 39.000 -0.376 0.000 1.146 170 F HN -0.256 nan 8.300 nan 0.000 0.578 171 I N 2.450 122.866 120.570 -0.258 0.000 2.412 171 I HA 0.134 4.301 4.170 -0.004 0.000 0.296 171 I C 0.119 175.940 176.117 -0.494 0.000 0.987 171 I CA -0.622 60.516 61.300 -0.270 0.000 1.180 171 I CB 1.398 39.239 38.000 -0.265 0.000 1.340 171 I HN 0.587 nan 8.210 nan 0.000 0.455 172 N N 4.340 122.514 118.700 -0.877 0.000 2.411 172 N HA 0.017 4.755 4.740 -0.004 0.000 0.265 172 N C 0.987 176.201 175.510 -0.495 0.000 1.266 172 N CA 0.852 53.269 53.050 -1.055 0.000 0.889 172 N CB 0.388 38.153 38.487 -1.205 0.000 1.069 172 N HN 0.996 nan 8.380 nan 0.000 0.476 173 G N 2.047 110.633 108.800 -0.358 0.000 2.179 173 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.257 173 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.257 173 G C 0.901 175.656 174.900 -0.242 0.000 1.010 173 G CA 0.750 45.725 45.100 -0.208 0.000 0.736 173 G HN 0.755 nan 8.290 nan 0.000 0.513 174 S N -0.636 114.822 115.700 -0.404 0.000 2.414 174 S HA 0.019 4.486 4.470 -0.004 0.000 0.227 174 S C 1.477 175.886 174.600 -0.318 0.000 1.022 174 S CA 1.337 59.308 58.200 -0.382 0.000 0.958 174 S CB -0.126 62.636 63.200 -0.730 0.000 0.797 174 S HN 1.485 nan 8.310 nan 0.000 0.493 175 N N -0.004 118.402 118.700 -0.490 0.000 2.984 175 N HA -0.108 4.629 4.740 -0.004 0.000 0.227 175 N C -0.444 174.717 175.510 -0.581 0.000 0.903 175 N CA 1.421 54.204 53.050 -0.444 0.000 0.995 175 N CB -1.770 36.599 38.487 -0.196 0.000 1.065 175 N HN 0.880 nan 8.380 nan 0.000 0.585 176 W N -0.184 120.812 121.300 -0.506 0.000 2.627 176 W HA 0.721 5.378 4.660 -0.004 0.000 0.339 176 W C 0.074 176.466 176.519 -0.211 0.000 1.058 176 W CA -0.563 56.530 57.345 -0.419 0.000 1.223 176 W CB 0.650 29.931 29.460 -0.299 0.000 1.389 176 W HN -0.085 nan 8.180 nan 0.000 0.541 177 E N 1.480 121.822 120.200 0.237 0.000 2.601 177 E HA 0.340 4.687 4.350 -0.004 0.000 0.219 177 E C 0.538 177.411 176.600 0.455 0.000 0.964 177 E CA 0.038 56.528 56.400 0.149 0.000 1.050 177 E CB 1.459 31.147 29.700 -0.019 0.000 1.068 177 E HN 0.652 nan 8.360 nan 0.000 0.496 178 G N 0.027 109.152 108.800 0.542 0.000 2.606 178 G HA2 0.615 4.572 3.960 -0.004 0.000 0.300 178 G HA3 0.615 4.572 3.960 -0.004 0.000 0.300 178 G C -1.783 173.228 174.900 0.184 0.000 1.360 178 G CA -0.691 44.619 45.100 0.351 0.000 0.783 178 G HN 0.054 nan 8.290 nan 0.000 0.484 179 I N -0.356 120.287 120.570 0.121 0.000 2.619 179 I HA 0.647 4.814 4.170 -0.004 0.000 0.292 179 I C -1.612 174.624 176.117 0.198 0.000 1.100 179 I CA -1.216 60.126 61.300 0.070 0.000 1.043 179 I CB 2.178 40.289 38.000 0.185 0.000 1.239 179 I HN 0.464 nan 8.210 nan 0.000 0.420 180 L N 7.927 129.223 121.223 0.122 0.000 2.313 180 L HA 0.639 4.976 4.340 -0.004 0.000 0.273 180 L C -0.054 176.846 176.870 0.049 0.000 1.028 180 L CA -0.101 54.806 54.840 0.113 0.000 0.871 180 L CB 0.885 42.871 42.059 -0.122 0.000 1.242 180 L HN 0.614 nan 8.230 nan 0.000 0.434 181 G N 4.871 113.757 108.800 0.143 0.000 2.356 181 G HA2 0.357 4.315 3.960 -0.004 0.000 0.273 181 G HA3 0.357 4.315 3.960 -0.004 0.000 0.273 181 G C 0.423 175.352 174.900 0.048 0.000 1.213 181 G CA -0.370 44.798 45.100 0.113 0.000 0.955 181 G HN 0.733 nan 8.290 nan 0.000 0.454 182 L N 1.983 123.190 121.223 -0.026 0.000 2.607 182 L HA 0.270 4.608 4.340 -0.004 0.000 0.228 182 L C 1.814 178.681 176.870 -0.005 0.000 1.123 182 L CA -0.140 54.640 54.840 -0.100 0.000 0.890 182 L CB -0.052 41.766 42.059 -0.402 0.000 1.103 182 L HN 0.598 nan 8.230 nan 0.000 0.468 183 A N -0.990 121.801 122.820 -0.048 0.000 2.301 183 A HA 0.468 4.786 4.320 -0.004 0.000 0.287 183 A C -0.674 176.693 177.584 -0.361 0.000 1.274 183 A CA -0.212 51.622 52.037 -0.338 0.000 0.865 183 A CB 0.086 18.962 19.000 -0.206 0.000 1.324 183 A HN 0.084 nan 8.150 nan 0.000 0.508 184 Y N -1.730 118.475 120.300 -0.158 0.000 2.326 184 Y HA 0.426 4.973 4.550 -0.004 0.000 0.324 184 Y C 1.691 177.576 175.900 -0.025 0.000 1.291 184 Y CA 0.207 58.275 58.100 -0.053 0.000 1.348 184 Y CB 0.760 39.191 38.460 -0.049 0.000 1.294 184 Y HN 0.653 nan 8.280 nan 0.000 0.525 185 A N 0.513 123.446 122.820 0.189 0.000 2.024 185 A HA -0.249 4.069 4.320 -0.004 0.000 0.220 185 A C 1.960 179.587 177.584 0.072 0.000 1.164 185 A CA 1.966 54.068 52.037 0.107 0.000 0.643 185 A CB -0.813 18.249 19.000 0.102 0.000 0.806 185 A HN 0.955 nan 8.150 nan 0.000 0.451 186 E N 0.077 120.330 120.200 0.090 0.000 2.219 186 E HA -0.179 4.169 4.350 -0.004 0.000 0.198 186 E C 1.437 178.058 176.600 0.033 0.000 0.998 186 E CA 1.553 57.991 56.400 0.064 0.000 0.818 186 E CB -0.273 29.488 29.700 0.101 0.000 0.741 186 E HN 0.842 nan 8.360 nan 0.000 0.477 187 I N -2.896 117.659 120.570 -0.025 0.000 3.927 187 I HA 0.442 4.610 4.170 -0.004 0.000 0.332 187 I C 0.259 176.319 176.117 -0.095 0.000 1.485 187 I CA -0.644 60.583 61.300 -0.121 0.000 1.131 187 I CB 0.619 38.391 38.000 -0.379 0.000 1.092 187 I HN -0.081 nan 8.210 nan 0.000 0.410 188 A N 1.934 124.731 122.820 -0.038 0.000 2.363 188 A HA 0.671 4.988 4.320 -0.004 0.000 0.270 188 A C 0.024 177.578 177.584 -0.049 0.000 1.121 188 A CA -0.449 51.577 52.037 -0.018 0.000 0.800 188 A CB 0.447 19.467 19.000 0.033 0.000 1.052 188 A HN 0.315 nan 8.150 nan 0.000 0.493 189 R N 2.629 123.082 120.500 -0.078 0.000 2.486 189 R HA 0.398 4.736 4.340 -0.004 0.000 0.286 189 R C -2.124 174.153 176.300 -0.039 0.000 0.999 189 R CA -2.627 53.398 56.100 -0.125 0.000 0.993 189 R CB 0.362 30.493 30.300 -0.281 0.000 1.084 189 R HN 0.510 nan 8.270 nan 0.000 0.487 190 P HA -0.032 nan 4.420 nan 0.000 0.231 190 P C -0.636 176.633 177.300 -0.052 0.000 1.168 190 P CA 0.897 63.956 63.100 -0.067 0.000 0.779 190 P CB 0.408 32.096 31.700 -0.021 0.000 0.844 191 D N -2.071 118.316 120.400 -0.023 0.000 2.665 191 D HA 0.059 4.696 4.640 -0.004 0.000 0.287 191 D C -0.141 176.161 176.300 0.003 0.000 1.266 191 D CA -0.633 53.359 54.000 -0.014 0.000 0.830 191 D CB -0.379 40.418 40.800 -0.005 0.000 1.356 191 D HN -0.294 nan 8.370 nan 0.000 0.437 192 D N -1.001 119.404 120.400 0.008 0.000 2.378 192 D HA -0.094 4.543 4.640 -0.004 0.000 0.227 192 D C 1.293 177.611 176.300 0.030 0.000 1.012 192 D CA 0.952 54.965 54.000 0.021 0.000 0.905 192 D CB -0.356 40.456 40.800 0.020 0.000 0.895 192 D HN 0.281 nan 8.370 nan 0.000 0.532 193 S N -0.665 115.051 115.700 0.026 0.000 2.527 193 S HA -0.014 4.454 4.470 -0.004 0.000 0.222 193 S C 0.780 175.404 174.600 0.040 0.000 0.985 193 S CA -0.567 57.651 58.200 0.029 0.000 0.921 193 S CB -0.488 62.725 63.200 0.023 0.000 0.772 193 S HN 0.231 nan 8.310 nan 0.000 0.529 194 L N 3.129 124.380 121.223 0.047 0.000 2.334 194 L HA 0.382 4.719 4.340 -0.004 0.000 0.286 194 L C 0.176 177.092 176.870 0.076 0.000 1.108 194 L CA -0.183 54.695 54.840 0.064 0.000 0.875 194 L CB 0.216 42.319 42.059 0.073 0.000 1.246 194 L HN 0.258 nan 8.230 nan 0.000 0.439 195 E N 6.397 126.640 120.200 0.071 0.000 2.498 195 E HA 0.039 4.387 4.350 -0.004 0.000 0.252 195 E C -2.085 174.573 176.600 0.097 0.000 1.025 195 E CA -1.344 55.100 56.400 0.072 0.000 0.938 195 E CB 0.511 30.239 29.700 0.047 0.000 0.947 195 E HN 0.407 nan 8.360 nan 0.000 0.478 196 P HA -0.067 nan 4.420 nan 0.000 0.270 196 P C 0.055 177.439 177.300 0.140 0.000 1.223 196 P CA -0.073 63.115 63.100 0.147 0.000 0.785 196 P CB 0.386 32.163 31.700 0.128 0.000 0.923 197 F N 1.757 121.726 119.950 0.032 0.000 2.091 197 F HA -0.245 4.279 4.527 -0.005 0.000 0.299 197 F C 1.979 177.751 175.800 -0.047 0.000 1.103 197 F CA 1.562 59.524 58.000 -0.064 0.000 1.228 197 F CB -0.669 38.185 39.000 -0.243 0.000 0.984 197 F HN 0.193 nan 8.300 nan 0.000 0.477 198 F N 1.295 121.211 119.950 -0.056 0.000 2.234 198 F HA -0.146 4.378 4.527 -0.005 0.000 0.299 198 F C 1.948 177.661 175.800 -0.146 0.000 1.087 198 F CA 2.039 59.958 58.000 -0.135 0.000 1.340 198 F CB -0.596 38.401 39.000 -0.006 0.000 1.031 198 F HN 0.006 nan 8.300 nan 0.000 0.500 199 D N -1.046 119.384 120.400 0.050 0.000 2.144 199 D HA -0.157 4.480 4.640 -0.004 0.000 0.200 199 D C 2.381 178.604 176.300 -0.129 0.000 0.978 199 D CA 1.554 55.563 54.000 0.016 0.000 0.833 199 D CB -0.229 40.615 40.800 0.074 0.000 0.961 199 D HN 0.129 nan 8.370 nan 0.000 0.470 200 S N 0.131 115.701 115.700 -0.217 0.000 2.368 200 S HA -0.101 4.367 4.470 -0.004 0.000 0.224 200 S C 1.783 176.149 174.600 -0.391 0.000 1.029 200 S CA 0.311 58.353 58.200 -0.264 0.000 0.988 200 S CB -0.273 62.771 63.200 -0.259 0.000 0.838 200 S HN 0.180 nan 8.310 nan 0.000 0.462 201 L N 1.901 122.726 121.223 -0.664 0.000 2.012 201 L HA -0.076 4.262 4.340 -0.004 0.000 0.210 201 L C 2.181 178.784 176.870 -0.446 0.000 1.073 201 L CA 1.695 56.127 54.840 -0.680 0.000 0.748 201 L CB -0.674 40.783 42.059 -1.003 0.000 0.891 201 L HN 0.129 nan 8.230 nan 0.000 0.431 202 V N -0.498 119.156 119.914 -0.434 0.000 2.358 202 V HA -0.279 3.838 4.120 -0.004 0.000 0.246 202 V C 2.634 178.656 176.094 -0.119 0.000 1.047 202 V CA 2.064 64.224 62.300 -0.234 0.000 1.035 202 V CB -0.598 31.143 31.823 -0.137 0.000 0.658 202 V HN 0.467 nan 8.190 nan 0.000 0.452 203 K N -0.514 119.815 120.400 -0.119 0.000 2.148 203 K HA -0.147 4.171 4.320 -0.004 0.000 0.204 203 K C 2.144 178.697 176.600 -0.079 0.000 1.050 203 K CA 1.286 57.532 56.287 -0.068 0.000 0.942 203 K CB 0.010 32.475 32.500 -0.059 0.000 0.724 203 K HN 0.515 nan 8.250 nan 0.000 0.446 204 Q N -0.531 119.192 119.800 -0.127 0.000 2.402 204 Q HA 0.016 4.353 4.340 -0.004 0.000 0.206 204 Q C 0.373 176.275 176.000 -0.164 0.000 0.919 204 Q CA 0.700 56.425 55.803 -0.130 0.000 0.923 204 Q CB 1.087 29.743 28.738 -0.137 0.000 1.048 204 Q HN 0.328 nan 8.270 nan 0.000 0.515 205 T N -4.122 110.329 114.554 -0.173 0.000 2.724 205 T HA 0.279 4.627 4.350 -0.004 0.000 0.274 205 T C -0.000 174.623 174.700 -0.128 0.000 0.984 205 T CA -0.741 61.236 62.100 -0.206 0.000 1.024 205 T CB 0.856 69.630 68.868 -0.156 0.000 1.320 205 T HN 0.103 nan 8.240 nan 0.000 0.555 206 H N -1.097 117.949 119.070 -0.040 0.000 2.505 206 H HA 0.457 5.010 4.556 -0.005 0.000 0.286 206 H C -0.044 175.282 175.328 -0.003 0.000 1.072 206 H CA -0.578 55.459 56.048 -0.018 0.000 1.141 206 H CB 0.444 30.201 29.762 -0.008 0.000 1.550 206 H HN 0.191 nan 8.280 nan 0.000 0.547 207 V N 3.709 123.667 119.914 0.074 0.000 2.485 207 V HA 0.004 4.121 4.120 -0.004 0.000 0.287 207 V C -1.788 174.357 176.094 0.085 0.000 1.022 207 V CA -1.331 61.008 62.300 0.064 0.000 1.067 207 V CB 0.381 32.188 31.823 -0.026 0.000 0.967 207 V HN 0.208 nan 8.190 nan 0.000 0.479 208 P HA -0.009 nan 4.420 nan 0.000 0.266 208 P C -0.013 177.421 177.300 0.222 0.000 1.193 208 P CA -0.083 63.115 63.100 0.162 0.000 0.770 208 P CB 0.295 32.105 31.700 0.182 0.000 0.836 209 N N 2.909 121.745 118.700 0.227 0.000 3.050 209 N HA 0.222 4.959 4.740 -0.004 0.000 0.289 209 N C -0.828 174.895 175.510 0.354 0.000 1.209 209 N CA 0.064 53.324 53.050 0.351 0.000 1.154 209 N CB -1.284 37.359 38.487 0.259 0.000 1.444 209 N HN 0.341 nan 8.380 nan 0.000 0.529 210 L N -0.671 120.815 121.223 0.437 0.000 2.731 210 L HA 0.644 4.981 4.340 -0.004 0.000 0.256 210 L C -1.759 175.262 176.870 0.250 0.000 0.947 210 L CA -1.163 53.787 54.840 0.183 0.000 0.914 210 L CB 0.916 43.016 42.059 0.069 0.000 1.470 210 L HN 0.006 nan 8.230 nan 0.000 0.421 211 F N 0.118 120.016 119.950 -0.087 0.000 2.643 211 F HA 0.972 5.496 4.527 -0.005 0.000 0.314 211 F C -0.863 174.862 175.800 -0.125 0.000 1.096 211 F CA -0.468 57.468 58.000 -0.107 0.000 0.953 211 F CB 1.695 40.554 39.000 -0.235 0.000 1.345 211 F HN 0.654 nan 8.300 nan 0.000 0.468 212 S N 1.597 117.305 115.700 0.013 0.000 2.548 212 S HA 0.841 5.308 4.470 -0.004 0.000 0.286 212 S C -1.395 173.211 174.600 0.011 0.000 1.098 212 S CA -0.853 57.235 58.200 -0.187 0.000 0.930 212 S CB 1.997 64.879 63.200 -0.531 0.000 1.070 212 S HN 0.793 nan 8.310 nan 0.000 0.480 213 L N 1.837 123.034 121.223 -0.044 0.000 2.349 213 L HA 0.537 4.874 4.340 -0.004 0.000 0.278 213 L C -0.380 176.512 176.870 0.036 0.000 0.996 213 L CA -0.346 54.511 54.840 0.029 0.000 0.825 213 L CB 1.963 44.053 42.059 0.052 0.000 1.243 213 L HN 0.726 nan 8.230 nan 0.000 0.412 214 Q N 5.141 124.998 119.800 0.094 0.000 2.462 214 Q HA 0.453 4.790 4.340 -0.004 0.000 0.247 214 Q C -1.563 174.369 176.000 -0.113 0.000 1.044 214 Q CA -0.536 55.319 55.803 0.087 0.000 0.803 214 Q CB 1.116 29.922 28.738 0.114 0.000 1.190 214 Q HN 0.629 nan 8.270 nan 0.000 0.507 215 L N 3.614 124.710 121.223 -0.210 0.000 2.264 215 L HA 0.463 4.800 4.340 -0.004 0.000 0.289 215 L C -0.409 176.336 176.870 -0.209 0.000 1.044 215 L CA -0.751 53.804 54.840 -0.475 0.000 0.807 215 L CB 1.081 42.705 42.059 -0.725 0.000 1.192 215 L HN 0.635 nan 8.230 nan 0.000 0.425 216 C N 2.517 121.773 119.300 -0.074 0.000 2.366 216 C HA 0.659 5.116 4.460 -0.004 0.000 0.345 216 C C 1.248 176.377 174.990 0.232 0.000 1.209 216 C CA -0.664 58.349 59.018 -0.009 0.000 2.050 216 C CB 0.988 28.622 27.740 -0.176 0.000 2.359 216 C HN 0.961 nan 8.230 nan 0.000 0.527 217 G N 1.034 109.998 108.800 0.273 0.000 2.516 217 G HA2 0.522 4.479 3.960 -0.004 0.000 0.276 217 G HA3 0.522 4.479 3.960 -0.004 0.000 0.276 217 G C 0.072 175.162 174.900 0.318 0.000 1.390 217 G CA 0.094 45.368 45.100 0.291 0.000 1.050 217 G HN 1.159 nan 8.290 nan 0.000 0.519 218 A N -2.574 120.342 122.820 0.160 0.000 2.313 218 A HA 0.586 4.903 4.320 -0.004 0.000 0.261 218 A C 1.424 178.927 177.584 -0.135 0.000 1.090 218 A CA 0.980 53.050 52.037 0.055 0.000 0.807 218 A CB 0.071 19.081 19.000 0.016 0.000 1.055 218 A HN 2.462 nan 8.150 nan 0.000 0.492 219 G N -1.326 107.360 108.800 -0.190 0.000 2.213 219 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.236 219 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.236 219 G C -0.005 174.604 174.900 -0.485 0.000 0.991 219 G CA 0.207 45.070 45.100 -0.394 0.000 0.629 219 G HN 0.660 nan 8.290 nan 0.000 0.517 220 F N 2.119 122.040 119.950 -0.048 0.000 2.385 220 F HA 0.563 5.087 4.527 -0.005 0.000 0.336 220 F C -1.536 174.242 175.800 -0.037 0.000 1.100 220 F CA -2.243 55.727 58.000 -0.049 0.000 1.116 220 F CB 0.707 39.679 39.000 -0.047 0.000 1.166 220 F HN -0.171 nan 8.300 nan 0.000 0.511 221 P HA 0.156 nan 4.420 nan 0.000 0.263 221 P C -0.747 176.592 177.300 0.064 0.000 1.195 221 P CA 0.295 63.434 63.100 0.065 0.000 0.762 221 P CB 0.394 32.122 31.700 0.047 0.000 0.799 222 L N 2.537 123.784 121.223 0.040 0.000 2.256 222 L HA 0.586 4.923 4.340 -0.004 0.000 0.261 222 L C 0.484 177.363 176.870 0.016 0.000 1.022 222 L CA -0.874 53.982 54.840 0.026 0.000 0.828 222 L CB 1.667 43.741 42.059 0.025 0.000 1.374 222 L HN 0.378 nan 8.230 nan 0.000 0.436 229 A N 1.438 124.295 122.820 0.062 0.000 2.306 229 A HA 0.709 5.027 4.320 -0.004 0.000 0.289 229 A C -0.029 177.558 177.584 0.006 0.000 0.993 229 A CA 0.021 52.075 52.037 0.028 0.000 0.548 229 A CB -0.267 18.744 19.000 0.019 0.000 1.524 229 A HN 2.333 nan 8.150 nan 0.000 0.627 230 S N -1.253 114.447 115.700 0.001 0.000 3.314 230 S HA 0.335 4.803 4.470 -0.004 0.000 0.833 230 S C 0.871 175.458 174.600 -0.022 0.000 1.013 230 S CA 0.848 59.044 58.200 -0.006 0.000 1.246 230 S CB -2.276 60.916 63.200 -0.013 0.000 1.104 230 S HN 3.154 nan 8.310 nan 0.000 0.378 231 V N 0.843 120.770 119.914 0.022 0.000 3.532 231 V HA 0.344 4.461 4.120 -0.004 0.000 0.505 231 V C 0.784 176.895 176.094 0.029 0.000 0.682 231 V CA 1.297 63.628 62.300 0.051 0.000 2.056 231 V CB -1.249 30.573 31.823 -0.002 0.000 2.484 231 V HN 2.728 nan 8.190 nan 0.000 0.509 232 G N 2.779 111.653 108.800 0.123 0.000 3.086 232 G HA2 1.250 5.208 3.960 -0.004 0.000 0.282 232 G HA3 1.250 5.208 3.960 -0.004 0.000 0.282 232 G C 0.091 175.077 174.900 0.143 0.000 1.343 232 G CA -0.226 44.928 45.100 0.089 0.000 0.895 232 G HN 2.900 nan 8.290 nan 0.000 0.557 233 G N -1.802 107.021 108.800 0.037 0.000 2.321 233 G HA2 0.556 4.514 3.960 -0.004 0.000 0.296 233 G HA3 0.556 4.514 3.960 -0.004 0.000 0.296 233 G C -1.443 173.436 174.900 -0.035 0.000 1.287 233 G CA 0.163 45.243 45.100 -0.033 0.000 0.846 233 G HN 1.251 nan 8.290 nan 0.000 0.508 234 S N -0.373 115.307 115.700 -0.034 0.000 2.541 234 S HA 0.693 5.160 4.470 -0.004 0.000 0.280 234 S C -0.605 174.016 174.600 0.035 0.000 1.112 234 S CA -0.511 57.695 58.200 0.010 0.000 0.925 234 S CB 1.751 64.966 63.200 0.026 0.000 1.067 234 S HN 0.800 nan 8.310 nan 0.000 0.479 235 M N 4.384 124.012 119.600 0.046 0.000 2.018 235 M HA 0.465 4.942 4.480 -0.004 0.000 0.311 235 M C -1.777 174.581 176.300 0.096 0.000 0.928 235 M CA -0.682 54.654 55.300 0.060 0.000 0.911 235 M CB 0.250 32.854 32.600 0.007 0.000 1.447 235 M HN 0.463 nan 8.290 nan 0.000 0.407 236 I N 6.576 127.210 120.570 0.107 0.000 2.291 236 I HA 0.257 4.424 4.170 -0.004 0.000 0.292 236 I C -0.153 176.029 176.117 0.108 0.000 1.064 236 I CA -0.321 61.017 61.300 0.062 0.000 1.269 236 I CB 0.222 38.186 38.000 -0.061 0.000 1.418 236 I HN 0.706 nan 8.210 nan 0.000 0.485 237 I N 5.417 126.102 120.570 0.192 0.000 2.312 237 I HA 0.386 4.553 4.170 -0.004 0.000 0.291 237 I C 1.164 177.473 176.117 0.321 0.000 1.031 237 I CA 0.223 61.708 61.300 0.309 0.000 1.293 237 I CB 1.029 39.206 38.000 0.296 0.000 1.403 237 I HN 0.856 nan 8.210 nan 0.000 0.484 238 G N 3.740 112.753 108.800 0.354 0.000 2.144 238 G HA2 -0.005 3.952 3.960 -0.004 0.000 0.218 238 G HA3 -0.005 3.952 3.960 -0.004 0.000 0.218 238 G C 0.189 175.263 174.900 0.290 0.000 0.988 238 G CA -0.284 45.021 45.100 0.341 0.000 0.659 238 G HN 1.224 nan 8.290 nan 0.000 0.522 239 G N -1.266 107.529 108.800 -0.008 0.000 2.325 239 G HA2 0.571 4.528 3.960 -0.004 0.000 0.295 239 G HA3 0.571 4.528 3.960 -0.004 0.000 0.295 239 G C -1.629 173.029 174.900 -0.403 0.000 1.274 239 G CA -0.304 44.668 45.100 -0.213 0.000 0.857 239 G HN 0.820 nan 8.290 nan 0.000 0.499 240 I N 1.071 121.467 120.570 -0.290 0.000 2.436 240 I HA 0.338 4.506 4.170 -0.004 0.000 0.289 240 I C -1.274 174.903 176.117 0.100 0.000 1.010 240 I CA -0.630 60.668 61.300 -0.003 0.000 1.098 240 I CB 2.222 40.300 38.000 0.129 0.000 1.266 240 I HN 0.364 nan 8.210 nan 0.000 0.434 241 D N 5.448 125.939 120.400 0.153 0.000 2.373 241 D HA 0.186 4.823 4.640 -0.004 0.000 0.227 241 D C 0.889 177.268 176.300 0.132 0.000 1.091 241 D CA -0.163 53.944 54.000 0.177 0.000 0.840 241 D CB 0.860 41.706 40.800 0.077 0.000 1.060 241 D HN 0.580 nan 8.370 nan 0.000 0.502 242 H N 1.538 120.626 119.070 0.031 0.000 2.521 242 H HA -0.090 4.464 4.556 -0.003 0.000 0.286 242 H C 1.832 176.940 175.328 -0.366 0.000 1.034 242 H CA 0.969 56.889 56.048 -0.213 0.000 1.278 242 H CB 0.581 30.250 29.762 -0.156 0.000 1.386 242 H HN 0.377 nan 8.280 nan 0.000 0.567 243 S N 0.681 116.325 115.700 -0.093 0.000 2.522 243 S HA 0.002 4.470 4.470 -0.004 0.000 0.227 243 S C 1.770 176.255 174.600 -0.192 0.000 0.986 243 S CA 0.145 58.267 58.200 -0.130 0.000 0.929 243 S CB -0.357 62.808 63.200 -0.058 0.000 0.769 243 S HN 0.307 nan 8.310 nan 0.000 0.529 244 L N 0.572 121.628 121.223 -0.279 0.000 2.591 244 L HA 0.335 4.672 4.340 -0.004 0.000 0.228 244 L C 0.331 177.019 176.870 -0.305 0.000 1.133 244 L CA -0.236 54.384 54.840 -0.367 0.000 0.880 244 L CB -0.493 41.186 42.059 -0.633 0.000 1.033 244 L HN 0.608 nan 8.230 nan 0.000 0.450 245 Y N -2.325 117.771 120.300 -0.340 0.000 2.638 245 Y HA 0.652 5.201 4.550 -0.000 0.000 0.335 245 Y C -0.471 175.378 175.900 -0.085 0.000 1.155 245 Y CA -1.409 56.579 58.100 -0.187 0.000 1.046 245 Y CB 0.996 39.366 38.460 -0.151 0.000 1.303 245 Y HN -0.089 nan 8.280 nan 0.000 0.460 246 T N -0.708 113.907 114.554 0.102 0.000 2.930 246 T HA 0.798 5.145 4.350 -0.004 0.000 0.290 246 T C 0.433 175.240 174.700 0.178 0.000 1.052 246 T CA -0.284 61.832 62.100 0.026 0.000 1.017 246 T CB 1.092 69.971 68.868 0.017 0.000 1.137 246 T HN 2.298 nan 8.240 nan 0.000 0.511 247 G N 1.433 110.299 108.800 0.111 0.000 2.598 247 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.244 247 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.244 247 G C -0.178 174.852 174.900 0.217 0.000 1.302 247 G CA -0.231 44.960 45.100 0.152 0.000 0.903 247 G HN 1.245 nan 8.290 nan 0.000 0.575 248 S N -0.510 115.297 115.700 0.178 0.000 2.578 248 S HA 0.627 5.094 4.470 -0.004 0.000 0.283 248 S C 0.407 174.984 174.600 -0.039 0.000 1.195 248 S CA -0.525 57.706 58.200 0.052 0.000 1.050 248 S CB 1.465 64.617 63.200 -0.080 0.000 1.012 248 S HN 0.632 nan 8.310 nan 0.000 0.511 249 L N 2.520 123.593 121.223 -0.250 0.000 2.290 249 L HA 0.347 4.684 4.340 -0.004 0.000 0.284 249 L C -1.089 175.386 176.870 -0.658 0.000 1.078 249 L CA -0.245 54.306 54.840 -0.481 0.000 0.815 249 L CB 0.458 42.160 42.059 -0.596 0.000 1.162 249 L HN 0.659 nan 8.230 nan 0.000 0.435 250 W N 3.113 123.974 121.300 -0.730 0.000 2.520 250 W HA 0.449 5.106 4.660 -0.004 0.000 0.323 250 W C -0.702 175.226 176.519 -0.984 0.000 1.062 250 W CA -0.204 56.597 57.345 -0.906 0.000 1.215 250 W CB 1.007 29.562 29.460 -1.508 0.000 1.340 250 W HN 0.214 nan 8.180 nan 0.000 0.516 251 Y N 1.340 121.538 120.300 -0.169 0.000 2.393 251 Y HA 0.527 5.074 4.550 -0.005 0.000 0.341 251 Y C 0.450 176.560 175.900 0.351 0.000 0.988 251 Y CA -0.869 57.262 58.100 0.051 0.000 1.078 251 Y CB 2.284 40.728 38.460 -0.026 0.000 1.203 251 Y HN 0.170 nan 8.280 nan 0.000 0.453 252 T N 4.861 119.731 114.554 0.527 0.000 2.841 252 T HA 0.517 4.864 4.350 -0.004 0.000 0.283 252 T C -2.897 171.965 174.700 0.270 0.000 1.000 252 T CA -2.657 59.691 62.100 0.413 0.000 0.977 252 T CB 1.097 70.169 68.868 0.340 0.000 0.979 252 T HN 0.226 nan 8.240 nan 0.000 0.446 253 P HA 0.274 nan 4.420 nan 0.000 0.269 253 P C -0.457 176.944 177.300 0.169 0.000 1.209 253 P CA -0.204 62.992 63.100 0.160 0.000 0.776 253 P CB 0.306 32.081 31.700 0.124 0.000 0.876 254 I N 3.294 123.967 120.570 0.172 0.000 2.363 254 I HA 0.141 4.308 4.170 -0.004 0.000 0.292 254 I C 2.001 178.212 176.117 0.157 0.000 1.075 254 I CA -0.044 61.382 61.300 0.210 0.000 1.333 254 I CB 0.488 38.641 38.000 0.255 0.000 1.415 254 I HN 0.440 nan 8.210 nan 0.000 0.502 255 R N 5.898 126.502 120.500 0.174 0.000 2.096 255 R HA -0.002 4.335 4.340 -0.004 0.000 0.235 255 R C 0.742 177.096 176.300 0.089 0.000 1.127 255 R CA 1.239 57.419 56.100 0.133 0.000 0.968 255 R CB 0.300 30.698 30.300 0.162 0.000 0.861 255 R HN 0.628 nan 8.270 nan 0.000 0.440 256 R N -0.125 120.454 120.500 0.132 0.000 2.594 256 R HA 0.098 4.435 4.340 -0.004 0.000 0.265 256 R C -1.668 174.677 176.300 0.075 0.000 1.070 256 R CA -0.504 55.608 56.100 0.020 0.000 0.909 256 R CB 1.514 31.738 30.300 -0.126 0.000 1.243 256 R HN 0.027 nan 8.270 nan 0.000 0.455 257 E N 4.515 124.591 120.200 -0.208 0.000 1.856 257 E HA 0.100 4.447 4.350 -0.004 0.000 0.263 257 E C -0.264 176.219 176.600 -0.194 0.000 1.137 257 E CA -0.001 55.993 56.400 -0.676 0.000 1.007 257 E CB 0.273 29.272 29.700 -1.168 0.000 1.117 257 E HN 0.496 nan 8.360 nan 0.000 0.438 258 W N 1.908 123.126 121.300 -0.137 0.000 4.757 258 W HA 0.165 4.822 4.660 -0.005 0.000 0.172 258 W C -0.453 175.983 176.519 -0.139 0.000 3.206 258 W CA -0.192 57.096 57.345 -0.095 0.000 1.735 258 W CB -0.416 28.951 29.460 -0.155 0.000 1.720 258 W HN 0.048 nan 8.180 nan 0.000 0.705 259 Y N 0.571 120.650 120.300 -0.369 0.000 2.344 259 Y HA 0.378 4.926 4.550 -0.005 0.000 0.330 259 Y C -0.162 175.696 175.900 -0.070 0.000 1.330 259 Y CA -0.684 57.231 58.100 -0.309 0.000 1.479 259 Y CB 0.053 38.208 38.460 -0.509 0.000 1.428 259 Y HN -0.188 nan 8.280 nan 0.000 0.544 260 Y N 0.880 121.388 120.300 0.347 0.000 2.632 260 Y HA 0.117 4.665 4.550 -0.004 0.000 0.336 260 Y C 0.385 176.450 175.900 0.277 0.000 1.237 260 Y CA -0.297 58.024 58.100 0.368 0.000 1.595 260 Y CB -0.216 38.481 38.460 0.396 0.000 1.508 260 Y HN 0.418 nan 8.280 nan 0.000 0.480 261 E N 2.902 123.332 120.200 0.385 0.000 2.289 261 E HA 0.439 4.787 4.350 -0.004 0.000 0.278 261 E C -0.645 176.120 176.600 0.276 0.000 1.032 261 E CA -0.475 56.118 56.400 0.322 0.000 0.854 261 E CB 0.874 30.854 29.700 0.468 0.000 1.046 261 E HN 0.451 nan 8.360 nan 0.000 0.409 262 V N 1.585 121.624 119.914 0.208 0.000 3.119 262 V HA 0.620 4.737 4.120 -0.004 0.000 0.311 262 V C -0.781 175.386 176.094 0.122 0.000 1.259 262 V CA -0.996 61.400 62.300 0.161 0.000 1.067 262 V CB 1.880 33.786 31.823 0.138 0.000 1.123 262 V HN 0.512 nan 8.190 nan 0.000 0.463 263 I N 1.641 122.259 120.570 0.080 0.000 2.447 263 I HA 0.507 4.675 4.170 -0.004 0.000 0.287 263 I C -0.564 175.556 176.117 0.004 0.000 1.023 263 I CA -0.464 60.877 61.300 0.067 0.000 1.083 263 I CB 1.621 39.667 38.000 0.077 0.000 1.245 263 I HN 0.598 nan 8.210 nan 0.000 0.434 264 I N 6.404 126.983 120.570 0.015 0.000 2.365 264 I HA 0.174 4.342 4.170 -0.004 0.000 0.291 264 I C 1.166 177.303 176.117 0.033 0.000 1.004 264 I CA -0.248 61.025 61.300 -0.046 0.000 1.311 264 I CB 1.715 39.673 38.000 -0.071 0.000 1.401 264 I HN 0.483 nan 8.210 nan 0.000 0.491 265 V N 2.758 122.657 119.914 -0.025 0.000 3.605 265 V HA 0.430 4.547 4.120 -0.004 0.000 0.284 265 V C 0.436 176.523 176.094 -0.011 0.000 1.386 265 V CA -0.019 62.293 62.300 0.020 0.000 1.053 265 V CB -0.113 31.698 31.823 -0.020 0.000 0.857 265 V HN 0.881 nan 8.190 nan 0.000 0.436 266 R N -0.462 119.952 120.500 -0.143 0.000 2.728 266 R HA 0.651 4.988 4.340 -0.004 0.000 0.259 266 R C -2.563 173.513 176.300 -0.373 0.000 1.057 266 R CA -0.350 55.587 56.100 -0.272 0.000 0.908 266 R CB 2.455 32.402 30.300 -0.589 0.000 1.259 266 R HN 0.023 nan 8.270 nan 0.000 0.472 267 V N 2.777 122.439 119.914 -0.420 0.000 2.623 267 V HA 0.458 4.575 4.120 -0.004 0.000 0.304 267 V C -0.868 175.151 176.094 -0.125 0.000 1.054 267 V CA -0.722 61.380 62.300 -0.329 0.000 0.882 267 V CB 1.968 33.438 31.823 -0.589 0.000 1.002 267 V HN 0.766 nan 8.190 nan 0.000 0.424 268 E N 4.698 124.881 120.200 -0.027 0.000 2.256 268 E HA 0.627 4.974 4.350 -0.004 0.000 0.267 268 E C -1.437 175.163 176.600 -0.001 0.000 0.892 268 E CA -0.884 55.518 56.400 0.003 0.000 0.775 268 E CB 2.890 32.628 29.700 0.063 0.000 1.207 268 E HN 0.393 nan 8.360 nan 0.000 0.420 269 I N 2.855 123.430 120.570 0.008 0.000 2.411 269 I HA 0.191 4.359 4.170 -0.004 0.000 0.284 269 I C -0.162 175.978 176.117 0.039 0.000 1.012 269 I CA -0.691 60.622 61.300 0.023 0.000 1.119 269 I CB 0.917 38.926 38.000 0.015 0.000 1.261 269 I HN 0.588 nan 8.210 nan 0.000 0.448 270 N N 4.949 123.683 118.700 0.057 0.000 2.727 270 N HA -0.201 4.536 4.740 -0.004 0.000 0.249 270 N C 1.131 176.666 175.510 0.043 0.000 1.048 270 N CA 1.407 54.493 53.050 0.059 0.000 0.714 270 N CB -0.806 37.719 38.487 0.063 0.000 0.959 270 N HN 1.134 nan 8.380 nan 0.000 0.544 271 G N -1.242 107.582 108.800 0.041 0.000 2.162 271 G HA2 -0.354 3.603 3.960 -0.004 0.000 0.260 271 G HA3 -0.354 3.603 3.960 -0.004 0.000 0.260 271 G C -0.130 174.786 174.900 0.026 0.000 0.976 271 G CA 0.809 45.933 45.100 0.040 0.000 0.655 271 G HN 0.793 nan 8.290 nan 0.000 0.533 272 Q N 1.075 120.886 119.800 0.018 0.000 2.348 272 Q HA 0.535 4.873 4.340 -0.004 0.000 0.265 272 Q C -0.284 175.714 176.000 -0.003 0.000 0.998 272 Q CA -0.792 55.014 55.803 0.006 0.000 0.831 272 Q CB 1.046 29.788 28.738 0.007 0.000 1.251 272 Q HN 0.201 nan 8.270 nan 0.000 0.456 273 D N 3.713 124.103 120.400 -0.018 0.000 2.493 273 D HA -0.076 4.562 4.640 -0.004 0.000 0.240 273 D C 0.593 176.895 176.300 0.003 0.000 1.142 273 D CA 0.129 54.113 54.000 -0.027 0.000 0.872 273 D CB 1.008 41.781 40.800 -0.045 0.000 1.173 273 D HN 0.712 nan 8.370 nan 0.000 0.467 274 L N 4.142 125.382 121.223 0.030 0.000 2.191 274 L HA -0.104 4.233 4.340 -0.004 0.000 0.212 274 L C 1.071 177.976 176.870 0.059 0.000 1.103 274 L CA 1.298 56.175 54.840 0.063 0.000 0.769 274 L CB -0.462 41.678 42.059 0.135 0.000 0.908 274 L HN 0.617 nan 8.230 nan 0.000 0.438 275 K N -0.364 120.072 120.400 0.060 0.000 3.239 275 K HA -0.196 4.121 4.320 -0.004 0.000 0.270 275 K C -0.301 176.292 176.600 -0.011 0.000 1.083 275 K CA 0.474 56.772 56.287 0.017 0.000 0.782 275 K CB -1.749 30.749 32.500 -0.004 0.000 1.290 275 K HN 0.315 nan 8.250 nan 0.000 0.474 276 M N 0.136 119.717 119.600 -0.032 0.000 2.662 276 M HA 0.220 4.698 4.480 -0.004 0.000 0.310 276 M C 0.018 176.164 176.300 -0.257 0.000 1.204 276 M CA -0.979 54.215 55.300 -0.177 0.000 0.891 276 M CB 1.462 33.873 32.600 -0.316 0.000 1.732 276 M HN 0.027 nan 8.290 nan 0.000 0.467 277 D N 1.231 121.484 120.400 -0.245 0.000 2.434 277 D HA 0.007 4.644 4.640 -0.004 0.000 0.252 277 D C 1.086 177.171 176.300 -0.358 0.000 1.185 277 D CA -0.153 53.721 54.000 -0.211 0.000 0.886 277 D CB 0.953 41.660 40.800 -0.157 0.000 1.148 277 D HN 0.813 nan 8.370 nan 0.000 0.483 278 c N 3.655 122.105 118.600 -0.249 0.000 2.430 278 c HA 0.012 4.579 4.570 -0.004 0.000 0.288 278 c C 2.049 176.064 174.090 -0.126 0.000 1.448 278 c CA -0.154 56.041 56.329 -0.222 0.000 1.784 278 c CB -0.695 41.864 42.510 0.082 0.000 1.776 278 c HN 0.599 nan 8.230 nan 0.000 0.547 279 K N 0.816 121.159 120.400 -0.094 0.000 2.209 279 K HA -0.092 4.225 4.320 -0.004 0.000 0.204 279 K C 2.152 178.736 176.600 -0.027 0.000 1.048 279 K CA 1.352 57.645 56.287 0.010 0.000 0.940 279 K CB -0.106 32.422 32.500 0.048 0.000 0.729 279 K HN 0.558 nan 8.250 nan 0.000 0.451 280 E N 0.045 120.129 120.200 -0.194 0.000 2.153 280 E HA -0.181 4.166 4.350 -0.004 0.000 0.194 280 E C 1.804 178.377 176.600 -0.046 0.000 0.988 280 E CA 1.289 57.580 56.400 -0.183 0.000 0.811 280 E CB -0.252 29.271 29.700 -0.295 0.000 0.746 280 E HN 0.540 nan 8.360 nan 0.000 0.466 281 Y N 0.887 121.209 120.300 0.036 0.000 2.352 281 Y HA -0.044 4.504 4.550 -0.004 0.000 0.292 281 Y C 1.436 177.361 175.900 0.042 0.000 1.136 281 Y CA 0.453 58.570 58.100 0.028 0.000 1.227 281 Y CB 0.147 38.609 38.460 0.003 0.000 0.991 281 Y HN 0.023 nan 8.280 nan 0.000 0.545 282 N N -0.832 117.990 118.700 0.203 0.000 2.338 282 N HA -0.034 4.703 4.740 -0.004 0.000 0.251 282 N C -0.847 174.754 175.510 0.153 0.000 1.199 282 N CA -0.150 52.999 53.050 0.165 0.000 0.879 282 N CB 0.096 38.692 38.487 0.181 0.000 1.159 282 N HN 0.175 nan 8.380 nan 0.000 0.514 283 Y N 2.662 122.920 120.300 -0.071 0.000 2.697 283 Y HA 0.058 4.605 4.550 -0.004 0.000 0.349 283 Y C 0.938 176.666 175.900 -0.286 0.000 1.120 283 Y CA 0.317 58.244 58.100 -0.288 0.000 1.468 283 Y CB -0.331 37.962 38.460 -0.278 0.000 1.182 283 Y HN 0.285 nan 8.280 nan 0.000 0.525 284 D N 1.910 122.024 120.400 -0.478 0.000 3.188 284 D HA -0.197 4.441 4.640 -0.004 0.000 0.235 284 D C -0.905 175.450 176.300 0.092 0.000 0.891 284 D CA 1.890 55.720 54.000 -0.284 0.000 2.051 284 D CB -1.095 39.448 40.800 -0.428 0.000 1.262 284 D HN 0.718 nan 8.370 nan 0.000 0.592 285 K N -1.243 119.171 120.400 0.024 0.000 2.711 285 K HA 0.699 5.017 4.320 -0.004 0.000 0.294 285 K C -1.730 174.888 176.600 0.030 0.000 1.037 285 K CA -0.837 55.513 56.287 0.105 0.000 0.858 285 K CB 1.485 34.057 32.500 0.120 0.000 1.521 285 K HN 0.059 nan 8.250 nan 0.000 0.386 286 S N 0.780 116.518 115.700 0.063 0.000 2.594 286 S HA 0.677 5.144 4.470 -0.004 0.000 0.296 286 S C -0.698 173.930 174.600 0.047 0.000 1.124 286 S CA -0.819 57.403 58.200 0.038 0.000 1.011 286 S CB 0.643 63.882 63.200 0.064 0.000 1.016 286 S HN 0.580 nan 8.310 nan 0.000 0.485 287 I N -0.636 119.942 120.570 0.013 0.000 3.174 287 I HA 0.810 4.977 4.170 -0.004 0.000 0.313 287 I C -1.454 174.732 176.117 0.114 0.000 1.155 287 I CA -1.272 60.067 61.300 0.065 0.000 0.977 287 I CB 1.897 39.863 38.000 -0.056 0.000 1.248 287 I HN 0.270 nan 8.210 nan 0.000 0.453 288 V N 2.264 122.308 119.914 0.217 0.000 2.370 288 V HA 0.451 4.568 4.120 -0.004 0.000 0.283 288 V C -1.058 175.200 176.094 0.274 0.000 1.023 288 V CA 0.022 62.468 62.300 0.243 0.000 0.857 288 V CB 1.037 33.014 31.823 0.257 0.000 0.985 288 V HN 0.752 nan 8.190 nan 0.000 0.443 289 D N 2.864 123.379 120.400 0.190 0.000 2.358 289 D HA 0.205 4.843 4.640 -0.004 0.000 0.253 289 D C 1.060 177.431 176.300 0.118 0.000 1.288 289 D CA -0.012 54.081 54.000 0.153 0.000 0.950 289 D CB 1.871 42.730 40.800 0.099 0.000 1.197 289 D HN 0.478 nan 8.370 nan 0.000 0.550 290 S N 1.280 117.040 115.700 0.100 0.000 2.474 290 S HA -0.011 4.457 4.470 -0.004 0.000 0.235 290 S C 1.820 176.457 174.600 0.060 0.000 0.997 290 S CA 0.786 59.025 58.200 0.064 0.000 0.949 290 S CB 0.034 63.234 63.200 -0.000 0.000 0.766 290 S HN 0.388 nan 8.310 nan 0.000 0.517 291 G N 0.251 109.077 108.800 0.044 0.000 2.985 291 G HA2 0.253 4.211 3.960 -0.004 0.000 0.209 291 G HA3 0.253 4.211 3.960 -0.004 0.000 0.209 291 G C 0.211 175.126 174.900 0.026 0.000 1.165 291 G CA 0.117 45.223 45.100 0.010 0.000 0.776 291 G HN 0.485 nan 8.290 nan 0.000 0.541 292 T N -0.044 114.543 114.554 0.054 0.000 2.823 292 T HA 0.398 4.745 4.350 -0.004 0.000 0.279 292 T C 1.220 175.959 174.700 0.065 0.000 0.998 292 T CA -0.363 61.767 62.100 0.051 0.000 0.994 292 T CB 2.013 70.906 68.868 0.042 0.000 0.960 292 T HN -0.048 nan 8.240 nan 0.000 0.448 293 T N 3.063 117.653 114.554 0.059 0.000 2.735 293 T HA 0.017 4.365 4.350 -0.004 0.000 0.256 293 T C 1.073 175.810 174.700 0.063 0.000 1.042 293 T CA 0.800 62.944 62.100 0.072 0.000 1.147 293 T CB -0.081 68.823 68.868 0.059 0.000 0.865 293 T HN 0.406 nan 8.240 nan 0.000 0.421 294 N N 1.295 120.014 118.700 0.033 0.000 2.445 294 N HA 0.335 5.073 4.740 -0.004 0.000 0.264 294 N C -0.688 174.828 175.510 0.009 0.000 1.227 294 N CA -0.641 52.414 53.050 0.009 0.000 0.963 294 N CB 0.258 38.730 38.487 -0.024 0.000 1.188 294 N HN 0.107 nan 8.380 nan 0.000 0.491 295 L N 1.218 122.435 121.223 -0.010 0.000 2.315 295 L HA 0.274 4.612 4.340 -0.004 0.000 0.283 295 L C -0.232 176.628 176.870 -0.016 0.000 1.089 295 L CA 0.047 54.883 54.840 -0.007 0.000 0.833 295 L CB -0.022 42.026 42.059 -0.020 0.000 1.170 295 L HN 0.355 nan 8.230 nan 0.000 0.442 296 R N 6.358 126.852 120.500 -0.010 0.000 2.338 296 R HA 0.659 4.997 4.340 -0.004 0.000 0.317 296 R C -1.252 175.052 176.300 0.007 0.000 0.968 296 R CA -0.744 55.345 56.100 -0.019 0.000 0.849 296 R CB 1.274 31.546 30.300 -0.046 0.000 1.128 296 R HN 0.608 nan 8.270 nan 0.000 0.448 297 L N 3.835 125.087 121.223 0.049 0.000 2.362 297 L HA 0.503 4.840 4.340 -0.004 0.000 0.271 297 L C -2.321 174.603 176.870 0.089 0.000 1.002 297 L CA -2.774 52.127 54.840 0.103 0.000 0.818 297 L CB 2.269 44.450 42.059 0.203 0.000 1.298 297 L HN 0.267 nan 8.230 nan 0.000 0.420 298 P HA -0.016 nan 4.420 nan 0.000 0.267 298 P C 0.340 177.721 177.300 0.135 0.000 1.200 298 P CA -0.085 63.066 63.100 0.085 0.000 0.772 298 P CB 0.698 32.477 31.700 0.131 0.000 0.855 299 K N 3.381 123.843 120.400 0.104 0.000 2.044 299 K HA -0.297 4.020 4.320 -0.004 0.000 0.224 299 K C 1.529 178.237 176.600 0.180 0.000 1.056 299 K CA 2.166 58.530 56.287 0.130 0.000 0.962 299 K CB -0.196 32.359 32.500 0.091 0.000 0.730 299 K HN 0.320 nan 8.250 nan 0.000 0.453 300 K N -0.029 120.446 120.400 0.125 0.000 2.097 300 K HA -0.117 4.200 4.320 -0.004 0.000 0.206 300 K C 2.092 178.751 176.600 0.099 0.000 1.049 300 K CA 1.572 57.910 56.287 0.084 0.000 0.933 300 K CB -0.061 32.451 32.500 0.020 0.000 0.717 300 K HN 0.086 nan 8.250 nan 0.000 0.442 301 V N 1.063 121.059 119.914 0.137 0.000 2.453 301 V HA -0.212 3.906 4.120 -0.004 0.000 0.247 301 V C 1.981 178.169 176.094 0.157 0.000 1.048 301 V CA 1.428 63.827 62.300 0.164 0.000 1.049 301 V CB -0.566 31.396 31.823 0.233 0.000 0.672 301 V HN 0.193 nan 8.190 nan 0.000 0.457 302 F N 1.603 121.587 119.950 0.056 0.000 2.095 302 F HA -0.210 4.314 4.527 -0.005 0.000 0.298 302 F C 2.367 178.196 175.800 0.048 0.000 1.104 302 F CA 2.230 60.263 58.000 0.055 0.000 1.232 302 F CB -0.241 38.793 39.000 0.056 0.000 0.987 302 F HN 0.205 nan 8.300 nan 0.000 0.475 303 E N 0.171 120.408 120.200 0.061 0.000 2.077 303 E HA -0.184 4.163 4.350 -0.004 0.000 0.193 303 E C 2.354 178.881 176.600 -0.122 0.000 0.989 303 E CA 1.074 57.438 56.400 -0.060 0.000 0.800 303 E CB -0.456 29.281 29.700 0.061 0.000 0.746 303 E HN 0.510 nan 8.360 nan 0.000 0.452 304 A N 1.298 124.085 122.820 -0.055 0.000 1.930 304 A HA -0.033 4.285 4.320 -0.004 0.000 0.217 304 A C 2.338 179.870 177.584 -0.086 0.000 1.175 304 A CA 1.479 53.484 52.037 -0.053 0.000 0.627 304 A CB -0.473 18.526 19.000 -0.002 0.000 0.815 304 A HN 0.283 nan 8.150 nan 0.000 0.443 305 A N 0.022 122.780 122.820 -0.102 0.000 1.898 305 A HA 0.026 4.344 4.320 -0.004 0.000 0.216 305 A C 2.300 179.777 177.584 -0.179 0.000 1.181 305 A CA 1.996 53.965 52.037 -0.114 0.000 0.620 305 A CB -1.183 17.761 19.000 -0.093 0.000 0.819 305 A HN 1.107 nan 8.150 nan 0.000 0.442 306 V N -1.471 118.243 119.914 -0.332 0.000 2.515 306 V HA -0.170 3.947 4.120 -0.004 0.000 0.250 306 V C 2.166 178.009 176.094 -0.419 0.000 1.058 306 V CA 2.393 64.437 62.300 -0.427 0.000 1.064 306 V CB -0.896 30.530 31.823 -0.662 0.000 0.675 306 V HN 0.555 nan 8.190 nan 0.000 0.461 307 K N 1.002 121.222 120.400 -0.299 0.000 2.057 307 K HA -0.138 4.180 4.320 -0.004 0.000 0.207 307 K C 2.263 178.761 176.600 -0.170 0.000 1.049 307 K CA 1.914 58.063 56.287 -0.229 0.000 0.931 307 K CB -0.242 32.167 32.500 -0.151 0.000 0.714 307 K HN 0.604 nan 8.250 nan 0.000 0.440 308 S N 0.948 116.576 115.700 -0.120 0.000 2.387 308 S HA -0.056 4.412 4.470 -0.004 0.000 0.226 308 S C 1.904 176.483 174.600 -0.035 0.000 1.026 308 S CA 1.088 59.251 58.200 -0.061 0.000 0.972 308 S CB -0.195 62.987 63.200 -0.030 0.000 0.814 308 S HN 0.265 nan 8.310 nan 0.000 0.477 309 I N 1.431 121.977 120.570 -0.040 0.000 2.315 309 I HA -0.163 4.004 4.170 -0.004 0.000 0.248 309 I C 2.414 178.560 176.117 0.049 0.000 1.117 309 I CA 1.113 62.467 61.300 0.089 0.000 1.404 309 I CB -0.205 37.920 38.000 0.209 0.000 1.071 309 I HN 0.188 nan 8.210 nan 0.000 0.419 310 K N 0.841 121.101 120.400 -0.234 0.000 2.057 310 K HA -0.122 4.196 4.320 -0.004 0.000 0.206 310 K C 2.300 178.879 176.600 -0.034 0.000 1.050 310 K CA 1.452 57.596 56.287 -0.238 0.000 0.935 310 K CB -0.233 31.979 32.500 -0.481 0.000 0.715 310 K HN 0.299 nan 8.250 nan 0.000 0.439 311 A N 1.389 124.172 122.820 -0.063 0.000 1.902 311 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 311 A C 2.339 179.922 177.584 -0.001 0.000 1.181 311 A CA 1.911 53.930 52.037 -0.030 0.000 0.623 311 A CB -0.691 18.286 19.000 -0.039 0.000 0.818 311 A HN 0.347 nan 8.150 nan 0.000 0.443 312 A N 0.043 122.874 122.820 0.018 0.000 1.930 312 A HA -0.024 4.293 4.320 -0.004 0.000 0.217 312 A C 2.193 179.775 177.584 -0.004 0.000 1.175 312 A CA 2.041 54.093 52.037 0.025 0.000 0.627 312 A CB -0.656 18.385 19.000 0.068 0.000 0.815 312 A HN 1.042 nan 8.150 nan 0.000 0.443 313 S N -0.199 115.510 115.700 0.015 0.000 2.582 313 S HA 0.091 4.559 4.470 -0.004 0.000 0.234 313 S C 1.449 176.082 174.600 0.055 0.000 0.961 313 S CA 0.626 58.803 58.200 -0.039 0.000 0.953 313 S CB -0.355 62.801 63.200 -0.074 0.000 0.800 313 S HN 0.739 nan 8.310 nan 0.000 0.471 314 S N 2.540 118.261 115.700 0.035 0.000 2.402 314 S HA -0.233 4.234 4.470 -0.004 0.000 0.233 314 S C 2.065 176.644 174.600 -0.035 0.000 1.030 314 S CA 1.739 59.949 58.200 0.016 0.000 1.003 314 S CB -1.851 61.348 63.200 -0.002 0.000 0.813 314 S HN 0.779 nan 8.310 nan 0.000 0.477 315 T N 0.477 115.002 114.554 -0.049 0.000 2.721 315 T HA -0.135 4.212 4.350 -0.004 0.000 0.268 315 T C 0.629 175.269 174.700 -0.101 0.000 1.038 315 T CA 1.313 63.374 62.100 -0.065 0.000 1.145 315 T CB -0.627 68.204 68.868 -0.062 0.000 0.858 315 T HN 0.656 nan 8.240 nan 0.000 0.459 316 E N 1.572 121.680 120.200 -0.154 0.000 2.207 316 E HA 0.451 4.798 4.350 -0.004 0.000 0.270 316 E C -0.533 175.717 176.600 -0.583 0.000 0.927 316 E CA -1.087 55.124 56.400 -0.315 0.000 0.799 316 E CB 1.314 30.852 29.700 -0.271 0.000 1.172 316 E HN 0.357 nan 8.360 nan 0.000 0.404 317 K N 1.886 121.896 120.400 -0.650 0.000 2.270 317 K HA 0.546 4.863 4.320 -0.004 0.000 0.255 317 K C -1.018 175.150 176.600 -0.721 0.000 0.936 317 K CA -0.663 55.306 56.287 -0.530 0.000 0.809 317 K CB 1.124 33.517 32.500 -0.178 0.000 1.131 317 K HN 0.303 nan 8.250 nan 0.000 0.427 318 F N 0.575 120.571 119.950 0.076 0.000 2.577 318 F HA 0.452 4.976 4.527 -0.004 0.000 0.318 318 F C -2.132 173.711 175.800 0.072 0.000 1.065 318 F CA -2.646 55.303 58.000 -0.084 0.000 0.929 318 F CB 0.661 39.378 39.000 -0.471 0.000 1.237 318 F HN 0.329 nan 8.300 nan 0.000 0.468 319 P HA 0.053 nan 4.420 nan 0.000 0.268 319 P C 0.411 177.892 177.300 0.303 0.000 1.208 319 P CA -0.019 63.200 63.100 0.198 0.000 0.777 319 P CB 0.783 32.559 31.700 0.126 0.000 0.875 320 D N 1.581 122.152 120.400 0.285 0.000 2.182 320 D HA -0.121 4.517 4.640 -0.004 0.000 0.201 320 D C 2.041 178.511 176.300 0.283 0.000 0.986 320 D CA 1.701 55.903 54.000 0.336 0.000 0.847 320 D CB -0.323 40.613 40.800 0.227 0.000 0.942 320 D HN 0.592 nan 8.370 nan 0.000 0.467 321 G N 0.562 109.482 108.800 0.201 0.000 2.450 321 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.220 321 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.220 321 G C 1.413 176.401 174.900 0.148 0.000 1.130 321 G CA 0.303 45.497 45.100 0.157 0.000 0.760 321 G HN 0.254 nan 8.290 nan 0.000 0.557 322 F N 0.501 120.433 119.950 -0.030 0.000 2.102 322 F HA -0.037 4.487 4.527 -0.005 0.000 0.298 322 F C 2.192 177.873 175.800 -0.198 0.000 1.105 322 F CA 1.227 59.105 58.000 -0.202 0.000 1.239 322 F CB -0.397 38.319 39.000 -0.472 0.000 0.991 322 F HN 0.231 nan 8.300 nan 0.000 0.474 323 W N 0.420 121.611 121.300 -0.182 0.000 2.611 323 W HA 0.029 4.686 4.660 -0.005 0.000 0.251 323 W C 1.622 178.180 176.519 0.064 0.000 1.265 323 W CA 0.253 57.386 57.345 -0.353 0.000 1.295 323 W CB -0.398 28.965 29.460 -0.162 0.000 1.129 323 W HN 0.020 nan 8.180 nan 0.000 0.630 324 L N 0.156 121.536 121.223 0.260 0.000 2.592 324 L HA 0.320 4.657 4.340 -0.004 0.000 0.227 324 L C 1.883 178.855 176.870 0.170 0.000 1.127 324 L CA 0.584 55.573 54.840 0.249 0.000 0.884 324 L CB -0.604 41.562 42.059 0.179 0.000 1.065 324 L HN 0.200 nan 8.230 nan 0.000 0.457 325 G N 0.434 109.309 108.800 0.126 0.000 2.148 325 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.254 325 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.254 325 G C 0.699 175.632 174.900 0.055 0.000 0.981 325 G CA 0.691 45.837 45.100 0.076 0.000 0.670 325 G HN 0.523 nan 8.290 nan 0.000 0.528 326 E N -0.708 119.530 120.200 0.062 0.000 2.251 326 E HA 0.150 4.497 4.350 -0.004 0.000 0.194 326 E C 1.234 177.874 176.600 0.067 0.000 0.964 326 E CA 0.282 56.719 56.400 0.062 0.000 0.868 326 E CB 0.318 30.057 29.700 0.066 0.000 0.828 326 E HN 0.603 nan 8.360 nan 0.000 0.481 327 Q N 0.812 120.665 119.800 0.087 0.000 2.266 327 Q HA 0.425 4.762 4.340 -0.004 0.000 0.261 327 Q C -1.067 175.023 176.000 0.150 0.000 0.985 327 Q CA -0.695 55.168 55.803 0.100 0.000 0.873 327 Q CB 1.668 30.470 28.738 0.107 0.000 1.306 327 Q HN -0.004 nan 8.270 nan 0.000 0.447 328 L N 0.388 121.673 121.223 0.103 0.000 2.387 328 L HA 0.667 5.005 4.340 -0.004 0.000 0.266 328 L C -0.506 176.376 176.870 0.021 0.000 1.059 328 L CA -0.788 54.115 54.840 0.105 0.000 0.801 328 L CB 0.788 42.869 42.059 0.037 0.000 1.223 328 L HN 0.227 nan 8.230 nan 0.000 0.456 329 V N -0.438 119.440 119.914 -0.060 0.000 2.656 329 V HA 0.607 4.725 4.120 -0.004 0.000 0.307 329 V C -0.720 175.126 176.094 -0.413 0.000 1.051 329 V CA -0.444 61.638 62.300 -0.364 0.000 0.893 329 V CB 1.950 33.343 31.823 -0.717 0.000 0.999 329 V HN 0.971 nan 8.190 nan 0.000 0.426 330 C N 3.197 122.152 119.300 -0.575 0.000 2.802 330 C HA 0.761 5.219 4.460 -0.004 0.000 0.307 330 C C -1.058 173.576 174.990 -0.593 0.000 1.222 330 C CA -1.045 57.730 59.018 -0.404 0.000 1.580 330 C CB 1.855 29.473 27.740 -0.204 0.000 2.119 330 C HN 0.866 nan 8.230 nan 0.000 0.479 331 W N 0.539 121.857 121.300 0.030 0.000 3.032 331 W HA 0.381 5.039 4.660 -0.004 0.000 0.335 331 W C -0.327 176.195 176.519 0.006 0.000 1.154 331 W CA -0.493 56.859 57.345 0.013 0.000 1.204 331 W CB 1.182 30.645 29.460 0.006 0.000 1.416 331 W HN 0.713 nan 8.180 nan 0.000 0.521 332 Q N 1.611 121.545 119.800 0.224 0.000 2.304 332 Q HA 0.176 4.513 4.340 -0.004 0.000 0.315 332 Q C 0.515 176.598 176.000 0.137 0.000 1.075 332 Q CA 0.354 56.235 55.803 0.130 0.000 0.988 332 Q CB 0.785 29.582 28.738 0.098 0.000 1.146 332 Q HN 0.478 nan 8.270 nan 0.000 0.383 333 A N 3.315 126.193 122.820 0.097 0.000 2.600 333 A HA 0.180 4.497 4.320 -0.004 0.000 0.244 333 A C 1.261 178.901 177.584 0.092 0.000 1.016 333 A CA 0.954 53.045 52.037 0.090 0.000 0.778 333 A CB -0.610 18.422 19.000 0.054 0.000 0.920 333 A HN 1.279 nan 8.150 nan 0.000 0.513 334 G N 1.703 110.571 108.800 0.113 0.000 2.168 334 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.263 334 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.263 334 G C 0.762 175.709 174.900 0.078 0.000 0.977 334 G CA 1.373 46.539 45.100 0.110 0.000 0.659 334 G HN 2.307 nan 8.290 nan 0.000 0.533 335 T N -2.252 112.331 114.554 0.049 0.000 3.174 335 T HA 0.432 4.779 4.350 -0.004 0.000 0.269 335 T C 0.792 175.339 174.700 -0.255 0.000 1.017 335 T CA 0.801 62.883 62.100 -0.030 0.000 0.899 335 T CB 0.410 69.296 68.868 0.030 0.000 1.077 335 T HN 0.309 nan 8.240 nan 0.000 0.552 336 T N 6.038 120.372 114.554 -0.368 0.000 2.831 336 T HA 0.177 4.525 4.350 -0.004 0.000 0.291 336 T C -2.189 171.855 174.700 -1.094 0.000 0.981 336 T CA -0.438 61.045 62.100 -1.028 0.000 1.174 336 T CB 0.683 68.775 68.868 -1.293 0.000 0.929 336 T HN 0.256 nan 8.240 nan 0.000 0.532 337 P HA 0.168 nan 4.420 nan 0.000 0.219 337 P C 0.209 177.318 177.300 -0.318 0.000 1.832 337 P CA -0.463 62.296 63.100 -0.570 0.000 1.014 337 P CB -0.268 31.138 31.700 -0.489 0.000 1.939 338 W N 2.176 123.406 121.300 -0.117 0.000 2.325 338 W HA -0.283 4.375 4.660 -0.003 0.000 0.299 338 W C 2.124 178.689 176.519 0.077 0.000 1.215 338 W CA 1.561 58.903 57.345 -0.005 0.000 1.244 338 W CB -1.562 27.857 29.460 -0.068 0.000 1.140 338 W HN 0.314 nan 8.180 nan 0.000 0.523 339 N N 1.693 120.538 118.700 0.242 0.000 2.258 339 N HA -0.228 4.510 4.740 -0.004 0.000 0.187 339 N C 1.547 177.107 175.510 0.084 0.000 1.012 339 N CA 1.891 55.029 53.050 0.147 0.000 0.870 339 N CB -0.971 37.557 38.487 0.069 0.000 0.977 339 N HN 0.429 nan 8.380 nan 0.000 0.434 340 I N -3.936 116.638 120.570 0.008 0.000 3.578 340 I HA 0.251 4.418 4.170 -0.004 0.000 0.295 340 I C -0.592 175.434 176.117 -0.152 0.000 1.280 340 I CA -0.254 60.979 61.300 -0.112 0.000 1.347 340 I CB -0.131 37.733 38.000 -0.228 0.000 1.051 340 I HN -0.137 nan 8.210 nan 0.000 0.460 341 F N 4.148 124.197 119.950 0.164 0.000 2.415 341 F HA 0.585 5.109 4.527 -0.004 0.000 0.348 341 F C -2.109 173.846 175.800 0.259 0.000 1.119 341 F CA -2.737 55.419 58.000 0.259 0.000 1.069 341 F CB 0.865 40.010 39.000 0.242 0.000 1.124 341 F HN -0.103 nan 8.300 nan 0.000 0.472 342 P HA 0.259 nan 4.420 nan 0.000 0.278 342 P C -0.874 176.646 177.300 0.368 0.000 1.258 342 P CA -0.389 62.901 63.100 0.317 0.000 0.811 342 P CB 1.823 33.659 31.700 0.226 0.000 1.063 343 V N -0.656 119.400 119.914 0.236 0.000 2.607 343 V HA 0.459 4.576 4.120 -0.004 0.000 0.289 343 V C 0.046 176.231 176.094 0.151 0.000 1.053 343 V CA -0.539 61.888 62.300 0.211 0.000 0.996 343 V CB 0.177 32.074 31.823 0.124 0.000 0.995 343 V HN 0.272 nan 8.190 nan 0.000 0.476 344 I N 4.009 124.661 120.570 0.136 0.000 2.354 344 I HA 0.413 4.581 4.170 -0.004 0.000 0.292 344 I C 0.268 176.371 176.117 -0.024 0.000 0.989 344 I CA -0.014 61.303 61.300 0.029 0.000 1.188 344 I CB 1.816 39.801 38.000 -0.025 0.000 1.342 344 I HN 0.694 nan 8.210 nan 0.000 0.457 345 S N 7.315 122.969 115.700 -0.077 0.000 2.433 345 S HA 0.568 5.035 4.470 -0.004 0.000 0.310 345 S C -0.341 174.117 174.600 -0.238 0.000 1.097 345 S CA -0.599 57.481 58.200 -0.199 0.000 1.103 345 S CB 0.746 63.814 63.200 -0.219 0.000 0.992 345 S HN 0.348 nan 8.310 nan 0.000 0.469 346 L N 4.079 125.091 121.223 -0.351 0.000 2.280 346 L HA 0.469 4.806 4.340 -0.004 0.000 0.287 346 L C -1.198 175.365 176.870 -0.510 0.000 1.023 346 L CA -0.770 53.859 54.840 -0.352 0.000 0.819 346 L CB 0.530 42.385 42.059 -0.339 0.000 1.212 346 L HN 0.597 nan 8.230 nan 0.000 0.420 347 Y N 3.993 124.001 120.300 -0.487 0.000 2.327 347 Y HA 0.445 4.993 4.550 -0.004 0.000 0.336 347 Y C 0.147 175.716 175.900 -0.552 0.000 1.035 347 Y CA -0.383 57.388 58.100 -0.549 0.000 1.165 347 Y CB 1.025 39.201 38.460 -0.473 0.000 1.181 347 Y HN 0.369 nan 8.280 nan 0.000 0.494 348 L N 4.492 125.294 121.223 -0.701 0.000 2.317 348 L HA 0.447 4.784 4.340 -0.004 0.000 0.281 348 L C 0.145 176.740 176.870 -0.459 0.000 1.024 348 L CA -0.909 53.543 54.840 -0.647 0.000 0.810 348 L CB 1.512 42.992 42.059 -0.965 0.000 1.240 348 L HN 0.624 nan 8.230 nan 0.000 0.427 349 M N 2.072 121.569 119.600 -0.171 0.000 2.284 349 M HA 0.137 4.614 4.480 -0.004 0.000 0.351 349 M C 0.655 177.007 176.300 0.087 0.000 1.443 349 M CA 0.204 55.492 55.300 -0.020 0.000 1.031 349 M CB 0.555 33.174 32.600 0.032 0.000 1.893 349 M HN 0.718 nan 8.290 nan 0.000 0.456 350 G N 3.713 112.616 108.800 0.171 0.000 2.569 350 G HA2 0.105 4.062 3.960 -0.004 0.000 0.249 350 G HA3 0.105 4.062 3.960 -0.004 0.000 0.249 350 G C 0.278 175.315 174.900 0.228 0.000 1.216 350 G CA -0.488 44.797 45.100 0.308 0.000 0.845 350 G HN 0.938 nan 8.290 nan 0.000 0.568 351 E N -0.931 119.413 120.200 0.240 0.000 2.160 351 E HA -0.084 4.264 4.350 -0.004 0.000 0.195 351 E C 0.409 177.083 176.600 0.123 0.000 0.991 351 E CA 0.698 57.194 56.400 0.160 0.000 0.810 351 E CB 0.093 29.873 29.700 0.132 0.000 0.742 351 E HN 0.105 nan 8.360 nan 0.000 0.466 352 V N 1.234 121.232 119.914 0.140 0.000 2.540 352 V HA 0.004 4.122 4.120 -0.004 0.000 0.302 352 V C 1.129 177.304 176.094 0.136 0.000 1.035 352 V CA -0.089 62.279 62.300 0.114 0.000 0.873 352 V CB 1.783 33.666 31.823 0.100 0.000 0.992 352 V HN 0.243 nan 8.190 nan 0.000 0.428 353 T N 0.326 114.945 114.554 0.107 0.000 3.098 353 T HA -0.117 4.230 4.350 -0.004 0.000 0.266 353 T C 0.896 175.667 174.700 0.118 0.000 1.145 353 T CA 1.310 63.474 62.100 0.108 0.000 1.092 353 T CB -0.651 68.263 68.868 0.077 0.000 0.908 353 T HN 0.843 nan 8.240 nan 0.000 0.526 354 N N -0.248 118.524 118.700 0.120 0.000 2.268 354 N HA 0.111 4.848 4.740 -0.004 0.000 0.204 354 N C 0.986 176.599 175.510 0.171 0.000 1.124 354 N CA -0.480 52.643 53.050 0.122 0.000 0.838 354 N CB 0.139 38.678 38.487 0.087 0.000 0.994 354 N HN 0.338 nan 8.380 nan 0.000 0.489 355 Q N 0.675 120.614 119.800 0.232 0.000 2.129 355 Q HA 0.273 4.611 4.340 -0.004 0.000 0.274 355 Q C -0.765 175.510 176.000 0.458 0.000 0.854 355 Q CA -0.372 55.655 55.803 0.373 0.000 1.123 355 Q CB 1.169 30.126 28.738 0.366 0.000 1.226 355 Q HN 0.199 nan 8.270 nan 0.000 0.454 356 S N 0.532 116.429 115.700 0.329 0.000 2.617 356 S HA 0.563 5.031 4.470 -0.004 0.000 0.259 356 S C -0.296 174.496 174.600 0.320 0.000 1.301 356 S CA -0.213 58.158 58.200 0.285 0.000 0.984 356 S CB 0.370 63.660 63.200 0.150 0.000 0.954 356 S HN 0.381 nan 8.310 nan 0.000 0.572 357 F N -1.471 118.468 119.950 -0.018 0.000 2.713 357 F HA 0.704 5.229 4.527 -0.003 0.000 0.311 357 F C -0.861 174.681 175.800 -0.431 0.000 1.141 357 F CA -1.459 56.390 58.000 -0.251 0.000 0.939 357 F CB 1.207 39.865 39.000 -0.571 0.000 1.325 357 F HN 0.565 nan 8.300 nan 0.000 0.453 358 R N 2.489 122.659 120.500 -0.550 0.000 2.778 358 R HA 0.863 5.200 4.340 -0.004 0.000 0.277 358 R C -1.301 174.691 176.300 -0.514 0.000 0.977 358 R CA -0.909 54.650 56.100 -0.903 0.000 0.950 358 R CB 2.552 31.895 30.300 -1.595 0.000 1.165 358 R HN 0.989 nan 8.270 nan 0.000 0.474 359 I N -0.665 119.560 120.570 -0.576 0.000 2.404 359 I HA 0.449 4.617 4.170 -0.004 0.000 0.293 359 I C -1.014 174.938 176.117 -0.275 0.000 0.992 359 I CA -0.744 60.263 61.300 -0.488 0.000 1.149 359 I CB 2.407 39.857 38.000 -0.916 0.000 1.315 359 I HN 0.483 nan 8.210 nan 0.000 0.446 360 T N 7.376 121.921 114.554 -0.015 0.000 2.758 360 T HA 0.605 4.952 4.350 -0.004 0.000 0.285 360 T C -0.221 174.598 174.700 0.197 0.000 0.981 360 T CA -0.173 61.950 62.100 0.039 0.000 0.965 360 T CB 1.003 69.881 68.868 0.018 0.000 0.927 360 T HN 0.408 nan 8.240 nan 0.000 0.448 361 I N 4.136 124.801 120.570 0.158 0.000 2.339 361 I HA 0.372 4.539 4.170 -0.004 0.000 0.290 361 I C 0.077 176.317 176.117 0.205 0.000 0.994 361 I CA -0.543 60.883 61.300 0.209 0.000 1.191 361 I CB 1.067 39.204 38.000 0.227 0.000 1.343 361 I HN 0.356 nan 8.210 nan 0.000 0.458 362 L N 7.534 128.820 121.223 0.106 0.000 2.439 362 L HA 0.392 4.729 4.340 -0.004 0.000 0.259 362 L C -1.137 175.659 176.870 -0.124 0.000 1.129 362 L CA -1.617 53.240 54.840 0.028 0.000 0.803 362 L CB 0.633 42.637 42.059 -0.091 0.000 1.161 362 L HN 0.384 nan 8.230 nan 0.000 0.462 363 P HA -0.166 nan 4.420 nan 0.000 0.221 363 P C 0.906 177.923 177.300 -0.470 0.000 1.145 363 P CA 1.140 63.765 63.100 -0.792 0.000 0.795 363 P CB 0.280 31.841 31.700 -0.232 0.000 0.775 364 Q N -0.331 119.214 119.800 -0.424 0.000 2.364 364 Q HA -0.133 4.204 4.340 -0.004 0.000 0.209 364 Q C 2.349 178.261 176.000 -0.147 0.000 0.977 364 Q CA 1.423 56.966 55.803 -0.434 0.000 0.885 364 Q CB -0.514 27.866 28.738 -0.597 0.000 0.941 364 Q HN 0.472 nan 8.270 nan 0.000 0.464 365 Q N -1.350 118.376 119.800 -0.124 0.000 2.200 365 Q HA -0.051 4.286 4.340 -0.004 0.000 0.197 365 Q C 1.237 177.279 176.000 0.071 0.000 0.953 365 Q CA 0.944 56.754 55.803 0.011 0.000 0.851 365 Q CB 0.094 28.870 28.738 0.064 0.000 0.938 365 Q HN 0.674 nan 8.270 nan 0.000 0.488 366 Y N -1.069 119.258 120.300 0.045 0.000 2.490 366 Y HA 0.338 4.886 4.550 -0.004 0.000 0.281 366 Y C 0.156 176.068 175.900 0.020 0.000 1.174 366 Y CA -0.044 58.058 58.100 0.002 0.000 1.295 366 Y CB -0.013 38.432 38.460 -0.024 0.000 1.062 366 Y HN -0.142 nan 8.280 nan 0.000 0.522 367 L N 2.962 124.169 121.223 -0.027 0.000 2.356 367 L HA 0.410 4.747 4.340 -0.004 0.000 0.264 367 L C -0.053 176.972 176.870 0.258 0.000 1.029 367 L CA -0.553 54.337 54.840 0.083 0.000 0.897 367 L CB 0.907 42.864 42.059 -0.171 0.000 1.256 367 L HN 0.093 nan 8.230 nan 0.000 0.444 368 R N 4.676 125.324 120.500 0.247 0.000 2.316 368 R HA 0.264 4.602 4.340 -0.004 0.000 0.314 368 R C -2.265 174.200 176.300 0.274 0.000 1.069 368 R CA -1.337 54.901 56.100 0.229 0.000 0.959 368 R CB 0.821 31.205 30.300 0.141 0.000 0.987 368 R HN 0.178 nan 8.270 nan 0.000 0.446 369 P HA 0.003 nan 4.420 nan 0.000 0.271 369 P C -0.583 176.712 177.300 -0.007 0.000 1.216 369 P CA -0.122 63.008 63.100 0.051 0.000 0.776 369 P CB 1.207 32.944 31.700 0.062 0.000 0.881 370 V N 0.174 120.037 119.914 -0.085 0.000 3.247 370 V HA 0.748 4.865 4.120 -0.004 0.000 0.310 370 V C -0.882 175.158 176.094 -0.089 0.000 1.409 370 V CA -0.934 61.333 62.300 -0.055 0.000 1.013 370 V CB 1.544 33.353 31.823 -0.023 0.000 1.118 370 V HN 0.625 nan 8.190 nan 0.000 0.480 371 E N -0.946 119.214 120.200 -0.066 0.000 2.433 371 E HA 0.544 4.892 4.350 -0.004 0.000 0.278 371 E C -1.454 175.114 176.600 -0.053 0.000 0.976 371 E CA -0.826 55.535 56.400 -0.067 0.000 0.793 371 E CB 1.452 31.121 29.700 -0.052 0.000 1.311 371 E HN 0.720 nan 8.360 nan 0.000 0.460 379 D N 1.192 121.591 120.400 -0.001 0.000 2.412 379 D HA 0.346 4.983 4.640 -0.004 0.000 0.224 379 D C -0.264 175.911 176.300 -0.207 0.000 1.093 379 D CA 0.038 53.992 54.000 -0.075 0.000 0.850 379 D CB 0.766 41.639 40.800 0.122 0.000 1.046 379 D HN 0.054 nan 8.370 nan 0.000 0.507 380 C N 2.740 121.784 119.300 -0.425 0.000 2.454 380 C HA 0.665 5.123 4.460 -0.004 0.000 0.336 380 C C -0.504 174.114 174.990 -0.619 0.000 1.189 380 C CA -0.714 58.089 59.018 -0.358 0.000 1.877 380 C CB 0.194 27.826 27.740 -0.180 0.000 2.348 380 C HN 0.522 nan 8.230 nan 0.000 0.508 381 Y N -0.202 120.135 120.300 0.062 0.000 2.544 381 Y HA 0.514 5.062 4.550 -0.005 0.000 0.342 381 Y C -0.097 175.900 175.900 0.162 0.000 1.062 381 Y CA -0.797 57.377 58.100 0.123 0.000 1.023 381 Y CB 1.355 39.918 38.460 0.172 0.000 1.308 381 Y HN 0.494 nan 8.280 nan 0.000 0.457 382 K N 1.619 122.208 120.400 0.315 0.000 2.207 382 K HA 0.423 4.741 4.320 -0.004 0.000 0.255 382 K C -1.459 175.273 176.600 0.220 0.000 0.941 382 K CA -0.892 55.534 56.287 0.232 0.000 0.825 382 K CB 1.197 33.775 32.500 0.129 0.000 1.119 382 K HN 0.582 nan 8.250 nan 0.000 0.430 383 F N 2.892 122.741 119.950 -0.169 0.000 2.494 383 F HA 0.207 4.732 4.527 -0.004 0.000 0.369 383 F C 0.331 176.096 175.800 -0.058 0.000 1.098 383 F CA -0.422 57.410 58.000 -0.281 0.000 1.154 383 F CB 0.538 38.995 39.000 -0.905 0.000 1.103 383 F HN 0.597 nan 8.300 nan 0.000 0.549 384 A N 7.897 130.557 122.820 -0.267 0.000 2.640 384 A HA 0.398 4.716 4.320 -0.004 0.000 0.282 384 A C 0.074 177.461 177.584 -0.328 0.000 1.357 384 A CA -0.219 51.699 52.037 -0.197 0.000 0.946 384 A CB -1.093 17.893 19.000 -0.023 0.000 1.065 384 A HN 0.622 nan 8.150 nan 0.000 0.541 385 I N 0.589 120.724 120.570 -0.724 0.000 2.436 385 I HA 0.348 4.516 4.170 -0.004 0.000 0.289 385 I C -0.429 175.634 176.117 -0.090 0.000 1.010 385 I CA -0.203 60.829 61.300 -0.447 0.000 1.098 385 I CB 2.204 39.851 38.000 -0.588 0.000 1.266 385 I HN 0.111 nan 8.210 nan 0.000 0.434 386 S N 4.389 120.093 115.700 0.008 0.000 2.634 386 S HA 0.426 4.894 4.470 -0.004 0.000 0.296 386 S C -0.731 173.649 174.600 -0.367 0.000 1.104 386 S CA -0.757 57.376 58.200 -0.111 0.000 0.920 386 S CB 2.125 65.257 63.200 -0.112 0.000 1.111 386 S HN 0.605 nan 8.310 nan 0.000 0.493 387 Q N 0.928 120.229 119.800 -0.831 0.000 2.299 387 Q HA 0.526 4.863 4.340 -0.004 0.000 0.246 387 Q C -0.673 175.136 176.000 -0.318 0.000 0.935 387 Q CA -0.125 55.202 55.803 -0.794 0.000 0.887 387 Q CB 0.914 29.105 28.738 -0.911 0.000 1.223 387 Q HN 0.668 nan 8.270 nan 0.000 0.439 388 S N 0.765 116.351 115.700 -0.190 0.000 2.569 388 S HA 0.432 4.899 4.470 -0.004 0.000 0.280 388 S C -0.459 174.081 174.600 -0.101 0.000 1.111 388 S CA -0.239 57.887 58.200 -0.125 0.000 0.887 388 S CB 1.616 64.757 63.200 -0.099 0.000 1.095 388 S HN 0.675 nan 8.310 nan 0.000 0.476 389 S N 1.128 116.764 115.700 -0.107 0.000 2.663 389 S HA 0.196 4.664 4.470 -0.004 0.000 0.243 389 S C 0.652 175.142 174.600 -0.183 0.000 1.009 389 S CA 0.353 58.484 58.200 -0.115 0.000 0.988 389 S CB 0.222 63.377 63.200 -0.075 0.000 0.896 389 S HN 0.905 nan 8.310 nan 0.000 0.502 390 T N -0.620 113.824 114.554 -0.184 0.000 3.337 390 T HA 0.562 4.909 4.350 -0.004 0.000 0.299 390 T C 0.729 175.296 174.700 -0.222 0.000 0.998 390 T CA 0.594 62.572 62.100 -0.203 0.000 0.948 390 T CB -0.253 68.523 68.868 -0.154 0.000 1.170 390 T HN 1.427 nan 8.240 nan 0.000 0.508 391 G N 0.882 109.551 108.800 -0.218 0.000 2.685 391 G HA2 -0.081 3.876 3.960 -0.004 0.000 0.387 391 G HA3 -0.081 3.876 3.960 -0.004 0.000 0.387 391 G C -0.509 174.336 174.900 -0.092 0.000 1.324 391 G CA -0.504 44.501 45.100 -0.158 0.000 0.878 391 G HN 0.505 nan 8.290 nan 0.000 0.527 392 T N 0.434 114.961 114.554 -0.045 0.000 2.794 392 T HA 0.502 4.849 4.350 -0.004 0.000 0.296 392 T C 0.343 175.017 174.700 -0.044 0.000 0.949 392 T CA 0.011 62.099 62.100 -0.019 0.000 1.101 392 T CB 1.240 70.118 68.868 0.018 0.000 0.905 392 T HN 1.076 nan 8.240 nan 0.000 0.516 393 V N 5.549 125.441 119.914 -0.038 0.000 2.350 393 V HA 0.340 4.457 4.120 -0.004 0.000 0.285 393 V C 0.022 176.119 176.094 0.006 0.000 1.014 393 V CA -0.728 61.553 62.300 -0.032 0.000 0.831 393 V CB 1.295 33.089 31.823 -0.048 0.000 1.000 393 V HN 0.906 nan 8.190 nan 0.000 0.433 394 M N 4.606 124.226 119.600 0.032 0.000 2.319 394 M HA 0.394 4.871 4.480 -0.004 0.000 0.343 394 M C 1.002 177.355 176.300 0.088 0.000 1.364 394 M CA 0.191 55.525 55.300 0.057 0.000 1.292 394 M CB 0.613 33.252 32.600 0.066 0.000 1.432 394 M HN 0.818 nan 8.290 nan 0.000 0.448 395 G N 1.044 109.890 108.800 0.076 0.000 2.494 395 G HA2 0.465 4.423 3.960 -0.004 0.000 0.270 395 G HA3 0.465 4.423 3.960 -0.004 0.000 0.270 395 G C 0.890 175.859 174.900 0.115 0.000 1.423 395 G CA 0.057 45.211 45.100 0.088 0.000 1.055 395 G HN 0.724 nan 8.290 nan 0.000 0.536 396 A N -1.103 121.790 122.820 0.122 0.000 1.902 396 A HA -0.028 4.289 4.320 -0.004 0.000 0.217 396 A C 2.607 180.283 177.584 0.153 0.000 1.181 396 A CA 2.977 55.104 52.037 0.149 0.000 0.623 396 A CB -1.039 18.095 19.000 0.223 0.000 0.818 396 A HN 1.315 nan 8.150 nan 0.000 0.443 397 V N -1.946 118.052 119.914 0.140 0.000 2.594 397 V HA -0.199 3.919 4.120 -0.004 0.000 0.253 397 V C 2.072 178.257 176.094 0.153 0.000 1.069 397 V CA 1.742 64.124 62.300 0.137 0.000 1.082 397 V CB -0.898 30.996 31.823 0.118 0.000 0.680 397 V HN 0.421 nan 8.190 nan 0.000 0.469 398 I N -0.085 120.585 120.570 0.165 0.000 2.277 398 I HA -0.075 4.092 4.170 -0.004 0.000 0.243 398 I C 2.690 179.010 176.117 0.338 0.000 1.094 398 I CA 1.868 63.302 61.300 0.225 0.000 1.393 398 I CB -0.928 37.169 38.000 0.163 0.000 1.078 398 I HN 0.325 nan 8.210 nan 0.000 0.417 399 M N 0.189 119.948 119.600 0.265 0.000 2.279 399 M HA -0.138 4.340 4.480 -0.004 0.000 0.264 399 M C 0.508 176.927 176.300 0.198 0.000 1.062 399 M CA 0.957 56.420 55.300 0.273 0.000 1.099 399 M CB -0.426 32.260 32.600 0.143 0.000 1.394 399 M HN 0.135 nan 8.290 nan 0.000 0.426 400 E N 0.254 120.523 120.200 0.115 0.000 2.415 400 E HA 0.143 4.491 4.350 -0.004 0.000 0.263 400 E C 0.984 177.532 176.600 -0.086 0.000 0.995 400 E CA 0.492 56.910 56.400 0.030 0.000 0.915 400 E CB 0.316 30.065 29.700 0.080 0.000 0.951 400 E HN 0.480 nan 8.360 nan 0.000 0.449 401 G N 2.858 111.572 108.800 -0.143 0.000 2.176 401 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.253 401 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.253 401 G C -0.147 174.440 174.900 -0.522 0.000 0.979 401 G CA -0.165 44.750 45.100 -0.307 0.000 0.641 401 G HN 0.451 nan 8.290 nan 0.000 0.530 402 F N -1.041 118.960 119.950 0.086 0.000 2.561 402 F HA 0.666 5.190 4.527 -0.005 0.000 0.321 402 F C -0.086 175.763 175.800 0.082 0.000 1.065 402 F CA -1.599 56.463 58.000 0.103 0.000 0.934 402 F CB 1.515 40.617 39.000 0.169 0.000 1.215 402 F HN 0.004 nan 8.300 nan 0.000 0.471 403 Y N 2.593 122.950 120.300 0.095 0.000 2.335 403 Y HA 0.638 5.186 4.550 -0.003 0.000 0.339 403 Y C -1.018 174.723 175.900 -0.265 0.000 0.987 403 Y CA -1.345 56.702 58.100 -0.089 0.000 1.140 403 Y CB 0.934 39.328 38.460 -0.110 0.000 1.173 403 Y HN 0.276 nan 8.280 nan 0.000 0.486 404 V N 7.280 126.824 119.914 -0.616 0.000 2.409 404 V HA 0.380 4.497 4.120 -0.004 0.000 0.291 404 V C -0.717 174.777 176.094 -1.001 0.000 1.020 404 V CA -1.027 60.715 62.300 -0.929 0.000 0.848 404 V CB 1.397 32.722 31.823 -0.831 0.000 0.990 404 V HN 0.541 nan 8.190 nan 0.000 0.430 405 V N 5.501 124.778 119.914 -1.061 0.000 2.350 405 V HA 0.415 4.532 4.120 -0.004 0.000 0.276 405 V C -0.408 175.195 176.094 -0.820 0.000 1.028 405 V CA -0.283 61.539 62.300 -0.796 0.000 0.860 405 V CB 0.941 32.421 31.823 -0.572 0.000 0.990 405 V HN 0.716 nan 8.190 nan 0.000 0.453 406 F N 2.849 122.288 119.950 -0.850 0.000 2.384 406 F HA 0.286 4.810 4.527 -0.005 0.000 0.359 406 F C 0.807 176.242 175.800 -0.608 0.000 1.143 406 F CA -0.421 57.019 58.000 -0.933 0.000 1.216 406 F CB 0.467 38.400 39.000 -1.778 0.000 1.512 406 F HN 0.426 nan 8.300 nan 0.000 0.573 407 D N 2.920 123.204 120.400 -0.194 0.000 2.517 407 D HA 0.106 4.743 4.640 -0.004 0.000 0.220 407 D C 1.362 177.689 176.300 0.045 0.000 1.158 407 D CA 0.061 54.025 54.000 -0.060 0.000 0.992 407 D CB 0.278 41.060 40.800 -0.031 0.000 1.058 407 D HN 0.438 nan 8.370 nan 0.000 0.516 408 R N 1.542 122.105 120.500 0.103 0.000 2.115 408 R HA -0.056 4.281 4.340 -0.004 0.000 0.230 408 R C 2.067 178.488 176.300 0.201 0.000 1.111 408 R CA 1.253 57.507 56.100 0.256 0.000 0.976 408 R CB 0.039 30.538 30.300 0.333 0.000 0.870 408 R HN 0.330 nan 8.270 nan 0.000 0.445 409 A N 1.126 124.031 122.820 0.142 0.000 1.972 409 A HA -0.122 4.195 4.320 -0.004 0.000 0.219 409 A C 1.709 179.330 177.584 0.062 0.000 1.169 409 A CA 1.175 53.275 52.037 0.105 0.000 0.635 409 A CB -0.111 18.940 19.000 0.085 0.000 0.810 409 A HN 0.202 nan 8.150 nan 0.000 0.446 410 R N -1.070 119.449 120.500 0.033 0.000 2.509 410 R HA 0.184 4.522 4.340 -0.004 0.000 0.300 410 R C -0.595 175.717 176.300 0.020 0.000 0.985 410 R CA -0.131 55.967 56.100 -0.005 0.000 1.092 410 R CB 0.177 30.429 30.300 -0.080 0.000 1.237 410 R HN 0.404 nan 8.270 nan 0.000 0.546 411 K N 1.824 122.269 120.400 0.075 0.000 3.451 411 K HA -0.248 4.069 4.320 -0.004 0.000 0.273 411 K C -0.663 176.003 176.600 0.110 0.000 0.944 411 K CA 0.954 57.306 56.287 0.108 0.000 0.734 411 K CB -1.242 31.299 32.500 0.068 0.000 1.437 411 K HN 0.487 nan 8.250 nan 0.000 0.454 412 R N -0.806 119.762 120.500 0.112 0.000 2.716 412 R HA 0.675 5.012 4.340 -0.004 0.000 0.271 412 R C -1.195 175.160 176.300 0.092 0.000 1.028 412 R CA -1.169 55.009 56.100 0.130 0.000 0.883 412 R CB 1.268 31.636 30.300 0.113 0.000 1.250 412 R HN 0.069 nan 8.270 nan 0.000 0.465 413 I N 0.857 121.475 120.570 0.081 0.000 2.465 413 I HA 0.476 4.644 4.170 -0.004 0.000 0.291 413 I C 0.042 176.033 176.117 -0.211 0.000 1.014 413 I CA -0.840 60.332 61.300 -0.214 0.000 1.093 413 I CB 2.377 40.179 38.000 -0.329 0.000 1.267 413 I HN 0.860 nan 8.210 nan 0.000 0.431 414 G N 5.103 113.537 108.800 -0.610 0.000 2.389 414 G HA2 0.723 4.680 3.960 -0.004 0.000 0.328 414 G HA3 0.723 4.680 3.960 -0.004 0.000 0.328 414 G C -1.330 173.003 174.900 -0.944 0.000 1.133 414 G CA -0.220 44.276 45.100 -1.007 0.000 0.891 414 G HN 0.320 nan 8.290 nan 0.000 0.485 415 F N 0.409 119.990 119.950 -0.615 0.000 2.540 415 F HA 0.746 5.270 4.527 -0.005 0.000 0.317 415 F C 0.407 176.008 175.800 -0.333 0.000 1.104 415 F CA -0.455 57.299 58.000 -0.410 0.000 0.913 415 F CB 2.764 41.583 39.000 -0.301 0.000 1.170 415 F HN 0.738 nan 8.300 nan 0.000 0.450 416 A N 1.369 124.193 122.820 0.006 0.000 2.609 416 A HA 0.746 5.064 4.320 -0.004 0.000 0.291 416 A C -1.637 176.153 177.584 0.343 0.000 1.096 416 A CA -0.816 51.278 52.037 0.094 0.000 0.684 416 A CB 1.137 20.046 19.000 -0.152 0.000 1.282 416 A HN 0.433 nan 8.150 nan 0.000 0.412 417 V N 1.819 121.927 119.914 0.323 0.000 2.479 417 V HA 0.291 4.409 4.120 -0.004 0.000 0.281 417 V C 1.192 177.407 176.094 0.201 0.000 1.031 417 V CA 0.391 62.845 62.300 0.257 0.000 1.038 417 V CB 0.984 32.873 31.823 0.109 0.000 0.981 417 V HN 0.938 nan 8.190 nan 0.000 0.478 418 S N 4.228 120.008 115.700 0.134 0.000 2.593 418 S HA 0.369 4.836 4.470 -0.004 0.000 0.269 418 S C 1.386 176.036 174.600 0.084 0.000 1.334 418 S CA 0.012 58.262 58.200 0.083 0.000 1.015 418 S CB 1.317 64.514 63.200 -0.006 0.000 0.912 418 S HN 0.957 nan 8.310 nan 0.000 0.541 419 A N 1.912 124.724 122.820 -0.014 0.000 2.066 419 A HA -0.016 4.302 4.320 -0.004 0.000 0.218 419 A C 1.808 179.304 177.584 -0.146 0.000 1.157 419 A CA 1.193 53.214 52.037 -0.026 0.000 0.670 419 A CB -1.088 17.852 19.000 -0.100 0.000 0.804 419 A HN 1.196 nan 8.150 nan 0.000 0.453 420 C N 0.613 119.722 119.300 -0.319 0.000 2.336 420 C HA 0.418 4.876 4.460 -0.004 0.000 0.332 420 C C 0.867 175.667 174.990 -0.317 0.000 1.375 420 C CA -0.817 57.765 59.018 -0.727 0.000 1.785 420 C CB -2.524 24.451 27.740 -1.276 0.000 2.407 420 C HN 0.620 nan 8.230 nan 0.000 0.562 421 H N 0.231 119.249 119.070 -0.086 0.000 2.836 421 H HA 0.376 4.929 4.556 -0.005 0.000 0.368 421 H C 0.240 175.612 175.328 0.073 0.000 1.164 421 H CA 0.457 56.466 56.048 -0.064 0.000 1.425 421 H CB 0.818 30.523 29.762 -0.094 0.000 1.414 421 H HN 0.458 nan 8.280 nan 0.000 0.614 422 V N 1.165 121.135 119.914 0.093 0.000 2.811 422 V HA -0.017 4.100 4.120 -0.004 0.000 0.302 422 V C 1.788 177.940 176.094 0.097 0.000 1.063 422 V CA -0.077 62.257 62.300 0.057 0.000 1.088 422 V CB 0.751 32.548 31.823 -0.043 0.000 0.982 422 V HN 1.076 nan 8.190 nan 0.000 0.485 423 H N 2.385 121.372 119.070 -0.139 0.000 2.265 423 H HA 0.009 4.562 4.556 -0.005 0.000 0.305 423 H C 0.735 175.979 175.328 -0.140 0.000 1.054 423 H CA 0.995 56.967 56.048 -0.125 0.000 1.296 423 H CB -0.862 28.793 29.762 -0.179 0.000 1.395 423 H HN 0.921 nan 8.280 nan 0.000 0.502 424 D N 0.579 120.278 120.400 -1.169 0.000 8.931 424 D HA -0.153 4.484 4.640 -0.004 0.000 0.291 424 D C 0.738 176.749 176.300 -0.481 0.000 2.461 424 D CA 0.938 54.461 54.000 -0.796 0.000 2.244 424 D CB 0.131 40.667 40.800 -0.441 0.000 0.968 424 D HN 0.612 nan 8.370 nan 0.000 0.690 425 E N 1.736 121.609 120.200 -0.545 0.000 2.268 425 E HA -0.122 4.226 4.350 -0.004 0.000 0.195 425 E C 0.992 177.076 176.600 -0.860 0.000 0.995 425 E CA 0.849 56.798 56.400 -0.752 0.000 0.836 425 E CB 0.096 29.139 29.700 -1.094 0.000 0.763 425 E HN 0.609 nan 8.360 nan 0.000 0.491 426 F N -1.159 118.756 119.950 -0.058 0.000 2.817 426 F HA 0.317 4.842 4.527 -0.004 0.000 0.333 426 F C 0.624 176.406 175.800 -0.030 0.000 1.085 426 F CA -0.416 57.567 58.000 -0.028 0.000 1.170 426 F CB 0.823 39.816 39.000 -0.011 0.000 1.066 426 F HN -0.341 nan 8.300 nan 0.000 0.564 427 R N -0.225 120.313 120.500 0.064 0.000 2.837 427 R HA 0.659 4.997 4.340 -0.004 0.000 0.271 427 R C -0.792 175.491 176.300 -0.029 0.000 0.993 427 R CA -0.731 55.388 56.100 0.031 0.000 0.931 427 R CB 2.232 32.556 30.300 0.040 0.000 1.206 427 R HN -0.067 nan 8.270 nan 0.000 0.474 428 T N -0.724 113.820 114.554 -0.017 0.000 2.971 428 T HA 0.596 4.943 4.350 -0.004 0.000 0.304 428 T C -0.528 174.155 174.700 -0.029 0.000 1.038 428 T CA -0.593 61.483 62.100 -0.040 0.000 1.007 428 T CB 1.442 70.276 68.868 -0.057 0.000 1.055 428 T HN 0.713 nan 8.240 nan 0.000 0.451 429 A N 2.883 125.678 122.820 -0.042 0.000 2.555 429 A HA 0.668 4.986 4.320 -0.004 0.000 0.233 429 A C 0.719 178.323 177.584 0.032 0.000 1.060 429 A CA 0.235 52.267 52.037 -0.009 0.000 0.759 429 A CB -0.560 18.367 19.000 -0.121 0.000 0.995 429 A HN 1.912 nan 8.150 nan 0.000 0.506 430 A N 0.891 123.805 122.820 0.156 0.000 2.612 430 A HA 0.622 4.939 4.320 -0.004 0.000 0.293 430 A C -1.204 176.487 177.584 0.179 0.000 1.075 430 A CA -0.396 51.726 52.037 0.142 0.000 0.680 430 A CB 1.285 20.315 19.000 0.050 0.000 1.279 430 A HN 1.420 nan 8.150 nan 0.000 0.411 431 V N 1.764 121.751 119.914 0.121 0.000 2.349 431 V HA 0.499 4.617 4.120 -0.004 0.000 0.284 431 V C -0.384 175.651 176.094 -0.098 0.000 1.014 431 V CA -0.168 62.134 62.300 0.004 0.000 0.826 431 V CB 0.856 32.722 31.823 0.072 0.000 1.009 431 V HN 0.902 nan 8.190 nan 0.000 0.431 432 E N 2.385 122.462 120.200 -0.206 0.000 2.288 432 E HA 0.859 5.207 4.350 -0.004 0.000 0.268 432 E C 0.048 176.417 176.600 -0.384 0.000 0.885 432 E CA -0.558 55.712 56.400 -0.215 0.000 0.767 432 E CB 2.792 32.492 29.700 -0.001 0.000 1.220 432 E HN 0.835 nan 8.360 nan 0.000 0.427 433 G N 1.585 110.031 108.800 -0.590 0.000 2.495 433 G HA2 0.431 4.388 3.960 -0.004 0.000 0.294 433 G HA3 0.431 4.388 3.960 -0.004 0.000 0.294 433 G C -2.880 171.777 174.900 -0.406 0.000 1.397 433 G CA -0.815 43.824 45.100 -0.767 0.000 0.790 433 G HN 0.377 nan 8.290 nan 0.000 0.486 434 P HA 0.730 nan 4.420 nan 0.000 0.278 434 P C -1.515 175.548 177.300 -0.394 0.000 1.258 434 P CA -0.411 62.594 63.100 -0.158 0.000 0.811 434 P CB 1.171 32.960 31.700 0.149 0.000 1.063 435 F N -0.830 119.128 119.950 0.013 0.000 2.565 435 F HA 0.350 4.874 4.527 -0.004 0.000 0.313 435 F C -0.047 175.784 175.800 0.051 0.000 1.091 435 F CA -1.059 56.966 58.000 0.042 0.000 0.915 435 F CB 2.235 41.294 39.000 0.097 0.000 1.208 435 F HN 0.009 nan 8.300 nan 0.000 0.453 436 V N 3.415 123.447 119.914 0.197 0.000 2.407 436 V HA 0.769 4.886 4.120 -0.004 0.000 0.278 436 V C -0.380 175.773 176.094 0.098 0.000 1.037 436 V CA 0.236 62.609 62.300 0.122 0.000 0.900 436 V CB 1.049 32.916 31.823 0.075 0.000 0.983 436 V HN 0.941 nan 8.190 nan 0.000 0.459 437 T N 4.881 119.477 114.554 0.071 0.000 2.696 437 T HA 0.579 4.927 4.350 -0.004 0.000 0.291 437 T C -0.570 174.142 174.700 0.021 0.000 1.095 437 T CA -0.962 61.151 62.100 0.021 0.000 1.026 437 T CB 1.024 69.894 68.868 0.003 0.000 1.390 437 T HN 0.430 nan 8.240 nan 0.000 0.513 438 L N 1.367 122.593 121.223 0.005 0.000 2.474 438 L HA 0.428 4.766 4.340 -0.004 0.000 0.259 438 L C 0.508 177.394 176.870 0.027 0.000 1.232 438 L CA 0.453 55.301 54.840 0.014 0.000 0.821 438 L CB -0.145 41.919 42.059 0.010 0.000 1.108 438 L HN 0.787 nan 8.230 nan 0.000 0.495 439 D N -0.390 120.028 120.400 0.029 0.000 2.437 439 D HA 0.210 4.847 4.640 -0.004 0.000 0.259 439 D C 1.008 177.333 176.300 0.041 0.000 1.118 439 D CA -0.490 53.532 54.000 0.036 0.000 1.017 439 D CB 0.896 41.714 40.800 0.030 0.000 1.120 439 D HN 0.443 nan 8.370 nan 0.000 0.541 440 M N 0.337 119.964 119.600 0.045 0.000 2.149 440 M HA -0.205 4.273 4.480 -0.004 0.000 0.261 440 M C 1.523 177.849 176.300 0.043 0.000 1.064 440 M CA 1.685 57.016 55.300 0.051 0.000 1.102 440 M CB 0.150 32.780 32.600 0.050 0.000 1.369 440 M HN 0.322 nan 8.290 nan 0.000 0.408 441 E N 0.543 120.761 120.200 0.030 0.000 2.106 441 E HA -0.187 4.160 4.350 -0.004 0.000 0.192 441 E C 1.382 177.993 176.600 0.020 0.000 0.984 441 E CA 1.777 58.189 56.400 0.019 0.000 0.806 441 E CB -0.129 29.578 29.700 0.011 0.000 0.750 441 E HN 0.569 nan 8.360 nan 0.000 0.458 442 D N -1.106 119.308 120.400 0.023 0.000 2.234 442 D HA -0.057 4.580 4.640 -0.004 0.000 0.205 442 D C 1.313 177.631 176.300 0.030 0.000 0.962 442 D CA 0.953 54.964 54.000 0.018 0.000 0.855 442 D CB 0.152 40.961 40.800 0.014 0.000 0.951 442 D HN 0.307 nan 8.370 nan 0.000 0.500 443 c N 0.372 119.001 118.600 0.049 0.000 2.935 443 c HA 0.300 4.868 4.570 -0.004 0.000 0.308 443 c C 1.454 175.609 174.090 0.108 0.000 1.263 443 c CA -0.563 55.809 56.329 0.073 0.000 1.738 443 c CB -0.012 42.547 42.510 0.082 0.000 2.237 443 c HN 0.148 nan 8.230 nan 0.000 0.600 444 G N -0.213 108.649 108.800 0.102 0.000 2.370 444 G HA2 0.403 4.360 3.960 -0.004 0.000 0.272 444 G HA3 0.403 4.360 3.960 -0.004 0.000 0.272 444 G C -0.999 174.000 174.900 0.164 0.000 1.208 444 G CA 0.160 45.340 45.100 0.134 0.000 0.856 444 G HN 0.377 nan 8.290 nan 0.000 0.500 445 Y N 2.159 122.516 120.300 0.096 0.000 2.335 445 Y HA 0.244 4.791 4.550 -0.004 0.000 0.331 445 Y C 0.473 176.428 175.900 0.091 0.000 1.094 445 Y CA -0.568 57.598 58.100 0.109 0.000 1.253 445 Y CB 0.749 39.317 38.460 0.181 0.000 1.203 445 Y HN 0.538 nan 8.280 nan 0.000 0.508 446 N N 7.496 125.903 118.700 -0.488 0.000 2.457 446 N HA 0.321 5.058 4.740 -0.004 0.000 0.250 446 N C -0.568 174.649 175.510 -0.488 0.000 0.982 446 N CA -0.606 52.236 53.050 -0.347 0.000 0.941 446 N CB 0.914 39.258 38.487 -0.238 0.000 1.120 446 N HN 0.631 nan 8.380 nan 0.000 0.505 447 I N 0.000 120.453 120.570 -0.194 0.000 2.984 447 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 447 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 447 I CB 0.000 38.089 38.000 0.148 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494