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 3nsh_1_A DATA FIRST_RESID 4 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEXXXXXXD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.880 174.600 0.466 0.000 1.055 4 S CA 0.000 58.500 58.200 0.501 0.000 1.107 4 S CB 0.000 63.365 63.200 0.276 0.000 0.593 5 F N -0.928 119.092 119.950 0.116 0.000 3.093 5 F HA 0.159 4.696 4.527 0.016 0.000 0.335 5 F C 0.692 176.537 175.800 0.075 0.000 1.096 5 F CA -0.707 57.346 58.000 0.087 0.000 0.861 5 F CB 0.563 39.611 39.000 0.080 0.000 1.485 5 F HN -0.040 nan 8.300 nan 0.000 0.448 6 V N 1.189 121.172 119.914 0.115 0.000 2.667 6 V HA -0.136 3.994 4.120 0.017 0.000 0.252 6 V C 1.474 177.630 176.094 0.103 0.000 1.065 6 V CA 2.663 64.993 62.300 0.051 0.000 1.083 6 V CB -0.259 31.536 31.823 -0.047 0.000 0.692 6 V HN 0.765 nan 8.190 nan 0.000 0.468 7 E N -0.284 120.019 120.200 0.171 0.000 2.209 7 E HA -0.190 4.170 4.350 0.017 0.000 0.196 7 E C 1.825 178.539 176.600 0.189 0.000 0.993 7 E CA 1.720 58.234 56.400 0.190 0.000 0.819 7 E CB -0.130 29.710 29.700 0.234 0.000 0.745 7 E HN 0.654 nan 8.360 nan 0.000 0.477 8 M N -0.572 119.136 119.600 0.180 0.000 2.333 8 M HA 0.117 4.606 4.480 0.017 0.000 0.257 8 M C -0.194 176.170 176.300 0.106 0.000 1.078 8 M CA -0.221 55.171 55.300 0.154 0.000 1.005 8 M CB 1.209 33.907 32.600 0.163 0.000 1.444 8 M HN -0.219 nan 8.290 nan 0.000 0.496 9 V N 2.547 122.513 119.914 0.087 0.000 2.655 9 V HA -0.051 4.079 4.120 0.017 0.000 0.300 9 V C 0.316 176.416 176.094 0.010 0.000 1.044 9 V CA 0.478 62.806 62.300 0.048 0.000 1.095 9 V CB 0.340 32.180 31.823 0.028 0.000 0.952 9 V HN 0.526 nan 8.190 nan 0.000 0.485 10 D N 2.846 123.247 120.400 0.000 0.000 2.870 10 D HA -0.161 4.489 4.640 0.017 0.000 0.228 10 D C 0.860 177.124 176.300 -0.060 0.000 1.147 10 D CA 1.207 55.191 54.000 -0.028 0.000 0.757 10 D CB -0.954 39.822 40.800 -0.040 0.000 1.091 10 D HN 0.932 nan 8.370 nan 0.000 0.429 11 N N -0.123 118.558 118.700 -0.031 0.000 2.336 11 N HA -0.000 4.750 4.740 0.017 0.000 0.189 11 N C 0.454 175.942 175.510 -0.036 0.000 1.113 11 N CA 0.150 53.176 53.050 -0.039 0.000 0.858 11 N CB 0.185 38.702 38.487 0.051 0.000 0.970 11 N HN 0.339 nan 8.380 nan 0.000 0.471 12 L N -0.071 121.125 121.223 -0.045 0.000 2.331 12 L HA 0.595 4.945 4.340 0.017 0.000 0.275 12 L C 0.118 176.894 176.870 -0.158 0.000 1.022 12 L CA -0.893 53.901 54.840 -0.078 0.000 0.812 12 L CB 1.445 43.520 42.059 0.026 0.000 1.257 12 L HN -0.073 nan 8.230 nan 0.000 0.435 13 R N -0.031 120.206 120.500 -0.438 0.000 2.846 13 R HA 0.902 5.252 4.340 0.017 0.000 0.263 13 R C -0.698 175.181 176.300 -0.702 0.000 1.080 13 R CA -0.293 55.491 56.100 -0.526 0.000 0.961 13 R CB 2.215 32.204 30.300 -0.519 0.000 1.231 13 R HN 0.828 nan 8.270 nan 0.000 0.465 14 G N -0.011 108.570 108.800 -0.364 0.000 2.321 14 G HA2 0.289 4.259 3.960 0.017 0.000 0.296 14 G HA3 0.289 4.259 3.960 0.017 0.000 0.296 14 G C -1.784 173.096 174.900 -0.034 0.000 1.287 14 G CA -0.899 44.136 45.100 -0.107 0.000 0.846 14 G HN 0.289 nan 8.290 nan 0.000 0.508 15 K N 0.259 120.666 120.400 0.012 0.000 2.259 15 K HA 0.646 4.976 4.320 0.017 0.000 0.252 15 K C 0.136 176.697 176.600 -0.065 0.000 0.936 15 K CA -0.582 55.694 56.287 -0.018 0.000 0.810 15 K CB 2.107 34.620 32.500 0.021 0.000 1.143 15 K HN 0.484 nan 8.250 nan 0.000 0.427 16 S N 0.731 116.399 115.700 -0.054 0.000 2.573 16 S HA 0.071 4.551 4.470 0.017 0.000 0.297 16 S C 1.327 175.922 174.600 -0.009 0.000 1.280 16 S CA 1.614 59.793 58.200 -0.036 0.000 1.061 16 S CB -0.338 62.863 63.200 0.002 0.000 0.812 16 S HN 0.879 nan 8.310 nan 0.000 0.500 17 G N 3.873 112.677 108.800 0.007 0.000 2.196 17 G HA2 -0.287 3.683 3.960 0.017 0.000 0.268 17 G HA3 -0.287 3.683 3.960 0.017 0.000 0.268 17 G C 0.388 175.317 174.900 0.048 0.000 0.975 17 G CA 0.862 45.982 45.100 0.033 0.000 0.648 17 G HN 0.780 nan 8.290 nan 0.000 0.538 18 Q N -0.012 119.821 119.800 0.056 0.000 2.172 18 Q HA 0.473 4.823 4.340 0.017 0.000 0.217 18 Q C 1.128 177.263 176.000 0.225 0.000 0.832 18 Q CA 0.091 55.987 55.803 0.155 0.000 1.010 18 Q CB 1.049 29.876 28.738 0.149 0.000 1.133 18 Q HN 1.615 nan 8.270 nan 0.000 0.489 19 G N 0.857 109.697 108.800 0.066 0.000 2.795 19 G HA2 -0.270 3.700 3.960 0.017 0.000 0.664 19 G HA3 -0.270 3.700 3.960 0.017 0.000 0.664 19 G C -1.244 173.637 174.900 -0.032 0.000 1.381 19 G CA -0.885 44.240 45.100 0.040 0.000 0.853 19 G HN 0.202 nan 8.290 nan 0.000 0.545 20 Y N -0.103 120.188 120.300 -0.014 0.000 2.409 20 Y HA 0.700 5.260 4.550 0.016 0.000 0.339 20 Y C 0.614 176.494 175.900 -0.032 0.000 1.033 20 Y CA -0.255 57.817 58.100 -0.045 0.000 1.094 20 Y CB 1.984 40.398 38.460 -0.076 0.000 1.210 20 Y HN 0.836 nan 8.280 nan 0.000 0.456 21 Y N -0.076 120.282 120.300 0.096 0.000 2.576 21 Y HA 0.847 5.407 4.550 0.017 0.000 0.346 21 Y C -1.708 174.228 175.900 0.059 0.000 1.018 21 Y CA -1.671 56.448 58.100 0.031 0.000 1.050 21 Y CB 1.085 39.594 38.460 0.083 0.000 1.280 21 Y HN 0.466 nan 8.280 nan 0.000 0.474 22 V N 1.255 121.294 119.914 0.209 0.000 3.001 22 V HA 0.449 4.579 4.120 0.017 0.000 0.314 22 V C -0.996 175.214 176.094 0.194 0.000 1.099 22 V CA -0.872 61.503 62.300 0.125 0.000 0.989 22 V CB 1.937 33.777 31.823 0.028 0.000 1.040 22 V HN 0.995 nan 8.190 nan 0.000 0.434 23 E N 4.769 125.080 120.200 0.185 0.000 2.259 23 E HA 0.524 4.884 4.350 0.017 0.000 0.281 23 E C -0.821 175.835 176.600 0.094 0.000 1.027 23 E CA -0.345 56.162 56.400 0.177 0.000 0.838 23 E CB 1.051 30.880 29.700 0.215 0.000 1.066 23 E HN 0.693 nan 8.360 nan 0.000 0.401 24 M N 1.880 121.522 119.600 0.070 0.000 2.755 24 M HA 0.400 4.890 4.480 0.017 0.000 0.298 24 M C -0.585 175.738 176.300 0.038 0.000 1.251 24 M CA -0.951 54.361 55.300 0.021 0.000 0.817 24 M CB 2.461 35.045 32.600 -0.027 0.000 1.760 24 M HN 0.573 nan 8.290 nan 0.000 0.473 25 T N -0.493 114.077 114.554 0.028 0.000 2.912 25 T HA 0.787 5.147 4.350 0.017 0.000 0.299 25 T C -0.863 173.860 174.700 0.039 0.000 1.052 25 T CA -0.800 61.320 62.100 0.033 0.000 0.996 25 T CB 1.480 70.365 68.868 0.028 0.000 1.070 25 T HN 0.713 nan 8.240 nan 0.000 0.465 26 V N -0.801 119.123 119.914 0.018 0.000 2.823 26 V HA 1.017 5.147 4.120 0.017 0.000 0.312 26 V C 0.512 176.642 176.094 0.061 0.000 1.072 26 V CA 0.051 62.347 62.300 -0.006 0.000 0.937 26 V CB 0.660 32.334 31.823 -0.249 0.000 1.013 26 V HN 2.139 nan 8.190 nan 0.000 0.430 27 G N 2.736 111.607 108.800 0.119 0.000 2.758 27 G HA2 0.082 4.052 3.960 0.017 0.000 0.686 27 G HA3 0.082 4.052 3.960 0.017 0.000 0.686 27 G C -0.435 174.537 174.900 0.121 0.000 1.389 27 G CA -0.315 44.894 45.100 0.181 0.000 0.845 27 G HN 1.813 nan 8.290 nan 0.000 0.572 28 S N 2.876 118.645 115.700 0.114 0.000 2.498 28 S HA 0.724 5.204 4.470 0.017 0.000 0.317 28 S C -1.903 172.737 174.600 0.067 0.000 1.090 28 S CA -0.809 57.437 58.200 0.078 0.000 1.089 28 S CB 2.374 65.614 63.200 0.066 0.000 0.997 28 S HN 0.832 nan 8.310 nan 0.000 0.470 29 P HA 0.167 nan 4.420 nan 0.000 0.269 29 P C -2.809 174.524 177.300 0.055 0.000 1.217 29 P CA -1.354 61.772 63.100 0.044 0.000 0.783 29 P CB -0.824 30.894 31.700 0.030 0.000 0.898 30 P HA 0.020 nan 4.420 nan 0.000 0.262 30 P C -0.552 176.776 177.300 0.047 0.000 1.199 30 P CA 0.710 63.839 63.100 0.048 0.000 0.763 30 P CB 0.198 31.918 31.700 0.032 0.000 0.790 31 Q N 1.461 121.297 119.800 0.061 0.000 2.293 31 Q HA 0.382 4.732 4.340 0.017 0.000 0.261 31 Q C -0.152 175.874 176.000 0.043 0.000 0.960 31 Q CA -0.592 55.243 55.803 0.054 0.000 0.882 31 Q CB 1.156 29.946 28.738 0.088 0.000 1.275 31 Q HN 0.292 nan 8.270 nan 0.000 0.445 32 T N 3.751 118.326 114.554 0.036 0.000 2.749 32 T HA 0.463 4.823 4.350 0.017 0.000 0.295 32 T C -0.393 174.336 174.700 0.047 0.000 0.936 32 T CA -0.243 61.882 62.100 0.042 0.000 1.060 32 T CB 0.117 69.009 68.868 0.041 0.000 0.904 32 T HN 0.312 nan 8.240 nan 0.000 0.500 33 L N 3.624 124.883 121.223 0.061 0.000 2.401 33 L HA 0.493 4.842 4.340 0.017 0.000 0.266 33 L C -0.095 176.835 176.870 0.100 0.000 0.991 33 L CA -1.292 53.592 54.840 0.072 0.000 0.818 33 L CB 1.868 43.971 42.059 0.073 0.000 1.321 33 L HN 0.413 nan 8.230 nan 0.000 0.413 34 N N 3.188 121.946 118.700 0.096 0.000 2.442 34 N HA 0.345 5.095 4.740 0.017 0.000 0.265 34 N C -0.825 174.790 175.510 0.175 0.000 1.138 34 N CA -0.043 53.086 53.050 0.132 0.000 0.956 34 N CB 0.995 39.428 38.487 -0.089 0.000 1.067 34 N HN 0.308 nan 8.380 nan 0.000 0.474 35 I N 2.815 123.500 120.570 0.193 0.000 2.418 35 I HA 0.254 4.434 4.170 0.017 0.000 0.287 35 I C 0.366 176.506 176.117 0.038 0.000 1.008 35 I CA -0.746 60.631 61.300 0.127 0.000 1.104 35 I CB 1.453 39.522 38.000 0.115 0.000 1.264 35 I HN 0.296 nan 8.210 nan 0.000 0.438 36 L N 7.104 128.214 121.223 -0.188 0.000 2.453 36 L HA 0.274 4.624 4.340 0.017 0.000 0.272 36 L C -0.550 176.189 176.870 -0.219 0.000 1.182 36 L CA -0.078 54.533 54.840 -0.382 0.000 0.858 36 L CB 1.023 42.438 42.059 -1.074 0.000 1.120 36 L HN 0.312 nan 8.230 nan 0.000 0.474 37 V N 4.673 124.494 119.914 -0.155 0.000 2.350 37 V HA 0.271 4.401 4.120 0.017 0.000 0.276 37 V C -0.590 175.418 176.094 -0.144 0.000 1.028 37 V CA -0.257 61.950 62.300 -0.154 0.000 0.860 37 V CB 1.266 33.011 31.823 -0.130 0.000 0.990 37 V HN 0.739 nan 8.190 nan 0.000 0.453 38 D N 3.048 123.365 120.400 -0.139 0.000 2.358 38 D HA 0.218 4.868 4.640 0.017 0.000 0.253 38 D C 1.001 177.281 176.300 -0.032 0.000 1.288 38 D CA -0.162 53.795 54.000 -0.072 0.000 0.950 38 D CB 1.753 42.526 40.800 -0.045 0.000 1.197 38 D HN 0.562 nan 8.370 nan 0.000 0.550 39 T N -0.219 114.320 114.554 -0.025 0.000 3.148 39 T HA 0.164 4.524 4.350 0.017 0.000 0.253 39 T C 1.440 176.281 174.700 0.235 0.000 1.134 39 T CA 0.227 62.376 62.100 0.080 0.000 1.051 39 T CB 0.191 69.001 68.868 -0.098 0.000 0.959 39 T HN 0.291 nan 8.240 nan 0.000 0.525 40 G N 0.921 109.825 108.800 0.173 0.000 3.448 40 G HA2 0.479 4.449 3.960 0.017 0.000 0.261 40 G HA3 0.479 4.449 3.960 0.017 0.000 0.261 40 G C 0.158 175.210 174.900 0.252 0.000 1.173 40 G CA 0.058 45.301 45.100 0.238 0.000 0.835 40 G HN 0.808 nan 8.290 nan 0.000 0.534 41 S N -2.182 113.622 115.700 0.173 0.000 2.661 41 S HA 0.589 5.069 4.470 0.017 0.000 0.268 41 S C -0.140 174.517 174.600 0.094 0.000 1.162 41 S CA -0.129 58.164 58.200 0.156 0.000 0.817 41 S CB 1.410 64.819 63.200 0.348 0.000 1.141 41 S HN 0.020 nan 8.310 nan 0.000 0.477 42 S N 0.156 115.912 115.700 0.092 0.000 2.960 42 S HA 0.392 4.872 4.470 0.017 0.000 0.256 42 S C -0.642 174.049 174.600 0.151 0.000 1.017 42 S CA -0.467 57.784 58.200 0.084 0.000 1.144 42 S CB -0.370 62.846 63.200 0.027 0.000 1.109 42 S HN 0.662 nan 8.310 nan 0.000 0.638 43 N N 1.410 120.244 118.700 0.223 0.000 2.400 43 N HA 0.455 5.204 4.740 0.017 0.000 0.288 43 N C -1.246 174.482 175.510 0.363 0.000 1.024 43 N CA -0.432 52.798 53.050 0.300 0.000 0.894 43 N CB 1.053 39.767 38.487 0.377 0.000 1.173 43 N HN 0.302 nan 8.380 nan 0.000 0.487 44 F N 2.412 122.449 119.950 0.144 0.000 2.404 44 F HA 0.644 5.181 4.527 0.017 0.000 0.358 44 F C -0.294 175.516 175.800 0.016 0.000 1.120 44 F CA -0.599 57.441 58.000 0.066 0.000 1.144 44 F CB 0.343 39.383 39.000 0.067 0.000 1.133 44 F HN 0.450 nan 8.300 nan 0.000 0.495 45 A N 5.685 128.311 122.820 -0.323 0.000 2.515 45 A HA 0.776 5.106 4.320 0.017 0.000 0.298 45 A C -1.479 175.803 177.584 -0.504 0.000 1.059 45 A CA -0.520 51.153 52.037 -0.607 0.000 0.698 45 A CB 1.747 20.078 19.000 -1.117 0.000 1.289 45 A HN 1.015 nan 8.150 nan 0.000 0.404 46 V N -0.866 118.803 119.914 -0.409 0.000 2.888 46 V HA 0.871 5.000 4.120 0.017 0.000 0.309 46 V C 0.447 176.569 176.094 0.048 0.000 1.114 46 V CA -0.372 61.861 62.300 -0.112 0.000 0.940 46 V CB 1.087 32.821 31.823 -0.149 0.000 1.021 46 V HN 1.951 nan 8.190 nan 0.000 0.426 47 G N 1.976 110.908 108.800 0.221 0.000 2.093 47 G HA2 0.409 4.379 3.960 0.017 0.000 0.257 47 G HA3 0.409 4.379 3.960 0.017 0.000 0.257 47 G C 0.621 175.592 174.900 0.118 0.000 1.004 47 G CA 0.371 45.544 45.100 0.122 0.000 0.949 47 G HN 2.019 nan 8.290 nan 0.000 0.400 48 A N 1.915 124.748 122.820 0.020 0.000 2.606 48 A HA 0.804 5.133 4.320 0.017 0.000 0.290 48 A C 0.764 178.138 177.584 -0.351 0.000 1.174 48 A CA 0.751 52.788 52.037 -0.001 0.000 0.958 48 A CB 0.111 19.111 19.000 0.001 0.000 1.194 48 A HN 2.098 nan 8.150 nan 0.000 0.526 49 A N -0.260 122.088 122.820 -0.786 0.000 2.597 49 A HA 0.692 5.022 4.320 0.017 0.000 0.292 49 A C -3.342 173.632 177.584 -1.018 0.000 1.057 49 A CA -1.158 50.257 52.037 -1.037 0.000 0.674 49 A CB 0.312 19.077 19.000 -0.392 0.000 1.278 49 A HN 0.009 nan 8.150 nan 0.000 0.416 50 P HA 0.251 nan 4.420 nan 0.000 0.266 50 P C -0.749 176.472 177.300 -0.131 0.000 1.193 50 P CA 0.641 63.582 63.100 -0.266 0.000 0.770 50 P CB 0.191 31.836 31.700 -0.092 0.000 0.836 51 H N 2.252 121.207 119.070 -0.191 0.000 3.046 51 H HA 0.193 4.759 4.556 0.017 0.000 0.363 51 H C -2.118 173.092 175.328 -0.198 0.000 1.203 51 H CA -1.698 54.233 56.048 -0.195 0.000 1.169 51 H CB 1.881 31.512 29.762 -0.220 0.000 1.851 51 H HN 0.118 nan 8.280 nan 0.000 0.546 52 P HA -0.114 nan 4.420 nan 0.000 0.217 52 P C 0.951 178.269 177.300 0.029 0.000 1.151 52 P CA 1.561 64.454 63.100 -0.346 0.000 0.849 52 P CB -0.028 31.228 31.700 -0.739 0.000 0.787 53 F N -2.385 117.680 119.950 0.191 0.000 2.749 53 F HA 0.165 4.702 4.527 0.017 0.000 0.300 53 F C 1.051 176.629 175.800 -0.370 0.000 1.103 53 F CA -0.691 57.280 58.000 -0.048 0.000 1.342 53 F CB 0.193 39.212 39.000 0.031 0.000 1.098 53 F HN -0.212 nan 8.300 nan 0.000 0.586 54 L N 0.229 121.347 121.223 -0.175 0.000 2.312 54 L HA 0.195 4.545 4.340 0.017 0.000 0.281 54 L C 0.629 177.332 176.870 -0.278 0.000 1.070 54 L CA -0.224 54.407 54.840 -0.348 0.000 0.805 54 L CB 1.139 43.010 42.059 -0.314 0.000 1.174 54 L HN 0.164 nan 8.230 nan 0.000 0.434 55 H N 1.786 120.820 119.070 -0.060 0.000 2.595 55 H HA 0.147 4.713 4.556 0.016 0.000 0.265 55 H C -0.008 175.296 175.328 -0.040 0.000 0.953 55 H CA -0.095 55.930 56.048 -0.037 0.000 1.197 55 H CB 0.419 30.150 29.762 -0.052 0.000 1.438 55 H HN 0.495 nan 8.280 nan 0.000 0.531 56 R N -0.545 119.979 120.500 0.041 0.000 2.766 56 R HA 0.424 4.774 4.340 0.017 0.000 0.270 56 R C -1.843 174.478 176.300 0.034 0.000 1.035 56 R CA -1.154 54.924 56.100 -0.037 0.000 0.911 56 R CB 1.583 31.854 30.300 -0.048 0.000 1.243 56 R HN 0.087 nan 8.270 nan 0.000 0.460 57 Y N -2.563 117.723 120.300 -0.024 0.000 2.713 57 Y HA 0.465 5.025 4.550 0.016 0.000 0.335 57 Y C -1.850 174.087 175.900 0.062 0.000 1.222 57 Y CA -1.726 56.368 58.100 -0.011 0.000 1.061 57 Y CB 0.445 38.869 38.460 -0.059 0.000 1.314 57 Y HN 0.623 nan 8.280 nan 0.000 0.453 58 Y N 2.851 123.270 120.300 0.198 0.000 2.377 58 Y HA 0.425 4.985 4.550 0.017 0.000 0.330 58 Y C -0.638 175.338 175.900 0.128 0.000 1.108 58 Y CA -0.729 57.420 58.100 0.083 0.000 1.308 58 Y CB 0.947 39.426 38.460 0.032 0.000 1.216 58 Y HN 0.687 nan 8.280 nan 0.000 0.518 59 Q N 7.248 126.987 119.800 -0.102 0.000 2.401 59 Q HA 0.310 4.660 4.340 0.017 0.000 0.260 59 Q C 0.715 176.458 176.000 -0.429 0.000 1.034 59 Q CA -0.524 55.149 55.803 -0.217 0.000 0.737 59 Q CB 1.423 30.084 28.738 -0.129 0.000 1.227 59 Q HN 0.821 nan 8.270 nan 0.000 0.488 60 R N 1.030 121.108 120.500 -0.705 0.000 2.115 60 R HA -0.162 4.188 4.340 0.017 0.000 0.230 60 R C 2.148 178.153 176.300 -0.492 0.000 1.111 60 R CA 1.315 56.862 56.100 -0.923 0.000 0.976 60 R CB 0.202 29.693 30.300 -1.348 0.000 0.870 60 R HN 0.594 nan 8.270 nan 0.000 0.445 61 Q N 1.079 120.686 119.800 -0.323 0.000 2.230 61 Q HA -0.112 4.238 4.340 0.017 0.000 0.202 61 Q C 1.629 177.575 176.000 -0.091 0.000 0.963 61 Q CA 1.343 57.048 55.803 -0.163 0.000 0.866 61 Q CB -0.206 28.462 28.738 -0.117 0.000 0.931 61 Q HN 0.402 nan 8.270 nan 0.000 0.452 62 L N 1.474 122.639 121.223 -0.098 0.000 2.610 62 L HA 0.149 4.499 4.340 0.017 0.000 0.232 62 L C 0.895 177.767 176.870 0.002 0.000 1.149 62 L CA 0.104 54.919 54.840 -0.041 0.000 0.872 62 L CB -0.030 42.003 42.059 -0.044 0.000 0.992 62 L HN 0.045 nan 8.230 nan 0.000 0.447 63 S N -0.665 115.044 115.700 0.015 0.000 2.566 63 S HA 0.156 4.636 4.470 0.017 0.000 0.324 63 S C 1.136 175.805 174.600 0.116 0.000 1.081 63 S CA -0.398 57.859 58.200 0.095 0.000 1.105 63 S CB 1.471 64.784 63.200 0.188 0.000 0.981 63 S HN 0.288 nan 8.310 nan 0.000 0.464 64 S N 3.473 119.229 115.700 0.094 0.000 2.469 64 S HA -0.107 4.373 4.470 0.017 0.000 0.238 64 S C 1.358 176.020 174.600 0.104 0.000 0.998 64 S CA 1.660 59.910 58.200 0.084 0.000 0.957 64 S CB -0.647 62.589 63.200 0.059 0.000 0.764 64 S HN 0.867 nan 8.310 nan 0.000 0.514 65 T N -2.671 111.964 114.554 0.135 0.000 3.023 65 T HA 0.244 4.603 4.350 0.017 0.000 0.253 65 T C 0.346 175.143 174.700 0.161 0.000 1.038 65 T CA -0.520 61.654 62.100 0.124 0.000 0.962 65 T CB -0.603 68.330 68.868 0.109 0.000 1.018 65 T HN 0.457 nan 8.240 nan 0.000 0.521 66 Y N 3.310 123.663 120.300 0.088 0.000 2.610 66 Y HA 0.350 4.910 4.550 0.016 0.000 0.332 66 Y C 0.171 176.111 175.900 0.066 0.000 1.201 66 Y CA -0.561 57.600 58.100 0.101 0.000 1.465 66 Y CB 0.400 38.915 38.460 0.093 0.000 1.283 66 Y HN 0.036 nan 8.280 nan 0.000 0.563 67 R N 4.678 124.740 120.500 -0.730 0.000 2.621 67 R HA 0.213 4.563 4.340 0.017 0.000 0.292 67 R C -1.395 174.331 176.300 -0.956 0.000 0.969 67 R CA -1.100 54.624 56.100 -0.626 0.000 0.887 67 R CB 1.404 31.548 30.300 -0.259 0.000 1.180 67 R HN 0.663 nan 8.270 nan 0.000 0.450 68 D N 2.321 122.373 120.400 -0.580 0.000 2.255 68 D HA 0.135 4.785 4.640 0.017 0.000 0.249 68 D C 0.450 176.671 176.300 -0.132 0.000 1.078 68 D CA -0.126 53.711 54.000 -0.272 0.000 0.896 68 D CB 1.457 42.264 40.800 0.012 0.000 1.194 68 D HN 0.443 nan 8.370 nan 0.000 0.429 69 L N 3.035 124.227 121.223 -0.052 0.000 2.640 69 L HA 0.150 4.500 4.340 0.017 0.000 0.230 69 L C 0.473 177.348 176.870 0.009 0.000 1.123 69 L CA -0.217 54.610 54.840 -0.021 0.000 0.900 69 L CB 0.133 42.191 42.059 -0.002 0.000 1.146 69 L HN 0.312 nan 8.230 nan 0.000 0.484 70 R N 1.264 121.779 120.500 0.026 0.000 3.205 70 R HA -0.187 4.163 4.340 0.017 0.000 0.249 70 R C -0.328 175.993 176.300 0.036 0.000 0.937 70 R CA 0.646 56.766 56.100 0.034 0.000 0.641 70 R CB -2.072 28.241 30.300 0.021 0.000 1.114 70 R HN 0.372 nan 8.270 nan 0.000 0.451 71 K N -0.912 119.516 120.400 0.048 0.000 2.580 71 K HA 0.423 4.753 4.320 0.017 0.000 0.258 71 K C -0.217 176.423 176.600 0.067 0.000 0.936 71 K CA 0.155 56.470 56.287 0.048 0.000 0.852 71 K CB 1.637 34.161 32.500 0.039 0.000 1.329 71 K HN 0.245 nan 8.250 nan 0.000 0.430 72 G N 1.131 109.973 108.800 0.071 0.000 2.488 72 G HA2 0.687 4.657 3.960 0.017 0.000 0.318 72 G HA3 0.687 4.657 3.960 0.017 0.000 0.318 72 G C -1.270 173.690 174.900 0.099 0.000 1.188 72 G CA -0.486 44.670 45.100 0.095 0.000 0.944 72 G HN 0.448 nan 8.290 nan 0.000 0.495 73 V N 0.183 120.181 119.914 0.140 0.000 3.048 73 V HA 0.778 4.908 4.120 0.017 0.000 0.303 73 V C -1.895 174.283 176.094 0.140 0.000 1.214 73 V CA -0.901 61.460 62.300 0.102 0.000 0.984 73 V CB 1.862 33.782 31.823 0.162 0.000 1.054 73 V HN 1.214 nan 8.190 nan 0.000 0.430 74 Y N 3.709 123.919 120.300 -0.150 0.000 2.562 74 Y HA 0.913 5.472 4.550 0.016 0.000 0.345 74 Y C -1.735 173.732 175.900 -0.720 0.000 1.045 74 Y CA -1.316 56.558 58.100 -0.377 0.000 1.028 74 Y CB 2.066 40.388 38.460 -0.231 0.000 1.297 74 Y HN 0.450 nan 8.280 nan 0.000 0.463 75 V N 3.772 123.027 119.914 -1.099 0.000 2.612 75 V HA 0.535 4.665 4.120 0.017 0.000 0.301 75 V C -2.760 172.788 176.094 -0.911 0.000 1.059 75 V CA -1.685 59.918 62.300 -1.162 0.000 0.886 75 V CB 2.422 33.331 31.823 -1.523 0.000 1.007 75 V HN 0.719 nan 8.190 nan 0.000 0.426 76 P HA 0.502 nan 4.420 nan 0.000 0.298 76 P C -1.297 175.800 177.300 -0.338 0.000 1.365 76 P CA -0.339 62.594 63.100 -0.278 0.000 0.835 76 P CB 0.672 32.343 31.700 -0.049 0.000 0.948 77 Y N 0.393 120.672 120.300 -0.034 0.000 2.486 77 Y HA 0.217 4.777 4.550 0.017 0.000 0.356 77 Y C 2.488 178.408 175.900 0.034 0.000 1.330 77 Y CA -0.230 57.886 58.100 0.026 0.000 1.557 77 Y CB -0.656 37.864 38.460 0.099 0.000 1.647 77 Y HN 0.173 nan 8.280 nan 0.000 0.585 78 T N -0.332 114.359 114.554 0.228 0.000 2.737 78 T HA -0.194 4.166 4.350 0.017 0.000 0.269 78 T C 1.300 176.063 174.700 0.105 0.000 1.040 78 T CA 1.949 64.120 62.100 0.119 0.000 1.142 78 T CB -0.109 68.812 68.868 0.089 0.000 0.861 78 T HN 0.501 nan 8.240 nan 0.000 0.456 79 Q N -1.287 118.600 119.800 0.145 0.000 2.563 79 Q HA 0.249 4.599 4.340 0.017 0.000 0.236 79 Q C 1.092 177.186 176.000 0.157 0.000 0.792 79 Q CA 0.158 56.034 55.803 0.122 0.000 0.960 79 Q CB 0.879 29.683 28.738 0.111 0.000 1.304 79 Q HN 0.456 nan 8.270 nan 0.000 0.566 80 G N 1.623 110.568 108.800 0.241 0.000 2.488 80 G HA2 0.581 4.551 3.960 0.017 0.000 0.318 80 G HA3 0.581 4.551 3.960 0.017 0.000 0.318 80 G C -0.843 174.252 174.900 0.325 0.000 1.188 80 G CA -0.256 45.026 45.100 0.304 0.000 0.944 80 G HN 0.080 nan 8.290 nan 0.000 0.495 81 K N -0.995 119.545 120.400 0.234 0.000 2.597 81 K HA 0.501 4.831 4.320 0.017 0.000 0.282 81 K C -1.484 175.087 176.600 -0.048 0.000 0.975 81 K CA -1.121 55.156 56.287 -0.017 0.000 0.867 81 K CB 1.809 34.272 32.500 -0.062 0.000 1.465 81 K HN 0.812 nan 8.250 nan 0.000 0.417 82 W N 0.706 121.904 121.300 -0.171 0.000 3.118 82 W HA 0.565 5.235 4.660 0.016 0.000 0.328 82 W C -1.392 175.080 176.519 -0.078 0.000 1.239 82 W CA -0.749 56.468 57.345 -0.214 0.000 1.176 82 W CB 1.142 30.292 29.460 -0.516 0.000 1.433 82 W HN 0.908 nan 8.180 nan 0.000 0.562 83 E N 1.035 121.461 120.200 0.377 0.000 2.392 83 E HA 0.885 5.245 4.350 0.017 0.000 0.269 83 E C -0.371 176.475 176.600 0.410 0.000 0.924 83 E CA -0.888 55.731 56.400 0.365 0.000 0.784 83 E CB 2.618 32.426 29.700 0.180 0.000 1.292 83 E HN 0.802 nan 8.360 nan 0.000 0.447 84 G N 0.537 109.545 108.800 0.346 0.000 2.435 84 G HA2 0.288 4.258 3.960 0.017 0.000 0.228 84 G HA3 0.288 4.258 3.960 0.017 0.000 0.228 84 G C -1.546 173.459 174.900 0.175 0.000 1.198 84 G CA -0.801 44.426 45.100 0.211 0.000 0.948 84 G HN 0.499 nan 8.290 nan 0.000 0.487 85 E N -0.197 120.083 120.200 0.132 0.000 2.199 85 E HA 0.588 4.947 4.350 0.017 0.000 0.269 85 E C -0.638 176.047 176.600 0.142 0.000 0.899 85 E CA -0.520 55.957 56.400 0.128 0.000 0.772 85 E CB 2.616 32.384 29.700 0.113 0.000 1.155 85 E HN 0.334 nan 8.360 nan 0.000 0.408 86 L N 2.268 123.569 121.223 0.130 0.000 2.326 86 L HA 0.647 4.997 4.340 0.017 0.000 0.278 86 L C 0.594 177.537 176.870 0.120 0.000 1.092 86 L CA -0.190 54.722 54.840 0.121 0.000 0.810 86 L CB 1.065 43.179 42.059 0.092 0.000 1.153 86 L HN 0.649 nan 8.230 nan 0.000 0.439 87 G N 0.729 109.608 108.800 0.133 0.000 2.921 87 G HA2 0.689 4.659 3.960 0.017 0.000 0.291 87 G HA3 0.689 4.659 3.960 0.017 0.000 0.291 87 G C -1.172 173.750 174.900 0.036 0.000 1.370 87 G CA -0.304 44.811 45.100 0.026 0.000 0.847 87 G HN 0.492 nan 8.290 nan 0.000 0.532 88 T N -1.824 112.700 114.554 -0.050 0.000 2.893 88 T HA 0.704 5.064 4.350 0.017 0.000 0.293 88 T C -1.566 173.173 174.700 0.064 0.000 1.027 88 T CA -0.671 61.448 62.100 0.032 0.000 0.988 88 T CB 2.740 71.608 68.868 -0.001 0.000 1.043 88 T HN 0.492 nan 8.240 nan 0.000 0.461 89 D N 0.679 121.168 120.400 0.148 0.000 2.626 89 D HA 0.427 5.077 4.640 0.017 0.000 0.278 89 D C -0.765 175.620 176.300 0.143 0.000 1.211 89 D CA -0.740 53.370 54.000 0.182 0.000 0.903 89 D CB 2.059 43.041 40.800 0.303 0.000 1.408 89 D HN 0.655 nan 8.370 nan 0.000 0.454 90 L N 1.030 122.329 121.223 0.126 0.000 2.331 90 L HA 0.509 4.859 4.340 0.017 0.000 0.278 90 L C -0.270 176.667 176.870 0.112 0.000 1.106 90 L CA -0.559 54.340 54.840 0.098 0.000 0.824 90 L CB 1.122 43.226 42.059 0.075 0.000 1.142 90 L HN 0.073 nan 8.230 nan 0.000 0.443 91 V N 1.771 121.757 119.914 0.121 0.000 2.876 91 V HA 0.694 4.824 4.120 0.017 0.000 0.312 91 V C -0.315 175.847 176.094 0.113 0.000 1.085 91 V CA -0.512 61.875 62.300 0.144 0.000 0.945 91 V CB 2.158 34.139 31.823 0.263 0.000 1.017 91 V HN 0.923 nan 8.190 nan 0.000 0.428 92 S N 3.100 118.843 115.700 0.072 0.000 2.596 92 S HA 0.780 5.260 4.470 0.017 0.000 0.270 92 S C -1.317 173.292 174.600 0.016 0.000 1.155 92 S CA -0.803 57.428 58.200 0.052 0.000 0.827 92 S CB 1.850 65.068 63.200 0.030 0.000 1.130 92 S HN 0.540 nan 8.310 nan 0.000 0.467 93 I N 2.133 122.713 120.570 0.016 0.000 2.354 93 I HA 0.351 4.531 4.170 0.017 0.000 0.286 93 I C -1.978 174.132 176.117 -0.012 0.000 1.007 93 I CA -2.439 58.862 61.300 0.001 0.000 1.167 93 I CB 1.867 39.874 38.000 0.012 0.000 1.320 93 I HN 0.472 nan 8.210 nan 0.000 0.458 94 P HA -0.165 nan 4.420 nan 0.000 0.214 94 P C 0.384 177.520 177.300 -0.274 0.000 1.163 94 P CA 1.461 64.448 63.100 -0.188 0.000 0.883 94 P CB 0.095 31.636 31.700 -0.264 0.000 0.788 95 H N -0.549 118.549 119.070 0.046 0.000 2.588 95 H HA 0.524 5.090 4.556 0.017 0.000 0.223 95 H C 0.915 176.278 175.328 0.058 0.000 1.804 95 H CA 0.088 56.169 56.048 0.054 0.000 1.269 95 H CB -0.367 29.425 29.762 0.050 0.000 1.670 95 H HN 0.130 nan 8.280 nan 0.000 0.539 96 G N 1.317 110.183 108.800 0.110 0.000 2.947 96 G HA2 0.336 4.306 3.960 0.017 0.000 0.293 96 G HA3 0.336 4.306 3.960 0.017 0.000 0.293 96 G C -2.770 172.173 174.900 0.072 0.000 1.243 96 G CA -1.081 44.074 45.100 0.092 0.000 0.802 96 G HN 0.039 nan 8.290 nan 0.000 0.560 97 P HA 0.218 nan 4.420 nan 0.000 0.274 97 P C -0.705 176.598 177.300 0.003 0.000 1.256 97 P CA -0.433 62.670 63.100 0.005 0.000 0.795 97 P CB 0.911 32.602 31.700 -0.015 0.000 1.038 98 N N 0.364 119.058 118.700 -0.011 0.000 3.331 98 N HA 0.266 5.016 4.740 0.017 0.000 0.303 98 N C -0.580 174.926 175.510 -0.007 0.000 1.326 98 N CA -0.350 52.700 53.050 -0.000 0.000 1.207 98 N CB -0.956 37.537 38.487 0.010 0.000 1.477 98 N HN 0.243 nan 8.380 nan 0.000 0.541 99 V N -2.071 117.837 119.914 -0.009 0.000 3.181 99 V HA 0.748 4.878 4.120 0.017 0.000 0.308 99 V C -0.324 175.766 176.094 -0.008 0.000 1.214 99 V CA -0.758 61.532 62.300 -0.018 0.000 1.053 99 V CB 1.831 33.627 31.823 -0.044 0.000 1.069 99 V HN 0.089 nan 8.190 nan 0.000 0.441 100 T N 1.880 116.424 114.554 -0.017 0.000 2.879 100 T HA 0.728 5.088 4.350 0.017 0.000 0.290 100 T C -0.561 174.122 174.700 -0.029 0.000 0.993 100 T CA -0.234 61.864 62.100 -0.003 0.000 0.975 100 T CB 1.308 70.180 68.868 0.008 0.000 0.981 100 T HN 1.619 nan 8.240 nan 0.000 0.439 101 V N 1.446 121.347 119.914 -0.022 0.000 2.914 101 V HA 0.744 4.873 4.120 0.017 0.000 0.314 101 V C -0.335 175.754 176.094 -0.008 0.000 1.084 101 V CA -1.518 60.743 62.300 -0.066 0.000 0.963 101 V CB 1.923 33.628 31.823 -0.198 0.000 1.025 101 V HN 0.842 nan 8.190 nan 0.000 0.432 102 R N 2.513 123.000 120.500 -0.022 0.000 2.216 102 R HA 0.757 5.107 4.340 0.017 0.000 0.332 102 R C -0.214 176.094 176.300 0.014 0.000 1.056 102 R CA 0.447 56.557 56.100 0.016 0.000 0.901 102 R CB 0.669 30.972 30.300 0.004 0.000 1.039 102 R HN 1.238 nan 8.270 nan 0.000 0.456 103 A N 4.098 126.974 122.820 0.095 0.000 2.423 103 A HA 0.372 4.702 4.320 0.017 0.000 0.304 103 A C -0.945 176.756 177.584 0.195 0.000 1.104 103 A CA -1.053 51.066 52.037 0.137 0.000 0.757 103 A CB 1.207 20.370 19.000 0.272 0.000 1.313 103 A HN 0.902 nan 8.150 nan 0.000 0.423 104 N N -0.313 118.501 118.700 0.190 0.000 2.458 104 N HA 0.402 5.152 4.740 0.017 0.000 0.258 104 N C -0.994 174.676 175.510 0.266 0.000 1.219 104 N CA 0.784 53.947 53.050 0.187 0.000 0.902 104 N CB 0.354 38.935 38.487 0.157 0.000 1.076 104 N HN 0.503 nan 8.380 nan 0.000 0.455 105 I N 1.218 121.875 120.570 0.146 0.000 2.534 105 I HA 0.355 4.535 4.170 0.017 0.000 0.288 105 I C -0.600 175.508 176.117 -0.015 0.000 1.077 105 I CA -0.889 60.390 61.300 -0.036 0.000 1.051 105 I CB 1.962 39.913 38.000 -0.081 0.000 1.234 105 I HN 0.472 nan 8.210 nan 0.000 0.425 106 A N 5.156 127.905 122.820 -0.118 0.000 2.310 106 A HA 0.735 5.065 4.320 0.017 0.000 0.300 106 A C 0.351 177.833 177.584 -0.169 0.000 1.269 106 A CA -0.402 51.581 52.037 -0.089 0.000 0.909 106 A CB 0.302 19.226 19.000 -0.126 0.000 1.144 106 A HN 0.795 nan 8.150 nan 0.000 0.540 107 A N 4.251 127.079 122.820 0.013 0.000 2.410 107 A HA 0.475 4.805 4.320 0.017 0.000 0.292 107 A C 0.238 177.806 177.584 -0.028 0.000 1.232 107 A CA -0.224 51.839 52.037 0.043 0.000 0.893 107 A CB -0.492 18.565 19.000 0.095 0.000 1.131 107 A HN 0.762 nan 8.150 nan 0.000 0.530 108 I N 3.867 124.377 120.570 -0.100 0.000 2.505 108 I HA 0.023 4.203 4.170 0.017 0.000 0.287 108 I C 1.641 177.779 176.117 0.034 0.000 1.104 108 I CA 0.338 61.600 61.300 -0.063 0.000 1.387 108 I CB 0.897 38.840 38.000 -0.094 0.000 1.404 108 I HN 0.880 nan 8.210 nan 0.000 0.528 109 T N 1.722 116.316 114.554 0.068 0.000 3.042 109 T HA 0.229 4.589 4.350 0.017 0.000 0.245 109 T C 0.637 175.384 174.700 0.078 0.000 1.029 109 T CA 0.063 62.186 62.100 0.039 0.000 1.120 109 T CB 0.360 69.244 68.868 0.028 0.000 0.917 109 T HN 0.542 nan 8.240 nan 0.000 0.467 110 E N 0.723 121.001 120.200 0.130 0.000 2.369 110 E HA 0.627 4.987 4.350 0.017 0.000 0.270 110 E C -1.312 175.409 176.600 0.202 0.000 0.909 110 E CA -0.874 55.615 56.400 0.148 0.000 0.775 110 E CB 2.454 32.211 29.700 0.094 0.000 1.270 110 E HN 0.452 nan 8.360 nan 0.000 0.445 111 S N 0.730 116.562 115.700 0.220 0.000 2.565 111 S HA 0.592 5.071 4.470 0.017 0.000 0.269 111 S C -1.725 173.003 174.600 0.215 0.000 1.153 111 S CA -1.003 57.328 58.200 0.219 0.000 0.835 111 S CB 2.187 65.516 63.200 0.214 0.000 1.122 111 S HN 0.494 nan 8.310 nan 0.000 0.462 112 D N 0.190 120.709 120.400 0.199 0.000 2.764 112 D HA 0.378 5.028 4.640 0.017 0.000 0.227 112 D C -0.708 175.720 176.300 0.214 0.000 1.347 112 D CA -0.418 53.691 54.000 0.182 0.000 0.953 112 D CB 0.841 41.707 40.800 0.110 0.000 1.476 112 D HN 0.714 nan 8.370 nan 0.000 0.585 113 K N 2.191 122.730 120.400 0.232 0.000 3.088 113 K HA -0.256 4.074 4.320 0.017 0.000 0.273 113 K C 0.097 176.854 176.600 0.261 0.000 1.111 113 K CA 0.662 57.087 56.287 0.230 0.000 0.803 113 K CB -1.341 31.264 32.500 0.175 0.000 1.226 113 K HN 0.456 nan 8.250 nan 0.000 0.485 114 F N 0.505 120.492 119.950 0.061 0.000 2.204 114 F HA 0.210 4.747 4.527 0.017 0.000 0.276 114 F C 0.863 176.633 175.800 -0.050 0.000 1.085 114 F CA 0.158 58.140 58.000 -0.030 0.000 1.160 114 F CB 0.038 38.915 39.000 -0.206 0.000 1.091 114 F HN -0.054 nan 8.300 nan 0.000 0.522 115 F N 1.912 121.846 119.950 -0.027 0.000 2.553 115 F HA 0.221 4.758 4.527 0.016 0.000 0.356 115 F C 0.194 175.892 175.800 -0.170 0.000 1.142 115 F CA 0.071 57.847 58.000 -0.373 0.000 1.322 115 F CB -0.004 38.752 39.000 -0.407 0.000 1.126 115 F HN -0.202 nan 8.300 nan 0.000 0.599 116 I N 2.049 122.440 120.570 -0.299 0.000 2.474 116 I HA 0.151 4.331 4.170 0.017 0.000 0.294 116 I C 0.817 176.583 176.117 -0.585 0.000 1.005 116 I CA -0.714 60.398 61.300 -0.313 0.000 1.113 116 I CB 1.706 39.531 38.000 -0.291 0.000 1.289 116 I HN 0.597 nan 8.210 nan 0.000 0.436 117 N N 4.306 122.414 118.700 -0.987 0.000 2.025 117 N HA -0.143 4.607 4.740 0.017 0.000 0.194 117 N C 1.837 177.022 175.510 -0.542 0.000 1.044 117 N CA 2.154 54.472 53.050 -1.220 0.000 0.851 117 N CB -0.301 37.433 38.487 -1.255 0.000 1.036 117 N HN 0.854 nan 8.380 nan 0.000 0.422 118 G N -0.545 108.034 108.800 -0.369 0.000 2.659 118 G HA2 -0.245 3.725 3.960 0.017 0.000 0.219 118 G HA3 -0.245 3.725 3.960 0.017 0.000 0.219 118 G C 1.607 176.390 174.900 -0.194 0.000 1.105 118 G CA 1.256 46.225 45.100 -0.217 0.000 0.727 118 G HN 0.435 nan 8.290 nan 0.000 0.583 119 S N 0.329 115.837 115.700 -0.320 0.000 2.329 119 S HA -0.102 4.378 4.470 0.017 0.000 0.215 119 S C 1.791 176.162 174.600 -0.382 0.000 1.031 119 S CA 1.339 59.259 58.200 -0.467 0.000 0.985 119 S CB -0.219 62.428 63.200 -0.922 0.000 0.917 119 S HN 0.505 nan 8.310 nan 0.000 0.441 120 N N -0.261 118.246 118.700 -0.322 0.000 2.909 120 N HA -0.114 4.636 4.740 0.017 0.000 0.242 120 N C -0.641 174.571 175.510 -0.497 0.000 0.975 120 N CA 1.450 54.321 53.050 -0.298 0.000 0.921 120 N CB -1.485 36.886 38.487 -0.192 0.000 1.112 120 N HN 0.733 nan 8.380 nan 0.000 0.581 121 W N -0.692 120.365 121.300 -0.405 0.000 2.761 121 W HA 0.701 5.370 4.660 0.016 0.000 0.340 121 W C 0.026 176.461 176.519 -0.141 0.000 1.072 121 W CA -0.643 56.489 57.345 -0.355 0.000 1.215 121 W CB 0.618 29.885 29.460 -0.323 0.000 1.420 121 W HN -0.107 nan 8.180 nan 0.000 0.519 122 E N 1.431 121.808 120.200 0.295 0.000 2.583 122 E HA 0.372 4.732 4.350 0.017 0.000 0.213 122 E C 0.531 177.386 176.600 0.424 0.000 0.989 122 E CA 0.033 56.553 56.400 0.201 0.000 0.991 122 E CB 1.441 31.168 29.700 0.045 0.000 1.040 122 E HN 0.667 nan 8.360 nan 0.000 0.481 123 G N 0.118 109.241 108.800 0.539 0.000 2.548 123 G HA2 0.577 4.547 3.960 0.017 0.000 0.301 123 G HA3 0.577 4.547 3.960 0.017 0.000 0.301 123 G C -1.848 173.179 174.900 0.212 0.000 1.349 123 G CA -0.700 44.623 45.100 0.373 0.000 0.792 123 G HN 0.060 nan 8.290 nan 0.000 0.481 124 I N -0.685 119.983 120.570 0.163 0.000 2.722 124 I HA 0.700 4.880 4.170 0.017 0.000 0.295 124 I C -1.813 174.436 176.117 0.220 0.000 1.161 124 I CA -1.203 60.149 61.300 0.087 0.000 1.032 124 I CB 2.218 40.315 38.000 0.162 0.000 1.244 124 I HN 0.512 nan 8.210 nan 0.000 0.421 125 L N 7.324 128.600 121.223 0.088 0.000 2.324 125 L HA 0.684 5.034 4.340 0.017 0.000 0.274 125 L C -0.157 176.715 176.870 0.003 0.000 1.012 125 L CA -0.099 54.759 54.840 0.030 0.000 0.859 125 L CB 1.061 42.977 42.059 -0.239 0.000 1.224 125 L HN 0.631 nan 8.230 nan 0.000 0.429 126 G N 4.963 113.832 108.800 0.115 0.000 2.349 126 G HA2 0.442 4.412 3.960 0.017 0.000 0.281 126 G HA3 0.442 4.412 3.960 0.017 0.000 0.281 126 G C 0.269 175.193 174.900 0.040 0.000 1.182 126 G CA -0.356 44.806 45.100 0.104 0.000 0.899 126 G HN 0.707 nan 8.290 nan 0.000 0.455 127 L N 2.011 123.219 121.223 -0.024 0.000 2.693 127 L HA 0.305 4.655 4.340 0.017 0.000 0.235 127 L C 1.750 178.622 176.870 0.003 0.000 1.127 127 L CA -0.140 54.653 54.840 -0.077 0.000 0.914 127 L CB 0.123 41.968 42.059 -0.357 0.000 1.193 127 L HN 0.595 nan 8.230 nan 0.000 0.502 128 A N -0.903 121.895 122.820 -0.036 0.000 2.275 128 A HA 0.453 4.783 4.320 0.017 0.000 0.282 128 A C -0.695 176.710 177.584 -0.298 0.000 1.275 128 A CA -0.117 51.719 52.037 -0.336 0.000 0.842 128 A CB 0.081 18.914 19.000 -0.277 0.000 1.280 128 A HN 0.092 nan 8.150 nan 0.000 0.508 129 Y N -1.724 118.460 120.300 -0.193 0.000 2.326 129 Y HA 0.423 4.982 4.550 0.016 0.000 0.324 129 Y C 1.711 177.597 175.900 -0.024 0.000 1.291 129 Y CA 0.251 58.315 58.100 -0.060 0.000 1.348 129 Y CB 0.848 39.279 38.460 -0.048 0.000 1.294 129 Y HN 0.684 nan 8.280 nan 0.000 0.525 130 A N 0.398 123.337 122.820 0.199 0.000 1.958 130 A HA -0.237 4.093 4.320 0.017 0.000 0.221 130 A C 2.002 179.629 177.584 0.073 0.000 1.178 130 A CA 1.926 54.028 52.037 0.108 0.000 0.642 130 A CB -0.567 18.490 19.000 0.095 0.000 0.816 130 A HN 0.899 nan 8.150 nan 0.000 0.453 131 E N -0.239 120.014 120.200 0.089 0.000 2.169 131 E HA -0.231 4.129 4.350 0.017 0.000 0.202 131 E C 1.660 178.288 176.600 0.047 0.000 1.016 131 E CA 1.809 58.250 56.400 0.068 0.000 0.817 131 E CB -0.323 29.444 29.700 0.111 0.000 0.736 131 E HN 0.940 nan 8.360 nan 0.000 0.462 132 I N -2.920 117.651 120.570 0.002 0.000 3.941 132 I HA 0.352 4.532 4.170 0.017 0.000 0.335 132 I C 0.644 176.713 176.117 -0.081 0.000 1.402 132 I CA -0.464 60.788 61.300 -0.080 0.000 1.112 132 I CB 0.315 38.131 38.000 -0.306 0.000 1.043 132 I HN -0.252 nan 8.210 nan 0.000 0.395 133 A N 1.986 124.785 122.820 -0.034 0.000 2.371 133 A HA 0.613 4.943 4.320 0.017 0.000 0.257 133 A C 0.053 177.598 177.584 -0.064 0.000 1.089 133 A CA -0.340 51.683 52.037 -0.023 0.000 0.794 133 A CB 0.434 19.448 19.000 0.024 0.000 1.029 133 A HN 0.322 nan 8.150 nan 0.000 0.488 134 R N 1.675 122.116 120.500 -0.098 0.000 2.540 134 R HA 0.419 4.769 4.340 0.017 0.000 0.287 134 R C -2.265 173.986 176.300 -0.082 0.000 0.980 134 R CA -2.572 53.430 56.100 -0.164 0.000 0.966 134 R CB 0.402 30.494 30.300 -0.347 0.000 1.106 134 R HN 0.431 nan 8.270 nan 0.000 0.480 135 P HA -0.019 nan 4.420 nan 0.000 0.229 135 P C -0.649 176.592 177.300 -0.097 0.000 1.160 135 P CA 0.823 63.844 63.100 -0.131 0.000 0.777 135 P CB 0.339 31.992 31.700 -0.078 0.000 0.814 136 D N -3.089 117.278 120.400 -0.055 0.000 2.738 136 D HA 0.048 4.698 4.640 0.017 0.000 0.308 136 D C -0.343 175.950 176.300 -0.013 0.000 1.311 136 D CA -0.671 53.307 54.000 -0.036 0.000 0.799 136 D CB -0.327 40.457 40.800 -0.026 0.000 1.332 136 D HN -0.284 nan 8.370 nan 0.000 0.441 137 D N -0.638 119.759 120.400 -0.004 0.000 2.390 137 D HA -0.082 4.568 4.640 0.017 0.000 0.235 137 D C 1.030 177.340 176.300 0.017 0.000 1.040 137 D CA 1.037 55.044 54.000 0.011 0.000 0.923 137 D CB -0.315 40.492 40.800 0.012 0.000 0.886 137 D HN 0.309 nan 8.370 nan 0.000 0.532 138 S N -0.833 114.874 115.700 0.012 0.000 2.503 138 S HA 0.060 4.539 4.470 0.017 0.000 0.217 138 S C 0.885 175.499 174.600 0.023 0.000 0.999 138 S CA -0.619 57.590 58.200 0.014 0.000 0.914 138 S CB -0.351 62.854 63.200 0.008 0.000 0.782 138 S HN 0.180 nan 8.310 nan 0.000 0.520 139 L N 3.693 124.933 121.223 0.028 0.000 2.536 139 L HA 0.282 4.632 4.340 0.017 0.000 0.282 139 L C 0.365 177.271 176.870 0.060 0.000 1.174 139 L CA 0.072 54.940 54.840 0.045 0.000 0.989 139 L CB -0.467 41.623 42.059 0.052 0.000 1.311 139 L HN 0.300 nan 8.230 nan 0.000 0.455 140 E N 6.292 126.524 120.200 0.054 0.000 2.493 140 E HA 0.049 4.409 4.350 0.017 0.000 0.255 140 E C -2.104 174.546 176.600 0.083 0.000 0.999 140 E CA -1.416 55.017 56.400 0.055 0.000 0.934 140 E CB 0.561 30.278 29.700 0.027 0.000 0.940 140 E HN 0.410 nan 8.360 nan 0.000 0.473 141 P HA -0.058 nan 4.420 nan 0.000 0.269 141 P C 0.037 177.418 177.300 0.135 0.000 1.215 141 P CA -0.075 63.110 63.100 0.143 0.000 0.780 141 P CB 0.372 32.152 31.700 0.132 0.000 0.898 142 F N 2.182 122.165 119.950 0.054 0.000 2.087 142 F HA -0.281 4.256 4.527 0.016 0.000 0.299 142 F C 1.942 177.726 175.800 -0.026 0.000 1.100 142 F CA 1.639 59.619 58.000 -0.033 0.000 1.226 142 F CB -0.622 38.261 39.000 -0.194 0.000 0.983 142 F HN 0.223 nan 8.300 nan 0.000 0.479 143 F N 1.281 121.210 119.950 -0.035 0.000 2.171 143 F HA -0.149 4.388 4.527 0.017 0.000 0.300 143 F C 1.986 177.694 175.800 -0.154 0.000 1.090 143 F CA 2.111 60.041 58.000 -0.116 0.000 1.293 143 F CB -0.676 38.324 39.000 -0.001 0.000 1.013 143 F HN 0.004 nan 8.300 nan 0.000 0.486 144 D N -0.940 119.480 120.400 0.032 0.000 2.117 144 D HA -0.168 4.482 4.640 0.017 0.000 0.197 144 D C 2.345 178.548 176.300 -0.161 0.000 0.987 144 D CA 1.701 55.693 54.000 -0.013 0.000 0.829 144 D CB -0.158 40.677 40.800 0.060 0.000 0.961 144 D HN 0.171 nan 8.370 nan 0.000 0.460 145 S N 0.129 115.683 115.700 -0.242 0.000 2.371 145 S HA -0.079 4.401 4.470 0.017 0.000 0.224 145 S C 1.811 176.175 174.600 -0.393 0.000 1.029 145 S CA 0.258 58.294 58.200 -0.274 0.000 0.978 145 S CB -0.233 62.808 63.200 -0.265 0.000 0.833 145 S HN 0.212 nan 8.310 nan 0.000 0.466 146 L N 2.203 123.047 121.223 -0.633 0.000 2.017 146 L HA -0.037 4.313 4.340 0.017 0.000 0.208 146 L C 2.127 178.710 176.870 -0.478 0.000 1.073 146 L CA 1.619 56.080 54.840 -0.632 0.000 0.745 146 L CB -0.740 40.795 42.059 -0.873 0.000 0.894 146 L HN 0.113 nan 8.230 nan 0.000 0.432 147 V N -0.026 119.584 119.914 -0.507 0.000 2.295 147 V HA -0.290 3.840 4.120 0.017 0.000 0.246 147 V C 2.687 178.652 176.094 -0.216 0.000 1.049 147 V CA 2.181 64.282 62.300 -0.331 0.000 1.024 147 V CB -0.731 30.941 31.823 -0.251 0.000 0.648 147 V HN 0.468 nan 8.190 nan 0.000 0.447 148 K N -0.415 119.872 120.400 -0.187 0.000 2.097 148 K HA -0.175 4.155 4.320 0.017 0.000 0.206 148 K C 2.143 178.645 176.600 -0.164 0.000 1.049 148 K CA 1.434 57.638 56.287 -0.139 0.000 0.933 148 K CB -0.117 32.319 32.500 -0.108 0.000 0.717 148 K HN 0.570 nan 8.250 nan 0.000 0.442 149 Q N -0.163 119.520 119.800 -0.195 0.000 2.402 149 Q HA -0.014 4.336 4.340 0.017 0.000 0.206 149 Q C 0.888 176.759 176.000 -0.216 0.000 0.919 149 Q CA 0.731 56.422 55.803 -0.186 0.000 0.923 149 Q CB 0.734 29.368 28.738 -0.173 0.000 1.048 149 Q HN 0.325 nan 8.270 nan 0.000 0.515 150 T N -4.103 110.302 114.554 -0.249 0.000 2.676 150 T HA 0.263 4.623 4.350 0.017 0.000 0.269 150 T C 0.112 174.620 174.700 -0.321 0.000 0.952 150 T CA -0.678 61.270 62.100 -0.254 0.000 1.040 150 T CB 0.812 69.575 68.868 -0.175 0.000 1.352 150 T HN 0.041 nan 8.240 nan 0.000 0.554 151 H N -1.175 117.844 119.070 -0.085 0.000 2.551 151 H HA 0.463 5.029 4.556 0.016 0.000 0.271 151 H C 0.251 175.534 175.328 -0.076 0.000 0.984 151 H CA -0.272 55.734 56.048 -0.070 0.000 1.164 151 H CB 0.241 29.971 29.762 -0.053 0.000 1.437 151 H HN 0.245 nan 8.280 nan 0.000 0.550 152 V N 3.814 123.710 119.914 -0.030 0.000 2.539 152 V HA -0.054 4.076 4.120 0.017 0.000 0.300 152 V C -1.793 174.290 176.094 -0.018 0.000 1.019 152 V CA -0.993 61.277 62.300 -0.050 0.000 1.160 152 V CB 0.107 31.852 31.823 -0.130 0.000 0.901 152 V HN 0.217 nan 8.190 nan 0.000 0.481 153 P HA 0.034 nan 4.420 nan 0.000 0.268 153 P C -0.102 177.298 177.300 0.167 0.000 1.208 153 P CA -0.235 62.917 63.100 0.087 0.000 0.777 153 P CB 0.321 32.077 31.700 0.093 0.000 0.875 154 N N 2.239 121.059 118.700 0.201 0.000 2.968 154 N HA 0.320 5.070 4.740 0.017 0.000 0.271 154 N C -1.175 174.559 175.510 0.372 0.000 1.174 154 N CA 0.116 53.381 53.050 0.360 0.000 1.096 154 N CB -1.144 37.495 38.487 0.254 0.000 1.403 154 N HN 0.325 nan 8.380 nan 0.000 0.522 155 L N 2.396 123.888 121.223 0.449 0.000 2.703 155 L HA 0.507 4.857 4.340 0.017 0.000 0.257 155 L C -1.832 175.186 176.870 0.248 0.000 0.923 155 L CA -0.828 54.113 54.840 0.168 0.000 0.936 155 L CB 0.820 42.952 42.059 0.122 0.000 1.482 155 L HN 0.203 nan 8.230 nan 0.000 0.432 156 F N 1.377 121.285 119.950 -0.071 0.000 2.685 156 F HA 0.948 5.485 4.527 0.017 0.000 0.315 156 F C -1.135 174.629 175.800 -0.060 0.000 1.126 156 F CA -0.518 57.441 58.000 -0.069 0.000 0.950 156 F CB 1.831 40.701 39.000 -0.218 0.000 1.360 156 F HN 0.412 nan 8.300 nan 0.000 0.469 157 S N 1.257 117.028 115.700 0.118 0.000 2.540 157 S HA 0.813 5.293 4.470 0.017 0.000 0.275 157 S C -1.607 173.045 174.600 0.087 0.000 1.123 157 S CA -0.797 57.342 58.200 -0.102 0.000 0.907 157 S CB 1.807 64.770 63.200 -0.395 0.000 1.081 157 S HN 0.849 nan 8.310 nan 0.000 0.476 158 L N 2.195 123.428 121.223 0.017 0.000 2.356 158 L HA 0.561 4.911 4.340 0.017 0.000 0.277 158 L C -0.426 176.505 176.870 0.101 0.000 0.996 158 L CA -0.357 54.537 54.840 0.089 0.000 0.822 158 L CB 2.005 44.125 42.059 0.101 0.000 1.256 158 L HN 0.776 nan 8.230 nan 0.000 0.413 159 Q N 5.478 125.377 119.800 0.165 0.000 2.413 159 Q HA 0.463 4.813 4.340 0.017 0.000 0.258 159 Q C -1.750 174.236 176.000 -0.022 0.000 1.037 159 Q CA -0.567 55.337 55.803 0.169 0.000 0.764 159 Q CB 1.232 30.105 28.738 0.225 0.000 1.217 159 Q HN 0.641 nan 8.270 nan 0.000 0.490 160 L N 3.540 124.691 121.223 -0.120 0.000 2.275 160 L HA 0.514 4.864 4.340 0.017 0.000 0.288 160 L C -0.443 176.381 176.870 -0.077 0.000 1.046 160 L CA -0.750 53.890 54.840 -0.332 0.000 0.805 160 L CB 1.238 42.918 42.059 -0.631 0.000 1.193 160 L HN 0.654 nan 8.230 nan 0.000 0.426 161 c N 1.641 120.276 118.600 0.059 0.000 2.454 161 c HA 0.603 5.183 4.570 0.017 0.000 0.336 161 c C 1.221 175.408 174.090 0.161 0.000 1.189 161 c CA -0.598 55.784 56.329 0.088 0.000 1.877 161 c CB 1.439 43.987 42.510 0.063 0.000 2.348 161 c HN 0.985 nan 8.230 nan 0.000 0.508 162 G N 0.393 109.243 108.800 0.084 0.000 3.959 162 G HA2 0.503 4.473 3.960 0.017 0.000 0.298 162 G HA3 0.503 4.473 3.960 0.017 0.000 0.298 162 G C 0.789 175.720 174.900 0.051 0.000 1.211 162 G CA 0.618 45.770 45.100 0.086 0.000 1.001 162 G HN 1.817 nan 8.290 nan 0.000 0.561 163 A N -1.759 121.087 122.820 0.042 0.000 3.599 163 A HA -0.017 4.313 4.320 0.017 0.000 0.227 163 A C 1.499 179.090 177.584 0.012 0.000 1.233 163 A CA 0.761 52.812 52.037 0.022 0.000 1.418 163 A CB -1.643 17.373 19.000 0.027 0.000 1.041 163 A HN 1.811 nan 8.150 nan 0.000 0.864 176 V N 1.890 121.758 119.914 -0.078 0.000 3.319 176 V HA 1.024 5.153 4.120 0.017 0.000 0.303 176 V C 0.885 176.959 176.094 -0.033 0.000 1.094 176 V CA 0.635 62.896 62.300 -0.064 0.000 1.106 176 V CB 0.951 32.648 31.823 -0.211 0.000 1.099 176 V HN 0.971 nan 8.190 nan 0.000 0.476 177 G N -0.703 108.162 108.800 0.108 0.000 2.682 177 G HA2 0.878 4.848 3.960 0.017 0.000 0.290 177 G HA3 0.878 4.848 3.960 0.017 0.000 0.290 177 G C -0.516 174.490 174.900 0.177 0.000 1.425 177 G CA -0.200 44.957 45.100 0.095 0.000 0.807 177 G HN 1.703 nan 8.290 nan 0.000 0.482 178 G N -1.290 107.561 108.800 0.085 0.000 2.325 178 G HA2 0.606 4.576 3.960 0.017 0.000 0.295 178 G HA3 0.606 4.576 3.960 0.017 0.000 0.295 178 G C -1.240 173.670 174.900 0.018 0.000 1.274 178 G CA 0.189 45.311 45.100 0.038 0.000 0.857 178 G HN 1.300 nan 8.290 nan 0.000 0.499 179 S N -0.444 115.270 115.700 0.024 0.000 2.548 179 S HA 0.725 5.205 4.470 0.017 0.000 0.286 179 S C -0.533 174.111 174.600 0.073 0.000 1.098 179 S CA -0.526 57.706 58.200 0.053 0.000 0.930 179 S CB 1.799 65.048 63.200 0.083 0.000 1.070 179 S HN 0.829 nan 8.310 nan 0.000 0.480 180 M N 3.895 123.541 119.600 0.076 0.000 2.053 180 M HA 0.471 4.960 4.480 0.017 0.000 0.297 180 M C -1.861 174.522 176.300 0.138 0.000 0.921 180 M CA -0.697 54.657 55.300 0.090 0.000 0.918 180 M CB 0.310 32.914 32.600 0.008 0.000 1.499 180 M HN 0.449 nan 8.290 nan 0.000 0.422 181 I N 6.349 127.039 120.570 0.200 0.000 2.291 181 I HA 0.258 4.438 4.170 0.017 0.000 0.292 181 I C -0.227 176.035 176.117 0.242 0.000 1.064 181 I CA -0.454 60.978 61.300 0.220 0.000 1.269 181 I CB 0.201 38.360 38.000 0.266 0.000 1.418 181 I HN 0.705 nan 8.210 nan 0.000 0.485 182 I N 5.256 125.958 120.570 0.219 0.000 2.371 182 I HA 0.431 4.611 4.170 0.017 0.000 0.290 182 I C 1.183 177.443 176.117 0.239 0.000 1.028 182 I CA 0.671 62.140 61.300 0.282 0.000 1.345 182 I CB 1.133 39.274 38.000 0.235 0.000 1.407 182 I HN 0.855 nan 8.210 nan 0.000 0.501 183 G N 3.470 112.454 108.800 0.307 0.000 2.195 183 G HA2 0.006 3.976 3.960 0.017 0.000 0.224 183 G HA3 0.006 3.976 3.960 0.017 0.000 0.224 183 G C 0.260 175.258 174.900 0.164 0.000 0.990 183 G CA -0.282 44.936 45.100 0.197 0.000 0.639 183 G HN 1.257 nan 8.290 nan 0.000 0.514 184 G N -1.158 107.753 108.800 0.185 0.000 2.348 184 G HA2 0.565 4.535 3.960 0.017 0.000 0.296 184 G HA3 0.565 4.535 3.960 0.017 0.000 0.296 184 G C -1.729 173.279 174.900 0.180 0.000 1.258 184 G CA -0.255 44.945 45.100 0.167 0.000 0.868 184 G HN 0.795 nan 8.290 nan 0.000 0.488 185 I N 0.927 121.623 120.570 0.211 0.000 2.465 185 I HA 0.364 4.544 4.170 0.017 0.000 0.291 185 I C -1.365 174.944 176.117 0.319 0.000 1.014 185 I CA -0.639 60.808 61.300 0.244 0.000 1.093 185 I CB 2.295 40.363 38.000 0.113 0.000 1.267 185 I HN 0.369 nan 8.210 nan 0.000 0.431 186 D N 5.309 125.917 120.400 0.347 0.000 2.441 186 D HA 0.203 4.852 4.640 0.017 0.000 0.231 186 D C 0.812 177.189 176.300 0.129 0.000 1.073 186 D CA -0.202 53.943 54.000 0.241 0.000 0.850 186 D CB 0.795 41.692 40.800 0.162 0.000 1.062 186 D HN 0.551 nan 8.370 nan 0.000 0.524 187 H N 1.521 120.636 119.070 0.076 0.000 2.546 187 H HA -0.079 4.486 4.556 0.016 0.000 0.277 187 H C 1.801 176.949 175.328 -0.300 0.000 1.004 187 H CA 0.866 56.860 56.048 -0.091 0.000 1.231 187 H CB 0.531 30.248 29.762 -0.075 0.000 1.382 187 H HN 0.371 nan 8.280 nan 0.000 0.580 188 S N 0.767 116.418 115.700 -0.081 0.000 2.555 188 S HA -0.008 4.472 4.470 0.017 0.000 0.230 188 S C 1.727 176.205 174.600 -0.204 0.000 0.978 188 S CA 0.193 58.310 58.200 -0.139 0.000 0.934 188 S CB -0.389 62.764 63.200 -0.078 0.000 0.766 188 S HN 0.315 nan 8.310 nan 0.000 0.533 189 L N 0.335 121.383 121.223 -0.292 0.000 2.607 189 L HA 0.371 4.721 4.340 0.017 0.000 0.228 189 L C 0.334 177.030 176.870 -0.290 0.000 1.123 189 L CA -0.402 54.217 54.840 -0.370 0.000 0.890 189 L CB -0.369 41.297 42.059 -0.654 0.000 1.103 189 L HN 0.575 nan 8.230 nan 0.000 0.468 190 Y N -2.489 117.617 120.300 -0.324 0.000 2.689 190 Y HA 0.730 5.289 4.550 0.016 0.000 0.333 190 Y C -0.382 175.460 175.900 -0.097 0.000 1.190 190 Y CA -1.452 56.543 58.100 -0.175 0.000 1.063 190 Y CB 0.838 39.247 38.460 -0.085 0.000 1.294 190 Y HN -0.103 nan 8.280 nan 0.000 0.466 191 T N -1.453 113.101 114.554 -0.001 0.000 2.907 191 T HA 0.804 5.164 4.350 0.017 0.000 0.290 191 T C 0.382 175.160 174.700 0.132 0.000 1.066 191 T CA -0.413 61.651 62.100 -0.060 0.000 1.012 191 T CB 1.063 69.883 68.868 -0.079 0.000 1.184 191 T HN 2.297 nan 8.240 nan 0.000 0.522 192 G N 0.989 109.835 108.800 0.077 0.000 2.698 192 G HA2 -0.048 3.922 3.960 0.017 0.000 0.233 192 G HA3 -0.048 3.922 3.960 0.017 0.000 0.233 192 G C -0.275 174.739 174.900 0.189 0.000 1.352 192 G CA -0.314 44.863 45.100 0.128 0.000 0.879 192 G HN 1.265 nan 8.290 nan 0.000 0.567 193 S N -0.429 115.351 115.700 0.133 0.000 2.541 193 S HA 0.610 5.090 4.470 0.017 0.000 0.283 193 S C 0.615 175.122 174.600 -0.155 0.000 1.196 193 S CA -0.601 57.577 58.200 -0.037 0.000 1.062 193 S CB 1.453 64.507 63.200 -0.244 0.000 1.009 193 S HN 0.647 nan 8.310 nan 0.000 0.502 194 L N 2.266 123.295 121.223 -0.325 0.000 2.410 194 L HA 0.221 4.571 4.340 0.017 0.000 0.273 194 L C -0.864 175.520 176.870 -0.810 0.000 1.152 194 L CA 0.088 54.585 54.840 -0.572 0.000 0.855 194 L CB 0.320 41.970 42.059 -0.682 0.000 1.129 194 L HN 0.655 nan 8.230 nan 0.000 0.463 195 W N 2.914 123.798 121.300 -0.694 0.000 2.529 195 W HA 0.453 5.121 4.660 0.014 0.000 0.321 195 W C -0.742 175.133 176.519 -1.074 0.000 1.047 195 W CA -0.265 56.510 57.345 -0.951 0.000 1.216 195 W CB 1.129 29.696 29.460 -1.488 0.000 1.357 195 W HN 0.203 nan 8.180 nan 0.000 0.489 196 Y N 1.473 121.595 120.300 -0.298 0.000 2.393 196 Y HA 0.536 5.096 4.550 0.017 0.000 0.341 196 Y C 0.462 176.564 175.900 0.336 0.000 0.988 196 Y CA -0.845 57.253 58.100 -0.002 0.000 1.078 196 Y CB 2.357 40.797 38.460 -0.033 0.000 1.203 196 Y HN 0.143 nan 8.280 nan 0.000 0.453 197 T N 4.697 119.595 114.554 0.574 0.000 2.856 197 T HA 0.510 4.870 4.350 0.017 0.000 0.283 197 T C -2.872 172.008 174.700 0.300 0.000 1.008 197 T CA -2.613 59.769 62.100 0.470 0.000 0.997 197 T CB 1.084 70.185 68.868 0.388 0.000 0.992 197 T HN 0.235 nan 8.240 nan 0.000 0.454 198 P HA 0.284 nan 4.420 nan 0.000 0.271 198 P C -0.446 176.965 177.300 0.186 0.000 1.216 198 P CA -0.244 62.961 63.100 0.175 0.000 0.776 198 P CB 0.257 32.039 31.700 0.138 0.000 0.881 199 I N 3.469 124.154 120.570 0.193 0.000 2.494 199 I HA 0.085 4.265 4.170 0.017 0.000 0.289 199 I C 2.005 178.229 176.117 0.178 0.000 1.106 199 I CA 0.118 61.556 61.300 0.229 0.000 1.369 199 I CB 0.355 38.524 38.000 0.282 0.000 1.410 199 I HN 0.439 nan 8.210 nan 0.000 0.523 200 R N 5.863 126.479 120.500 0.193 0.000 2.092 200 R HA 0.031 4.380 4.340 0.017 0.000 0.231 200 R C 0.726 177.103 176.300 0.129 0.000 1.119 200 R CA 1.139 57.334 56.100 0.158 0.000 0.970 200 R CB 0.301 30.711 30.300 0.183 0.000 0.864 200 R HN 0.629 nan 8.270 nan 0.000 0.440 201 R N 0.007 120.613 120.500 0.176 0.000 2.604 201 R HA 0.080 4.430 4.340 0.017 0.000 0.261 201 R C -1.671 174.709 176.300 0.134 0.000 1.080 201 R CA -0.506 55.643 56.100 0.082 0.000 0.917 201 R CB 1.415 31.704 30.300 -0.018 0.000 1.252 201 R HN 0.054 nan 8.270 nan 0.000 0.456 202 E N 4.858 124.989 120.200 -0.115 0.000 1.858 202 E HA 0.068 4.428 4.350 0.017 0.000 0.267 202 E C -0.184 176.355 176.600 -0.102 0.000 1.215 202 E CA 0.093 56.206 56.400 -0.478 0.000 0.952 202 E CB 0.249 29.354 29.700 -0.992 0.000 1.058 202 E HN 0.485 nan 8.360 nan 0.000 0.407 203 W N 2.179 123.404 121.300 -0.126 0.000 4.500 203 W HA 0.140 4.809 4.660 0.016 0.000 0.166 203 W C -0.333 176.117 176.519 -0.116 0.000 3.462 203 W CA -0.307 56.992 57.345 -0.075 0.000 1.183 203 W CB -0.565 28.832 29.460 -0.104 0.000 2.096 203 W HN 0.100 nan 8.180 nan 0.000 0.378 204 Y N 1.036 120.998 120.300 -0.563 0.000 2.220 204 Y HA 0.197 4.757 4.550 0.017 0.000 0.347 204 Y C 0.096 175.862 175.900 -0.224 0.000 1.311 204 Y CA 0.193 58.017 58.100 -0.460 0.000 1.593 204 Y CB -0.217 37.850 38.460 -0.656 0.000 1.419 204 Y HN -0.121 nan 8.280 nan 0.000 0.614 205 Y N 0.786 121.259 120.300 0.287 0.000 2.632 205 Y HA 0.134 4.694 4.550 0.017 0.000 0.336 205 Y C 0.359 176.405 175.900 0.243 0.000 1.237 205 Y CA -0.329 57.965 58.100 0.323 0.000 1.595 205 Y CB -0.163 38.519 38.460 0.369 0.000 1.508 205 Y HN 0.404 nan 8.280 nan 0.000 0.480 206 E N 3.159 123.562 120.200 0.338 0.000 2.227 206 E HA 0.485 4.845 4.350 0.017 0.000 0.282 206 E C -0.838 175.925 176.600 0.272 0.000 1.015 206 E CA -0.554 56.020 56.400 0.291 0.000 0.823 206 E CB 0.985 30.943 29.700 0.431 0.000 1.081 206 E HN 0.446 nan 8.360 nan 0.000 0.396 207 V N 1.471 121.510 119.914 0.208 0.000 3.156 207 V HA 0.653 4.783 4.120 0.017 0.000 0.311 207 V C -0.521 175.647 176.094 0.124 0.000 1.208 207 V CA -0.987 61.412 62.300 0.164 0.000 1.063 207 V CB 1.675 33.583 31.823 0.141 0.000 1.098 207 V HN 0.612 nan 8.190 nan 0.000 0.452 208 I N 1.512 122.133 120.570 0.086 0.000 2.418 208 I HA 0.478 4.658 4.170 0.017 0.000 0.287 208 I C -0.678 175.444 176.117 0.008 0.000 1.008 208 I CA -0.440 60.903 61.300 0.071 0.000 1.104 208 I CB 1.887 39.938 38.000 0.085 0.000 1.264 208 I HN 0.489 nan 8.210 nan 0.000 0.438 209 I N 6.918 127.501 120.570 0.021 0.000 2.312 209 I HA 0.094 4.274 4.170 0.017 0.000 0.291 209 I C 1.189 177.335 176.117 0.047 0.000 1.031 209 I CA -0.239 61.039 61.300 -0.037 0.000 1.293 209 I CB 1.482 39.456 38.000 -0.042 0.000 1.403 209 I HN 0.506 nan 8.210 nan 0.000 0.484 210 V N 3.007 122.913 119.914 -0.013 0.000 3.471 210 V HA 0.339 4.469 4.120 0.017 0.000 0.258 210 V C 0.744 176.853 176.094 0.025 0.000 1.192 210 V CA 0.246 62.569 62.300 0.039 0.000 1.116 210 V CB -0.151 31.672 31.823 -0.001 0.000 0.792 210 V HN 0.840 nan 8.190 nan 0.000 0.459 211 R N -0.515 119.914 120.500 -0.118 0.000 2.629 211 R HA 0.697 5.047 4.340 0.017 0.000 0.266 211 R C -2.347 173.706 176.300 -0.411 0.000 1.051 211 R CA -0.412 55.523 56.100 -0.274 0.000 0.895 211 R CB 2.772 32.717 30.300 -0.591 0.000 1.246 211 R HN 0.088 nan 8.270 nan 0.000 0.459 212 V N 2.647 122.259 119.914 -0.504 0.000 2.577 212 V HA 0.464 4.594 4.120 0.017 0.000 0.303 212 V C -0.904 175.084 176.094 -0.177 0.000 1.042 212 V CA -0.753 61.303 62.300 -0.407 0.000 0.872 212 V CB 1.940 33.339 31.823 -0.706 0.000 0.998 212 V HN 0.778 nan 8.190 nan 0.000 0.423 213 E N 4.642 124.799 120.200 -0.070 0.000 2.272 213 E HA 0.619 4.979 4.350 0.017 0.000 0.269 213 E C -1.451 175.147 176.600 -0.004 0.000 0.877 213 E CA -0.796 55.592 56.400 -0.021 0.000 0.755 213 E CB 2.823 32.542 29.700 0.031 0.000 1.192 213 E HN 0.444 nan 8.360 nan 0.000 0.422 214 I N 2.658 123.234 120.570 0.009 0.000 2.406 214 I HA 0.217 4.397 4.170 0.017 0.000 0.290 214 I C 0.074 176.222 176.117 0.052 0.000 0.999 214 I CA -0.758 60.564 61.300 0.037 0.000 1.124 214 I CB 1.183 39.202 38.000 0.032 0.000 1.289 214 I HN 0.598 nan 8.210 nan 0.000 0.441 215 N N 4.786 123.531 118.700 0.074 0.000 2.710 215 N HA -0.215 4.535 4.740 0.017 0.000 0.249 215 N C 1.137 176.679 175.510 0.052 0.000 1.059 215 N CA 1.411 54.503 53.050 0.070 0.000 0.720 215 N CB -0.785 37.745 38.487 0.071 0.000 0.983 215 N HN 1.150 nan 8.380 nan 0.000 0.544 216 G N -1.206 107.623 108.800 0.049 0.000 2.184 216 G HA2 -0.368 3.602 3.960 0.017 0.000 0.264 216 G HA3 -0.368 3.602 3.960 0.017 0.000 0.264 216 G C -0.106 174.812 174.900 0.029 0.000 0.975 216 G CA 0.658 45.786 45.100 0.046 0.000 0.642 216 G HN 0.688 nan 8.290 nan 0.000 0.536 217 Q N 0.803 120.615 119.800 0.020 0.000 2.314 217 Q HA 0.462 4.812 4.340 0.017 0.000 0.259 217 Q C -0.465 175.531 176.000 -0.008 0.000 0.951 217 Q CA -0.790 55.017 55.803 0.006 0.000 0.909 217 Q CB 0.807 29.549 28.738 0.008 0.000 1.236 217 Q HN 0.207 nan 8.270 nan 0.000 0.444 218 D N 3.547 123.933 120.400 -0.022 0.000 2.458 218 D HA -0.056 4.594 4.640 0.017 0.000 0.243 218 D C 0.780 177.078 176.300 -0.004 0.000 1.146 218 D CA 0.017 53.995 54.000 -0.037 0.000 0.877 218 D CB 1.118 41.887 40.800 -0.053 0.000 1.176 218 D HN 0.611 nan 8.370 nan 0.000 0.461 219 L N 3.636 124.869 121.223 0.017 0.000 2.265 219 L HA -0.096 4.254 4.340 0.017 0.000 0.215 219 L C 1.259 178.169 176.870 0.067 0.000 1.117 219 L CA 1.116 55.992 54.840 0.059 0.000 0.782 219 L CB -0.861 41.272 42.059 0.123 0.000 0.914 219 L HN 0.647 nan 8.230 nan 0.000 0.441 220 K N -0.423 120.015 120.400 0.064 0.000 3.257 220 K HA -0.221 4.109 4.320 0.017 0.000 0.270 220 K C -0.148 176.458 176.600 0.011 0.000 0.984 220 K CA 0.525 56.830 56.287 0.030 0.000 0.739 220 K CB -1.120 31.381 32.500 0.002 0.000 1.351 220 K HN 0.287 nan 8.250 nan 0.000 0.463 221 M N 0.106 119.715 119.600 0.016 0.000 2.598 221 M HA 0.179 4.669 4.480 0.017 0.000 0.317 221 M C 0.295 176.464 176.300 -0.218 0.000 1.201 221 M CA -0.965 54.253 55.300 -0.136 0.000 0.971 221 M CB 1.046 33.494 32.600 -0.254 0.000 1.657 221 M HN 0.047 nan 8.290 nan 0.000 0.470 222 D N 1.186 121.453 120.400 -0.221 0.000 2.531 222 D HA -0.034 4.616 4.640 0.017 0.000 0.239 222 D C 1.048 177.131 176.300 -0.361 0.000 1.144 222 D CA -0.114 53.763 54.000 -0.205 0.000 0.869 222 D CB 0.937 41.642 40.800 -0.157 0.000 1.160 222 D HN 0.810 nan 8.370 nan 0.000 0.484 223 c N 3.812 122.270 118.600 -0.237 0.000 2.437 223 c HA 0.036 4.616 4.570 0.017 0.000 0.283 223 c C 2.066 176.054 174.090 -0.171 0.000 1.424 223 c CA -0.179 56.013 56.329 -0.228 0.000 1.782 223 c CB -0.638 41.913 42.510 0.070 0.000 1.833 223 c HN 0.618 nan 8.230 nan 0.000 0.532 224 K N 1.162 121.494 120.400 -0.113 0.000 2.152 224 K HA -0.139 4.191 4.320 0.017 0.000 0.206 224 K C 2.088 178.655 176.600 -0.054 0.000 1.048 224 K CA 1.751 58.031 56.287 -0.013 0.000 0.933 224 K CB -0.196 32.323 32.500 0.032 0.000 0.721 224 K HN 0.613 nan 8.250 nan 0.000 0.447 225 E N 0.228 120.286 120.200 -0.238 0.000 2.153 225 E HA -0.183 4.177 4.350 0.017 0.000 0.194 225 E C 1.881 178.449 176.600 -0.055 0.000 0.988 225 E CA 1.299 57.581 56.400 -0.198 0.000 0.811 225 E CB -0.287 29.237 29.700 -0.293 0.000 0.746 225 E HN 0.576 nan 8.360 nan 0.000 0.466 226 Y N 0.829 121.157 120.300 0.047 0.000 2.373 226 Y HA -0.014 4.546 4.550 0.017 0.000 0.293 226 Y C 1.488 177.417 175.900 0.048 0.000 1.129 226 Y CA 0.343 58.464 58.100 0.034 0.000 1.226 226 Y CB 0.114 38.577 38.460 0.005 0.000 1.000 226 Y HN -0.010 nan 8.280 nan 0.000 0.549 227 N N -0.752 118.063 118.700 0.192 0.000 2.389 227 N HA -0.000 4.749 4.740 0.017 0.000 0.260 227 N C -1.237 174.364 175.510 0.152 0.000 1.191 227 N CA -0.033 53.118 53.050 0.168 0.000 0.885 227 N CB 0.245 38.845 38.487 0.189 0.000 1.162 227 N HN 0.219 nan 8.380 nan 0.000 0.512 228 Y N 2.689 122.945 120.300 -0.073 0.000 2.417 228 Y HA 0.181 4.741 4.550 0.016 0.000 0.336 228 Y C 0.678 176.441 175.900 -0.229 0.000 0.961 228 Y CA -1.378 56.544 58.100 -0.297 0.000 1.215 228 Y CB 0.565 38.816 38.460 -0.349 0.000 1.120 228 Y HN 0.003 nan 8.280 nan 0.000 0.499 229 D N 4.077 124.062 120.400 -0.691 0.000 2.339 229 D HA 0.064 4.714 4.640 0.017 0.000 0.217 229 D C -0.436 175.909 176.300 0.075 0.000 1.050 229 D CA 0.207 53.991 54.000 -0.360 0.000 0.856 229 D CB 0.179 40.845 40.800 -0.222 0.000 0.922 229 D HN 0.648 nan 8.370 nan 0.000 0.518 230 K N -2.074 118.343 120.400 0.028 0.000 2.642 230 K HA 0.533 4.862 4.320 0.017 0.000 0.290 230 K C -1.608 175.018 176.600 0.043 0.000 1.006 230 K CA -0.862 55.498 56.287 0.122 0.000 0.869 230 K CB 1.108 33.705 32.500 0.161 0.000 1.499 230 K HN -0.187 nan 8.250 nan 0.000 0.403 231 S N 1.114 116.857 115.700 0.072 0.000 2.532 231 S HA 0.644 5.124 4.470 0.017 0.000 0.299 231 S C -0.481 174.141 174.600 0.036 0.000 1.105 231 S CA -0.873 57.348 58.200 0.036 0.000 1.018 231 S CB 0.625 63.861 63.200 0.060 0.000 1.021 231 S HN 0.576 nan 8.310 nan 0.000 0.483 232 I N -0.633 119.933 120.570 -0.007 0.000 3.002 232 I HA 0.778 4.958 4.170 0.017 0.000 0.310 232 I C -1.176 175.003 176.117 0.103 0.000 1.087 232 I CA -1.297 60.027 61.300 0.040 0.000 1.017 232 I CB 1.782 39.728 38.000 -0.091 0.000 1.226 232 I HN 0.245 nan 8.210 nan 0.000 0.443 233 V N 2.730 122.771 119.914 0.211 0.000 2.364 233 V HA 0.351 4.481 4.120 0.017 0.000 0.272 233 V C -0.778 175.479 176.094 0.271 0.000 1.036 233 V CA 0.088 62.531 62.300 0.239 0.000 0.880 233 V CB 0.692 32.666 31.823 0.253 0.000 0.991 233 V HN 0.738 nan 8.190 nan 0.000 0.460 234 D N 3.229 123.738 120.400 0.183 0.000 2.358 234 D HA 0.184 4.833 4.640 0.017 0.000 0.253 234 D C 1.105 177.473 176.300 0.114 0.000 1.288 234 D CA -0.102 53.990 54.000 0.153 0.000 0.950 234 D CB 1.828 42.683 40.800 0.093 0.000 1.197 234 D HN 0.483 nan 8.370 nan 0.000 0.550 235 S N 1.382 117.140 115.700 0.097 0.000 2.537 235 S HA -0.012 4.467 4.470 0.017 0.000 0.240 235 S C 1.683 176.311 174.600 0.046 0.000 0.981 235 S CA 0.758 58.992 58.200 0.056 0.000 0.948 235 S CB 0.020 63.217 63.200 -0.006 0.000 0.759 235 S HN 0.396 nan 8.310 nan 0.000 0.531 236 G N -0.031 108.787 108.800 0.030 0.000 3.088 236 G HA2 0.286 4.256 3.960 0.017 0.000 0.217 236 G HA3 0.286 4.256 3.960 0.017 0.000 0.217 236 G C 0.100 175.004 174.900 0.005 0.000 1.159 236 G CA -0.080 45.013 45.100 -0.012 0.000 0.760 236 G HN 0.477 nan 8.290 nan 0.000 0.550 237 T N 0.296 114.872 114.554 0.037 0.000 2.779 237 T HA 0.368 4.728 4.350 0.017 0.000 0.280 237 T C 1.293 176.025 174.700 0.052 0.000 0.987 237 T CA -0.333 61.788 62.100 0.035 0.000 0.966 237 T CB 1.942 70.826 68.868 0.027 0.000 0.933 237 T HN -0.043 nan 8.240 nan 0.000 0.442 238 T N 3.433 118.017 114.554 0.050 0.000 2.701 238 T HA -0.030 4.329 4.350 0.017 0.000 0.263 238 T C 1.152 175.886 174.700 0.055 0.000 1.040 238 T CA 1.051 63.191 62.100 0.066 0.000 1.147 238 T CB -0.095 68.806 68.868 0.055 0.000 0.865 238 T HN 0.410 nan 8.240 nan 0.000 0.426 239 N N 1.083 119.798 118.700 0.025 0.000 2.408 239 N HA 0.351 5.101 4.740 0.017 0.000 0.260 239 N C -0.675 174.834 175.510 -0.001 0.000 1.242 239 N CA -0.658 52.391 53.050 -0.001 0.000 0.959 239 N CB 0.237 38.701 38.487 -0.039 0.000 1.201 239 N HN 0.103 nan 8.380 nan 0.000 0.511 240 L N 0.998 122.208 121.223 -0.021 0.000 2.319 240 L HA 0.316 4.666 4.340 0.017 0.000 0.280 240 L C -0.294 176.553 176.870 -0.037 0.000 1.099 240 L CA 0.151 54.979 54.840 -0.020 0.000 0.828 240 L CB 0.066 42.106 42.059 -0.031 0.000 1.150 240 L HN 0.364 nan 8.230 nan 0.000 0.442 241 R N 6.382 126.866 120.500 -0.026 0.000 2.480 241 R HA 0.659 5.009 4.340 0.017 0.000 0.306 241 R C -1.390 174.904 176.300 -0.010 0.000 0.958 241 R CA -0.757 55.319 56.100 -0.040 0.000 0.861 241 R CB 1.558 31.821 30.300 -0.061 0.000 1.171 241 R HN 0.629 nan 8.270 nan 0.000 0.445 242 L N 3.830 125.069 121.223 0.026 0.000 2.381 242 L HA 0.532 4.882 4.340 0.017 0.000 0.268 242 L C -2.366 174.553 176.870 0.082 0.000 0.997 242 L CA -2.605 52.289 54.840 0.090 0.000 0.818 242 L CB 2.663 44.841 42.059 0.197 0.000 1.310 242 L HN 0.254 nan 8.230 nan 0.000 0.416 243 P HA -0.010 nan 4.420 nan 0.000 0.268 243 P C 0.217 177.606 177.300 0.147 0.000 1.208 243 P CA -0.209 62.938 63.100 0.080 0.000 0.777 243 P CB 0.673 32.444 31.700 0.118 0.000 0.875 244 K N 3.072 123.544 120.400 0.120 0.000 2.015 244 K HA -0.253 4.076 4.320 0.017 0.000 0.216 244 K C 1.441 178.154 176.600 0.188 0.000 1.052 244 K CA 2.023 58.404 56.287 0.157 0.000 0.937 244 K CB -0.257 32.308 32.500 0.108 0.000 0.719 244 K HN 0.279 nan 8.250 nan 0.000 0.446 245 K N 0.198 120.679 120.400 0.135 0.000 2.097 245 K HA -0.103 4.227 4.320 0.017 0.000 0.206 245 K C 2.096 178.758 176.600 0.104 0.000 1.049 245 K CA 1.461 57.802 56.287 0.090 0.000 0.933 245 K CB 0.000 32.518 32.500 0.030 0.000 0.717 245 K HN 0.068 nan 8.250 nan 0.000 0.442 246 V N 0.771 120.773 119.914 0.146 0.000 2.379 246 V HA -0.197 3.932 4.120 0.017 0.000 0.245 246 V C 1.930 178.121 176.094 0.162 0.000 1.044 246 V CA 1.353 63.756 62.300 0.173 0.000 1.036 246 V CB -0.544 31.424 31.823 0.242 0.000 0.664 246 V HN 0.193 nan 8.190 nan 0.000 0.453 247 F N 1.546 121.532 119.950 0.059 0.000 2.126 247 F HA -0.211 4.326 4.527 0.017 0.000 0.299 247 F C 2.346 178.181 175.800 0.057 0.000 1.096 247 F CA 2.175 60.209 58.000 0.056 0.000 1.255 247 F CB -0.223 38.810 39.000 0.055 0.000 0.997 247 F HN 0.213 nan 8.300 nan 0.000 0.479 248 E N 0.102 120.328 120.200 0.044 0.000 2.051 248 E HA -0.198 4.162 4.350 0.017 0.000 0.192 248 E C 2.402 178.924 176.600 -0.130 0.000 0.991 248 E CA 1.069 57.423 56.400 -0.077 0.000 0.799 248 E CB -0.481 29.244 29.700 0.043 0.000 0.748 248 E HN 0.497 nan 8.360 nan 0.000 0.449 249 A N 1.412 124.199 122.820 -0.055 0.000 1.902 249 A HA -0.139 4.191 4.320 0.017 0.000 0.217 249 A C 2.359 179.891 177.584 -0.087 0.000 1.181 249 A CA 1.774 53.781 52.037 -0.050 0.000 0.623 249 A CB -0.616 18.391 19.000 0.011 0.000 0.818 249 A HN 0.300 nan 8.150 nan 0.000 0.443 250 A N -0.447 122.310 122.820 -0.105 0.000 1.873 250 A HA 0.024 4.354 4.320 0.017 0.000 0.215 250 A C 2.376 179.858 177.584 -0.169 0.000 1.186 250 A CA 1.849 53.820 52.037 -0.110 0.000 0.616 250 A CB -1.186 17.761 19.000 -0.088 0.000 0.823 250 A HN 1.151 nan 8.150 nan 0.000 0.442 251 V N 0.068 119.783 119.914 -0.331 0.000 2.490 251 V HA -0.232 3.897 4.120 0.017 0.000 0.250 251 V C 2.168 178.021 176.094 -0.401 0.000 1.061 251 V CA 2.812 64.875 62.300 -0.396 0.000 1.064 251 V CB -0.680 30.792 31.823 -0.585 0.000 0.670 251 V HN 0.607 nan 8.190 nan 0.000 0.461 252 K N 0.276 120.501 120.400 -0.291 0.000 2.020 252 K HA -0.178 4.152 4.320 0.017 0.000 0.212 252 K C 2.256 178.750 176.600 -0.175 0.000 1.050 252 K CA 2.272 58.424 56.287 -0.225 0.000 0.929 252 K CB -0.341 32.072 32.500 -0.145 0.000 0.714 252 K HN 0.659 nan 8.250 nan 0.000 0.443 253 S N 0.915 116.546 115.700 -0.115 0.000 2.387 253 S HA -0.071 4.409 4.470 0.017 0.000 0.226 253 S C 1.982 176.566 174.600 -0.027 0.000 1.026 253 S CA 1.157 59.324 58.200 -0.056 0.000 0.972 253 S CB -0.259 62.928 63.200 -0.021 0.000 0.814 253 S HN 0.266 nan 8.310 nan 0.000 0.477 254 I N 1.677 122.231 120.570 -0.027 0.000 2.226 254 I HA -0.194 3.986 4.170 0.017 0.000 0.245 254 I C 2.466 178.609 176.117 0.044 0.000 1.100 254 I CA 1.138 62.505 61.300 0.112 0.000 1.374 254 I CB -0.331 37.827 38.000 0.263 0.000 1.057 254 I HN 0.180 nan 8.210 nan 0.000 0.413 255 K N 1.025 121.235 120.400 -0.316 0.000 2.015 255 K HA -0.252 4.077 4.320 0.017 0.000 0.216 255 K C 2.300 178.872 176.600 -0.047 0.000 1.052 255 K CA 1.971 58.061 56.287 -0.329 0.000 0.937 255 K CB -0.409 31.777 32.500 -0.523 0.000 0.719 255 K HN 0.357 nan 8.250 nan 0.000 0.446 256 A N 1.198 123.976 122.820 -0.070 0.000 1.902 256 A HA -0.140 4.190 4.320 0.017 0.000 0.217 256 A C 2.333 179.919 177.584 0.003 0.000 1.181 256 A CA 1.942 53.962 52.037 -0.029 0.000 0.623 256 A CB -0.711 18.266 19.000 -0.040 0.000 0.818 256 A HN 0.402 nan 8.150 nan 0.000 0.443 257 A N 0.086 122.920 122.820 0.023 0.000 1.972 257 A HA -0.059 4.271 4.320 0.017 0.000 0.219 257 A C 2.203 179.785 177.584 -0.004 0.000 1.169 257 A CA 2.139 54.193 52.037 0.029 0.000 0.635 257 A CB -0.666 18.379 19.000 0.074 0.000 0.810 257 A HN 1.090 nan 8.150 nan 0.000 0.446 258 S N -0.491 115.223 115.700 0.024 0.000 2.582 258 S HA 0.105 4.585 4.470 0.017 0.000 0.234 258 S C 1.454 176.111 174.600 0.096 0.000 0.961 258 S CA 0.641 58.826 58.200 -0.026 0.000 0.953 258 S CB -0.294 62.864 63.200 -0.069 0.000 0.800 258 S HN 0.775 nan 8.310 nan 0.000 0.471 259 S N 2.098 117.831 115.700 0.056 0.000 2.419 259 S HA -0.191 4.289 4.470 0.017 0.000 0.233 259 S C 1.835 176.422 174.600 -0.022 0.000 1.016 259 S CA 1.564 59.782 58.200 0.030 0.000 0.974 259 S CB -1.691 61.513 63.200 0.006 0.000 0.786 259 S HN 0.590 nan 8.310 nan 0.000 0.492 260 T N 1.904 116.439 114.554 -0.031 0.000 2.668 260 T HA -0.213 4.147 4.350 0.017 0.000 0.265 260 T C 0.766 175.418 174.700 -0.080 0.000 1.041 260 T CA 1.893 63.965 62.100 -0.048 0.000 1.160 260 T CB -0.589 68.252 68.868 -0.045 0.000 0.857 260 T HN 0.669 nan 8.240 nan 0.000 0.455 261 E N 1.195 121.324 120.200 -0.119 0.000 2.232 261 E HA 0.471 4.831 4.350 0.017 0.000 0.264 261 E C -0.324 175.935 176.600 -0.569 0.000 0.973 261 E CA -0.979 55.242 56.400 -0.298 0.000 0.849 261 E CB 1.195 30.747 29.700 -0.247 0.000 1.198 261 E HN 0.269 nan 8.360 nan 0.000 0.407 262 K N 1.105 121.053 120.400 -0.753 0.000 2.426 262 K HA 0.544 4.874 4.320 0.017 0.000 0.251 262 K C -1.273 174.874 176.600 -0.756 0.000 0.941 262 K CA -0.645 55.270 56.287 -0.620 0.000 0.808 262 K CB 1.262 33.641 32.500 -0.202 0.000 1.265 262 K HN 0.382 nan 8.250 nan 0.000 0.432 263 F N 0.738 120.728 119.950 0.066 0.000 2.588 263 F HA 0.433 4.970 4.527 0.016 0.000 0.314 263 F C -1.940 173.877 175.800 0.029 0.000 1.069 263 F CA -1.985 55.955 58.000 -0.100 0.000 0.931 263 F CB 1.617 40.402 39.000 -0.359 0.000 1.260 263 F HN 0.372 nan 8.300 nan 0.000 0.465 264 P HA 0.074 nan 4.420 nan 0.000 0.270 264 P C -0.143 177.334 177.300 0.295 0.000 1.223 264 P CA -0.007 63.197 63.100 0.173 0.000 0.785 264 P CB 0.928 32.693 31.700 0.108 0.000 0.923 265 D N 0.927 121.491 120.400 0.274 0.000 2.219 265 D HA -0.059 4.591 4.640 0.017 0.000 0.205 265 D C 2.109 178.578 176.300 0.281 0.000 0.970 265 D CA 1.434 55.633 54.000 0.333 0.000 0.851 265 D CB -0.632 40.310 40.800 0.237 0.000 0.943 265 D HN 0.592 nan 8.370 nan 0.000 0.488 266 G N -0.469 108.452 108.800 0.202 0.000 2.509 266 G HA2 -0.235 3.735 3.960 0.017 0.000 0.218 266 G HA3 -0.235 3.735 3.960 0.017 0.000 0.218 266 G C 1.330 176.320 174.900 0.151 0.000 1.124 266 G CA 0.097 45.292 45.100 0.158 0.000 0.776 266 G HN 0.252 nan 8.290 nan 0.000 0.547 267 F N 0.266 120.204 119.950 -0.020 0.000 2.074 267 F HA 0.087 4.623 4.527 0.016 0.000 0.293 267 F C 2.174 177.858 175.800 -0.193 0.000 1.116 267 F CA 0.938 58.820 58.000 -0.197 0.000 1.212 267 F CB -0.321 38.411 39.000 -0.447 0.000 0.998 267 F HN 0.196 nan 8.300 nan 0.000 0.471 268 W N 0.616 121.862 121.300 -0.090 0.000 2.525 268 W HA -0.015 4.655 4.660 0.015 0.000 0.259 268 W C 1.762 178.363 176.519 0.137 0.000 1.253 268 W CA 0.391 57.603 57.345 -0.221 0.000 1.262 268 W CB -0.463 28.946 29.460 -0.084 0.000 1.122 268 W HN 0.036 nan 8.180 nan 0.000 0.607 269 L N 0.020 121.420 121.223 0.295 0.000 2.567 269 L HA 0.295 4.645 4.340 0.017 0.000 0.225 269 L C 1.885 178.858 176.870 0.170 0.000 1.119 269 L CA 0.733 55.729 54.840 0.261 0.000 0.871 269 L CB -0.591 41.583 42.059 0.191 0.000 1.036 269 L HN 0.238 nan 8.230 nan 0.000 0.459 270 G N -0.176 108.699 108.800 0.125 0.000 2.157 270 G HA2 -0.262 3.708 3.960 0.017 0.000 0.239 270 G HA3 -0.262 3.708 3.960 0.017 0.000 0.239 270 G C 0.637 175.563 174.900 0.044 0.000 0.982 270 G CA 0.486 45.628 45.100 0.070 0.000 0.650 270 G HN 0.389 nan 8.290 nan 0.000 0.527 271 E N 0.089 120.323 120.200 0.057 0.000 2.022 271 E HA 0.096 4.456 4.350 0.017 0.000 0.193 271 E C 1.524 178.163 176.600 0.066 0.000 0.969 271 E CA 0.935 57.372 56.400 0.061 0.000 0.834 271 E CB -0.093 29.650 29.700 0.071 0.000 0.798 271 E HN 0.738 nan 8.360 nan 0.000 0.467 272 Q N 1.639 121.492 119.800 0.087 0.000 2.230 272 Q HA 0.323 4.673 4.340 0.017 0.000 0.253 272 Q C -0.342 175.743 176.000 0.141 0.000 0.919 272 Q CA -0.635 55.223 55.803 0.092 0.000 0.908 272 Q CB 1.010 29.796 28.738 0.080 0.000 1.245 272 Q HN 0.136 nan 8.270 nan 0.000 0.437 273 L N 0.588 121.874 121.223 0.105 0.000 2.473 273 L HA 0.538 4.888 4.340 0.017 0.000 0.268 273 L C -0.029 176.885 176.870 0.073 0.000 1.215 273 L CA -0.968 53.947 54.840 0.126 0.000 0.823 273 L CB 0.253 42.350 42.059 0.063 0.000 1.099 273 L HN 0.476 nan 8.230 nan 0.000 0.483 274 V N 0.598 120.534 119.914 0.036 0.000 2.715 274 V HA 0.609 4.739 4.120 0.017 0.000 0.310 274 V C -0.624 175.321 176.094 -0.249 0.000 1.054 274 V CA -0.344 61.806 62.300 -0.249 0.000 0.928 274 V CB 1.802 33.240 31.823 -0.642 0.000 1.007 274 V HN 1.035 nan 8.190 nan 0.000 0.437 275 c N 5.086 123.435 118.600 -0.418 0.000 2.802 275 c HA 0.752 5.332 4.570 0.017 0.000 0.307 275 c C -0.954 172.900 174.090 -0.394 0.000 1.222 275 c CA -1.035 55.141 56.329 -0.255 0.000 1.580 275 c CB 1.579 44.007 42.510 -0.138 0.000 2.119 275 c HN 0.902 nan 8.230 nan 0.000 0.479 276 W N 0.495 121.805 121.300 0.017 0.000 3.062 276 W HA 0.399 5.070 4.660 0.019 0.000 0.336 276 W C -0.437 176.082 176.519 -0.001 0.000 1.224 276 W CA -0.469 56.883 57.345 0.011 0.000 1.159 276 W CB 1.296 30.765 29.460 0.015 0.000 1.454 276 W HN 0.686 nan 8.180 nan 0.000 0.569 277 Q N 1.773 121.720 119.800 0.246 0.000 2.274 277 Q HA 0.344 4.694 4.340 0.017 0.000 0.280 277 Q C 0.401 176.478 176.000 0.128 0.000 1.047 277 Q CA 0.083 55.969 55.803 0.137 0.000 0.907 277 Q CB 0.840 29.638 28.738 0.101 0.000 1.171 277 Q HN 0.430 nan 8.270 nan 0.000 0.381 278 A N 3.718 126.592 122.820 0.091 0.000 2.608 278 A HA 0.182 4.512 4.320 0.017 0.000 0.246 278 A C 1.283 178.915 177.584 0.081 0.000 0.998 278 A CA 0.986 53.071 52.037 0.080 0.000 0.796 278 A CB -0.809 18.222 19.000 0.053 0.000 0.895 278 A HN 1.508 nan 8.150 nan 0.000 0.508 279 G N 1.482 110.339 108.800 0.095 0.000 2.168 279 G HA2 -0.225 3.745 3.960 0.017 0.000 0.263 279 G HA3 -0.225 3.745 3.960 0.017 0.000 0.263 279 G C 0.837 175.776 174.900 0.065 0.000 0.977 279 G CA 1.402 46.557 45.100 0.091 0.000 0.659 279 G HN 2.402 nan 8.290 nan 0.000 0.533 280 T N -2.708 111.867 114.554 0.036 0.000 3.043 280 T HA 0.366 4.726 4.350 0.017 0.000 0.272 280 T C 0.886 175.448 174.700 -0.230 0.000 0.990 280 T CA 1.039 63.121 62.100 -0.029 0.000 0.897 280 T CB 0.283 69.170 68.868 0.032 0.000 1.111 280 T HN 0.474 nan 8.240 nan 0.000 0.529 281 T N 6.023 120.368 114.554 -0.349 0.000 2.765 281 T HA 0.125 4.484 4.350 0.017 0.000 0.275 281 T C -2.288 171.783 174.700 -1.050 0.000 1.007 281 T CA -0.260 61.266 62.100 -0.956 0.000 1.175 281 T CB 0.486 68.671 68.868 -1.138 0.000 0.993 281 T HN 0.290 nan 8.240 nan 0.000 0.510 282 P HA 0.143 nan 4.420 nan 0.000 0.231 282 P C 0.155 177.283 177.300 -0.287 0.000 1.811 282 P CA -0.422 62.344 63.100 -0.557 0.000 1.051 282 P CB -0.230 31.186 31.700 -0.474 0.000 1.951 283 W N 2.310 123.545 121.300 -0.108 0.000 2.342 283 W HA -0.239 4.431 4.660 0.017 0.000 0.297 283 W C 2.062 178.613 176.519 0.053 0.000 1.213 283 W CA 1.211 58.555 57.345 -0.002 0.000 1.251 283 W CB -1.197 28.245 29.460 -0.030 0.000 1.136 283 W HN 0.308 nan 8.180 nan 0.000 0.526 284 N N 1.592 120.426 118.700 0.223 0.000 2.443 284 N HA -0.192 4.558 4.740 0.017 0.000 0.184 284 N C 1.450 176.990 175.510 0.050 0.000 1.037 284 N CA 1.764 54.884 53.050 0.117 0.000 0.896 284 N CB -0.869 37.636 38.487 0.030 0.000 0.959 284 N HN 0.435 nan 8.380 nan 0.000 0.442 285 I N -4.026 116.527 120.570 -0.029 0.000 3.603 285 I HA 0.294 4.474 4.170 0.017 0.000 0.297 285 I C -0.563 175.410 176.117 -0.240 0.000 1.269 285 I CA -0.332 60.867 61.300 -0.168 0.000 1.361 285 I CB -0.038 37.798 38.000 -0.274 0.000 1.063 285 I HN -0.184 nan 8.210 nan 0.000 0.448 286 F N 4.648 124.700 119.950 0.169 0.000 2.411 286 F HA 0.522 5.059 4.527 0.016 0.000 0.350 286 F C -1.989 173.961 175.800 0.250 0.000 1.114 286 F CA -2.878 55.276 58.000 0.256 0.000 1.135 286 F CB 0.274 39.424 39.000 0.251 0.000 1.120 286 F HN -0.066 nan 8.300 nan 0.000 0.495 287 P HA 0.182 nan 4.420 nan 0.000 0.274 287 P C -0.665 176.849 177.300 0.356 0.000 1.246 287 P CA -0.312 62.976 63.100 0.313 0.000 0.795 287 P CB 1.315 33.157 31.700 0.237 0.000 1.006 288 V N -0.757 119.297 119.914 0.233 0.000 2.732 288 V HA 0.448 4.578 4.120 0.017 0.000 0.297 288 V C 0.108 176.311 176.094 0.181 0.000 1.060 288 V CA -0.504 61.923 62.300 0.212 0.000 1.038 288 V CB 0.175 32.076 31.823 0.129 0.000 1.003 288 V HN 0.274 nan 8.190 nan 0.000 0.481 289 I N 3.320 123.994 120.570 0.173 0.000 2.378 289 I HA 0.418 4.598 4.170 0.017 0.000 0.291 289 I C 0.125 176.249 176.117 0.011 0.000 0.992 289 I CA -0.099 61.244 61.300 0.072 0.000 1.154 289 I CB 1.859 39.884 38.000 0.042 0.000 1.315 289 I HN 0.683 nan 8.210 nan 0.000 0.448 290 S N 7.175 122.852 115.700 -0.039 0.000 2.433 290 S HA 0.562 5.042 4.470 0.017 0.000 0.310 290 S C -0.306 174.192 174.600 -0.170 0.000 1.097 290 S CA -0.605 57.514 58.200 -0.136 0.000 1.103 290 S CB 0.862 63.982 63.200 -0.134 0.000 0.992 290 S HN 0.355 nan 8.310 nan 0.000 0.469 291 L N 4.142 125.193 121.223 -0.286 0.000 2.265 291 L HA 0.441 4.791 4.340 0.017 0.000 0.289 291 L C -1.163 175.420 176.870 -0.477 0.000 1.033 291 L CA -0.710 53.936 54.840 -0.323 0.000 0.814 291 L CB 0.396 42.255 42.059 -0.333 0.000 1.203 291 L HN 0.608 nan 8.230 nan 0.000 0.423 292 Y N 4.057 124.059 120.300 -0.498 0.000 2.327 292 Y HA 0.444 5.003 4.550 0.015 0.000 0.336 292 Y C 0.227 175.787 175.900 -0.567 0.000 1.035 292 Y CA -0.300 57.459 58.100 -0.568 0.000 1.165 292 Y CB 1.050 39.227 38.460 -0.472 0.000 1.181 292 Y HN 0.378 nan 8.280 nan 0.000 0.494 293 L N 4.292 125.069 121.223 -0.743 0.000 2.331 293 L HA 0.482 4.832 4.340 0.017 0.000 0.275 293 L C 0.163 176.768 176.870 -0.442 0.000 1.022 293 L CA -1.089 53.351 54.840 -0.666 0.000 0.812 293 L CB 1.649 43.091 42.059 -1.028 0.000 1.257 293 L HN 0.616 nan 8.230 nan 0.000 0.435 294 M N 1.212 120.721 119.600 -0.152 0.000 2.249 294 M HA 0.226 4.716 4.480 0.017 0.000 0.340 294 M C 0.459 176.837 176.300 0.129 0.000 1.166 294 M CA 0.364 55.669 55.300 0.009 0.000 1.115 294 M CB 0.868 33.503 32.600 0.057 0.000 1.606 294 M HN 0.715 nan 8.290 nan 0.000 0.448 295 G N 2.980 111.912 108.800 0.220 0.000 2.641 295 G HA2 0.266 4.236 3.960 0.017 0.000 0.239 295 G HA3 0.266 4.236 3.960 0.017 0.000 0.239 295 G C -0.076 174.998 174.900 0.290 0.000 1.402 295 G CA -0.322 45.011 45.100 0.388 0.000 1.046 295 G HN 0.872 nan 8.290 nan 0.000 0.565 296 E N -1.830 118.537 120.200 0.278 0.000 2.452 296 E HA 0.235 4.595 4.350 0.017 0.000 0.197 296 E C 0.001 176.682 176.600 0.134 0.000 1.022 296 E CA -0.049 56.458 56.400 0.179 0.000 0.890 296 E CB 1.062 30.847 29.700 0.141 0.000 0.918 296 E HN 0.029 nan 8.360 nan 0.000 0.496 297 V N 0.767 120.772 119.914 0.152 0.000 3.074 297 V HA 0.154 4.284 4.120 0.017 0.000 0.314 297 V C 0.083 176.243 176.094 0.109 0.000 1.117 297 V CA -0.854 61.515 62.300 0.116 0.000 1.014 297 V CB 2.119 34.016 31.823 0.123 0.000 1.057 297 V HN 0.128 nan 8.190 nan 0.000 0.438 298 T N 1.635 116.238 114.554 0.083 0.000 2.930 298 T HA 0.153 4.513 4.350 0.017 0.000 0.306 298 T C 0.649 175.396 174.700 0.078 0.000 1.045 298 T CA 0.394 62.538 62.100 0.072 0.000 1.134 298 T CB -0.016 68.884 68.868 0.053 0.000 0.961 298 T HN 0.861 nan 8.240 nan 0.000 0.545 299 N N 0.943 119.687 118.700 0.073 0.000 2.741 299 N HA -0.149 4.601 4.740 0.017 0.000 0.251 299 N C -0.563 175.005 175.510 0.097 0.000 1.112 299 N CA 1.216 54.310 53.050 0.073 0.000 0.750 299 N CB -0.940 37.582 38.487 0.058 0.000 1.119 299 N HN 0.908 nan 8.380 nan 0.000 0.561 300 Q N 0.480 120.355 119.800 0.124 0.000 2.347 300 Q HA 0.632 4.982 4.340 0.017 0.000 0.271 300 Q C -0.750 175.368 176.000 0.195 0.000 1.064 300 Q CA -0.263 55.641 55.803 0.168 0.000 0.800 300 Q CB 2.018 30.870 28.738 0.190 0.000 1.304 300 Q HN 0.264 nan 8.270 nan 0.000 0.438 301 S N 2.436 118.266 115.700 0.216 0.000 2.794 301 S HA 0.912 5.392 4.470 0.017 0.000 0.299 301 S C -0.823 173.904 174.600 0.211 0.000 1.179 301 S CA -0.614 57.686 58.200 0.167 0.000 0.838 301 S CB 1.421 64.664 63.200 0.072 0.000 1.206 301 S HN 0.628 nan 8.310 nan 0.000 0.523 302 F N -1.442 118.444 119.950 -0.107 0.000 2.711 302 F HA 0.851 5.387 4.527 0.015 0.000 0.313 302 F C -0.881 174.570 175.800 -0.581 0.000 1.141 302 F CA -1.277 56.503 58.000 -0.367 0.000 0.941 302 F CB 1.359 39.959 39.000 -0.667 0.000 1.349 302 F HN 0.948 nan 8.300 nan 0.000 0.464 303 R N 2.561 122.664 120.500 -0.663 0.000 2.670 303 R HA 0.803 5.153 4.340 0.017 0.000 0.289 303 R C -1.354 174.634 176.300 -0.519 0.000 0.965 303 R CA -0.886 54.629 56.100 -0.976 0.000 0.899 303 R CB 2.367 31.639 30.300 -1.714 0.000 1.173 303 R HN 1.002 nan 8.270 nan 0.000 0.456 304 I N 0.072 120.308 120.570 -0.557 0.000 2.359 304 I HA 0.437 4.617 4.170 0.017 0.000 0.294 304 I C -0.958 175.022 176.117 -0.229 0.000 0.987 304 I CA -0.637 60.421 61.300 -0.403 0.000 1.225 304 I CB 2.203 39.757 38.000 -0.743 0.000 1.366 304 I HN 0.527 nan 8.210 nan 0.000 0.466 305 T N 7.388 121.943 114.554 0.002 0.000 2.758 305 T HA 0.526 4.886 4.350 0.017 0.000 0.285 305 T C 0.109 174.933 174.700 0.208 0.000 0.981 305 T CA -0.396 61.738 62.100 0.057 0.000 0.965 305 T CB 1.075 69.963 68.868 0.034 0.000 0.927 305 T HN 0.339 nan 8.240 nan 0.000 0.448 306 I N 3.981 124.652 120.570 0.169 0.000 2.385 306 I HA 0.399 4.579 4.170 0.017 0.000 0.294 306 I C 0.260 176.465 176.117 0.148 0.000 0.988 306 I CA -0.784 60.636 61.300 0.199 0.000 1.265 306 I CB 0.972 39.110 38.000 0.230 0.000 1.388 306 I HN 0.473 nan 8.210 nan 0.000 0.480 307 L N 6.793 128.039 121.223 0.037 0.000 2.375 307 L HA 0.359 4.709 4.340 0.017 0.000 0.268 307 L C -1.378 175.346 176.870 -0.244 0.000 1.058 307 L CA -1.524 53.286 54.840 -0.051 0.000 0.803 307 L CB 0.935 42.906 42.059 -0.146 0.000 1.212 307 L HN 0.293 nan 8.230 nan 0.000 0.451 308 P HA -0.173 nan 4.420 nan 0.000 0.219 308 P C 0.903 177.844 177.300 -0.598 0.000 1.146 308 P CA 1.009 63.572 63.100 -0.895 0.000 0.808 308 P CB 0.173 31.758 31.700 -0.191 0.000 0.779 309 Q N -0.881 118.571 119.800 -0.580 0.000 2.443 309 Q HA -0.151 4.199 4.340 0.017 0.000 0.213 309 Q C 2.032 177.863 176.000 -0.282 0.000 0.982 309 Q CA 1.278 56.706 55.803 -0.626 0.000 0.894 309 Q CB -0.558 27.710 28.738 -0.783 0.000 0.947 309 Q HN 0.459 nan 8.270 nan 0.000 0.480 310 Q N -1.804 117.853 119.800 -0.238 0.000 2.390 310 Q HA 0.000 4.350 4.340 0.017 0.000 0.216 310 Q C 0.779 176.795 176.000 0.026 0.000 0.916 310 Q CA 0.471 56.233 55.803 -0.067 0.000 0.911 310 Q CB 0.396 29.130 28.738 -0.006 0.000 1.035 310 Q HN 0.660 nan 8.270 nan 0.000 0.541 311 Y N -1.631 118.670 120.300 0.001 0.000 2.457 311 Y HA 0.404 4.964 4.550 0.016 0.000 0.263 311 Y C 0.030 175.912 175.900 -0.030 0.000 1.164 311 Y CA -0.257 57.820 58.100 -0.038 0.000 1.274 311 Y CB 0.124 38.547 38.460 -0.062 0.000 1.097 311 Y HN -0.179 nan 8.280 nan 0.000 0.523 312 L N 3.305 124.516 121.223 -0.019 0.000 2.387 312 L HA 0.422 4.772 4.340 0.017 0.000 0.259 312 L C 0.007 177.002 176.870 0.208 0.000 1.050 312 L CA -0.492 54.381 54.840 0.054 0.000 0.922 312 L CB 0.804 42.743 42.059 -0.201 0.000 1.280 312 L HN 0.136 nan 8.230 nan 0.000 0.449 313 R N 4.679 125.316 120.500 0.229 0.000 2.340 313 R HA 0.321 4.671 4.340 0.017 0.000 0.300 313 R C -2.347 174.151 176.300 0.330 0.000 1.069 313 R CA -1.313 54.929 56.100 0.236 0.000 0.984 313 R CB 1.043 31.426 30.300 0.139 0.000 1.003 313 R HN 0.151 nan 8.270 nan 0.000 0.459 314 P HA 0.009 nan 4.420 nan 0.000 0.276 314 P C -0.875 176.447 177.300 0.037 0.000 1.235 314 P CA -0.133 63.054 63.100 0.145 0.000 0.772 314 P CB 1.481 33.258 31.700 0.128 0.000 0.871 315 V N 3.502 123.397 119.914 -0.032 0.000 2.581 315 V HA 0.278 4.408 4.120 0.017 0.000 0.303 315 V C 0.400 176.456 176.094 -0.065 0.000 1.041 315 V CA -0.811 61.474 62.300 -0.024 0.000 0.907 315 V CB 1.644 33.469 31.823 0.002 0.000 0.994 315 V HN 0.501 nan 8.190 nan 0.000 0.442 324 D N 0.865 121.270 120.400 0.008 0.000 2.295 324 D HA 0.414 5.064 4.640 0.017 0.000 0.248 324 D C -0.514 175.658 176.300 -0.213 0.000 1.154 324 D CA 0.181 54.127 54.000 -0.090 0.000 0.857 324 D CB 0.673 41.508 40.800 0.058 0.000 1.117 324 D HN 0.176 nan 8.370 nan 0.000 0.468 325 c N 3.200 121.506 118.600 -0.490 0.000 2.498 325 c HA 0.603 5.182 4.570 0.017 0.000 0.316 325 c C -0.924 172.863 174.090 -0.505 0.000 1.209 325 c CA -0.792 55.321 56.329 -0.360 0.000 1.518 325 c CB -0.009 42.406 42.510 -0.159 0.000 2.147 325 c HN 0.522 nan 8.230 nan 0.000 0.483 326 Y N 0.600 120.966 120.300 0.111 0.000 2.534 326 Y HA 0.541 5.102 4.550 0.017 0.000 0.345 326 Y C 0.001 176.000 175.900 0.164 0.000 1.031 326 Y CA -1.031 57.155 58.100 0.142 0.000 1.022 326 Y CB 1.217 39.784 38.460 0.177 0.000 1.292 326 Y HN 0.419 nan 8.280 nan 0.000 0.459 327 K N 1.498 122.069 120.400 0.286 0.000 2.123 327 K HA 0.350 4.680 4.320 0.017 0.000 0.259 327 K C -1.177 175.506 176.600 0.138 0.000 0.960 327 K CA -0.906 55.490 56.287 0.181 0.000 0.872 327 K CB 1.655 34.214 32.500 0.099 0.000 1.079 327 K HN 0.549 nan 8.250 nan 0.000 0.440 328 F N 1.928 121.682 119.950 -0.327 0.000 2.533 328 F HA 0.087 4.624 4.527 0.016 0.000 0.378 328 F C 0.590 176.328 175.800 -0.104 0.000 1.070 328 F CA -0.536 57.241 58.000 -0.372 0.000 1.172 328 F CB 0.337 38.821 39.000 -0.861 0.000 1.085 328 F HN 0.651 nan 8.300 nan 0.000 0.552 329 A N 7.781 130.448 122.820 -0.255 0.000 2.577 329 A HA 0.387 4.717 4.320 0.017 0.000 0.280 329 A C 0.163 177.564 177.584 -0.304 0.000 1.331 329 A CA -0.240 51.692 52.037 -0.175 0.000 0.935 329 A CB -1.018 17.975 19.000 -0.012 0.000 1.082 329 A HN 0.599 nan 8.150 nan 0.000 0.525 330 I N 0.114 120.273 120.570 -0.685 0.000 2.474 330 I HA 0.483 4.663 4.170 0.017 0.000 0.294 330 I C -0.322 175.713 176.117 -0.137 0.000 1.005 330 I CA -0.337 60.694 61.300 -0.448 0.000 1.113 330 I CB 2.160 39.791 38.000 -0.615 0.000 1.289 330 I HN 0.065 nan 8.210 nan 0.000 0.436 331 S N 3.525 119.191 115.700 -0.058 0.000 2.618 331 S HA 0.357 4.837 4.470 0.017 0.000 0.277 331 S C -0.943 173.329 174.600 -0.547 0.000 1.138 331 S CA -0.771 57.275 58.200 -0.257 0.000 0.844 331 S CB 2.191 65.283 63.200 -0.181 0.000 1.127 331 S HN 0.597 nan 8.310 nan 0.000 0.474 332 Q N 1.002 120.260 119.800 -0.904 0.000 2.293 332 Q HA 0.520 4.870 4.340 0.017 0.000 0.251 332 Q C -0.712 175.094 176.000 -0.323 0.000 0.930 332 Q CA -0.049 55.276 55.803 -0.796 0.000 0.893 332 Q CB 1.017 29.294 28.738 -0.770 0.000 1.215 332 Q HN 0.616 nan 8.270 nan 0.000 0.425 333 S N 0.603 116.189 115.700 -0.189 0.000 2.566 333 S HA 0.415 4.895 4.470 0.017 0.000 0.298 333 S C -0.030 174.506 174.600 -0.107 0.000 1.083 333 S CA -0.278 57.845 58.200 -0.129 0.000 0.978 333 S CB 1.494 64.631 63.200 -0.105 0.000 1.073 333 S HN 0.687 nan 8.310 nan 0.000 0.491 334 S N 0.750 116.385 115.700 -0.108 0.000 2.701 334 S HA 0.142 4.622 4.470 0.017 0.000 0.242 334 S C 0.647 175.147 174.600 -0.166 0.000 1.025 334 S CA 0.387 58.517 58.200 -0.117 0.000 1.016 334 S CB -0.108 63.047 63.200 -0.075 0.000 0.977 334 S HN 0.848 nan 8.310 nan 0.000 0.546 335 T N -1.882 112.575 114.554 -0.162 0.000 3.252 335 T HA 0.625 4.985 4.350 0.017 0.000 0.286 335 T C 0.947 175.527 174.700 -0.200 0.000 1.013 335 T CA 0.164 62.160 62.100 -0.174 0.000 0.914 335 T CB 0.032 68.820 68.868 -0.134 0.000 1.131 335 T HN 1.345 nan 8.240 nan 0.000 0.529 336 G N 1.141 109.814 108.800 -0.212 0.000 2.610 336 G HA2 -0.055 3.915 3.960 0.017 0.000 0.304 336 G HA3 -0.055 3.915 3.960 0.017 0.000 0.304 336 G C -0.465 174.378 174.900 -0.095 0.000 1.309 336 G CA -0.613 44.390 45.100 -0.163 0.000 0.906 336 G HN 0.493 nan 8.290 nan 0.000 0.521 337 T N 0.246 114.771 114.554 -0.048 0.000 2.851 337 T HA 0.496 4.856 4.350 0.017 0.000 0.298 337 T C 0.284 174.955 174.700 -0.047 0.000 0.977 337 T CA 0.096 62.182 62.100 -0.022 0.000 1.126 337 T CB 1.334 70.213 68.868 0.017 0.000 0.916 337 T HN 1.057 nan 8.240 nan 0.000 0.529 338 V N 5.312 125.202 119.914 -0.039 0.000 2.407 338 V HA 0.316 4.446 4.120 0.017 0.000 0.291 338 V C 0.052 176.147 176.094 0.003 0.000 1.018 338 V CA -0.717 61.563 62.300 -0.033 0.000 0.842 338 V CB 1.435 33.230 31.823 -0.047 0.000 0.996 338 V HN 0.904 nan 8.190 nan 0.000 0.426 339 M N 4.749 124.367 119.600 0.029 0.000 2.383 339 M HA 0.365 4.855 4.480 0.017 0.000 0.337 339 M C 0.926 177.278 176.300 0.086 0.000 1.422 339 M CA 0.267 55.602 55.300 0.059 0.000 1.333 339 M CB 0.385 33.033 32.600 0.081 0.000 1.488 339 M HN 0.808 nan 8.290 nan 0.000 0.454 340 G N 0.987 109.832 108.800 0.074 0.000 2.606 340 G HA2 0.551 4.521 3.960 0.017 0.000 0.262 340 G HA3 0.551 4.521 3.960 0.017 0.000 0.262 340 G C 0.808 175.773 174.900 0.108 0.000 1.394 340 G CA -0.063 45.086 45.100 0.082 0.000 1.044 340 G HN 0.699 nan 8.290 nan 0.000 0.553 341 A N -1.090 121.799 122.820 0.114 0.000 1.972 341 A HA -0.016 4.313 4.320 0.017 0.000 0.219 341 A C 2.545 180.217 177.584 0.146 0.000 1.169 341 A CA 2.840 54.961 52.037 0.141 0.000 0.635 341 A CB -0.925 18.214 19.000 0.232 0.000 0.810 341 A HN 1.296 nan 8.150 nan 0.000 0.446 342 V N -2.292 117.700 119.914 0.130 0.000 2.626 342 V HA -0.145 3.985 4.120 0.017 0.000 0.252 342 V C 2.019 178.198 176.094 0.141 0.000 1.067 342 V CA 1.512 63.886 62.300 0.123 0.000 1.081 342 V CB -0.846 31.038 31.823 0.102 0.000 0.686 342 V HN 0.396 nan 8.190 nan 0.000 0.468 343 I N -0.203 120.464 120.570 0.162 0.000 2.439 343 I HA -0.035 4.144 4.170 0.017 0.000 0.251 343 I C 2.498 178.833 176.117 0.364 0.000 1.139 343 I CA 1.682 63.122 61.300 0.234 0.000 1.438 343 I CB -0.877 37.228 38.000 0.175 0.000 1.085 343 I HN 0.355 nan 8.210 nan 0.000 0.427 344 M N -0.152 119.609 119.600 0.269 0.000 2.388 344 M HA -0.025 4.465 4.480 0.017 0.000 0.265 344 M C 0.535 176.974 176.300 0.233 0.000 1.088 344 M CA 0.472 55.945 55.300 0.289 0.000 1.134 344 M CB -0.081 32.605 32.600 0.143 0.000 1.384 344 M HN 0.071 nan 8.290 nan 0.000 0.447 345 E N 0.594 120.871 120.200 0.127 0.000 2.452 345 E HA 0.081 4.440 4.350 0.017 0.000 0.261 345 E C 1.009 177.546 176.600 -0.106 0.000 0.987 345 E CA 0.540 56.958 56.400 0.030 0.000 0.926 345 E CB 0.210 29.940 29.700 0.050 0.000 0.934 345 E HN 0.515 nan 8.360 nan 0.000 0.452 346 G N 2.852 111.578 108.800 -0.122 0.000 2.168 346 G HA2 -0.313 3.656 3.960 0.017 0.000 0.263 346 G HA3 -0.313 3.656 3.960 0.017 0.000 0.263 346 G C -0.127 174.510 174.900 -0.439 0.000 0.977 346 G CA 0.161 45.106 45.100 -0.259 0.000 0.659 346 G HN 0.444 nan 8.290 nan 0.000 0.533 347 F N -1.260 118.740 119.950 0.084 0.000 2.522 347 F HA 0.644 5.180 4.527 0.015 0.000 0.324 347 F C 0.102 175.960 175.800 0.096 0.000 1.077 347 F CA -1.595 56.465 58.000 0.101 0.000 0.944 347 F CB 1.377 40.466 39.000 0.148 0.000 1.175 347 F HN 0.009 nan 8.300 nan 0.000 0.468 348 Y N 2.548 122.915 120.300 0.112 0.000 2.341 348 Y HA 0.599 5.159 4.550 0.016 0.000 0.340 348 Y C -0.953 174.778 175.900 -0.282 0.000 0.997 348 Y CA -1.261 56.798 58.100 -0.068 0.000 1.149 348 Y CB 0.908 39.325 38.460 -0.072 0.000 1.171 348 Y HN 0.269 nan 8.280 nan 0.000 0.494 349 V N 7.630 127.175 119.914 -0.616 0.000 2.350 349 V HA 0.336 4.466 4.120 0.017 0.000 0.285 349 V C -0.697 174.768 176.094 -1.048 0.000 1.014 349 V CA -0.959 60.767 62.300 -0.956 0.000 0.831 349 V CB 1.288 32.619 31.823 -0.821 0.000 1.000 349 V HN 0.552 nan 8.190 nan 0.000 0.433 350 V N 5.752 125.010 119.914 -1.094 0.000 2.370 350 V HA 0.414 4.544 4.120 0.017 0.000 0.279 350 V C -0.306 175.280 176.094 -0.847 0.000 1.029 350 V CA -0.307 61.489 62.300 -0.840 0.000 0.870 350 V CB 1.195 32.635 31.823 -0.639 0.000 0.984 350 V HN 0.712 nan 8.190 nan 0.000 0.451 351 F N 2.960 122.412 119.950 -0.829 0.000 2.499 351 F HA 0.264 4.801 4.527 0.017 0.000 0.353 351 F C 0.817 176.280 175.800 -0.561 0.000 1.196 351 F CA -0.430 57.039 58.000 -0.885 0.000 1.244 351 F CB 0.389 38.382 39.000 -1.678 0.000 1.577 351 F HN 0.434 nan 8.300 nan 0.000 0.614 352 D N 2.928 123.232 120.400 -0.160 0.000 2.558 352 D HA 0.095 4.745 4.640 0.017 0.000 0.221 352 D C 1.393 177.728 176.300 0.059 0.000 1.143 352 D CA 0.083 54.059 54.000 -0.042 0.000 1.010 352 D CB 0.249 41.042 40.800 -0.012 0.000 1.068 352 D HN 0.436 nan 8.370 nan 0.000 0.511 353 R N 1.584 122.152 120.500 0.113 0.000 2.096 353 R HA -0.089 4.261 4.340 0.017 0.000 0.235 353 R C 2.122 178.546 176.300 0.208 0.000 1.127 353 R CA 1.396 57.654 56.100 0.263 0.000 0.968 353 R CB -0.089 30.411 30.300 0.333 0.000 0.861 353 R HN 0.350 nan 8.270 nan 0.000 0.440 354 A N 0.974 123.887 122.820 0.154 0.000 2.024 354 A HA -0.152 4.178 4.320 0.017 0.000 0.220 354 A C 1.749 179.372 177.584 0.065 0.000 1.164 354 A CA 1.327 53.430 52.037 0.111 0.000 0.643 354 A CB -0.164 18.891 19.000 0.092 0.000 0.806 354 A HN 0.228 nan 8.150 nan 0.000 0.451 355 R N -1.822 118.702 120.500 0.040 0.000 2.508 355 R HA 0.199 4.549 4.340 0.017 0.000 0.300 355 R C -0.470 175.840 176.300 0.016 0.000 0.970 355 R CA -0.092 56.005 56.100 -0.005 0.000 1.102 355 R CB 0.282 30.530 30.300 -0.087 0.000 1.246 355 R HN 0.391 nan 8.270 nan 0.000 0.539 356 K N 1.592 122.039 120.400 0.078 0.000 3.244 356 K HA -0.229 4.101 4.320 0.017 0.000 0.270 356 K C -0.783 175.886 176.600 0.114 0.000 1.016 356 K CA 0.952 57.308 56.287 0.115 0.000 0.754 356 K CB -1.060 31.486 32.500 0.077 0.000 1.326 356 K HN 0.436 nan 8.250 nan 0.000 0.465 357 R N -0.759 119.807 120.500 0.110 0.000 2.710 357 R HA 0.682 5.032 4.340 0.017 0.000 0.270 357 R C -1.078 175.290 176.300 0.114 0.000 1.021 357 R CA -1.137 55.043 56.100 0.133 0.000 0.889 357 R CB 1.347 31.693 30.300 0.077 0.000 1.243 357 R HN 0.052 nan 8.270 nan 0.000 0.464 358 I N 1.098 121.738 120.570 0.116 0.000 2.436 358 I HA 0.440 4.620 4.170 0.017 0.000 0.289 358 I C 0.043 176.092 176.117 -0.113 0.000 1.010 358 I CA -0.892 60.309 61.300 -0.164 0.000 1.098 358 I CB 2.319 40.149 38.000 -0.283 0.000 1.266 358 I HN 0.872 nan 8.210 nan 0.000 0.434 359 G N 5.417 113.905 108.800 -0.521 0.000 2.356 359 G HA2 0.676 4.646 3.960 0.017 0.000 0.322 359 G HA3 0.676 4.646 3.960 0.017 0.000 0.322 359 G C -1.256 173.123 174.900 -0.868 0.000 1.125 359 G CA -0.201 44.290 45.100 -1.015 0.000 0.885 359 G HN 0.311 nan 8.290 nan 0.000 0.467 360 F N 0.817 120.404 119.950 -0.605 0.000 2.495 360 F HA 0.722 5.258 4.527 0.016 0.000 0.327 360 F C 0.482 176.098 175.800 -0.306 0.000 1.103 360 F CA -0.505 57.256 58.000 -0.398 0.000 0.949 360 F CB 2.626 41.451 39.000 -0.292 0.000 1.142 360 F HN 0.687 nan 8.300 nan 0.000 0.457 361 A N 1.708 124.525 122.820 -0.005 0.000 2.556 361 A HA 0.748 5.078 4.320 0.017 0.000 0.294 361 A C -1.299 176.500 177.584 0.359 0.000 1.091 361 A CA -0.865 51.243 52.037 0.118 0.000 0.704 361 A CB 1.123 20.061 19.000 -0.103 0.000 1.300 361 A HN 0.448 nan 8.150 nan 0.000 0.406 362 V N 1.896 122.011 119.914 0.334 0.000 2.557 362 V HA 0.207 4.337 4.120 0.017 0.000 0.301 362 V C 1.226 177.419 176.094 0.166 0.000 1.026 362 V CA 0.667 63.103 62.300 0.227 0.000 1.137 362 V CB 0.691 32.552 31.823 0.063 0.000 0.917 362 V HN 0.947 nan 8.190 nan 0.000 0.484 363 S N 4.195 119.960 115.700 0.109 0.000 2.614 363 S HA 0.472 4.952 4.470 0.017 0.000 0.265 363 S C 1.339 175.962 174.600 0.038 0.000 1.303 363 S CA -0.049 58.210 58.200 0.099 0.000 1.000 363 S CB 1.462 64.710 63.200 0.080 0.000 0.935 363 S HN 0.972 nan 8.310 nan 0.000 0.551 364 A N 1.223 124.050 122.820 0.011 0.000 2.119 364 A HA 0.037 4.367 4.320 0.017 0.000 0.217 364 A C 1.590 179.231 177.584 0.094 0.000 1.153 364 A CA 0.960 53.011 52.037 0.024 0.000 0.692 364 A CB -1.175 17.802 19.000 -0.038 0.000 0.799 364 A HN 1.161 nan 8.150 nan 0.000 0.458 365 c N 1.119 119.753 118.600 0.058 0.000 2.687 365 c HA 0.505 5.085 4.570 0.017 0.000 0.490 365 c C 0.590 174.685 174.090 0.009 0.000 1.265 365 c CA -1.096 55.253 56.329 0.033 0.000 1.569 365 c CB -2.431 40.084 42.510 0.008 0.000 2.080 365 c HN 0.576 nan 8.230 nan 0.000 0.618 366 H N 0.161 119.154 119.070 -0.128 0.000 2.615 366 H HA 0.494 5.059 4.556 0.016 0.000 0.363 366 H C 0.039 175.207 175.328 -0.268 0.000 1.148 366 H CA -0.183 55.729 56.048 -0.227 0.000 1.401 366 H CB 0.966 30.574 29.762 -0.255 0.000 1.461 366 H HN 0.488 nan 8.280 nan 0.000 0.588 367 V N 0.832 120.545 119.914 -0.334 0.000 2.686 367 V HA 0.179 4.309 4.120 0.017 0.000 0.295 367 V C 0.283 176.085 176.094 -0.485 0.000 1.055 367 V CA -0.548 61.542 62.300 -0.350 0.000 1.050 367 V CB 0.578 32.232 31.823 -0.283 0.000 0.984 367 V HN 0.764 nan 8.190 nan 0.000 0.482 368 H N 3.214 122.080 119.070 -0.340 0.000 2.458 368 H HA 0.578 5.143 4.556 0.015 0.000 0.330 368 H C -0.854 174.286 175.328 -0.313 0.000 1.111 368 H CA -0.148 55.712 56.048 -0.314 0.000 1.245 368 H CB 1.872 31.462 29.762 -0.286 0.000 1.456 368 H HN 0.995 nan 8.280 nan 0.000 0.488 369 D N 1.396 121.764 120.400 -0.054 0.000 2.596 369 D HA 0.041 4.691 4.640 0.017 0.000 0.234 369 D C 0.224 176.522 176.300 -0.002 0.000 1.181 369 D CA -0.368 53.583 54.000 -0.082 0.000 0.856 369 D CB 2.264 43.009 40.800 -0.091 0.000 1.498 369 D HN 0.595 nan 8.370 nan 0.000 0.446 370 E N 1.282 121.436 120.200 -0.078 0.000 2.447 370 E HA 0.052 4.412 4.350 0.017 0.000 0.195 370 E C 0.505 176.769 176.600 -0.560 0.000 1.028 370 E CA 0.315 56.498 56.400 -0.362 0.000 0.876 370 E CB 0.368 29.744 29.700 -0.541 0.000 0.885 370 E HN 0.417 nan 8.360 nan 0.000 0.500 371 F N -0.861 119.112 119.950 0.037 0.000 2.880 371 F HA 0.347 4.880 4.527 0.010 0.000 0.346 371 F C 0.473 176.293 175.800 0.033 0.000 1.054 371 F CA -0.366 57.656 58.000 0.037 0.000 1.151 371 F CB 0.991 40.013 39.000 0.037 0.000 1.066 371 F HN -0.326 nan 8.300 nan 0.000 0.566 372 R N -0.385 120.214 120.500 0.165 0.000 2.740 372 R HA 0.665 5.014 4.340 0.017 0.000 0.273 372 R C -1.179 175.145 176.300 0.039 0.000 0.998 372 R CA -0.667 55.494 56.100 0.102 0.000 0.900 372 R CB 2.306 32.664 30.300 0.096 0.000 1.223 372 R HN -0.102 nan 8.270 nan 0.000 0.466 373 T N -0.939 113.633 114.554 0.031 0.000 2.912 373 T HA 0.596 4.956 4.350 0.017 0.000 0.299 373 T C -0.262 174.443 174.700 0.009 0.000 1.052 373 T CA -0.982 61.119 62.100 0.001 0.000 0.996 373 T CB 1.909 70.785 68.868 0.015 0.000 1.070 373 T HN 0.683 nan 8.240 nan 0.000 0.465 374 A N 1.690 124.494 122.820 -0.026 0.000 2.531 374 A HA 0.622 4.952 4.320 0.017 0.000 0.236 374 A C 0.552 178.177 177.584 0.069 0.000 1.062 374 A CA 0.051 52.084 52.037 -0.007 0.000 0.760 374 A CB -0.588 18.292 19.000 -0.200 0.000 0.995 374 A HN 1.685 nan 8.150 nan 0.000 0.501 375 A N 1.581 124.517 122.820 0.194 0.000 2.594 375 A HA 0.632 4.962 4.320 0.017 0.000 0.295 375 A C -1.094 176.628 177.584 0.229 0.000 1.071 375 A CA -0.433 51.711 52.037 0.178 0.000 0.685 375 A CB 1.475 20.529 19.000 0.089 0.000 1.285 375 A HN 1.345 nan 8.150 nan 0.000 0.405 376 V N 1.842 121.873 119.914 0.195 0.000 2.350 376 V HA 0.499 4.629 4.120 0.017 0.000 0.285 376 V C -0.393 175.703 176.094 0.003 0.000 1.014 376 V CA -0.220 62.140 62.300 0.101 0.000 0.831 376 V CB 0.923 32.866 31.823 0.200 0.000 1.000 376 V HN 0.913 nan 8.190 nan 0.000 0.433 377 E N 2.603 122.706 120.200 -0.161 0.000 2.248 377 E HA 0.811 5.171 4.350 0.017 0.000 0.267 377 E C 0.066 176.426 176.600 -0.399 0.000 0.877 377 E CA -0.479 55.829 56.400 -0.154 0.000 0.759 377 E CB 2.692 32.431 29.700 0.066 0.000 1.182 377 E HN 0.845 nan 8.360 nan 0.000 0.418 378 G N 2.036 110.464 108.800 -0.621 0.000 2.606 378 G HA2 0.542 4.512 3.960 0.017 0.000 0.300 378 G HA3 0.542 4.512 3.960 0.017 0.000 0.300 378 G C -2.815 171.897 174.900 -0.313 0.000 1.360 378 G CA -0.855 43.769 45.100 -0.794 0.000 0.783 378 G HN 0.381 nan 8.290 nan 0.000 0.484 379 P HA 0.718 nan 4.420 nan 0.000 0.282 379 P C -1.552 175.608 177.300 -0.233 0.000 1.259 379 P CA -0.480 62.537 63.100 -0.138 0.000 0.826 379 P CB 1.495 33.291 31.700 0.159 0.000 1.064 380 F N -0.695 119.241 119.950 -0.023 0.000 2.538 380 F HA 0.339 4.876 4.527 0.017 0.000 0.325 380 F C 0.217 176.048 175.800 0.051 0.000 1.066 380 F CA -0.839 57.183 58.000 0.037 0.000 0.946 380 F CB 1.797 40.868 39.000 0.117 0.000 1.199 380 F HN 0.002 nan 8.300 nan 0.000 0.473 381 V N 0.534 120.559 119.914 0.184 0.000 2.509 381 V HA 0.668 4.797 4.120 0.017 0.000 0.284 381 V C -0.361 175.805 176.094 0.119 0.000 1.047 381 V CA -0.464 61.910 62.300 0.123 0.000 0.952 381 V CB 1.025 32.892 31.823 0.073 0.000 0.988 381 V HN 0.797 nan 8.190 nan 0.000 0.469 382 T N 5.358 119.963 114.554 0.084 0.000 3.143 382 T HA 0.507 4.867 4.350 0.017 0.000 0.312 382 T C -0.439 174.282 174.700 0.035 0.000 0.986 382 T CA -0.484 61.641 62.100 0.041 0.000 1.024 382 T CB 1.022 69.907 68.868 0.028 0.000 1.030 382 T HN 0.500 nan 8.240 nan 0.000 0.448 383 L N 2.537 123.772 121.223 0.020 0.000 2.436 383 L HA 0.354 4.704 4.340 0.017 0.000 0.265 383 L C 0.518 177.398 176.870 0.017 0.000 1.168 383 L CA -0.448 54.404 54.840 0.020 0.000 0.815 383 L CB 0.192 42.259 42.059 0.013 0.000 1.109 383 L HN 0.722 nan 8.230 nan 0.000 0.462 384 D N 1.331 121.743 120.400 0.020 0.000 2.811 384 D HA -0.239 4.411 4.640 0.017 0.000 0.231 384 D C 1.284 177.598 176.300 0.023 0.000 1.157 384 D CA 0.827 54.838 54.000 0.018 0.000 0.716 384 D CB -0.545 40.261 40.800 0.010 0.000 1.077 384 D HN 0.652 nan 8.370 nan 0.000 0.428 385 M N -0.406 119.212 119.600 0.031 0.000 2.192 385 M HA -0.244 4.245 4.480 0.017 0.000 0.259 385 M C 2.094 178.419 176.300 0.043 0.000 1.071 385 M CA 1.748 57.071 55.300 0.038 0.000 1.082 385 M CB -0.212 32.416 32.600 0.046 0.000 1.373 385 M HN -0.014 nan 8.290 nan 0.000 0.408 386 E N 0.758 120.980 120.200 0.038 0.000 2.130 386 E HA -0.200 4.160 4.350 0.017 0.000 0.196 386 E C 1.324 177.943 176.600 0.032 0.000 0.998 386 E CA 1.295 57.716 56.400 0.035 0.000 0.806 386 E CB -0.070 29.646 29.700 0.026 0.000 0.738 386 E HN 0.410 nan 8.360 nan 0.000 0.459 387 D N -1.164 119.252 120.400 0.026 0.000 2.371 387 D HA -0.074 4.576 4.640 0.017 0.000 0.221 387 D C 1.203 177.523 176.300 0.033 0.000 0.986 387 D CA 0.436 54.448 54.000 0.020 0.000 0.899 387 D CB -0.072 40.733 40.800 0.009 0.000 0.902 387 D HN 0.305 nan 8.370 nan 0.000 0.530 388 c N 0.559 119.189 118.600 0.050 0.000 2.495 388 c HA 0.195 4.775 4.570 0.017 0.000 0.275 388 c C 1.684 175.837 174.090 0.106 0.000 1.392 388 c CA -0.384 55.987 56.329 0.071 0.000 1.766 388 c CB -0.817 41.742 42.510 0.082 0.000 1.933 388 c HN 0.224 nan 8.230 nan 0.000 0.519 389 G N -0.400 108.461 108.800 0.102 0.000 2.380 389 G HA2 0.268 4.238 3.960 0.017 0.000 0.242 389 G HA3 0.268 4.238 3.960 0.017 0.000 0.242 389 G C -0.773 174.225 174.900 0.163 0.000 1.298 389 G CA 0.157 45.336 45.100 0.132 0.000 0.878 389 G HN 0.463 nan 8.290 nan 0.000 0.542 390 Y N 4.000 124.355 120.300 0.093 0.000 2.316 390 Y HA 0.220 4.780 4.550 0.016 0.000 0.331 390 Y C 0.882 176.833 175.900 0.085 0.000 1.083 390 Y CA -0.410 57.752 58.100 0.105 0.000 1.206 390 Y CB 0.271 38.839 38.460 0.180 0.000 1.195 390 Y HN 0.787 nan 8.280 nan 0.000 0.497 391 N N 0.000 118.355 118.700 -0.575 0.000 1.763 391 N HA 0.000 4.750 4.740 0.017 0.000 0.220 391 N CA 0.000 52.823 53.050 -0.378 0.000 0.885 391 N CB 0.000 38.256 38.487 -0.384 0.000 1.341 391 N HN 0.000 nan 8.380 nan 0.000 0.667