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_B 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 GFPLXXXXXX ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVXXXXXXXD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.537 174.600 -0.105 0.000 1.055 4 S CA 0.000 58.069 58.200 -0.218 0.000 1.107 4 S CB 0.000 62.942 63.200 -0.429 0.000 0.593 5 F N 2.270 122.254 119.950 0.057 0.000 2.698 5 F HA 0.402 4.930 4.527 0.001 0.000 0.295 5 F C 2.146 177.983 175.800 0.062 0.000 1.124 5 F CA 0.536 58.581 58.000 0.075 0.000 1.426 5 F CB -0.768 38.294 39.000 0.103 0.000 1.120 5 F HN 0.254 nan 8.300 nan 0.000 0.583 6 V N 1.031 121.036 119.914 0.152 0.000 2.380 6 V HA -0.313 3.808 4.120 0.001 0.000 0.251 6 V C 1.842 177.998 176.094 0.102 0.000 1.063 6 V CA 2.257 64.617 62.300 0.099 0.000 1.055 6 V CB -0.314 31.535 31.823 0.044 0.000 0.657 6 V HN 0.296 nan 8.190 nan 0.000 0.455 7 E N -0.351 119.917 120.200 0.114 0.000 2.331 7 E HA -0.209 4.142 4.350 0.001 0.000 0.199 7 E C 1.883 178.580 176.600 0.161 0.000 1.008 7 E CA 1.614 58.094 56.400 0.134 0.000 0.843 7 E CB -0.237 29.544 29.700 0.134 0.000 0.761 7 E HN 0.621 nan 8.360 nan 0.000 0.507 8 M N -0.083 119.617 119.600 0.167 0.000 2.382 8 M HA 0.098 4.579 4.480 0.001 0.000 0.247 8 M C 0.055 176.416 176.300 0.101 0.000 1.104 8 M CA -0.138 55.253 55.300 0.151 0.000 1.030 8 M CB 0.998 33.698 32.600 0.166 0.000 1.424 8 M HN -0.141 nan 8.290 nan 0.000 0.486 9 V N 2.078 122.044 119.914 0.086 0.000 2.740 9 V HA -0.087 4.033 4.120 0.001 0.000 0.303 9 V C 0.672 176.769 176.094 0.005 0.000 1.054 9 V CA 0.841 63.165 62.300 0.041 0.000 1.106 9 V CB 0.736 32.582 31.823 0.037 0.000 0.957 9 V HN 0.551 nan 8.190 nan 0.000 0.486 10 D N 2.791 123.183 120.400 -0.014 0.000 2.911 10 D HA -0.188 4.452 4.640 0.001 0.000 0.227 10 D C 0.909 177.178 176.300 -0.052 0.000 1.164 10 D CA 1.196 55.176 54.000 -0.032 0.000 0.782 10 D CB -0.754 40.022 40.800 -0.040 0.000 1.094 10 D HN 0.870 nan 8.370 nan 0.000 0.425 11 N N -0.114 118.572 118.700 -0.024 0.000 2.322 11 N HA 0.046 4.787 4.740 0.001 0.000 0.194 11 N C 0.329 175.842 175.510 0.006 0.000 1.126 11 N CA 0.062 53.104 53.050 -0.013 0.000 0.845 11 N CB 0.037 38.572 38.487 0.080 0.000 0.976 11 N HN 0.364 nan 8.380 nan 0.000 0.475 12 L N 0.276 121.490 121.223 -0.016 0.000 2.334 12 L HA 0.581 4.921 4.340 0.001 0.000 0.273 12 L C 0.208 177.018 176.870 -0.100 0.000 1.013 12 L CA -0.841 53.979 54.840 -0.034 0.000 0.816 12 L CB 1.658 43.728 42.059 0.019 0.000 1.278 12 L HN -0.035 nan 8.230 nan 0.000 0.431 13 R N 0.829 121.121 120.500 -0.346 0.000 2.817 13 R HA 0.864 5.204 4.340 0.001 0.000 0.268 13 R C -0.722 175.059 176.300 -0.866 0.000 1.027 13 R CA -0.865 54.939 56.100 -0.494 0.000 0.928 13 R CB 2.171 32.217 30.300 -0.424 0.000 1.228 13 R HN 0.825 nan 8.270 nan 0.000 0.469 14 G N 0.393 108.869 108.800 -0.539 0.000 2.356 14 G HA2 0.330 4.291 3.960 0.001 0.000 0.294 14 G HA3 0.330 4.291 3.960 0.001 0.000 0.294 14 G C -1.712 173.100 174.900 -0.147 0.000 1.423 14 G CA -0.786 44.093 45.100 -0.369 0.000 0.806 14 G HN 0.244 nan 8.290 nan 0.000 0.527 15 K N 0.033 120.396 120.400 -0.061 0.000 2.267 15 K HA 0.661 4.982 4.320 0.001 0.000 0.246 15 K C 0.144 176.683 176.600 -0.103 0.000 0.954 15 K CA -0.685 55.571 56.287 -0.052 0.000 0.824 15 K CB 2.122 34.626 32.500 0.007 0.000 1.167 15 K HN 0.579 nan 8.250 nan 0.000 0.431 16 S N 0.414 116.073 115.700 -0.068 0.000 2.537 16 S HA 0.213 4.684 4.470 0.001 0.000 0.286 16 S C 1.129 175.720 174.600 -0.016 0.000 1.299 16 S CA 1.153 59.327 58.200 -0.043 0.000 1.067 16 S CB -0.362 62.846 63.200 0.013 0.000 0.864 16 S HN 0.878 nan 8.310 nan 0.000 0.494 17 G N 3.844 112.642 108.800 -0.003 0.000 2.179 17 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 17 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 17 G C 0.377 175.296 174.900 0.033 0.000 0.977 17 G CA 0.618 45.733 45.100 0.025 0.000 0.641 17 G HN 0.746 nan 8.290 nan 0.000 0.533 18 Q N -0.385 119.431 119.800 0.027 0.000 2.118 18 Q HA 0.479 4.820 4.340 0.001 0.000 0.219 18 Q C 0.878 176.996 176.000 0.197 0.000 0.794 18 Q CA 0.260 56.136 55.803 0.121 0.000 1.035 18 Q CB 1.612 30.420 28.738 0.117 0.000 1.177 18 Q HN 1.684 nan 8.270 nan 0.000 0.478 19 G N 0.702 109.519 108.800 0.030 0.000 2.662 19 G HA2 -0.207 3.754 3.960 0.001 0.000 0.686 19 G HA3 -0.207 3.754 3.960 0.001 0.000 0.686 19 G C -1.491 173.330 174.900 -0.131 0.000 1.271 19 G CA -0.998 44.096 45.100 -0.009 0.000 0.816 19 G HN 0.112 nan 8.290 nan 0.000 0.608 20 Y N -0.039 120.218 120.300 -0.073 0.000 2.409 20 Y HA 0.719 5.269 4.550 0.001 0.000 0.343 20 Y C 0.463 176.299 175.900 -0.107 0.000 0.973 20 Y CA -0.530 57.491 58.100 -0.132 0.000 1.064 20 Y CB 2.117 40.502 38.460 -0.124 0.000 1.207 20 Y HN 0.857 nan 8.280 nan 0.000 0.452 21 Y N 0.091 120.435 120.300 0.072 0.000 2.576 21 Y HA 0.857 5.408 4.550 0.001 0.000 0.346 21 Y C -1.645 174.281 175.900 0.043 0.000 1.018 21 Y CA -1.787 56.317 58.100 0.007 0.000 1.050 21 Y CB 0.993 39.484 38.460 0.052 0.000 1.280 21 Y HN 0.450 nan 8.280 nan 0.000 0.474 22 V N 1.238 121.297 119.914 0.242 0.000 2.914 22 V HA 0.465 4.586 4.120 0.001 0.000 0.314 22 V C -0.901 175.309 176.094 0.194 0.000 1.084 22 V CA -0.864 61.537 62.300 0.168 0.000 0.963 22 V CB 1.901 33.750 31.823 0.043 0.000 1.025 22 V HN 1.000 nan 8.190 nan 0.000 0.432 23 E N 5.006 125.321 120.200 0.192 0.000 2.313 23 E HA 0.588 4.938 4.350 0.001 0.000 0.276 23 E C -0.874 175.773 176.600 0.078 0.000 1.031 23 E CA -0.380 56.114 56.400 0.158 0.000 0.857 23 E CB 1.083 30.902 29.700 0.198 0.000 1.040 23 E HN 0.698 nan 8.360 nan 0.000 0.408 24 M N 1.991 121.623 119.600 0.052 0.000 2.618 24 M HA 0.353 4.834 4.480 0.001 0.000 0.281 24 M C -0.818 175.502 176.300 0.032 0.000 1.267 24 M CA -1.048 54.261 55.300 0.015 0.000 0.845 24 M CB 2.438 35.016 32.600 -0.036 0.000 1.732 24 M HN 0.568 nan 8.290 nan 0.000 0.461 25 T N -0.376 114.195 114.554 0.029 0.000 2.863 25 T HA 0.812 5.162 4.350 0.001 0.000 0.285 25 T C -0.622 174.108 174.700 0.049 0.000 1.009 25 T CA -0.806 61.316 62.100 0.036 0.000 0.989 25 T CB 1.618 70.504 68.868 0.030 0.000 1.004 25 T HN 0.740 nan 8.240 nan 0.000 0.455 26 V N -0.714 119.217 119.914 0.028 0.000 2.823 26 V HA 0.988 5.108 4.120 0.001 0.000 0.312 26 V C 0.468 176.604 176.094 0.070 0.000 1.072 26 V CA 0.162 62.466 62.300 0.007 0.000 0.937 26 V CB 0.625 32.323 31.823 -0.207 0.000 1.013 26 V HN 2.017 nan 8.190 nan 0.000 0.430 27 G N 3.194 112.066 108.800 0.121 0.000 2.829 27 G HA2 0.062 4.023 3.960 0.001 0.000 0.628 27 G HA3 0.062 4.023 3.960 0.001 0.000 0.628 27 G C -0.359 174.615 174.900 0.123 0.000 1.412 27 G CA -0.261 44.950 45.100 0.185 0.000 0.864 27 G HN 1.889 nan 8.290 nan 0.000 0.544 28 S N 2.436 118.205 115.700 0.115 0.000 2.605 28 S HA 0.711 5.181 4.470 0.001 0.000 0.308 28 S C -2.152 172.488 174.600 0.066 0.000 1.113 28 S CA -0.729 57.517 58.200 0.078 0.000 1.049 28 S CB 2.612 65.853 63.200 0.069 0.000 1.001 28 S HN 0.829 nan 8.310 nan 0.000 0.480 29 P HA 0.244 nan 4.420 nan 0.000 0.272 29 P C -2.870 174.461 177.300 0.051 0.000 1.223 29 P CA -1.492 61.633 63.100 0.042 0.000 0.784 29 P CB -0.818 30.898 31.700 0.027 0.000 0.923 30 P HA -0.001 nan 4.420 nan 0.000 0.260 30 P C -0.512 176.815 177.300 0.044 0.000 1.172 30 P CA 0.826 63.954 63.100 0.047 0.000 0.760 30 P CB -0.002 31.716 31.700 0.032 0.000 0.773 31 Q N 1.680 121.515 119.800 0.058 0.000 2.347 31 Q HA 0.305 4.646 4.340 0.001 0.000 0.262 31 Q C -0.144 175.878 176.000 0.036 0.000 0.980 31 Q CA -0.550 55.281 55.803 0.048 0.000 0.867 31 Q CB 0.823 29.610 28.738 0.080 0.000 1.242 31 Q HN 0.328 nan 8.270 nan 0.000 0.453 32 T N 3.923 118.493 114.554 0.027 0.000 2.901 32 T HA 0.381 4.732 4.350 0.001 0.000 0.301 32 T C -0.165 174.556 174.700 0.034 0.000 1.012 32 T CA 0.077 62.196 62.100 0.031 0.000 1.135 32 T CB 0.143 69.030 68.868 0.031 0.000 0.936 32 T HN 0.345 nan 8.240 nan 0.000 0.539 33 L N 3.136 124.386 121.223 0.046 0.000 2.472 33 L HA 0.459 4.799 4.340 0.001 0.000 0.260 33 L C -0.402 176.508 176.870 0.067 0.000 0.963 33 L CA -1.358 53.513 54.840 0.052 0.000 0.829 33 L CB 1.957 44.053 42.059 0.060 0.000 1.348 33 L HN 0.425 nan 8.230 nan 0.000 0.408 34 N N 2.861 121.585 118.700 0.041 0.000 2.529 34 N HA 0.511 5.252 4.740 0.001 0.000 0.278 34 N C -0.891 174.684 175.510 0.108 0.000 1.146 34 N CA -0.173 52.898 53.050 0.036 0.000 0.980 34 N CB 1.550 39.880 38.487 -0.262 0.000 1.124 34 N HN 0.333 nan 8.380 nan 0.000 0.458 35 I N 2.171 122.822 120.570 0.135 0.000 2.500 35 I HA 0.221 4.392 4.170 0.001 0.000 0.286 35 I C 0.075 176.186 176.117 -0.011 0.000 1.063 35 I CA -0.676 60.674 61.300 0.083 0.000 1.062 35 I CB 1.536 39.581 38.000 0.074 0.000 1.223 35 I HN 0.331 nan 8.210 nan 0.000 0.435 36 L N 6.591 127.658 121.223 -0.260 0.000 2.499 36 L HA 0.145 4.485 4.340 0.001 0.000 0.273 36 L C -0.254 176.471 176.870 -0.242 0.000 1.195 36 L CA 0.184 54.765 54.840 -0.433 0.000 0.882 36 L CB 0.762 42.214 42.059 -1.011 0.000 1.133 36 L HN 0.345 nan 8.230 nan 0.000 0.483 37 V N 4.889 124.701 119.914 -0.171 0.000 2.385 37 V HA 0.220 4.340 4.120 0.001 0.000 0.269 37 V C -0.402 175.591 176.094 -0.169 0.000 1.043 37 V CA -0.206 61.986 62.300 -0.181 0.000 0.906 37 V CB 1.223 32.950 31.823 -0.160 0.000 0.995 37 V HN 0.708 nan 8.190 nan 0.000 0.467 38 D N 3.160 123.460 120.400 -0.167 0.000 2.421 38 D HA 0.225 4.866 4.640 0.001 0.000 0.254 38 D C 1.003 177.263 176.300 -0.066 0.000 1.238 38 D CA -0.218 53.726 54.000 -0.094 0.000 0.919 38 D CB 1.800 42.571 40.800 -0.049 0.000 1.152 38 D HN 0.568 nan 8.370 nan 0.000 0.552 39 T N -0.143 114.377 114.554 -0.056 0.000 3.148 39 T HA 0.164 4.515 4.350 0.001 0.000 0.253 39 T C 1.465 176.305 174.700 0.233 0.000 1.134 39 T CA 0.267 62.389 62.100 0.037 0.000 1.051 39 T CB 0.195 68.978 68.868 -0.140 0.000 0.959 39 T HN 0.292 nan 8.240 nan 0.000 0.525 40 G N 0.791 109.695 108.800 0.172 0.000 3.189 40 G HA2 0.457 4.418 3.960 0.001 0.000 0.225 40 G HA3 0.457 4.418 3.960 0.001 0.000 0.225 40 G C 0.245 175.287 174.900 0.236 0.000 1.159 40 G CA 0.122 45.369 45.100 0.244 0.000 0.763 40 G HN 0.816 nan 8.290 nan 0.000 0.549 41 S N -2.066 113.719 115.700 0.141 0.000 2.636 41 S HA 0.583 5.054 4.470 0.001 0.000 0.268 41 S C -0.230 174.404 174.600 0.057 0.000 1.159 41 S CA -0.148 58.109 58.200 0.096 0.000 0.815 41 S CB 1.493 64.842 63.200 0.249 0.000 1.130 41 S HN 0.013 nan 8.310 nan 0.000 0.471 42 S N 0.354 116.084 115.700 0.051 0.000 2.937 42 S HA 0.381 4.852 4.470 0.001 0.000 0.252 42 S C -0.464 174.217 174.600 0.135 0.000 1.022 42 S CA -0.589 57.650 58.200 0.065 0.000 1.079 42 S CB -0.306 62.906 63.200 0.020 0.000 1.035 42 S HN 0.622 nan 8.310 nan 0.000 0.594 43 N N 1.590 120.406 118.700 0.193 0.000 2.421 43 N HA 0.351 5.091 4.740 0.001 0.000 0.285 43 N C -1.509 174.211 175.510 0.350 0.000 1.027 43 N CA -0.295 52.922 53.050 0.277 0.000 0.918 43 N CB 1.442 40.141 38.487 0.354 0.000 1.152 43 N HN 0.316 nan 8.380 nan 0.000 0.485 44 F N 2.234 122.262 119.950 0.130 0.000 2.390 44 F HA 0.487 5.015 4.527 0.001 0.000 0.361 44 F C -0.275 175.532 175.800 0.011 0.000 1.124 44 F CA -0.603 57.431 58.000 0.058 0.000 1.149 44 F CB 0.416 39.452 39.000 0.060 0.000 1.160 44 F HN 0.411 nan 8.300 nan 0.000 0.501 45 A N 5.583 128.284 122.820 -0.198 0.000 2.498 45 A HA 0.790 5.111 4.320 0.001 0.000 0.298 45 A C -1.410 175.921 177.584 -0.421 0.000 1.075 45 A CA -0.541 51.191 52.037 -0.508 0.000 0.714 45 A CB 1.856 20.367 19.000 -0.816 0.000 1.299 45 A HN 0.956 nan 8.150 nan 0.000 0.407 46 V N -0.892 118.790 119.914 -0.387 0.000 2.808 46 V HA 0.853 4.974 4.120 0.001 0.000 0.308 46 V C 0.378 176.499 176.094 0.045 0.000 1.099 46 V CA -0.293 61.943 62.300 -0.106 0.000 0.920 46 V CB 1.052 32.761 31.823 -0.191 0.000 1.014 46 V HN 1.916 nan 8.190 nan 0.000 0.425 47 G N 2.299 111.258 108.800 0.265 0.000 2.109 47 G HA2 0.429 4.390 3.960 0.001 0.000 0.249 47 G HA3 0.429 4.390 3.960 0.001 0.000 0.249 47 G C 0.655 175.638 174.900 0.137 0.000 1.126 47 G CA 0.359 45.571 45.100 0.186 0.000 0.923 47 G HN 2.050 nan 8.290 nan 0.000 0.439 48 A N 1.773 124.616 122.820 0.037 0.000 2.609 48 A HA 0.802 5.123 4.320 0.001 0.000 0.286 48 A C 0.810 178.255 177.584 -0.231 0.000 1.138 48 A CA 0.874 52.933 52.037 0.038 0.000 0.960 48 A CB 0.190 19.200 19.000 0.017 0.000 1.208 48 A HN 2.011 nan 8.150 nan 0.000 0.541 49 A N -0.304 122.185 122.820 -0.553 0.000 2.610 49 A HA 0.729 5.050 4.320 0.001 0.000 0.291 49 A C -3.339 173.707 177.584 -0.897 0.000 1.086 49 A CA -1.248 50.296 52.037 -0.821 0.000 0.677 49 A CB 0.335 19.138 19.000 -0.328 0.000 1.278 49 A HN -0.005 nan 8.150 nan 0.000 0.414 50 P HA 0.318 nan 4.420 nan 0.000 0.268 50 P C -0.895 176.307 177.300 -0.163 0.000 1.205 50 P CA 0.529 63.421 63.100 -0.347 0.000 0.771 50 P CB 0.264 31.868 31.700 -0.160 0.000 0.858 51 H N 3.429 122.371 119.070 -0.214 0.000 2.930 51 H HA 0.222 4.778 4.556 0.001 0.000 0.371 51 H C -1.926 173.291 175.328 -0.185 0.000 1.169 51 H CA -1.974 53.956 56.048 -0.197 0.000 1.157 51 H CB 2.219 31.844 29.762 -0.228 0.000 1.789 51 H HN 0.176 nan 8.280 nan 0.000 0.547 52 P HA -0.104 nan 4.420 nan 0.000 0.217 52 P C 1.050 178.394 177.300 0.073 0.000 1.148 52 P CA 1.328 64.266 63.100 -0.269 0.000 0.828 52 P CB -0.024 31.351 31.700 -0.542 0.000 0.783 53 F N -1.508 118.559 119.950 0.195 0.000 2.797 53 F HA 0.160 4.688 4.527 0.001 0.000 0.302 53 F C 1.046 176.675 175.800 -0.285 0.000 1.130 53 F CA -0.593 57.408 58.000 0.001 0.000 1.387 53 F CB 0.087 39.123 39.000 0.061 0.000 1.107 53 F HN -0.215 nan 8.300 nan 0.000 0.577 54 L N 0.347 121.509 121.223 -0.103 0.000 2.265 54 L HA 0.225 4.566 4.340 0.001 0.000 0.289 54 L C 0.786 177.593 176.870 -0.106 0.000 1.033 54 L CA -0.381 54.298 54.840 -0.268 0.000 0.814 54 L CB 0.966 42.849 42.059 -0.292 0.000 1.203 54 L HN 0.192 nan 8.230 nan 0.000 0.423 55 H N 2.936 121.968 119.070 -0.064 0.000 2.524 55 H HA 0.018 4.574 4.556 0.001 0.000 0.282 55 H C 0.320 175.625 175.328 -0.039 0.000 1.016 55 H CA 0.258 56.280 56.048 -0.042 0.000 1.270 55 H CB 0.158 29.884 29.762 -0.060 0.000 1.394 55 H HN 0.517 nan 8.280 nan 0.000 0.568 56 R N -0.942 119.591 120.500 0.055 0.000 2.780 56 R HA 0.305 4.645 4.340 0.001 0.000 0.280 56 R C -2.046 174.281 176.300 0.046 0.000 1.016 56 R CA -1.109 54.977 56.100 -0.023 0.000 0.854 56 R CB 1.226 31.497 30.300 -0.048 0.000 1.293 56 R HN 0.120 nan 8.270 nan 0.000 0.483 57 Y N -2.527 117.759 120.300 -0.024 0.000 2.677 57 Y HA 0.472 5.022 4.550 0.001 0.000 0.334 57 Y C -1.723 174.219 175.900 0.069 0.000 1.196 57 Y CA -1.626 56.472 58.100 -0.004 0.000 1.059 57 Y CB 0.462 38.897 38.460 -0.043 0.000 1.315 57 Y HN 0.606 nan 8.280 nan 0.000 0.455 58 Y N 3.380 123.761 120.300 0.136 0.000 2.569 58 Y HA 0.266 4.817 4.550 0.001 0.000 0.332 58 Y C -0.441 175.512 175.900 0.089 0.000 1.120 58 Y CA -0.518 57.608 58.100 0.043 0.000 1.416 58 Y CB 0.691 39.154 38.460 0.006 0.000 1.210 58 Y HN 0.659 nan 8.280 nan 0.000 0.528 59 Q N 7.617 127.362 119.800 -0.091 0.000 2.466 59 Q HA 0.263 4.604 4.340 0.001 0.000 0.242 59 Q C 0.862 176.580 176.000 -0.470 0.000 1.046 59 Q CA -0.501 55.174 55.803 -0.213 0.000 0.841 59 Q CB 1.186 29.844 28.738 -0.133 0.000 1.193 59 Q HN 0.815 nan 8.270 nan 0.000 0.508 60 R N 1.231 121.263 120.500 -0.781 0.000 2.081 60 R HA -0.204 4.137 4.340 0.001 0.000 0.235 60 R C 2.235 178.224 176.300 -0.518 0.000 1.131 60 R CA 1.588 57.091 56.100 -0.994 0.000 0.960 60 R CB 0.051 29.486 30.300 -1.441 0.000 0.856 60 R HN 0.593 nan 8.270 nan 0.000 0.436 61 Q N 1.306 120.905 119.800 -0.335 0.000 2.234 61 Q HA -0.163 4.177 4.340 0.001 0.000 0.206 61 Q C 1.665 177.609 176.000 -0.093 0.000 0.980 61 Q CA 1.582 57.289 55.803 -0.159 0.000 0.869 61 Q CB -0.360 28.312 28.738 -0.109 0.000 0.912 61 Q HN 0.439 nan 8.270 nan 0.000 0.436 62 L N 1.368 122.529 121.223 -0.104 0.000 2.599 62 L HA 0.150 4.490 4.340 0.001 0.000 0.230 62 L C 1.008 177.872 176.870 -0.010 0.000 1.141 62 L CA 0.141 54.952 54.840 -0.049 0.000 0.877 62 L CB 0.096 42.124 42.059 -0.050 0.000 1.009 62 L HN 0.062 nan 8.230 nan 0.000 0.447 63 S N -0.947 114.751 115.700 -0.003 0.000 2.456 63 S HA 0.159 4.629 4.470 0.001 0.000 0.316 63 S C 1.143 175.805 174.600 0.104 0.000 1.089 63 S CA -0.297 57.949 58.200 0.076 0.000 1.101 63 S CB 1.593 64.888 63.200 0.159 0.000 0.995 63 S HN 0.243 nan 8.310 nan 0.000 0.468 64 S N 3.475 119.229 115.700 0.089 0.000 2.419 64 S HA -0.110 4.361 4.470 0.001 0.000 0.233 64 S C 1.387 176.049 174.600 0.103 0.000 1.016 64 S CA 1.630 59.879 58.200 0.082 0.000 0.974 64 S CB -0.823 62.412 63.200 0.058 0.000 0.786 64 S HN 0.912 nan 8.310 nan 0.000 0.492 65 T N -2.171 112.462 114.554 0.131 0.000 3.069 65 T HA 0.245 4.596 4.350 0.001 0.000 0.252 65 T C 0.278 175.080 174.700 0.169 0.000 1.053 65 T CA -0.557 61.618 62.100 0.125 0.000 0.964 65 T CB -0.612 68.322 68.868 0.110 0.000 1.005 65 T HN 0.454 nan 8.240 nan 0.000 0.532 66 Y N 3.160 123.510 120.300 0.082 0.000 2.497 66 Y HA 0.384 4.935 4.550 0.001 0.000 0.334 66 Y C 0.137 176.073 175.900 0.059 0.000 1.199 66 Y CA -0.790 57.364 58.100 0.090 0.000 1.425 66 Y CB 0.443 38.941 38.460 0.062 0.000 1.291 66 Y HN 0.042 nan 8.280 nan 0.000 0.562 67 R N 4.807 124.891 120.500 -0.694 0.000 2.507 67 R HA 0.145 4.486 4.340 0.001 0.000 0.298 67 R C -1.435 174.329 176.300 -0.893 0.000 1.087 67 R CA -0.987 54.749 56.100 -0.607 0.000 0.917 67 R CB 0.957 31.104 30.300 -0.256 0.000 1.173 67 R HN 0.661 nan 8.270 nan 0.000 0.472 68 D N 2.482 122.371 120.400 -0.852 0.000 2.472 68 D HA -0.025 4.616 4.640 0.001 0.000 0.237 68 D C 0.552 176.744 176.300 -0.179 0.000 1.141 68 D CA 0.307 54.075 54.000 -0.387 0.000 0.875 68 D CB 1.088 41.873 40.800 -0.024 0.000 1.192 68 D HN 0.509 nan 8.370 nan 0.000 0.450 69 L N 3.704 124.883 121.223 -0.073 0.000 2.640 69 L HA 0.103 4.444 4.340 0.001 0.000 0.230 69 L C 1.258 178.130 176.870 0.004 0.000 1.123 69 L CA -0.087 54.736 54.840 -0.030 0.000 0.900 69 L CB -0.058 41.998 42.059 -0.004 0.000 1.146 69 L HN 0.573 nan 8.230 nan 0.000 0.484 70 R N -0.660 119.851 120.500 0.019 0.000 3.913 70 R HA -0.233 4.107 4.340 0.001 0.000 0.308 70 R C -0.412 175.912 176.300 0.041 0.000 1.225 70 R CA 1.051 57.172 56.100 0.035 0.000 0.869 70 R CB -2.391 27.924 30.300 0.026 0.000 1.266 70 R HN 0.331 nan 8.270 nan 0.000 0.534 71 K N 1.016 121.445 120.400 0.048 0.000 2.164 71 K HA 0.487 4.808 4.320 0.001 0.000 0.258 71 K C 0.672 177.316 176.600 0.074 0.000 0.951 71 K CA -0.041 56.278 56.287 0.053 0.000 0.844 71 K CB 1.960 34.490 32.500 0.049 0.000 1.099 71 K HN 0.230 nan 8.250 nan 0.000 0.435 72 G N 0.485 109.328 108.800 0.073 0.000 2.616 72 G HA2 0.457 4.418 3.960 0.001 0.000 0.268 72 G HA3 0.457 4.418 3.960 0.001 0.000 0.268 72 G C -1.037 173.935 174.900 0.120 0.000 1.213 72 G CA -0.369 44.789 45.100 0.096 0.000 0.926 72 G HN 0.371 nan 8.290 nan 0.000 0.523 73 V N -0.229 119.787 119.914 0.170 0.000 3.023 73 V HA 0.652 4.773 4.120 0.001 0.000 0.294 73 V C -2.205 174.033 176.094 0.241 0.000 1.324 73 V CA -0.905 61.513 62.300 0.197 0.000 0.979 73 V CB 1.780 33.751 31.823 0.247 0.000 1.093 73 V HN 1.014 nan 8.190 nan 0.000 0.434 74 Y N 5.028 125.270 120.300 -0.097 0.000 2.457 74 Y HA 0.827 5.377 4.550 0.001 0.000 0.343 74 Y C -1.567 173.973 175.900 -0.601 0.000 0.994 74 Y CA -0.708 57.218 58.100 -0.291 0.000 1.031 74 Y CB 2.365 40.718 38.460 -0.179 0.000 1.246 74 Y HN 0.524 nan 8.280 nan 0.000 0.449 75 V N 7.997 126.795 119.914 -1.860 0.000 2.482 75 V HA 0.472 4.593 4.120 0.001 0.000 0.295 75 V C -2.612 172.415 176.094 -1.778 0.000 1.026 75 V CA -1.641 59.577 62.300 -1.803 0.000 0.856 75 V CB 2.000 32.641 31.823 -1.971 0.000 1.001 75 V HN 0.656 nan 8.190 nan 0.000 0.424 76 P HA 0.472 nan 4.420 nan 0.000 0.297 76 P C -1.253 175.716 177.300 -0.552 0.000 1.331 76 P CA -0.279 62.380 63.100 -0.734 0.000 0.803 76 P CB 1.005 32.507 31.700 -0.330 0.000 0.929 77 Y N 0.587 120.755 120.300 -0.220 0.000 2.613 77 Y HA 0.238 4.789 4.550 0.001 0.000 0.359 77 Y C 2.501 178.376 175.900 -0.040 0.000 1.289 77 Y CA -0.183 57.860 58.100 -0.095 0.000 1.460 77 Y CB -0.597 37.856 38.460 -0.012 0.000 1.622 77 Y HN 0.177 nan 8.280 nan 0.000 0.631 78 T N -0.558 114.108 114.554 0.188 0.000 2.708 78 T HA -0.140 4.210 4.350 0.001 0.000 0.266 78 T C 1.387 176.137 174.700 0.084 0.000 1.037 78 T CA 1.705 63.860 62.100 0.093 0.000 1.146 78 T CB -0.088 68.822 68.868 0.071 0.000 0.865 78 T HN 0.462 nan 8.240 nan 0.000 0.435 79 Q N -0.584 119.285 119.800 0.116 0.000 2.642 79 Q HA 0.275 4.615 4.340 0.001 0.000 0.202 79 Q C 1.406 177.491 176.000 0.141 0.000 0.845 79 Q CA 0.031 55.898 55.803 0.106 0.000 0.873 79 Q CB 0.149 28.944 28.738 0.095 0.000 1.190 79 Q HN 0.461 nan 8.270 nan 0.000 0.642 80 G N 2.066 110.987 108.800 0.201 0.000 2.699 80 G HA2 0.218 4.178 3.960 0.001 0.000 0.246 80 G HA3 0.218 4.178 3.960 0.001 0.000 0.246 80 G C -0.461 174.593 174.900 0.256 0.000 1.219 80 G CA 0.091 45.353 45.100 0.270 0.000 0.866 80 G HN 0.281 nan 8.290 nan 0.000 0.572 81 K N -1.126 119.374 120.400 0.167 0.000 2.685 81 K HA 0.438 4.759 4.320 0.001 0.000 0.290 81 K C -1.358 175.156 176.600 -0.144 0.000 1.018 81 K CA -1.161 55.022 56.287 -0.173 0.000 0.860 81 K CB 1.325 33.718 32.500 -0.178 0.000 1.498 81 K HN 0.868 nan 8.250 nan 0.000 0.390 82 W N 0.449 121.569 121.300 -0.300 0.000 2.988 82 W HA 0.578 5.239 4.660 0.001 0.000 0.355 82 W C -1.565 174.878 176.519 -0.127 0.000 1.233 82 W CA -0.793 56.427 57.345 -0.208 0.000 1.176 82 W CB 0.974 30.210 29.460 -0.374 0.000 1.477 82 W HN 0.924 nan 8.180 nan 0.000 0.582 83 E N 0.876 121.396 120.200 0.533 0.000 2.446 83 E HA 0.854 5.205 4.350 0.001 0.000 0.276 83 E C -0.457 176.413 176.600 0.449 0.000 0.969 83 E CA -0.916 55.781 56.400 0.495 0.000 0.800 83 E CB 2.445 32.345 29.700 0.334 0.000 1.341 83 E HN 0.893 nan 8.360 nan 0.000 0.460 84 G N 0.297 109.298 108.800 0.335 0.000 2.335 84 G HA2 0.308 4.269 3.960 0.001 0.000 0.291 84 G HA3 0.308 4.269 3.960 0.001 0.000 0.291 84 G C -1.740 173.258 174.900 0.164 0.000 1.261 84 G CA -0.849 44.365 45.100 0.190 0.000 0.871 84 G HN 0.510 nan 8.290 nan 0.000 0.491 85 E N 0.308 120.576 120.200 0.114 0.000 2.191 85 E HA 0.495 4.846 4.350 0.001 0.000 0.263 85 E C -0.457 176.222 176.600 0.132 0.000 0.881 85 E CA -0.673 55.798 56.400 0.119 0.000 0.757 85 E CB 2.570 32.336 29.700 0.109 0.000 1.147 85 E HN 0.365 nan 8.360 nan 0.000 0.414 86 L N 2.207 123.505 121.223 0.125 0.000 2.439 86 L HA 0.545 4.886 4.340 0.001 0.000 0.269 86 L C 0.763 177.703 176.870 0.117 0.000 1.179 86 L CA 0.182 55.091 54.840 0.116 0.000 0.828 86 L CB 0.586 42.702 42.059 0.094 0.000 1.106 86 L HN 0.770 nan 8.230 nan 0.000 0.467 87 G N 0.571 109.441 108.800 0.117 0.000 2.489 87 G HA2 0.563 4.524 3.960 0.001 0.000 0.305 87 G HA3 0.563 4.524 3.960 0.001 0.000 0.305 87 G C -1.215 173.720 174.900 0.059 0.000 1.311 87 G CA -0.016 45.099 45.100 0.024 0.000 0.813 87 G HN 0.607 nan 8.290 nan 0.000 0.480 88 T N -2.159 112.386 114.554 -0.015 0.000 2.901 88 T HA 0.785 5.136 4.350 0.001 0.000 0.293 88 T C -1.553 173.217 174.700 0.116 0.000 1.084 88 T CA -0.610 61.527 62.100 0.061 0.000 1.008 88 T CB 2.863 71.743 68.868 0.020 0.000 1.170 88 T HN 0.750 nan 8.240 nan 0.000 0.509 89 D N -0.358 120.135 120.400 0.156 0.000 2.728 89 D HA 0.268 4.908 4.640 0.001 0.000 0.249 89 D C -0.964 175.428 176.300 0.153 0.000 1.225 89 D CA -0.625 53.491 54.000 0.193 0.000 0.748 89 D CB 1.475 42.467 40.800 0.320 0.000 1.326 89 D HN 0.717 nan 8.370 nan 0.000 0.426 90 L N 0.907 122.210 121.223 0.133 0.000 2.439 90 L HA 0.557 4.897 4.340 0.001 0.000 0.269 90 L C -0.051 176.895 176.870 0.127 0.000 1.179 90 L CA -0.450 54.454 54.840 0.108 0.000 0.828 90 L CB 0.861 42.969 42.059 0.082 0.000 1.106 90 L HN 0.141 nan 8.230 nan 0.000 0.467 91 V N 1.210 121.206 119.914 0.136 0.000 2.888 91 V HA 0.598 4.719 4.120 0.001 0.000 0.309 91 V C -0.384 175.788 176.094 0.131 0.000 1.114 91 V CA -0.543 61.856 62.300 0.164 0.000 0.940 91 V CB 2.203 34.206 31.823 0.300 0.000 1.021 91 V HN 0.961 nan 8.190 nan 0.000 0.426 92 S N 2.986 118.743 115.700 0.094 0.000 2.651 92 S HA 0.840 5.311 4.470 0.001 0.000 0.279 92 S C -1.205 173.417 174.600 0.037 0.000 1.148 92 S CA -0.836 57.406 58.200 0.070 0.000 0.837 92 S CB 2.115 65.340 63.200 0.041 0.000 1.138 92 S HN 0.528 nan 8.310 nan 0.000 0.478 93 I N 2.022 122.611 120.570 0.031 0.000 2.420 93 I HA 0.352 4.523 4.170 0.001 0.000 0.282 93 I C -1.880 174.226 176.117 -0.018 0.000 1.019 93 I CA -2.406 58.899 61.300 0.007 0.000 1.130 93 I CB 2.063 40.076 38.000 0.022 0.000 1.262 93 I HN 0.461 nan 8.210 nan 0.000 0.454 94 P HA -0.205 nan 4.420 nan 0.000 0.214 94 P C 0.546 177.635 177.300 -0.351 0.000 1.169 94 P CA 1.630 64.592 63.100 -0.230 0.000 0.908 94 P CB -0.012 31.502 31.700 -0.311 0.000 0.791 95 H N -0.473 118.627 119.070 0.049 0.000 2.672 95 H HA 0.492 5.049 4.556 0.001 0.000 0.262 95 H C 1.144 176.509 175.328 0.061 0.000 1.577 95 H CA 0.233 56.313 56.048 0.054 0.000 1.183 95 H CB -0.559 29.235 29.762 0.052 0.000 1.546 95 H HN 0.163 nan 8.280 nan 0.000 0.502 96 G N 0.963 109.825 108.800 0.103 0.000 3.085 96 G HA2 0.378 4.338 3.960 0.001 0.000 0.264 96 G HA3 0.378 4.338 3.960 0.001 0.000 0.264 96 G C -2.726 172.240 174.900 0.110 0.000 1.206 96 G CA -1.107 44.058 45.100 0.109 0.000 0.809 96 G HN 0.019 nan 8.290 nan 0.000 0.592 97 P HA 0.285 nan 4.420 nan 0.000 0.278 97 P C -0.961 176.379 177.300 0.068 0.000 1.258 97 P CA -0.642 62.522 63.100 0.106 0.000 0.811 97 P CB 1.074 32.842 31.700 0.112 0.000 1.063 98 N N 0.755 119.490 118.700 0.059 0.000 2.868 98 N HA 0.329 5.070 4.740 0.001 0.000 0.252 98 N C -0.683 174.846 175.510 0.032 0.000 1.130 98 N CA -0.269 52.804 53.050 0.038 0.000 1.026 98 N CB -0.687 37.819 38.487 0.032 0.000 1.335 98 N HN 0.211 nan 8.380 nan 0.000 0.516 99 V N -1.135 118.794 119.914 0.025 0.000 3.181 99 V HA 0.739 4.859 4.120 0.001 0.000 0.308 99 V C -0.134 175.965 176.094 0.008 0.000 1.214 99 V CA -0.809 61.497 62.300 0.010 0.000 1.053 99 V CB 1.837 33.653 31.823 -0.012 0.000 1.069 99 V HN 0.174 nan 8.190 nan 0.000 0.441 100 T N 1.556 116.107 114.554 -0.004 0.000 2.886 100 T HA 0.746 5.097 4.350 0.001 0.000 0.292 100 T C -0.671 174.015 174.700 -0.023 0.000 1.012 100 T CA -0.297 61.806 62.100 0.005 0.000 0.982 100 T CB 1.523 70.402 68.868 0.018 0.000 1.018 100 T HN 1.614 nan 8.240 nan 0.000 0.451 101 V N 1.389 121.291 119.914 -0.021 0.000 2.823 101 V HA 0.748 4.868 4.120 0.001 0.000 0.312 101 V C -0.421 175.661 176.094 -0.019 0.000 1.072 101 V CA -1.452 60.804 62.300 -0.074 0.000 0.937 101 V CB 1.905 33.598 31.823 -0.216 0.000 1.013 101 V HN 0.835 nan 8.190 nan 0.000 0.430 102 R N 2.576 123.059 120.500 -0.029 0.000 2.216 102 R HA 0.764 5.105 4.340 0.001 0.000 0.332 102 R C -0.159 176.149 176.300 0.014 0.000 1.056 102 R CA 0.475 56.583 56.100 0.014 0.000 0.901 102 R CB 0.754 31.057 30.300 0.005 0.000 1.039 102 R HN 1.237 nan 8.270 nan 0.000 0.456 103 A N 4.067 126.945 122.820 0.095 0.000 2.423 103 A HA 0.405 4.725 4.320 0.001 0.000 0.304 103 A C -0.969 176.734 177.584 0.198 0.000 1.104 103 A CA -1.066 51.059 52.037 0.147 0.000 0.757 103 A CB 1.225 20.401 19.000 0.294 0.000 1.313 103 A HN 0.898 nan 8.150 nan 0.000 0.423 104 N N -0.278 118.543 118.700 0.202 0.000 2.518 104 N HA 0.500 5.241 4.740 0.001 0.000 0.266 104 N C -0.923 174.727 175.510 0.234 0.000 1.196 104 N CA 0.424 53.584 53.050 0.182 0.000 0.947 104 N CB 0.684 39.261 38.487 0.151 0.000 1.098 104 N HN 0.515 nan 8.380 nan 0.000 0.450 105 I N 0.684 121.317 120.570 0.105 0.000 2.569 105 I HA 0.425 4.595 4.170 0.001 0.000 0.290 105 I C -0.762 175.326 176.117 -0.047 0.000 1.088 105 I CA -1.063 60.178 61.300 -0.099 0.000 1.047 105 I CB 2.062 39.964 38.000 -0.164 0.000 1.237 105 I HN 0.475 nan 8.210 nan 0.000 0.421 106 A N 4.707 127.430 122.820 -0.161 0.000 2.253 106 A HA 0.769 5.089 4.320 0.001 0.000 0.316 106 A C 0.166 177.604 177.584 -0.243 0.000 1.327 106 A CA -0.490 51.463 52.037 -0.140 0.000 0.917 106 A CB 0.684 19.577 19.000 -0.179 0.000 1.162 106 A HN 0.805 nan 8.150 nan 0.000 0.535 107 A N 3.949 126.736 122.820 -0.054 0.000 2.457 107 A HA 0.487 4.808 4.320 0.001 0.000 0.298 107 A C 0.145 177.674 177.584 -0.092 0.000 1.288 107 A CA -0.209 51.821 52.037 -0.012 0.000 0.956 107 A CB -0.610 18.432 19.000 0.070 0.000 1.135 107 A HN 0.772 nan 8.150 nan 0.000 0.535 108 I N 3.735 124.194 120.570 -0.186 0.000 2.494 108 I HA -0.010 4.161 4.170 0.001 0.000 0.289 108 I C 1.671 177.793 176.117 0.009 0.000 1.106 108 I CA 0.334 61.540 61.300 -0.158 0.000 1.369 108 I CB 0.778 38.636 38.000 -0.237 0.000 1.410 108 I HN 0.848 nan 8.210 nan 0.000 0.523 109 T N 1.377 115.963 114.554 0.053 0.000 3.051 109 T HA 0.180 4.531 4.350 0.001 0.000 0.255 109 T C 0.540 175.299 174.700 0.098 0.000 1.085 109 T CA 0.096 62.226 62.100 0.050 0.000 1.109 109 T CB 0.406 69.300 68.868 0.042 0.000 0.921 109 T HN 0.605 nan 8.240 nan 0.000 0.488 110 E N 0.128 120.426 120.200 0.164 0.000 2.412 110 E HA 0.535 4.886 4.350 0.001 0.000 0.279 110 E C -1.710 175.046 176.600 0.259 0.000 0.984 110 E CA -0.713 55.804 56.400 0.195 0.000 0.788 110 E CB 2.195 31.983 29.700 0.147 0.000 1.277 110 E HN 0.307 nan 8.360 nan 0.000 0.455 111 S N 1.662 117.527 115.700 0.274 0.000 2.552 111 S HA 0.504 4.974 4.470 0.001 0.000 0.272 111 S C -1.947 172.810 174.600 0.263 0.000 1.150 111 S CA -0.963 57.402 58.200 0.274 0.000 0.849 111 S CB 1.819 65.182 63.200 0.271 0.000 1.113 111 S HN 0.461 nan 8.310 nan 0.000 0.458 112 D N 0.521 121.059 120.400 0.230 0.000 2.686 112 D HA 0.478 5.119 4.640 0.001 0.000 0.249 112 D C -0.577 175.855 176.300 0.220 0.000 1.260 112 D CA -0.278 53.846 54.000 0.207 0.000 0.910 112 D CB 1.183 42.078 40.800 0.158 0.000 1.323 112 D HN 0.759 nan 8.370 nan 0.000 0.561 113 K N 1.959 122.499 120.400 0.234 0.000 3.069 113 K HA -0.243 4.078 4.320 0.001 0.000 0.267 113 K C -0.004 176.743 176.600 0.245 0.000 1.082 113 K CA 0.743 57.164 56.287 0.222 0.000 0.782 113 K CB -1.266 31.339 32.500 0.175 0.000 1.230 113 K HN 0.460 nan 8.250 nan 0.000 0.488 114 F N -0.048 119.925 119.950 0.038 0.000 2.293 114 F HA 0.302 4.830 4.527 0.001 0.000 0.272 114 F C 0.573 176.305 175.800 -0.113 0.000 1.053 114 F CA 0.007 57.967 58.000 -0.067 0.000 1.152 114 F CB 0.103 38.990 39.000 -0.189 0.000 1.119 114 F HN -0.061 nan 8.300 nan 0.000 0.564 115 F N 2.282 122.156 119.950 -0.127 0.000 2.602 115 F HA 0.158 4.685 4.527 0.001 0.000 0.367 115 F C 0.186 175.845 175.800 -0.235 0.000 1.126 115 F CA 0.225 57.954 58.000 -0.452 0.000 1.321 115 F CB -0.149 38.591 39.000 -0.434 0.000 1.094 115 F HN -0.173 nan 8.300 nan 0.000 0.594 116 I N 2.389 122.757 120.570 -0.337 0.000 2.525 116 I HA 0.148 4.319 4.170 0.001 0.000 0.301 116 I C 0.170 175.949 176.117 -0.563 0.000 0.992 116 I CA -0.781 60.331 61.300 -0.313 0.000 1.162 116 I CB 1.498 39.325 38.000 -0.289 0.000 1.332 116 I HN 0.605 nan 8.210 nan 0.000 0.458 117 N N 3.959 122.126 118.700 -0.887 0.000 2.468 117 N HA 0.284 5.025 4.740 0.001 0.000 0.265 117 N C 0.294 175.447 175.510 -0.595 0.000 1.199 117 N CA 1.006 53.281 53.050 -1.291 0.000 0.928 117 N CB 0.609 38.288 38.487 -1.346 0.000 1.059 117 N HN 0.932 nan 8.380 nan 0.000 0.467 118 G N 2.083 110.611 108.800 -0.454 0.000 2.659 118 G HA2 -0.247 3.714 3.960 0.001 0.000 0.214 118 G HA3 -0.247 3.714 3.960 0.001 0.000 0.214 118 G C 0.114 174.784 174.900 -0.383 0.000 1.191 118 G CA 0.282 45.215 45.100 -0.279 0.000 1.141 118 G HN 0.926 nan 8.290 nan 0.000 0.581 119 S N -0.494 114.923 115.700 -0.472 0.000 2.817 119 S HA 0.314 4.784 4.470 0.001 0.000 0.262 119 S C 1.012 175.420 174.600 -0.321 0.000 1.051 119 S CA 1.149 59.098 58.200 -0.418 0.000 1.185 119 S CB 0.335 63.117 63.200 -0.696 0.000 1.152 119 S HN 1.928 nan 8.310 nan 0.000 0.653 120 N N 0.613 119.118 118.700 -0.324 0.000 2.962 120 N HA -0.094 4.646 4.740 0.001 0.000 0.206 120 N C -0.335 174.917 175.510 -0.431 0.000 0.907 120 N CA 1.652 54.566 53.050 -0.226 0.000 1.029 120 N CB -1.489 36.959 38.487 -0.064 0.000 1.009 120 N HN 0.867 nan 8.380 nan 0.000 0.587 121 W N 0.701 121.758 121.300 -0.404 0.000 2.639 121 W HA 0.690 5.351 4.660 0.001 0.000 0.347 121 W C 0.279 176.708 176.519 -0.151 0.000 1.067 121 W CA -0.429 56.700 57.345 -0.361 0.000 1.218 121 W CB 0.482 29.765 29.460 -0.296 0.000 1.393 121 W HN -0.142 nan 8.180 nan 0.000 0.557 122 E N 1.110 121.520 120.200 0.351 0.000 2.572 122 E HA 0.303 4.654 4.350 0.001 0.000 0.220 122 E C 0.637 177.553 176.600 0.528 0.000 0.945 122 E CA 0.122 56.681 56.400 0.264 0.000 1.070 122 E CB 1.529 31.269 29.700 0.067 0.000 1.090 122 E HN 0.646 nan 8.360 nan 0.000 0.506 123 G N 0.031 109.156 108.800 0.542 0.000 2.706 123 G HA2 0.667 4.628 3.960 0.001 0.000 0.307 123 G HA3 0.667 4.628 3.960 0.001 0.000 0.307 123 G C -1.724 173.325 174.900 0.250 0.000 1.307 123 G CA -0.636 44.708 45.100 0.405 0.000 0.790 123 G HN 0.047 nan 8.290 nan 0.000 0.503 124 I N -0.777 119.924 120.570 0.218 0.000 2.722 124 I HA 0.660 4.830 4.170 0.001 0.000 0.295 124 I C -1.886 174.370 176.117 0.232 0.000 1.161 124 I CA -1.139 60.239 61.300 0.129 0.000 1.032 124 I CB 2.329 40.468 38.000 0.231 0.000 1.244 124 I HN 0.475 nan 8.210 nan 0.000 0.421 125 L N 7.341 128.598 121.223 0.057 0.000 2.366 125 L HA 0.687 5.027 4.340 0.001 0.000 0.266 125 L C -0.266 176.573 176.870 -0.051 0.000 1.010 125 L CA -0.091 54.719 54.840 -0.049 0.000 0.879 125 L CB 1.020 42.886 42.059 -0.321 0.000 1.228 125 L HN 0.617 nan 8.230 nan 0.000 0.439 126 G N 4.838 113.678 108.800 0.067 0.000 2.338 126 G HA2 0.449 4.409 3.960 0.001 0.000 0.295 126 G HA3 0.449 4.409 3.960 0.001 0.000 0.295 126 G C 0.304 175.210 174.900 0.010 0.000 1.132 126 G CA -0.386 44.752 45.100 0.064 0.000 0.922 126 G HN 0.701 nan 8.290 nan 0.000 0.427 127 L N 1.962 123.150 121.223 -0.060 0.000 2.693 127 L HA 0.285 4.626 4.340 0.001 0.000 0.235 127 L C 1.810 178.683 176.870 0.006 0.000 1.127 127 L CA -0.144 54.620 54.840 -0.127 0.000 0.914 127 L CB 0.091 41.853 42.059 -0.495 0.000 1.193 127 L HN 0.590 nan 8.230 nan 0.000 0.502 128 A N -0.786 122.036 122.820 0.003 0.000 2.275 128 A HA 0.417 4.738 4.320 0.001 0.000 0.282 128 A C -0.632 176.779 177.584 -0.289 0.000 1.275 128 A CA -0.087 51.804 52.037 -0.243 0.000 0.842 128 A CB 0.048 18.953 19.000 -0.157 0.000 1.280 128 A HN 0.085 nan 8.150 nan 0.000 0.508 129 Y N -1.924 118.270 120.300 -0.176 0.000 2.334 129 Y HA 0.437 4.988 4.550 0.001 0.000 0.325 129 Y C 1.669 177.555 175.900 -0.024 0.000 1.308 129 Y CA 0.236 58.300 58.100 -0.062 0.000 1.389 129 Y CB 0.833 39.255 38.460 -0.062 0.000 1.328 129 Y HN 0.647 nan 8.280 nan 0.000 0.532 130 A N 0.114 123.052 122.820 0.196 0.000 1.933 130 A HA -0.171 4.150 4.320 0.001 0.000 0.218 130 A C 1.955 179.592 177.584 0.088 0.000 1.175 130 A CA 1.577 53.683 52.037 0.115 0.000 0.628 130 A CB -0.543 18.521 19.000 0.106 0.000 0.814 130 A HN 0.882 nan 8.150 nan 0.000 0.444 131 E N -0.150 120.115 120.200 0.108 0.000 2.253 131 E HA -0.224 4.127 4.350 0.001 0.000 0.202 131 E C 1.562 178.206 176.600 0.073 0.000 1.014 131 E CA 1.732 58.187 56.400 0.092 0.000 0.823 131 E CB -0.264 29.514 29.700 0.130 0.000 0.736 131 E HN 0.919 nan 8.360 nan 0.000 0.478 132 I N -3.316 117.264 120.570 0.015 0.000 4.025 132 I HA 0.343 4.514 4.170 0.001 0.000 0.336 132 I C 0.657 176.737 176.117 -0.061 0.000 1.390 132 I CA -0.480 60.778 61.300 -0.070 0.000 1.099 132 I CB 0.344 38.144 38.000 -0.334 0.000 1.049 132 I HN -0.257 nan 8.210 nan 0.000 0.394 133 A N 2.182 124.997 122.820 -0.008 0.000 2.498 133 A HA 0.436 4.756 4.320 0.001 0.000 0.239 133 A C 0.108 177.689 177.584 -0.006 0.000 1.068 133 A CA -0.083 51.959 52.037 0.009 0.000 0.766 133 A CB 0.239 19.270 19.000 0.052 0.000 1.003 133 A HN 0.327 nan 8.150 nan 0.000 0.497 134 R N 2.287 122.771 120.500 -0.026 0.000 2.404 134 R HA 0.387 4.728 4.340 0.001 0.000 0.291 134 R C -2.146 174.172 176.300 0.030 0.000 1.025 134 R CA -2.578 53.503 56.100 -0.031 0.000 0.991 134 R CB 0.364 30.585 30.300 -0.133 0.000 1.053 134 R HN 0.447 nan 8.270 nan 0.000 0.479 135 P HA -0.000 nan 4.420 nan 0.000 0.227 135 P C -0.753 176.561 177.300 0.022 0.000 1.161 135 P CA 0.773 63.890 63.100 0.029 0.000 0.788 135 P CB 0.432 32.157 31.700 0.042 0.000 0.822 136 D N -3.114 117.302 120.400 0.028 0.000 2.779 136 D HA 0.067 4.708 4.640 0.001 0.000 0.331 136 D C -0.433 175.886 176.300 0.033 0.000 1.331 136 D CA -0.659 53.356 54.000 0.026 0.000 0.866 136 D CB -0.456 40.358 40.800 0.023 0.000 1.409 136 D HN -0.268 nan 8.370 nan 0.000 0.486 137 D N -0.773 119.647 120.400 0.032 0.000 2.371 137 D HA -0.062 4.579 4.640 0.001 0.000 0.234 137 D C 1.114 177.438 176.300 0.041 0.000 1.049 137 D CA 0.710 54.734 54.000 0.040 0.000 0.907 137 D CB -0.396 40.428 40.800 0.039 0.000 0.891 137 D HN 0.299 nan 8.370 nan 0.000 0.531 138 S N -0.572 115.149 115.700 0.036 0.000 2.501 138 S HA 0.001 4.471 4.470 0.001 0.000 0.220 138 S C 0.930 175.556 174.600 0.043 0.000 0.997 138 S CA -0.569 57.652 58.200 0.035 0.000 0.919 138 S CB -0.466 62.750 63.200 0.027 0.000 0.778 138 S HN 0.211 nan 8.310 nan 0.000 0.523 139 L N 3.482 124.736 121.223 0.053 0.000 2.462 139 L HA 0.313 4.654 4.340 0.001 0.000 0.283 139 L C 0.291 177.207 176.870 0.077 0.000 1.166 139 L CA 0.005 54.885 54.840 0.067 0.000 0.964 139 L CB -0.347 41.759 42.059 0.079 0.000 1.294 139 L HN 0.253 nan 8.230 nan 0.000 0.449 140 E N 6.145 126.386 120.200 0.068 0.000 2.729 140 E HA -0.014 4.337 4.350 0.001 0.000 0.246 140 E C -2.060 174.597 176.600 0.095 0.000 0.984 140 E CA -1.236 55.204 56.400 0.067 0.000 0.951 140 E CB 0.446 30.169 29.700 0.039 0.000 0.914 140 E HN 0.432 nan 8.360 nan 0.000 0.509 141 P HA -0.038 nan 4.420 nan 0.000 0.274 141 P C 0.243 177.629 177.300 0.144 0.000 1.246 141 P CA -0.236 62.954 63.100 0.150 0.000 0.795 141 P CB 0.417 32.196 31.700 0.132 0.000 1.006 142 F N 1.114 121.092 119.950 0.048 0.000 2.087 142 F HA -0.270 4.258 4.527 0.001 0.000 0.299 142 F C 1.971 177.745 175.800 -0.044 0.000 1.100 142 F CA 1.735 59.710 58.000 -0.042 0.000 1.226 142 F CB -0.675 38.206 39.000 -0.198 0.000 0.983 142 F HN 0.201 nan 8.300 nan 0.000 0.479 143 F N 1.091 121.033 119.950 -0.013 0.000 2.206 143 F HA -0.097 4.430 4.527 0.001 0.000 0.298 143 F C 2.001 177.721 175.800 -0.133 0.000 1.090 143 F CA 1.936 59.881 58.000 -0.092 0.000 1.323 143 F CB -0.652 38.352 39.000 0.007 0.000 1.028 143 F HN -0.018 nan 8.300 nan 0.000 0.492 144 D N -0.747 119.674 120.400 0.036 0.000 2.104 144 D HA -0.184 4.457 4.640 0.001 0.000 0.194 144 D C 2.399 178.602 176.300 -0.162 0.000 0.994 144 D CA 1.787 55.778 54.000 -0.016 0.000 0.830 144 D CB -0.350 40.481 40.800 0.053 0.000 0.959 144 D HN 0.138 nan 8.370 nan 0.000 0.452 145 S N 0.257 115.828 115.700 -0.216 0.000 2.353 145 S HA -0.170 4.300 4.470 0.001 0.000 0.222 145 S C 1.835 176.202 174.600 -0.388 0.000 1.035 145 S CA 0.604 58.647 58.200 -0.263 0.000 1.025 145 S CB -0.475 62.561 63.200 -0.273 0.000 0.902 145 S HN 0.193 nan 8.310 nan 0.000 0.440 146 L N 2.019 122.853 121.223 -0.648 0.000 1.997 146 L HA -0.133 4.207 4.340 0.001 0.000 0.216 146 L C 2.247 178.828 176.870 -0.480 0.000 1.074 146 L CA 1.796 56.235 54.840 -0.667 0.000 0.763 146 L CB -0.826 40.665 42.059 -0.948 0.000 0.890 146 L HN 0.162 nan 8.230 nan 0.000 0.434 147 V N -0.682 118.936 119.914 -0.494 0.000 2.343 147 V HA -0.298 3.823 4.120 0.001 0.000 0.247 147 V C 2.671 178.651 176.094 -0.190 0.000 1.051 147 V CA 2.098 64.218 62.300 -0.299 0.000 1.036 147 V CB -0.589 31.118 31.823 -0.194 0.000 0.654 147 V HN 0.428 nan 8.190 nan 0.000 0.451 148 K N -0.187 120.109 120.400 -0.173 0.000 2.097 148 K HA -0.165 4.156 4.320 0.001 0.000 0.206 148 K C 2.140 178.647 176.600 -0.156 0.000 1.049 148 K CA 1.463 57.673 56.287 -0.128 0.000 0.933 148 K CB -0.140 32.300 32.500 -0.100 0.000 0.717 148 K HN 0.533 nan 8.250 nan 0.000 0.442 149 Q N -0.561 119.125 119.800 -0.190 0.000 2.392 149 Q HA 0.039 4.379 4.340 0.001 0.000 0.203 149 Q C 0.198 176.068 176.000 -0.218 0.000 0.917 149 Q CA 0.658 56.353 55.803 -0.180 0.000 0.939 149 Q CB 0.864 29.504 28.738 -0.163 0.000 1.063 149 Q HN 0.356 nan 8.270 nan 0.000 0.516 150 T N -4.416 109.988 114.554 -0.250 0.000 2.669 150 T HA 0.257 4.608 4.350 0.001 0.000 0.283 150 T C -0.116 174.398 174.700 -0.310 0.000 1.019 150 T CA -0.747 61.195 62.100 -0.264 0.000 1.039 150 T CB 0.890 69.667 68.868 -0.151 0.000 1.374 150 T HN 0.065 nan 8.240 nan 0.000 0.523 151 H N -1.000 118.050 119.070 -0.033 0.000 2.529 151 H HA 0.489 5.045 4.556 0.001 0.000 0.277 151 H C 0.326 175.655 175.328 0.002 0.000 1.004 151 H CA -0.246 55.794 56.048 -0.012 0.000 1.167 151 H CB 0.212 29.975 29.762 0.002 0.000 1.445 151 H HN 0.249 nan 8.280 nan 0.000 0.554 152 V N 3.457 123.403 119.914 0.054 0.000 2.599 152 V HA 0.011 4.132 4.120 0.001 0.000 0.300 152 V C -1.678 174.460 176.094 0.073 0.000 1.034 152 V CA -1.301 61.034 62.300 0.058 0.000 1.115 152 V CB 0.634 32.444 31.823 -0.020 0.000 0.934 152 V HN 0.201 nan 8.190 nan 0.000 0.485 153 P HA 0.099 nan 4.420 nan 0.000 0.272 153 P C -0.295 177.127 177.300 0.203 0.000 1.230 153 P CA -0.358 62.828 63.100 0.144 0.000 0.788 153 P CB 0.353 32.144 31.700 0.151 0.000 0.949 154 N N 1.882 120.705 118.700 0.206 0.000 3.034 154 N HA 0.330 5.071 4.740 0.001 0.000 0.265 154 N C -1.139 174.554 175.510 0.306 0.000 1.166 154 N CA 0.044 53.292 53.050 0.331 0.000 1.081 154 N CB -1.111 37.522 38.487 0.243 0.000 1.378 154 N HN 0.350 nan 8.380 nan 0.000 0.520 155 L N 2.276 123.710 121.223 0.352 0.000 2.781 155 L HA 0.449 4.790 4.340 0.001 0.000 0.256 155 L C -1.883 175.054 176.870 0.111 0.000 0.930 155 L CA -0.857 54.022 54.840 0.065 0.000 0.967 155 L CB 0.785 42.862 42.059 0.029 0.000 1.551 155 L HN 0.203 nan 8.230 nan 0.000 0.445 156 F N 1.544 121.390 119.950 -0.173 0.000 2.629 156 F HA 0.933 5.461 4.527 0.002 0.000 0.316 156 F C -0.861 174.847 175.800 -0.153 0.000 1.081 156 F CA -0.596 57.300 58.000 -0.172 0.000 0.954 156 F CB 1.844 40.663 39.000 -0.301 0.000 1.337 156 F HN 0.408 nan 8.300 nan 0.000 0.474 157 S N 1.589 117.287 115.700 -0.002 0.000 2.570 157 S HA 0.851 5.322 4.470 0.001 0.000 0.286 157 S C -1.416 173.232 174.600 0.080 0.000 1.099 157 S CA -0.863 57.241 58.200 -0.160 0.000 0.913 157 S CB 1.995 64.922 63.200 -0.453 0.000 1.085 157 S HN 0.820 nan 8.310 nan 0.000 0.480 158 L N 1.557 122.804 121.223 0.040 0.000 2.362 158 L HA 0.557 4.897 4.340 0.001 0.000 0.275 158 L C -0.410 176.547 176.870 0.147 0.000 0.998 158 L CA -0.397 54.504 54.840 0.102 0.000 0.820 158 L CB 2.091 44.200 42.059 0.083 0.000 1.270 158 L HN 0.743 nan 8.230 nan 0.000 0.415 159 Q N 4.908 124.786 119.800 0.130 0.000 2.456 159 Q HA 0.447 4.787 4.340 0.001 0.000 0.252 159 Q C -1.643 174.274 176.000 -0.138 0.000 1.042 159 Q CA -0.535 55.309 55.803 0.070 0.000 0.766 159 Q CB 1.080 29.821 28.738 0.004 0.000 1.196 159 Q HN 0.608 nan 8.270 nan 0.000 0.504 160 L N 3.374 124.453 121.223 -0.240 0.000 2.257 160 L HA 0.458 4.799 4.340 0.001 0.000 0.290 160 L C -0.399 176.322 176.870 -0.248 0.000 1.044 160 L CA -0.805 53.721 54.840 -0.524 0.000 0.810 160 L CB 1.071 42.630 42.059 -0.833 0.000 1.193 160 L HN 0.583 nan 8.230 nan 0.000 0.425 161 c N 3.011 121.566 118.600 -0.076 0.000 2.347 161 c HA 0.510 5.081 4.570 0.001 0.000 0.353 161 c C 1.339 175.578 174.090 0.249 0.000 1.273 161 c CA -0.769 55.562 56.329 0.003 0.000 1.861 161 c CB 0.449 42.946 42.510 -0.022 0.000 2.420 161 c HN 0.948 nan 8.230 nan 0.000 0.542 162 G N 2.143 111.112 108.800 0.282 0.000 2.699 162 G HA2 0.446 4.407 3.960 0.001 0.000 0.246 162 G HA3 0.446 4.407 3.960 0.001 0.000 0.246 162 G C 0.224 175.352 174.900 0.381 0.000 1.219 162 G CA -0.010 45.314 45.100 0.374 0.000 0.866 162 G HN 1.205 nan 8.290 nan 0.000 0.572 163 A N -0.963 121.976 122.820 0.197 0.000 2.425 163 A HA 0.574 4.895 4.320 0.001 0.000 0.242 163 A C 1.566 179.128 177.584 -0.036 0.000 1.077 163 A CA 1.109 53.203 52.037 0.096 0.000 0.781 163 A CB 0.014 19.059 19.000 0.074 0.000 1.020 163 A HN 2.554 nan 8.150 nan 0.000 0.494 164 G N -0.166 108.572 108.800 -0.104 0.000 2.234 164 G HA2 -0.203 3.757 3.960 0.001 0.000 0.235 164 G HA3 -0.203 3.757 3.960 0.001 0.000 0.235 164 G C 0.045 174.682 174.900 -0.440 0.000 0.997 164 G CA 0.189 45.112 45.100 -0.294 0.000 0.623 164 G HN 0.677 nan 8.290 nan 0.000 0.514 165 F N 1.723 121.687 119.950 0.024 0.000 2.384 165 F HA 0.519 5.047 4.527 0.001 0.000 0.338 165 F C 0.093 175.901 175.800 0.014 0.000 1.103 165 F CA -1.518 56.492 58.000 0.016 0.000 1.157 165 F CB 0.568 39.575 39.000 0.011 0.000 1.167 165 F HN -0.126 nan 8.300 nan 0.000 0.529 166 P HA -0.231 nan 4.420 nan 0.000 0.216 166 P C -0.282 177.067 177.300 0.082 0.000 0.860 166 P CA 1.227 64.391 63.100 0.106 0.000 1.042 166 P CB -0.026 31.738 31.700 0.105 0.000 0.716 175 S N 0.153 115.851 115.700 -0.003 0.000 2.535 175 S HA 0.421 4.892 4.470 0.001 0.000 0.214 175 S C 0.624 175.225 174.600 0.001 0.000 0.980 175 S CA 0.654 58.854 58.200 -0.000 0.000 0.907 175 S CB -0.393 62.808 63.200 0.000 0.000 0.790 175 S HN 2.078 nan 8.310 nan 0.000 0.510 176 V N -2.856 117.035 119.914 -0.037 0.000 3.049 176 V HA 0.978 5.098 4.120 0.001 0.000 0.309 176 V C -0.195 175.902 176.094 0.004 0.000 1.148 176 V CA -0.206 62.092 62.300 -0.004 0.000 0.990 176 V CB 1.332 33.115 31.823 -0.067 0.000 1.039 176 V HN 0.326 nan 8.190 nan 0.000 0.430 177 G N -0.191 108.688 108.800 0.131 0.000 2.949 177 G HA2 1.020 4.980 3.960 0.001 0.000 0.285 177 G HA3 1.020 4.980 3.960 0.001 0.000 0.285 177 G C -0.307 174.694 174.900 0.167 0.000 1.395 177 G CA -0.351 44.810 45.100 0.103 0.000 0.901 177 G HN 1.931 nan 8.290 nan 0.000 0.519 178 G N -1.578 107.258 108.800 0.059 0.000 2.321 178 G HA2 0.591 4.552 3.960 0.001 0.000 0.296 178 G HA3 0.591 4.552 3.960 0.001 0.000 0.296 178 G C -1.334 173.549 174.900 -0.028 0.000 1.287 178 G CA 0.151 45.238 45.100 -0.023 0.000 0.846 178 G HN 1.326 nan 8.290 nan 0.000 0.508 179 S N -0.509 115.170 115.700 -0.035 0.000 2.547 179 S HA 0.669 5.139 4.470 0.001 0.000 0.281 179 S C -0.581 174.037 174.600 0.030 0.000 1.118 179 S CA -0.543 57.659 58.200 0.002 0.000 0.947 179 S CB 1.826 65.031 63.200 0.008 0.000 1.053 179 S HN 0.894 nan 8.310 nan 0.000 0.482 180 M N 4.247 123.869 119.600 0.037 0.000 2.078 180 M HA 0.487 4.968 4.480 0.001 0.000 0.320 180 M C -1.746 174.602 176.300 0.079 0.000 0.969 180 M CA -0.733 54.596 55.300 0.049 0.000 0.929 180 M CB 0.255 32.846 32.600 -0.015 0.000 1.504 180 M HN 0.491 nan 8.290 nan 0.000 0.419 181 I N 6.833 127.464 120.570 0.102 0.000 2.301 181 I HA 0.275 4.446 4.170 0.001 0.000 0.292 181 I C -0.156 175.992 176.117 0.051 0.000 1.046 181 I CA -0.354 60.973 61.300 0.045 0.000 1.282 181 I CB 0.297 38.283 38.000 -0.023 0.000 1.409 181 I HN 0.751 nan 8.210 nan 0.000 0.484 182 I N 5.440 126.067 120.570 0.095 0.000 2.325 182 I HA 0.357 4.528 4.170 0.001 0.000 0.291 182 I C 1.175 177.384 176.117 0.155 0.000 1.019 182 I CA 0.161 61.583 61.300 0.202 0.000 1.302 182 I CB 1.115 39.248 38.000 0.223 0.000 1.401 182 I HN 0.876 nan 8.210 nan 0.000 0.485 183 G N 3.942 112.866 108.800 0.207 0.000 2.157 183 G HA2 -0.082 3.878 3.960 0.001 0.000 0.248 183 G HA3 -0.082 3.878 3.960 0.001 0.000 0.248 183 G C 0.207 175.104 174.900 -0.006 0.000 0.979 183 G CA -0.202 44.993 45.100 0.159 0.000 0.650 183 G HN 1.173 nan 8.290 nan 0.000 0.529 184 G N -1.314 107.315 108.800 -0.284 0.000 2.428 184 G HA2 0.600 4.561 3.960 0.001 0.000 0.304 184 G HA3 0.600 4.561 3.960 0.001 0.000 0.304 184 G C -1.531 173.111 174.900 -0.431 0.000 1.303 184 G CA -0.405 44.416 45.100 -0.466 0.000 0.825 184 G HN 0.770 nan 8.290 nan 0.000 0.484 185 I N 0.968 121.422 120.570 -0.193 0.000 2.465 185 I HA 0.343 4.514 4.170 0.001 0.000 0.291 185 I C -1.257 175.081 176.117 0.369 0.000 1.014 185 I CA -0.674 60.694 61.300 0.113 0.000 1.093 185 I CB 2.247 40.347 38.000 0.167 0.000 1.267 185 I HN 0.357 nan 8.210 nan 0.000 0.431 186 D N 5.296 125.964 120.400 0.448 0.000 2.349 186 D HA 0.211 4.852 4.640 0.001 0.000 0.232 186 D C 0.825 177.356 176.300 0.384 0.000 1.071 186 D CA -0.273 53.992 54.000 0.441 0.000 0.832 186 D CB 0.938 41.888 40.800 0.250 0.000 1.086 186 D HN 0.600 nan 8.370 nan 0.000 0.504 187 H N 1.440 120.613 119.070 0.171 0.000 2.545 187 H HA -0.084 4.473 4.556 0.001 0.000 0.282 187 H C 1.797 176.967 175.328 -0.264 0.000 1.020 187 H CA 0.779 56.790 56.048 -0.062 0.000 1.243 187 H CB 0.555 30.277 29.762 -0.067 0.000 1.377 187 H HN 0.330 nan 8.280 nan 0.000 0.581 188 S N 0.713 116.387 115.700 -0.044 0.000 2.527 188 S HA 0.016 4.487 4.470 0.001 0.000 0.222 188 S C 1.769 176.255 174.600 -0.190 0.000 0.985 188 S CA -0.000 58.130 58.200 -0.117 0.000 0.921 188 S CB -0.296 62.869 63.200 -0.058 0.000 0.772 188 S HN 0.312 nan 8.310 nan 0.000 0.529 189 L N 0.559 121.622 121.223 -0.266 0.000 2.599 189 L HA 0.286 4.627 4.340 0.001 0.000 0.230 189 L C 0.436 177.131 176.870 -0.292 0.000 1.141 189 L CA -0.086 54.495 54.840 -0.431 0.000 0.877 189 L CB -0.556 40.961 42.059 -0.903 0.000 1.009 189 L HN 0.606 nan 8.230 nan 0.000 0.447 190 Y N -2.669 117.451 120.300 -0.300 0.000 2.670 190 Y HA 0.641 5.191 4.550 0.001 0.000 0.334 190 Y C -0.434 175.431 175.900 -0.058 0.000 1.185 190 Y CA -1.625 56.392 58.100 -0.139 0.000 1.053 190 Y CB 0.834 39.284 38.460 -0.016 0.000 1.298 190 Y HN -0.109 nan 8.280 nan 0.000 0.459 191 T N -1.001 113.598 114.554 0.074 0.000 2.924 191 T HA 0.798 5.148 4.350 0.001 0.000 0.291 191 T C 0.399 175.205 174.700 0.177 0.000 1.045 191 T CA -0.213 61.892 62.100 0.008 0.000 1.015 191 T CB 1.113 70.015 68.868 0.057 0.000 1.103 191 T HN 2.401 nan 8.240 nan 0.000 0.496 192 G N 1.515 110.381 108.800 0.111 0.000 2.553 192 G HA2 -0.067 3.894 3.960 0.001 0.000 0.242 192 G HA3 -0.067 3.894 3.960 0.001 0.000 0.242 192 G C -0.207 174.814 174.900 0.202 0.000 1.277 192 G CA -0.226 44.964 45.100 0.151 0.000 0.910 192 G HN 1.320 nan 8.290 nan 0.000 0.576 193 S N -0.378 115.426 115.700 0.174 0.000 2.608 193 S HA 0.652 5.123 4.470 0.001 0.000 0.291 193 S C 0.499 175.065 174.600 -0.056 0.000 1.146 193 S CA -0.628 57.594 58.200 0.036 0.000 1.043 193 S CB 1.514 64.623 63.200 -0.152 0.000 1.037 193 S HN 0.664 nan 8.310 nan 0.000 0.520 194 L N 2.139 123.198 121.223 -0.273 0.000 2.462 194 L HA 0.184 4.525 4.340 0.001 0.000 0.272 194 L C -0.982 175.416 176.870 -0.786 0.000 1.166 194 L CA 0.187 54.701 54.840 -0.545 0.000 0.880 194 L CB 0.153 41.839 42.059 -0.621 0.000 1.142 194 L HN 0.630 nan 8.230 nan 0.000 0.473 195 W N 3.172 124.044 121.300 -0.713 0.000 2.587 195 W HA 0.447 5.108 4.660 0.001 0.000 0.324 195 W C -0.654 175.230 176.519 -1.058 0.000 1.040 195 W CA -0.281 56.492 57.345 -0.952 0.000 1.222 195 W CB 1.033 29.606 29.460 -1.478 0.000 1.381 195 W HN 0.199 nan 8.180 nan 0.000 0.483 196 Y N 1.495 121.593 120.300 -0.337 0.000 2.377 196 Y HA 0.526 5.076 4.550 0.001 0.000 0.339 196 Y C 0.539 176.563 175.900 0.207 0.000 1.011 196 Y CA -0.715 57.339 58.100 -0.077 0.000 1.093 196 Y CB 2.262 40.663 38.460 -0.097 0.000 1.201 196 Y HN 0.149 nan 8.280 nan 0.000 0.455 197 T N 5.075 119.911 114.554 0.470 0.000 2.856 197 T HA 0.501 4.852 4.350 0.001 0.000 0.283 197 T C -2.828 172.036 174.700 0.273 0.000 1.008 197 T CA -2.571 59.785 62.100 0.426 0.000 0.997 197 T CB 1.051 70.160 68.868 0.400 0.000 0.992 197 T HN 0.245 nan 8.240 nan 0.000 0.454 198 P HA 0.297 nan 4.420 nan 0.000 0.272 198 P C -0.428 176.969 177.300 0.163 0.000 1.223 198 P CA -0.329 62.865 63.100 0.157 0.000 0.784 198 P CB 0.328 32.103 31.700 0.125 0.000 0.923 199 I N 3.123 123.788 120.570 0.158 0.000 2.436 199 I HA 0.100 4.271 4.170 0.001 0.000 0.289 199 I C 2.010 178.216 176.117 0.149 0.000 1.083 199 I CA 0.064 61.477 61.300 0.188 0.000 1.372 199 I CB 0.391 38.523 38.000 0.219 0.000 1.408 199 I HN 0.464 nan 8.210 nan 0.000 0.516 200 R N 5.998 126.603 120.500 0.174 0.000 2.092 200 R HA 0.033 4.373 4.340 0.001 0.000 0.231 200 R C 0.720 177.085 176.300 0.109 0.000 1.119 200 R CA 1.168 57.354 56.100 0.142 0.000 0.970 200 R CB 0.321 30.724 30.300 0.172 0.000 0.864 200 R HN 0.629 nan 8.270 nan 0.000 0.440 201 R N 0.089 120.684 120.500 0.158 0.000 2.594 201 R HA 0.096 4.437 4.340 0.001 0.000 0.265 201 R C -1.634 174.728 176.300 0.103 0.000 1.070 201 R CA -0.491 55.653 56.100 0.074 0.000 0.909 201 R CB 1.553 31.850 30.300 -0.005 0.000 1.243 201 R HN 0.063 nan 8.270 nan 0.000 0.455 202 E N 4.930 125.028 120.200 -0.169 0.000 1.814 202 E HA 0.080 4.431 4.350 0.001 0.000 0.264 202 E C -0.130 176.324 176.600 -0.244 0.000 1.179 202 E CA 0.020 56.039 56.400 -0.633 0.000 0.972 202 E CB 0.262 29.290 29.700 -1.121 0.000 1.077 202 E HN 0.481 nan 8.360 nan 0.000 0.417 203 W N 2.019 123.177 121.300 -0.237 0.000 4.502 203 W HA 0.170 4.830 4.660 0.000 0.000 0.167 203 W C -0.355 176.118 176.519 -0.076 0.000 3.449 203 W CA -0.329 56.964 57.345 -0.086 0.000 1.214 203 W CB -0.561 28.863 29.460 -0.060 0.000 2.088 203 W HN 0.094 nan 8.180 nan 0.000 0.386 204 Y N 1.099 121.144 120.300 -0.426 0.000 2.258 204 Y HA 0.178 4.728 4.550 0.001 0.000 0.345 204 Y C 0.054 175.870 175.900 -0.141 0.000 1.303 204 Y CA 0.164 58.042 58.100 -0.368 0.000 1.537 204 Y CB -0.063 38.031 38.460 -0.610 0.000 1.383 204 Y HN -0.129 nan 8.280 nan 0.000 0.606 205 Y N 0.983 121.485 120.300 0.337 0.000 2.594 205 Y HA 0.110 4.660 4.550 0.001 0.000 0.344 205 Y C 0.409 176.451 175.900 0.237 0.000 1.185 205 Y CA -0.228 58.085 58.100 0.355 0.000 1.565 205 Y CB -0.249 38.459 38.460 0.412 0.000 1.415 205 Y HN 0.432 nan 8.280 nan 0.000 0.488 206 E N 2.959 123.349 120.200 0.316 0.000 2.249 206 E HA 0.522 4.872 4.350 0.001 0.000 0.280 206 E C -0.841 175.906 176.600 0.245 0.000 1.016 206 E CA -0.650 55.903 56.400 0.255 0.000 0.830 206 E CB 1.035 30.966 29.700 0.385 0.000 1.081 206 E HN 0.435 nan 8.360 nan 0.000 0.395 207 V N 1.351 121.379 119.914 0.189 0.000 3.158 207 V HA 0.624 4.744 4.120 0.001 0.000 0.311 207 V C -0.552 175.618 176.094 0.127 0.000 1.181 207 V CA -0.984 61.411 62.300 0.159 0.000 1.054 207 V CB 1.649 33.557 31.823 0.142 0.000 1.085 207 V HN 0.628 nan 8.190 nan 0.000 0.446 208 I N 1.739 122.369 120.570 0.099 0.000 2.382 208 I HA 0.465 4.635 4.170 0.001 0.000 0.286 208 I C -0.564 175.573 176.117 0.033 0.000 1.002 208 I CA -0.446 60.906 61.300 0.086 0.000 1.135 208 I CB 1.672 39.730 38.000 0.098 0.000 1.288 208 I HN 0.504 nan 8.210 nan 0.000 0.448 209 I N 6.918 127.513 120.570 0.041 0.000 2.371 209 I HA 0.067 4.238 4.170 0.001 0.000 0.290 209 I C 1.206 177.356 176.117 0.056 0.000 1.028 209 I CA -0.134 61.154 61.300 -0.020 0.000 1.345 209 I CB 1.465 39.439 38.000 -0.044 0.000 1.407 209 I HN 0.502 nan 8.210 nan 0.000 0.501 210 V N 3.384 123.296 119.914 -0.003 0.000 3.661 210 V HA 0.374 4.494 4.120 0.001 0.000 0.271 210 V C 0.583 176.690 176.094 0.023 0.000 1.315 210 V CA 0.217 62.546 62.300 0.048 0.000 1.072 210 V CB -0.052 31.780 31.823 0.015 0.000 0.830 210 V HN 0.885 nan 8.190 nan 0.000 0.443 211 R N -0.500 119.926 120.500 -0.122 0.000 2.687 211 R HA 0.640 4.981 4.340 0.001 0.000 0.265 211 R C -2.535 173.530 176.300 -0.391 0.000 1.048 211 R CA -0.329 55.632 56.100 -0.232 0.000 0.884 211 R CB 2.538 32.586 30.300 -0.420 0.000 1.258 211 R HN 0.071 nan 8.270 nan 0.000 0.469 212 V N 2.347 121.984 119.914 -0.461 0.000 2.638 212 V HA 0.471 4.592 4.120 0.001 0.000 0.306 212 V C -0.824 175.183 176.094 -0.145 0.000 1.052 212 V CA -0.744 61.334 62.300 -0.371 0.000 0.885 212 V CB 2.003 33.447 31.823 -0.632 0.000 0.999 212 V HN 0.761 nan 8.190 nan 0.000 0.424 213 E N 3.646 123.817 120.200 -0.050 0.000 2.248 213 E HA 0.697 5.048 4.350 0.001 0.000 0.267 213 E C -1.527 175.071 176.600 -0.004 0.000 0.877 213 E CA -0.692 55.701 56.400 -0.011 0.000 0.759 213 E CB 2.859 32.587 29.700 0.047 0.000 1.182 213 E HN 0.546 nan 8.360 nan 0.000 0.418 214 I N 3.256 123.831 120.570 0.008 0.000 2.436 214 I HA 0.251 4.421 4.170 0.001 0.000 0.289 214 I C 0.581 176.728 176.117 0.051 0.000 1.010 214 I CA -0.228 61.092 61.300 0.034 0.000 1.098 214 I CB 1.368 39.383 38.000 0.025 0.000 1.266 214 I HN 0.554 nan 8.210 nan 0.000 0.434 215 N N 4.267 123.014 118.700 0.078 0.000 2.951 215 N HA -0.191 4.549 4.740 0.001 0.000 0.213 215 N C 0.840 176.383 175.510 0.055 0.000 0.877 215 N CA 1.949 55.044 53.050 0.076 0.000 1.042 215 N CB -0.629 37.897 38.487 0.064 0.000 1.005 215 N HN 1.158 nan 8.380 nan 0.000 0.604 216 G N -0.560 108.265 108.800 0.042 0.000 2.164 216 G HA2 -0.172 3.788 3.960 0.001 0.000 0.154 216 G HA3 -0.172 3.788 3.960 0.001 0.000 0.154 216 G C -0.496 174.413 174.900 0.016 0.000 1.014 216 G CA 0.217 45.336 45.100 0.033 0.000 0.683 216 G HN 0.425 nan 8.290 nan 0.000 0.500 217 Q N 0.763 120.570 119.800 0.011 0.000 2.333 217 Q HA 0.442 4.783 4.340 0.001 0.000 0.268 217 Q C -0.935 175.058 176.000 -0.012 0.000 1.007 217 Q CA -0.922 54.880 55.803 -0.002 0.000 0.810 217 Q CB 2.041 30.780 28.738 0.002 0.000 1.264 217 Q HN 0.240 nan 8.270 nan 0.000 0.452 218 D N 1.579 121.961 120.400 -0.031 0.000 2.472 218 D HA -0.075 4.566 4.640 0.001 0.000 0.237 218 D C 0.354 176.652 176.300 -0.004 0.000 1.141 218 D CA 0.054 54.030 54.000 -0.039 0.000 0.875 218 D CB 0.932 41.695 40.800 -0.062 0.000 1.192 218 D HN 0.371 nan 8.370 nan 0.000 0.450 219 L N 2.815 124.054 121.223 0.027 0.000 2.610 219 L HA 0.115 4.456 4.340 0.001 0.000 0.232 219 L C 0.998 177.907 176.870 0.065 0.000 1.149 219 L CA 0.737 55.615 54.840 0.062 0.000 0.872 219 L CB -0.908 41.229 42.059 0.129 0.000 0.992 219 L HN 0.633 nan 8.230 nan 0.000 0.447 220 K N -0.173 120.258 120.400 0.051 0.000 3.148 220 K HA -0.224 4.096 4.320 0.001 0.000 0.267 220 K C -0.214 176.384 176.600 -0.004 0.000 0.996 220 K CA 0.635 56.932 56.287 0.017 0.000 0.737 220 K CB -1.054 31.443 32.500 -0.004 0.000 1.308 220 K HN 0.320 nan 8.250 nan 0.000 0.470 221 M N -0.161 119.434 119.600 -0.008 0.000 2.724 221 M HA 0.209 4.690 4.480 0.001 0.000 0.310 221 M C 0.142 176.322 176.300 -0.199 0.000 1.217 221 M CA -1.013 54.206 55.300 -0.135 0.000 0.894 221 M CB 1.169 33.623 32.600 -0.242 0.000 1.719 221 M HN 0.002 nan 8.290 nan 0.000 0.479 222 D N 1.214 121.485 120.400 -0.214 0.000 2.487 222 D HA -0.008 4.633 4.640 0.001 0.000 0.243 222 D C 1.189 177.279 176.300 -0.350 0.000 1.154 222 D CA -0.090 53.791 54.000 -0.198 0.000 0.876 222 D CB 1.072 41.782 40.800 -0.150 0.000 1.161 222 D HN 0.844 nan 8.370 nan 0.000 0.478 223 c N 4.373 122.842 118.600 -0.218 0.000 2.403 223 c HA -0.095 4.475 4.570 0.001 0.000 0.282 223 c C 2.126 176.111 174.090 -0.175 0.000 1.297 223 c CA 0.273 56.498 56.329 -0.174 0.000 1.785 223 c CB -0.650 41.916 42.510 0.094 0.000 1.963 223 c HN 0.652 nan 8.230 nan 0.000 0.507 224 K N 0.765 121.099 120.400 -0.109 0.000 2.218 224 K HA -0.133 4.188 4.320 0.001 0.000 0.205 224 K C 2.046 178.592 176.600 -0.089 0.000 1.046 224 K CA 1.574 57.849 56.287 -0.021 0.000 0.933 224 K CB -0.211 32.313 32.500 0.041 0.000 0.728 224 K HN 0.612 nan 8.250 nan 0.000 0.454 225 E N -0.032 119.994 120.200 -0.290 0.000 2.268 225 E HA -0.145 4.206 4.350 0.001 0.000 0.195 225 E C 1.673 178.201 176.600 -0.121 0.000 0.995 225 E CA 1.071 57.314 56.400 -0.262 0.000 0.836 225 E CB -0.151 29.334 29.700 -0.358 0.000 0.763 225 E HN 0.550 nan 8.360 nan 0.000 0.491 226 Y N 0.591 120.911 120.300 0.035 0.000 2.439 226 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 226 Y C 1.323 177.249 175.900 0.044 0.000 1.130 226 Y CA 0.336 58.453 58.100 0.030 0.000 1.254 226 Y CB 0.247 38.712 38.460 0.008 0.000 1.000 226 Y HN -0.019 nan 8.280 nan 0.000 0.554 227 N N -1.060 117.750 118.700 0.184 0.000 2.351 227 N HA 0.010 4.751 4.740 0.001 0.000 0.254 227 N C -1.359 174.231 175.510 0.134 0.000 1.241 227 N CA -0.082 53.064 53.050 0.161 0.000 0.883 227 N CB 0.259 38.858 38.487 0.186 0.000 1.202 227 N HN 0.199 nan 8.380 nan 0.000 0.512 228 Y N 2.534 122.778 120.300 -0.093 0.000 2.369 228 Y HA 0.209 4.760 4.550 0.002 0.000 0.337 228 Y C 0.449 176.218 175.900 -0.217 0.000 0.961 228 Y CA -1.160 56.750 58.100 -0.317 0.000 1.186 228 Y CB 0.652 38.884 38.460 -0.380 0.000 1.139 228 Y HN -0.014 nan 8.280 nan 0.000 0.494 229 D N 3.954 123.926 120.400 -0.714 0.000 2.340 229 D HA 0.095 4.735 4.640 0.001 0.000 0.217 229 D C -0.440 175.894 176.300 0.055 0.000 1.081 229 D CA 0.134 53.843 54.000 -0.486 0.000 0.842 229 D CB 0.086 40.674 40.800 -0.352 0.000 0.934 229 D HN 0.617 nan 8.370 nan 0.000 0.511 230 K N -2.054 118.349 120.400 0.006 0.000 2.685 230 K HA 0.484 4.805 4.320 0.001 0.000 0.290 230 K C -1.765 174.843 176.600 0.013 0.000 1.018 230 K CA -0.777 55.566 56.287 0.094 0.000 0.860 230 K CB 0.944 33.515 32.500 0.118 0.000 1.498 230 K HN -0.178 nan 8.250 nan 0.000 0.390 231 S N 1.289 117.017 115.700 0.046 0.000 2.521 231 S HA 0.746 5.216 4.470 0.001 0.000 0.295 231 S C -0.548 174.062 174.600 0.016 0.000 1.098 231 S CA -0.819 57.393 58.200 0.020 0.000 0.999 231 S CB 0.743 63.977 63.200 0.057 0.000 1.034 231 S HN 0.586 nan 8.310 nan 0.000 0.483 232 I N -1.201 119.363 120.570 -0.010 0.000 3.095 232 I HA 0.758 4.929 4.170 0.001 0.000 0.310 232 I C -1.532 174.646 176.117 0.101 0.000 1.196 232 I CA -1.262 60.059 61.300 0.036 0.000 0.985 232 I CB 1.874 39.811 38.000 -0.105 0.000 1.250 232 I HN 0.277 nan 8.210 nan 0.000 0.446 233 V N 2.390 122.429 119.914 0.208 0.000 2.370 233 V HA 0.466 4.586 4.120 0.001 0.000 0.283 233 V C -1.064 175.192 176.094 0.270 0.000 1.023 233 V CA 0.097 62.534 62.300 0.229 0.000 0.857 233 V CB 1.135 33.096 31.823 0.230 0.000 0.985 233 V HN 0.772 nan 8.190 nan 0.000 0.443 234 D N 2.842 123.355 120.400 0.189 0.000 2.386 234 D HA 0.197 4.837 4.640 0.001 0.000 0.247 234 D C 0.886 177.254 176.300 0.114 0.000 1.336 234 D CA -0.105 53.989 54.000 0.157 0.000 0.976 234 D CB 1.868 42.736 40.800 0.113 0.000 1.257 234 D HN 0.461 nan 8.370 nan 0.000 0.570 235 S N 1.325 117.080 115.700 0.093 0.000 2.607 235 S HA 0.097 4.568 4.470 0.001 0.000 0.224 235 S C 1.618 176.246 174.600 0.047 0.000 0.969 235 S CA 0.431 58.666 58.200 0.059 0.000 0.927 235 S CB 0.199 63.399 63.200 0.000 0.000 0.772 235 S HN 0.383 nan 8.310 nan 0.000 0.533 236 G N 0.276 109.093 108.800 0.027 0.000 3.189 236 G HA2 0.316 4.277 3.960 0.001 0.000 0.225 236 G HA3 0.316 4.277 3.960 0.001 0.000 0.225 236 G C 0.008 174.914 174.900 0.010 0.000 1.159 236 G CA -0.188 44.905 45.100 -0.012 0.000 0.763 236 G HN 0.459 nan 8.290 nan 0.000 0.549 237 T N 0.029 114.608 114.554 0.043 0.000 2.797 237 T HA 0.366 4.717 4.350 0.001 0.000 0.279 237 T C 1.279 176.014 174.700 0.058 0.000 0.991 237 T CA -0.335 61.789 62.100 0.041 0.000 0.979 237 T CB 2.034 70.923 68.868 0.036 0.000 0.943 237 T HN -0.049 nan 8.240 nan 0.000 0.444 238 T N 3.245 117.831 114.554 0.053 0.000 2.701 238 T HA -0.019 4.332 4.350 0.001 0.000 0.263 238 T C 1.140 175.873 174.700 0.054 0.000 1.040 238 T CA 1.077 63.217 62.100 0.066 0.000 1.147 238 T CB -0.091 68.810 68.868 0.054 0.000 0.865 238 T HN 0.399 nan 8.240 nan 0.000 0.426 239 N N 0.831 119.547 118.700 0.027 0.000 2.413 239 N HA 0.394 5.135 4.740 0.001 0.000 0.266 239 N C -0.748 174.767 175.510 0.009 0.000 1.238 239 N CA -0.724 52.330 53.050 0.005 0.000 0.972 239 N CB 0.230 38.700 38.487 -0.028 0.000 1.210 239 N HN 0.096 nan 8.380 nan 0.000 0.547 240 L N 0.882 122.100 121.223 -0.009 0.000 2.281 240 L HA 0.355 4.696 4.340 0.001 0.000 0.285 240 L C -0.362 176.498 176.870 -0.017 0.000 1.074 240 L CA 0.003 54.840 54.840 -0.005 0.000 0.817 240 L CB 0.027 42.079 42.059 -0.011 0.000 1.168 240 L HN 0.370 nan 8.230 nan 0.000 0.434 241 R N 6.140 126.633 120.500 -0.011 0.000 2.562 241 R HA 0.701 5.041 4.340 0.001 0.000 0.298 241 R C -1.348 174.957 176.300 0.008 0.000 0.961 241 R CA -0.885 55.200 56.100 -0.025 0.000 0.881 241 R CB 1.687 31.953 30.300 -0.055 0.000 1.159 241 R HN 0.605 nan 8.270 nan 0.000 0.450 242 L N 3.229 124.481 121.223 0.048 0.000 2.386 242 L HA 0.484 4.824 4.340 0.001 0.000 0.271 242 L C -2.340 174.587 176.870 0.093 0.000 0.993 242 L CA -2.681 52.223 54.840 0.106 0.000 0.819 242 L CB 2.425 44.609 42.059 0.207 0.000 1.294 242 L HN 0.265 nan 8.230 nan 0.000 0.414 243 P HA -0.060 nan 4.420 nan 0.000 0.267 243 P C 0.252 177.629 177.300 0.129 0.000 1.201 243 P CA -0.168 62.988 63.100 0.094 0.000 0.775 243 P CB 0.610 32.398 31.700 0.148 0.000 0.854 244 K N 2.674 123.136 120.400 0.105 0.000 2.044 244 K HA -0.251 4.070 4.320 0.001 0.000 0.210 244 K C 1.597 178.296 176.600 0.165 0.000 1.049 244 K CA 1.985 58.347 56.287 0.124 0.000 0.927 244 K CB -0.324 32.222 32.500 0.077 0.000 0.713 244 K HN 0.091 nan 8.250 nan 0.000 0.443 245 K N 0.324 120.787 120.400 0.105 0.000 2.280 245 K HA -0.046 4.275 4.320 0.001 0.000 0.202 245 K C 1.758 178.409 176.600 0.084 0.000 1.047 245 K CA 0.907 57.234 56.287 0.066 0.000 0.942 245 K CB 0.206 32.704 32.500 -0.003 0.000 0.739 245 K HN 0.072 nan 8.250 nan 0.000 0.457 246 V N -0.247 119.748 119.914 0.135 0.000 2.685 246 V HA -0.066 4.055 4.120 0.001 0.000 0.244 246 V C 1.652 177.847 176.094 0.169 0.000 1.054 246 V CA 0.873 63.270 62.300 0.160 0.000 1.076 246 V CB -0.447 31.512 31.823 0.227 0.000 0.725 246 V HN 0.231 nan 8.190 nan 0.000 0.467 247 F N 1.792 121.774 119.950 0.053 0.000 2.069 247 F HA -0.202 4.325 4.527 0.001 0.000 0.298 247 F C 2.279 178.111 175.800 0.053 0.000 1.113 247 F CA 2.273 60.305 58.000 0.054 0.000 1.214 247 F CB -0.189 38.843 39.000 0.055 0.000 0.978 247 F HN 0.187 nan 8.300 nan 0.000 0.474 248 E N 0.325 120.591 120.200 0.109 0.000 2.023 248 E HA -0.250 4.100 4.350 0.001 0.000 0.196 248 E C 2.402 178.942 176.600 -0.100 0.000 1.003 248 E CA 1.447 57.831 56.400 -0.026 0.000 0.809 248 E CB -0.672 29.066 29.700 0.063 0.000 0.755 248 E HN 0.480 nan 8.360 nan 0.000 0.449 249 A N 1.305 124.104 122.820 -0.034 0.000 1.903 249 A HA -0.288 4.033 4.320 0.001 0.000 0.219 249 A C 2.369 179.909 177.584 -0.073 0.000 1.191 249 A CA 2.345 54.359 52.037 -0.037 0.000 0.638 249 A CB -0.988 18.019 19.000 0.012 0.000 0.823 249 A HN 0.340 nan 8.150 nan 0.000 0.451 250 A N -0.937 121.832 122.820 -0.086 0.000 1.855 250 A HA 0.049 4.370 4.320 0.001 0.000 0.215 250 A C 2.261 179.741 177.584 -0.174 0.000 1.191 250 A CA 1.712 53.686 52.037 -0.105 0.000 0.613 250 A CB -1.070 17.878 19.000 -0.086 0.000 0.829 250 A HN 0.428 nan 8.150 nan 0.000 0.442 251 V N 0.661 120.374 119.914 -0.335 0.000 2.252 251 V HA -0.352 3.768 4.120 0.001 0.000 0.249 251 V C 2.583 178.430 176.094 -0.412 0.000 1.056 251 V CA 2.639 64.684 62.300 -0.425 0.000 1.022 251 V CB -0.763 30.687 31.823 -0.623 0.000 0.641 251 V HN 0.760 nan 8.190 nan 0.000 0.445 252 K N -0.070 120.142 120.400 -0.313 0.000 2.015 252 K HA -0.298 4.023 4.320 0.001 0.000 0.216 252 K C 2.440 178.937 176.600 -0.173 0.000 1.052 252 K CA 2.368 58.512 56.287 -0.238 0.000 0.937 252 K CB -0.570 31.838 32.500 -0.155 0.000 0.719 252 K HN 0.379 nan 8.250 nan 0.000 0.446 253 S N 0.074 115.706 115.700 -0.113 0.000 2.383 253 S HA -0.105 4.366 4.470 0.001 0.000 0.229 253 S C 1.866 176.451 174.600 -0.026 0.000 1.030 253 S CA 1.417 59.584 58.200 -0.055 0.000 1.002 253 S CB -0.280 62.904 63.200 -0.028 0.000 0.829 253 S HN 0.390 nan 8.310 nan 0.000 0.467 254 I N 0.579 121.128 120.570 -0.034 0.000 2.406 254 I HA -0.092 4.079 4.170 0.001 0.000 0.249 254 I C 2.498 178.658 176.117 0.072 0.000 1.122 254 I CA 0.806 62.162 61.300 0.094 0.000 1.431 254 I CB -0.231 37.889 38.000 0.200 0.000 1.087 254 I HN 0.199 nan 8.210 nan 0.000 0.424 255 K N 1.326 121.596 120.400 -0.217 0.000 1.991 255 K HA -0.146 4.175 4.320 0.001 0.000 0.212 255 K C 1.965 178.543 176.600 -0.035 0.000 1.049 255 K CA 1.738 57.885 56.287 -0.233 0.000 0.932 255 K CB -0.350 31.871 32.500 -0.465 0.000 0.717 255 K HN 0.273 nan 8.250 nan 0.000 0.441 256 A N 0.262 123.045 122.820 -0.062 0.000 2.263 256 A HA 0.071 4.392 4.320 0.001 0.000 0.205 256 A C 1.607 179.193 177.584 0.004 0.000 1.226 256 A CA 1.324 53.345 52.037 -0.027 0.000 0.810 256 A CB -0.425 18.551 19.000 -0.041 0.000 0.784 256 A HN 0.385 nan 8.150 nan 0.000 0.486 257 A N -0.689 122.153 122.820 0.035 0.000 2.226 257 A HA 0.314 4.635 4.320 0.001 0.000 0.207 257 A C 1.328 178.921 177.584 0.016 0.000 1.293 257 A CA 0.776 52.838 52.037 0.042 0.000 0.968 257 A CB -0.163 18.887 19.000 0.084 0.000 1.044 257 A HN 0.904 nan 8.150 nan 0.000 0.493 258 S N 0.119 115.851 115.700 0.053 0.000 3.681 258 S HA 0.413 4.884 4.470 0.001 0.000 0.203 258 S C 0.521 175.161 174.600 0.067 0.000 1.408 258 S CA 0.249 58.438 58.200 -0.018 0.000 0.942 258 S CB 0.467 63.659 63.200 -0.013 0.000 1.437 258 S HN 0.172 nan 8.310 nan 0.000 0.482 259 S N 2.360 118.061 115.700 0.001 0.000 2.341 259 S HA -0.056 4.415 4.470 0.001 0.000 0.216 259 S C 2.085 176.666 174.600 -0.032 0.000 1.034 259 S CA 1.399 59.597 58.200 -0.005 0.000 0.964 259 S CB -0.704 62.486 63.200 -0.016 0.000 0.882 259 S HN 0.945 nan 8.310 nan 0.000 0.469 260 T N 1.238 115.762 114.554 -0.050 0.000 3.003 260 T HA -0.081 4.269 4.350 0.001 0.000 0.270 260 T C 0.321 174.968 174.700 -0.088 0.000 1.153 260 T CA 0.966 63.029 62.100 -0.062 0.000 1.089 260 T CB -0.381 68.450 68.868 -0.061 0.000 0.838 260 T HN 0.409 nan 8.240 nan 0.000 0.562 261 E N 1.000 121.127 120.200 -0.122 0.000 2.343 261 E HA 0.493 4.843 4.350 0.001 0.000 0.270 261 E C -0.853 175.518 176.600 -0.382 0.000 0.895 261 E CA -1.201 55.023 56.400 -0.293 0.000 0.767 261 E CB 1.793 31.283 29.700 -0.351 0.000 1.248 261 E HN 0.189 nan 8.360 nan 0.000 0.440 262 K N 1.429 121.515 120.400 -0.523 0.000 2.378 262 K HA 0.560 4.881 4.320 0.001 0.000 0.252 262 K C -1.183 175.132 176.600 -0.477 0.000 0.931 262 K CA -0.647 55.456 56.287 -0.306 0.000 0.794 262 K CB 1.095 33.533 32.500 -0.103 0.000 1.181 262 K HN 0.367 nan 8.250 nan 0.000 0.425 263 F N 1.766 121.819 119.950 0.173 0.000 2.532 263 F HA 0.362 4.889 4.527 0.001 0.000 0.321 263 F C -1.844 174.031 175.800 0.126 0.000 1.089 263 F CA -2.179 55.828 58.000 0.011 0.000 0.926 263 F CB 1.705 40.509 39.000 -0.327 0.000 1.168 263 F HN 0.346 nan 8.300 nan 0.000 0.459 264 P HA -0.042 nan 4.420 nan 0.000 0.261 264 P C -0.008 177.469 177.300 0.296 0.000 1.173 264 P CA 0.317 63.531 63.100 0.191 0.000 0.760 264 P CB 0.637 32.408 31.700 0.118 0.000 0.783 265 D N 2.325 122.911 120.400 0.311 0.000 2.397 265 D HA -0.118 4.522 4.640 0.001 0.000 0.219 265 D C 1.919 178.398 176.300 0.298 0.000 0.975 265 D CA 1.695 55.911 54.000 0.361 0.000 0.940 265 D CB -0.313 40.629 40.800 0.237 0.000 0.884 265 D HN 0.614 nan 8.370 nan 0.000 0.505 266 G N -1.187 107.744 108.800 0.220 0.000 2.796 266 G HA2 -0.091 3.870 3.960 0.001 0.000 0.210 266 G HA3 -0.091 3.870 3.960 0.001 0.000 0.210 266 G C 1.175 176.160 174.900 0.141 0.000 1.146 266 G CA -0.293 44.906 45.100 0.165 0.000 0.779 266 G HN 0.294 nan 8.290 nan 0.000 0.535 267 F N 0.725 120.633 119.950 -0.069 0.000 2.128 267 F HA 0.038 4.566 4.527 0.001 0.000 0.295 267 F C 2.067 177.724 175.800 -0.238 0.000 1.100 267 F CA 1.061 58.916 58.000 -0.241 0.000 1.260 267 F CB -0.185 38.513 39.000 -0.503 0.000 1.009 267 F HN 0.199 nan 8.300 nan 0.000 0.476 268 W N -0.088 121.185 121.300 -0.045 0.000 2.421 268 W HA -0.097 4.565 4.660 0.002 0.000 0.270 268 W C 1.285 177.910 176.519 0.176 0.000 1.233 268 W CA -0.110 57.138 57.345 -0.163 0.000 1.226 268 W CB -0.412 29.008 29.460 -0.066 0.000 1.121 268 W HN 0.001 nan 8.180 nan 0.000 0.579 269 L N 0.255 121.665 121.223 0.313 0.000 2.628 269 L HA 0.351 4.692 4.340 0.001 0.000 0.229 269 L C 1.880 178.851 176.870 0.170 0.000 1.137 269 L CA 0.704 55.710 54.840 0.277 0.000 0.909 269 L CB -0.784 41.396 42.059 0.201 0.000 1.137 269 L HN 0.209 nan 8.230 nan 0.000 0.470 270 G N -0.224 108.647 108.800 0.118 0.000 2.166 270 G HA2 -0.370 3.591 3.960 0.001 0.000 0.260 270 G HA3 -0.370 3.591 3.960 0.001 0.000 0.260 270 G C 1.124 176.052 174.900 0.046 0.000 0.986 270 G CA 0.885 46.018 45.100 0.054 0.000 0.683 270 G HN 0.443 nan 8.290 nan 0.000 0.527 271 E N -0.736 119.499 120.200 0.060 0.000 2.170 271 E HA 0.094 4.445 4.350 0.001 0.000 0.191 271 E C 1.258 177.894 176.600 0.059 0.000 0.981 271 E CA 0.892 57.327 56.400 0.057 0.000 0.830 271 E CB 0.220 29.958 29.700 0.063 0.000 0.775 271 E HN 0.624 nan 8.360 nan 0.000 0.470 272 Q N 0.851 120.695 119.800 0.073 0.000 2.337 272 Q HA 0.295 4.636 4.340 0.001 0.000 0.270 272 Q C -1.241 174.835 176.000 0.128 0.000 1.043 272 Q CA -0.813 55.041 55.803 0.085 0.000 0.794 272 Q CB 1.216 30.006 28.738 0.088 0.000 1.281 272 Q HN -0.027 nan 8.270 nan 0.000 0.446 273 L N 1.921 123.195 121.223 0.085 0.000 2.476 273 L HA 0.405 4.746 4.340 0.001 0.000 0.255 273 L C -0.338 176.541 176.870 0.016 0.000 1.218 273 L CA -0.081 54.805 54.840 0.077 0.000 0.819 273 L CB 0.814 42.879 42.059 0.010 0.000 1.119 273 L HN 0.382 nan 8.230 nan 0.000 0.485 274 V N -0.421 119.454 119.914 -0.064 0.000 2.623 274 V HA 0.438 4.558 4.120 0.001 0.000 0.304 274 V C -0.736 175.154 176.094 -0.339 0.000 1.054 274 V CA -0.649 61.464 62.300 -0.312 0.000 0.882 274 V CB 1.813 33.267 31.823 -0.614 0.000 1.002 274 V HN 0.872 nan 8.190 nan 0.000 0.424 275 c N 3.916 122.270 118.600 -0.411 0.000 2.562 275 c HA 0.740 5.310 4.570 0.001 0.000 0.332 275 c C -0.569 173.261 174.090 -0.432 0.000 1.201 275 c CA -0.764 55.385 56.329 -0.300 0.000 1.803 275 c CB 1.711 44.119 42.510 -0.170 0.000 2.328 275 c HN 0.864 nan 8.230 nan 0.000 0.500 276 W N 0.408 121.702 121.300 -0.010 0.000 2.975 276 W HA 0.389 5.050 4.660 0.001 0.000 0.342 276 W C -0.221 176.289 176.519 -0.015 0.000 1.168 276 W CA -0.466 56.878 57.345 -0.003 0.000 1.141 276 W CB 1.067 30.532 29.460 0.008 0.000 1.445 276 W HN 0.628 nan 8.180 nan 0.000 0.560 277 Q N 1.546 121.489 119.800 0.237 0.000 2.300 277 Q HA 0.261 4.602 4.340 0.001 0.000 0.280 277 Q C 0.280 176.357 176.000 0.128 0.000 1.033 277 Q CA 0.119 55.999 55.803 0.128 0.000 0.903 277 Q CB 0.927 29.722 28.738 0.094 0.000 1.195 277 Q HN 0.469 nan 8.270 nan 0.000 0.386 278 A N 3.286 126.157 122.820 0.085 0.000 2.600 278 A HA 0.174 4.494 4.320 0.001 0.000 0.253 278 A C 1.227 178.860 177.584 0.082 0.000 0.997 278 A CA 1.053 53.136 52.037 0.077 0.000 0.820 278 A CB -0.840 18.188 19.000 0.048 0.000 0.888 278 A HN 1.334 nan 8.150 nan 0.000 0.508 279 G N 1.672 110.533 108.800 0.102 0.000 2.162 279 G HA2 -0.248 3.712 3.960 0.001 0.000 0.260 279 G HA3 -0.248 3.712 3.960 0.001 0.000 0.260 279 G C 0.884 175.823 174.900 0.064 0.000 0.976 279 G CA 1.330 46.486 45.100 0.094 0.000 0.655 279 G HN 2.276 nan 8.290 nan 0.000 0.533 280 T N -2.189 112.386 114.554 0.035 0.000 3.010 280 T HA 0.312 4.662 4.350 0.001 0.000 0.257 280 T C 1.093 175.663 174.700 -0.216 0.000 1.020 280 T CA 1.119 63.199 62.100 -0.033 0.000 0.938 280 T CB -0.012 68.860 68.868 0.008 0.000 1.049 280 T HN 0.832 nan 8.240 nan 0.000 0.522 281 T N 5.366 119.738 114.554 -0.304 0.000 2.588 281 T HA 0.043 4.394 4.350 0.001 0.000 0.236 281 T C -2.187 171.863 174.700 -1.082 0.000 1.027 281 T CA -0.313 61.270 62.100 -0.862 0.000 1.167 281 T CB 0.086 68.483 68.868 -0.785 0.000 1.014 281 T HN 0.313 nan 8.240 nan 0.000 0.476 282 P HA 0.156 nan 4.420 nan 0.000 0.212 282 P C 0.356 177.447 177.300 -0.348 0.000 1.816 282 P CA -0.492 62.220 63.100 -0.646 0.000 0.944 282 P CB -0.316 31.025 31.700 -0.599 0.000 1.896 283 W N 1.778 123.012 121.300 -0.110 0.000 2.305 283 W HA -0.280 4.381 4.660 0.001 0.000 0.308 283 W C 1.709 178.286 176.519 0.097 0.000 1.226 283 W CA 1.424 58.784 57.345 0.025 0.000 1.253 283 W CB -1.406 28.040 29.460 -0.024 0.000 1.146 283 W HN 0.246 nan 8.180 nan 0.000 0.507 284 N N 1.099 119.935 118.700 0.226 0.000 2.573 284 N HA -0.128 4.613 4.740 0.001 0.000 0.187 284 N C 1.304 176.839 175.510 0.041 0.000 1.107 284 N CA 1.541 54.673 53.050 0.136 0.000 0.918 284 N CB -1.317 37.203 38.487 0.056 0.000 0.966 284 N HN 0.446 nan 8.380 nan 0.000 0.448 285 I N -4.245 116.287 120.570 -0.063 0.000 3.578 285 I HA 0.265 4.436 4.170 0.001 0.000 0.295 285 I C -0.566 175.417 176.117 -0.224 0.000 1.280 285 I CA -0.135 61.051 61.300 -0.190 0.000 1.347 285 I CB -0.179 37.631 38.000 -0.316 0.000 1.051 285 I HN -0.246 nan 8.210 nan 0.000 0.460 286 F N 3.784 123.842 119.950 0.181 0.000 2.408 286 F HA 0.571 5.099 4.527 0.001 0.000 0.344 286 F C -2.086 173.874 175.800 0.267 0.000 1.112 286 F CA -2.899 55.270 58.000 0.282 0.000 1.096 286 F CB 0.389 39.586 39.000 0.329 0.000 1.129 286 F HN -0.123 nan 8.300 nan 0.000 0.486 287 P HA 0.229 nan 4.420 nan 0.000 0.274 287 P C -0.762 176.767 177.300 0.381 0.000 1.246 287 P CA -0.398 62.898 63.100 0.327 0.000 0.795 287 P CB 0.953 32.800 31.700 0.246 0.000 1.006 288 V N -1.183 118.883 119.914 0.253 0.000 2.743 288 V HA 0.533 4.653 4.120 0.001 0.000 0.301 288 V C 0.113 176.323 176.094 0.193 0.000 1.057 288 V CA -0.654 61.785 62.300 0.232 0.000 1.006 288 V CB 0.528 32.436 31.823 0.142 0.000 1.024 288 V HN 0.278 nan 8.190 nan 0.000 0.473 289 I N 2.256 122.934 120.570 0.180 0.000 2.433 289 I HA 0.491 4.662 4.170 0.001 0.000 0.292 289 I C 0.017 176.138 176.117 0.006 0.000 1.001 289 I CA -0.196 61.150 61.300 0.076 0.000 1.119 289 I CB 2.021 40.053 38.000 0.055 0.000 1.289 289 I HN 0.664 nan 8.210 nan 0.000 0.438 290 S N 6.598 122.262 115.700 -0.059 0.000 2.478 290 S HA 0.603 5.074 4.470 0.001 0.000 0.312 290 S C -0.460 174.007 174.600 -0.221 0.000 1.094 290 S CA -0.589 57.505 58.200 -0.177 0.000 1.081 290 S CB 1.068 64.140 63.200 -0.213 0.000 1.007 290 S HN 0.338 nan 8.310 nan 0.000 0.475 291 L N 4.046 125.074 121.223 -0.325 0.000 2.272 291 L HA 0.474 4.815 4.340 0.001 0.000 0.289 291 L C -1.170 175.400 176.870 -0.501 0.000 1.032 291 L CA -0.761 53.876 54.840 -0.339 0.000 0.810 291 L CB 0.529 42.389 42.059 -0.331 0.000 1.205 291 L HN 0.605 nan 8.230 nan 0.000 0.422 292 Y N 3.993 124.013 120.300 -0.467 0.000 2.336 292 Y HA 0.429 4.981 4.550 0.004 0.000 0.335 292 Y C 0.203 175.801 175.900 -0.503 0.000 1.046 292 Y CA -0.242 57.550 58.100 -0.514 0.000 1.198 292 Y CB 0.929 39.141 38.460 -0.414 0.000 1.182 292 Y HN 0.375 nan 8.280 nan 0.000 0.502 293 L N 4.329 125.183 121.223 -0.614 0.000 2.331 293 L HA 0.464 4.804 4.340 0.001 0.000 0.275 293 L C 0.177 176.863 176.870 -0.307 0.000 1.022 293 L CA -1.040 53.480 54.840 -0.534 0.000 0.812 293 L CB 1.609 43.158 42.059 -0.850 0.000 1.257 293 L HN 0.626 nan 8.230 nan 0.000 0.435 294 M N 1.293 120.850 119.600 -0.072 0.000 2.250 294 M HA 0.205 4.685 4.480 0.001 0.000 0.337 294 M C 0.389 176.811 176.300 0.203 0.000 1.161 294 M CA 0.472 55.809 55.300 0.063 0.000 1.088 294 M CB 0.754 33.406 32.600 0.086 0.000 1.639 294 M HN 0.730 nan 8.290 nan 0.000 0.447 295 G N 2.947 111.909 108.800 0.270 0.000 2.828 295 G HA2 0.316 4.276 3.960 0.001 0.000 0.244 295 G HA3 0.316 4.276 3.960 0.001 0.000 0.244 295 G C -0.167 174.896 174.900 0.272 0.000 1.365 295 G CA -0.338 45.006 45.100 0.407 0.000 1.041 295 G HN 0.855 nan 8.290 nan 0.000 0.560 296 E N -1.775 118.572 120.200 0.244 0.000 2.415 296 E HA 0.212 4.563 4.350 0.001 0.000 0.197 296 E C 0.144 176.810 176.600 0.110 0.000 1.007 296 E CA -0.020 56.469 56.400 0.149 0.000 0.890 296 E CB 1.018 30.780 29.700 0.104 0.000 0.891 296 E HN 0.033 nan 8.360 nan 0.000 0.496 297 V N 1.016 121.007 119.914 0.127 0.000 2.919 297 V HA 0.149 4.270 4.120 0.001 0.000 0.316 297 V C 0.035 176.188 176.094 0.099 0.000 1.077 297 V CA -0.751 61.607 62.300 0.096 0.000 0.977 297 V CB 2.203 34.084 31.823 0.097 0.000 1.039 297 V HN 0.030 nan 8.190 nan 0.000 0.441 298 T N 4.397 118.995 114.554 0.075 0.000 2.905 298 T HA 0.029 4.380 4.350 0.001 0.000 0.299 298 T C 0.770 175.516 174.700 0.075 0.000 1.024 298 T CA 0.544 62.685 62.100 0.067 0.000 1.151 298 T CB -0.307 68.591 68.868 0.050 0.000 0.987 298 T HN 0.811 nan 8.240 nan 0.000 0.535 299 N N 0.978 119.723 118.700 0.074 0.000 2.708 299 N HA -0.158 4.582 4.740 0.001 0.000 0.251 299 N C -0.117 175.456 175.510 0.103 0.000 1.123 299 N CA 0.896 53.992 53.050 0.076 0.000 0.739 299 N CB -0.541 37.982 38.487 0.060 0.000 1.113 299 N HN 0.722 nan 8.380 nan 0.000 0.561 300 Q N 0.977 120.857 119.800 0.132 0.000 2.316 300 Q HA 0.523 4.863 4.340 0.001 0.000 0.264 300 Q C -0.380 175.754 176.000 0.224 0.000 0.987 300 Q CA -0.225 55.688 55.803 0.183 0.000 0.852 300 Q CB 1.561 30.419 28.738 0.201 0.000 1.287 300 Q HN 0.313 nan 8.270 nan 0.000 0.448 301 S N 2.892 118.742 115.700 0.251 0.000 2.751 301 S HA 0.901 5.372 4.470 0.001 0.000 0.310 301 S C -0.491 174.300 174.600 0.318 0.000 1.128 301 S CA -0.642 57.696 58.200 0.231 0.000 0.931 301 S CB 1.281 64.565 63.200 0.140 0.000 1.177 301 S HN 0.577 nan 8.310 nan 0.000 0.530 302 F N -1.662 118.301 119.950 0.022 0.000 2.754 302 F HA 0.869 5.396 4.527 0.001 0.000 0.320 302 F C -0.830 174.745 175.800 -0.376 0.000 1.156 302 F CA -1.413 56.464 58.000 -0.205 0.000 0.950 302 F CB 1.232 39.837 39.000 -0.659 0.000 1.388 302 F HN 0.926 nan 8.300 nan 0.000 0.485 303 R N 1.490 121.663 120.500 -0.546 0.000 2.795 303 R HA 0.841 5.182 4.340 0.001 0.000 0.275 303 R C -1.574 174.381 176.300 -0.575 0.000 0.981 303 R CA -0.968 54.584 56.100 -0.914 0.000 0.917 303 R CB 2.558 31.995 30.300 -1.438 0.000 1.202 303 R HN 0.970 nan 8.270 nan 0.000 0.469 304 I N -0.856 119.337 120.570 -0.628 0.000 2.441 304 I HA 0.532 4.702 4.170 0.001 0.000 0.295 304 I C -0.953 175.020 176.117 -0.239 0.000 0.994 304 I CA -0.745 60.268 61.300 -0.479 0.000 1.144 304 I CB 2.471 39.945 38.000 -0.875 0.000 1.314 304 I HN 0.494 nan 8.210 nan 0.000 0.445 305 T N 6.857 121.417 114.554 0.009 0.000 2.807 305 T HA 0.607 4.957 4.350 0.001 0.000 0.279 305 T C -0.266 174.544 174.700 0.184 0.000 0.993 305 T CA -0.248 61.881 62.100 0.048 0.000 0.970 305 T CB 1.360 70.241 68.868 0.021 0.000 0.950 305 T HN 0.417 nan 8.240 nan 0.000 0.441 306 I N 3.852 124.509 120.570 0.145 0.000 2.330 306 I HA 0.338 4.509 4.170 0.001 0.000 0.289 306 I C 0.046 176.235 176.117 0.120 0.000 1.001 306 I CA -0.605 60.787 61.300 0.153 0.000 1.193 306 I CB 1.025 39.144 38.000 0.199 0.000 1.345 306 I HN 0.375 nan 8.210 nan 0.000 0.461 307 L N 8.388 129.605 121.223 -0.009 0.000 2.452 307 L HA 0.215 4.556 4.340 0.001 0.000 0.267 307 L C -0.999 175.655 176.870 -0.360 0.000 1.188 307 L CA -1.373 53.403 54.840 -0.106 0.000 0.821 307 L CB 0.308 42.266 42.059 -0.168 0.000 1.102 307 L HN 0.414 nan 8.230 nan 0.000 0.470 308 P HA -0.220 nan 4.420 nan 0.000 0.217 308 P C 0.927 177.850 177.300 -0.628 0.000 1.148 308 P CA 1.278 63.737 63.100 -1.068 0.000 0.834 308 P CB 0.197 31.744 31.700 -0.254 0.000 0.783 309 Q N -0.555 118.865 119.800 -0.634 0.000 2.439 309 Q HA -0.143 4.197 4.340 0.001 0.000 0.211 309 Q C 2.232 178.048 176.000 -0.307 0.000 0.978 309 Q CA 1.382 56.767 55.803 -0.695 0.000 0.897 309 Q CB -0.525 27.729 28.738 -0.807 0.000 0.956 309 Q HN 0.492 nan 8.270 nan 0.000 0.483 310 Q N -1.710 117.934 119.800 -0.259 0.000 2.287 310 Q HA -0.015 4.326 4.340 0.001 0.000 0.201 310 Q C 1.129 177.119 176.000 -0.016 0.000 0.946 310 Q CA 0.713 56.460 55.803 -0.092 0.000 0.868 310 Q CB 0.133 28.841 28.738 -0.049 0.000 0.967 310 Q HN 0.653 nan 8.270 nan 0.000 0.516 311 Y N -0.797 119.494 120.300 -0.016 0.000 2.490 311 Y HA 0.338 4.889 4.550 0.001 0.000 0.281 311 Y C 0.107 175.990 175.900 -0.027 0.000 1.174 311 Y CA -0.142 57.929 58.100 -0.048 0.000 1.295 311 Y CB -0.013 38.401 38.460 -0.077 0.000 1.062 311 Y HN -0.160 nan 8.280 nan 0.000 0.522 312 L N 3.275 124.496 121.223 -0.003 0.000 2.277 312 L HA 0.438 4.779 4.340 0.001 0.000 0.284 312 L C 0.003 176.983 176.870 0.182 0.000 1.028 312 L CA -0.523 54.376 54.840 0.099 0.000 0.835 312 L CB 1.200 43.199 42.059 -0.099 0.000 1.215 312 L HN 0.123 nan 8.230 nan 0.000 0.425 313 R N 5.956 126.600 120.500 0.241 0.000 2.254 313 R HA 0.382 4.722 4.340 0.001 0.000 0.318 313 R C -2.378 174.131 176.300 0.349 0.000 1.031 313 R CA -1.523 54.719 56.100 0.238 0.000 0.905 313 R CB 1.300 31.687 30.300 0.145 0.000 1.050 313 R HN 0.241 nan 8.270 nan 0.000 0.456 314 P HA 0.057 nan 4.420 nan 0.000 0.276 314 P C -0.850 176.506 177.300 0.092 0.000 1.243 314 P CA -0.039 63.234 63.100 0.288 0.000 0.768 314 P CB 1.308 33.165 31.700 0.262 0.000 0.856 324 D N 1.226 121.623 120.400 -0.005 0.000 2.249 324 D HA 0.423 5.063 4.640 0.001 0.000 0.246 324 D C -0.121 175.983 176.300 -0.327 0.000 1.114 324 D CA 0.132 54.065 54.000 -0.112 0.000 0.854 324 D CB 1.483 42.316 40.800 0.055 0.000 1.132 324 D HN 0.334 nan 8.370 nan 0.000 0.461 325 c N 2.831 121.060 118.600 -0.618 0.000 2.563 325 c HA 0.636 5.207 4.570 0.001 0.000 0.314 325 c C -0.826 172.802 174.090 -0.770 0.000 1.199 325 c CA -0.831 55.166 56.329 -0.553 0.000 1.564 325 c CB 0.113 42.479 42.510 -0.239 0.000 2.173 325 c HN 0.540 nan 8.230 nan 0.000 0.485 326 Y N 0.169 120.529 120.300 0.099 0.000 2.534 326 Y HA 0.524 5.075 4.550 0.002 0.000 0.345 326 Y C 0.057 176.063 175.900 0.177 0.000 1.031 326 Y CA -0.910 57.279 58.100 0.149 0.000 1.022 326 Y CB 1.314 39.897 38.460 0.204 0.000 1.292 326 Y HN 0.423 nan 8.280 nan 0.000 0.459 327 K N 1.733 122.321 120.400 0.315 0.000 2.164 327 K HA 0.350 4.671 4.320 0.001 0.000 0.258 327 K C -1.326 175.379 176.600 0.174 0.000 0.951 327 K CA -0.909 55.504 56.287 0.211 0.000 0.844 327 K CB 1.601 34.172 32.500 0.118 0.000 1.099 327 K HN 0.556 nan 8.250 nan 0.000 0.435 328 F N 1.788 121.545 119.950 -0.323 0.000 2.467 328 F HA 0.184 4.711 4.527 0.001 0.000 0.362 328 F C 0.333 176.056 175.800 -0.128 0.000 1.090 328 F CA -0.476 57.266 58.000 -0.429 0.000 1.202 328 F CB 0.710 39.069 39.000 -1.069 0.000 1.113 328 F HN 0.583 nan 8.300 nan 0.000 0.541 329 A N 7.929 130.583 122.820 -0.277 0.000 2.827 329 A HA 0.455 4.775 4.320 0.001 0.000 0.300 329 A C -0.237 177.160 177.584 -0.311 0.000 1.237 329 A CA -0.281 51.647 52.037 -0.181 0.000 0.964 329 A CB -0.948 18.038 19.000 -0.023 0.000 1.143 329 A HN 0.604 nan 8.150 nan 0.000 0.554 330 I N 0.850 121.013 120.570 -0.679 0.000 2.436 330 I HA 0.459 4.630 4.170 0.001 0.000 0.289 330 I C 0.070 176.172 176.117 -0.025 0.000 1.010 330 I CA -0.455 60.583 61.300 -0.437 0.000 1.098 330 I CB 2.112 39.717 38.000 -0.658 0.000 1.266 330 I HN 0.246 nan 8.210 nan 0.000 0.434 331 S N 5.574 121.283 115.700 0.015 0.000 2.627 331 S HA 0.483 4.953 4.470 0.001 0.000 0.283 331 S C -1.069 173.245 174.600 -0.477 0.000 1.127 331 S CA -0.670 57.420 58.200 -0.183 0.000 0.863 331 S CB 2.316 65.443 63.200 -0.122 0.000 1.121 331 S HN 0.667 nan 8.310 nan 0.000 0.479 332 Q N 0.924 120.236 119.800 -0.813 0.000 2.214 332 Q HA 0.645 4.986 4.340 0.001 0.000 0.251 332 Q C -0.974 174.840 176.000 -0.310 0.000 0.936 332 Q CA -0.515 54.830 55.803 -0.762 0.000 0.894 332 Q CB 1.493 29.694 28.738 -0.894 0.000 1.252 332 Q HN 0.720 nan 8.270 nan 0.000 0.448 333 S N 0.428 116.022 115.700 -0.177 0.000 2.541 333 S HA 0.381 4.851 4.470 0.001 0.000 0.280 333 S C -0.513 174.042 174.600 -0.075 0.000 1.112 333 S CA -0.388 57.746 58.200 -0.109 0.000 0.925 333 S CB 1.501 64.651 63.200 -0.083 0.000 1.067 333 S HN 0.679 nan 8.310 nan 0.000 0.479 334 S N 2.081 117.736 115.700 -0.075 0.000 2.574 334 S HA 0.280 4.750 4.470 0.001 0.000 0.242 334 S C 0.427 174.958 174.600 -0.115 0.000 0.982 334 S CA -0.302 57.858 58.200 -0.067 0.000 0.977 334 S CB 0.303 63.477 63.200 -0.043 0.000 0.814 334 S HN 0.602 nan 8.310 nan 0.000 0.464 335 T N 1.315 115.789 114.554 -0.133 0.000 3.541 335 T HA 0.561 4.911 4.350 0.001 0.000 0.309 335 T C 0.432 175.020 174.700 -0.186 0.000 0.973 335 T CA 0.491 62.497 62.100 -0.157 0.000 0.993 335 T CB -0.158 68.642 68.868 -0.114 0.000 1.206 335 T HN 1.007 nan 8.240 nan 0.000 0.489 336 G N 1.167 109.855 108.800 -0.187 0.000 2.760 336 G HA2 -0.186 3.775 3.960 0.001 0.000 0.246 336 G HA3 -0.186 3.775 3.960 0.001 0.000 0.246 336 G C -0.322 174.531 174.900 -0.078 0.000 1.359 336 G CA -0.532 44.486 45.100 -0.138 0.000 0.861 336 G HN 0.352 nan 8.290 nan 0.000 0.541 337 T N 0.101 114.635 114.554 -0.034 0.000 2.884 337 T HA 0.483 4.833 4.350 0.001 0.000 0.298 337 T C 0.421 175.095 174.700 -0.044 0.000 0.998 337 T CA 0.082 62.174 62.100 -0.013 0.000 1.124 337 T CB 1.420 70.302 68.868 0.023 0.000 0.931 337 T HN 1.055 nan 8.240 nan 0.000 0.531 338 V N 4.908 124.802 119.914 -0.033 0.000 2.378 338 V HA 0.313 4.434 4.120 0.001 0.000 0.288 338 V C 0.043 176.144 176.094 0.012 0.000 1.016 338 V CA -0.736 61.548 62.300 -0.026 0.000 0.840 338 V CB 1.351 33.154 31.823 -0.032 0.000 0.994 338 V HN 0.895 nan 8.190 nan 0.000 0.431 339 M N 4.798 124.422 119.600 0.039 0.000 2.557 339 M HA 0.364 4.845 4.480 0.001 0.000 0.328 339 M C 0.965 177.321 176.300 0.094 0.000 1.423 339 M CA 0.282 55.623 55.300 0.068 0.000 1.418 339 M CB 0.371 33.021 32.600 0.085 0.000 1.381 339 M HN 0.798 nan 8.290 nan 0.000 0.467 340 G N 1.027 109.873 108.800 0.077 0.000 2.535 340 G HA2 0.479 4.440 3.960 0.001 0.000 0.282 340 G HA3 0.479 4.440 3.960 0.001 0.000 0.282 340 G C 0.925 175.889 174.900 0.107 0.000 1.350 340 G CA -0.084 45.067 45.100 0.085 0.000 1.039 340 G HN 0.747 nan 8.290 nan 0.000 0.509 341 A N -1.056 121.831 122.820 0.113 0.000 1.940 341 A HA -0.137 4.184 4.320 0.001 0.000 0.221 341 A C 2.580 180.239 177.584 0.125 0.000 1.190 341 A CA 3.430 55.548 52.037 0.136 0.000 0.647 341 A CB -1.069 18.061 19.000 0.218 0.000 0.821 341 A HN 1.402 nan 8.150 nan 0.000 0.457 342 V N -2.761 117.220 119.914 0.112 0.000 2.626 342 V HA -0.134 3.987 4.120 0.001 0.000 0.252 342 V C 2.075 178.228 176.094 0.098 0.000 1.067 342 V CA 1.503 63.862 62.300 0.097 0.000 1.081 342 V CB -0.832 31.042 31.823 0.086 0.000 0.686 342 V HN 0.365 nan 8.190 nan 0.000 0.468 343 I N 0.248 120.896 120.570 0.131 0.000 2.233 343 I HA -0.101 4.070 4.170 0.001 0.000 0.243 343 I C 2.628 178.917 176.117 0.286 0.000 1.093 343 I CA 1.812 63.233 61.300 0.203 0.000 1.380 343 I CB -1.019 37.090 38.000 0.182 0.000 1.067 343 I HN 0.306 nan 8.210 nan 0.000 0.413 344 M N -0.123 119.608 119.600 0.219 0.000 2.175 344 M HA -0.137 4.344 4.480 0.001 0.000 0.264 344 M C 0.636 176.993 176.300 0.095 0.000 1.063 344 M CA 0.951 56.382 55.300 0.219 0.000 1.119 344 M CB -0.386 32.285 32.600 0.119 0.000 1.377 344 M HN 0.119 nan 8.290 nan 0.000 0.415 345 E N 0.059 120.258 120.200 -0.002 0.000 2.413 345 E HA 0.129 4.479 4.350 0.001 0.000 0.263 345 E C 0.990 177.443 176.600 -0.245 0.000 1.015 345 E CA 0.463 56.812 56.400 -0.085 0.000 0.916 345 E CB 0.270 29.974 29.700 0.006 0.000 0.947 345 E HN 0.478 nan 8.360 nan 0.000 0.440 346 G N 2.223 110.840 108.800 -0.305 0.000 2.186 346 G HA2 -0.313 3.648 3.960 0.001 0.000 0.266 346 G HA3 -0.313 3.648 3.960 0.001 0.000 0.266 346 G C -0.143 174.295 174.900 -0.771 0.000 0.982 346 G CA 0.382 45.185 45.100 -0.496 0.000 0.670 346 G HN 0.408 nan 8.290 nan 0.000 0.533 347 F N -1.585 118.342 119.950 -0.038 0.000 2.556 347 F HA 0.663 5.191 4.527 0.002 0.000 0.327 347 F C 0.115 175.919 175.800 0.007 0.000 1.059 347 F CA -1.664 56.338 58.000 0.003 0.000 0.953 347 F CB 1.280 40.345 39.000 0.109 0.000 1.227 347 F HN 0.005 nan 8.300 nan 0.000 0.478 348 Y N 1.963 122.291 120.300 0.045 0.000 2.328 348 Y HA 0.640 5.191 4.550 0.001 0.000 0.337 348 Y C -1.068 174.672 175.900 -0.266 0.000 1.008 348 Y CA -1.524 56.509 58.100 -0.111 0.000 1.129 348 Y CB 1.046 39.437 38.460 -0.115 0.000 1.185 348 Y HN 0.271 nan 8.280 nan 0.000 0.476 349 V N 7.338 126.937 119.914 -0.524 0.000 2.378 349 V HA 0.361 4.482 4.120 0.001 0.000 0.288 349 V C -0.743 174.795 176.094 -0.927 0.000 1.016 349 V CA -1.019 60.773 62.300 -0.847 0.000 0.840 349 V CB 1.312 32.720 31.823 -0.692 0.000 0.994 349 V HN 0.575 nan 8.190 nan 0.000 0.431 350 V N 5.679 124.969 119.914 -1.040 0.000 2.350 350 V HA 0.415 4.536 4.120 0.001 0.000 0.276 350 V C -0.379 175.242 176.094 -0.790 0.000 1.028 350 V CA -0.257 61.563 62.300 -0.801 0.000 0.860 350 V CB 0.942 32.377 31.823 -0.647 0.000 0.990 350 V HN 0.710 nan 8.190 nan 0.000 0.453 351 F N 3.062 122.485 119.950 -0.878 0.000 2.351 351 F HA 0.288 4.816 4.527 0.002 0.000 0.362 351 F C 0.729 176.152 175.800 -0.629 0.000 1.131 351 F CA -0.431 57.008 58.000 -0.935 0.000 1.187 351 F CB 0.594 38.544 39.000 -1.751 0.000 1.434 351 F HN 0.431 nan 8.300 nan 0.000 0.553 352 D N 3.228 123.505 120.400 -0.206 0.000 2.563 352 D HA 0.131 4.771 4.640 0.001 0.000 0.222 352 D C 1.347 177.656 176.300 0.016 0.000 1.145 352 D CA -0.044 53.901 54.000 -0.093 0.000 1.001 352 D CB 0.276 41.035 40.800 -0.069 0.000 1.049 352 D HN 0.423 nan 8.370 nan 0.000 0.515 353 R N 1.540 122.081 120.500 0.069 0.000 2.120 353 R HA -0.083 4.258 4.340 0.001 0.000 0.234 353 R C 2.105 178.511 176.300 0.177 0.000 1.123 353 R CA 1.410 57.646 56.100 0.226 0.000 0.975 353 R CB -0.027 30.448 30.300 0.292 0.000 0.866 353 R HN 0.368 nan 8.270 nan 0.000 0.446 354 A N 1.044 123.934 122.820 0.117 0.000 1.933 354 A HA -0.144 4.177 4.320 0.001 0.000 0.218 354 A C 1.785 179.394 177.584 0.043 0.000 1.175 354 A CA 1.294 53.382 52.037 0.086 0.000 0.628 354 A CB -0.177 18.863 19.000 0.068 0.000 0.814 354 A HN 0.202 nan 8.150 nan 0.000 0.444 355 R N -1.653 118.849 120.500 0.005 0.000 2.427 355 R HA 0.218 4.558 4.340 0.001 0.000 0.262 355 R C -0.159 176.135 176.300 -0.011 0.000 0.943 355 R CA 0.066 56.144 56.100 -0.036 0.000 1.081 355 R CB 0.060 30.285 30.300 -0.125 0.000 1.166 355 R HN 0.447 nan 8.270 nan 0.000 0.534 356 K N 1.751 122.181 120.400 0.049 0.000 3.419 356 K HA -0.234 4.087 4.320 0.001 0.000 0.272 356 K C -1.086 175.566 176.600 0.087 0.000 0.973 356 K CA 0.842 57.181 56.287 0.086 0.000 0.749 356 K CB -0.663 31.869 32.500 0.053 0.000 1.403 356 K HN 0.459 nan 8.250 nan 0.000 0.456 357 R N -0.471 120.080 120.500 0.084 0.000 2.712 357 R HA 0.581 4.922 4.340 0.001 0.000 0.272 357 R C -1.130 175.216 176.300 0.078 0.000 1.032 357 R CA -1.166 54.995 56.100 0.102 0.000 0.874 357 R CB 1.079 31.415 30.300 0.059 0.000 1.256 357 R HN 0.060 nan 8.270 nan 0.000 0.468 358 I N 1.081 121.700 120.570 0.082 0.000 2.447 358 I HA 0.435 4.606 4.170 0.001 0.000 0.287 358 I C -0.014 175.976 176.117 -0.211 0.000 1.023 358 I CA -0.926 60.246 61.300 -0.214 0.000 1.083 358 I CB 2.289 40.101 38.000 -0.314 0.000 1.245 358 I HN 0.867 nan 8.210 nan 0.000 0.434 359 G N 5.545 113.988 108.800 -0.595 0.000 2.348 359 G HA2 0.671 4.631 3.960 0.001 0.000 0.312 359 G HA3 0.671 4.631 3.960 0.001 0.000 0.312 359 G C -1.238 173.072 174.900 -0.982 0.000 1.126 359 G CA -0.196 44.275 45.100 -1.048 0.000 0.865 359 G HN 0.332 nan 8.290 nan 0.000 0.474 360 F N 0.928 120.517 119.950 -0.602 0.000 2.507 360 F HA 0.697 5.225 4.527 0.002 0.000 0.325 360 F C 0.483 176.073 175.800 -0.351 0.000 1.116 360 F CA -0.564 57.180 58.000 -0.426 0.000 0.930 360 F CB 2.566 41.352 39.000 -0.357 0.000 1.146 360 F HN 0.676 nan 8.300 nan 0.000 0.447 361 A N 1.964 124.732 122.820 -0.088 0.000 2.469 361 A HA 0.790 5.110 4.320 0.001 0.000 0.299 361 A C -1.189 176.553 177.584 0.264 0.000 1.098 361 A CA -0.859 51.199 52.037 0.036 0.000 0.737 361 A CB 1.199 20.084 19.000 -0.190 0.000 1.312 361 A HN 0.460 nan 8.150 nan 0.000 0.414 362 V N 1.594 121.668 119.914 0.267 0.000 2.599 362 V HA 0.185 4.306 4.120 0.001 0.000 0.300 362 V C 1.259 177.397 176.094 0.074 0.000 1.034 362 V CA 0.270 62.679 62.300 0.182 0.000 1.115 362 V CB 1.150 32.986 31.823 0.022 0.000 0.934 362 V HN 0.932 nan 8.190 nan 0.000 0.485 363 S N 3.735 119.390 115.700 -0.075 0.000 2.572 363 S HA 0.292 4.762 4.470 0.001 0.000 0.279 363 S C 1.363 175.865 174.600 -0.163 0.000 1.341 363 S CA -0.049 58.081 58.200 -0.117 0.000 1.043 363 S CB 1.117 64.168 63.200 -0.249 0.000 0.887 363 S HN 0.997 nan 8.310 nan 0.000 0.516 364 A N 2.829 125.575 122.820 -0.123 0.000 2.121 364 A HA -0.013 4.308 4.320 0.001 0.000 0.218 364 A C 1.400 178.862 177.584 -0.203 0.000 1.154 364 A CA 1.000 52.970 52.037 -0.112 0.000 0.679 364 A CB -1.115 17.811 19.000 -0.123 0.000 0.795 364 A HN 1.086 nan 8.150 nan 0.000 0.458 365 c N -0.178 118.189 118.600 -0.388 0.000 2.183 365 c HA 0.426 4.996 4.570 0.001 0.000 0.409 365 c C 0.324 173.839 174.090 -0.959 0.000 1.022 365 c CA -1.268 54.558 56.329 -0.839 0.000 1.367 365 c CB -2.174 39.745 42.510 -0.985 0.000 1.650 365 c HN 0.439 nan 8.230 nan 0.000 0.499 366 H N 2.781 121.526 119.070 -0.541 0.000 2.944 366 H HA 0.261 4.818 4.556 0.001 0.000 0.278 366 H C 0.198 175.498 175.328 -0.046 0.000 1.083 366 H CA 0.938 56.802 56.048 -0.308 0.000 1.479 366 H CB 1.437 30.976 29.762 -0.372 0.000 1.486 366 H HN 0.766 nan 8.280 nan 0.000 0.493 367 V N 6.422 126.322 119.914 -0.024 0.000 2.415 367 V HA 0.248 4.368 4.120 0.001 0.000 0.267 367 V C -0.560 175.639 176.094 0.174 0.000 1.042 367 V CA -0.288 62.111 62.300 0.164 0.000 1.000 367 V CB 0.336 32.164 31.823 0.007 0.000 1.015 367 V HN 0.815 nan 8.190 nan 0.000 0.478 368 H N 3.218 122.316 119.070 0.047 0.000 3.026 368 H HA 0.537 5.094 4.556 0.001 0.000 0.352 368 H C -0.507 174.738 175.328 -0.138 0.000 1.090 368 H CA -0.667 55.373 56.048 -0.013 0.000 1.268 368 H CB 1.149 30.975 29.762 0.107 0.000 1.816 368 H HN 0.621 nan 8.280 nan 0.000 0.518 369 D N 2.186 122.456 120.400 -0.216 0.000 2.099 369 D HA 0.038 4.679 4.640 0.001 0.000 0.278 369 D C 0.640 176.671 176.300 -0.449 0.000 1.140 369 D CA 0.948 54.751 54.000 -0.329 0.000 0.894 369 D CB 0.584 41.257 40.800 -0.212 0.000 0.945 369 D HN 0.689 nan 8.370 nan 0.000 0.338 370 E N -2.309 117.618 120.200 -0.455 0.000 2.629 370 E HA 0.155 4.506 4.350 0.001 0.000 0.196 370 E C 1.317 177.470 176.600 -0.745 0.000 0.977 370 E CA -0.051 55.906 56.400 -0.738 0.000 1.663 370 E CB 0.227 29.229 29.700 -1.163 0.000 2.258 370 E HN 0.238 nan 8.360 nan 0.000 1.079 371 F N 1.207 121.149 119.950 -0.013 0.000 2.704 371 F HA 0.397 4.925 4.527 0.001 0.000 0.304 371 F C 0.708 176.526 175.800 0.029 0.000 1.094 371 F CA -0.101 57.907 58.000 0.013 0.000 1.275 371 F CB 0.627 39.638 39.000 0.018 0.000 1.073 371 F HN -0.357 nan 8.300 nan 0.000 0.586 372 R N -0.616 119.958 120.500 0.122 0.000 2.698 372 R HA 0.585 4.925 4.340 0.001 0.000 0.275 372 R C -1.025 175.329 176.300 0.089 0.000 1.001 372 R CA -0.574 55.593 56.100 0.111 0.000 0.896 372 R CB 2.317 32.690 30.300 0.122 0.000 1.218 372 R HN -0.115 nan 8.270 nan 0.000 0.462 373 T N 0.246 114.863 114.554 0.106 0.000 2.909 373 T HA 0.628 4.979 4.350 0.001 0.000 0.299 373 T C -0.753 173.986 174.700 0.065 0.000 1.073 373 T CA -0.427 61.754 62.100 0.134 0.000 0.999 373 T CB 1.504 70.518 68.868 0.243 0.000 1.098 373 T HN 0.686 nan 8.240 nan 0.000 0.477 374 A N 2.268 125.080 122.820 -0.013 0.000 2.520 374 A HA 0.674 4.994 4.320 0.001 0.000 0.235 374 A C 0.515 178.122 177.584 0.038 0.000 1.065 374 A CA 0.262 52.267 52.037 -0.054 0.000 0.764 374 A CB -0.445 18.371 19.000 -0.307 0.000 1.002 374 A HN 1.519 nan 8.150 nan 0.000 0.502 375 A N 0.890 123.813 122.820 0.172 0.000 2.572 375 A HA 0.656 4.977 4.320 0.001 0.000 0.295 375 A C -1.150 176.543 177.584 0.182 0.000 1.072 375 A CA -0.433 51.701 52.037 0.162 0.000 0.691 375 A CB 1.538 20.591 19.000 0.088 0.000 1.291 375 A HN 1.358 nan 8.150 nan 0.000 0.404 376 V N 1.634 121.615 119.914 0.111 0.000 2.443 376 V HA 0.529 4.650 4.120 0.001 0.000 0.293 376 V C -0.481 175.537 176.094 -0.127 0.000 1.021 376 V CA -0.263 62.023 62.300 -0.023 0.000 0.848 376 V CB 1.190 33.047 31.823 0.057 0.000 0.998 376 V HN 0.938 nan 8.190 nan 0.000 0.424 377 E N 2.436 122.473 120.200 -0.272 0.000 2.293 377 E HA 0.821 5.172 4.350 0.001 0.000 0.270 377 E C -0.042 176.230 176.600 -0.547 0.000 0.879 377 E CA -0.550 55.686 56.400 -0.272 0.000 0.756 377 E CB 2.813 32.513 29.700 0.000 0.000 1.208 377 E HN 0.871 nan 8.360 nan 0.000 0.428 378 G N 1.853 110.168 108.800 -0.807 0.000 2.548 378 G HA2 0.487 4.448 3.960 0.001 0.000 0.301 378 G HA3 0.487 4.448 3.960 0.001 0.000 0.301 378 G C -2.876 171.770 174.900 -0.425 0.000 1.349 378 G CA -0.823 43.678 45.100 -0.999 0.000 0.792 378 G HN 0.362 nan 8.290 nan 0.000 0.481 379 P HA 0.682 nan 4.420 nan 0.000 0.279 379 P C -1.403 175.649 177.300 -0.415 0.000 1.252 379 P CA -0.333 62.692 63.100 -0.125 0.000 0.811 379 P CB 1.254 33.044 31.700 0.150 0.000 1.035 380 F N -0.484 119.496 119.950 0.050 0.000 2.598 380 F HA 0.445 4.972 4.527 -0.001 0.000 0.327 380 F C 0.396 176.238 175.800 0.070 0.000 1.057 380 F CA -0.956 57.085 58.000 0.069 0.000 0.957 380 F CB 1.985 41.060 39.000 0.126 0.000 1.278 380 F HN 0.135 nan 8.300 nan 0.000 0.484 381 V N -0.340 119.719 119.914 0.242 0.000 2.547 381 V HA 0.895 5.016 4.120 0.001 0.000 0.299 381 V C -0.862 175.288 176.094 0.095 0.000 1.040 381 V CA -0.066 62.320 62.300 0.143 0.000 0.913 381 V CB 1.484 33.363 31.823 0.092 0.000 0.992 381 V HN 0.775 nan 8.190 nan 0.000 0.449 382 T N 6.610 121.204 114.554 0.066 0.000 3.172 382 T HA 0.493 4.843 4.350 0.001 0.000 0.320 382 T C -0.613 174.103 174.700 0.028 0.000 1.085 382 T CA -0.426 61.686 62.100 0.020 0.000 1.052 382 T CB 1.205 70.078 68.868 0.008 0.000 1.107 382 T HN 0.765 nan 8.240 nan 0.000 0.458 383 L N 2.527 123.758 121.223 0.014 0.000 2.399 383 L HA 0.423 4.764 4.340 0.001 0.000 0.266 383 L C 0.326 177.208 176.870 0.020 0.000 1.114 383 L CA -0.419 54.432 54.840 0.020 0.000 0.804 383 L CB 0.450 42.516 42.059 0.013 0.000 1.146 383 L HN 0.777 nan 8.230 nan 0.000 0.451 384 D N 1.725 122.140 120.400 0.025 0.000 2.870 384 D HA -0.214 4.427 4.640 0.001 0.000 0.228 384 D C 1.196 177.514 176.300 0.031 0.000 1.147 384 D CA 0.710 54.725 54.000 0.024 0.000 0.757 384 D CB -0.507 40.303 40.800 0.016 0.000 1.091 384 D HN 0.625 nan 8.370 nan 0.000 0.429 385 M N -0.243 119.380 119.600 0.039 0.000 2.144 385 M HA -0.224 4.256 4.480 0.001 0.000 0.260 385 M C 2.357 178.690 176.300 0.054 0.000 1.067 385 M CA 2.246 57.575 55.300 0.049 0.000 1.095 385 M CB -0.251 32.384 32.600 0.058 0.000 1.365 385 M HN 0.247 nan 8.290 nan 0.000 0.406 386 E N -0.094 120.136 120.200 0.049 0.000 2.204 386 E HA -0.219 4.132 4.350 0.001 0.000 0.195 386 E C 0.795 177.423 176.600 0.047 0.000 0.990 386 E CA 1.428 57.857 56.400 0.048 0.000 0.821 386 E CB -0.357 29.366 29.700 0.038 0.000 0.750 386 E HN 0.468 nan 8.360 nan 0.000 0.477 387 D N 0.546 120.970 120.400 0.040 0.000 2.348 387 D HA -0.036 4.604 4.640 0.001 0.000 0.216 387 D C 1.460 177.792 176.300 0.053 0.000 0.970 387 D CA 0.496 54.519 54.000 0.038 0.000 0.889 387 D CB -0.288 40.527 40.800 0.024 0.000 0.912 387 D HN 0.305 nan 8.370 nan 0.000 0.524 388 c N 0.905 119.544 118.600 0.064 0.000 2.437 388 c HA 0.139 4.710 4.570 0.001 0.000 0.283 388 c C 1.650 175.813 174.090 0.121 0.000 1.424 388 c CA -0.072 56.309 56.329 0.087 0.000 1.782 388 c CB -1.145 41.424 42.510 0.098 0.000 1.833 388 c HN 0.234 nan 8.230 nan 0.000 0.532 389 G N -1.025 107.846 108.800 0.118 0.000 2.370 389 G HA2 0.399 4.359 3.960 0.001 0.000 0.272 389 G HA3 0.399 4.359 3.960 0.001 0.000 0.272 389 G C -0.743 174.271 174.900 0.190 0.000 1.208 389 G CA -0.039 45.152 45.100 0.153 0.000 0.856 389 G HN 0.355 nan 8.290 nan 0.000 0.500 390 Y N 2.470 122.831 120.300 0.101 0.000 2.397 390 Y HA 0.261 4.812 4.550 0.000 0.000 0.335 390 Y C 0.084 176.034 175.900 0.084 0.000 1.213 390 Y CA -0.458 57.710 58.100 0.112 0.000 1.391 390 Y CB 0.806 39.370 38.460 0.172 0.000 1.293 390 Y HN 0.397 nan 8.280 nan 0.000 0.557 391 N N 5.663 123.980 118.700 -0.638 0.000 2.352 391 N HA 0.288 5.028 4.740 0.001 0.000 0.291 391 N C -0.941 174.127 175.510 -0.738 0.000 1.040 391 N CA -0.425 52.320 53.050 -0.507 0.000 0.864 391 N CB 1.663 39.997 38.487 -0.254 0.000 1.440 391 N HN 0.523 nan 8.380 nan 0.000 0.483 392 I N 0.000 120.299 120.570 -0.452 0.000 2.984 392 I HA 0.000 4.171 4.170 0.001 0.000 0.288 392 I CA 0.000 61.131 61.300 -0.282 0.000 1.566 392 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 392 I HN 0.000 nan 8.210 nan 0.000 0.494