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 3fky_1_O DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.009 0.000 0.893 21 R CA 0.000 56.106 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.008 0.000 0.687 22 G N 0.222 109.028 108.800 0.011 0.000 2.258 22 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.233 22 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.233 22 G C 0.253 175.158 174.900 0.009 0.000 1.006 22 G CA 0.265 45.371 45.100 0.009 0.000 0.620 22 G HN 0.357 nan 8.290 nan 0.000 0.511 23 R N -0.416 120.090 120.500 0.010 0.000 2.608 23 R HA 0.775 5.114 4.340 -0.002 0.000 0.255 23 R C -0.282 176.029 176.300 0.019 0.000 1.086 23 R CA -0.767 55.338 56.100 0.009 0.000 1.125 23 R CB 0.797 31.099 30.300 0.004 0.000 1.193 23 R HN 0.137 nan 8.270 nan 0.000 0.553 24 I N 1.545 122.127 120.570 0.019 0.000 2.569 24 I HA 0.387 4.556 4.170 -0.002 0.000 0.296 24 I C -0.362 175.781 176.117 0.043 0.000 1.028 24 I CA -0.950 60.371 61.300 0.036 0.000 1.082 24 I CB 1.960 39.978 38.000 0.030 0.000 1.264 24 I HN 0.474 nan 8.210 nan 0.000 0.429 25 I N 4.449 125.062 120.570 0.073 0.000 2.354 25 I HA 0.562 4.731 4.170 -0.002 0.000 0.292 25 I C 0.132 176.329 176.117 0.133 0.000 0.989 25 I CA -0.721 60.635 61.300 0.092 0.000 1.188 25 I CB 1.774 39.838 38.000 0.106 0.000 1.342 25 I HN 0.593 nan 8.210 nan 0.000 0.457 26 A N 4.983 127.893 122.820 0.152 0.000 2.273 26 A HA 0.523 4.842 4.320 -0.002 0.000 0.315 26 A C -0.433 177.361 177.584 0.350 0.000 1.256 26 A CA -0.475 51.702 52.037 0.233 0.000 0.851 26 A CB 0.775 19.925 19.000 0.251 0.000 1.172 26 A HN 0.698 nan 8.150 nan 0.000 0.508 27 E N 1.890 122.285 120.200 0.324 0.000 2.194 27 E HA 0.419 4.768 4.350 -0.002 0.000 0.284 27 E C -1.548 175.281 176.600 0.382 0.000 1.035 27 E CA -0.007 56.605 56.400 0.352 0.000 0.836 27 E CB 0.205 30.063 29.700 0.264 0.000 1.070 27 E HN 0.490 nan 8.360 nan 0.000 0.401 28 Y N 3.071 123.549 120.300 0.296 0.000 2.327 28 Y HA 0.340 4.889 4.550 -0.002 0.000 0.336 28 Y C -0.155 175.852 175.900 0.178 0.000 1.035 28 Y CA -0.682 57.606 58.100 0.313 0.000 1.165 28 Y CB 1.110 39.893 38.460 0.539 0.000 1.181 28 Y HN 0.238 nan 8.280 nan 0.000 0.494 29 V N 4.866 124.847 119.914 0.112 0.000 2.495 29 V HA 0.480 4.599 4.120 -0.002 0.000 0.298 29 V C -0.748 175.377 176.094 0.051 0.000 1.031 29 V CA -0.975 61.224 62.300 -0.168 0.000 0.871 29 V CB 0.956 32.466 31.823 -0.523 0.000 0.988 29 V HN 0.844 nan 8.190 nan 0.000 0.432 30 W N 4.251 125.394 121.300 -0.261 0.000 3.038 30 W HA 0.868 5.526 4.660 -0.002 0.000 0.347 30 W C -1.662 174.628 176.519 -0.381 0.000 1.219 30 W CA -1.235 55.940 57.345 -0.283 0.000 1.142 30 W CB 0.967 30.275 29.460 -0.254 0.000 1.484 30 W HN 0.369 nan 8.180 nan 0.000 0.586 31 I N 3.174 123.616 120.570 -0.215 0.000 2.392 31 I HA 0.225 4.394 4.170 -0.002 0.000 0.295 31 I C 0.013 176.004 176.117 -0.210 0.000 0.985 31 I CA -0.714 60.316 61.300 -0.450 0.000 1.221 31 I CB 0.949 38.525 38.000 -0.707 0.000 1.366 31 I HN 0.512 nan 8.210 nan 0.000 0.467 32 D N 4.199 124.399 120.400 -0.333 0.000 2.564 32 D HA 0.197 4.836 4.640 -0.002 0.000 0.273 32 D C 0.960 176.892 176.300 -0.614 0.000 1.192 32 D CA -0.696 53.125 54.000 -0.298 0.000 1.080 32 D CB 0.862 41.481 40.800 -0.302 0.000 1.160 32 D HN 0.566 nan 8.370 nan 0.000 0.607 33 G N -1.681 106.644 108.800 -0.792 0.000 3.088 33 G HA2 0.181 4.140 3.960 -0.002 0.000 0.212 33 G HA3 0.181 4.140 3.960 -0.002 0.000 0.212 33 G C 0.739 175.162 174.900 -0.794 0.000 1.173 33 G CA 0.853 45.000 45.100 -1.589 0.000 0.779 33 G HN 0.757 nan 8.290 nan 0.000 0.540 34 T N -3.505 110.774 114.554 -0.458 0.000 2.780 34 T HA 0.528 4.877 4.350 -0.002 0.000 0.263 34 T C 1.298 175.892 174.700 -0.177 0.000 0.993 34 T CA 0.235 62.197 62.100 -0.230 0.000 1.010 34 T CB 1.504 70.279 68.868 -0.154 0.000 1.642 34 T HN 0.059 nan 8.240 nan 0.000 0.587 35 G N 0.590 109.349 108.800 -0.069 0.000 3.591 35 G HA2 0.381 4.340 3.960 -0.002 0.000 0.282 35 G HA3 0.381 4.340 3.960 -0.002 0.000 0.282 35 G C -0.306 174.608 174.900 0.024 0.000 1.238 35 G CA -0.588 44.518 45.100 0.011 0.000 0.993 35 G HN 0.664 nan 8.290 nan 0.000 0.542 36 N N -0.631 118.006 118.700 -0.104 0.000 2.453 36 N HA 0.614 5.353 4.740 -0.002 0.000 0.290 36 N C -0.687 174.659 175.510 -0.273 0.000 1.250 36 N CA -0.830 52.125 53.050 -0.158 0.000 0.815 36 N CB 1.703 40.053 38.487 -0.227 0.000 1.381 36 N HN -0.206 nan 8.380 nan 0.000 0.510 37 L N 1.023 122.076 121.223 -0.283 0.000 2.399 37 L HA 0.527 4.866 4.340 -0.002 0.000 0.266 37 L C 0.365 176.904 176.870 -0.552 0.000 1.114 37 L CA -0.130 54.482 54.840 -0.380 0.000 0.804 37 L CB 0.305 42.286 42.059 -0.131 0.000 1.146 37 L HN 0.494 nan 8.230 nan 0.000 0.451 38 R N 0.956 120.895 120.500 -0.934 0.000 2.795 38 R HA 0.724 5.063 4.340 -0.002 0.000 0.275 38 R C -0.797 174.700 176.300 -1.339 0.000 0.981 38 R CA -0.627 54.761 56.100 -1.187 0.000 0.917 38 R CB 2.257 31.560 30.300 -1.662 0.000 1.202 38 R HN 0.794 nan 8.270 nan 0.000 0.469 39 S N 0.254 115.434 115.700 -0.865 0.000 2.547 39 S HA 0.671 5.141 4.470 -0.002 0.000 0.270 39 S C -1.229 173.292 174.600 -0.132 0.000 1.150 39 S CA -0.985 56.934 58.200 -0.469 0.000 0.850 39 S CB 2.613 65.681 63.200 -0.220 0.000 1.118 39 S HN 0.618 nan 8.310 nan 0.000 0.461 40 K N 0.471 120.947 120.400 0.127 0.000 2.509 40 K HA 0.807 5.126 4.320 -0.002 0.000 0.266 40 K C -0.337 176.491 176.600 0.380 0.000 0.987 40 K CA -1.173 55.224 56.287 0.184 0.000 0.868 40 K CB 1.647 34.200 32.500 0.090 0.000 1.421 40 K HN 0.851 nan 8.250 nan 0.000 0.444 41 G N 0.884 109.901 108.800 0.362 0.000 2.453 41 G HA2 0.666 4.625 3.960 -0.002 0.000 0.323 41 G HA3 0.666 4.625 3.960 -0.002 0.000 0.323 41 G C -1.166 173.915 174.900 0.302 0.000 1.198 41 G CA -1.061 44.252 45.100 0.354 0.000 0.959 41 G HN 0.723 nan 8.290 nan 0.000 0.482 42 R N -0.218 120.340 120.500 0.096 0.000 2.673 42 R HA 0.637 4.976 4.340 -0.002 0.000 0.281 42 R C -0.922 175.329 176.300 -0.080 0.000 0.991 42 R CA -0.722 55.294 56.100 -0.139 0.000 0.896 42 R CB 1.307 31.191 30.300 -0.694 0.000 1.201 42 R HN 0.352 nan 8.270 nan 0.000 0.457 43 T N 3.460 117.970 114.554 -0.074 0.000 2.907 43 T HA 0.328 4.677 4.350 -0.002 0.000 0.298 43 T C 0.113 174.766 174.700 -0.078 0.000 1.017 43 T CA -0.268 61.806 62.100 -0.044 0.000 1.118 43 T CB 0.491 69.343 68.868 -0.028 0.000 0.948 43 T HN 0.294 nan 8.240 nan 0.000 0.531 44 L N 2.660 123.855 121.223 -0.047 0.000 2.354 44 L HA 0.464 4.803 4.340 -0.002 0.000 0.269 44 L C 1.218 178.066 176.870 -0.035 0.000 1.005 44 L CA -1.173 53.633 54.840 -0.055 0.000 0.819 44 L CB 1.806 43.838 42.059 -0.045 0.000 1.311 44 L HN 0.468 nan 8.230 nan 0.000 0.423 45 K N 1.074 121.451 120.400 -0.039 0.000 2.211 45 K HA -0.028 4.291 4.320 -0.002 0.000 0.203 45 K C 0.334 176.924 176.600 -0.018 0.000 1.050 45 K CA 1.063 57.334 56.287 -0.027 0.000 0.945 45 K CB 0.095 32.577 32.500 -0.030 0.000 0.732 45 K HN 0.502 nan 8.250 nan 0.000 0.451 46 K N 0.540 120.928 120.400 -0.020 0.000 2.508 46 K HA 0.193 4.512 4.320 -0.002 0.000 0.260 46 K C -0.748 175.846 176.600 -0.010 0.000 0.949 46 K CA -0.785 55.494 56.287 -0.012 0.000 0.834 46 K CB 2.205 34.696 32.500 -0.015 0.000 1.365 46 K HN -0.206 nan 8.250 nan 0.000 0.437 47 R N 2.895 123.396 120.500 0.002 0.000 2.619 47 R HA -0.013 4.326 4.340 -0.002 0.000 0.268 47 R C -0.282 176.014 176.300 -0.007 0.000 0.990 47 R CA 0.046 56.152 56.100 0.011 0.000 1.092 47 R CB 0.229 30.542 30.300 0.023 0.000 0.935 47 R HN 0.449 nan 8.270 nan 0.000 0.415 48 I N 4.301 124.863 120.570 -0.014 0.000 2.396 48 I HA 0.083 4.252 4.170 -0.002 0.000 0.292 48 I C 1.311 177.432 176.117 0.006 0.000 0.999 48 I CA 0.039 61.294 61.300 -0.074 0.000 1.310 48 I CB 1.510 39.362 38.000 -0.246 0.000 1.404 48 I HN 0.822 nan 8.210 nan 0.000 0.496 49 T N -0.052 114.502 114.554 0.000 0.000 3.058 49 T HA 0.215 4.564 4.350 -0.002 0.000 0.278 49 T C 0.372 175.135 174.700 0.104 0.000 0.974 49 T CA -0.183 61.963 62.100 0.077 0.000 0.893 49 T CB 0.151 69.043 68.868 0.040 0.000 1.138 49 T HN 0.606 nan 8.240 nan 0.000 0.529 50 S N 0.221 115.943 115.700 0.036 0.000 2.552 50 S HA 0.468 4.937 4.470 -0.002 0.000 0.272 50 S C 0.628 175.202 174.600 -0.045 0.000 1.150 50 S CA -0.960 57.286 58.200 0.077 0.000 0.849 50 S CB 0.556 63.784 63.200 0.046 0.000 1.113 50 S HN 0.153 nan 8.310 nan 0.000 0.458 51 I N 0.914 121.524 120.570 0.066 0.000 2.315 51 I HA -0.176 3.993 4.170 -0.002 0.000 0.251 51 I C 1.583 177.661 176.117 -0.065 0.000 1.125 51 I CA 1.316 62.602 61.300 -0.023 0.000 1.392 51 I CB -0.693 37.357 38.000 0.083 0.000 1.065 51 I HN 0.630 nan 8.210 nan 0.000 0.424 52 D N 1.191 121.572 120.400 -0.031 0.000 2.221 52 D HA -0.188 4.451 4.640 -0.002 0.000 0.204 52 D C 2.189 178.461 176.300 -0.047 0.000 0.982 52 D CA 1.242 55.225 54.000 -0.028 0.000 0.857 52 D CB -0.196 40.596 40.800 -0.014 0.000 0.934 52 D HN 0.576 nan 8.370 nan 0.000 0.475 53 Q N -0.210 119.542 119.800 -0.079 0.000 2.378 53 Q HA 0.083 4.422 4.340 -0.002 0.000 0.205 53 Q C 0.519 176.467 176.000 -0.086 0.000 0.954 53 Q CA 0.155 55.909 55.803 -0.082 0.000 0.901 53 Q CB 0.303 28.982 28.738 -0.098 0.000 0.981 53 Q HN 0.263 nan 8.270 nan 0.000 0.483 54 L N 3.705 124.864 121.223 -0.106 0.000 2.361 54 L HA 0.217 4.556 4.340 -0.002 0.000 0.278 54 L C -1.935 174.952 176.870 0.028 0.000 1.113 54 L CA -1.841 52.966 54.840 -0.056 0.000 0.849 54 L CB 0.130 42.116 42.059 -0.121 0.000 1.155 54 L HN -0.028 nan 8.230 nan 0.000 0.452 55 P HA 0.115 nan 4.420 nan 0.000 0.274 55 P C -0.361 177.031 177.300 0.153 0.000 1.231 55 P CA -0.452 62.677 63.100 0.049 0.000 0.790 55 P CB 0.921 32.592 31.700 -0.049 0.000 0.951 56 E N 0.159 120.437 120.200 0.130 0.000 2.428 56 E HA 0.134 4.483 4.350 -0.002 0.000 0.257 56 E C -0.761 176.004 176.600 0.275 0.000 1.197 56 E CA 0.364 56.893 56.400 0.214 0.000 0.974 56 E CB 0.346 30.144 29.700 0.163 0.000 0.976 56 E HN 0.422 nan 8.360 nan 0.000 0.463 57 W N 0.614 121.947 121.300 0.056 0.000 2.826 57 W HA 0.255 4.914 4.660 -0.002 0.000 0.410 57 W C -1.544 174.903 176.519 -0.120 0.000 1.128 57 W CA -0.436 56.852 57.345 -0.095 0.000 1.176 57 W CB 0.460 29.726 29.460 -0.323 0.000 1.475 57 W HN 0.688 nan 8.180 nan 0.000 0.588 58 N N 0.707 119.201 118.700 -0.342 0.000 3.020 58 N HA 0.628 5.367 4.740 -0.002 0.000 0.248 58 N C -1.479 173.638 175.510 -0.654 0.000 1.480 58 N CA -0.385 52.316 53.050 -0.582 0.000 0.874 58 N CB 2.626 40.645 38.487 -0.780 0.000 1.433 58 N HN 0.453 nan 8.380 nan 0.000 0.530 59 F N -2.162 117.356 119.950 -0.720 0.000 2.831 59 F HA 0.475 5.001 4.527 -0.001 0.000 0.318 59 F C -1.354 174.223 175.800 -0.373 0.000 1.174 59 F CA -1.085 56.576 58.000 -0.565 0.000 0.918 59 F CB 0.769 39.386 39.000 -0.638 0.000 1.364 59 F HN 0.287 nan 8.300 nan 0.000 0.475 60 D N 0.938 121.296 120.400 -0.069 0.000 2.422 60 D HA 0.257 4.896 4.640 -0.002 0.000 0.227 60 D C 1.281 177.556 176.300 -0.041 0.000 1.190 60 D CA 0.236 54.161 54.000 -0.125 0.000 0.905 60 D CB 1.106 41.888 40.800 -0.029 0.000 1.034 60 D HN 0.865 nan 8.370 nan 0.000 0.507 61 G N 2.379 110.985 108.800 -0.324 0.000 2.479 61 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.220 61 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.220 61 G C 1.431 176.340 174.900 0.015 0.000 1.115 61 G CA 1.054 46.070 45.100 -0.140 0.000 0.757 61 G HN 0.543 nan 8.290 nan 0.000 0.560 62 S N -0.117 115.565 115.700 -0.029 0.000 2.489 62 S HA 0.049 4.518 4.470 -0.002 0.000 0.228 62 S C 2.087 176.696 174.600 0.015 0.000 0.995 62 S CA 1.243 59.434 58.200 -0.016 0.000 0.934 62 S CB -0.038 63.140 63.200 -0.038 0.000 0.771 62 S HN 0.144 nan 8.310 nan 0.000 0.522 63 S N 1.327 117.055 115.700 0.046 0.000 2.575 63 S HA 0.109 4.578 4.470 -0.002 0.000 0.215 63 S C 1.335 175.963 174.600 0.046 0.000 0.966 63 S CA 0.671 58.896 58.200 0.042 0.000 0.911 63 S CB 0.218 63.448 63.200 0.049 0.000 0.780 63 S HN 0.901 nan 8.310 nan 0.000 0.514 64 T N -1.391 113.214 114.554 0.084 0.000 3.170 64 T HA 0.270 4.619 4.350 -0.002 0.000 0.288 64 T C 0.240 174.924 174.700 -0.028 0.000 0.992 64 T CA -0.371 61.754 62.100 0.042 0.000 0.909 64 T CB -0.231 68.730 68.868 0.155 0.000 1.133 64 T HN 0.120 nan 8.240 nan 0.000 0.530 65 N N 1.688 120.382 118.700 -0.010 0.000 2.756 65 N HA -0.173 4.566 4.740 -0.002 0.000 0.248 65 N C 0.260 175.773 175.510 0.006 0.000 1.062 65 N CA 1.003 54.037 53.050 -0.027 0.000 0.696 65 N CB -1.374 37.059 38.487 -0.090 0.000 0.946 65 N HN 0.838 nan 8.380 nan 0.000 0.548 66 Q N -1.847 118.006 119.800 0.087 0.000 2.101 66 Q HA 0.472 4.811 4.340 -0.002 0.000 0.236 66 Q C 0.062 176.121 176.000 0.099 0.000 0.772 66 Q CA 0.552 56.474 55.803 0.198 0.000 0.944 66 Q CB 1.147 30.007 28.738 0.204 0.000 1.171 66 Q HN 0.439 nan 8.270 nan 0.000 0.463 67 A N 0.823 123.651 122.820 0.014 0.000 2.594 67 A HA 0.612 4.931 4.320 -0.002 0.000 0.291 67 A C -2.487 175.036 177.584 -0.102 0.000 1.105 67 A CA -1.093 50.901 52.037 -0.072 0.000 0.694 67 A CB 0.943 19.862 19.000 -0.135 0.000 1.291 67 A HN -0.139 nan 8.150 nan 0.000 0.410 68 P HA 0.250 nan 4.420 nan 0.000 0.245 68 P C 0.709 177.874 177.300 -0.224 0.000 1.199 68 P CA 1.212 64.158 63.100 -0.257 0.000 0.807 68 P CB 0.699 32.100 31.700 -0.499 0.000 1.002 69 G N -0.003 108.661 108.800 -0.225 0.000 2.151 69 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.156 69 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.156 69 G C -0.167 174.775 174.900 0.069 0.000 1.017 69 G CA -0.102 44.971 45.100 -0.045 0.000 0.686 69 G HN 0.683 nan 8.290 nan 0.000 0.503 74 I N 2.133 122.227 120.570 -0.793 0.000 2.707 74 I HA 0.501 4.670 4.170 -0.002 0.000 0.309 74 I C -0.471 175.146 176.117 -0.834 0.000 1.001 74 I CA -0.639 60.223 61.300 -0.729 0.000 1.129 74 I CB 1.177 38.685 38.000 -0.821 0.000 1.308 74 I HN 0.167 nan 8.210 nan 0.000 0.466 75 Y N 4.064 124.171 120.300 -0.322 0.000 2.457 75 Y HA 0.642 5.191 4.550 -0.002 0.000 0.333 75 Y C -0.519 175.367 175.900 -0.024 0.000 1.119 75 Y CA -0.718 57.289 58.100 -0.154 0.000 1.143 75 Y CB 1.216 39.641 38.460 -0.059 0.000 1.230 75 Y HN 0.196 nan 8.280 nan 0.000 0.469 76 L N 3.286 124.613 121.223 0.173 0.000 2.294 76 L HA 0.472 4.811 4.340 -0.002 0.000 0.283 76 L C -0.627 176.416 176.870 0.288 0.000 1.015 76 L CA -0.608 54.358 54.840 0.210 0.000 0.831 76 L CB 1.145 43.316 42.059 0.186 0.000 1.217 76 L HN 0.465 nan 8.230 nan 0.000 0.420 77 K N 4.813 125.373 120.400 0.267 0.000 2.281 77 K HA 0.369 4.688 4.320 -0.002 0.000 0.272 77 K C -2.412 174.290 176.600 0.171 0.000 1.048 77 K CA -1.768 54.629 56.287 0.182 0.000 0.898 77 K CB 1.197 33.729 32.500 0.053 0.000 1.128 77 K HN 0.158 nan 8.250 nan 0.000 0.460 78 P HA -0.116 nan 4.420 nan 0.000 0.264 78 P C -0.060 177.281 177.300 0.069 0.000 1.183 78 P CA 0.138 63.267 63.100 0.048 0.000 0.763 78 P CB 0.861 32.559 31.700 -0.002 0.000 0.807 79 V N 1.950 121.910 119.914 0.078 0.000 3.251 79 V HA 0.442 4.561 4.120 -0.002 0.000 0.239 79 V C 0.454 176.603 176.094 0.092 0.000 1.332 79 V CA 1.192 63.555 62.300 0.105 0.000 1.224 79 V CB 0.514 32.422 31.823 0.143 0.000 1.004 79 V HN 0.680 nan 8.190 nan 0.000 0.464 80 A N -0.037 122.831 122.820 0.081 0.000 2.606 80 A HA 0.826 5.145 4.320 -0.002 0.000 0.293 80 A C -1.787 175.784 177.584 -0.023 0.000 1.082 80 A CA -0.412 51.615 52.037 -0.017 0.000 0.685 80 A CB 1.712 20.710 19.000 -0.002 0.000 1.284 80 A HN 0.594 nan 8.150 nan 0.000 0.408 81 Y N -1.421 118.591 120.300 -0.480 0.000 2.571 81 Y HA 0.858 5.406 4.550 -0.003 0.000 0.341 81 Y C -1.665 173.863 175.900 -0.620 0.000 1.076 81 Y CA -1.621 56.264 58.100 -0.358 0.000 1.029 81 Y CB 0.817 39.182 38.460 -0.159 0.000 1.308 81 Y HN 0.701 nan 8.280 nan 0.000 0.461 82 Y N 0.279 120.611 120.300 0.053 0.000 2.615 82 Y HA 0.674 5.223 4.550 -0.003 0.000 0.341 82 Y C -2.729 173.263 175.900 0.153 0.000 1.089 82 Y CA -3.053 55.051 58.100 0.007 0.000 1.049 82 Y CB 1.882 40.410 38.460 0.114 0.000 1.296 82 Y HN 0.383 nan 8.280 nan 0.000 0.470 83 P HA -0.027 nan 4.420 nan 0.000 0.268 83 P C -0.713 176.843 177.300 0.426 0.000 1.204 83 P CA 0.108 63.367 63.100 0.265 0.000 0.768 83 P CB 0.573 32.265 31.700 -0.013 0.000 0.842 84 D N 4.510 125.148 120.400 0.397 0.000 2.336 84 D HA 0.082 4.721 4.640 -0.002 0.000 0.249 84 D C -1.570 174.772 176.300 0.069 0.000 1.213 84 D CA -2.022 52.174 54.000 0.327 0.000 0.870 84 D CB 0.780 41.770 40.800 0.317 0.000 1.076 84 D HN 0.137 nan 8.370 nan 0.000 0.483 85 P HA -0.034 nan 4.420 nan 0.000 0.223 85 P C 0.848 177.598 177.300 -0.916 0.000 1.151 85 P CA 0.803 63.331 63.100 -0.954 0.000 0.787 85 P CB 0.092 30.976 31.700 -1.361 0.000 0.788 86 F N -0.471 119.341 119.950 -0.229 0.000 2.243 86 F HA 0.157 4.683 4.527 -0.001 0.000 0.287 86 F C 2.480 178.224 175.800 -0.093 0.000 1.067 86 F CA 0.733 58.644 58.000 -0.148 0.000 1.304 86 F CB -0.864 38.096 39.000 -0.065 0.000 1.087 86 F HN -0.332 nan 8.300 nan 0.000 0.513 87 R N 0.411 121.014 120.500 0.171 0.000 2.193 87 R HA 0.071 4.410 4.340 -0.002 0.000 0.213 87 R C 0.564 176.896 176.300 0.053 0.000 1.055 87 R CA 0.215 56.384 56.100 0.115 0.000 0.995 87 R CB -0.173 30.219 30.300 0.153 0.000 0.893 87 R HN 0.260 nan 8.270 nan 0.000 0.459 88 R N -1.596 118.908 120.500 0.007 0.000 3.596 88 R HA -0.283 4.056 4.340 -0.002 0.000 0.573 88 R C 0.826 177.201 176.300 0.124 0.000 0.241 88 R CA 0.952 57.062 56.100 0.018 0.000 1.773 88 R CB -1.501 28.733 30.300 -0.110 0.000 0.930 88 R HN 0.495 nan 8.270 nan 0.000 0.597 89 G N -0.121 108.765 108.800 0.142 0.000 2.552 89 G HA2 -0.319 3.641 3.960 -0.002 0.000 0.265 89 G HA3 -0.319 3.641 3.960 -0.002 0.000 0.265 89 G C -0.103 174.876 174.900 0.132 0.000 1.234 89 G CA 0.643 45.812 45.100 0.115 0.000 0.944 89 G HN 0.706 nan 8.290 nan 0.000 0.568 90 D N 1.876 122.336 120.400 0.099 0.000 2.319 90 D HA 0.108 4.747 4.640 -0.002 0.000 0.230 90 D C 0.977 177.348 176.300 0.117 0.000 1.094 90 D CA -0.015 54.043 54.000 0.097 0.000 0.856 90 D CB -0.260 40.581 40.800 0.067 0.000 0.915 90 D HN 0.310 nan 8.370 nan 0.000 0.517 91 N N 1.226 120.006 118.700 0.134 0.000 2.482 91 N HA 0.179 4.918 4.740 -0.002 0.000 0.260 91 N C 0.330 175.964 175.510 0.207 0.000 1.236 91 N CA 0.074 53.217 53.050 0.154 0.000 0.938 91 N CB 1.812 40.388 38.487 0.148 0.000 1.128 91 N HN 0.196 nan 8.380 nan 0.000 0.448 92 I N -1.636 119.067 120.570 0.223 0.000 2.894 92 I HA 0.426 4.595 4.170 -0.002 0.000 0.302 92 I C -1.473 174.822 176.117 0.297 0.000 1.188 92 I CA -0.793 60.674 61.300 0.278 0.000 1.014 92 I CB 2.116 40.282 38.000 0.277 0.000 1.242 92 I HN 0.028 nan 8.210 nan 0.000 0.430 93 V N 6.039 126.169 119.914 0.361 0.000 2.435 93 V HA 0.445 4.564 4.120 -0.002 0.000 0.290 93 V C -0.156 176.093 176.094 0.258 0.000 1.030 93 V CA -0.574 61.920 62.300 0.323 0.000 0.881 93 V CB 1.599 33.686 31.823 0.440 0.000 0.983 93 V HN 0.522 nan 8.190 nan 0.000 0.445 94 V N 5.987 125.945 119.914 0.075 0.000 2.350 94 V HA 0.342 4.461 4.120 -0.002 0.000 0.285 94 V C -0.254 175.798 176.094 -0.070 0.000 1.014 94 V CA -0.594 61.659 62.300 -0.078 0.000 0.831 94 V CB 1.553 33.044 31.823 -0.554 0.000 1.000 94 V HN 0.680 nan 8.190 nan 0.000 0.433 95 L N 5.872 127.133 121.223 0.063 0.000 2.385 95 L HA 0.671 5.010 4.340 -0.002 0.000 0.281 95 L C 0.433 177.350 176.870 0.078 0.000 1.106 95 L CA 0.336 55.229 54.840 0.088 0.000 0.856 95 L CB 0.344 42.521 42.059 0.197 0.000 1.186 95 L HN 0.741 nan 8.230 nan 0.000 0.453 96 A N 4.835 127.724 122.820 0.115 0.000 2.337 96 A HA 0.898 5.217 4.320 -0.002 0.000 0.329 96 A C -0.315 177.377 177.584 0.181 0.000 1.146 96 A CA -0.203 51.933 52.037 0.164 0.000 0.800 96 A CB 1.063 20.213 19.000 0.250 0.000 1.220 96 A HN 1.008 nan 8.150 nan 0.000 0.472 97 A N 0.590 123.524 122.820 0.191 0.000 2.304 97 A HA 0.550 4.869 4.320 -0.002 0.000 0.301 97 A C -0.135 177.548 177.584 0.166 0.000 1.132 97 A CA -0.325 51.803 52.037 0.151 0.000 0.819 97 A CB 0.166 19.286 19.000 0.198 0.000 1.094 97 A HN 0.981 nan 8.150 nan 0.000 0.492 98 C N 1.533 120.833 119.300 -0.001 0.000 2.285 98 C HA 0.565 5.024 4.460 -0.002 0.000 0.335 98 C C -0.617 174.252 174.990 -0.201 0.000 1.267 98 C CA -0.270 58.752 59.018 0.007 0.000 1.762 98 C CB -1.873 25.903 27.740 0.060 0.000 2.365 98 C HN 0.672 nan 8.230 nan 0.000 0.527 99 Y N 2.598 122.907 120.300 0.015 0.000 2.364 99 Y HA 0.345 4.894 4.550 -0.002 0.000 0.340 99 Y C 0.781 176.684 175.900 0.005 0.000 0.975 99 Y CA -0.614 57.478 58.100 -0.013 0.000 1.089 99 Y CB 0.963 39.397 38.460 -0.043 0.000 1.192 99 Y HN 0.631 nan 8.280 nan 0.000 0.454 100 N N 2.329 121.078 118.700 0.082 0.000 2.326 100 N HA -0.067 4.672 4.740 -0.002 0.000 0.239 100 N C 0.795 176.345 175.510 0.066 0.000 1.301 100 N CA 0.076 53.159 53.050 0.055 0.000 0.909 100 N CB 0.480 38.971 38.487 0.005 0.000 1.156 100 N HN 0.748 nan 8.380 nan 0.000 0.462 101 N N 0.662 119.398 118.700 0.061 0.000 2.519 101 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 101 N C -0.037 175.425 175.510 -0.079 0.000 1.062 101 N CA 0.758 53.785 53.050 -0.038 0.000 0.910 101 N CB -0.186 38.328 38.487 0.046 0.000 0.958 101 N HN 0.421 nan 8.380 nan 0.000 0.445 102 D N 0.673 121.051 120.400 -0.036 0.000 2.178 102 D HA -0.020 4.619 4.640 -0.002 0.000 0.202 102 D C 1.644 177.912 176.300 -0.052 0.000 0.974 102 D CA 1.730 55.708 54.000 -0.036 0.000 0.841 102 D CB -0.424 40.367 40.800 -0.015 0.000 0.953 102 D HN 0.529 nan 8.370 nan 0.000 0.478 103 G N -0.021 108.753 108.800 -0.043 0.000 2.195 103 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.224 103 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.224 103 G C 0.546 175.486 174.900 0.067 0.000 0.990 103 G CA 0.418 45.493 45.100 -0.042 0.000 0.639 103 G HN 0.510 nan 8.290 nan 0.000 0.514 104 T N 0.391 114.980 114.554 0.058 0.000 2.913 104 T HA 0.550 4.899 4.350 -0.002 0.000 0.297 104 T C -2.587 172.136 174.700 0.038 0.000 1.029 104 T CA -1.363 60.767 62.100 0.051 0.000 1.104 104 T CB 1.898 70.770 68.868 0.006 0.000 0.964 104 T HN 0.083 nan 8.240 nan 0.000 0.532 105 P HA 0.198 nan 4.420 nan 0.000 0.271 105 P C 0.166 177.336 177.300 -0.217 0.000 1.233 105 P CA -0.348 62.498 63.100 -0.424 0.000 0.764 105 P CB 0.190 31.676 31.700 -0.357 0.000 0.825 106 N N 3.084 121.655 118.700 -0.215 0.000 2.226 106 N HA -0.153 4.586 4.740 -0.002 0.000 0.232 106 N C 1.259 176.712 175.510 -0.096 0.000 1.255 106 N CA 0.653 53.648 53.050 -0.091 0.000 0.855 106 N CB 0.477 38.953 38.487 -0.017 0.000 1.095 106 N HN 0.219 nan 8.380 nan 0.000 0.444 107 K N 0.892 121.216 120.400 -0.126 0.000 2.097 107 K HA -0.236 4.083 4.320 -0.002 0.000 0.214 107 K C 0.918 177.268 176.600 -0.416 0.000 1.052 107 K CA 1.864 57.941 56.287 -0.349 0.000 0.932 107 K CB -0.332 31.745 32.500 -0.705 0.000 0.716 107 K HN 0.557 nan 8.250 nan 0.000 0.455 108 F N 0.244 120.121 119.950 -0.122 0.000 2.660 108 F HA 0.115 4.641 4.527 -0.001 0.000 0.302 108 F C 0.627 176.110 175.800 -0.527 0.000 1.103 108 F CA -0.597 57.203 58.000 -0.334 0.000 1.340 108 F CB -0.012 38.858 39.000 -0.216 0.000 1.048 108 F HN -0.076 nan 8.300 nan 0.000 0.551 109 N N 0.888 119.461 118.700 -0.211 0.000 2.469 109 N HA 0.010 4.749 4.740 -0.002 0.000 0.239 109 N C 0.221 175.703 175.510 -0.047 0.000 1.053 109 N CA 0.214 53.133 53.050 -0.217 0.000 0.937 109 N CB 0.085 38.395 38.487 -0.296 0.000 1.163 109 N HN 0.157 nan 8.380 nan 0.000 0.509 110 H N 2.113 121.183 119.070 0.000 0.000 2.594 110 H HA 0.161 4.717 4.556 -0.001 0.000 0.279 110 H C 1.478 176.762 175.328 -0.074 0.000 1.042 110 H CA -0.110 55.963 56.048 0.041 0.000 1.177 110 H CB 0.452 30.320 29.762 0.176 0.000 1.524 110 H HN 0.560 nan 8.280 nan 0.000 0.537 111 R N 0.229 120.563 120.500 -0.277 0.000 2.075 111 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 111 R C 1.872 178.098 176.300 -0.123 0.000 1.126 111 R CA 1.242 56.960 56.100 -0.636 0.000 0.963 111 R CB -0.009 29.773 30.300 -0.864 0.000 0.858 111 R HN 0.263 nan 8.270 nan 0.000 0.435 112 H N 0.425 119.440 119.070 -0.091 0.000 2.293 112 H HA -0.132 4.422 4.556 -0.002 0.000 0.300 112 H C 1.891 177.247 175.328 0.046 0.000 1.082 112 H CA 2.267 58.332 56.048 0.027 0.000 1.308 112 H CB -0.108 29.686 29.762 0.052 0.000 1.375 112 H HN 0.244 nan 8.280 nan 0.000 0.495 113 E N 0.215 120.441 120.200 0.043 0.000 2.049 113 E HA -0.199 4.150 4.350 -0.002 0.000 0.198 113 E C 2.305 178.869 176.600 -0.061 0.000 1.007 113 E CA 1.648 58.038 56.400 -0.016 0.000 0.809 113 E CB -0.675 29.051 29.700 0.043 0.000 0.749 113 E HN 0.558 nan 8.360 nan 0.000 0.450 114 A N 0.713 123.529 122.820 -0.007 0.000 1.908 114 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 114 A C 2.467 180.016 177.584 -0.059 0.000 1.181 114 A CA 2.338 54.339 52.037 -0.060 0.000 0.627 114 A CB -1.184 17.922 19.000 0.177 0.000 0.818 114 A HN 0.406 nan 8.150 nan 0.000 0.445 115 A N 0.014 122.901 122.820 0.112 0.000 1.903 115 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 115 A C 2.081 179.705 177.584 0.067 0.000 1.191 115 A CA 2.183 54.335 52.037 0.191 0.000 0.638 115 A CB -0.593 18.459 19.000 0.087 0.000 0.823 115 A HN 0.594 nan 8.150 nan 0.000 0.451 116 K N -0.682 119.667 120.400 -0.085 0.000 2.034 116 K HA -0.185 4.134 4.320 -0.002 0.000 0.214 116 K C 1.916 178.497 176.600 -0.031 0.000 1.051 116 K CA 1.798 58.037 56.287 -0.080 0.000 0.931 116 K CB -0.516 31.915 32.500 -0.116 0.000 0.715 116 K HN 0.465 nan 8.250 nan 0.000 0.446 117 L N -0.202 120.971 121.223 -0.084 0.000 2.012 117 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 117 L C 2.336 179.245 176.870 0.065 0.000 1.073 117 L CA 1.297 56.108 54.840 -0.048 0.000 0.748 117 L CB -0.380 41.566 42.059 -0.187 0.000 0.891 117 L HN 0.093 nan 8.230 nan 0.000 0.431 118 F N -0.358 119.706 119.950 0.190 0.000 2.171 118 F HA -0.187 4.339 4.527 -0.001 0.000 0.300 118 F C 2.513 178.402 175.800 0.149 0.000 1.090 118 F CA 0.979 59.101 58.000 0.204 0.000 1.293 118 F CB -1.176 37.947 39.000 0.205 0.000 1.013 118 F HN 0.028 nan 8.300 nan 0.000 0.486 119 A N 0.035 123.008 122.820 0.255 0.000 1.898 119 A HA 0.012 4.331 4.320 -0.002 0.000 0.216 119 A C 2.463 180.093 177.584 0.076 0.000 1.181 119 A CA 1.604 53.729 52.037 0.146 0.000 0.620 119 A CB -1.265 17.790 19.000 0.091 0.000 0.819 119 A HN 0.284 nan 8.150 nan 0.000 0.442 120 A N -0.874 121.953 122.820 0.013 0.000 1.865 120 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 120 A C 1.736 179.204 177.584 -0.192 0.000 1.191 120 A CA 1.462 53.411 52.037 -0.146 0.000 0.623 120 A CB -0.819 18.011 19.000 -0.284 0.000 0.826 120 A HN 0.658 nan 8.150 nan 0.000 0.444 121 H N -0.587 118.539 119.070 0.094 0.000 2.568 121 H HA 0.182 4.737 4.556 -0.002 0.000 0.302 121 H C 1.069 176.467 175.328 0.117 0.000 1.065 121 H CA 0.156 56.263 56.048 0.097 0.000 1.140 121 H CB 0.070 29.897 29.762 0.108 0.000 1.474 121 H HN 0.563 nan 8.280 nan 0.000 0.545 122 K N 0.575 121.082 120.400 0.179 0.000 2.097 122 K HA -0.212 4.107 4.320 -0.002 0.000 0.214 122 K C 1.239 177.909 176.600 0.116 0.000 1.052 122 K CA 1.982 58.358 56.287 0.148 0.000 0.932 122 K CB 0.162 32.722 32.500 0.100 0.000 0.716 122 K HN 0.256 nan 8.250 nan 0.000 0.455 123 D N 0.311 120.766 120.400 0.091 0.000 2.178 123 D HA -0.134 4.505 4.640 -0.002 0.000 0.201 123 D C 1.655 177.978 176.300 0.038 0.000 0.980 123 D CA 1.107 55.140 54.000 0.055 0.000 0.842 123 D CB -0.067 40.758 40.800 0.041 0.000 0.948 123 D HN 0.273 nan 8.370 nan 0.000 0.472 124 E N 0.437 120.679 120.200 0.071 0.000 2.208 124 E HA -0.045 4.304 4.350 -0.002 0.000 0.193 124 E C -0.271 176.306 176.600 -0.038 0.000 0.988 124 E CA 0.188 56.597 56.400 0.014 0.000 0.828 124 E CB 0.048 29.775 29.700 0.044 0.000 0.763 124 E HN 0.242 nan 8.360 nan 0.000 0.478 125 E N 0.376 120.592 120.200 0.027 0.000 2.291 125 E HA -0.221 4.128 4.350 -0.002 0.000 0.181 125 E C -0.726 175.827 176.600 -0.078 0.000 1.480 125 E CA 0.132 56.541 56.400 0.016 0.000 0.674 125 E CB -1.799 27.861 29.700 -0.067 0.000 1.108 125 E HN 0.382 nan 8.360 nan 0.000 0.357 126 I N -0.638 119.942 120.570 0.017 0.000 2.648 126 I HA 0.152 4.321 4.170 -0.002 0.000 0.284 126 I C 0.615 176.704 176.117 -0.046 0.000 1.153 126 I CA 0.199 61.420 61.300 -0.131 0.000 1.426 126 I CB 0.213 38.123 38.000 -0.150 0.000 1.381 126 I HN 0.061 nan 8.210 nan 0.000 0.571 127 W N 5.635 126.630 121.300 -0.508 0.000 2.666 127 W HA 0.602 5.262 4.660 -0.000 0.000 0.334 127 W C -0.824 175.304 176.519 -0.653 0.000 1.051 127 W CA -1.064 56.024 57.345 -0.430 0.000 1.224 127 W CB 1.132 30.468 29.460 -0.207 0.000 1.405 127 W HN 0.189 nan 8.180 nan 0.000 0.513 128 F N 0.942 120.963 119.950 0.119 0.000 2.561 128 F HA 0.783 5.308 4.527 -0.002 0.000 0.321 128 F C 0.718 176.483 175.800 -0.058 0.000 1.065 128 F CA -1.434 56.575 58.000 0.015 0.000 0.934 128 F CB 2.131 41.136 39.000 0.008 0.000 1.215 128 F HN 0.318 nan 8.300 nan 0.000 0.471 129 G N 2.697 111.561 108.800 0.106 0.000 2.737 129 G HA2 0.617 4.576 3.960 -0.002 0.000 0.290 129 G HA3 0.617 4.576 3.960 -0.002 0.000 0.290 129 G C -1.585 173.308 174.900 -0.010 0.000 1.482 129 G CA -0.582 44.514 45.100 -0.006 0.000 1.017 129 G HN 0.522 nan 8.290 nan 0.000 0.529 130 L N 1.444 122.642 121.223 -0.042 0.000 2.325 130 L HA 0.496 4.835 4.340 -0.002 0.000 0.279 130 L C -0.013 176.782 176.870 -0.127 0.000 1.054 130 L CA -0.742 54.045 54.840 -0.088 0.000 0.804 130 L CB 1.998 43.966 42.059 -0.151 0.000 1.200 130 L HN 0.510 nan 8.230 nan 0.000 0.436 131 E N 2.447 122.573 120.200 -0.122 0.000 2.173 131 E HA 0.174 4.523 4.350 -0.002 0.000 0.249 131 E C -0.845 175.604 176.600 -0.251 0.000 0.923 131 E CA -0.539 55.758 56.400 -0.172 0.000 0.754 131 E CB 1.425 31.053 29.700 -0.120 0.000 1.177 131 E HN 0.309 nan 8.360 nan 0.000 0.430 132 Q N 3.073 122.611 119.800 -0.437 0.000 2.323 132 Q HA 0.066 4.406 4.340 -0.002 0.000 0.257 132 Q C -0.802 175.077 176.000 -0.202 0.000 1.022 132 Q CA 0.306 55.844 55.803 -0.442 0.000 0.919 132 Q CB 0.466 28.634 28.738 -0.950 0.000 1.220 132 Q HN 0.333 nan 8.270 nan 0.000 0.427 133 E N 3.530 123.701 120.200 -0.048 0.000 2.231 133 E HA 0.427 4.776 4.350 -0.002 0.000 0.277 133 E C -1.062 175.617 176.600 0.132 0.000 0.999 133 E CA -0.698 55.703 56.400 0.001 0.000 0.827 133 E CB 1.047 30.707 29.700 -0.068 0.000 1.101 133 E HN 0.655 nan 8.360 nan 0.000 0.393 134 Y N -1.931 118.320 120.300 -0.083 0.000 2.655 134 Y HA 0.658 5.207 4.550 -0.002 0.000 0.336 134 Y C -0.803 175.034 175.900 -0.104 0.000 1.154 134 Y CA -1.183 56.782 58.100 -0.224 0.000 1.055 134 Y CB 1.423 39.583 38.460 -0.500 0.000 1.295 134 Y HN 0.183 nan 8.280 nan 0.000 0.465 135 T N 2.688 117.239 114.554 -0.006 0.000 2.886 135 T HA 0.541 4.890 4.350 -0.002 0.000 0.292 135 T C -0.747 174.007 174.700 0.091 0.000 1.012 135 T CA -0.753 61.339 62.100 -0.013 0.000 0.982 135 T CB 1.374 70.259 68.868 0.029 0.000 1.018 135 T HN 0.603 nan 8.240 nan 0.000 0.451 136 L N 2.651 123.858 121.223 -0.027 0.000 2.375 136 L HA 0.660 4.999 4.340 -0.002 0.000 0.271 136 L C -0.887 175.893 176.870 -0.149 0.000 1.107 136 L CA -0.597 54.237 54.840 -0.009 0.000 0.806 136 L CB 0.597 42.633 42.059 -0.038 0.000 1.146 136 L HN 0.579 nan 8.230 nan 0.000 0.447 137 F N -0.492 119.421 119.950 -0.062 0.000 2.601 137 F HA 0.280 4.805 4.527 -0.002 0.000 0.309 137 F C 0.230 176.082 175.800 0.087 0.000 1.089 137 F CA -0.967 57.011 58.000 -0.037 0.000 0.940 137 F CB 1.702 40.645 39.000 -0.094 0.000 1.273 137 F HN 0.400 nan 8.300 nan 0.000 0.450 138 D N 1.321 121.874 120.400 0.255 0.000 2.383 138 D HA -0.012 4.627 4.640 -0.002 0.000 0.233 138 D C 1.225 177.604 176.300 0.132 0.000 1.233 138 D CA 0.346 54.481 54.000 0.224 0.000 0.881 138 D CB 0.530 41.453 40.800 0.205 0.000 1.212 138 D HN 0.363 nan 8.370 nan 0.000 0.467 139 M N 0.833 120.432 119.600 -0.001 0.000 2.446 139 M HA -0.159 4.320 4.480 -0.002 0.000 0.263 139 M C 0.653 176.756 176.300 -0.330 0.000 1.066 139 M CA 1.251 56.415 55.300 -0.227 0.000 1.087 139 M CB -0.542 31.803 32.600 -0.425 0.000 1.406 139 M HN 0.429 nan 8.290 nan 0.000 0.459 140 Y N -0.342 119.983 120.300 0.041 0.000 2.524 140 Y HA 0.140 4.689 4.550 -0.001 0.000 0.266 140 Y C 0.289 176.207 175.900 0.028 0.000 1.180 140 Y CA -0.901 57.210 58.100 0.019 0.000 1.244 140 Y CB -0.116 38.345 38.460 0.002 0.000 1.125 140 Y HN 0.250 nan 8.280 nan 0.000 0.524 141 D N 0.560 121.055 120.400 0.158 0.000 2.870 141 D HA -0.177 4.462 4.640 -0.002 0.000 0.228 141 D C -1.030 175.434 176.300 0.275 0.000 1.147 141 D CA 1.074 55.166 54.000 0.153 0.000 0.757 141 D CB -0.776 40.035 40.800 0.019 0.000 1.091 141 D HN 0.381 nan 8.370 nan 0.000 0.429 142 D N -0.565 119.976 120.400 0.234 0.000 2.269 142 D HA 0.368 5.008 4.640 -0.002 0.000 0.244 142 D C 0.725 176.860 176.300 -0.273 0.000 0.992 142 D CA -0.652 53.368 54.000 0.033 0.000 0.894 142 D CB 1.650 42.419 40.800 -0.052 0.000 1.248 142 D HN -0.210 nan 8.370 nan 0.000 0.468 143 V N 1.670 121.095 119.914 -0.815 0.000 2.617 143 V HA -0.169 3.950 4.120 -0.002 0.000 0.304 143 V C 0.159 175.722 176.094 -0.885 0.000 1.040 143 V CA 0.191 61.603 62.300 -1.480 0.000 1.149 143 V CB -0.377 30.122 31.823 -2.207 0.000 0.914 143 V HN 0.437 nan 8.190 nan 0.000 0.487 144 Y N 4.315 124.132 120.300 -0.806 0.000 2.650 144 Y HA 0.398 4.947 4.550 -0.002 0.000 0.331 144 Y C 1.298 176.970 175.900 -0.380 0.000 1.165 144 Y CA 1.194 59.055 58.100 -0.398 0.000 1.473 144 Y CB 0.215 38.539 38.460 -0.226 0.000 1.224 144 Y HN 0.962 nan 8.280 nan 0.000 0.533 145 G N 3.586 111.898 108.800 -0.813 0.000 2.179 145 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.260 145 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.260 145 G C -0.231 174.441 174.900 -0.380 0.000 0.977 145 G CA -0.098 44.631 45.100 -0.619 0.000 0.641 145 G HN 0.605 nan 8.290 nan 0.000 0.533 146 W N 1.611 122.525 121.300 -0.644 0.000 2.190 146 W HA 0.552 5.211 4.660 -0.002 0.000 0.330 146 W C -1.517 174.802 176.519 -0.334 0.000 1.299 146 W CA -2.044 54.995 57.345 -0.511 0.000 1.215 146 W CB -0.436 28.700 29.460 -0.541 0.000 1.147 146 W HN -0.022 nan 8.180 nan 0.000 0.563 147 P HA -0.148 nan 4.420 nan 0.000 0.264 147 P C -0.423 176.827 177.300 -0.083 0.000 1.156 147 P CA 0.654 63.706 63.100 -0.080 0.000 0.756 147 P CB 0.299 31.948 31.700 -0.086 0.000 0.764 148 K N 2.773 123.129 120.400 -0.074 0.000 2.382 148 K HA 0.269 4.588 4.320 -0.002 0.000 0.286 148 K C 1.380 177.931 176.600 -0.081 0.000 1.062 148 K CA 0.360 56.597 56.287 -0.083 0.000 1.000 148 K CB -0.482 31.975 32.500 -0.073 0.000 0.954 148 K HN 0.796 nan 8.250 nan 0.000 0.470 149 G N 2.401 111.141 108.800 -0.102 0.000 2.245 149 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.264 149 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.264 149 G C 0.511 175.337 174.900 -0.123 0.000 0.985 149 G CA 0.202 45.245 45.100 -0.096 0.000 0.625 149 G HN 0.850 nan 8.290 nan 0.000 0.536 150 G N -1.354 107.360 108.800 -0.143 0.000 3.135 150 G HA2 0.709 4.668 3.960 -0.002 0.000 0.159 150 G HA3 0.709 4.668 3.960 -0.002 0.000 0.159 150 G C -0.893 173.783 174.900 -0.374 0.000 1.244 150 G CA -0.740 44.277 45.100 -0.139 0.000 0.965 150 G HN 0.467 nan 8.290 nan 0.000 0.599 151 Y N 0.092 120.351 120.300 -0.068 0.000 2.562 151 Y HA 0.494 5.043 4.550 -0.002 0.000 0.345 151 Y C -1.922 173.776 175.900 -0.335 0.000 1.045 151 Y CA -1.566 56.382 58.100 -0.252 0.000 1.028 151 Y CB 2.240 40.668 38.460 -0.054 0.000 1.297 151 Y HN 0.351 nan 8.280 nan 0.000 0.463 152 P HA 0.254 nan 4.420 nan 0.000 0.277 152 P C -0.463 176.858 177.300 0.034 0.000 1.276 152 P CA -0.347 62.582 63.100 -0.284 0.000 0.788 152 P CB 0.477 31.810 31.700 -0.610 0.000 1.114 153 A N 0.566 123.481 122.820 0.157 0.000 2.455 153 A HA 0.299 4.618 4.320 -0.002 0.000 0.244 153 A C -1.960 175.789 177.584 0.275 0.000 1.099 153 A CA -0.567 51.574 52.037 0.173 0.000 0.786 153 A CB -1.949 17.125 19.000 0.123 0.000 1.051 153 A HN 0.433 nan 8.150 nan 0.000 0.508 154 P HA 0.193 nan 4.420 nan 0.000 0.272 154 P C -0.458 176.944 177.300 0.171 0.000 1.240 154 P CA -0.301 62.811 63.100 0.021 0.000 0.791 154 P CB 0.332 31.968 31.700 -0.105 0.000 0.978 155 Q N -0.063 119.797 119.800 0.100 0.000 2.479 155 Q HA 0.329 4.668 4.340 -0.002 0.000 0.267 155 Q C 1.072 177.122 176.000 0.083 0.000 1.071 155 Q CA 1.266 57.232 55.803 0.272 0.000 0.935 155 Q CB -0.027 28.808 28.738 0.162 0.000 1.295 155 Q HN 0.819 nan 8.270 nan 0.000 0.476 156 G N 1.113 109.953 108.800 0.066 0.000 3.898 156 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.196 156 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.196 156 G C -1.728 173.100 174.900 -0.119 0.000 1.322 156 G CA 0.036 45.108 45.100 -0.047 0.000 0.942 156 G HN 0.632 nan 8.290 nan 0.000 0.400 157 P HA 0.285 nan 4.420 nan 0.000 0.255 157 P C 0.534 177.596 177.300 -0.397 0.000 1.248 157 P CA 0.531 63.394 63.100 -0.395 0.000 0.807 157 P CB -0.030 31.350 31.700 -0.534 0.000 1.150 158 Y N -1.264 119.052 120.300 0.026 0.000 2.389 158 Y HA 0.089 4.638 4.550 -0.002 0.000 0.292 158 Y C 1.388 177.258 175.900 -0.049 0.000 1.117 158 Y CA -0.646 57.442 58.100 -0.020 0.000 1.195 158 Y CB -1.267 37.206 38.460 0.022 0.000 1.076 158 Y HN -0.166 nan 8.280 nan 0.000 0.548 159 Y N 1.147 121.470 120.300 0.038 0.000 2.745 159 Y HA 0.050 4.600 4.550 -0.001 0.000 0.335 159 Y C 0.780 176.648 175.900 -0.054 0.000 1.212 159 Y CA -0.631 57.452 58.100 -0.029 0.000 1.535 159 Y CB -0.098 38.356 38.460 -0.010 0.000 1.220 159 Y HN 0.366 nan 8.280 nan 0.000 0.531 160 C N 4.360 123.315 119.300 -0.574 0.000 4.274 160 C HA -0.198 4.261 4.460 -0.002 0.000 0.297 160 C C 1.312 176.174 174.990 -0.213 0.000 1.446 160 C CA 0.453 59.196 59.018 -0.459 0.000 2.016 160 C CB -2.444 24.930 27.740 -0.611 0.000 1.273 160 C HN 1.300 nan 8.230 nan 0.000 0.782 161 G N -0.423 108.276 108.800 -0.168 0.000 2.594 161 G HA2 0.455 4.414 3.960 -0.002 0.000 0.243 161 G HA3 0.455 4.414 3.960 -0.002 0.000 0.243 161 G C -0.440 174.421 174.900 -0.066 0.000 1.229 161 G CA 0.641 45.682 45.100 -0.098 0.000 0.843 161 G HN 1.622 nan 8.290 nan 0.000 0.578 162 V N 0.250 120.135 119.914 -0.049 0.000 2.891 162 V HA 0.870 4.989 4.120 -0.002 0.000 0.304 162 V C -0.081 175.995 176.094 -0.030 0.000 1.171 162 V CA 0.862 63.149 62.300 -0.022 0.000 0.943 162 V CB 1.375 33.193 31.823 -0.007 0.000 1.037 162 V HN 2.550 nan 8.190 nan 0.000 0.427 163 G N 3.852 112.639 108.800 -0.022 0.000 2.528 163 G HA2 0.488 4.447 3.960 -0.002 0.000 0.681 163 G HA3 0.488 4.447 3.960 -0.002 0.000 0.681 163 G C 0.487 175.361 174.900 -0.042 0.000 1.340 163 G CA 0.030 45.112 45.100 -0.029 0.000 0.855 163 G HN 2.144 nan 8.290 nan 0.000 0.649 164 A N 0.214 123.015 122.820 -0.031 0.000 1.940 164 A HA 0.124 4.443 4.320 -0.002 0.000 0.221 164 A C 2.622 180.152 177.584 -0.090 0.000 1.190 164 A CA 3.050 55.065 52.037 -0.036 0.000 0.647 164 A CB -0.652 18.342 19.000 -0.009 0.000 0.821 164 A HN 2.359 nan 8.150 nan 0.000 0.457 165 G N -1.876 106.875 108.800 -0.081 0.000 2.939 165 G HA2 0.097 4.056 3.960 -0.002 0.000 0.210 165 G HA3 0.097 4.056 3.960 -0.002 0.000 0.210 165 G C 1.257 176.067 174.900 -0.150 0.000 1.160 165 G CA 0.318 45.357 45.100 -0.102 0.000 0.770 165 G HN 0.416 nan 8.290 nan 0.000 0.543 166 K N -0.085 120.237 120.400 -0.130 0.000 2.418 166 K HA 0.247 4.566 4.320 -0.002 0.000 0.195 166 K C -0.126 176.445 176.600 -0.049 0.000 1.035 166 K CA 0.164 56.423 56.287 -0.048 0.000 1.003 166 K CB 0.914 33.363 32.500 -0.085 0.000 0.793 166 K HN 0.214 nan 8.250 nan 0.000 0.494 167 V N 0.458 120.191 119.914 -0.302 0.000 3.077 167 V HA 0.317 4.436 4.120 -0.002 0.000 0.299 167 V C -2.008 173.885 176.094 -0.335 0.000 1.276 167 V CA -0.990 61.171 62.300 -0.231 0.000 0.993 167 V CB 2.079 33.874 31.823 -0.047 0.000 1.076 167 V HN 0.044 nan 8.190 nan 0.000 0.434 168 Y N 2.765 123.235 120.300 0.283 0.000 2.361 168 Y HA 0.661 5.210 4.550 -0.002 0.000 0.337 168 Y C 0.563 176.737 175.900 0.457 0.000 0.965 168 Y CA -0.110 58.211 58.100 0.369 0.000 1.091 168 Y CB 2.020 40.686 38.460 0.344 0.000 1.182 168 Y HN 1.070 nan 8.280 nan 0.000 0.450 169 A N 2.184 125.260 122.820 0.428 0.000 2.930 169 A HA -0.275 4.044 4.320 -0.002 0.000 0.273 169 A C 1.891 179.413 177.584 -0.103 0.000 1.435 169 A CA 1.115 53.211 52.037 0.098 0.000 0.780 169 A CB -1.775 17.109 19.000 -0.194 0.000 1.034 169 A HN 0.945 nan 8.150 nan 0.000 0.562 170 R N 0.358 120.884 120.500 0.045 0.000 2.105 170 R HA -0.239 4.100 4.340 -0.002 0.000 0.239 170 R C 1.930 178.091 176.300 -0.231 0.000 1.135 170 R CA 2.198 58.228 56.100 -0.116 0.000 0.967 170 R CB -0.336 30.035 30.300 0.117 0.000 0.861 170 R HN 0.852 nan 8.270 nan 0.000 0.442 171 D N 0.382 120.701 120.400 -0.136 0.000 2.123 171 D HA -0.267 4.372 4.640 -0.002 0.000 0.196 171 D C 1.911 178.008 176.300 -0.338 0.000 0.992 171 D CA 1.043 54.978 54.000 -0.108 0.000 0.833 171 D CB -0.580 40.274 40.800 0.090 0.000 0.954 171 D HN 0.221 nan 8.370 nan 0.000 0.455 172 M N 0.203 119.318 119.600 -0.808 0.000 2.086 172 M HA -0.114 4.365 4.480 -0.002 0.000 0.261 172 M C 2.034 177.965 176.300 -0.616 0.000 1.067 172 M CA 0.901 55.458 55.300 -1.239 0.000 1.116 172 M CB -0.415 31.243 32.600 -1.571 0.000 1.348 172 M HN -0.063 nan 8.290 nan 0.000 0.407 173 I N 1.415 121.605 120.570 -0.633 0.000 2.194 173 I HA -0.291 3.878 4.170 -0.002 0.000 0.246 173 I C 2.425 178.376 176.117 -0.277 0.000 1.093 173 I CA 1.488 62.434 61.300 -0.590 0.000 1.355 173 I CB -0.804 36.474 38.000 -1.203 0.000 1.046 173 I HN 0.337 nan 8.210 nan 0.000 0.413 174 E N 0.122 120.185 120.200 -0.228 0.000 2.072 174 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 174 E C 2.357 178.932 176.600 -0.042 0.000 0.985 174 E CA 1.300 57.664 56.400 -0.060 0.000 0.801 174 E CB -0.374 29.292 29.700 -0.056 0.000 0.750 174 E HN 0.496 nan 8.360 nan 0.000 0.452 175 A N 1.528 124.301 122.820 -0.078 0.000 1.908 175 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 175 A C 2.140 179.678 177.584 -0.076 0.000 1.181 175 A CA 1.850 53.859 52.037 -0.047 0.000 0.627 175 A CB -0.894 18.139 19.000 0.056 0.000 0.818 175 A HN 0.377 nan 8.150 nan 0.000 0.445 176 H N -2.186 116.783 119.070 -0.168 0.000 2.293 176 H HA -0.207 4.348 4.556 -0.001 0.000 0.300 176 H C 1.990 177.242 175.328 -0.127 0.000 1.082 176 H CA 2.077 58.012 56.048 -0.189 0.000 1.308 176 H CB -0.565 29.035 29.762 -0.270 0.000 1.375 176 H HN 0.654 nan 8.280 nan 0.000 0.495 177 Y N 1.199 121.353 120.300 -0.243 0.000 2.062 177 Y HA -0.375 4.175 4.550 0.000 0.000 0.276 177 Y C 2.949 178.700 175.900 -0.248 0.000 1.189 177 Y CA 1.554 59.513 58.100 -0.236 0.000 1.130 177 Y CB -0.018 38.379 38.460 -0.105 0.000 0.959 177 Y HN 0.205 nan 8.280 nan 0.000 0.499 178 R N 0.240 120.677 120.500 -0.105 0.000 2.080 178 R HA -0.212 4.127 4.340 -0.002 0.000 0.236 178 R C 2.502 178.657 176.300 -0.241 0.000 1.137 178 R CA 1.573 57.553 56.100 -0.199 0.000 0.943 178 R CB -1.107 29.078 30.300 -0.191 0.000 0.846 178 R HN 0.495 nan 8.270 nan 0.000 0.431 179 A N 0.010 122.603 122.820 -0.378 0.000 1.873 179 A HA -0.256 4.064 4.320 -0.002 0.000 0.218 179 A C 2.464 179.750 177.584 -0.496 0.000 1.193 179 A CA 1.931 53.589 52.037 -0.632 0.000 0.629 179 A CB -1.252 17.199 19.000 -0.915 0.000 0.826 179 A HN 0.516 nan 8.150 nan 0.000 0.447 180 C N -0.847 118.237 119.300 -0.360 0.000 2.413 180 C HA -0.107 4.352 4.460 -0.002 0.000 0.276 180 C C 2.671 177.642 174.990 -0.032 0.000 1.236 180 C CA 1.116 60.069 59.018 -0.107 0.000 1.735 180 C CB -1.655 25.965 27.740 -0.200 0.000 2.031 180 C HN 0.628 nan 8.230 nan 0.000 0.474 181 L N -0.708 120.490 121.223 -0.042 0.000 2.046 181 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 181 L C 2.517 179.379 176.870 -0.014 0.000 1.077 181 L CA 1.925 56.751 54.840 -0.023 0.000 0.747 181 L CB -0.826 41.187 42.059 -0.077 0.000 0.896 181 L HN 0.407 nan 8.230 nan 0.000 0.432 182 Y N 0.695 120.897 120.300 -0.164 0.000 2.181 182 Y HA -0.277 4.270 4.550 -0.005 0.000 0.288 182 Y C 2.417 178.267 175.900 -0.083 0.000 1.146 182 Y CA 1.430 59.440 58.100 -0.149 0.000 1.164 182 Y CB -0.130 38.191 38.460 -0.232 0.000 0.982 182 Y HN 0.111 nan 8.280 nan 0.000 0.515 183 A N -0.298 122.578 122.820 0.094 0.000 2.168 183 A HA 0.186 4.505 4.320 -0.002 0.000 0.215 183 A C 1.951 179.613 177.584 0.131 0.000 1.152 183 A CA 1.111 53.248 52.037 0.167 0.000 0.716 183 A CB -1.381 17.830 19.000 0.352 0.000 0.794 183 A HN 1.028 nan 8.150 nan 0.000 0.465 184 G N -1.397 107.428 108.800 0.043 0.000 2.136 184 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.242 184 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.242 184 G C 0.130 175.072 174.900 0.071 0.000 0.989 184 G CA 0.225 45.346 45.100 0.036 0.000 0.682 184 G HN 0.435 nan 8.290 nan 0.000 0.522 185 L N -0.311 120.944 121.223 0.053 0.000 2.483 185 L HA 0.265 4.604 4.340 -0.002 0.000 0.275 185 L C 1.236 178.122 176.870 0.027 0.000 1.220 185 L CA -0.095 54.757 54.840 0.021 0.000 0.833 185 L CB 0.436 42.476 42.059 -0.031 0.000 1.102 185 L HN 0.096 nan 8.230 nan 0.000 0.490 186 E N 2.436 122.647 120.200 0.019 0.000 2.515 186 E HA 0.139 4.489 4.350 -0.002 0.000 0.315 186 E C -0.232 176.387 176.600 0.030 0.000 1.523 186 E CA 0.048 56.452 56.400 0.007 0.000 1.704 186 E CB -0.357 29.324 29.700 -0.032 0.000 1.395 186 E HN 0.313 nan 8.360 nan 0.000 0.490 187 I N 1.366 121.973 120.570 0.061 0.000 2.347 187 I HA -0.002 4.167 4.170 -0.002 0.000 0.294 187 I C 1.174 177.353 176.117 0.105 0.000 1.090 187 I CA 0.240 61.595 61.300 0.091 0.000 1.314 187 I CB 0.575 38.626 38.000 0.084 0.000 1.423 187 I HN 0.293 nan 8.210 nan 0.000 0.503 188 S N 5.341 121.079 115.700 0.063 0.000 2.446 188 S HA 0.338 4.807 4.470 -0.002 0.000 0.225 188 S C 0.724 175.362 174.600 0.063 0.000 1.016 188 S CA 0.387 58.620 58.200 0.055 0.000 0.943 188 S CB 0.097 63.306 63.200 0.016 0.000 0.786 188 S HN 0.871 nan 8.310 nan 0.000 0.508 189 G N -0.218 108.573 108.800 -0.015 0.000 2.328 189 G HA2 0.522 4.481 3.960 -0.002 0.000 0.295 189 G HA3 0.522 4.481 3.960 -0.002 0.000 0.295 189 G C -2.039 172.748 174.900 -0.189 0.000 1.413 189 G CA -0.634 44.422 45.100 -0.074 0.000 0.817 189 G HN 0.388 nan 8.290 nan 0.000 0.546 190 I N 0.705 121.174 120.570 -0.168 0.000 2.969 190 I HA 0.695 4.864 4.170 -0.002 0.000 0.307 190 I C -1.326 174.833 176.117 0.071 0.000 1.149 190 I CA -1.013 60.250 61.300 -0.061 0.000 1.008 190 I CB 2.476 40.342 38.000 -0.223 0.000 1.232 190 I HN 0.891 nan 8.210 nan 0.000 0.435 191 N N 4.790 123.586 118.700 0.159 0.000 2.636 191 N HA 0.452 5.191 4.740 -0.002 0.000 0.261 191 N C -1.714 173.867 175.510 0.119 0.000 1.195 191 N CA -0.716 52.399 53.050 0.108 0.000 0.902 191 N CB 1.902 40.365 38.487 -0.041 0.000 1.627 191 N HN 0.599 nan 8.380 nan 0.000 0.491 192 A N 1.317 124.054 122.820 -0.139 0.000 2.409 192 A HA 0.319 4.638 4.320 -0.002 0.000 0.262 192 A C 0.407 177.739 177.584 -0.420 0.000 1.113 192 A CA -0.189 51.436 52.037 -0.686 0.000 0.790 192 A CB 0.314 18.742 19.000 -0.953 0.000 1.046 192 A HN 0.680 nan 8.150 nan 0.000 0.496 193 E N 1.236 121.211 120.200 -0.376 0.000 2.602 193 E HA 0.253 4.602 4.350 -0.002 0.000 0.255 193 E C 1.510 178.140 176.600 0.050 0.000 1.268 193 E CA -0.504 55.848 56.400 -0.079 0.000 1.007 193 E CB 0.837 30.485 29.700 -0.086 0.000 1.208 193 E HN 0.304 nan 8.360 nan 0.000 0.584 194 V N 0.576 120.586 119.914 0.160 0.000 2.307 194 V HA -0.138 3.981 4.120 -0.002 0.000 0.245 194 V C 1.616 177.855 176.094 0.242 0.000 1.045 194 V CA 1.303 63.730 62.300 0.212 0.000 1.024 194 V CB -0.234 31.666 31.823 0.128 0.000 0.651 194 V HN 0.566 nan 8.190 nan 0.000 0.449 195 M N 1.937 121.648 119.600 0.184 0.000 2.228 195 M HA 0.243 4.722 4.480 -0.002 0.000 0.351 195 M C -2.458 173.862 176.300 0.032 0.000 1.233 195 M CA -1.545 53.895 55.300 0.233 0.000 1.129 195 M CB 1.182 33.930 32.600 0.245 0.000 1.604 195 M HN -0.010 nan 8.290 nan 0.000 0.457 196 P HA 0.026 nan 4.420 nan 0.000 0.265 196 P C -0.406 176.956 177.300 0.103 0.000 1.193 196 P CA 0.510 63.467 63.100 -0.239 0.000 0.765 196 P CB 0.474 31.797 31.700 -0.628 0.000 0.823 197 S N -0.174 115.623 115.700 0.163 0.000 3.635 197 S HA -0.276 4.193 4.470 -0.002 0.000 0.328 197 S C 0.014 174.549 174.600 -0.108 0.000 1.135 197 S CA 0.751 59.007 58.200 0.093 0.000 0.942 197 S CB -2.606 60.589 63.200 -0.008 0.000 0.930 197 S HN 0.777 nan 8.310 nan 0.000 0.512 198 Q N -0.350 119.296 119.800 -0.257 0.000 2.340 198 Q HA 0.676 5.015 4.340 -0.002 0.000 0.268 198 Q C -1.217 174.482 176.000 -0.502 0.000 1.031 198 Q CA -0.825 54.808 55.803 -0.284 0.000 0.804 198 Q CB 1.066 29.702 28.738 -0.170 0.000 1.286 198 Q HN 0.486 nan 8.270 nan 0.000 0.448 199 W N 1.258 122.181 121.300 -0.628 0.000 2.967 199 W HA 0.538 5.198 4.660 -0.000 0.000 0.342 199 W C -0.574 175.565 176.519 -0.633 0.000 1.162 199 W CA -0.544 56.422 57.345 -0.632 0.000 1.085 199 W CB 1.565 30.595 29.460 -0.717 0.000 1.460 199 W HN 0.552 nan 8.180 nan 0.000 0.584 200 E N 1.072 121.296 120.200 0.040 0.000 2.331 200 E HA 0.509 4.858 4.350 -0.002 0.000 0.275 200 E C -1.797 174.981 176.600 0.297 0.000 0.895 200 E CA -0.782 55.671 56.400 0.089 0.000 0.753 200 E CB 1.888 31.579 29.700 -0.015 0.000 1.216 200 E HN 0.291 nan 8.360 nan 0.000 0.434 201 F N 0.522 120.595 119.950 0.205 0.000 2.576 201 F HA 0.594 5.121 4.527 -0.000 0.000 0.313 201 F C -1.138 174.678 175.800 0.025 0.000 1.078 201 F CA -0.903 57.140 58.000 0.072 0.000 0.921 201 F CB 1.295 40.350 39.000 0.091 0.000 1.232 201 F HN 0.201 nan 8.300 nan 0.000 0.459 202 Q N 2.095 121.937 119.800 0.071 0.000 2.312 202 Q HA 0.724 5.063 4.340 -0.002 0.000 0.263 202 Q C -1.307 174.741 176.000 0.081 0.000 0.995 202 Q CA -1.008 54.785 55.803 -0.016 0.000 0.853 202 Q CB 2.679 31.402 28.738 -0.025 0.000 1.300 202 Q HN 0.655 nan 8.270 nan 0.000 0.448 203 V N 1.517 121.452 119.914 0.035 0.000 2.444 203 V HA 0.976 5.095 4.120 -0.002 0.000 0.294 203 V C 0.162 176.251 176.094 -0.008 0.000 1.022 203 V CA -0.230 62.102 62.300 0.053 0.000 0.850 203 V CB 1.298 33.175 31.823 0.090 0.000 0.992 203 V HN 0.893 nan 8.190 nan 0.000 0.426 204 G N 5.688 114.472 108.800 -0.026 0.000 2.339 204 G HA2 0.468 4.427 3.960 -0.002 0.000 0.302 204 G HA3 0.468 4.427 3.960 -0.002 0.000 0.302 204 G C -3.605 171.231 174.900 -0.108 0.000 1.425 204 G CA -0.744 44.314 45.100 -0.070 0.000 0.899 204 G HN 0.514 nan 8.290 nan 0.000 0.619 205 P HA 0.668 nan 4.420 nan 0.000 0.286 205 P C -0.570 176.539 177.300 -0.319 0.000 1.261 205 P CA -0.518 62.434 63.100 -0.247 0.000 0.821 205 P CB 1.431 32.902 31.700 -0.382 0.000 1.013 206 C N 0.764 119.937 119.300 -0.211 0.000 2.667 206 C HA 0.618 5.077 4.460 -0.002 0.000 0.323 206 C C -0.045 174.850 174.990 -0.159 0.000 1.214 206 C CA -0.198 58.713 59.018 -0.178 0.000 1.721 206 C CB 1.806 29.520 27.740 -0.043 0.000 2.275 206 C HN 0.510 nan 8.230 nan 0.000 0.491 207 T N 1.703 116.176 114.554 -0.136 0.000 2.767 207 T HA 0.547 4.896 4.350 -0.002 0.000 0.284 207 T C 0.989 175.641 174.700 -0.080 0.000 0.973 207 T CA 0.755 62.839 62.100 -0.027 0.000 0.996 207 T CB 1.111 70.002 68.868 0.037 0.000 0.927 207 T HN 1.367 nan 8.240 nan 0.000 0.456 208 G N 3.596 112.293 108.800 -0.171 0.000 2.704 208 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.344 208 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.344 208 G C 1.077 175.351 174.900 -1.045 0.000 1.200 208 G CA 0.524 45.017 45.100 -1.012 0.000 0.962 208 G HN 0.615 nan 8.290 nan 0.000 0.552 209 I N 2.200 122.411 120.570 -0.597 0.000 2.493 209 I HA -0.042 4.127 4.170 -0.002 0.000 0.254 209 I C 2.348 178.511 176.117 0.077 0.000 1.160 209 I CA 2.009 63.273 61.300 -0.060 0.000 1.445 209 I CB -1.161 36.936 38.000 0.161 0.000 1.086 209 I HN 0.358 nan 8.210 nan 0.000 0.433 210 D N 0.151 120.557 120.400 0.009 0.000 2.149 210 D HA -0.246 4.393 4.640 -0.002 0.000 0.198 210 D C 2.032 178.369 176.300 0.061 0.000 0.990 210 D CA 1.076 55.112 54.000 0.060 0.000 0.839 210 D CB -0.086 40.724 40.800 0.016 0.000 0.948 210 D HN 0.167 nan 8.370 nan 0.000 0.460 211 M N 0.689 120.306 119.600 0.027 0.000 2.065 211 M HA -0.074 4.405 4.480 -0.002 0.000 0.259 211 M C 2.078 178.345 176.300 -0.055 0.000 1.071 211 M CA 2.086 57.387 55.300 0.002 0.000 1.109 211 M CB -1.037 31.571 32.600 0.015 0.000 1.313 211 M HN 0.019 nan 8.290 nan 0.000 0.408 212 G N -0.515 108.261 108.800 -0.041 0.000 2.459 212 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.217 212 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.217 212 G C 1.251 176.120 174.900 -0.052 0.000 1.183 212 G CA 1.309 46.260 45.100 -0.248 0.000 0.776 212 G HN 0.496 nan 8.290 nan 0.000 0.552 213 D N 0.395 120.948 120.400 0.255 0.000 2.106 213 D HA -0.110 4.529 4.640 -0.002 0.000 0.191 213 D C 2.710 179.125 176.300 0.190 0.000 0.997 213 D CA 1.159 55.354 54.000 0.325 0.000 0.834 213 D CB -0.377 40.620 40.800 0.327 0.000 0.956 213 D HN 0.413 nan 8.370 nan 0.000 0.448 214 Q N -0.443 119.420 119.800 0.104 0.000 2.079 214 Q HA -0.098 4.241 4.340 -0.002 0.000 0.200 214 Q C 2.257 178.234 176.000 -0.040 0.000 0.974 214 Q CA 0.444 56.252 55.803 0.008 0.000 0.840 214 Q CB -0.159 28.593 28.738 0.022 0.000 0.898 214 Q HN 0.188 nan 8.270 nan 0.000 0.430 215 L N -0.171 121.011 121.223 -0.069 0.000 2.017 215 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 215 L C 1.739 178.516 176.870 -0.155 0.000 1.073 215 L CA 1.814 56.577 54.840 -0.128 0.000 0.745 215 L CB -0.753 41.118 42.059 -0.313 0.000 0.894 215 L HN 0.258 nan 8.230 nan 0.000 0.432 216 W N -1.208 120.006 121.300 -0.143 0.000 2.338 216 W HA -0.270 4.389 4.660 -0.002 0.000 0.304 216 W C 2.535 178.980 176.519 -0.123 0.000 1.212 216 W CA 0.863 58.126 57.345 -0.136 0.000 1.264 216 W CB -0.221 29.160 29.460 -0.131 0.000 1.142 216 W HN 0.116 nan 8.180 nan 0.000 0.512 217 M N -0.262 119.353 119.600 0.025 0.000 2.132 217 M HA -0.124 4.355 4.480 -0.002 0.000 0.263 217 M C 2.307 178.340 176.300 -0.444 0.000 1.065 217 M CA 1.860 56.976 55.300 -0.307 0.000 1.122 217 M CB -1.773 30.452 32.600 -0.625 0.000 1.365 217 M HN 0.089 nan 8.290 nan 0.000 0.411 218 A N 0.191 122.876 122.820 -0.225 0.000 1.908 218 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 218 A C 2.276 179.926 177.584 0.111 0.000 1.181 218 A CA 1.801 53.795 52.037 -0.071 0.000 0.627 218 A CB -0.648 18.380 19.000 0.046 0.000 0.818 218 A HN 0.482 nan 8.150 nan 0.000 0.445 219 R N -2.246 118.339 120.500 0.142 0.000 2.081 219 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 219 R C 2.194 178.674 176.300 0.300 0.000 1.131 219 R CA 1.655 57.883 56.100 0.214 0.000 0.960 219 R CB -0.593 29.756 30.300 0.083 0.000 0.856 219 R HN 0.742 nan 8.270 nan 0.000 0.436 220 Y N 0.811 121.188 120.300 0.128 0.000 2.081 220 Y HA -0.317 4.232 4.550 -0.002 0.000 0.280 220 Y C 1.883 177.945 175.900 0.270 0.000 1.163 220 Y CA 1.611 59.782 58.100 0.117 0.000 1.135 220 Y CB -0.271 38.161 38.460 -0.046 0.000 0.970 220 Y HN -0.107 nan 8.280 nan 0.000 0.498 221 F N -0.165 119.841 119.950 0.093 0.000 2.120 221 F HA -0.270 4.257 4.527 0.001 0.000 0.300 221 F C 2.273 178.166 175.800 0.156 0.000 1.095 221 F CA 1.271 59.354 58.000 0.139 0.000 1.249 221 F CB -1.574 37.481 39.000 0.091 0.000 0.995 221 F HN 0.240 nan 8.300 nan 0.000 0.480 222 L N -0.120 121.263 121.223 0.268 0.000 1.955 222 L HA -0.242 4.097 4.340 -0.002 0.000 0.213 222 L C 2.701 179.461 176.870 -0.183 0.000 1.072 222 L CA 2.033 56.748 54.840 -0.207 0.000 0.755 222 L CB -1.295 40.365 42.059 -0.666 0.000 0.888 222 L HN 0.149 nan 8.230 nan 0.000 0.432 223 H N -0.713 118.298 119.070 -0.099 0.000 2.321 223 H HA -0.230 4.325 4.556 -0.002 0.000 0.295 223 H C 2.418 177.635 175.328 -0.185 0.000 1.102 223 H CA 2.152 58.132 56.048 -0.113 0.000 1.266 223 H CB -0.094 29.628 29.762 -0.066 0.000 1.363 223 H HN 0.189 nan 8.280 nan 0.000 0.492 224 R N 1.046 121.443 120.500 -0.172 0.000 2.075 224 R HA -0.072 4.267 4.340 -0.002 0.000 0.232 224 R C 2.459 178.543 176.300 -0.360 0.000 1.126 224 R CA 1.261 57.094 56.100 -0.446 0.000 0.963 224 R CB -1.054 28.664 30.300 -0.971 0.000 0.858 224 R HN 0.180 nan 8.270 nan 0.000 0.435 225 V N 0.430 120.302 119.914 -0.071 0.000 2.453 225 V HA -0.027 4.092 4.120 -0.002 0.000 0.247 225 V C 1.991 178.182 176.094 0.161 0.000 1.048 225 V CA 1.831 64.246 62.300 0.191 0.000 1.049 225 V CB -0.442 31.604 31.823 0.371 0.000 0.672 225 V HN 0.476 nan 8.190 nan 0.000 0.457 226 A N -0.756 122.079 122.820 0.025 0.000 1.972 226 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 226 A C 1.984 179.619 177.584 0.085 0.000 1.169 226 A CA 1.794 53.839 52.037 0.014 0.000 0.635 226 A CB -0.560 18.360 19.000 -0.134 0.000 0.810 226 A HN 0.687 nan 8.150 nan 0.000 0.446 227 E N -0.100 120.103 120.200 0.006 0.000 2.114 227 E HA -0.259 4.090 4.350 -0.002 0.000 0.199 227 E C 1.762 178.358 176.600 -0.006 0.000 1.008 227 E CA 1.659 58.044 56.400 -0.026 0.000 0.810 227 E CB -0.237 29.404 29.700 -0.099 0.000 0.739 227 E HN 0.766 nan 8.360 nan 0.000 0.456 228 E N -0.668 119.540 120.200 0.015 0.000 2.409 228 E HA -0.117 4.232 4.350 -0.002 0.000 0.198 228 E C 0.881 177.333 176.600 -0.245 0.000 1.024 228 E CA 0.535 56.866 56.400 -0.115 0.000 0.861 228 E CB 0.044 29.651 29.700 -0.156 0.000 0.788 228 E HN 0.296 nan 8.360 nan 0.000 0.521 229 F N -0.574 119.337 119.950 -0.065 0.000 2.654 229 F HA 0.294 4.820 4.527 -0.002 0.000 0.303 229 F C 1.353 177.131 175.800 -0.036 0.000 1.099 229 F CA -0.121 57.847 58.000 -0.053 0.000 1.270 229 F CB 1.131 40.072 39.000 -0.099 0.000 1.024 229 F HN -0.047 nan 8.300 nan 0.000 0.548 230 G N 1.935 110.794 108.800 0.099 0.000 2.258 230 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.274 230 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.274 230 G C 0.009 174.950 174.900 0.068 0.000 1.021 230 G CA 0.108 45.244 45.100 0.060 0.000 0.798 230 G HN 0.404 nan 8.290 nan 0.000 0.507 231 I N -0.044 120.540 120.570 0.025 0.000 2.354 231 I HA 0.332 4.501 4.170 -0.002 0.000 0.292 231 I C 0.549 176.648 176.117 -0.029 0.000 0.989 231 I CA -0.754 60.513 61.300 -0.055 0.000 1.188 231 I CB 1.481 39.314 38.000 -0.279 0.000 1.342 231 I HN -0.062 nan 8.210 nan 0.000 0.457 232 K N 6.183 126.597 120.400 0.023 0.000 2.174 232 K HA 0.571 4.890 4.320 -0.002 0.000 0.275 232 K C -0.790 175.814 176.600 0.007 0.000 1.015 232 K CA -0.538 55.765 56.287 0.026 0.000 0.933 232 K CB 1.684 34.204 32.500 0.034 0.000 1.025 232 K HN 0.426 nan 8.250 nan 0.000 0.463 233 I N 1.165 121.697 120.570 -0.064 0.000 2.377 233 I HA 0.076 4.245 4.170 -0.002 0.000 0.293 233 I C -0.055 175.945 176.117 -0.195 0.000 0.987 233 I CA -0.126 61.048 61.300 -0.211 0.000 1.185 233 I CB 1.887 39.556 38.000 -0.553 0.000 1.341 233 I HN 0.438 nan 8.210 nan 0.000 0.455 234 S N 5.626 121.214 115.700 -0.187 0.000 2.530 234 S HA 0.449 4.918 4.470 -0.002 0.000 0.322 234 S C 0.063 174.558 174.600 -0.175 0.000 1.085 234 S CA -0.470 57.655 58.200 -0.124 0.000 1.096 234 S CB 0.290 63.440 63.200 -0.084 0.000 0.988 234 S HN 0.438 nan 8.310 nan 0.000 0.466 235 F N 3.002 123.007 119.950 0.091 0.000 2.692 235 F HA 0.246 4.772 4.527 -0.002 0.000 0.303 235 F C 1.489 177.337 175.800 0.080 0.000 1.114 235 F CA -0.346 57.701 58.000 0.079 0.000 1.361 235 F CB -0.113 38.907 39.000 0.034 0.000 1.063 235 F HN 0.641 nan 8.300 nan 0.000 0.550 236 H N 2.711 121.859 119.070 0.131 0.000 2.928 236 H HA 0.008 4.563 4.556 -0.002 0.000 0.338 236 H C -1.722 173.665 175.328 0.098 0.000 1.047 236 H CA -0.995 55.110 56.048 0.094 0.000 1.435 236 H CB 1.458 31.241 29.762 0.036 0.000 1.428 236 H HN -0.015 nan 8.280 nan 0.000 0.590 237 P HA -0.026 nan 4.420 nan 0.000 0.223 237 P C -0.241 177.177 177.300 0.196 0.000 1.151 237 P CA 1.178 64.299 63.100 0.035 0.000 0.787 237 P CB 0.410 32.069 31.700 -0.069 0.000 0.788 238 K N -1.020 119.661 120.400 0.468 0.000 2.984 238 K HA 0.254 4.573 4.320 -0.002 0.000 0.211 238 K C -2.416 174.359 176.600 0.292 0.000 1.174 238 K CA -1.741 54.761 56.287 0.358 0.000 0.978 238 K CB 0.174 32.847 32.500 0.289 0.000 1.212 238 K HN -0.200 nan 8.250 nan 0.000 0.589 239 P HA -0.089 nan 4.420 nan 0.000 0.217 239 P C -0.360 176.951 177.300 0.018 0.000 1.150 239 P CA 0.654 63.789 63.100 0.059 0.000 0.832 239 P CB 0.464 32.262 31.700 0.162 0.000 0.787 240 L N -0.128 121.134 121.223 0.064 0.000 2.356 240 L HA 0.302 4.641 4.340 -0.002 0.000 0.277 240 L C 0.188 177.202 176.870 0.241 0.000 0.996 240 L CA -1.001 53.898 54.840 0.099 0.000 0.822 240 L CB 2.075 44.122 42.059 -0.019 0.000 1.256 240 L HN -0.134 nan 8.230 nan 0.000 0.413 241 K N 2.527 123.058 120.400 0.219 0.000 2.355 241 K HA 0.576 4.895 4.320 -0.002 0.000 0.270 241 K C 0.452 177.229 176.600 0.296 0.000 1.003 241 K CA 0.191 56.608 56.287 0.216 0.000 0.957 241 K CB 1.027 33.622 32.500 0.158 0.000 0.939 241 K HN 0.833 nan 8.250 nan 0.000 0.482 242 G N 1.750 110.671 108.800 0.203 0.000 2.301 242 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.194 242 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.194 242 G C -0.549 174.380 174.900 0.049 0.000 1.266 242 G CA -0.309 44.866 45.100 0.125 0.000 1.210 242 G HN 0.547 nan 8.290 nan 0.000 0.524 243 D N 0.212 120.540 120.400 -0.119 0.000 2.360 243 D HA 0.183 4.822 4.640 -0.002 0.000 0.210 243 D C 0.525 176.747 176.300 -0.129 0.000 1.047 243 D CA -0.121 53.781 54.000 -0.163 0.000 0.854 243 D CB -0.015 40.625 40.800 -0.266 0.000 0.936 243 D HN 0.364 nan 8.370 nan 0.000 0.514 244 W N 2.206 123.557 121.300 0.085 0.000 2.295 244 W HA 0.046 4.705 4.660 -0.001 0.000 0.335 244 W C 0.977 177.551 176.519 0.092 0.000 1.351 244 W CA -0.764 56.651 57.345 0.116 0.000 1.273 244 W CB -0.061 29.515 29.460 0.193 0.000 1.214 244 W HN -0.224 nan 8.180 nan 0.000 0.563 245 N N 1.838 120.722 118.700 0.307 0.000 2.345 245 N HA 0.074 4.813 4.740 -0.002 0.000 0.243 245 N C 0.670 176.287 175.510 0.179 0.000 1.246 245 N CA 0.625 53.787 53.050 0.187 0.000 0.863 245 N CB 0.438 39.010 38.487 0.141 0.000 1.096 245 N HN 0.549 nan 8.380 nan 0.000 0.446 246 G N -0.471 108.414 108.800 0.142 0.000 2.553 246 G HA2 0.563 4.522 3.960 -0.002 0.000 0.278 246 G HA3 0.563 4.522 3.960 -0.002 0.000 0.278 246 G C -1.032 173.932 174.900 0.106 0.000 1.349 246 G CA -0.191 44.992 45.100 0.138 0.000 1.037 246 G HN 0.653 nan 8.290 nan 0.000 0.508 247 A N -0.922 121.959 122.820 0.102 0.000 2.357 247 A HA 0.787 5.106 4.320 -0.002 0.000 0.295 247 A C 0.189 177.813 177.584 0.066 0.000 1.121 247 A CA 0.120 52.198 52.037 0.069 0.000 0.742 247 A CB 1.331 20.380 19.000 0.081 0.000 1.181 247 A HN 1.391 nan 8.150 nan 0.000 0.454 248 G N -0.780 108.041 108.800 0.035 0.000 2.597 248 G HA2 0.497 4.456 3.960 -0.002 0.000 0.317 248 G HA3 0.497 4.456 3.960 -0.002 0.000 0.317 248 G C -0.602 174.301 174.900 0.004 0.000 1.230 248 G CA -0.294 44.844 45.100 0.064 0.000 0.996 248 G HN 1.276 nan 8.290 nan 0.000 0.490 249 C N 1.168 120.486 119.300 0.030 0.000 3.414 249 C HA 0.434 4.893 4.460 -0.002 0.000 0.208 249 C C 0.367 175.375 174.990 0.030 0.000 1.422 249 C CA -0.753 58.238 59.018 -0.045 0.000 1.437 249 C CB -2.250 25.418 27.740 -0.120 0.000 1.850 249 C HN 0.770 nan 8.230 nan 0.000 0.481 250 H N 2.268 121.296 119.070 -0.069 0.000 3.231 250 H HA 0.097 4.652 4.556 -0.001 0.000 0.280 250 H C 0.873 176.171 175.328 -0.050 0.000 0.901 250 H CA 0.512 56.539 56.048 -0.035 0.000 1.414 250 H CB 0.658 30.424 29.762 0.007 0.000 1.433 250 H HN 0.781 nan 8.280 nan 0.000 0.549 251 A N 5.515 128.364 122.820 0.048 0.000 2.269 251 A HA 0.126 4.445 4.320 -0.002 0.000 0.302 251 A C 0.196 177.823 177.584 0.072 0.000 1.266 251 A CA -0.865 51.191 52.037 0.031 0.000 0.894 251 A CB 0.236 19.224 19.000 -0.020 0.000 1.147 251 A HN 0.724 nan 8.150 nan 0.000 0.537 252 N N 1.447 120.177 118.700 0.050 0.000 2.455 252 N HA 0.490 5.229 4.740 -0.002 0.000 0.280 252 N C -0.833 174.636 175.510 -0.069 0.000 1.055 252 N CA -0.027 53.009 53.050 -0.023 0.000 0.961 252 N CB 1.905 40.317 38.487 -0.126 0.000 1.121 252 N HN 0.337 nan 8.380 nan 0.000 0.476 253 V N 0.589 120.293 119.914 -0.349 0.000 2.876 253 V HA 0.678 4.797 4.120 -0.002 0.000 0.312 253 V C -0.224 175.654 176.094 -0.359 0.000 1.085 253 V CA -0.761 61.281 62.300 -0.430 0.000 0.945 253 V CB 1.890 33.346 31.823 -0.612 0.000 1.017 253 V HN 0.855 nan 8.190 nan 0.000 0.428 254 S N 1.466 117.058 115.700 -0.180 0.000 2.543 254 S HA 0.754 5.223 4.470 -0.002 0.000 0.274 254 S C -0.680 173.836 174.600 -0.139 0.000 1.149 254 S CA -0.231 57.943 58.200 -0.044 0.000 0.866 254 S CB 2.089 65.317 63.200 0.046 0.000 1.111 254 S HN 1.149 nan 8.310 nan 0.000 0.457 255 T N -0.352 114.144 114.554 -0.098 0.000 2.949 255 T HA 0.521 4.870 4.350 -0.002 0.000 0.287 255 T C 1.010 175.550 174.700 -0.267 0.000 1.034 255 T CA -0.875 61.116 62.100 -0.182 0.000 1.018 255 T CB 1.560 70.375 68.868 -0.089 0.000 1.135 255 T HN 0.785 nan 8.240 nan 0.000 0.532 256 K N 0.554 120.767 120.400 -0.312 0.000 2.074 256 K HA -0.230 4.089 4.320 -0.002 0.000 0.209 256 K C 1.984 178.444 176.600 -0.233 0.000 1.048 256 K CA 2.207 58.303 56.287 -0.318 0.000 0.926 256 K CB -0.243 32.111 32.500 -0.244 0.000 0.713 256 K HN 0.797 nan 8.250 nan 0.000 0.444 257 E N 0.247 120.302 120.200 -0.243 0.000 2.077 257 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 257 E C 2.065 178.615 176.600 -0.083 0.000 0.989 257 E CA 1.645 57.864 56.400 -0.300 0.000 0.800 257 E CB -0.251 29.001 29.700 -0.747 0.000 0.746 257 E HN 0.382 nan 8.360 nan 0.000 0.452 258 M N 0.559 120.157 119.600 -0.003 0.000 2.279 258 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 258 M C 2.111 178.501 176.300 0.150 0.000 1.062 258 M CA 1.353 56.742 55.300 0.149 0.000 1.099 258 M CB -0.226 32.477 32.600 0.172 0.000 1.394 258 M HN 0.026 nan 8.290 nan 0.000 0.426 259 R N -0.037 120.485 120.500 0.037 0.000 2.240 259 R HA 0.073 4.412 4.340 -0.002 0.000 0.203 259 R C 0.387 176.714 176.300 0.045 0.000 1.011 259 R CA 0.391 56.540 56.100 0.081 0.000 1.007 259 R CB 0.012 30.245 30.300 -0.112 0.000 0.911 259 R HN 0.490 nan 8.270 nan 0.000 0.468 260 Q N 0.856 120.618 119.800 -0.063 0.000 2.230 260 Q HA 0.252 4.591 4.340 -0.002 0.000 0.248 260 Q C -2.432 173.443 176.000 -0.209 0.000 0.915 260 Q CA -2.451 53.237 55.803 -0.192 0.000 0.900 260 Q CB 0.951 29.608 28.738 -0.134 0.000 1.229 260 Q HN -0.138 nan 8.270 nan 0.000 0.439 261 P HA -0.124 nan 4.420 nan 0.000 0.266 261 P C 0.282 177.581 177.300 -0.002 0.000 1.180 261 P CA 1.297 64.227 63.100 -0.282 0.000 0.765 261 P CB 0.266 31.817 31.700 -0.249 0.000 0.806 262 G N 1.728 110.587 108.800 0.098 0.000 2.147 262 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.244 262 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.244 262 G C 1.124 176.114 174.900 0.151 0.000 1.005 262 G CA 0.208 45.367 45.100 0.098 0.000 0.713 262 G HN 0.778 nan 8.290 nan 0.000 0.515 263 G N -0.302 108.630 108.800 0.220 0.000 2.394 263 G HA2 0.031 3.990 3.960 -0.002 0.000 0.215 263 G HA3 0.031 3.990 3.960 -0.002 0.000 0.215 263 G C 1.623 176.638 174.900 0.191 0.000 1.165 263 G CA 1.977 47.246 45.100 0.281 0.000 0.784 263 G HN 0.757 nan 8.290 nan 0.000 0.535 264 T N 0.660 115.285 114.554 0.119 0.000 2.969 264 T HA -0.098 4.251 4.350 -0.002 0.000 0.271 264 T C 2.018 176.714 174.700 -0.006 0.000 1.127 264 T CA 1.385 63.519 62.100 0.057 0.000 1.102 264 T CB -0.078 68.805 68.868 0.025 0.000 0.855 264 T HN 0.471 nan 8.240 nan 0.000 0.536 265 K N 0.628 120.984 120.400 -0.073 0.000 1.978 265 K HA -0.164 4.155 4.320 -0.002 0.000 0.214 265 K C 1.781 178.229 176.600 -0.253 0.000 1.049 265 K CA 1.639 57.776 56.287 -0.250 0.000 0.939 265 K CB -0.318 31.883 32.500 -0.499 0.000 0.721 265 K HN 0.364 nan 8.250 nan 0.000 0.441 266 Y N 0.983 121.298 120.300 0.026 0.000 2.352 266 Y HA -0.076 4.473 4.550 -0.002 0.000 0.292 266 Y C 2.144 178.064 175.900 0.034 0.000 1.136 266 Y CA 0.806 58.922 58.100 0.027 0.000 1.227 266 Y CB -0.245 38.236 38.460 0.035 0.000 0.991 266 Y HN 0.081 nan 8.280 nan 0.000 0.545 267 I N 0.171 120.850 120.570 0.182 0.000 2.142 267 I HA -0.307 3.862 4.170 -0.002 0.000 0.240 267 I C 2.163 178.266 176.117 -0.024 0.000 1.078 267 I CA 1.669 63.045 61.300 0.127 0.000 1.343 267 I CB -0.344 37.748 38.000 0.154 0.000 1.046 267 I HN 0.250 nan 8.210 nan 0.000 0.405 268 E N 0.301 120.484 120.200 -0.028 0.000 2.077 268 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 268 E C 2.245 178.803 176.600 -0.071 0.000 0.989 268 E CA 1.116 57.479 56.400 -0.062 0.000 0.800 268 E CB -0.034 29.632 29.700 -0.056 0.000 0.746 268 E HN 0.509 nan 8.360 nan 0.000 0.452 269 Q N 0.077 119.848 119.800 -0.048 0.000 2.030 269 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 269 Q C 2.330 178.305 176.000 -0.043 0.000 0.986 269 Q CA 1.444 57.227 55.803 -0.032 0.000 0.843 269 Q CB -0.258 28.489 28.738 0.016 0.000 0.904 269 Q HN 0.264 nan 8.270 nan 0.000 0.420 270 A N 1.129 123.928 122.820 -0.036 0.000 1.883 270 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 270 A C 2.077 179.544 177.584 -0.194 0.000 1.186 270 A CA 1.355 53.347 52.037 -0.075 0.000 0.624 270 A CB -0.789 18.192 19.000 -0.031 0.000 0.822 270 A HN 0.330 nan 8.150 nan 0.000 0.444 271 I N -0.697 119.701 120.570 -0.287 0.000 2.264 271 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 271 I C 2.577 178.622 176.117 -0.120 0.000 1.111 271 I CA 1.866 63.031 61.300 -0.224 0.000 1.382 271 I CB -0.287 37.608 38.000 -0.174 0.000 1.060 271 I HN 0.529 nan 8.210 nan 0.000 0.418 272 E N 1.219 121.343 120.200 -0.126 0.000 2.072 272 E HA -0.198 4.151 4.350 -0.002 0.000 0.190 272 E C 2.153 178.639 176.600 -0.190 0.000 0.982 272 E CA 0.891 57.203 56.400 -0.147 0.000 0.803 272 E CB 0.171 29.810 29.700 -0.103 0.000 0.755 272 E HN 0.426 nan 8.360 nan 0.000 0.453 273 K N 0.469 120.784 120.400 -0.141 0.000 2.063 273 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 273 K C 2.320 178.794 176.600 -0.209 0.000 1.048 273 K CA 1.116 57.322 56.287 -0.135 0.000 0.928 273 K CB -0.271 32.187 32.500 -0.070 0.000 0.713 273 K HN 0.201 nan 8.250 nan 0.000 0.442 274 L N 1.694 122.789 121.223 -0.213 0.000 2.079 274 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 274 L C 2.786 179.324 176.870 -0.552 0.000 1.081 274 L CA 1.572 56.250 54.840 -0.270 0.000 0.752 274 L CB -0.674 41.364 42.059 -0.034 0.000 0.896 274 L HN 0.328 nan 8.230 nan 0.000 0.433 275 S N -0.678 114.513 115.700 -0.848 0.000 2.419 275 S HA -0.200 4.269 4.470 -0.002 0.000 0.233 275 S C 1.906 176.077 174.600 -0.714 0.000 1.016 275 S CA 1.004 58.322 58.200 -1.470 0.000 0.974 275 S CB -0.161 62.406 63.200 -1.055 0.000 0.786 275 S HN 0.276 nan 8.310 nan 0.000 0.492 276 K N 0.702 120.846 120.400 -0.427 0.000 2.305 276 K HA 0.250 4.569 4.320 -0.002 0.000 0.199 276 K C 1.673 178.147 176.600 -0.210 0.000 1.047 276 K CA 0.527 56.659 56.287 -0.259 0.000 0.976 276 K CB 0.068 32.459 32.500 -0.181 0.000 0.765 276 K HN 0.285 nan 8.250 nan 0.000 0.474 277 R N -0.884 119.458 120.500 -0.263 0.000 2.652 277 R HA 0.093 4.432 4.340 -0.002 0.000 0.372 277 R C 0.648 176.806 176.300 -0.235 0.000 1.104 277 R CA -0.035 55.933 56.100 -0.220 0.000 1.072 277 R CB 0.076 30.245 30.300 -0.218 0.000 1.367 277 R HN 0.236 nan 8.270 nan 0.000 0.577 278 H N 0.671 119.588 119.070 -0.255 0.000 2.353 278 H HA -0.129 4.426 4.556 -0.002 0.000 0.298 278 H C 1.895 177.184 175.328 -0.064 0.000 1.103 278 H CA 2.368 58.360 56.048 -0.094 0.000 1.293 278 H CB 0.306 30.099 29.762 0.052 0.000 1.372 278 H HN 0.304 nan 8.280 nan 0.000 0.501 279 A N 0.371 123.165 122.820 -0.043 0.000 1.898 279 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 279 A C 2.247 179.750 177.584 -0.134 0.000 1.181 279 A CA 1.755 53.743 52.037 -0.082 0.000 0.620 279 A CB -0.399 18.594 19.000 -0.011 0.000 0.819 279 A HN 0.583 nan 8.150 nan 0.000 0.442 280 E N -0.658 119.481 120.200 -0.102 0.000 2.106 280 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 280 E C 1.859 178.399 176.600 -0.099 0.000 0.984 280 E CA 1.304 57.650 56.400 -0.090 0.000 0.806 280 E CB -0.340 29.340 29.700 -0.034 0.000 0.750 280 E HN 0.806 nan 8.360 nan 0.000 0.458 281 H N -0.194 118.669 119.070 -0.346 0.000 2.276 281 H HA -0.055 4.500 4.556 -0.002 0.000 0.301 281 H C 2.018 176.908 175.328 -0.730 0.000 1.073 281 H CA 0.972 56.658 56.048 -0.604 0.000 1.311 281 H CB 0.047 29.347 29.762 -0.771 0.000 1.379 281 H HN 0.087 nan 8.280 nan 0.000 0.494 282 I N 1.460 121.724 120.570 -0.510 0.000 2.181 282 I HA -0.338 3.831 4.170 -0.002 0.000 0.247 282 I C 2.454 178.511 176.117 -0.100 0.000 1.081 282 I CA 1.473 62.596 61.300 -0.296 0.000 1.340 282 I CB -0.781 37.039 38.000 -0.300 0.000 1.036 282 I HN 0.262 nan 8.210 nan 0.000 0.417 283 K N 0.608 120.925 120.400 -0.138 0.000 2.103 283 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 283 K C 1.813 178.380 176.600 -0.055 0.000 1.048 283 K CA 0.944 57.163 56.287 -0.114 0.000 0.930 283 K CB 0.154 32.520 32.500 -0.224 0.000 0.716 283 K HN 0.234 nan 8.250 nan 0.000 0.444 284 L N -1.025 120.170 121.223 -0.046 0.000 2.226 284 L HA -0.030 4.309 4.340 -0.002 0.000 0.218 284 L C 1.009 178.075 176.870 0.326 0.000 1.162 284 L CA 0.719 55.679 54.840 0.200 0.000 2.417 284 L CB -1.042 41.123 42.059 0.177 0.000 2.139 284 L HN 0.271 nan 8.230 nan 0.000 1.037 285 Y N 0.481 120.812 120.300 0.051 0.000 4.808 285 Y HA -0.277 4.272 4.550 -0.001 0.000 0.212 285 Y C 0.873 176.806 175.900 0.054 0.000 1.003 285 Y CA 0.358 58.483 58.100 0.042 0.000 1.871 285 Y CB -1.465 37.013 38.460 0.031 0.000 1.610 285 Y HN 0.700 nan 8.280 nan 0.000 0.556 286 G N -0.122 108.795 108.800 0.195 0.000 2.906 286 G HA2 0.121 4.080 3.960 -0.002 0.000 0.686 286 G HA3 0.121 4.080 3.960 -0.002 0.000 0.686 286 G C -0.360 174.601 174.900 0.103 0.000 1.170 286 G CA -0.579 44.590 45.100 0.116 0.000 0.775 286 G HN 0.809 nan 8.290 nan 0.000 0.630 287 S N 0.674 116.418 115.700 0.073 0.000 2.617 287 S HA 0.523 4.992 4.470 -0.002 0.000 0.269 287 S C 0.685 175.282 174.600 -0.006 0.000 1.292 287 S CA 0.378 58.612 58.200 0.057 0.000 1.010 287 S CB 1.240 64.478 63.200 0.063 0.000 0.944 287 S HN 1.998 nan 8.310 nan 0.000 0.536 288 D N -0.383 120.028 120.400 0.019 0.000 2.764 288 D HA -0.228 4.411 4.640 -0.002 0.000 0.225 288 D C 0.385 176.688 176.300 0.005 0.000 1.190 288 D CA 0.882 54.894 54.000 0.019 0.000 0.612 288 D CB -1.680 39.143 40.800 0.039 0.000 1.024 288 D HN 0.544 nan 8.370 nan 0.000 0.411 289 N N 0.763 119.483 118.700 0.033 0.000 2.453 289 N HA -0.122 4.617 4.740 -0.002 0.000 0.183 289 N C 1.021 176.577 175.510 0.076 0.000 1.041 289 N CA 1.327 54.412 53.050 0.057 0.000 0.900 289 N CB -0.037 38.503 38.487 0.089 0.000 0.961 289 N HN 0.562 nan 8.380 nan 0.000 0.443 290 D N -0.177 120.268 120.400 0.075 0.000 2.263 290 D HA -0.201 4.438 4.640 -0.002 0.000 0.208 290 D C 1.362 177.714 176.300 0.086 0.000 0.971 290 D CA 1.023 55.072 54.000 0.080 0.000 0.867 290 D CB -0.676 40.169 40.800 0.076 0.000 0.929 290 D HN 0.491 nan 8.370 nan 0.000 0.492 291 M N -1.185 118.472 119.600 0.095 0.000 2.581 291 M HA 0.302 4.781 4.480 -0.002 0.000 0.224 291 M C 0.797 177.166 176.300 0.115 0.000 1.171 291 M CA -0.157 55.212 55.300 0.114 0.000 0.993 291 M CB -0.011 32.678 32.600 0.150 0.000 1.685 291 M HN -0.105 nan 8.290 nan 0.000 0.479 302 M N 2.633 122.312 119.600 0.131 0.000 2.319 302 M HA 0.002 4.481 4.480 -0.002 0.000 0.265 302 M C 1.891 178.359 176.300 0.280 0.000 1.068 302 M CA 2.093 57.501 55.300 0.180 0.000 1.118 302 M CB -1.307 31.365 32.600 0.120 0.000 1.395 302 M HN 0.925 nan 8.290 nan 0.000 0.435 303 T N -2.997 111.672 114.554 0.192 0.000 3.000 303 T HA 0.400 4.749 4.350 -0.002 0.000 0.248 303 T C 0.809 175.530 174.700 0.034 0.000 1.034 303 T CA 0.115 62.312 62.100 0.162 0.000 1.060 303 T CB 0.011 68.931 68.868 0.086 0.000 0.983 303 T HN 0.199 nan 8.240 nan 0.000 0.482 304 A N 1.408 124.213 122.820 -0.025 0.000 2.331 304 A HA 0.649 4.968 4.320 -0.002 0.000 0.283 304 A C -0.909 176.487 177.584 -0.313 0.000 1.142 304 A CA -0.687 51.275 52.037 -0.125 0.000 0.812 304 A CB 0.042 19.009 19.000 -0.055 0.000 1.074 304 A HN 0.553 nan 8.150 nan 0.000 0.497 305 F N 2.905 122.566 119.950 -0.481 0.000 2.467 305 F HA 0.596 5.122 4.527 -0.002 0.000 0.336 305 F C 0.350 176.039 175.800 -0.185 0.000 1.123 305 F CA 0.165 57.905 58.000 -0.434 0.000 0.964 305 F CB 1.615 40.325 39.000 -0.484 0.000 1.136 305 F HN 0.719 nan 8.300 nan 0.000 0.447 306 S N 3.487 118.919 115.700 -0.445 0.000 2.651 306 S HA 0.892 5.361 4.470 -0.002 0.000 0.279 306 S C -1.054 173.333 174.600 -0.354 0.000 1.148 306 S CA -0.284 57.794 58.200 -0.203 0.000 0.837 306 S CB 1.646 64.775 63.200 -0.119 0.000 1.138 306 S HN 1.071 nan 8.310 nan 0.000 0.478 307 S N -0.378 115.254 115.700 -0.112 0.000 2.550 307 S HA 0.961 5.430 4.470 -0.002 0.000 0.270 307 S C -0.292 174.287 174.600 -0.036 0.000 1.145 307 S CA -0.362 57.787 58.200 -0.085 0.000 0.852 307 S CB 1.059 64.261 63.200 0.002 0.000 1.119 307 S HN 2.259 nan 8.310 nan 0.000 0.465 308 G N 0.307 109.088 108.800 -0.032 0.000 2.411 308 G HA2 0.483 4.442 3.960 -0.002 0.000 0.295 308 G HA3 0.483 4.442 3.960 -0.002 0.000 0.295 308 G C -1.355 173.535 174.900 -0.016 0.000 1.542 308 G CA -0.455 44.632 45.100 -0.021 0.000 0.814 308 G HN 1.072 nan 8.290 nan 0.000 0.557 309 V N 1.158 121.063 119.914 -0.016 0.000 2.963 309 V HA 0.414 4.533 4.120 -0.002 0.000 0.306 309 V C 1.553 177.639 176.094 -0.013 0.000 1.077 309 V CA 0.879 63.169 62.300 -0.016 0.000 1.124 309 V CB 1.119 32.930 31.823 -0.020 0.000 0.987 309 V HN 2.532 nan 8.190 nan 0.000 0.487 310 A N 3.730 126.544 122.820 -0.010 0.000 1.999 310 A HA -0.203 4.116 4.320 -0.002 0.000 0.261 310 A C 0.361 177.943 177.584 -0.004 0.000 1.316 310 A CA 1.016 53.052 52.037 -0.002 0.000 0.752 310 A CB -1.375 17.622 19.000 -0.004 0.000 1.166 310 A HN 0.857 nan 8.150 nan 0.000 0.311 311 N N 0.007 118.706 118.700 -0.002 0.000 2.653 311 N HA 0.250 4.989 4.740 -0.002 0.000 0.261 311 N C 0.599 176.103 175.510 -0.010 0.000 1.216 311 N CA -0.547 52.497 53.050 -0.011 0.000 0.784 311 N CB 0.775 39.249 38.487 -0.022 0.000 1.327 311 N HN 0.505 nan 8.380 nan 0.000 0.539 312 R N 0.159 120.659 120.500 0.000 0.000 2.328 312 R HA 0.122 4.461 4.340 -0.002 0.000 0.200 312 R C 1.360 177.659 176.300 -0.003 0.000 0.983 312 R CA 0.654 56.760 56.100 0.011 0.000 1.062 312 R CB 0.313 30.629 30.300 0.027 0.000 0.956 312 R HN 0.371 nan 8.270 nan 0.000 0.479 313 G N 0.072 108.861 108.800 -0.018 0.000 2.833 313 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.210 313 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.210 313 G C 0.436 175.308 174.900 -0.047 0.000 1.139 313 G CA -0.192 44.893 45.100 -0.025 0.000 0.771 313 G HN 0.232 nan 8.290 nan 0.000 0.535 314 S N 0.197 115.857 115.700 -0.067 0.000 2.645 314 S HA 0.416 4.885 4.470 -0.002 0.000 0.266 314 S C 1.272 175.778 174.600 -0.156 0.000 1.258 314 S CA -0.049 58.081 58.200 -0.117 0.000 0.990 314 S CB 1.739 64.869 63.200 -0.118 0.000 0.967 314 S HN -0.007 nan 8.310 nan 0.000 0.556 315 S N -0.089 115.440 115.700 -0.286 0.000 2.371 315 S HA 0.153 4.623 4.470 -0.002 0.000 0.224 315 S C 0.637 175.098 174.600 -0.232 0.000 1.029 315 S CA 0.648 58.657 58.200 -0.319 0.000 0.978 315 S CB -0.295 62.495 63.200 -0.683 0.000 0.833 315 S HN 0.564 nan 8.310 nan 0.000 0.466 316 I N 1.354 121.763 120.570 -0.268 0.000 2.509 316 I HA 0.454 4.623 4.170 -0.002 0.000 0.293 316 I C -0.110 175.998 176.117 -0.015 0.000 1.020 316 I CA -0.467 60.808 61.300 -0.042 0.000 1.088 316 I CB 1.719 39.727 38.000 0.014 0.000 1.267 316 I HN 0.089 nan 8.210 nan 0.000 0.430 317 R N 6.707 127.245 120.500 0.063 0.000 2.480 317 R HA 0.647 4.986 4.340 -0.002 0.000 0.306 317 R C -1.448 174.901 176.300 0.083 0.000 0.958 317 R CA -0.569 55.557 56.100 0.043 0.000 0.861 317 R CB 1.679 31.995 30.300 0.027 0.000 1.171 317 R HN 0.598 nan 8.270 nan 0.000 0.445 318 I N 6.374 126.965 120.570 0.035 0.000 2.304 318 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 318 I C -2.023 174.067 176.117 -0.045 0.000 1.018 318 I CA -2.565 58.734 61.300 -0.000 0.000 1.260 318 I CB 1.619 39.613 38.000 -0.010 0.000 1.390 318 I HN 0.397 nan 8.210 nan 0.000 0.475 319 P HA 0.029 nan 4.420 nan 0.000 0.264 319 P C 0.667 177.916 177.300 -0.085 0.000 1.193 319 P CA -0.039 63.009 63.100 -0.087 0.000 0.763 319 P CB 0.559 32.154 31.700 -0.176 0.000 0.810 320 R N 2.430 122.905 120.500 -0.041 0.000 2.103 320 R HA -0.176 4.163 4.340 -0.002 0.000 0.242 320 R C 1.767 178.033 176.300 -0.057 0.000 1.142 320 R CA 2.386 58.462 56.100 -0.039 0.000 0.960 320 R CB -0.542 29.748 30.300 -0.018 0.000 0.858 320 R HN 0.497 nan 8.270 nan 0.000 0.439 321 S N 0.119 115.786 115.700 -0.056 0.000 2.368 321 S HA -0.182 4.287 4.470 -0.002 0.000 0.226 321 S C 2.072 176.592 174.600 -0.133 0.000 1.044 321 S CA 1.737 59.895 58.200 -0.069 0.000 1.062 321 S CB -0.675 62.504 63.200 -0.036 0.000 0.931 321 S HN 0.152 nan 8.310 nan 0.000 0.440 322 V N 2.443 122.242 119.914 -0.191 0.000 2.255 322 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 322 V C 2.837 178.827 176.094 -0.173 0.000 1.051 322 V CA 1.835 63.985 62.300 -0.250 0.000 1.018 322 V CB -1.455 30.167 31.823 -0.334 0.000 0.641 322 V HN 0.596 nan 8.190 nan 0.000 0.445 323 A N 0.192 122.942 122.820 -0.118 0.000 1.873 323 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 323 A C 2.469 180.017 177.584 -0.060 0.000 1.193 323 A CA 3.152 55.147 52.037 -0.070 0.000 0.629 323 A CB -0.912 18.058 19.000 -0.050 0.000 0.826 323 A HN 0.555 nan 8.150 nan 0.000 0.447 324 K N -0.187 120.176 120.400 -0.063 0.000 2.209 324 K HA -0.113 4.206 4.320 -0.002 0.000 0.204 324 K C 1.689 178.260 176.600 -0.049 0.000 1.048 324 K CA 1.830 58.090 56.287 -0.044 0.000 0.940 324 K CB -0.647 31.832 32.500 -0.036 0.000 0.729 324 K HN 0.761 nan 8.250 nan 0.000 0.451 325 E N -2.011 118.122 120.200 -0.112 0.000 2.452 325 E HA 0.185 4.534 4.350 -0.002 0.000 0.197 325 E C 1.063 177.622 176.600 -0.069 0.000 1.022 325 E CA 0.301 56.611 56.400 -0.150 0.000 0.890 325 E CB 0.441 29.915 29.700 -0.375 0.000 0.918 325 E HN 0.661 nan 8.360 nan 0.000 0.496 326 G N 1.230 110.006 108.800 -0.039 0.000 2.179 326 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.260 326 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.260 326 G C -0.157 174.877 174.900 0.222 0.000 0.977 326 G CA 0.920 46.082 45.100 0.102 0.000 0.641 326 G HN 0.327 nan 8.290 nan 0.000 0.533 327 Y N -3.382 116.933 120.300 0.024 0.000 2.656 327 Y HA 0.740 5.289 4.550 -0.002 0.000 0.334 327 Y C 0.659 176.580 175.900 0.035 0.000 1.179 327 Y CA -0.592 57.533 58.100 0.042 0.000 1.050 327 Y CB 0.848 39.339 38.460 0.050 0.000 1.308 327 Y HN 1.508 nan 8.280 nan 0.000 0.456 328 G N 0.632 109.524 108.800 0.153 0.000 2.350 328 G HA2 0.288 4.247 3.960 -0.002 0.000 0.085 328 G HA3 0.288 4.247 3.960 -0.002 0.000 0.085 328 G C -1.741 173.279 174.900 0.200 0.000 1.159 328 G CA -0.020 45.142 45.100 0.103 0.000 1.146 328 G HN 1.521 nan 8.290 nan 0.000 0.449 329 Y N -0.600 119.756 120.300 0.094 0.000 2.677 329 Y HA 0.847 5.396 4.550 -0.001 0.000 0.334 329 Y C -0.612 175.382 175.900 0.157 0.000 1.154 329 Y CA -1.918 56.229 58.100 0.077 0.000 1.070 329 Y CB 0.934 39.391 38.460 -0.004 0.000 1.294 329 Y HN 1.113 nan 8.280 nan 0.000 0.475 330 F N -0.865 119.236 119.950 0.250 0.000 2.598 330 F HA 0.733 5.260 4.527 -0.001 0.000 0.327 330 F C -0.693 175.293 175.800 0.311 0.000 1.057 330 F CA -1.343 56.754 58.000 0.161 0.000 0.957 330 F CB 2.036 41.107 39.000 0.119 0.000 1.278 330 F HN 0.673 nan 8.300 nan 0.000 0.484 331 E N 1.554 121.985 120.200 0.386 0.000 2.114 331 E HA 0.109 4.458 4.350 -0.002 0.000 0.266 331 E C -1.574 175.180 176.600 0.258 0.000 0.896 331 E CA -0.697 55.860 56.400 0.261 0.000 0.750 331 E CB 0.783 30.614 29.700 0.217 0.000 1.121 331 E HN 0.671 nan 8.360 nan 0.000 0.413 332 D N 4.326 124.880 120.400 0.257 0.000 2.352 332 D HA 0.063 4.702 4.640 -0.002 0.000 0.245 332 D C 0.432 176.737 176.300 0.009 0.000 1.224 332 D CA -0.065 54.077 54.000 0.236 0.000 0.879 332 D CB 0.612 41.645 40.800 0.388 0.000 1.057 332 D HN 0.500 nan 8.370 nan 0.000 0.491 333 R N 3.167 123.588 120.500 -0.131 0.000 2.317 333 R HA 0.150 4.489 4.340 -0.002 0.000 0.208 333 R C 1.496 177.703 176.300 -0.155 0.000 0.914 333 R CA -0.098 55.711 56.100 -0.484 0.000 1.060 333 R CB 0.558 30.533 30.300 -0.542 0.000 1.015 333 R HN 0.305 nan 8.270 nan 0.000 0.498 334 R N 1.019 121.552 120.500 0.055 0.000 2.093 334 R HA 0.041 4.380 4.340 -0.002 0.000 0.224 334 R C -1.568 174.830 176.300 0.163 0.000 1.101 334 R CA 0.243 56.467 56.100 0.206 0.000 0.979 334 R CB -1.237 29.326 30.300 0.440 0.000 0.877 334 R HN 0.147 nan 8.270 nan 0.000 0.441 335 P HA 0.036 nan 4.420 nan 0.000 0.268 335 P C -0.867 176.397 177.300 -0.061 0.000 1.204 335 P CA 0.246 63.149 63.100 -0.329 0.000 0.768 335 P CB 1.055 32.373 31.700 -0.637 0.000 0.842 336 A N 2.422 125.232 122.820 -0.016 0.000 2.287 336 A HA 0.262 4.581 4.320 -0.002 0.000 0.273 336 A C 1.952 179.536 177.584 -0.000 0.000 1.091 336 A CA 0.207 52.258 52.037 0.024 0.000 0.817 336 A CB -0.191 18.830 19.000 0.035 0.000 1.069 336 A HN 0.501 nan 8.150 nan 0.000 0.492 337 S N 0.457 116.183 115.700 0.042 0.000 2.402 337 S HA -0.199 4.270 4.470 -0.002 0.000 0.233 337 S C 1.366 176.015 174.600 0.082 0.000 1.030 337 S CA 2.003 60.257 58.200 0.090 0.000 1.003 337 S CB -0.654 62.645 63.200 0.166 0.000 0.813 337 S HN 0.911 nan 8.310 nan 0.000 0.477 338 N N 0.826 119.555 118.700 0.049 0.000 2.370 338 N HA 0.089 4.828 4.740 -0.002 0.000 0.198 338 N C 0.112 175.586 175.510 -0.061 0.000 1.156 338 N CA -0.281 52.773 53.050 0.007 0.000 0.839 338 N CB -0.735 37.782 38.487 0.050 0.000 0.989 338 N HN 0.346 nan 8.380 nan 0.000 0.468 339 I N 1.491 122.004 120.570 -0.094 0.000 2.836 339 I HA 0.044 4.213 4.170 -0.002 0.000 0.285 339 I C -0.029 176.000 176.117 -0.146 0.000 1.174 339 I CA -0.967 60.283 61.300 -0.084 0.000 1.405 339 I CB 0.406 38.324 38.000 -0.137 0.000 1.385 339 I HN 0.090 nan 8.210 nan 0.000 0.594 340 D N 8.955 129.364 120.400 0.015 0.000 2.339 340 D HA 0.223 4.862 4.640 -0.002 0.000 0.241 340 D C -1.733 174.562 176.300 -0.008 0.000 1.183 340 D CA -2.172 51.887 54.000 0.098 0.000 0.859 340 D CB 1.354 42.403 40.800 0.413 0.000 1.067 340 D HN 0.298 nan 8.370 nan 0.000 0.484 341 P HA -0.225 nan 4.420 nan 0.000 0.217 341 P C 0.984 178.236 177.300 -0.079 0.000 1.148 341 P CA 1.148 64.070 63.100 -0.297 0.000 0.828 341 P CB 0.092 31.474 31.700 -0.530 0.000 0.783 342 Y N 0.022 120.444 120.300 0.203 0.000 2.128 342 Y HA -0.141 4.408 4.550 -0.002 0.000 0.284 342 Y C 2.802 178.817 175.900 0.192 0.000 1.154 342 Y CA 0.731 58.986 58.100 0.258 0.000 1.149 342 Y CB -1.695 36.974 38.460 0.347 0.000 0.976 342 Y HN -0.155 nan 8.280 nan 0.000 0.505 343 L N -1.446 119.989 121.223 0.354 0.000 2.017 343 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 343 L C 2.361 179.303 176.870 0.120 0.000 1.073 343 L CA 0.999 55.977 54.840 0.232 0.000 0.745 343 L CB -0.902 41.329 42.059 0.287 0.000 0.894 343 L HN 0.078 nan 8.230 nan 0.000 0.432 344 V N 0.147 120.098 119.914 0.062 0.000 2.237 344 V HA -0.290 3.829 4.120 -0.002 0.000 0.245 344 V C 2.789 178.844 176.094 -0.065 0.000 1.046 344 V CA 2.490 64.781 62.300 -0.015 0.000 1.007 344 V CB -0.796 30.917 31.823 -0.185 0.000 0.638 344 V HN 0.682 nan 8.190 nan 0.000 0.445 345 T N -1.706 112.740 114.554 -0.180 0.000 2.788 345 T HA -0.089 4.260 4.350 -0.002 0.000 0.268 345 T C 1.923 176.661 174.700 0.063 0.000 1.044 345 T CA 1.486 63.347 62.100 -0.398 0.000 1.139 345 T CB -0.863 67.564 68.868 -0.735 0.000 0.867 345 T HN 0.482 nan 8.240 nan 0.000 0.454 346 G N 1.474 110.316 108.800 0.070 0.000 2.511 346 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.216 346 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.216 346 G C 1.486 176.343 174.900 -0.072 0.000 1.218 346 G CA 0.728 45.772 45.100 -0.094 0.000 0.788 346 G HN 0.536 nan 8.290 nan 0.000 0.560 347 I N 0.146 120.693 120.570 -0.037 0.000 2.493 347 I HA -0.093 4.076 4.170 -0.002 0.000 0.254 347 I C 2.631 178.760 176.117 0.020 0.000 1.160 347 I CA 1.226 62.486 61.300 -0.065 0.000 1.445 347 I CB 0.031 37.908 38.000 -0.205 0.000 1.086 347 I HN 0.297 nan 8.210 nan 0.000 0.433 348 M N 0.068 119.726 119.600 0.096 0.000 2.086 348 M HA -0.270 4.209 4.480 -0.002 0.000 0.261 348 M C 2.526 179.027 176.300 0.335 0.000 1.067 348 M CA 2.122 57.626 55.300 0.341 0.000 1.116 348 M CB -0.741 32.133 32.600 0.458 0.000 1.348 348 M HN 0.456 nan 8.290 nan 0.000 0.407 349 C N 0.580 120.052 119.300 0.288 0.000 2.432 349 C HA -0.182 4.277 4.460 -0.002 0.000 0.277 349 C C 2.666 177.664 174.990 0.012 0.000 1.249 349 C CA 1.864 60.985 59.018 0.172 0.000 1.725 349 C CB -1.299 26.507 27.740 0.110 0.000 2.028 349 C HN 0.802 nan 8.230 nan 0.000 0.477 350 E N 0.067 120.280 120.200 0.022 0.000 2.086 350 E HA -0.297 4.052 4.350 -0.002 0.000 0.200 350 E C 1.994 178.625 176.600 0.052 0.000 1.012 350 E CA 2.561 58.978 56.400 0.030 0.000 0.812 350 E CB -0.388 29.330 29.700 0.031 0.000 0.743 350 E HN 0.792 nan 8.360 nan 0.000 0.453 351 T N -2.298 112.332 114.554 0.126 0.000 3.051 351 T HA 0.094 4.443 4.350 -0.002 0.000 0.255 351 T C 1.777 176.523 174.700 0.077 0.000 1.085 351 T CA 0.659 62.825 62.100 0.110 0.000 1.109 351 T CB 0.333 69.295 68.868 0.156 0.000 0.921 351 T HN 0.073 nan 8.240 nan 0.000 0.488 352 V N 0.294 120.274 119.914 0.109 0.000 2.599 352 V HA 0.054 4.173 4.120 -0.002 0.000 0.245 352 V C 2.739 178.839 176.094 0.010 0.000 1.046 352 V CA 1.088 63.449 62.300 0.102 0.000 1.065 352 V CB -0.237 31.718 31.823 0.221 0.000 0.703 352 V HN 0.634 nan 8.190 nan 0.000 0.464 353 C N -0.356 118.874 119.300 -0.117 0.000 2.611 353 C HA 0.626 5.085 4.460 -0.002 0.000 0.282 353 C C 1.184 175.993 174.990 -0.301 0.000 1.321 353 C CA 0.307 59.120 59.018 -0.341 0.000 1.747 353 C CB -0.457 26.804 27.740 -0.797 0.000 2.124 353 C HN 0.742 nan 8.230 nan 0.000 0.531 354 G N 0.129 108.829 108.800 -0.167 0.000 2.653 354 G HA2 0.460 4.419 3.960 -0.002 0.000 0.656 354 G HA3 0.460 4.419 3.960 -0.002 0.000 0.656 354 G C -0.567 174.446 174.900 0.188 0.000 1.419 354 G CA -0.417 44.730 45.100 0.078 0.000 0.862 354 G HN 0.603 nan 8.290 nan 0.000 0.639 355 A N 0.975 123.866 122.820 0.118 0.000 2.409 355 A HA 0.785 5.104 4.320 -0.002 0.000 0.246 355 A C 0.563 178.210 177.584 0.106 0.000 1.099 355 A CA 0.385 52.480 52.037 0.098 0.000 0.789 355 A CB 0.239 19.270 19.000 0.052 0.000 1.053 355 A HN 1.377 nan 8.150 nan 0.000 0.503 356 I N -0.449 120.158 120.570 0.062 0.000 2.686 356 I HA 0.224 4.393 4.170 -0.002 0.000 0.295 356 I C 0.279 176.406 176.117 0.016 0.000 1.114 356 I CA -0.608 60.710 61.300 0.030 0.000 1.038 356 I CB 2.328 40.336 38.000 0.013 0.000 1.238 356 I HN 0.899 nan 8.210 nan 0.000 0.420 357 D N 2.801 123.206 120.400 0.009 0.000 2.317 357 D HA -0.153 4.486 4.640 -0.002 0.000 0.211 357 D C 1.098 177.402 176.300 0.006 0.000 0.966 357 D CA 0.865 54.869 54.000 0.007 0.000 0.876 357 D CB -0.042 40.761 40.800 0.006 0.000 0.927 357 D HN 0.553 nan 8.370 nan 0.000 0.519 358 N N 1.145 119.847 118.700 0.002 0.000 2.409 358 N HA -0.012 4.727 4.740 -0.002 0.000 0.179 358 N C -0.310 175.202 175.510 0.004 0.000 1.032 358 N CA 0.687 53.739 53.050 0.003 0.000 0.898 358 N CB 0.346 38.829 38.487 -0.007 0.000 0.971 358 N HN 0.282 nan 8.380 nan 0.000 0.441 359 A N -0.868 121.953 122.820 0.001 0.000 2.589 359 A HA 0.448 4.767 4.320 -0.002 0.000 0.296 359 A C -2.014 175.570 177.584 -0.000 0.000 1.062 359 A CA -0.765 51.271 52.037 -0.001 0.000 0.686 359 A CB 1.210 20.199 19.000 -0.018 0.000 1.282 359 A HN 0.151 nan 8.150 nan 0.000 0.404 360 D N 2.510 122.909 120.400 -0.002 0.000 2.473 360 D HA 0.393 5.032 4.640 -0.002 0.000 0.253 360 D C 0.818 177.107 176.300 -0.017 0.000 1.233 360 D CA -0.525 53.470 54.000 -0.008 0.000 0.908 360 D CB 0.912 41.707 40.800 -0.007 0.000 1.170 360 D HN 0.257 nan 8.370 nan 0.000 0.558 361 M N 1.503 121.089 119.600 -0.025 0.000 2.080 361 M HA -0.128 4.351 4.480 -0.002 0.000 0.260 361 M C 2.129 178.395 176.300 -0.055 0.000 1.068 361 M CA 1.451 56.731 55.300 -0.033 0.000 1.109 361 M CB -1.454 31.123 32.600 -0.038 0.000 1.342 361 M HN 0.559 nan 8.290 nan 0.000 0.405 362 T N -0.334 114.166 114.554 -0.089 0.000 2.867 362 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 362 T C 1.863 176.471 174.700 -0.154 0.000 1.057 362 T CA 1.329 63.319 62.100 -0.184 0.000 1.136 362 T CB 0.052 68.816 68.868 -0.172 0.000 0.874 362 T HN 0.368 nan 8.240 nan 0.000 0.466 363 K N 0.467 120.831 120.400 -0.061 0.000 2.097 363 K HA -0.024 4.295 4.320 -0.002 0.000 0.205 363 K C 1.136 177.762 176.600 0.044 0.000 1.050 363 K CA 0.839 57.119 56.287 -0.012 0.000 0.938 363 K CB -0.183 32.315 32.500 -0.004 0.000 0.718 363 K HN 0.365 nan 8.250 nan 0.000 0.442 364 E N 0.741 120.958 120.200 0.028 0.000 1.943 364 E HA -0.109 4.240 4.350 -0.002 0.000 0.254 364 E C -1.335 175.345 176.600 0.134 0.000 1.239 364 E CA 0.510 56.915 56.400 0.008 0.000 1.027 364 E CB -0.527 29.138 29.700 -0.058 0.000 1.087 364 E HN 0.035 nan 8.360 nan 0.000 0.437 365 F N 2.649 122.495 119.950 -0.174 0.000 3.271 365 F HA 0.100 4.626 4.527 -0.002 0.000 0.432 365 F C -0.689 175.058 175.800 -0.088 0.000 1.038 365 F CA -0.560 57.361 58.000 -0.131 0.000 1.301 365 F CB 0.241 39.190 39.000 -0.086 0.000 2.756 365 F HN 0.380 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.159 120.200 -0.068 0.000 2.725 366 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 366 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 366 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440