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_C DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE DSDIYLKPVA 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 MRLTGXXXXA 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 0.000 176.306 176.300 0.009 0.000 0.893 21 R CA 0.000 56.107 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.009 0.000 0.687 22 G N 0.224 109.031 108.800 0.011 0.000 2.258 22 G HA2 -0.318 3.642 3.960 0.001 0.000 0.233 22 G HA3 -0.318 3.642 3.960 0.001 0.000 0.233 22 G C 0.279 175.184 174.900 0.009 0.000 1.006 22 G CA 0.257 45.362 45.100 0.009 0.000 0.620 22 G HN 0.360 nan 8.290 nan 0.000 0.511 23 R N -0.363 120.144 120.500 0.010 0.000 2.549 23 R HA 0.768 5.108 4.340 0.001 0.000 0.259 23 R C -0.267 176.045 176.300 0.019 0.000 1.095 23 R CA -0.690 55.415 56.100 0.009 0.000 1.148 23 R CB 0.721 31.023 30.300 0.004 0.000 1.181 23 R HN 0.147 nan 8.270 nan 0.000 0.571 24 I N 1.439 122.020 120.570 0.019 0.000 2.608 24 I HA 0.382 4.553 4.170 0.001 0.000 0.295 24 I C -0.421 175.722 176.117 0.044 0.000 1.049 24 I CA -0.965 60.357 61.300 0.036 0.000 1.063 24 I CB 1.984 40.002 38.000 0.030 0.000 1.248 24 I HN 0.474 nan 8.210 nan 0.000 0.424 25 I N 4.474 125.088 120.570 0.073 0.000 2.354 25 I HA 0.582 4.752 4.170 0.001 0.000 0.292 25 I C 0.118 176.316 176.117 0.135 0.000 0.989 25 I CA -0.707 60.650 61.300 0.094 0.000 1.188 25 I CB 1.763 39.827 38.000 0.107 0.000 1.342 25 I HN 0.598 nan 8.210 nan 0.000 0.457 26 A N 4.935 127.847 122.820 0.154 0.000 2.273 26 A HA 0.534 4.854 4.320 0.001 0.000 0.315 26 A C -0.462 177.332 177.584 0.350 0.000 1.256 26 A CA -0.483 51.693 52.037 0.230 0.000 0.851 26 A CB 0.822 19.970 19.000 0.247 0.000 1.172 26 A HN 0.692 nan 8.150 nan 0.000 0.508 27 E N 1.963 122.356 120.200 0.322 0.000 2.152 27 E HA 0.419 4.769 4.350 0.001 0.000 0.285 27 E C -1.514 175.314 176.600 0.380 0.000 1.043 27 E CA -0.025 56.586 56.400 0.351 0.000 0.839 27 E CB 0.156 30.015 29.700 0.264 0.000 1.069 27 E HN 0.488 nan 8.360 nan 0.000 0.399 28 Y N 3.003 123.485 120.300 0.303 0.000 2.336 28 Y HA 0.334 4.884 4.550 0.001 0.000 0.335 28 Y C -0.072 175.939 175.900 0.184 0.000 1.046 28 Y CA -0.604 57.688 58.100 0.320 0.000 1.198 28 Y CB 1.041 39.827 38.460 0.543 0.000 1.182 28 Y HN 0.234 nan 8.280 nan 0.000 0.502 29 V N 4.661 124.653 119.914 0.129 0.000 2.604 29 V HA 0.502 4.622 4.120 0.001 0.000 0.305 29 V C -0.779 175.354 176.094 0.066 0.000 1.043 29 V CA -1.010 61.197 62.300 -0.156 0.000 0.888 29 V CB 1.143 32.657 31.823 -0.515 0.000 0.995 29 V HN 0.854 nan 8.190 nan 0.000 0.429 30 W N 4.072 125.222 121.300 -0.250 0.000 3.018 30 W HA 0.867 5.527 4.660 0.001 0.000 0.352 30 W C -1.766 174.530 176.519 -0.372 0.000 1.230 30 W CA -1.195 55.986 57.345 -0.273 0.000 1.162 30 W CB 0.995 30.311 29.460 -0.240 0.000 1.483 30 W HN 0.372 nan 8.180 nan 0.000 0.584 31 I N 3.160 123.610 120.570 -0.201 0.000 2.359 31 I HA 0.230 4.400 4.170 0.001 0.000 0.294 31 I C -0.075 175.922 176.117 -0.201 0.000 0.987 31 I CA -0.742 60.292 61.300 -0.443 0.000 1.225 31 I CB 1.047 38.630 38.000 -0.696 0.000 1.366 31 I HN 0.518 nan 8.210 nan 0.000 0.466 32 D N 4.231 124.437 120.400 -0.322 0.000 2.564 32 D HA 0.192 4.832 4.640 0.001 0.000 0.273 32 D C 1.007 176.944 176.300 -0.604 0.000 1.192 32 D CA -0.672 53.154 54.000 -0.290 0.000 1.080 32 D CB 0.806 41.432 40.800 -0.291 0.000 1.160 32 D HN 0.567 nan 8.370 nan 0.000 0.607 33 G N -1.717 106.609 108.800 -0.790 0.000 3.088 33 G HA2 0.165 4.126 3.960 0.001 0.000 0.212 33 G HA3 0.165 4.126 3.960 0.001 0.000 0.212 33 G C 0.761 175.192 174.900 -0.783 0.000 1.173 33 G CA 0.926 45.085 45.100 -1.568 0.000 0.779 33 G HN 0.762 nan 8.290 nan 0.000 0.540 34 T N -3.583 110.701 114.554 -0.448 0.000 2.780 34 T HA 0.530 4.880 4.350 0.001 0.000 0.263 34 T C 1.258 175.855 174.700 -0.172 0.000 0.993 34 T CA 0.211 62.177 62.100 -0.223 0.000 1.010 34 T CB 1.520 70.298 68.868 -0.150 0.000 1.642 34 T HN 0.061 nan 8.240 nan 0.000 0.587 35 G N 0.610 109.370 108.800 -0.066 0.000 3.591 35 G HA2 0.399 4.360 3.960 0.001 0.000 0.282 35 G HA3 0.399 4.360 3.960 0.001 0.000 0.282 35 G C -0.347 174.568 174.900 0.025 0.000 1.238 35 G CA -0.593 44.516 45.100 0.015 0.000 0.993 35 G HN 0.658 nan 8.290 nan 0.000 0.542 36 N N -0.688 117.951 118.700 -0.102 0.000 2.453 36 N HA 0.625 5.365 4.740 0.001 0.000 0.290 36 N C -0.739 174.609 175.510 -0.271 0.000 1.250 36 N CA -0.826 52.130 53.050 -0.157 0.000 0.815 36 N CB 1.663 40.014 38.487 -0.228 0.000 1.381 36 N HN -0.203 nan 8.380 nan 0.000 0.510 37 L N 0.979 122.030 121.223 -0.286 0.000 2.399 37 L HA 0.545 4.886 4.340 0.001 0.000 0.265 37 L C 0.326 176.865 176.870 -0.552 0.000 1.089 37 L CA -0.173 54.439 54.840 -0.380 0.000 0.802 37 L CB 0.380 42.360 42.059 -0.131 0.000 1.180 37 L HN 0.492 nan 8.230 nan 0.000 0.454 38 R N 0.856 120.794 120.500 -0.936 0.000 2.795 38 R HA 0.724 5.064 4.340 0.001 0.000 0.275 38 R C -0.823 174.662 176.300 -1.358 0.000 0.981 38 R CA -0.624 54.766 56.100 -1.184 0.000 0.917 38 R CB 2.277 31.571 30.300 -1.677 0.000 1.202 38 R HN 0.796 nan 8.270 nan 0.000 0.469 39 S N 0.220 115.385 115.700 -0.890 0.000 2.570 39 S HA 0.689 5.160 4.470 0.001 0.000 0.270 39 S C -1.259 173.261 174.600 -0.134 0.000 1.149 39 S CA -0.964 56.949 58.200 -0.478 0.000 0.837 39 S CB 2.639 65.716 63.200 -0.205 0.000 1.124 39 S HN 0.620 nan 8.310 nan 0.000 0.465 40 K N 0.381 120.861 120.400 0.134 0.000 2.533 40 K HA 0.800 5.120 4.320 0.001 0.000 0.272 40 K C -0.377 176.452 176.600 0.382 0.000 0.985 40 K CA -1.174 55.226 56.287 0.188 0.000 0.876 40 K CB 1.587 34.138 32.500 0.084 0.000 1.452 40 K HN 0.863 nan 8.250 nan 0.000 0.439 41 G N 0.894 109.915 108.800 0.368 0.000 2.448 41 G HA2 0.670 4.630 3.960 0.001 0.000 0.324 41 G HA3 0.670 4.630 3.960 0.001 0.000 0.324 41 G C -1.181 173.906 174.900 0.311 0.000 1.203 41 G CA -1.061 44.254 45.100 0.358 0.000 0.954 41 G HN 0.719 nan 8.290 nan 0.000 0.480 42 R N -0.159 120.407 120.500 0.111 0.000 2.673 42 R HA 0.629 4.970 4.340 0.001 0.000 0.281 42 R C -0.890 175.369 176.300 -0.068 0.000 0.991 42 R CA -0.727 55.300 56.100 -0.121 0.000 0.896 42 R CB 1.253 31.157 30.300 -0.661 0.000 1.201 42 R HN 0.358 nan 8.270 nan 0.000 0.457 43 T N 3.457 117.973 114.554 -0.063 0.000 2.919 43 T HA 0.299 4.649 4.350 0.001 0.000 0.302 43 T C 0.161 174.816 174.700 -0.076 0.000 1.031 43 T CA -0.225 61.850 62.100 -0.040 0.000 1.127 43 T CB 0.444 69.297 68.868 -0.025 0.000 0.952 43 T HN 0.294 nan 8.240 nan 0.000 0.540 44 L N 2.730 123.927 121.223 -0.044 0.000 2.354 44 L HA 0.454 4.794 4.340 0.001 0.000 0.269 44 L C 1.243 178.092 176.870 -0.035 0.000 1.005 44 L CA -1.195 53.613 54.840 -0.053 0.000 0.819 44 L CB 1.787 43.821 42.059 -0.043 0.000 1.311 44 L HN 0.472 nan 8.230 nan 0.000 0.423 45 K N 1.152 121.529 120.400 -0.039 0.000 2.148 45 K HA -0.051 4.269 4.320 0.001 0.000 0.204 45 K C 0.354 176.943 176.600 -0.018 0.000 1.050 45 K CA 1.145 57.416 56.287 -0.027 0.000 0.942 45 K CB 0.057 32.539 32.500 -0.030 0.000 0.724 45 K HN 0.518 nan 8.250 nan 0.000 0.446 46 K N 0.426 120.814 120.400 -0.020 0.000 2.532 46 K HA 0.186 4.507 4.320 0.001 0.000 0.265 46 K C -0.813 175.780 176.600 -0.012 0.000 0.948 46 K CA -0.781 55.498 56.287 -0.013 0.000 0.842 46 K CB 2.152 34.642 32.500 -0.016 0.000 1.392 46 K HN -0.202 nan 8.250 nan 0.000 0.436 47 R N 2.970 123.469 120.500 -0.000 0.000 2.638 47 R HA -0.004 4.337 4.340 0.001 0.000 0.268 47 R C -0.260 176.033 176.300 -0.011 0.000 1.006 47 R CA 0.027 56.132 56.100 0.007 0.000 1.088 47 R CB 0.236 30.547 30.300 0.019 0.000 0.950 47 R HN 0.451 nan 8.270 nan 0.000 0.419 48 I N 4.143 124.700 120.570 -0.021 0.000 2.396 48 I HA 0.082 4.253 4.170 0.001 0.000 0.292 48 I C 1.323 177.431 176.117 -0.016 0.000 0.999 48 I CA 0.057 61.305 61.300 -0.087 0.000 1.310 48 I CB 1.568 39.416 38.000 -0.254 0.000 1.404 48 I HN 0.827 nan 8.210 nan 0.000 0.496 49 T N -0.197 114.345 114.554 -0.020 0.000 3.058 49 T HA 0.214 4.565 4.350 0.001 0.000 0.278 49 T C 0.348 175.102 174.700 0.090 0.000 0.974 49 T CA -0.172 61.964 62.100 0.061 0.000 0.893 49 T CB 0.140 69.028 68.868 0.034 0.000 1.138 49 T HN 0.612 nan 8.240 nan 0.000 0.529 50 S N 0.259 115.967 115.700 0.012 0.000 2.552 50 S HA 0.458 4.928 4.470 0.001 0.000 0.272 50 S C 0.645 175.202 174.600 -0.072 0.000 1.150 50 S CA -0.958 57.277 58.200 0.059 0.000 0.849 50 S CB 0.516 63.740 63.200 0.040 0.000 1.113 50 S HN 0.156 nan 8.310 nan 0.000 0.458 51 I N 0.878 121.475 120.570 0.046 0.000 2.300 51 I HA -0.194 3.977 4.170 0.001 0.000 0.252 51 I C 1.580 177.657 176.117 -0.068 0.000 1.119 51 I CA 1.388 62.668 61.300 -0.034 0.000 1.384 51 I CB -0.703 37.346 38.000 0.081 0.000 1.062 51 I HN 0.632 nan 8.210 nan 0.000 0.426 52 D N 1.160 121.539 120.400 -0.036 0.000 2.218 52 D HA -0.178 4.462 4.640 0.001 0.000 0.204 52 D C 2.194 178.465 176.300 -0.049 0.000 0.976 52 D CA 1.197 55.179 54.000 -0.030 0.000 0.853 52 D CB -0.199 40.591 40.800 -0.016 0.000 0.939 52 D HN 0.578 nan 8.370 nan 0.000 0.481 53 Q N -0.144 119.608 119.800 -0.081 0.000 2.378 53 Q HA 0.071 4.411 4.340 0.001 0.000 0.205 53 Q C 0.505 176.453 176.000 -0.087 0.000 0.954 53 Q CA 0.186 55.938 55.803 -0.084 0.000 0.901 53 Q CB 0.263 28.940 28.738 -0.102 0.000 0.981 53 Q HN 0.267 nan 8.270 nan 0.000 0.483 54 L N 3.682 124.842 121.223 -0.105 0.000 2.361 54 L HA 0.224 4.565 4.340 0.001 0.000 0.278 54 L C -1.931 174.958 176.870 0.032 0.000 1.113 54 L CA -1.858 52.951 54.840 -0.052 0.000 0.849 54 L CB 0.098 42.088 42.059 -0.115 0.000 1.155 54 L HN -0.035 nan 8.230 nan 0.000 0.452 55 P HA 0.110 nan 4.420 nan 0.000 0.274 55 P C -0.338 177.053 177.300 0.152 0.000 1.231 55 P CA -0.446 62.683 63.100 0.048 0.000 0.790 55 P CB 0.902 32.572 31.700 -0.052 0.000 0.951 56 E N 0.098 120.375 120.200 0.128 0.000 2.428 56 E HA 0.119 4.469 4.350 0.001 0.000 0.257 56 E C -0.746 176.016 176.600 0.270 0.000 1.197 56 E CA 0.372 56.898 56.400 0.211 0.000 0.974 56 E CB 0.345 30.141 29.700 0.161 0.000 0.976 56 E HN 0.422 nan 8.360 nan 0.000 0.463 57 W N 0.682 122.011 121.300 0.048 0.000 2.871 57 W HA 0.267 4.927 4.660 0.001 0.000 0.416 57 W C -1.505 174.935 176.519 -0.132 0.000 1.108 57 W CA -0.411 56.870 57.345 -0.107 0.000 1.179 57 W CB 0.446 29.699 29.460 -0.345 0.000 1.479 57 W HN 0.696 nan 8.180 nan 0.000 0.598 58 N N 0.646 119.134 118.700 -0.354 0.000 3.116 58 N HA 0.603 5.344 4.740 0.001 0.000 0.244 58 N C -1.531 173.586 175.510 -0.656 0.000 1.485 58 N CA -0.391 52.308 53.050 -0.586 0.000 0.884 58 N CB 2.602 40.625 38.487 -0.773 0.000 1.415 58 N HN 0.472 nan 8.380 nan 0.000 0.524 59 F N -2.157 117.362 119.950 -0.718 0.000 2.779 59 F HA 0.467 4.994 4.527 0.001 0.000 0.316 59 F C -1.411 174.165 175.800 -0.372 0.000 1.164 59 F CA -1.074 56.587 58.000 -0.565 0.000 0.924 59 F CB 0.807 39.420 39.000 -0.645 0.000 1.348 59 F HN 0.283 nan 8.300 nan 0.000 0.467 60 D N 1.012 121.379 120.400 -0.057 0.000 2.422 60 D HA 0.254 4.894 4.640 0.001 0.000 0.227 60 D C 1.250 177.544 176.300 -0.010 0.000 1.190 60 D CA 0.318 54.255 54.000 -0.105 0.000 0.905 60 D CB 1.149 41.937 40.800 -0.021 0.000 1.034 60 D HN 0.867 nan 8.370 nan 0.000 0.507 61 G N 2.306 110.938 108.800 -0.281 0.000 2.498 61 G HA2 -0.250 3.710 3.960 0.001 0.000 0.219 61 G HA3 -0.250 3.710 3.960 0.001 0.000 0.219 61 G C 1.436 176.346 174.900 0.017 0.000 1.119 61 G CA 0.980 46.009 45.100 -0.119 0.000 0.766 61 G HN 0.536 nan 8.290 nan 0.000 0.552 62 S N -0.057 115.628 115.700 -0.026 0.000 2.489 62 S HA 0.046 4.516 4.470 0.001 0.000 0.228 62 S C 2.074 176.683 174.600 0.015 0.000 0.995 62 S CA 1.235 59.426 58.200 -0.015 0.000 0.934 62 S CB -0.049 63.130 63.200 -0.036 0.000 0.771 62 S HN 0.136 nan 8.310 nan 0.000 0.522 63 S N 1.299 117.025 115.700 0.045 0.000 2.575 63 S HA 0.108 4.579 4.470 0.001 0.000 0.215 63 S C 1.357 175.982 174.600 0.042 0.000 0.966 63 S CA 0.671 58.895 58.200 0.040 0.000 0.911 63 S CB 0.221 63.449 63.200 0.046 0.000 0.780 63 S HN 0.903 nan 8.310 nan 0.000 0.514 64 T N -1.466 113.135 114.554 0.078 0.000 3.111 64 T HA 0.265 4.615 4.350 0.001 0.000 0.284 64 T C 0.254 174.935 174.700 -0.032 0.000 0.983 64 T CA -0.339 61.783 62.100 0.037 0.000 0.900 64 T CB -0.220 68.737 68.868 0.148 0.000 1.132 64 T HN 0.123 nan 8.240 nan 0.000 0.531 65 N N 1.681 120.373 118.700 -0.013 0.000 2.746 65 N HA -0.171 4.570 4.740 0.001 0.000 0.250 65 N C 0.235 175.742 175.510 -0.004 0.000 1.055 65 N CA 0.984 54.015 53.050 -0.031 0.000 0.699 65 N CB -1.393 37.038 38.487 -0.093 0.000 0.919 65 N HN 0.836 nan 8.380 nan 0.000 0.548 66 Q N -1.802 118.045 119.800 0.078 0.000 2.143 66 Q HA 0.478 4.819 4.340 0.001 0.000 0.242 66 Q C 0.078 176.135 176.000 0.095 0.000 0.790 66 Q CA 0.546 56.461 55.803 0.186 0.000 0.954 66 Q CB 1.167 30.022 28.738 0.194 0.000 1.155 66 Q HN 0.446 nan 8.270 nan 0.000 0.474 67 A N 0.801 123.628 122.820 0.012 0.000 2.593 67 A HA 0.611 4.932 4.320 0.001 0.000 0.290 67 A C -2.523 174.999 177.584 -0.103 0.000 1.126 67 A CA -1.117 50.877 52.037 -0.071 0.000 0.695 67 A CB 0.992 19.913 19.000 -0.132 0.000 1.290 67 A HN -0.155 nan 8.150 nan 0.000 0.414 68 P HA 0.248 nan 4.420 nan 0.000 0.245 68 P C 0.706 177.869 177.300 -0.227 0.000 1.199 68 P CA 1.231 64.177 63.100 -0.258 0.000 0.807 68 P CB 0.747 32.142 31.700 -0.507 0.000 1.002 69 G N -0.319 108.343 108.800 -0.231 0.000 2.151 69 G HA2 -0.125 3.836 3.960 0.001 0.000 0.156 69 G HA3 -0.125 3.836 3.960 0.001 0.000 0.156 69 G C 0.114 175.062 174.900 0.080 0.000 1.017 69 G CA 0.209 45.286 45.100 -0.039 0.000 0.686 69 G HN 0.595 nan 8.290 nan 0.000 0.503 70 H N -4.224 114.832 119.070 -0.023 0.000 5.349 70 H HA 0.271 4.827 4.556 0.001 0.000 0.088 70 H C 1.001 176.315 175.328 -0.024 0.000 1.319 70 H CA 0.196 56.231 56.048 -0.021 0.000 0.325 70 H CB -0.556 29.198 29.762 -0.013 0.000 1.671 70 H HN -0.078 nan 8.280 nan 0.000 0.098 71 D N 1.937 122.295 120.400 -0.070 0.000 2.424 71 D HA -0.118 4.522 4.640 0.001 0.000 0.221 71 D C 0.827 177.038 176.300 -0.149 0.000 0.978 71 D CA 1.155 55.108 54.000 -0.077 0.000 0.971 71 D CB -0.371 40.409 40.800 -0.034 0.000 0.869 71 D HN 0.540 nan 8.370 nan 0.000 0.506 72 S N 0.154 115.722 115.700 -0.218 0.000 2.954 72 S HA -0.146 4.324 4.470 0.001 0.000 0.255 72 S C 0.200 174.691 174.600 -0.181 0.000 1.459 72 S CA 0.372 58.460 58.200 -0.186 0.000 1.009 72 S CB 0.397 63.502 63.200 -0.159 0.000 0.900 72 S HN 0.307 nan 8.310 nan 0.000 0.544 73 D N -1.314 118.933 120.400 -0.256 0.000 4.288 73 D HA -0.120 4.521 4.640 0.001 0.000 0.248 73 D C -1.200 174.829 176.300 -0.451 0.000 1.054 73 D CA 0.630 54.420 54.000 -0.349 0.000 1.179 73 D CB -1.619 39.057 40.800 -0.207 0.000 0.859 73 D HN 0.630 nan 8.370 nan 0.000 0.402 74 I N 2.651 122.745 120.570 -0.793 0.000 2.707 74 I HA 0.524 4.694 4.170 0.001 0.000 0.309 74 I C 0.031 175.646 176.117 -0.837 0.000 1.001 74 I CA -0.673 60.191 61.300 -0.728 0.000 1.129 74 I CB 1.178 38.687 38.000 -0.819 0.000 1.308 74 I HN 0.179 nan 8.210 nan 0.000 0.466 75 Y N 4.139 124.250 120.300 -0.315 0.000 2.420 75 Y HA 0.628 5.179 4.550 0.001 0.000 0.334 75 Y C -0.502 175.381 175.900 -0.028 0.000 1.094 75 Y CA -0.680 57.330 58.100 -0.150 0.000 1.126 75 Y CB 1.196 39.621 38.460 -0.057 0.000 1.217 75 Y HN 0.197 nan 8.280 nan 0.000 0.462 76 L N 3.410 124.731 121.223 0.163 0.000 2.294 76 L HA 0.470 4.810 4.340 0.001 0.000 0.283 76 L C -0.620 176.421 176.870 0.285 0.000 1.015 76 L CA -0.606 54.357 54.840 0.206 0.000 0.831 76 L CB 1.117 43.287 42.059 0.185 0.000 1.217 76 L HN 0.466 nan 8.230 nan 0.000 0.420 77 K N 4.813 125.371 120.400 0.263 0.000 2.281 77 K HA 0.374 4.694 4.320 0.001 0.000 0.272 77 K C -2.423 174.279 176.600 0.170 0.000 1.048 77 K CA -1.763 54.630 56.287 0.177 0.000 0.898 77 K CB 1.240 33.764 32.500 0.041 0.000 1.128 77 K HN 0.156 nan 8.250 nan 0.000 0.460 78 P HA -0.091 nan 4.420 nan 0.000 0.264 78 P C -0.056 177.286 177.300 0.070 0.000 1.183 78 P CA 0.086 63.217 63.100 0.052 0.000 0.763 78 P CB 0.933 32.633 31.700 0.001 0.000 0.807 79 V N 2.016 121.978 119.914 0.079 0.000 3.251 79 V HA 0.439 4.559 4.120 0.001 0.000 0.239 79 V C 0.460 176.610 176.094 0.093 0.000 1.332 79 V CA 1.160 63.524 62.300 0.107 0.000 1.224 79 V CB 0.493 32.404 31.823 0.146 0.000 1.004 79 V HN 0.668 nan 8.190 nan 0.000 0.464 80 A N -0.039 122.828 122.820 0.079 0.000 2.606 80 A HA 0.825 5.145 4.320 0.001 0.000 0.293 80 A C -1.758 175.800 177.584 -0.042 0.000 1.082 80 A CA -0.415 51.608 52.037 -0.023 0.000 0.685 80 A CB 1.708 20.708 19.000 -0.001 0.000 1.284 80 A HN 0.582 nan 8.150 nan 0.000 0.408 81 Y N -1.321 118.680 120.300 -0.498 0.000 2.571 81 Y HA 0.860 5.410 4.550 0.001 0.000 0.341 81 Y C -1.647 173.882 175.900 -0.617 0.000 1.076 81 Y CA -1.600 56.277 58.100 -0.372 0.000 1.029 81 Y CB 0.850 39.210 38.460 -0.166 0.000 1.308 81 Y HN 0.704 nan 8.280 nan 0.000 0.461 82 Y N 0.215 120.547 120.300 0.054 0.000 2.655 82 Y HA 0.663 5.214 4.550 0.001 0.000 0.336 82 Y C -2.760 173.234 175.900 0.157 0.000 1.154 82 Y CA -3.046 55.058 58.100 0.005 0.000 1.055 82 Y CB 1.857 40.385 38.460 0.114 0.000 1.295 82 Y HN 0.381 nan 8.280 nan 0.000 0.465 83 P HA -0.021 nan 4.420 nan 0.000 0.268 83 P C -0.711 176.842 177.300 0.422 0.000 1.204 83 P CA 0.099 63.361 63.100 0.269 0.000 0.768 83 P CB 0.565 32.260 31.700 -0.009 0.000 0.842 84 D N 4.677 125.313 120.400 0.394 0.000 2.338 84 D HA 0.073 4.713 4.640 0.001 0.000 0.255 84 D C -1.545 174.787 176.300 0.053 0.000 1.237 84 D CA -1.990 52.202 54.000 0.320 0.000 0.883 84 D CB 0.713 41.703 40.800 0.317 0.000 1.087 84 D HN 0.143 nan 8.370 nan 0.000 0.485 85 P HA -0.038 nan 4.420 nan 0.000 0.226 85 P C 0.796 177.542 177.300 -0.923 0.000 1.153 85 P CA 0.782 63.300 63.100 -0.970 0.000 0.777 85 P CB 0.078 30.971 31.700 -1.345 0.000 0.794 86 F N -0.502 119.317 119.950 -0.218 0.000 2.243 86 F HA 0.169 4.697 4.527 0.001 0.000 0.287 86 F C 2.465 178.212 175.800 -0.090 0.000 1.067 86 F CA 0.666 58.582 58.000 -0.140 0.000 1.304 86 F CB -0.864 38.105 39.000 -0.052 0.000 1.087 86 F HN -0.332 nan 8.300 nan 0.000 0.513 87 R N 0.500 121.102 120.500 0.170 0.000 2.189 87 R HA 0.056 4.396 4.340 0.001 0.000 0.218 87 R C 0.598 176.930 176.300 0.054 0.000 1.074 87 R CA 0.217 56.386 56.100 0.116 0.000 0.991 87 R CB -0.204 30.189 30.300 0.155 0.000 0.883 87 R HN 0.268 nan 8.270 nan 0.000 0.457 88 R N -1.541 118.959 120.500 0.001 0.000 3.596 88 R HA -0.295 4.046 4.340 0.001 0.000 0.573 88 R C 0.887 177.262 176.300 0.125 0.000 0.241 88 R CA 1.017 57.127 56.100 0.018 0.000 1.773 88 R CB -1.479 28.758 30.300 -0.105 0.000 0.930 88 R HN 0.489 nan 8.270 nan 0.000 0.597 89 G N -0.110 108.776 108.800 0.143 0.000 2.566 89 G HA2 -0.326 3.634 3.960 0.001 0.000 0.280 89 G HA3 -0.326 3.634 3.960 0.001 0.000 0.280 89 G C -0.104 174.876 174.900 0.133 0.000 1.225 89 G CA 0.670 45.841 45.100 0.117 0.000 0.966 89 G HN 0.710 nan 8.290 nan 0.000 0.560 90 D N 1.928 122.388 120.400 0.100 0.000 2.325 90 D HA 0.126 4.766 4.640 0.001 0.000 0.225 90 D C 0.899 177.269 176.300 0.116 0.000 1.096 90 D CA -0.054 54.004 54.000 0.096 0.000 0.844 90 D CB -0.267 40.573 40.800 0.067 0.000 0.925 90 D HN 0.288 nan 8.370 nan 0.000 0.513 91 N N 1.213 119.995 118.700 0.136 0.000 2.503 91 N HA 0.219 4.960 4.740 0.001 0.000 0.267 91 N C 0.279 175.913 175.510 0.206 0.000 1.214 91 N CA 0.003 53.145 53.050 0.154 0.000 0.959 91 N CB 1.853 40.428 38.487 0.147 0.000 1.142 91 N HN 0.193 nan 8.380 nan 0.000 0.455 92 I N -1.587 119.115 120.570 0.220 0.000 2.894 92 I HA 0.426 4.596 4.170 0.001 0.000 0.302 92 I C -1.474 174.818 176.117 0.291 0.000 1.188 92 I CA -0.782 60.682 61.300 0.274 0.000 1.014 92 I CB 2.082 40.241 38.000 0.266 0.000 1.242 92 I HN 0.023 nan 8.210 nan 0.000 0.430 93 V N 6.127 126.254 119.914 0.356 0.000 2.398 93 V HA 0.443 4.564 4.120 0.001 0.000 0.286 93 V C -0.143 176.103 176.094 0.252 0.000 1.026 93 V CA -0.556 61.936 62.300 0.319 0.000 0.868 93 V CB 1.610 33.697 31.823 0.441 0.000 0.982 93 V HN 0.524 nan 8.190 nan 0.000 0.443 94 V N 6.033 125.987 119.914 0.067 0.000 2.378 94 V HA 0.352 4.472 4.120 0.001 0.000 0.288 94 V C -0.262 175.789 176.094 -0.073 0.000 1.016 94 V CA -0.619 61.633 62.300 -0.082 0.000 0.840 94 V CB 1.584 33.077 31.823 -0.550 0.000 0.994 94 V HN 0.672 nan 8.190 nan 0.000 0.431 95 L N 5.775 127.033 121.223 0.059 0.000 2.369 95 L HA 0.697 5.037 4.340 0.001 0.000 0.279 95 L C 0.379 177.296 176.870 0.079 0.000 1.108 95 L CA 0.310 55.202 54.840 0.087 0.000 0.852 95 L CB 0.434 42.610 42.059 0.194 0.000 1.169 95 L HN 0.755 nan 8.230 nan 0.000 0.452 96 A N 4.797 127.690 122.820 0.121 0.000 2.350 96 A HA 0.910 5.231 4.320 0.001 0.000 0.324 96 A C -0.471 177.225 177.584 0.186 0.000 1.118 96 A CA -0.206 51.933 52.037 0.170 0.000 0.783 96 A CB 1.165 20.322 19.000 0.261 0.000 1.236 96 A HN 1.022 nan 8.150 nan 0.000 0.457 97 A N 0.532 123.472 122.820 0.199 0.000 2.303 97 A HA 0.564 4.885 4.320 0.001 0.000 0.317 97 A C -0.193 177.503 177.584 0.186 0.000 1.149 97 A CA -0.337 51.799 52.037 0.164 0.000 0.822 97 A CB 0.258 19.387 19.000 0.215 0.000 1.131 97 A HN 0.988 nan 8.150 nan 0.000 0.493 98 C N 1.589 120.899 119.300 0.017 0.000 2.285 98 C HA 0.563 5.023 4.460 0.001 0.000 0.335 98 C C -0.630 174.249 174.990 -0.186 0.000 1.267 98 C CA -0.245 58.784 59.018 0.017 0.000 1.762 98 C CB -1.879 25.897 27.740 0.059 0.000 2.365 98 C HN 0.676 nan 8.230 nan 0.000 0.527 99 Y N 2.670 122.977 120.300 0.012 0.000 2.364 99 Y HA 0.345 4.896 4.550 0.001 0.000 0.340 99 Y C 0.795 176.698 175.900 0.005 0.000 0.975 99 Y CA -0.637 57.455 58.100 -0.013 0.000 1.089 99 Y CB 0.963 39.398 38.460 -0.041 0.000 1.192 99 Y HN 0.629 nan 8.280 nan 0.000 0.454 100 N N 2.290 121.037 118.700 0.078 0.000 2.288 100 N HA -0.065 4.675 4.740 0.001 0.000 0.237 100 N C 0.797 176.348 175.510 0.068 0.000 1.311 100 N CA 0.072 53.154 53.050 0.054 0.000 0.909 100 N CB 0.470 38.959 38.487 0.003 0.000 1.167 100 N HN 0.747 nan 8.380 nan 0.000 0.476 101 N N 0.649 119.385 118.700 0.061 0.000 2.520 101 N HA -0.138 4.602 4.740 0.001 0.000 0.185 101 N C -0.034 175.429 175.510 -0.079 0.000 1.068 101 N CA 0.737 53.765 53.050 -0.036 0.000 0.911 101 N CB -0.173 38.340 38.487 0.044 0.000 0.961 101 N HN 0.421 nan 8.380 nan 0.000 0.446 102 D N 0.727 121.106 120.400 -0.035 0.000 2.178 102 D HA -0.033 4.607 4.640 0.001 0.000 0.201 102 D C 1.670 177.941 176.300 -0.049 0.000 0.980 102 D CA 1.816 55.794 54.000 -0.035 0.000 0.842 102 D CB -0.413 40.378 40.800 -0.015 0.000 0.948 102 D HN 0.533 nan 8.370 nan 0.000 0.472 103 G N -0.113 108.665 108.800 -0.038 0.000 2.213 103 G HA2 -0.240 3.720 3.960 0.001 0.000 0.226 103 G HA3 -0.240 3.720 3.960 0.001 0.000 0.226 103 G C 0.565 175.512 174.900 0.079 0.000 0.992 103 G CA 0.397 45.478 45.100 -0.032 0.000 0.632 103 G HN 0.510 nan 8.290 nan 0.000 0.511 104 T N 0.651 115.238 114.554 0.055 0.000 2.918 104 T HA 0.533 4.883 4.350 0.001 0.000 0.302 104 T C -2.569 172.143 174.700 0.019 0.000 1.045 104 T CA -1.207 60.918 62.100 0.041 0.000 1.114 104 T CB 1.751 70.619 68.868 -0.000 0.000 0.965 104 T HN 0.105 nan 8.240 nan 0.000 0.540 105 P HA 0.193 nan 4.420 nan 0.000 0.271 105 P C 0.174 177.337 177.300 -0.229 0.000 1.233 105 P CA -0.346 62.485 63.100 -0.449 0.000 0.764 105 P CB 0.172 31.644 31.700 -0.380 0.000 0.825 106 N N 3.112 121.680 118.700 -0.220 0.000 2.226 106 N HA -0.153 4.587 4.740 0.001 0.000 0.232 106 N C 1.247 176.697 175.510 -0.101 0.000 1.255 106 N CA 0.651 53.644 53.050 -0.095 0.000 0.855 106 N CB 0.475 38.950 38.487 -0.019 0.000 1.095 106 N HN 0.217 nan 8.380 nan 0.000 0.444 107 K N 0.908 121.228 120.400 -0.133 0.000 2.107 107 K HA -0.227 4.093 4.320 0.001 0.000 0.211 107 K C 0.757 177.096 176.600 -0.435 0.000 1.049 107 K CA 1.750 57.824 56.287 -0.354 0.000 0.927 107 K CB -0.310 31.770 32.500 -0.701 0.000 0.714 107 K HN 0.557 nan 8.250 nan 0.000 0.452 108 F N 0.084 119.961 119.950 -0.122 0.000 2.641 108 F HA 0.133 4.661 4.527 0.001 0.000 0.302 108 F C 0.544 176.046 175.800 -0.496 0.000 1.098 108 F CA -0.702 57.100 58.000 -0.330 0.000 1.318 108 F CB 0.047 38.918 39.000 -0.215 0.000 1.035 108 F HN -0.101 nan 8.300 nan 0.000 0.551 109 N N 0.865 119.447 118.700 -0.198 0.000 2.437 109 N HA 0.024 4.765 4.740 0.001 0.000 0.243 109 N C 0.195 175.679 175.510 -0.044 0.000 1.041 109 N CA 0.196 53.122 53.050 -0.208 0.000 0.940 109 N CB 0.132 38.446 38.487 -0.289 0.000 1.133 109 N HN 0.146 nan 8.380 nan 0.000 0.506 110 H N 2.166 121.233 119.070 -0.005 0.000 2.672 110 H HA 0.170 4.726 4.556 0.001 0.000 0.277 110 H C 1.428 176.708 175.328 -0.080 0.000 1.074 110 H CA -0.097 55.972 56.048 0.036 0.000 1.173 110 H CB 0.465 30.331 29.762 0.173 0.000 1.558 110 H HN 0.569 nan 8.280 nan 0.000 0.539 111 R N 0.126 120.463 120.500 -0.273 0.000 2.090 111 R HA -0.123 4.218 4.340 0.001 0.000 0.228 111 R C 1.843 178.071 176.300 -0.120 0.000 1.110 111 R CA 1.103 56.830 56.100 -0.621 0.000 0.973 111 R CB 0.028 29.808 30.300 -0.866 0.000 0.869 111 R HN 0.249 nan 8.270 nan 0.000 0.440 112 H N 0.460 119.475 119.070 -0.091 0.000 2.293 112 H HA -0.119 4.437 4.556 0.001 0.000 0.300 112 H C 1.867 177.220 175.328 0.042 0.000 1.082 112 H CA 2.236 58.299 56.048 0.025 0.000 1.308 112 H CB -0.062 29.727 29.762 0.045 0.000 1.375 112 H HN 0.234 nan 8.280 nan 0.000 0.495 113 E N 0.234 120.460 120.200 0.043 0.000 2.049 113 E HA -0.192 4.158 4.350 0.001 0.000 0.198 113 E C 2.313 178.873 176.600 -0.065 0.000 1.007 113 E CA 1.640 58.029 56.400 -0.018 0.000 0.809 113 E CB -0.676 29.047 29.700 0.038 0.000 0.749 113 E HN 0.556 nan 8.360 nan 0.000 0.450 114 A N 0.679 123.491 122.820 -0.014 0.000 1.908 114 A HA -0.119 4.201 4.320 0.001 0.000 0.218 114 A C 2.449 179.978 177.584 -0.092 0.000 1.181 114 A CA 2.298 54.285 52.037 -0.083 0.000 0.627 114 A CB -1.137 17.956 19.000 0.153 0.000 0.818 114 A HN 0.401 nan 8.150 nan 0.000 0.445 115 A N 0.021 122.899 122.820 0.097 0.000 1.892 115 A HA -0.258 4.062 4.320 0.001 0.000 0.218 115 A C 2.076 179.699 177.584 0.064 0.000 1.188 115 A CA 2.115 54.266 52.037 0.190 0.000 0.631 115 A CB -0.583 18.471 19.000 0.090 0.000 0.822 115 A HN 0.586 nan 8.150 nan 0.000 0.447 116 K N -0.663 119.684 120.400 -0.089 0.000 2.015 116 K HA -0.207 4.114 4.320 0.001 0.000 0.216 116 K C 1.906 178.487 176.600 -0.032 0.000 1.052 116 K CA 1.856 58.094 56.287 -0.082 0.000 0.937 116 K CB -0.548 31.882 32.500 -0.118 0.000 0.719 116 K HN 0.463 nan 8.250 nan 0.000 0.446 117 L N -0.214 120.955 121.223 -0.089 0.000 2.012 117 L HA -0.197 4.144 4.340 0.001 0.000 0.210 117 L C 2.352 179.263 176.870 0.068 0.000 1.073 117 L CA 1.281 56.091 54.840 -0.050 0.000 0.748 117 L CB -0.385 41.551 42.059 -0.203 0.000 0.891 117 L HN 0.092 nan 8.230 nan 0.000 0.431 118 F N -0.324 119.742 119.950 0.194 0.000 2.171 118 F HA -0.186 4.341 4.527 0.001 0.000 0.300 118 F C 2.511 178.402 175.800 0.151 0.000 1.090 118 F CA 0.953 59.076 58.000 0.205 0.000 1.293 118 F CB -1.210 37.913 39.000 0.204 0.000 1.013 118 F HN 0.029 nan 8.300 nan 0.000 0.486 119 A N 0.019 122.994 122.820 0.257 0.000 1.898 119 A HA 0.025 4.345 4.320 0.001 0.000 0.216 119 A C 2.466 180.098 177.584 0.079 0.000 1.181 119 A CA 1.588 53.714 52.037 0.148 0.000 0.620 119 A CB -1.262 17.794 19.000 0.093 0.000 0.819 119 A HN 0.280 nan 8.150 nan 0.000 0.442 120 A N -0.776 122.058 122.820 0.022 0.000 1.865 120 A HA -0.187 4.133 4.320 0.001 0.000 0.217 120 A C 1.714 179.183 177.584 -0.192 0.000 1.191 120 A CA 1.441 53.398 52.037 -0.133 0.000 0.623 120 A CB -0.852 17.995 19.000 -0.254 0.000 0.826 120 A HN 0.664 nan 8.150 nan 0.000 0.444 121 H N -0.547 118.580 119.070 0.094 0.000 2.610 121 H HA 0.178 4.734 4.556 0.001 0.000 0.302 121 H C 1.067 176.465 175.328 0.117 0.000 1.063 121 H CA 0.182 56.289 56.048 0.099 0.000 1.159 121 H CB 0.053 29.882 29.762 0.111 0.000 1.427 121 H HN 0.559 nan 8.280 nan 0.000 0.553 122 K N 0.576 121.081 120.400 0.175 0.000 2.107 122 K HA -0.199 4.121 4.320 0.001 0.000 0.211 122 K C 1.269 177.938 176.600 0.115 0.000 1.049 122 K CA 1.884 58.259 56.287 0.146 0.000 0.927 122 K CB 0.178 32.738 32.500 0.100 0.000 0.714 122 K HN 0.253 nan 8.250 nan 0.000 0.452 123 D N 0.365 120.819 120.400 0.090 0.000 2.178 123 D HA -0.139 4.501 4.640 0.001 0.000 0.201 123 D C 1.650 177.973 176.300 0.039 0.000 0.980 123 D CA 1.126 55.159 54.000 0.054 0.000 0.842 123 D CB -0.068 40.755 40.800 0.038 0.000 0.948 123 D HN 0.261 nan 8.370 nan 0.000 0.472 124 E N 0.417 120.660 120.200 0.071 0.000 2.274 124 E HA -0.050 4.300 4.350 0.001 0.000 0.194 124 E C -0.289 176.290 176.600 -0.036 0.000 0.996 124 E CA 0.203 56.613 56.400 0.015 0.000 0.840 124 E CB 0.048 29.777 29.700 0.049 0.000 0.772 124 E HN 0.247 nan 8.360 nan 0.000 0.491 125 E N 0.339 120.555 120.200 0.027 0.000 2.291 125 E HA -0.220 4.131 4.350 0.001 0.000 0.181 125 E C -0.722 175.841 176.600 -0.061 0.000 1.480 125 E CA 0.120 56.531 56.400 0.018 0.000 0.674 125 E CB -1.772 27.888 29.700 -0.067 0.000 1.108 125 E HN 0.378 nan 8.360 nan 0.000 0.357 126 I N -0.602 119.982 120.570 0.024 0.000 2.634 126 I HA 0.202 4.373 4.170 0.001 0.000 0.284 126 I C 0.627 176.726 176.117 -0.030 0.000 1.124 126 I CA 0.119 61.343 61.300 -0.128 0.000 1.417 126 I CB 0.263 38.164 38.000 -0.165 0.000 1.396 126 I HN 0.060 nan 8.210 nan 0.000 0.571 127 W N 5.275 126.276 121.300 -0.500 0.000 2.736 127 W HA 0.606 5.266 4.660 0.001 0.000 0.335 127 W C -0.855 175.287 176.519 -0.627 0.000 1.059 127 W CA -1.025 56.068 57.345 -0.420 0.000 1.226 127 W CB 1.187 30.526 29.460 -0.203 0.000 1.416 127 W HN 0.177 nan 8.180 nan 0.000 0.505 128 F N 0.898 120.912 119.950 0.107 0.000 2.577 128 F HA 0.785 5.313 4.527 0.001 0.000 0.318 128 F C 0.684 176.444 175.800 -0.066 0.000 1.065 128 F CA -1.447 56.557 58.000 0.007 0.000 0.929 128 F CB 2.208 41.206 39.000 -0.002 0.000 1.237 128 F HN 0.316 nan 8.300 nan 0.000 0.468 129 G N 2.647 111.509 108.800 0.103 0.000 2.753 129 G HA2 0.609 4.569 3.960 0.001 0.000 0.282 129 G HA3 0.609 4.569 3.960 0.001 0.000 0.282 129 G C -1.647 173.243 174.900 -0.017 0.000 1.512 129 G CA -0.564 44.528 45.100 -0.013 0.000 1.076 129 G HN 0.518 nan 8.290 nan 0.000 0.545 130 L N 1.436 122.631 121.223 -0.047 0.000 2.325 130 L HA 0.509 4.849 4.340 0.001 0.000 0.279 130 L C -0.026 176.766 176.870 -0.130 0.000 1.054 130 L CA -0.751 54.034 54.840 -0.092 0.000 0.804 130 L CB 2.060 44.027 42.059 -0.152 0.000 1.200 130 L HN 0.504 nan 8.230 nan 0.000 0.436 131 E N 2.483 122.608 120.200 -0.125 0.000 2.121 131 E HA 0.181 4.532 4.350 0.001 0.000 0.255 131 E C -0.879 175.569 176.600 -0.254 0.000 0.906 131 E CA -0.535 55.761 56.400 -0.174 0.000 0.745 131 E CB 1.538 31.167 29.700 -0.119 0.000 1.155 131 E HN 0.307 nan 8.360 nan 0.000 0.424 132 Q N 3.062 122.594 119.800 -0.447 0.000 2.337 132 Q HA 0.089 4.429 4.340 0.001 0.000 0.255 132 Q C -0.836 175.036 176.000 -0.213 0.000 0.997 132 Q CA 0.223 55.753 55.803 -0.455 0.000 0.925 132 Q CB 0.544 28.707 28.738 -0.958 0.000 1.212 132 Q HN 0.334 nan 8.270 nan 0.000 0.436 133 E N 3.531 123.705 120.200 -0.043 0.000 2.204 133 E HA 0.440 4.791 4.350 0.001 0.000 0.276 133 E C -1.084 175.606 176.600 0.150 0.000 0.974 133 E CA -0.723 55.686 56.400 0.014 0.000 0.815 133 E CB 1.106 30.769 29.700 -0.062 0.000 1.119 133 E HN 0.660 nan 8.360 nan 0.000 0.393 134 Y N -1.957 118.299 120.300 -0.074 0.000 2.655 134 Y HA 0.662 5.212 4.550 0.001 0.000 0.336 134 Y C -0.860 174.986 175.900 -0.091 0.000 1.154 134 Y CA -1.176 56.799 58.100 -0.207 0.000 1.055 134 Y CB 1.462 39.632 38.460 -0.483 0.000 1.295 134 Y HN 0.186 nan 8.280 nan 0.000 0.465 135 T N 2.710 117.250 114.554 -0.023 0.000 2.886 135 T HA 0.526 4.876 4.350 0.001 0.000 0.292 135 T C -0.788 173.953 174.700 0.068 0.000 1.012 135 T CA -0.726 61.356 62.100 -0.030 0.000 0.982 135 T CB 1.344 70.223 68.868 0.018 0.000 1.018 135 T HN 0.613 nan 8.240 nan 0.000 0.451 136 L N 2.807 123.998 121.223 -0.053 0.000 2.350 136 L HA 0.655 4.995 4.340 0.001 0.000 0.275 136 L C -0.875 175.890 176.870 -0.175 0.000 1.099 136 L CA -0.582 54.239 54.840 -0.032 0.000 0.808 136 L CB 0.587 42.616 42.059 -0.049 0.000 1.149 136 L HN 0.580 nan 8.230 nan 0.000 0.442 137 F N -0.376 119.539 119.950 -0.059 0.000 2.588 137 F HA 0.278 4.805 4.527 0.000 0.000 0.310 137 F C 0.240 176.092 175.800 0.087 0.000 1.082 137 F CA -0.961 57.018 58.000 -0.035 0.000 0.929 137 F CB 1.687 40.631 39.000 -0.093 0.000 1.254 137 F HN 0.399 nan 8.300 nan 0.000 0.455 138 D N 1.472 122.021 120.400 0.248 0.000 2.429 138 D HA -0.019 4.621 4.640 0.001 0.000 0.233 138 D C 1.244 177.614 176.300 0.116 0.000 1.202 138 D CA 0.375 54.501 54.000 0.209 0.000 0.879 138 D CB 0.542 41.455 40.800 0.188 0.000 1.212 138 D HN 0.368 nan 8.370 nan 0.000 0.465 139 M N 1.003 120.591 119.600 -0.019 0.000 2.435 139 M HA -0.171 4.310 4.480 0.001 0.000 0.262 139 M C 0.670 176.768 176.300 -0.336 0.000 1.065 139 M CA 1.282 56.438 55.300 -0.239 0.000 1.076 139 M CB -0.541 31.796 32.600 -0.438 0.000 1.403 139 M HN 0.436 nan 8.290 nan 0.000 0.454 140 Y N -0.312 120.011 120.300 0.037 0.000 2.524 140 Y HA 0.135 4.686 4.550 0.001 0.000 0.266 140 Y C 0.297 176.210 175.900 0.023 0.000 1.180 140 Y CA -0.903 57.206 58.100 0.015 0.000 1.244 140 Y CB -0.136 38.323 38.460 -0.002 0.000 1.125 140 Y HN 0.256 nan 8.280 nan 0.000 0.524 141 D N 0.497 120.985 120.400 0.148 0.000 2.981 141 D HA -0.176 4.464 4.640 0.001 0.000 0.223 141 D C -1.045 175.410 176.300 0.258 0.000 1.151 141 D CA 1.057 55.140 54.000 0.139 0.000 0.827 141 D CB -0.796 40.010 40.800 0.010 0.000 1.101 141 D HN 0.381 nan 8.370 nan 0.000 0.426 142 D N -0.482 120.052 120.400 0.224 0.000 2.269 142 D HA 0.356 4.996 4.640 0.001 0.000 0.244 142 D C 0.732 176.877 176.300 -0.258 0.000 0.992 142 D CA -0.655 53.365 54.000 0.033 0.000 0.894 142 D CB 1.694 42.464 40.800 -0.051 0.000 1.248 142 D HN -0.211 nan 8.370 nan 0.000 0.468 143 V N 1.809 121.251 119.914 -0.786 0.000 2.644 143 V HA -0.187 3.933 4.120 0.001 0.000 0.305 143 V C 0.193 175.769 176.094 -0.864 0.000 1.053 143 V CA 0.293 61.729 62.300 -1.439 0.000 1.186 143 V CB -0.500 29.996 31.823 -2.212 0.000 0.895 143 V HN 0.439 nan 8.190 nan 0.000 0.490 144 Y N 4.479 124.314 120.300 -0.774 0.000 2.650 144 Y HA 0.398 4.949 4.550 0.001 0.000 0.331 144 Y C 1.304 176.994 175.900 -0.350 0.000 1.165 144 Y CA 1.214 59.089 58.100 -0.376 0.000 1.473 144 Y CB 0.251 38.583 38.460 -0.214 0.000 1.224 144 Y HN 0.961 nan 8.280 nan 0.000 0.533 145 G N 3.544 111.886 108.800 -0.765 0.000 2.199 145 G HA2 -0.327 3.633 3.960 0.001 0.000 0.254 145 G HA3 -0.327 3.633 3.960 0.001 0.000 0.254 145 G C -0.222 174.463 174.900 -0.357 0.000 0.982 145 G CA -0.091 44.665 45.100 -0.573 0.000 0.632 145 G HN 0.605 nan 8.290 nan 0.000 0.529 146 W N 1.678 122.602 121.300 -0.627 0.000 2.190 146 W HA 0.555 5.215 4.660 0.000 0.000 0.330 146 W C -1.539 174.786 176.519 -0.323 0.000 1.299 146 W CA -2.039 55.010 57.345 -0.494 0.000 1.215 146 W CB -0.504 28.643 29.460 -0.521 0.000 1.147 146 W HN -0.021 nan 8.180 nan 0.000 0.563 147 P HA -0.140 nan 4.420 nan 0.000 0.263 147 P C -0.423 176.830 177.300 -0.079 0.000 1.162 147 P CA 0.615 63.673 63.100 -0.071 0.000 0.758 147 P CB 0.288 31.942 31.700 -0.076 0.000 0.773 148 K N 2.754 123.111 120.400 -0.072 0.000 2.402 148 K HA 0.269 4.589 4.320 0.001 0.000 0.285 148 K C 1.386 177.936 176.600 -0.084 0.000 1.054 148 K CA 0.325 56.563 56.287 -0.082 0.000 1.001 148 K CB -0.483 31.974 32.500 -0.072 0.000 0.946 148 K HN 0.789 nan 8.250 nan 0.000 0.473 149 G N 2.373 111.110 108.800 -0.105 0.000 2.245 149 G HA2 -0.305 3.655 3.960 0.001 0.000 0.264 149 G HA3 -0.305 3.655 3.960 0.001 0.000 0.264 149 G C 0.509 175.326 174.900 -0.140 0.000 0.985 149 G CA 0.247 45.285 45.100 -0.103 0.000 0.625 149 G HN 0.863 nan 8.290 nan 0.000 0.536 150 G N -1.383 107.318 108.800 -0.166 0.000 3.234 150 G HA2 0.704 4.664 3.960 0.001 0.000 0.159 150 G HA3 0.704 4.664 3.960 0.001 0.000 0.159 150 G C -0.938 173.693 174.900 -0.449 0.000 1.175 150 G CA -0.714 44.269 45.100 -0.195 0.000 0.900 150 G HN 0.462 nan 8.290 nan 0.000 0.621 151 Y N 0.233 120.511 120.300 -0.037 0.000 2.562 151 Y HA 0.496 5.047 4.550 0.000 0.000 0.345 151 Y C -1.897 173.827 175.900 -0.293 0.000 1.045 151 Y CA -1.552 56.429 58.100 -0.199 0.000 1.028 151 Y CB 2.155 40.613 38.460 -0.003 0.000 1.297 151 Y HN 0.351 nan 8.280 nan 0.000 0.463 152 P HA 0.237 nan 4.420 nan 0.000 0.282 152 P C -0.436 176.898 177.300 0.056 0.000 1.286 152 P CA -0.332 62.613 63.100 -0.259 0.000 0.777 152 P CB 0.459 31.799 31.700 -0.600 0.000 1.184 153 A N 0.363 123.287 122.820 0.173 0.000 2.409 153 A HA 0.343 4.664 4.320 0.001 0.000 0.246 153 A C -1.990 175.754 177.584 0.267 0.000 1.099 153 A CA -0.687 51.455 52.037 0.175 0.000 0.789 153 A CB -1.887 17.182 19.000 0.115 0.000 1.053 153 A HN 0.426 nan 8.150 nan 0.000 0.503 154 P HA 0.194 nan 4.420 nan 0.000 0.274 154 P C -0.463 176.923 177.300 0.143 0.000 1.246 154 P CA -0.306 62.791 63.100 -0.004 0.000 0.795 154 P CB 0.344 31.975 31.700 -0.114 0.000 1.006 155 Q N -0.029 119.817 119.800 0.077 0.000 2.474 155 Q HA 0.327 4.668 4.340 0.001 0.000 0.256 155 Q C 1.066 177.109 176.000 0.072 0.000 1.048 155 Q CA 1.267 57.224 55.803 0.256 0.000 0.922 155 Q CB -0.006 28.818 28.738 0.143 0.000 1.288 155 Q HN 0.821 nan 8.270 nan 0.000 0.484 156 G N 1.123 109.960 108.800 0.061 0.000 3.898 156 G HA2 -0.155 3.805 3.960 0.001 0.000 0.196 156 G HA3 -0.155 3.805 3.960 0.001 0.000 0.196 156 G C -1.693 173.138 174.900 -0.117 0.000 1.322 156 G CA 0.039 45.111 45.100 -0.047 0.000 0.942 156 G HN 0.635 nan 8.290 nan 0.000 0.400 157 P HA 0.278 nan 4.420 nan 0.000 0.255 157 P C 0.528 177.604 177.300 -0.372 0.000 1.248 157 P CA 0.550 63.422 63.100 -0.379 0.000 0.807 157 P CB -0.056 31.339 31.700 -0.508 0.000 1.150 158 Y N -1.383 118.932 120.300 0.026 0.000 2.479 158 Y HA 0.099 4.649 4.550 0.001 0.000 0.283 158 Y C 1.360 177.229 175.900 -0.053 0.000 1.109 158 Y CA -0.673 57.416 58.100 -0.019 0.000 1.239 158 Y CB -1.184 37.290 38.460 0.024 0.000 1.108 158 Y HN -0.161 nan 8.280 nan 0.000 0.548 159 Y N 1.029 121.350 120.300 0.035 0.000 2.745 159 Y HA 0.082 4.632 4.550 0.001 0.000 0.335 159 Y C 0.791 176.656 175.900 -0.059 0.000 1.212 159 Y CA -0.684 57.396 58.100 -0.033 0.000 1.535 159 Y CB -0.096 38.355 38.460 -0.014 0.000 1.220 159 Y HN 0.349 nan 8.280 nan 0.000 0.531 160 C N 4.383 123.328 119.300 -0.591 0.000 4.274 160 C HA -0.199 4.262 4.460 0.001 0.000 0.297 160 C C 1.312 176.170 174.990 -0.219 0.000 1.446 160 C CA 0.491 59.227 59.018 -0.470 0.000 2.016 160 C CB -2.405 24.960 27.740 -0.624 0.000 1.273 160 C HN 1.289 nan 8.230 nan 0.000 0.782 161 G N -0.453 108.244 108.800 -0.172 0.000 2.636 161 G HA2 0.463 4.423 3.960 0.001 0.000 0.246 161 G HA3 0.463 4.423 3.960 0.001 0.000 0.246 161 G C -0.455 174.405 174.900 -0.067 0.000 1.216 161 G CA 0.625 45.665 45.100 -0.099 0.000 0.854 161 G HN 1.625 nan 8.290 nan 0.000 0.572 162 V N 0.100 119.985 119.914 -0.049 0.000 2.817 162 V HA 0.859 4.980 4.120 0.001 0.000 0.303 162 V C -0.092 175.985 176.094 -0.029 0.000 1.151 162 V CA 0.884 63.170 62.300 -0.022 0.000 0.929 162 V CB 1.341 33.160 31.823 -0.008 0.000 1.030 162 V HN 2.538 nan 8.190 nan 0.000 0.427 163 G N 3.827 112.615 108.800 -0.021 0.000 2.465 163 G HA2 0.505 4.465 3.960 0.001 0.000 0.681 163 G HA3 0.505 4.465 3.960 0.001 0.000 0.681 163 G C 0.455 175.331 174.900 -0.040 0.000 1.340 163 G CA 0.004 45.088 45.100 -0.027 0.000 0.884 163 G HN 2.104 nan 8.290 nan 0.000 0.650 164 A N 0.078 122.880 122.820 -0.030 0.000 1.903 164 A HA 0.178 4.498 4.320 0.001 0.000 0.219 164 A C 2.642 180.173 177.584 -0.087 0.000 1.191 164 A CA 2.992 55.008 52.037 -0.035 0.000 0.638 164 A CB -0.745 18.250 19.000 -0.008 0.000 0.823 164 A HN 2.335 nan 8.150 nan 0.000 0.451 165 G N -1.646 107.110 108.800 -0.073 0.000 2.880 165 G HA2 0.065 4.025 3.960 0.001 0.000 0.209 165 G HA3 0.065 4.025 3.960 0.001 0.000 0.209 165 G C 1.265 176.082 174.900 -0.139 0.000 1.157 165 G CA 0.356 45.403 45.100 -0.088 0.000 0.779 165 G HN 0.432 nan 8.290 nan 0.000 0.539 166 K N -0.142 120.184 120.400 -0.123 0.000 2.426 166 K HA 0.268 4.589 4.320 0.001 0.000 0.193 166 K C -0.199 176.379 176.600 -0.037 0.000 1.028 166 K CA 0.122 56.389 56.287 -0.033 0.000 1.047 166 K CB 1.043 33.496 32.500 -0.079 0.000 0.821 166 K HN 0.207 nan 8.250 nan 0.000 0.513 167 V N 0.517 120.260 119.914 -0.285 0.000 3.048 167 V HA 0.328 4.448 4.120 0.001 0.000 0.303 167 V C -2.013 173.898 176.094 -0.305 0.000 1.214 167 V CA -0.987 61.191 62.300 -0.203 0.000 0.984 167 V CB 2.074 33.880 31.823 -0.029 0.000 1.054 167 V HN 0.050 nan 8.190 nan 0.000 0.430 168 Y N 2.940 123.434 120.300 0.324 0.000 2.361 168 Y HA 0.665 5.215 4.550 0.001 0.000 0.337 168 Y C 0.587 176.754 175.900 0.446 0.000 0.965 168 Y CA -0.062 58.270 58.100 0.385 0.000 1.091 168 Y CB 2.032 40.710 38.460 0.363 0.000 1.182 168 Y HN 1.077 nan 8.280 nan 0.000 0.450 169 A N 2.115 125.174 122.820 0.398 0.000 2.925 169 A HA -0.278 4.042 4.320 0.001 0.000 0.265 169 A C 1.919 179.416 177.584 -0.146 0.000 1.419 169 A CA 1.120 53.198 52.037 0.068 0.000 0.807 169 A CB -1.853 17.020 19.000 -0.212 0.000 1.043 169 A HN 0.944 nan 8.150 nan 0.000 0.600 170 R N 0.387 120.894 120.500 0.012 0.000 2.117 170 R HA -0.258 4.082 4.340 0.001 0.000 0.243 170 R C 1.900 178.044 176.300 -0.260 0.000 1.143 170 R CA 2.338 58.341 56.100 -0.160 0.000 0.968 170 R CB -0.372 29.989 30.300 0.101 0.000 0.863 170 R HN 0.846 nan 8.270 nan 0.000 0.444 171 D N 0.252 120.558 120.400 -0.157 0.000 2.144 171 D HA -0.260 4.380 4.640 0.001 0.000 0.199 171 D C 1.916 178.006 176.300 -0.350 0.000 0.984 171 D CA 1.021 54.949 54.000 -0.120 0.000 0.834 171 D CB -0.570 40.280 40.800 0.083 0.000 0.955 171 D HN 0.236 nan 8.370 nan 0.000 0.465 172 M N 0.103 119.222 119.600 -0.802 0.000 2.099 172 M HA -0.095 4.385 4.480 0.001 0.000 0.262 172 M C 1.934 177.855 176.300 -0.631 0.000 1.067 172 M CA 0.828 55.379 55.300 -1.249 0.000 1.124 172 M CB -0.322 31.360 32.600 -1.530 0.000 1.353 172 M HN -0.070 nan 8.290 nan 0.000 0.410 173 I N 1.386 121.573 120.570 -0.638 0.000 2.208 173 I HA -0.274 3.897 4.170 0.001 0.000 0.245 173 I C 2.409 178.366 176.117 -0.267 0.000 1.097 173 I CA 1.427 62.380 61.300 -0.578 0.000 1.363 173 I CB -0.809 36.475 38.000 -1.192 0.000 1.051 173 I HN 0.313 nan 8.210 nan 0.000 0.413 174 E N 0.233 120.300 120.200 -0.222 0.000 2.077 174 E HA -0.167 4.183 4.350 0.001 0.000 0.193 174 E C 2.352 178.926 176.600 -0.044 0.000 0.989 174 E CA 1.361 57.727 56.400 -0.056 0.000 0.800 174 E CB -0.416 29.250 29.700 -0.056 0.000 0.746 174 E HN 0.491 nan 8.360 nan 0.000 0.452 175 A N 1.518 124.290 122.820 -0.080 0.000 1.908 175 A HA -0.247 4.074 4.320 0.001 0.000 0.218 175 A C 2.143 179.682 177.584 -0.075 0.000 1.181 175 A CA 1.883 53.890 52.037 -0.050 0.000 0.627 175 A CB -0.910 18.119 19.000 0.047 0.000 0.818 175 A HN 0.395 nan 8.150 nan 0.000 0.445 176 H N -2.253 116.718 119.070 -0.166 0.000 2.293 176 H HA -0.206 4.351 4.556 0.001 0.000 0.300 176 H C 1.993 177.245 175.328 -0.128 0.000 1.082 176 H CA 2.047 57.983 56.048 -0.186 0.000 1.308 176 H CB -0.523 29.078 29.762 -0.269 0.000 1.375 176 H HN 0.658 nan 8.280 nan 0.000 0.495 177 Y N 1.228 121.364 120.300 -0.274 0.000 2.040 177 Y HA -0.366 4.184 4.550 0.001 0.000 0.275 177 Y C 2.956 178.696 175.900 -0.266 0.000 1.171 177 Y CA 1.518 59.461 58.100 -0.262 0.000 1.123 177 Y CB -0.027 38.364 38.460 -0.116 0.000 0.963 177 Y HN 0.201 nan 8.280 nan 0.000 0.493 178 R N 0.302 120.738 120.500 -0.107 0.000 2.094 178 R HA -0.234 4.107 4.340 0.001 0.000 0.239 178 R C 2.486 178.639 176.300 -0.244 0.000 1.137 178 R CA 1.620 57.601 56.100 -0.199 0.000 0.943 178 R CB -1.137 29.049 30.300 -0.189 0.000 0.850 178 R HN 0.507 nan 8.270 nan 0.000 0.433 179 A N -0.083 122.511 122.820 -0.377 0.000 1.873 179 A HA -0.254 4.067 4.320 0.001 0.000 0.218 179 A C 2.469 179.740 177.584 -0.522 0.000 1.193 179 A CA 1.921 53.577 52.037 -0.635 0.000 0.629 179 A CB -1.214 17.258 19.000 -0.879 0.000 0.826 179 A HN 0.513 nan 8.150 nan 0.000 0.447 180 C N -0.902 118.166 119.300 -0.385 0.000 2.432 180 C HA -0.071 4.389 4.460 0.001 0.000 0.277 180 C C 2.678 177.636 174.990 -0.053 0.000 1.249 180 C CA 1.062 59.990 59.018 -0.149 0.000 1.725 180 C CB -1.592 26.008 27.740 -0.234 0.000 2.028 180 C HN 0.631 nan 8.230 nan 0.000 0.477 181 L N -0.644 120.547 121.223 -0.052 0.000 2.046 181 L HA -0.203 4.138 4.340 0.001 0.000 0.208 181 L C 2.505 179.363 176.870 -0.021 0.000 1.077 181 L CA 1.913 56.736 54.840 -0.029 0.000 0.747 181 L CB -0.846 41.167 42.059 -0.076 0.000 0.896 181 L HN 0.408 nan 8.230 nan 0.000 0.432 182 Y N 0.772 120.967 120.300 -0.174 0.000 2.165 182 Y HA -0.276 4.274 4.550 0.001 0.000 0.286 182 Y C 2.403 178.245 175.900 -0.097 0.000 1.155 182 Y CA 1.447 59.452 58.100 -0.159 0.000 1.164 182 Y CB -0.130 38.186 38.460 -0.240 0.000 0.978 182 Y HN 0.109 nan 8.280 nan 0.000 0.513 183 A N -0.277 122.588 122.820 0.075 0.000 2.209 183 A HA 0.204 4.524 4.320 0.001 0.000 0.212 183 A C 1.932 179.590 177.584 0.122 0.000 1.158 183 A CA 1.021 53.147 52.037 0.149 0.000 0.742 183 A CB -1.438 17.754 19.000 0.320 0.000 0.790 183 A HN 1.018 nan 8.150 nan 0.000 0.472 184 G N -1.247 107.572 108.800 0.032 0.000 2.143 184 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 184 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 184 G C 0.152 175.092 174.900 0.066 0.000 0.991 184 G CA 0.308 45.427 45.100 0.032 0.000 0.689 184 G HN 0.448 nan 8.290 nan 0.000 0.522 185 L N -0.389 120.863 121.223 0.049 0.000 2.483 185 L HA 0.281 4.621 4.340 0.001 0.000 0.275 185 L C 1.206 178.090 176.870 0.024 0.000 1.220 185 L CA -0.149 54.702 54.840 0.019 0.000 0.833 185 L CB 0.458 42.500 42.059 -0.028 0.000 1.102 185 L HN 0.085 nan 8.230 nan 0.000 0.490 186 E N 2.435 122.645 120.200 0.017 0.000 2.346 186 E HA 0.151 4.502 4.350 0.001 0.000 0.317 186 E C -0.284 176.332 176.600 0.027 0.000 1.404 186 E CA 0.036 56.438 56.400 0.004 0.000 1.534 186 E CB -0.331 29.349 29.700 -0.033 0.000 1.309 186 E HN 0.318 nan 8.360 nan 0.000 0.499 187 I N 1.346 121.950 120.570 0.056 0.000 2.363 187 I HA 0.012 4.182 4.170 0.001 0.000 0.292 187 I C 1.174 177.348 176.117 0.095 0.000 1.075 187 I CA 0.231 61.581 61.300 0.083 0.000 1.333 187 I CB 0.632 38.673 38.000 0.068 0.000 1.415 187 I HN 0.292 nan 8.210 nan 0.000 0.502 188 S N 5.359 121.093 115.700 0.057 0.000 2.470 188 S HA 0.345 4.815 4.470 0.001 0.000 0.225 188 S C 0.720 175.356 174.600 0.059 0.000 1.006 188 S CA 0.402 58.633 58.200 0.051 0.000 0.934 188 S CB 0.044 63.253 63.200 0.014 0.000 0.778 188 S HN 0.903 nan 8.310 nan 0.000 0.517 189 G N -0.235 108.553 108.800 -0.020 0.000 2.328 189 G HA2 0.508 4.468 3.960 0.001 0.000 0.295 189 G HA3 0.508 4.468 3.960 0.001 0.000 0.295 189 G C -2.052 172.734 174.900 -0.189 0.000 1.413 189 G CA -0.570 44.485 45.100 -0.076 0.000 0.817 189 G HN 0.420 nan 8.290 nan 0.000 0.546 190 I N 0.696 121.177 120.570 -0.148 0.000 2.994 190 I HA 0.691 4.862 4.170 0.001 0.000 0.306 190 I C -1.411 174.755 176.117 0.081 0.000 1.195 190 I CA -0.979 60.293 61.300 -0.045 0.000 1.001 190 I CB 2.481 40.359 38.000 -0.203 0.000 1.244 190 I HN 0.921 nan 8.210 nan 0.000 0.437 191 N N 4.827 123.626 118.700 0.165 0.000 2.636 191 N HA 0.460 5.200 4.740 0.001 0.000 0.261 191 N C -1.754 173.805 175.510 0.083 0.000 1.195 191 N CA -0.700 52.409 53.050 0.098 0.000 0.902 191 N CB 1.910 40.370 38.487 -0.045 0.000 1.627 191 N HN 0.608 nan 8.380 nan 0.000 0.491 192 A N 1.341 124.042 122.820 -0.198 0.000 2.409 192 A HA 0.338 4.658 4.320 0.001 0.000 0.262 192 A C 0.395 177.715 177.584 -0.440 0.000 1.113 192 A CA -0.213 51.382 52.037 -0.736 0.000 0.790 192 A CB 0.353 18.764 19.000 -0.982 0.000 1.046 192 A HN 0.684 nan 8.150 nan 0.000 0.496 193 E N 1.168 121.133 120.200 -0.391 0.000 2.602 193 E HA 0.257 4.607 4.350 0.001 0.000 0.255 193 E C 1.465 178.090 176.600 0.041 0.000 1.268 193 E CA -0.496 55.849 56.400 -0.092 0.000 1.007 193 E CB 0.875 30.518 29.700 -0.096 0.000 1.208 193 E HN 0.303 nan 8.360 nan 0.000 0.584 194 V N 0.560 120.567 119.914 0.155 0.000 2.323 194 V HA -0.116 4.004 4.120 0.001 0.000 0.244 194 V C 1.597 177.834 176.094 0.238 0.000 1.041 194 V CA 1.193 63.619 62.300 0.210 0.000 1.025 194 V CB -0.219 31.680 31.823 0.127 0.000 0.656 194 V HN 0.559 nan 8.190 nan 0.000 0.451 195 M N 2.112 121.822 119.600 0.183 0.000 2.219 195 M HA 0.239 4.719 4.480 0.001 0.000 0.353 195 M C -2.449 173.872 176.300 0.035 0.000 1.304 195 M CA -1.557 53.882 55.300 0.233 0.000 1.115 195 M CB 1.144 33.898 32.600 0.256 0.000 1.664 195 M HN -0.008 nan 8.290 nan 0.000 0.459 196 P HA 0.011 nan 4.420 nan 0.000 0.265 196 P C -0.336 177.032 177.300 0.113 0.000 1.193 196 P CA 0.568 63.516 63.100 -0.255 0.000 0.765 196 P CB 0.441 31.729 31.700 -0.686 0.000 0.823 197 S N -0.261 115.544 115.700 0.176 0.000 3.561 197 S HA -0.276 4.195 4.470 0.001 0.000 0.318 197 S C 0.038 174.597 174.600 -0.068 0.000 1.181 197 S CA 0.757 59.035 58.200 0.130 0.000 0.916 197 S CB -2.617 60.602 63.200 0.031 0.000 0.966 197 S HN 0.772 nan 8.310 nan 0.000 0.550 198 Q N -0.308 119.356 119.800 -0.228 0.000 2.333 198 Q HA 0.669 5.009 4.340 0.001 0.000 0.267 198 Q C -1.213 174.485 176.000 -0.503 0.000 1.012 198 Q CA -0.804 54.834 55.803 -0.273 0.000 0.824 198 Q CB 1.018 29.659 28.738 -0.161 0.000 1.290 198 Q HN 0.484 nan 8.270 nan 0.000 0.449 199 W N 1.317 122.239 121.300 -0.630 0.000 2.967 199 W HA 0.526 5.186 4.660 0.000 0.000 0.342 199 W C -0.557 175.601 176.519 -0.602 0.000 1.162 199 W CA -0.542 56.430 57.345 -0.621 0.000 1.085 199 W CB 1.596 30.631 29.460 -0.708 0.000 1.460 199 W HN 0.551 nan 8.180 nan 0.000 0.584 200 E N 1.069 121.312 120.200 0.072 0.000 2.340 200 E HA 0.537 4.887 4.350 0.001 0.000 0.273 200 E C -1.787 175.010 176.600 0.328 0.000 0.891 200 E CA -0.806 55.665 56.400 0.118 0.000 0.757 200 E CB 1.946 31.642 29.700 -0.006 0.000 1.231 200 E HN 0.287 nan 8.360 nan 0.000 0.439 201 F N 0.441 120.522 119.950 0.218 0.000 2.576 201 F HA 0.583 5.110 4.527 0.000 0.000 0.313 201 F C -1.237 174.580 175.800 0.028 0.000 1.078 201 F CA -0.884 57.164 58.000 0.080 0.000 0.921 201 F CB 1.316 40.374 39.000 0.097 0.000 1.232 201 F HN 0.206 nan 8.300 nan 0.000 0.459 202 Q N 2.179 122.025 119.800 0.076 0.000 2.312 202 Q HA 0.733 5.074 4.340 0.001 0.000 0.263 202 Q C -1.343 174.706 176.000 0.081 0.000 0.995 202 Q CA -1.013 54.780 55.803 -0.017 0.000 0.853 202 Q CB 2.754 31.477 28.738 -0.025 0.000 1.300 202 Q HN 0.658 nan 8.270 nan 0.000 0.448 203 V N 1.563 121.500 119.914 0.037 0.000 2.444 203 V HA 0.976 5.096 4.120 0.001 0.000 0.294 203 V C 0.130 176.219 176.094 -0.009 0.000 1.022 203 V CA -0.241 62.093 62.300 0.057 0.000 0.850 203 V CB 1.334 33.215 31.823 0.098 0.000 0.992 203 V HN 0.892 nan 8.190 nan 0.000 0.426 204 G N 5.733 114.516 108.800 -0.028 0.000 2.339 204 G HA2 0.471 4.431 3.960 0.001 0.000 0.302 204 G HA3 0.471 4.431 3.960 0.001 0.000 0.302 204 G C -3.602 171.231 174.900 -0.110 0.000 1.425 204 G CA -0.741 44.315 45.100 -0.074 0.000 0.899 204 G HN 0.511 nan 8.290 nan 0.000 0.619 205 P HA 0.660 nan 4.420 nan 0.000 0.288 205 P C -0.555 176.542 177.300 -0.338 0.000 1.267 205 P CA -0.506 62.439 63.100 -0.257 0.000 0.815 205 P CB 1.402 32.865 31.700 -0.395 0.000 0.989 206 C N 0.888 120.053 119.300 -0.225 0.000 2.667 206 C HA 0.629 5.090 4.460 0.001 0.000 0.323 206 C C -0.024 174.866 174.990 -0.167 0.000 1.214 206 C CA -0.211 58.694 59.018 -0.189 0.000 1.721 206 C CB 1.804 29.514 27.740 -0.050 0.000 2.275 206 C HN 0.506 nan 8.230 nan 0.000 0.491 207 T N 1.688 116.158 114.554 -0.140 0.000 2.749 207 T HA 0.562 4.913 4.350 0.001 0.000 0.287 207 T C 0.925 175.578 174.700 -0.079 0.000 0.970 207 T CA 0.795 62.873 62.100 -0.037 0.000 0.980 207 T CB 1.095 69.979 68.868 0.027 0.000 0.924 207 T HN 1.403 nan 8.240 nan 0.000 0.456 208 G N 3.621 112.321 108.800 -0.168 0.000 2.672 208 G HA2 -0.314 3.646 3.960 0.001 0.000 0.332 208 G HA3 -0.314 3.646 3.960 0.001 0.000 0.332 208 G C 1.043 175.376 174.900 -0.945 0.000 1.213 208 G CA 0.415 44.953 45.100 -0.937 0.000 0.980 208 G HN 0.604 nan 8.290 nan 0.000 0.548 209 I N 2.288 122.537 120.570 -0.534 0.000 2.493 209 I HA -0.049 4.121 4.170 0.001 0.000 0.254 209 I C 2.394 178.566 176.117 0.092 0.000 1.160 209 I CA 2.108 63.393 61.300 -0.024 0.000 1.445 209 I CB -1.246 36.864 38.000 0.182 0.000 1.086 209 I HN 0.386 nan 8.210 nan 0.000 0.433 210 D N 0.181 120.593 120.400 0.021 0.000 2.133 210 D HA -0.260 4.381 4.640 0.001 0.000 0.195 210 D C 2.046 178.381 176.300 0.058 0.000 0.997 210 D CA 1.176 55.213 54.000 0.062 0.000 0.840 210 D CB -0.155 40.655 40.800 0.017 0.000 0.947 210 D HN 0.165 nan 8.370 nan 0.000 0.452 211 M N 0.797 120.411 119.600 0.023 0.000 2.082 211 M HA -0.110 4.370 4.480 0.001 0.000 0.258 211 M C 2.074 178.334 176.300 -0.067 0.000 1.071 211 M CA 2.199 57.495 55.300 -0.006 0.000 1.103 211 M CB -1.041 31.565 32.600 0.010 0.000 1.307 211 M HN 0.036 nan 8.290 nan 0.000 0.409 212 G N -0.628 108.135 108.800 -0.062 0.000 2.459 212 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 212 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 212 G C 1.242 176.094 174.900 -0.081 0.000 1.183 212 G CA 1.313 46.244 45.100 -0.281 0.000 0.776 212 G HN 0.507 nan 8.290 nan 0.000 0.552 213 D N 0.353 120.890 120.400 0.229 0.000 2.104 213 D HA -0.098 4.542 4.640 0.001 0.000 0.194 213 D C 2.726 179.139 176.300 0.188 0.000 0.994 213 D CA 1.084 55.272 54.000 0.313 0.000 0.830 213 D CB -0.325 40.669 40.800 0.324 0.000 0.959 213 D HN 0.419 nan 8.370 nan 0.000 0.452 214 Q N -0.417 119.444 119.800 0.102 0.000 2.079 214 Q HA -0.091 4.250 4.340 0.001 0.000 0.200 214 Q C 2.261 178.241 176.000 -0.034 0.000 0.974 214 Q CA 0.462 56.272 55.803 0.012 0.000 0.840 214 Q CB -0.184 28.568 28.738 0.023 0.000 0.898 214 Q HN 0.194 nan 8.270 nan 0.000 0.430 215 L N -0.104 121.081 121.223 -0.064 0.000 2.046 215 L HA -0.143 4.197 4.340 0.001 0.000 0.208 215 L C 1.758 178.544 176.870 -0.141 0.000 1.077 215 L CA 1.806 56.578 54.840 -0.112 0.000 0.747 215 L CB -0.751 41.132 42.059 -0.293 0.000 0.896 215 L HN 0.257 nan 8.230 nan 0.000 0.432 216 W N -1.206 120.011 121.300 -0.138 0.000 2.338 216 W HA -0.270 4.391 4.660 0.000 0.000 0.304 216 W C 2.543 178.990 176.519 -0.119 0.000 1.212 216 W CA 0.866 58.133 57.345 -0.130 0.000 1.264 216 W CB -0.230 29.154 29.460 -0.126 0.000 1.142 216 W HN 0.109 nan 8.180 nan 0.000 0.512 217 M N -0.186 119.430 119.600 0.026 0.000 2.117 217 M HA -0.144 4.337 4.480 0.001 0.000 0.262 217 M C 2.298 178.334 176.300 -0.440 0.000 1.065 217 M CA 1.897 57.013 55.300 -0.308 0.000 1.114 217 M CB -1.792 30.439 32.600 -0.615 0.000 1.361 217 M HN 0.098 nan 8.290 nan 0.000 0.408 218 A N 0.180 122.873 122.820 -0.211 0.000 1.917 218 A HA -0.217 4.103 4.320 0.001 0.000 0.219 218 A C 2.279 179.925 177.584 0.104 0.000 1.182 218 A CA 1.867 53.875 52.037 -0.048 0.000 0.633 218 A CB -0.665 18.363 19.000 0.048 0.000 0.819 218 A HN 0.480 nan 8.150 nan 0.000 0.448 219 R N -2.238 118.343 120.500 0.135 0.000 2.073 219 R HA -0.156 4.185 4.340 0.001 0.000 0.234 219 R C 2.202 178.670 176.300 0.281 0.000 1.134 219 R CA 1.709 57.932 56.100 0.205 0.000 0.952 219 R CB -0.607 29.758 30.300 0.108 0.000 0.850 219 R HN 0.741 nan 8.270 nan 0.000 0.433 220 Y N 0.667 121.037 120.300 0.116 0.000 2.114 220 Y HA -0.303 4.248 4.550 0.001 0.000 0.282 220 Y C 1.829 177.877 175.900 0.246 0.000 1.165 220 Y CA 1.579 59.740 58.100 0.103 0.000 1.148 220 Y CB -0.216 38.208 38.460 -0.061 0.000 0.972 220 Y HN -0.092 nan 8.280 nan 0.000 0.504 221 F N -0.386 119.632 119.950 0.113 0.000 2.126 221 F HA -0.214 4.313 4.527 0.001 0.000 0.299 221 F C 2.197 178.082 175.800 0.141 0.000 1.096 221 F CA 1.028 59.122 58.000 0.156 0.000 1.255 221 F CB -1.442 37.637 39.000 0.132 0.000 0.997 221 F HN 0.225 nan 8.300 nan 0.000 0.479 222 L N -0.166 121.172 121.223 0.192 0.000 1.961 222 L HA -0.222 4.118 4.340 0.001 0.000 0.210 222 L C 2.687 179.430 176.870 -0.211 0.000 1.072 222 L CA 2.011 56.685 54.840 -0.277 0.000 0.749 222 L CB -1.304 40.325 42.059 -0.716 0.000 0.889 222 L HN 0.129 nan 8.230 nan 0.000 0.432 223 H N -0.586 118.413 119.070 -0.120 0.000 2.289 223 H HA -0.244 4.312 4.556 0.001 0.000 0.294 223 H C 2.419 177.630 175.328 -0.194 0.000 1.095 223 H CA 2.228 58.201 56.048 -0.125 0.000 1.256 223 H CB -0.131 29.584 29.762 -0.079 0.000 1.359 223 H HN 0.182 nan 8.280 nan 0.000 0.487 224 R N 1.070 121.461 120.500 -0.182 0.000 2.075 224 R HA -0.073 4.268 4.340 0.001 0.000 0.232 224 R C 2.470 178.551 176.300 -0.364 0.000 1.126 224 R CA 1.256 57.089 56.100 -0.446 0.000 0.963 224 R CB -1.053 28.677 30.300 -0.949 0.000 0.858 224 R HN 0.186 nan 8.270 nan 0.000 0.435 225 V N 0.394 120.259 119.914 -0.080 0.000 2.453 225 V HA -0.037 4.083 4.120 0.001 0.000 0.247 225 V C 1.981 178.166 176.094 0.151 0.000 1.048 225 V CA 1.862 64.266 62.300 0.173 0.000 1.049 225 V CB -0.445 31.588 31.823 0.350 0.000 0.672 225 V HN 0.478 nan 8.190 nan 0.000 0.457 226 A N -0.852 121.978 122.820 0.017 0.000 2.019 226 A HA -0.220 4.100 4.320 0.001 0.000 0.219 226 A C 1.980 179.613 177.584 0.083 0.000 1.164 226 A CA 1.694 53.740 52.037 0.014 0.000 0.644 226 A CB -0.525 18.394 19.000 -0.136 0.000 0.805 226 A HN 0.689 nan 8.150 nan 0.000 0.449 227 E N -0.017 120.185 120.200 0.004 0.000 2.114 227 E HA -0.252 4.099 4.350 0.001 0.000 0.199 227 E C 1.727 178.324 176.600 -0.005 0.000 1.008 227 E CA 1.615 57.999 56.400 -0.027 0.000 0.810 227 E CB -0.236 29.404 29.700 -0.099 0.000 0.739 227 E HN 0.756 nan 8.360 nan 0.000 0.456 228 E N -0.663 119.545 120.200 0.012 0.000 2.401 228 E HA -0.133 4.217 4.350 0.001 0.000 0.199 228 E C 0.858 177.309 176.600 -0.249 0.000 1.023 228 E CA 0.572 56.906 56.400 -0.110 0.000 0.859 228 E CB 0.025 29.639 29.700 -0.144 0.000 0.780 228 E HN 0.298 nan 8.360 nan 0.000 0.523 229 F N -0.732 119.178 119.950 -0.066 0.000 2.683 229 F HA 0.291 4.818 4.527 0.000 0.000 0.306 229 F C 1.344 177.123 175.800 -0.034 0.000 1.102 229 F CA -0.097 57.871 58.000 -0.053 0.000 1.244 229 F CB 1.211 40.150 39.000 -0.101 0.000 1.029 229 F HN -0.048 nan 8.300 nan 0.000 0.545 230 G N 1.983 110.842 108.800 0.098 0.000 2.283 230 G HA2 -0.323 3.637 3.960 0.001 0.000 0.280 230 G HA3 -0.323 3.637 3.960 0.001 0.000 0.280 230 G C 0.015 174.959 174.900 0.072 0.000 1.029 230 G CA 0.093 45.228 45.100 0.060 0.000 0.840 230 G HN 0.394 nan 8.290 nan 0.000 0.505 231 I N -0.072 120.516 120.570 0.030 0.000 2.377 231 I HA 0.332 4.502 4.170 0.001 0.000 0.293 231 I C 0.562 176.663 176.117 -0.026 0.000 0.987 231 I CA -0.724 60.546 61.300 -0.050 0.000 1.185 231 I CB 1.468 39.307 38.000 -0.268 0.000 1.341 231 I HN -0.067 nan 8.210 nan 0.000 0.455 232 K N 6.264 126.678 120.400 0.024 0.000 2.172 232 K HA 0.567 4.887 4.320 0.001 0.000 0.276 232 K C -0.811 175.800 176.600 0.018 0.000 1.013 232 K CA -0.546 55.760 56.287 0.031 0.000 0.913 232 K CB 1.731 34.255 32.500 0.040 0.000 1.055 232 K HN 0.432 nan 8.250 nan 0.000 0.461 233 I N 1.337 121.875 120.570 -0.053 0.000 2.377 233 I HA 0.070 4.240 4.170 0.001 0.000 0.293 233 I C -0.037 175.973 176.117 -0.178 0.000 0.987 233 I CA -0.126 61.059 61.300 -0.192 0.000 1.185 233 I CB 1.864 39.546 38.000 -0.530 0.000 1.341 233 I HN 0.439 nan 8.210 nan 0.000 0.455 234 S N 5.646 121.255 115.700 -0.152 0.000 2.474 234 S HA 0.455 4.925 4.470 0.001 0.000 0.321 234 S C 0.076 174.585 174.600 -0.151 0.000 1.080 234 S CA -0.457 57.687 58.200 -0.094 0.000 1.106 234 S CB 0.323 63.505 63.200 -0.030 0.000 0.984 234 S HN 0.438 nan 8.310 nan 0.000 0.464 235 F N 2.977 122.989 119.950 0.104 0.000 2.660 235 F HA 0.252 4.780 4.527 0.001 0.000 0.302 235 F C 1.435 177.289 175.800 0.090 0.000 1.103 235 F CA -0.390 57.664 58.000 0.089 0.000 1.340 235 F CB -0.081 38.946 39.000 0.045 0.000 1.048 235 F HN 0.639 nan 8.300 nan 0.000 0.551 236 H N 2.855 122.010 119.070 0.142 0.000 2.928 236 H HA 0.013 4.569 4.556 0.001 0.000 0.338 236 H C -1.722 173.668 175.328 0.103 0.000 1.047 236 H CA -1.026 55.082 56.048 0.101 0.000 1.435 236 H CB 1.470 31.258 29.762 0.043 0.000 1.428 236 H HN -0.010 nan 8.280 nan 0.000 0.590 237 P HA -0.049 nan 4.420 nan 0.000 0.223 237 P C -0.217 177.195 177.300 0.187 0.000 1.151 237 P CA 1.281 64.396 63.100 0.025 0.000 0.787 237 P CB 0.387 32.041 31.700 -0.077 0.000 0.788 238 K N -1.070 119.603 120.400 0.455 0.000 2.865 238 K HA 0.264 4.584 4.320 0.001 0.000 0.215 238 K C -2.409 174.384 176.600 0.321 0.000 1.120 238 K CA -1.904 54.602 56.287 0.364 0.000 1.037 238 K CB 0.316 32.989 32.500 0.288 0.000 1.233 238 K HN -0.193 nan 8.250 nan 0.000 0.577 239 P HA -0.075 nan 4.420 nan 0.000 0.219 239 P C -0.401 176.909 177.300 0.016 0.000 1.150 239 P CA 0.608 63.745 63.100 0.062 0.000 0.814 239 P CB 0.476 32.270 31.700 0.157 0.000 0.787 240 L N -0.127 121.138 121.223 0.069 0.000 2.381 240 L HA 0.309 4.650 4.340 0.001 0.000 0.274 240 L C 0.117 177.127 176.870 0.234 0.000 0.988 240 L CA -0.992 53.907 54.840 0.098 0.000 0.824 240 L CB 2.167 44.213 42.059 -0.022 0.000 1.263 240 L HN -0.142 nan 8.230 nan 0.000 0.410 241 K N 2.542 123.070 120.400 0.213 0.000 2.355 241 K HA 0.588 4.908 4.320 0.001 0.000 0.270 241 K C 0.447 177.216 176.600 0.282 0.000 1.003 241 K CA 0.177 56.590 56.287 0.211 0.000 0.957 241 K CB 1.069 33.663 32.500 0.156 0.000 0.939 241 K HN 0.830 nan 8.250 nan 0.000 0.482 242 G N 1.811 110.728 108.800 0.195 0.000 2.358 242 G HA2 -0.195 3.766 3.960 0.001 0.000 0.198 242 G HA3 -0.195 3.766 3.960 0.001 0.000 0.198 242 G C -0.541 174.389 174.900 0.051 0.000 1.220 242 G CA -0.328 44.845 45.100 0.122 0.000 1.187 242 G HN 0.547 nan 8.290 nan 0.000 0.544 243 D N 0.213 120.548 120.400 -0.108 0.000 2.350 243 D HA 0.178 4.818 4.640 0.001 0.000 0.213 243 D C 0.545 176.777 176.300 -0.115 0.000 1.031 243 D CA -0.072 53.838 54.000 -0.150 0.000 0.861 243 D CB -0.025 40.622 40.800 -0.255 0.000 0.926 243 D HN 0.362 nan 8.370 nan 0.000 0.520 244 W N 2.148 123.494 121.300 0.077 0.000 2.264 244 W HA 0.057 4.717 4.660 0.000 0.000 0.331 244 W C 1.006 177.578 176.519 0.089 0.000 1.364 244 W CA -0.758 56.653 57.345 0.110 0.000 1.253 244 W CB -0.040 29.531 29.460 0.186 0.000 1.215 244 W HN -0.228 nan 8.180 nan 0.000 0.561 245 N N 1.708 120.591 118.700 0.304 0.000 2.345 245 N HA 0.099 4.840 4.740 0.001 0.000 0.243 245 N C 0.638 176.255 175.510 0.178 0.000 1.246 245 N CA 0.615 53.776 53.050 0.185 0.000 0.863 245 N CB 0.431 39.002 38.487 0.139 0.000 1.096 245 N HN 0.545 nan 8.380 nan 0.000 0.446 246 G N -0.715 108.169 108.800 0.140 0.000 2.535 246 G HA2 0.591 4.552 3.960 0.001 0.000 0.282 246 G HA3 0.591 4.552 3.960 0.001 0.000 0.282 246 G C -1.106 173.857 174.900 0.105 0.000 1.350 246 G CA -0.248 44.934 45.100 0.136 0.000 1.039 246 G HN 0.645 nan 8.290 nan 0.000 0.509 247 A N -0.861 122.020 122.820 0.101 0.000 2.357 247 A HA 0.791 5.111 4.320 0.001 0.000 0.295 247 A C 0.194 177.819 177.584 0.068 0.000 1.121 247 A CA 0.114 52.194 52.037 0.070 0.000 0.742 247 A CB 1.307 20.357 19.000 0.083 0.000 1.181 247 A HN 1.387 nan 8.150 nan 0.000 0.454 248 G N -0.791 108.032 108.800 0.038 0.000 2.667 248 G HA2 0.502 4.462 3.960 0.001 0.000 0.310 248 G HA3 0.502 4.462 3.960 0.001 0.000 0.310 248 G C -0.625 174.280 174.900 0.008 0.000 1.259 248 G CA -0.304 44.837 45.100 0.068 0.000 1.019 248 G HN 1.273 nan 8.290 nan 0.000 0.496 249 C N 1.097 120.418 119.300 0.035 0.000 3.495 249 C HA 0.423 4.883 4.460 0.001 0.000 0.201 249 C C 0.314 175.324 174.990 0.033 0.000 1.408 249 C CA -0.728 58.264 59.018 -0.044 0.000 1.367 249 C CB -2.172 25.498 27.740 -0.117 0.000 1.845 249 C HN 0.776 nan 8.230 nan 0.000 0.500 250 H N 2.190 121.216 119.070 -0.073 0.000 3.231 250 H HA 0.089 4.645 4.556 0.001 0.000 0.280 250 H C 0.860 176.153 175.328 -0.057 0.000 0.901 250 H CA 0.557 56.580 56.048 -0.041 0.000 1.414 250 H CB 0.657 30.419 29.762 0.001 0.000 1.433 250 H HN 0.775 nan 8.280 nan 0.000 0.549 251 A N 5.502 128.344 122.820 0.038 0.000 2.269 251 A HA 0.139 4.459 4.320 0.001 0.000 0.302 251 A C 0.181 177.805 177.584 0.068 0.000 1.266 251 A CA -0.864 51.187 52.037 0.024 0.000 0.894 251 A CB 0.267 19.249 19.000 -0.029 0.000 1.147 251 A HN 0.718 nan 8.150 nan 0.000 0.537 252 N N 1.400 120.128 118.700 0.046 0.000 2.456 252 N HA 0.517 5.258 4.740 0.001 0.000 0.288 252 N C -0.861 174.609 175.510 -0.067 0.000 1.059 252 N CA -0.052 52.981 53.050 -0.028 0.000 0.946 252 N CB 1.939 40.345 38.487 -0.135 0.000 1.150 252 N HN 0.337 nan 8.380 nan 0.000 0.479 253 V N 0.535 120.247 119.914 -0.338 0.000 2.876 253 V HA 0.689 4.809 4.120 0.001 0.000 0.312 253 V C -0.237 175.646 176.094 -0.351 0.000 1.085 253 V CA -0.757 61.300 62.300 -0.405 0.000 0.945 253 V CB 1.913 33.394 31.823 -0.569 0.000 1.017 253 V HN 0.855 nan 8.190 nan 0.000 0.428 254 S N 1.480 117.074 115.700 -0.176 0.000 2.543 254 S HA 0.760 5.230 4.470 0.001 0.000 0.274 254 S C -0.696 173.823 174.600 -0.136 0.000 1.149 254 S CA -0.208 57.965 58.200 -0.044 0.000 0.866 254 S CB 2.114 65.345 63.200 0.051 0.000 1.111 254 S HN 1.159 nan 8.310 nan 0.000 0.457 255 T N -0.302 114.194 114.554 -0.098 0.000 2.949 255 T HA 0.523 4.873 4.350 0.001 0.000 0.287 255 T C 0.994 175.539 174.700 -0.260 0.000 1.034 255 T CA -0.885 61.108 62.100 -0.178 0.000 1.018 255 T CB 1.593 70.409 68.868 -0.086 0.000 1.135 255 T HN 0.781 nan 8.240 nan 0.000 0.532 256 K N 0.564 120.783 120.400 -0.302 0.000 2.074 256 K HA -0.225 4.096 4.320 0.001 0.000 0.209 256 K C 1.988 178.449 176.600 -0.231 0.000 1.048 256 K CA 2.186 58.285 56.287 -0.314 0.000 0.926 256 K CB -0.252 32.102 32.500 -0.242 0.000 0.713 256 K HN 0.799 nan 8.250 nan 0.000 0.444 257 E N 0.295 120.350 120.200 -0.242 0.000 2.058 257 E HA -0.231 4.119 4.350 0.001 0.000 0.194 257 E C 2.034 178.585 176.600 -0.083 0.000 0.997 257 E CA 1.715 57.935 56.400 -0.300 0.000 0.801 257 E CB -0.276 28.975 29.700 -0.748 0.000 0.746 257 E HN 0.389 nan 8.360 nan 0.000 0.450 258 M N 0.492 120.089 119.600 -0.005 0.000 2.374 258 M HA -0.063 4.418 4.480 0.001 0.000 0.264 258 M C 2.065 178.453 176.300 0.147 0.000 1.067 258 M CA 1.272 56.659 55.300 0.145 0.000 1.103 258 M CB -0.172 32.527 32.600 0.166 0.000 1.402 258 M HN 0.027 nan 8.290 nan 0.000 0.444 259 R N -0.076 120.445 120.500 0.035 0.000 2.210 259 R HA 0.087 4.428 4.340 0.001 0.000 0.203 259 R C 0.399 176.723 176.300 0.040 0.000 1.010 259 R CA 0.377 56.522 56.100 0.074 0.000 1.008 259 R CB 0.067 30.295 30.300 -0.120 0.000 0.923 259 R HN 0.480 nan 8.270 nan 0.000 0.469 260 Q N 0.835 120.595 119.800 -0.067 0.000 2.230 260 Q HA 0.257 4.597 4.340 0.001 0.000 0.248 260 Q C -2.442 173.433 176.000 -0.208 0.000 0.915 260 Q CA -2.435 53.251 55.803 -0.195 0.000 0.900 260 Q CB 0.962 29.619 28.738 -0.134 0.000 1.229 260 Q HN -0.140 nan 8.270 nan 0.000 0.439 261 P HA -0.116 nan 4.420 nan 0.000 0.266 261 P C 0.237 177.538 177.300 0.001 0.000 1.180 261 P CA 1.273 64.211 63.100 -0.270 0.000 0.765 261 P CB 0.267 31.824 31.700 -0.238 0.000 0.806 262 G N 1.843 110.703 108.800 0.100 0.000 2.160 262 G HA2 -0.234 3.726 3.960 0.001 0.000 0.244 262 G HA3 -0.234 3.726 3.960 0.001 0.000 0.244 262 G C 1.111 176.102 174.900 0.152 0.000 1.022 262 G CA 0.181 45.341 45.100 0.100 0.000 0.741 262 G HN 0.778 nan 8.290 nan 0.000 0.508 263 G N -0.494 108.438 108.800 0.221 0.000 2.403 263 G HA2 0.054 4.014 3.960 0.001 0.000 0.216 263 G HA3 0.054 4.014 3.960 0.001 0.000 0.216 263 G C 1.592 176.606 174.900 0.191 0.000 1.154 263 G CA 1.922 47.190 45.100 0.281 0.000 0.784 263 G HN 0.705 nan 8.290 nan 0.000 0.538 264 T N 0.612 115.235 114.554 0.115 0.000 2.996 264 T HA -0.079 4.272 4.350 0.001 0.000 0.271 264 T C 2.022 176.719 174.700 -0.004 0.000 1.126 264 T CA 1.332 63.466 62.100 0.056 0.000 1.103 264 T CB -0.054 68.828 68.868 0.024 0.000 0.870 264 T HN 0.453 nan 8.240 nan 0.000 0.528 265 K N 0.634 120.992 120.400 -0.070 0.000 1.969 265 K HA -0.164 4.156 4.320 0.001 0.000 0.216 265 K C 1.800 178.255 176.600 -0.242 0.000 1.048 265 K CA 1.677 57.816 56.287 -0.246 0.000 0.948 265 K CB -0.328 31.873 32.500 -0.500 0.000 0.726 265 K HN 0.357 nan 8.250 nan 0.000 0.442 266 Y N 1.002 121.317 120.300 0.027 0.000 2.293 266 Y HA -0.108 4.442 4.550 0.001 0.000 0.291 266 Y C 2.166 178.088 175.900 0.037 0.000 1.137 266 Y CA 0.890 59.007 58.100 0.029 0.000 1.202 266 Y CB -0.302 38.180 38.460 0.036 0.000 0.990 266 Y HN 0.098 nan 8.280 nan 0.000 0.537 267 I N 0.208 120.889 120.570 0.186 0.000 2.127 267 I HA -0.314 3.856 4.170 0.001 0.000 0.241 267 I C 2.188 178.296 176.117 -0.015 0.000 1.075 267 I CA 1.685 63.065 61.300 0.133 0.000 1.334 267 I CB -0.349 37.745 38.000 0.156 0.000 1.040 267 I HN 0.258 nan 8.210 nan 0.000 0.405 268 E N 0.264 120.451 120.200 -0.022 0.000 2.077 268 E HA -0.266 4.085 4.350 0.001 0.000 0.193 268 E C 2.246 178.807 176.600 -0.065 0.000 0.989 268 E CA 1.116 57.482 56.400 -0.056 0.000 0.800 268 E CB -0.040 29.629 29.700 -0.052 0.000 0.746 268 E HN 0.510 nan 8.360 nan 0.000 0.452 269 Q N 0.022 119.797 119.800 -0.043 0.000 2.061 269 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 269 Q C 2.307 178.285 176.000 -0.037 0.000 0.984 269 Q CA 1.401 57.187 55.803 -0.028 0.000 0.846 269 Q CB -0.226 28.523 28.738 0.020 0.000 0.902 269 Q HN 0.261 nan 8.270 nan 0.000 0.421 270 A N 1.073 123.873 122.820 -0.033 0.000 1.877 270 A HA -0.188 4.133 4.320 0.001 0.000 0.216 270 A C 2.059 179.531 177.584 -0.187 0.000 1.186 270 A CA 1.269 53.262 52.037 -0.072 0.000 0.620 270 A CB -0.728 18.253 19.000 -0.032 0.000 0.822 270 A HN 0.317 nan 8.150 nan 0.000 0.443 271 I N -0.672 119.733 120.570 -0.276 0.000 2.264 271 I HA -0.270 3.901 4.170 0.001 0.000 0.248 271 I C 2.576 178.628 176.117 -0.108 0.000 1.111 271 I CA 1.775 62.947 61.300 -0.213 0.000 1.382 271 I CB -0.276 37.624 38.000 -0.166 0.000 1.060 271 I HN 0.521 nan 8.210 nan 0.000 0.418 272 E N 1.286 121.416 120.200 -0.117 0.000 2.072 272 E HA -0.209 4.141 4.350 0.001 0.000 0.190 272 E C 2.145 178.633 176.600 -0.187 0.000 0.982 272 E CA 0.973 57.290 56.400 -0.140 0.000 0.803 272 E CB 0.163 29.805 29.700 -0.097 0.000 0.755 272 E HN 0.431 nan 8.360 nan 0.000 0.453 273 K N 0.446 120.763 120.400 -0.138 0.000 2.063 273 K HA -0.164 4.156 4.320 0.001 0.000 0.208 273 K C 2.324 178.800 176.600 -0.207 0.000 1.048 273 K CA 1.118 57.326 56.287 -0.131 0.000 0.928 273 K CB -0.278 32.183 32.500 -0.066 0.000 0.713 273 K HN 0.211 nan 8.250 nan 0.000 0.442 274 L N 1.670 122.765 121.223 -0.212 0.000 2.127 274 L HA -0.198 4.142 4.340 0.001 0.000 0.211 274 L C 2.737 179.269 176.870 -0.563 0.000 1.089 274 L CA 1.487 56.162 54.840 -0.274 0.000 0.757 274 L CB -0.618 41.416 42.059 -0.042 0.000 0.899 274 L HN 0.320 nan 8.230 nan 0.000 0.434 275 S N -0.864 114.338 115.700 -0.830 0.000 2.447 275 S HA -0.169 4.301 4.470 0.001 0.000 0.233 275 S C 1.885 176.061 174.600 -0.706 0.000 1.006 275 S CA 0.786 58.118 58.200 -1.447 0.000 0.957 275 S CB -0.113 62.463 63.200 -1.040 0.000 0.773 275 S HN 0.265 nan 8.310 nan 0.000 0.507 276 K N 0.730 120.876 120.400 -0.424 0.000 2.305 276 K HA 0.264 4.584 4.320 0.001 0.000 0.199 276 K C 1.579 178.053 176.600 -0.210 0.000 1.047 276 K CA 0.462 56.595 56.287 -0.257 0.000 0.976 276 K CB 0.097 32.489 32.500 -0.179 0.000 0.765 276 K HN 0.267 nan 8.250 nan 0.000 0.474 277 R N -0.868 119.472 120.500 -0.266 0.000 2.700 277 R HA 0.095 4.435 4.340 0.001 0.000 0.377 277 R C 0.596 176.746 176.300 -0.250 0.000 1.130 277 R CA -0.034 55.931 56.100 -0.224 0.000 1.055 277 R CB 0.090 30.260 30.300 -0.216 0.000 1.387 277 R HN 0.228 nan 8.270 nan 0.000 0.580 278 H N 0.653 119.562 119.070 -0.268 0.000 2.319 278 H HA -0.107 4.450 4.556 0.001 0.000 0.299 278 H C 1.902 177.185 175.328 -0.075 0.000 1.092 278 H CA 2.371 58.351 56.048 -0.114 0.000 1.302 278 H CB 0.312 30.088 29.762 0.024 0.000 1.373 278 H HN 0.303 nan 8.280 nan 0.000 0.497 279 A N 0.375 123.163 122.820 -0.054 0.000 1.898 279 A HA -0.153 4.168 4.320 0.001 0.000 0.216 279 A C 2.243 179.741 177.584 -0.143 0.000 1.181 279 A CA 1.760 53.742 52.037 -0.093 0.000 0.620 279 A CB -0.406 18.585 19.000 -0.015 0.000 0.819 279 A HN 0.586 nan 8.150 nan 0.000 0.442 280 E N -0.604 119.531 120.200 -0.109 0.000 2.110 280 E HA -0.145 4.205 4.350 0.001 0.000 0.193 280 E C 1.864 178.399 176.600 -0.110 0.000 0.988 280 E CA 1.386 57.729 56.400 -0.095 0.000 0.804 280 E CB -0.359 29.320 29.700 -0.035 0.000 0.745 280 E HN 0.807 nan 8.360 nan 0.000 0.458 281 H N -0.177 118.676 119.070 -0.361 0.000 2.276 281 H HA -0.072 4.485 4.556 0.001 0.000 0.301 281 H C 2.041 176.903 175.328 -0.776 0.000 1.073 281 H CA 1.004 56.670 56.048 -0.638 0.000 1.311 281 H CB 0.016 29.287 29.762 -0.818 0.000 1.379 281 H HN 0.089 nan 8.280 nan 0.000 0.494 282 I N 1.460 121.705 120.570 -0.541 0.000 2.181 282 I HA -0.347 3.824 4.170 0.001 0.000 0.247 282 I C 2.474 178.526 176.117 -0.108 0.000 1.081 282 I CA 1.489 62.608 61.300 -0.302 0.000 1.340 282 I CB -0.821 36.997 38.000 -0.303 0.000 1.036 282 I HN 0.266 nan 8.210 nan 0.000 0.417 283 K N 0.603 120.914 120.400 -0.149 0.000 2.103 283 K HA -0.164 4.157 4.320 0.001 0.000 0.207 283 K C 1.836 178.389 176.600 -0.078 0.000 1.048 283 K CA 1.020 57.231 56.287 -0.126 0.000 0.930 283 K CB 0.120 32.481 32.500 -0.231 0.000 0.716 283 K HN 0.227 nan 8.250 nan 0.000 0.444 284 L N -0.955 120.223 121.223 -0.075 0.000 2.226 284 L HA -0.057 4.283 4.340 0.001 0.000 0.218 284 L C 1.055 178.113 176.870 0.313 0.000 1.162 284 L CA 0.896 55.836 54.840 0.168 0.000 2.417 284 L CB -1.062 41.089 42.059 0.152 0.000 2.139 284 L HN 0.308 nan 8.230 nan 0.000 1.037 285 Y N 0.395 120.723 120.300 0.046 0.000 4.824 285 Y HA -0.281 4.270 4.550 0.001 0.000 0.218 285 Y C 0.876 176.807 175.900 0.051 0.000 1.004 285 Y CA 0.379 58.503 58.100 0.039 0.000 1.912 285 Y CB -1.421 37.055 38.460 0.028 0.000 1.603 285 Y HN 0.706 nan 8.280 nan 0.000 0.556 286 G N -0.108 108.810 108.800 0.198 0.000 2.885 286 G HA2 0.130 4.090 3.960 0.001 0.000 0.685 286 G HA3 0.130 4.090 3.960 0.001 0.000 0.685 286 G C -0.369 174.595 174.900 0.106 0.000 1.216 286 G CA -0.578 44.594 45.100 0.120 0.000 0.790 286 G HN 0.817 nan 8.290 nan 0.000 0.631 287 S N 0.699 116.447 115.700 0.079 0.000 2.592 287 S HA 0.518 4.988 4.470 0.001 0.000 0.271 287 S C 0.701 175.299 174.600 -0.003 0.000 1.326 287 S CA 0.425 58.661 58.200 0.060 0.000 1.024 287 S CB 1.237 64.477 63.200 0.067 0.000 0.921 287 S HN 2.023 nan 8.310 nan 0.000 0.527 288 D N -0.447 119.965 120.400 0.020 0.000 2.755 288 D HA -0.225 4.415 4.640 0.001 0.000 0.228 288 D C 0.362 176.664 176.300 0.003 0.000 1.172 288 D CA 0.927 54.936 54.000 0.016 0.000 0.630 288 D CB -1.744 39.075 40.800 0.031 0.000 1.040 288 D HN 0.545 nan 8.370 nan 0.000 0.418 289 N N 0.732 119.451 118.700 0.032 0.000 2.453 289 N HA -0.115 4.626 4.740 0.001 0.000 0.183 289 N C 0.995 176.549 175.510 0.073 0.000 1.041 289 N CA 1.309 54.392 53.050 0.054 0.000 0.900 289 N CB -0.026 38.513 38.487 0.087 0.000 0.961 289 N HN 0.552 nan 8.380 nan 0.000 0.443 290 D N -0.208 120.235 120.400 0.072 0.000 2.263 290 D HA -0.198 4.443 4.640 0.001 0.000 0.208 290 D C 1.396 177.746 176.300 0.083 0.000 0.971 290 D CA 1.014 55.060 54.000 0.078 0.000 0.867 290 D CB -0.647 40.197 40.800 0.074 0.000 0.929 290 D HN 0.486 nan 8.370 nan 0.000 0.492 291 M N -1.514 118.141 119.600 0.091 0.000 2.568 291 M HA 0.344 4.824 4.480 0.001 0.000 0.226 291 M C 1.431 177.798 176.300 0.112 0.000 1.148 291 M CA -0.080 55.285 55.300 0.109 0.000 1.007 291 M CB 0.296 32.983 32.600 0.145 0.000 1.651 291 M HN -0.033 nan 8.290 nan 0.000 0.488 292 R N 0.499 121.058 120.500 0.098 0.000 2.755 292 R HA 0.388 4.728 4.340 0.001 0.000 0.099 292 R C -0.580 175.775 176.300 0.090 0.000 0.950 292 R CA -0.607 55.552 56.100 0.098 0.000 0.769 292 R CB 0.422 30.782 30.300 0.100 0.000 0.657 292 R HN 0.137 nan 8.270 nan 0.000 0.357 293 L N 3.025 124.305 121.223 0.095 0.000 3.152 293 L HA -0.156 4.184 4.340 0.001 0.000 0.321 293 L C 0.656 177.576 176.870 0.083 0.000 0.979 293 L CA 1.382 56.278 54.840 0.093 0.000 0.936 293 L CB -0.820 41.308 42.059 0.115 0.000 1.465 293 L HN 0.839 nan 8.230 nan 0.000 0.505 294 T N -0.588 114.007 114.554 0.069 0.000 3.265 294 T HA 0.453 4.804 4.350 0.001 0.000 0.263 294 T C 0.457 175.183 174.700 0.045 0.000 0.862 294 T CA 0.613 62.749 62.100 0.060 0.000 0.900 294 T CB 0.500 69.405 68.868 0.062 0.000 1.260 294 T HN 1.064 nan 8.240 nan 0.000 0.547 301 S N 0.032 115.755 115.700 0.039 0.000 2.538 301 S HA 0.547 5.018 4.470 0.001 0.000 0.288 301 S C 0.674 175.345 174.600 0.118 0.000 1.108 301 S CA -0.566 57.670 58.200 0.059 0.000 0.971 301 S CB 1.125 64.343 63.200 0.029 0.000 1.041 301 S HN 0.622 nan 8.310 nan 0.000 0.483 302 M N 2.739 122.417 119.600 0.130 0.000 2.319 302 M HA -0.005 4.475 4.480 0.001 0.000 0.265 302 M C 1.755 178.222 176.300 0.279 0.000 1.068 302 M CA 1.583 56.991 55.300 0.179 0.000 1.118 302 M CB -1.188 31.484 32.600 0.120 0.000 1.395 302 M HN 0.914 nan 8.290 nan 0.000 0.435 303 T N -3.064 111.604 114.554 0.189 0.000 3.000 303 T HA 0.407 4.757 4.350 0.001 0.000 0.248 303 T C 0.790 175.509 174.700 0.031 0.000 1.034 303 T CA 0.091 62.287 62.100 0.161 0.000 1.060 303 T CB 0.038 68.957 68.868 0.085 0.000 0.983 303 T HN 0.197 nan 8.240 nan 0.000 0.482 304 A N 1.406 124.209 122.820 -0.028 0.000 2.331 304 A HA 0.657 4.977 4.320 0.001 0.000 0.283 304 A C -0.938 176.458 177.584 -0.314 0.000 1.142 304 A CA -0.694 51.266 52.037 -0.128 0.000 0.812 304 A CB 0.083 19.049 19.000 -0.057 0.000 1.074 304 A HN 0.543 nan 8.150 nan 0.000 0.497 305 F N 2.956 122.614 119.950 -0.488 0.000 2.444 305 F HA 0.593 5.121 4.527 0.001 0.000 0.342 305 F C 0.353 176.043 175.800 -0.182 0.000 1.121 305 F CA 0.191 57.936 58.000 -0.425 0.000 0.997 305 F CB 1.581 40.297 39.000 -0.473 0.000 1.130 305 F HN 0.712 nan 8.300 nan 0.000 0.454 306 S N 3.546 118.978 115.700 -0.447 0.000 2.607 306 S HA 0.883 5.353 4.470 0.001 0.000 0.273 306 S C -1.094 173.288 174.600 -0.363 0.000 1.148 306 S CA -0.306 57.769 58.200 -0.208 0.000 0.833 306 S CB 1.641 64.769 63.200 -0.120 0.000 1.130 306 S HN 1.040 nan 8.310 nan 0.000 0.470 307 S N -0.187 115.437 115.700 -0.126 0.000 2.579 307 S HA 0.977 5.447 4.470 0.001 0.000 0.272 307 S C -0.252 174.323 174.600 -0.042 0.000 1.141 307 S CA -0.389 57.753 58.200 -0.098 0.000 0.843 307 S CB 1.099 64.291 63.200 -0.013 0.000 1.122 307 S HN 2.239 nan 8.310 nan 0.000 0.468 308 G N 0.247 109.026 108.800 -0.035 0.000 2.411 308 G HA2 0.481 4.442 3.960 0.001 0.000 0.295 308 G HA3 0.481 4.442 3.960 0.001 0.000 0.295 308 G C -1.352 173.538 174.900 -0.017 0.000 1.542 308 G CA -0.487 44.599 45.100 -0.022 0.000 0.814 308 G HN 1.048 nan 8.290 nan 0.000 0.557 309 V N 1.162 121.066 119.914 -0.015 0.000 2.843 309 V HA 0.410 4.530 4.120 0.001 0.000 0.305 309 V C 1.547 177.633 176.094 -0.013 0.000 1.065 309 V CA 0.892 63.182 62.300 -0.016 0.000 1.116 309 V CB 1.100 32.912 31.823 -0.020 0.000 0.968 309 V HN 2.537 nan 8.190 nan 0.000 0.487 310 A N 3.746 126.561 122.820 -0.009 0.000 1.999 310 A HA -0.202 4.118 4.320 0.001 0.000 0.261 310 A C 0.358 177.939 177.584 -0.004 0.000 1.316 310 A CA 1.010 53.046 52.037 -0.002 0.000 0.752 310 A CB -1.379 17.618 19.000 -0.004 0.000 1.166 310 A HN 0.859 nan 8.150 nan 0.000 0.311 311 N N 0.007 118.705 118.700 -0.002 0.000 2.653 311 N HA 0.249 4.989 4.740 0.001 0.000 0.261 311 N C 0.585 176.090 175.510 -0.009 0.000 1.216 311 N CA -0.545 52.499 53.050 -0.011 0.000 0.784 311 N CB 0.779 39.252 38.487 -0.023 0.000 1.327 311 N HN 0.507 nan 8.380 nan 0.000 0.539 312 R N 0.158 120.658 120.500 0.000 0.000 2.328 312 R HA 0.123 4.463 4.340 0.001 0.000 0.200 312 R C 1.368 177.667 176.300 -0.003 0.000 0.983 312 R CA 0.642 56.749 56.100 0.011 0.000 1.062 312 R CB 0.305 30.621 30.300 0.026 0.000 0.956 312 R HN 0.371 nan 8.270 nan 0.000 0.479 313 G N 0.029 108.818 108.800 -0.018 0.000 2.833 313 G HA2 -0.053 3.907 3.960 0.001 0.000 0.210 313 G HA3 -0.053 3.907 3.960 0.001 0.000 0.210 313 G C 0.431 175.302 174.900 -0.048 0.000 1.139 313 G CA -0.190 44.895 45.100 -0.025 0.000 0.771 313 G HN 0.232 nan 8.290 nan 0.000 0.535 314 S N 0.171 115.831 115.700 -0.067 0.000 2.655 314 S HA 0.429 4.900 4.470 0.001 0.000 0.265 314 S C 1.278 175.785 174.600 -0.155 0.000 1.240 314 S CA -0.052 58.077 58.200 -0.118 0.000 0.986 314 S CB 1.734 64.862 63.200 -0.120 0.000 0.985 314 S HN -0.005 nan 8.310 nan 0.000 0.562 315 S N -0.070 115.462 115.700 -0.281 0.000 2.357 315 S HA 0.149 4.619 4.470 0.001 0.000 0.221 315 S C 0.667 175.136 174.600 -0.218 0.000 1.031 315 S CA 0.662 58.681 58.200 -0.303 0.000 0.982 315 S CB -0.295 62.519 63.200 -0.644 0.000 0.853 315 S HN 0.564 nan 8.310 nan 0.000 0.458 316 I N 1.352 121.765 120.570 -0.261 0.000 2.474 316 I HA 0.457 4.628 4.170 0.001 0.000 0.294 316 I C -0.090 176.017 176.117 -0.017 0.000 1.005 316 I CA -0.449 60.826 61.300 -0.041 0.000 1.113 316 I CB 1.688 39.696 38.000 0.013 0.000 1.289 316 I HN 0.098 nan 8.210 nan 0.000 0.436 317 R N 6.680 127.217 120.500 0.062 0.000 2.480 317 R HA 0.622 4.962 4.340 0.001 0.000 0.306 317 R C -1.414 174.936 176.300 0.084 0.000 0.958 317 R CA -0.560 55.566 56.100 0.044 0.000 0.861 317 R CB 1.591 31.909 30.300 0.031 0.000 1.171 317 R HN 0.594 nan 8.270 nan 0.000 0.445 318 I N 6.567 127.160 120.570 0.038 0.000 2.301 318 I HA 0.278 4.449 4.170 0.001 0.000 0.292 318 I C -2.005 174.088 176.117 -0.041 0.000 1.046 318 I CA -2.499 58.804 61.300 0.005 0.000 1.282 318 I CB 1.545 39.541 38.000 -0.006 0.000 1.409 318 I HN 0.396 nan 8.210 nan 0.000 0.484 319 P HA 0.013 nan 4.420 nan 0.000 0.262 319 P C 0.683 177.933 177.300 -0.083 0.000 1.182 319 P CA 0.006 63.056 63.100 -0.084 0.000 0.761 319 P CB 0.527 32.120 31.700 -0.177 0.000 0.795 320 R N 2.442 122.918 120.500 -0.041 0.000 2.117 320 R HA -0.169 4.172 4.340 0.001 0.000 0.243 320 R C 1.735 178.001 176.300 -0.057 0.000 1.143 320 R CA 2.306 58.383 56.100 -0.038 0.000 0.968 320 R CB -0.471 29.819 30.300 -0.018 0.000 0.863 320 R HN 0.497 nan 8.270 nan 0.000 0.444 321 S N 0.110 115.776 115.700 -0.058 0.000 2.359 321 S HA -0.170 4.301 4.470 0.001 0.000 0.223 321 S C 2.076 176.595 174.600 -0.136 0.000 1.039 321 S CA 1.661 59.818 58.200 -0.072 0.000 1.042 321 S CB -0.649 62.527 63.200 -0.039 0.000 0.915 321 S HN 0.139 nan 8.310 nan 0.000 0.439 322 V N 2.558 122.355 119.914 -0.195 0.000 2.252 322 V HA -0.276 3.845 4.120 0.001 0.000 0.249 322 V C 2.850 178.839 176.094 -0.175 0.000 1.056 322 V CA 1.886 64.034 62.300 -0.253 0.000 1.022 322 V CB -1.486 30.138 31.823 -0.332 0.000 0.641 322 V HN 0.594 nan 8.190 nan 0.000 0.445 323 A N 0.165 122.914 122.820 -0.118 0.000 1.873 323 A HA -0.317 4.003 4.320 0.001 0.000 0.218 323 A C 2.464 180.012 177.584 -0.061 0.000 1.193 323 A CA 3.328 55.322 52.037 -0.071 0.000 0.629 323 A CB -0.951 18.019 19.000 -0.051 0.000 0.826 323 A HN 0.570 nan 8.150 nan 0.000 0.447 324 K N -0.288 120.073 120.400 -0.064 0.000 2.209 324 K HA -0.106 4.214 4.320 0.001 0.000 0.204 324 K C 1.690 178.258 176.600 -0.053 0.000 1.048 324 K CA 1.833 58.092 56.287 -0.046 0.000 0.940 324 K CB -0.616 31.861 32.500 -0.038 0.000 0.729 324 K HN 0.763 nan 8.250 nan 0.000 0.451 325 E N -2.102 118.029 120.200 -0.116 0.000 2.452 325 E HA 0.193 4.543 4.350 0.001 0.000 0.197 325 E C 0.995 177.544 176.600 -0.085 0.000 1.022 325 E CA 0.302 56.611 56.400 -0.152 0.000 0.890 325 E CB 0.523 30.002 29.700 -0.368 0.000 0.918 325 E HN 0.654 nan 8.360 nan 0.000 0.496 326 G N 1.265 110.034 108.800 -0.052 0.000 2.176 326 G HA2 -0.288 3.673 3.960 0.001 0.000 0.253 326 G HA3 -0.288 3.673 3.960 0.001 0.000 0.253 326 G C -0.168 174.865 174.900 0.223 0.000 0.979 326 G CA 0.869 46.027 45.100 0.097 0.000 0.641 326 G HN 0.319 nan 8.290 nan 0.000 0.530 327 Y N -3.536 116.777 120.300 0.022 0.000 2.677 327 Y HA 0.725 5.275 4.550 0.001 0.000 0.334 327 Y C 0.675 176.593 175.900 0.030 0.000 1.196 327 Y CA -0.507 57.616 58.100 0.038 0.000 1.059 327 Y CB 0.783 39.270 38.460 0.046 0.000 1.315 327 Y HN 1.545 nan 8.280 nan 0.000 0.455 328 G N 0.647 109.534 108.800 0.145 0.000 2.272 328 G HA2 0.288 4.248 3.960 0.001 0.000 0.068 328 G HA3 0.288 4.248 3.960 0.001 0.000 0.068 328 G C -1.681 173.332 174.900 0.189 0.000 1.073 328 G CA 0.055 45.211 45.100 0.094 0.000 1.154 328 G HN 1.572 nan 8.290 nan 0.000 0.429 329 Y N -0.578 119.774 120.300 0.086 0.000 2.689 329 Y HA 0.840 5.391 4.550 0.001 0.000 0.333 329 Y C -0.703 175.282 175.900 0.141 0.000 1.190 329 Y CA -1.940 56.201 58.100 0.068 0.000 1.063 329 Y CB 0.885 39.341 38.460 -0.007 0.000 1.294 329 Y HN 1.168 nan 8.280 nan 0.000 0.466 330 F N -0.747 119.355 119.950 0.254 0.000 2.579 330 F HA 0.737 5.265 4.527 0.001 0.000 0.324 330 F C -0.711 175.277 175.800 0.313 0.000 1.058 330 F CA -1.338 56.761 58.000 0.166 0.000 0.944 330 F CB 2.082 41.153 39.000 0.119 0.000 1.245 330 F HN 0.684 nan 8.300 nan 0.000 0.477 331 E N 1.680 122.103 120.200 0.372 0.000 2.114 331 E HA 0.112 4.462 4.350 0.001 0.000 0.266 331 E C -1.571 175.178 176.600 0.248 0.000 0.896 331 E CA -0.689 55.863 56.400 0.254 0.000 0.750 331 E CB 0.760 30.589 29.700 0.216 0.000 1.121 331 E HN 0.680 nan 8.360 nan 0.000 0.413 332 D N 4.352 124.901 120.400 0.248 0.000 2.365 332 D HA 0.067 4.707 4.640 0.001 0.000 0.237 332 D C 0.382 176.682 176.300 0.001 0.000 1.190 332 D CA -0.103 54.035 54.000 0.230 0.000 0.867 332 D CB 0.613 41.642 40.800 0.381 0.000 1.050 332 D HN 0.500 nan 8.370 nan 0.000 0.491 333 R N 3.173 123.590 120.500 -0.138 0.000 2.334 333 R HA 0.164 4.504 4.340 0.001 0.000 0.220 333 R C 1.467 177.661 176.300 -0.176 0.000 0.917 333 R CA -0.123 55.680 56.100 -0.495 0.000 1.073 333 R CB 0.559 30.526 30.300 -0.555 0.000 1.056 333 R HN 0.297 nan 8.270 nan 0.000 0.506 334 R N 1.031 121.555 120.500 0.040 0.000 2.093 334 R HA 0.045 4.385 4.340 0.001 0.000 0.224 334 R C -1.585 174.805 176.300 0.149 0.000 1.101 334 R CA 0.207 56.425 56.100 0.197 0.000 0.979 334 R CB -1.231 29.338 30.300 0.448 0.000 0.877 334 R HN 0.143 nan 8.270 nan 0.000 0.441 335 P HA 0.024 nan 4.420 nan 0.000 0.268 335 P C -0.876 176.384 177.300 -0.068 0.000 1.204 335 P CA 0.296 63.187 63.100 -0.349 0.000 0.768 335 P CB 1.045 32.354 31.700 -0.652 0.000 0.842 336 A N 2.459 125.268 122.820 -0.018 0.000 2.287 336 A HA 0.277 4.597 4.320 0.001 0.000 0.273 336 A C 1.962 179.546 177.584 -0.000 0.000 1.091 336 A CA 0.184 52.235 52.037 0.023 0.000 0.817 336 A CB -0.164 18.857 19.000 0.035 0.000 1.069 336 A HN 0.495 nan 8.150 nan 0.000 0.492 337 S N 0.488 116.213 115.700 0.042 0.000 2.392 337 S HA -0.211 4.259 4.470 0.001 0.000 0.232 337 S C 1.391 176.035 174.600 0.074 0.000 1.041 337 S CA 2.092 60.344 58.200 0.087 0.000 1.026 337 S CB -0.668 62.629 63.200 0.162 0.000 0.845 337 S HN 0.916 nan 8.310 nan 0.000 0.465 338 N N 0.784 119.511 118.700 0.045 0.000 2.370 338 N HA 0.085 4.825 4.740 0.001 0.000 0.198 338 N C 0.144 175.614 175.510 -0.066 0.000 1.156 338 N CA -0.250 52.801 53.050 0.003 0.000 0.839 338 N CB -0.734 37.783 38.487 0.050 0.000 0.989 338 N HN 0.349 nan 8.380 nan 0.000 0.468 339 I N 1.519 122.030 120.570 -0.097 0.000 2.836 339 I HA 0.044 4.214 4.170 0.001 0.000 0.285 339 I C -0.026 176.002 176.117 -0.150 0.000 1.174 339 I CA -0.999 60.250 61.300 -0.084 0.000 1.405 339 I CB 0.415 38.334 38.000 -0.135 0.000 1.385 339 I HN 0.089 nan 8.210 nan 0.000 0.594 340 D N 8.922 129.328 120.400 0.009 0.000 2.339 340 D HA 0.218 4.858 4.640 0.001 0.000 0.241 340 D C -1.721 174.567 176.300 -0.020 0.000 1.183 340 D CA -2.170 51.877 54.000 0.077 0.000 0.859 340 D CB 1.347 42.389 40.800 0.403 0.000 1.067 340 D HN 0.296 nan 8.370 nan 0.000 0.484 341 P HA -0.233 nan 4.420 nan 0.000 0.217 341 P C 0.990 178.238 177.300 -0.086 0.000 1.151 341 P CA 1.185 64.103 63.100 -0.304 0.000 0.849 341 P CB 0.074 31.451 31.700 -0.537 0.000 0.787 342 Y N -0.117 120.299 120.300 0.194 0.000 2.181 342 Y HA -0.131 4.420 4.550 0.001 0.000 0.288 342 Y C 2.801 178.816 175.900 0.192 0.000 1.146 342 Y CA 0.715 58.967 58.100 0.253 0.000 1.164 342 Y CB -1.599 37.068 38.460 0.345 0.000 0.982 342 Y HN -0.144 nan 8.280 nan 0.000 0.515 343 L N -1.533 119.903 121.223 0.356 0.000 2.027 343 L HA -0.185 4.155 4.340 0.001 0.000 0.206 343 L C 2.352 179.297 176.870 0.125 0.000 1.074 343 L CA 0.914 55.897 54.840 0.239 0.000 0.745 343 L CB -0.862 41.377 42.059 0.300 0.000 0.898 343 L HN 0.070 nan 8.230 nan 0.000 0.433 344 V N 0.209 120.163 119.914 0.066 0.000 2.237 344 V HA -0.299 3.821 4.120 0.001 0.000 0.245 344 V C 2.778 178.838 176.094 -0.057 0.000 1.046 344 V CA 2.536 64.831 62.300 -0.008 0.000 1.007 344 V CB -0.797 30.921 31.823 -0.176 0.000 0.638 344 V HN 0.677 nan 8.190 nan 0.000 0.445 345 T N -1.838 112.611 114.554 -0.175 0.000 2.867 345 T HA -0.071 4.280 4.350 0.001 0.000 0.268 345 T C 1.908 176.664 174.700 0.094 0.000 1.057 345 T CA 1.407 63.272 62.100 -0.391 0.000 1.136 345 T CB -0.772 67.613 68.868 -0.806 0.000 0.874 345 T HN 0.486 nan 8.240 nan 0.000 0.466 346 G N 1.434 110.287 108.800 0.089 0.000 2.453 346 G HA2 -0.083 3.877 3.960 0.001 0.000 0.215 346 G HA3 -0.083 3.877 3.960 0.001 0.000 0.215 346 G C 1.478 176.338 174.900 -0.067 0.000 1.201 346 G CA 0.674 45.724 45.100 -0.084 0.000 0.784 346 G HN 0.531 nan 8.290 nan 0.000 0.545 347 I N 0.067 120.616 120.570 -0.035 0.000 2.493 347 I HA -0.078 4.092 4.170 0.001 0.000 0.254 347 I C 2.630 178.755 176.117 0.014 0.000 1.160 347 I CA 1.103 62.362 61.300 -0.069 0.000 1.445 347 I CB 0.036 37.906 38.000 -0.217 0.000 1.086 347 I HN 0.276 nan 8.210 nan 0.000 0.433 348 M N 0.178 119.836 119.600 0.097 0.000 2.065 348 M HA -0.284 4.196 4.480 0.001 0.000 0.259 348 M C 2.542 179.044 176.300 0.337 0.000 1.069 348 M CA 2.182 57.690 55.300 0.345 0.000 1.110 348 M CB -0.813 32.067 32.600 0.467 0.000 1.328 348 M HN 0.461 nan 8.290 nan 0.000 0.405 349 C N 0.536 120.019 119.300 0.305 0.000 2.432 349 C HA -0.181 4.279 4.460 0.001 0.000 0.277 349 C C 2.673 177.666 174.990 0.004 0.000 1.249 349 C CA 1.851 60.978 59.018 0.181 0.000 1.725 349 C CB -1.341 26.491 27.740 0.154 0.000 2.028 349 C HN 0.802 nan 8.230 nan 0.000 0.477 350 E N 0.077 120.286 120.200 0.015 0.000 2.070 350 E HA -0.288 4.063 4.350 0.001 0.000 0.197 350 E C 1.995 178.623 176.600 0.047 0.000 1.004 350 E CA 2.455 58.867 56.400 0.021 0.000 0.805 350 E CB -0.386 29.328 29.700 0.023 0.000 0.744 350 E HN 0.787 nan 8.360 nan 0.000 0.451 351 T N -2.265 112.362 114.554 0.121 0.000 3.057 351 T HA 0.102 4.453 4.350 0.001 0.000 0.254 351 T C 1.756 176.504 174.700 0.079 0.000 1.094 351 T CA 0.619 62.785 62.100 0.110 0.000 1.088 351 T CB 0.354 69.319 68.868 0.161 0.000 0.934 351 T HN 0.071 nan 8.240 nan 0.000 0.497 352 V N 0.319 120.299 119.914 0.110 0.000 2.500 352 V HA 0.050 4.170 4.120 0.001 0.000 0.243 352 V C 2.736 178.839 176.094 0.014 0.000 1.039 352 V CA 1.152 63.514 62.300 0.103 0.000 1.053 352 V CB -0.238 31.716 31.823 0.218 0.000 0.695 352 V HN 0.637 nan 8.190 nan 0.000 0.463 353 C N -0.404 118.829 119.300 -0.113 0.000 2.611 353 C HA 0.631 5.092 4.460 0.001 0.000 0.282 353 C C 1.171 175.991 174.990 -0.283 0.000 1.321 353 C CA 0.282 59.105 59.018 -0.325 0.000 1.747 353 C CB -0.452 26.821 27.740 -0.779 0.000 2.124 353 C HN 0.745 nan 8.230 nan 0.000 0.531 354 G N 0.081 108.780 108.800 -0.168 0.000 2.435 354 G HA2 0.462 4.423 3.960 0.001 0.000 0.603 354 G HA3 0.462 4.423 3.960 0.001 0.000 0.603 354 G C -0.588 174.421 174.900 0.181 0.000 1.496 354 G CA -0.411 44.738 45.100 0.081 0.000 0.896 354 G HN 0.594 nan 8.290 nan 0.000 0.657 355 A N 0.836 123.726 122.820 0.117 0.000 2.409 355 A HA 0.793 5.113 4.320 0.001 0.000 0.246 355 A C 0.546 178.195 177.584 0.108 0.000 1.099 355 A CA 0.344 52.439 52.037 0.098 0.000 0.789 355 A CB 0.235 19.266 19.000 0.051 0.000 1.053 355 A HN 1.366 nan 8.150 nan 0.000 0.503 356 I N -0.438 120.170 120.570 0.063 0.000 2.686 356 I HA 0.222 4.392 4.170 0.001 0.000 0.295 356 I C 0.277 176.404 176.117 0.017 0.000 1.114 356 I CA -0.605 60.714 61.300 0.032 0.000 1.038 356 I CB 2.320 40.330 38.000 0.017 0.000 1.238 356 I HN 0.904 nan 8.210 nan 0.000 0.420 357 D N 2.859 123.265 120.400 0.010 0.000 2.317 357 D HA -0.159 4.482 4.640 0.001 0.000 0.211 357 D C 1.107 177.411 176.300 0.007 0.000 0.966 357 D CA 0.901 54.905 54.000 0.008 0.000 0.876 357 D CB -0.036 40.768 40.800 0.006 0.000 0.927 357 D HN 0.567 nan 8.370 nan 0.000 0.519 358 N N 1.161 119.863 118.700 0.003 0.000 2.409 358 N HA -0.016 4.724 4.740 0.001 0.000 0.179 358 N C -0.305 175.208 175.510 0.004 0.000 1.032 358 N CA 0.706 53.758 53.050 0.004 0.000 0.898 358 N CB 0.342 38.827 38.487 -0.005 0.000 0.971 358 N HN 0.274 nan 8.380 nan 0.000 0.441 359 A N -0.847 121.974 122.820 0.001 0.000 2.589 359 A HA 0.443 4.763 4.320 0.001 0.000 0.296 359 A C -1.995 175.588 177.584 -0.001 0.000 1.062 359 A CA -0.766 51.270 52.037 -0.002 0.000 0.686 359 A CB 1.228 20.217 19.000 -0.019 0.000 1.282 359 A HN 0.156 nan 8.150 nan 0.000 0.404 360 D N 2.664 123.062 120.400 -0.004 0.000 2.440 360 D HA 0.387 5.027 4.640 0.001 0.000 0.252 360 D C 0.846 177.134 176.300 -0.020 0.000 1.180 360 D CA -0.526 53.468 54.000 -0.010 0.000 0.894 360 D CB 0.888 41.682 40.800 -0.009 0.000 1.111 360 D HN 0.267 nan 8.370 nan 0.000 0.544 361 M N 1.488 121.071 119.600 -0.028 0.000 2.080 361 M HA -0.131 4.349 4.480 0.001 0.000 0.260 361 M C 2.129 178.393 176.300 -0.060 0.000 1.068 361 M CA 1.432 56.710 55.300 -0.038 0.000 1.109 361 M CB -1.460 31.115 32.600 -0.043 0.000 1.342 361 M HN 0.545 nan 8.290 nan 0.000 0.405 362 T N -0.337 114.163 114.554 -0.091 0.000 2.867 362 T HA -0.134 4.217 4.350 0.001 0.000 0.268 362 T C 1.864 176.476 174.700 -0.147 0.000 1.057 362 T CA 1.303 63.295 62.100 -0.180 0.000 1.136 362 T CB 0.066 68.832 68.868 -0.170 0.000 0.874 362 T HN 0.368 nan 8.240 nan 0.000 0.466 363 K N 0.493 120.858 120.400 -0.060 0.000 2.097 363 K HA -0.028 4.292 4.320 0.001 0.000 0.205 363 K C 1.172 177.798 176.600 0.042 0.000 1.050 363 K CA 0.883 57.163 56.287 -0.011 0.000 0.938 363 K CB -0.201 32.296 32.500 -0.005 0.000 0.718 363 K HN 0.367 nan 8.250 nan 0.000 0.442 364 E N 0.754 120.967 120.200 0.022 0.000 2.070 364 E HA -0.117 4.233 4.350 0.001 0.000 0.249 364 E C -1.321 175.347 176.600 0.113 0.000 1.247 364 E CA 0.502 56.898 56.400 -0.006 0.000 1.009 364 E CB -0.558 29.097 29.700 -0.074 0.000 1.093 364 E HN 0.036 nan 8.360 nan 0.000 0.443 365 F N 2.658 122.502 119.950 -0.177 0.000 3.181 365 F HA 0.117 4.645 4.527 0.001 0.000 0.418 365 F C -0.654 175.094 175.800 -0.087 0.000 1.117 365 F CA -0.574 57.347 58.000 -0.131 0.000 1.255 365 F CB 0.301 39.250 39.000 -0.086 0.000 2.615 365 F HN 0.368 nan 8.300 nan 0.000 0.640 366 E N 0.000 120.150 120.200 -0.083 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 366 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440