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 3fv3_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSISLSLINE GPSYASKVSV GSNKQQQTVI IDTGSSDFWV VDSNAQcGKG DATA SEQUENCE VDcKSSGTFT PSSSSSYKNL GAAFTIRYGD GSTSQGTWGK DTVTINGVSI DATA SEQUENCE TGQQIADVTQ TSVDQGILGI GYTSNEAVYD TSGRQTTPNY DNVPVTLKKQ DATA SEQUENCE GKIRTNAYSL YLNSPSAETG TIIFGGVDNA KYSGKLVAEQ VTSSQALTIS DATA SEQUENCE LASVNLKGSS FSFGDGALLD SGTTLTYFPS DFAAQLADKA GARLVQVARD DATA SEQUENCE QYLYFIDcNT DTSGTTVFNF GNGAKITVPN TEYVYQNGDG TcLWGIQPSD DATA SEQUENCE DTILGDNFLR HAYLLYNLDA NTISIAQVKY TTDSSISAV 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.054 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 S N -0.063 115.673 115.700 0.059 0.000 2.599 2 S HA 0.866 5.329 4.470 -0.012 0.000 0.287 2 S C -0.704 173.950 174.600 0.091 0.000 1.105 2 S CA -0.796 57.454 58.200 0.083 0.000 0.899 2 S CB 1.758 65.002 63.200 0.072 0.000 1.100 2 S HN 0.392 nan 8.310 nan 0.000 0.482 3 I N 2.001 122.654 120.570 0.139 0.000 2.439 3 I HA 0.321 4.484 4.170 -0.012 0.000 0.283 3 I C -0.302 175.905 176.117 0.150 0.000 1.023 3 I CA -0.417 60.971 61.300 0.147 0.000 1.100 3 I CB 1.993 40.101 38.000 0.181 0.000 1.238 3 I HN 0.575 nan 8.210 nan 0.000 0.445 4 S N 6.438 122.191 115.700 0.088 0.000 2.513 4 S HA 0.573 5.036 4.470 -0.012 0.000 0.276 4 S C -0.555 174.083 174.600 0.063 0.000 1.254 4 S CA -0.358 57.875 58.200 0.056 0.000 1.053 4 S CB 1.178 64.401 63.200 0.038 0.000 0.958 4 S HN 0.379 nan 8.310 nan 0.000 0.491 5 L N 3.206 124.452 121.223 0.038 0.000 2.409 5 L HA 0.522 4.854 4.340 -0.012 0.000 0.272 5 L C -0.030 176.845 176.870 0.009 0.000 0.980 5 L CA -0.183 54.681 54.840 0.040 0.000 0.826 5 L CB 1.914 44.028 42.059 0.092 0.000 1.268 5 L HN 0.592 nan 8.230 nan 0.000 0.407 6 S N 4.920 120.631 115.700 0.019 0.000 2.533 6 S HA 0.477 4.940 4.470 -0.012 0.000 0.282 6 S C -0.342 174.268 174.600 0.017 0.000 1.304 6 S CA -0.286 57.928 58.200 0.023 0.000 1.063 6 S CB -0.091 63.123 63.200 0.025 0.000 0.881 6 S HN 0.570 nan 8.310 nan 0.000 0.493 7 L N 6.076 127.319 121.223 0.033 0.000 2.280 7 L HA 0.492 4.825 4.340 -0.012 0.000 0.287 7 L C -0.398 176.543 176.870 0.119 0.000 1.023 7 L CA -0.557 54.327 54.840 0.072 0.000 0.819 7 L CB 1.171 43.264 42.059 0.056 0.000 1.212 7 L HN 0.596 nan 8.230 nan 0.000 0.420 8 I N 3.242 123.853 120.570 0.068 0.000 2.352 8 I HA 0.080 4.243 4.170 -0.012 0.000 0.290 8 I C 0.551 176.606 176.117 -0.104 0.000 1.036 8 I CA -0.211 61.087 61.300 -0.003 0.000 1.336 8 I CB 0.640 38.618 38.000 -0.036 0.000 1.407 8 I HN 0.520 nan 8.210 nan 0.000 0.497 9 N N 6.689 125.282 118.700 -0.178 0.000 2.466 9 N HA -0.000 4.732 4.740 -0.012 0.000 0.263 9 N C 0.503 175.778 175.510 -0.391 0.000 1.178 9 N CA 0.281 53.014 53.050 -0.528 0.000 0.983 9 N CB 0.358 38.677 38.487 -0.279 0.000 1.331 9 N HN 0.521 nan 8.380 nan 0.000 0.500 10 E N 1.823 121.766 120.200 -0.428 0.000 2.465 10 E HA 0.149 4.492 4.350 -0.012 0.000 0.191 10 E C 1.025 177.501 176.600 -0.206 0.000 1.053 10 E CA 0.172 56.426 56.400 -0.242 0.000 0.869 10 E CB 0.267 29.860 29.700 -0.178 0.000 0.977 10 E HN 0.802 nan 8.360 nan 0.000 0.483 11 G N 2.255 110.898 108.800 -0.262 0.000 3.355 11 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.247 11 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.247 11 G C -1.546 173.300 174.900 -0.090 0.000 1.818 11 G CA -0.000 45.013 45.100 -0.146 0.000 1.309 11 G HN 0.211 nan 8.290 nan 0.000 0.546 12 P HA 0.283 nan 4.420 nan 0.000 0.229 12 P C 0.618 177.903 177.300 -0.024 0.000 1.160 12 P CA 2.088 65.207 63.100 0.031 0.000 0.777 12 P CB 0.542 32.272 31.700 0.050 0.000 0.814 13 S N -1.921 113.715 115.700 -0.108 0.000 2.656 13 S HA 0.580 5.043 4.470 -0.012 0.000 0.273 13 S C -2.000 172.465 174.600 -0.224 0.000 1.168 13 S CA -0.639 57.521 58.200 -0.065 0.000 0.817 13 S CB 0.655 63.829 63.200 -0.043 0.000 1.146 13 S HN -0.138 nan 8.310 nan 0.000 0.475 14 Y N 0.641 120.892 120.300 -0.082 0.000 2.376 14 Y HA 0.739 5.282 4.550 -0.012 0.000 0.340 14 Y C 0.358 176.198 175.900 -0.101 0.000 0.965 14 Y CA -0.522 57.523 58.100 -0.091 0.000 1.078 14 Y CB 2.043 40.441 38.460 -0.104 0.000 1.193 14 Y HN 0.829 nan 8.280 nan 0.000 0.452 15 A N 1.658 124.490 122.820 0.020 0.000 2.423 15 A HA 0.920 5.233 4.320 -0.012 0.000 0.304 15 A C -0.993 176.577 177.584 -0.023 0.000 1.104 15 A CA -0.695 51.325 52.037 -0.030 0.000 0.757 15 A CB 1.609 20.574 19.000 -0.059 0.000 1.313 15 A HN 0.564 nan 8.150 nan 0.000 0.423 16 S N 0.007 115.680 115.700 -0.046 0.000 2.569 16 S HA 0.437 4.900 4.470 -0.012 0.000 0.280 16 S C -0.881 173.694 174.600 -0.041 0.000 1.111 16 S CA -0.718 57.459 58.200 -0.038 0.000 0.887 16 S CB 1.605 64.778 63.200 -0.045 0.000 1.095 16 S HN 0.581 nan 8.310 nan 0.000 0.476 17 K N 1.798 122.184 120.400 -0.024 0.000 2.349 17 K HA 0.435 4.748 4.320 -0.012 0.000 0.288 17 K C -0.632 175.956 176.600 -0.020 0.000 1.058 17 K CA -0.242 56.037 56.287 -0.014 0.000 0.953 17 K CB 0.939 33.437 32.500 -0.003 0.000 0.997 17 K HN 0.372 nan 8.250 nan 0.000 0.477 18 V N 1.109 121.016 119.914 -0.012 0.000 2.709 18 V HA 0.454 4.567 4.120 -0.012 0.000 0.308 18 V C -0.930 175.191 176.094 0.046 0.000 1.062 18 V CA -0.454 61.840 62.300 -0.010 0.000 0.901 18 V CB 2.201 33.965 31.823 -0.098 0.000 1.003 18 V HN 0.683 nan 8.190 nan 0.000 0.425 19 S N 4.440 120.165 115.700 0.042 0.000 2.525 19 S HA 0.858 5.321 4.470 -0.012 0.000 0.290 19 S C -0.564 174.075 174.600 0.065 0.000 1.152 19 S CA -0.562 57.674 58.200 0.059 0.000 1.072 19 S CB 1.642 64.871 63.200 0.048 0.000 1.027 19 S HN 0.903 nan 8.310 nan 0.000 0.500 20 V N 1.361 121.312 119.914 0.062 0.000 2.735 20 V HA 0.941 5.054 4.120 -0.012 0.000 0.310 20 V C 0.392 176.581 176.094 0.159 0.000 1.061 20 V CA -0.143 62.153 62.300 -0.006 0.000 0.913 20 V CB 1.115 32.720 31.823 -0.363 0.000 1.005 20 V HN 1.290 nan 8.190 nan 0.000 0.428 21 G N 2.876 111.780 108.800 0.174 0.000 2.699 21 G HA2 -0.031 3.922 3.960 -0.012 0.000 0.686 21 G HA3 -0.031 3.922 3.960 -0.012 0.000 0.686 21 G C 0.601 175.597 174.900 0.160 0.000 1.301 21 G CA 0.166 45.432 45.100 0.277 0.000 0.816 21 G HN 1.651 nan 8.290 nan 0.000 0.595 22 S N -0.257 115.526 115.700 0.138 0.000 2.440 22 S HA -0.166 4.297 4.470 -0.012 0.000 0.238 22 S C 1.588 176.230 174.600 0.069 0.000 1.010 22 S CA 1.847 60.099 58.200 0.087 0.000 0.972 22 S CB -0.235 63.009 63.200 0.074 0.000 0.774 22 S HN 1.692 nan 8.310 nan 0.000 0.501 23 N N 0.891 119.638 118.700 0.077 0.000 2.251 23 N HA 0.094 4.827 4.740 -0.012 0.000 0.217 23 N C -0.567 174.982 175.510 0.066 0.000 1.124 23 N CA -0.194 52.889 53.050 0.055 0.000 0.843 23 N CB -0.574 37.931 38.487 0.030 0.000 1.024 23 N HN 0.397 nan 8.380 nan 0.000 0.501 24 K N 1.032 121.483 120.400 0.085 0.000 3.777 24 K HA -0.225 4.087 4.320 -0.012 0.000 0.276 24 K C -0.812 175.840 176.600 0.087 0.000 0.877 24 K CA 0.545 56.881 56.287 0.081 0.000 0.724 24 K CB -1.286 31.246 32.500 0.054 0.000 1.589 24 K HN 0.567 nan 8.250 nan 0.000 0.444 25 Q N 1.587 121.468 119.800 0.135 0.000 2.281 25 Q HA 0.012 4.345 4.340 -0.012 0.000 0.267 25 Q C 0.200 176.270 176.000 0.116 0.000 1.053 25 Q CA 0.019 55.904 55.803 0.137 0.000 0.905 25 Q CB 0.910 29.788 28.738 0.233 0.000 1.195 25 Q HN 0.279 nan 8.270 nan 0.000 0.398 26 Q N 3.254 123.099 119.800 0.075 0.000 2.297 26 Q HA -0.001 4.332 4.340 -0.012 0.000 0.267 26 Q C -0.837 175.197 176.000 0.056 0.000 1.006 26 Q CA 0.028 55.865 55.803 0.056 0.000 0.896 26 Q CB 0.633 29.392 28.738 0.035 0.000 1.186 26 Q HN 0.433 nan 8.270 nan 0.000 0.392 27 Q N 2.832 122.665 119.800 0.054 0.000 2.342 27 Q HA 0.376 4.709 4.340 -0.012 0.000 0.267 27 Q C -1.023 174.988 176.000 0.017 0.000 1.038 27 Q CA -0.518 55.310 55.803 0.042 0.000 0.832 27 Q CB 2.202 30.975 28.738 0.058 0.000 1.323 27 Q HN 0.564 nan 8.270 nan 0.000 0.448 28 T N 1.826 116.377 114.554 -0.005 0.000 2.770 28 T HA 0.497 4.840 4.350 -0.012 0.000 0.297 28 T C 0.112 174.779 174.700 -0.055 0.000 0.997 28 T CA -0.526 61.558 62.100 -0.027 0.000 0.949 28 T CB 0.410 69.263 68.868 -0.026 0.000 0.941 28 T HN 0.439 nan 8.240 nan 0.000 0.457 29 V N 1.406 121.278 119.914 -0.072 0.000 2.914 29 V HA 0.675 4.788 4.120 -0.012 0.000 0.314 29 V C -0.206 175.809 176.094 -0.132 0.000 1.084 29 V CA -1.453 60.775 62.300 -0.120 0.000 0.963 29 V CB 1.532 33.305 31.823 -0.084 0.000 1.025 29 V HN 0.768 nan 8.190 nan 0.000 0.432 30 I N 4.058 124.532 120.570 -0.160 0.000 2.533 30 I HA 0.182 4.345 4.170 -0.012 0.000 0.284 30 I C -0.068 175.966 176.117 -0.138 0.000 1.109 30 I CA -0.077 61.146 61.300 -0.129 0.000 1.412 30 I CB 0.727 38.645 38.000 -0.138 0.000 1.396 30 I HN 0.437 nan 8.210 nan 0.000 0.543 31 I N 5.914 126.416 120.570 -0.112 0.000 2.379 31 I HA 0.114 4.277 4.170 -0.012 0.000 0.290 31 I C -0.140 175.887 176.117 -0.151 0.000 1.063 31 I CA 0.269 61.478 61.300 -0.152 0.000 1.351 31 I CB 0.437 38.341 38.000 -0.160 0.000 1.410 31 I HN 0.518 nan 8.210 nan 0.000 0.505 32 D N 4.284 124.590 120.400 -0.157 0.000 2.421 32 D HA 0.166 4.799 4.640 -0.012 0.000 0.254 32 D C 1.125 177.350 176.300 -0.125 0.000 1.238 32 D CA -0.350 53.583 54.000 -0.112 0.000 0.919 32 D CB 1.239 42.003 40.800 -0.059 0.000 1.152 32 D HN 0.610 nan 8.370 nan 0.000 0.552 33 T N -0.199 114.251 114.554 -0.173 0.000 3.051 33 T HA 0.037 4.380 4.350 -0.012 0.000 0.269 33 T C 1.656 176.332 174.700 -0.041 0.000 1.127 33 T CA 0.705 62.696 62.100 -0.182 0.000 1.107 33 T CB 0.074 68.741 68.868 -0.336 0.000 0.898 33 T HN 0.309 nan 8.240 nan 0.000 0.517 34 G N 0.859 109.664 108.800 0.007 0.000 3.042 34 G HA2 0.379 4.332 3.960 -0.012 0.000 0.212 34 G HA3 0.379 4.332 3.960 -0.012 0.000 0.212 34 G C 0.503 175.487 174.900 0.140 0.000 1.166 34 G CA 0.204 45.346 45.100 0.071 0.000 0.767 34 G HN 0.777 nan 8.290 nan 0.000 0.546 35 S N -1.942 113.852 115.700 0.157 0.000 2.732 35 S HA 0.683 5.146 4.470 -0.012 0.000 0.293 35 S C 0.102 174.824 174.600 0.203 0.000 1.159 35 S CA -0.258 58.091 58.200 0.249 0.000 0.847 35 S CB 1.979 65.441 63.200 0.437 0.000 1.169 35 S HN -0.101 nan 8.310 nan 0.000 0.501 36 S N 0.026 115.881 115.700 0.258 0.000 2.787 36 S HA 0.344 4.807 4.470 -0.012 0.000 0.255 36 S C -1.037 173.736 174.600 0.287 0.000 1.051 36 S CA -0.448 57.879 58.200 0.210 0.000 1.124 36 S CB 0.028 63.330 63.200 0.171 0.000 1.104 36 S HN 0.704 nan 8.310 nan 0.000 0.623 37 D N 1.146 121.796 120.400 0.417 0.000 2.248 37 D HA 0.319 4.952 4.640 -0.012 0.000 0.246 37 D C -1.359 175.223 176.300 0.470 0.000 1.027 37 D CA -0.354 53.965 54.000 0.532 0.000 0.853 37 D CB 1.614 42.798 40.800 0.640 0.000 1.243 37 D HN 0.073 nan 8.370 nan 0.000 0.462 38 F N 4.440 124.511 119.950 0.203 0.000 2.391 38 F HA 0.351 4.871 4.527 -0.010 0.000 0.359 38 F C -0.771 175.030 175.800 0.002 0.000 1.122 38 F CA -1.419 56.600 58.000 0.032 0.000 1.120 38 F CB 0.396 39.393 39.000 -0.006 0.000 1.142 38 F HN 0.331 nan 8.300 nan 0.000 0.483 39 W N 7.562 128.790 121.300 -0.120 0.000 2.864 39 W HA 0.735 5.394 4.660 -0.002 0.000 0.343 39 W C -1.840 174.471 176.519 -0.346 0.000 1.109 39 W CA -1.411 55.684 57.345 -0.417 0.000 1.192 39 W CB 0.649 29.888 29.460 -0.369 0.000 1.426 39 W HN 0.501 nan 8.180 nan 0.000 0.529 40 V N -0.095 119.770 119.914 -0.082 0.000 2.960 40 V HA 0.690 4.803 4.120 -0.012 0.000 0.315 40 V C -0.633 175.615 176.094 0.256 0.000 1.087 40 V CA -1.222 61.025 62.300 -0.089 0.000 0.982 40 V CB 1.124 32.774 31.823 -0.287 0.000 1.039 40 V HN 0.402 nan 8.190 nan 0.000 0.437 41 V N 2.830 122.871 119.914 0.211 0.000 2.427 41 V HA 0.202 4.315 4.120 -0.012 0.000 0.268 41 V C 0.588 176.781 176.094 0.165 0.000 1.046 41 V CA 0.033 62.488 62.300 0.258 0.000 0.970 41 V CB 0.606 32.552 31.823 0.206 0.000 1.001 41 V HN 1.046 nan 8.190 nan 0.000 0.476 42 D N 3.621 124.099 120.400 0.131 0.000 2.443 42 D HA -0.027 4.606 4.640 -0.012 0.000 0.239 42 D C 1.409 177.725 176.300 0.027 0.000 1.136 42 D CA 0.550 54.587 54.000 0.062 0.000 0.879 42 D CB 1.393 42.205 40.800 0.019 0.000 1.195 42 D HN 0.677 nan 8.370 nan 0.000 0.443 43 S N 2.756 118.441 115.700 -0.024 0.000 2.419 43 S HA -0.204 4.259 4.470 -0.012 0.000 0.235 43 S C 1.319 175.904 174.600 -0.025 0.000 1.019 43 S CA 0.729 58.910 58.200 -0.031 0.000 0.982 43 S CB -0.029 63.127 63.200 -0.074 0.000 0.789 43 S HN 0.635 nan 8.310 nan 0.000 0.490 44 N N 1.401 120.082 118.700 -0.031 0.000 2.235 44 N HA 0.314 5.047 4.740 -0.012 0.000 0.209 44 N C 0.223 175.727 175.510 -0.010 0.000 1.122 44 N CA 0.120 53.156 53.050 -0.024 0.000 0.845 44 N CB 0.208 38.673 38.487 -0.036 0.000 1.004 44 N HN 0.516 nan 8.380 nan 0.000 0.499 45 A N 1.141 123.964 122.820 0.004 0.000 2.483 45 A HA -0.000 4.313 4.320 -0.012 0.000 0.238 45 A C 0.348 177.938 177.584 0.010 0.000 1.070 45 A CA 0.062 52.107 52.037 0.013 0.000 0.770 45 A CB 0.232 19.257 19.000 0.040 0.000 1.008 45 A HN 0.533 nan 8.150 nan 0.000 0.497 46 Q N 1.727 121.529 119.800 0.003 0.000 2.360 46 Q HA 0.440 4.773 4.340 -0.012 0.000 0.254 46 Q C -0.858 175.147 176.000 0.008 0.000 0.975 46 Q CA -0.520 55.285 55.803 0.002 0.000 0.912 46 Q CB 0.427 29.162 28.738 -0.006 0.000 1.212 46 Q HN 0.726 nan 8.270 nan 0.000 0.452 47 c N 3.670 122.280 118.600 0.018 0.000 2.657 47 c HA 0.573 5.136 4.570 -0.012 0.000 0.404 47 c C 1.394 175.494 174.090 0.017 0.000 1.291 47 c CA -0.270 56.075 56.329 0.027 0.000 2.218 47 c CB -0.068 42.463 42.510 0.036 0.000 2.687 47 c HN 1.012 nan 8.230 nan 0.000 0.634 48 G N 1.095 109.907 108.800 0.020 0.000 2.690 48 G HA2 0.163 4.116 3.960 -0.012 0.000 0.239 48 G HA3 0.163 4.116 3.960 -0.012 0.000 0.239 48 G C -0.165 174.744 174.900 0.016 0.000 1.233 48 G CA -0.395 44.713 45.100 0.014 0.000 0.847 48 G HN 0.906 nan 8.290 nan 0.000 0.588 49 K N 0.191 120.598 120.400 0.012 0.000 2.472 49 K HA 0.274 4.587 4.320 -0.012 0.000 0.280 49 K C 1.408 178.018 176.600 0.017 0.000 1.028 49 K CA 0.989 57.283 56.287 0.012 0.000 1.045 49 K CB -0.215 32.290 32.500 0.009 0.000 0.902 49 K HN 1.194 nan 8.250 nan 0.000 0.478 50 G N 2.197 111.007 108.800 0.017 0.000 2.168 50 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.263 50 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.263 50 G C -0.147 174.768 174.900 0.025 0.000 0.977 50 G CA 0.293 45.404 45.100 0.020 0.000 0.659 50 G HN 0.490 nan 8.290 nan 0.000 0.533 51 V N 0.716 120.646 119.914 0.028 0.000 2.394 51 V HA 0.489 4.602 4.120 -0.012 0.000 0.282 51 V C -0.045 176.070 176.094 0.035 0.000 1.031 51 V CA -0.473 61.849 62.300 0.036 0.000 0.881 51 V CB 1.852 33.703 31.823 0.046 0.000 0.982 51 V HN 0.278 nan 8.190 nan 0.000 0.451 52 D N 3.675 124.096 120.400 0.035 0.000 2.494 52 D HA 0.163 4.796 4.640 -0.012 0.000 0.217 52 D C 0.941 177.267 176.300 0.043 0.000 1.153 52 D CA -0.362 53.657 54.000 0.032 0.000 0.954 52 D CB 0.495 41.309 40.800 0.023 0.000 1.034 52 D HN 0.720 nan 8.370 nan 0.000 0.518 53 c N 2.268 120.901 118.600 0.055 0.000 2.697 53 c HA 0.357 4.919 4.570 -0.012 0.000 0.267 53 c C 1.223 175.358 174.090 0.076 0.000 1.278 53 c CA -0.518 55.860 56.329 0.082 0.000 1.708 53 c CB -0.570 42.007 42.510 0.111 0.000 1.860 53 c HN 0.404 nan 8.230 nan 0.000 0.589 54 K N 1.667 122.098 120.400 0.051 0.000 2.373 54 K HA 0.105 4.418 4.320 -0.012 0.000 0.202 54 K C 1.526 178.142 176.600 0.027 0.000 1.025 54 K CA 0.667 56.979 56.287 0.042 0.000 1.115 54 K CB 0.331 32.850 32.500 0.033 0.000 0.858 54 K HN 0.645 nan 8.250 nan 0.000 0.525 55 S N -0.436 115.278 115.700 0.023 0.000 2.593 55 S HA 0.063 4.526 4.470 -0.012 0.000 0.217 55 S C 1.097 175.701 174.600 0.007 0.000 0.966 55 S CA -0.107 58.101 58.200 0.012 0.000 0.914 55 S CB 0.211 63.416 63.200 0.009 0.000 0.776 55 S HN -0.060 nan 8.310 nan 0.000 0.523 56 S N 1.297 117.003 115.700 0.009 0.000 2.651 56 S HA 0.640 5.102 4.470 -0.012 0.000 0.246 56 S C 0.481 175.084 174.600 0.004 0.000 1.039 56 S CA -0.098 58.101 58.200 -0.002 0.000 1.013 56 S CB 0.317 63.508 63.200 -0.016 0.000 0.861 56 S HN 1.066 nan 8.310 nan 0.000 0.485 57 G N 1.726 110.535 108.800 0.015 0.000 2.788 57 G HA2 0.028 3.981 3.960 -0.012 0.000 0.686 57 G HA3 0.028 3.981 3.960 -0.012 0.000 0.686 57 G C -0.442 174.484 174.900 0.043 0.000 1.147 57 G CA -0.554 44.562 45.100 0.027 0.000 0.755 57 G HN 0.562 nan 8.290 nan 0.000 0.634 58 T N -1.119 113.467 114.554 0.054 0.000 2.906 58 T HA 0.769 5.112 4.350 -0.012 0.000 0.295 58 T C -0.824 173.949 174.700 0.122 0.000 1.075 58 T CA -0.796 61.349 62.100 0.075 0.000 1.005 58 T CB 2.369 71.262 68.868 0.042 0.000 1.136 58 T HN 1.687 nan 8.240 nan 0.000 0.498 59 F N 1.392 121.311 119.950 -0.053 0.000 2.458 59 F HA 0.609 5.128 4.527 -0.014 0.000 0.336 59 F C -0.290 175.442 175.800 -0.113 0.000 1.114 59 F CA -0.686 57.262 58.000 -0.088 0.000 0.987 59 F CB 1.866 40.794 39.000 -0.121 0.000 1.130 59 F HN 0.688 nan 8.300 nan 0.000 0.458 60 T N 8.898 122.955 114.554 -0.829 0.000 2.947 60 T HA 0.233 4.576 4.350 -0.012 0.000 0.337 60 T C -1.997 172.026 174.700 -1.128 0.000 1.139 60 T CA -1.092 60.575 62.100 -0.721 0.000 0.992 60 T CB 1.164 69.802 68.868 -0.382 0.000 1.043 60 T HN 0.381 nan 8.240 nan 0.000 0.498 61 P HA -0.149 nan 4.420 nan 0.000 0.216 61 P C 1.797 178.801 177.300 -0.493 0.000 1.150 61 P CA 0.928 63.400 63.100 -1.046 0.000 0.837 61 P CB 0.078 31.218 31.700 -0.934 0.000 0.786 62 S N -1.950 113.544 115.700 -0.342 0.000 2.447 62 S HA -0.049 4.414 4.470 -0.012 0.000 0.233 62 S C 1.923 176.435 174.600 -0.146 0.000 1.006 62 S CA 1.210 59.307 58.200 -0.172 0.000 0.957 62 S CB -1.241 61.880 63.200 -0.131 0.000 0.773 62 S HN 0.004 nan 8.310 nan 0.000 0.507 63 S N 1.047 116.620 115.700 -0.212 0.000 2.527 63 S HA 0.228 4.691 4.470 -0.012 0.000 0.222 63 S C 0.795 175.340 174.600 -0.092 0.000 0.985 63 S CA 0.174 58.289 58.200 -0.143 0.000 0.921 63 S CB -0.031 63.075 63.200 -0.157 0.000 0.772 63 S HN 0.600 nan 8.310 nan 0.000 0.529 64 S N 1.671 117.313 115.700 -0.097 0.000 2.422 64 S HA 0.242 4.705 4.470 -0.012 0.000 0.298 64 S C 1.228 175.877 174.600 0.081 0.000 1.118 64 S CA -0.456 57.767 58.200 0.039 0.000 1.083 64 S CB 0.904 64.207 63.200 0.172 0.000 0.971 64 S HN 0.357 nan 8.310 nan 0.000 0.478 65 S N 3.574 119.315 115.700 0.069 0.000 2.474 65 S HA -0.091 4.372 4.470 -0.012 0.000 0.235 65 S C 1.503 176.155 174.600 0.088 0.000 0.997 65 S CA 1.034 59.273 58.200 0.064 0.000 0.949 65 S CB -0.464 62.761 63.200 0.042 0.000 0.766 65 S HN 0.869 nan 8.310 nan 0.000 0.517 66 S N -0.984 114.787 115.700 0.119 0.000 2.540 66 S HA 0.248 4.711 4.470 -0.012 0.000 0.218 66 S C 0.168 174.852 174.600 0.141 0.000 0.977 66 S CA -0.736 57.528 58.200 0.106 0.000 0.918 66 S CB -0.727 62.526 63.200 0.088 0.000 0.806 66 S HN 0.510 nan 8.310 nan 0.000 0.496 67 Y N 3.973 124.323 120.300 0.084 0.000 2.526 67 Y HA 0.306 4.849 4.550 -0.013 0.000 0.330 67 Y C -0.004 175.934 175.900 0.062 0.000 1.156 67 Y CA -0.173 57.991 58.100 0.106 0.000 1.419 67 Y CB 0.435 38.991 38.460 0.159 0.000 1.250 67 Y HN -0.018 nan 8.280 nan 0.000 0.540 68 K N 5.627 125.705 120.400 -0.536 0.000 2.307 68 K HA 0.159 4.472 4.320 -0.012 0.000 0.263 68 K C -1.050 175.180 176.600 -0.617 0.000 0.973 68 K CA -0.946 55.106 56.287 -0.391 0.000 0.846 68 K CB 1.383 33.749 32.500 -0.223 0.000 1.100 68 K HN 0.694 nan 8.250 nan 0.000 0.438 69 N N 3.376 121.903 118.700 -0.287 0.000 2.430 69 N HA 0.089 4.822 4.740 -0.012 0.000 0.265 69 N C 0.488 175.956 175.510 -0.070 0.000 1.100 69 N CA -0.105 52.873 53.050 -0.119 0.000 0.961 69 N CB 0.560 39.103 38.487 0.093 0.000 1.075 69 N HN 0.540 nan 8.380 nan 0.000 0.478 70 L N 2.862 124.062 121.223 -0.039 0.000 2.509 70 L HA 0.238 4.571 4.340 -0.012 0.000 0.222 70 L C 1.260 178.149 176.870 0.032 0.000 1.123 70 L CA 0.301 55.133 54.840 -0.013 0.000 0.856 70 L CB -0.441 41.610 42.059 -0.012 0.000 0.985 70 L HN 0.929 nan 8.230 nan 0.000 0.456 71 G N 0.961 109.800 108.800 0.066 0.000 2.249 71 G HA2 -0.235 3.717 3.960 -0.012 0.000 0.273 71 G HA3 -0.235 3.717 3.960 -0.012 0.000 0.273 71 G C 0.140 175.091 174.900 0.085 0.000 1.036 71 G CA 0.350 45.489 45.100 0.066 0.000 0.824 71 G HN 0.516 nan 8.290 nan 0.000 0.504 72 A N -0.801 122.111 122.820 0.154 0.000 2.365 72 A HA 1.018 5.331 4.320 -0.012 0.000 0.318 72 A C 0.373 178.137 177.584 0.300 0.000 1.091 72 A CA 0.383 52.550 52.037 0.217 0.000 0.763 72 A CB 1.538 20.670 19.000 0.221 0.000 1.248 72 A HN 2.034 nan 8.150 nan 0.000 0.442 73 A N 1.003 123.952 122.820 0.216 0.000 2.354 73 A HA 0.618 4.931 4.320 -0.012 0.000 0.269 73 A C -0.631 177.058 177.584 0.174 0.000 1.109 73 A CA -0.137 51.980 52.037 0.134 0.000 0.800 73 A CB 0.015 19.055 19.000 0.065 0.000 1.045 73 A HN 1.427 nan 8.150 nan 0.000 0.489 74 F N 1.567 121.390 119.950 -0.211 0.000 2.495 74 F HA 0.693 5.213 4.527 -0.010 0.000 0.327 74 F C 0.009 175.656 175.800 -0.256 0.000 1.103 74 F CA -0.065 57.705 58.000 -0.384 0.000 0.949 74 F CB 2.176 40.604 39.000 -0.952 0.000 1.142 74 F HN 0.570 nan 8.300 nan 0.000 0.457 75 T N 7.414 121.346 114.554 -1.036 0.000 2.982 75 T HA 0.638 4.981 4.350 -0.012 0.000 0.321 75 T C -1.863 172.215 174.700 -1.036 0.000 1.229 75 T CA -0.483 61.050 62.100 -0.945 0.000 1.044 75 T CB 0.961 69.583 68.868 -0.409 0.000 1.184 75 T HN 0.751 nan 8.240 nan 0.000 0.477 76 I N 3.013 123.033 120.570 -0.917 0.000 2.827 76 I HA 0.698 4.861 4.170 -0.012 0.000 0.298 76 I C -1.278 174.510 176.117 -0.547 0.000 1.235 76 I CA -0.942 59.954 61.300 -0.673 0.000 1.021 76 I CB 1.960 39.549 38.000 -0.685 0.000 1.259 76 I HN 0.683 nan 8.210 nan 0.000 0.427 77 R N 5.142 125.363 120.500 -0.465 0.000 2.575 77 R HA 0.506 4.838 4.340 -0.012 0.000 0.293 77 R C -1.998 174.099 176.300 -0.337 0.000 0.983 77 R CA -0.390 55.518 56.100 -0.319 0.000 0.887 77 R CB 1.425 31.625 30.300 -0.167 0.000 1.184 77 R HN 0.538 nan 8.270 nan 0.000 0.445 78 Y N 0.855 121.159 120.300 0.007 0.000 2.480 78 Y HA 0.334 4.877 4.550 -0.013 0.000 0.323 78 Y C 1.660 177.558 175.900 -0.003 0.000 1.267 78 Y CA 0.245 58.361 58.100 0.026 0.000 1.336 78 Y CB 1.291 39.786 38.460 0.057 0.000 1.361 78 Y HN 0.839 nan 8.280 nan 0.000 0.518 79 G N -0.063 108.841 108.800 0.174 0.000 2.450 79 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.220 79 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.220 79 G C 0.817 175.720 174.900 0.006 0.000 1.130 79 G CA 1.219 46.341 45.100 0.035 0.000 0.760 79 G HN 0.772 nan 8.290 nan 0.000 0.557 80 D N -1.081 119.341 120.400 0.038 0.000 2.349 80 D HA 0.259 4.892 4.640 -0.012 0.000 0.224 80 D C 1.720 178.051 176.300 0.051 0.000 1.029 80 D CA 0.743 54.757 54.000 0.023 0.000 0.879 80 D CB -0.386 40.423 40.800 0.016 0.000 0.906 80 D HN 0.479 nan 8.370 nan 0.000 0.528 81 G N 0.015 108.855 108.800 0.068 0.000 2.217 81 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.246 81 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.246 81 G C 0.477 175.417 174.900 0.068 0.000 0.990 81 G CA 0.324 45.455 45.100 0.052 0.000 0.627 81 G HN 0.837 nan 8.290 nan 0.000 0.522 82 S N 0.269 116.042 115.700 0.122 0.000 2.584 82 S HA 0.662 5.125 4.470 -0.012 0.000 0.270 82 S C 0.234 174.930 174.600 0.160 0.000 1.346 82 S CA 0.958 59.245 58.200 0.144 0.000 1.018 82 S CB 1.763 65.067 63.200 0.174 0.000 0.899 82 S HN 1.817 nan 8.310 nan 0.000 0.542 83 T N -1.493 113.108 114.554 0.079 0.000 2.883 83 T HA 0.754 5.096 4.350 -0.012 0.000 0.301 83 T C -0.761 173.862 174.700 -0.128 0.000 1.158 83 T CA -0.803 61.264 62.100 -0.055 0.000 1.007 83 T CB 1.548 70.353 68.868 -0.106 0.000 1.186 83 T HN 0.641 nan 8.240 nan 0.000 0.499 84 S N 0.704 116.213 115.700 -0.318 0.000 2.546 84 S HA 0.623 5.086 4.470 -0.012 0.000 0.274 84 S C -1.392 172.910 174.600 -0.496 0.000 1.121 84 S CA -0.876 57.039 58.200 -0.476 0.000 0.887 84 S CB 1.968 64.605 63.200 -0.939 0.000 1.094 84 S HN 0.771 nan 8.310 nan 0.000 0.474 85 Q N 0.414 120.005 119.800 -0.348 0.000 2.331 85 Q HA 0.727 5.059 4.340 -0.012 0.000 0.272 85 Q C -0.129 175.795 176.000 -0.128 0.000 1.062 85 Q CA -0.855 54.783 55.803 -0.275 0.000 0.806 85 Q CB 2.509 31.127 28.738 -0.201 0.000 1.312 85 Q HN 0.894 nan 8.270 nan 0.000 0.431 86 G N 0.529 109.306 108.800 -0.038 0.000 2.604 86 G HA2 0.483 4.436 3.960 -0.012 0.000 0.242 86 G HA3 0.483 4.436 3.960 -0.012 0.000 0.242 86 G C -1.307 173.578 174.900 -0.024 0.000 1.208 86 G CA -0.298 44.791 45.100 -0.018 0.000 0.912 86 G HN 0.394 nan 8.290 nan 0.000 0.502 87 T N 0.196 114.718 114.554 -0.054 0.000 2.876 87 T HA 0.482 4.825 4.350 -0.012 0.000 0.289 87 T C -1.201 173.437 174.700 -0.103 0.000 1.014 87 T CA -0.222 61.864 62.100 -0.022 0.000 0.986 87 T CB 1.738 70.646 68.868 0.067 0.000 1.021 87 T HN 0.407 nan 8.240 nan 0.000 0.458 88 W N 1.329 122.630 121.300 0.002 0.000 2.190 88 W HA 0.526 5.181 4.660 -0.008 0.000 0.330 88 W C 0.939 177.401 176.519 -0.094 0.000 1.299 88 W CA 0.234 57.518 57.345 -0.102 0.000 1.215 88 W CB 0.637 30.010 29.460 -0.145 0.000 1.147 88 W HN 0.936 nan 8.180 nan 0.000 0.563 89 G N 1.552 110.435 108.800 0.139 0.000 2.727 89 G HA2 0.715 4.668 3.960 -0.012 0.000 0.289 89 G HA3 0.715 4.668 3.960 -0.012 0.000 0.289 89 G C -1.752 173.035 174.900 -0.189 0.000 1.418 89 G CA -1.132 43.874 45.100 -0.157 0.000 0.818 89 G HN 0.296 nan 8.290 nan 0.000 0.486 90 K N -0.030 120.142 120.400 -0.381 0.000 2.422 90 K HA 0.620 4.933 4.320 -0.012 0.000 0.251 90 K C -1.688 174.808 176.600 -0.172 0.000 0.933 90 K CA -0.767 55.397 56.287 -0.205 0.000 0.798 90 K CB 2.703 35.108 32.500 -0.158 0.000 1.238 90 K HN 0.473 nan 8.250 nan 0.000 0.428 91 D N -0.223 120.158 120.400 -0.031 0.000 2.692 91 D HA 0.178 4.811 4.640 -0.012 0.000 0.290 91 D C -1.193 175.129 176.300 0.037 0.000 1.281 91 D CA -0.349 53.684 54.000 0.056 0.000 0.804 91 D CB 2.138 43.058 40.800 0.199 0.000 1.331 91 D HN 0.329 nan 8.370 nan 0.000 0.432 92 T N 0.603 115.193 114.554 0.059 0.000 2.834 92 T HA 0.405 4.748 4.350 -0.012 0.000 0.298 92 T C -0.038 174.687 174.700 0.043 0.000 0.966 92 T CA -0.156 61.971 62.100 0.046 0.000 1.141 92 T CB 0.535 69.433 68.868 0.051 0.000 0.905 92 T HN 0.093 nan 8.240 nan 0.000 0.535 93 V N 4.414 124.352 119.914 0.041 0.000 2.448 93 V HA 0.453 4.565 4.120 -0.012 0.000 0.295 93 V C 0.200 176.301 176.094 0.012 0.000 1.025 93 V CA -0.753 61.581 62.300 0.056 0.000 0.859 93 V CB 2.050 33.938 31.823 0.109 0.000 0.988 93 V HN 0.969 nan 8.190 nan 0.000 0.431 94 T N 6.339 120.900 114.554 0.011 0.000 2.792 94 T HA 0.698 5.041 4.350 -0.012 0.000 0.280 94 T C -0.431 174.251 174.700 -0.029 0.000 0.990 94 T CA -0.181 61.915 62.100 -0.008 0.000 0.960 94 T CB 1.124 69.999 68.868 0.011 0.000 0.939 94 T HN 0.396 nan 8.240 nan 0.000 0.439 95 I N 3.403 123.944 120.570 -0.049 0.000 2.439 95 I HA 0.321 4.483 4.170 -0.012 0.000 0.283 95 I C 0.296 176.406 176.117 -0.011 0.000 1.023 95 I CA -0.826 60.443 61.300 -0.053 0.000 1.100 95 I CB 1.367 39.295 38.000 -0.120 0.000 1.238 95 I HN 0.601 nan 8.210 nan 0.000 0.445 96 N N 5.375 124.077 118.700 0.005 0.000 2.699 96 N HA -0.227 4.506 4.740 -0.012 0.000 0.256 96 N C 0.871 176.389 175.510 0.014 0.000 0.993 96 N CA 1.420 54.480 53.050 0.017 0.000 0.759 96 N CB -0.619 37.887 38.487 0.033 0.000 0.906 96 N HN 1.123 nan 8.380 nan 0.000 0.541 97 G N -2.479 106.326 108.800 0.008 0.000 2.199 97 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.254 97 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.254 97 G C 0.021 174.924 174.900 0.005 0.000 0.982 97 G CA 0.319 45.424 45.100 0.009 0.000 0.632 97 G HN 0.815 nan 8.290 nan 0.000 0.529 98 V N 1.643 121.556 119.914 -0.002 0.000 2.394 98 V HA 0.657 4.770 4.120 -0.012 0.000 0.282 98 V C 0.393 176.475 176.094 -0.019 0.000 1.031 98 V CA -0.179 62.115 62.300 -0.009 0.000 0.881 98 V CB 1.670 33.486 31.823 -0.011 0.000 0.982 98 V HN 0.292 nan 8.190 nan 0.000 0.451 99 S N 5.849 121.542 115.700 -0.011 0.000 2.462 99 S HA 0.697 5.160 4.470 -0.012 0.000 0.294 99 S C -0.247 174.345 174.600 -0.014 0.000 1.144 99 S CA -0.469 57.725 58.200 -0.009 0.000 1.088 99 S CB 0.940 64.142 63.200 0.005 0.000 1.009 99 S HN 0.652 nan 8.310 nan 0.000 0.484 100 I N 0.953 121.512 120.570 -0.018 0.000 2.441 100 I HA 0.636 4.799 4.170 -0.012 0.000 0.295 100 I C 0.174 176.293 176.117 0.003 0.000 0.994 100 I CA -0.767 60.525 61.300 -0.013 0.000 1.144 100 I CB 1.737 39.720 38.000 -0.028 0.000 1.314 100 I HN 0.495 nan 8.210 nan 0.000 0.445 101 T N 0.780 115.337 114.554 0.005 0.000 2.922 101 T HA 0.563 4.906 4.350 -0.012 0.000 0.285 101 T C 0.991 175.695 174.700 0.007 0.000 1.005 101 T CA 0.006 62.111 62.100 0.010 0.000 1.061 101 T CB 1.350 70.222 68.868 0.008 0.000 1.007 101 T HN 1.503 nan 8.240 nan 0.000 0.502 102 G N 1.057 109.859 108.800 0.003 0.000 2.249 102 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.273 102 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.273 102 G C -0.049 174.849 174.900 -0.003 0.000 1.036 102 G CA 0.385 45.479 45.100 -0.011 0.000 0.824 102 G HN 1.068 nan 8.290 nan 0.000 0.504 103 Q N 0.114 119.924 119.800 0.016 0.000 2.296 103 Q HA 0.460 4.793 4.340 -0.012 0.000 0.262 103 Q C 0.565 176.585 176.000 0.033 0.000 0.981 103 Q CA -0.086 55.747 55.803 0.049 0.000 0.905 103 Q CB 0.586 29.372 28.738 0.080 0.000 1.186 103 Q HN 0.584 nan 8.270 nan 0.000 0.399 104 Q N 4.448 124.273 119.800 0.041 0.000 2.313 104 Q HA 0.423 4.756 4.340 -0.012 0.000 0.266 104 Q C -0.598 175.438 176.000 0.061 0.000 0.989 104 Q CA -0.116 55.659 55.803 -0.047 0.000 0.890 104 Q CB 0.305 28.850 28.738 -0.321 0.000 1.200 104 Q HN 0.749 nan 8.270 nan 0.000 0.396 105 I N -0.605 119.993 120.570 0.046 0.000 3.191 105 I HA 0.864 5.027 4.170 -0.012 0.000 0.313 105 I C -1.547 174.470 176.117 -0.167 0.000 1.193 105 I CA -1.460 59.803 61.300 -0.062 0.000 0.968 105 I CB 2.059 39.864 38.000 -0.325 0.000 1.262 105 I HN 0.564 nan 8.210 nan 0.000 0.456 106 A N 1.717 124.227 122.820 -0.515 0.000 2.303 106 A HA 0.527 4.840 4.320 -0.012 0.000 0.320 106 A C -1.126 176.255 177.584 -0.338 0.000 1.192 106 A CA -0.323 51.253 52.037 -0.768 0.000 0.821 106 A CB 0.871 18.735 19.000 -1.894 0.000 1.188 106 A HN 0.768 nan 8.150 nan 0.000 0.492 107 D N 2.615 122.922 120.400 -0.155 0.000 2.393 107 D HA 0.362 4.995 4.640 -0.012 0.000 0.232 107 D C -0.647 175.645 176.300 -0.013 0.000 1.192 107 D CA 0.215 54.213 54.000 -0.004 0.000 0.882 107 D CB 0.700 41.554 40.800 0.089 0.000 1.038 107 D HN 0.147 nan 8.370 nan 0.000 0.499 108 V N 4.058 123.998 119.914 0.043 0.000 2.406 108 V HA 0.217 4.330 4.120 -0.012 0.000 0.272 108 V C 1.476 177.579 176.094 0.015 0.000 1.043 108 V CA 0.048 62.348 62.300 0.001 0.000 0.915 108 V CB 1.298 33.073 31.823 -0.079 0.000 0.988 108 V HN 0.809 nan 8.190 nan 0.000 0.466 109 T N 1.044 115.585 114.554 -0.022 0.000 3.023 109 T HA 0.218 4.561 4.350 -0.012 0.000 0.253 109 T C 0.260 174.945 174.700 -0.025 0.000 1.038 109 T CA -0.164 61.928 62.100 -0.014 0.000 0.962 109 T CB 0.034 68.892 68.868 -0.017 0.000 1.018 109 T HN 0.731 nan 8.240 nan 0.000 0.521 110 Q N 0.016 119.783 119.800 -0.055 0.000 2.309 110 Q HA 0.676 5.009 4.340 -0.012 0.000 0.273 110 Q C -1.530 174.414 176.000 -0.095 0.000 1.040 110 Q CA -0.921 54.849 55.803 -0.056 0.000 0.834 110 Q CB 2.229 30.933 28.738 -0.056 0.000 1.345 110 Q HN 0.040 nan 8.270 nan 0.000 0.414 111 T N -0.092 114.433 114.554 -0.049 0.000 3.012 111 T HA 0.352 4.695 4.350 -0.012 0.000 0.330 111 T C -0.341 174.374 174.700 0.025 0.000 1.321 111 T CA 0.099 62.170 62.100 -0.049 0.000 1.067 111 T CB 1.663 70.506 68.868 -0.041 0.000 1.235 111 T HN 0.743 nan 8.240 nan 0.000 0.479 112 S N 2.020 117.744 115.700 0.039 0.000 2.554 112 S HA 0.348 4.811 4.470 -0.012 0.000 0.226 112 S C 0.415 175.080 174.600 0.108 0.000 0.980 112 S CA -0.311 57.926 58.200 0.063 0.000 0.939 112 S CB -0.049 63.176 63.200 0.043 0.000 0.832 112 S HN 0.534 nan 8.310 nan 0.000 0.486 113 V N 2.809 122.828 119.914 0.175 0.000 2.607 113 V HA 0.247 4.359 4.120 -0.012 0.000 0.289 113 V C 0.774 176.988 176.094 0.200 0.000 1.053 113 V CA -0.504 61.931 62.300 0.225 0.000 0.996 113 V CB 1.087 33.159 31.823 0.415 0.000 0.995 113 V HN 0.226 nan 8.190 nan 0.000 0.476 114 D N 1.698 122.171 120.400 0.122 0.000 2.264 114 D HA -0.029 4.604 4.640 -0.012 0.000 0.208 114 D C 0.838 177.186 176.300 0.080 0.000 0.966 114 D CA 0.977 55.027 54.000 0.083 0.000 0.864 114 D CB 0.292 41.116 40.800 0.039 0.000 0.933 114 D HN 0.844 nan 8.370 nan 0.000 0.499 115 Q N -1.434 118.412 119.800 0.077 0.000 2.630 115 Q HA 0.510 4.843 4.340 -0.012 0.000 0.295 115 Q C -0.083 175.785 176.000 -0.221 0.000 0.944 115 Q CA -1.077 54.717 55.803 -0.016 0.000 0.766 115 Q CB 0.796 29.498 28.738 -0.060 0.000 1.471 115 Q HN -0.064 nan 8.270 nan 0.000 0.416 116 G N 0.521 109.063 108.800 -0.430 0.000 2.664 116 G HA2 0.453 4.405 3.960 -0.012 0.000 0.242 116 G HA3 0.453 4.405 3.960 -0.012 0.000 0.242 116 G C -0.527 173.847 174.900 -0.877 0.000 1.225 116 G CA -0.504 43.954 45.100 -1.071 0.000 0.849 116 G HN 0.478 nan 8.290 nan 0.000 0.581 117 I N 0.285 120.151 120.570 -1.173 0.000 2.499 117 I HA 0.157 4.320 4.170 -0.012 0.000 0.288 117 I C -0.912 175.086 176.117 -0.198 0.000 1.048 117 I CA -0.801 60.178 61.300 -0.536 0.000 1.062 117 I CB 2.259 40.070 38.000 -0.315 0.000 1.238 117 I HN 0.253 nan 8.210 nan 0.000 0.426 118 L N 6.942 128.079 121.223 -0.145 0.000 2.328 118 L HA 0.542 4.875 4.340 -0.012 0.000 0.280 118 L C 0.417 177.224 176.870 -0.105 0.000 1.111 118 L CA -0.084 54.630 54.840 -0.211 0.000 0.909 118 L CB 0.126 41.856 42.059 -0.548 0.000 1.277 118 L HN 0.610 nan 8.230 nan 0.000 0.433 119 G N 5.168 114.001 108.800 0.055 0.000 2.370 119 G HA2 0.453 4.406 3.960 -0.012 0.000 0.272 119 G HA3 0.453 4.406 3.960 -0.012 0.000 0.272 119 G C 0.461 175.379 174.900 0.030 0.000 1.208 119 G CA -0.331 44.819 45.100 0.082 0.000 0.856 119 G HN 0.857 nan 8.290 nan 0.000 0.500 120 I N 1.025 121.571 120.570 -0.040 0.000 3.966 120 I HA 0.394 4.557 4.170 -0.012 0.000 0.324 120 I C 0.932 177.068 176.117 0.032 0.000 1.517 120 I CA -0.725 60.539 61.300 -0.059 0.000 1.117 120 I CB 0.478 38.325 38.000 -0.255 0.000 1.190 120 I HN 0.419 nan 8.210 nan 0.000 0.466 121 G N 0.736 109.556 108.800 0.033 0.000 2.516 121 G HA2 0.248 4.201 3.960 -0.012 0.000 0.276 121 G HA3 0.248 4.201 3.960 -0.012 0.000 0.276 121 G C -0.851 174.065 174.900 0.027 0.000 1.390 121 G CA -0.357 44.746 45.100 0.005 0.000 1.050 121 G HN 0.156 nan 8.290 nan 0.000 0.519 122 Y N -0.060 120.290 120.300 0.083 0.000 2.597 122 Y HA 0.083 4.625 4.550 -0.013 0.000 0.336 122 Y C 2.419 178.330 175.900 0.018 0.000 1.216 122 Y CA 0.603 58.733 58.100 0.048 0.000 1.463 122 Y CB 0.737 39.226 38.460 0.048 0.000 1.303 122 Y HN 0.574 nan 8.280 nan 0.000 0.576 123 T N -2.847 111.803 114.554 0.160 0.000 2.881 123 T HA -0.208 4.135 4.350 -0.012 0.000 0.270 123 T C 1.857 176.572 174.700 0.025 0.000 1.068 123 T CA 1.259 63.353 62.100 -0.010 0.000 1.131 123 T CB -0.553 68.257 68.868 -0.098 0.000 0.871 123 T HN 0.643 nan 8.240 nan 0.000 0.479 124 S N 1.417 117.164 115.700 0.078 0.000 2.474 124 S HA -0.031 4.432 4.470 -0.012 0.000 0.235 124 S C 1.721 176.399 174.600 0.131 0.000 0.997 124 S CA 0.901 59.143 58.200 0.070 0.000 0.949 124 S CB -0.698 62.506 63.200 0.006 0.000 0.766 124 S HN 0.508 nan 8.310 nan 0.000 0.517 125 N N 1.533 120.335 118.700 0.170 0.000 2.268 125 N HA 0.177 4.909 4.740 -0.012 0.000 0.204 125 N C -0.460 175.187 175.510 0.229 0.000 1.124 125 N CA -0.156 53.013 53.050 0.197 0.000 0.838 125 N CB -0.032 38.578 38.487 0.205 0.000 0.994 125 N HN 0.550 nan 8.380 nan 0.000 0.489 126 E N 0.060 120.383 120.200 0.205 0.000 2.442 126 E HA 0.110 4.453 4.350 -0.012 0.000 0.262 126 E C -0.243 176.573 176.600 0.359 0.000 1.004 126 E CA 0.007 56.569 56.400 0.271 0.000 0.928 126 E CB 0.585 30.380 29.700 0.158 0.000 0.937 126 E HN 0.225 nan 8.360 nan 0.000 0.446 127 A N 3.077 126.174 122.820 0.462 0.000 2.923 127 A HA 0.208 4.521 4.320 -0.012 0.000 0.306 127 A C 0.439 178.294 177.584 0.451 0.000 1.542 127 A CA -0.535 51.756 52.037 0.422 0.000 1.225 127 A CB -0.568 18.613 19.000 0.302 0.000 1.147 127 A HN 0.431 nan 8.150 nan 0.000 0.542 128 V N -1.420 118.531 119.914 0.061 0.000 2.940 128 V HA 0.467 4.580 4.120 -0.012 0.000 0.366 128 V C -0.516 175.286 176.094 -0.486 0.000 1.353 128 V CA -0.486 61.745 62.300 -0.116 0.000 1.232 128 V CB -1.958 29.704 31.823 -0.269 0.000 1.278 128 V HN 0.499 nan 8.190 nan 0.000 0.546 129 Y N 0.367 120.760 120.300 0.156 0.000 2.630 129 Y HA 0.749 5.290 4.550 -0.014 0.000 0.337 129 Y C 0.315 176.234 175.900 0.032 0.000 1.051 129 Y CA -1.310 56.834 58.100 0.074 0.000 1.121 129 Y CB 0.954 39.437 38.460 0.037 0.000 1.299 129 Y HN 0.302 nan 8.280 nan 0.000 0.498 130 D N -1.762 118.740 120.400 0.170 0.000 2.466 130 D HA 0.171 4.804 4.640 -0.012 0.000 0.262 130 D C 0.699 177.024 176.300 0.041 0.000 1.177 130 D CA -0.521 53.519 54.000 0.065 0.000 1.035 130 D CB 0.264 41.091 40.800 0.046 0.000 1.105 130 D HN 0.522 nan 8.370 nan 0.000 0.551 131 T N -0.569 113.978 114.554 -0.012 0.000 2.833 131 T HA -0.112 4.230 4.350 -0.012 0.000 0.269 131 T C 1.787 176.477 174.700 -0.016 0.000 1.054 131 T CA 1.543 63.624 62.100 -0.031 0.000 1.135 131 T CB -0.387 68.452 68.868 -0.049 0.000 0.869 131 T HN 0.403 nan 8.240 nan 0.000 0.466 132 S N 0.115 115.815 115.700 -0.000 0.000 2.442 132 S HA 0.139 4.601 4.470 -0.012 0.000 0.236 132 S C 1.952 176.551 174.600 -0.002 0.000 1.007 132 S CA 0.925 59.126 58.200 0.001 0.000 0.965 132 S CB -0.364 62.843 63.200 0.011 0.000 0.773 132 S HN 0.791 nan 8.310 nan 0.000 0.504 133 G N 1.073 109.884 108.800 0.018 0.000 2.159 133 G HA2 -0.243 3.709 3.960 -0.012 0.000 0.227 133 G HA3 -0.243 3.709 3.960 -0.012 0.000 0.227 133 G C 0.099 175.045 174.900 0.077 0.000 0.986 133 G CA -0.179 44.910 45.100 -0.018 0.000 0.651 133 G HN 0.462 nan 8.290 nan 0.000 0.523 134 R N 0.733 121.313 120.500 0.133 0.000 2.390 134 R HA 0.418 4.751 4.340 -0.012 0.000 0.291 134 R C 0.513 176.972 176.300 0.265 0.000 1.070 134 R CA -0.339 55.859 56.100 0.162 0.000 1.014 134 R CB 0.390 30.745 30.300 0.091 0.000 1.007 134 R HN 0.398 nan 8.270 nan 0.000 0.466 135 Q N 1.719 121.677 119.800 0.264 0.000 2.293 135 Q HA 0.029 4.362 4.340 -0.012 0.000 0.263 135 Q C 0.349 176.359 176.000 0.018 0.000 1.002 135 Q CA 0.092 55.960 55.803 0.108 0.000 0.910 135 Q CB 1.026 29.802 28.738 0.063 0.000 1.185 135 Q HN 0.780 nan 8.270 nan 0.000 0.401 136 T N -0.458 114.083 114.554 -0.021 0.000 3.001 136 T HA 0.179 4.522 4.350 -0.012 0.000 0.251 136 T C 0.482 175.169 174.700 -0.022 0.000 1.040 136 T CA 0.134 62.246 62.100 0.021 0.000 0.985 136 T CB 0.643 69.564 68.868 0.087 0.000 1.011 136 T HN 0.454 nan 8.240 nan 0.000 0.509 137 T N 2.063 116.549 114.554 -0.113 0.000 2.942 137 T HA 0.525 4.868 4.350 -0.012 0.000 0.327 137 T C -3.187 171.377 174.700 -0.226 0.000 1.360 137 T CA -1.384 60.589 62.100 -0.211 0.000 1.055 137 T CB 1.783 70.394 68.868 -0.428 0.000 1.261 137 T HN -0.180 nan 8.240 nan 0.000 0.485 138 P HA 0.253 nan 4.420 nan 0.000 0.270 138 P C -0.590 176.655 177.300 -0.092 0.000 1.223 138 P CA -0.301 62.727 63.100 -0.120 0.000 0.785 138 P CB 0.255 31.904 31.700 -0.084 0.000 0.923 139 N N 1.031 119.697 118.700 -0.056 0.000 2.454 139 N HA 0.205 4.938 4.740 -0.012 0.000 0.254 139 N C -0.451 175.053 175.510 -0.010 0.000 1.228 139 N CA 0.606 53.636 53.050 -0.034 0.000 0.900 139 N CB -0.146 38.308 38.487 -0.055 0.000 1.089 139 N HN 0.459 nan 8.380 nan 0.000 0.449 140 Y N -2.243 117.979 120.300 -0.129 0.000 2.644 140 Y HA 0.510 5.053 4.550 -0.012 0.000 0.338 140 Y C -1.269 174.596 175.900 -0.059 0.000 1.119 140 Y CA -1.651 56.372 58.100 -0.127 0.000 1.060 140 Y CB 0.791 39.115 38.460 -0.228 0.000 1.294 140 Y HN 0.214 nan 8.280 nan 0.000 0.472 141 D N 2.912 123.330 120.400 0.029 0.000 2.342 141 D HA 0.093 4.726 4.640 -0.012 0.000 0.260 141 D C -0.097 176.219 176.300 0.026 0.000 1.278 141 D CA 0.238 54.227 54.000 -0.018 0.000 0.910 141 D CB 0.150 40.976 40.800 0.043 0.000 1.079 141 D HN 0.648 nan 8.370 nan 0.000 0.496 142 N N 0.823 119.428 118.700 -0.159 0.000 2.366 142 N HA 0.011 4.744 4.740 -0.012 0.000 0.277 142 N C 1.122 176.660 175.510 0.046 0.000 1.275 142 N CA -0.645 52.411 53.050 0.010 0.000 0.964 142 N CB 0.048 38.496 38.487 -0.063 0.000 1.167 142 N HN 0.043 nan 8.380 nan 0.000 0.568 143 V N 0.249 120.190 119.914 0.044 0.000 2.255 143 V HA -0.141 3.971 4.120 -0.012 0.000 0.247 143 V C -0.774 175.250 176.094 -0.117 0.000 1.051 143 V CA 2.194 64.457 62.300 -0.061 0.000 1.018 143 V CB -1.598 30.117 31.823 -0.182 0.000 0.641 143 V HN 0.644 nan 8.190 nan 0.000 0.445 144 P HA -0.090 nan 4.420 nan 0.000 0.217 144 P C 1.867 179.175 177.300 0.012 0.000 1.150 144 P CA 1.173 64.266 63.100 -0.011 0.000 0.832 144 P CB -0.071 31.725 31.700 0.159 0.000 0.787 145 V N -0.558 119.364 119.914 0.013 0.000 2.343 145 V HA -0.228 3.885 4.120 -0.012 0.000 0.247 145 V C 2.251 178.346 176.094 0.003 0.000 1.051 145 V CA 2.511 64.819 62.300 0.013 0.000 1.036 145 V CB -1.815 30.009 31.823 0.002 0.000 0.654 145 V HN 0.187 nan 8.190 nan 0.000 0.451 146 T N 0.287 114.838 114.554 -0.005 0.000 2.821 146 T HA -0.045 4.298 4.350 -0.012 0.000 0.267 146 T C 1.905 176.590 174.700 -0.025 0.000 1.046 146 T CA 1.181 63.277 62.100 -0.006 0.000 1.139 146 T CB -0.249 68.622 68.868 0.006 0.000 0.871 146 T HN 0.279 nan 8.240 nan 0.000 0.454 147 L N 0.803 121.992 121.223 -0.056 0.000 2.042 147 L HA -0.123 4.210 4.340 -0.012 0.000 0.210 147 L C 2.702 179.562 176.870 -0.018 0.000 1.076 147 L CA 1.424 56.225 54.840 -0.066 0.000 0.749 147 L CB -0.419 41.561 42.059 -0.132 0.000 0.893 147 L HN 0.213 nan 8.230 nan 0.000 0.432 148 K N 0.676 121.077 120.400 0.001 0.000 2.031 148 K HA -0.221 4.092 4.320 -0.012 0.000 0.205 148 K C 2.239 178.845 176.600 0.010 0.000 1.049 148 K CA 1.333 57.630 56.287 0.017 0.000 0.939 148 K CB 0.051 32.568 32.500 0.028 0.000 0.717 148 K HN 0.044 nan 8.250 nan 0.000 0.438 149 K N 0.700 121.104 120.400 0.007 0.000 2.103 149 K HA -0.146 4.167 4.320 -0.012 0.000 0.207 149 K C 1.484 178.086 176.600 0.004 0.000 1.048 149 K CA 1.551 57.842 56.287 0.006 0.000 0.930 149 K CB 0.145 32.649 32.500 0.006 0.000 0.716 149 K HN 0.244 nan 8.250 nan 0.000 0.444 150 Q N -0.805 118.995 119.800 -0.000 0.000 2.247 150 Q HA 0.109 4.442 4.340 -0.012 0.000 0.205 150 Q C 0.337 176.338 176.000 0.001 0.000 0.896 150 Q CA 0.383 56.185 55.803 -0.001 0.000 0.950 150 Q CB 0.823 29.557 28.738 -0.006 0.000 1.054 150 Q HN 0.592 nan 8.270 nan 0.000 0.482 151 G N 1.533 110.336 108.800 0.004 0.000 2.153 151 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.252 151 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.252 151 G C 0.919 175.825 174.900 0.010 0.000 0.994 151 G CA 0.422 45.527 45.100 0.008 0.000 0.698 151 G HN 0.167 nan 8.290 nan 0.000 0.521 152 K N -0.351 120.052 120.400 0.006 0.000 2.243 152 K HA 0.280 4.592 4.320 -0.012 0.000 0.201 152 K C 1.577 178.192 176.600 0.025 0.000 1.051 152 K CA 1.454 57.746 56.287 0.007 0.000 0.970 152 K CB 0.088 32.581 32.500 -0.012 0.000 0.755 152 K HN 0.945 nan 8.250 nan 0.000 0.465 153 I N -3.726 116.863 120.570 0.031 0.000 2.994 153 I HA 0.389 4.552 4.170 -0.012 0.000 0.306 153 I C 0.888 177.030 176.117 0.042 0.000 1.195 153 I CA -1.032 60.299 61.300 0.052 0.000 1.001 153 I CB 2.557 40.610 38.000 0.088 0.000 1.244 153 I HN -0.269 nan 8.210 nan 0.000 0.437 154 R N 1.068 121.595 120.500 0.044 0.000 2.112 154 R HA 0.247 4.579 4.340 -0.012 0.000 0.216 154 R C -0.100 176.220 176.300 0.034 0.000 1.080 154 R CA 1.137 57.257 56.100 0.033 0.000 0.996 154 R CB 0.317 30.635 30.300 0.030 0.000 0.902 154 R HN 0.864 nan 8.270 nan 0.000 0.449 155 T N 0.155 114.735 114.554 0.042 0.000 2.900 155 T HA 0.128 4.471 4.350 -0.012 0.000 0.295 155 T C -1.225 173.505 174.700 0.051 0.000 1.044 155 T CA -0.719 61.403 62.100 0.037 0.000 0.995 155 T CB 1.648 70.532 68.868 0.027 0.000 1.072 155 T HN 0.018 nan 8.240 nan 0.000 0.473 156 N N 2.223 120.950 118.700 0.044 0.000 2.549 156 N HA 0.443 5.176 4.740 -0.012 0.000 0.267 156 N C -0.934 174.573 175.510 -0.005 0.000 1.182 156 N CA -0.176 52.907 53.050 0.055 0.000 1.019 156 N CB -0.414 38.107 38.487 0.056 0.000 1.380 156 N HN 0.834 nan 8.380 nan 0.000 0.505 157 A N 2.951 125.779 122.820 0.013 0.000 2.589 157 A HA 0.634 4.946 4.320 -0.012 0.000 0.296 157 A C -1.941 175.635 177.584 -0.013 0.000 1.062 157 A CA -0.759 51.203 52.037 -0.124 0.000 0.686 157 A CB 1.004 19.971 19.000 -0.055 0.000 1.282 157 A HN 0.496 nan 8.150 nan 0.000 0.404 158 Y N -1.361 118.952 120.300 0.022 0.000 2.552 158 Y HA 0.801 5.344 4.550 -0.012 0.000 0.337 158 Y C -0.351 175.512 175.900 -0.061 0.000 1.094 158 Y CA -1.215 56.825 58.100 -0.100 0.000 1.028 158 Y CB 1.079 39.334 38.460 -0.341 0.000 1.321 158 Y HN 0.443 nan 8.280 nan 0.000 0.456 159 S N 2.595 118.340 115.700 0.074 0.000 2.489 159 S HA 0.626 5.089 4.470 -0.012 0.000 0.291 159 S C -1.293 173.221 174.600 -0.143 0.000 1.151 159 S CA -0.597 57.595 58.200 -0.014 0.000 1.082 159 S CB 1.319 64.566 63.200 0.078 0.000 1.019 159 S HN 0.659 nan 8.310 nan 0.000 0.492 160 L N 4.094 125.178 121.223 -0.231 0.000 2.298 160 L HA 0.523 4.856 4.340 -0.012 0.000 0.284 160 L C -1.486 175.172 176.870 -0.353 0.000 1.013 160 L CA -0.462 54.246 54.840 -0.220 0.000 0.824 160 L CB 0.868 42.910 42.059 -0.028 0.000 1.221 160 L HN 0.725 nan 8.230 nan 0.000 0.418 161 Y N 5.562 125.635 120.300 -0.379 0.000 2.749 161 Y HA 0.373 4.916 4.550 -0.012 0.000 0.343 161 Y C 0.233 176.007 175.900 -0.210 0.000 1.015 161 Y CA -0.682 57.266 58.100 -0.253 0.000 1.270 161 Y CB 0.670 39.096 38.460 -0.057 0.000 1.097 161 Y HN 0.670 nan 8.280 nan 0.000 0.571 162 L N 2.571 123.502 121.223 -0.487 0.000 2.191 162 L HA -0.164 4.168 4.340 -0.012 0.000 0.212 162 L C 1.016 177.543 176.870 -0.571 0.000 1.103 162 L CA 1.215 55.654 54.840 -0.668 0.000 0.769 162 L CB -0.408 41.190 42.059 -0.768 0.000 0.908 162 L HN 0.755 nan 8.230 nan 0.000 0.438 163 N N -0.466 117.759 118.700 -0.792 0.000 6.901 163 N HA -0.194 4.539 4.740 -0.012 0.000 0.422 163 N C -0.027 175.138 175.510 -0.574 0.000 0.947 163 N CA 0.755 53.341 53.050 -0.772 0.000 1.386 163 N CB -0.340 37.789 38.487 -0.597 0.000 0.815 163 N HN 0.256 nan 8.380 nan 0.000 0.301 164 S N -0.024 115.100 115.700 -0.961 0.000 2.584 164 S HA 0.364 4.827 4.470 -0.012 0.000 0.270 164 S C -1.547 172.820 174.600 -0.387 0.000 1.346 164 S CA -0.075 57.549 58.200 -0.960 0.000 1.018 164 S CB 1.185 63.727 63.200 -1.097 0.000 0.899 164 S HN 0.479 nan 8.310 nan 0.000 0.542 165 P HA -0.067 nan 4.420 nan 0.000 0.218 165 P C 1.182 178.422 177.300 -0.101 0.000 1.148 165 P CA 1.477 64.520 63.100 -0.094 0.000 0.822 165 P CB -0.183 31.509 31.700 -0.012 0.000 0.784 166 S N -2.531 113.092 115.700 -0.128 0.000 2.577 166 S HA 0.442 4.905 4.470 -0.012 0.000 0.219 166 S C 0.876 175.408 174.600 -0.114 0.000 0.962 166 S CA -0.438 57.700 58.200 -0.102 0.000 0.921 166 S CB -0.529 62.624 63.200 -0.078 0.000 0.789 166 S HN 0.075 nan 8.310 nan 0.000 0.497 167 A N 1.466 124.195 122.820 -0.151 0.000 2.371 167 A HA 0.444 4.757 4.320 -0.012 0.000 0.257 167 A C 1.037 178.573 177.584 -0.079 0.000 1.089 167 A CA -0.484 51.478 52.037 -0.126 0.000 0.794 167 A CB 0.337 19.228 19.000 -0.181 0.000 1.029 167 A HN 0.422 nan 8.150 nan 0.000 0.488 168 E N 0.024 120.191 120.200 -0.055 0.000 2.072 168 E HA -0.040 4.303 4.350 -0.012 0.000 0.190 168 E C 0.416 177.002 176.600 -0.024 0.000 0.982 168 E CA 1.592 57.966 56.400 -0.044 0.000 0.803 168 E CB 0.078 29.759 29.700 -0.031 0.000 0.755 168 E HN 0.868 nan 8.360 nan 0.000 0.453 169 T N -2.255 112.300 114.554 0.001 0.000 2.903 169 T HA 0.642 4.985 4.350 -0.012 0.000 0.299 169 T C -0.004 174.723 174.700 0.045 0.000 1.093 169 T CA -0.698 61.425 62.100 0.038 0.000 1.002 169 T CB 2.223 71.113 68.868 0.036 0.000 1.127 169 T HN 0.057 nan 8.240 nan 0.000 0.488 170 G N 0.139 108.976 108.800 0.062 0.000 3.209 170 G HA2 0.749 4.702 3.960 -0.012 0.000 0.236 170 G HA3 0.749 4.702 3.960 -0.012 0.000 0.236 170 G C -1.210 173.750 174.900 0.099 0.000 1.329 170 G CA -0.941 44.176 45.100 0.028 0.000 1.015 170 G HN 0.921 nan 8.290 nan 0.000 0.571 171 T N 0.062 114.700 114.554 0.140 0.000 2.952 171 T HA 0.460 4.803 4.350 -0.012 0.000 0.305 171 T C -1.006 173.682 174.700 -0.021 0.000 1.064 171 T CA -0.162 61.988 62.100 0.083 0.000 1.008 171 T CB 1.780 70.729 68.868 0.135 0.000 1.078 171 T HN 0.537 nan 8.240 nan 0.000 0.459 172 I N 3.442 123.937 120.570 -0.127 0.000 2.412 172 I HA 0.613 4.775 4.170 -0.012 0.000 0.296 172 I C -1.235 174.713 176.117 -0.282 0.000 0.987 172 I CA -1.288 59.842 61.300 -0.282 0.000 1.180 172 I CB 0.711 38.408 38.000 -0.505 0.000 1.340 172 I HN 0.629 nan 8.210 nan 0.000 0.455 173 I N 7.916 128.334 120.570 -0.252 0.000 2.382 173 I HA 0.273 4.436 4.170 -0.012 0.000 0.285 173 I C -0.912 175.108 176.117 -0.162 0.000 1.007 173 I CA -0.420 60.803 61.300 -0.129 0.000 1.142 173 I CB 0.869 38.877 38.000 0.013 0.000 1.289 173 I HN 0.393 nan 8.210 nan 0.000 0.453 174 F N 4.176 124.162 119.950 0.059 0.000 2.467 174 F HA 0.378 4.898 4.527 -0.012 0.000 0.362 174 F C 1.527 177.372 175.800 0.075 0.000 1.090 174 F CA 0.251 58.304 58.000 0.089 0.000 1.202 174 F CB 0.926 39.946 39.000 0.033 0.000 1.113 174 F HN 0.756 nan 8.300 nan 0.000 0.541 175 G N 2.126 111.069 108.800 0.238 0.000 2.160 175 G HA2 0.008 3.961 3.960 -0.012 0.000 0.251 175 G HA3 0.008 3.961 3.960 -0.012 0.000 0.251 175 G C 0.125 175.087 174.900 0.102 0.000 1.008 175 G CA -0.086 45.102 45.100 0.147 0.000 0.724 175 G HN 1.296 nan 8.290 nan 0.000 0.514 176 G N -2.496 106.363 108.800 0.097 0.000 2.682 176 G HA2 0.782 4.735 3.960 -0.012 0.000 0.290 176 G HA3 0.782 4.735 3.960 -0.012 0.000 0.290 176 G C -1.401 173.560 174.900 0.101 0.000 1.425 176 G CA 0.065 45.214 45.100 0.082 0.000 0.807 176 G HN 1.497 nan 8.290 nan 0.000 0.482 177 V N 0.026 120.004 119.914 0.106 0.000 2.777 177 V HA 0.588 4.701 4.120 -0.012 0.000 0.306 177 V C -1.740 174.411 176.094 0.095 0.000 1.112 177 V CA -0.810 61.592 62.300 0.170 0.000 0.917 177 V CB 2.063 33.980 31.823 0.157 0.000 1.018 177 V HN 0.750 nan 8.190 nan 0.000 0.426 178 D N 4.709 125.163 120.400 0.089 0.000 2.428 178 D HA 0.304 4.937 4.640 -0.012 0.000 0.221 178 D C 0.730 176.820 176.300 -0.349 0.000 1.123 178 D CA -0.054 53.876 54.000 -0.117 0.000 0.869 178 D CB 0.942 41.677 40.800 -0.109 0.000 1.032 178 D HN 0.612 nan 8.370 nan 0.000 0.506 179 N N 2.359 120.898 118.700 -0.269 0.000 2.521 179 N HA -0.052 4.681 4.740 -0.012 0.000 0.188 179 N C 1.168 176.264 175.510 -0.690 0.000 1.146 179 N CA 0.179 52.969 53.050 -0.433 0.000 0.893 179 N CB 0.441 38.806 38.487 -0.204 0.000 0.975 179 N HN 0.452 nan 8.380 nan 0.000 0.451 180 A N 0.557 123.076 122.820 -0.501 0.000 2.123 180 A HA 0.042 4.355 4.320 -0.012 0.000 0.214 180 A C 1.670 178.974 177.584 -0.466 0.000 1.152 180 A CA 0.725 52.510 52.037 -0.420 0.000 0.728 180 A CB 0.100 18.941 19.000 -0.265 0.000 0.814 180 A HN 0.058 nan 8.150 nan 0.000 0.464 181 K N -0.292 119.753 120.400 -0.591 0.000 2.570 181 K HA 0.266 4.579 4.320 -0.012 0.000 0.210 181 K C -1.106 175.361 176.600 -0.221 0.000 1.048 181 K CA -0.197 55.843 56.287 -0.411 0.000 1.167 181 K CB 0.062 32.254 32.500 -0.513 0.000 0.892 181 K HN 0.712 nan 8.250 nan 0.000 0.480 182 Y N -4.486 115.657 120.300 -0.262 0.000 2.609 182 Y HA 0.493 5.036 4.550 -0.012 0.000 0.336 182 Y C -0.674 175.160 175.900 -0.110 0.000 1.129 182 Y CA -1.386 56.627 58.100 -0.144 0.000 1.040 182 Y CB 0.842 39.224 38.460 -0.130 0.000 1.310 182 Y HN -0.314 nan 8.280 nan 0.000 0.460 183 S N 1.252 117.039 115.700 0.145 0.000 2.578 183 S HA 0.677 5.140 4.470 -0.012 0.000 0.283 183 S C 0.528 175.230 174.600 0.171 0.000 1.195 183 S CA 0.142 58.392 58.200 0.083 0.000 1.050 183 S CB 0.964 64.190 63.200 0.044 0.000 1.012 183 S HN 1.615 nan 8.310 nan 0.000 0.511 184 G N 3.135 111.999 108.800 0.106 0.000 2.564 184 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.273 184 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.273 184 G C -0.877 174.133 174.900 0.182 0.000 1.242 184 G CA 0.032 45.197 45.100 0.108 0.000 0.951 184 G HN 0.685 nan 8.290 nan 0.000 0.564 185 K N -0.457 120.011 120.400 0.114 0.000 2.203 185 K HA 0.649 4.961 4.320 -0.012 0.000 0.251 185 K C 0.260 176.831 176.600 -0.047 0.000 0.944 185 K CA -0.816 55.523 56.287 0.087 0.000 0.829 185 K CB 1.856 34.384 32.500 0.048 0.000 1.125 185 K HN 0.426 nan 8.250 nan 0.000 0.430 186 L N 2.220 123.323 121.223 -0.200 0.000 2.490 186 L HA 0.091 4.423 4.340 -0.012 0.000 0.274 186 L C -0.360 176.431 176.870 -0.132 0.000 1.201 186 L CA -0.346 54.319 54.840 -0.292 0.000 0.869 186 L CB 0.433 42.266 42.059 -0.376 0.000 1.123 186 L HN 0.278 nan 8.230 nan 0.000 0.484 187 V N 3.298 123.146 119.914 -0.110 0.000 2.384 187 V HA 0.434 4.547 4.120 -0.012 0.000 0.287 187 V C 0.433 176.481 176.094 -0.077 0.000 1.020 187 V CA -0.770 61.495 62.300 -0.057 0.000 0.850 187 V CB 1.510 33.327 31.823 -0.010 0.000 0.987 187 V HN 0.861 nan 8.190 nan 0.000 0.436 188 A N 4.923 127.708 122.820 -0.059 0.000 2.404 188 A HA 0.558 4.871 4.320 -0.012 0.000 0.273 188 A C 0.120 177.675 177.584 -0.048 0.000 1.144 188 A CA -0.265 51.733 52.037 -0.064 0.000 0.806 188 A CB 0.080 19.053 19.000 -0.045 0.000 1.080 188 A HN 0.745 nan 8.150 nan 0.000 0.509 189 E N 2.183 122.338 120.200 -0.076 0.000 2.183 189 E HA 0.241 4.584 4.350 -0.012 0.000 0.271 189 E C -0.602 175.977 176.600 -0.036 0.000 0.919 189 E CA -0.740 55.631 56.400 -0.049 0.000 0.781 189 E CB 1.372 31.013 29.700 -0.099 0.000 1.140 189 E HN 0.627 nan 8.360 nan 0.000 0.402 190 Q N 1.247 121.049 119.800 0.002 0.000 2.296 190 Q HA 0.189 4.522 4.340 -0.012 0.000 0.262 190 Q C -0.115 175.902 176.000 0.028 0.000 0.981 190 Q CA -0.280 55.531 55.803 0.015 0.000 0.905 190 Q CB 1.139 29.891 28.738 0.024 0.000 1.186 190 Q HN 0.260 nan 8.270 nan 0.000 0.399 191 V N 3.265 123.205 119.914 0.044 0.000 2.521 191 V HA 0.013 4.126 4.120 -0.012 0.000 0.286 191 V C 1.462 177.600 176.094 0.073 0.000 1.034 191 V CA 0.626 62.976 62.300 0.082 0.000 1.045 191 V CB 0.710 32.632 31.823 0.165 0.000 0.974 191 V HN 0.939 nan 8.190 nan 0.000 0.480 192 T N -0.004 114.595 114.554 0.075 0.000 3.069 192 T HA 0.195 4.538 4.350 -0.012 0.000 0.252 192 T C 0.534 175.261 174.700 0.045 0.000 1.053 192 T CA 0.257 62.389 62.100 0.053 0.000 0.964 192 T CB 0.255 69.157 68.868 0.056 0.000 1.005 192 T HN 0.553 nan 8.240 nan 0.000 0.532 193 S N 0.511 116.248 115.700 0.060 0.000 2.548 193 S HA 0.516 4.979 4.470 -0.012 0.000 0.286 193 S C 0.985 175.567 174.600 -0.029 0.000 1.098 193 S CA -0.141 58.082 58.200 0.038 0.000 0.930 193 S CB 1.876 65.124 63.200 0.080 0.000 1.070 193 S HN 0.317 nan 8.310 nan 0.000 0.480 194 S N 2.844 118.490 115.700 -0.090 0.000 2.562 194 S HA 0.123 4.585 4.470 -0.012 0.000 0.221 194 S C 1.047 175.474 174.600 -0.287 0.000 0.975 194 S CA 0.137 58.194 58.200 -0.239 0.000 0.918 194 S CB -0.180 62.923 63.200 -0.160 0.000 0.772 194 S HN 0.751 nan 8.310 nan 0.000 0.531 195 Q N 0.100 119.866 119.800 -0.056 0.000 2.422 195 Q HA 0.491 4.824 4.340 -0.012 0.000 0.255 195 Q C 0.379 176.560 176.000 0.301 0.000 0.864 195 Q CA 0.418 56.274 55.803 0.088 0.000 0.968 195 Q CB 0.894 29.680 28.738 0.079 0.000 1.130 195 Q HN 0.596 nan 8.270 nan 0.000 0.556 196 A N 0.670 123.656 122.820 0.277 0.000 2.355 196 A HA 0.582 4.895 4.320 -0.012 0.000 0.324 196 A C -0.791 176.978 177.584 0.308 0.000 1.117 196 A CA -0.598 51.600 52.037 0.269 0.000 0.785 196 A CB 0.827 19.923 19.000 0.160 0.000 1.254 196 A HN 0.242 nan 8.150 nan 0.000 0.453 197 L N 2.354 123.704 121.223 0.212 0.000 2.391 197 L HA 0.234 4.566 4.340 -0.012 0.000 0.249 197 L C -0.083 176.874 176.870 0.145 0.000 1.308 197 L CA 0.253 55.197 54.840 0.174 0.000 1.209 197 L CB -0.403 41.755 42.059 0.165 0.000 1.401 197 L HN 0.658 nan 8.230 nan 0.000 0.416 198 T N 2.989 117.625 114.554 0.137 0.000 2.807 198 T HA 0.675 5.018 4.350 -0.012 0.000 0.279 198 T C -0.142 174.609 174.700 0.086 0.000 0.993 198 T CA -0.346 61.817 62.100 0.104 0.000 0.970 198 T CB 1.746 70.681 68.868 0.112 0.000 0.950 198 T HN 0.333 nan 8.240 nan 0.000 0.441 199 I N -0.747 119.870 120.570 0.079 0.000 2.892 199 I HA 0.759 4.922 4.170 -0.012 0.000 0.306 199 I C 0.002 176.231 176.117 0.187 0.000 1.078 199 I CA -1.053 60.301 61.300 0.089 0.000 1.032 199 I CB 2.158 40.155 38.000 -0.004 0.000 1.229 199 I HN 0.435 nan 8.210 nan 0.000 0.435 200 S N 3.045 118.861 115.700 0.192 0.000 2.488 200 S HA 0.384 4.847 4.470 -0.012 0.000 0.278 200 S C -0.515 174.293 174.600 0.347 0.000 1.259 200 S CA -0.459 57.871 58.200 0.217 0.000 1.061 200 S CB 0.175 63.457 63.200 0.136 0.000 0.910 200 S HN 0.507 nan 8.310 nan 0.000 0.491 201 L N 6.386 127.806 121.223 0.328 0.000 2.262 201 L HA 0.633 4.965 4.340 -0.012 0.000 0.288 201 L C 0.805 177.776 176.870 0.168 0.000 1.035 201 L CA 0.019 54.965 54.840 0.177 0.000 0.820 201 L CB 0.730 42.887 42.059 0.164 0.000 1.204 201 L HN 0.742 nan 8.230 nan 0.000 0.424 202 A N 3.532 126.380 122.820 0.048 0.000 1.897 202 A HA 0.224 4.536 4.320 -0.012 0.000 0.215 202 A C 0.861 178.487 177.584 0.070 0.000 1.181 202 A CA 1.243 53.314 52.037 0.057 0.000 0.620 202 A CB -0.403 18.620 19.000 0.039 0.000 0.821 202 A HN 0.917 nan 8.150 nan 0.000 0.443 203 S N -3.188 112.526 115.700 0.022 0.000 2.587 203 S HA 0.562 5.024 4.470 -0.012 0.000 0.269 203 S C -1.351 173.229 174.600 -0.035 0.000 1.154 203 S CA -0.523 57.708 58.200 0.053 0.000 0.824 203 S CB 1.339 64.564 63.200 0.042 0.000 1.118 203 S HN 0.539 nan 8.310 nan 0.000 0.462 204 V N 2.298 122.214 119.914 0.004 0.000 2.531 204 V HA 0.575 4.688 4.120 -0.012 0.000 0.301 204 V C -0.727 175.324 176.094 -0.072 0.000 1.034 204 V CA -0.704 61.469 62.300 -0.211 0.000 0.865 204 V CB 1.764 33.402 31.823 -0.309 0.000 0.995 204 V HN 0.938 nan 8.190 nan 0.000 0.424 205 N N 4.146 122.745 118.700 -0.167 0.000 2.444 205 N HA 0.566 5.299 4.740 -0.012 0.000 0.262 205 N C -1.539 173.922 175.510 -0.082 0.000 0.974 205 N CA -0.318 52.701 53.050 -0.053 0.000 0.933 205 N CB 1.836 40.291 38.487 -0.053 0.000 1.137 205 N HN 0.616 nan 8.380 nan 0.000 0.498 206 L N 3.956 125.199 121.223 0.033 0.000 2.439 206 L HA 0.420 4.753 4.340 -0.012 0.000 0.270 206 L C -0.215 176.687 176.870 0.054 0.000 0.972 206 L CA -0.370 54.459 54.840 -0.019 0.000 0.836 206 L CB 1.070 43.045 42.059 -0.140 0.000 1.255 206 L HN 0.457 nan 8.230 nan 0.000 0.404 207 K N 4.200 124.605 120.400 0.007 0.000 3.077 207 K HA -0.196 4.116 4.320 -0.012 0.000 0.264 207 K C 0.738 177.343 176.600 0.009 0.000 1.008 207 K CA 0.918 57.211 56.287 0.010 0.000 0.740 207 K CB -2.030 30.475 32.500 0.008 0.000 1.273 207 K HN 1.481 nan 8.250 nan 0.000 0.477 208 G N -0.282 108.518 108.800 0.000 0.000 2.246 208 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.273 208 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.273 208 G C -0.208 174.666 174.900 -0.043 0.000 1.055 208 G CA 0.534 45.623 45.100 -0.018 0.000 0.851 208 G HN 0.404 nan 8.290 nan 0.000 0.500 209 S N -0.955 114.722 115.700 -0.038 0.000 2.571 209 S HA 0.676 5.139 4.470 -0.012 0.000 0.284 209 S C -0.150 174.332 174.600 -0.196 0.000 1.128 209 S CA 0.015 58.115 58.200 -0.167 0.000 0.970 209 S CB 2.002 65.066 63.200 -0.226 0.000 1.039 209 S HN 0.794 nan 8.310 nan 0.000 0.485 210 S N 2.352 117.876 115.700 -0.294 0.000 2.438 210 S HA 0.644 5.107 4.470 -0.012 0.000 0.293 210 S C -1.231 173.149 174.600 -0.366 0.000 1.141 210 S CA -0.480 57.604 58.200 -0.193 0.000 1.080 210 S CB -0.212 62.920 63.200 -0.113 0.000 0.978 210 S HN 0.456 nan 8.310 nan 0.000 0.479 211 F N 3.346 123.273 119.950 -0.038 0.000 2.375 211 F HA 0.347 4.867 4.527 -0.011 0.000 0.361 211 F C 0.866 176.785 175.800 0.198 0.000 1.117 211 F CA -0.590 57.437 58.000 0.046 0.000 1.037 211 F CB 1.570 40.503 39.000 -0.111 0.000 1.192 211 F HN 0.460 nan 8.300 nan 0.000 0.452 212 S N 3.558 119.428 115.700 0.284 0.000 2.533 212 S HA 0.196 4.659 4.470 -0.012 0.000 0.282 212 S C 0.202 174.951 174.600 0.249 0.000 1.304 212 S CA -0.065 58.255 58.200 0.201 0.000 1.063 212 S CB 0.222 63.479 63.200 0.095 0.000 0.881 212 S HN 0.583 nan 8.310 nan 0.000 0.493 213 F N 3.918 123.804 119.950 -0.108 0.000 2.223 213 F HA 0.542 5.062 4.527 -0.013 0.000 0.229 213 F C 1.694 177.377 175.800 -0.195 0.000 1.066 213 F CA 1.016 58.796 58.000 -0.367 0.000 1.199 213 F CB -0.475 38.193 39.000 -0.553 0.000 1.539 213 F HN 0.750 nan 8.300 nan 0.000 0.554 214 G N 1.811 110.520 108.800 -0.152 0.000 2.132 214 G HA2 -0.152 3.801 3.960 -0.012 0.000 0.234 214 G HA3 -0.152 3.801 3.960 -0.012 0.000 0.234 214 G C -0.611 174.121 174.900 -0.280 0.000 0.989 214 G CA 0.309 45.308 45.100 -0.168 0.000 0.676 214 G HN 0.441 nan 8.290 nan 0.000 0.522 215 D N -0.626 119.478 120.400 -0.494 0.000 2.497 215 D HA 0.625 5.258 4.640 -0.012 0.000 0.243 215 D C 0.883 177.230 176.300 0.078 0.000 1.039 215 D CA 0.418 54.226 54.000 -0.321 0.000 1.052 215 D CB 0.822 41.258 40.800 -0.606 0.000 1.344 215 D HN 0.426 nan 8.370 nan 0.000 0.553 216 G N -0.829 108.037 108.800 0.110 0.000 2.483 216 G HA2 0.511 4.464 3.960 -0.012 0.000 0.248 216 G HA3 0.511 4.464 3.960 -0.012 0.000 0.248 216 G C -0.747 174.312 174.900 0.265 0.000 1.248 216 G CA -0.218 44.992 45.100 0.182 0.000 0.838 216 G HN 0.428 nan 8.290 nan 0.000 0.566 217 A N 1.731 124.682 122.820 0.218 0.000 2.343 217 A HA 0.580 4.893 4.320 -0.012 0.000 0.308 217 A C -0.601 177.021 177.584 0.064 0.000 1.092 217 A CA -0.663 51.452 52.037 0.131 0.000 0.751 217 A CB 1.606 20.664 19.000 0.097 0.000 1.203 217 A HN 0.984 nan 8.150 nan 0.000 0.452 218 L N 3.355 124.599 121.223 0.035 0.000 2.360 218 L HA 0.384 4.717 4.340 -0.012 0.000 0.276 218 L C -0.526 176.351 176.870 0.012 0.000 1.121 218 L CA 0.175 55.040 54.840 0.041 0.000 0.845 218 L CB 0.198 42.284 42.059 0.045 0.000 1.143 218 L HN 0.585 nan 8.230 nan 0.000 0.452 219 L N 5.414 126.673 121.223 0.060 0.000 2.358 219 L HA 0.300 4.632 4.340 -0.012 0.000 0.274 219 L C -0.509 176.465 176.870 0.174 0.000 1.136 219 L CA -0.253 54.642 54.840 0.093 0.000 0.970 219 L CB 0.113 42.215 42.059 0.072 0.000 1.314 219 L HN 0.604 nan 8.230 nan 0.000 0.427 220 D N 0.745 121.199 120.400 0.090 0.000 2.441 220 D HA 0.112 4.745 4.640 -0.012 0.000 0.231 220 D C 1.198 177.517 176.300 0.031 0.000 1.073 220 D CA -0.315 53.718 54.000 0.054 0.000 0.850 220 D CB 1.616 42.432 40.800 0.026 0.000 1.062 220 D HN 0.395 nan 8.370 nan 0.000 0.524 221 S N 1.722 117.418 115.700 -0.008 0.000 2.442 221 S HA -0.059 4.404 4.470 -0.012 0.000 0.236 221 S C 1.720 176.310 174.600 -0.018 0.000 1.007 221 S CA 0.695 58.866 58.200 -0.048 0.000 0.965 221 S CB -0.054 63.064 63.200 -0.137 0.000 0.773 221 S HN 0.423 nan 8.310 nan 0.000 0.504 222 G N 0.379 109.163 108.800 -0.026 0.000 3.314 222 G HA2 0.373 4.326 3.960 -0.012 0.000 0.238 222 G HA3 0.373 4.326 3.960 -0.012 0.000 0.238 222 G C -0.123 174.761 174.900 -0.025 0.000 1.184 222 G CA -0.226 44.855 45.100 -0.032 0.000 0.806 222 G HN 0.446 nan 8.290 nan 0.000 0.536 223 T N -0.096 114.459 114.554 0.001 0.000 2.807 223 T HA 0.349 4.691 4.350 -0.012 0.000 0.279 223 T C 1.350 176.075 174.700 0.041 0.000 0.993 223 T CA -0.372 61.734 62.100 0.010 0.000 0.970 223 T CB 1.971 70.844 68.868 0.008 0.000 0.950 223 T HN -0.001 nan 8.240 nan 0.000 0.441 224 T N 3.152 117.724 114.554 0.031 0.000 2.701 224 T HA 0.114 4.457 4.350 -0.012 0.000 0.263 224 T C 1.023 175.701 174.700 -0.035 0.000 1.040 224 T CA 1.050 63.146 62.100 -0.006 0.000 1.147 224 T CB -0.066 68.743 68.868 -0.098 0.000 0.865 224 T HN 0.320 nan 8.240 nan 0.000 0.426 225 L N -0.311 120.904 121.223 -0.014 0.000 2.558 225 L HA 0.474 4.807 4.340 -0.012 0.000 0.260 225 L C -0.044 176.772 176.870 -0.090 0.000 1.130 225 L CA -0.948 53.806 54.840 -0.142 0.000 1.049 225 L CB 0.974 42.833 42.059 -0.333 0.000 1.758 225 L HN -0.070 nan 8.230 nan 0.000 0.555 226 T N -0.742 113.633 114.554 -0.298 0.000 2.829 226 T HA 0.573 4.916 4.350 -0.012 0.000 0.280 226 T C -1.439 172.918 174.700 -0.571 0.000 0.999 226 T CA -0.290 61.634 62.100 -0.294 0.000 0.983 226 T CB 0.899 69.647 68.868 -0.201 0.000 0.968 226 T HN 0.151 nan 8.240 nan 0.000 0.446 227 Y N 1.652 121.733 120.300 -0.366 0.000 2.391 227 Y HA 0.676 5.219 4.550 -0.011 0.000 0.341 227 Y C -0.699 174.973 175.900 -0.380 0.000 0.965 227 Y CA -1.036 56.928 58.100 -0.227 0.000 1.067 227 Y CB 1.410 39.806 38.460 -0.106 0.000 1.199 227 Y HN 0.535 nan 8.280 nan 0.000 0.450 228 F N 2.730 122.787 119.950 0.178 0.000 2.603 228 F HA 0.598 5.118 4.527 -0.011 0.000 0.317 228 F C -2.415 173.548 175.800 0.271 0.000 1.066 228 F CA -2.982 55.140 58.000 0.202 0.000 0.941 228 F CB 1.830 40.972 39.000 0.237 0.000 1.291 228 F HN 0.247 nan 8.300 nan 0.000 0.472 229 P HA -0.020 nan 4.420 nan 0.000 0.266 229 P C 0.617 178.140 177.300 0.373 0.000 1.193 229 P CA 0.528 63.864 63.100 0.393 0.000 0.770 229 P CB 0.742 32.667 31.700 0.375 0.000 0.836 230 S N 1.911 117.773 115.700 0.269 0.000 2.372 230 S HA -0.245 4.217 4.470 -0.012 0.000 0.227 230 S C 1.368 176.104 174.600 0.227 0.000 1.044 230 S CA 2.205 60.542 58.200 0.228 0.000 1.050 230 S CB -0.892 62.389 63.200 0.135 0.000 0.901 230 S HN 0.423 nan 8.310 nan 0.000 0.447 231 D N -0.172 120.354 120.400 0.211 0.000 2.117 231 D HA -0.029 4.603 4.640 -0.012 0.000 0.197 231 D C 1.542 177.972 176.300 0.217 0.000 0.987 231 D CA 1.027 55.138 54.000 0.185 0.000 0.829 231 D CB -0.481 40.417 40.800 0.164 0.000 0.961 231 D HN 0.538 nan 8.370 nan 0.000 0.460 232 F N 1.154 121.177 119.950 0.122 0.000 2.146 232 F HA -0.081 4.439 4.527 -0.012 0.000 0.298 232 F C 2.241 178.023 175.800 -0.030 0.000 1.096 232 F CA 1.278 59.309 58.000 0.051 0.000 1.275 232 F CB -0.040 39.025 39.000 0.108 0.000 1.008 232 F HN -0.064 nan 8.300 nan 0.000 0.480 233 A N 0.432 123.370 122.820 0.196 0.000 1.917 233 A HA -0.203 4.110 4.320 -0.012 0.000 0.219 233 A C 2.330 179.935 177.584 0.035 0.000 1.182 233 A CA 1.927 54.068 52.037 0.174 0.000 0.633 233 A CB -1.536 17.719 19.000 0.426 0.000 0.819 233 A HN 0.495 nan 8.150 nan 0.000 0.448 234 A N -1.009 121.870 122.820 0.098 0.000 1.930 234 A HA -0.174 4.139 4.320 -0.012 0.000 0.217 234 A C 2.115 179.622 177.584 -0.128 0.000 1.175 234 A CA 1.575 53.643 52.037 0.052 0.000 0.627 234 A CB -0.475 18.602 19.000 0.128 0.000 0.815 234 A HN 0.672 nan 8.150 nan 0.000 0.443 235 Q N -0.430 119.261 119.800 -0.182 0.000 2.079 235 Q HA -0.043 4.290 4.340 -0.012 0.000 0.200 235 Q C 2.067 177.783 176.000 -0.474 0.000 0.974 235 Q CA 1.324 56.993 55.803 -0.224 0.000 0.840 235 Q CB -0.290 28.352 28.738 -0.160 0.000 0.898 235 Q HN 0.673 nan 8.270 nan 0.000 0.430 236 L N 0.123 120.905 121.223 -0.736 0.000 2.056 236 L HA -0.164 4.169 4.340 -0.012 0.000 0.207 236 L C 2.545 179.115 176.870 -0.499 0.000 1.078 236 L CA 0.898 55.280 54.840 -0.763 0.000 0.749 236 L CB -0.680 40.997 42.059 -0.636 0.000 0.901 236 L HN 0.215 nan 8.230 nan 0.000 0.433 237 A N 0.212 122.677 122.820 -0.593 0.000 1.883 237 A HA -0.314 3.999 4.320 -0.012 0.000 0.217 237 A C 1.971 179.133 177.584 -0.704 0.000 1.186 237 A CA 2.311 53.673 52.037 -1.125 0.000 0.624 237 A CB -0.725 17.490 19.000 -1.309 0.000 0.822 237 A HN 0.453 nan 8.150 nan 0.000 0.444 238 D N -0.905 119.249 120.400 -0.409 0.000 2.117 238 D HA -0.173 4.460 4.640 -0.012 0.000 0.197 238 D C 1.949 178.116 176.300 -0.222 0.000 0.987 238 D CA 1.631 55.484 54.000 -0.245 0.000 0.829 238 D CB -0.050 40.670 40.800 -0.133 0.000 0.961 238 D HN 0.304 nan 8.370 nan 0.000 0.460 239 K N 0.089 120.356 120.400 -0.222 0.000 2.097 239 K HA 0.057 4.370 4.320 -0.012 0.000 0.206 239 K C 1.726 178.211 176.600 -0.191 0.000 1.049 239 K CA 1.455 57.660 56.287 -0.136 0.000 0.933 239 K CB -0.492 31.981 32.500 -0.046 0.000 0.717 239 K HN 0.127 nan 8.250 nan 0.000 0.442 240 A N -0.929 121.689 122.820 -0.336 0.000 2.123 240 A HA 0.260 4.573 4.320 -0.012 0.000 0.214 240 A C 1.466 178.829 177.584 -0.369 0.000 1.152 240 A CA 0.951 52.781 52.037 -0.346 0.000 0.728 240 A CB -0.459 18.247 19.000 -0.490 0.000 0.814 240 A HN 0.525 nan 8.150 nan 0.000 0.464 241 G N -1.920 106.645 108.800 -0.392 0.000 2.132 241 G HA2 0.115 4.068 3.960 -0.012 0.000 0.234 241 G HA3 0.115 4.068 3.960 -0.012 0.000 0.234 241 G C 0.416 175.111 174.900 -0.341 0.000 0.989 241 G CA 0.362 45.290 45.100 -0.286 0.000 0.676 241 G HN 1.506 nan 8.290 nan 0.000 0.522 242 A N -0.159 122.283 122.820 -0.630 0.000 2.366 242 A HA 0.762 5.074 4.320 -0.012 0.000 0.249 242 A C 0.664 178.159 177.584 -0.148 0.000 1.084 242 A CA 0.138 51.841 52.037 -0.556 0.000 0.794 242 A CB 0.443 18.692 19.000 -1.251 0.000 1.034 242 A HN 0.417 nan 8.150 nan 0.000 0.491 243 R N 0.574 121.162 120.500 0.146 0.000 2.513 243 R HA 0.384 4.717 4.340 -0.012 0.000 0.301 243 R C -1.523 174.988 176.300 0.351 0.000 0.968 243 R CA -0.799 55.434 56.100 0.221 0.000 0.872 243 R CB 1.390 31.763 30.300 0.122 0.000 1.177 243 R HN 0.628 nan 8.270 nan 0.000 0.444 244 L N 2.955 124.328 121.223 0.249 0.000 2.331 244 L HA 0.317 4.650 4.340 -0.012 0.000 0.278 244 L C -0.751 176.184 176.870 0.109 0.000 1.106 244 L CA -0.059 54.797 54.840 0.026 0.000 0.824 244 L CB 1.206 43.219 42.059 -0.077 0.000 1.142 244 L HN 0.316 nan 8.230 nan 0.000 0.443 245 V N 5.277 125.283 119.914 0.152 0.000 2.525 245 V HA 0.304 4.416 4.120 -0.012 0.000 0.299 245 V C -0.245 175.900 176.094 0.085 0.000 1.034 245 V CA -0.690 61.670 62.300 0.100 0.000 0.863 245 V CB 1.455 33.263 31.823 -0.025 0.000 0.999 245 V HN 0.777 nan 8.190 nan 0.000 0.423 246 Q N 2.657 122.437 119.800 -0.034 0.000 2.296 246 Q HA 0.263 4.596 4.340 -0.012 0.000 0.263 246 Q C 0.629 176.500 176.000 -0.214 0.000 1.026 246 Q CA -0.084 55.494 55.803 -0.375 0.000 0.912 246 Q CB 1.456 29.905 28.738 -0.483 0.000 1.198 246 Q HN 0.882 nan 8.270 nan 0.000 0.407 247 V N 0.673 120.479 119.914 -0.180 0.000 3.643 247 V HA 0.646 4.759 4.120 -0.012 0.000 0.280 247 V C 0.171 176.222 176.094 -0.072 0.000 1.351 247 V CA 0.563 62.831 62.300 -0.053 0.000 1.073 247 V CB 0.219 32.086 31.823 0.073 0.000 0.863 247 V HN 0.610 nan 8.190 nan 0.000 0.436 248 A N 0.056 122.792 122.820 -0.141 0.000 2.599 248 A HA 0.677 4.990 4.320 -0.012 0.000 0.290 248 A C 0.722 178.221 177.584 -0.141 0.000 1.101 248 A CA -0.139 51.840 52.037 -0.097 0.000 0.674 248 A CB 1.037 20.009 19.000 -0.046 0.000 1.277 248 A HN 0.062 nan 8.150 nan 0.000 0.419 249 R N -0.062 120.391 120.500 -0.078 0.000 2.117 249 R HA -0.189 4.144 4.340 -0.012 0.000 0.243 249 R C 0.214 176.481 176.300 -0.055 0.000 1.143 249 R CA 2.458 58.521 56.100 -0.062 0.000 0.968 249 R CB 0.015 30.303 30.300 -0.019 0.000 0.863 249 R HN 0.784 nan 8.270 nan 0.000 0.444 250 D N -1.075 119.305 120.400 -0.034 0.000 2.696 250 D HA 0.048 4.681 4.640 -0.012 0.000 0.269 250 D C -0.662 175.667 176.300 0.049 0.000 1.319 250 D CA -0.259 53.764 54.000 0.038 0.000 0.826 250 D CB 0.205 41.035 40.800 0.050 0.000 1.086 250 D HN 0.254 nan 8.370 nan 0.000 0.481 251 Q N 0.128 119.886 119.800 -0.070 0.000 2.309 251 Q HA 0.404 4.736 4.340 -0.012 0.000 0.273 251 Q C -2.012 173.881 176.000 -0.179 0.000 1.040 251 Q CA -0.687 55.118 55.803 0.002 0.000 0.834 251 Q CB 1.816 30.569 28.738 0.024 0.000 1.345 251 Q HN 0.046 nan 8.270 nan 0.000 0.414 252 Y N 2.289 122.612 120.300 0.038 0.000 2.462 252 Y HA 0.618 5.161 4.550 -0.011 0.000 0.346 252 Y C -0.609 175.292 175.900 0.001 0.000 0.976 252 Y CA -0.649 57.454 58.100 0.005 0.000 1.044 252 Y CB 1.857 40.284 38.460 -0.055 0.000 1.230 252 Y HN 0.491 nan 8.280 nan 0.000 0.455 253 L N 2.548 123.873 121.223 0.169 0.000 2.370 253 L HA 0.508 4.841 4.340 -0.012 0.000 0.266 253 L C -1.288 175.652 176.870 0.117 0.000 1.002 253 L CA -1.125 53.785 54.840 0.118 0.000 0.818 253 L CB 2.163 44.289 42.059 0.113 0.000 1.325 253 L HN 0.577 nan 8.230 nan 0.000 0.418 254 Y N 1.138 121.588 120.300 0.249 0.000 2.316 254 Y HA 0.367 4.910 4.550 -0.011 0.000 0.331 254 Y C -0.220 175.812 175.900 0.221 0.000 1.083 254 Y CA 0.178 58.462 58.100 0.306 0.000 1.206 254 Y CB 0.839 39.545 38.460 0.410 0.000 1.195 254 Y HN 0.260 nan 8.280 nan 0.000 0.497 255 F N 3.452 123.586 119.950 0.306 0.000 2.541 255 F HA 0.667 5.186 4.527 -0.013 0.000 0.331 255 F C -0.266 175.640 175.800 0.178 0.000 1.057 255 F CA -1.001 57.136 58.000 0.230 0.000 0.975 255 F CB 1.634 40.722 39.000 0.146 0.000 1.246 255 F HN 0.266 nan 8.300 nan 0.000 0.484 256 I N 0.623 121.393 120.570 0.334 0.000 2.894 256 I HA 0.228 4.391 4.170 -0.012 0.000 0.302 256 I C -1.321 174.902 176.117 0.176 0.000 1.188 256 I CA -0.781 60.629 61.300 0.183 0.000 1.014 256 I CB 1.903 39.997 38.000 0.156 0.000 1.242 256 I HN 0.476 nan 8.210 nan 0.000 0.430 257 D N 4.443 124.907 120.400 0.107 0.000 2.520 257 D HA -0.009 4.623 4.640 -0.012 0.000 0.243 257 D C 0.911 177.271 176.300 0.101 0.000 1.160 257 D CA 0.359 54.414 54.000 0.091 0.000 0.877 257 D CB 0.847 41.679 40.800 0.052 0.000 1.150 257 D HN 0.551 nan 8.370 nan 0.000 0.494 258 c N 3.125 121.785 118.600 0.100 0.000 2.419 258 c HA -0.108 4.454 4.570 -0.012 0.000 0.283 258 c C 1.723 175.855 174.090 0.070 0.000 1.373 258 c CA 0.523 56.906 56.329 0.090 0.000 1.781 258 c CB -1.294 41.261 42.510 0.076 0.000 1.886 258 c HN 0.687 nan 8.230 nan 0.000 0.520 259 N N -0.499 118.237 118.700 0.059 0.000 2.268 259 N HA 0.010 4.743 4.740 -0.012 0.000 0.204 259 N C 0.502 176.040 175.510 0.047 0.000 1.124 259 N CA -0.049 53.030 53.050 0.047 0.000 0.838 259 N CB 0.122 38.631 38.487 0.036 0.000 0.994 259 N HN 0.295 nan 8.380 nan 0.000 0.489 260 T N 0.346 114.935 114.554 0.058 0.000 2.903 260 T HA -0.119 4.224 4.350 -0.012 0.000 0.314 260 T C -0.247 174.488 174.700 0.058 0.000 1.078 260 T CA -0.093 62.039 62.100 0.053 0.000 1.114 260 T CB 0.316 69.222 68.868 0.063 0.000 0.987 260 T HN 0.074 nan 8.240 nan 0.000 0.548 261 D N 1.868 122.296 120.400 0.046 0.000 2.358 261 D HA 0.100 4.733 4.640 -0.012 0.000 0.258 261 D C 1.100 177.440 176.300 0.066 0.000 1.223 261 D CA -0.009 54.019 54.000 0.047 0.000 0.886 261 D CB 0.698 41.517 40.800 0.032 0.000 1.120 261 D HN 0.621 nan 8.370 nan 0.000 0.482 262 T N -0.562 114.037 114.554 0.075 0.000 3.174 262 T HA 0.039 4.382 4.350 -0.012 0.000 0.269 262 T C 1.485 176.235 174.700 0.083 0.000 1.017 262 T CA 0.124 62.283 62.100 0.099 0.000 0.899 262 T CB -0.237 68.698 68.868 0.112 0.000 1.077 262 T HN 0.225 nan 8.240 nan 0.000 0.552 263 S N 0.430 116.167 115.700 0.062 0.000 2.515 263 S HA 0.256 4.719 4.470 -0.012 0.000 0.231 263 S C 1.350 175.981 174.600 0.050 0.000 0.987 263 S CA 0.064 58.295 58.200 0.052 0.000 0.936 263 S CB -0.551 62.672 63.200 0.040 0.000 0.766 263 S HN 0.698 nan 8.310 nan 0.000 0.528 264 G N 0.916 109.749 108.800 0.055 0.000 2.525 264 G HA2 0.542 4.495 3.960 -0.012 0.000 0.287 264 G HA3 0.542 4.495 3.960 -0.012 0.000 0.287 264 G C -0.356 174.581 174.900 0.062 0.000 1.350 264 G CA -0.045 45.084 45.100 0.048 0.000 1.039 264 G HN 0.587 nan 8.290 nan 0.000 0.513 265 T N -3.898 110.686 114.554 0.051 0.000 2.896 265 T HA 0.657 4.999 4.350 -0.012 0.000 0.297 265 T C -0.791 173.931 174.700 0.038 0.000 1.108 265 T CA -0.653 61.487 62.100 0.066 0.000 1.004 265 T CB 1.915 70.818 68.868 0.058 0.000 1.159 265 T HN 0.429 nan 8.240 nan 0.000 0.499 266 T N 1.748 116.344 114.554 0.070 0.000 2.792 266 T HA 0.614 4.957 4.350 -0.012 0.000 0.280 266 T C -0.442 174.251 174.700 -0.011 0.000 0.990 266 T CA -0.589 61.482 62.100 -0.049 0.000 0.960 266 T CB 1.215 70.011 68.868 -0.120 0.000 0.939 266 T HN 0.674 nan 8.240 nan 0.000 0.439 267 V N 4.074 123.886 119.914 -0.170 0.000 2.459 267 V HA 0.560 4.673 4.120 -0.012 0.000 0.295 267 V C -0.878 175.055 176.094 -0.268 0.000 1.029 267 V CA -0.891 61.379 62.300 -0.050 0.000 0.874 267 V CB 0.939 32.761 31.823 -0.002 0.000 0.985 267 V HN 0.773 nan 8.190 nan 0.000 0.438 268 F N 2.718 122.750 119.950 0.137 0.000 2.426 268 F HA 0.523 5.043 4.527 -0.012 0.000 0.348 268 F C 0.351 176.066 175.800 -0.141 0.000 1.124 268 F CA -0.581 57.411 58.000 -0.012 0.000 1.008 268 F CB 1.293 40.385 39.000 0.154 0.000 1.139 268 F HN 0.448 nan 8.300 nan 0.000 0.452 269 N N 3.083 121.670 118.700 -0.188 0.000 2.372 269 N HA 0.572 5.305 4.740 -0.012 0.000 0.285 269 N C -1.351 173.979 175.510 -0.300 0.000 1.008 269 N CA -0.530 52.449 53.050 -0.118 0.000 0.880 269 N CB 1.494 39.970 38.487 -0.018 0.000 1.239 269 N HN 0.256 nan 8.380 nan 0.000 0.484 270 F N -0.230 119.809 119.950 0.150 0.000 2.497 270 F HA 0.444 4.964 4.527 -0.012 0.000 0.331 270 F C 1.921 177.773 175.800 0.087 0.000 1.060 270 F CA -0.679 57.394 58.000 0.123 0.000 0.989 270 F CB 0.940 40.006 39.000 0.110 0.000 1.245 270 F HN 0.535 nan 8.300 nan 0.000 0.486 271 G N 0.483 109.442 108.800 0.266 0.000 2.624 271 G HA2 -0.392 3.561 3.960 -0.012 0.000 0.221 271 G HA3 -0.392 3.561 3.960 -0.012 0.000 0.221 271 G C 1.240 176.215 174.900 0.124 0.000 1.169 271 G CA 1.469 46.661 45.100 0.154 0.000 0.771 271 G HN 0.568 nan 8.290 nan 0.000 0.598 272 N N 0.208 118.987 118.700 0.132 0.000 2.313 272 N HA 0.276 5.009 4.740 -0.012 0.000 0.207 272 N C 1.351 176.918 175.510 0.095 0.000 1.141 272 N CA 1.010 54.113 53.050 0.088 0.000 0.830 272 N CB -0.034 38.488 38.487 0.058 0.000 1.008 272 N HN 0.521 nan 8.380 nan 0.000 0.481 273 G N -1.291 107.589 108.800 0.134 0.000 2.159 273 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.227 273 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.227 273 G C 0.240 175.237 174.900 0.161 0.000 0.986 273 G CA 0.015 45.190 45.100 0.126 0.000 0.651 273 G HN 0.619 nan 8.290 nan 0.000 0.523 274 A N 0.088 123.039 122.820 0.218 0.000 2.498 274 A HA 0.562 4.875 4.320 -0.012 0.000 0.239 274 A C 0.538 178.359 177.584 0.396 0.000 1.068 274 A CA 1.243 53.432 52.037 0.252 0.000 0.766 274 A CB 0.452 19.558 19.000 0.178 0.000 1.003 274 A HN 0.818 nan 8.150 nan 0.000 0.497 275 K N 2.481 123.066 120.400 0.308 0.000 2.471 275 K HA 0.551 4.863 4.320 -0.012 0.000 0.252 275 K C -1.736 175.053 176.600 0.314 0.000 0.938 275 K CA -0.596 55.876 56.287 0.308 0.000 0.796 275 K CB 0.944 33.554 32.500 0.184 0.000 1.161 275 K HN 0.536 nan 8.250 nan 0.000 0.425 276 I N 3.382 124.211 120.570 0.432 0.000 2.466 276 I HA 0.239 4.402 4.170 -0.012 0.000 0.289 276 I C -0.421 175.917 176.117 0.369 0.000 1.026 276 I CA -0.565 60.946 61.300 0.352 0.000 1.078 276 I CB 1.844 40.048 38.000 0.341 0.000 1.249 276 I HN 0.588 nan 8.210 nan 0.000 0.429 277 T N 5.703 120.388 114.554 0.218 0.000 2.758 277 T HA 0.544 4.887 4.350 -0.012 0.000 0.285 277 T C -0.013 174.760 174.700 0.121 0.000 0.981 277 T CA -0.415 61.796 62.100 0.184 0.000 0.965 277 T CB 1.609 70.543 68.868 0.109 0.000 0.927 277 T HN 0.221 nan 8.240 nan 0.000 0.448 278 V N 6.984 127.008 119.914 0.184 0.000 2.398 278 V HA 0.412 4.525 4.120 -0.012 0.000 0.286 278 V C -2.088 174.019 176.094 0.023 0.000 1.026 278 V CA -2.399 59.916 62.300 0.024 0.000 0.868 278 V CB 1.465 33.496 31.823 0.347 0.000 0.982 278 V HN 0.682 nan 8.190 nan 0.000 0.443 279 P HA 0.163 nan 4.420 nan 0.000 0.271 279 P C 0.058 177.432 177.300 0.124 0.000 1.216 279 P CA -0.159 62.929 63.100 -0.020 0.000 0.771 279 P CB 0.773 32.436 31.700 -0.062 0.000 0.864 280 N N 1.047 119.862 118.700 0.192 0.000 2.585 280 N HA -0.098 4.635 4.740 -0.012 0.000 0.188 280 N C 1.603 177.285 175.510 0.287 0.000 1.102 280 N CA 1.227 54.474 53.050 0.329 0.000 0.920 280 N CB -0.796 37.817 38.487 0.209 0.000 0.963 280 N HN 0.536 nan 8.380 nan 0.000 0.447 281 T N -1.287 113.360 114.554 0.155 0.000 2.803 281 T HA -0.095 4.247 4.350 -0.012 0.000 0.269 281 T C 1.366 176.106 174.700 0.066 0.000 1.052 281 T CA 0.886 63.051 62.100 0.107 0.000 1.136 281 T CB -0.090 68.823 68.868 0.075 0.000 0.864 281 T HN 0.079 nan 8.240 nan 0.000 0.467 282 E N 0.707 120.894 120.200 -0.023 0.000 2.463 282 E HA -0.045 4.298 4.350 -0.012 0.000 0.201 282 E C 0.429 176.730 176.600 -0.497 0.000 1.045 282 E CA 0.720 56.964 56.400 -0.260 0.000 0.872 282 E CB -0.207 29.245 29.700 -0.413 0.000 0.797 282 E HN 0.806 nan 8.360 nan 0.000 0.538 283 Y N -0.959 119.392 120.300 0.085 0.000 2.584 283 Y HA 0.176 4.719 4.550 -0.012 0.000 0.254 283 Y C 0.280 176.292 175.900 0.187 0.000 1.177 283 Y CA -0.214 57.916 58.100 0.050 0.000 1.216 283 Y CB 1.005 39.480 38.460 0.024 0.000 1.172 283 Y HN -0.280 nan 8.280 nan 0.000 0.529 284 V N 0.932 120.987 119.914 0.236 0.000 2.325 284 V HA 0.175 4.287 4.120 -0.012 0.000 0.280 284 V C -1.302 174.893 176.094 0.168 0.000 1.016 284 V CA -1.059 61.373 62.300 0.219 0.000 0.818 284 V CB 0.581 32.508 31.823 0.173 0.000 1.019 284 V HN 0.122 nan 8.190 nan 0.000 0.434 285 Y N 4.486 124.811 120.300 0.043 0.000 2.353 285 Y HA 0.438 4.980 4.550 -0.012 0.000 0.340 285 Y C 0.592 176.499 175.900 0.011 0.000 0.972 285 Y CA -0.511 57.589 58.100 -0.000 0.000 1.157 285 Y CB 1.102 39.540 38.460 -0.036 0.000 1.157 285 Y HN 0.570 nan 8.280 nan 0.000 0.495 286 Q N 5.322 124.917 119.800 -0.343 0.000 2.286 286 Q HA 0.123 4.455 4.340 -0.012 0.000 0.267 286 Q C -0.560 175.289 176.000 -0.252 0.000 1.028 286 Q CA -0.011 55.660 55.803 -0.219 0.000 0.901 286 Q CB 0.617 29.238 28.738 -0.194 0.000 1.183 286 Q HN 0.712 nan 8.270 nan 0.000 0.392 287 N N 0.572 119.257 118.700 -0.025 0.000 2.458 287 N HA 0.163 4.895 4.740 -0.012 0.000 0.271 287 N C 1.257 176.782 175.510 0.024 0.000 1.210 287 N CA 0.028 53.107 53.050 0.048 0.000 0.978 287 N CB 0.596 39.172 38.487 0.148 0.000 1.206 287 N HN 0.679 nan 8.380 nan 0.000 0.536 288 G N -0.488 108.338 108.800 0.044 0.000 2.450 288 G HA2 -0.226 3.726 3.960 -0.012 0.000 0.220 288 G HA3 -0.226 3.726 3.960 -0.012 0.000 0.220 288 G C 0.373 175.293 174.900 0.033 0.000 1.130 288 G CA 1.210 46.327 45.100 0.029 0.000 0.760 288 G HN 0.753 nan 8.290 nan 0.000 0.557 289 D N -0.730 119.703 120.400 0.055 0.000 2.399 289 D HA 0.418 5.051 4.640 -0.012 0.000 0.288 289 D C 1.448 177.780 176.300 0.052 0.000 1.197 289 D CA 0.025 54.056 54.000 0.053 0.000 1.081 289 D CB -0.321 40.520 40.800 0.067 0.000 1.139 289 D HN -0.038 nan 8.370 nan 0.000 0.554 290 G N -1.477 107.357 108.800 0.056 0.000 3.518 290 G HA2 0.333 4.286 3.960 -0.012 0.000 0.273 290 G HA3 0.333 4.286 3.960 -0.012 0.000 0.273 290 G C 0.050 175.001 174.900 0.085 0.000 1.199 290 G CA 0.135 45.268 45.100 0.055 0.000 0.899 290 G HN 0.652 nan 8.290 nan 0.000 0.533 291 T N -3.114 111.517 114.554 0.128 0.000 2.942 291 T HA 0.631 4.974 4.350 -0.012 0.000 0.289 291 T C -0.652 174.182 174.700 0.223 0.000 1.044 291 T CA -0.858 61.369 62.100 0.212 0.000 1.023 291 T CB 2.269 71.327 68.868 0.317 0.000 1.123 291 T HN -0.038 nan 8.240 nan 0.000 0.512 292 c N 1.642 120.407 118.600 0.276 0.000 2.547 292 c HA 0.624 5.187 4.570 -0.012 0.000 0.313 292 c C 0.100 174.270 174.090 0.133 0.000 1.191 292 c CA -1.032 55.412 56.329 0.191 0.000 1.474 292 c CB 0.752 43.361 42.510 0.165 0.000 2.081 292 c HN 0.916 nan 8.230 nan 0.000 0.476 293 L N 1.909 123.136 121.223 0.007 0.000 2.395 293 L HA 0.266 4.599 4.340 -0.012 0.000 0.269 293 L C 0.076 177.043 176.870 0.161 0.000 1.133 293 L CA -0.083 54.665 54.840 -0.154 0.000 0.812 293 L CB 0.447 42.390 42.059 -0.194 0.000 1.125 293 L HN 0.683 nan 8.230 nan 0.000 0.452 294 W N 1.912 123.211 121.300 -0.002 0.000 2.158 294 W HA 0.196 4.849 4.660 -0.012 0.000 0.339 294 W C 1.224 177.783 176.519 0.067 0.000 1.294 294 W CA -0.411 56.982 57.345 0.080 0.000 1.231 294 W CB 0.867 30.381 29.460 0.090 0.000 1.143 294 W HN 0.568 nan 8.180 nan 0.000 0.571 295 G N 4.131 112.803 108.800 -0.213 0.000 2.848 295 G HA2 0.057 4.010 3.960 -0.012 0.000 0.208 295 G HA3 0.057 4.010 3.960 -0.012 0.000 0.208 295 G C 0.037 174.689 174.900 -0.414 0.000 1.152 295 G CA -0.052 44.896 45.100 -0.254 0.000 0.789 295 G HN 0.337 nan 8.290 nan 0.000 0.531 296 I N 0.331 120.393 120.570 -0.847 0.000 2.474 296 I HA 0.376 4.538 4.170 -0.012 0.000 0.294 296 I C -0.888 175.030 176.117 -0.331 0.000 1.005 296 I CA -0.764 60.082 61.300 -0.757 0.000 1.113 296 I CB 2.209 39.525 38.000 -1.139 0.000 1.289 296 I HN -0.093 nan 8.210 nan 0.000 0.436 297 Q N 6.532 126.147 119.800 -0.307 0.000 2.423 297 Q HA 0.527 4.859 4.340 -0.012 0.000 0.278 297 Q C -2.628 173.453 176.000 0.134 0.000 1.097 297 Q CA -2.003 53.767 55.803 -0.055 0.000 0.809 297 Q CB 2.397 30.896 28.738 -0.397 0.000 1.391 297 Q HN 0.254 nan 8.270 nan 0.000 0.428 298 P HA 0.253 nan 4.420 nan 0.000 0.279 298 P C -0.653 176.842 177.300 0.324 0.000 1.239 298 P CA -0.083 63.211 63.100 0.323 0.000 0.789 298 P CB 1.338 33.190 31.700 0.253 0.000 0.933 299 S N 0.858 116.745 115.700 0.311 0.000 2.552 299 S HA 0.225 4.687 4.470 -0.012 0.000 0.272 299 S C 0.240 174.964 174.600 0.205 0.000 1.150 299 S CA -0.551 57.807 58.200 0.263 0.000 0.849 299 S CB 0.797 64.184 63.200 0.312 0.000 1.113 299 S HN 0.225 nan 8.310 nan 0.000 0.458 300 D N 1.359 121.847 120.400 0.146 0.000 2.264 300 D HA 0.082 4.715 4.640 -0.012 0.000 0.208 300 D C -0.149 176.222 176.300 0.120 0.000 0.966 300 D CA 1.216 55.289 54.000 0.122 0.000 0.864 300 D CB 0.047 40.898 40.800 0.085 0.000 0.933 300 D HN 0.516 nan 8.370 nan 0.000 0.499 301 D N 0.022 120.485 120.400 0.106 0.000 2.192 301 D HA 0.195 4.828 4.640 -0.012 0.000 0.246 301 D C -0.321 176.046 176.300 0.110 0.000 1.042 301 D CA -0.113 53.938 54.000 0.085 0.000 0.847 301 D CB 1.866 42.679 40.800 0.023 0.000 1.186 301 D HN -0.215 nan 8.370 nan 0.000 0.461 302 T N 2.515 117.139 114.554 0.117 0.000 2.733 302 T HA 0.479 4.822 4.350 -0.012 0.000 0.294 302 T C 0.330 175.013 174.700 -0.028 0.000 0.956 302 T CA -0.309 61.833 62.100 0.071 0.000 0.987 302 T CB 0.364 69.370 68.868 0.231 0.000 0.920 302 T HN 0.203 nan 8.240 nan 0.000 0.470 303 I N 3.927 124.425 120.570 -0.120 0.000 2.534 303 I HA 0.348 4.510 4.170 -0.012 0.000 0.288 303 I C -0.721 175.273 176.117 -0.205 0.000 1.077 303 I CA -0.870 60.372 61.300 -0.095 0.000 1.051 303 I CB 2.168 40.157 38.000 -0.019 0.000 1.234 303 I HN 0.350 nan 8.210 nan 0.000 0.425 304 L N 5.905 126.984 121.223 -0.239 0.000 2.259 304 L HA 0.524 4.857 4.340 -0.012 0.000 0.288 304 L C 0.851 177.679 176.870 -0.070 0.000 1.051 304 L CA -0.161 54.488 54.840 -0.319 0.000 0.824 304 L CB 0.981 42.581 42.059 -0.764 0.000 1.206 304 L HN 0.762 nan 8.230 nan 0.000 0.429 305 G N 1.095 109.893 108.800 -0.003 0.000 2.574 305 G HA2 0.097 4.050 3.960 -0.012 0.000 0.248 305 G HA3 0.097 4.050 3.960 -0.012 0.000 0.248 305 G C 0.350 175.298 174.900 0.080 0.000 1.422 305 G CA -0.228 44.903 45.100 0.051 0.000 1.051 305 G HN 0.518 nan 8.290 nan 0.000 0.560 306 D N 0.530 120.965 120.400 0.059 0.000 2.149 306 D HA -0.149 4.484 4.640 -0.012 0.000 0.198 306 D C 2.280 178.600 176.300 0.033 0.000 0.990 306 D CA 1.409 55.442 54.000 0.055 0.000 0.839 306 D CB -0.094 40.797 40.800 0.152 0.000 0.948 306 D HN 0.469 nan 8.370 nan 0.000 0.460 307 N N 0.348 119.057 118.700 0.015 0.000 2.453 307 N HA -0.165 4.567 4.740 -0.012 0.000 0.183 307 N C 1.595 177.126 175.510 0.036 0.000 1.041 307 N CA 0.459 53.490 53.050 -0.032 0.000 0.900 307 N CB -0.724 37.655 38.487 -0.180 0.000 0.961 307 N HN 0.296 nan 8.380 nan 0.000 0.443 308 F N 1.059 120.953 119.950 -0.092 0.000 2.243 308 F HA 0.303 4.822 4.527 -0.012 0.000 0.287 308 F C 2.012 177.798 175.800 -0.024 0.000 1.067 308 F CA 0.220 58.163 58.000 -0.095 0.000 1.304 308 F CB -0.220 38.606 39.000 -0.291 0.000 1.087 308 F HN -0.091 nan 8.300 nan 0.000 0.513 309 L N 0.583 121.785 121.223 -0.035 0.000 2.127 309 L HA -0.171 4.162 4.340 -0.012 0.000 0.211 309 L C 2.446 179.141 176.870 -0.291 0.000 1.089 309 L CA 1.134 55.875 54.840 -0.166 0.000 0.757 309 L CB -0.724 41.331 42.059 -0.007 0.000 0.899 309 L HN 0.101 nan 8.230 nan 0.000 0.434 310 R N -0.699 119.621 120.500 -0.300 0.000 2.211 310 R HA -0.143 4.190 4.340 -0.012 0.000 0.240 310 R C 1.331 177.286 176.300 -0.575 0.000 1.144 310 R CA 0.879 56.709 56.100 -0.449 0.000 0.992 310 R CB -0.267 29.738 30.300 -0.492 0.000 0.869 310 R HN 0.549 nan 8.270 nan 0.000 0.462 311 H N -1.778 117.186 119.070 -0.176 0.000 2.594 311 H HA 0.362 4.911 4.556 -0.012 0.000 0.279 311 H C -0.014 175.174 175.328 -0.234 0.000 1.042 311 H CA 0.136 56.086 56.048 -0.162 0.000 1.177 311 H CB 0.711 30.397 29.762 -0.127 0.000 1.524 311 H HN 0.095 nan 8.280 nan 0.000 0.537 312 A N 0.578 123.258 122.820 -0.233 0.000 2.374 312 A HA 0.443 4.755 4.320 -0.012 0.000 0.317 312 A C -1.712 175.848 177.584 -0.040 0.000 1.094 312 A CA -0.649 51.288 52.037 -0.166 0.000 0.765 312 A CB 1.650 20.466 19.000 -0.306 0.000 1.268 312 A HN 0.223 nan 8.150 nan 0.000 0.438 313 Y N 1.368 121.639 120.300 -0.049 0.000 2.326 313 Y HA 0.613 5.156 4.550 -0.011 0.000 0.337 313 Y C -1.058 174.778 175.900 -0.106 0.000 1.023 313 Y CA -0.365 57.740 58.100 0.009 0.000 1.143 313 Y CB 1.074 39.605 38.460 0.118 0.000 1.183 313 Y HN 0.518 nan 8.280 nan 0.000 0.485 314 L N 6.996 128.021 121.223 -0.330 0.000 2.381 314 L HA 0.398 4.730 4.340 -0.012 0.000 0.274 314 L C -1.353 175.385 176.870 -0.221 0.000 0.988 314 L CA -0.738 53.932 54.840 -0.283 0.000 0.824 314 L CB 1.780 43.621 42.059 -0.364 0.000 1.263 314 L HN 0.538 nan 8.230 nan 0.000 0.410 315 L N 3.949 125.067 121.223 -0.175 0.000 2.297 315 L HA 0.486 4.819 4.340 -0.012 0.000 0.277 315 L C -1.137 175.622 176.870 -0.185 0.000 1.040 315 L CA -0.084 54.704 54.840 -0.087 0.000 0.867 315 L CB -0.011 42.034 42.059 -0.023 0.000 1.244 315 L HN 0.320 nan 8.230 nan 0.000 0.433 316 Y N 3.655 123.783 120.300 -0.286 0.000 2.359 316 Y HA 0.341 4.884 4.550 -0.011 0.000 0.334 316 Y C 0.751 176.381 175.900 -0.448 0.000 1.058 316 Y CA 0.077 57.930 58.100 -0.412 0.000 1.244 316 Y CB 0.577 38.633 38.460 -0.673 0.000 1.187 316 Y HN 0.591 nan 8.280 nan 0.000 0.510 317 N N 4.440 123.041 118.700 -0.166 0.000 2.569 317 N HA 0.202 4.935 4.740 -0.012 0.000 0.254 317 N C -0.023 175.437 175.510 -0.083 0.000 1.004 317 N CA -0.161 52.811 53.050 -0.131 0.000 0.904 317 N CB 0.742 39.186 38.487 -0.072 0.000 1.165 317 N HN 0.758 nan 8.380 nan 0.000 0.513 318 L N 1.256 122.411 121.223 -0.115 0.000 2.291 318 L HA 0.002 4.335 4.340 -0.012 0.000 0.214 318 L C 1.046 178.001 176.870 0.143 0.000 1.120 318 L CA 0.696 55.509 54.840 -0.045 0.000 0.799 318 L CB 0.092 42.063 42.059 -0.146 0.000 0.925 318 L HN 0.389 nan 8.230 nan 0.000 0.446 319 D N 0.283 120.720 120.400 0.062 0.000 2.162 319 D HA -0.031 4.602 4.640 -0.012 0.000 0.205 319 D C 2.135 178.469 176.300 0.056 0.000 0.964 319 D CA 1.353 55.391 54.000 0.063 0.000 0.847 319 D CB 0.205 41.026 40.800 0.035 0.000 0.988 319 D HN 0.237 nan 8.370 nan 0.000 0.480 320 A N 0.394 123.237 122.820 0.038 0.000 2.178 320 A HA -0.013 4.300 4.320 -0.012 0.000 0.211 320 A C 0.352 177.962 177.584 0.043 0.000 1.157 320 A CA 0.086 52.139 52.037 0.027 0.000 0.780 320 A CB -0.134 18.870 19.000 0.006 0.000 0.828 320 A HN 0.132 nan 8.150 nan 0.000 0.476 321 N N 0.708 119.459 118.700 0.085 0.000 2.727 321 N HA -0.125 4.608 4.740 -0.012 0.000 0.251 321 N C -0.148 175.400 175.510 0.064 0.000 1.040 321 N CA 1.485 54.614 53.050 0.133 0.000 0.712 321 N CB -1.943 36.614 38.487 0.116 0.000 0.912 321 N HN 0.822 nan 8.380 nan 0.000 0.545 322 T N -2.506 112.056 114.554 0.014 0.000 2.906 322 T HA 0.807 5.150 4.350 -0.012 0.000 0.295 322 T C 0.064 174.703 174.700 -0.101 0.000 1.061 322 T CA -0.852 61.226 62.100 -0.036 0.000 1.000 322 T CB 2.407 71.249 68.868 -0.043 0.000 1.103 322 T HN 0.153 nan 8.240 nan 0.000 0.486 323 I N 2.036 122.509 120.570 -0.162 0.000 2.410 323 I HA 0.395 4.558 4.170 -0.012 0.000 0.286 323 I C -0.138 175.818 176.117 -0.269 0.000 1.009 323 I CA -0.794 60.324 61.300 -0.303 0.000 1.111 323 I CB 2.044 39.764 38.000 -0.467 0.000 1.262 323 I HN 0.619 nan 8.210 nan 0.000 0.443 324 S N 7.044 122.596 115.700 -0.247 0.000 2.480 324 S HA 0.686 5.148 4.470 -0.012 0.000 0.286 324 S C -0.301 174.160 174.600 -0.231 0.000 1.180 324 S CA -0.435 57.644 58.200 -0.201 0.000 1.075 324 S CB 1.133 64.241 63.200 -0.154 0.000 0.996 324 S HN 0.366 nan 8.310 nan 0.000 0.487 325 I N 2.124 122.565 120.570 -0.215 0.000 2.582 325 I HA 0.744 4.907 4.170 -0.012 0.000 0.292 325 I C -0.320 175.705 176.117 -0.154 0.000 1.066 325 I CA -0.566 60.615 61.300 -0.197 0.000 1.053 325 I CB 2.051 39.910 38.000 -0.236 0.000 1.241 325 I HN 0.718 nan 8.210 nan 0.000 0.421 326 A N 3.987 126.730 122.820 -0.127 0.000 2.587 326 A HA 0.656 4.968 4.320 -0.012 0.000 0.293 326 A C -1.088 176.516 177.584 0.033 0.000 1.087 326 A CA -0.612 51.387 52.037 -0.064 0.000 0.692 326 A CB 1.690 20.576 19.000 -0.191 0.000 1.291 326 A HN 0.578 nan 8.150 nan 0.000 0.407 327 Q N 0.597 120.436 119.800 0.066 0.000 2.263 327 Q HA 0.290 4.623 4.340 -0.012 0.000 0.289 327 Q C -0.091 175.950 176.000 0.068 0.000 1.061 327 Q CA 0.603 56.440 55.803 0.058 0.000 0.927 327 Q CB 0.561 29.334 28.738 0.057 0.000 1.154 327 Q HN 0.988 nan 8.270 nan 0.000 0.378 328 V N 4.893 124.813 119.914 0.009 0.000 2.843 328 V HA 0.128 4.241 4.120 -0.012 0.000 0.305 328 V C -0.285 175.712 176.094 -0.163 0.000 1.065 328 V CA 0.186 62.482 62.300 -0.007 0.000 1.116 328 V CB 0.959 32.723 31.823 -0.099 0.000 0.968 328 V HN 0.832 nan 8.190 nan 0.000 0.487 329 K N 5.417 125.770 120.400 -0.079 0.000 2.483 329 K HA 0.349 4.662 4.320 -0.012 0.000 0.256 329 K C -1.692 174.914 176.600 0.011 0.000 0.961 329 K CA -0.639 55.579 56.287 -0.114 0.000 0.873 329 K CB 0.794 33.244 32.500 -0.082 0.000 1.107 329 K HN 0.685 nan 8.250 nan 0.000 0.432 330 Y N 2.114 122.520 120.300 0.176 0.000 2.531 330 Y HA 0.189 4.732 4.550 -0.012 0.000 0.347 330 Y C 0.796 176.778 175.900 0.136 0.000 1.024 330 Y CA -0.009 58.221 58.100 0.216 0.000 1.306 330 Y CB 0.993 39.532 38.460 0.132 0.000 1.149 330 Y HN 0.411 nan 8.280 nan 0.000 0.527 331 T N 0.392 115.116 114.554 0.284 0.000 2.942 331 T HA 0.246 4.589 4.350 -0.012 0.000 0.327 331 T C 0.732 175.478 174.700 0.078 0.000 1.360 331 T CA -0.192 61.981 62.100 0.123 0.000 1.055 331 T CB 0.898 69.781 68.868 0.025 0.000 1.261 331 T HN 0.610 nan 8.240 nan 0.000 0.485 332 T N 0.168 114.754 114.554 0.053 0.000 3.088 332 T HA 0.163 4.505 4.350 -0.012 0.000 0.259 332 T C 0.411 175.102 174.700 -0.016 0.000 1.122 332 T CA 0.122 62.239 62.100 0.028 0.000 1.095 332 T CB -0.256 68.631 68.868 0.032 0.000 0.930 332 T HN 0.525 nan 8.240 nan 0.000 0.508 333 D N 2.225 122.605 120.400 -0.032 0.000 2.443 333 D HA 0.412 5.045 4.640 -0.012 0.000 0.239 333 D C -0.317 175.924 176.300 -0.099 0.000 1.136 333 D CA 0.486 54.450 54.000 -0.060 0.000 0.879 333 D CB 1.059 41.818 40.800 -0.068 0.000 1.195 333 D HN 0.271 nan 8.370 nan 0.000 0.443 334 S N 0.291 115.935 115.700 -0.093 0.000 2.540 334 S HA 0.531 4.994 4.470 -0.012 0.000 0.275 334 S C -1.246 173.295 174.600 -0.098 0.000 1.123 334 S CA -0.684 57.451 58.200 -0.108 0.000 0.907 334 S CB 1.152 64.307 63.200 -0.074 0.000 1.081 334 S HN 0.223 nan 8.310 nan 0.000 0.476 335 S N 4.832 120.463 115.700 -0.115 0.000 2.385 335 S HA 0.436 4.899 4.470 -0.012 0.000 0.191 335 S C -1.027 173.526 174.600 -0.078 0.000 1.196 335 S CA -0.532 57.614 58.200 -0.091 0.000 1.178 335 S CB -0.258 62.879 63.200 -0.105 0.000 1.258 335 S HN 0.654 nan 8.310 nan 0.000 0.430 336 I N 4.127 124.670 120.570 -0.046 0.000 2.395 336 I HA 0.403 4.565 4.170 -0.012 0.000 0.289 336 I C 0.479 176.593 176.117 -0.005 0.000 1.023 336 I CA -0.089 61.200 61.300 -0.018 0.000 1.350 336 I CB 1.607 39.607 38.000 -0.000 0.000 1.409 336 I HN 0.654 nan 8.210 nan 0.000 0.507 337 S N 4.967 120.671 115.700 0.008 0.000 2.542 337 S HA 0.821 5.284 4.470 -0.012 0.000 0.293 337 S C -0.330 174.288 174.600 0.030 0.000 1.089 337 S CA -0.967 57.242 58.200 0.014 0.000 0.961 337 S CB 1.875 65.080 63.200 0.008 0.000 1.062 337 S HN 0.708 nan 8.310 nan 0.000 0.483 338 A N 1.546 124.383 122.820 0.029 0.000 2.425 338 A HA 0.624 4.937 4.320 -0.012 0.000 0.242 338 A C 0.604 178.210 177.584 0.036 0.000 1.077 338 A CA -0.111 51.948 52.037 0.037 0.000 0.781 338 A CB -0.291 18.728 19.000 0.032 0.000 1.020 338 A HN 1.816 nan 8.150 nan 0.000 0.494 339 V N 0.000 119.939 119.914 0.042 0.000 2.409 339 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 339 V CA 0.000 62.320 62.300 0.033 0.000 1.235 339 V CB 0.000 31.843 31.823 0.033 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556