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_E 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 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 S N 0.289 116.025 115.700 0.061 0.000 2.627 2 S HA 0.889 5.359 4.470 -0.000 0.000 0.283 2 S C -0.802 173.855 174.600 0.095 0.000 1.127 2 S CA -0.874 57.379 58.200 0.088 0.000 0.863 2 S CB 1.673 64.920 63.200 0.078 0.000 1.121 2 S HN 0.346 nan 8.310 nan 0.000 0.479 3 I N 1.791 122.449 120.570 0.146 0.000 2.439 3 I HA 0.331 4.501 4.170 -0.000 0.000 0.283 3 I C -0.347 175.874 176.117 0.174 0.000 1.023 3 I CA -0.446 60.946 61.300 0.153 0.000 1.100 3 I CB 1.959 40.062 38.000 0.170 0.000 1.238 3 I HN 0.553 nan 8.210 nan 0.000 0.445 4 S N 6.225 121.987 115.700 0.104 0.000 2.545 4 S HA 0.598 5.068 4.470 -0.000 0.000 0.275 4 S C -0.550 174.100 174.600 0.084 0.000 1.299 4 S CA -0.347 57.898 58.200 0.075 0.000 1.048 4 S CB 1.264 64.494 63.200 0.051 0.000 0.938 4 S HN 0.390 nan 8.310 nan 0.000 0.496 5 L N 2.972 124.234 121.223 0.065 0.000 2.409 5 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 5 L C -0.082 176.805 176.870 0.029 0.000 0.980 5 L CA -0.185 54.693 54.840 0.063 0.000 0.826 5 L CB 1.973 44.104 42.059 0.119 0.000 1.268 5 L HN 0.594 nan 8.230 nan 0.000 0.407 6 S N 4.887 120.606 115.700 0.031 0.000 2.533 6 S HA 0.472 4.942 4.470 -0.000 0.000 0.282 6 S C -0.324 174.292 174.600 0.027 0.000 1.304 6 S CA -0.317 57.903 58.200 0.034 0.000 1.063 6 S CB -0.118 63.100 63.200 0.031 0.000 0.881 6 S HN 0.565 nan 8.310 nan 0.000 0.493 7 L N 6.143 127.392 121.223 0.044 0.000 2.272 7 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 7 L C -0.323 176.618 176.870 0.118 0.000 1.032 7 L CA -0.516 54.372 54.840 0.081 0.000 0.810 7 L CB 1.068 43.175 42.059 0.081 0.000 1.205 7 L HN 0.596 nan 8.230 nan 0.000 0.422 8 I N 3.419 124.027 120.570 0.065 0.000 2.337 8 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 8 I C 0.537 176.586 176.117 -0.113 0.000 1.046 8 I CA -0.258 61.038 61.300 -0.007 0.000 1.324 8 I CB 0.699 38.676 38.000 -0.039 0.000 1.409 8 I HN 0.529 nan 8.210 nan 0.000 0.494 9 N N 6.312 124.896 118.700 -0.193 0.000 2.406 9 N HA -0.016 4.724 4.740 -0.000 0.000 0.269 9 N C 0.451 175.718 175.510 -0.405 0.000 1.210 9 N CA 0.470 53.176 53.050 -0.573 0.000 0.966 9 N CB 0.328 38.617 38.487 -0.329 0.000 1.293 9 N HN 0.537 nan 8.380 nan 0.000 0.491 10 E N 1.818 121.763 120.200 -0.426 0.000 2.463 10 E HA 0.172 4.522 4.350 -0.000 0.000 0.193 10 E C 0.968 177.449 176.600 -0.199 0.000 1.041 10 E CA 0.130 56.388 56.400 -0.237 0.000 0.879 10 E CB 0.231 29.830 29.700 -0.168 0.000 0.997 10 E HN 0.857 nan 8.360 nan 0.000 0.478 11 G N 1.680 110.326 108.800 -0.255 0.000 3.662 11 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 11 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 11 G C -1.505 173.347 174.900 -0.079 0.000 1.815 11 G CA -0.013 45.005 45.100 -0.138 0.000 1.373 11 G HN 0.218 nan 8.290 nan 0.000 0.571 12 P HA 0.288 nan 4.420 nan 0.000 0.233 12 P C 0.571 177.864 177.300 -0.011 0.000 1.167 12 P CA 2.070 65.193 63.100 0.038 0.000 0.770 12 P CB 0.653 32.380 31.700 0.045 0.000 0.837 13 S N -1.877 113.765 115.700 -0.097 0.000 2.643 13 S HA 0.552 5.022 4.470 -0.000 0.000 0.270 13 S C -2.086 172.389 174.600 -0.209 0.000 1.166 13 S CA -0.612 57.559 58.200 -0.048 0.000 0.815 13 S CB 0.588 63.770 63.200 -0.029 0.000 1.139 13 S HN -0.125 nan 8.310 nan 0.000 0.472 14 Y N 0.723 120.976 120.300 -0.078 0.000 2.350 14 Y HA 0.728 5.278 4.550 -0.000 0.000 0.338 14 Y C 0.344 176.185 175.900 -0.098 0.000 0.961 14 Y CA -0.473 57.575 58.100 -0.087 0.000 1.100 14 Y CB 1.976 40.376 38.460 -0.099 0.000 1.179 14 Y HN 0.817 nan 8.280 nan 0.000 0.454 15 A N 1.790 124.618 122.820 0.013 0.000 2.384 15 A HA 0.925 5.245 4.320 -0.000 0.000 0.312 15 A C -0.899 176.671 177.584 -0.024 0.000 1.113 15 A CA -0.691 51.326 52.037 -0.033 0.000 0.779 15 A CB 1.539 20.503 19.000 -0.060 0.000 1.307 15 A HN 0.564 nan 8.150 nan 0.000 0.436 16 S N -0.068 115.604 115.700 -0.048 0.000 2.569 16 S HA 0.441 4.911 4.470 -0.000 0.000 0.280 16 S C -0.931 173.643 174.600 -0.043 0.000 1.111 16 S CA -0.704 57.473 58.200 -0.038 0.000 0.887 16 S CB 1.598 64.772 63.200 -0.043 0.000 1.095 16 S HN 0.586 nan 8.310 nan 0.000 0.476 17 K N 1.454 121.840 120.400 -0.025 0.000 2.339 17 K HA 0.535 4.855 4.320 -0.000 0.000 0.286 17 K C -0.882 175.704 176.600 -0.023 0.000 1.050 17 K CA -0.273 56.004 56.287 -0.016 0.000 0.956 17 K CB 1.150 33.648 32.500 -0.004 0.000 0.990 17 K HN 0.278 nan 8.250 nan 0.000 0.475 18 V N 2.141 122.046 119.914 -0.016 0.000 2.760 18 V HA 0.359 4.479 4.120 -0.000 0.000 0.309 18 V C -1.148 174.971 176.094 0.041 0.000 1.077 18 V CA -0.464 61.825 62.300 -0.019 0.000 0.910 18 V CB 2.349 34.107 31.823 -0.109 0.000 1.008 18 V HN 0.791 nan 8.190 nan 0.000 0.424 19 S N 4.285 120.009 115.700 0.041 0.000 2.565 19 S HA 0.851 5.321 4.470 -0.000 0.000 0.290 19 S C -0.790 173.854 174.600 0.074 0.000 1.150 19 S CA -0.550 57.689 58.200 0.064 0.000 1.058 19 S CB 1.776 65.008 63.200 0.053 0.000 1.032 19 S HN 0.726 nan 8.310 nan 0.000 0.510 20 V N 1.449 121.411 119.914 0.080 0.000 2.709 20 V HA 0.909 5.029 4.120 -0.000 0.000 0.308 20 V C 0.355 176.564 176.094 0.192 0.000 1.062 20 V CA -0.014 62.296 62.300 0.016 0.000 0.901 20 V CB 1.020 32.642 31.823 -0.335 0.000 1.003 20 V HN 1.290 nan 8.190 nan 0.000 0.425 21 G N 3.297 112.208 108.800 0.185 0.000 2.663 21 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 21 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 21 G C 0.676 175.675 174.900 0.167 0.000 1.288 21 G CA 0.243 45.516 45.100 0.288 0.000 0.836 21 G HN 1.587 nan 8.290 nan 0.000 0.584 22 S N -0.253 115.532 115.700 0.143 0.000 2.400 22 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 22 S C 1.657 176.300 174.600 0.072 0.000 1.025 22 S CA 1.999 60.252 58.200 0.088 0.000 0.993 22 S CB -0.279 62.964 63.200 0.072 0.000 0.808 22 S HN 1.694 nan 8.310 nan 0.000 0.478 23 N N 1.024 119.771 118.700 0.079 0.000 2.268 23 N HA 0.084 4.824 4.740 -0.000 0.000 0.204 23 N C -0.510 175.041 175.510 0.068 0.000 1.124 23 N CA -0.084 53.000 53.050 0.056 0.000 0.838 23 N CB -0.581 37.924 38.487 0.030 0.000 0.994 23 N HN 0.451 nan 8.380 nan 0.000 0.489 24 K N 0.851 121.306 120.400 0.092 0.000 3.689 24 K HA -0.212 4.108 4.320 -0.000 0.000 0.276 24 K C -0.903 175.753 176.600 0.094 0.000 0.932 24 K CA 0.504 56.843 56.287 0.087 0.000 0.758 24 K CB -1.463 31.070 32.500 0.056 0.000 1.500 24 K HN 0.584 nan 8.250 nan 0.000 0.448 25 Q N 1.376 121.263 119.800 0.145 0.000 2.281 25 Q HA 0.050 4.390 4.340 -0.000 0.000 0.267 25 Q C 0.103 176.181 176.000 0.129 0.000 1.053 25 Q CA 0.076 55.966 55.803 0.146 0.000 0.905 25 Q CB 0.885 29.761 28.738 0.229 0.000 1.195 25 Q HN 0.225 nan 8.270 nan 0.000 0.398 26 Q N 2.787 122.636 119.800 0.083 0.000 2.293 26 Q HA 0.003 4.343 4.340 -0.000 0.000 0.263 26 Q C -0.799 175.239 176.000 0.063 0.000 1.002 26 Q CA -0.024 55.817 55.803 0.063 0.000 0.910 26 Q CB 0.595 29.357 28.738 0.039 0.000 1.185 26 Q HN 0.406 nan 8.270 nan 0.000 0.401 27 Q N 2.503 122.340 119.800 0.062 0.000 2.309 27 Q HA 0.367 4.707 4.340 -0.000 0.000 0.264 27 Q C -0.989 175.022 176.000 0.019 0.000 1.008 27 Q CA -0.430 55.403 55.803 0.050 0.000 0.853 27 Q CB 2.140 30.923 28.738 0.074 0.000 1.314 27 Q HN 0.529 nan 8.270 nan 0.000 0.448 28 T N 1.988 116.539 114.554 -0.005 0.000 2.770 28 T HA 0.499 4.849 4.350 -0.000 0.000 0.297 28 T C 0.056 174.721 174.700 -0.058 0.000 0.997 28 T CA -0.515 61.568 62.100 -0.028 0.000 0.949 28 T CB 0.411 69.263 68.868 -0.026 0.000 0.941 28 T HN 0.432 nan 8.240 nan 0.000 0.457 29 V N 1.503 121.370 119.914 -0.079 0.000 2.914 29 V HA 0.682 4.802 4.120 -0.000 0.000 0.314 29 V C -0.214 175.796 176.094 -0.141 0.000 1.084 29 V CA -1.452 60.769 62.300 -0.131 0.000 0.963 29 V CB 1.533 33.294 31.823 -0.102 0.000 1.025 29 V HN 0.758 nan 8.190 nan 0.000 0.432 30 I N 4.016 124.485 120.570 -0.168 0.000 2.556 30 I HA 0.195 4.365 4.170 -0.000 0.000 0.284 30 I C -0.077 175.954 176.117 -0.143 0.000 1.114 30 I CA -0.148 61.073 61.300 -0.132 0.000 1.418 30 I CB 0.758 38.675 38.000 -0.138 0.000 1.394 30 I HN 0.432 nan 8.210 nan 0.000 0.552 31 I N 5.764 126.265 120.570 -0.115 0.000 2.363 31 I HA 0.095 4.265 4.170 -0.000 0.000 0.292 31 I C -0.081 175.943 176.117 -0.155 0.000 1.075 31 I CA 0.279 61.487 61.300 -0.154 0.000 1.333 31 I CB 0.142 38.045 38.000 -0.162 0.000 1.415 31 I HN 0.516 nan 8.210 nan 0.000 0.502 32 D N 4.458 124.761 120.400 -0.162 0.000 2.420 32 D HA 0.176 4.815 4.640 -0.000 0.000 0.255 32 D C 1.163 177.387 176.300 -0.127 0.000 1.185 32 D CA -0.337 53.593 54.000 -0.116 0.000 0.904 32 D CB 1.169 41.930 40.800 -0.065 0.000 1.102 32 D HN 0.603 nan 8.370 nan 0.000 0.534 33 T N -0.308 114.146 114.554 -0.168 0.000 3.072 33 T HA 0.063 4.413 4.350 -0.000 0.000 0.266 33 T C 1.612 176.290 174.700 -0.038 0.000 1.127 33 T CA 0.550 62.545 62.100 -0.175 0.000 1.107 33 T CB 0.145 68.832 68.868 -0.302 0.000 0.910 33 T HN 0.295 nan 8.240 nan 0.000 0.513 34 G N 0.862 109.667 108.800 0.008 0.000 3.088 34 G HA2 0.399 4.359 3.960 -0.000 0.000 0.217 34 G HA3 0.399 4.359 3.960 -0.000 0.000 0.217 34 G C 0.422 175.402 174.900 0.135 0.000 1.159 34 G CA 0.164 45.306 45.100 0.069 0.000 0.760 34 G HN 0.774 nan 8.290 nan 0.000 0.550 35 S N -1.972 113.818 115.700 0.149 0.000 2.697 35 S HA 0.672 5.142 4.470 -0.000 0.000 0.289 35 S C 0.060 174.781 174.600 0.202 0.000 1.149 35 S CA -0.267 58.078 58.200 0.242 0.000 0.850 35 S CB 1.953 65.408 63.200 0.426 0.000 1.151 35 S HN -0.103 nan 8.310 nan 0.000 0.491 36 S N 0.021 115.876 115.700 0.258 0.000 2.787 36 S HA 0.350 4.820 4.470 -0.000 0.000 0.255 36 S C -1.040 173.735 174.600 0.291 0.000 1.051 36 S CA -0.423 57.904 58.200 0.212 0.000 1.124 36 S CB 0.036 63.340 63.200 0.174 0.000 1.104 36 S HN 0.704 nan 8.310 nan 0.000 0.623 37 D N 1.223 121.876 120.400 0.422 0.000 2.256 37 D HA 0.310 4.950 4.640 -0.000 0.000 0.246 37 D C -1.315 175.274 176.300 0.481 0.000 1.042 37 D CA -0.349 53.981 54.000 0.550 0.000 0.841 37 D CB 1.529 42.732 40.800 0.673 0.000 1.223 37 D HN 0.076 nan 8.370 nan 0.000 0.470 38 F N 4.762 124.841 119.950 0.215 0.000 2.391 38 F HA 0.333 4.860 4.527 -0.000 0.000 0.359 38 F C -0.702 175.105 175.800 0.011 0.000 1.122 38 F CA -1.464 56.562 58.000 0.045 0.000 1.120 38 F CB 0.329 39.327 39.000 -0.002 0.000 1.142 38 F HN 0.321 nan 8.300 nan 0.000 0.483 39 W N 7.750 129.013 121.300 -0.062 0.000 2.864 39 W HA 0.723 5.383 4.660 -0.000 0.000 0.343 39 W C -1.846 174.490 176.519 -0.306 0.000 1.109 39 W CA -1.426 55.692 57.345 -0.379 0.000 1.192 39 W CB 0.709 29.965 29.460 -0.340 0.000 1.426 39 W HN 0.499 nan 8.180 nan 0.000 0.529 40 V N 0.294 120.170 119.914 -0.064 0.000 2.769 40 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 40 V C -0.509 175.752 176.094 0.279 0.000 1.061 40 V CA -1.167 61.083 62.300 -0.083 0.000 0.931 40 V CB 1.073 32.723 31.823 -0.288 0.000 1.010 40 V HN 0.406 nan 8.190 nan 0.000 0.433 41 V N 3.449 123.505 119.914 0.237 0.000 2.415 41 V HA 0.140 4.260 4.120 -0.000 0.000 0.267 41 V C 0.738 176.940 176.094 0.180 0.000 1.042 41 V CA 0.117 62.586 62.300 0.282 0.000 1.000 41 V CB 0.339 32.294 31.823 0.220 0.000 1.015 41 V HN 1.052 nan 8.190 nan 0.000 0.478 42 D N 3.965 124.452 120.400 0.145 0.000 2.488 42 D HA -0.048 4.592 4.640 -0.000 0.000 0.238 42 D C 1.480 177.801 176.300 0.035 0.000 1.138 42 D CA 0.634 54.678 54.000 0.074 0.000 0.873 42 D CB 1.292 42.108 40.800 0.027 0.000 1.183 42 D HN 0.708 nan 8.370 nan 0.000 0.458 43 S N 2.940 118.632 115.700 -0.013 0.000 2.420 43 S HA -0.230 4.240 4.470 -0.000 0.000 0.237 43 S C 1.068 175.656 174.600 -0.021 0.000 1.023 43 S CA 1.154 59.339 58.200 -0.024 0.000 0.991 43 S CB -0.234 62.926 63.200 -0.067 0.000 0.792 43 S HN 0.587 nan 8.310 nan 0.000 0.488 44 N N 1.452 120.135 118.700 -0.028 0.000 2.251 44 N HA 0.506 5.246 4.740 -0.000 0.000 0.217 44 N C 0.060 175.565 175.510 -0.008 0.000 1.124 44 N CA 0.161 53.197 53.050 -0.022 0.000 0.843 44 N CB 0.490 38.956 38.487 -0.036 0.000 1.024 44 N HN 0.533 nan 8.380 nan 0.000 0.501 45 A N 0.891 123.717 122.820 0.009 0.000 2.466 45 A HA 0.100 4.420 4.320 -0.000 0.000 0.238 45 A C 0.358 177.949 177.584 0.012 0.000 1.074 45 A CA 0.118 52.165 52.037 0.017 0.000 0.774 45 A CB 0.284 19.312 19.000 0.048 0.000 1.015 45 A HN 0.287 nan 8.150 nan 0.000 0.498 46 Q N 1.232 121.035 119.800 0.005 0.000 2.331 46 Q HA 0.446 4.786 4.340 -0.000 0.000 0.257 46 Q C -0.829 175.177 176.000 0.011 0.000 0.957 46 Q CA -0.293 55.513 55.803 0.005 0.000 0.923 46 Q CB 0.568 29.303 28.738 -0.004 0.000 1.212 46 Q HN 0.707 nan 8.270 nan 0.000 0.443 47 c N 3.709 122.322 118.600 0.021 0.000 2.657 47 c HA 0.661 5.231 4.570 -0.000 0.000 0.404 47 c C 1.330 175.432 174.090 0.020 0.000 1.291 47 c CA -0.147 56.200 56.329 0.031 0.000 2.218 47 c CB -0.025 42.508 42.510 0.039 0.000 2.687 47 c HN 1.002 nan 8.230 nan 0.000 0.634 48 G N 1.148 109.961 108.800 0.022 0.000 2.690 48 G HA2 0.181 4.141 3.960 -0.000 0.000 0.239 48 G HA3 0.181 4.141 3.960 -0.000 0.000 0.239 48 G C -0.217 174.693 174.900 0.018 0.000 1.233 48 G CA -0.408 44.702 45.100 0.016 0.000 0.847 48 G HN 0.886 nan 8.290 nan 0.000 0.588 49 K N 0.148 120.556 120.400 0.013 0.000 2.472 49 K HA 0.296 4.616 4.320 -0.000 0.000 0.280 49 K C 1.372 177.983 176.600 0.018 0.000 1.028 49 K CA 1.017 57.312 56.287 0.013 0.000 1.045 49 K CB -0.179 32.327 32.500 0.010 0.000 0.902 49 K HN 1.151 nan 8.250 nan 0.000 0.478 50 G N 2.178 110.989 108.800 0.018 0.000 2.168 50 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.263 50 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.263 50 G C -0.155 174.761 174.900 0.026 0.000 0.977 50 G CA 0.247 45.359 45.100 0.021 0.000 0.659 50 G HN 0.487 nan 8.290 nan 0.000 0.533 51 V N 0.755 120.687 119.914 0.030 0.000 2.435 51 V HA 0.514 4.634 4.120 -0.000 0.000 0.290 51 V C -0.132 175.985 176.094 0.038 0.000 1.030 51 V CA -0.629 61.694 62.300 0.038 0.000 0.881 51 V CB 1.903 33.755 31.823 0.048 0.000 0.983 51 V HN 0.261 nan 8.190 nan 0.000 0.445 52 D N 3.561 123.984 120.400 0.037 0.000 2.500 52 D HA 0.163 4.803 4.640 -0.000 0.000 0.219 52 D C 0.903 177.230 176.300 0.045 0.000 1.137 52 D CA -0.401 53.620 54.000 0.034 0.000 0.946 52 D CB 0.772 41.587 40.800 0.025 0.000 1.022 52 D HN 0.737 nan 8.370 nan 0.000 0.518 53 c N 2.388 121.023 118.600 0.058 0.000 2.696 53 c HA 0.349 4.919 4.570 -0.000 0.000 0.264 53 c C 1.255 175.391 174.090 0.078 0.000 1.288 53 c CA -0.493 55.887 56.329 0.085 0.000 1.717 53 c CB -0.498 42.083 42.510 0.118 0.000 1.893 53 c HN 0.387 nan 8.230 nan 0.000 0.577 54 K N 1.109 121.541 120.400 0.053 0.000 2.399 54 K HA 0.192 4.512 4.320 -0.000 0.000 0.204 54 K C 1.267 177.884 176.600 0.029 0.000 1.023 54 K CA 0.006 56.319 56.287 0.044 0.000 1.127 54 K CB 0.302 32.823 32.500 0.035 0.000 0.856 54 K HN 0.364 nan 8.250 nan 0.000 0.514 55 S N 0.366 116.080 115.700 0.024 0.000 2.575 55 S HA 0.060 4.530 4.470 -0.000 0.000 0.215 55 S C 0.733 175.338 174.600 0.008 0.000 0.966 55 S CA 0.122 58.330 58.200 0.013 0.000 0.911 55 S CB 0.322 63.528 63.200 0.010 0.000 0.780 55 S HN 0.048 nan 8.310 nan 0.000 0.514 56 S N 1.619 117.324 115.700 0.010 0.000 2.711 56 S HA 0.550 5.020 4.470 -0.000 0.000 0.247 56 S C 0.338 174.941 174.600 0.005 0.000 1.079 56 S CA -0.132 58.068 58.200 -0.001 0.000 1.050 56 S CB 0.633 63.823 63.200 -0.016 0.000 0.885 56 S HN 0.665 nan 8.310 nan 0.000 0.498 57 G N 1.794 110.604 108.800 0.017 0.000 2.719 57 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 57 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 57 G C -0.375 174.554 174.900 0.047 0.000 1.201 57 G CA -0.485 44.633 45.100 0.031 0.000 0.768 57 G HN 0.668 nan 8.290 nan 0.000 0.629 58 T N -1.301 113.290 114.554 0.061 0.000 2.883 58 T HA 0.785 5.135 4.350 -0.000 0.000 0.296 58 T C -0.912 173.868 174.700 0.133 0.000 1.117 58 T CA -0.699 61.451 62.100 0.084 0.000 1.006 58 T CB 2.412 71.310 68.868 0.050 0.000 1.191 58 T HN 1.799 nan 8.240 nan 0.000 0.508 59 F N 1.141 121.066 119.950 -0.041 0.000 2.482 59 F HA 0.632 5.159 4.527 -0.000 0.000 0.331 59 F C -0.537 175.203 175.800 -0.101 0.000 1.115 59 F CA -0.614 57.343 58.000 -0.072 0.000 0.955 59 F CB 2.103 41.046 39.000 -0.094 0.000 1.136 59 F HN 0.707 nan 8.300 nan 0.000 0.452 60 T N 8.593 122.666 114.554 -0.802 0.000 2.947 60 T HA 0.244 4.594 4.350 -0.000 0.000 0.337 60 T C -2.093 171.952 174.700 -1.091 0.000 1.139 60 T CA -1.129 60.554 62.100 -0.695 0.000 0.992 60 T CB 1.272 69.913 68.868 -0.379 0.000 1.043 60 T HN 0.371 nan 8.240 nan 0.000 0.498 61 P HA -0.140 nan 4.420 nan 0.000 0.216 61 P C 1.769 178.746 177.300 -0.539 0.000 1.150 61 P CA 0.853 63.314 63.100 -1.065 0.000 0.837 61 P CB 0.092 31.163 31.700 -1.047 0.000 0.786 62 S N -1.006 114.470 115.700 -0.373 0.000 2.474 62 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 62 S C 1.850 176.359 174.600 -0.153 0.000 0.997 62 S CA 1.228 59.313 58.200 -0.191 0.000 0.949 62 S CB -1.351 61.762 63.200 -0.144 0.000 0.766 62 S HN 0.250 nan 8.310 nan 0.000 0.517 63 S N 0.431 116.004 115.700 -0.212 0.000 2.548 63 S HA 0.239 4.709 4.470 -0.000 0.000 0.215 63 S C 0.674 175.218 174.600 -0.093 0.000 0.976 63 S CA -0.053 58.063 58.200 -0.139 0.000 0.908 63 S CB -0.207 62.906 63.200 -0.145 0.000 0.781 63 S HN 0.383 nan 8.310 nan 0.000 0.519 64 S N 2.154 117.794 115.700 -0.099 0.000 2.430 64 S HA 0.373 4.843 4.470 -0.000 0.000 0.289 64 S C 1.157 175.805 174.600 0.080 0.000 1.143 64 S CA -0.162 58.062 58.200 0.040 0.000 1.067 64 S CB 0.887 64.195 63.200 0.180 0.000 0.964 64 S HN 0.505 nan 8.310 nan 0.000 0.485 65 S N 3.439 119.179 115.700 0.066 0.000 2.515 65 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 65 S C 1.409 176.058 174.600 0.082 0.000 0.987 65 S CA 0.843 59.080 58.200 0.061 0.000 0.936 65 S CB -0.381 62.842 63.200 0.039 0.000 0.766 65 S HN 0.820 nan 8.310 nan 0.000 0.528 66 S N -0.957 114.809 115.700 0.111 0.000 2.540 66 S HA 0.260 4.730 4.470 -0.000 0.000 0.218 66 S C 0.161 174.838 174.600 0.128 0.000 0.977 66 S CA -0.747 57.512 58.200 0.098 0.000 0.918 66 S CB -0.739 62.508 63.200 0.079 0.000 0.806 66 S HN 0.507 nan 8.310 nan 0.000 0.496 67 Y N 3.265 123.612 120.300 0.079 0.000 2.610 67 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 67 Y C 0.137 176.071 175.900 0.057 0.000 1.201 67 Y CA 0.087 58.247 58.100 0.100 0.000 1.465 67 Y CB 0.469 39.011 38.460 0.138 0.000 1.283 67 Y HN 0.072 nan 8.280 nan 0.000 0.563 68 K N 4.941 124.985 120.400 -0.593 0.000 2.463 68 K HA 0.269 4.589 4.320 -0.000 0.000 0.255 68 K C -1.460 174.791 176.600 -0.582 0.000 0.942 68 K CA -0.724 55.328 56.287 -0.392 0.000 0.814 68 K CB 0.723 33.081 32.500 -0.237 0.000 1.122 68 K HN 0.676 nan 8.250 nan 0.000 0.425 69 N N 4.207 122.784 118.700 -0.205 0.000 2.470 69 N HA 0.135 4.875 4.740 -0.000 0.000 0.268 69 N C 0.070 175.554 175.510 -0.044 0.000 1.136 69 N CA -0.021 53.009 53.050 -0.033 0.000 0.961 69 N CB 0.566 39.138 38.487 0.141 0.000 1.067 69 N HN 0.717 nan 8.380 nan 0.000 0.468 70 L N 2.422 123.636 121.223 -0.014 0.000 2.529 70 L HA 0.284 4.624 4.340 -0.000 0.000 0.223 70 L C 1.502 178.394 176.870 0.037 0.000 1.113 70 L CA 0.305 55.141 54.840 -0.007 0.000 0.861 70 L CB -0.369 41.674 42.059 -0.027 0.000 1.012 70 L HN 0.872 nan 8.230 nan 0.000 0.461 71 G N 0.541 109.386 108.800 0.076 0.000 2.162 71 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 71 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 71 G C 0.296 175.255 174.900 0.098 0.000 0.976 71 G CA 0.198 45.343 45.100 0.075 0.000 0.655 71 G HN 0.522 nan 8.290 nan 0.000 0.533 72 A N -0.268 122.647 122.820 0.159 0.000 2.312 72 A HA 0.973 5.293 4.320 -0.000 0.000 0.328 72 A C 0.562 178.332 177.584 0.311 0.000 1.158 72 A CA 0.625 52.789 52.037 0.211 0.000 0.821 72 A CB 1.258 20.377 19.000 0.199 0.000 1.170 72 A HN 2.000 nan 8.150 nan 0.000 0.490 73 A N 0.958 123.916 122.820 0.230 0.000 2.388 73 A HA 0.580 4.900 4.320 -0.000 0.000 0.257 73 A C -0.579 177.124 177.584 0.198 0.000 1.095 73 A CA -0.108 52.022 52.037 0.155 0.000 0.791 73 A CB -0.024 19.020 19.000 0.074 0.000 1.029 73 A HN 1.341 nan 8.150 nan 0.000 0.489 74 F N 1.522 121.341 119.950 -0.220 0.000 2.495 74 F HA 0.682 5.209 4.527 -0.000 0.000 0.327 74 F C 0.005 175.638 175.800 -0.279 0.000 1.103 74 F CA -0.056 57.685 58.000 -0.432 0.000 0.949 74 F CB 2.171 40.555 39.000 -1.027 0.000 1.142 74 F HN 0.586 nan 8.300 nan 0.000 0.457 75 T N 7.479 121.428 114.554 -1.009 0.000 2.956 75 T HA 0.656 5.006 4.350 -0.000 0.000 0.312 75 T C -1.884 172.204 174.700 -1.021 0.000 1.151 75 T CA -0.499 61.038 62.100 -0.938 0.000 1.024 75 T CB 0.990 69.611 68.868 -0.412 0.000 1.140 75 T HN 0.775 nan 8.240 nan 0.000 0.473 76 I N 2.996 123.023 120.570 -0.905 0.000 2.827 76 I HA 0.672 4.842 4.170 -0.000 0.000 0.298 76 I C -1.383 174.393 176.117 -0.569 0.000 1.235 76 I CA -0.902 59.992 61.300 -0.676 0.000 1.021 76 I CB 1.938 39.532 38.000 -0.677 0.000 1.259 76 I HN 0.697 nan 8.210 nan 0.000 0.427 77 R N 5.339 125.552 120.500 -0.479 0.000 2.561 77 R HA 0.504 4.844 4.340 -0.000 0.000 0.297 77 R C -1.983 174.099 176.300 -0.364 0.000 0.969 77 R CA -0.396 55.496 56.100 -0.346 0.000 0.879 77 R CB 1.384 31.578 30.300 -0.176 0.000 1.178 77 R HN 0.553 nan 8.270 nan 0.000 0.445 78 Y N 0.854 121.158 120.300 0.006 0.000 2.458 78 Y HA 0.319 4.869 4.550 -0.000 0.000 0.322 78 Y C 1.640 177.535 175.900 -0.008 0.000 1.259 78 Y CA 0.169 58.283 58.100 0.024 0.000 1.302 78 Y CB 1.384 39.877 38.460 0.056 0.000 1.314 78 Y HN 0.845 nan 8.280 nan 0.000 0.509 79 G N -0.120 108.777 108.800 0.162 0.000 2.470 79 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 79 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 79 G C 0.780 175.678 174.900 -0.003 0.000 1.121 79 G CA 1.007 46.123 45.100 0.026 0.000 0.766 79 G HN 0.766 nan 8.290 nan 0.000 0.553 80 D N -1.098 119.322 120.400 0.033 0.000 2.349 80 D HA 0.240 4.880 4.640 -0.000 0.000 0.224 80 D C 1.746 178.075 176.300 0.049 0.000 1.029 80 D CA 0.778 54.791 54.000 0.021 0.000 0.879 80 D CB -0.348 40.464 40.800 0.019 0.000 0.906 80 D HN 0.437 nan 8.370 nan 0.000 0.528 81 G N -0.005 108.833 108.800 0.065 0.000 2.213 81 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.236 81 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.236 81 G C 0.475 175.414 174.900 0.065 0.000 0.991 81 G CA 0.240 45.370 45.100 0.049 0.000 0.629 81 G HN 0.818 nan 8.290 nan 0.000 0.517 82 S N 0.406 116.177 115.700 0.119 0.000 2.579 82 S HA 0.632 5.102 4.470 -0.000 0.000 0.275 82 S C 0.255 174.951 174.600 0.160 0.000 1.345 82 S CA 1.042 59.329 58.200 0.146 0.000 1.031 82 S CB 1.717 65.029 63.200 0.186 0.000 0.892 82 S HN 1.877 nan 8.310 nan 0.000 0.529 83 T N -1.483 113.117 114.554 0.078 0.000 2.864 83 T HA 0.746 5.096 4.350 -0.000 0.000 0.299 83 T C -0.800 173.822 174.700 -0.129 0.000 1.166 83 T CA -0.825 61.237 62.100 -0.062 0.000 1.007 83 T CB 1.530 70.325 68.868 -0.122 0.000 1.219 83 T HN 0.645 nan 8.240 nan 0.000 0.506 84 S N 0.730 116.234 115.700 -0.328 0.000 2.540 84 S HA 0.712 5.182 4.470 -0.000 0.000 0.275 84 S C -1.389 172.912 174.600 -0.498 0.000 1.123 84 S CA -0.819 57.089 58.200 -0.487 0.000 0.907 84 S CB 1.933 64.545 63.200 -0.980 0.000 1.081 84 S HN 0.795 nan 8.310 nan 0.000 0.476 85 Q N 0.153 119.743 119.800 -0.349 0.000 2.423 85 Q HA 0.888 5.228 4.340 -0.000 0.000 0.278 85 Q C 0.275 176.199 176.000 -0.127 0.000 1.097 85 Q CA -0.535 55.100 55.803 -0.281 0.000 0.809 85 Q CB 2.261 30.873 28.738 -0.210 0.000 1.391 85 Q HN 0.898 nan 8.270 nan 0.000 0.428 86 G N -0.318 108.456 108.800 -0.043 0.000 2.512 86 G HA2 0.538 4.498 3.960 -0.000 0.000 0.186 86 G HA3 0.538 4.498 3.960 -0.000 0.000 0.186 86 G C -1.337 173.555 174.900 -0.014 0.000 1.189 86 G CA 0.008 45.097 45.100 -0.018 0.000 0.994 86 G HN 0.841 nan 8.290 nan 0.000 0.506 87 T N -2.544 111.984 114.554 -0.042 0.000 2.903 87 T HA 0.591 4.941 4.350 -0.000 0.000 0.299 87 T C -1.341 173.311 174.700 -0.080 0.000 1.093 87 T CA -0.548 61.547 62.100 -0.009 0.000 1.002 87 T CB 2.092 71.003 68.868 0.072 0.000 1.127 87 T HN 0.537 nan 8.240 nan 0.000 0.488 88 W N 0.801 122.102 121.300 0.002 0.000 2.261 88 W HA 0.602 5.262 4.660 -0.000 0.000 0.323 88 W C 0.870 177.331 176.519 -0.097 0.000 1.243 88 W CA 0.247 57.528 57.345 -0.106 0.000 1.210 88 W CB 1.295 30.673 29.460 -0.137 0.000 1.149 88 W HN 1.199 nan 8.180 nan 0.000 0.562 89 G N 1.427 110.303 108.800 0.128 0.000 2.788 89 G HA2 0.733 4.693 3.960 -0.000 0.000 0.293 89 G HA3 0.733 4.693 3.960 -0.000 0.000 0.293 89 G C -1.760 173.006 174.900 -0.222 0.000 1.392 89 G CA -1.108 43.911 45.100 -0.136 0.000 0.810 89 G HN 0.296 nan 8.290 nan 0.000 0.508 90 K N -0.049 120.089 120.400 -0.438 0.000 2.464 90 K HA 0.603 4.923 4.320 -0.000 0.000 0.253 90 K C -1.747 174.692 176.600 -0.269 0.000 0.933 90 K CA -0.764 55.359 56.287 -0.273 0.000 0.801 90 K CB 2.777 35.159 32.500 -0.196 0.000 1.271 90 K HN 0.474 nan 8.250 nan 0.000 0.430 91 D N -0.181 120.158 120.400 -0.101 0.000 2.713 91 D HA 0.204 4.844 4.640 -0.000 0.000 0.306 91 D C -1.157 175.149 176.300 0.010 0.000 1.299 91 D CA -0.328 53.674 54.000 0.003 0.000 0.823 91 D CB 2.180 43.071 40.800 0.151 0.000 1.353 91 D HN 0.343 nan 8.370 nan 0.000 0.447 92 T N 0.500 115.079 114.554 0.042 0.000 2.884 92 T HA 0.443 4.793 4.350 -0.000 0.000 0.298 92 T C -0.060 174.662 174.700 0.037 0.000 0.998 92 T CA -0.214 61.907 62.100 0.036 0.000 1.124 92 T CB 0.728 69.623 68.868 0.045 0.000 0.931 92 T HN 0.096 nan 8.240 nan 0.000 0.531 93 V N 3.714 123.649 119.914 0.035 0.000 2.540 93 V HA 0.467 4.587 4.120 -0.000 0.000 0.302 93 V C 0.129 176.228 176.094 0.009 0.000 1.035 93 V CA -0.733 61.598 62.300 0.052 0.000 0.873 93 V CB 2.205 34.089 31.823 0.101 0.000 0.992 93 V HN 0.962 nan 8.190 nan 0.000 0.428 94 T N 6.340 120.898 114.554 0.008 0.000 2.792 94 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 94 T C -0.451 174.227 174.700 -0.036 0.000 0.990 94 T CA -0.123 61.969 62.100 -0.012 0.000 0.960 94 T CB 0.898 69.772 68.868 0.010 0.000 0.939 94 T HN 0.397 nan 8.240 nan 0.000 0.439 95 I N 3.715 124.248 120.570 -0.062 0.000 2.411 95 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 95 I C 0.313 176.414 176.117 -0.027 0.000 1.012 95 I CA -0.780 60.477 61.300 -0.073 0.000 1.119 95 I CB 1.303 39.206 38.000 -0.161 0.000 1.261 95 I HN 0.581 nan 8.210 nan 0.000 0.448 96 N N 5.432 124.129 118.700 -0.004 0.000 2.686 96 N HA -0.220 4.520 4.740 -0.000 0.000 0.261 96 N C 0.909 176.424 175.510 0.009 0.000 1.001 96 N CA 1.345 54.402 53.050 0.012 0.000 0.764 96 N CB -0.624 37.880 38.487 0.030 0.000 0.898 96 N HN 1.110 nan 8.380 nan 0.000 0.544 97 G N -2.207 106.595 108.800 0.004 0.000 2.184 97 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 97 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 97 G C 0.045 174.945 174.900 0.001 0.000 0.975 97 G CA 0.442 45.545 45.100 0.005 0.000 0.642 97 G HN 0.800 nan 8.290 nan 0.000 0.536 98 V N 1.458 121.367 119.914 -0.009 0.000 2.370 98 V HA 0.649 4.769 4.120 -0.000 0.000 0.279 98 V C 0.340 176.417 176.094 -0.028 0.000 1.029 98 V CA -0.206 62.084 62.300 -0.016 0.000 0.870 98 V CB 1.704 33.514 31.823 -0.021 0.000 0.984 98 V HN 0.300 nan 8.190 nan 0.000 0.451 99 S N 6.015 121.704 115.700 -0.017 0.000 2.451 99 S HA 0.719 5.189 4.470 -0.000 0.000 0.301 99 S C -0.282 174.307 174.600 -0.018 0.000 1.116 99 S CA -0.481 57.711 58.200 -0.014 0.000 1.093 99 S CB 1.138 64.339 63.200 0.001 0.000 1.017 99 S HN 0.663 nan 8.310 nan 0.000 0.482 100 I N 0.675 121.233 120.570 -0.021 0.000 2.474 100 I HA 0.661 4.831 4.170 -0.000 0.000 0.294 100 I C 0.083 176.199 176.117 -0.001 0.000 1.005 100 I CA -0.752 60.539 61.300 -0.016 0.000 1.113 100 I CB 1.826 39.808 38.000 -0.030 0.000 1.289 100 I HN 0.510 nan 8.210 nan 0.000 0.436 101 T N 0.665 115.219 114.554 0.001 0.000 2.934 101 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 101 T C 0.950 175.650 174.700 -0.001 0.000 1.005 101 T CA -0.057 62.045 62.100 0.003 0.000 1.041 101 T CB 1.361 70.231 68.868 0.003 0.000 1.042 101 T HN 1.511 nan 8.240 nan 0.000 0.505 102 G N 0.927 109.721 108.800 -0.009 0.000 2.305 102 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 102 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 102 G C -0.087 174.802 174.900 -0.018 0.000 1.036 102 G CA 0.384 45.469 45.100 -0.025 0.000 0.887 102 G HN 1.040 nan 8.290 nan 0.000 0.505 103 Q N -0.006 119.792 119.800 -0.004 0.000 2.288 103 Q HA 0.488 4.827 4.340 -0.000 0.000 0.258 103 Q C 0.490 176.491 176.000 0.001 0.000 0.957 103 Q CA -0.229 55.591 55.803 0.028 0.000 0.919 103 Q CB 0.664 29.440 28.738 0.062 0.000 1.185 103 Q HN 0.586 nan 8.270 nan 0.000 0.408 104 Q N 4.544 124.347 119.800 0.005 0.000 2.296 104 Q HA 0.467 4.807 4.340 -0.000 0.000 0.262 104 Q C -0.671 175.329 176.000 0.001 0.000 0.981 104 Q CA -0.202 55.538 55.803 -0.106 0.000 0.905 104 Q CB 0.352 28.849 28.738 -0.401 0.000 1.186 104 Q HN 0.755 nan 8.270 nan 0.000 0.399 105 I N -0.507 120.055 120.570 -0.012 0.000 3.191 105 I HA 0.889 5.059 4.170 -0.000 0.000 0.313 105 I C -1.533 174.486 176.117 -0.163 0.000 1.193 105 I CA -1.457 59.786 61.300 -0.095 0.000 0.968 105 I CB 2.078 39.861 38.000 -0.361 0.000 1.262 105 I HN 0.573 nan 8.210 nan 0.000 0.456 106 A N 1.655 124.175 122.820 -0.500 0.000 2.318 106 A HA 0.562 4.881 4.320 -0.000 0.000 0.324 106 A C -1.238 176.129 177.584 -0.362 0.000 1.170 106 A CA -0.343 51.232 52.037 -0.769 0.000 0.810 106 A CB 1.034 18.810 19.000 -2.039 0.000 1.198 106 A HN 0.783 nan 8.150 nan 0.000 0.484 107 D N 2.378 122.679 120.400 -0.165 0.000 2.380 107 D HA 0.386 5.026 4.640 -0.000 0.000 0.230 107 D C -0.727 175.563 176.300 -0.017 0.000 1.154 107 D CA 0.163 54.161 54.000 -0.002 0.000 0.859 107 D CB 0.839 41.705 40.800 0.109 0.000 1.045 107 D HN 0.152 nan 8.370 nan 0.000 0.495 108 V N 4.051 123.990 119.914 0.043 0.000 2.432 108 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 108 V C 1.411 177.515 176.094 0.018 0.000 1.043 108 V CA 0.001 62.299 62.300 -0.004 0.000 0.925 108 V CB 1.350 33.107 31.823 -0.109 0.000 0.985 108 V HN 0.824 nan 8.190 nan 0.000 0.466 109 T N 0.976 115.517 114.554 -0.021 0.000 3.044 109 T HA 0.236 4.586 4.350 -0.000 0.000 0.260 109 T C 0.218 174.903 174.700 -0.025 0.000 1.019 109 T CA -0.213 61.880 62.100 -0.012 0.000 0.921 109 T CB 0.012 68.871 68.868 -0.016 0.000 1.053 109 T HN 0.729 nan 8.240 nan 0.000 0.533 110 Q N 0.079 119.845 119.800 -0.057 0.000 2.284 110 Q HA 0.667 5.007 4.340 -0.000 0.000 0.269 110 Q C -1.558 174.381 176.000 -0.101 0.000 1.026 110 Q CA -0.900 54.868 55.803 -0.059 0.000 0.831 110 Q CB 2.199 30.901 28.738 -0.060 0.000 1.322 110 Q HN 0.050 nan 8.270 nan 0.000 0.419 111 T N -0.148 114.374 114.554 -0.053 0.000 2.942 111 T HA 0.344 4.694 4.350 -0.000 0.000 0.327 111 T C -0.324 174.391 174.700 0.025 0.000 1.360 111 T CA 0.110 62.178 62.100 -0.054 0.000 1.055 111 T CB 1.691 70.526 68.868 -0.054 0.000 1.261 111 T HN 0.725 nan 8.240 nan 0.000 0.485 112 S N 2.043 117.766 115.700 0.039 0.000 2.554 112 S HA 0.360 4.830 4.470 -0.000 0.000 0.226 112 S C 0.412 175.080 174.600 0.113 0.000 0.980 112 S CA -0.307 57.931 58.200 0.065 0.000 0.939 112 S CB -0.101 63.125 63.200 0.043 0.000 0.832 112 S HN 0.532 nan 8.310 nan 0.000 0.486 113 V N 2.443 122.467 119.914 0.183 0.000 2.686 113 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 113 V C 0.798 177.017 176.094 0.208 0.000 1.057 113 V CA -0.517 61.923 62.300 0.233 0.000 1.012 113 V CB 1.110 33.190 31.823 0.428 0.000 1.006 113 V HN 0.203 nan 8.190 nan 0.000 0.477 114 D N 1.316 121.793 120.400 0.128 0.000 2.269 114 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 114 D C 0.806 177.153 176.300 0.079 0.000 0.963 114 D CA 0.910 54.962 54.000 0.085 0.000 0.864 114 D CB 0.268 41.092 40.800 0.041 0.000 0.936 114 D HN 0.826 nan 8.370 nan 0.000 0.505 115 Q N -1.702 118.144 119.800 0.075 0.000 2.687 115 Q HA 0.486 4.826 4.340 -0.000 0.000 0.295 115 Q C -0.126 175.723 176.000 -0.252 0.000 0.920 115 Q CA -1.065 54.722 55.803 -0.027 0.000 0.766 115 Q CB 0.648 29.346 28.738 -0.066 0.000 1.467 115 Q HN -0.056 nan 8.270 nan 0.000 0.415 116 G N 0.547 109.061 108.800 -0.477 0.000 2.699 116 G HA2 0.481 4.441 3.960 -0.000 0.000 0.246 116 G HA3 0.481 4.441 3.960 -0.000 0.000 0.246 116 G C -0.503 173.867 174.900 -0.883 0.000 1.219 116 G CA -0.526 43.870 45.100 -1.173 0.000 0.866 116 G HN 0.484 nan 8.290 nan 0.000 0.572 117 I N 0.122 120.032 120.570 -1.100 0.000 2.534 117 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 117 I C -1.019 174.987 176.117 -0.185 0.000 1.077 117 I CA -0.788 60.208 61.300 -0.507 0.000 1.051 117 I CB 2.289 40.097 38.000 -0.319 0.000 1.234 117 I HN 0.264 nan 8.210 nan 0.000 0.425 118 L N 6.787 127.909 121.223 -0.169 0.000 2.315 118 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 118 L C 0.370 177.169 176.870 -0.118 0.000 1.088 118 L CA -0.112 54.578 54.840 -0.249 0.000 0.899 118 L CB 0.295 41.999 42.059 -0.591 0.000 1.277 118 L HN 0.616 nan 8.230 nan 0.000 0.431 119 G N 5.286 114.114 108.800 0.048 0.000 2.364 119 G HA2 0.437 4.397 3.960 -0.000 0.000 0.267 119 G HA3 0.437 4.397 3.960 -0.000 0.000 0.267 119 G C 0.485 175.399 174.900 0.024 0.000 1.233 119 G CA -0.308 44.840 45.100 0.081 0.000 0.885 119 G HN 0.879 nan 8.290 nan 0.000 0.490 120 I N 1.195 121.733 120.570 -0.053 0.000 3.947 120 I HA 0.402 4.572 4.170 -0.000 0.000 0.327 120 I C 0.900 177.022 176.117 0.008 0.000 1.519 120 I CA -0.738 60.514 61.300 -0.079 0.000 1.122 120 I CB 0.463 38.286 38.000 -0.294 0.000 1.146 120 I HN 0.402 nan 8.210 nan 0.000 0.442 121 G N 0.692 109.507 108.800 0.026 0.000 2.516 121 G HA2 0.257 4.217 3.960 -0.000 0.000 0.276 121 G HA3 0.257 4.217 3.960 -0.000 0.000 0.276 121 G C -0.846 174.078 174.900 0.039 0.000 1.390 121 G CA -0.387 44.718 45.100 0.009 0.000 1.050 121 G HN 0.164 nan 8.290 nan 0.000 0.519 122 Y N -0.097 120.257 120.300 0.089 0.000 2.702 122 Y HA 0.062 4.612 4.550 -0.000 0.000 0.336 122 Y C 2.438 178.351 175.900 0.022 0.000 1.235 122 Y CA 0.624 58.757 58.100 0.055 0.000 1.492 122 Y CB 0.644 39.136 38.460 0.053 0.000 1.308 122 Y HN 0.579 nan 8.280 nan 0.000 0.589 123 T N -2.895 111.758 114.554 0.164 0.000 2.881 123 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 123 T C 1.796 176.510 174.700 0.024 0.000 1.068 123 T CA 1.266 63.360 62.100 -0.009 0.000 1.131 123 T CB -0.532 68.278 68.868 -0.098 0.000 0.871 123 T HN 0.634 nan 8.240 nan 0.000 0.479 124 S N 1.276 117.025 115.700 0.081 0.000 2.515 124 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 124 S C 1.668 176.349 174.600 0.135 0.000 0.987 124 S CA 0.705 58.947 58.200 0.070 0.000 0.936 124 S CB -0.639 62.567 63.200 0.010 0.000 0.766 124 S HN 0.496 nan 8.310 nan 0.000 0.528 125 N N 1.636 120.439 118.700 0.171 0.000 2.268 125 N HA 0.184 4.924 4.740 -0.000 0.000 0.204 125 N C -0.522 175.126 175.510 0.229 0.000 1.124 125 N CA -0.180 52.989 53.050 0.198 0.000 0.838 125 N CB -0.020 38.588 38.487 0.202 0.000 0.994 125 N HN 0.541 nan 8.380 nan 0.000 0.489 126 E N 0.007 120.330 120.200 0.205 0.000 2.415 126 E HA 0.160 4.510 4.350 -0.000 0.000 0.262 126 E C -0.232 176.584 176.600 0.361 0.000 1.038 126 E CA -0.042 56.522 56.400 0.273 0.000 0.921 126 E CB 0.629 30.416 29.700 0.146 0.000 0.950 126 E HN 0.232 nan 8.360 nan 0.000 0.438 127 A N 2.907 126.004 122.820 0.463 0.000 2.922 127 A HA 0.212 4.532 4.320 -0.000 0.000 0.298 127 A C 0.442 178.291 177.584 0.443 0.000 1.588 127 A CA -0.523 51.758 52.037 0.406 0.000 1.288 127 A CB -0.585 18.575 19.000 0.265 0.000 1.130 127 A HN 0.437 nan 8.150 nan 0.000 0.557 128 V N -1.381 118.603 119.914 0.117 0.000 3.006 128 V HA 0.461 4.581 4.120 -0.000 0.000 0.357 128 V C -0.631 175.196 176.094 -0.445 0.000 1.377 128 V CA -0.475 61.763 62.300 -0.105 0.000 1.198 128 V CB -1.801 29.869 31.823 -0.254 0.000 1.216 128 V HN 0.483 nan 8.190 nan 0.000 0.520 129 Y N 0.705 121.080 120.300 0.125 0.000 2.485 129 Y HA 0.718 5.268 4.550 -0.000 0.000 0.345 129 Y C 0.301 176.217 175.900 0.026 0.000 0.998 129 Y CA -1.432 56.705 58.100 0.060 0.000 1.059 129 Y CB 1.157 39.636 38.460 0.033 0.000 1.234 129 Y HN 0.326 nan 8.280 nan 0.000 0.461 130 D N -1.306 119.189 120.400 0.157 0.000 2.411 130 D HA 0.035 4.675 4.640 -0.000 0.000 0.251 130 D C 1.064 177.395 176.300 0.051 0.000 1.201 130 D CA -0.454 53.588 54.000 0.070 0.000 0.996 130 D CB 0.682 41.511 40.800 0.047 0.000 1.101 130 D HN 0.553 nan 8.370 nan 0.000 0.504 131 T N -1.811 112.744 114.554 0.001 0.000 3.163 131 T HA -0.066 4.284 4.350 -0.000 0.000 0.260 131 T C 1.328 176.023 174.700 -0.008 0.000 1.156 131 T CA 1.148 63.236 62.100 -0.019 0.000 1.072 131 T CB -0.680 68.161 68.868 -0.045 0.000 0.937 131 T HN 0.460 nan 8.240 nan 0.000 0.528 132 S N -1.042 114.664 115.700 0.010 0.000 2.556 132 S HA 0.430 4.900 4.470 -0.000 0.000 0.216 132 S C 1.787 176.397 174.600 0.016 0.000 0.970 132 S CA 0.622 58.828 58.200 0.010 0.000 0.912 132 S CB -0.024 63.184 63.200 0.013 0.000 0.790 132 S HN 0.801 nan 8.310 nan 0.000 0.504 133 G N 1.695 110.516 108.800 0.034 0.000 2.195 133 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 133 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 133 G C 0.111 175.081 174.900 0.116 0.000 0.984 133 G CA 0.025 45.142 45.100 0.029 0.000 0.633 133 G HN 0.745 nan 8.290 nan 0.000 0.525 134 R N 1.168 121.743 120.500 0.124 0.000 2.442 134 R HA 0.377 4.717 4.340 -0.000 0.000 0.291 134 R C 0.426 176.851 176.300 0.209 0.000 1.069 134 R CA -0.141 56.043 56.100 0.140 0.000 1.022 134 R CB 0.302 30.649 30.300 0.079 0.000 0.976 134 R HN 0.423 nan 8.270 nan 0.000 0.443 135 Q N 2.492 122.418 119.800 0.210 0.000 2.286 135 Q HA 0.025 4.365 4.340 -0.000 0.000 0.267 135 Q C 0.217 176.210 176.000 -0.013 0.000 1.028 135 Q CA 0.210 56.037 55.803 0.040 0.000 0.901 135 Q CB 1.017 29.745 28.738 -0.017 0.000 1.183 135 Q HN 0.822 nan 8.270 nan 0.000 0.392 136 T N -0.443 114.084 114.554 -0.045 0.000 3.001 136 T HA 0.193 4.543 4.350 -0.000 0.000 0.251 136 T C 0.460 175.143 174.700 -0.029 0.000 1.040 136 T CA 0.106 62.206 62.100 0.000 0.000 0.985 136 T CB 0.693 69.594 68.868 0.055 0.000 1.011 136 T HN 0.456 nan 8.240 nan 0.000 0.509 137 T N 2.070 116.564 114.554 -0.101 0.000 2.885 137 T HA 0.531 4.881 4.350 -0.000 0.000 0.322 137 T C -3.184 171.399 174.700 -0.195 0.000 1.387 137 T CA -1.408 60.592 62.100 -0.167 0.000 1.041 137 T CB 1.748 70.444 68.868 -0.287 0.000 1.287 137 T HN -0.182 nan 8.240 nan 0.000 0.491 138 P HA 0.242 nan 4.420 nan 0.000 0.269 138 P C -0.510 176.735 177.300 -0.092 0.000 1.215 138 P CA -0.238 62.793 63.100 -0.116 0.000 0.780 138 P CB 0.231 31.880 31.700 -0.086 0.000 0.898 139 N N 1.236 119.896 118.700 -0.066 0.000 2.374 139 N HA 0.203 4.943 4.740 -0.000 0.000 0.241 139 N C -0.381 175.120 175.510 -0.014 0.000 1.262 139 N CA 0.701 53.719 53.050 -0.054 0.000 0.880 139 N CB -0.091 38.353 38.487 -0.071 0.000 1.105 139 N HN 0.476 nan 8.380 nan 0.000 0.438 140 Y N -2.565 117.664 120.300 -0.119 0.000 2.689 140 Y HA 0.502 5.052 4.550 -0.000 0.000 0.333 140 Y C -1.434 174.437 175.900 -0.048 0.000 1.190 140 Y CA -1.593 56.438 58.100 -0.115 0.000 1.063 140 Y CB 0.764 39.101 38.460 -0.205 0.000 1.294 140 Y HN 0.217 nan 8.280 nan 0.000 0.466 141 D N 2.823 123.258 120.400 0.057 0.000 2.338 141 D HA 0.118 4.758 4.640 -0.000 0.000 0.255 141 D C -0.118 176.227 176.300 0.074 0.000 1.237 141 D CA 0.132 54.136 54.000 0.006 0.000 0.883 141 D CB 0.338 41.171 40.800 0.055 0.000 1.087 141 D HN 0.651 nan 8.370 nan 0.000 0.485 142 N N 0.860 119.503 118.700 -0.095 0.000 2.374 142 N HA 0.024 4.764 4.740 -0.000 0.000 0.284 142 N C 1.100 176.656 175.510 0.078 0.000 1.280 142 N CA -0.639 52.450 53.050 0.064 0.000 0.963 142 N CB 0.017 38.487 38.487 -0.029 0.000 1.141 142 N HN 0.047 nan 8.380 nan 0.000 0.565 143 V N 0.256 120.211 119.914 0.069 0.000 2.287 143 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 143 V C -0.790 175.253 176.094 -0.085 0.000 1.053 143 V CA 2.129 64.407 62.300 -0.036 0.000 1.027 143 V CB -1.590 30.143 31.823 -0.150 0.000 0.646 143 V HN 0.639 nan 8.190 nan 0.000 0.447 144 P HA -0.089 nan 4.420 nan 0.000 0.217 144 P C 1.883 179.208 177.300 0.042 0.000 1.150 144 P CA 1.154 64.275 63.100 0.036 0.000 0.832 144 P CB -0.059 31.757 31.700 0.193 0.000 0.787 145 V N -0.535 119.401 119.914 0.037 0.000 2.358 145 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 145 V C 2.281 178.386 176.094 0.019 0.000 1.047 145 V CA 2.503 64.822 62.300 0.032 0.000 1.035 145 V CB -1.741 30.094 31.823 0.020 0.000 0.658 145 V HN 0.189 nan 8.190 nan 0.000 0.452 146 T N 0.293 114.853 114.554 0.010 0.000 2.777 146 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 146 T C 1.921 176.612 174.700 -0.015 0.000 1.040 146 T CA 1.259 63.361 62.100 0.004 0.000 1.141 146 T CB -0.271 68.605 68.868 0.012 0.000 0.868 146 T HN 0.268 nan 8.240 nan 0.000 0.444 147 L N 0.869 122.065 121.223 -0.044 0.000 2.013 147 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 147 L C 2.733 179.598 176.870 -0.009 0.000 1.073 147 L CA 1.600 56.408 54.840 -0.055 0.000 0.753 147 L CB -0.480 41.513 42.059 -0.110 0.000 0.890 147 L HN 0.225 nan 8.230 nan 0.000 0.432 148 K N 0.283 120.691 120.400 0.013 0.000 2.025 148 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 148 K C 2.160 178.770 176.600 0.017 0.000 1.049 148 K CA 1.205 57.507 56.287 0.026 0.000 0.933 148 K CB 0.083 32.606 32.500 0.038 0.000 0.714 148 K HN 0.192 nan 8.250 nan 0.000 0.438 149 K N 0.428 120.836 120.400 0.013 0.000 2.147 149 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 149 K C 1.808 178.412 176.600 0.007 0.000 1.049 149 K CA 1.258 57.552 56.287 0.011 0.000 0.936 149 K CB 0.035 32.542 32.500 0.011 0.000 0.722 149 K HN 0.359 nan 8.250 nan 0.000 0.446 150 Q N -0.447 119.355 119.800 0.003 0.000 2.365 150 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 150 Q C 0.450 176.451 176.000 0.002 0.000 0.929 150 Q CA 0.265 56.069 55.803 0.001 0.000 0.948 150 Q CB 0.727 29.462 28.738 -0.004 0.000 1.043 150 Q HN 0.497 nan 8.270 nan 0.000 0.505 151 G N 1.410 110.214 108.800 0.006 0.000 2.137 151 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 151 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 151 G C 0.840 175.746 174.900 0.011 0.000 1.002 151 G CA 0.268 45.374 45.100 0.010 0.000 0.702 151 G HN 0.140 nan 8.290 nan 0.000 0.515 152 K N -0.288 120.117 120.400 0.008 0.000 2.262 152 K HA 0.302 4.622 4.320 -0.000 0.000 0.200 152 K C 1.540 178.156 176.600 0.027 0.000 1.049 152 K CA 1.359 57.651 56.287 0.008 0.000 0.979 152 K CB 0.217 32.709 32.500 -0.013 0.000 0.773 152 K HN 0.937 nan 8.250 nan 0.000 0.474 153 I N -3.646 116.945 120.570 0.034 0.000 2.969 153 I HA 0.380 4.550 4.170 -0.000 0.000 0.307 153 I C 0.918 177.063 176.117 0.046 0.000 1.149 153 I CA -1.007 60.327 61.300 0.056 0.000 1.008 153 I CB 2.654 40.710 38.000 0.094 0.000 1.232 153 I HN -0.264 nan 8.210 nan 0.000 0.435 154 R N 1.155 121.683 120.500 0.047 0.000 2.100 154 R HA 0.198 4.538 4.340 -0.000 0.000 0.220 154 R C -0.094 176.228 176.300 0.038 0.000 1.091 154 R CA 1.158 57.281 56.100 0.037 0.000 0.986 154 R CB 0.297 30.617 30.300 0.032 0.000 0.888 154 R HN 0.861 nan 8.270 nan 0.000 0.444 155 T N 0.323 114.905 114.554 0.047 0.000 2.893 155 T HA 0.113 4.463 4.350 -0.000 0.000 0.291 155 T C -0.951 173.786 174.700 0.062 0.000 1.028 155 T CA -0.709 61.417 62.100 0.044 0.000 0.995 155 T CB 1.703 70.589 68.868 0.031 0.000 1.051 155 T HN 0.013 nan 8.240 nan 0.000 0.470 156 N N 2.216 120.952 118.700 0.059 0.000 2.498 156 N HA 0.424 5.164 4.740 -0.000 0.000 0.277 156 N C -0.881 174.643 175.510 0.024 0.000 1.208 156 N CA -0.173 52.925 53.050 0.080 0.000 1.029 156 N CB -0.462 38.072 38.487 0.079 0.000 1.403 156 N HN 0.835 nan 8.380 nan 0.000 0.500 157 A N 2.878 125.722 122.820 0.040 0.000 2.594 157 A HA 0.672 4.992 4.320 -0.000 0.000 0.295 157 A C -1.938 175.638 177.584 -0.014 0.000 1.071 157 A CA -0.749 51.215 52.037 -0.121 0.000 0.685 157 A CB 1.076 20.040 19.000 -0.059 0.000 1.285 157 A HN 0.503 nan 8.150 nan 0.000 0.405 158 Y N -1.594 118.704 120.300 -0.004 0.000 2.558 158 Y HA 0.773 5.323 4.550 -0.000 0.000 0.333 158 Y C -0.399 175.453 175.900 -0.079 0.000 1.125 158 Y CA -1.120 56.898 58.100 -0.137 0.000 1.039 158 Y CB 0.956 39.164 38.460 -0.421 0.000 1.331 158 Y HN 0.457 nan 8.280 nan 0.000 0.456 159 S N 2.535 118.269 115.700 0.057 0.000 2.489 159 S HA 0.627 5.097 4.470 -0.000 0.000 0.291 159 S C -1.248 173.270 174.600 -0.137 0.000 1.151 159 S CA -0.608 57.578 58.200 -0.022 0.000 1.082 159 S CB 1.369 64.610 63.200 0.069 0.000 1.019 159 S HN 0.655 nan 8.310 nan 0.000 0.492 160 L N 3.961 125.050 121.223 -0.223 0.000 2.305 160 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 160 L C -1.478 175.182 176.870 -0.350 0.000 1.013 160 L CA -0.452 54.259 54.840 -0.215 0.000 0.819 160 L CB 0.847 42.889 42.059 -0.028 0.000 1.227 160 L HN 0.724 nan 8.230 nan 0.000 0.417 161 Y N 5.519 125.603 120.300 -0.360 0.000 2.749 161 Y HA 0.374 4.924 4.550 -0.000 0.000 0.343 161 Y C 0.164 175.947 175.900 -0.195 0.000 1.015 161 Y CA -0.701 57.262 58.100 -0.229 0.000 1.270 161 Y CB 0.716 39.162 38.460 -0.023 0.000 1.097 161 Y HN 0.657 nan 8.280 nan 0.000 0.571 162 L N 2.754 123.696 121.223 -0.468 0.000 2.275 162 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 162 L C 0.988 177.518 176.870 -0.566 0.000 1.119 162 L CA 1.068 55.510 54.840 -0.663 0.000 0.790 162 L CB -0.385 41.183 42.059 -0.818 0.000 0.919 162 L HN 0.752 nan 8.230 nan 0.000 0.443 163 N N -0.399 117.831 118.700 -0.782 0.000 6.901 163 N HA -0.196 4.544 4.740 -0.000 0.000 0.422 163 N C -0.041 175.152 175.510 -0.528 0.000 0.947 163 N CA 0.791 53.383 53.050 -0.764 0.000 1.386 163 N CB -0.381 37.753 38.487 -0.589 0.000 0.815 163 N HN 0.248 nan 8.380 nan 0.000 0.301 164 S N -0.159 115.012 115.700 -0.883 0.000 2.600 164 S HA 0.462 4.932 4.470 -0.000 0.000 0.265 164 S C -1.578 172.794 174.600 -0.380 0.000 1.325 164 S CA -0.156 57.472 58.200 -0.954 0.000 1.002 164 S CB 1.408 63.869 63.200 -1.231 0.000 0.921 164 S HN 0.467 nan 8.310 nan 0.000 0.554 165 P HA -0.109 nan 4.420 nan 0.000 0.216 165 P C 1.386 178.627 177.300 -0.099 0.000 1.150 165 P CA 1.720 64.768 63.100 -0.088 0.000 0.843 165 P CB -0.175 31.520 31.700 -0.009 0.000 0.787 166 S N -2.313 113.309 115.700 -0.129 0.000 2.575 166 S HA 0.348 4.818 4.470 -0.000 0.000 0.215 166 S C 0.991 175.522 174.600 -0.115 0.000 0.966 166 S CA -0.235 57.901 58.200 -0.106 0.000 0.911 166 S CB -0.685 62.464 63.200 -0.085 0.000 0.780 166 S HN 0.098 nan 8.310 nan 0.000 0.514 167 A N 1.842 124.570 122.820 -0.153 0.000 2.462 167 A HA 0.360 4.680 4.320 -0.000 0.000 0.243 167 A C 1.233 178.770 177.584 -0.078 0.000 1.076 167 A CA -0.396 51.566 52.037 -0.125 0.000 0.773 167 A CB 0.274 19.169 19.000 -0.174 0.000 1.010 167 A HN 0.345 nan 8.150 nan 0.000 0.493 168 E N 0.366 120.533 120.200 -0.055 0.000 2.158 168 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 168 E C 0.536 177.120 176.600 -0.025 0.000 0.982 168 E CA 1.602 57.974 56.400 -0.047 0.000 0.823 168 E CB -0.090 29.589 29.700 -0.034 0.000 0.766 168 E HN 0.862 nan 8.360 nan 0.000 0.468 169 T N -2.293 112.262 114.554 0.002 0.000 2.894 169 T HA 0.669 5.018 4.350 -0.000 0.000 0.309 169 T C 0.120 174.850 174.700 0.050 0.000 1.208 169 T CA -0.568 61.557 62.100 0.041 0.000 1.016 169 T CB 2.320 71.212 68.868 0.040 0.000 1.192 169 T HN 0.022 nan 8.240 nan 0.000 0.491 170 G N 0.133 108.976 108.800 0.072 0.000 3.209 170 G HA2 0.763 4.723 3.960 -0.000 0.000 0.236 170 G HA3 0.763 4.723 3.960 -0.000 0.000 0.236 170 G C -1.223 173.744 174.900 0.111 0.000 1.329 170 G CA -0.947 44.174 45.100 0.036 0.000 1.015 170 G HN 0.921 nan 8.290 nan 0.000 0.571 171 T N 0.045 114.690 114.554 0.152 0.000 3.032 171 T HA 0.455 4.805 4.350 -0.000 0.000 0.312 171 T C -1.077 173.627 174.700 0.007 0.000 1.078 171 T CA -0.164 61.999 62.100 0.105 0.000 1.028 171 T CB 1.714 70.680 68.868 0.162 0.000 1.091 171 T HN 0.545 nan 8.240 nan 0.000 0.457 172 I N 3.483 123.997 120.570 -0.094 0.000 2.441 172 I HA 0.642 4.812 4.170 -0.000 0.000 0.295 172 I C -1.297 174.675 176.117 -0.243 0.000 0.994 172 I CA -1.308 59.846 61.300 -0.243 0.000 1.144 172 I CB 0.819 38.547 38.000 -0.452 0.000 1.314 172 I HN 0.629 nan 8.210 nan 0.000 0.445 173 I N 7.717 128.148 120.570 -0.230 0.000 2.411 173 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 173 I C -0.946 175.076 176.117 -0.159 0.000 1.012 173 I CA -0.439 60.796 61.300 -0.109 0.000 1.119 173 I CB 1.036 39.049 38.000 0.022 0.000 1.261 173 I HN 0.389 nan 8.210 nan 0.000 0.448 174 F N 3.973 123.961 119.950 0.063 0.000 2.456 174 F HA 0.378 4.905 4.527 -0.000 0.000 0.358 174 F C 1.538 177.385 175.800 0.077 0.000 1.095 174 F CA 0.277 58.332 58.000 0.092 0.000 1.216 174 F CB 0.919 39.940 39.000 0.035 0.000 1.125 174 F HN 0.751 nan 8.300 nan 0.000 0.549 175 G N 2.055 110.994 108.800 0.233 0.000 2.179 175 G HA2 0.023 3.983 3.960 -0.000 0.000 0.257 175 G HA3 0.023 3.983 3.960 -0.000 0.000 0.257 175 G C 0.119 175.079 174.900 0.100 0.000 1.010 175 G CA -0.040 45.146 45.100 0.143 0.000 0.736 175 G HN 1.318 nan 8.290 nan 0.000 0.513 176 G N -2.507 106.349 108.800 0.093 0.000 2.660 176 G HA2 0.757 4.717 3.960 -0.000 0.000 0.290 176 G HA3 0.757 4.717 3.960 -0.000 0.000 0.290 176 G C -1.396 173.564 174.900 0.099 0.000 1.432 176 G CA 0.097 45.245 45.100 0.080 0.000 0.807 176 G HN 1.491 nan 8.290 nan 0.000 0.485 177 V N 0.080 120.058 119.914 0.106 0.000 2.733 177 V HA 0.626 4.746 4.120 -0.000 0.000 0.306 177 V C -1.650 174.503 176.094 0.099 0.000 1.084 177 V CA -0.826 61.577 62.300 0.172 0.000 0.905 177 V CB 2.065 33.984 31.823 0.160 0.000 1.010 177 V HN 0.739 nan 8.190 nan 0.000 0.424 178 D N 4.713 125.166 120.400 0.090 0.000 2.456 178 D HA 0.297 4.936 4.640 -0.000 0.000 0.219 178 D C 0.743 176.840 176.300 -0.338 0.000 1.126 178 D CA -0.088 53.844 54.000 -0.114 0.000 0.890 178 D CB 0.854 41.591 40.800 -0.105 0.000 1.025 178 D HN 0.619 nan 8.370 nan 0.000 0.511 179 N N 2.312 120.859 118.700 -0.254 0.000 2.571 179 N HA -0.071 4.669 4.740 -0.000 0.000 0.189 179 N C 1.216 176.323 175.510 -0.672 0.000 1.154 179 N CA 0.221 53.017 53.050 -0.424 0.000 0.907 179 N CB 0.378 38.740 38.487 -0.208 0.000 0.977 179 N HN 0.452 nan 8.380 nan 0.000 0.449 180 A N 0.581 123.113 122.820 -0.480 0.000 2.123 180 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 180 A C 1.663 178.971 177.584 -0.461 0.000 1.152 180 A CA 0.730 52.521 52.037 -0.410 0.000 0.728 180 A CB 0.090 18.935 19.000 -0.258 0.000 0.814 180 A HN 0.081 nan 8.150 nan 0.000 0.464 181 K N -0.402 119.646 120.400 -0.587 0.000 2.493 181 K HA 0.261 4.581 4.320 -0.000 0.000 0.207 181 K C -1.076 175.392 176.600 -0.221 0.000 1.033 181 K CA -0.190 55.849 56.287 -0.415 0.000 1.161 181 K CB 0.118 32.304 32.500 -0.522 0.000 0.873 181 K HN 0.713 nan 8.250 nan 0.000 0.491 182 Y N -3.857 116.277 120.300 -0.277 0.000 2.581 182 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 182 Y C -0.670 175.158 175.900 -0.119 0.000 1.108 182 Y CA -1.431 56.574 58.100 -0.158 0.000 1.033 182 Y CB 0.840 39.215 38.460 -0.142 0.000 1.318 182 Y HN -0.283 nan 8.280 nan 0.000 0.459 183 S N 1.372 117.138 115.700 0.110 0.000 2.616 183 S HA 0.699 5.169 4.470 -0.000 0.000 0.277 183 S C 0.532 175.235 174.600 0.171 0.000 1.234 183 S CA 0.036 58.276 58.200 0.067 0.000 1.028 183 S CB 0.932 64.153 63.200 0.035 0.000 0.988 183 S HN 1.647 nan 8.310 nan 0.000 0.522 184 G N 2.491 111.355 108.800 0.106 0.000 2.601 184 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 184 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 184 G C -0.926 174.092 174.900 0.196 0.000 1.294 184 G CA -0.247 44.921 45.100 0.113 0.000 0.912 184 G HN 0.689 nan 8.290 nan 0.000 0.574 185 K N -0.483 119.994 120.400 0.129 0.000 2.156 185 K HA 0.622 4.942 4.320 -0.000 0.000 0.254 185 K C 0.437 177.017 176.600 -0.032 0.000 0.950 185 K CA -0.798 55.558 56.287 0.115 0.000 0.849 185 K CB 1.670 34.207 32.500 0.061 0.000 1.100 185 K HN 0.438 nan 8.250 nan 0.000 0.434 186 L N 2.024 123.127 121.223 -0.200 0.000 2.490 186 L HA 0.058 4.398 4.340 -0.000 0.000 0.274 186 L C -0.272 176.517 176.870 -0.135 0.000 1.201 186 L CA -0.236 54.423 54.840 -0.301 0.000 0.869 186 L CB 0.287 42.120 42.059 -0.376 0.000 1.123 186 L HN 0.255 nan 8.230 nan 0.000 0.484 187 V N 3.100 122.944 119.914 -0.117 0.000 2.384 187 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 187 V C 0.415 176.458 176.094 -0.084 0.000 1.020 187 V CA -0.761 61.501 62.300 -0.063 0.000 0.850 187 V CB 1.534 33.346 31.823 -0.018 0.000 0.987 187 V HN 0.865 nan 8.190 nan 0.000 0.436 188 A N 5.006 127.787 122.820 -0.065 0.000 2.404 188 A HA 0.543 4.863 4.320 -0.000 0.000 0.273 188 A C 0.144 177.695 177.584 -0.056 0.000 1.144 188 A CA -0.217 51.777 52.037 -0.071 0.000 0.806 188 A CB 0.044 19.014 19.000 -0.050 0.000 1.080 188 A HN 0.742 nan 8.150 nan 0.000 0.509 189 E N 2.122 122.270 120.200 -0.087 0.000 2.195 189 E HA 0.268 4.618 4.350 -0.000 0.000 0.271 189 E C -0.574 175.998 176.600 -0.048 0.000 0.923 189 E CA -0.709 55.656 56.400 -0.059 0.000 0.790 189 E CB 1.404 31.038 29.700 -0.110 0.000 1.155 189 E HN 0.650 nan 8.360 nan 0.000 0.402 190 Q N 1.084 120.880 119.800 -0.007 0.000 2.288 190 Q HA 0.245 4.585 4.340 -0.000 0.000 0.254 190 Q C -0.064 175.949 176.000 0.021 0.000 0.932 190 Q CA -0.477 55.331 55.803 0.007 0.000 0.902 190 Q CB 1.373 30.122 28.738 0.019 0.000 1.203 190 Q HN 0.256 nan 8.270 nan 0.000 0.415 191 V N 2.907 122.845 119.914 0.039 0.000 2.572 191 V HA -0.010 4.110 4.120 -0.000 0.000 0.291 191 V C 1.568 177.706 176.094 0.073 0.000 1.039 191 V CA 0.688 63.034 62.300 0.078 0.000 1.055 191 V CB 0.667 32.587 31.823 0.162 0.000 0.969 191 V HN 0.965 nan 8.190 nan 0.000 0.482 192 T N 0.046 114.644 114.554 0.075 0.000 3.081 192 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 192 T C 0.676 175.407 174.700 0.051 0.000 1.100 192 T CA 0.438 62.572 62.100 0.057 0.000 1.038 192 T CB 0.251 69.156 68.868 0.061 0.000 0.962 192 T HN 0.564 nan 8.240 nan 0.000 0.516 193 S N 0.579 116.321 115.700 0.071 0.000 2.568 193 S HA 0.517 4.987 4.470 -0.000 0.000 0.293 193 S C 1.023 175.625 174.600 0.005 0.000 1.089 193 S CA -0.158 58.073 58.200 0.052 0.000 0.945 193 S CB 1.899 65.152 63.200 0.089 0.000 1.077 193 S HN 0.330 nan 8.310 nan 0.000 0.485 194 S N 2.458 118.121 115.700 -0.061 0.000 2.558 194 S HA 0.093 4.563 4.470 -0.000 0.000 0.217 194 S C 1.205 175.657 174.600 -0.247 0.000 0.975 194 S CA 0.376 58.454 58.200 -0.202 0.000 0.912 194 S CB -0.109 63.004 63.200 -0.145 0.000 0.776 194 S HN 0.765 nan 8.310 nan 0.000 0.526 195 Q N 0.265 120.049 119.800 -0.026 0.000 2.422 195 Q HA 0.540 4.880 4.340 -0.000 0.000 0.255 195 Q C 0.308 176.482 176.000 0.290 0.000 0.864 195 Q CA 0.401 56.261 55.803 0.096 0.000 0.968 195 Q CB 0.907 29.689 28.738 0.073 0.000 1.130 195 Q HN 0.613 nan 8.270 nan 0.000 0.556 196 A N 0.280 123.265 122.820 0.274 0.000 2.413 196 A HA 0.580 4.900 4.320 -0.000 0.000 0.307 196 A C -1.150 176.601 177.584 0.277 0.000 1.087 196 A CA -0.674 51.515 52.037 0.254 0.000 0.750 196 A CB 1.084 20.175 19.000 0.152 0.000 1.296 196 A HN 0.303 nan 8.150 nan 0.000 0.423 197 L N 2.543 123.876 121.223 0.184 0.000 2.423 197 L HA 0.253 4.593 4.340 -0.000 0.000 0.249 197 L C 0.370 177.316 176.870 0.126 0.000 1.276 197 L CA -0.034 54.897 54.840 0.152 0.000 1.199 197 L CB -0.480 41.664 42.059 0.142 0.000 1.407 197 L HN 0.806 nan 8.230 nan 0.000 0.410 198 T N -0.548 114.079 114.554 0.121 0.000 2.855 198 T HA 0.795 5.145 4.350 -0.000 0.000 0.281 198 T C -0.221 174.523 174.700 0.074 0.000 1.007 198 T CA -0.726 61.429 62.100 0.091 0.000 1.009 198 T CB 2.262 71.192 68.868 0.103 0.000 0.983 198 T HN 0.286 nan 8.240 nan 0.000 0.455 199 I N -1.343 119.270 120.570 0.072 0.000 3.108 199 I HA 0.726 4.896 4.170 -0.000 0.000 0.312 199 I C -0.473 175.761 176.117 0.195 0.000 1.095 199 I CA -1.323 60.026 61.300 0.081 0.000 1.000 199 I CB 2.213 40.195 38.000 -0.031 0.000 1.229 199 I HN 0.494 nan 8.210 nan 0.000 0.454 200 S N 3.209 119.034 115.700 0.208 0.000 2.455 200 S HA 0.377 4.847 4.470 -0.000 0.000 0.278 200 S C -0.396 174.416 174.600 0.353 0.000 1.216 200 S CA -0.341 57.994 58.200 0.226 0.000 1.055 200 S CB 0.386 63.675 63.200 0.149 0.000 0.939 200 S HN 0.450 nan 8.310 nan 0.000 0.494 201 L N 4.323 125.729 121.223 0.304 0.000 2.262 201 L HA 0.599 4.939 4.340 -0.000 0.000 0.288 201 L C 0.722 177.684 176.870 0.153 0.000 1.035 201 L CA -0.121 54.807 54.840 0.148 0.000 0.820 201 L CB 0.473 42.633 42.059 0.169 0.000 1.204 201 L HN 0.664 nan 8.230 nan 0.000 0.424 202 A N 3.456 126.293 122.820 0.029 0.000 1.878 202 A HA 0.330 4.650 4.320 -0.000 0.000 0.213 202 A C 0.810 178.432 177.584 0.063 0.000 1.192 202 A CA 1.099 53.166 52.037 0.049 0.000 0.619 202 A CB -0.274 18.748 19.000 0.036 0.000 0.837 202 A HN 0.845 nan 8.150 nan 0.000 0.446 203 S N -2.779 112.929 115.700 0.014 0.000 2.588 203 S HA 0.616 5.086 4.470 -0.000 0.000 0.269 203 S C -1.348 173.225 174.600 -0.044 0.000 1.157 203 S CA -0.543 57.686 58.200 0.047 0.000 0.824 203 S CB 1.495 64.718 63.200 0.039 0.000 1.126 203 S HN 0.531 nan 8.310 nan 0.000 0.464 204 V N 2.046 121.959 119.914 -0.002 0.000 2.638 204 V HA 0.570 4.690 4.120 -0.000 0.000 0.306 204 V C -1.345 174.717 176.094 -0.053 0.000 1.052 204 V CA -0.782 61.387 62.300 -0.219 0.000 0.885 204 V CB 1.896 33.510 31.823 -0.348 0.000 0.999 204 V HN 0.903 nan 8.190 nan 0.000 0.424 205 N N 4.075 122.696 118.700 -0.132 0.000 2.424 205 N HA 0.723 5.462 4.740 -0.000 0.000 0.271 205 N C -1.097 174.384 175.510 -0.048 0.000 0.985 205 N CA -0.333 52.701 53.050 -0.027 0.000 0.921 205 N CB 1.904 40.369 38.487 -0.037 0.000 1.149 205 N HN 0.597 nan 8.380 nan 0.000 0.492 206 L N 2.145 123.408 121.223 0.067 0.000 2.438 206 L HA 0.442 4.782 4.340 -0.000 0.000 0.270 206 L C -0.538 176.377 176.870 0.075 0.000 0.972 206 L CA -0.461 54.388 54.840 0.014 0.000 0.831 206 L CB 1.130 43.137 42.059 -0.088 0.000 1.273 206 L HN 0.371 nan 8.230 nan 0.000 0.405 207 K N 4.126 124.539 120.400 0.022 0.000 3.035 207 K HA -0.190 4.130 4.320 -0.000 0.000 0.262 207 K C 0.806 177.411 176.600 0.009 0.000 1.024 207 K CA 1.016 57.313 56.287 0.018 0.000 0.748 207 K CB -2.221 30.289 32.500 0.017 0.000 1.247 207 K HN 1.494 nan 8.250 nan 0.000 0.482 208 G N -0.908 107.892 108.800 -0.000 0.000 2.160 208 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 208 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 208 G C -0.097 174.768 174.900 -0.057 0.000 1.008 208 G CA 0.537 45.623 45.100 -0.023 0.000 0.724 208 G HN 0.433 nan 8.290 nan 0.000 0.514 209 S N -0.792 114.868 115.700 -0.067 0.000 2.521 209 S HA 0.707 5.177 4.470 -0.000 0.000 0.295 209 S C -0.046 174.387 174.600 -0.278 0.000 1.098 209 S CA 0.125 58.191 58.200 -0.224 0.000 0.999 209 S CB 1.942 64.942 63.200 -0.333 0.000 1.034 209 S HN 0.764 nan 8.310 nan 0.000 0.483 210 S N 2.309 117.803 115.700 -0.344 0.000 2.480 210 S HA 0.665 5.135 4.470 -0.000 0.000 0.286 210 S C -1.285 173.061 174.600 -0.424 0.000 1.180 210 S CA -0.481 57.578 58.200 -0.236 0.000 1.075 210 S CB -0.121 63.002 63.200 -0.127 0.000 0.996 210 S HN 0.460 nan 8.310 nan 0.000 0.487 211 F N 3.131 123.057 119.950 -0.039 0.000 2.403 211 F HA 0.356 4.883 4.527 -0.000 0.000 0.355 211 F C 0.782 176.686 175.800 0.173 0.000 1.119 211 F CA -0.624 57.400 58.000 0.040 0.000 1.007 211 F CB 1.661 40.610 39.000 -0.085 0.000 1.194 211 F HN 0.477 nan 8.300 nan 0.000 0.443 212 S N 3.462 119.320 115.700 0.263 0.000 2.533 212 S HA 0.166 4.636 4.470 -0.000 0.000 0.282 212 S C 0.322 175.067 174.600 0.243 0.000 1.304 212 S CA -0.090 58.223 58.200 0.188 0.000 1.063 212 S CB 0.216 63.466 63.200 0.084 0.000 0.881 212 S HN 0.584 nan 8.310 nan 0.000 0.493 213 F N 4.342 124.228 119.950 -0.106 0.000 2.480 213 F HA 0.519 5.046 4.527 -0.000 0.000 0.258 213 F C 1.505 177.167 175.800 -0.231 0.000 0.941 213 F CA 1.013 58.770 58.000 -0.406 0.000 1.085 213 F CB -0.562 38.071 39.000 -0.612 0.000 1.222 213 F HN 0.765 nan 8.300 nan 0.000 0.724 214 G N 2.660 111.316 108.800 -0.240 0.000 2.341 214 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.278 214 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.278 214 G C -0.819 173.844 174.900 -0.396 0.000 1.111 214 G CA 0.406 45.366 45.100 -0.234 0.000 0.982 214 G HN 0.573 nan 8.290 nan 0.000 0.502 215 D N -1.263 118.890 120.400 -0.411 0.000 2.643 215 D HA 0.629 5.269 4.640 -0.000 0.000 0.283 215 D C 0.775 177.144 176.300 0.115 0.000 1.242 215 D CA 0.611 54.452 54.000 -0.264 0.000 0.863 215 D CB 1.020 41.473 40.800 -0.579 0.000 1.382 215 D HN 0.634 nan 8.370 nan 0.000 0.444 216 G N -0.536 108.338 108.800 0.125 0.000 2.467 216 G HA2 0.563 4.523 3.960 -0.000 0.000 0.257 216 G HA3 0.563 4.523 3.960 -0.000 0.000 0.257 216 G C -0.822 174.228 174.900 0.250 0.000 1.227 216 G CA 0.061 45.268 45.100 0.178 0.000 0.835 216 G HN 0.438 nan 8.290 nan 0.000 0.556 217 A N 1.479 124.422 122.820 0.206 0.000 2.359 217 A HA 0.579 4.899 4.320 -0.000 0.000 0.303 217 A C -0.659 176.962 177.584 0.063 0.000 1.066 217 A CA -0.648 51.465 52.037 0.127 0.000 0.730 217 A CB 1.633 20.696 19.000 0.105 0.000 1.211 217 A HN 0.997 nan 8.150 nan 0.000 0.439 218 L N 3.284 124.527 121.223 0.032 0.000 2.360 218 L HA 0.413 4.753 4.340 -0.000 0.000 0.276 218 L C -0.553 176.324 176.870 0.011 0.000 1.121 218 L CA 0.146 55.009 54.840 0.039 0.000 0.845 218 L CB 0.282 42.366 42.059 0.042 0.000 1.143 218 L HN 0.584 nan 8.230 nan 0.000 0.452 219 L N 5.353 126.608 121.223 0.053 0.000 2.352 219 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 219 L C -0.560 176.410 176.870 0.167 0.000 1.109 219 L CA -0.274 54.614 54.840 0.080 0.000 0.952 219 L CB 0.175 42.258 42.059 0.039 0.000 1.314 219 L HN 0.602 nan 8.230 nan 0.000 0.427 220 D N 0.785 121.238 120.400 0.089 0.000 2.441 220 D HA 0.120 4.760 4.640 -0.000 0.000 0.231 220 D C 1.195 177.514 176.300 0.031 0.000 1.073 220 D CA -0.321 53.712 54.000 0.055 0.000 0.850 220 D CB 1.622 42.439 40.800 0.028 0.000 1.062 220 D HN 0.402 nan 8.370 nan 0.000 0.524 221 S N 1.729 117.426 115.700 -0.006 0.000 2.419 221 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 221 S C 1.758 176.347 174.600 -0.017 0.000 1.016 221 S CA 0.711 58.883 58.200 -0.048 0.000 0.974 221 S CB -0.090 63.030 63.200 -0.133 0.000 0.786 221 S HN 0.427 nan 8.310 nan 0.000 0.492 222 G N 0.442 109.226 108.800 -0.026 0.000 3.314 222 G HA2 0.367 4.327 3.960 -0.000 0.000 0.238 222 G HA3 0.367 4.327 3.960 -0.000 0.000 0.238 222 G C -0.087 174.799 174.900 -0.022 0.000 1.184 222 G CA -0.179 44.902 45.100 -0.032 0.000 0.806 222 G HN 0.454 nan 8.290 nan 0.000 0.536 223 T N -0.259 114.299 114.554 0.006 0.000 2.829 223 T HA 0.360 4.710 4.350 -0.000 0.000 0.280 223 T C 1.310 176.042 174.700 0.054 0.000 0.999 223 T CA -0.381 61.731 62.100 0.019 0.000 0.983 223 T CB 2.007 70.885 68.868 0.018 0.000 0.968 223 T HN -0.013 nan 8.240 nan 0.000 0.446 224 T N 2.906 117.489 114.554 0.049 0.000 2.770 224 T HA 0.145 4.495 4.350 -0.000 0.000 0.263 224 T C 1.030 175.726 174.700 -0.008 0.000 1.039 224 T CA 0.984 63.094 62.100 0.016 0.000 1.142 224 T CB -0.059 68.766 68.868 -0.071 0.000 0.868 224 T HN 0.313 nan 8.240 nan 0.000 0.435 225 L N -0.303 120.923 121.223 0.005 0.000 2.558 225 L HA 0.492 4.832 4.340 -0.000 0.000 0.260 225 L C -0.054 176.773 176.870 -0.072 0.000 1.130 225 L CA -0.933 53.834 54.840 -0.121 0.000 1.049 225 L CB 0.889 42.751 42.059 -0.328 0.000 1.758 225 L HN -0.080 nan 8.230 nan 0.000 0.555 226 T N -0.768 113.618 114.554 -0.280 0.000 2.841 226 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 226 T C -1.495 172.882 174.700 -0.539 0.000 1.000 226 T CA -0.314 61.628 62.100 -0.263 0.000 0.977 226 T CB 0.982 69.753 68.868 -0.162 0.000 0.979 226 T HN 0.154 nan 8.240 nan 0.000 0.446 227 Y N 1.654 121.733 120.300 -0.369 0.000 2.391 227 Y HA 0.675 5.225 4.550 -0.000 0.000 0.341 227 Y C -0.716 174.949 175.900 -0.391 0.000 0.965 227 Y CA -1.027 56.934 58.100 -0.232 0.000 1.067 227 Y CB 1.413 39.808 38.460 -0.109 0.000 1.199 227 Y HN 0.535 nan 8.280 nan 0.000 0.450 228 F N 2.856 122.918 119.950 0.186 0.000 2.577 228 F HA 0.593 5.120 4.527 -0.000 0.000 0.318 228 F C -2.371 173.597 175.800 0.279 0.000 1.065 228 F CA -3.008 55.118 58.000 0.210 0.000 0.929 228 F CB 1.753 40.905 39.000 0.253 0.000 1.237 228 F HN 0.253 nan 8.300 nan 0.000 0.468 229 P HA 0.028 nan 4.420 nan 0.000 0.265 229 P C 0.422 177.949 177.300 0.377 0.000 1.187 229 P CA 0.601 63.937 63.100 0.393 0.000 0.766 229 P CB 0.584 32.505 31.700 0.368 0.000 0.820 230 S N 1.609 117.470 115.700 0.269 0.000 2.378 230 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 230 S C 1.364 176.099 174.600 0.225 0.000 1.052 230 S CA 1.944 60.279 58.200 0.225 0.000 1.084 230 S CB -0.840 62.437 63.200 0.129 0.000 0.950 230 S HN 0.599 nan 8.310 nan 0.000 0.440 231 D N 0.049 120.572 120.400 0.205 0.000 2.117 231 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 231 D C 1.593 178.018 176.300 0.208 0.000 0.987 231 D CA 0.837 54.944 54.000 0.178 0.000 0.829 231 D CB -0.392 40.502 40.800 0.158 0.000 0.961 231 D HN 0.415 nan 8.370 nan 0.000 0.460 232 F N 1.214 121.233 119.950 0.116 0.000 2.146 232 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 232 F C 2.262 178.038 175.800 -0.039 0.000 1.096 232 F CA 1.347 59.376 58.000 0.048 0.000 1.275 232 F CB -0.007 39.070 39.000 0.127 0.000 1.008 232 F HN -0.067 nan 8.300 nan 0.000 0.480 233 A N 0.361 123.295 122.820 0.190 0.000 1.940 233 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 233 A C 2.333 179.925 177.584 0.013 0.000 1.176 233 A CA 1.823 53.955 52.037 0.159 0.000 0.631 233 A CB -1.506 17.754 19.000 0.433 0.000 0.814 233 A HN 0.489 nan 8.150 nan 0.000 0.446 234 A N -0.794 122.079 122.820 0.088 0.000 1.933 234 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 234 A C 2.124 179.626 177.584 -0.136 0.000 1.175 234 A CA 1.603 53.668 52.037 0.046 0.000 0.628 234 A CB -0.530 18.540 19.000 0.116 0.000 0.814 234 A HN 0.672 nan 8.150 nan 0.000 0.444 235 Q N -0.377 119.308 119.800 -0.192 0.000 2.050 235 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 235 Q C 2.106 177.812 176.000 -0.490 0.000 0.980 235 Q CA 1.491 57.143 55.803 -0.252 0.000 0.840 235 Q CB -0.350 28.253 28.738 -0.226 0.000 0.898 235 Q HN 0.683 nan 8.270 nan 0.000 0.424 236 L N 0.177 120.949 121.223 -0.750 0.000 2.056 236 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 236 L C 2.566 179.131 176.870 -0.509 0.000 1.078 236 L CA 0.873 55.246 54.840 -0.778 0.000 0.749 236 L CB -0.689 40.976 42.059 -0.656 0.000 0.901 236 L HN 0.204 nan 8.230 nan 0.000 0.433 237 A N 0.177 122.640 122.820 -0.596 0.000 1.908 237 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 237 A C 1.970 179.141 177.584 -0.689 0.000 1.181 237 A CA 2.283 53.652 52.037 -1.113 0.000 0.627 237 A CB -0.711 17.518 19.000 -1.285 0.000 0.818 237 A HN 0.453 nan 8.150 nan 0.000 0.445 238 D N -0.991 119.166 120.400 -0.405 0.000 2.144 238 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 238 D C 1.944 178.115 176.300 -0.216 0.000 0.984 238 D CA 1.565 55.419 54.000 -0.243 0.000 0.834 238 D CB -0.012 40.707 40.800 -0.135 0.000 0.955 238 D HN 0.346 nan 8.370 nan 0.000 0.465 239 K N -0.098 120.169 120.400 -0.222 0.000 2.103 239 K HA 0.130 4.450 4.320 -0.000 0.000 0.204 239 K C 1.703 178.192 176.600 -0.184 0.000 1.052 239 K CA 1.239 57.451 56.287 -0.125 0.000 0.945 239 K CB -0.313 32.180 32.500 -0.012 0.000 0.722 239 K HN 0.103 nan 8.250 nan 0.000 0.443 240 A N -0.659 121.963 122.820 -0.331 0.000 2.072 240 A HA 0.251 4.571 4.320 -0.000 0.000 0.216 240 A C 1.493 178.855 177.584 -0.370 0.000 1.156 240 A CA 0.950 52.777 52.037 -0.349 0.000 0.701 240 A CB -0.505 18.162 19.000 -0.554 0.000 0.816 240 A HN 0.515 nan 8.150 nan 0.000 0.458 241 G N -1.990 106.571 108.800 -0.397 0.000 2.132 241 G HA2 0.125 4.085 3.960 -0.000 0.000 0.234 241 G HA3 0.125 4.085 3.960 -0.000 0.000 0.234 241 G C 0.406 175.093 174.900 -0.355 0.000 0.989 241 G CA 0.377 45.303 45.100 -0.290 0.000 0.676 241 G HN 1.491 nan 8.290 nan 0.000 0.522 242 A N -0.215 122.211 122.820 -0.658 0.000 2.346 242 A HA 0.796 5.116 4.320 -0.000 0.000 0.252 242 A C 0.634 178.120 177.584 -0.163 0.000 1.089 242 A CA 0.040 51.739 52.037 -0.564 0.000 0.797 242 A CB 0.484 18.751 19.000 -1.223 0.000 1.047 242 A HN 0.400 nan 8.150 nan 0.000 0.494 243 R N 0.443 121.024 120.500 0.136 0.000 2.513 243 R HA 0.377 4.717 4.340 -0.000 0.000 0.301 243 R C -1.475 175.045 176.300 0.367 0.000 0.968 243 R CA -0.833 55.397 56.100 0.216 0.000 0.872 243 R CB 1.333 31.708 30.300 0.125 0.000 1.177 243 R HN 0.619 nan 8.270 nan 0.000 0.444 244 L N 2.949 124.339 121.223 0.278 0.000 2.380 244 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 244 L C -0.691 176.257 176.870 0.130 0.000 1.138 244 L CA 0.115 54.994 54.840 0.066 0.000 0.832 244 L CB 1.093 43.147 42.059 -0.009 0.000 1.124 244 L HN 0.320 nan 8.230 nan 0.000 0.454 245 V N 5.214 125.227 119.914 0.166 0.000 2.569 245 V HA 0.294 4.414 4.120 -0.000 0.000 0.301 245 V C -0.307 175.850 176.094 0.105 0.000 1.044 245 V CA -0.717 61.659 62.300 0.127 0.000 0.874 245 V CB 1.514 33.376 31.823 0.065 0.000 1.002 245 V HN 0.778 nan 8.190 nan 0.000 0.424 246 Q N 2.600 122.393 119.800 -0.011 0.000 2.296 246 Q HA 0.306 4.646 4.340 -0.000 0.000 0.263 246 Q C 0.581 176.470 176.000 -0.185 0.000 1.026 246 Q CA -0.097 55.512 55.803 -0.324 0.000 0.912 246 Q CB 1.462 29.935 28.738 -0.442 0.000 1.198 246 Q HN 0.874 nan 8.270 nan 0.000 0.407 247 V N 0.586 120.404 119.914 -0.160 0.000 3.605 247 V HA 0.670 4.790 4.120 -0.000 0.000 0.284 247 V C 0.148 176.203 176.094 -0.064 0.000 1.386 247 V CA 0.511 62.785 62.300 -0.043 0.000 1.053 247 V CB 0.169 32.035 31.823 0.073 0.000 0.857 247 V HN 0.613 nan 8.190 nan 0.000 0.436 248 A N -0.075 122.666 122.820 -0.132 0.000 2.581 248 A HA 0.668 4.988 4.320 -0.000 0.000 0.290 248 A C 0.746 178.244 177.584 -0.143 0.000 1.119 248 A CA -0.126 51.854 52.037 -0.096 0.000 0.670 248 A CB 0.975 19.945 19.000 -0.050 0.000 1.280 248 A HN 0.009 nan 8.150 nan 0.000 0.425 249 R N -0.165 120.286 120.500 -0.082 0.000 2.117 249 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 249 R C 0.369 176.627 176.300 -0.071 0.000 1.143 249 R CA 2.394 58.454 56.100 -0.068 0.000 0.968 249 R CB 0.016 30.303 30.300 -0.023 0.000 0.863 249 R HN 0.811 nan 8.270 nan 0.000 0.444 250 D N -1.342 119.030 120.400 -0.048 0.000 2.571 250 D HA 0.015 4.655 4.640 -0.000 0.000 0.239 250 D C -0.430 175.893 176.300 0.039 0.000 1.267 250 D CA -0.193 53.822 54.000 0.025 0.000 0.823 250 D CB 0.211 41.037 40.800 0.044 0.000 1.056 250 D HN 0.197 nan 8.370 nan 0.000 0.494 251 Q N 0.120 119.867 119.800 -0.087 0.000 2.305 251 Q HA 0.417 4.757 4.340 -0.000 0.000 0.271 251 Q C -1.953 173.950 176.000 -0.162 0.000 1.046 251 Q CA -0.706 55.093 55.803 -0.005 0.000 0.798 251 Q CB 1.780 30.528 28.738 0.016 0.000 1.286 251 Q HN 0.009 nan 8.270 nan 0.000 0.435 252 Y N 2.339 122.657 120.300 0.030 0.000 2.462 252 Y HA 0.609 5.159 4.550 -0.000 0.000 0.346 252 Y C -0.589 175.299 175.900 -0.019 0.000 0.976 252 Y CA -0.691 57.406 58.100 -0.005 0.000 1.044 252 Y CB 1.788 40.210 38.460 -0.063 0.000 1.230 252 Y HN 0.487 nan 8.280 nan 0.000 0.455 253 L N 2.572 123.879 121.223 0.140 0.000 2.370 253 L HA 0.503 4.843 4.340 -0.000 0.000 0.266 253 L C -1.337 175.579 176.870 0.076 0.000 1.002 253 L CA -1.105 53.783 54.840 0.080 0.000 0.818 253 L CB 2.192 44.292 42.059 0.069 0.000 1.325 253 L HN 0.585 nan 8.230 nan 0.000 0.418 254 Y N 1.309 121.738 120.300 0.216 0.000 2.336 254 Y HA 0.377 4.927 4.550 -0.000 0.000 0.335 254 Y C -0.184 175.828 175.900 0.186 0.000 1.046 254 Y CA 0.040 58.307 58.100 0.278 0.000 1.198 254 Y CB 0.863 39.563 38.460 0.400 0.000 1.182 254 Y HN 0.270 nan 8.280 nan 0.000 0.502 255 F N 3.525 123.657 119.950 0.304 0.000 2.497 255 F HA 0.678 5.205 4.527 -0.000 0.000 0.331 255 F C -0.201 175.701 175.800 0.170 0.000 1.060 255 F CA -0.985 57.150 58.000 0.225 0.000 0.989 255 F CB 1.552 40.639 39.000 0.144 0.000 1.245 255 F HN 0.261 nan 8.300 nan 0.000 0.486 256 I N 0.654 121.424 120.570 0.333 0.000 2.841 256 I HA 0.171 4.341 4.170 -0.000 0.000 0.298 256 I C -1.367 174.851 176.117 0.169 0.000 1.304 256 I CA -0.806 60.600 61.300 0.176 0.000 1.019 256 I CB 1.760 39.842 38.000 0.136 0.000 1.282 256 I HN 0.458 nan 8.210 nan 0.000 0.432 257 D N 5.038 125.499 120.400 0.101 0.000 2.531 257 D HA -0.035 4.605 4.640 -0.000 0.000 0.239 257 D C 0.985 177.344 176.300 0.099 0.000 1.144 257 D CA 0.292 54.344 54.000 0.088 0.000 0.869 257 D CB 1.028 41.858 40.800 0.050 0.000 1.160 257 D HN 0.610 nan 8.370 nan 0.000 0.484 258 c N 3.540 122.199 118.600 0.100 0.000 2.409 258 c HA -0.106 4.464 4.570 -0.000 0.000 0.284 258 c C 1.724 175.856 174.090 0.071 0.000 1.354 258 c CA 0.282 56.665 56.329 0.090 0.000 1.787 258 c CB -0.937 41.618 42.510 0.076 0.000 1.900 258 c HN 0.598 nan 8.230 nan 0.000 0.520 259 N N 0.281 119.017 118.700 0.059 0.000 2.268 259 N HA 0.032 4.772 4.740 -0.000 0.000 0.204 259 N C 0.219 175.757 175.510 0.047 0.000 1.124 259 N CA 0.229 53.307 53.050 0.047 0.000 0.838 259 N CB -0.113 38.395 38.487 0.035 0.000 0.994 259 N HN 0.452 nan 8.380 nan 0.000 0.489 260 T N 0.950 115.539 114.554 0.058 0.000 2.946 260 T HA -0.084 4.266 4.350 -0.000 0.000 0.311 260 T C 0.245 174.979 174.700 0.058 0.000 1.063 260 T CA -0.003 62.129 62.100 0.054 0.000 1.139 260 T CB 0.630 69.538 68.868 0.068 0.000 0.994 260 T HN 0.120 nan 8.240 nan 0.000 0.547 261 D N 2.046 122.473 120.400 0.045 0.000 2.412 261 D HA 0.007 4.647 4.640 -0.000 0.000 0.257 261 D C 1.098 177.438 176.300 0.068 0.000 1.217 261 D CA 0.085 54.113 54.000 0.047 0.000 0.897 261 D CB 0.452 41.272 40.800 0.034 0.000 1.132 261 D HN 0.598 nan 8.370 nan 0.000 0.493 262 T N -0.448 114.152 114.554 0.076 0.000 3.215 262 T HA 0.074 4.424 4.350 -0.000 0.000 0.271 262 T C 1.436 176.186 174.700 0.084 0.000 1.012 262 T CA 0.116 62.275 62.100 0.100 0.000 0.899 262 T CB -0.288 68.646 68.868 0.111 0.000 1.089 262 T HN 0.233 nan 8.240 nan 0.000 0.552 263 S N 0.399 116.138 115.700 0.064 0.000 2.481 263 S HA 0.250 4.720 4.470 -0.000 0.000 0.231 263 S C 1.400 176.033 174.600 0.056 0.000 0.996 263 S CA 0.055 58.288 58.200 0.054 0.000 0.942 263 S CB -0.553 62.672 63.200 0.042 0.000 0.768 263 S HN 0.703 nan 8.310 nan 0.000 0.520 264 G N 1.120 109.957 108.800 0.061 0.000 2.535 264 G HA2 0.514 4.474 3.960 -0.000 0.000 0.282 264 G HA3 0.514 4.474 3.960 -0.000 0.000 0.282 264 G C -0.253 174.691 174.900 0.074 0.000 1.350 264 G CA 0.015 45.149 45.100 0.057 0.000 1.039 264 G HN 0.566 nan 8.290 nan 0.000 0.509 265 T N -3.965 110.629 114.554 0.067 0.000 2.901 265 T HA 0.670 5.019 4.350 -0.000 0.000 0.293 265 T C -0.727 174.017 174.700 0.072 0.000 1.084 265 T CA -0.664 61.489 62.100 0.088 0.000 1.008 265 T CB 1.975 70.888 68.868 0.075 0.000 1.170 265 T HN 0.413 nan 8.240 nan 0.000 0.509 266 T N 1.581 116.206 114.554 0.118 0.000 2.792 266 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 266 T C -0.603 174.135 174.700 0.064 0.000 0.990 266 T CA -0.558 61.548 62.100 0.009 0.000 0.960 266 T CB 1.248 70.072 68.868 -0.072 0.000 0.939 266 T HN 0.654 nan 8.240 nan 0.000 0.439 267 V N 4.154 124.005 119.914 -0.106 0.000 2.459 267 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 267 V C -0.956 175.012 176.094 -0.210 0.000 1.029 267 V CA -0.884 61.425 62.300 0.015 0.000 0.874 267 V CB 1.137 32.982 31.823 0.036 0.000 0.985 267 V HN 0.775 nan 8.190 nan 0.000 0.438 268 F N 3.391 123.426 119.950 0.142 0.000 2.411 268 F HA 0.518 5.045 4.527 -0.000 0.000 0.352 268 F C 0.541 176.263 175.800 -0.130 0.000 1.123 268 F CA -0.681 57.308 58.000 -0.018 0.000 1.044 268 F CB 1.257 40.324 39.000 0.113 0.000 1.135 268 F HN 0.394 nan 8.300 nan 0.000 0.461 269 N N 4.232 122.836 118.700 -0.160 0.000 2.417 269 N HA 0.387 5.127 4.740 -0.000 0.000 0.274 269 N C -1.018 174.348 175.510 -0.240 0.000 0.987 269 N CA -0.316 52.687 53.050 -0.078 0.000 0.912 269 N CB 1.602 40.083 38.487 -0.009 0.000 1.177 269 N HN 0.301 nan 8.380 nan 0.000 0.490 270 F N -0.475 119.563 119.950 0.147 0.000 2.457 270 F HA 0.383 4.910 4.527 -0.000 0.000 0.330 270 F C 2.008 177.858 175.800 0.083 0.000 1.069 270 F CA -0.625 57.445 58.000 0.117 0.000 1.009 270 F CB 0.626 39.687 39.000 0.102 0.000 1.276 270 F HN 0.473 nan 8.300 nan 0.000 0.492 271 G N -0.057 108.908 108.800 0.275 0.000 2.440 271 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 271 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 271 G C 1.132 176.104 174.900 0.120 0.000 1.154 271 G CA 0.865 46.056 45.100 0.153 0.000 0.767 271 G HN 0.524 nan 8.290 nan 0.000 0.552 272 N N 0.020 118.796 118.700 0.127 0.000 2.313 272 N HA 0.266 5.006 4.740 -0.000 0.000 0.207 272 N C 1.386 176.952 175.510 0.092 0.000 1.141 272 N CA 0.830 53.930 53.050 0.084 0.000 0.830 272 N CB -0.073 38.446 38.487 0.053 0.000 1.008 272 N HN 0.367 nan 8.380 nan 0.000 0.481 273 G N -1.243 107.635 108.800 0.129 0.000 2.175 273 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 273 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 273 G C 0.311 175.304 174.900 0.155 0.000 0.982 273 G CA 0.078 45.251 45.100 0.122 0.000 0.641 273 G HN 0.643 nan 8.290 nan 0.000 0.527 274 A N 0.020 122.960 122.820 0.200 0.000 2.483 274 A HA 0.554 4.874 4.320 -0.000 0.000 0.238 274 A C 0.569 178.377 177.584 0.373 0.000 1.070 274 A CA 1.323 53.495 52.037 0.226 0.000 0.770 274 A CB 0.445 19.538 19.000 0.154 0.000 1.008 274 A HN 0.870 nan 8.150 nan 0.000 0.497 275 K N 2.216 122.801 120.400 0.308 0.000 2.565 275 K HA 0.512 4.832 4.320 -0.000 0.000 0.249 275 K C -1.883 174.905 176.600 0.314 0.000 0.958 275 K CA -0.564 55.912 56.287 0.316 0.000 0.806 275 K CB 0.973 33.589 32.500 0.192 0.000 1.194 275 K HN 0.548 nan 8.250 nan 0.000 0.434 276 I N 3.273 124.106 120.570 0.437 0.000 2.466 276 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 276 I C -0.330 176.014 176.117 0.379 0.000 1.026 276 I CA -0.564 60.947 61.300 0.351 0.000 1.078 276 I CB 1.908 40.112 38.000 0.340 0.000 1.249 276 I HN 0.563 nan 8.210 nan 0.000 0.429 277 T N 5.692 120.381 114.554 0.225 0.000 2.758 277 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 277 T C -0.044 174.731 174.700 0.124 0.000 0.981 277 T CA -0.388 61.830 62.100 0.198 0.000 0.965 277 T CB 1.605 70.547 68.868 0.122 0.000 0.927 277 T HN 0.223 nan 8.240 nan 0.000 0.448 278 V N 7.188 127.210 119.914 0.181 0.000 2.417 278 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 278 V C -2.090 173.997 176.094 -0.011 0.000 1.024 278 V CA -2.363 59.922 62.300 -0.026 0.000 0.861 278 V CB 1.508 33.500 31.823 0.283 0.000 0.985 278 V HN 0.683 nan 8.190 nan 0.000 0.436 279 P HA 0.153 nan 4.420 nan 0.000 0.271 279 P C 0.095 177.450 177.300 0.093 0.000 1.216 279 P CA -0.117 62.962 63.100 -0.035 0.000 0.776 279 P CB 0.761 32.426 31.700 -0.058 0.000 0.881 280 N N 0.837 119.643 118.700 0.177 0.000 2.520 280 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 280 N C 1.614 177.279 175.510 0.258 0.000 1.068 280 N CA 1.240 54.482 53.050 0.320 0.000 0.911 280 N CB -0.845 37.781 38.487 0.230 0.000 0.961 280 N HN 0.540 nan 8.380 nan 0.000 0.446 281 T N -1.307 113.325 114.554 0.130 0.000 2.822 281 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 281 T C 1.342 176.065 174.700 0.038 0.000 1.064 281 T CA 0.951 63.103 62.100 0.087 0.000 1.131 281 T CB -0.070 68.833 68.868 0.059 0.000 0.858 281 T HN 0.092 nan 8.240 nan 0.000 0.483 282 E N 0.485 120.646 120.200 -0.066 0.000 2.478 282 E HA -0.004 4.346 4.350 -0.000 0.000 0.198 282 E C 0.350 176.638 176.600 -0.521 0.000 1.046 282 E CA 0.581 56.807 56.400 -0.288 0.000 0.870 282 E CB -0.120 29.323 29.700 -0.428 0.000 0.818 282 E HN 0.794 nan 8.360 nan 0.000 0.527 283 Y N -0.818 119.532 120.300 0.084 0.000 2.584 283 Y HA 0.173 4.723 4.550 -0.000 0.000 0.254 283 Y C 0.269 176.285 175.900 0.193 0.000 1.177 283 Y CA -0.197 57.934 58.100 0.052 0.000 1.216 283 Y CB 0.982 39.466 38.460 0.040 0.000 1.172 283 Y HN -0.283 nan 8.280 nan 0.000 0.529 284 V N 0.813 120.866 119.914 0.231 0.000 2.349 284 V HA 0.186 4.306 4.120 -0.000 0.000 0.284 284 V C -1.333 174.862 176.094 0.168 0.000 1.014 284 V CA -1.097 61.336 62.300 0.222 0.000 0.826 284 V CB 0.860 32.789 31.823 0.177 0.000 1.009 284 V HN 0.125 nan 8.190 nan 0.000 0.431 285 Y N 3.924 124.257 120.300 0.054 0.000 2.369 285 Y HA 0.562 5.112 4.550 -0.000 0.000 0.337 285 Y C 0.448 176.361 175.900 0.022 0.000 0.961 285 Y CA -0.670 57.436 58.100 0.010 0.000 1.186 285 Y CB 1.284 39.730 38.460 -0.025 0.000 1.139 285 Y HN 0.637 nan 8.280 nan 0.000 0.494 286 Q N 4.737 124.336 119.800 -0.336 0.000 2.286 286 Q HA 0.150 4.490 4.340 -0.000 0.000 0.267 286 Q C -0.502 175.378 176.000 -0.200 0.000 1.028 286 Q CA 0.264 55.948 55.803 -0.198 0.000 0.901 286 Q CB 0.251 28.881 28.738 -0.181 0.000 1.183 286 Q HN 0.626 nan 8.270 nan 0.000 0.392 287 N N 0.670 119.380 118.700 0.018 0.000 2.458 287 N HA 0.202 4.942 4.740 -0.000 0.000 0.271 287 N C 0.944 176.480 175.510 0.042 0.000 1.210 287 N CA 0.111 53.211 53.050 0.084 0.000 0.978 287 N CB 0.897 39.487 38.487 0.172 0.000 1.206 287 N HN 0.737 nan 8.380 nan 0.000 0.536 288 G N -0.465 108.366 108.800 0.053 0.000 2.586 288 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 288 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 288 G C 0.337 175.260 174.900 0.037 0.000 1.128 288 G CA 0.703 45.822 45.100 0.032 0.000 0.774 288 G HN 0.693 nan 8.290 nan 0.000 0.543 289 D N -2.549 117.886 120.400 0.060 0.000 2.513 289 D HA 0.274 4.914 4.640 -0.000 0.000 0.222 289 D C 1.423 177.759 176.300 0.060 0.000 1.210 289 D CA 0.014 54.050 54.000 0.059 0.000 0.825 289 D CB -0.391 40.454 40.800 0.074 0.000 1.037 289 D HN 0.287 nan 8.370 nan 0.000 0.506 290 G N 0.274 109.109 108.800 0.058 0.000 2.143 290 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 290 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 290 G C 0.420 175.372 174.900 0.088 0.000 0.981 290 G CA 0.642 45.776 45.100 0.057 0.000 0.665 290 G HN 0.860 nan 8.290 nan 0.000 0.528 291 T N -2.796 111.838 114.554 0.133 0.000 2.949 291 T HA 0.706 5.056 4.350 -0.000 0.000 0.287 291 T C -0.108 174.731 174.700 0.233 0.000 1.034 291 T CA -0.302 61.927 62.100 0.215 0.000 1.018 291 T CB 2.797 71.855 68.868 0.318 0.000 1.135 291 T HN 0.736 nan 8.240 nan 0.000 0.532 292 c N 1.613 120.390 118.600 0.295 0.000 2.535 292 c HA 0.585 5.155 4.570 -0.000 0.000 0.319 292 c C 0.116 174.312 174.090 0.176 0.000 1.171 292 c CA -1.045 55.414 56.329 0.216 0.000 1.394 292 c CB 0.646 43.263 42.510 0.178 0.000 1.990 292 c HN 0.912 nan 8.230 nan 0.000 0.466 293 L N 2.071 123.325 121.223 0.052 0.000 2.417 293 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 293 L C 0.134 177.114 176.870 0.185 0.000 1.158 293 L CA -0.029 54.747 54.840 -0.108 0.000 0.819 293 L CB 0.452 42.414 42.059 -0.161 0.000 1.112 293 L HN 0.686 nan 8.230 nan 0.000 0.458 294 W N 1.855 123.161 121.300 0.010 0.000 2.150 294 W HA 0.235 4.895 4.660 -0.000 0.000 0.341 294 W C 1.171 177.734 176.519 0.073 0.000 1.276 294 W CA -0.579 56.817 57.345 0.085 0.000 1.238 294 W CB 0.911 30.423 29.460 0.088 0.000 1.128 294 W HN 0.547 nan 8.180 nan 0.000 0.581 295 G N 3.826 112.518 108.800 -0.179 0.000 2.920 295 G HA2 0.084 4.044 3.960 -0.000 0.000 0.208 295 G HA3 0.084 4.044 3.960 -0.000 0.000 0.208 295 G C 0.040 174.701 174.900 -0.398 0.000 1.159 295 G CA -0.117 44.848 45.100 -0.225 0.000 0.784 295 G HN 0.328 nan 8.290 nan 0.000 0.535 296 I N 0.407 120.449 120.570 -0.879 0.000 2.474 296 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 296 I C -0.819 175.090 176.117 -0.347 0.000 1.005 296 I CA -0.762 60.062 61.300 -0.793 0.000 1.113 296 I CB 2.134 39.372 38.000 -1.270 0.000 1.289 296 I HN -0.072 nan 8.210 nan 0.000 0.436 297 Q N 6.373 125.988 119.800 -0.308 0.000 2.423 297 Q HA 0.512 4.852 4.340 -0.000 0.000 0.278 297 Q C -2.646 173.442 176.000 0.146 0.000 1.097 297 Q CA -1.908 53.861 55.803 -0.055 0.000 0.809 297 Q CB 2.529 31.019 28.738 -0.414 0.000 1.391 297 Q HN 0.268 nan 8.270 nan 0.000 0.428 298 P HA 0.271 nan 4.420 nan 0.000 0.278 298 P C -0.641 176.852 177.300 0.323 0.000 1.238 298 P CA -0.086 63.207 63.100 0.322 0.000 0.794 298 P CB 1.467 33.313 31.700 0.243 0.000 0.955 299 S N 0.808 116.691 115.700 0.304 0.000 2.587 299 S HA 0.249 4.719 4.470 -0.000 0.000 0.269 299 S C 0.232 174.949 174.600 0.196 0.000 1.154 299 S CA -0.553 57.798 58.200 0.252 0.000 0.824 299 S CB 0.791 64.165 63.200 0.290 0.000 1.118 299 S HN 0.232 nan 8.310 nan 0.000 0.462 300 D N 1.187 121.670 120.400 0.137 0.000 2.224 300 D HA 0.101 4.741 4.640 -0.000 0.000 0.205 300 D C -0.165 176.209 176.300 0.123 0.000 0.965 300 D CA 1.191 55.261 54.000 0.118 0.000 0.852 300 D CB -0.001 40.847 40.800 0.080 0.000 0.947 300 D HN 0.506 nan 8.370 nan 0.000 0.494 301 D N 0.096 120.560 120.400 0.108 0.000 2.163 301 D HA 0.212 4.852 4.640 -0.000 0.000 0.248 301 D C -0.252 176.115 176.300 0.112 0.000 1.035 301 D CA -0.042 54.010 54.000 0.086 0.000 0.872 301 D CB 1.774 42.589 40.800 0.024 0.000 1.183 301 D HN -0.220 nan 8.370 nan 0.000 0.445 302 T N 2.142 116.764 114.554 0.113 0.000 2.743 302 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 302 T C 0.300 174.980 174.700 -0.034 0.000 0.972 302 T CA -0.366 61.770 62.100 0.060 0.000 0.967 302 T CB 0.365 69.360 68.868 0.211 0.000 0.926 302 T HN 0.184 nan 8.240 nan 0.000 0.459 303 I N 3.872 124.370 120.570 -0.121 0.000 2.534 303 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 303 I C -0.694 175.310 176.117 -0.188 0.000 1.077 303 I CA -0.856 60.390 61.300 -0.090 0.000 1.051 303 I CB 2.131 40.120 38.000 -0.019 0.000 1.234 303 I HN 0.350 nan 8.210 nan 0.000 0.425 304 L N 5.982 127.075 121.223 -0.217 0.000 2.259 304 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 304 L C 0.806 177.643 176.870 -0.055 0.000 1.051 304 L CA -0.193 54.476 54.840 -0.284 0.000 0.824 304 L CB 0.915 42.566 42.059 -0.679 0.000 1.206 304 L HN 0.753 nan 8.230 nan 0.000 0.429 305 G N 1.158 109.966 108.800 0.014 0.000 2.695 305 G HA2 0.116 4.076 3.960 -0.000 0.000 0.213 305 G HA3 0.116 4.076 3.960 -0.000 0.000 0.213 305 G C 0.321 175.270 174.900 0.082 0.000 1.406 305 G CA -0.220 44.916 45.100 0.061 0.000 1.049 305 G HN 0.516 nan 8.290 nan 0.000 0.573 306 D N 0.509 120.948 120.400 0.064 0.000 2.182 306 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 306 D C 2.243 178.567 176.300 0.039 0.000 0.986 306 D CA 1.360 55.393 54.000 0.055 0.000 0.847 306 D CB -0.067 40.831 40.800 0.163 0.000 0.942 306 D HN 0.469 nan 8.370 nan 0.000 0.467 307 N N 0.248 118.966 118.700 0.031 0.000 2.512 307 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 307 N C 1.538 177.071 175.510 0.038 0.000 1.073 307 N CA 0.369 53.409 53.050 -0.016 0.000 0.911 307 N CB -0.649 37.749 38.487 -0.148 0.000 0.964 307 N HN 0.283 nan 8.380 nan 0.000 0.447 308 F N 1.059 120.958 119.950 -0.085 0.000 2.243 308 F HA 0.311 4.838 4.527 -0.000 0.000 0.287 308 F C 1.983 177.764 175.800 -0.032 0.000 1.067 308 F CA 0.213 58.151 58.000 -0.104 0.000 1.304 308 F CB -0.207 38.615 39.000 -0.297 0.000 1.087 308 F HN -0.092 nan 8.300 nan 0.000 0.513 309 L N 0.543 121.742 121.223 -0.040 0.000 2.191 309 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 309 L C 2.434 179.120 176.870 -0.307 0.000 1.103 309 L CA 1.078 55.813 54.840 -0.176 0.000 0.769 309 L CB -0.723 41.323 42.059 -0.021 0.000 0.908 309 L HN 0.100 nan 8.230 nan 0.000 0.438 310 R N -0.680 119.633 120.500 -0.312 0.000 2.200 310 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 310 R C 1.372 177.311 176.300 -0.602 0.000 1.127 310 R CA 0.866 56.694 56.100 -0.454 0.000 0.989 310 R CB -0.247 29.764 30.300 -0.482 0.000 0.869 310 R HN 0.541 nan 8.270 nan 0.000 0.459 311 H N -1.728 117.216 119.070 -0.209 0.000 2.549 311 H HA 0.356 4.912 4.556 -0.000 0.000 0.279 311 H C 0.011 175.177 175.328 -0.270 0.000 1.018 311 H CA 0.188 56.114 56.048 -0.202 0.000 1.175 311 H CB 0.662 30.323 29.762 -0.169 0.000 1.485 311 H HN 0.106 nan 8.280 nan 0.000 0.543 312 A N 0.498 123.158 122.820 -0.266 0.000 2.413 312 A HA 0.459 4.779 4.320 -0.000 0.000 0.307 312 A C -1.763 175.788 177.584 -0.056 0.000 1.087 312 A CA -0.665 51.263 52.037 -0.182 0.000 0.750 312 A CB 1.774 20.596 19.000 -0.298 0.000 1.296 312 A HN 0.214 nan 8.150 nan 0.000 0.423 313 Y N 1.000 121.261 120.300 -0.064 0.000 2.330 313 Y HA 0.639 5.189 4.550 -0.000 0.000 0.336 313 Y C -1.146 174.687 175.900 -0.113 0.000 1.036 313 Y CA -0.473 57.626 58.100 -0.002 0.000 1.125 313 Y CB 1.222 39.739 38.460 0.094 0.000 1.194 313 Y HN 0.518 nan 8.280 nan 0.000 0.469 314 L N 6.836 127.830 121.223 -0.382 0.000 2.409 314 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 314 L C -1.440 175.286 176.870 -0.241 0.000 0.980 314 L CA -0.701 53.959 54.840 -0.299 0.000 0.826 314 L CB 1.789 43.627 42.059 -0.367 0.000 1.268 314 L HN 0.535 nan 8.230 nan 0.000 0.407 315 L N 3.952 125.065 121.223 -0.183 0.000 2.283 315 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 315 L C -1.172 175.576 176.870 -0.204 0.000 1.033 315 L CA -0.086 54.695 54.840 -0.099 0.000 0.848 315 L CB 0.028 42.068 42.059 -0.031 0.000 1.226 315 L HN 0.324 nan 8.230 nan 0.000 0.429 316 Y N 3.851 123.952 120.300 -0.332 0.000 2.336 316 Y HA 0.379 4.929 4.550 -0.000 0.000 0.335 316 Y C 0.681 176.294 175.900 -0.479 0.000 1.046 316 Y CA -0.096 57.731 58.100 -0.455 0.000 1.198 316 Y CB 0.655 38.659 38.460 -0.759 0.000 1.182 316 Y HN 0.593 nan 8.280 nan 0.000 0.502 317 N N 4.352 122.948 118.700 -0.173 0.000 2.524 317 N HA 0.218 4.958 4.740 -0.000 0.000 0.261 317 N C -0.201 175.263 175.510 -0.076 0.000 0.998 317 N CA -0.181 52.791 53.050 -0.130 0.000 0.915 317 N CB 0.827 39.271 38.487 -0.072 0.000 1.187 317 N HN 0.774 nan 8.380 nan 0.000 0.507 318 L N 1.442 122.611 121.223 -0.090 0.000 2.418 318 L HA 0.088 4.428 4.340 -0.000 0.000 0.218 318 L C 0.924 177.898 176.870 0.174 0.000 1.125 318 L CA 0.456 55.292 54.840 -0.006 0.000 0.835 318 L CB 0.171 42.170 42.059 -0.100 0.000 0.953 318 L HN 0.388 nan 8.230 nan 0.000 0.454 319 D N 0.375 120.824 120.400 0.081 0.000 2.162 319 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 319 D C 2.086 178.422 176.300 0.061 0.000 0.964 319 D CA 1.259 55.303 54.000 0.073 0.000 0.847 319 D CB 0.269 41.096 40.800 0.044 0.000 0.988 319 D HN 0.225 nan 8.370 nan 0.000 0.480 320 A N 0.367 123.212 122.820 0.042 0.000 2.178 320 A HA 0.005 4.325 4.320 -0.000 0.000 0.211 320 A C 0.327 177.936 177.584 0.043 0.000 1.157 320 A CA 0.035 52.089 52.037 0.029 0.000 0.780 320 A CB -0.130 18.874 19.000 0.007 0.000 0.828 320 A HN 0.120 nan 8.150 nan 0.000 0.476 321 N N 0.725 119.477 118.700 0.087 0.000 2.738 321 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 321 N C -0.095 175.451 175.510 0.061 0.000 1.047 321 N CA 1.498 54.627 53.050 0.132 0.000 0.707 321 N CB -1.990 36.564 38.487 0.111 0.000 0.937 321 N HN 0.827 nan 8.380 nan 0.000 0.545 322 T N -2.519 112.041 114.554 0.009 0.000 2.906 322 T HA 0.821 5.171 4.350 -0.000 0.000 0.295 322 T C 0.013 174.644 174.700 -0.115 0.000 1.061 322 T CA -0.844 61.230 62.100 -0.044 0.000 1.000 322 T CB 2.503 71.342 68.868 -0.049 0.000 1.103 322 T HN 0.148 nan 8.240 nan 0.000 0.486 323 I N 1.847 122.308 120.570 -0.181 0.000 2.447 323 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 323 I C -0.254 175.692 176.117 -0.285 0.000 1.023 323 I CA -0.801 60.302 61.300 -0.328 0.000 1.083 323 I CB 2.221 39.919 38.000 -0.504 0.000 1.245 323 I HN 0.621 nan 8.210 nan 0.000 0.434 324 S N 7.335 122.879 115.700 -0.260 0.000 2.462 324 S HA 0.734 5.204 4.470 -0.000 0.000 0.294 324 S C -0.334 174.120 174.600 -0.243 0.000 1.144 324 S CA -0.563 57.511 58.200 -0.210 0.000 1.088 324 S CB 1.195 64.299 63.200 -0.160 0.000 1.009 324 S HN 0.562 nan 8.310 nan 0.000 0.484 325 I N -0.195 120.237 120.570 -0.230 0.000 2.769 325 I HA 1.014 5.184 4.170 -0.000 0.000 0.298 325 I C -0.815 175.196 176.117 -0.177 0.000 1.128 325 I CA -1.145 60.027 61.300 -0.214 0.000 1.031 325 I CB 1.990 39.848 38.000 -0.237 0.000 1.235 325 I HN 0.639 nan 8.210 nan 0.000 0.423 326 A N 3.344 126.077 122.820 -0.145 0.000 2.587 326 A HA 0.611 4.931 4.320 -0.000 0.000 0.293 326 A C -1.097 176.501 177.584 0.024 0.000 1.087 326 A CA -0.653 51.337 52.037 -0.078 0.000 0.692 326 A CB 1.716 20.595 19.000 -0.201 0.000 1.291 326 A HN 0.763 nan 8.150 nan 0.000 0.407 327 Q N 0.617 120.452 119.800 0.057 0.000 2.263 327 Q HA 0.303 4.643 4.340 -0.000 0.000 0.289 327 Q C -0.080 175.951 176.000 0.051 0.000 1.061 327 Q CA 0.558 56.389 55.803 0.047 0.000 0.927 327 Q CB 0.589 29.359 28.738 0.053 0.000 1.154 327 Q HN 1.041 nan 8.270 nan 0.000 0.378 328 V N 4.920 124.824 119.914 -0.016 0.000 2.872 328 V HA 0.085 4.205 4.120 -0.000 0.000 0.307 328 V C -0.239 175.747 176.094 -0.181 0.000 1.072 328 V CA 0.299 62.574 62.300 -0.043 0.000 1.148 328 V CB 0.839 32.548 31.823 -0.189 0.000 0.954 328 V HN 0.847 nan 8.190 nan 0.000 0.490 329 K N 5.669 126.009 120.400 -0.099 0.000 2.425 329 K HA 0.342 4.662 4.320 -0.000 0.000 0.259 329 K C -1.701 174.892 176.600 -0.012 0.000 0.978 329 K CA -0.637 55.575 56.287 -0.125 0.000 0.883 329 K CB 0.831 33.279 32.500 -0.085 0.000 1.110 329 K HN 0.675 nan 8.250 nan 0.000 0.436 330 Y N 2.309 122.708 120.300 0.165 0.000 2.531 330 Y HA 0.221 4.771 4.550 -0.000 0.000 0.347 330 Y C 0.754 176.735 175.900 0.135 0.000 1.024 330 Y CA -0.018 58.213 58.100 0.218 0.000 1.306 330 Y CB 1.199 39.740 38.460 0.136 0.000 1.149 330 Y HN 0.470 nan 8.280 nan 0.000 0.527 331 T N 0.243 114.965 114.554 0.280 0.000 2.942 331 T HA 0.246 4.596 4.350 -0.000 0.000 0.327 331 T C 0.683 175.429 174.700 0.075 0.000 1.360 331 T CA -0.222 61.950 62.100 0.120 0.000 1.055 331 T CB 0.939 69.820 68.868 0.022 0.000 1.261 331 T HN 0.605 nan 8.240 nan 0.000 0.485 332 T N 0.127 114.713 114.554 0.054 0.000 3.113 332 T HA 0.185 4.535 4.350 -0.000 0.000 0.256 332 T C 0.388 175.076 174.700 -0.019 0.000 1.131 332 T CA -0.002 62.115 62.100 0.028 0.000 1.074 332 T CB -0.286 68.603 68.868 0.035 0.000 0.944 332 T HN 0.546 nan 8.240 nan 0.000 0.516 333 D N 2.311 122.690 120.400 -0.035 0.000 2.419 333 D HA 0.358 4.998 4.640 -0.000 0.000 0.236 333 D C -0.228 176.012 176.300 -0.099 0.000 1.165 333 D CA 0.530 54.492 54.000 -0.062 0.000 0.882 333 D CB 0.942 41.698 40.800 -0.073 0.000 1.201 333 D HN 0.309 nan 8.370 nan 0.000 0.443 334 S N 0.006 115.650 115.700 -0.093 0.000 2.572 334 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 334 S C -1.181 173.361 174.600 -0.097 0.000 1.150 334 S CA -0.709 57.427 58.200 -0.106 0.000 0.944 334 S CB 1.052 64.210 63.200 -0.071 0.000 1.071 334 S HN 0.221 nan 8.310 nan 0.000 0.479 335 S N 5.344 120.973 115.700 -0.117 0.000 2.293 335 S HA 0.435 4.905 4.470 -0.000 0.000 0.154 335 S C -0.805 173.748 174.600 -0.079 0.000 1.602 335 S CA -0.547 57.596 58.200 -0.096 0.000 1.260 335 S CB -0.409 62.721 63.200 -0.117 0.000 1.270 335 S HN 0.672 nan 8.310 nan 0.000 0.416 336 I N 3.935 124.477 120.570 -0.047 0.000 2.416 336 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 336 I C 0.588 176.702 176.117 -0.005 0.000 1.051 336 I CA -0.052 61.237 61.300 -0.018 0.000 1.375 336 I CB 1.447 39.448 38.000 0.002 0.000 1.407 336 I HN 0.595 nan 8.210 nan 0.000 0.516 337 S N 4.947 120.651 115.700 0.007 0.000 2.532 337 S HA 0.814 5.284 4.470 -0.000 0.000 0.301 337 S C -0.194 174.423 174.600 0.029 0.000 1.083 337 S CA -1.012 57.196 58.200 0.014 0.000 1.025 337 S CB 1.874 65.079 63.200 0.009 0.000 1.056 337 S HN 0.708 nan 8.310 nan 0.000 0.494 338 A N 1.846 124.683 122.820 0.028 0.000 2.445 338 A HA 0.624 4.944 4.320 -0.000 0.000 0.242 338 A C 0.092 177.698 177.584 0.036 0.000 1.075 338 A CA -0.447 51.612 52.037 0.037 0.000 0.777 338 A CB -0.053 18.966 19.000 0.033 0.000 1.013 338 A HN 0.864 nan 8.150 nan 0.000 0.493 339 V N 0.000 119.940 119.914 0.043 0.000 2.409 339 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 339 V CA 0.000 62.321 62.300 0.035 0.000 1.235 339 V CB 0.000 31.843 31.823 0.034 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556