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_F 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 0.000 176.334 176.300 0.056 0.000 2.045 1 D CA 0.000 54.023 54.000 0.039 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 S N -0.488 115.249 115.700 0.062 0.000 2.599 2 S HA 0.888 5.358 4.470 -0.000 0.000 0.287 2 S C -0.917 173.741 174.600 0.096 0.000 1.105 2 S CA -0.845 57.408 58.200 0.089 0.000 0.899 2 S CB 1.276 64.524 63.200 0.081 0.000 1.100 2 S HN 0.399 nan 8.310 nan 0.000 0.482 3 I N 1.865 122.524 120.570 0.148 0.000 2.439 3 I HA 0.329 4.499 4.170 -0.000 0.000 0.283 3 I C -0.290 175.933 176.117 0.176 0.000 1.023 3 I CA -0.470 60.921 61.300 0.153 0.000 1.100 3 I CB 1.939 40.036 38.000 0.162 0.000 1.238 3 I HN 0.547 nan 8.210 nan 0.000 0.445 4 S N 6.252 122.015 115.700 0.106 0.000 2.545 4 S HA 0.624 5.094 4.470 -0.000 0.000 0.275 4 S C -0.554 174.097 174.600 0.084 0.000 1.299 4 S CA -0.359 57.888 58.200 0.078 0.000 1.048 4 S CB 1.306 64.538 63.200 0.053 0.000 0.938 4 S HN 0.412 nan 8.310 nan 0.000 0.496 5 L N 2.859 124.121 121.223 0.064 0.000 2.438 5 L HA 0.511 4.851 4.340 -0.000 0.000 0.270 5 L C -0.168 176.718 176.870 0.027 0.000 0.972 5 L CA -0.169 54.707 54.840 0.060 0.000 0.831 5 L CB 2.001 44.132 42.059 0.120 0.000 1.273 5 L HN 0.592 nan 8.230 nan 0.000 0.405 6 S N 5.002 120.720 115.700 0.030 0.000 2.531 6 S HA 0.513 4.983 4.470 -0.000 0.000 0.279 6 S C -0.356 174.258 174.600 0.024 0.000 1.305 6 S CA -0.335 57.884 58.200 0.032 0.000 1.058 6 S CB -0.074 63.144 63.200 0.030 0.000 0.899 6 S HN 0.575 nan 8.310 nan 0.000 0.493 7 L N 6.158 127.406 121.223 0.041 0.000 2.272 7 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 7 L C -0.302 176.630 176.870 0.104 0.000 1.032 7 L CA -0.546 54.340 54.840 0.077 0.000 0.810 7 L CB 1.098 43.210 42.059 0.089 0.000 1.205 7 L HN 0.593 nan 8.230 nan 0.000 0.422 8 I N 3.187 123.786 120.570 0.048 0.000 2.352 8 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 8 I C 0.499 176.535 176.117 -0.134 0.000 1.036 8 I CA -0.270 61.015 61.300 -0.025 0.000 1.336 8 I CB 0.670 38.640 38.000 -0.049 0.000 1.407 8 I HN 0.538 nan 8.210 nan 0.000 0.497 9 N N 6.770 125.347 118.700 -0.206 0.000 2.421 9 N HA 0.004 4.744 4.740 -0.000 0.000 0.260 9 N C 0.545 175.814 175.510 -0.402 0.000 1.173 9 N CA 0.275 52.995 53.050 -0.551 0.000 0.960 9 N CB 0.420 38.708 38.487 -0.332 0.000 1.273 9 N HN 0.526 nan 8.380 nan 0.000 0.497 10 E N 1.880 121.824 120.200 -0.428 0.000 2.479 10 E HA 0.149 4.498 4.350 -0.000 0.000 0.193 10 E C 0.977 177.456 176.600 -0.203 0.000 1.049 10 E CA 0.251 56.507 56.400 -0.240 0.000 0.870 10 E CB 0.372 29.966 29.700 -0.177 0.000 0.944 10 E HN 0.807 nan 8.360 nan 0.000 0.492 11 G N 2.178 110.820 108.800 -0.262 0.000 2.601 11 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.233 11 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.233 11 G C -1.567 173.274 174.900 -0.098 0.000 1.896 11 G CA 0.007 45.018 45.100 -0.147 0.000 1.514 11 G HN 0.193 nan 8.290 nan 0.000 0.512 12 P HA 0.312 nan 4.420 nan 0.000 0.245 12 P C 0.483 177.775 177.300 -0.014 0.000 1.206 12 P CA 1.978 65.093 63.100 0.024 0.000 0.781 12 P CB 0.791 32.516 31.700 0.041 0.000 0.994 13 S N -1.538 114.102 115.700 -0.100 0.000 2.643 13 S HA 0.561 5.030 4.470 -0.000 0.000 0.270 13 S C -2.096 172.381 174.600 -0.205 0.000 1.166 13 S CA -0.629 57.544 58.200 -0.044 0.000 0.815 13 S CB 0.627 63.805 63.200 -0.037 0.000 1.139 13 S HN -0.121 nan 8.310 nan 0.000 0.472 14 Y N 0.724 120.974 120.300 -0.083 0.000 2.350 14 Y HA 0.733 5.283 4.550 -0.000 0.000 0.338 14 Y C 0.389 176.227 175.900 -0.103 0.000 0.961 14 Y CA -0.468 57.576 58.100 -0.092 0.000 1.100 14 Y CB 2.056 40.453 38.460 -0.105 0.000 1.179 14 Y HN 0.863 nan 8.280 nan 0.000 0.454 15 A N 1.819 124.643 122.820 0.007 0.000 2.384 15 A HA 0.928 5.248 4.320 -0.000 0.000 0.312 15 A C -0.891 176.676 177.584 -0.028 0.000 1.113 15 A CA -0.663 51.352 52.037 -0.036 0.000 0.779 15 A CB 1.501 20.462 19.000 -0.065 0.000 1.307 15 A HN 0.578 nan 8.150 nan 0.000 0.436 16 S N -0.094 115.576 115.700 -0.051 0.000 2.569 16 S HA 0.450 4.920 4.470 -0.000 0.000 0.280 16 S C -0.956 173.616 174.600 -0.046 0.000 1.111 16 S CA -0.757 57.419 58.200 -0.041 0.000 0.887 16 S CB 1.613 64.787 63.200 -0.043 0.000 1.095 16 S HN 0.597 nan 8.310 nan 0.000 0.476 17 K N 1.304 121.687 120.400 -0.028 0.000 2.339 17 K HA 0.555 4.875 4.320 -0.000 0.000 0.286 17 K C -0.959 175.625 176.600 -0.027 0.000 1.050 17 K CA -0.309 55.966 56.287 -0.019 0.000 0.956 17 K CB 1.162 33.659 32.500 -0.006 0.000 0.990 17 K HN 0.272 nan 8.250 nan 0.000 0.475 18 V N 2.187 122.089 119.914 -0.019 0.000 2.808 18 V HA 0.307 4.427 4.120 -0.000 0.000 0.308 18 V C -1.163 174.957 176.094 0.042 0.000 1.099 18 V CA -0.482 61.806 62.300 -0.020 0.000 0.920 18 V CB 2.340 34.098 31.823 -0.109 0.000 1.014 18 V HN 0.809 nan 8.190 nan 0.000 0.425 19 S N 4.501 120.224 115.700 0.039 0.000 2.565 19 S HA 0.840 5.310 4.470 -0.000 0.000 0.290 19 S C -0.707 173.927 174.600 0.057 0.000 1.150 19 S CA -0.554 57.679 58.200 0.056 0.000 1.058 19 S CB 1.760 64.988 63.200 0.047 0.000 1.032 19 S HN 0.713 nan 8.310 nan 0.000 0.510 20 V N 1.367 121.306 119.914 0.042 0.000 2.709 20 V HA 0.925 5.045 4.120 -0.000 0.000 0.308 20 V C 0.409 176.580 176.094 0.129 0.000 1.062 20 V CA -0.036 62.228 62.300 -0.060 0.000 0.901 20 V CB 1.006 32.537 31.823 -0.487 0.000 1.003 20 V HN 1.290 nan 8.190 nan 0.000 0.425 21 G N 3.216 112.103 108.800 0.145 0.000 2.661 21 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.685 21 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.685 21 G C 0.621 175.620 174.900 0.165 0.000 1.298 21 G CA 0.209 45.477 45.100 0.280 0.000 0.855 21 G HN 1.542 nan 8.290 nan 0.000 0.560 22 S N -0.375 115.413 115.700 0.146 0.000 2.423 22 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 22 S C 1.616 176.260 174.600 0.073 0.000 1.014 22 S CA 1.832 60.086 58.200 0.090 0.000 0.965 22 S CB -0.226 63.019 63.200 0.075 0.000 0.785 22 S HN 1.623 nan 8.310 nan 0.000 0.495 23 N N 1.072 119.822 118.700 0.083 0.000 2.268 23 N HA 0.091 4.831 4.740 -0.000 0.000 0.204 23 N C -0.556 174.998 175.510 0.073 0.000 1.124 23 N CA -0.134 52.952 53.050 0.060 0.000 0.838 23 N CB -0.577 37.933 38.487 0.037 0.000 0.994 23 N HN 0.420 nan 8.380 nan 0.000 0.489 24 K N 0.909 121.366 120.400 0.095 0.000 3.689 24 K HA -0.212 4.108 4.320 -0.000 0.000 0.276 24 K C -0.902 175.753 176.600 0.092 0.000 0.932 24 K CA 0.499 56.837 56.287 0.086 0.000 0.758 24 K CB -1.430 31.103 32.500 0.055 0.000 1.500 24 K HN 0.574 nan 8.250 nan 0.000 0.448 25 Q N 1.512 121.399 119.800 0.145 0.000 2.296 25 Q HA 0.036 4.376 4.340 -0.000 0.000 0.263 25 Q C 0.189 176.263 176.000 0.124 0.000 1.026 25 Q CA 0.034 55.927 55.803 0.149 0.000 0.912 25 Q CB 0.950 29.841 28.738 0.254 0.000 1.198 25 Q HN 0.253 nan 8.270 nan 0.000 0.407 26 Q N 2.996 122.844 119.800 0.080 0.000 2.296 26 Q HA 0.006 4.346 4.340 -0.000 0.000 0.262 26 Q C -0.826 175.210 176.000 0.060 0.000 0.981 26 Q CA 0.006 55.844 55.803 0.059 0.000 0.905 26 Q CB 0.645 29.405 28.738 0.037 0.000 1.186 26 Q HN 0.438 nan 8.270 nan 0.000 0.399 27 Q N 2.630 122.464 119.800 0.056 0.000 2.342 27 Q HA 0.384 4.724 4.340 -0.000 0.000 0.267 27 Q C -1.050 174.960 176.000 0.016 0.000 1.038 27 Q CA -0.490 55.340 55.803 0.046 0.000 0.832 27 Q CB 2.211 30.989 28.738 0.067 0.000 1.323 27 Q HN 0.555 nan 8.270 nan 0.000 0.448 28 T N 1.835 116.386 114.554 -0.005 0.000 2.770 28 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 28 T C 0.072 174.736 174.700 -0.060 0.000 0.997 28 T CA -0.527 61.555 62.100 -0.030 0.000 0.949 28 T CB 0.499 69.351 68.868 -0.028 0.000 0.941 28 T HN 0.436 nan 8.240 nan 0.000 0.457 29 V N 1.517 121.382 119.914 -0.082 0.000 2.876 29 V HA 0.680 4.800 4.120 -0.000 0.000 0.312 29 V C -0.232 175.774 176.094 -0.146 0.000 1.085 29 V CA -1.438 60.781 62.300 -0.135 0.000 0.945 29 V CB 1.498 33.252 31.823 -0.116 0.000 1.017 29 V HN 0.780 nan 8.190 nan 0.000 0.428 30 I N 4.029 124.494 120.570 -0.174 0.000 2.556 30 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 30 I C -0.073 175.956 176.117 -0.148 0.000 1.114 30 I CA -0.047 61.170 61.300 -0.138 0.000 1.418 30 I CB 0.721 38.633 38.000 -0.146 0.000 1.394 30 I HN 0.434 nan 8.210 nan 0.000 0.552 31 I N 5.817 126.317 120.570 -0.117 0.000 2.322 31 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 31 I C -0.186 175.836 176.117 -0.157 0.000 1.060 31 I CA 0.189 61.394 61.300 -0.158 0.000 1.309 31 I CB 0.470 38.369 38.000 -0.167 0.000 1.415 31 I HN 0.508 nan 8.210 nan 0.000 0.492 32 D N 4.342 124.644 120.400 -0.163 0.000 2.440 32 D HA 0.183 4.823 4.640 -0.000 0.000 0.252 32 D C 1.122 177.345 176.300 -0.128 0.000 1.180 32 D CA -0.339 53.591 54.000 -0.117 0.000 0.894 32 D CB 1.288 42.050 40.800 -0.063 0.000 1.111 32 D HN 0.603 nan 8.370 nan 0.000 0.544 33 T N -0.206 114.247 114.554 -0.169 0.000 3.072 33 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 33 T C 1.711 176.389 174.700 -0.038 0.000 1.127 33 T CA 0.614 62.607 62.100 -0.179 0.000 1.107 33 T CB 0.093 68.767 68.868 -0.324 0.000 0.910 33 T HN 0.305 nan 8.240 nan 0.000 0.513 34 G N 1.014 109.821 108.800 0.011 0.000 2.880 34 G HA2 0.346 4.306 3.960 -0.000 0.000 0.209 34 G HA3 0.346 4.306 3.960 -0.000 0.000 0.209 34 G C 0.530 175.515 174.900 0.142 0.000 1.157 34 G CA 0.269 45.414 45.100 0.075 0.000 0.779 34 G HN 0.796 nan 8.290 nan 0.000 0.539 35 S N -2.187 113.608 115.700 0.158 0.000 2.685 35 S HA 0.673 5.143 4.470 -0.000 0.000 0.282 35 S C 0.039 174.764 174.600 0.209 0.000 1.159 35 S CA -0.199 58.152 58.200 0.253 0.000 0.833 35 S CB 1.945 65.412 63.200 0.445 0.000 1.151 35 S HN -0.104 nan 8.310 nan 0.000 0.485 36 S N -0.035 115.824 115.700 0.266 0.000 2.787 36 S HA 0.335 4.805 4.470 -0.000 0.000 0.255 36 S C -1.004 173.775 174.600 0.298 0.000 1.051 36 S CA -0.409 57.921 58.200 0.216 0.000 1.124 36 S CB 0.061 63.365 63.200 0.173 0.000 1.104 36 S HN 0.715 nan 8.310 nan 0.000 0.623 37 D N 1.299 121.962 120.400 0.438 0.000 2.192 37 D HA 0.298 4.938 4.640 -0.000 0.000 0.246 37 D C -1.274 175.328 176.300 0.502 0.000 1.042 37 D CA -0.320 54.023 54.000 0.571 0.000 0.847 37 D CB 1.475 42.705 40.800 0.717 0.000 1.186 37 D HN 0.078 nan 8.370 nan 0.000 0.461 38 F N 4.795 124.882 119.950 0.228 0.000 2.391 38 F HA 0.331 4.858 4.527 -0.000 0.000 0.359 38 F C -0.744 175.072 175.800 0.027 0.000 1.122 38 F CA -1.488 56.544 58.000 0.054 0.000 1.120 38 F CB 0.313 39.319 39.000 0.010 0.000 1.142 38 F HN 0.332 nan 8.300 nan 0.000 0.483 39 W N 7.522 128.809 121.300 -0.021 0.000 2.864 39 W HA 0.739 5.399 4.660 -0.000 0.000 0.343 39 W C -1.837 174.523 176.519 -0.264 0.000 1.109 39 W CA -1.418 55.718 57.345 -0.349 0.000 1.192 39 W CB 0.696 29.959 29.460 -0.328 0.000 1.426 39 W HN 0.506 nan 8.180 nan 0.000 0.529 40 V N -0.138 119.774 119.914 -0.003 0.000 2.914 40 V HA 0.676 4.796 4.120 -0.000 0.000 0.314 40 V C -0.729 175.527 176.094 0.269 0.000 1.084 40 V CA -1.186 61.090 62.300 -0.040 0.000 0.963 40 V CB 1.124 32.786 31.823 -0.269 0.000 1.025 40 V HN 0.408 nan 8.190 nan 0.000 0.432 41 V N 3.210 123.260 119.914 0.227 0.000 2.405 41 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 41 V C 0.631 176.824 176.094 0.165 0.000 1.048 41 V CA 0.042 62.497 62.300 0.259 0.000 0.966 41 V CB 0.538 32.488 31.823 0.212 0.000 1.015 41 V HN 1.053 nan 8.190 nan 0.000 0.477 42 D N 3.780 124.257 120.400 0.129 0.000 2.443 42 D HA -0.041 4.599 4.640 -0.000 0.000 0.239 42 D C 1.452 177.766 176.300 0.023 0.000 1.136 42 D CA 0.592 54.627 54.000 0.059 0.000 0.879 42 D CB 1.357 42.165 40.800 0.013 0.000 1.195 42 D HN 0.686 nan 8.370 nan 0.000 0.443 43 S N 3.151 118.835 115.700 -0.027 0.000 2.419 43 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 43 S C 1.021 175.605 174.600 -0.027 0.000 1.019 43 S CA 0.760 58.941 58.200 -0.032 0.000 0.982 43 S CB 0.047 63.204 63.200 -0.072 0.000 0.789 43 S HN 0.496 nan 8.310 nan 0.000 0.490 44 N N 1.910 120.589 118.700 -0.035 0.000 2.251 44 N HA 0.432 5.172 4.740 -0.000 0.000 0.217 44 N C 0.171 175.673 175.510 -0.013 0.000 1.124 44 N CA 0.429 53.462 53.050 -0.028 0.000 0.843 44 N CB 0.542 39.004 38.487 -0.042 0.000 1.024 44 N HN 0.572 nan 8.380 nan 0.000 0.501 45 A N 0.740 123.562 122.820 0.003 0.000 2.466 45 A HA 0.098 4.418 4.320 -0.000 0.000 0.238 45 A C 0.467 178.057 177.584 0.010 0.000 1.074 45 A CA 0.099 52.144 52.037 0.013 0.000 0.774 45 A CB 0.402 19.428 19.000 0.043 0.000 1.015 45 A HN 0.121 nan 8.150 nan 0.000 0.498 46 Q N 0.888 120.691 119.800 0.004 0.000 2.368 46 Q HA 0.265 4.605 4.340 -0.000 0.000 0.256 46 Q C -0.587 175.419 176.000 0.011 0.000 0.980 46 Q CA -0.224 55.581 55.803 0.004 0.000 0.887 46 Q CB 1.097 29.832 28.738 -0.005 0.000 1.221 46 Q HN 0.729 nan 8.270 nan 0.000 0.458 47 c N 1.693 120.305 118.600 0.021 0.000 2.689 47 c HA 0.369 4.939 4.570 -0.000 0.000 0.409 47 c C 1.557 175.659 174.090 0.020 0.000 1.293 47 c CA -0.493 55.854 56.329 0.031 0.000 2.136 47 c CB -0.054 42.479 42.510 0.039 0.000 2.719 47 c HN 0.899 nan 8.230 nan 0.000 0.644 48 G N 1.027 109.841 108.800 0.024 0.000 2.630 48 G HA2 0.180 4.140 3.960 -0.000 0.000 0.236 48 G HA3 0.180 4.140 3.960 -0.000 0.000 0.236 48 G C -0.220 174.691 174.900 0.018 0.000 1.248 48 G CA -0.383 44.728 45.100 0.017 0.000 0.844 48 G HN 0.877 nan 8.290 nan 0.000 0.588 49 K N 0.279 120.688 120.400 0.013 0.000 2.453 49 K HA 0.287 4.607 4.320 -0.000 0.000 0.280 49 K C 1.417 178.027 176.600 0.018 0.000 1.045 49 K CA 1.185 57.480 56.287 0.013 0.000 1.059 49 K CB -0.164 32.342 32.500 0.010 0.000 0.901 49 K HN 1.134 nan 8.250 nan 0.000 0.475 50 G N 2.088 110.899 108.800 0.018 0.000 2.184 50 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 50 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 50 G C -0.152 174.763 174.900 0.025 0.000 0.975 50 G CA 0.210 45.322 45.100 0.020 0.000 0.642 50 G HN 0.493 nan 8.290 nan 0.000 0.536 51 V N 0.839 120.770 119.914 0.029 0.000 2.398 51 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 51 V C 0.028 176.144 176.094 0.037 0.000 1.026 51 V CA -0.505 61.817 62.300 0.037 0.000 0.868 51 V CB 1.849 33.701 31.823 0.049 0.000 0.982 51 V HN 0.211 nan 8.190 nan 0.000 0.443 52 D N 3.302 123.723 120.400 0.035 0.000 2.741 52 D HA 0.118 4.758 4.640 -0.000 0.000 0.233 52 D C 1.228 177.554 176.300 0.042 0.000 1.160 52 D CA -0.275 53.744 54.000 0.032 0.000 1.003 52 D CB 0.262 41.075 40.800 0.022 0.000 1.064 52 D HN 0.774 nan 8.370 nan 0.000 0.503 53 c N 0.662 119.296 118.600 0.058 0.000 2.500 53 c HA 0.211 4.781 4.570 -0.000 0.000 0.273 53 c C 1.616 175.753 174.090 0.079 0.000 1.428 53 c CA -0.226 56.154 56.329 0.086 0.000 1.766 53 c CB -0.493 42.089 42.510 0.120 0.000 1.817 53 c HN 0.277 nan 8.230 nan 0.000 0.543 54 K N 1.910 122.343 120.400 0.055 0.000 2.374 54 K HA 0.059 4.379 4.320 -0.000 0.000 0.196 54 K C 1.922 178.540 176.600 0.030 0.000 1.023 54 K CA 0.841 57.156 56.287 0.046 0.000 1.103 54 K CB 0.135 32.657 32.500 0.036 0.000 0.848 54 K HN 0.708 nan 8.250 nan 0.000 0.528 55 S N -0.337 115.378 115.700 0.025 0.000 2.607 55 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 55 S C 1.220 175.824 174.600 0.007 0.000 0.969 55 S CA 0.273 58.481 58.200 0.013 0.000 0.927 55 S CB 0.144 63.349 63.200 0.010 0.000 0.772 55 S HN -0.057 nan 8.310 nan 0.000 0.533 56 S N 1.188 116.893 115.700 0.008 0.000 2.588 56 S HA 0.636 5.106 4.470 -0.000 0.000 0.245 56 S C 0.492 175.096 174.600 0.006 0.000 1.021 56 S CA -0.062 58.136 58.200 -0.002 0.000 1.006 56 S CB 0.216 63.405 63.200 -0.018 0.000 0.830 56 S HN 1.091 nan 8.310 nan 0.000 0.468 57 G N 1.474 110.285 108.800 0.019 0.000 2.650 57 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 57 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 57 G C -0.483 174.446 174.900 0.048 0.000 1.205 57 G CA -0.562 44.557 45.100 0.031 0.000 0.781 57 G HN 0.569 nan 8.290 nan 0.000 0.648 58 T N -1.619 112.971 114.554 0.061 0.000 2.883 58 T HA 0.780 5.130 4.350 -0.000 0.000 0.296 58 T C -1.021 173.760 174.700 0.136 0.000 1.117 58 T CA -0.745 61.405 62.100 0.084 0.000 1.006 58 T CB 2.413 71.308 68.868 0.046 0.000 1.191 58 T HN 1.787 nan 8.240 nan 0.000 0.508 59 F N 1.117 121.039 119.950 -0.047 0.000 2.482 59 F HA 0.644 5.171 4.527 -0.000 0.000 0.331 59 F C -0.475 175.260 175.800 -0.109 0.000 1.115 59 F CA -0.705 57.247 58.000 -0.080 0.000 0.955 59 F CB 2.109 41.045 39.000 -0.105 0.000 1.136 59 F HN 0.700 nan 8.300 nan 0.000 0.452 60 T N 8.573 122.610 114.554 -0.863 0.000 2.963 60 T HA 0.241 4.591 4.350 -0.000 0.000 0.343 60 T C -2.069 171.955 174.700 -1.127 0.000 1.146 60 T CA -1.086 60.578 62.100 -0.727 0.000 1.016 60 T CB 1.213 69.847 68.868 -0.389 0.000 1.046 60 T HN 0.368 nan 8.240 nan 0.000 0.496 61 P HA -0.157 nan 4.420 nan 0.000 0.216 61 P C 1.837 178.816 177.300 -0.534 0.000 1.150 61 P CA 0.922 63.365 63.100 -1.096 0.000 0.837 61 P CB 0.099 31.144 31.700 -1.092 0.000 0.786 62 S N -0.863 114.613 115.700 -0.374 0.000 2.447 62 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 62 S C 1.853 176.363 174.600 -0.150 0.000 1.006 62 S CA 1.366 59.453 58.200 -0.190 0.000 0.957 62 S CB -1.401 61.711 63.200 -0.147 0.000 0.773 62 S HN 0.260 nan 8.310 nan 0.000 0.507 63 S N 0.290 115.865 115.700 -0.208 0.000 2.575 63 S HA 0.277 4.747 4.470 -0.000 0.000 0.215 63 S C 0.525 175.075 174.600 -0.084 0.000 0.966 63 S CA -0.103 58.017 58.200 -0.133 0.000 0.911 63 S CB -0.161 62.957 63.200 -0.138 0.000 0.780 63 S HN 0.389 nan 8.310 nan 0.000 0.514 64 S N 1.838 117.491 115.700 -0.079 0.000 2.422 64 S HA 0.406 4.876 4.470 -0.000 0.000 0.308 64 S C 1.141 175.796 174.600 0.092 0.000 1.097 64 S CA -0.162 58.070 58.200 0.054 0.000 1.099 64 S CB 1.052 64.366 63.200 0.191 0.000 0.976 64 S HN 0.496 nan 8.310 nan 0.000 0.471 65 S N 3.554 119.299 115.700 0.073 0.000 2.474 65 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 65 S C 1.449 176.101 174.600 0.087 0.000 0.997 65 S CA 1.066 59.306 58.200 0.066 0.000 0.949 65 S CB -0.466 62.759 63.200 0.043 0.000 0.766 65 S HN 0.832 nan 8.310 nan 0.000 0.517 66 S N -0.951 114.819 115.700 0.116 0.000 2.556 66 S HA 0.248 4.718 4.470 -0.000 0.000 0.216 66 S C 0.149 174.822 174.600 0.122 0.000 0.970 66 S CA -0.723 57.535 58.200 0.098 0.000 0.912 66 S CB -0.709 62.540 63.200 0.081 0.000 0.790 66 S HN 0.523 nan 8.310 nan 0.000 0.504 67 Y N 4.002 124.347 120.300 0.076 0.000 2.526 67 Y HA 0.297 4.847 4.550 -0.000 0.000 0.330 67 Y C -0.011 175.921 175.900 0.054 0.000 1.156 67 Y CA -0.091 58.066 58.100 0.096 0.000 1.419 67 Y CB 0.449 38.990 38.460 0.134 0.000 1.250 67 Y HN -0.019 nan 8.280 nan 0.000 0.540 68 K N 5.457 125.503 120.400 -0.589 0.000 2.358 68 K HA 0.182 4.502 4.320 -0.000 0.000 0.260 68 K C -1.203 175.061 176.600 -0.560 0.000 0.956 68 K CA -0.971 55.086 56.287 -0.384 0.000 0.834 68 K CB 1.501 33.862 32.500 -0.232 0.000 1.102 68 K HN 0.678 nan 8.250 nan 0.000 0.431 69 N N 3.277 121.855 118.700 -0.204 0.000 2.422 69 N HA 0.116 4.856 4.740 -0.000 0.000 0.264 69 N C 0.408 175.896 175.510 -0.037 0.000 1.063 69 N CA -0.228 52.794 53.050 -0.045 0.000 0.959 69 N CB 0.583 39.153 38.487 0.139 0.000 1.087 69 N HN 0.548 nan 8.380 nan 0.000 0.483 70 L N 2.777 123.991 121.223 -0.015 0.000 2.558 70 L HA 0.268 4.608 4.340 -0.000 0.000 0.225 70 L C 1.198 178.089 176.870 0.036 0.000 1.128 70 L CA 0.140 54.978 54.840 -0.004 0.000 0.868 70 L CB -0.546 41.504 42.059 -0.015 0.000 1.006 70 L HN 0.899 nan 8.230 nan 0.000 0.454 71 G N 1.241 110.081 108.800 0.068 0.000 2.338 71 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.296 71 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.296 71 G C 0.050 175.001 174.900 0.085 0.000 1.040 71 G CA 0.358 45.498 45.100 0.068 0.000 1.004 71 G HN 0.543 nan 8.290 nan 0.000 0.509 72 A N -0.786 122.127 122.820 0.154 0.000 2.449 72 A HA 1.035 5.355 4.320 -0.000 0.000 0.302 72 A C 0.261 178.026 177.584 0.301 0.000 1.048 72 A CA 0.325 52.489 52.037 0.212 0.000 0.708 72 A CB 1.472 20.600 19.000 0.213 0.000 1.274 72 A HN 2.112 nan 8.150 nan 0.000 0.410 73 A N 0.989 123.945 122.820 0.226 0.000 2.388 73 A HA 0.596 4.916 4.320 -0.000 0.000 0.257 73 A C -0.589 177.121 177.584 0.211 0.000 1.095 73 A CA -0.053 52.076 52.037 0.153 0.000 0.791 73 A CB -0.067 18.979 19.000 0.077 0.000 1.029 73 A HN 1.473 nan 8.150 nan 0.000 0.489 74 F N 1.770 121.594 119.950 -0.209 0.000 2.469 74 F HA 0.672 5.199 4.527 -0.000 0.000 0.332 74 F C 0.119 175.766 175.800 -0.256 0.000 1.103 74 F CA -0.024 57.727 58.000 -0.416 0.000 0.979 74 F CB 2.085 40.494 39.000 -0.984 0.000 1.137 74 F HN 0.558 nan 8.300 nan 0.000 0.463 75 T N 7.557 121.526 114.554 -0.975 0.000 3.041 75 T HA 0.629 4.979 4.350 -0.000 0.000 0.321 75 T C -1.837 172.269 174.700 -0.990 0.000 1.184 75 T CA -0.483 61.079 62.100 -0.897 0.000 1.050 75 T CB 0.884 69.522 68.868 -0.384 0.000 1.159 75 T HN 0.741 nan 8.240 nan 0.000 0.469 76 I N 3.212 123.239 120.570 -0.906 0.000 2.752 76 I HA 0.688 4.857 4.170 -0.000 0.000 0.295 76 I C -1.200 174.587 176.117 -0.549 0.000 1.219 76 I CA -0.937 59.959 61.300 -0.672 0.000 1.030 76 I CB 1.915 39.506 38.000 -0.681 0.000 1.259 76 I HN 0.674 nan 8.210 nan 0.000 0.423 77 R N 5.323 125.547 120.500 -0.460 0.000 2.561 77 R HA 0.507 4.847 4.340 -0.000 0.000 0.297 77 R C -1.911 174.173 176.300 -0.360 0.000 0.969 77 R CA -0.393 55.507 56.100 -0.332 0.000 0.879 77 R CB 1.339 31.537 30.300 -0.169 0.000 1.178 77 R HN 0.538 nan 8.270 nan 0.000 0.445 78 Y N 0.839 121.145 120.300 0.010 0.000 2.458 78 Y HA 0.313 4.863 4.550 -0.000 0.000 0.322 78 Y C 1.661 177.559 175.900 -0.003 0.000 1.259 78 Y CA 0.189 58.305 58.100 0.028 0.000 1.302 78 Y CB 1.284 39.781 38.460 0.061 0.000 1.314 78 Y HN 0.842 nan 8.280 nan 0.000 0.509 79 G N -0.130 108.770 108.800 0.167 0.000 2.448 79 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.219 79 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.219 79 G C 0.804 175.707 174.900 0.004 0.000 1.127 79 G CA 1.051 46.170 45.100 0.032 0.000 0.766 79 G HN 0.767 nan 8.290 nan 0.000 0.552 80 D N -1.043 119.382 120.400 0.042 0.000 2.349 80 D HA 0.236 4.876 4.640 -0.000 0.000 0.224 80 D C 1.742 178.071 176.300 0.049 0.000 1.029 80 D CA 0.739 54.754 54.000 0.025 0.000 0.879 80 D CB -0.399 40.414 40.800 0.022 0.000 0.906 80 D HN 0.445 nan 8.370 nan 0.000 0.528 81 G N 0.000 108.840 108.800 0.066 0.000 2.195 81 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 81 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 81 G C 0.467 175.407 174.900 0.067 0.000 0.984 81 G CA 0.327 45.456 45.100 0.049 0.000 0.633 81 G HN 0.838 nan 8.290 nan 0.000 0.525 82 S N 0.236 116.008 115.700 0.121 0.000 2.593 82 S HA 0.691 5.161 4.470 -0.000 0.000 0.269 82 S C 0.252 174.956 174.600 0.173 0.000 1.334 82 S CA 1.006 59.293 58.200 0.145 0.000 1.015 82 S CB 1.825 65.128 63.200 0.172 0.000 0.912 82 S HN 1.858 nan 8.310 nan 0.000 0.541 83 T N -1.640 112.970 114.554 0.094 0.000 2.864 83 T HA 0.755 5.105 4.350 -0.000 0.000 0.299 83 T C -0.829 173.801 174.700 -0.117 0.000 1.166 83 T CA -0.827 61.247 62.100 -0.043 0.000 1.007 83 T CB 1.475 70.277 68.868 -0.110 0.000 1.219 83 T HN 0.668 nan 8.240 nan 0.000 0.506 84 S N 0.583 116.095 115.700 -0.313 0.000 2.536 84 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 84 S C -1.482 172.831 174.600 -0.479 0.000 1.134 84 S CA -0.817 57.100 58.200 -0.471 0.000 0.897 84 S CB 1.959 64.589 63.200 -0.949 0.000 1.094 84 S HN 0.798 nan 8.310 nan 0.000 0.473 85 Q N 0.149 119.752 119.800 -0.328 0.000 2.421 85 Q HA 0.882 5.222 4.340 -0.000 0.000 0.280 85 Q C 0.255 176.191 176.000 -0.106 0.000 1.085 85 Q CA -0.529 55.119 55.803 -0.259 0.000 0.807 85 Q CB 2.285 30.904 28.738 -0.199 0.000 1.405 85 Q HN 0.898 nan 8.270 nan 0.000 0.419 86 G N -0.284 108.499 108.800 -0.028 0.000 2.565 86 G HA2 0.534 4.494 3.960 -0.000 0.000 0.142 86 G HA3 0.534 4.494 3.960 -0.000 0.000 0.142 86 G C -1.309 173.580 174.900 -0.018 0.000 1.181 86 G CA 0.027 45.116 45.100 -0.017 0.000 1.066 86 G HN 0.827 nan 8.290 nan 0.000 0.530 87 T N -2.484 112.041 114.554 -0.049 0.000 2.906 87 T HA 0.587 4.937 4.350 -0.000 0.000 0.295 87 T C -1.281 173.355 174.700 -0.106 0.000 1.061 87 T CA -0.554 61.533 62.100 -0.023 0.000 1.000 87 T CB 2.097 71.004 68.868 0.066 0.000 1.103 87 T HN 0.522 nan 8.240 nan 0.000 0.486 88 W N 0.840 122.145 121.300 0.009 0.000 2.218 88 W HA 0.581 5.241 4.660 -0.000 0.000 0.326 88 W C 0.891 177.355 176.519 -0.091 0.000 1.276 88 W CA 0.326 57.613 57.345 -0.096 0.000 1.210 88 W CB 1.110 30.494 29.460 -0.127 0.000 1.143 88 W HN 1.192 nan 8.180 nan 0.000 0.563 89 G N 1.502 110.378 108.800 0.126 0.000 2.866 89 G HA2 0.736 4.696 3.960 -0.000 0.000 0.289 89 G HA3 0.736 4.696 3.960 -0.000 0.000 0.289 89 G C -1.712 173.056 174.900 -0.220 0.000 1.396 89 G CA -1.125 43.884 45.100 -0.151 0.000 0.848 89 G HN 0.287 nan 8.290 nan 0.000 0.515 90 K N 0.093 120.238 120.400 -0.425 0.000 2.427 90 K HA 0.583 4.903 4.320 -0.000 0.000 0.252 90 K C -1.754 174.698 176.600 -0.246 0.000 0.931 90 K CA -0.752 55.382 56.287 -0.255 0.000 0.793 90 K CB 2.722 35.107 32.500 -0.192 0.000 1.211 90 K HN 0.474 nan 8.250 nan 0.000 0.426 91 D N -0.041 120.304 120.400 -0.090 0.000 2.692 91 D HA 0.220 4.860 4.640 -0.000 0.000 0.303 91 D C -1.106 175.199 176.300 0.008 0.000 1.278 91 D CA -0.330 53.674 54.000 0.008 0.000 0.852 91 D CB 2.178 43.074 40.800 0.160 0.000 1.375 91 D HN 0.320 nan 8.370 nan 0.000 0.453 92 T N 0.501 115.078 114.554 0.039 0.000 2.870 92 T HA 0.423 4.773 4.350 -0.000 0.000 0.300 92 T C -0.063 174.654 174.700 0.028 0.000 0.989 92 T CA -0.185 61.933 62.100 0.031 0.000 1.139 92 T CB 0.648 69.541 68.868 0.042 0.000 0.920 92 T HN 0.093 nan 8.240 nan 0.000 0.537 93 V N 3.901 123.834 119.914 0.031 0.000 2.540 93 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 93 V C 0.117 176.217 176.094 0.008 0.000 1.035 93 V CA -0.743 61.588 62.300 0.052 0.000 0.873 93 V CB 2.188 34.081 31.823 0.116 0.000 0.992 93 V HN 0.973 nan 8.190 nan 0.000 0.428 94 T N 6.385 120.943 114.554 0.007 0.000 2.786 94 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 94 T C -0.443 174.234 174.700 -0.038 0.000 0.992 94 T CA -0.143 61.949 62.100 -0.014 0.000 0.954 94 T CB 0.902 69.775 68.868 0.007 0.000 0.934 94 T HN 0.399 nan 8.240 nan 0.000 0.440 95 I N 3.498 124.029 120.570 -0.065 0.000 2.411 95 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 95 I C 0.358 176.456 176.117 -0.031 0.000 1.012 95 I CA -0.849 60.405 61.300 -0.077 0.000 1.119 95 I CB 1.362 39.260 38.000 -0.169 0.000 1.261 95 I HN 0.571 nan 8.210 nan 0.000 0.448 96 N N 5.233 123.929 118.700 -0.007 0.000 2.699 96 N HA -0.226 4.514 4.740 -0.000 0.000 0.256 96 N C 0.904 176.418 175.510 0.007 0.000 0.993 96 N CA 1.409 54.465 53.050 0.009 0.000 0.759 96 N CB -0.610 37.894 38.487 0.028 0.000 0.906 96 N HN 1.127 nan 8.380 nan 0.000 0.541 97 G N -2.635 106.166 108.800 0.001 0.000 2.205 97 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 97 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 97 G C 0.038 174.938 174.900 -0.001 0.000 0.980 97 G CA 0.335 45.437 45.100 0.003 0.000 0.632 97 G HN 0.753 nan 8.290 nan 0.000 0.533 98 V N 1.816 121.724 119.914 -0.011 0.000 2.383 98 V HA 0.638 4.758 4.120 -0.000 0.000 0.275 98 V C 0.414 176.491 176.094 -0.029 0.000 1.036 98 V CA -0.083 62.206 62.300 -0.018 0.000 0.889 98 V CB 1.597 33.406 31.823 -0.024 0.000 0.985 98 V HN 0.324 nan 8.190 nan 0.000 0.459 99 S N 5.904 121.593 115.700 -0.018 0.000 2.509 99 S HA 0.749 5.218 4.470 -0.000 0.000 0.297 99 S C -0.292 174.297 174.600 -0.018 0.000 1.118 99 S CA -0.499 57.692 58.200 -0.015 0.000 1.074 99 S CB 1.292 64.493 63.200 0.001 0.000 1.038 99 S HN 0.665 nan 8.310 nan 0.000 0.498 100 I N 0.314 120.872 120.570 -0.020 0.000 2.509 100 I HA 0.688 4.858 4.170 -0.000 0.000 0.293 100 I C -0.003 176.113 176.117 -0.000 0.000 1.020 100 I CA -0.773 60.518 61.300 -0.015 0.000 1.088 100 I CB 1.976 39.959 38.000 -0.028 0.000 1.267 100 I HN 0.534 nan 8.210 nan 0.000 0.430 101 T N 0.509 115.064 114.554 0.002 0.000 2.929 101 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 101 T C 0.903 175.603 174.700 0.001 0.000 1.014 101 T CA -0.092 62.011 62.100 0.005 0.000 1.051 101 T CB 1.360 70.231 68.868 0.004 0.000 1.028 101 T HN 1.580 nan 8.240 nan 0.000 0.485 102 G N 0.924 109.720 108.800 -0.007 0.000 2.249 102 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.273 102 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.273 102 G C -0.100 174.791 174.900 -0.016 0.000 1.036 102 G CA 0.372 45.459 45.100 -0.022 0.000 0.824 102 G HN 1.042 nan 8.290 nan 0.000 0.504 103 Q N 0.070 119.869 119.800 -0.001 0.000 2.295 103 Q HA 0.497 4.837 4.340 -0.000 0.000 0.259 103 Q C 0.497 176.499 176.000 0.004 0.000 0.976 103 Q CA -0.277 55.545 55.803 0.032 0.000 0.923 103 Q CB 0.677 29.455 28.738 0.067 0.000 1.185 103 Q HN 0.561 nan 8.270 nan 0.000 0.410 104 Q N 4.464 124.265 119.800 0.001 0.000 2.297 104 Q HA 0.409 4.749 4.340 -0.000 0.000 0.267 104 Q C -0.625 175.373 176.000 -0.003 0.000 1.006 104 Q CA -0.083 55.650 55.803 -0.117 0.000 0.896 104 Q CB 0.278 28.745 28.738 -0.450 0.000 1.186 104 Q HN 0.753 nan 8.270 nan 0.000 0.392 105 I N -0.485 120.082 120.570 -0.005 0.000 3.279 105 I HA 0.884 5.054 4.170 -0.000 0.000 0.315 105 I C -1.409 174.611 176.117 -0.161 0.000 1.187 105 I CA -1.504 59.747 61.300 -0.083 0.000 0.953 105 I CB 2.082 39.867 38.000 -0.359 0.000 1.279 105 I HN 0.546 nan 8.210 nan 0.000 0.465 106 A N 1.547 124.056 122.820 -0.518 0.000 2.318 106 A HA 0.539 4.858 4.320 -0.000 0.000 0.324 106 A C -1.177 176.188 177.584 -0.363 0.000 1.170 106 A CA -0.325 51.226 52.037 -0.810 0.000 0.810 106 A CB 0.938 18.735 19.000 -2.006 0.000 1.198 106 A HN 0.770 nan 8.150 nan 0.000 0.484 107 D N 2.531 122.832 120.400 -0.164 0.000 2.411 107 D HA 0.366 5.006 4.640 -0.000 0.000 0.225 107 D C -0.718 175.567 176.300 -0.024 0.000 1.156 107 D CA 0.177 54.175 54.000 -0.003 0.000 0.874 107 D CB 0.777 41.635 40.800 0.097 0.000 1.034 107 D HN 0.141 nan 8.370 nan 0.000 0.502 108 V N 4.117 124.051 119.914 0.032 0.000 2.406 108 V HA 0.220 4.340 4.120 -0.000 0.000 0.272 108 V C 1.438 177.541 176.094 0.015 0.000 1.043 108 V CA 0.038 62.337 62.300 -0.001 0.000 0.915 108 V CB 1.310 33.099 31.823 -0.058 0.000 0.988 108 V HN 0.812 nan 8.190 nan 0.000 0.466 109 T N 1.102 115.644 114.554 -0.021 0.000 3.054 109 T HA 0.226 4.576 4.350 -0.000 0.000 0.255 109 T C 0.240 174.926 174.700 -0.023 0.000 1.035 109 T CA -0.193 61.899 62.100 -0.013 0.000 0.941 109 T CB 0.020 68.878 68.868 -0.018 0.000 1.026 109 T HN 0.728 nan 8.240 nan 0.000 0.533 110 Q N 0.107 119.876 119.800 -0.052 0.000 2.295 110 Q HA 0.661 5.001 4.340 -0.000 0.000 0.268 110 Q C -1.575 174.368 176.000 -0.095 0.000 1.010 110 Q CA -0.893 54.878 55.803 -0.054 0.000 0.856 110 Q CB 2.183 30.887 28.738 -0.057 0.000 1.349 110 Q HN 0.047 nan 8.270 nan 0.000 0.412 111 T N -0.100 114.424 114.554 -0.049 0.000 3.012 111 T HA 0.334 4.684 4.350 -0.000 0.000 0.330 111 T C -0.287 174.429 174.700 0.026 0.000 1.321 111 T CA 0.097 62.165 62.100 -0.054 0.000 1.067 111 T CB 1.646 70.482 68.868 -0.053 0.000 1.235 111 T HN 0.708 nan 8.240 nan 0.000 0.479 112 S N 2.053 117.777 115.700 0.040 0.000 2.557 112 S HA 0.344 4.814 4.470 -0.000 0.000 0.223 112 S C 0.467 175.133 174.600 0.110 0.000 0.969 112 S CA -0.310 57.929 58.200 0.064 0.000 0.927 112 S CB -0.098 63.128 63.200 0.043 0.000 0.806 112 S HN 0.538 nan 8.310 nan 0.000 0.489 113 V N 2.582 122.603 119.914 0.178 0.000 2.686 113 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 113 V C 0.877 177.093 176.094 0.203 0.000 1.057 113 V CA -0.484 61.954 62.300 0.230 0.000 1.012 113 V CB 0.998 33.079 31.823 0.430 0.000 1.006 113 V HN 0.199 nan 8.190 nan 0.000 0.477 114 D N 1.499 121.973 120.400 0.122 0.000 2.264 114 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 114 D C 0.816 177.162 176.300 0.077 0.000 0.966 114 D CA 0.982 55.030 54.000 0.080 0.000 0.864 114 D CB 0.256 41.077 40.800 0.035 0.000 0.933 114 D HN 0.849 nan 8.370 nan 0.000 0.499 115 Q N -2.046 117.802 119.800 0.080 0.000 2.756 115 Q HA 0.482 4.822 4.340 -0.000 0.000 0.295 115 Q C -0.097 175.768 176.000 -0.226 0.000 0.903 115 Q CA -1.058 54.737 55.803 -0.014 0.000 0.768 115 Q CB 0.549 29.249 28.738 -0.063 0.000 1.472 115 Q HN -0.061 nan 8.270 nan 0.000 0.416 116 G N 0.469 108.997 108.800 -0.453 0.000 2.699 116 G HA2 0.482 4.442 3.960 -0.000 0.000 0.246 116 G HA3 0.482 4.442 3.960 -0.000 0.000 0.246 116 G C -0.505 173.837 174.900 -0.930 0.000 1.219 116 G CA -0.506 43.891 45.100 -1.172 0.000 0.866 116 G HN 0.477 nan 8.290 nan 0.000 0.572 117 I N 0.034 119.889 120.570 -1.193 0.000 2.569 117 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 117 I C -1.047 174.936 176.117 -0.224 0.000 1.088 117 I CA -0.809 60.155 61.300 -0.560 0.000 1.047 117 I CB 2.300 40.083 38.000 -0.361 0.000 1.237 117 I HN 0.268 nan 8.210 nan 0.000 0.421 118 L N 6.554 127.666 121.223 -0.185 0.000 2.288 118 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 118 L C 0.340 177.141 176.870 -0.115 0.000 1.072 118 L CA -0.076 54.615 54.840 -0.248 0.000 0.862 118 L CB 0.348 42.060 42.059 -0.578 0.000 1.245 118 L HN 0.621 nan 8.230 nan 0.000 0.432 119 G N 5.326 114.158 108.800 0.054 0.000 2.370 119 G HA2 0.450 4.410 3.960 -0.000 0.000 0.272 119 G HA3 0.450 4.410 3.960 -0.000 0.000 0.272 119 G C 0.471 175.389 174.900 0.030 0.000 1.208 119 G CA -0.326 44.825 45.100 0.085 0.000 0.856 119 G HN 0.879 nan 8.290 nan 0.000 0.500 120 I N 1.122 121.665 120.570 -0.045 0.000 3.947 120 I HA 0.396 4.566 4.170 -0.000 0.000 0.327 120 I C 0.930 177.061 176.117 0.024 0.000 1.519 120 I CA -0.713 60.550 61.300 -0.061 0.000 1.122 120 I CB 0.451 38.285 38.000 -0.275 0.000 1.146 120 I HN 0.416 nan 8.210 nan 0.000 0.442 121 G N 0.832 109.647 108.800 0.025 0.000 2.489 121 G HA2 0.244 4.204 3.960 -0.000 0.000 0.271 121 G HA3 0.244 4.204 3.960 -0.000 0.000 0.271 121 G C -0.866 174.038 174.900 0.008 0.000 1.427 121 G CA -0.321 44.774 45.100 -0.008 0.000 1.057 121 G HN 0.163 nan 8.290 nan 0.000 0.532 122 Y N -0.221 120.131 120.300 0.086 0.000 2.397 122 Y HA 0.158 4.708 4.550 -0.000 0.000 0.335 122 Y C 2.384 178.296 175.900 0.019 0.000 1.213 122 Y CA 0.473 58.604 58.100 0.052 0.000 1.391 122 Y CB 1.004 39.493 38.460 0.049 0.000 1.293 122 Y HN 0.568 nan 8.280 nan 0.000 0.557 123 T N -3.061 111.592 114.554 0.164 0.000 2.881 123 T HA -0.213 4.137 4.350 -0.000 0.000 0.270 123 T C 1.860 176.578 174.700 0.029 0.000 1.068 123 T CA 1.346 63.443 62.100 -0.005 0.000 1.131 123 T CB -0.626 68.188 68.868 -0.091 0.000 0.871 123 T HN 0.648 nan 8.240 nan 0.000 0.479 124 S N 1.617 117.368 115.700 0.085 0.000 2.469 124 S HA -0.066 4.404 4.470 -0.000 0.000 0.238 124 S C 1.727 176.409 174.600 0.137 0.000 0.998 124 S CA 1.045 59.291 58.200 0.077 0.000 0.957 124 S CB -0.715 62.495 63.200 0.016 0.000 0.764 124 S HN 0.518 nan 8.310 nan 0.000 0.514 125 N N 1.537 120.339 118.700 0.171 0.000 2.268 125 N HA 0.182 4.922 4.740 -0.000 0.000 0.204 125 N C -0.515 175.132 175.510 0.229 0.000 1.124 125 N CA -0.153 53.016 53.050 0.198 0.000 0.838 125 N CB -0.011 38.597 38.487 0.203 0.000 0.994 125 N HN 0.553 nan 8.380 nan 0.000 0.489 126 E N 0.031 120.352 120.200 0.202 0.000 2.413 126 E HA 0.174 4.524 4.350 -0.000 0.000 0.263 126 E C -0.258 176.553 176.600 0.351 0.000 1.015 126 E CA -0.095 56.464 56.400 0.264 0.000 0.916 126 E CB 0.665 30.439 29.700 0.124 0.000 0.947 126 E HN 0.219 nan 8.360 nan 0.000 0.440 127 A N 3.014 126.108 122.820 0.456 0.000 2.922 127 A HA 0.211 4.530 4.320 -0.000 0.000 0.298 127 A C 0.445 178.266 177.584 0.395 0.000 1.588 127 A CA -0.516 51.755 52.037 0.391 0.000 1.288 127 A CB -0.582 18.567 19.000 0.248 0.000 1.130 127 A HN 0.444 nan 8.150 nan 0.000 0.557 128 V N -1.195 118.741 119.914 0.036 0.000 3.006 128 V HA 0.454 4.574 4.120 -0.000 0.000 0.357 128 V C -0.578 175.208 176.094 -0.514 0.000 1.377 128 V CA -0.474 61.719 62.300 -0.177 0.000 1.198 128 V CB -1.842 29.791 31.823 -0.317 0.000 1.216 128 V HN 0.502 nan 8.190 nan 0.000 0.520 129 Y N 0.713 121.080 120.300 0.113 0.000 2.524 129 Y HA 0.720 5.270 4.550 -0.000 0.000 0.344 129 Y C 0.371 176.283 175.900 0.021 0.000 1.012 129 Y CA -1.305 56.826 58.100 0.053 0.000 1.068 129 Y CB 1.114 39.590 38.460 0.028 0.000 1.249 129 Y HN 0.307 nan 8.280 nan 0.000 0.468 130 D N -1.304 119.194 120.400 0.163 0.000 2.411 130 D HA 0.035 4.675 4.640 -0.000 0.000 0.251 130 D C 0.647 176.980 176.300 0.055 0.000 1.201 130 D CA -0.519 53.526 54.000 0.075 0.000 0.996 130 D CB 0.728 41.560 40.800 0.053 0.000 1.101 130 D HN 0.516 nan 8.370 nan 0.000 0.504 131 T N -1.132 113.427 114.554 0.008 0.000 3.380 131 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 131 T C 0.411 175.109 174.700 -0.003 0.000 1.082 131 T CA 0.020 62.113 62.100 -0.011 0.000 0.968 131 T CB -0.672 68.174 68.868 -0.037 0.000 1.027 131 T HN 0.362 nan 8.240 nan 0.000 0.575 132 S N -0.594 115.115 115.700 0.014 0.000 2.603 132 S HA 0.431 4.901 4.470 -0.000 0.000 0.232 132 S C 1.660 176.270 174.600 0.017 0.000 1.016 132 S CA 0.067 58.274 58.200 0.012 0.000 0.976 132 S CB 0.702 63.912 63.200 0.017 0.000 0.921 132 S HN 0.651 nan 8.310 nan 0.000 0.516 133 G N 2.232 111.049 108.800 0.028 0.000 2.199 133 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 133 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 133 G C 0.098 175.056 174.900 0.096 0.000 0.982 133 G CA -0.349 44.759 45.100 0.014 0.000 0.632 133 G HN 0.465 nan 8.290 nan 0.000 0.529 134 R N 0.720 121.295 120.500 0.126 0.000 2.390 134 R HA 0.431 4.771 4.340 -0.000 0.000 0.291 134 R C 0.594 177.035 176.300 0.234 0.000 1.070 134 R CA -0.327 55.865 56.100 0.152 0.000 1.014 134 R CB 0.668 31.019 30.300 0.084 0.000 1.007 134 R HN 0.440 nan 8.270 nan 0.000 0.466 135 Q N 1.285 121.228 119.800 0.239 0.000 2.297 135 Q HA -0.011 4.329 4.340 -0.000 0.000 0.267 135 Q C 0.405 176.400 176.000 -0.008 0.000 1.006 135 Q CA 0.248 56.085 55.803 0.057 0.000 0.896 135 Q CB 0.845 29.590 28.738 0.011 0.000 1.186 135 Q HN 0.785 nan 8.270 nan 0.000 0.392 136 T N -0.478 114.045 114.554 -0.052 0.000 2.990 136 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 136 T C 0.502 175.182 174.700 -0.034 0.000 1.041 136 T CA 0.196 62.292 62.100 -0.007 0.000 1.010 136 T CB 0.664 69.558 68.868 0.044 0.000 1.003 136 T HN 0.458 nan 8.240 nan 0.000 0.499 137 T N 2.018 116.511 114.554 -0.103 0.000 2.889 137 T HA 0.542 4.892 4.350 -0.000 0.000 0.315 137 T C -3.180 171.405 174.700 -0.192 0.000 1.291 137 T CA -1.448 60.558 62.100 -0.157 0.000 1.028 137 T CB 1.781 70.497 68.868 -0.253 0.000 1.235 137 T HN -0.170 nan 8.240 nan 0.000 0.491 138 P HA 0.274 nan 4.420 nan 0.000 0.269 138 P C -0.479 176.763 177.300 -0.097 0.000 1.215 138 P CA -0.281 62.749 63.100 -0.116 0.000 0.780 138 P CB 0.299 31.949 31.700 -0.085 0.000 0.898 139 N N 0.934 119.597 118.700 -0.062 0.000 2.340 139 N HA 0.269 5.009 4.740 -0.000 0.000 0.236 139 N C -0.444 175.072 175.510 0.010 0.000 1.296 139 N CA 0.596 53.621 53.050 -0.042 0.000 0.896 139 N CB -0.009 38.441 38.487 -0.062 0.000 1.127 139 N HN 0.491 nan 8.380 nan 0.000 0.442 140 Y N -2.944 117.286 120.300 -0.116 0.000 2.705 140 Y HA 0.460 5.010 4.550 -0.000 0.000 0.332 140 Y C -1.629 174.244 175.900 -0.045 0.000 1.221 140 Y CA -1.532 56.502 58.100 -0.111 0.000 1.059 140 Y CB 0.681 39.021 38.460 -0.200 0.000 1.298 140 Y HN 0.218 nan 8.280 nan 0.000 0.459 141 D N 2.909 123.359 120.400 0.084 0.000 2.344 141 D HA 0.126 4.766 4.640 -0.000 0.000 0.253 141 D C -0.161 176.192 176.300 0.089 0.000 1.255 141 D CA 0.178 54.195 54.000 0.028 0.000 0.894 141 D CB 0.267 41.107 40.800 0.067 0.000 1.067 141 D HN 0.644 nan 8.370 nan 0.000 0.492 142 N N 0.785 119.431 118.700 -0.090 0.000 2.366 142 N HA 0.025 4.765 4.740 -0.000 0.000 0.277 142 N C 1.126 176.686 175.510 0.085 0.000 1.275 142 N CA -0.656 52.432 53.050 0.064 0.000 0.964 142 N CB 0.047 38.521 38.487 -0.022 0.000 1.167 142 N HN 0.036 nan 8.380 nan 0.000 0.568 143 V N 0.241 120.205 119.914 0.083 0.000 2.252 143 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 143 V C -0.774 175.278 176.094 -0.069 0.000 1.056 143 V CA 2.217 64.506 62.300 -0.019 0.000 1.022 143 V CB -1.611 30.132 31.823 -0.133 0.000 0.641 143 V HN 0.643 nan 8.190 nan 0.000 0.445 144 P HA -0.093 nan 4.420 nan 0.000 0.217 144 P C 1.894 179.223 177.300 0.048 0.000 1.150 144 P CA 1.179 64.310 63.100 0.052 0.000 0.832 144 P CB -0.066 31.755 31.700 0.202 0.000 0.787 145 V N -0.525 119.414 119.914 0.042 0.000 2.343 145 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 145 V C 2.265 178.373 176.094 0.023 0.000 1.051 145 V CA 2.557 64.878 62.300 0.035 0.000 1.036 145 V CB -1.764 30.073 31.823 0.024 0.000 0.654 145 V HN 0.194 nan 8.190 nan 0.000 0.451 146 T N 0.283 114.847 114.554 0.016 0.000 2.821 146 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 146 T C 1.899 176.592 174.700 -0.012 0.000 1.046 146 T CA 1.222 63.327 62.100 0.009 0.000 1.139 146 T CB -0.261 68.619 68.868 0.020 0.000 0.871 146 T HN 0.286 nan 8.240 nan 0.000 0.454 147 L N 0.878 122.077 121.223 -0.039 0.000 2.042 147 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 147 L C 2.692 179.557 176.870 -0.008 0.000 1.076 147 L CA 1.503 56.311 54.840 -0.053 0.000 0.749 147 L CB -0.477 41.515 42.059 -0.111 0.000 0.893 147 L HN 0.230 nan 8.230 nan 0.000 0.432 148 K N 0.790 121.198 120.400 0.014 0.000 2.031 148 K HA -0.223 4.097 4.320 -0.000 0.000 0.205 148 K C 2.246 178.857 176.600 0.018 0.000 1.049 148 K CA 1.378 57.680 56.287 0.026 0.000 0.939 148 K CB 0.019 32.542 32.500 0.038 0.000 0.717 148 K HN 0.022 nan 8.250 nan 0.000 0.438 149 K N 0.704 121.113 120.400 0.015 0.000 2.113 149 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 149 K C 1.550 178.155 176.600 0.009 0.000 1.047 149 K CA 1.743 58.038 56.287 0.013 0.000 0.928 149 K CB 0.116 32.624 32.500 0.014 0.000 0.716 149 K HN 0.274 nan 8.250 nan 0.000 0.446 150 Q N -1.018 118.784 119.800 0.004 0.000 2.280 150 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 150 Q C 0.327 176.328 176.000 0.003 0.000 0.903 150 Q CA 0.358 56.162 55.803 0.002 0.000 0.948 150 Q CB 0.910 29.646 28.738 -0.003 0.000 1.058 150 Q HN 0.565 nan 8.270 nan 0.000 0.493 151 G N 1.651 110.455 108.800 0.007 0.000 2.198 151 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 151 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 151 G C 0.861 175.768 174.900 0.011 0.000 1.025 151 G CA 0.403 45.510 45.100 0.010 0.000 0.769 151 G HN 0.163 nan 8.290 nan 0.000 0.507 152 K N -0.414 119.990 120.400 0.007 0.000 2.243 152 K HA 0.260 4.580 4.320 -0.000 0.000 0.201 152 K C 1.576 178.191 176.600 0.025 0.000 1.051 152 K CA 1.442 57.733 56.287 0.007 0.000 0.970 152 K CB 0.109 32.600 32.500 -0.015 0.000 0.755 152 K HN 0.937 nan 8.250 nan 0.000 0.465 153 I N -3.575 117.016 120.570 0.034 0.000 2.969 153 I HA 0.397 4.567 4.170 -0.000 0.000 0.307 153 I C 0.881 177.026 176.117 0.047 0.000 1.149 153 I CA -1.041 60.293 61.300 0.057 0.000 1.008 153 I CB 2.591 40.648 38.000 0.096 0.000 1.232 153 I HN -0.274 nan 8.210 nan 0.000 0.435 154 R N 1.151 121.680 120.500 0.047 0.000 2.140 154 R HA 0.234 4.574 4.340 -0.000 0.000 0.213 154 R C -0.091 176.232 176.300 0.038 0.000 1.059 154 R CA 1.092 57.214 56.100 0.037 0.000 1.000 154 R CB 0.324 30.643 30.300 0.032 0.000 0.910 154 R HN 0.864 nan 8.270 nan 0.000 0.455 155 T N 0.193 114.775 114.554 0.047 0.000 2.893 155 T HA 0.128 4.478 4.350 -0.000 0.000 0.291 155 T C -1.107 173.628 174.700 0.058 0.000 1.028 155 T CA -0.723 61.402 62.100 0.042 0.000 0.995 155 T CB 1.636 70.523 68.868 0.030 0.000 1.051 155 T HN 0.006 nan 8.240 nan 0.000 0.470 156 N N 2.281 121.012 118.700 0.052 0.000 2.549 156 N HA 0.429 5.169 4.740 -0.000 0.000 0.267 156 N C -0.917 174.597 175.510 0.007 0.000 1.182 156 N CA -0.182 52.908 53.050 0.068 0.000 1.019 156 N CB -0.447 38.080 38.487 0.067 0.000 1.380 156 N HN 0.835 nan 8.380 nan 0.000 0.505 157 A N 2.895 125.729 122.820 0.022 0.000 2.604 157 A HA 0.647 4.967 4.320 -0.000 0.000 0.295 157 A C -1.932 175.639 177.584 -0.021 0.000 1.067 157 A CA -0.755 51.208 52.037 -0.123 0.000 0.683 157 A CB 1.024 19.992 19.000 -0.053 0.000 1.281 157 A HN 0.491 nan 8.150 nan 0.000 0.407 158 Y N -1.444 118.854 120.300 -0.003 0.000 2.552 158 Y HA 0.800 5.350 4.550 -0.000 0.000 0.337 158 Y C -0.326 175.529 175.900 -0.076 0.000 1.094 158 Y CA -1.152 56.868 58.100 -0.134 0.000 1.028 158 Y CB 1.054 39.260 38.460 -0.423 0.000 1.321 158 Y HN 0.452 nan 8.280 nan 0.000 0.456 159 S N 2.347 118.089 115.700 0.070 0.000 2.489 159 S HA 0.640 5.110 4.470 -0.000 0.000 0.291 159 S C -1.316 173.204 174.600 -0.133 0.000 1.151 159 S CA -0.610 57.589 58.200 -0.003 0.000 1.082 159 S CB 1.314 64.572 63.200 0.097 0.000 1.019 159 S HN 0.654 nan 8.310 nan 0.000 0.492 160 L N 4.057 125.143 121.223 -0.228 0.000 2.305 160 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 160 L C -1.510 175.141 176.870 -0.364 0.000 1.013 160 L CA -0.452 54.257 54.840 -0.219 0.000 0.819 160 L CB 0.897 42.941 42.059 -0.025 0.000 1.227 160 L HN 0.722 nan 8.230 nan 0.000 0.417 161 Y N 5.520 125.587 120.300 -0.389 0.000 2.749 161 Y HA 0.383 4.932 4.550 -0.000 0.000 0.343 161 Y C 0.116 175.892 175.900 -0.207 0.000 1.015 161 Y CA -0.684 57.255 58.100 -0.269 0.000 1.270 161 Y CB 0.762 39.174 38.460 -0.079 0.000 1.097 161 Y HN 0.662 nan 8.280 nan 0.000 0.571 162 L N 2.902 123.831 121.223 -0.490 0.000 2.275 162 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 162 L C 0.996 177.532 176.870 -0.556 0.000 1.119 162 L CA 0.921 55.364 54.840 -0.661 0.000 0.790 162 L CB -0.398 41.164 42.059 -0.828 0.000 0.919 162 L HN 0.753 nan 8.230 nan 0.000 0.443 163 N N -0.234 117.985 118.700 -0.803 0.000 6.874 163 N HA -0.199 4.541 4.740 -0.000 0.000 0.421 163 N C -0.029 175.131 175.510 -0.583 0.000 0.945 163 N CA 0.814 53.383 53.050 -0.801 0.000 1.414 163 N CB -0.347 37.768 38.487 -0.620 0.000 0.811 163 N HN 0.258 nan 8.380 nan 0.000 0.316 164 S N -0.203 114.947 115.700 -0.917 0.000 2.600 164 S HA 0.468 4.938 4.470 -0.000 0.000 0.265 164 S C -1.600 172.764 174.600 -0.393 0.000 1.325 164 S CA -0.191 57.424 58.200 -0.975 0.000 1.002 164 S CB 1.452 63.907 63.200 -1.242 0.000 0.921 164 S HN 0.470 nan 8.310 nan 0.000 0.554 165 P HA -0.093 nan 4.420 nan 0.000 0.217 165 P C 1.321 178.558 177.300 -0.106 0.000 1.148 165 P CA 1.552 64.595 63.100 -0.095 0.000 0.828 165 P CB -0.164 31.529 31.700 -0.012 0.000 0.783 166 S N -2.292 113.327 115.700 -0.135 0.000 2.575 166 S HA 0.350 4.819 4.470 -0.000 0.000 0.215 166 S C 1.019 175.548 174.600 -0.118 0.000 0.966 166 S CA -0.238 57.897 58.200 -0.109 0.000 0.911 166 S CB -0.636 62.512 63.200 -0.087 0.000 0.780 166 S HN 0.091 nan 8.310 nan 0.000 0.514 167 A N 1.721 124.447 122.820 -0.157 0.000 2.407 167 A HA 0.378 4.698 4.320 -0.000 0.000 0.248 167 A C 1.229 178.760 177.584 -0.088 0.000 1.082 167 A CA -0.404 51.554 52.037 -0.132 0.000 0.785 167 A CB 0.286 19.176 19.000 -0.184 0.000 1.020 167 A HN 0.296 nan 8.150 nan 0.000 0.489 168 E N 0.102 120.265 120.200 -0.062 0.000 2.112 168 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 168 E C 0.539 177.118 176.600 -0.035 0.000 0.979 168 E CA 1.668 58.036 56.400 -0.053 0.000 0.814 168 E CB 0.052 29.729 29.700 -0.039 0.000 0.762 168 E HN 0.878 nan 8.360 nan 0.000 0.460 169 T N -2.298 112.250 114.554 -0.009 0.000 2.903 169 T HA 0.689 5.039 4.350 -0.000 0.000 0.299 169 T C 0.169 174.893 174.700 0.039 0.000 1.093 169 T CA -0.608 61.509 62.100 0.029 0.000 1.002 169 T CB 2.345 71.233 68.868 0.033 0.000 1.127 169 T HN 0.026 nan 8.240 nan 0.000 0.488 170 G N 0.001 108.840 108.800 0.064 0.000 3.251 170 G HA2 0.756 4.716 3.960 -0.000 0.000 0.248 170 G HA3 0.756 4.716 3.960 -0.000 0.000 0.248 170 G C -1.247 173.723 174.900 0.117 0.000 1.320 170 G CA -0.935 44.184 45.100 0.032 0.000 0.982 170 G HN 0.924 nan 8.290 nan 0.000 0.575 171 T N -0.031 114.617 114.554 0.155 0.000 2.993 171 T HA 0.460 4.810 4.350 -0.000 0.000 0.312 171 T C -1.121 173.581 174.700 0.003 0.000 1.115 171 T CA -0.178 61.986 62.100 0.105 0.000 1.027 171 T CB 1.784 70.748 68.868 0.161 0.000 1.116 171 T HN 0.574 nan 8.240 nan 0.000 0.464 172 I N 3.275 123.787 120.570 -0.095 0.000 2.441 172 I HA 0.647 4.817 4.170 -0.000 0.000 0.295 172 I C -1.323 174.655 176.117 -0.231 0.000 0.994 172 I CA -1.315 59.840 61.300 -0.242 0.000 1.144 172 I CB 0.804 38.532 38.000 -0.453 0.000 1.314 172 I HN 0.630 nan 8.210 nan 0.000 0.445 173 I N 7.724 128.169 120.570 -0.210 0.000 2.382 173 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 173 I C -0.964 175.070 176.117 -0.138 0.000 1.007 173 I CA -0.459 60.785 61.300 -0.095 0.000 1.142 173 I CB 1.056 39.074 38.000 0.031 0.000 1.289 173 I HN 0.395 nan 8.210 nan 0.000 0.453 174 F N 3.869 123.856 119.950 0.062 0.000 2.456 174 F HA 0.389 4.916 4.527 -0.000 0.000 0.358 174 F C 1.523 177.369 175.800 0.077 0.000 1.095 174 F CA 0.162 58.217 58.000 0.092 0.000 1.216 174 F CB 0.952 39.974 39.000 0.038 0.000 1.125 174 F HN 0.751 nan 8.300 nan 0.000 0.549 175 G N 1.978 110.920 108.800 0.237 0.000 2.179 175 G HA2 0.030 3.990 3.960 -0.000 0.000 0.257 175 G HA3 0.030 3.990 3.960 -0.000 0.000 0.257 175 G C 0.148 175.110 174.900 0.103 0.000 1.010 175 G CA -0.004 45.184 45.100 0.146 0.000 0.736 175 G HN 1.326 nan 8.290 nan 0.000 0.513 176 G N -2.615 106.245 108.800 0.099 0.000 2.645 176 G HA2 0.769 4.729 3.960 -0.000 0.000 0.292 176 G HA3 0.769 4.729 3.960 -0.000 0.000 0.292 176 G C -1.402 173.562 174.900 0.105 0.000 1.415 176 G CA 0.129 45.280 45.100 0.085 0.000 0.785 176 G HN 1.521 nan 8.290 nan 0.000 0.483 177 V N -0.083 119.896 119.914 0.109 0.000 2.777 177 V HA 0.625 4.745 4.120 -0.000 0.000 0.306 177 V C -1.762 174.386 176.094 0.091 0.000 1.112 177 V CA -0.807 61.596 62.300 0.171 0.000 0.917 177 V CB 2.108 34.024 31.823 0.154 0.000 1.018 177 V HN 0.762 nan 8.190 nan 0.000 0.426 178 D N 4.638 125.086 120.400 0.081 0.000 2.428 178 D HA 0.314 4.954 4.640 -0.000 0.000 0.221 178 D C 0.719 176.794 176.300 -0.375 0.000 1.123 178 D CA -0.095 53.830 54.000 -0.125 0.000 0.869 178 D CB 0.978 41.718 40.800 -0.100 0.000 1.032 178 D HN 0.617 nan 8.370 nan 0.000 0.506 179 N N 2.379 120.905 118.700 -0.290 0.000 2.550 179 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 179 N C 1.233 176.312 175.510 -0.717 0.000 1.110 179 N CA 0.253 53.019 53.050 -0.474 0.000 0.912 179 N CB 0.378 38.725 38.487 -0.234 0.000 0.968 179 N HN 0.463 nan 8.380 nan 0.000 0.448 180 A N 0.683 123.205 122.820 -0.497 0.000 2.123 180 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 180 A C 1.687 179.000 177.584 -0.450 0.000 1.152 180 A CA 0.768 52.558 52.037 -0.412 0.000 0.728 180 A CB 0.062 18.909 19.000 -0.255 0.000 0.814 180 A HN 0.079 nan 8.150 nan 0.000 0.464 181 K N -0.397 119.665 120.400 -0.564 0.000 2.570 181 K HA 0.260 4.580 4.320 -0.000 0.000 0.210 181 K C -1.028 175.467 176.600 -0.174 0.000 1.048 181 K CA -0.187 55.879 56.287 -0.369 0.000 1.167 181 K CB 0.054 32.271 32.500 -0.473 0.000 0.892 181 K HN 0.723 nan 8.250 nan 0.000 0.480 182 Y N -4.270 115.876 120.300 -0.256 0.000 2.609 182 Y HA 0.511 5.061 4.550 -0.000 0.000 0.336 182 Y C -0.670 175.163 175.900 -0.111 0.000 1.129 182 Y CA -1.421 56.594 58.100 -0.141 0.000 1.040 182 Y CB 0.850 39.233 38.460 -0.128 0.000 1.310 182 Y HN -0.306 nan 8.280 nan 0.000 0.460 183 S N 1.045 116.832 115.700 0.144 0.000 2.617 183 S HA 0.716 5.186 4.470 -0.000 0.000 0.283 183 S C 0.429 175.137 174.600 0.179 0.000 1.189 183 S CA 0.021 58.271 58.200 0.083 0.000 1.036 183 S CB 1.008 64.235 63.200 0.045 0.000 1.014 183 S HN 1.635 nan 8.310 nan 0.000 0.522 184 G N 2.568 111.435 108.800 0.111 0.000 2.601 184 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.261 184 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.261 184 G C -0.895 174.117 174.900 0.187 0.000 1.289 184 G CA -0.174 44.993 45.100 0.112 0.000 0.920 184 G HN 0.687 nan 8.290 nan 0.000 0.571 185 K N -0.650 119.819 120.400 0.114 0.000 2.118 185 K HA 0.634 4.954 4.320 -0.000 0.000 0.254 185 K C 0.340 176.909 176.600 -0.051 0.000 0.961 185 K CA -0.805 55.537 56.287 0.091 0.000 0.876 185 K CB 1.566 34.095 32.500 0.049 0.000 1.077 185 K HN 0.416 nan 8.250 nan 0.000 0.440 186 L N 2.050 123.157 121.223 -0.192 0.000 2.455 186 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 186 L C -0.387 176.402 176.870 -0.134 0.000 1.174 186 L CA -0.413 54.251 54.840 -0.293 0.000 0.869 186 L CB 0.497 42.342 42.059 -0.357 0.000 1.130 186 L HN 0.252 nan 8.230 nan 0.000 0.474 187 V N 3.298 123.143 119.914 -0.115 0.000 2.417 187 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 187 V C 0.441 176.485 176.094 -0.083 0.000 1.024 187 V CA -0.761 61.501 62.300 -0.063 0.000 0.861 187 V CB 1.541 33.354 31.823 -0.017 0.000 0.985 187 V HN 0.864 nan 8.190 nan 0.000 0.436 188 A N 4.899 127.682 122.820 -0.063 0.000 2.409 188 A HA 0.575 4.895 4.320 -0.000 0.000 0.267 188 A C 0.093 177.644 177.584 -0.054 0.000 1.127 188 A CA -0.278 51.718 52.037 -0.069 0.000 0.795 188 A CB 0.113 19.085 19.000 -0.046 0.000 1.061 188 A HN 0.745 nan 8.150 nan 0.000 0.502 189 E N 1.730 121.880 120.200 -0.083 0.000 2.183 189 E HA 0.261 4.611 4.350 -0.000 0.000 0.271 189 E C -0.555 176.023 176.600 -0.037 0.000 0.919 189 E CA -0.775 55.593 56.400 -0.053 0.000 0.781 189 E CB 1.713 31.351 29.700 -0.102 0.000 1.140 189 E HN 0.721 nan 8.360 nan 0.000 0.402 190 Q N 1.572 121.374 119.800 0.002 0.000 2.289 190 Q HA 0.114 4.454 4.340 -0.000 0.000 0.273 190 Q C -0.871 175.145 176.000 0.028 0.000 1.029 190 Q CA -0.106 55.706 55.803 0.015 0.000 0.896 190 Q CB 0.647 29.400 28.738 0.025 0.000 1.182 190 Q HN 0.266 nan 8.270 nan 0.000 0.385 191 V N 4.732 124.671 119.914 0.042 0.000 2.508 191 V HA 0.118 4.238 4.120 -0.000 0.000 0.281 191 V C 1.159 177.294 176.094 0.067 0.000 1.041 191 V CA 0.747 63.096 62.300 0.081 0.000 1.016 191 V CB 0.806 32.727 31.823 0.163 0.000 0.984 191 V HN 1.075 nan 8.190 nan 0.000 0.478 192 T N -0.165 114.430 114.554 0.069 0.000 3.092 192 T HA 0.221 4.571 4.350 -0.000 0.000 0.258 192 T C 0.467 175.190 174.700 0.037 0.000 1.031 192 T CA 0.185 62.313 62.100 0.047 0.000 0.925 192 T CB 0.285 69.185 68.868 0.052 0.000 1.036 192 T HN 0.551 nan 8.240 nan 0.000 0.544 193 S N 0.562 116.291 115.700 0.048 0.000 2.542 193 S HA 0.521 4.991 4.470 -0.000 0.000 0.293 193 S C 1.201 175.779 174.600 -0.038 0.000 1.089 193 S CA -0.046 58.172 58.200 0.030 0.000 0.961 193 S CB 1.914 65.161 63.200 0.078 0.000 1.062 193 S HN 0.335 nan 8.310 nan 0.000 0.483 194 S N 3.130 118.788 115.700 -0.070 0.000 2.453 194 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 194 S C 1.148 175.632 174.600 -0.193 0.000 1.005 194 S CA 0.515 58.617 58.200 -0.163 0.000 0.949 194 S CB -0.296 62.845 63.200 -0.098 0.000 0.774 194 S HN 0.783 nan 8.310 nan 0.000 0.510 195 Q N -0.003 119.785 119.800 -0.021 0.000 2.322 195 Q HA 0.522 4.862 4.340 -0.000 0.000 0.250 195 Q C 0.223 176.390 176.000 0.280 0.000 0.853 195 Q CA 0.344 56.206 55.803 0.098 0.000 0.951 195 Q CB 1.131 29.918 28.738 0.081 0.000 1.114 195 Q HN 0.616 nan 8.270 nan 0.000 0.523 196 A N 0.660 123.643 122.820 0.272 0.000 2.401 196 A HA 0.587 4.907 4.320 -0.000 0.000 0.310 196 A C -0.937 176.833 177.584 0.310 0.000 1.075 196 A CA -0.621 51.574 52.037 0.264 0.000 0.746 196 A CB 0.943 20.037 19.000 0.158 0.000 1.277 196 A HN 0.226 nan 8.150 nan 0.000 0.425 197 L N 2.466 123.823 121.223 0.222 0.000 2.384 197 L HA 0.250 4.590 4.340 -0.000 0.000 0.258 197 L C -0.160 176.802 176.870 0.152 0.000 1.266 197 L CA 0.270 55.225 54.840 0.192 0.000 1.162 197 L CB -0.347 41.816 42.059 0.172 0.000 1.375 197 L HN 0.680 nan 8.230 nan 0.000 0.420 198 T N 3.108 117.749 114.554 0.144 0.000 2.829 198 T HA 0.691 5.041 4.350 -0.000 0.000 0.280 198 T C -0.112 174.642 174.700 0.090 0.000 0.999 198 T CA -0.386 61.778 62.100 0.108 0.000 0.983 198 T CB 1.950 70.887 68.868 0.114 0.000 0.968 198 T HN 0.338 nan 8.240 nan 0.000 0.446 199 I N -1.288 119.335 120.570 0.089 0.000 3.042 199 I HA 0.724 4.894 4.170 -0.000 0.000 0.310 199 I C -0.367 175.870 176.117 0.200 0.000 1.117 199 I CA -1.125 60.234 61.300 0.099 0.000 1.003 199 I CB 2.194 40.200 38.000 0.009 0.000 1.228 199 I HN 0.338 nan 8.210 nan 0.000 0.443 200 S N 3.520 119.345 115.700 0.208 0.000 2.455 200 S HA 0.365 4.835 4.470 -0.000 0.000 0.278 200 S C -0.357 174.451 174.600 0.345 0.000 1.216 200 S CA -0.398 57.938 58.200 0.227 0.000 1.055 200 S CB 0.521 63.808 63.200 0.145 0.000 0.939 200 S HN 0.463 nan 8.310 nan 0.000 0.494 201 L N 4.374 125.790 121.223 0.321 0.000 2.261 201 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 201 L C 0.874 177.834 176.870 0.151 0.000 1.059 201 L CA -0.061 54.860 54.840 0.134 0.000 0.816 201 L CB 0.272 42.398 42.059 0.112 0.000 1.191 201 L HN 0.690 nan 8.230 nan 0.000 0.431 202 A N 3.584 126.425 122.820 0.035 0.000 1.898 202 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 202 A C 0.850 178.476 177.584 0.068 0.000 1.183 202 A CA 1.180 53.253 52.037 0.059 0.000 0.622 202 A CB -0.356 18.671 19.000 0.046 0.000 0.824 202 A HN 0.899 nan 8.150 nan 0.000 0.444 203 S N -3.050 112.659 115.700 0.015 0.000 2.587 203 S HA 0.563 5.033 4.470 -0.000 0.000 0.269 203 S C -1.360 173.214 174.600 -0.042 0.000 1.154 203 S CA -0.529 57.702 58.200 0.050 0.000 0.824 203 S CB 1.342 64.566 63.200 0.041 0.000 1.118 203 S HN 0.535 nan 8.310 nan 0.000 0.462 204 V N 2.302 122.217 119.914 0.002 0.000 2.531 204 V HA 0.573 4.693 4.120 -0.000 0.000 0.301 204 V C -0.680 175.376 176.094 -0.063 0.000 1.034 204 V CA -0.706 61.461 62.300 -0.221 0.000 0.865 204 V CB 1.723 33.333 31.823 -0.355 0.000 0.995 204 V HN 0.934 nan 8.190 nan 0.000 0.424 205 N N 4.018 122.629 118.700 -0.149 0.000 2.424 205 N HA 0.593 5.333 4.740 -0.000 0.000 0.271 205 N C -1.556 173.918 175.510 -0.060 0.000 0.985 205 N CA -0.312 52.710 53.050 -0.046 0.000 0.921 205 N CB 1.895 40.349 38.487 -0.056 0.000 1.149 205 N HN 0.588 nan 8.380 nan 0.000 0.492 206 L N 3.507 124.764 121.223 0.057 0.000 2.431 206 L HA 0.436 4.776 4.340 -0.000 0.000 0.266 206 L C -0.186 176.725 176.870 0.068 0.000 0.978 206 L CA -0.427 54.424 54.840 0.017 0.000 0.822 206 L CB 1.264 43.285 42.059 -0.064 0.000 1.310 206 L HN 0.429 nan 8.230 nan 0.000 0.409 207 K N 4.181 124.591 120.400 0.016 0.000 3.078 207 K HA -0.222 4.098 4.320 -0.000 0.000 0.261 207 K C 0.872 177.472 176.600 -0.000 0.000 0.947 207 K CA 1.021 57.314 56.287 0.010 0.000 0.702 207 K CB -2.120 30.385 32.500 0.008 0.000 1.318 207 K HN 1.456 nan 8.250 nan 0.000 0.473 208 G N -1.161 107.633 108.800 -0.010 0.000 2.148 208 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.254 208 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.254 208 G C -0.031 174.826 174.900 -0.070 0.000 0.981 208 G CA 0.493 45.574 45.100 -0.032 0.000 0.670 208 G HN 0.425 nan 8.290 nan 0.000 0.528 209 S N -0.617 115.031 115.700 -0.087 0.000 2.500 209 S HA 0.716 5.186 4.470 -0.000 0.000 0.301 209 S C -0.051 174.344 174.600 -0.342 0.000 1.092 209 S CA 0.157 58.204 58.200 -0.254 0.000 1.030 209 S CB 1.950 64.935 63.200 -0.359 0.000 1.031 209 S HN 0.773 nan 8.310 nan 0.000 0.483 210 S N 2.132 117.587 115.700 -0.408 0.000 2.480 210 S HA 0.675 5.145 4.470 -0.000 0.000 0.286 210 S C -1.330 172.986 174.600 -0.474 0.000 1.180 210 S CA -0.523 57.506 58.200 -0.285 0.000 1.075 210 S CB -0.151 62.956 63.200 -0.155 0.000 0.996 210 S HN 0.457 nan 8.310 nan 0.000 0.487 211 F N 3.055 122.978 119.950 -0.046 0.000 2.403 211 F HA 0.373 4.900 4.527 -0.000 0.000 0.355 211 F C 0.711 176.625 175.800 0.189 0.000 1.119 211 F CA -0.648 57.373 58.000 0.034 0.000 1.007 211 F CB 1.737 40.660 39.000 -0.129 0.000 1.194 211 F HN 0.477 nan 8.300 nan 0.000 0.443 212 S N 3.323 119.202 115.700 0.298 0.000 2.531 212 S HA 0.305 4.774 4.470 -0.000 0.000 0.279 212 S C 0.103 174.852 174.600 0.248 0.000 1.305 212 S CA -0.104 58.218 58.200 0.203 0.000 1.058 212 S CB 0.341 63.600 63.200 0.098 0.000 0.899 212 S HN 0.576 nan 8.310 nan 0.000 0.493 213 F N 3.654 123.543 119.950 -0.101 0.000 2.171 213 F HA 0.579 5.106 4.527 -0.000 0.000 0.220 213 F C 1.765 177.451 175.800 -0.191 0.000 1.118 213 F CA 1.129 58.919 58.000 -0.351 0.000 1.229 213 F CB -0.376 38.310 39.000 -0.523 0.000 1.616 213 F HN 0.739 nan 8.300 nan 0.000 0.477 214 G N 0.827 109.553 108.800 -0.123 0.000 2.213 214 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.226 214 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.226 214 G C -0.053 174.723 174.900 -0.207 0.000 0.992 214 G CA 0.211 45.223 45.100 -0.146 0.000 0.632 214 G HN 0.448 nan 8.290 nan 0.000 0.511 215 D N 0.364 120.475 120.400 -0.481 0.000 2.549 215 D HA 0.550 5.190 4.640 -0.000 0.000 0.270 215 D C 0.949 177.312 176.300 0.106 0.000 1.181 215 D CA 0.448 54.281 54.000 -0.279 0.000 1.070 215 D CB 0.830 41.330 40.800 -0.500 0.000 1.154 215 D HN 0.372 nan 8.370 nan 0.000 0.602 216 G N -1.071 107.810 108.800 0.136 0.000 2.444 216 G HA2 0.510 4.470 3.960 -0.000 0.000 0.268 216 G HA3 0.510 4.470 3.960 -0.000 0.000 0.268 216 G C -0.934 174.130 174.900 0.272 0.000 1.203 216 G CA -0.299 44.918 45.100 0.194 0.000 0.835 216 G HN 0.431 nan 8.290 nan 0.000 0.543 217 A N 1.436 124.388 122.820 0.219 0.000 2.343 217 A HA 0.588 4.908 4.320 -0.000 0.000 0.308 217 A C -0.657 176.967 177.584 0.067 0.000 1.092 217 A CA -0.654 51.460 52.037 0.127 0.000 0.751 217 A CB 1.624 20.672 19.000 0.079 0.000 1.203 217 A HN 1.028 nan 8.150 nan 0.000 0.452 218 L N 3.403 124.648 121.223 0.037 0.000 2.360 218 L HA 0.424 4.764 4.340 -0.000 0.000 0.276 218 L C -0.641 176.241 176.870 0.020 0.000 1.121 218 L CA 0.186 55.054 54.840 0.047 0.000 0.845 218 L CB 0.185 42.275 42.059 0.051 0.000 1.143 218 L HN 0.569 nan 8.230 nan 0.000 0.452 219 L N 5.386 126.648 121.223 0.066 0.000 2.315 219 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 219 L C -0.547 176.428 176.870 0.176 0.000 1.088 219 L CA -0.314 54.580 54.840 0.091 0.000 0.899 219 L CB 0.303 42.401 42.059 0.066 0.000 1.277 219 L HN 0.600 nan 8.230 nan 0.000 0.431 220 D N 0.891 121.348 120.400 0.095 0.000 2.441 220 D HA 0.122 4.762 4.640 -0.000 0.000 0.231 220 D C 1.171 177.493 176.300 0.036 0.000 1.073 220 D CA -0.330 53.706 54.000 0.061 0.000 0.850 220 D CB 1.639 42.461 40.800 0.036 0.000 1.062 220 D HN 0.411 nan 8.370 nan 0.000 0.524 221 S N 1.697 117.394 115.700 -0.006 0.000 2.447 221 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 221 S C 1.715 176.306 174.600 -0.016 0.000 1.006 221 S CA 0.582 58.752 58.200 -0.049 0.000 0.957 221 S CB -0.011 63.105 63.200 -0.140 0.000 0.773 221 S HN 0.419 nan 8.310 nan 0.000 0.507 222 G N 0.495 109.283 108.800 -0.021 0.000 3.383 222 G HA2 0.375 4.335 3.960 -0.000 0.000 0.251 222 G HA3 0.375 4.335 3.960 -0.000 0.000 0.251 222 G C -0.154 174.740 174.900 -0.011 0.000 1.203 222 G CA -0.248 44.838 45.100 -0.023 0.000 0.852 222 G HN 0.439 nan 8.290 nan 0.000 0.531 223 T N -0.155 114.409 114.554 0.017 0.000 2.807 223 T HA 0.346 4.696 4.350 -0.000 0.000 0.279 223 T C 1.317 176.054 174.700 0.062 0.000 0.993 223 T CA -0.372 61.748 62.100 0.033 0.000 0.970 223 T CB 1.974 70.865 68.868 0.039 0.000 0.950 223 T HN -0.004 nan 8.240 nan 0.000 0.441 224 T N 3.136 117.723 114.554 0.055 0.000 2.770 224 T HA 0.132 4.482 4.350 -0.000 0.000 0.263 224 T C 1.050 175.743 174.700 -0.012 0.000 1.039 224 T CA 0.991 63.104 62.100 0.021 0.000 1.142 224 T CB -0.047 68.787 68.868 -0.055 0.000 0.868 224 T HN 0.321 nan 8.240 nan 0.000 0.435 225 L N -0.238 120.979 121.223 -0.011 0.000 2.693 225 L HA 0.477 4.817 4.340 -0.000 0.000 0.253 225 L C 0.004 176.800 176.870 -0.124 0.000 1.155 225 L CA -0.907 53.841 54.840 -0.152 0.000 1.026 225 L CB 0.841 42.681 42.059 -0.364 0.000 1.817 225 L HN -0.067 nan 8.230 nan 0.000 0.556 226 T N -0.811 113.538 114.554 -0.342 0.000 2.841 226 T HA 0.572 4.922 4.350 -0.000 0.000 0.283 226 T C -1.457 172.881 174.700 -0.604 0.000 1.000 226 T CA -0.301 61.606 62.100 -0.321 0.000 0.977 226 T CB 0.995 69.738 68.868 -0.208 0.000 0.979 226 T HN 0.147 nan 8.240 nan 0.000 0.446 227 Y N 1.594 121.670 120.300 -0.373 0.000 2.391 227 Y HA 0.683 5.233 4.550 -0.000 0.000 0.341 227 Y C -0.681 174.976 175.900 -0.404 0.000 0.965 227 Y CA -1.010 56.945 58.100 -0.242 0.000 1.067 227 Y CB 1.404 39.795 38.460 -0.116 0.000 1.199 227 Y HN 0.539 nan 8.280 nan 0.000 0.450 228 F N 2.585 122.647 119.950 0.186 0.000 2.603 228 F HA 0.605 5.132 4.527 -0.000 0.000 0.317 228 F C -2.394 173.570 175.800 0.272 0.000 1.066 228 F CA -2.958 55.169 58.000 0.212 0.000 0.941 228 F CB 1.663 40.816 39.000 0.256 0.000 1.291 228 F HN 0.248 nan 8.300 nan 0.000 0.472 229 P HA 0.047 nan 4.420 nan 0.000 0.265 229 P C 0.371 177.895 177.300 0.374 0.000 1.187 229 P CA 0.572 63.906 63.100 0.391 0.000 0.766 229 P CB 0.590 32.511 31.700 0.369 0.000 0.820 230 S N 1.618 117.480 115.700 0.271 0.000 2.368 230 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 230 S C 1.341 176.079 174.600 0.230 0.000 1.044 230 S CA 1.889 60.228 58.200 0.233 0.000 1.062 230 S CB -0.808 62.475 63.200 0.139 0.000 0.931 230 S HN 0.593 nan 8.310 nan 0.000 0.440 231 D N 0.077 120.603 120.400 0.210 0.000 2.117 231 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 231 D C 1.595 178.022 176.300 0.211 0.000 0.987 231 D CA 0.800 54.910 54.000 0.182 0.000 0.829 231 D CB -0.378 40.518 40.800 0.160 0.000 0.961 231 D HN 0.423 nan 8.370 nan 0.000 0.460 232 F N 1.305 121.322 119.950 0.112 0.000 2.163 232 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 232 F C 2.277 178.045 175.800 -0.053 0.000 1.094 232 F CA 1.212 59.232 58.000 0.033 0.000 1.290 232 F CB 0.063 39.124 39.000 0.102 0.000 1.017 232 F HN -0.077 nan 8.300 nan 0.000 0.483 233 A N 0.322 123.247 122.820 0.176 0.000 1.933 233 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 233 A C 2.322 179.933 177.584 0.046 0.000 1.175 233 A CA 1.689 53.825 52.037 0.165 0.000 0.628 233 A CB -1.446 17.815 19.000 0.435 0.000 0.814 233 A HN 0.473 nan 8.150 nan 0.000 0.444 234 A N -0.717 122.165 122.820 0.104 0.000 1.930 234 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 234 A C 2.109 179.606 177.584 -0.145 0.000 1.175 234 A CA 1.619 53.685 52.037 0.047 0.000 0.627 234 A CB -0.539 18.535 19.000 0.123 0.000 0.815 234 A HN 0.655 nan 8.150 nan 0.000 0.443 235 Q N -0.370 119.303 119.800 -0.212 0.000 2.084 235 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 235 Q C 2.065 177.714 176.000 -0.585 0.000 0.978 235 Q CA 1.548 57.170 55.803 -0.300 0.000 0.844 235 Q CB -0.344 28.230 28.738 -0.272 0.000 0.898 235 Q HN 0.681 nan 8.270 nan 0.000 0.426 236 L N 0.017 120.751 121.223 -0.815 0.000 2.093 236 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 236 L C 2.536 179.105 176.870 -0.502 0.000 1.085 236 L CA 0.778 55.147 54.840 -0.785 0.000 0.755 236 L CB -0.649 41.037 42.059 -0.620 0.000 0.904 236 L HN 0.215 nan 8.230 nan 0.000 0.435 237 A N 0.066 122.536 122.820 -0.582 0.000 1.908 237 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 237 A C 1.932 179.101 177.584 -0.692 0.000 1.181 237 A CA 2.153 53.529 52.037 -1.102 0.000 0.627 237 A CB -0.563 17.721 19.000 -1.193 0.000 0.818 237 A HN 0.341 nan 8.150 nan 0.000 0.445 238 D N -0.674 119.481 120.400 -0.409 0.000 2.117 238 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 238 D C 1.959 178.125 176.300 -0.222 0.000 0.987 238 D CA 1.590 55.442 54.000 -0.245 0.000 0.829 238 D CB -0.160 40.557 40.800 -0.138 0.000 0.961 238 D HN 0.381 nan 8.370 nan 0.000 0.460 239 K N 0.579 120.843 120.400 -0.226 0.000 2.057 239 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 239 K C 1.743 178.228 176.600 -0.192 0.000 1.050 239 K CA 1.262 57.467 56.287 -0.137 0.000 0.935 239 K CB -0.316 32.153 32.500 -0.052 0.000 0.715 239 K HN 0.034 nan 8.250 nan 0.000 0.439 240 A N -0.822 121.797 122.820 -0.335 0.000 2.067 240 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 240 A C 1.447 178.806 177.584 -0.376 0.000 1.156 240 A CA 1.050 52.873 52.037 -0.356 0.000 0.683 240 A CB -0.539 18.138 19.000 -0.538 0.000 0.808 240 A HN 0.495 nan 8.150 nan 0.000 0.455 241 G N -1.994 106.570 108.800 -0.393 0.000 2.136 241 G HA2 0.111 4.071 3.960 -0.000 0.000 0.242 241 G HA3 0.111 4.071 3.960 -0.000 0.000 0.242 241 G C 0.351 175.038 174.900 -0.356 0.000 0.989 241 G CA 0.396 45.320 45.100 -0.293 0.000 0.682 241 G HN 1.523 nan 8.290 nan 0.000 0.522 242 A N -0.089 122.340 122.820 -0.652 0.000 2.322 242 A HA 0.818 5.138 4.320 -0.000 0.000 0.269 242 A C 0.636 178.119 177.584 -0.169 0.000 1.094 242 A CA -0.139 51.560 52.037 -0.563 0.000 0.807 242 A CB 0.571 18.822 19.000 -1.249 0.000 1.047 242 A HN 0.396 nan 8.150 nan 0.000 0.487 243 R N 1.025 121.621 120.500 0.160 0.000 2.513 243 R HA 0.353 4.693 4.340 -0.000 0.000 0.301 243 R C -1.518 175.004 176.300 0.370 0.000 0.968 243 R CA -0.882 55.365 56.100 0.245 0.000 0.872 243 R CB 1.652 32.024 30.300 0.120 0.000 1.177 243 R HN 0.628 nan 8.270 nan 0.000 0.444 244 L N 3.163 124.529 121.223 0.239 0.000 2.416 244 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 244 L C -0.689 176.234 176.870 0.088 0.000 1.161 244 L CA 0.196 55.000 54.840 -0.060 0.000 0.845 244 L CB 1.149 43.065 42.059 -0.239 0.000 1.119 244 L HN 0.300 nan 8.230 nan 0.000 0.464 245 V N 5.168 125.172 119.914 0.150 0.000 2.525 245 V HA 0.293 4.413 4.120 -0.000 0.000 0.299 245 V C -0.254 175.913 176.094 0.122 0.000 1.034 245 V CA -0.753 61.618 62.300 0.119 0.000 0.863 245 V CB 1.537 33.350 31.823 -0.016 0.000 0.999 245 V HN 0.776 nan 8.190 nan 0.000 0.423 246 Q N 2.511 122.331 119.800 0.034 0.000 2.286 246 Q HA 0.247 4.587 4.340 -0.000 0.000 0.267 246 Q C 0.662 176.556 176.000 -0.176 0.000 1.028 246 Q CA -0.035 55.607 55.803 -0.269 0.000 0.901 246 Q CB 1.469 30.022 28.738 -0.308 0.000 1.183 246 Q HN 0.868 nan 8.270 nan 0.000 0.392 247 V N 0.697 120.506 119.914 -0.175 0.000 3.621 247 V HA 0.631 4.751 4.120 -0.000 0.000 0.263 247 V C 0.264 176.307 176.094 -0.084 0.000 1.272 247 V CA 0.591 62.857 62.300 -0.056 0.000 1.080 247 V CB 0.130 31.991 31.823 0.063 0.000 0.816 247 V HN 0.641 nan 8.190 nan 0.000 0.451 248 A N 0.295 123.016 122.820 -0.164 0.000 2.581 248 A HA 0.663 4.983 4.320 -0.000 0.000 0.290 248 A C 0.773 178.255 177.584 -0.170 0.000 1.119 248 A CA -0.135 51.831 52.037 -0.120 0.000 0.670 248 A CB 0.889 19.851 19.000 -0.063 0.000 1.280 248 A HN 0.113 nan 8.150 nan 0.000 0.425 249 R N -0.095 120.349 120.500 -0.092 0.000 2.133 249 R HA -0.211 4.129 4.340 -0.000 0.000 0.247 249 R C 0.532 176.801 176.300 -0.052 0.000 1.151 249 R CA 2.874 58.936 56.100 -0.064 0.000 0.971 249 R CB -0.087 30.201 30.300 -0.020 0.000 0.866 249 R HN 0.779 nan 8.270 nan 0.000 0.447 250 D N -1.666 118.706 120.400 -0.045 0.000 2.500 250 D HA -0.015 4.625 4.640 -0.000 0.000 0.217 250 D C -0.057 176.267 176.300 0.040 0.000 1.159 250 D CA -0.178 53.844 54.000 0.036 0.000 0.828 250 D CB 0.047 40.879 40.800 0.054 0.000 1.039 250 D HN 0.289 nan 8.370 nan 0.000 0.512 251 Q N -0.009 119.722 119.800 -0.115 0.000 2.316 251 Q HA 0.415 4.755 4.340 -0.000 0.000 0.264 251 Q C -1.707 174.123 176.000 -0.284 0.000 0.987 251 Q CA -0.669 55.098 55.803 -0.059 0.000 0.852 251 Q CB 1.416 30.150 28.738 -0.007 0.000 1.287 251 Q HN -0.027 nan 8.270 nan 0.000 0.448 252 Y N 2.790 123.118 120.300 0.045 0.000 2.391 252 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 252 Y C -0.611 175.301 175.900 0.020 0.000 0.965 252 Y CA -0.679 57.433 58.100 0.020 0.000 1.067 252 Y CB 1.541 39.980 38.460 -0.035 0.000 1.199 252 Y HN 0.474 nan 8.280 nan 0.000 0.450 253 L N 2.966 124.299 121.223 0.184 0.000 2.354 253 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 253 L C -1.143 175.821 176.870 0.156 0.000 1.005 253 L CA -1.105 53.820 54.840 0.142 0.000 0.819 253 L CB 1.926 44.052 42.059 0.112 0.000 1.311 253 L HN 0.583 nan 8.230 nan 0.000 0.423 254 Y N 1.482 121.931 120.300 0.248 0.000 2.359 254 Y HA 0.306 4.856 4.550 -0.000 0.000 0.334 254 Y C -0.137 175.895 175.900 0.220 0.000 1.058 254 Y CA 0.216 58.500 58.100 0.307 0.000 1.244 254 Y CB 0.661 39.384 38.460 0.438 0.000 1.187 254 Y HN 0.284 nan 8.280 nan 0.000 0.510 255 F N 3.721 123.861 119.950 0.316 0.000 2.497 255 F HA 0.675 5.202 4.527 -0.000 0.000 0.331 255 F C -0.158 175.752 175.800 0.184 0.000 1.060 255 F CA -0.950 57.189 58.000 0.233 0.000 0.989 255 F CB 1.520 40.609 39.000 0.149 0.000 1.245 255 F HN 0.258 nan 8.300 nan 0.000 0.486 256 I N 0.665 121.434 120.570 0.331 0.000 2.841 256 I HA 0.173 4.343 4.170 -0.000 0.000 0.298 256 I C -1.541 174.681 176.117 0.175 0.000 1.304 256 I CA -0.795 60.613 61.300 0.180 0.000 1.019 256 I CB 1.939 40.020 38.000 0.136 0.000 1.282 256 I HN 0.491 nan 8.210 nan 0.000 0.432 257 D N 4.796 125.261 120.400 0.110 0.000 2.434 257 D HA 0.021 4.661 4.640 -0.000 0.000 0.252 257 D C 0.981 177.340 176.300 0.099 0.000 1.185 257 D CA 0.213 54.270 54.000 0.095 0.000 0.886 257 D CB 1.018 41.852 40.800 0.056 0.000 1.148 257 D HN 0.573 nan 8.370 nan 0.000 0.483 258 c N 3.309 121.969 118.600 0.101 0.000 2.403 258 c HA -0.162 4.408 4.570 -0.000 0.000 0.282 258 c C 1.561 175.692 174.090 0.068 0.000 1.297 258 c CA 0.805 57.186 56.329 0.087 0.000 1.785 258 c CB -1.395 41.159 42.510 0.074 0.000 1.963 258 c HN 0.694 nan 8.230 nan 0.000 0.507 259 N N -0.487 118.247 118.700 0.058 0.000 2.279 259 N HA 0.033 4.773 4.740 -0.000 0.000 0.226 259 N C 0.311 175.849 175.510 0.046 0.000 1.126 259 N CA -0.156 52.922 53.050 0.046 0.000 0.846 259 N CB 0.216 38.724 38.487 0.035 0.000 1.050 259 N HN 0.368 nan 8.380 nan 0.000 0.502 260 T N -0.074 114.514 114.554 0.057 0.000 2.932 260 T HA -0.114 4.236 4.350 -0.000 0.000 0.312 260 T C 0.014 174.748 174.700 0.055 0.000 1.071 260 T CA -0.267 61.864 62.100 0.051 0.000 1.128 260 T CB 0.450 69.353 68.868 0.058 0.000 0.984 260 T HN 0.066 nan 8.240 nan 0.000 0.549 261 D N 2.239 122.664 120.400 0.043 0.000 2.382 261 D HA 0.054 4.694 4.640 -0.000 0.000 0.259 261 D C 1.059 177.398 176.300 0.065 0.000 1.224 261 D CA 0.173 54.200 54.000 0.045 0.000 0.894 261 D CB 0.695 41.514 40.800 0.030 0.000 1.127 261 D HN 0.692 nan 8.370 nan 0.000 0.487 262 T N -0.421 114.177 114.554 0.074 0.000 3.215 262 T HA 0.063 4.413 4.350 -0.000 0.000 0.271 262 T C 1.431 176.182 174.700 0.084 0.000 1.012 262 T CA 0.056 62.216 62.100 0.099 0.000 0.899 262 T CB -0.222 68.713 68.868 0.112 0.000 1.089 262 T HN 0.218 nan 8.240 nan 0.000 0.552 263 S N 0.267 116.005 115.700 0.063 0.000 2.489 263 S HA 0.284 4.754 4.470 -0.000 0.000 0.228 263 S C 1.373 176.005 174.600 0.054 0.000 0.995 263 S CA 0.072 58.304 58.200 0.053 0.000 0.934 263 S CB -0.532 62.693 63.200 0.041 0.000 0.771 263 S HN 0.686 nan 8.310 nan 0.000 0.522 264 G N 1.026 109.861 108.800 0.059 0.000 2.535 264 G HA2 0.519 4.479 3.960 -0.000 0.000 0.282 264 G HA3 0.519 4.479 3.960 -0.000 0.000 0.282 264 G C -0.291 174.652 174.900 0.071 0.000 1.350 264 G CA 0.029 45.161 45.100 0.054 0.000 1.039 264 G HN 0.604 nan 8.290 nan 0.000 0.509 265 T N -3.979 110.613 114.554 0.063 0.000 2.906 265 T HA 0.661 5.011 4.350 -0.000 0.000 0.295 265 T C -0.766 173.973 174.700 0.064 0.000 1.075 265 T CA -0.668 61.483 62.100 0.084 0.000 1.005 265 T CB 1.953 70.864 68.868 0.071 0.000 1.136 265 T HN 0.415 nan 8.240 nan 0.000 0.498 266 T N 1.604 116.223 114.554 0.108 0.000 2.792 266 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 266 T C -0.529 174.191 174.700 0.034 0.000 0.990 266 T CA -0.564 61.530 62.100 -0.010 0.000 0.960 266 T CB 1.249 70.058 68.868 -0.097 0.000 0.939 266 T HN 0.650 nan 8.240 nan 0.000 0.439 267 V N 4.166 123.998 119.914 -0.137 0.000 2.459 267 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 267 V C -0.935 175.020 176.094 -0.232 0.000 1.029 267 V CA -0.840 61.452 62.300 -0.014 0.000 0.874 267 V CB 1.059 32.892 31.823 0.017 0.000 0.985 267 V HN 0.780 nan 8.190 nan 0.000 0.438 268 F N 3.419 123.451 119.950 0.137 0.000 2.426 268 F HA 0.517 5.044 4.527 -0.000 0.000 0.348 268 F C 0.495 176.216 175.800 -0.132 0.000 1.124 268 F CA -0.647 57.344 58.000 -0.015 0.000 1.008 268 F CB 1.361 40.445 39.000 0.140 0.000 1.139 268 F HN 0.398 nan 8.300 nan 0.000 0.452 269 N N 4.135 122.743 118.700 -0.153 0.000 2.392 269 N HA 0.415 5.155 4.740 -0.000 0.000 0.283 269 N C -1.060 174.315 175.510 -0.225 0.000 1.003 269 N CA -0.329 52.681 53.050 -0.066 0.000 0.892 269 N CB 1.726 40.212 38.487 -0.001 0.000 1.193 269 N HN 0.302 nan 8.380 nan 0.000 0.487 270 F N -0.554 119.484 119.950 0.148 0.000 2.457 270 F HA 0.378 4.905 4.527 -0.000 0.000 0.330 270 F C 1.993 177.844 175.800 0.085 0.000 1.069 270 F CA -0.690 57.382 58.000 0.120 0.000 1.009 270 F CB 0.693 39.758 39.000 0.107 0.000 1.276 270 F HN 0.489 nan 8.300 nan 0.000 0.492 271 G N 0.067 109.033 108.800 0.276 0.000 2.469 271 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 271 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 271 G C 1.176 176.148 174.900 0.121 0.000 1.150 271 G CA 1.125 46.318 45.100 0.156 0.000 0.763 271 G HN 0.543 nan 8.290 nan 0.000 0.561 272 N N -0.318 118.459 118.700 0.128 0.000 2.268 272 N HA 0.270 5.010 4.740 -0.000 0.000 0.204 272 N C 1.361 176.925 175.510 0.090 0.000 1.124 272 N CA 0.918 54.018 53.050 0.084 0.000 0.838 272 N CB 0.155 38.675 38.487 0.054 0.000 0.994 272 N HN 0.377 nan 8.380 nan 0.000 0.489 273 G N -1.261 107.617 108.800 0.130 0.000 2.179 273 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 273 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 273 G C 0.278 175.272 174.900 0.157 0.000 0.990 273 G CA -0.029 45.145 45.100 0.123 0.000 0.646 273 G HN 0.599 nan 8.290 nan 0.000 0.517 274 A N 0.074 123.013 122.820 0.198 0.000 2.520 274 A HA 0.552 4.871 4.320 -0.000 0.000 0.235 274 A C 0.515 178.333 177.584 0.390 0.000 1.065 274 A CA 1.452 53.625 52.037 0.226 0.000 0.764 274 A CB 0.392 19.463 19.000 0.119 0.000 1.002 274 A HN 0.919 nan 8.150 nan 0.000 0.502 275 K N 1.990 122.582 120.400 0.321 0.000 2.581 275 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 275 K C -1.826 174.964 176.600 0.318 0.000 0.966 275 K CA -0.569 55.914 56.287 0.327 0.000 0.811 275 K CB 0.967 33.584 32.500 0.196 0.000 1.223 275 K HN 0.543 nan 8.250 nan 0.000 0.438 276 I N 3.179 124.011 120.570 0.437 0.000 2.498 276 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 276 I C -0.410 175.928 176.117 0.368 0.000 1.032 276 I CA -0.583 60.924 61.300 0.344 0.000 1.073 276 I CB 1.953 40.142 38.000 0.314 0.000 1.251 276 I HN 0.587 nan 8.210 nan 0.000 0.426 277 T N 5.564 120.250 114.554 0.220 0.000 2.770 277 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 277 T C -0.097 174.679 174.700 0.127 0.000 0.988 277 T CA -0.403 61.813 62.100 0.193 0.000 0.957 277 T CB 1.626 70.565 68.868 0.118 0.000 0.930 277 T HN 0.218 nan 8.240 nan 0.000 0.443 278 V N 7.143 127.167 119.914 0.184 0.000 2.417 278 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 278 V C -2.067 174.023 176.094 -0.007 0.000 1.024 278 V CA -2.322 59.971 62.300 -0.012 0.000 0.861 278 V CB 1.555 33.556 31.823 0.298 0.000 0.985 278 V HN 0.676 nan 8.190 nan 0.000 0.436 279 P HA 0.182 nan 4.420 nan 0.000 0.271 279 P C 0.040 177.400 177.300 0.100 0.000 1.218 279 P CA -0.229 62.852 63.100 -0.032 0.000 0.780 279 P CB 0.815 32.483 31.700 -0.053 0.000 0.901 280 N N 0.399 119.206 118.700 0.179 0.000 2.512 280 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 280 N C 1.548 177.214 175.510 0.260 0.000 1.073 280 N CA 1.132 54.375 53.050 0.322 0.000 0.911 280 N CB -0.837 37.789 38.487 0.231 0.000 0.964 280 N HN 0.542 nan 8.380 nan 0.000 0.447 281 T N -1.460 113.171 114.554 0.128 0.000 2.881 281 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 281 T C 1.337 176.056 174.700 0.032 0.000 1.068 281 T CA 0.862 63.013 62.100 0.084 0.000 1.131 281 T CB -0.022 68.881 68.868 0.059 0.000 0.871 281 T HN 0.073 nan 8.240 nan 0.000 0.479 282 E N 0.554 120.706 120.200 -0.079 0.000 2.478 282 E HA -0.007 4.343 4.350 -0.000 0.000 0.198 282 E C 0.395 176.688 176.600 -0.511 0.000 1.046 282 E CA 0.602 56.824 56.400 -0.297 0.000 0.870 282 E CB -0.134 29.293 29.700 -0.455 0.000 0.818 282 E HN 0.785 nan 8.360 nan 0.000 0.527 283 Y N -0.754 119.597 120.300 0.084 0.000 2.555 283 Y HA 0.170 4.720 4.550 -0.000 0.000 0.259 283 Y C 0.328 176.342 175.900 0.190 0.000 1.179 283 Y CA -0.184 57.952 58.100 0.060 0.000 1.230 283 Y CB 0.951 39.448 38.460 0.062 0.000 1.146 283 Y HN -0.284 nan 8.280 nan 0.000 0.526 284 V N 0.752 120.803 119.914 0.228 0.000 2.376 284 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 284 V C -1.407 174.784 176.094 0.161 0.000 1.015 284 V CA -1.106 61.322 62.300 0.215 0.000 0.834 284 V CB 1.013 32.938 31.823 0.169 0.000 1.001 284 V HN 0.117 nan 8.190 nan 0.000 0.428 285 Y N 4.227 124.553 120.300 0.043 0.000 2.356 285 Y HA 0.446 4.996 4.550 -0.000 0.000 0.334 285 Y C 0.456 176.360 175.900 0.007 0.000 0.958 285 Y CA -0.505 57.595 58.100 -0.000 0.000 1.196 285 Y CB 1.244 39.684 38.460 -0.035 0.000 1.137 285 Y HN 0.562 nan 8.280 nan 0.000 0.485 286 Q N 5.182 124.758 119.800 -0.374 0.000 2.286 286 Q HA 0.104 4.444 4.340 -0.000 0.000 0.267 286 Q C -0.713 175.165 176.000 -0.203 0.000 1.028 286 Q CA 0.235 55.910 55.803 -0.212 0.000 0.901 286 Q CB 0.606 29.229 28.738 -0.192 0.000 1.183 286 Q HN 0.819 nan 8.270 nan 0.000 0.392 287 N N -0.118 118.592 118.700 0.016 0.000 2.463 287 N HA 0.180 4.920 4.740 -0.000 0.000 0.270 287 N C 1.405 176.943 175.510 0.047 0.000 1.205 287 N CA -0.156 52.946 53.050 0.087 0.000 0.974 287 N CB 0.673 39.258 38.487 0.162 0.000 1.197 287 N HN 0.646 nan 8.380 nan 0.000 0.504 288 G N 0.170 109.006 108.800 0.060 0.000 2.547 288 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.221 288 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.221 288 G C 0.322 175.249 174.900 0.044 0.000 1.140 288 G CA 1.614 46.740 45.100 0.043 0.000 0.760 288 G HN 0.811 nan 8.290 nan 0.000 0.583 289 D N -0.529 119.911 120.400 0.067 0.000 2.277 289 D HA 0.393 5.033 4.640 -0.000 0.000 0.279 289 D C 1.466 177.802 176.300 0.060 0.000 1.197 289 D CA 0.144 54.182 54.000 0.063 0.000 1.037 289 D CB -0.390 40.458 40.800 0.080 0.000 1.128 289 D HN 0.048 nan 8.370 nan 0.000 0.531 290 G N -1.541 107.297 108.800 0.063 0.000 3.702 290 G HA2 0.343 4.303 3.960 -0.000 0.000 0.288 290 G HA3 0.343 4.303 3.960 -0.000 0.000 0.288 290 G C 0.015 174.970 174.900 0.091 0.000 1.193 290 G CA 0.079 45.216 45.100 0.061 0.000 0.952 290 G HN 0.662 nan 8.290 nan 0.000 0.544 291 T N -3.018 111.618 114.554 0.138 0.000 2.942 291 T HA 0.615 4.965 4.350 -0.000 0.000 0.289 291 T C -0.632 174.204 174.700 0.226 0.000 1.044 291 T CA -0.834 61.400 62.100 0.224 0.000 1.023 291 T CB 2.225 71.301 68.868 0.348 0.000 1.123 291 T HN -0.041 nan 8.240 nan 0.000 0.512 292 c N 2.159 120.917 118.600 0.265 0.000 2.498 292 c HA 0.633 5.203 4.570 -0.000 0.000 0.316 292 c C 0.158 174.312 174.090 0.107 0.000 1.209 292 c CA -1.010 55.427 56.329 0.180 0.000 1.518 292 c CB 0.583 43.188 42.510 0.160 0.000 2.147 292 c HN 0.904 nan 8.230 nan 0.000 0.483 293 L N 1.878 123.099 121.223 -0.003 0.000 2.395 293 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 293 L C 0.086 177.053 176.870 0.162 0.000 1.133 293 L CA -0.150 54.601 54.840 -0.148 0.000 0.812 293 L CB 0.433 42.368 42.059 -0.207 0.000 1.125 293 L HN 0.675 nan 8.230 nan 0.000 0.452 294 W N 1.640 122.942 121.300 0.002 0.000 2.158 294 W HA 0.239 4.899 4.660 -0.000 0.000 0.339 294 W C 1.201 177.759 176.519 0.066 0.000 1.294 294 W CA -0.473 56.918 57.345 0.077 0.000 1.231 294 W CB 0.905 30.410 29.460 0.076 0.000 1.143 294 W HN 0.563 nan 8.180 nan 0.000 0.571 295 G N 4.159 112.856 108.800 -0.173 0.000 2.848 295 G HA2 0.066 4.026 3.960 -0.000 0.000 0.208 295 G HA3 0.066 4.026 3.960 -0.000 0.000 0.208 295 G C 0.049 174.698 174.900 -0.418 0.000 1.152 295 G CA -0.081 44.879 45.100 -0.233 0.000 0.789 295 G HN 0.341 nan 8.290 nan 0.000 0.531 296 I N 0.276 120.326 120.570 -0.866 0.000 2.474 296 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 296 I C -0.861 175.027 176.117 -0.382 0.000 1.005 296 I CA -0.773 60.048 61.300 -0.799 0.000 1.113 296 I CB 2.184 39.427 38.000 -1.262 0.000 1.289 296 I HN -0.080 nan 8.210 nan 0.000 0.436 297 Q N 6.306 125.925 119.800 -0.302 0.000 2.423 297 Q HA 0.518 4.858 4.340 -0.000 0.000 0.278 297 Q C -2.649 173.455 176.000 0.174 0.000 1.097 297 Q CA -1.917 53.873 55.803 -0.023 0.000 0.809 297 Q CB 2.541 31.077 28.738 -0.336 0.000 1.391 297 Q HN 0.254 nan 8.270 nan 0.000 0.428 298 P HA 0.297 nan 4.420 nan 0.000 0.282 298 P C -0.705 176.791 177.300 0.327 0.000 1.249 298 P CA -0.161 63.137 63.100 0.331 0.000 0.806 298 P CB 1.419 33.275 31.700 0.261 0.000 0.984 299 S N 0.725 116.608 115.700 0.304 0.000 2.552 299 S HA 0.216 4.686 4.470 -0.000 0.000 0.272 299 S C 0.205 174.920 174.600 0.191 0.000 1.150 299 S CA -0.570 57.777 58.200 0.245 0.000 0.849 299 S CB 0.804 64.166 63.200 0.270 0.000 1.113 299 S HN 0.260 nan 8.310 nan 0.000 0.458 300 D N 1.386 121.865 120.400 0.132 0.000 2.350 300 D HA 0.087 4.727 4.640 -0.000 0.000 0.216 300 D C -0.298 176.066 176.300 0.106 0.000 0.968 300 D CA 1.105 55.171 54.000 0.110 0.000 0.894 300 D CB 0.067 40.912 40.800 0.074 0.000 0.909 300 D HN 0.490 nan 8.370 nan 0.000 0.520 301 D N 0.049 120.506 120.400 0.096 0.000 2.362 301 D HA 0.190 4.830 4.640 -0.000 0.000 0.247 301 D C -0.350 176.008 176.300 0.097 0.000 1.050 301 D CA -0.189 53.855 54.000 0.073 0.000 0.839 301 D CB 2.043 42.848 40.800 0.009 0.000 1.283 301 D HN -0.246 nan 8.370 nan 0.000 0.477 302 T N 2.486 117.103 114.554 0.104 0.000 2.733 302 T HA 0.498 4.848 4.350 -0.000 0.000 0.294 302 T C 0.335 175.010 174.700 -0.040 0.000 0.956 302 T CA -0.274 61.858 62.100 0.053 0.000 0.987 302 T CB 0.332 69.326 68.868 0.210 0.000 0.920 302 T HN 0.209 nan 8.240 nan 0.000 0.470 303 I N 3.890 124.378 120.570 -0.136 0.000 2.534 303 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 303 I C -0.718 175.277 176.117 -0.203 0.000 1.077 303 I CA -0.807 60.435 61.300 -0.095 0.000 1.051 303 I CB 2.125 40.122 38.000 -0.004 0.000 1.234 303 I HN 0.347 nan 8.210 nan 0.000 0.425 304 L N 5.948 127.032 121.223 -0.232 0.000 2.259 304 L HA 0.550 4.890 4.340 -0.000 0.000 0.288 304 L C 0.809 177.639 176.870 -0.066 0.000 1.051 304 L CA -0.149 54.502 54.840 -0.314 0.000 0.824 304 L CB 0.966 42.589 42.059 -0.726 0.000 1.206 304 L HN 0.771 nan 8.230 nan 0.000 0.429 305 G N 1.135 109.936 108.800 0.002 0.000 2.695 305 G HA2 0.115 4.075 3.960 -0.000 0.000 0.213 305 G HA3 0.115 4.075 3.960 -0.000 0.000 0.213 305 G C 0.309 175.260 174.900 0.085 0.000 1.406 305 G CA -0.209 44.927 45.100 0.059 0.000 1.049 305 G HN 0.501 nan 8.290 nan 0.000 0.573 306 D N 0.481 120.920 120.400 0.065 0.000 2.178 306 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 306 D C 2.261 178.588 176.300 0.045 0.000 0.980 306 D CA 1.294 55.329 54.000 0.058 0.000 0.842 306 D CB -0.052 40.847 40.800 0.165 0.000 0.948 306 D HN 0.456 nan 8.370 nan 0.000 0.472 307 N N 0.327 119.046 118.700 0.032 0.000 2.459 307 N HA -0.158 4.582 4.740 -0.000 0.000 0.181 307 N C 1.614 177.151 175.510 0.046 0.000 1.046 307 N CA 0.414 53.456 53.050 -0.013 0.000 0.904 307 N CB -0.760 37.637 38.487 -0.150 0.000 0.964 307 N HN 0.275 nan 8.380 nan 0.000 0.444 308 F N 1.149 121.047 119.950 -0.086 0.000 2.220 308 F HA 0.296 4.823 4.527 -0.000 0.000 0.290 308 F C 1.979 177.767 175.800 -0.019 0.000 1.080 308 F CA 0.305 58.248 58.000 -0.096 0.000 1.318 308 F CB -0.167 38.664 39.000 -0.282 0.000 1.063 308 F HN -0.086 nan 8.300 nan 0.000 0.498 309 L N 0.429 121.646 121.223 -0.010 0.000 2.191 309 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 309 L C 2.443 179.145 176.870 -0.280 0.000 1.103 309 L CA 1.021 55.773 54.840 -0.148 0.000 0.769 309 L CB -0.690 41.368 42.059 -0.001 0.000 0.908 309 L HN 0.079 nan 8.230 nan 0.000 0.438 310 R N -0.746 119.585 120.500 -0.282 0.000 2.200 310 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 310 R C 1.465 177.433 176.300 -0.553 0.000 1.127 310 R CA 0.837 56.686 56.100 -0.419 0.000 0.989 310 R CB -0.214 29.820 30.300 -0.444 0.000 0.869 310 R HN 0.529 nan 8.270 nan 0.000 0.459 311 H N -1.631 117.330 119.070 -0.183 0.000 2.549 311 H HA 0.332 4.888 4.556 -0.000 0.000 0.279 311 H C 0.048 175.225 175.328 -0.253 0.000 1.018 311 H CA 0.197 56.136 56.048 -0.182 0.000 1.175 311 H CB 0.644 30.312 29.762 -0.157 0.000 1.485 311 H HN 0.102 nan 8.280 nan 0.000 0.543 312 A N 0.507 123.174 122.820 -0.256 0.000 2.380 312 A HA 0.432 4.752 4.320 -0.000 0.000 0.315 312 A C -1.675 175.882 177.584 -0.044 0.000 1.101 312 A CA -0.643 51.288 52.037 -0.176 0.000 0.771 312 A CB 1.558 20.378 19.000 -0.300 0.000 1.287 312 A HN 0.215 nan 8.150 nan 0.000 0.436 313 Y N 1.323 121.591 120.300 -0.053 0.000 2.326 313 Y HA 0.596 5.146 4.550 -0.000 0.000 0.337 313 Y C -1.020 174.813 175.900 -0.112 0.000 1.023 313 Y CA -0.302 57.800 58.100 0.002 0.000 1.143 313 Y CB 0.990 39.511 38.460 0.101 0.000 1.183 313 Y HN 0.515 nan 8.280 nan 0.000 0.485 314 L N 6.804 127.837 121.223 -0.317 0.000 2.362 314 L HA 0.414 4.754 4.340 -0.000 0.000 0.275 314 L C -1.326 175.423 176.870 -0.201 0.000 0.998 314 L CA -0.751 53.928 54.840 -0.268 0.000 0.820 314 L CB 1.758 43.610 42.059 -0.346 0.000 1.270 314 L HN 0.532 nan 8.230 nan 0.000 0.415 315 L N 3.962 125.084 121.223 -0.168 0.000 2.301 315 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 315 L C -1.196 175.564 176.870 -0.183 0.000 1.022 315 L CA -0.118 54.672 54.840 -0.082 0.000 0.854 315 L CB 0.123 42.170 42.059 -0.020 0.000 1.226 315 L HN 0.308 nan 8.230 nan 0.000 0.429 316 Y N 3.726 123.842 120.300 -0.306 0.000 2.336 316 Y HA 0.392 4.942 4.550 -0.000 0.000 0.335 316 Y C 0.696 176.320 175.900 -0.460 0.000 1.046 316 Y CA -0.138 57.704 58.100 -0.430 0.000 1.198 316 Y CB 0.690 38.729 38.460 -0.702 0.000 1.182 316 Y HN 0.584 nan 8.280 nan 0.000 0.502 317 N N 4.261 122.862 118.700 -0.165 0.000 2.569 317 N HA 0.216 4.956 4.740 -0.000 0.000 0.254 317 N C -0.239 175.227 175.510 -0.072 0.000 1.004 317 N CA -0.189 52.786 53.050 -0.126 0.000 0.904 317 N CB 0.820 39.266 38.487 -0.068 0.000 1.165 317 N HN 0.775 nan 8.380 nan 0.000 0.513 318 L N 1.417 122.584 121.223 -0.094 0.000 2.554 318 L HA 0.097 4.437 4.340 -0.000 0.000 0.226 318 L C 0.884 177.855 176.870 0.167 0.000 1.137 318 L CA 0.371 55.209 54.840 -0.003 0.000 0.863 318 L CB 0.160 42.155 42.059 -0.106 0.000 0.985 318 L HN 0.375 nan 8.230 nan 0.000 0.451 319 D N 0.480 120.925 120.400 0.076 0.000 2.201 319 D HA -0.007 4.632 4.640 -0.000 0.000 0.209 319 D C 2.125 178.461 176.300 0.060 0.000 0.961 319 D CA 1.239 55.281 54.000 0.071 0.000 0.861 319 D CB 0.282 41.108 40.800 0.042 0.000 0.997 319 D HN 0.221 nan 8.370 nan 0.000 0.486 320 A N 0.486 123.331 122.820 0.043 0.000 2.178 320 A HA -0.013 4.307 4.320 -0.000 0.000 0.211 320 A C 0.309 177.920 177.584 0.045 0.000 1.157 320 A CA 0.049 52.104 52.037 0.030 0.000 0.780 320 A CB -0.193 18.812 19.000 0.010 0.000 0.828 320 A HN 0.135 nan 8.150 nan 0.000 0.476 321 N N 0.902 119.655 118.700 0.089 0.000 2.714 321 N HA -0.129 4.611 4.740 -0.000 0.000 0.253 321 N C -0.122 175.429 175.510 0.067 0.000 1.024 321 N CA 1.510 54.642 53.050 0.137 0.000 0.726 321 N CB -1.928 36.628 38.487 0.115 0.000 0.908 321 N HN 0.819 nan 8.380 nan 0.000 0.542 322 T N -2.572 111.993 114.554 0.018 0.000 2.906 322 T HA 0.810 5.160 4.350 -0.000 0.000 0.295 322 T C 0.098 174.739 174.700 -0.099 0.000 1.061 322 T CA -0.880 61.200 62.100 -0.033 0.000 1.000 322 T CB 2.387 71.231 68.868 -0.041 0.000 1.103 322 T HN 0.159 nan 8.240 nan 0.000 0.486 323 I N 1.902 122.375 120.570 -0.162 0.000 2.418 323 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 323 I C -0.120 175.835 176.117 -0.270 0.000 1.008 323 I CA -0.812 60.306 61.300 -0.303 0.000 1.104 323 I CB 2.109 39.822 38.000 -0.478 0.000 1.264 323 I HN 0.611 nan 8.210 nan 0.000 0.438 324 S N 6.965 122.515 115.700 -0.250 0.000 2.442 324 S HA 0.687 5.156 4.470 -0.000 0.000 0.297 324 S C -0.321 174.136 174.600 -0.237 0.000 1.131 324 S CA -0.449 57.629 58.200 -0.204 0.000 1.092 324 S CB 1.093 64.202 63.200 -0.152 0.000 0.998 324 S HN 0.361 nan 8.310 nan 0.000 0.478 325 I N 2.119 122.553 120.570 -0.227 0.000 2.647 325 I HA 0.756 4.926 4.170 -0.000 0.000 0.295 325 I C -0.387 175.626 176.117 -0.173 0.000 1.078 325 I CA -0.668 60.504 61.300 -0.212 0.000 1.048 325 I CB 2.097 39.944 38.000 -0.256 0.000 1.239 325 I HN 0.707 nan 8.210 nan 0.000 0.421 326 A N 3.914 126.647 122.820 -0.145 0.000 2.572 326 A HA 0.617 4.937 4.320 -0.000 0.000 0.295 326 A C -1.055 176.542 177.584 0.022 0.000 1.072 326 A CA -0.593 51.392 52.037 -0.087 0.000 0.691 326 A CB 1.728 20.576 19.000 -0.254 0.000 1.291 326 A HN 0.597 nan 8.150 nan 0.000 0.404 327 Q N 0.670 120.506 119.800 0.060 0.000 2.269 327 Q HA 0.265 4.605 4.340 -0.000 0.000 0.300 327 Q C -0.072 175.971 176.000 0.071 0.000 1.070 327 Q CA 0.650 56.487 55.803 0.057 0.000 0.957 327 Q CB 0.493 29.266 28.738 0.059 0.000 1.131 327 Q HN 1.018 nan 8.270 nan 0.000 0.377 328 V N 4.916 124.836 119.914 0.010 0.000 2.843 328 V HA 0.122 4.242 4.120 -0.000 0.000 0.305 328 V C -0.233 175.775 176.094 -0.144 0.000 1.065 328 V CA 0.226 62.525 62.300 -0.001 0.000 1.116 328 V CB 0.948 32.703 31.823 -0.113 0.000 0.968 328 V HN 0.844 nan 8.190 nan 0.000 0.487 329 K N 5.430 125.790 120.400 -0.066 0.000 2.450 329 K HA 0.347 4.667 4.320 -0.000 0.000 0.257 329 K C -1.743 174.861 176.600 0.007 0.000 0.953 329 K CA -0.644 55.577 56.287 -0.110 0.000 0.844 329 K CB 0.905 33.362 32.500 -0.072 0.000 1.103 329 K HN 0.663 nan 8.250 nan 0.000 0.429 330 Y N 2.192 122.592 120.300 0.167 0.000 2.531 330 Y HA 0.234 4.784 4.550 -0.000 0.000 0.347 330 Y C 0.732 176.716 175.900 0.140 0.000 1.024 330 Y CA -0.038 58.190 58.100 0.214 0.000 1.306 330 Y CB 1.228 39.764 38.460 0.126 0.000 1.149 330 Y HN 0.460 nan 8.280 nan 0.000 0.527 331 T N 0.419 115.150 114.554 0.295 0.000 2.957 331 T HA 0.228 4.578 4.350 -0.000 0.000 0.336 331 T C 0.709 175.461 174.700 0.086 0.000 1.462 331 T CA -0.195 61.983 62.100 0.131 0.000 1.073 331 T CB 0.860 69.748 68.868 0.033 0.000 1.319 331 T HN 0.624 nan 8.240 nan 0.000 0.485 332 T N 0.230 114.821 114.554 0.061 0.000 3.088 332 T HA 0.150 4.500 4.350 -0.000 0.000 0.259 332 T C 0.395 175.089 174.700 -0.011 0.000 1.122 332 T CA 0.131 62.251 62.100 0.034 0.000 1.095 332 T CB -0.313 68.577 68.868 0.036 0.000 0.930 332 T HN 0.539 nan 8.240 nan 0.000 0.508 333 D N 2.328 122.711 120.400 -0.028 0.000 2.472 333 D HA 0.353 4.993 4.640 -0.000 0.000 0.237 333 D C -0.331 175.913 176.300 -0.092 0.000 1.141 333 D CA 0.567 54.533 54.000 -0.057 0.000 0.875 333 D CB 0.882 41.641 40.800 -0.068 0.000 1.192 333 D HN 0.286 nan 8.370 nan 0.000 0.450 334 S N 0.664 116.312 115.700 -0.087 0.000 2.619 334 S HA 0.469 4.939 4.470 -0.000 0.000 0.280 334 S C -1.226 173.318 174.600 -0.093 0.000 1.150 334 S CA -0.720 57.419 58.200 -0.102 0.000 0.978 334 S CB 0.946 64.104 63.200 -0.069 0.000 1.041 334 S HN 0.228 nan 8.310 nan 0.000 0.485 335 S N 5.778 121.408 115.700 -0.116 0.000 2.652 335 S HA 0.551 5.021 4.470 -0.000 0.000 0.252 335 S C -0.940 173.610 174.600 -0.083 0.000 1.219 335 S CA -0.601 57.542 58.200 -0.095 0.000 1.151 335 S CB -0.094 63.039 63.200 -0.112 0.000 1.080 335 S HN 0.684 nan 8.310 nan 0.000 0.481 336 I N 4.368 124.910 120.570 -0.047 0.000 2.359 336 I HA 0.451 4.621 4.170 -0.000 0.000 0.294 336 I C 0.235 176.348 176.117 -0.006 0.000 0.987 336 I CA -0.437 60.851 61.300 -0.020 0.000 1.225 336 I CB 1.977 39.976 38.000 -0.001 0.000 1.366 336 I HN 0.678 nan 8.210 nan 0.000 0.466 337 S N 4.665 120.369 115.700 0.007 0.000 2.542 337 S HA 0.819 5.289 4.470 -0.000 0.000 0.293 337 S C -0.341 174.277 174.600 0.030 0.000 1.089 337 S CA -0.899 57.309 58.200 0.013 0.000 0.961 337 S CB 1.976 65.180 63.200 0.007 0.000 1.062 337 S HN 0.701 nan 8.310 nan 0.000 0.483 338 A N 1.817 124.654 122.820 0.029 0.000 2.407 338 A HA 0.659 4.979 4.320 -0.000 0.000 0.248 338 A C 0.047 177.653 177.584 0.037 0.000 1.082 338 A CA -0.444 51.615 52.037 0.038 0.000 0.785 338 A CB 0.012 19.032 19.000 0.033 0.000 1.020 338 A HN 0.929 nan 8.150 nan 0.000 0.489 339 V N 0.000 119.940 119.914 0.044 0.000 2.409 339 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 339 V CA 0.000 62.322 62.300 0.036 0.000 1.235 339 V CB 0.000 31.845 31.823 0.037 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556