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 3d46_1_H DATA FIRST_RESID 1 DATA SEQUENCE MENIMTLPKI KHVRAWFIGG ATAEKGAGGG DYHDQGGNHW IDDHIATPMS DATA SEQUENCE KYRDYEQSRQ SFGINVLGTL IVEVEAENRQ TGFAVSTAGE MGCFIVEKHL DATA SEQUENCE NRFIEGKCVS DIKLIHDQML GATMYYSGSG GLVMNTISCV DLALWDLFGK DATA SEQUENCE VVGLPVYKLL GGAVRDEIQF YATGARPDLA KEMGFIGGKM PTHWGPHDGD DATA SEQUENCE AGIRKDAAMV ADMREKCGPD FWLMLDCWMS QDVNYATKLA HACAPFNLKW DATA SEQUENCE IEECLPPQQY EGYRELKRNA PAGMMVTSGE HHGTLQSFRT LAETGIDIMQ DATA SEQUENCE PDVGWCGGLT TLVEIAALAK SRGQLVVPHG SSVYSHHAVI TFTNTPFSEF DATA SEQUENCE LMTSPDCSTL RPQFDPILLD EPVPVNGRIH KSVLDKPGFG VELNRDCHLK DATA SEQUENCE RPYSH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 2.028 122.231 120.200 0.005 0.000 2.404 2 E HA 0.209 4.559 4.350 -0.000 0.000 0.261 2 E C -0.583 176.021 176.600 0.007 0.000 1.074 2 E CA -0.006 56.398 56.400 0.005 0.000 0.917 2 E CB 0.442 30.144 29.700 0.004 0.000 0.965 2 E HN 0.440 nan 8.360 nan 0.000 0.433 3 N N 1.807 120.510 118.700 0.007 0.000 2.492 3 N HA 0.068 4.808 4.740 -0.000 0.000 0.260 3 N C 0.522 176.037 175.510 0.010 0.000 1.215 3 N CA -0.043 53.012 53.050 0.008 0.000 0.923 3 N CB 0.533 39.025 38.487 0.008 0.000 1.092 3 N HN 0.401 nan 8.380 nan 0.000 0.448 4 I N -1.318 119.260 120.570 0.013 0.000 2.938 4 I HA 0.123 4.293 4.170 -0.000 0.000 0.285 4 I C 1.015 177.142 176.117 0.016 0.000 1.182 4 I CA -0.631 60.679 61.300 0.016 0.000 1.388 4 I CB 0.493 38.506 38.000 0.023 0.000 1.390 4 I HN 0.397 nan 8.210 nan 0.000 0.600 5 M N 4.565 124.176 119.600 0.017 0.000 2.251 5 M HA 0.087 4.567 4.480 -0.000 0.000 0.343 5 M C 0.218 176.534 176.300 0.025 0.000 1.245 5 M CA 0.170 55.479 55.300 0.016 0.000 1.061 5 M CB 0.409 33.015 32.600 0.010 0.000 1.723 5 M HN 0.921 nan 8.290 nan 0.000 0.449 6 T N 4.418 118.985 114.554 0.022 0.000 2.869 6 T HA 0.545 4.894 4.350 -0.000 0.000 0.295 6 T C -0.362 174.359 174.700 0.035 0.000 0.987 6 T CA -0.837 61.278 62.100 0.025 0.000 1.109 6 T CB 0.679 69.558 68.868 0.018 0.000 0.932 6 T HN 0.683 nan 8.240 nan 0.000 0.518 7 L N 4.449 125.698 121.223 0.042 0.000 2.346 7 L HA 0.560 4.900 4.340 -0.000 0.000 0.276 7 L C -1.810 175.083 176.870 0.039 0.000 1.006 7 L CA -2.320 52.555 54.840 0.058 0.000 0.817 7 L CB 2.175 44.288 42.059 0.091 0.000 1.272 7 L HN 0.617 nan 8.230 nan 0.000 0.421 8 P HA 0.310 nan 4.420 nan 0.000 0.278 8 P C -1.181 176.128 177.300 0.015 0.000 1.258 8 P CA -0.674 62.440 63.100 0.024 0.000 0.811 8 P CB 1.273 32.990 31.700 0.029 0.000 1.063 9 K N 0.650 121.050 120.400 -0.001 0.000 2.109 9 K HA 0.452 4.772 4.320 -0.000 0.000 0.243 9 K C 0.387 176.978 176.600 -0.015 0.000 1.006 9 K CA -0.907 55.372 56.287 -0.013 0.000 0.917 9 K CB 0.647 33.134 32.500 -0.021 0.000 1.081 9 K HN 0.460 nan 8.250 nan 0.000 0.468 10 I N 2.019 122.578 120.570 -0.020 0.000 2.416 10 I HA 0.039 4.209 4.170 -0.000 0.000 0.288 10 I C 1.653 177.736 176.117 -0.055 0.000 1.051 10 I CA 0.150 61.441 61.300 -0.014 0.000 1.375 10 I CB 0.929 38.929 38.000 0.001 0.000 1.407 10 I HN 0.566 nan 8.210 nan 0.000 0.516 11 K N 5.089 125.427 120.400 -0.103 0.000 2.172 11 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 11 K C 0.194 176.555 176.600 -0.399 0.000 1.040 11 K CA 0.627 56.733 56.287 -0.302 0.000 0.974 11 K CB 0.452 32.700 32.500 -0.420 0.000 0.857 11 K HN 0.562 nan 8.250 nan 0.000 0.464 12 H N -1.009 118.096 119.070 0.059 0.000 2.928 12 H HA 0.366 4.922 4.556 -0.000 0.000 0.371 12 H C -1.551 173.834 175.328 0.096 0.000 1.186 12 H CA -0.837 55.253 56.048 0.071 0.000 1.134 12 H CB 1.881 31.667 29.762 0.040 0.000 1.824 12 H HN -0.068 nan 8.280 nan 0.000 0.554 13 V N 2.648 122.723 119.914 0.268 0.000 2.638 13 V HA 0.539 4.658 4.120 -0.000 0.000 0.306 13 V C -1.118 175.066 176.094 0.150 0.000 1.052 13 V CA -0.585 61.823 62.300 0.180 0.000 0.885 13 V CB 1.620 33.514 31.823 0.117 0.000 0.999 13 V HN 0.607 nan 8.190 nan 0.000 0.424 14 R N 4.251 124.771 120.500 0.033 0.000 2.807 14 R HA 0.891 5.230 4.340 -0.000 0.000 0.276 14 R C -0.840 175.264 176.300 -0.326 0.000 0.979 14 R CA -0.445 55.503 56.100 -0.253 0.000 0.928 14 R CB 2.062 32.033 30.300 -0.548 0.000 1.191 14 R HN 0.890 nan 8.270 nan 0.000 0.471 15 A N 2.061 124.601 122.820 -0.467 0.000 2.393 15 A HA 0.819 5.139 4.320 -0.000 0.000 0.306 15 A C -1.373 176.039 177.584 -0.288 0.000 1.050 15 A CA -0.680 51.244 52.037 -0.188 0.000 0.724 15 A CB 1.546 20.553 19.000 0.013 0.000 1.248 15 A HN 0.554 nan 8.150 nan 0.000 0.424 16 W N 0.779 122.167 121.300 0.148 0.000 3.017 16 W HA 0.694 5.354 4.660 -0.000 0.000 0.341 16 W C -0.982 175.657 176.519 0.201 0.000 1.180 16 W CA -0.503 56.909 57.345 0.111 0.000 1.097 16 W CB 2.054 31.518 29.460 0.008 0.000 1.468 16 W HN 0.805 nan 8.180 nan 0.000 0.584 17 F N 0.789 120.905 119.950 0.277 0.000 2.645 17 F HA 0.806 5.333 4.527 -0.000 0.000 0.310 17 F C -1.216 174.637 175.800 0.089 0.000 1.102 17 F CA -1.541 56.550 58.000 0.152 0.000 0.952 17 F CB 0.962 40.027 39.000 0.108 0.000 1.326 17 F HN 0.233 nan 8.300 nan 0.000 0.456 18 I N -0.096 120.603 120.570 0.216 0.000 2.994 18 I HA 0.982 5.151 4.170 -0.000 0.000 0.306 18 I C 0.165 176.422 176.117 0.233 0.000 1.195 18 I CA -0.820 60.522 61.300 0.068 0.000 1.001 18 I CB 1.767 39.779 38.000 0.020 0.000 1.244 18 I HN 1.455 nan 8.210 nan 0.000 0.437 19 G N 2.111 111.011 108.800 0.166 0.000 2.697 19 G HA2 0.363 4.322 3.960 -0.000 0.000 0.240 19 G HA3 0.363 4.322 3.960 -0.000 0.000 0.240 19 G C 0.310 175.329 174.900 0.199 0.000 1.346 19 G CA 0.075 45.267 45.100 0.154 0.000 0.887 19 G HN 2.864 nan 8.290 nan 0.000 0.569 20 G N -2.674 106.191 108.800 0.108 0.000 2.795 20 G HA2 0.383 4.343 3.960 -0.000 0.000 0.664 20 G HA3 0.383 4.343 3.960 -0.000 0.000 0.664 20 G C 1.218 176.142 174.900 0.041 0.000 1.381 20 G CA 1.245 46.377 45.100 0.054 0.000 0.853 20 G HN 2.492 nan 8.290 nan 0.000 0.545 21 A N -0.987 121.831 122.820 -0.003 0.000 2.125 21 A HA 0.261 4.581 4.320 -0.000 0.000 0.219 21 A C 2.318 179.911 177.584 0.015 0.000 1.156 21 A CA 2.967 55.002 52.037 -0.003 0.000 0.671 21 A CB -0.569 18.417 19.000 -0.025 0.000 0.794 21 A HN 2.360 nan 8.150 nan 0.000 0.459 22 T N -4.519 110.050 114.554 0.025 0.000 3.134 22 T HA 0.698 5.048 4.350 -0.000 0.000 0.260 22 T C 0.401 175.222 174.700 0.202 0.000 1.027 22 T CA 0.496 62.643 62.100 0.079 0.000 0.913 22 T CB 0.140 69.024 68.868 0.027 0.000 1.046 22 T HN 0.655 nan 8.240 nan 0.000 0.553 23 A N 0.940 123.880 122.820 0.199 0.000 3.502 23 A HA 0.736 5.055 4.320 -0.000 0.000 0.264 23 A C -1.097 176.540 177.584 0.088 0.000 1.099 23 A CA -0.845 51.290 52.037 0.163 0.000 0.690 23 A CB 0.546 19.697 19.000 0.252 0.000 1.449 23 A HN 0.325 nan 8.150 nan 0.000 0.700 24 E N 1.423 121.662 120.200 0.065 0.000 2.105 24 E HA 0.236 4.586 4.350 -0.000 0.000 0.285 24 E C -0.643 175.990 176.600 0.056 0.000 1.055 24 E CA -0.547 55.886 56.400 0.055 0.000 0.843 24 E CB 0.395 30.126 29.700 0.052 0.000 1.067 24 E HN 0.288 nan 8.360 nan 0.000 0.398 25 K N 2.480 122.907 120.400 0.044 0.000 2.448 25 K HA 0.080 4.399 4.320 -0.000 0.000 0.278 25 K C 0.755 177.375 176.600 0.032 0.000 1.009 25 K CA 0.906 57.213 56.287 0.033 0.000 0.995 25 K CB 0.896 33.407 32.500 0.020 0.000 0.917 25 K HN 0.905 nan 8.250 nan 0.000 0.481 26 G N 1.300 110.117 108.800 0.028 0.000 2.132 26 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.234 26 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.234 26 G C 0.863 175.789 174.900 0.043 0.000 0.989 26 G CA 0.397 45.514 45.100 0.029 0.000 0.676 26 G HN 0.659 nan 8.290 nan 0.000 0.522 27 A N -0.414 122.436 122.820 0.050 0.000 2.172 27 A HA 0.480 4.799 4.320 -0.000 0.000 0.216 27 A C 2.904 180.526 177.584 0.063 0.000 1.154 27 A CA 2.038 54.110 52.037 0.058 0.000 0.701 27 A CB -0.589 18.450 19.000 0.064 0.000 0.789 27 A HN 2.651 nan 8.150 nan 0.000 0.465 28 G N -1.328 107.507 108.800 0.058 0.000 2.561 28 G HA2 0.103 4.063 3.960 -0.000 0.000 0.289 28 G HA3 0.103 4.063 3.960 -0.000 0.000 0.289 28 G C 1.521 176.469 174.900 0.081 0.000 1.169 28 G CA 1.157 46.298 45.100 0.067 0.000 0.980 28 G HN 2.330 nan 8.290 nan 0.000 0.550 29 G N -1.378 107.489 108.800 0.112 0.000 2.556 29 G HA2 0.136 4.096 3.960 -0.000 0.000 0.283 29 G HA3 0.136 4.096 3.960 -0.000 0.000 0.283 29 G C 1.986 176.956 174.900 0.117 0.000 1.177 29 G CA 2.210 47.380 45.100 0.118 0.000 0.978 29 G HN 2.431 nan 8.290 nan 0.000 0.554 30 G N 0.026 108.792 108.800 -0.057 0.000 2.422 30 G HA2 0.116 4.076 3.960 -0.000 0.000 0.218 30 G HA3 0.116 4.076 3.960 -0.000 0.000 0.218 30 G C 0.727 175.553 174.900 -0.123 0.000 1.140 30 G CA 1.483 46.437 45.100 -0.244 0.000 0.775 30 G HN 0.857 nan 8.290 nan 0.000 0.545 31 D N -0.276 120.122 120.400 -0.003 0.000 2.422 31 D HA 0.182 4.821 4.640 -0.000 0.000 0.227 31 D C 0.895 177.221 176.300 0.043 0.000 1.190 31 D CA -0.796 53.247 54.000 0.072 0.000 0.905 31 D CB 0.158 41.025 40.800 0.111 0.000 1.034 31 D HN 0.298 nan 8.370 nan 0.000 0.507 32 Y N 1.708 122.084 120.300 0.127 0.000 2.228 32 Y HA -0.218 4.332 4.550 -0.000 0.000 0.285 32 Y C 1.730 177.449 175.900 -0.301 0.000 1.178 32 Y CA 1.431 59.463 58.100 -0.114 0.000 1.202 32 Y CB -0.477 37.846 38.460 -0.227 0.000 0.974 32 Y HN 0.631 nan 8.280 nan 0.000 0.527 33 H N -2.041 117.128 119.070 0.166 0.000 2.539 33 H HA 0.063 4.619 4.556 -0.000 0.000 0.269 33 H C 0.238 175.506 175.328 -0.099 0.000 0.980 33 H CA 0.193 56.210 56.048 -0.051 0.000 1.152 33 H CB 0.140 29.869 29.762 -0.055 0.000 1.407 33 H HN 0.050 nan 8.280 nan 0.000 0.564 34 D N 1.812 122.235 120.400 0.038 0.000 2.619 34 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 34 D C -0.228 176.057 176.300 -0.025 0.000 1.133 34 D CA -0.152 53.856 54.000 0.013 0.000 1.017 34 D CB -0.057 40.770 40.800 0.046 0.000 1.077 34 D HN 0.213 nan 8.370 nan 0.000 0.503 35 Q N 0.042 119.790 119.800 -0.086 0.000 2.385 35 Q HA 0.613 4.953 4.340 -0.000 0.000 0.262 35 Q C 0.722 176.706 176.000 -0.027 0.000 1.050 35 Q CA -1.018 54.729 55.803 -0.094 0.000 0.903 35 Q CB 0.924 29.459 28.738 -0.339 0.000 1.325 35 Q HN 0.321 nan 8.270 nan 0.000 0.485 36 G N -0.809 108.013 108.800 0.038 0.000 2.531 36 G HA2 0.509 4.469 3.960 -0.000 0.000 0.253 36 G HA3 0.509 4.469 3.960 -0.000 0.000 0.253 36 G C -0.079 174.853 174.900 0.054 0.000 1.439 36 G CA -0.062 45.067 45.100 0.048 0.000 1.056 36 G HN 0.486 nan 8.290 nan 0.000 0.555 37 G N -1.916 106.918 108.800 0.055 0.000 2.547 37 G HA2 0.366 4.326 3.960 -0.000 0.000 0.291 37 G HA3 0.366 4.326 3.960 -0.000 0.000 0.291 37 G C 0.257 175.203 174.900 0.077 0.000 1.211 37 G CA -0.014 45.117 45.100 0.052 0.000 0.950 37 G HN 0.698 nan 8.290 nan 0.000 0.504 38 N N -0.515 118.225 118.700 0.067 0.000 2.725 38 N HA -0.171 4.568 4.740 -0.000 0.000 0.249 38 N C -0.266 175.298 175.510 0.089 0.000 1.103 38 N CA 0.981 54.072 53.050 0.068 0.000 0.707 38 N CB -1.244 37.273 38.487 0.050 0.000 1.043 38 N HN 0.687 nan 8.380 nan 0.000 0.553 39 H N 0.497 119.572 119.070 0.009 0.000 2.467 39 H HA 0.082 4.638 4.556 -0.000 0.000 0.326 39 H C 1.481 176.785 175.328 -0.039 0.000 1.094 39 H CA -0.455 55.585 56.048 -0.013 0.000 1.253 39 H CB 0.427 30.129 29.762 -0.100 0.000 1.439 39 H HN 0.350 nan 8.280 nan 0.000 0.479 40 W N 5.462 126.833 121.300 0.119 0.000 2.350 40 W HA -0.147 4.513 4.660 -0.000 0.000 0.289 40 W C 0.970 177.629 176.519 0.232 0.000 1.215 40 W CA 0.458 57.895 57.345 0.153 0.000 1.236 40 W CB -0.859 28.651 29.460 0.083 0.000 1.130 40 W HN 0.549 nan 8.180 nan 0.000 0.541 41 I N 1.569 121.491 120.570 -1.080 0.000 3.083 41 I HA -0.204 3.966 4.170 -0.000 0.000 0.273 41 I C 0.913 176.717 176.117 -0.522 0.000 1.297 41 I CA 1.834 62.355 61.300 -1.299 0.000 1.452 41 I CB -0.405 36.805 38.000 -1.317 0.000 1.078 41 I HN -0.119 nan 8.210 nan 0.000 0.484 42 D N -0.468 119.776 120.400 -0.261 0.000 2.540 42 D HA 0.013 4.652 4.640 -0.000 0.000 0.229 42 D C -0.111 176.163 176.300 -0.043 0.000 1.250 42 D CA -0.171 53.726 54.000 -0.171 0.000 0.817 42 D CB 0.153 40.862 40.800 -0.152 0.000 1.060 42 D HN 0.047 nan 8.370 nan 0.000 0.508 43 D N 0.011 120.442 120.400 0.051 0.000 2.483 43 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 43 D C -0.344 176.107 176.300 0.251 0.000 1.173 43 D CA -0.091 53.996 54.000 0.145 0.000 0.964 43 D CB -0.666 40.248 40.800 0.191 0.000 1.046 43 D HN 0.266 nan 8.370 nan 0.000 0.517 44 H N 2.479 121.572 119.070 0.038 0.000 2.604 44 H HA -0.180 4.375 4.556 -0.000 0.000 0.321 44 H C -0.424 174.943 175.328 0.065 0.000 1.132 44 H CA -0.040 56.012 56.048 0.006 0.000 1.129 44 H CB -0.856 28.846 29.762 -0.101 0.000 1.526 44 H HN 0.317 nan 8.280 nan 0.000 0.415 45 I N 1.195 121.796 120.570 0.052 0.000 2.441 45 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 45 I C 1.352 177.451 176.117 -0.031 0.000 1.049 45 I CA 0.317 61.591 61.300 -0.043 0.000 1.381 45 I CB 0.652 38.573 38.000 -0.131 0.000 1.409 45 I HN 0.496 nan 8.210 nan 0.000 0.523 46 A N 5.857 128.679 122.820 0.004 0.000 2.477 46 A HA 0.508 4.827 4.320 -0.000 0.000 0.246 46 A C 0.571 178.262 177.584 0.178 0.000 1.078 46 A CA 0.124 52.212 52.037 0.085 0.000 0.770 46 A CB 0.002 19.072 19.000 0.118 0.000 1.011 46 A HN 0.904 nan 8.150 nan 0.000 0.494 47 T N -0.712 113.955 114.554 0.188 0.000 2.731 47 T HA 0.611 4.961 4.350 -0.000 0.000 0.300 47 T C -2.708 172.057 174.700 0.109 0.000 1.283 47 T CA -1.138 61.131 62.100 0.282 0.000 1.005 47 T CB 1.260 70.333 68.868 0.342 0.000 1.420 47 T HN 0.120 nan 8.240 nan 0.000 0.503 48 P HA 0.115 nan 4.420 nan 0.000 0.228 48 P C 1.139 178.358 177.300 -0.134 0.000 1.151 48 P CA 0.742 63.790 63.100 -0.086 0.000 0.770 48 P CB 0.041 31.649 31.700 -0.153 0.000 0.786 49 M N -1.889 117.614 119.600 -0.161 0.000 2.414 49 M HA 0.091 4.570 4.480 -0.000 0.000 0.251 49 M C 1.590 177.913 176.300 0.038 0.000 1.116 49 M CA 0.758 56.005 55.300 -0.088 0.000 1.056 49 M CB -0.933 31.431 32.600 -0.394 0.000 1.388 49 M HN -0.038 nan 8.290 nan 0.000 0.487 50 S N 1.175 116.876 115.700 0.002 0.000 2.547 50 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 50 S C 1.566 176.027 174.600 -0.231 0.000 0.980 50 S CA 0.731 58.931 58.200 -0.001 0.000 0.941 50 S CB -0.678 62.552 63.200 0.050 0.000 0.763 50 S HN 0.643 nan 8.310 nan 0.000 0.532 51 K N -0.416 119.651 120.400 -0.554 0.000 2.432 51 K HA 0.014 4.333 4.320 -0.000 0.000 0.196 51 K C -0.552 175.680 176.600 -0.613 0.000 1.038 51 K CA 0.235 55.870 56.287 -1.087 0.000 0.986 51 K CB -0.316 31.626 32.500 -0.930 0.000 0.782 51 K HN 0.400 nan 8.250 nan 0.000 0.485 52 Y N 1.975 122.188 120.300 -0.145 0.000 2.327 52 Y HA 0.240 4.790 4.550 -0.000 0.000 0.336 52 Y C 1.503 177.377 175.900 -0.043 0.000 1.035 52 Y CA -1.345 56.737 58.100 -0.030 0.000 1.165 52 Y CB 1.408 39.952 38.460 0.140 0.000 1.181 52 Y HN -0.077 nan 8.280 nan 0.000 0.494 53 R N 1.181 121.737 120.500 0.093 0.000 2.113 53 R HA -0.213 4.126 4.340 -0.000 0.000 0.244 53 R C 0.654 176.917 176.300 -0.063 0.000 1.142 53 R CA 2.299 58.413 56.100 0.023 0.000 0.953 53 R CB 0.045 30.358 30.300 0.022 0.000 0.860 53 R HN 0.760 nan 8.270 nan 0.000 0.438 54 D N -0.981 119.297 120.400 -0.204 0.000 2.348 54 D HA -0.126 4.514 4.640 -0.000 0.000 0.216 54 D C 0.259 176.173 176.300 -0.642 0.000 0.970 54 D CA 1.052 54.761 54.000 -0.484 0.000 0.889 54 D CB 0.138 40.483 40.800 -0.759 0.000 0.912 54 D HN 0.411 nan 8.370 nan 0.000 0.524 55 Y N -0.294 120.058 120.300 0.087 0.000 2.682 55 Y HA 0.222 4.772 4.550 -0.000 0.000 0.251 55 Y C 1.732 177.677 175.900 0.074 0.000 1.172 55 Y CA -0.710 57.462 58.100 0.119 0.000 1.186 55 Y CB 0.177 38.754 38.460 0.194 0.000 1.216 55 Y HN -0.103 nan 8.280 nan 0.000 0.540 56 E N 0.559 120.795 120.200 0.061 0.000 2.086 56 E HA -0.206 4.144 4.350 -0.000 0.000 0.190 56 E C 1.927 178.365 176.600 -0.270 0.000 0.975 56 E CA 1.001 57.346 56.400 -0.091 0.000 0.813 56 E CB 0.334 29.983 29.700 -0.087 0.000 0.768 56 E HN 0.317 nan 8.360 nan 0.000 0.457 57 Q N 0.764 120.479 119.800 -0.140 0.000 2.123 57 Q HA 0.025 4.365 4.340 -0.000 0.000 0.199 57 Q C 0.127 176.098 176.000 -0.049 0.000 0.966 57 Q CA 0.868 56.618 55.803 -0.089 0.000 0.845 57 Q CB 0.270 29.021 28.738 0.021 0.000 0.907 57 Q HN 0.084 nan 8.270 nan 0.000 0.439 58 S N -0.780 114.905 115.700 -0.025 0.000 2.594 58 S HA 0.431 4.901 4.470 -0.000 0.000 0.296 58 S C 0.089 174.629 174.600 -0.099 0.000 1.124 58 S CA -0.778 57.389 58.200 -0.056 0.000 1.011 58 S CB 0.904 64.075 63.200 -0.048 0.000 1.016 58 S HN 0.364 nan 8.310 nan 0.000 0.485 59 R N 2.568 122.911 120.500 -0.262 0.000 2.148 59 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 59 R C 1.915 177.646 176.300 -0.948 0.000 1.088 59 R CA 1.121 56.820 56.100 -0.668 0.000 0.985 59 R CB -0.112 29.788 30.300 -0.667 0.000 0.880 59 R HN 0.722 nan 8.270 nan 0.000 0.451 60 Q N 0.307 119.816 119.800 -0.485 0.000 2.170 60 Q HA -0.142 4.197 4.340 -0.000 0.000 0.203 60 Q C 2.224 178.065 176.000 -0.265 0.000 0.976 60 Q CA 1.925 57.514 55.803 -0.356 0.000 0.858 60 Q CB -0.045 28.577 28.738 -0.194 0.000 0.907 60 Q HN 0.354 nan 8.270 nan 0.000 0.433 61 S N 0.787 116.401 115.700 -0.144 0.000 2.399 61 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 61 S C 1.614 176.322 174.600 0.181 0.000 1.022 61 S CA 1.209 59.449 58.200 0.066 0.000 0.983 61 S CB -0.546 62.752 63.200 0.165 0.000 0.803 61 S HN 0.562 nan 8.310 nan 0.000 0.480 62 F N 0.746 120.726 119.950 0.051 0.000 2.765 62 F HA 0.624 5.151 4.527 -0.000 0.000 0.302 62 F C 1.280 176.984 175.800 -0.160 0.000 1.111 62 F CA -0.605 57.260 58.000 -0.225 0.000 1.359 62 F CB -0.623 38.138 39.000 -0.398 0.000 1.097 62 F HN 0.326 nan 8.300 nan 0.000 0.577 63 G N 1.653 110.307 108.800 -0.243 0.000 2.173 63 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.174 63 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.174 63 G C 0.660 175.449 174.900 -0.185 0.000 1.025 63 G CA 0.139 45.153 45.100 -0.142 0.000 0.706 63 G HN 0.575 nan 8.290 nan 0.000 0.499 64 I N 0.496 120.763 120.570 -0.506 0.000 3.083 64 I HA -0.047 4.122 4.170 -0.000 0.000 0.273 64 I C 1.698 177.741 176.117 -0.123 0.000 1.297 64 I CA 1.555 62.661 61.300 -0.324 0.000 1.452 64 I CB 0.061 37.668 38.000 -0.655 0.000 1.078 64 I HN 0.398 nan 8.210 nan 0.000 0.484 65 N N 0.019 118.645 118.700 -0.123 0.000 2.204 65 N HA -0.044 4.696 4.740 -0.000 0.000 0.219 65 N C 1.244 176.744 175.510 -0.017 0.000 1.151 65 N CA 0.658 53.687 53.050 -0.036 0.000 0.867 65 N CB -0.507 37.947 38.487 -0.054 0.000 1.043 65 N HN 0.284 nan 8.380 nan 0.000 0.516 66 V N -1.697 118.201 119.914 -0.027 0.000 2.667 66 V HA 0.010 4.130 4.120 -0.000 0.000 0.252 66 V C 1.886 177.965 176.094 -0.026 0.000 1.065 66 V CA 0.872 63.158 62.300 -0.025 0.000 1.083 66 V CB -0.724 31.081 31.823 -0.030 0.000 0.692 66 V HN 0.154 nan 8.190 nan 0.000 0.468 67 L N 0.957 122.172 121.223 -0.012 0.000 2.068 67 L HA 0.442 4.782 4.340 -0.000 0.000 0.204 67 L C 1.761 178.632 176.870 0.003 0.000 1.076 67 L CA 1.040 55.867 54.840 -0.021 0.000 0.753 67 L CB -1.244 40.809 42.059 -0.010 0.000 0.910 67 L HN 0.661 nan 8.230 nan 0.000 0.439 68 G N -0.020 108.810 108.800 0.049 0.000 2.642 68 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 68 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 68 G C -0.225 174.739 174.900 0.107 0.000 1.338 68 G CA -0.312 44.843 45.100 0.091 0.000 0.883 68 G HN 0.124 nan 8.290 nan 0.000 0.570 69 T N 0.795 115.435 114.554 0.143 0.000 2.799 69 T HA 0.524 4.873 4.350 -0.000 0.000 0.286 69 T C 0.123 174.935 174.700 0.187 0.000 0.973 69 T CA 0.047 62.224 62.100 0.128 0.000 1.035 69 T CB 1.524 70.448 68.868 0.094 0.000 0.932 69 T HN 1.063 nan 8.240 nan 0.000 0.469 70 L N 4.501 125.812 121.223 0.147 0.000 2.309 70 L HA 0.726 5.066 4.340 -0.000 0.000 0.282 70 L C -1.309 175.668 176.870 0.179 0.000 1.036 70 L CA -0.416 54.536 54.840 0.186 0.000 0.806 70 L CB 0.615 42.758 42.059 0.140 0.000 1.220 70 L HN 0.542 nan 8.230 nan 0.000 0.429 71 I N 5.379 126.108 120.570 0.265 0.000 2.466 71 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 71 I C -0.860 175.483 176.117 0.378 0.000 1.026 71 I CA -0.391 61.097 61.300 0.312 0.000 1.078 71 I CB 2.070 40.273 38.000 0.338 0.000 1.249 71 I HN 0.277 nan 8.210 nan 0.000 0.429 72 V N 5.591 125.704 119.914 0.332 0.000 2.448 72 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 72 V C -0.351 175.977 176.094 0.390 0.000 1.025 72 V CA -0.626 61.853 62.300 0.298 0.000 0.859 72 V CB 1.841 33.772 31.823 0.181 0.000 0.988 72 V HN 0.732 nan 8.190 nan 0.000 0.431 73 E N 3.512 123.963 120.200 0.418 0.000 2.210 73 E HA 0.661 5.011 4.350 -0.000 0.000 0.266 73 E C -1.801 174.982 176.600 0.305 0.000 0.883 73 E CA -0.496 56.167 56.400 0.438 0.000 0.761 73 E CB 2.283 32.328 29.700 0.575 0.000 1.156 73 E HN 0.464 nan 8.360 nan 0.000 0.412 74 V N 4.032 124.106 119.914 0.267 0.000 2.459 74 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 74 V C -0.261 175.952 176.094 0.199 0.000 1.029 74 V CA -0.648 61.774 62.300 0.204 0.000 0.874 74 V CB 1.574 33.492 31.823 0.159 0.000 0.985 74 V HN 0.708 nan 8.190 nan 0.000 0.438 75 E N 2.987 123.299 120.200 0.187 0.000 2.158 75 E HA 0.712 5.062 4.350 -0.000 0.000 0.271 75 E C -0.367 176.292 176.600 0.100 0.000 0.911 75 E CA -0.563 55.937 56.400 0.167 0.000 0.767 75 E CB 1.857 31.692 29.700 0.224 0.000 1.120 75 E HN 0.854 nan 8.360 nan 0.000 0.405 76 A N 3.540 126.409 122.820 0.082 0.000 2.257 76 A HA 0.187 4.507 4.320 -0.000 0.000 0.289 76 A C 0.869 178.464 177.584 0.019 0.000 1.095 76 A CA -0.391 51.672 52.037 0.043 0.000 0.836 76 A CB 0.549 19.583 19.000 0.056 0.000 1.111 76 A HN 0.823 nan 8.150 nan 0.000 0.497 77 E N 0.886 121.083 120.200 -0.006 0.000 2.265 77 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 77 E C 0.699 177.306 176.600 0.011 0.000 0.996 77 E CA 1.275 57.665 56.400 -0.016 0.000 0.832 77 E CB -0.125 29.562 29.700 -0.021 0.000 0.756 77 E HN 0.750 nan 8.360 nan 0.000 0.491 78 N N 0.030 118.745 118.700 0.025 0.000 2.313 78 N HA -0.020 4.720 4.740 -0.000 0.000 0.207 78 N C 0.062 175.597 175.510 0.042 0.000 1.141 78 N CA 0.014 53.083 53.050 0.031 0.000 0.830 78 N CB 0.341 38.846 38.487 0.030 0.000 1.008 78 N HN -0.168 nan 8.380 nan 0.000 0.481 79 R N -1.561 118.971 120.500 0.052 0.000 3.922 79 R HA -0.187 4.153 4.340 -0.000 0.000 0.447 79 R C -0.422 175.925 176.300 0.078 0.000 1.035 79 R CA 1.164 57.306 56.100 0.069 0.000 1.289 79 R CB -2.345 27.991 30.300 0.060 0.000 1.906 79 R HN 0.547 nan 8.270 nan 0.000 0.540 80 Q N 0.574 120.418 119.800 0.074 0.000 2.394 80 Q HA 0.384 4.723 4.340 -0.000 0.000 0.248 80 Q C 0.473 176.540 176.000 0.112 0.000 0.992 80 Q CA 0.931 56.785 55.803 0.084 0.000 0.888 80 Q CB 1.105 29.888 28.738 0.074 0.000 1.257 80 Q HN 0.360 nan 8.270 nan 0.000 0.462 81 T N -2.078 112.556 114.554 0.134 0.000 2.901 81 T HA 0.828 5.178 4.350 -0.000 0.000 0.293 81 T C -0.287 174.547 174.700 0.222 0.000 1.084 81 T CA -0.767 61.440 62.100 0.178 0.000 1.008 81 T CB 2.018 70.998 68.868 0.186 0.000 1.170 81 T HN 0.642 nan 8.240 nan 0.000 0.509 82 G N 0.496 109.458 108.800 0.271 0.000 2.659 82 G HA2 0.763 4.723 3.960 -0.000 0.000 0.296 82 G HA3 0.763 4.723 3.960 -0.000 0.000 0.296 82 G C -1.486 173.666 174.900 0.421 0.000 1.369 82 G CA -1.098 44.191 45.100 0.314 0.000 0.937 82 G HN 1.137 nan 8.290 nan 0.000 0.485 83 F N -0.598 119.487 119.950 0.224 0.000 2.745 83 F HA 0.924 5.450 4.527 -0.000 0.000 0.316 83 F C -0.558 175.365 175.800 0.204 0.000 1.155 83 F CA -0.991 57.131 58.000 0.204 0.000 0.937 83 F CB 1.418 40.527 39.000 0.181 0.000 1.361 83 F HN 1.135 nan 8.300 nan 0.000 0.472 84 A N 0.735 123.540 122.820 -0.026 0.000 2.599 84 A HA 0.809 5.128 4.320 -0.000 0.000 0.290 84 A C -1.605 175.935 177.584 -0.073 0.000 1.101 84 A CA -0.239 51.611 52.037 -0.310 0.000 0.674 84 A CB 1.277 19.993 19.000 -0.473 0.000 1.277 84 A HN 2.184 nan 8.150 nan 0.000 0.419 85 V N -2.000 117.746 119.914 -0.281 0.000 3.040 85 V HA 1.017 5.137 4.120 -0.000 0.000 0.312 85 V C -0.273 175.628 176.094 -0.322 0.000 1.115 85 V CA 0.171 62.361 62.300 -0.183 0.000 0.998 85 V CB 1.298 33.018 31.823 -0.172 0.000 1.042 85 V HN 1.951 nan 8.190 nan 0.000 0.433 86 S N 0.848 116.463 115.700 -0.142 0.000 2.755 86 S HA 0.660 5.130 4.470 -0.000 0.000 0.286 86 S C -0.771 173.886 174.600 0.095 0.000 1.207 86 S CA -0.024 58.170 58.200 -0.009 0.000 0.892 86 S CB 1.837 65.089 63.200 0.087 0.000 1.240 86 S HN 1.119 nan 8.310 nan 0.000 0.525 87 T N 1.771 116.468 114.554 0.238 0.000 2.770 87 T HA 0.751 5.101 4.350 -0.000 0.000 0.297 87 T C 0.393 175.129 174.700 0.060 0.000 0.997 87 T CA 0.306 62.499 62.100 0.154 0.000 0.949 87 T CB 0.948 69.932 68.868 0.193 0.000 0.941 87 T HN 1.032 nan 8.240 nan 0.000 0.457 88 A N 2.400 125.252 122.820 0.053 0.000 2.031 88 A HA 0.598 4.918 4.320 -0.000 0.000 0.159 88 A C 1.256 178.847 177.584 0.012 0.000 2.021 88 A CA 0.640 52.693 52.037 0.026 0.000 1.557 88 A CB -0.747 18.282 19.000 0.048 0.000 1.617 88 A HN 1.540 nan 8.150 nan 0.000 0.297 89 G N 0.462 109.293 108.800 0.051 0.000 2.596 89 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.295 89 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.295 89 G C 0.838 175.670 174.900 -0.114 0.000 1.240 89 G CA 1.466 46.566 45.100 0.001 0.000 0.985 89 G HN 0.991 nan 8.290 nan 0.000 0.555 90 E N -0.322 119.536 120.200 -0.572 0.000 2.070 90 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 90 E C 2.839 179.453 176.600 0.024 0.000 1.004 90 E CA 1.908 58.030 56.400 -0.463 0.000 0.805 90 E CB -0.194 29.071 29.700 -0.726 0.000 0.744 90 E HN 0.559 nan 8.360 nan 0.000 0.451 91 M N -0.386 119.199 119.600 -0.025 0.000 2.159 91 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 91 M C 2.323 178.688 176.300 0.109 0.000 1.063 91 M CA 1.416 56.740 55.300 0.039 0.000 1.110 91 M CB -0.212 32.362 32.600 -0.043 0.000 1.374 91 M HN 0.268 nan 8.290 nan 0.000 0.411 92 G N -0.483 108.371 108.800 0.089 0.000 2.422 92 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 92 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 92 G C 1.473 176.464 174.900 0.151 0.000 1.146 92 G CA 0.942 46.111 45.100 0.115 0.000 0.769 92 G HN 0.469 nan 8.290 nan 0.000 0.547 93 C N -0.281 119.142 119.300 0.205 0.000 2.425 93 C HA 0.032 4.491 4.460 -0.000 0.000 0.277 93 C C 2.394 177.482 174.990 0.164 0.000 1.280 93 C CA 0.610 59.778 59.018 0.250 0.000 1.744 93 C CB -1.220 26.764 27.740 0.408 0.000 1.989 93 C HN 0.491 nan 8.230 nan 0.000 0.491 94 F N 1.746 121.635 119.950 -0.102 0.000 2.069 94 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 94 F C 2.197 177.841 175.800 -0.260 0.000 1.113 94 F CA 1.724 59.369 58.000 -0.591 0.000 1.214 94 F CB -0.269 38.393 39.000 -0.563 0.000 0.978 94 F HN 0.044 nan 8.300 nan 0.000 0.474 95 I N 0.084 120.791 120.570 0.229 0.000 2.163 95 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 95 I C 2.460 178.611 176.117 0.057 0.000 1.085 95 I CA 1.234 62.668 61.300 0.223 0.000 1.347 95 I CB -1.607 36.537 38.000 0.241 0.000 1.044 95 I HN 0.091 nan 8.210 nan 0.000 0.408 96 V N 0.822 120.745 119.914 0.015 0.000 2.270 96 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 96 V C 2.461 178.462 176.094 -0.155 0.000 1.043 96 V CA 1.582 63.862 62.300 -0.034 0.000 1.014 96 V CB -0.575 31.254 31.823 0.010 0.000 0.645 96 V HN 0.394 nan 8.190 nan 0.000 0.447 97 E N -0.055 120.032 120.200 -0.189 0.000 2.216 97 E HA -0.099 4.250 4.350 -0.000 0.000 0.192 97 E C 1.778 178.128 176.600 -0.416 0.000 0.988 97 E CA 0.637 56.866 56.400 -0.285 0.000 0.834 97 E CB -0.021 29.644 29.700 -0.059 0.000 0.772 97 E HN 0.457 nan 8.360 nan 0.000 0.479 98 K N -0.741 119.369 120.400 -0.484 0.000 2.358 98 K HA 0.127 4.447 4.320 -0.000 0.000 0.200 98 K C 1.123 177.560 176.600 -0.272 0.000 1.030 98 K CA 0.250 56.219 56.287 -0.530 0.000 1.097 98 K CB 0.841 32.676 32.500 -1.108 0.000 0.862 98 K HN 0.323 nan 8.250 nan 0.000 0.534 99 H N -0.822 118.087 119.070 -0.267 0.000 1.985 99 H HA 0.224 4.780 4.556 -0.000 0.000 0.159 99 H C 1.575 176.844 175.328 -0.099 0.000 1.010 99 H CA -0.057 55.928 56.048 -0.106 0.000 1.075 99 H CB 0.401 30.214 29.762 0.084 0.000 0.963 99 H HN -0.148 nan 8.280 nan 0.000 0.330 100 L N 2.555 123.753 121.223 -0.040 0.000 2.191 100 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 100 L C 2.232 179.053 176.870 -0.081 0.000 1.103 100 L CA 1.183 56.015 54.840 -0.014 0.000 0.769 100 L CB -0.640 41.426 42.059 0.012 0.000 0.908 100 L HN 0.534 nan 8.230 nan 0.000 0.438 101 N N 2.244 120.826 118.700 -0.197 0.000 2.192 101 N HA -0.283 4.457 4.740 -0.000 0.000 0.188 101 N C 1.791 177.164 175.510 -0.229 0.000 1.013 101 N CA 1.826 54.735 53.050 -0.234 0.000 0.863 101 N CB -0.560 37.614 38.487 -0.522 0.000 0.990 101 N HN 0.554 nan 8.380 nan 0.000 0.430 102 R N -0.400 119.869 120.500 -0.385 0.000 2.193 102 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 102 R C 0.966 176.988 176.300 -0.463 0.000 1.110 102 R CA 1.129 56.951 56.100 -0.463 0.000 0.988 102 R CB -0.568 29.361 30.300 -0.618 0.000 0.871 102 R HN 0.177 nan 8.270 nan 0.000 0.458 103 F N 0.522 120.447 119.950 -0.042 0.000 2.698 103 F HA 0.308 4.835 4.527 -0.000 0.000 0.295 103 F C 1.875 177.651 175.800 -0.041 0.000 1.124 103 F CA -0.202 57.773 58.000 -0.042 0.000 1.426 103 F CB 0.009 38.972 39.000 -0.062 0.000 1.120 103 F HN -0.114 nan 8.300 nan 0.000 0.583 104 I N -0.401 120.222 120.570 0.088 0.000 2.385 104 I HA -0.047 4.123 4.170 -0.000 0.000 0.244 104 I C 0.599 176.731 176.117 0.025 0.000 1.089 104 I CA 0.439 61.771 61.300 0.054 0.000 1.410 104 I CB -0.327 37.701 38.000 0.047 0.000 1.117 104 I HN -0.111 nan 8.210 nan 0.000 0.429 105 E N 1.233 121.440 120.200 0.013 0.000 2.376 105 E HA 0.234 4.583 4.350 -0.000 0.000 0.266 105 E C 0.820 177.415 176.600 -0.008 0.000 1.009 105 E CA 0.708 57.113 56.400 0.009 0.000 0.902 105 E CB 0.511 30.232 29.700 0.035 0.000 0.972 105 E HN 0.496 nan 8.360 nan 0.000 0.439 106 G N 2.636 111.425 108.800 -0.019 0.000 2.234 106 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.235 106 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.235 106 G C 0.300 175.189 174.900 -0.018 0.000 0.997 106 G CA -0.268 44.819 45.100 -0.021 0.000 0.623 106 G HN 0.344 nan 8.290 nan 0.000 0.514 107 K N 0.295 120.686 120.400 -0.015 0.000 2.120 107 K HA 0.496 4.815 4.320 -0.000 0.000 0.245 107 K C 0.781 177.357 176.600 -0.039 0.000 1.024 107 K CA -0.165 56.107 56.287 -0.025 0.000 0.906 107 K CB 1.042 33.526 32.500 -0.026 0.000 1.051 107 K HN 0.387 nan 8.250 nan 0.000 0.491 108 C N 1.147 120.414 119.300 -0.056 0.000 2.604 108 C HA 0.098 4.558 4.460 -0.000 0.000 0.396 108 C C 2.316 177.246 174.990 -0.101 0.000 1.282 108 C CA -0.542 58.438 59.018 -0.063 0.000 2.292 108 C CB -0.224 27.473 27.740 -0.071 0.000 2.633 108 C HN 0.609 nan 8.230 nan 0.000 0.620 109 V N 3.103 122.975 119.914 -0.070 0.000 2.867 109 V HA -0.040 4.079 4.120 -0.000 0.000 0.260 109 V C 1.845 177.726 176.094 -0.354 0.000 1.099 109 V CA 2.256 64.504 62.300 -0.087 0.000 1.122 109 V CB -1.342 30.527 31.823 0.077 0.000 0.708 109 V HN 1.016 nan 8.190 nan 0.000 0.490 110 S N -0.815 114.614 115.700 -0.451 0.000 2.558 110 S HA 0.036 4.506 4.470 -0.000 0.000 0.217 110 S C 0.892 175.133 174.600 -0.598 0.000 0.975 110 S CA 0.321 57.989 58.200 -0.886 0.000 0.912 110 S CB -0.416 62.433 63.200 -0.585 0.000 0.776 110 S HN 0.553 nan 8.310 nan 0.000 0.526 111 D N 1.949 122.131 120.400 -0.363 0.000 2.841 111 D HA 0.272 4.912 4.640 -0.000 0.000 0.244 111 D C 1.141 177.284 176.300 -0.261 0.000 1.228 111 D CA -0.015 53.836 54.000 -0.247 0.000 0.872 111 D CB -0.269 40.446 40.800 -0.141 0.000 1.082 111 D HN 0.486 nan 8.370 nan 0.000 0.457 112 I N 0.101 120.421 120.570 -0.417 0.000 2.142 112 I HA -0.282 3.887 4.170 -0.000 0.000 0.240 112 I C 2.265 178.266 176.117 -0.193 0.000 1.078 112 I CA 1.067 62.120 61.300 -0.412 0.000 1.343 112 I CB -0.076 37.409 38.000 -0.858 0.000 1.046 112 I HN -0.041 nan 8.210 nan 0.000 0.405 113 K N 0.366 120.675 120.400 -0.151 0.000 2.097 113 K HA -0.192 4.127 4.320 -0.000 0.000 0.206 113 K C 2.081 178.692 176.600 0.018 0.000 1.049 113 K CA 1.181 57.462 56.287 -0.009 0.000 0.933 113 K CB -0.268 32.233 32.500 0.002 0.000 0.717 113 K HN 0.145 nan 8.250 nan 0.000 0.442 114 L N 1.563 122.763 121.223 -0.038 0.000 2.017 114 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 114 L C 1.894 178.745 176.870 -0.032 0.000 1.073 114 L CA 1.567 56.387 54.840 -0.033 0.000 0.745 114 L CB -0.296 41.735 42.059 -0.046 0.000 0.894 114 L HN 0.113 nan 8.230 nan 0.000 0.432 115 I N -0.965 119.589 120.570 -0.028 0.000 2.226 115 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 115 I C 2.524 178.625 176.117 -0.026 0.000 1.100 115 I CA 1.542 62.834 61.300 -0.013 0.000 1.374 115 I CB -0.515 37.486 38.000 0.002 0.000 1.057 115 I HN 0.450 nan 8.210 nan 0.000 0.413 116 H N 0.867 119.893 119.070 -0.073 0.000 2.319 116 H HA -0.256 4.299 4.556 -0.000 0.000 0.299 116 H C 1.882 177.158 175.328 -0.088 0.000 1.092 116 H CA 2.374 58.390 56.048 -0.052 0.000 1.302 116 H CB -0.190 29.573 29.762 0.001 0.000 1.373 116 H HN 0.296 nan 8.280 nan 0.000 0.497 117 D N -0.668 119.695 120.400 -0.062 0.000 2.144 117 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 117 D C 2.074 178.229 176.300 -0.242 0.000 0.984 117 D CA 1.283 55.203 54.000 -0.133 0.000 0.834 117 D CB 0.010 40.778 40.800 -0.053 0.000 0.955 117 D HN 0.551 nan 8.370 nan 0.000 0.465 118 Q N -0.736 118.890 119.800 -0.291 0.000 2.119 118 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 118 Q C 2.320 177.852 176.000 -0.780 0.000 0.972 118 Q CA 0.892 56.372 55.803 -0.539 0.000 0.847 118 Q CB -0.079 28.316 28.738 -0.572 0.000 0.903 118 Q HN 0.448 nan 8.270 nan 0.000 0.433 119 M N 0.270 119.534 119.600 -0.561 0.000 2.117 119 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 119 M C 2.152 178.213 176.300 -0.399 0.000 1.065 119 M CA 1.386 56.407 55.300 -0.465 0.000 1.114 119 M CB -0.285 32.154 32.600 -0.269 0.000 1.361 119 M HN 0.223 nan 8.290 nan 0.000 0.408 120 L N -0.546 120.449 121.223 -0.380 0.000 2.017 120 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 120 L C 2.714 179.449 176.870 -0.225 0.000 1.073 120 L CA 1.391 56.053 54.840 -0.297 0.000 0.745 120 L CB -1.220 40.666 42.059 -0.288 0.000 0.894 120 L HN 0.397 nan 8.230 nan 0.000 0.432 121 G N -0.615 108.049 108.800 -0.227 0.000 2.408 121 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 121 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 121 G C 1.698 176.545 174.900 -0.088 0.000 1.150 121 G CA 0.717 45.731 45.100 -0.144 0.000 0.776 121 G HN 0.460 nan 8.290 nan 0.000 0.542 122 A N 0.403 123.120 122.820 -0.171 0.000 2.067 122 A HA 0.136 4.455 4.320 -0.000 0.000 0.217 122 A C 2.388 180.115 177.584 0.237 0.000 1.156 122 A CA 2.185 54.257 52.037 0.059 0.000 0.683 122 A CB -0.407 18.569 19.000 -0.040 0.000 0.808 122 A HN 0.502 nan 8.150 nan 0.000 0.455 123 T N -4.223 110.285 114.554 -0.077 0.000 3.054 123 T HA 0.198 4.548 4.350 -0.000 0.000 0.255 123 T C 1.550 175.968 174.700 -0.470 0.000 1.035 123 T CA 0.568 62.421 62.100 -0.412 0.000 0.941 123 T CB -0.256 68.226 68.868 -0.643 0.000 1.026 123 T HN 0.276 nan 8.240 nan 0.000 0.533 124 M N 1.597 121.104 119.600 -0.156 0.000 2.195 124 M HA -0.137 4.342 4.480 -0.000 0.000 0.260 124 M C 1.935 178.218 176.300 -0.027 0.000 1.066 124 M CA 1.898 57.144 55.300 -0.090 0.000 1.089 124 M CB -0.321 32.275 32.600 -0.006 0.000 1.377 124 M HN 0.627 nan 8.290 nan 0.000 0.411 125 Y N -0.692 119.616 120.300 0.012 0.000 2.571 125 Y HA -0.135 4.415 4.550 -0.000 0.000 0.294 125 Y C 1.119 177.117 175.900 0.164 0.000 1.141 125 Y CA 0.890 59.043 58.100 0.088 0.000 1.308 125 Y CB -0.975 37.561 38.460 0.127 0.000 1.002 125 Y HN 0.508 nan 8.280 nan 0.000 0.551 126 Y N -1.661 118.365 120.300 -0.457 0.000 2.729 126 Y HA 0.371 4.921 4.550 -0.000 0.000 0.266 126 Y C 1.588 177.364 175.900 -0.206 0.000 1.064 126 Y CA -0.262 57.632 58.100 -0.344 0.000 1.251 126 Y CB -0.562 37.584 38.460 -0.524 0.000 1.379 126 Y HN 0.065 nan 8.280 nan 0.000 0.569 127 S N 0.104 115.542 115.700 -0.436 0.000 2.461 127 S HA 0.224 4.694 4.470 -0.000 0.000 0.228 127 S C 1.929 176.449 174.600 -0.132 0.000 1.005 127 S CA 0.704 58.712 58.200 -0.320 0.000 0.942 127 S CB -0.756 62.238 63.200 -0.343 0.000 0.776 127 S HN 1.280 nan 8.310 nan 0.000 0.514 128 G N 1.759 110.505 108.800 -0.089 0.000 2.187 128 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.261 128 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.261 128 G C 0.598 175.477 174.900 -0.036 0.000 1.000 128 G CA 0.966 46.038 45.100 -0.046 0.000 0.718 128 G HN 1.956 nan 8.290 nan 0.000 0.519 129 S N -4.266 111.409 115.700 -0.041 0.000 3.358 129 S HA 0.198 4.667 4.470 -0.000 0.000 0.309 129 S C 1.710 176.324 174.600 0.022 0.000 1.247 129 S CA 1.806 60.003 58.200 -0.004 0.000 0.961 129 S CB -1.565 61.649 63.200 0.023 0.000 1.074 129 S HN 2.881 nan 8.310 nan 0.000 0.625 130 G N -1.449 107.350 108.800 -0.001 0.000 2.349 130 G HA2 0.715 4.675 3.960 -0.000 0.000 0.294 130 G HA3 0.715 4.675 3.960 -0.000 0.000 0.294 130 G C 0.324 175.215 174.900 -0.016 0.000 1.380 130 G CA 0.855 45.969 45.100 0.022 0.000 0.811 130 G HN 2.278 nan 8.290 nan 0.000 0.519 131 G N -1.021 107.769 108.800 -0.018 0.000 2.598 131 G HA2 0.108 4.068 3.960 -0.000 0.000 0.244 131 G HA3 0.108 4.068 3.960 -0.000 0.000 0.244 131 G C 1.200 176.055 174.900 -0.075 0.000 1.302 131 G CA 0.552 45.604 45.100 -0.080 0.000 0.903 131 G HN 2.169 nan 8.290 nan 0.000 0.575 132 L N 0.225 121.397 121.223 -0.085 0.000 2.040 132 L HA -0.213 4.127 4.340 -0.000 0.000 0.228 132 L C 3.130 179.993 176.870 -0.012 0.000 1.092 132 L CA 3.598 58.406 54.840 -0.054 0.000 0.805 132 L CB -1.032 41.003 42.059 -0.041 0.000 0.905 132 L HN 0.980 nan 8.230 nan 0.000 0.443 133 V N -1.051 118.857 119.914 -0.010 0.000 2.343 133 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 133 V C 2.468 178.547 176.094 -0.026 0.000 1.051 133 V CA 2.044 64.334 62.300 -0.017 0.000 1.036 133 V CB -0.665 31.096 31.823 -0.102 0.000 0.654 133 V HN 0.592 nan 8.190 nan 0.000 0.451 134 M N 0.916 120.507 119.600 -0.014 0.000 2.229 134 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 134 M C 1.780 178.136 176.300 0.093 0.000 1.063 134 M CA 1.505 56.825 55.300 0.033 0.000 1.114 134 M CB -0.908 31.733 32.600 0.068 0.000 1.387 134 M HN 0.321 nan 8.290 nan 0.000 0.420 135 N N -0.717 118.038 118.700 0.090 0.000 2.166 135 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 135 N C 1.560 177.142 175.510 0.121 0.000 1.019 135 N CA 1.996 55.138 53.050 0.154 0.000 0.856 135 N CB -0.852 37.674 38.487 0.065 0.000 0.993 135 N HN 0.404 nan 8.380 nan 0.000 0.426 136 T N 1.456 116.056 114.554 0.076 0.000 2.737 136 T HA 0.053 4.403 4.350 -0.000 0.000 0.265 136 T C 2.086 176.825 174.700 0.064 0.000 1.038 136 T CA 0.610 62.752 62.100 0.071 0.000 1.144 136 T CB -0.191 68.719 68.868 0.069 0.000 0.866 136 T HN 0.161 nan 8.240 nan 0.000 0.434 137 I N 1.259 121.856 120.570 0.046 0.000 2.208 137 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 137 I C 2.689 178.869 176.117 0.105 0.000 1.097 137 I CA 0.996 62.319 61.300 0.039 0.000 1.363 137 I CB -0.389 37.598 38.000 -0.021 0.000 1.051 137 I HN 0.190 nan 8.210 nan 0.000 0.413 138 S N -0.171 115.604 115.700 0.124 0.000 2.370 138 S HA -0.253 4.217 4.470 -0.000 0.000 0.226 138 S C 2.172 176.811 174.600 0.064 0.000 1.033 138 S CA 1.510 59.790 58.200 0.134 0.000 1.011 138 S CB -0.672 62.618 63.200 0.151 0.000 0.852 138 S HN 0.582 nan 8.310 nan 0.000 0.457 139 C N 1.375 120.699 119.300 0.040 0.000 2.429 139 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 139 C C 2.627 177.629 174.990 0.021 0.000 1.262 139 C CA 0.745 59.750 59.018 -0.023 0.000 1.733 139 C CB -1.305 26.444 27.740 0.015 0.000 2.010 139 C HN 0.411 nan 8.230 nan 0.000 0.483 140 V N 0.661 120.617 119.914 0.070 0.000 2.307 140 V HA -0.195 3.924 4.120 -0.000 0.000 0.245 140 V C 2.172 178.336 176.094 0.117 0.000 1.045 140 V CA 2.606 64.961 62.300 0.091 0.000 1.024 140 V CB -0.864 31.008 31.823 0.082 0.000 0.651 140 V HN 0.597 nan 8.190 nan 0.000 0.449 141 D N -0.035 120.457 120.400 0.155 0.000 2.123 141 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 141 D C 2.037 178.521 176.300 0.308 0.000 0.992 141 D CA 1.524 55.659 54.000 0.223 0.000 0.833 141 D CB -0.151 40.816 40.800 0.280 0.000 0.954 141 D HN 0.384 nan 8.370 nan 0.000 0.455 142 L N -0.091 121.253 121.223 0.203 0.000 2.093 142 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 142 L C 2.607 179.654 176.870 0.295 0.000 1.085 142 L CA 1.020 55.986 54.840 0.209 0.000 0.755 142 L CB -0.525 41.345 42.059 -0.315 0.000 0.904 142 L HN 0.098 nan 8.230 nan 0.000 0.435 143 A N 0.117 123.028 122.820 0.151 0.000 1.933 143 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 143 A C 2.253 179.967 177.584 0.216 0.000 1.175 143 A CA 1.338 53.484 52.037 0.182 0.000 0.628 143 A CB -0.594 18.507 19.000 0.168 0.000 0.814 143 A HN 0.353 nan 8.150 nan 0.000 0.444 144 L N -2.808 118.516 121.223 0.168 0.000 2.056 144 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 144 L C 2.580 179.497 176.870 0.079 0.000 1.078 144 L CA 1.254 56.132 54.840 0.062 0.000 0.749 144 L CB -0.499 41.519 42.059 -0.068 0.000 0.901 144 L HN 0.598 nan 8.230 nan 0.000 0.433 145 W N 0.574 121.988 121.300 0.190 0.000 2.363 145 W HA -0.216 4.443 4.660 -0.000 0.000 0.296 145 W C 2.368 178.933 176.519 0.077 0.000 1.212 145 W CA 1.281 58.730 57.345 0.174 0.000 1.260 145 W CB -0.204 29.380 29.460 0.206 0.000 1.131 145 W HN 0.223 nan 8.180 nan 0.000 0.530 146 D N 0.029 120.668 120.400 0.399 0.000 2.097 146 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 146 D C 2.043 178.444 176.300 0.168 0.000 0.989 146 D CA 1.361 55.502 54.000 0.236 0.000 0.827 146 D CB -0.356 40.662 40.800 0.363 0.000 0.966 146 D HN -0.015 nan 8.370 nan 0.000 0.456 147 L N -0.319 121.025 121.223 0.202 0.000 2.017 147 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 147 L C 2.033 179.009 176.870 0.176 0.000 1.073 147 L CA 1.598 56.542 54.840 0.174 0.000 0.745 147 L CB -1.076 41.081 42.059 0.164 0.000 0.894 147 L HN 0.094 nan 8.230 nan 0.000 0.432 148 F N 0.680 120.629 119.950 -0.002 0.000 2.095 148 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 148 F C 2.230 178.026 175.800 -0.006 0.000 1.104 148 F CA 1.552 59.530 58.000 -0.036 0.000 1.232 148 F CB -1.143 37.782 39.000 -0.124 0.000 0.987 148 F HN 0.151 nan 8.300 nan 0.000 0.475 149 G N -0.037 108.730 108.800 -0.054 0.000 2.422 149 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 149 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 149 G C 1.793 176.606 174.900 -0.144 0.000 1.146 149 G CA 0.773 45.757 45.100 -0.193 0.000 0.769 149 G HN 0.365 nan 8.290 nan 0.000 0.547 150 K N -0.120 120.252 120.400 -0.047 0.000 2.155 150 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 150 K C 2.520 179.109 176.600 -0.019 0.000 1.052 150 K CA 0.653 56.934 56.287 -0.009 0.000 0.948 150 K CB -0.100 32.434 32.500 0.057 0.000 0.728 150 K HN 0.211 nan 8.250 nan 0.000 0.448 151 V N 0.870 120.773 119.914 -0.018 0.000 2.379 151 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 151 V C 2.155 178.205 176.094 -0.075 0.000 1.044 151 V CA 1.386 63.680 62.300 -0.010 0.000 1.036 151 V CB -0.112 31.742 31.823 0.052 0.000 0.664 151 V HN 0.060 nan 8.190 nan 0.000 0.453 152 V N 0.152 119.950 119.914 -0.193 0.000 2.548 152 V HA 0.126 4.245 4.120 -0.000 0.000 0.249 152 V C 1.773 177.775 176.094 -0.153 0.000 1.055 152 V CA 1.573 63.734 62.300 -0.232 0.000 1.065 152 V CB -0.695 30.852 31.823 -0.459 0.000 0.681 152 V HN 0.797 nan 8.190 nan 0.000 0.462 153 G N 0.037 108.758 108.800 -0.132 0.000 2.140 153 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.211 153 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.211 153 G C -0.302 174.537 174.900 -0.102 0.000 1.013 153 G CA 0.121 45.168 45.100 -0.088 0.000 0.705 153 G HN 0.401 nan 8.290 nan 0.000 0.508 154 L N -0.580 120.557 121.223 -0.144 0.000 2.371 154 L HA 0.565 4.905 4.340 -0.000 0.000 0.262 154 L C -2.383 174.390 176.870 -0.161 0.000 1.006 154 L CA -2.642 52.105 54.840 -0.154 0.000 0.818 154 L CB 2.659 44.605 42.059 -0.187 0.000 1.354 154 L HN -0.144 nan 8.230 nan 0.000 0.415 155 P HA 0.075 nan 4.420 nan 0.000 0.271 155 P C 0.765 177.970 177.300 -0.159 0.000 1.218 155 P CA -0.359 62.694 63.100 -0.080 0.000 0.780 155 P CB 0.964 32.690 31.700 0.042 0.000 0.901 156 V N 2.330 122.099 119.914 -0.241 0.000 2.392 156 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 156 V C 2.057 178.133 176.094 -0.029 0.000 1.059 156 V CA 2.154 64.299 62.300 -0.259 0.000 1.051 156 V CB -1.642 29.755 31.823 -0.711 0.000 0.658 156 V HN 0.660 nan 8.190 nan 0.000 0.455 157 Y N 1.036 121.438 120.300 0.169 0.000 2.333 157 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 157 Y C 2.173 178.059 175.900 -0.024 0.000 1.144 157 Y CA 1.479 59.591 58.100 0.020 0.000 1.228 157 Y CB -0.574 37.851 38.460 -0.058 0.000 0.985 157 Y HN 0.140 nan 8.280 nan 0.000 0.542 158 K N 0.571 120.622 120.400 -0.581 0.000 2.137 158 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 158 K C 1.991 178.480 176.600 -0.184 0.000 1.052 158 K CA 1.098 57.110 56.287 -0.459 0.000 0.961 158 K CB -0.138 32.035 32.500 -0.544 0.000 0.741 158 K HN 0.369 nan 8.250 nan 0.000 0.452 159 L N 1.041 122.181 121.223 -0.138 0.000 2.131 159 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 159 L C 2.053 178.941 176.870 0.029 0.000 1.092 159 L CA 1.002 55.828 54.840 -0.024 0.000 0.759 159 L CB -0.334 41.755 42.059 0.051 0.000 0.903 159 L HN 0.173 nan 8.230 nan 0.000 0.435 160 L N -0.636 120.575 121.223 -0.019 0.000 2.552 160 L HA 0.041 4.381 4.340 -0.000 0.000 0.227 160 L C 1.343 178.232 176.870 0.031 0.000 1.146 160 L CA 0.767 55.603 54.840 -0.007 0.000 0.858 160 L CB -0.312 41.710 42.059 -0.062 0.000 0.969 160 L HN 0.519 nan 8.230 nan 0.000 0.451 161 G N -1.003 107.809 108.800 0.019 0.000 2.173 161 G HA2 0.071 4.031 3.960 -0.000 0.000 0.142 161 G HA3 0.071 4.031 3.960 -0.000 0.000 0.142 161 G C 0.496 175.419 174.900 0.038 0.000 1.019 161 G CA -0.332 44.787 45.100 0.031 0.000 0.699 161 G HN 0.695 nan 8.290 nan 0.000 0.495 162 G N -0.745 108.081 108.800 0.044 0.000 2.758 162 G HA2 0.431 4.391 3.960 -0.000 0.000 0.686 162 G HA3 0.431 4.391 3.960 -0.000 0.000 0.686 162 G C 0.392 175.397 174.900 0.175 0.000 1.389 162 G CA 0.744 45.914 45.100 0.118 0.000 0.845 162 G HN 2.120 nan 8.290 nan 0.000 0.572 163 A N -0.579 122.383 122.820 0.237 0.000 2.407 163 A HA 0.698 5.018 4.320 -0.000 0.000 0.248 163 A C 1.617 179.202 177.584 0.001 0.000 1.082 163 A CA 0.691 52.746 52.037 0.030 0.000 0.785 163 A CB 0.921 19.843 19.000 -0.131 0.000 1.020 163 A HN 2.350 nan 8.150 nan 0.000 0.489 164 V N -0.589 119.304 119.914 -0.035 0.000 3.427 164 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 164 V C 0.307 176.376 176.094 -0.042 0.000 1.412 164 V CA 0.295 62.585 62.300 -0.017 0.000 1.086 164 V CB -1.572 30.256 31.823 0.007 0.000 0.964 164 V HN 0.953 nan 8.190 nan 0.000 0.439 165 R N -1.824 118.624 120.500 -0.087 0.000 2.643 165 R HA 0.513 4.852 4.340 -0.000 0.000 0.269 165 R C -0.900 175.296 176.300 -0.174 0.000 1.037 165 R CA -0.599 55.439 56.100 -0.104 0.000 0.894 165 R CB 1.103 31.343 30.300 -0.100 0.000 1.238 165 R HN -0.060 nan 8.270 nan 0.000 0.459 166 D N 0.840 121.136 120.400 -0.174 0.000 2.317 166 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 166 D C -0.180 175.839 176.300 -0.469 0.000 0.966 166 D CA 1.321 55.142 54.000 -0.298 0.000 0.876 166 D CB 0.445 41.142 40.800 -0.173 0.000 0.927 166 D HN 0.637 nan 8.370 nan 0.000 0.519 167 E N -0.545 119.483 120.200 -0.286 0.000 2.412 167 E HA 0.458 4.807 4.350 -0.000 0.000 0.279 167 E C -1.074 175.405 176.600 -0.202 0.000 0.984 167 E CA -0.776 55.476 56.400 -0.247 0.000 0.788 167 E CB 1.430 31.061 29.700 -0.114 0.000 1.277 167 E HN -0.173 nan 8.360 nan 0.000 0.455 168 I N 2.161 122.603 120.570 -0.215 0.000 2.331 168 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 168 I C -0.057 175.884 176.117 -0.293 0.000 0.998 168 I CA -0.672 60.439 61.300 -0.315 0.000 1.267 168 I CB 1.477 39.193 38.000 -0.474 0.000 1.386 168 I HN 0.501 nan 8.210 nan 0.000 0.476 169 Q N 5.969 125.612 119.800 -0.261 0.000 2.256 169 Q HA 0.592 4.932 4.340 -0.000 0.000 0.257 169 Q C -1.633 174.264 176.000 -0.171 0.000 0.936 169 Q CA -0.542 55.195 55.803 -0.111 0.000 0.903 169 Q CB 1.817 30.535 28.738 -0.034 0.000 1.263 169 Q HN 0.399 nan 8.270 nan 0.000 0.440 170 F N 1.667 121.690 119.950 0.121 0.000 2.507 170 F HA 0.479 5.005 4.527 -0.000 0.000 0.327 170 F C -0.511 175.526 175.800 0.395 0.000 1.068 170 F CA -1.062 57.104 58.000 0.277 0.000 0.965 170 F CB 1.392 40.602 39.000 0.350 0.000 1.192 170 F HN 0.615 nan 8.300 nan 0.000 0.476 171 Y N 0.567 121.154 120.300 0.478 0.000 2.487 171 Y HA 0.892 5.441 4.550 -0.000 0.000 0.337 171 Y C -0.983 174.967 175.900 0.083 0.000 1.076 171 Y CA -1.918 56.299 58.100 0.195 0.000 1.115 171 Y CB 0.956 39.471 38.460 0.092 0.000 1.235 171 Y HN 0.684 nan 8.280 nan 0.000 0.468 172 A N 1.913 124.650 122.820 -0.138 0.000 2.330 172 A HA 0.691 5.011 4.320 -0.000 0.000 0.327 172 A C -0.728 176.773 177.584 -0.137 0.000 1.155 172 A CA -0.776 50.986 52.037 -0.459 0.000 0.803 172 A CB 0.659 19.039 19.000 -1.033 0.000 1.208 172 A HN 0.807 nan 8.150 nan 0.000 0.477 173 T N 1.373 115.828 114.554 -0.165 0.000 2.767 173 T HA 0.725 5.075 4.350 -0.000 0.000 0.284 173 T C 0.352 174.816 174.700 -0.394 0.000 0.973 173 T CA 0.435 62.484 62.100 -0.086 0.000 0.996 173 T CB 1.222 70.135 68.868 0.075 0.000 0.927 173 T HN 1.629 nan 8.240 nan 0.000 0.456 174 G N 0.845 109.253 108.800 -0.652 0.000 2.315 174 G HA2 0.482 4.442 3.960 -0.000 0.000 0.294 174 G HA3 0.482 4.442 3.960 -0.000 0.000 0.294 174 G C 0.165 174.562 174.900 -0.839 0.000 1.300 174 G CA -0.164 44.017 45.100 -1.531 0.000 0.843 174 G HN 0.639 nan 8.290 nan 0.000 0.527 175 A N -0.745 121.619 122.820 -0.761 0.000 2.238 175 A HA 0.369 4.688 4.320 -0.000 0.000 0.208 175 A C 1.089 178.587 177.584 -0.143 0.000 1.177 175 A CA 0.808 52.724 52.037 -0.202 0.000 0.804 175 A CB -0.069 18.951 19.000 0.033 0.000 0.823 175 A HN 0.276 nan 8.150 nan 0.000 0.482 176 R N -0.503 119.871 120.500 -0.210 0.000 2.724 176 R HA 0.249 4.588 4.340 -0.000 0.000 0.284 176 R C -2.547 173.704 176.300 -0.081 0.000 1.481 176 R CA -1.930 54.100 56.100 -0.117 0.000 1.652 176 R CB 0.070 30.305 30.300 -0.109 0.000 1.175 176 R HN 0.144 nan 8.270 nan 0.000 0.613 177 P HA -0.181 nan 4.420 nan 0.000 0.218 177 P C 0.917 178.186 177.300 -0.051 0.000 1.148 177 P CA 1.270 64.434 63.100 0.106 0.000 0.822 177 P CB 0.336 32.160 31.700 0.206 0.000 0.784 178 D N -0.230 120.102 120.400 -0.113 0.000 2.117 178 D HA -0.154 4.485 4.640 -0.000 0.000 0.197 178 D C 1.883 178.080 176.300 -0.173 0.000 0.987 178 D CA 1.236 55.117 54.000 -0.199 0.000 0.829 178 D CB -1.219 39.503 40.800 -0.129 0.000 0.961 178 D HN 0.209 nan 8.370 nan 0.000 0.460 179 L N 0.298 121.463 121.223 -0.096 0.000 2.156 179 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 179 L C 2.801 179.669 176.870 -0.004 0.000 1.095 179 L CA 0.898 55.704 54.840 -0.056 0.000 0.770 179 L CB -0.466 41.569 42.059 -0.040 0.000 0.914 179 L HN 0.062 nan 8.230 nan 0.000 0.439 180 A N 0.372 123.210 122.820 0.030 0.000 1.933 180 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 180 A C 2.405 180.149 177.584 0.266 0.000 1.175 180 A CA 1.846 54.020 52.037 0.230 0.000 0.628 180 A CB -0.396 18.713 19.000 0.181 0.000 0.814 180 A HN 0.316 nan 8.150 nan 0.000 0.444 181 K N -0.075 120.248 120.400 -0.128 0.000 2.063 181 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 181 K C 1.855 178.376 176.600 -0.132 0.000 1.048 181 K CA 1.750 57.821 56.287 -0.361 0.000 0.928 181 K CB -0.205 31.704 32.500 -0.986 0.000 0.713 181 K HN 0.621 nan 8.250 nan 0.000 0.442 182 E N 0.104 120.233 120.200 -0.118 0.000 2.110 182 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 182 E C 1.896 178.466 176.600 -0.051 0.000 0.988 182 E CA 1.422 57.774 56.400 -0.080 0.000 0.804 182 E CB -0.048 29.611 29.700 -0.069 0.000 0.745 182 E HN 0.396 nan 8.360 nan 0.000 0.458 183 M N -1.023 118.577 119.600 0.001 0.000 2.562 183 M HA 0.030 4.510 4.480 -0.000 0.000 0.257 183 M C 1.225 177.406 176.300 -0.199 0.000 1.099 183 M CA 0.955 56.225 55.300 -0.050 0.000 1.099 183 M CB 0.591 33.239 32.600 0.080 0.000 1.427 183 M HN 0.345 nan 8.290 nan 0.000 0.489 184 G N -0.114 108.612 108.800 -0.123 0.000 2.184 184 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.206 184 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.206 184 G C -0.017 174.784 174.900 -0.166 0.000 0.995 184 G CA -0.711 44.285 45.100 -0.174 0.000 0.651 184 G HN 0.305 nan 8.290 nan 0.000 0.511 185 F N 0.822 120.813 119.950 0.069 0.000 2.490 185 F HA 0.438 4.964 4.527 -0.000 0.000 0.336 185 F C 2.189 178.053 175.800 0.108 0.000 1.178 185 F CA 0.172 58.235 58.000 0.106 0.000 1.301 185 F CB 0.524 39.620 39.000 0.160 0.000 1.175 185 F HN 0.147 nan 8.300 nan 0.000 0.593 186 I N -0.908 119.698 120.570 0.060 0.000 3.578 186 I HA 0.455 4.625 4.170 -0.000 0.000 0.295 186 I C 0.667 176.226 176.117 -0.929 0.000 1.280 186 I CA 0.428 61.486 61.300 -0.404 0.000 1.347 186 I CB -0.532 37.053 38.000 -0.692 0.000 1.051 186 I HN 0.484 nan 8.210 nan 0.000 0.460 187 G N -0.026 108.261 108.800 -0.854 0.000 2.506 187 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 187 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 187 G C -1.492 173.009 174.900 -0.666 0.000 1.425 187 G CA -0.243 44.016 45.100 -1.401 0.000 0.788 187 G HN 0.259 nan 8.290 nan 0.000 0.490 188 G N -0.265 108.258 108.800 -0.461 0.000 2.707 188 G HA2 0.579 4.538 3.960 -0.000 0.000 0.299 188 G HA3 0.579 4.538 3.960 -0.000 0.000 0.299 188 G C -1.075 173.777 174.900 -0.080 0.000 1.442 188 G CA -0.564 44.527 45.100 -0.015 0.000 1.009 188 G HN 0.550 nan 8.290 nan 0.000 0.515 189 K N 2.649 123.042 120.400 -0.012 0.000 2.213 189 K HA 0.644 4.963 4.320 -0.000 0.000 0.270 189 K C -0.113 176.484 176.600 -0.006 0.000 1.002 189 K CA -0.546 55.707 56.287 -0.057 0.000 0.868 189 K CB 0.959 33.506 32.500 0.078 0.000 1.093 189 K HN 0.449 nan 8.250 nan 0.000 0.454 190 M N 5.603 125.201 119.600 -0.003 0.000 2.508 190 M HA 0.435 4.915 4.480 -0.000 0.000 0.327 190 M C -2.246 174.110 176.300 0.092 0.000 1.160 190 M CA -2.204 53.116 55.300 0.033 0.000 0.980 190 M CB 2.012 34.638 32.600 0.045 0.000 1.693 190 M HN 0.469 nan 8.290 nan 0.000 0.452 191 P HA 0.191 nan 4.420 nan 0.000 0.282 191 P C -0.863 176.369 177.300 -0.113 0.000 1.249 191 P CA -0.373 62.771 63.100 0.073 0.000 0.806 191 P CB 0.761 32.536 31.700 0.125 0.000 0.984 192 T N -0.858 113.680 114.554 -0.027 0.000 2.904 192 T HA 0.224 4.574 4.350 -0.000 0.000 0.290 192 T C 0.885 175.455 174.700 -0.217 0.000 1.018 192 T CA -0.267 61.836 62.100 0.004 0.000 1.075 192 T CB 0.430 69.402 68.868 0.175 0.000 0.986 192 T HN 0.417 nan 8.240 nan 0.000 0.523 193 H N -0.106 118.980 119.070 0.026 0.000 2.874 193 H HA 0.213 4.769 4.556 -0.000 0.000 0.264 193 H C -0.523 174.475 175.328 -0.551 0.000 1.007 193 H CA -0.204 55.683 56.048 -0.269 0.000 1.207 193 H CB 0.416 29.885 29.762 -0.488 0.000 1.487 193 H HN 0.627 nan 8.280 nan 0.000 0.505 194 W N 0.387 121.862 121.300 0.292 0.000 2.799 194 W HA 0.575 5.235 4.660 -0.000 0.000 0.349 194 W C 0.471 177.018 176.519 0.047 0.000 1.100 194 W CA -0.832 56.620 57.345 0.178 0.000 1.174 194 W CB 1.265 30.817 29.460 0.154 0.000 1.427 194 W HN -0.038 nan 8.180 nan 0.000 0.547 195 G N -0.008 108.751 108.800 -0.067 0.000 3.105 195 G HA2 0.497 4.457 3.960 -0.000 0.000 0.277 195 G HA3 0.497 4.457 3.960 -0.000 0.000 0.277 195 G C -2.414 171.868 174.900 -1.029 0.000 1.375 195 G CA -1.391 43.432 45.100 -0.461 0.000 0.962 195 G HN 0.142 nan 8.290 nan 0.000 0.541 196 P HA -0.197 nan 4.420 nan 0.000 0.216 196 P C 1.526 178.652 177.300 -0.290 0.000 1.154 196 P CA 1.848 64.496 63.100 -0.754 0.000 0.865 196 P CB -0.084 31.427 31.700 -0.314 0.000 0.789 197 H N -1.813 117.161 119.070 -0.161 0.000 2.518 197 H HA -0.010 4.545 4.556 -0.000 0.000 0.289 197 H C 0.768 176.108 175.328 0.020 0.000 1.051 197 H CA 1.025 57.042 56.048 -0.053 0.000 1.280 197 H CB -0.962 28.769 29.762 -0.052 0.000 1.380 197 H HN 0.209 nan 8.280 nan 0.000 0.566 198 D N 0.925 121.131 120.400 -0.324 0.000 2.350 198 D HA 0.104 4.743 4.640 -0.000 0.000 0.213 198 D C 1.568 177.878 176.300 0.016 0.000 1.031 198 D CA 0.841 54.786 54.000 -0.091 0.000 0.861 198 D CB 0.432 41.228 40.800 -0.006 0.000 0.926 198 D HN 0.566 nan 8.370 nan 0.000 0.520 199 G N 2.173 111.022 108.800 0.082 0.000 2.594 199 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.297 199 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.297 199 G C 0.709 175.718 174.900 0.182 0.000 1.273 199 G CA 0.475 45.678 45.100 0.172 0.000 0.974 199 G HN 0.148 nan 8.290 nan 0.000 0.552 200 D N 0.558 121.006 120.400 0.080 0.000 2.182 200 D HA -0.042 4.598 4.640 -0.000 0.000 0.201 200 D C 2.765 179.061 176.300 -0.006 0.000 0.986 200 D CA 1.949 55.966 54.000 0.029 0.000 0.847 200 D CB -0.531 40.274 40.800 0.008 0.000 0.942 200 D HN 0.716 nan 8.370 nan 0.000 0.467 201 A N 1.116 123.912 122.820 -0.041 0.000 1.898 201 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 201 A C 2.421 179.885 177.584 -0.201 0.000 1.181 201 A CA 1.947 53.903 52.037 -0.134 0.000 0.620 201 A CB -0.983 17.907 19.000 -0.183 0.000 0.819 201 A HN 0.302 nan 8.150 nan 0.000 0.442 202 G N 0.027 108.767 108.800 -0.100 0.000 2.418 202 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 202 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 202 G C 1.524 176.517 174.900 0.155 0.000 1.158 202 G CA 1.102 46.210 45.100 0.014 0.000 0.771 202 G HN 0.469 nan 8.290 nan 0.000 0.545 203 I N 0.039 120.680 120.570 0.117 0.000 2.226 203 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 203 I C 2.829 178.965 176.117 0.032 0.000 1.100 203 I CA 1.182 62.489 61.300 0.011 0.000 1.374 203 I CB -0.210 37.719 38.000 -0.119 0.000 1.057 203 I HN 0.114 nan 8.210 nan 0.000 0.413 204 R N 1.371 121.871 120.500 -0.000 0.000 2.081 204 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 204 R C 2.268 178.569 176.300 0.003 0.000 1.131 204 R CA 1.581 57.680 56.100 -0.001 0.000 0.960 204 R CB -0.012 30.269 30.300 -0.033 0.000 0.856 204 R HN 0.262 nan 8.270 nan 0.000 0.436 205 K N -0.079 120.296 120.400 -0.042 0.000 2.025 205 K HA -0.110 4.209 4.320 -0.000 0.000 0.207 205 K C 1.714 178.413 176.600 0.164 0.000 1.049 205 K CA 1.557 57.843 56.287 -0.002 0.000 0.933 205 K CB -0.048 32.320 32.500 -0.219 0.000 0.714 205 K HN 0.232 nan 8.250 nan 0.000 0.438 206 D N 0.505 121.062 120.400 0.262 0.000 2.183 206 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 206 D C 1.775 178.166 176.300 0.152 0.000 0.969 206 D CA 0.921 55.089 54.000 0.279 0.000 0.842 206 D CB 0.031 41.029 40.800 0.331 0.000 0.957 206 D HN 0.183 nan 8.370 nan 0.000 0.484 207 A N 1.051 123.942 122.820 0.118 0.000 1.930 207 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 207 A C 2.300 179.873 177.584 -0.017 0.000 1.175 207 A CA 1.762 53.861 52.037 0.103 0.000 0.627 207 A CB -0.442 18.655 19.000 0.162 0.000 0.815 207 A HN 0.217 nan 8.150 nan 0.000 0.443 208 A N -0.506 122.309 122.820 -0.008 0.000 1.930 208 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 208 A C 2.233 179.757 177.584 -0.099 0.000 1.175 208 A CA 1.738 53.730 52.037 -0.076 0.000 0.627 208 A CB -0.529 18.457 19.000 -0.023 0.000 0.815 208 A HN 0.629 nan 8.150 nan 0.000 0.443 209 M N -0.268 119.325 119.600 -0.012 0.000 2.117 209 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 209 M C 1.847 178.115 176.300 -0.054 0.000 1.065 209 M CA 1.996 57.303 55.300 0.010 0.000 1.114 209 M CB -0.209 32.461 32.600 0.116 0.000 1.361 209 M HN 0.196 nan 8.290 nan 0.000 0.408 210 V N 0.941 120.805 119.914 -0.083 0.000 2.307 210 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 210 V C 2.745 178.640 176.094 -0.331 0.000 1.045 210 V CA 1.867 64.091 62.300 -0.128 0.000 1.024 210 V CB -1.446 30.348 31.823 -0.048 0.000 0.651 210 V HN 0.662 nan 8.190 nan 0.000 0.449 211 A N 0.228 122.632 122.820 -0.693 0.000 1.908 211 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 211 A C 2.034 179.374 177.584 -0.408 0.000 1.181 211 A CA 2.350 53.765 52.037 -1.037 0.000 0.627 211 A CB -0.752 17.507 19.000 -1.235 0.000 0.818 211 A HN 0.637 nan 8.150 nan 0.000 0.445 212 D N -1.157 119.092 120.400 -0.252 0.000 2.097 212 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 212 D C 1.912 178.157 176.300 -0.092 0.000 0.989 212 D CA 1.597 55.519 54.000 -0.130 0.000 0.827 212 D CB -0.141 40.608 40.800 -0.085 0.000 0.966 212 D HN 0.245 nan 8.370 nan 0.000 0.456 213 M N -0.033 119.519 119.600 -0.080 0.000 2.229 213 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 213 M C 2.179 178.473 176.300 -0.010 0.000 1.063 213 M CA 0.826 56.106 55.300 -0.034 0.000 1.114 213 M CB -0.776 31.826 32.600 0.003 0.000 1.387 213 M HN 0.052 nan 8.290 nan 0.000 0.420 214 R N 0.919 121.402 120.500 -0.028 0.000 2.092 214 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 214 R C 1.980 178.294 176.300 0.024 0.000 1.119 214 R CA 1.481 57.601 56.100 0.033 0.000 0.970 214 R CB -0.558 29.774 30.300 0.054 0.000 0.864 214 R HN 0.248 nan 8.270 nan 0.000 0.440 215 E N 0.826 121.016 120.200 -0.017 0.000 2.077 215 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 215 E C 1.543 178.131 176.600 -0.019 0.000 0.989 215 E CA 1.453 57.847 56.400 -0.010 0.000 0.800 215 E CB 0.064 29.747 29.700 -0.028 0.000 0.746 215 E HN 0.398 nan 8.360 nan 0.000 0.452 216 K N -0.694 119.684 120.400 -0.037 0.000 2.155 216 K HA -0.024 4.295 4.320 -0.000 0.000 0.203 216 K C 2.171 178.719 176.600 -0.086 0.000 1.052 216 K CA 1.147 57.399 56.287 -0.059 0.000 0.948 216 K CB 0.095 32.553 32.500 -0.069 0.000 0.728 216 K HN 0.163 nan 8.250 nan 0.000 0.448 217 C N 0.210 119.465 119.300 -0.075 0.000 2.780 217 C HA 0.302 4.762 4.460 -0.000 0.000 0.267 217 C C 1.035 176.011 174.990 -0.024 0.000 1.266 217 C CA -0.067 58.872 59.018 -0.132 0.000 1.709 217 C CB -0.748 26.910 27.740 -0.137 0.000 1.975 217 C HN 0.702 nan 8.230 nan 0.000 0.582 218 G N 1.876 110.692 108.800 0.027 0.000 2.756 218 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.678 218 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.678 218 G C -1.707 173.258 174.900 0.108 0.000 1.349 218 G CA -0.055 45.078 45.100 0.055 0.000 0.847 218 G HN 0.045 nan 8.290 nan 0.000 0.548 219 P HA 0.071 nan 4.420 nan 0.000 0.222 219 P C 0.704 178.092 177.300 0.146 0.000 1.153 219 P CA 1.573 64.742 63.100 0.116 0.000 0.798 219 P CB 0.206 31.957 31.700 0.086 0.000 0.796 220 D N -0.898 119.589 120.400 0.145 0.000 2.305 220 D HA -0.003 4.637 4.640 -0.000 0.000 0.206 220 D C 0.455 176.857 176.300 0.169 0.000 0.974 220 D CA 0.142 54.237 54.000 0.157 0.000 0.871 220 D CB -0.360 40.501 40.800 0.101 0.000 0.947 220 D HN 0.168 nan 8.370 nan 0.000 0.516 221 F N 2.337 122.295 119.950 0.012 0.000 2.472 221 F HA 0.122 4.648 4.527 -0.000 0.000 0.364 221 F C 0.013 175.859 175.800 0.077 0.000 1.090 221 F CA -1.172 56.797 58.000 -0.053 0.000 1.188 221 F CB 0.371 39.347 39.000 -0.039 0.000 1.105 221 F HN -0.178 nan 8.300 nan 0.000 0.536 222 W N 7.495 128.462 121.300 -0.555 0.000 2.158 222 W HA 0.382 5.042 4.660 -0.000 0.000 0.339 222 W C -0.751 175.446 176.519 -0.537 0.000 1.294 222 W CA -1.030 56.019 57.345 -0.494 0.000 1.231 222 W CB -0.112 29.012 29.460 -0.558 0.000 1.143 222 W HN 0.336 nan 8.180 nan 0.000 0.571 223 L N 3.629 124.776 121.223 -0.127 0.000 2.408 223 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 223 L C -0.456 176.219 176.870 -0.326 0.000 0.986 223 L CA -0.980 53.764 54.840 -0.160 0.000 0.820 223 L CB 1.565 43.616 42.059 -0.014 0.000 1.303 223 L HN 0.223 nan 8.230 nan 0.000 0.411 224 M N 3.574 122.921 119.600 -0.421 0.000 2.631 224 M HA 0.610 5.089 4.480 -0.000 0.000 0.288 224 M C -1.147 174.983 176.300 -0.284 0.000 1.260 224 M CA -0.139 54.794 55.300 -0.612 0.000 0.842 224 M CB 2.404 34.148 32.600 -1.427 0.000 1.743 224 M HN 0.278 nan 8.290 nan 0.000 0.461 225 L N 0.816 121.941 121.223 -0.165 0.000 2.362 225 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 225 L C -1.067 175.896 176.870 0.155 0.000 0.998 225 L CA -0.624 54.234 54.840 0.030 0.000 0.820 225 L CB 1.781 43.888 42.059 0.080 0.000 1.270 225 L HN 0.638 nan 8.230 nan 0.000 0.415 226 D N 1.983 122.508 120.400 0.209 0.000 2.256 226 D HA 0.226 4.865 4.640 -0.000 0.000 0.240 226 D C -0.129 176.355 176.300 0.305 0.000 1.062 226 D CA -0.419 53.773 54.000 0.321 0.000 0.832 226 D CB 1.967 42.990 40.800 0.372 0.000 1.135 226 D HN 0.588 nan 8.370 nan 0.000 0.484 227 C N 3.226 122.728 119.300 0.335 0.000 2.974 227 C HA 0.136 4.596 4.460 -0.000 0.000 0.282 227 C C 0.570 175.788 174.990 0.380 0.000 1.292 227 C CA -0.932 58.274 59.018 0.314 0.000 1.710 227 C CB -2.089 25.816 27.740 0.275 0.000 2.036 227 C HN 0.876 nan 8.230 nan 0.000 0.629 228 W N 2.301 123.729 121.300 0.213 0.000 7.736 228 W HA -0.308 4.351 4.660 -0.000 0.000 0.423 228 W C 0.937 177.537 176.519 0.135 0.000 1.715 228 W CA 0.983 58.454 57.345 0.209 0.000 1.239 228 W CB -1.331 28.243 29.460 0.190 0.000 2.950 228 W HN 0.620 nan 8.180 nan 0.000 1.655 229 M N -0.362 119.268 119.600 0.049 0.000 2.763 229 M HA -0.398 4.082 4.480 -0.000 0.000 0.178 229 M C 1.510 177.806 176.300 -0.006 0.000 0.620 229 M CA 1.597 56.858 55.300 -0.065 0.000 0.594 229 M CB -2.231 30.170 32.600 -0.332 0.000 2.167 229 M HN 0.432 nan 8.290 nan 0.000 0.512 230 S N -1.610 114.153 115.700 0.106 0.000 2.593 230 S HA 0.138 4.607 4.470 -0.000 0.000 0.217 230 S C 0.637 175.263 174.600 0.043 0.000 0.966 230 S CA 0.128 58.383 58.200 0.093 0.000 0.914 230 S CB 0.292 63.591 63.200 0.165 0.000 0.776 230 S HN 0.725 nan 8.310 nan 0.000 0.523 231 Q N 0.829 120.662 119.800 0.054 0.000 2.990 231 Q HA 0.596 4.936 4.340 -0.000 0.000 0.255 231 Q C -1.436 174.573 176.000 0.016 0.000 1.040 231 Q CA -1.100 54.736 55.803 0.055 0.000 0.897 231 Q CB 0.595 29.468 28.738 0.224 0.000 1.429 231 Q HN 0.463 nan 8.270 nan 0.000 0.497 232 D N -1.755 118.679 120.400 0.057 0.000 2.566 232 D HA 0.232 4.872 4.640 -0.000 0.000 0.254 232 D C 0.482 176.808 176.300 0.043 0.000 1.090 232 D CA -0.831 53.177 54.000 0.014 0.000 1.034 232 D CB 0.611 41.418 40.800 0.012 0.000 1.434 232 D HN 0.196 nan 8.370 nan 0.000 0.509 233 V N 0.451 120.365 119.914 0.001 0.000 2.282 233 V HA -0.284 3.835 4.120 -0.000 0.000 0.249 233 V C 2.248 178.376 176.094 0.056 0.000 1.057 233 V CA 2.551 64.859 62.300 0.012 0.000 1.032 233 V CB -1.170 30.650 31.823 -0.006 0.000 0.645 233 V HN 0.740 nan 8.190 nan 0.000 0.447 234 N N -0.644 118.096 118.700 0.067 0.000 2.084 234 N HA -0.243 4.497 4.740 -0.000 0.000 0.190 234 N C 1.855 177.429 175.510 0.107 0.000 1.030 234 N CA 1.909 55.004 53.050 0.074 0.000 0.849 234 N CB -0.401 38.127 38.487 0.069 0.000 1.012 234 N HN 0.553 nan 8.380 nan 0.000 0.423 235 Y N 0.574 120.892 120.300 0.030 0.000 2.145 235 Y HA -0.054 4.495 4.550 -0.000 0.000 0.286 235 Y C 2.276 178.214 175.900 0.064 0.000 1.145 235 Y CA 1.795 59.922 58.100 0.045 0.000 1.148 235 Y CB -0.715 37.772 38.460 0.044 0.000 0.981 235 Y HN 0.197 nan 8.280 nan 0.000 0.507 236 A N -0.904 122.018 122.820 0.170 0.000 1.902 236 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 236 A C 2.229 179.845 177.584 0.054 0.000 1.181 236 A CA 2.300 54.401 52.037 0.108 0.000 0.623 236 A CB -1.314 17.757 19.000 0.118 0.000 0.818 236 A HN 0.500 nan 8.150 nan 0.000 0.443 237 T N -0.006 114.589 114.554 0.070 0.000 2.708 237 T HA -0.133 4.216 4.350 -0.000 0.000 0.266 237 T C 1.939 176.721 174.700 0.137 0.000 1.037 237 T CA 1.766 63.941 62.100 0.124 0.000 1.146 237 T CB -0.204 68.725 68.868 0.102 0.000 0.865 237 T HN 0.562 nan 8.240 nan 0.000 0.435 238 K N 0.482 120.887 120.400 0.009 0.000 2.057 238 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 238 K C 2.198 178.762 176.600 -0.059 0.000 1.049 238 K CA 0.927 57.190 56.287 -0.040 0.000 0.931 238 K CB -0.373 32.054 32.500 -0.122 0.000 0.714 238 K HN 0.121 nan 8.250 nan 0.000 0.440 239 L N 1.144 122.267 121.223 -0.167 0.000 2.046 239 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 239 L C 2.203 179.071 176.870 -0.005 0.000 1.077 239 L CA 1.795 56.561 54.840 -0.124 0.000 0.747 239 L CB -0.737 41.222 42.059 -0.166 0.000 0.896 239 L HN 0.133 nan 8.230 nan 0.000 0.432 240 A N -1.340 121.487 122.820 0.012 0.000 1.883 240 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 240 A C 2.265 179.801 177.584 -0.080 0.000 1.186 240 A CA 1.871 53.896 52.037 -0.020 0.000 0.624 240 A CB -1.042 17.934 19.000 -0.039 0.000 0.822 240 A HN 0.684 nan 8.150 nan 0.000 0.444 241 H N -0.804 118.256 119.070 -0.016 0.000 2.423 241 H HA 0.012 4.568 4.556 -0.000 0.000 0.297 241 H C 2.456 177.763 175.328 -0.035 0.000 1.075 241 H CA 1.250 57.281 56.048 -0.028 0.000 1.342 241 H CB -0.164 29.580 29.762 -0.031 0.000 1.395 241 H HN 0.550 nan 8.280 nan 0.000 0.530 242 A N 0.126 122.995 122.820 0.082 0.000 2.067 242 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 242 A C 2.410 180.051 177.584 0.095 0.000 1.158 242 A CA 1.038 53.115 52.037 0.066 0.000 0.661 242 A CB -0.527 18.509 19.000 0.060 0.000 0.801 242 A HN 0.442 nan 8.150 nan 0.000 0.452 243 C N -1.397 117.956 119.300 0.089 0.000 2.799 243 C HA 0.441 4.901 4.460 -0.000 0.000 0.267 243 C C 2.930 177.933 174.990 0.021 0.000 1.257 243 C CA -0.244 58.883 59.018 0.181 0.000 1.702 243 C CB -0.957 26.880 27.740 0.161 0.000 1.934 243 C HN 0.710 nan 8.230 nan 0.000 0.594 244 A N 2.474 125.238 122.820 -0.092 0.000 1.908 244 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 244 A C 0.061 177.509 177.584 -0.227 0.000 1.181 244 A CA 1.803 53.756 52.037 -0.140 0.000 0.627 244 A CB -1.706 17.208 19.000 -0.143 0.000 0.818 244 A HN 0.444 nan 8.150 nan 0.000 0.445 245 P HA -0.093 nan 4.420 nan 0.000 0.223 245 P C 0.282 177.202 177.300 -0.632 0.000 1.144 245 P CA 0.825 63.559 63.100 -0.612 0.000 0.783 245 P CB -0.103 31.064 31.700 -0.887 0.000 0.771 246 F N -2.349 117.601 119.950 -0.001 0.000 2.641 246 F HA 0.294 4.820 4.527 -0.000 0.000 0.302 246 F C 0.711 176.508 175.800 -0.005 0.000 1.098 246 F CA -0.791 57.211 58.000 0.003 0.000 1.318 246 F CB -1.349 37.655 39.000 0.008 0.000 1.035 246 F HN -0.163 nan 8.300 nan 0.000 0.551 247 N N 1.485 120.211 118.700 0.044 0.000 2.714 247 N HA -0.248 4.492 4.740 -0.000 0.000 0.253 247 N C -0.447 175.070 175.510 0.012 0.000 1.024 247 N CA 0.027 53.086 53.050 0.015 0.000 0.726 247 N CB -1.259 37.242 38.487 0.024 0.000 0.908 247 N HN 0.295 nan 8.380 nan 0.000 0.542 248 L N 0.748 121.983 121.223 0.020 0.000 2.513 248 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 248 L C 1.660 178.480 176.870 -0.083 0.000 1.187 248 L CA 0.742 55.568 54.840 -0.023 0.000 0.895 248 L CB 0.421 42.484 42.059 0.007 0.000 1.147 248 L HN 0.333 nan 8.230 nan 0.000 0.483 249 K N 4.309 124.600 120.400 -0.181 0.000 2.057 249 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 249 K C -0.517 176.091 176.600 0.013 0.000 1.050 249 K CA 1.590 57.757 56.287 -0.200 0.000 0.935 249 K CB 0.133 32.370 32.500 -0.438 0.000 0.715 249 K HN 0.770 nan 8.250 nan 0.000 0.439 250 W N -0.968 120.262 121.300 -0.115 0.000 3.146 250 W HA 0.441 5.101 4.660 -0.000 0.000 0.319 250 W C -2.040 174.475 176.519 -0.007 0.000 1.258 250 W CA -1.292 56.015 57.345 -0.063 0.000 1.189 250 W CB 0.358 29.776 29.460 -0.069 0.000 1.412 250 W HN -0.202 nan 8.180 nan 0.000 0.567 251 I N 2.751 123.572 120.570 0.418 0.000 2.418 251 I HA 0.374 4.543 4.170 -0.000 0.000 0.287 251 I C -0.629 175.753 176.117 0.442 0.000 1.008 251 I CA -0.675 60.822 61.300 0.329 0.000 1.104 251 I CB 1.370 39.487 38.000 0.196 0.000 1.264 251 I HN 0.690 nan 8.210 nan 0.000 0.438 252 E N 6.679 127.172 120.200 0.487 0.000 2.204 252 E HA 0.172 4.522 4.350 -0.000 0.000 0.276 252 E C -0.146 176.671 176.600 0.362 0.000 0.974 252 E CA -0.477 56.183 56.400 0.433 0.000 0.815 252 E CB 1.124 31.166 29.700 0.570 0.000 1.119 252 E HN 0.666 nan 8.360 nan 0.000 0.393 253 E N 2.880 123.283 120.200 0.339 0.000 2.149 253 E HA -0.301 4.049 4.350 -0.000 0.000 0.191 253 E C -0.056 176.736 176.600 0.320 0.000 1.384 253 E CA 0.240 56.857 56.400 0.362 0.000 0.698 253 E CB -1.303 28.574 29.700 0.296 0.000 1.086 253 E HN 0.699 nan 8.360 nan 0.000 0.338 254 C N 0.450 119.936 119.300 0.311 0.000 2.432 254 C HA 0.022 4.481 4.460 -0.000 0.000 0.280 254 C C 1.179 176.188 174.990 0.033 0.000 1.353 254 C CA 0.356 59.475 59.018 0.168 0.000 1.766 254 C CB -0.674 27.144 27.740 0.130 0.000 1.924 254 C HN 0.378 nan 8.230 nan 0.000 0.509 255 L N -0.735 120.439 121.223 -0.081 0.000 2.323 255 L HA 0.461 4.800 4.340 -0.000 0.000 0.265 255 L C -2.605 174.216 176.870 -0.081 0.000 1.012 255 L CA -2.156 52.552 54.840 -0.221 0.000 0.820 255 L CB 0.679 42.364 42.059 -0.624 0.000 1.334 255 L HN -0.358 nan 8.230 nan 0.000 0.427 256 P HA 0.019 nan 4.420 nan 0.000 0.268 256 P C -1.926 175.302 177.300 -0.120 0.000 1.208 256 P CA -0.821 62.177 63.100 -0.170 0.000 0.777 256 P CB 0.121 31.707 31.700 -0.190 0.000 0.875 257 P HA -0.212 nan 4.420 nan 0.000 0.217 257 P C 0.856 177.904 177.300 -0.420 0.000 1.148 257 P CA 1.790 64.657 63.100 -0.387 0.000 0.828 257 P CB 0.036 31.284 31.700 -0.754 0.000 0.783 258 Q N -0.156 119.430 119.800 -0.356 0.000 2.369 258 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 258 Q C 1.375 177.142 176.000 -0.387 0.000 0.963 258 Q CA 0.834 56.415 55.803 -0.370 0.000 0.894 258 Q CB -0.856 27.780 28.738 -0.168 0.000 0.965 258 Q HN 0.498 nan 8.270 nan 0.000 0.475 259 Q N 0.175 119.816 119.800 -0.264 0.000 3.141 259 Q HA 0.014 4.354 4.340 -0.000 0.000 0.304 259 Q C -0.078 175.911 176.000 -0.018 0.000 1.305 259 Q CA -0.202 55.514 55.803 -0.145 0.000 0.929 259 Q CB -0.111 28.521 28.738 -0.176 0.000 1.701 259 Q HN 0.427 nan 8.270 nan 0.000 0.483 260 Y N 0.381 120.785 120.300 0.173 0.000 2.165 260 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 260 Y C 1.820 177.800 175.900 0.133 0.000 1.155 260 Y CA 1.305 59.516 58.100 0.185 0.000 1.164 260 Y CB 0.028 38.539 38.460 0.085 0.000 0.978 260 Y HN 0.363 nan 8.280 nan 0.000 0.513 261 E N -0.425 119.909 120.200 0.224 0.000 2.118 261 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 261 E C 2.546 179.194 176.600 0.080 0.000 0.992 261 E CA 1.267 57.743 56.400 0.127 0.000 0.804 261 E CB -0.747 29.003 29.700 0.084 0.000 0.741 261 E HN 0.494 nan 8.360 nan 0.000 0.458 262 G N -0.534 108.281 108.800 0.025 0.000 2.408 262 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 262 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 262 G C 1.220 176.085 174.900 -0.057 0.000 1.150 262 G CA 0.530 45.596 45.100 -0.058 0.000 0.776 262 G HN 0.259 nan 8.290 nan 0.000 0.542 263 Y N 0.311 120.636 120.300 0.043 0.000 2.224 263 Y HA -0.077 4.473 4.550 -0.000 0.000 0.289 263 Y C 3.001 178.931 175.900 0.049 0.000 1.146 263 Y CA 1.522 59.651 58.100 0.048 0.000 1.182 263 Y CB -0.017 38.475 38.460 0.054 0.000 0.983 263 Y HN 0.100 nan 8.280 nan 0.000 0.524 264 R N 0.811 121.435 120.500 0.207 0.000 2.081 264 R HA -0.231 4.109 4.340 -0.000 0.000 0.235 264 R C 2.198 178.552 176.300 0.091 0.000 1.131 264 R CA 2.003 58.180 56.100 0.128 0.000 0.960 264 R CB -0.301 30.060 30.300 0.101 0.000 0.856 264 R HN 0.440 nan 8.270 nan 0.000 0.436 265 E N 0.133 120.376 120.200 0.073 0.000 2.072 265 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 265 E C 1.998 178.632 176.600 0.058 0.000 0.985 265 E CA 1.020 57.451 56.400 0.051 0.000 0.801 265 E CB -0.083 29.637 29.700 0.032 0.000 0.750 265 E HN 0.303 nan 8.360 nan 0.000 0.452 266 L N 1.664 122.924 121.223 0.060 0.000 2.017 266 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 266 L C 2.294 179.220 176.870 0.093 0.000 1.073 266 L CA 2.060 56.942 54.840 0.071 0.000 0.745 266 L CB -0.627 41.468 42.059 0.060 0.000 0.894 266 L HN 0.008 nan 8.230 nan 0.000 0.432 267 K N -0.006 120.459 120.400 0.109 0.000 2.103 267 K HA -0.162 4.157 4.320 -0.000 0.000 0.207 267 K C 2.198 178.837 176.600 0.065 0.000 1.048 267 K CA 1.654 57.995 56.287 0.089 0.000 0.930 267 K CB -0.260 32.292 32.500 0.086 0.000 0.716 267 K HN 0.346 nan 8.250 nan 0.000 0.444 268 R N -0.025 120.513 120.500 0.063 0.000 2.115 268 R HA 0.004 4.344 4.340 -0.000 0.000 0.230 268 R C 1.377 177.716 176.300 0.064 0.000 1.111 268 R CA 1.357 57.489 56.100 0.053 0.000 0.976 268 R CB -0.272 30.055 30.300 0.046 0.000 0.870 268 R HN 0.263 nan 8.270 nan 0.000 0.445 269 N N 0.440 119.189 118.700 0.080 0.000 2.412 269 N HA 0.042 4.782 4.740 -0.000 0.000 0.184 269 N C 0.012 175.628 175.510 0.177 0.000 1.101 269 N CA 0.310 53.433 53.050 0.122 0.000 0.881 269 N CB 0.200 38.755 38.487 0.112 0.000 0.969 269 N HN 0.130 nan 8.380 nan 0.000 0.459 270 A N 1.942 124.814 122.820 0.086 0.000 2.483 270 A HA 0.310 4.630 4.320 -0.000 0.000 0.238 270 A C -2.025 175.511 177.584 -0.081 0.000 1.070 270 A CA -0.755 51.281 52.037 -0.003 0.000 0.770 270 A CB -0.323 18.681 19.000 0.007 0.000 1.008 270 A HN 0.003 nan 8.150 nan 0.000 0.497 271 P HA 0.232 nan 4.420 nan 0.000 0.267 271 P C -0.106 177.133 177.300 -0.102 0.000 1.200 271 P CA 0.422 63.352 63.100 -0.285 0.000 0.772 271 P CB 0.490 31.945 31.700 -0.409 0.000 0.855 272 A N 2.926 125.718 122.820 -0.047 0.000 2.566 272 A HA 0.380 4.700 4.320 -0.000 0.000 0.245 272 A C 1.626 179.189 177.584 -0.036 0.000 1.056 272 A CA 0.870 52.891 52.037 -0.025 0.000 0.757 272 A CB -1.428 17.566 19.000 -0.010 0.000 0.979 272 A HN 0.886 nan 8.150 nan 0.000 0.508 273 G N 1.359 110.142 108.800 -0.028 0.000 2.253 273 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 273 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 273 G C 0.423 175.302 174.900 -0.035 0.000 0.998 273 G CA 0.554 45.635 45.100 -0.031 0.000 0.621 273 G HN 1.143 nan 8.290 nan 0.000 0.524 274 M N 1.881 121.459 119.600 -0.037 0.000 2.180 274 M HA 0.682 5.162 4.480 -0.000 0.000 0.358 274 M C 0.689 176.999 176.300 0.015 0.000 1.233 274 M CA -0.270 55.017 55.300 -0.021 0.000 1.114 274 M CB 0.414 32.986 32.600 -0.047 0.000 1.594 274 M HN 0.255 nan 8.290 nan 0.000 0.467 275 M N 3.826 123.463 119.600 0.063 0.000 2.342 275 M HA 0.450 4.930 4.480 -0.000 0.000 0.332 275 M C -0.928 175.443 176.300 0.118 0.000 1.166 275 M CA -0.818 54.526 55.300 0.073 0.000 1.086 275 M CB 1.568 34.205 32.600 0.062 0.000 1.541 275 M HN 0.395 nan 8.290 nan 0.000 0.462 276 V N 1.114 121.068 119.914 0.067 0.000 2.487 276 V HA 0.606 4.726 4.120 -0.000 0.000 0.298 276 V C 0.022 176.120 176.094 0.006 0.000 1.028 276 V CA -0.542 61.818 62.300 0.100 0.000 0.860 276 V CB 1.764 33.663 31.823 0.126 0.000 0.991 276 V HN 1.024 nan 8.190 nan 0.000 0.427 277 T N 1.136 115.690 114.554 -0.000 0.000 2.887 277 T HA 0.904 5.254 4.350 -0.000 0.000 0.292 277 T C -0.483 174.182 174.700 -0.060 0.000 1.087 277 T CA -0.521 61.497 62.100 -0.137 0.000 1.009 277 T CB 2.219 70.845 68.868 -0.403 0.000 1.203 277 T HN 0.883 nan 8.240 nan 0.000 0.518 278 S N -1.790 113.838 115.700 -0.120 0.000 2.660 278 S HA 0.633 5.103 4.470 -0.000 0.000 0.264 278 S C 0.398 174.990 174.600 -0.014 0.000 1.131 278 S CA 0.493 58.647 58.200 -0.078 0.000 0.846 278 S CB 0.684 63.633 63.200 -0.419 0.000 1.151 278 S HN 2.475 nan 8.310 nan 0.000 0.486 279 G N 1.251 110.131 108.800 0.133 0.000 2.380 279 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.197 279 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.197 279 G C 0.723 175.843 174.900 0.367 0.000 1.001 279 G CA 1.101 46.364 45.100 0.271 0.000 0.668 279 G HN 1.064 nan 8.290 nan 0.000 0.483 280 E N 0.034 120.365 120.200 0.218 0.000 2.209 280 E HA -0.174 4.175 4.350 -0.000 0.000 0.196 280 E C 1.511 178.153 176.600 0.070 0.000 0.993 280 E CA 1.301 57.752 56.400 0.085 0.000 0.819 280 E CB -0.370 29.264 29.700 -0.110 0.000 0.745 280 E HN 0.591 nan 8.360 nan 0.000 0.477 281 H N -0.312 118.869 119.070 0.187 0.000 2.551 281 H HA 0.183 4.738 4.556 -0.000 0.000 0.271 281 H C 0.201 175.482 175.328 -0.078 0.000 0.984 281 H CA 0.057 56.125 56.048 0.032 0.000 1.164 281 H CB 0.173 29.822 29.762 -0.188 0.000 1.437 281 H HN 0.234 nan 8.280 nan 0.000 0.550 282 H N 0.118 119.240 119.070 0.086 0.000 2.547 282 H HA 0.416 4.971 4.556 -0.000 0.000 0.362 282 H C 0.586 175.998 175.328 0.140 0.000 1.181 282 H CA 0.164 56.152 56.048 -0.101 0.000 1.376 282 H CB 1.792 31.153 29.762 -0.669 0.000 1.488 282 H HN 0.298 nan 8.280 nan 0.000 0.583 283 G N -0.136 108.804 108.800 0.233 0.000 2.659 283 G HA2 0.469 4.429 3.960 -0.000 0.000 0.296 283 G HA3 0.469 4.429 3.960 -0.000 0.000 0.296 283 G C -0.817 174.266 174.900 0.305 0.000 1.369 283 G CA -0.245 45.062 45.100 0.345 0.000 0.937 283 G HN 0.921 nan 8.290 nan 0.000 0.485 284 T N -1.453 113.298 114.554 0.328 0.000 0.541 284 T HA -0.191 4.159 4.350 -0.000 0.000 0.774 284 T C 0.732 175.633 174.700 0.334 0.000 0.992 284 T CA 0.434 62.680 62.100 0.244 0.000 4.077 284 T CB -0.874 68.074 68.868 0.134 0.000 2.303 284 T HN 1.805 nan 8.240 nan 0.000 0.398 285 L N 2.055 123.414 121.223 0.227 0.000 2.079 285 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 285 L C 2.731 179.705 176.870 0.175 0.000 1.081 285 L CA 2.384 57.341 54.840 0.196 0.000 0.752 285 L CB -0.916 41.202 42.059 0.099 0.000 0.896 285 L HN 0.866 nan 8.230 nan 0.000 0.433 286 Q N -0.822 119.044 119.800 0.109 0.000 2.124 286 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 286 Q C 2.373 178.381 176.000 0.013 0.000 0.977 286 Q CA 1.881 57.711 55.803 0.045 0.000 0.850 286 Q CB -0.505 28.246 28.738 0.021 0.000 0.901 286 Q HN 0.502 nan 8.270 nan 0.000 0.429 287 S N -0.248 115.481 115.700 0.049 0.000 2.383 287 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 287 S C 1.404 175.901 174.600 -0.172 0.000 1.026 287 S CA 0.833 59.017 58.200 -0.026 0.000 0.981 287 S CB -0.261 62.975 63.200 0.060 0.000 0.818 287 S HN 0.312 nan 8.310 nan 0.000 0.472 288 F N 1.798 121.736 119.950 -0.020 0.000 2.325 288 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 288 F C 2.439 178.171 175.800 -0.114 0.000 1.090 288 F CA 0.659 58.610 58.000 -0.081 0.000 1.392 288 F CB -0.215 38.755 39.000 -0.050 0.000 1.053 288 F HN 0.083 nan 8.300 nan 0.000 0.521 289 R N 0.209 120.731 120.500 0.037 0.000 2.073 289 R HA -0.142 4.197 4.340 -0.000 0.000 0.234 289 R C 1.851 178.077 176.300 -0.124 0.000 1.134 289 R CA 2.112 58.193 56.100 -0.033 0.000 0.952 289 R CB -0.777 29.502 30.300 -0.034 0.000 0.850 289 R HN 0.162 nan 8.270 nan 0.000 0.433 290 T N 2.095 116.508 114.554 -0.235 0.000 2.777 290 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 290 T C 1.742 176.207 174.700 -0.393 0.000 1.040 290 T CA 1.217 63.064 62.100 -0.422 0.000 1.141 290 T CB -0.249 68.139 68.868 -0.799 0.000 0.868 290 T HN 0.163 nan 8.240 nan 0.000 0.444 291 L N 1.564 122.593 121.223 -0.324 0.000 2.046 291 L HA 0.081 4.420 4.340 -0.000 0.000 0.208 291 L C 2.626 179.418 176.870 -0.129 0.000 1.077 291 L CA 1.867 56.600 54.840 -0.178 0.000 0.747 291 L CB -1.072 40.734 42.059 -0.421 0.000 0.896 291 L HN 0.226 nan 8.230 nan 0.000 0.432 292 A N -0.915 121.845 122.820 -0.100 0.000 1.940 292 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 292 A C 2.137 179.685 177.584 -0.059 0.000 1.176 292 A CA 1.823 53.823 52.037 -0.063 0.000 0.631 292 A CB -0.666 18.312 19.000 -0.037 0.000 0.814 292 A HN 0.624 nan 8.150 nan 0.000 0.446 293 E N -0.460 119.698 120.200 -0.071 0.000 2.478 293 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 293 E C 1.820 178.405 176.600 -0.026 0.000 1.046 293 E CA 1.054 57.422 56.400 -0.053 0.000 0.870 293 E CB -0.231 29.427 29.700 -0.070 0.000 0.818 293 E HN 0.881 nan 8.360 nan 0.000 0.527 294 T N -3.247 111.301 114.554 -0.010 0.000 3.055 294 T HA 0.077 4.426 4.350 -0.000 0.000 0.265 294 T C 1.630 176.352 174.700 0.036 0.000 1.111 294 T CA 0.651 62.778 62.100 0.046 0.000 1.118 294 T CB 0.285 69.223 68.868 0.117 0.000 0.909 294 T HN 0.250 nan 8.240 nan 0.000 0.501 295 G N 1.994 110.796 108.800 0.003 0.000 2.175 295 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 295 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 295 G C 0.156 175.053 174.900 -0.005 0.000 0.982 295 G CA -0.136 44.964 45.100 0.000 0.000 0.641 295 G HN 1.083 nan 8.290 nan 0.000 0.527 296 I N -1.712 118.848 120.570 -0.017 0.000 2.892 296 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 296 I C 1.156 177.236 176.117 -0.061 0.000 1.205 296 I CA 0.146 61.425 61.300 -0.035 0.000 1.409 296 I CB 0.433 38.377 38.000 -0.093 0.000 1.367 296 I HN -0.021 nan 8.210 nan 0.000 0.597 297 D N 4.567 124.926 120.400 -0.067 0.000 2.123 297 D HA 0.092 4.731 4.640 -0.000 0.000 0.200 297 D C 0.525 176.747 176.300 -0.130 0.000 0.976 297 D CA 1.711 55.659 54.000 -0.086 0.000 0.831 297 D CB 0.265 41.019 40.800 -0.075 0.000 0.974 297 D HN 0.479 nan 8.370 nan 0.000 0.469 298 I N 0.721 121.182 120.570 -0.182 0.000 2.569 298 I HA 0.221 4.390 4.170 -0.000 0.000 0.290 298 I C -0.459 175.551 176.117 -0.179 0.000 1.088 298 I CA -0.512 60.658 61.300 -0.217 0.000 1.047 298 I CB 2.475 40.260 38.000 -0.358 0.000 1.237 298 I HN -0.302 nan 8.210 nan 0.000 0.421 299 M N 5.307 124.841 119.600 -0.110 0.000 2.264 299 M HA 0.379 4.859 4.480 -0.000 0.000 0.352 299 M C -0.555 175.749 176.300 0.007 0.000 1.173 299 M CA -0.317 54.979 55.300 -0.008 0.000 1.075 299 M CB 1.395 34.056 32.600 0.102 0.000 1.621 299 M HN 0.500 nan 8.290 nan 0.000 0.457 300 Q N 3.327 123.183 119.800 0.093 0.000 2.773 300 Q HA 0.295 4.635 4.340 -0.000 0.000 0.373 300 Q C -2.393 173.717 176.000 0.183 0.000 0.940 300 Q CA -1.734 54.133 55.803 0.106 0.000 1.015 300 Q CB 0.452 29.256 28.738 0.111 0.000 1.349 300 Q HN 0.359 nan 8.270 nan 0.000 0.413 301 P HA -0.095 nan 4.420 nan 0.000 0.269 301 P C -0.599 176.752 177.300 0.085 0.000 1.209 301 P CA 0.160 63.361 63.100 0.169 0.000 0.776 301 P CB 1.109 32.703 31.700 -0.178 0.000 0.876 302 D N 1.844 122.275 120.400 0.052 0.000 2.232 302 D HA 0.069 4.709 4.640 -0.000 0.000 0.242 302 D C 1.305 177.576 176.300 -0.049 0.000 1.093 302 D CA -0.542 53.378 54.000 -0.133 0.000 0.845 302 D CB 1.561 41.916 40.800 -0.742 0.000 1.124 302 D HN -0.028 nan 8.370 nan 0.000 0.467 303 V N 3.967 123.868 119.914 -0.023 0.000 2.469 303 V HA -0.147 3.973 4.120 -0.000 0.000 0.251 303 V C 2.253 178.350 176.094 0.005 0.000 1.064 303 V CA 2.075 64.381 62.300 0.010 0.000 1.066 303 V CB -0.507 31.335 31.823 0.032 0.000 0.667 303 V HN 0.759 nan 8.190 nan 0.000 0.461 304 G N -2.307 106.466 108.800 -0.045 0.000 2.985 304 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.209 304 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.209 304 G C 0.907 176.011 174.900 0.340 0.000 1.165 304 G CA 0.047 45.163 45.100 0.027 0.000 0.776 304 G HN 0.570 nan 8.290 nan 0.000 0.541 305 W N -0.926 120.438 121.300 0.106 0.000 2.942 305 W HA 0.187 4.846 4.660 -0.000 0.000 0.260 305 W C 2.206 178.802 176.519 0.128 0.000 1.101 305 W CA -0.484 56.925 57.345 0.107 0.000 1.436 305 W CB -1.212 28.309 29.460 0.102 0.000 0.883 305 W HN 0.248 nan 8.180 nan 0.000 0.646 306 C N -0.135 119.375 119.300 0.349 0.000 2.481 306 C HA 0.567 5.027 4.460 -0.000 0.000 0.275 306 C C 1.929 177.074 174.990 0.259 0.000 1.419 306 C CA 1.127 60.340 59.018 0.325 0.000 1.773 306 C CB -0.784 27.076 27.740 0.201 0.000 1.862 306 C HN 0.497 nan 8.230 nan 0.000 0.530 307 G N -1.035 107.901 108.800 0.226 0.000 2.613 307 G HA2 0.460 4.420 3.960 -0.000 0.000 0.199 307 G HA3 0.460 4.420 3.960 -0.000 0.000 0.199 307 G C 0.641 175.713 174.900 0.287 0.000 0.991 307 G CA 0.452 45.707 45.100 0.257 0.000 0.756 307 G HN 2.196 nan 8.290 nan 0.000 0.515 308 G N -1.034 107.865 108.800 0.166 0.000 2.434 308 G HA2 0.239 4.199 3.960 -0.000 0.000 0.671 308 G HA3 0.239 4.199 3.960 -0.000 0.000 0.671 308 G C 0.514 175.447 174.900 0.056 0.000 1.280 308 G CA 0.015 45.183 45.100 0.114 0.000 0.975 308 G HN 1.432 nan 8.290 nan 0.000 0.510 309 L N 0.167 121.426 121.223 0.060 0.000 2.083 309 L HA 0.104 4.444 4.340 -0.000 0.000 0.209 309 L C 2.948 179.786 176.870 -0.054 0.000 1.083 309 L CA 3.542 58.364 54.840 -0.030 0.000 0.752 309 L CB -0.994 40.950 42.059 -0.191 0.000 0.899 309 L HN 0.824 nan 8.230 nan 0.000 0.433 310 T N -0.933 113.628 114.554 0.012 0.000 2.720 310 T HA -0.188 4.161 4.350 -0.000 0.000 0.268 310 T C 1.699 176.343 174.700 -0.094 0.000 1.037 310 T CA 2.099 64.177 62.100 -0.037 0.000 1.144 310 T CB -0.507 68.172 68.868 -0.314 0.000 0.864 310 T HN 0.465 nan 8.240 nan 0.000 0.444 311 T N 2.097 116.592 114.554 -0.098 0.000 2.812 311 T HA 0.042 4.391 4.350 -0.000 0.000 0.264 311 T C 1.900 176.561 174.700 -0.065 0.000 1.042 311 T CA 0.628 62.724 62.100 -0.008 0.000 1.140 311 T CB -0.429 68.498 68.868 0.098 0.000 0.870 311 T HN 0.135 nan 8.240 nan 0.000 0.445 312 L N 1.699 122.890 121.223 -0.052 0.000 2.042 312 L HA -0.072 4.267 4.340 -0.000 0.000 0.210 312 L C 2.363 179.204 176.870 -0.049 0.000 1.076 312 L CA 1.598 56.403 54.840 -0.059 0.000 0.749 312 L CB -0.787 41.299 42.059 0.045 0.000 0.893 312 L HN 0.074 nan 8.230 nan 0.000 0.432 313 V N -0.162 119.767 119.914 0.024 0.000 2.407 313 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 313 V C 2.481 178.486 176.094 -0.149 0.000 1.055 313 V CA 2.055 64.356 62.300 0.001 0.000 1.049 313 V CB -0.742 31.120 31.823 0.066 0.000 0.662 313 V HN 0.540 nan 8.190 nan 0.000 0.455 314 E N -0.018 120.121 120.200 -0.103 0.000 2.072 314 E HA -0.133 4.216 4.350 -0.000 0.000 0.190 314 E C 2.194 178.698 176.600 -0.160 0.000 0.982 314 E CA 1.265 57.604 56.400 -0.101 0.000 0.803 314 E CB -0.178 29.496 29.700 -0.043 0.000 0.755 314 E HN 0.548 nan 8.360 nan 0.000 0.453 315 I N 1.408 121.849 120.570 -0.215 0.000 2.286 315 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 315 I C 2.567 178.503 176.117 -0.301 0.000 1.115 315 I CA 0.895 62.026 61.300 -0.282 0.000 1.392 315 I CB -0.317 37.383 38.000 -0.501 0.000 1.065 315 I HN 0.078 nan 8.210 nan 0.000 0.418 316 A N 0.785 123.354 122.820 -0.419 0.000 1.933 316 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 316 A C 2.544 179.876 177.584 -0.421 0.000 1.175 316 A CA 1.887 53.566 52.037 -0.597 0.000 0.628 316 A CB -0.759 17.401 19.000 -1.400 0.000 0.814 316 A HN 0.434 nan 8.150 nan 0.000 0.444 317 A N -0.477 122.147 122.820 -0.326 0.000 1.898 317 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 317 A C 2.114 179.609 177.584 -0.150 0.000 1.181 317 A CA 1.636 53.550 52.037 -0.206 0.000 0.620 317 A CB -0.617 18.296 19.000 -0.145 0.000 0.819 317 A HN 0.743 nan 8.150 nan 0.000 0.442 318 L N 0.051 121.191 121.223 -0.138 0.000 1.989 318 L HA -0.117 4.222 4.340 -0.000 0.000 0.211 318 L C 2.615 179.426 176.870 -0.098 0.000 1.071 318 L CA 2.516 57.299 54.840 -0.095 0.000 0.749 318 L CB -0.974 41.043 42.059 -0.071 0.000 0.890 318 L HN 0.328 nan 8.230 nan 0.000 0.431 319 A N -0.598 122.145 122.820 -0.128 0.000 1.902 319 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 319 A C 2.480 179.995 177.584 -0.115 0.000 1.181 319 A CA 2.013 53.979 52.037 -0.119 0.000 0.623 319 A CB -0.706 18.206 19.000 -0.146 0.000 0.818 319 A HN 0.549 nan 8.150 nan 0.000 0.443 320 K N 0.397 120.713 120.400 -0.139 0.000 2.097 320 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 320 K C 2.243 178.794 176.600 -0.082 0.000 1.049 320 K CA 1.785 58.003 56.287 -0.115 0.000 0.933 320 K CB -0.212 32.207 32.500 -0.136 0.000 0.717 320 K HN 0.611 nan 8.250 nan 0.000 0.442 321 S N 0.316 115.968 115.700 -0.079 0.000 2.419 321 S HA -0.121 4.348 4.470 -0.000 0.000 0.233 321 S C 1.624 176.195 174.600 -0.050 0.000 1.016 321 S CA 0.779 58.944 58.200 -0.058 0.000 0.974 321 S CB -0.212 62.955 63.200 -0.054 0.000 0.786 321 S HN 0.357 nan 8.310 nan 0.000 0.492 322 R N 0.587 121.054 120.500 -0.055 0.000 2.334 322 R HA 0.318 4.658 4.340 -0.000 0.000 0.216 322 R C 1.328 177.601 176.300 -0.045 0.000 0.905 322 R CA 0.347 56.419 56.100 -0.047 0.000 1.064 322 R CB -0.064 30.207 30.300 -0.048 0.000 1.046 322 R HN 0.548 nan 8.270 nan 0.000 0.508 323 G N 1.524 110.294 108.800 -0.050 0.000 2.176 323 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 323 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 323 G C -0.129 174.741 174.900 -0.051 0.000 1.024 323 G CA 0.204 45.277 45.100 -0.045 0.000 0.755 323 G HN 0.363 nan 8.290 nan 0.000 0.507 324 Q N -1.260 118.500 119.800 -0.067 0.000 2.333 324 Q HA 0.808 5.147 4.340 -0.000 0.000 0.266 324 Q C 0.399 176.339 176.000 -0.101 0.000 1.053 324 Q CA -1.022 54.734 55.803 -0.077 0.000 0.890 324 Q CB 1.544 30.234 28.738 -0.078 0.000 1.337 324 Q HN 0.313 nan 8.270 nan 0.000 0.474 325 L N 0.307 121.460 121.223 -0.118 0.000 2.352 325 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 325 L C -0.673 176.093 176.870 -0.174 0.000 1.034 325 L CA -1.071 53.676 54.840 -0.155 0.000 0.806 325 L CB 1.419 43.366 42.059 -0.187 0.000 1.244 325 L HN 0.249 nan 8.230 nan 0.000 0.447 326 V N 2.246 122.050 119.914 -0.182 0.000 2.483 326 V HA 0.397 4.517 4.120 -0.000 0.000 0.297 326 V C -0.468 175.537 176.094 -0.148 0.000 1.027 326 V CA -0.507 61.699 62.300 -0.157 0.000 0.855 326 V CB 2.199 33.922 31.823 -0.167 0.000 0.995 326 V HN 0.437 nan 8.190 nan 0.000 0.424 327 V N 7.030 126.862 119.914 -0.137 0.000 2.385 327 V HA 0.336 4.456 4.120 -0.000 0.000 0.277 327 V C -2.459 173.650 176.094 0.025 0.000 1.012 327 V CA -1.806 60.435 62.300 -0.097 0.000 0.832 327 V CB 1.600 33.327 31.823 -0.160 0.000 1.028 327 V HN 0.694 nan 8.190 nan 0.000 0.436 328 P HA -0.019 nan 4.420 nan 0.000 0.267 328 P C -0.316 177.049 177.300 0.109 0.000 1.201 328 P CA 0.187 63.332 63.100 0.076 0.000 0.775 328 P CB 0.289 32.028 31.700 0.066 0.000 0.854 329 H N 2.435 121.495 119.070 -0.017 0.000 2.668 329 H HA 0.243 4.798 4.556 -0.000 0.000 0.303 329 H C 1.310 176.532 175.328 -0.177 0.000 1.074 329 H CA 0.751 56.755 56.048 -0.074 0.000 1.406 329 H CB -0.112 29.569 29.762 -0.137 0.000 1.442 329 H HN 0.705 nan 8.280 nan 0.000 0.482 330 G N 4.165 112.616 108.800 -0.580 0.000 2.698 330 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.337 330 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.337 330 G C 0.789 175.604 174.900 -0.142 0.000 1.286 330 G CA 1.948 46.765 45.100 -0.471 0.000 1.000 330 G HN 1.229 nan 8.290 nan 0.000 0.547 331 S N -1.880 113.824 115.700 0.006 0.000 2.691 331 S HA -0.245 4.225 4.470 -0.000 0.000 0.262 331 S C 1.721 176.342 174.600 0.035 0.000 1.284 331 S CA 2.031 60.338 58.200 0.178 0.000 1.372 331 S CB -1.739 61.537 63.200 0.126 0.000 1.693 331 S HN 2.713 nan 8.310 nan 0.000 0.647 332 S N -0.366 115.156 115.700 -0.296 0.000 3.711 332 S HA -0.371 4.099 4.470 -0.000 0.000 0.625 332 S C 1.477 175.501 174.600 -0.961 0.000 2.458 332 S CA 3.427 61.323 58.200 -0.508 0.000 4.059 332 S CB -1.319 61.718 63.200 -0.272 0.000 0.257 332 S HN 1.811 nan 8.310 nan 0.000 0.974 333 V N 0.049 119.597 119.914 -0.610 0.000 2.568 333 V HA -0.105 4.015 4.120 -0.000 0.000 0.253 333 V C 1.956 177.903 176.094 -0.245 0.000 1.072 333 V CA 2.674 64.783 62.300 -0.319 0.000 1.084 333 V CB -1.619 30.123 31.823 -0.135 0.000 0.676 333 V HN 0.738 nan 8.190 nan 0.000 0.469 334 Y N 1.220 121.381 120.300 -0.232 0.000 2.352 334 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 334 Y C 3.080 178.914 175.900 -0.109 0.000 1.136 334 Y CA 1.352 59.190 58.100 -0.436 0.000 1.227 334 Y CB -0.866 37.313 38.460 -0.469 0.000 0.991 334 Y HN 0.404 nan 8.280 nan 0.000 0.545 335 S N -1.289 114.402 115.700 -0.014 0.000 2.412 335 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 335 S C 1.680 176.317 174.600 0.062 0.000 1.048 335 S CA 0.667 58.879 58.200 0.019 0.000 0.954 335 S CB -0.477 62.736 63.200 0.020 0.000 0.840 335 S HN 0.593 nan 8.310 nan 0.000 0.503 336 H N 0.248 119.358 119.070 0.067 0.000 2.289 336 H HA -0.130 4.426 4.556 -0.000 0.000 0.294 336 H C 2.100 177.359 175.328 -0.116 0.000 1.095 336 H CA 1.987 58.025 56.048 -0.017 0.000 1.256 336 H CB -0.372 29.403 29.762 0.020 0.000 1.359 336 H HN 0.492 nan 8.280 nan 0.000 0.487 337 H N -0.183 118.979 119.070 0.154 0.000 2.489 337 H HA -0.024 4.532 4.556 -0.000 0.000 0.293 337 H C 2.238 177.526 175.328 -0.067 0.000 1.066 337 H CA 0.853 56.965 56.048 0.106 0.000 1.305 337 H CB 0.144 30.033 29.762 0.213 0.000 1.386 337 H HN 0.472 nan 8.280 nan 0.000 0.551 338 A N 0.733 123.505 122.820 -0.080 0.000 1.862 338 A HA -0.054 4.266 4.320 -0.000 0.000 0.211 338 A C 2.628 179.551 177.584 -1.102 0.000 1.220 338 A CA 1.159 52.899 52.037 -0.496 0.000 0.616 338 A CB -0.870 17.926 19.000 -0.341 0.000 0.878 338 A HN 0.253 nan 8.150 nan 0.000 0.453 339 V N -1.381 118.086 119.914 -0.744 0.000 2.720 339 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 339 V C 2.089 177.946 176.094 -0.395 0.000 1.082 339 V CA 1.891 63.827 62.300 -0.608 0.000 1.101 339 V CB -0.815 30.898 31.823 -0.183 0.000 0.693 339 V HN 0.467 nan 8.190 nan 0.000 0.479 340 I N 1.960 122.323 120.570 -0.345 0.000 2.916 340 I HA -0.135 4.035 4.170 -0.000 0.000 0.267 340 I C 2.186 178.171 176.117 -0.220 0.000 1.263 340 I CA 1.672 62.800 61.300 -0.288 0.000 1.471 340 I CB 0.000 37.766 38.000 -0.390 0.000 1.089 340 I HN 0.657 nan 8.210 nan 0.000 0.468 341 T N -2.611 111.786 114.554 -0.260 0.000 3.069 341 T HA 0.160 4.510 4.350 -0.000 0.000 0.252 341 T C 0.269 175.023 174.700 0.089 0.000 1.053 341 T CA -0.335 61.709 62.100 -0.093 0.000 0.964 341 T CB -0.235 68.594 68.868 -0.066 0.000 1.005 341 T HN -0.051 nan 8.240 nan 0.000 0.532 342 F N 3.528 123.446 119.950 -0.054 0.000 2.405 342 F HA 0.404 4.931 4.527 -0.000 0.000 0.355 342 F C 1.938 177.697 175.800 -0.068 0.000 1.121 342 F CA -1.739 56.223 58.000 -0.064 0.000 1.112 342 F CB 1.152 40.103 39.000 -0.082 0.000 1.126 342 F HN 0.165 nan 8.300 nan 0.000 0.481 343 T N -1.703 112.928 114.554 0.130 0.000 2.915 343 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 343 T C 1.003 175.714 174.700 0.019 0.000 1.071 343 T CA 1.214 63.343 62.100 0.048 0.000 1.132 343 T CB -0.320 68.561 68.868 0.022 0.000 0.878 343 T HN 0.494 nan 8.240 nan 0.000 0.479 344 N N 0.819 119.520 118.700 0.002 0.000 2.327 344 N HA 0.076 4.815 4.740 -0.000 0.000 0.231 344 N C -0.632 174.831 175.510 -0.077 0.000 1.130 344 N CA -0.315 52.703 53.050 -0.054 0.000 0.845 344 N CB 0.090 38.517 38.487 -0.099 0.000 1.073 344 N HN 0.249 nan 8.380 nan 0.000 0.496 345 T N 2.070 116.604 114.554 -0.034 0.000 3.410 345 T HA 0.251 4.601 4.350 -0.000 0.000 0.328 345 T C -1.966 172.645 174.700 -0.148 0.000 1.567 345 T CA -0.895 61.136 62.100 -0.114 0.000 1.626 345 T CB 1.898 70.789 68.868 0.039 0.000 0.939 345 T HN 0.092 nan 8.240 nan 0.000 0.656 346 P HA 0.022 nan 4.420 nan 0.000 0.230 346 P C -0.006 177.379 177.300 0.142 0.000 1.158 346 P CA 0.665 63.771 63.100 0.009 0.000 0.769 346 P CB -0.128 31.658 31.700 0.144 0.000 0.807 347 F N -3.520 116.483 119.950 0.087 0.000 2.713 347 F HA 0.723 5.249 4.527 -0.000 0.000 0.311 347 F C -0.800 175.032 175.800 0.052 0.000 1.141 347 F CA -1.309 56.735 58.000 0.073 0.000 0.939 347 F CB 0.504 39.681 39.000 0.295 0.000 1.325 347 F HN -0.449 nan 8.300 nan 0.000 0.453 348 S N -0.512 115.268 115.700 0.133 0.000 2.704 348 S HA 0.504 4.974 4.470 -0.000 0.000 0.296 348 S C -1.586 173.126 174.600 0.187 0.000 1.138 348 S CA -0.917 57.309 58.200 0.043 0.000 0.875 348 S CB 2.166 65.174 63.200 -0.320 0.000 1.151 348 S HN 0.816 nan 8.310 nan 0.000 0.500 349 E N 0.405 120.670 120.200 0.108 0.000 2.204 349 E HA 0.484 4.834 4.350 -0.000 0.000 0.276 349 E C -1.808 174.851 176.600 0.097 0.000 0.974 349 E CA -0.495 55.714 56.400 -0.319 0.000 0.815 349 E CB 0.865 30.359 29.700 -0.343 0.000 1.119 349 E HN 0.453 nan 8.360 nan 0.000 0.393 350 F N 5.967 125.787 119.950 -0.218 0.000 2.434 350 F HA 0.315 4.842 4.527 -0.000 0.000 0.355 350 F C -1.576 174.055 175.800 -0.281 0.000 1.115 350 F CA -1.083 56.795 58.000 -0.204 0.000 1.010 350 F CB 0.986 39.850 39.000 -0.228 0.000 1.234 350 F HN 0.406 nan 8.300 nan 0.000 0.439 351 L N 7.382 128.183 121.223 -0.704 0.000 2.283 351 L HA 0.370 4.709 4.340 -0.000 0.000 0.287 351 L C -0.296 176.294 176.870 -0.466 0.000 1.073 351 L CA -0.306 54.260 54.840 -0.458 0.000 0.822 351 L CB 0.388 42.181 42.059 -0.444 0.000 1.186 351 L HN 0.513 nan 8.230 nan 0.000 0.436 352 M N 4.519 124.014 119.600 -0.176 0.000 2.408 352 M HA -0.008 4.472 4.480 -0.000 0.000 0.363 352 M C 1.243 177.761 176.300 0.363 0.000 1.636 352 M CA 0.605 55.928 55.300 0.040 0.000 1.029 352 M CB 0.041 32.621 32.600 -0.033 0.000 2.068 352 M HN 0.793 nan 8.290 nan 0.000 0.466 353 T N -1.305 113.377 114.554 0.213 0.000 3.060 353 T HA 0.054 4.404 4.350 -0.000 0.000 0.249 353 T C 0.925 175.871 174.700 0.409 0.000 1.079 353 T CA -0.135 62.162 62.100 0.328 0.000 1.013 353 T CB 0.134 69.098 68.868 0.160 0.000 0.975 353 T HN 0.585 nan 8.240 nan 0.000 0.518 354 S N 2.809 118.671 115.700 0.271 0.000 2.516 354 S HA 0.204 4.674 4.470 -0.000 0.000 0.282 354 S C -1.479 173.119 174.600 -0.002 0.000 1.286 354 S CA -1.245 57.041 58.200 0.143 0.000 1.066 354 S CB 0.900 64.172 63.200 0.119 0.000 0.884 354 S HN 0.028 nan 8.310 nan 0.000 0.491 355 P HA -0.143 nan 4.420 nan 0.000 0.216 355 P C 0.494 177.715 177.300 -0.132 0.000 1.154 355 P CA 1.409 64.179 63.100 -0.549 0.000 0.865 355 P CB 0.022 31.599 31.700 -0.205 0.000 0.789 356 D N -3.082 117.306 120.400 -0.020 0.000 2.462 356 D HA 0.045 4.685 4.640 -0.000 0.000 0.221 356 D C -0.133 176.154 176.300 -0.022 0.000 1.173 356 D CA -0.599 53.412 54.000 0.018 0.000 0.831 356 D CB -1.273 39.533 40.800 0.009 0.000 1.001 356 D HN 0.066 nan 8.370 nan 0.000 0.499 357 C N 0.925 120.203 119.300 -0.037 0.000 4.356 357 C HA -0.159 4.301 4.460 -0.000 0.000 0.296 357 C C 1.893 176.858 174.990 -0.042 0.000 1.424 357 C CA 0.965 59.920 59.018 -0.106 0.000 2.000 357 C CB -3.301 24.255 27.740 -0.307 0.000 1.262 357 C HN 0.624 nan 8.230 nan 0.000 0.789 358 S N -1.456 114.243 115.700 -0.001 0.000 2.511 358 S HA 0.294 4.763 4.470 -0.000 0.000 0.214 358 S C 0.457 175.076 174.600 0.033 0.000 0.997 358 S CA 0.801 59.006 58.200 0.009 0.000 0.908 358 S CB 0.368 63.569 63.200 0.003 0.000 0.803 358 S HN 1.091 nan 8.310 nan 0.000 0.504 359 T N -0.891 113.698 114.554 0.057 0.000 2.887 359 T HA 0.647 4.996 4.350 -0.000 0.000 0.292 359 T C -0.309 174.464 174.700 0.122 0.000 1.087 359 T CA -0.991 61.151 62.100 0.071 0.000 1.009 359 T CB 1.091 69.996 68.868 0.060 0.000 1.203 359 T HN 0.113 nan 8.240 nan 0.000 0.518 360 L N 1.248 122.532 121.223 0.101 0.000 2.934 360 L HA 0.355 4.695 4.340 -0.000 0.000 0.233 360 L C 1.258 178.246 176.870 0.196 0.000 1.358 360 L CA -0.628 54.290 54.840 0.130 0.000 1.233 360 L CB -0.420 41.621 42.059 -0.030 0.000 1.594 360 L HN 0.575 nan 8.230 nan 0.000 0.439 361 R N 2.927 123.559 120.500 0.220 0.000 2.538 361 R HA 0.101 4.441 4.340 -0.000 0.000 0.282 361 R C -2.050 174.407 176.300 0.261 0.000 1.009 361 R CA -1.193 55.023 56.100 0.193 0.000 1.063 361 R CB 0.517 30.919 30.300 0.169 0.000 0.945 361 R HN 0.034 nan 8.270 nan 0.000 0.414 362 P HA -0.096 nan 4.420 nan 0.000 0.266 362 P C -0.270 177.093 177.300 0.105 0.000 1.193 362 P CA 0.098 63.323 63.100 0.210 0.000 0.770 362 P CB 0.740 32.536 31.700 0.160 0.000 0.836 363 Q N 1.938 121.733 119.800 -0.008 0.000 2.133 363 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 363 Q C 0.578 176.397 176.000 -0.301 0.000 0.991 363 Q CA 2.172 57.776 55.803 -0.332 0.000 0.867 363 Q CB -0.531 27.892 28.738 -0.524 0.000 0.911 363 Q HN 0.462 nan 8.270 nan 0.000 0.417 364 F N 0.148 120.126 119.950 0.046 0.000 2.772 364 F HA 0.269 4.796 4.527 -0.000 0.000 0.302 364 F C -0.342 175.488 175.800 0.050 0.000 1.136 364 F CA -1.279 56.734 58.000 0.021 0.000 1.322 364 F CB -0.218 38.802 39.000 0.032 0.000 0.967 364 F HN -0.031 nan 8.300 nan 0.000 0.513 365 D N 2.796 123.318 120.400 0.202 0.000 2.533 365 D HA -0.016 4.624 4.640 -0.000 0.000 0.236 365 D C -1.798 174.588 176.300 0.142 0.000 1.137 365 D CA -0.626 53.469 54.000 0.158 0.000 0.867 365 D CB 1.012 41.892 40.800 0.133 0.000 1.170 365 D HN 0.049 nan 8.370 nan 0.000 0.474 366 P HA 0.139 nan 4.420 nan 0.000 0.290 366 P C 0.842 178.201 177.300 0.097 0.000 1.519 366 P CA -0.266 62.896 63.100 0.104 0.000 1.189 366 P CB 0.215 31.961 31.700 0.076 0.000 1.569 367 I N -0.125 120.513 120.570 0.114 0.000 2.614 367 I HA -0.034 4.136 4.170 -0.000 0.000 0.258 367 I C 0.235 176.432 176.117 0.134 0.000 1.189 367 I CA 0.950 62.306 61.300 0.094 0.000 1.462 367 I CB -0.209 37.843 38.000 0.086 0.000 1.092 367 I HN -0.142 nan 8.210 nan 0.000 0.442 368 L N 1.159 122.495 121.223 0.190 0.000 2.287 368 L HA 0.364 4.704 4.340 -0.000 0.000 0.287 368 L C -0.463 176.511 176.870 0.173 0.000 1.022 368 L CA -0.270 54.712 54.840 0.237 0.000 0.814 368 L CB 1.129 43.353 42.059 0.275 0.000 1.217 368 L HN -0.075 nan 8.230 nan 0.000 0.420 369 L N 4.137 125.453 121.223 0.155 0.000 2.349 369 L HA 0.244 4.584 4.340 -0.000 0.000 0.275 369 L C 0.299 177.244 176.870 0.125 0.000 1.115 369 L CA -0.419 54.487 54.840 0.110 0.000 0.820 369 L CB 0.339 42.442 42.059 0.074 0.000 1.135 369 L HN 0.660 nan 8.230 nan 0.000 0.445 370 D N 1.233 121.693 120.400 0.100 0.000 2.772 370 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 370 D C 0.308 176.676 176.300 0.114 0.000 1.143 370 D CA 0.875 54.932 54.000 0.096 0.000 0.700 370 D CB -0.557 40.299 40.800 0.093 0.000 1.076 370 D HN 0.675 nan 8.370 nan 0.000 0.430 371 E N 1.374 121.648 120.200 0.123 0.000 2.299 371 E HA 0.169 4.519 4.350 -0.000 0.000 0.272 371 E C -1.927 174.744 176.600 0.119 0.000 1.043 371 E CA -1.285 55.197 56.400 0.136 0.000 0.895 371 E CB 0.823 30.617 29.700 0.157 0.000 1.011 371 E HN 0.032 nan 8.360 nan 0.000 0.432 372 P HA 0.031 nan 4.420 nan 0.000 0.272 372 P C -0.745 176.597 177.300 0.070 0.000 1.223 372 P CA -0.269 62.882 63.100 0.086 0.000 0.784 372 P CB 1.034 32.790 31.700 0.092 0.000 0.923 373 V N -1.661 118.237 119.914 -0.026 0.000 3.040 373 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 373 V C -2.884 173.028 176.094 -0.304 0.000 1.115 373 V CA -3.065 59.153 62.300 -0.138 0.000 0.998 373 V CB 1.152 32.917 31.823 -0.098 0.000 1.042 373 V HN 0.278 nan 8.190 nan 0.000 0.433 374 P HA 0.312 nan 4.420 nan 0.000 0.268 374 P C -0.842 176.211 177.300 -0.411 0.000 1.205 374 P CA 0.065 62.829 63.100 -0.559 0.000 0.771 374 P CB 0.786 31.970 31.700 -0.861 0.000 0.858 375 V N 3.912 123.649 119.914 -0.296 0.000 2.378 375 V HA 0.262 4.382 4.120 -0.000 0.000 0.288 375 V C 0.600 176.546 176.094 -0.248 0.000 1.016 375 V CA -0.361 61.800 62.300 -0.232 0.000 0.840 375 V CB 0.666 32.401 31.823 -0.146 0.000 0.994 375 V HN 0.763 nan 8.190 nan 0.000 0.431 376 N N 4.296 122.829 118.700 -0.280 0.000 2.735 376 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 376 N C 0.968 176.262 175.510 -0.360 0.000 1.083 376 N CA 1.744 54.633 53.050 -0.268 0.000 0.703 376 N CB -1.031 37.356 38.487 -0.167 0.000 1.005 376 N HN 1.684 nan 8.380 nan 0.000 0.550 377 G N -1.285 107.133 108.800 -0.636 0.000 2.153 377 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 377 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 377 G C 0.112 174.871 174.900 -0.235 0.000 0.994 377 G CA 0.844 45.457 45.100 -0.812 0.000 0.698 377 G HN 0.781 nan 8.290 nan 0.000 0.521 378 R N -1.299 119.108 120.500 -0.156 0.000 2.774 378 R HA 0.774 5.114 4.340 -0.000 0.000 0.272 378 R C -0.676 175.635 176.300 0.018 0.000 1.000 378 R CA -0.955 55.172 56.100 0.045 0.000 0.906 378 R CB 1.684 31.972 30.300 -0.020 0.000 1.227 378 R HN 0.135 nan 8.270 nan 0.000 0.468 379 I N 1.636 122.263 120.570 0.096 0.000 2.439 379 I HA 0.222 4.392 4.170 -0.000 0.000 0.283 379 I C -0.284 175.807 176.117 -0.042 0.000 1.023 379 I CA -0.683 60.617 61.300 -0.000 0.000 1.100 379 I CB 1.417 39.389 38.000 -0.046 0.000 1.238 379 I HN 0.498 nan 8.210 nan 0.000 0.445 380 H N 6.846 125.855 119.070 -0.102 0.000 2.707 380 H HA 0.083 4.638 4.556 -0.000 0.000 0.359 380 H C 0.820 176.059 175.328 -0.150 0.000 1.113 380 H CA 0.402 56.383 56.048 -0.111 0.000 1.422 380 H CB 1.543 31.257 29.762 -0.081 0.000 1.443 380 H HN 0.681 nan 8.280 nan 0.000 0.591 381 K N 1.349 121.394 120.400 -0.591 0.000 2.152 381 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 381 K C 1.782 178.294 176.600 -0.145 0.000 1.048 381 K CA 1.688 57.693 56.287 -0.469 0.000 0.933 381 K CB -0.098 32.066 32.500 -0.560 0.000 0.721 381 K HN 0.464 nan 8.250 nan 0.000 0.447 382 S N 0.993 116.791 115.700 0.163 0.000 2.419 382 S HA -0.089 4.380 4.470 -0.000 0.000 0.233 382 S C 2.023 176.698 174.600 0.125 0.000 1.016 382 S CA 1.028 59.352 58.200 0.207 0.000 0.974 382 S CB -0.589 62.764 63.200 0.255 0.000 0.786 382 S HN 0.168 nan 8.310 nan 0.000 0.492 383 V N 1.784 121.752 119.914 0.090 0.000 2.626 383 V HA 0.006 4.125 4.120 -0.000 0.000 0.252 383 V C 2.055 178.191 176.094 0.069 0.000 1.067 383 V CA 1.347 63.681 62.300 0.057 0.000 1.081 383 V CB -0.779 31.059 31.823 0.025 0.000 0.686 383 V HN 0.548 nan 8.190 nan 0.000 0.468 384 L N -0.707 120.534 121.223 0.030 0.000 2.592 384 L HA 0.164 4.503 4.340 -0.000 0.000 0.227 384 L C 0.382 177.428 176.870 0.294 0.000 1.127 384 L CA 0.103 54.990 54.840 0.078 0.000 0.884 384 L CB -0.254 41.626 42.059 -0.300 0.000 1.065 384 L HN 0.209 nan 8.230 nan 0.000 0.457 385 D N 2.578 123.121 120.400 0.238 0.000 2.767 385 D HA 0.162 4.802 4.640 -0.000 0.000 0.231 385 D C 0.128 176.518 176.300 0.150 0.000 1.105 385 D CA 0.568 54.700 54.000 0.221 0.000 1.024 385 D CB 0.144 41.043 40.800 0.165 0.000 1.123 385 D HN 0.280 nan 8.370 nan 0.000 0.470 386 K N 0.519 121.024 120.400 0.175 0.000 2.512 386 K HA 0.429 4.749 4.320 -0.000 0.000 0.263 386 K C -2.776 173.872 176.600 0.080 0.000 0.966 386 K CA -2.048 54.309 56.287 0.117 0.000 0.851 386 K CB 2.457 35.036 32.500 0.133 0.000 1.395 386 K HN -0.168 nan 8.250 nan 0.000 0.440 387 P HA -0.041 nan 4.420 nan 0.000 0.266 387 P C 0.481 177.744 177.300 -0.063 0.000 1.195 387 P CA 0.875 63.961 63.100 -0.023 0.000 0.768 387 P CB 0.551 32.248 31.700 -0.005 0.000 0.838 388 G N 2.295 110.997 108.800 -0.164 0.000 2.583 388 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.292 388 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.292 388 G C 0.351 174.898 174.900 -0.588 0.000 1.203 388 G CA 0.114 45.030 45.100 -0.306 0.000 0.987 388 G HN 0.423 nan 8.290 nan 0.000 0.554 389 F N 3.089 122.887 119.950 -0.254 0.000 2.692 389 F HA 0.423 4.950 4.527 -0.000 0.000 0.303 389 F C 2.198 177.905 175.800 -0.155 0.000 1.114 389 F CA 1.128 58.862 58.000 -0.445 0.000 1.361 389 F CB 0.223 39.059 39.000 -0.273 0.000 1.063 389 F HN 1.522 nan 8.300 nan 0.000 0.550 390 G N 0.813 109.653 108.800 0.067 0.000 2.166 390 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.260 390 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.260 390 G C 0.168 175.169 174.900 0.169 0.000 0.986 390 G CA 0.482 45.673 45.100 0.152 0.000 0.683 390 G HN 0.522 nan 8.290 nan 0.000 0.527 391 V N -4.499 115.526 119.914 0.185 0.000 3.155 391 V HA 0.966 5.086 4.120 -0.000 0.000 0.313 391 V C -0.232 176.094 176.094 0.387 0.000 1.162 391 V CA -1.394 61.048 62.300 0.237 0.000 1.048 391 V CB 2.097 34.051 31.823 0.220 0.000 1.092 391 V HN 0.242 nan 8.190 nan 0.000 0.447 392 E N 0.540 120.959 120.200 0.366 0.000 2.312 392 E HA 0.550 4.900 4.350 -0.000 0.000 0.267 392 E C -1.586 175.072 176.600 0.096 0.000 0.894 392 E CA -1.070 55.508 56.400 0.297 0.000 0.773 392 E CB 2.639 32.409 29.700 0.117 0.000 1.241 392 E HN 0.712 nan 8.360 nan 0.000 0.432 393 L N 2.748 123.670 121.223 -0.502 0.000 2.360 393 L HA 0.164 4.504 4.340 -0.000 0.000 0.276 393 L C -0.214 176.474 176.870 -0.302 0.000 1.121 393 L CA -0.110 54.307 54.840 -0.705 0.000 0.845 393 L CB 0.227 41.574 42.059 -1.187 0.000 1.143 393 L HN 0.370 nan 8.230 nan 0.000 0.452 394 N N 4.403 123.004 118.700 -0.166 0.000 2.508 394 N HA 0.092 4.832 4.740 -0.000 0.000 0.253 394 N C 0.508 175.924 175.510 -0.156 0.000 1.145 394 N CA 0.259 53.245 53.050 -0.106 0.000 0.973 394 N CB 0.148 38.617 38.487 -0.030 0.000 1.305 394 N HN 0.618 nan 8.380 nan 0.000 0.506 395 R N 1.388 121.775 120.500 -0.187 0.000 2.328 395 R HA 0.031 4.371 4.340 -0.000 0.000 0.200 395 R C -0.005 176.209 176.300 -0.143 0.000 0.983 395 R CA 0.204 56.174 56.100 -0.216 0.000 1.062 395 R CB 0.385 30.537 30.300 -0.247 0.000 0.956 395 R HN 0.453 nan 8.270 nan 0.000 0.479 396 D N -0.061 120.280 120.400 -0.097 0.000 2.347 396 D HA -0.018 4.622 4.640 -0.000 0.000 0.213 396 D C 0.269 176.539 176.300 -0.050 0.000 0.985 396 D CA 0.403 54.362 54.000 -0.068 0.000 0.879 396 D CB 0.105 40.878 40.800 -0.045 0.000 0.919 396 D HN 0.141 nan 8.370 nan 0.000 0.526 397 C N 0.374 119.642 119.300 -0.053 0.000 2.604 397 C HA 0.092 4.551 4.460 -0.000 0.000 0.396 397 C C 1.290 176.283 174.990 0.005 0.000 1.282 397 C CA -0.683 58.324 59.018 -0.018 0.000 2.292 397 C CB -0.149 27.574 27.740 -0.028 0.000 2.633 397 C HN 0.369 nan 8.230 nan 0.000 0.620 398 H N 2.133 121.150 119.070 -0.089 0.000 3.195 398 H HA 0.257 4.812 4.556 -0.000 0.000 0.241 398 H C -0.428 174.811 175.328 -0.148 0.000 1.823 398 H CA -0.831 55.154 56.048 -0.105 0.000 1.466 398 H CB -0.298 29.418 29.762 -0.077 0.000 1.819 398 H HN 0.422 nan 8.280 nan 0.000 0.575 399 L N 4.042 125.235 121.223 -0.049 0.000 2.490 399 L HA 0.023 4.363 4.340 -0.000 0.000 0.274 399 L C 0.220 177.003 176.870 -0.144 0.000 1.201 399 L CA 0.709 55.448 54.840 -0.169 0.000 0.869 399 L CB 0.479 42.337 42.059 -0.336 0.000 1.123 399 L HN 0.441 nan 8.230 nan 0.000 0.484 400 K N 3.607 123.812 120.400 -0.326 0.000 2.207 400 K HA 0.434 4.754 4.320 -0.000 0.000 0.255 400 K C -0.421 176.153 176.600 -0.043 0.000 0.941 400 K CA -0.618 55.446 56.287 -0.372 0.000 0.825 400 K CB 1.952 33.850 32.500 -1.003 0.000 1.119 400 K HN 0.400 nan 8.250 nan 0.000 0.430 401 R N 4.204 124.735 120.500 0.053 0.000 2.396 401 R HA 0.188 4.528 4.340 -0.000 0.000 0.292 401 R C -1.534 174.742 176.300 -0.039 0.000 1.240 401 R CA -1.362 54.725 56.100 -0.022 0.000 1.270 401 R CB 0.592 30.845 30.300 -0.079 0.000 1.108 401 R HN 0.341 nan 8.270 nan 0.000 0.573 402 P HA -0.097 nan 4.420 nan 0.000 0.221 402 P C -0.659 176.300 177.300 -0.569 0.000 1.150 402 P CA 1.103 64.043 63.100 -0.266 0.000 0.800 402 P CB 0.302 31.849 31.700 -0.254 0.000 0.787 403 Y N -1.438 118.883 120.300 0.035 0.000 2.576 403 Y HA 0.547 5.097 4.550 -0.000 0.000 0.346 403 Y C 0.522 176.398 175.900 -0.040 0.000 1.018 403 Y CA -0.767 57.330 58.100 -0.004 0.000 1.050 403 Y CB 1.930 40.377 38.460 -0.022 0.000 1.280 403 Y HN -0.293 nan 8.280 nan 0.000 0.474 404 S N 0.647 116.435 115.700 0.146 0.000 2.651 404 S HA 0.645 5.115 4.470 -0.000 0.000 0.279 404 S C -1.511 173.158 174.600 0.115 0.000 1.148 404 S CA -0.888 57.345 58.200 0.056 0.000 0.837 404 S CB 2.175 65.358 63.200 -0.028 0.000 1.138 404 S HN 0.841 nan 8.310 nan 0.000 0.478 405 H N 0.000 119.038 119.070 -0.053 0.000 2.539 405 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 405 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 405 H CB 0.000 29.719 29.762 -0.072 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496