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 3d47_1_F 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 32.603 32.600 0.005 0.000 1.302 2 E N 2.210 122.412 120.200 0.004 0.000 2.438 2 E HA 0.318 4.667 4.350 -0.001 0.000 0.261 2 E C -0.609 175.995 176.600 0.006 0.000 1.103 2 E CA 0.468 56.871 56.400 0.004 0.000 0.959 2 E CB 0.401 30.103 29.700 0.004 0.000 0.958 2 E HN 0.488 nan 8.360 nan 0.000 0.447 3 N N 1.864 120.568 118.700 0.006 0.000 2.525 3 N HA 0.142 4.882 4.740 -0.001 0.000 0.271 3 N C 0.120 175.635 175.510 0.009 0.000 1.194 3 N CA -0.173 52.882 53.050 0.007 0.000 0.964 3 N CB 0.363 38.854 38.487 0.007 0.000 1.126 3 N HN 0.438 nan 8.380 nan 0.000 0.452 4 I N -1.550 119.027 120.570 0.012 0.000 3.060 4 I HA 0.160 4.330 4.170 -0.001 0.000 0.285 4 I C 0.957 177.083 176.117 0.016 0.000 1.190 4 I CA -0.662 60.647 61.300 0.015 0.000 1.363 4 I CB 0.528 38.541 38.000 0.021 0.000 1.396 4 I HN 0.380 nan 8.210 nan 0.000 0.607 5 M N 3.905 123.516 119.600 0.017 0.000 2.252 5 M HA 0.135 4.615 4.480 -0.001 0.000 0.333 5 M C -0.011 176.305 176.300 0.026 0.000 1.111 5 M CA 0.145 55.455 55.300 0.017 0.000 1.140 5 M CB 0.511 33.119 32.600 0.013 0.000 1.538 5 M HN 0.901 nan 8.290 nan 0.000 0.448 6 T N 4.114 118.681 114.554 0.022 0.000 2.799 6 T HA 0.601 4.951 4.350 -0.001 0.000 0.286 6 T C -0.439 174.282 174.700 0.035 0.000 0.973 6 T CA -0.935 61.180 62.100 0.025 0.000 1.035 6 T CB 0.790 69.668 68.868 0.017 0.000 0.932 6 T HN 0.663 nan 8.240 nan 0.000 0.469 7 L N 4.522 125.771 121.223 0.042 0.000 2.329 7 L HA 0.576 4.916 4.340 -0.001 0.000 0.279 7 L C -1.781 175.111 176.870 0.036 0.000 1.014 7 L CA -2.301 52.573 54.840 0.057 0.000 0.814 7 L CB 1.822 43.935 42.059 0.090 0.000 1.257 7 L HN 0.575 nan 8.230 nan 0.000 0.424 8 P HA 0.276 nan 4.420 nan 0.000 0.276 8 P C -1.137 176.170 177.300 0.012 0.000 1.252 8 P CA -0.654 62.459 63.100 0.022 0.000 0.802 8 P CB 1.197 32.913 31.700 0.027 0.000 1.035 9 K N 0.874 121.272 120.400 -0.003 0.000 2.090 9 K HA 0.426 4.746 4.320 -0.001 0.000 0.250 9 K C 0.426 177.016 176.600 -0.017 0.000 1.004 9 K CA -0.855 55.423 56.287 -0.015 0.000 0.919 9 K CB 0.652 33.139 32.500 -0.023 0.000 1.045 9 K HN 0.465 nan 8.250 nan 0.000 0.471 10 I N 2.156 122.714 120.570 -0.020 0.000 2.416 10 I HA 0.021 4.191 4.170 -0.001 0.000 0.288 10 I C 1.655 177.741 176.117 -0.052 0.000 1.051 10 I CA 0.183 61.475 61.300 -0.014 0.000 1.375 10 I CB 0.863 38.864 38.000 0.002 0.000 1.407 10 I HN 0.579 nan 8.210 nan 0.000 0.516 11 K N 5.130 125.473 120.400 -0.095 0.000 2.161 11 K HA 0.140 4.460 4.320 -0.001 0.000 0.205 11 K C 0.307 176.682 176.600 -0.376 0.000 1.035 11 K CA 0.524 56.639 56.287 -0.287 0.000 0.970 11 K CB 0.461 32.727 32.500 -0.391 0.000 0.866 11 K HN 0.560 nan 8.250 nan 0.000 0.461 12 H N -1.111 118.000 119.070 0.068 0.000 2.907 12 H HA 0.452 5.007 4.556 -0.001 0.000 0.361 12 H C -1.493 173.905 175.328 0.116 0.000 1.194 12 H CA -0.847 55.254 56.048 0.088 0.000 1.152 12 H CB 1.922 31.721 29.762 0.062 0.000 1.867 12 H HN -0.039 nan 8.280 nan 0.000 0.561 13 V N 1.939 122.034 119.914 0.301 0.000 2.655 13 V HA 0.475 4.595 4.120 -0.001 0.000 0.301 13 V C -1.240 174.960 176.094 0.176 0.000 1.082 13 V CA -0.470 61.951 62.300 0.201 0.000 0.899 13 V CB 1.697 33.597 31.823 0.128 0.000 1.014 13 V HN 0.721 nan 8.190 nan 0.000 0.429 14 R N 4.399 124.943 120.500 0.073 0.000 2.854 14 R HA 0.942 5.281 4.340 -0.001 0.000 0.271 14 R C -1.004 175.132 176.300 -0.274 0.000 0.994 14 R CA -0.556 55.435 56.100 -0.182 0.000 0.945 14 R CB 2.384 32.412 30.300 -0.453 0.000 1.194 14 R HN 0.855 nan 8.270 nan 0.000 0.476 15 A N 1.517 124.079 122.820 -0.431 0.000 2.398 15 A HA 0.669 4.989 4.320 -0.001 0.000 0.301 15 A C -1.504 175.937 177.584 -0.238 0.000 1.041 15 A CA -0.685 51.259 52.037 -0.156 0.000 0.711 15 A CB 1.233 20.257 19.000 0.040 0.000 1.240 15 A HN 0.587 nan 8.150 nan 0.000 0.420 16 W N 0.853 122.250 121.300 0.162 0.000 2.894 16 W HA 0.734 5.394 4.660 -0.000 0.000 0.345 16 W C -0.775 175.882 176.519 0.230 0.000 1.152 16 W CA -0.464 56.959 57.345 0.130 0.000 1.089 16 W CB 1.935 31.403 29.460 0.014 0.000 1.454 16 W HN 0.795 nan 8.180 nan 0.000 0.589 17 F N 0.573 120.707 119.950 0.308 0.000 2.668 17 F HA 0.766 5.293 4.527 -0.000 0.000 0.309 17 F C -1.307 174.581 175.800 0.147 0.000 1.117 17 F CA -1.582 56.529 58.000 0.185 0.000 0.951 17 F CB 0.790 39.875 39.000 0.142 0.000 1.323 17 F HN 0.237 nan 8.300 nan 0.000 0.451 18 I N 0.058 120.774 120.570 0.243 0.000 2.894 18 I HA 0.983 5.153 4.170 -0.001 0.000 0.302 18 I C 0.157 176.422 176.117 0.247 0.000 1.188 18 I CA -0.792 60.576 61.300 0.113 0.000 1.014 18 I CB 1.771 39.795 38.000 0.040 0.000 1.242 18 I HN 1.498 nan 8.210 nan 0.000 0.430 19 G N 2.320 111.240 108.800 0.201 0.000 2.698 19 G HA2 0.373 4.333 3.960 -0.001 0.000 0.233 19 G HA3 0.373 4.333 3.960 -0.001 0.000 0.233 19 G C 0.273 175.310 174.900 0.229 0.000 1.352 19 G CA 0.062 45.269 45.100 0.179 0.000 0.879 19 G HN 2.861 nan 8.290 nan 0.000 0.567 20 G N -2.714 106.168 108.800 0.137 0.000 2.756 20 G HA2 0.400 4.360 3.960 -0.001 0.000 0.678 20 G HA3 0.400 4.360 3.960 -0.001 0.000 0.678 20 G C 1.187 176.131 174.900 0.073 0.000 1.349 20 G CA 1.139 46.293 45.100 0.090 0.000 0.847 20 G HN 2.491 nan 8.290 nan 0.000 0.548 21 A N -0.869 121.966 122.820 0.025 0.000 2.125 21 A HA 0.259 4.579 4.320 -0.001 0.000 0.219 21 A C 2.298 179.905 177.584 0.038 0.000 1.156 21 A CA 2.959 55.008 52.037 0.020 0.000 0.671 21 A CB -0.562 18.434 19.000 -0.007 0.000 0.794 21 A HN 2.357 nan 8.150 nan 0.000 0.459 22 T N -4.612 109.978 114.554 0.060 0.000 3.134 22 T HA 0.698 5.048 4.350 -0.001 0.000 0.260 22 T C 0.391 175.234 174.700 0.237 0.000 1.027 22 T CA 0.485 62.651 62.100 0.110 0.000 0.913 22 T CB 0.156 69.058 68.868 0.057 0.000 1.046 22 T HN 0.665 nan 8.240 nan 0.000 0.553 23 A N 0.908 123.869 122.820 0.235 0.000 3.502 23 A HA 0.741 5.061 4.320 -0.001 0.000 0.264 23 A C -1.119 176.542 177.584 0.128 0.000 1.099 23 A CA -0.861 51.306 52.037 0.217 0.000 0.690 23 A CB 0.598 19.787 19.000 0.314 0.000 1.449 23 A HN 0.324 nan 8.150 nan 0.000 0.700 24 E N 1.077 121.344 120.200 0.111 0.000 2.194 24 E HA 0.280 4.630 4.350 -0.001 0.000 0.284 24 E C -0.239 176.409 176.600 0.080 0.000 1.035 24 E CA -0.387 56.063 56.400 0.084 0.000 0.836 24 E CB 0.490 30.242 29.700 0.086 0.000 1.070 24 E HN 0.450 nan 8.360 nan 0.000 0.401 25 K N 3.139 123.576 120.400 0.061 0.000 2.448 25 K HA 0.096 4.416 4.320 -0.001 0.000 0.278 25 K C 0.476 177.103 176.600 0.045 0.000 1.009 25 K CA 1.047 57.362 56.287 0.047 0.000 0.995 25 K CB 0.285 32.803 32.500 0.030 0.000 0.917 25 K HN 0.779 nan 8.250 nan 0.000 0.481 26 G N 2.362 111.185 108.800 0.039 0.000 2.132 26 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.228 26 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.228 26 G C 0.637 175.568 174.900 0.051 0.000 1.000 26 G CA 0.318 45.441 45.100 0.038 0.000 0.693 26 G HN 0.794 nan 8.290 nan 0.000 0.515 27 A N -0.452 122.403 122.820 0.058 0.000 2.121 27 A HA 0.486 4.805 4.320 -0.001 0.000 0.218 27 A C 2.873 180.490 177.584 0.055 0.000 1.154 27 A CA 2.053 54.126 52.037 0.060 0.000 0.679 27 A CB -0.572 18.471 19.000 0.073 0.000 0.795 27 A HN 2.662 nan 8.150 nan 0.000 0.458 28 G N -1.443 107.390 108.800 0.054 0.000 2.583 28 G HA2 0.129 4.089 3.960 -0.001 0.000 0.292 28 G HA3 0.129 4.089 3.960 -0.001 0.000 0.292 28 G C 1.458 176.395 174.900 0.062 0.000 1.203 28 G CA 1.089 46.224 45.100 0.059 0.000 0.987 28 G HN 2.342 nan 8.290 nan 0.000 0.554 29 G N -1.588 107.264 108.800 0.087 0.000 2.536 29 G HA2 0.149 4.109 3.960 -0.001 0.000 0.280 29 G HA3 0.149 4.109 3.960 -0.001 0.000 0.280 29 G C 1.971 176.897 174.900 0.043 0.000 1.152 29 G CA 2.147 47.292 45.100 0.075 0.000 0.970 29 G HN 2.437 nan 8.290 nan 0.000 0.549 30 G N 0.064 108.781 108.800 -0.139 0.000 2.422 30 G HA2 0.149 4.109 3.960 -0.001 0.000 0.218 30 G HA3 0.149 4.109 3.960 -0.001 0.000 0.218 30 G C 0.697 175.485 174.900 -0.186 0.000 1.140 30 G CA 1.467 46.364 45.100 -0.337 0.000 0.775 30 G HN 0.830 nan 8.290 nan 0.000 0.545 31 D N -0.216 120.163 120.400 -0.035 0.000 2.402 31 D HA 0.182 4.822 4.640 -0.001 0.000 0.235 31 D C 0.892 177.212 176.300 0.033 0.000 1.226 31 D CA -0.769 53.268 54.000 0.062 0.000 0.918 31 D CB 0.165 41.033 40.800 0.114 0.000 1.043 31 D HN 0.306 nan 8.370 nan 0.000 0.506 32 Y N 1.650 122.021 120.300 0.118 0.000 2.228 32 Y HA -0.222 4.327 4.550 -0.001 0.000 0.285 32 Y C 1.764 177.494 175.900 -0.283 0.000 1.178 32 Y CA 1.425 59.462 58.100 -0.105 0.000 1.202 32 Y CB -0.487 37.843 38.460 -0.216 0.000 0.974 32 Y HN 0.627 nan 8.280 nan 0.000 0.527 33 H N -1.940 117.233 119.070 0.173 0.000 2.539 33 H HA 0.052 4.608 4.556 -0.001 0.000 0.267 33 H C 0.246 175.518 175.328 -0.094 0.000 0.982 33 H CA 0.237 56.258 56.048 -0.045 0.000 1.146 33 H CB 0.103 29.837 29.762 -0.047 0.000 1.382 33 H HN 0.069 nan 8.280 nan 0.000 0.577 34 D N 1.723 122.150 120.400 0.045 0.000 2.713 34 D HA 0.023 4.662 4.640 -0.001 0.000 0.229 34 D C -0.205 176.085 176.300 -0.018 0.000 1.136 34 D CA -0.191 53.820 54.000 0.019 0.000 1.010 34 D CB -0.057 40.774 40.800 0.052 0.000 1.084 34 D HN 0.186 nan 8.370 nan 0.000 0.495 35 Q N 0.025 119.777 119.800 -0.080 0.000 2.286 35 Q HA 0.619 4.958 4.340 -0.001 0.000 0.250 35 Q C 0.745 176.736 176.000 -0.015 0.000 1.021 35 Q CA -0.982 54.772 55.803 -0.083 0.000 0.930 35 Q CB 0.862 29.405 28.738 -0.324 0.000 1.266 35 Q HN 0.324 nan 8.270 nan 0.000 0.491 36 G N -0.882 107.950 108.800 0.053 0.000 2.630 36 G HA2 0.520 4.480 3.960 -0.001 0.000 0.223 36 G HA3 0.520 4.480 3.960 -0.001 0.000 0.223 36 G C -0.118 174.819 174.900 0.061 0.000 1.434 36 G CA -0.075 45.059 45.100 0.057 0.000 1.057 36 G HN 0.489 nan 8.290 nan 0.000 0.570 37 G N -1.872 106.964 108.800 0.060 0.000 2.547 37 G HA2 0.369 4.328 3.960 -0.001 0.000 0.291 37 G HA3 0.369 4.328 3.960 -0.001 0.000 0.291 37 G C 0.246 175.192 174.900 0.076 0.000 1.211 37 G CA -0.062 45.070 45.100 0.054 0.000 0.950 37 G HN 0.676 nan 8.290 nan 0.000 0.504 38 N N -0.422 118.316 118.700 0.065 0.000 2.708 38 N HA -0.171 4.569 4.740 -0.001 0.000 0.249 38 N C -0.256 175.304 175.510 0.084 0.000 1.097 38 N CA 0.958 54.046 53.050 0.064 0.000 0.710 38 N CB -1.159 37.354 38.487 0.045 0.000 1.032 38 N HN 0.677 nan 8.380 nan 0.000 0.551 39 H N 0.398 119.474 119.070 0.010 0.000 2.458 39 H HA 0.086 4.642 4.556 -0.000 0.000 0.330 39 H C 1.467 176.779 175.328 -0.025 0.000 1.111 39 H CA -0.430 55.615 56.048 -0.005 0.000 1.245 39 H CB 0.458 30.167 29.762 -0.090 0.000 1.456 39 H HN 0.348 nan 8.280 nan 0.000 0.488 40 W N 5.365 126.768 121.300 0.171 0.000 2.342 40 W HA -0.139 4.521 4.660 -0.001 0.000 0.297 40 W C 1.038 177.698 176.519 0.236 0.000 1.213 40 W CA 0.471 57.921 57.345 0.176 0.000 1.251 40 W CB -0.891 28.634 29.460 0.109 0.000 1.136 40 W HN 0.554 nan 8.180 nan 0.000 0.526 41 I N 1.650 121.542 120.570 -1.130 0.000 3.164 41 I HA -0.215 3.955 4.170 -0.001 0.000 0.278 41 I C 0.866 176.649 176.117 -0.557 0.000 1.320 41 I CA 1.880 62.363 61.300 -1.360 0.000 1.422 41 I CB -0.422 36.767 38.000 -1.352 0.000 1.066 41 I HN -0.105 nan 8.210 nan 0.000 0.503 42 D N -0.544 119.687 120.400 -0.282 0.000 2.540 42 D HA 0.015 4.654 4.640 -0.001 0.000 0.229 42 D C -0.117 176.152 176.300 -0.052 0.000 1.250 42 D CA -0.181 53.710 54.000 -0.182 0.000 0.817 42 D CB 0.143 40.848 40.800 -0.159 0.000 1.060 42 D HN 0.057 nan 8.370 nan 0.000 0.508 43 D N -0.000 120.423 120.400 0.038 0.000 2.517 43 D HA 0.092 4.731 4.640 -0.001 0.000 0.220 43 D C -0.358 176.075 176.300 0.222 0.000 1.158 43 D CA -0.094 53.981 54.000 0.125 0.000 0.992 43 D CB -0.705 40.194 40.800 0.165 0.000 1.058 43 D HN 0.263 nan 8.370 nan 0.000 0.516 44 H N 2.253 121.334 119.070 0.019 0.000 2.677 44 H HA -0.177 4.379 4.556 -0.000 0.000 0.321 44 H C -0.505 174.867 175.328 0.074 0.000 1.171 44 H CA -0.001 56.041 56.048 -0.010 0.000 1.139 44 H CB -0.935 28.744 29.762 -0.139 0.000 1.515 44 H HN 0.296 nan 8.280 nan 0.000 0.423 45 I N 1.143 121.739 120.570 0.044 0.000 2.441 45 I HA 0.283 4.453 4.170 -0.001 0.000 0.287 45 I C 1.368 177.455 176.117 -0.051 0.000 1.049 45 I CA 0.287 61.563 61.300 -0.040 0.000 1.381 45 I CB 0.557 38.479 38.000 -0.130 0.000 1.409 45 I HN 0.502 nan 8.210 nan 0.000 0.523 46 A N 5.886 128.698 122.820 -0.013 0.000 2.477 46 A HA 0.511 4.830 4.320 -0.001 0.000 0.246 46 A C 0.605 178.284 177.584 0.159 0.000 1.078 46 A CA 0.140 52.215 52.037 0.063 0.000 0.770 46 A CB -0.010 19.049 19.000 0.098 0.000 1.011 46 A HN 0.907 nan 8.150 nan 0.000 0.494 47 T N -0.775 113.884 114.554 0.175 0.000 2.754 47 T HA 0.616 4.966 4.350 -0.001 0.000 0.296 47 T C -2.694 172.070 174.700 0.107 0.000 1.205 47 T CA -1.140 61.126 62.100 0.276 0.000 1.009 47 T CB 1.247 70.315 68.868 0.333 0.000 1.368 47 T HN 0.124 nan 8.240 nan 0.000 0.509 48 P HA 0.123 nan 4.420 nan 0.000 0.230 48 P C 1.144 178.363 177.300 -0.134 0.000 1.158 48 P CA 0.741 63.788 63.100 -0.088 0.000 0.769 48 P CB 0.040 31.646 31.700 -0.156 0.000 0.807 49 M N -1.820 117.682 119.600 -0.165 0.000 2.382 49 M HA 0.096 4.575 4.480 -0.001 0.000 0.247 49 M C 1.535 177.858 176.300 0.040 0.000 1.104 49 M CA 0.728 55.975 55.300 -0.087 0.000 1.030 49 M CB -0.879 31.497 32.600 -0.373 0.000 1.424 49 M HN -0.036 nan 8.290 nan 0.000 0.486 50 S N 1.110 116.812 115.700 0.004 0.000 2.547 50 S HA -0.124 4.345 4.470 -0.001 0.000 0.235 50 S C 1.577 176.043 174.600 -0.223 0.000 0.980 50 S CA 0.681 58.884 58.200 0.006 0.000 0.941 50 S CB -0.660 62.575 63.200 0.057 0.000 0.763 50 S HN 0.645 nan 8.310 nan 0.000 0.532 51 K N -0.345 119.729 120.400 -0.544 0.000 2.432 51 K HA 0.017 4.337 4.320 -0.001 0.000 0.196 51 K C -0.599 175.632 176.600 -0.614 0.000 1.038 51 K CA 0.220 55.858 56.287 -1.082 0.000 0.986 51 K CB -0.291 31.663 32.500 -0.910 0.000 0.782 51 K HN 0.395 nan 8.250 nan 0.000 0.485 52 Y N 2.632 122.847 120.300 -0.141 0.000 2.341 52 Y HA 0.199 4.748 4.550 -0.001 0.000 0.340 52 Y C 1.438 177.321 175.900 -0.029 0.000 0.997 52 Y CA -1.486 56.599 58.100 -0.024 0.000 1.149 52 Y CB 1.525 40.069 38.460 0.140 0.000 1.171 52 Y HN 0.034 nan 8.280 nan 0.000 0.494 53 R N 0.219 120.781 120.500 0.103 0.000 2.117 53 R HA -0.202 4.138 4.340 -0.001 0.000 0.243 53 R C 0.387 176.663 176.300 -0.040 0.000 1.143 53 R CA 2.345 58.469 56.100 0.039 0.000 0.968 53 R CB -0.148 30.172 30.300 0.034 0.000 0.863 53 R HN 0.491 nan 8.270 nan 0.000 0.444 54 D N -0.378 119.921 120.400 -0.170 0.000 2.312 54 D HA -0.108 4.532 4.640 -0.001 0.000 0.211 54 D C 0.430 176.373 176.300 -0.595 0.000 0.964 54 D CA 1.082 54.808 54.000 -0.456 0.000 0.877 54 D CB 0.079 40.424 40.800 -0.758 0.000 0.924 54 D HN 0.446 nan 8.370 nan 0.000 0.515 55 Y N -0.168 120.190 120.300 0.097 0.000 2.682 55 Y HA 0.218 4.768 4.550 -0.000 0.000 0.251 55 Y C 1.762 177.715 175.900 0.089 0.000 1.172 55 Y CA -0.635 57.543 58.100 0.130 0.000 1.186 55 Y CB 0.182 38.765 38.460 0.204 0.000 1.216 55 Y HN -0.095 nan 8.280 nan 0.000 0.540 56 E N 0.519 120.771 120.200 0.086 0.000 2.086 56 E HA -0.204 4.146 4.350 -0.001 0.000 0.190 56 E C 1.928 178.390 176.600 -0.229 0.000 0.975 56 E CA 0.971 57.337 56.400 -0.057 0.000 0.813 56 E CB 0.325 30.005 29.700 -0.034 0.000 0.768 56 E HN 0.307 nan 8.360 nan 0.000 0.457 57 Q N 0.795 120.541 119.800 -0.090 0.000 2.123 57 Q HA 0.037 4.377 4.340 -0.001 0.000 0.199 57 Q C 0.162 176.140 176.000 -0.036 0.000 0.966 57 Q CA 0.892 56.671 55.803 -0.041 0.000 0.845 57 Q CB 0.275 29.046 28.738 0.056 0.000 0.907 57 Q HN 0.095 nan 8.270 nan 0.000 0.439 58 S N -0.777 114.912 115.700 -0.018 0.000 2.532 58 S HA 0.437 4.906 4.470 -0.001 0.000 0.299 58 S C 0.100 174.640 174.600 -0.101 0.000 1.105 58 S CA -0.763 57.404 58.200 -0.056 0.000 1.018 58 S CB 0.947 64.119 63.200 -0.048 0.000 1.021 58 S HN 0.357 nan 8.310 nan 0.000 0.483 59 R N 2.482 122.824 120.500 -0.264 0.000 2.148 59 R HA -0.006 4.333 4.340 -0.001 0.000 0.223 59 R C 1.939 177.679 176.300 -0.934 0.000 1.088 59 R CA 1.052 56.757 56.100 -0.657 0.000 0.985 59 R CB -0.100 29.806 30.300 -0.657 0.000 0.880 59 R HN 0.724 nan 8.270 nan 0.000 0.451 60 Q N 0.248 119.762 119.800 -0.477 0.000 2.124 60 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 60 Q C 2.203 178.048 176.000 -0.258 0.000 0.977 60 Q CA 1.959 57.552 55.803 -0.350 0.000 0.850 60 Q CB -0.036 28.589 28.738 -0.189 0.000 0.901 60 Q HN 0.346 nan 8.270 nan 0.000 0.429 61 S N 0.773 116.392 115.700 -0.135 0.000 2.400 61 S HA -0.170 4.299 4.470 -0.001 0.000 0.232 61 S C 1.576 176.300 174.600 0.206 0.000 1.025 61 S CA 1.220 59.464 58.200 0.073 0.000 0.993 61 S CB -0.540 62.755 63.200 0.158 0.000 0.808 61 S HN 0.559 nan 8.310 nan 0.000 0.478 62 F N 0.744 120.742 119.950 0.081 0.000 2.765 62 F HA 0.630 5.157 4.527 -0.000 0.000 0.302 62 F C 1.238 176.952 175.800 -0.143 0.000 1.111 62 F CA -0.741 57.144 58.000 -0.193 0.000 1.359 62 F CB -0.624 38.151 39.000 -0.374 0.000 1.097 62 F HN 0.313 nan 8.300 nan 0.000 0.577 63 G N 1.702 110.382 108.800 -0.200 0.000 2.167 63 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.194 63 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.194 63 G C 0.663 175.471 174.900 -0.153 0.000 1.027 63 G CA 0.173 45.207 45.100 -0.110 0.000 0.717 63 G HN 0.584 nan 8.290 nan 0.000 0.501 64 I N 0.357 120.645 120.570 -0.470 0.000 3.001 64 I HA -0.041 4.129 4.170 -0.001 0.000 0.268 64 I C 1.748 177.802 176.117 -0.105 0.000 1.267 64 I CA 1.544 62.661 61.300 -0.304 0.000 1.472 64 I CB 0.070 37.688 38.000 -0.637 0.000 1.089 64 I HN 0.390 nan 8.210 nan 0.000 0.468 65 N N -0.417 118.217 118.700 -0.110 0.000 2.214 65 N HA 0.001 4.741 4.740 -0.001 0.000 0.214 65 N C 1.098 176.608 175.510 -0.001 0.000 1.132 65 N CA 0.096 53.133 53.050 -0.022 0.000 0.856 65 N CB -0.238 38.223 38.487 -0.043 0.000 1.020 65 N HN 0.126 nan 8.380 nan 0.000 0.509 66 V N 0.946 120.854 119.914 -0.011 0.000 2.515 66 V HA -0.125 3.994 4.120 -0.001 0.000 0.250 66 V C 2.295 178.387 176.094 -0.004 0.000 1.058 66 V CA 1.257 63.553 62.300 -0.007 0.000 1.064 66 V CB -0.451 31.364 31.823 -0.014 0.000 0.675 66 V HN 0.273 nan 8.190 nan 0.000 0.461 67 L N -0.386 120.842 121.223 0.008 0.000 2.044 67 L HA 0.285 4.625 4.340 -0.001 0.000 0.205 67 L C 1.523 178.411 176.870 0.029 0.000 1.075 67 L CA 1.096 55.936 54.840 0.001 0.000 0.747 67 L CB -1.094 40.970 42.059 0.009 0.000 0.903 67 L HN 0.546 nan 8.230 nan 0.000 0.435 68 G N -0.137 108.706 108.800 0.071 0.000 2.693 68 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.226 68 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.226 68 G C -0.248 174.726 174.900 0.123 0.000 1.354 68 G CA -0.358 44.809 45.100 0.111 0.000 0.873 68 G HN 0.113 nan 8.290 nan 0.000 0.562 69 T N 0.769 115.413 114.554 0.152 0.000 2.806 69 T HA 0.515 4.864 4.350 -0.001 0.000 0.290 69 T C 0.194 175.008 174.700 0.190 0.000 0.966 69 T CA 0.075 62.251 62.100 0.127 0.000 1.060 69 T CB 1.476 70.390 68.868 0.077 0.000 0.927 69 T HN 1.060 nan 8.240 nan 0.000 0.485 70 L N 4.887 126.200 121.223 0.149 0.000 2.307 70 L HA 0.678 5.017 4.340 -0.001 0.000 0.282 70 L C -1.123 175.853 176.870 0.176 0.000 1.051 70 L CA -0.342 54.612 54.840 0.190 0.000 0.804 70 L CB 0.509 42.657 42.059 0.147 0.000 1.197 70 L HN 0.609 nan 8.230 nan 0.000 0.431 71 I N 5.730 126.459 120.570 0.264 0.000 2.439 71 I HA 0.424 4.594 4.170 -0.001 0.000 0.285 71 I C -0.988 175.361 176.117 0.387 0.000 1.021 71 I CA -0.756 60.724 61.300 0.300 0.000 1.091 71 I CB 1.929 40.110 38.000 0.303 0.000 1.242 71 I HN 0.273 nan 8.210 nan 0.000 0.439 72 V N 5.724 125.835 119.914 0.328 0.000 2.459 72 V HA 0.430 4.550 4.120 -0.001 0.000 0.295 72 V C -0.284 176.049 176.094 0.400 0.000 1.029 72 V CA -0.515 61.973 62.300 0.314 0.000 0.874 72 V CB 2.010 33.948 31.823 0.192 0.000 0.985 72 V HN 0.736 nan 8.190 nan 0.000 0.438 73 E N 3.348 123.813 120.200 0.442 0.000 2.234 73 E HA 0.656 5.006 4.350 -0.001 0.000 0.266 73 E C -1.888 174.907 176.600 0.325 0.000 0.877 73 E CA -0.500 56.168 56.400 0.446 0.000 0.758 73 E CB 2.337 32.371 29.700 0.557 0.000 1.170 73 E HN 0.452 nan 8.360 nan 0.000 0.415 74 V N 3.924 124.003 119.914 0.275 0.000 2.459 74 V HA 0.339 4.459 4.120 -0.001 0.000 0.295 74 V C -0.251 175.965 176.094 0.202 0.000 1.029 74 V CA -0.663 61.765 62.300 0.212 0.000 0.874 74 V CB 1.569 33.490 31.823 0.163 0.000 0.985 74 V HN 0.706 nan 8.190 nan 0.000 0.438 75 E N 2.899 123.214 120.200 0.191 0.000 2.171 75 E HA 0.717 5.066 4.350 -0.001 0.000 0.271 75 E C -0.365 176.293 176.600 0.097 0.000 0.916 75 E CA -0.554 55.945 56.400 0.165 0.000 0.774 75 E CB 1.878 31.709 29.700 0.217 0.000 1.128 75 E HN 0.852 nan 8.360 nan 0.000 0.403 76 A N 3.432 126.300 122.820 0.080 0.000 2.257 76 A HA 0.195 4.515 4.320 -0.001 0.000 0.289 76 A C 0.813 178.408 177.584 0.020 0.000 1.095 76 A CA -0.414 51.649 52.037 0.043 0.000 0.836 76 A CB 0.565 19.599 19.000 0.056 0.000 1.111 76 A HN 0.807 nan 8.150 nan 0.000 0.497 77 E N 0.879 121.077 120.200 -0.003 0.000 2.333 77 E HA -0.157 4.192 4.350 -0.001 0.000 0.198 77 E C 0.597 177.204 176.600 0.011 0.000 1.007 77 E CA 1.218 57.609 56.400 -0.013 0.000 0.845 77 E CB -0.132 29.557 29.700 -0.019 0.000 0.766 77 E HN 0.735 nan 8.360 nan 0.000 0.507 78 N N -0.130 118.585 118.700 0.025 0.000 2.276 78 N HA 0.009 4.749 4.740 -0.001 0.000 0.212 78 N C 0.027 175.562 175.510 0.042 0.000 1.127 78 N CA -0.053 53.015 53.050 0.030 0.000 0.834 78 N CB 0.427 38.932 38.487 0.030 0.000 1.014 78 N HN -0.177 nan 8.380 nan 0.000 0.491 79 R N -1.861 118.671 120.500 0.052 0.000 3.884 79 R HA -0.216 4.124 4.340 -0.001 0.000 0.464 79 R C -0.185 176.161 176.300 0.077 0.000 0.963 79 R CA 1.242 57.383 56.100 0.068 0.000 1.408 79 R CB -2.513 27.821 30.300 0.058 0.000 2.054 79 R HN 0.575 nan 8.270 nan 0.000 0.522 80 Q N 1.019 120.863 119.800 0.072 0.000 2.364 80 Q HA 0.345 4.684 4.340 -0.001 0.000 0.267 80 Q C 0.066 176.132 176.000 0.109 0.000 0.999 80 Q CA 0.941 56.793 55.803 0.082 0.000 0.886 80 Q CB 0.823 29.603 28.738 0.071 0.000 1.243 80 Q HN 0.326 nan 8.270 nan 0.000 0.415 81 T N -0.363 114.269 114.554 0.130 0.000 2.916 81 T HA 0.874 5.223 4.350 -0.001 0.000 0.292 81 T C -0.316 174.514 174.700 0.218 0.000 1.055 81 T CA -0.558 61.646 62.100 0.174 0.000 1.009 81 T CB 1.938 70.916 68.868 0.183 0.000 1.118 81 T HN 0.616 nan 8.240 nan 0.000 0.497 82 G N 0.854 109.811 108.800 0.263 0.000 2.667 82 G HA2 0.728 4.688 3.960 -0.001 0.000 0.298 82 G HA3 0.728 4.688 3.960 -0.001 0.000 0.298 82 G C -1.422 173.711 174.900 0.388 0.000 1.377 82 G CA -1.087 44.191 45.100 0.296 0.000 0.964 82 G HN 1.063 nan 8.290 nan 0.000 0.493 83 F N -0.119 119.960 119.950 0.215 0.000 2.715 83 F HA 0.941 5.467 4.527 -0.001 0.000 0.318 83 F C -0.434 175.486 175.800 0.201 0.000 1.141 83 F CA -1.128 56.989 58.000 0.196 0.000 0.950 83 F CB 1.589 40.686 39.000 0.161 0.000 1.374 83 F HN 1.048 nan 8.300 nan 0.000 0.477 84 A N 0.720 123.555 122.820 0.026 0.000 2.610 84 A HA 0.790 5.110 4.320 -0.001 0.000 0.291 84 A C -1.609 175.937 177.584 -0.064 0.000 1.086 84 A CA -0.243 51.632 52.037 -0.270 0.000 0.677 84 A CB 1.300 20.032 19.000 -0.447 0.000 1.278 84 A HN 2.126 nan 8.150 nan 0.000 0.414 85 V N -1.866 117.873 119.914 -0.292 0.000 2.962 85 V HA 1.010 5.130 4.120 -0.001 0.000 0.313 85 V C -0.261 175.636 176.094 -0.329 0.000 1.099 85 V CA 0.151 62.330 62.300 -0.203 0.000 0.971 85 V CB 1.273 32.968 31.823 -0.213 0.000 1.028 85 V HN 1.892 nan 8.190 nan 0.000 0.430 86 S N 1.136 116.750 115.700 -0.142 0.000 2.800 86 S HA 0.684 5.154 4.470 -0.001 0.000 0.293 86 S C -0.708 173.955 174.600 0.105 0.000 1.209 86 S CA -0.069 58.132 58.200 0.000 0.000 0.884 86 S CB 1.919 65.181 63.200 0.104 0.000 1.244 86 S HN 1.099 nan 8.310 nan 0.000 0.540 87 T N 1.680 116.395 114.554 0.268 0.000 2.756 87 T HA 0.761 5.111 4.350 -0.001 0.000 0.290 87 T C 0.385 175.139 174.700 0.091 0.000 0.985 87 T CA 0.322 62.535 62.100 0.188 0.000 0.955 87 T CB 1.042 70.060 68.868 0.250 0.000 0.930 87 T HN 1.085 nan 8.240 nan 0.000 0.451 88 A N 2.394 125.258 122.820 0.073 0.000 2.076 88 A HA 0.565 4.884 4.320 -0.001 0.000 0.163 88 A C 1.213 178.813 177.584 0.026 0.000 2.134 88 A CA 0.652 52.714 52.037 0.041 0.000 1.550 88 A CB -0.854 18.182 19.000 0.059 0.000 1.518 88 A HN 1.660 nan 8.150 nan 0.000 0.301 89 G N 0.414 109.254 108.800 0.067 0.000 2.582 89 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.288 89 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.288 89 G C 0.806 175.640 174.900 -0.111 0.000 1.247 89 G CA 1.434 46.544 45.100 0.017 0.000 0.972 89 G HN 1.041 nan 8.290 nan 0.000 0.557 90 E N -0.258 119.609 120.200 -0.554 0.000 2.097 90 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 90 E C 2.821 179.426 176.600 0.008 0.000 1.000 90 E CA 1.869 57.988 56.400 -0.469 0.000 0.804 90 E CB -0.196 29.065 29.700 -0.731 0.000 0.740 90 E HN 0.567 nan 8.360 nan 0.000 0.454 91 M N -0.423 119.161 119.600 -0.027 0.000 2.229 91 M HA -0.057 4.423 4.480 -0.001 0.000 0.264 91 M C 2.322 178.684 176.300 0.103 0.000 1.063 91 M CA 1.299 56.618 55.300 0.033 0.000 1.114 91 M CB -0.161 32.408 32.600 -0.051 0.000 1.387 91 M HN 0.237 nan 8.290 nan 0.000 0.420 92 G N -0.232 108.622 108.800 0.090 0.000 2.422 92 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 92 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 92 G C 1.470 176.460 174.900 0.151 0.000 1.146 92 G CA 0.927 46.097 45.100 0.117 0.000 0.769 92 G HN 0.479 nan 8.290 nan 0.000 0.547 93 C N -0.222 119.199 119.300 0.202 0.000 2.425 93 C HA 0.033 4.493 4.460 -0.001 0.000 0.277 93 C C 2.385 177.447 174.990 0.120 0.000 1.280 93 C CA 0.559 59.718 59.018 0.235 0.000 1.744 93 C CB -1.269 26.710 27.740 0.398 0.000 1.989 93 C HN 0.484 nan 8.230 nan 0.000 0.491 94 F N 1.673 121.534 119.950 -0.147 0.000 2.075 94 F HA -0.107 4.419 4.527 -0.001 0.000 0.297 94 F C 2.181 177.811 175.800 -0.284 0.000 1.113 94 F CA 1.704 59.333 58.000 -0.619 0.000 1.218 94 F CB -0.295 38.400 39.000 -0.507 0.000 0.984 94 F HN 0.113 nan 8.300 nan 0.000 0.472 95 I N -0.436 120.294 120.570 0.266 0.000 2.208 95 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 95 I C 2.224 178.388 176.117 0.078 0.000 1.097 95 I CA 1.177 62.629 61.300 0.254 0.000 1.363 95 I CB -0.615 37.542 38.000 0.261 0.000 1.051 95 I HN 0.053 nan 8.210 nan 0.000 0.413 96 V N 0.569 120.495 119.914 0.020 0.000 2.270 96 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 96 V C 2.287 178.278 176.094 -0.170 0.000 1.043 96 V CA 1.895 64.174 62.300 -0.034 0.000 1.014 96 V CB -0.572 31.255 31.823 0.006 0.000 0.645 96 V HN 0.421 nan 8.190 nan 0.000 0.447 97 E N -0.405 119.652 120.200 -0.238 0.000 2.371 97 E HA -0.070 4.280 4.350 -0.001 0.000 0.194 97 E C 1.625 177.938 176.600 -0.479 0.000 1.012 97 E CA 0.412 56.565 56.400 -0.411 0.000 0.860 97 E CB 0.083 29.683 29.700 -0.167 0.000 0.811 97 E HN 0.397 nan 8.360 nan 0.000 0.502 98 K N -0.727 119.371 120.400 -0.504 0.000 2.358 98 K HA 0.129 4.449 4.320 -0.001 0.000 0.200 98 K C 0.890 177.331 176.600 -0.265 0.000 1.030 98 K CA 0.297 56.254 56.287 -0.551 0.000 1.097 98 K CB 0.732 32.515 32.500 -1.196 0.000 0.862 98 K HN 0.304 nan 8.250 nan 0.000 0.534 99 H N -1.077 117.846 119.070 -0.246 0.000 1.997 99 H HA 0.215 4.771 4.556 -0.001 0.000 0.148 99 H C 1.495 176.797 175.328 -0.043 0.000 1.058 99 H CA -0.049 55.954 56.048 -0.075 0.000 1.092 99 H CB 0.348 30.174 29.762 0.106 0.000 0.873 99 H HN -0.143 nan 8.280 nan 0.000 0.301 100 L N 2.612 123.836 121.223 0.001 0.000 2.191 100 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 100 L C 2.260 179.121 176.870 -0.014 0.000 1.103 100 L CA 1.206 56.068 54.840 0.036 0.000 0.769 100 L CB -0.644 41.432 42.059 0.028 0.000 0.908 100 L HN 0.532 nan 8.230 nan 0.000 0.438 101 N N 2.274 120.891 118.700 -0.138 0.000 2.192 101 N HA -0.288 4.452 4.740 -0.001 0.000 0.188 101 N C 1.788 177.201 175.510 -0.162 0.000 1.013 101 N CA 1.875 54.823 53.050 -0.169 0.000 0.863 101 N CB -0.559 37.684 38.487 -0.405 0.000 0.990 101 N HN 0.551 nan 8.380 nan 0.000 0.430 102 R N -0.412 119.901 120.500 -0.312 0.000 2.193 102 R HA -0.035 4.305 4.340 -0.001 0.000 0.229 102 R C 0.985 177.022 176.300 -0.439 0.000 1.110 102 R CA 1.141 56.989 56.100 -0.418 0.000 0.988 102 R CB -0.565 29.382 30.300 -0.589 0.000 0.871 102 R HN 0.195 nan 8.270 nan 0.000 0.458 103 F N 0.497 120.430 119.950 -0.028 0.000 2.656 103 F HA 0.305 4.832 4.527 -0.001 0.000 0.291 103 F C 1.878 177.659 175.800 -0.031 0.000 1.122 103 F CA -0.145 57.836 58.000 -0.032 0.000 1.427 103 F CB 0.011 38.980 39.000 -0.053 0.000 1.125 103 F HN -0.123 nan 8.300 nan 0.000 0.583 104 I N -0.303 120.334 120.570 0.112 0.000 2.368 104 I HA -0.060 4.110 4.170 -0.001 0.000 0.238 104 I C 0.653 176.791 176.117 0.036 0.000 1.076 104 I CA 0.416 61.757 61.300 0.068 0.000 1.397 104 I CB -0.440 37.598 38.000 0.062 0.000 1.141 104 I HN -0.119 nan 8.210 nan 0.000 0.430 105 E N 1.457 121.674 120.200 0.029 0.000 2.465 105 E HA 0.170 4.519 4.350 -0.001 0.000 0.260 105 E C 0.847 177.447 176.600 -0.001 0.000 0.980 105 E CA 0.758 57.172 56.400 0.022 0.000 0.927 105 E CB 0.304 30.037 29.700 0.054 0.000 0.934 105 E HN 0.552 nan 8.360 nan 0.000 0.459 106 G N 2.615 111.405 108.800 -0.016 0.000 2.213 106 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.236 106 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.236 106 G C 0.285 175.175 174.900 -0.017 0.000 0.991 106 G CA -0.219 44.869 45.100 -0.020 0.000 0.629 106 G HN 0.351 nan 8.290 nan 0.000 0.517 107 K N 0.193 120.585 120.400 -0.014 0.000 2.102 107 K HA 0.514 4.833 4.320 -0.001 0.000 0.244 107 K C 0.734 177.310 176.600 -0.040 0.000 1.021 107 K CA -0.183 56.089 56.287 -0.024 0.000 0.913 107 K CB 1.153 33.638 32.500 -0.024 0.000 1.062 107 K HN 0.374 nan 8.250 nan 0.000 0.485 108 C N 1.226 120.491 119.300 -0.059 0.000 2.605 108 C HA 0.082 4.541 4.460 -0.001 0.000 0.404 108 C C 2.320 177.244 174.990 -0.110 0.000 1.284 108 C CA -0.553 58.424 59.018 -0.069 0.000 2.199 108 C CB -0.317 27.376 27.740 -0.079 0.000 2.647 108 C HN 0.611 nan 8.230 nan 0.000 0.604 109 V N 3.278 123.142 119.914 -0.084 0.000 2.828 109 V HA -0.058 4.062 4.120 -0.001 0.000 0.260 109 V C 1.834 177.704 176.094 -0.374 0.000 1.101 109 V CA 2.312 64.549 62.300 -0.104 0.000 1.123 109 V CB -1.375 30.481 31.823 0.055 0.000 0.704 109 V HN 1.028 nan 8.190 nan 0.000 0.493 110 S N -1.004 114.410 115.700 -0.477 0.000 2.575 110 S HA 0.068 4.538 4.470 -0.001 0.000 0.215 110 S C 0.828 175.072 174.600 -0.593 0.000 0.966 110 S CA 0.195 57.853 58.200 -0.903 0.000 0.911 110 S CB -0.390 62.423 63.200 -0.646 0.000 0.780 110 S HN 0.575 nan 8.310 nan 0.000 0.514 111 D N 1.977 122.157 120.400 -0.367 0.000 2.856 111 D HA 0.283 4.923 4.640 -0.001 0.000 0.242 111 D C 1.162 177.308 176.300 -0.256 0.000 1.226 111 D CA -0.023 53.829 54.000 -0.247 0.000 0.855 111 D CB -0.126 40.589 40.800 -0.141 0.000 1.065 111 D HN 0.477 nan 8.370 nan 0.000 0.462 112 I N 0.168 120.493 120.570 -0.409 0.000 2.142 112 I HA -0.281 3.888 4.170 -0.001 0.000 0.240 112 I C 2.294 178.298 176.117 -0.188 0.000 1.078 112 I CA 1.069 62.128 61.300 -0.401 0.000 1.343 112 I CB -0.078 37.421 38.000 -0.836 0.000 1.046 112 I HN -0.050 nan 8.210 nan 0.000 0.405 113 K N 0.364 120.673 120.400 -0.152 0.000 2.097 113 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 113 K C 2.077 178.689 176.600 0.019 0.000 1.049 113 K CA 1.204 57.483 56.287 -0.012 0.000 0.933 113 K CB -0.268 32.231 32.500 -0.001 0.000 0.717 113 K HN 0.144 nan 8.250 nan 0.000 0.442 114 L N 1.551 122.753 121.223 -0.035 0.000 1.994 114 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 114 L C 1.926 178.781 176.870 -0.024 0.000 1.071 114 L CA 1.554 56.378 54.840 -0.028 0.000 0.745 114 L CB -0.299 41.735 42.059 -0.042 0.000 0.892 114 L HN 0.109 nan 8.230 nan 0.000 0.431 115 I N -0.985 119.572 120.570 -0.021 0.000 2.208 115 I HA -0.356 3.814 4.170 -0.001 0.000 0.245 115 I C 2.529 178.635 176.117 -0.019 0.000 1.097 115 I CA 1.577 62.873 61.300 -0.007 0.000 1.363 115 I CB -0.530 37.473 38.000 0.006 0.000 1.051 115 I HN 0.453 nan 8.210 nan 0.000 0.413 116 H N 0.908 119.935 119.070 -0.070 0.000 2.289 116 H HA -0.273 4.283 4.556 -0.000 0.000 0.296 116 H C 1.889 177.164 175.328 -0.088 0.000 1.091 116 H CA 2.440 58.457 56.048 -0.051 0.000 1.274 116 H CB -0.270 29.493 29.762 0.001 0.000 1.364 116 H HN 0.313 nan 8.280 nan 0.000 0.490 117 D N -0.702 119.665 120.400 -0.055 0.000 2.149 117 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 117 D C 2.087 178.245 176.300 -0.237 0.000 0.990 117 D CA 1.364 55.286 54.000 -0.131 0.000 0.839 117 D CB -0.005 40.765 40.800 -0.050 0.000 0.948 117 D HN 0.562 nan 8.370 nan 0.000 0.460 118 Q N -0.766 118.865 119.800 -0.282 0.000 2.119 118 Q HA -0.098 4.242 4.340 -0.001 0.000 0.201 118 Q C 2.338 177.870 176.000 -0.781 0.000 0.972 118 Q CA 0.904 56.391 55.803 -0.526 0.000 0.847 118 Q CB -0.084 28.335 28.738 -0.532 0.000 0.903 118 Q HN 0.455 nan 8.270 nan 0.000 0.433 119 M N 0.307 119.567 119.600 -0.567 0.000 2.086 119 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 119 M C 2.181 178.234 176.300 -0.412 0.000 1.067 119 M CA 1.384 56.394 55.300 -0.484 0.000 1.116 119 M CB -0.314 32.121 32.600 -0.275 0.000 1.348 119 M HN 0.214 nan 8.290 nan 0.000 0.407 120 L N -0.419 120.573 121.223 -0.385 0.000 2.017 120 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 120 L C 2.743 179.469 176.870 -0.240 0.000 1.073 120 L CA 1.469 56.126 54.840 -0.305 0.000 0.745 120 L CB -1.309 40.574 42.059 -0.294 0.000 0.894 120 L HN 0.402 nan 8.230 nan 0.000 0.432 121 G N -0.531 108.128 108.800 -0.235 0.000 2.418 121 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 121 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 121 G C 1.715 176.552 174.900 -0.105 0.000 1.158 121 G CA 0.766 45.774 45.100 -0.153 0.000 0.771 121 G HN 0.470 nan 8.290 nan 0.000 0.545 122 A N 0.346 123.047 122.820 -0.199 0.000 2.067 122 A HA 0.096 4.416 4.320 -0.001 0.000 0.219 122 A C 2.377 180.064 177.584 0.173 0.000 1.158 122 A CA 2.310 54.355 52.037 0.013 0.000 0.661 122 A CB -0.485 18.429 19.000 -0.144 0.000 0.801 122 A HN 0.567 nan 8.150 nan 0.000 0.452 123 T N -4.357 110.115 114.554 -0.138 0.000 3.085 123 T HA 0.243 4.592 4.350 -0.001 0.000 0.264 123 T C 1.444 175.824 174.700 -0.534 0.000 1.019 123 T CA 0.524 62.326 62.100 -0.497 0.000 0.910 123 T CB -0.228 68.213 68.868 -0.711 0.000 1.059 123 T HN 0.285 nan 8.240 nan 0.000 0.542 124 M N 1.503 120.988 119.600 -0.193 0.000 2.195 124 M HA -0.106 4.374 4.480 -0.001 0.000 0.260 124 M C 1.859 178.125 176.300 -0.057 0.000 1.066 124 M CA 1.817 57.048 55.300 -0.114 0.000 1.089 124 M CB -0.292 32.298 32.600 -0.017 0.000 1.377 124 M HN 0.633 nan 8.290 nan 0.000 0.411 125 Y N -0.776 119.515 120.300 -0.015 0.000 2.616 125 Y HA -0.105 4.445 4.550 -0.001 0.000 0.296 125 Y C 1.006 176.997 175.900 0.152 0.000 1.154 125 Y CA 0.713 58.856 58.100 0.071 0.000 1.325 125 Y CB -0.952 37.577 38.460 0.116 0.000 1.007 125 Y HN 0.496 nan 8.280 nan 0.000 0.542 126 Y N -1.808 118.216 120.300 -0.460 0.000 2.729 126 Y HA 0.364 4.914 4.550 -0.001 0.000 0.266 126 Y C 1.532 177.309 175.900 -0.205 0.000 1.064 126 Y CA -0.325 57.573 58.100 -0.336 0.000 1.251 126 Y CB -0.576 37.581 38.460 -0.505 0.000 1.379 126 Y HN 0.063 nan 8.280 nan 0.000 0.569 127 S N 0.067 115.520 115.700 -0.412 0.000 2.470 127 S HA 0.247 4.716 4.470 -0.001 0.000 0.225 127 S C 1.894 176.423 174.600 -0.118 0.000 1.006 127 S CA 0.638 58.664 58.200 -0.289 0.000 0.934 127 S CB -0.723 62.275 63.200 -0.337 0.000 0.778 127 S HN 1.292 nan 8.310 nan 0.000 0.517 128 G N 1.910 110.661 108.800 -0.081 0.000 2.203 128 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.263 128 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.263 128 G C 0.546 175.428 174.900 -0.031 0.000 1.012 128 G CA 0.787 45.863 45.100 -0.041 0.000 0.749 128 G HN 1.905 nan 8.290 nan 0.000 0.512 129 S N -4.257 111.421 115.700 -0.037 0.000 3.402 129 S HA 0.199 4.669 4.470 -0.001 0.000 0.329 129 S C 1.747 176.363 174.600 0.026 0.000 1.194 129 S CA 1.719 59.919 58.200 -0.001 0.000 0.951 129 S CB -1.605 61.611 63.200 0.026 0.000 0.975 129 S HN 2.889 nan 8.310 nan 0.000 0.574 130 G N -1.500 107.302 108.800 0.003 0.000 2.315 130 G HA2 0.701 4.661 3.960 -0.001 0.000 0.294 130 G HA3 0.701 4.661 3.960 -0.001 0.000 0.294 130 G C 0.268 175.159 174.900 -0.015 0.000 1.300 130 G CA 0.834 45.948 45.100 0.024 0.000 0.843 130 G HN 2.309 nan 8.290 nan 0.000 0.527 131 G N -1.115 107.671 108.800 -0.023 0.000 2.593 131 G HA2 0.132 4.092 3.960 -0.001 0.000 0.237 131 G HA3 0.132 4.092 3.960 -0.001 0.000 0.237 131 G C 1.194 176.051 174.900 -0.072 0.000 1.312 131 G CA 0.570 45.622 45.100 -0.080 0.000 0.896 131 G HN 2.228 nan 8.290 nan 0.000 0.574 132 L N 0.168 121.344 121.223 -0.079 0.000 2.040 132 L HA -0.200 4.140 4.340 -0.001 0.000 0.228 132 L C 3.060 179.929 176.870 -0.002 0.000 1.092 132 L CA 3.605 58.417 54.840 -0.046 0.000 0.805 132 L CB -0.967 41.071 42.059 -0.035 0.000 0.905 132 L HN 0.974 nan 8.230 nan 0.000 0.443 133 V N -1.032 118.885 119.914 0.004 0.000 2.427 133 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 133 V C 2.452 178.541 176.094 -0.009 0.000 1.051 133 V CA 1.935 64.241 62.300 0.009 0.000 1.048 133 V CB -0.624 31.172 31.823 -0.045 0.000 0.666 133 V HN 0.587 nan 8.190 nan 0.000 0.456 134 M N 0.950 120.549 119.600 -0.003 0.000 2.254 134 M HA -0.039 4.441 4.480 -0.001 0.000 0.265 134 M C 1.752 178.111 176.300 0.098 0.000 1.066 134 M CA 1.473 56.796 55.300 0.038 0.000 1.123 134 M CB -0.872 31.768 32.600 0.068 0.000 1.388 134 M HN 0.305 nan 8.290 nan 0.000 0.425 135 N N -0.734 118.024 118.700 0.096 0.000 2.166 135 N HA -0.098 4.641 4.740 -0.001 0.000 0.186 135 N C 1.518 177.109 175.510 0.135 0.000 1.019 135 N CA 1.928 55.077 53.050 0.165 0.000 0.856 135 N CB -0.768 37.768 38.487 0.081 0.000 0.993 135 N HN 0.407 nan 8.380 nan 0.000 0.426 136 T N 1.276 115.883 114.554 0.089 0.000 2.812 136 T HA 0.094 4.444 4.350 -0.001 0.000 0.264 136 T C 2.073 176.818 174.700 0.074 0.000 1.042 136 T CA 0.488 62.638 62.100 0.083 0.000 1.140 136 T CB -0.124 68.792 68.868 0.081 0.000 0.870 136 T HN 0.152 nan 8.240 nan 0.000 0.445 137 I N 1.350 121.953 120.570 0.055 0.000 2.226 137 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 137 I C 2.644 178.827 176.117 0.111 0.000 1.100 137 I CA 0.988 62.315 61.300 0.045 0.000 1.374 137 I CB -0.354 37.634 38.000 -0.019 0.000 1.057 137 I HN 0.199 nan 8.210 nan 0.000 0.413 138 S N -0.195 115.584 115.700 0.132 0.000 2.368 138 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 138 S C 2.157 176.803 174.600 0.078 0.000 1.030 138 S CA 1.420 59.706 58.200 0.145 0.000 0.999 138 S CB -0.658 62.639 63.200 0.162 0.000 0.844 138 S HN 0.581 nan 8.310 nan 0.000 0.459 139 C N 1.466 120.800 119.300 0.056 0.000 2.425 139 C HA -0.011 4.448 4.460 -0.001 0.000 0.277 139 C C 2.618 177.628 174.990 0.033 0.000 1.280 139 C CA 0.676 59.690 59.018 -0.007 0.000 1.744 139 C CB -1.302 26.454 27.740 0.027 0.000 1.989 139 C HN 0.410 nan 8.230 nan 0.000 0.491 140 V N 0.647 120.609 119.914 0.080 0.000 2.307 140 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 140 V C 2.168 178.337 176.094 0.125 0.000 1.045 140 V CA 2.581 64.940 62.300 0.100 0.000 1.024 140 V CB -0.857 31.020 31.823 0.090 0.000 0.651 140 V HN 0.589 nan 8.190 nan 0.000 0.449 141 D N 0.008 120.506 120.400 0.162 0.000 2.123 141 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 141 D C 2.047 178.537 176.300 0.317 0.000 0.992 141 D CA 1.482 55.619 54.000 0.228 0.000 0.833 141 D CB -0.139 40.829 40.800 0.280 0.000 0.954 141 D HN 0.377 nan 8.370 nan 0.000 0.455 142 L N -0.042 121.314 121.223 0.221 0.000 2.056 142 L HA -0.086 4.254 4.340 -0.001 0.000 0.207 142 L C 2.615 179.666 176.870 0.302 0.000 1.078 142 L CA 1.061 56.039 54.840 0.231 0.000 0.749 142 L CB -0.536 41.367 42.059 -0.261 0.000 0.901 142 L HN 0.095 nan 8.230 nan 0.000 0.433 143 A N 0.085 122.997 122.820 0.153 0.000 1.933 143 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 143 A C 2.261 179.975 177.584 0.216 0.000 1.175 143 A CA 1.370 53.514 52.037 0.179 0.000 0.628 143 A CB -0.625 18.477 19.000 0.170 0.000 0.814 143 A HN 0.352 nan 8.150 nan 0.000 0.444 144 L N -2.792 118.536 121.223 0.175 0.000 2.056 144 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 144 L C 2.588 179.516 176.870 0.098 0.000 1.078 144 L CA 1.314 56.200 54.840 0.077 0.000 0.749 144 L CB -0.490 41.541 42.059 -0.048 0.000 0.901 144 L HN 0.606 nan 8.230 nan 0.000 0.433 145 W N 0.544 121.954 121.300 0.183 0.000 2.363 145 W HA -0.223 4.437 4.660 -0.001 0.000 0.296 145 W C 2.370 178.928 176.519 0.066 0.000 1.212 145 W CA 1.296 58.740 57.345 0.166 0.000 1.260 145 W CB -0.192 29.388 29.460 0.200 0.000 1.131 145 W HN 0.225 nan 8.180 nan 0.000 0.530 146 D N -0.012 120.622 120.400 0.390 0.000 2.117 146 D HA -0.196 4.443 4.640 -0.001 0.000 0.197 146 D C 2.028 178.421 176.300 0.155 0.000 0.987 146 D CA 1.292 55.425 54.000 0.222 0.000 0.829 146 D CB -0.304 40.700 40.800 0.340 0.000 0.961 146 D HN 0.004 nan 8.370 nan 0.000 0.460 147 L N -0.373 120.966 121.223 0.193 0.000 2.017 147 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 147 L C 2.019 178.994 176.870 0.175 0.000 1.073 147 L CA 1.558 56.499 54.840 0.168 0.000 0.745 147 L CB -1.077 41.077 42.059 0.158 0.000 0.894 147 L HN 0.072 nan 8.230 nan 0.000 0.432 148 F N 0.743 120.688 119.950 -0.009 0.000 2.126 148 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 148 F C 2.201 177.992 175.800 -0.015 0.000 1.096 148 F CA 1.537 59.511 58.000 -0.044 0.000 1.255 148 F CB -1.126 37.794 39.000 -0.134 0.000 0.997 148 F HN 0.156 nan 8.300 nan 0.000 0.479 149 G N -0.193 108.569 108.800 -0.062 0.000 2.408 149 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 149 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 149 G C 1.788 176.599 174.900 -0.149 0.000 1.150 149 G CA 0.640 45.615 45.100 -0.207 0.000 0.776 149 G HN 0.357 nan 8.290 nan 0.000 0.542 150 K N -0.115 120.255 120.400 -0.051 0.000 2.217 150 K HA 0.088 4.408 4.320 -0.001 0.000 0.202 150 K C 2.490 179.081 176.600 -0.015 0.000 1.051 150 K CA 0.499 56.779 56.287 -0.012 0.000 0.952 150 K CB -0.010 32.521 32.500 0.051 0.000 0.736 150 K HN 0.207 nan 8.250 nan 0.000 0.453 151 V N 0.736 120.643 119.914 -0.012 0.000 2.323 151 V HA -0.182 3.938 4.120 -0.001 0.000 0.244 151 V C 2.140 178.197 176.094 -0.063 0.000 1.041 151 V CA 1.352 63.651 62.300 -0.001 0.000 1.025 151 V CB -0.087 31.773 31.823 0.061 0.000 0.656 151 V HN 0.048 nan 8.190 nan 0.000 0.451 152 V N 0.243 120.053 119.914 -0.173 0.000 2.515 152 V HA 0.093 4.213 4.120 -0.001 0.000 0.250 152 V C 1.782 177.786 176.094 -0.150 0.000 1.058 152 V CA 1.639 63.807 62.300 -0.220 0.000 1.064 152 V CB -0.813 30.738 31.823 -0.453 0.000 0.675 152 V HN 0.808 nan 8.190 nan 0.000 0.461 153 G N -0.046 108.675 108.800 -0.133 0.000 2.140 153 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.211 153 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.211 153 G C -0.303 174.532 174.900 -0.108 0.000 1.013 153 G CA 0.141 45.187 45.100 -0.091 0.000 0.705 153 G HN 0.399 nan 8.290 nan 0.000 0.508 154 L N -0.619 120.513 121.223 -0.152 0.000 2.371 154 L HA 0.575 4.915 4.340 -0.001 0.000 0.262 154 L C -2.357 174.404 176.870 -0.180 0.000 1.006 154 L CA -2.659 52.080 54.840 -0.168 0.000 0.818 154 L CB 2.640 44.579 42.059 -0.201 0.000 1.354 154 L HN -0.135 nan 8.230 nan 0.000 0.415 155 P HA 0.084 nan 4.420 nan 0.000 0.274 155 P C 0.716 177.896 177.300 -0.200 0.000 1.231 155 P CA -0.391 62.637 63.100 -0.120 0.000 0.790 155 P CB 0.947 32.610 31.700 -0.062 0.000 0.951 156 V N 2.007 121.757 119.914 -0.273 0.000 2.407 156 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 156 V C 2.080 178.138 176.094 -0.059 0.000 1.055 156 V CA 2.097 64.217 62.300 -0.299 0.000 1.049 156 V CB -1.675 29.682 31.823 -0.777 0.000 0.662 156 V HN 0.653 nan 8.190 nan 0.000 0.455 157 Y N 1.186 121.583 120.300 0.162 0.000 2.315 157 Y HA -0.170 4.380 4.550 -0.001 0.000 0.288 157 Y C 2.169 178.047 175.900 -0.037 0.000 1.154 157 Y CA 1.476 59.581 58.100 0.009 0.000 1.229 157 Y CB -0.618 37.801 38.460 -0.067 0.000 0.980 157 Y HN 0.140 nan 8.280 nan 0.000 0.540 158 K N 0.556 120.603 120.400 -0.588 0.000 2.116 158 K HA 0.049 4.369 4.320 -0.001 0.000 0.203 158 K C 2.033 178.521 176.600 -0.186 0.000 1.052 158 K CA 1.149 57.163 56.287 -0.454 0.000 0.952 158 K CB -0.167 31.998 32.500 -0.557 0.000 0.729 158 K HN 0.364 nan 8.250 nan 0.000 0.446 159 L N 1.089 122.223 121.223 -0.148 0.000 2.083 159 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 159 L C 2.166 179.051 176.870 0.025 0.000 1.083 159 L CA 1.065 55.885 54.840 -0.033 0.000 0.752 159 L CB -0.390 41.693 42.059 0.040 0.000 0.899 159 L HN 0.177 nan 8.230 nan 0.000 0.433 160 L N -0.704 120.504 121.223 -0.026 0.000 2.362 160 L HA -0.033 4.306 4.340 -0.001 0.000 0.219 160 L C 1.432 178.317 176.870 0.025 0.000 1.134 160 L CA 0.963 55.793 54.840 -0.017 0.000 0.807 160 L CB -0.362 41.646 42.059 -0.084 0.000 0.927 160 L HN 0.544 nan 8.230 nan 0.000 0.447 161 G N -1.366 107.444 108.800 0.018 0.000 2.321 161 G HA2 0.126 4.086 3.960 -0.001 0.000 0.174 161 G HA3 0.126 4.086 3.960 -0.001 0.000 0.174 161 G C 0.472 175.396 174.900 0.040 0.000 1.008 161 G CA -0.364 44.755 45.100 0.032 0.000 0.739 161 G HN 0.673 nan 8.290 nan 0.000 0.502 162 G N -0.651 108.181 108.800 0.052 0.000 2.758 162 G HA2 0.437 4.396 3.960 -0.001 0.000 0.686 162 G HA3 0.437 4.396 3.960 -0.001 0.000 0.686 162 G C 0.357 175.354 174.900 0.163 0.000 1.389 162 G CA 0.699 45.876 45.100 0.127 0.000 0.845 162 G HN 2.076 nan 8.290 nan 0.000 0.572 163 A N -0.542 122.402 122.820 0.206 0.000 2.407 163 A HA 0.701 5.021 4.320 -0.001 0.000 0.248 163 A C 1.611 179.183 177.584 -0.020 0.000 1.082 163 A CA 0.674 52.705 52.037 -0.009 0.000 0.785 163 A CB 0.908 19.793 19.000 -0.190 0.000 1.020 163 A HN 2.342 nan 8.150 nan 0.000 0.489 164 V N -0.587 119.297 119.914 -0.051 0.000 3.427 164 V HA 0.402 4.521 4.120 -0.001 0.000 0.305 164 V C 0.301 176.365 176.094 -0.051 0.000 1.412 164 V CA 0.289 62.572 62.300 -0.027 0.000 1.086 164 V CB -1.621 30.203 31.823 0.001 0.000 0.964 164 V HN 0.961 nan 8.190 nan 0.000 0.439 165 R N -1.892 118.550 120.500 -0.098 0.000 2.680 165 R HA 0.511 4.851 4.340 -0.001 0.000 0.269 165 R C -0.908 175.282 176.300 -0.183 0.000 1.026 165 R CA -0.597 55.435 56.100 -0.113 0.000 0.889 165 R CB 1.106 31.341 30.300 -0.109 0.000 1.241 165 R HN -0.060 nan 8.270 nan 0.000 0.463 166 D N 0.728 121.018 120.400 -0.183 0.000 2.317 166 D HA -0.047 4.592 4.640 -0.001 0.000 0.211 166 D C -0.135 175.883 176.300 -0.469 0.000 0.966 166 D CA 1.306 55.124 54.000 -0.304 0.000 0.876 166 D CB 0.458 41.147 40.800 -0.186 0.000 0.927 166 D HN 0.628 nan 8.370 nan 0.000 0.519 167 E N -0.557 119.465 120.200 -0.297 0.000 2.412 167 E HA 0.463 4.813 4.350 -0.001 0.000 0.279 167 E C -1.099 175.366 176.600 -0.224 0.000 0.984 167 E CA -0.793 55.449 56.400 -0.264 0.000 0.788 167 E CB 1.477 31.096 29.700 -0.136 0.000 1.277 167 E HN -0.174 nan 8.360 nan 0.000 0.455 168 I N 2.261 122.684 120.570 -0.244 0.000 2.321 168 I HA 0.147 4.316 4.170 -0.001 0.000 0.291 168 I C -0.066 175.827 176.117 -0.374 0.000 0.998 168 I CA -0.669 60.413 61.300 -0.363 0.000 1.227 168 I CB 1.507 39.190 38.000 -0.529 0.000 1.368 168 I HN 0.497 nan 8.210 nan 0.000 0.466 169 Q N 6.155 125.769 119.800 -0.309 0.000 2.241 169 Q HA 0.585 4.925 4.340 -0.001 0.000 0.254 169 Q C -1.659 174.210 176.000 -0.217 0.000 0.917 169 Q CA -0.490 55.222 55.803 -0.152 0.000 0.919 169 Q CB 1.783 30.492 28.738 -0.048 0.000 1.237 169 Q HN 0.400 nan 8.270 nan 0.000 0.434 170 F N 1.639 121.666 119.950 0.127 0.000 2.538 170 F HA 0.467 4.993 4.527 -0.001 0.000 0.325 170 F C -0.536 175.477 175.800 0.356 0.000 1.066 170 F CA -1.065 57.088 58.000 0.256 0.000 0.946 170 F CB 1.409 40.593 39.000 0.307 0.000 1.199 170 F HN 0.617 nan 8.300 nan 0.000 0.473 171 Y N 0.585 121.159 120.300 0.456 0.000 2.528 171 Y HA 0.899 5.449 4.550 -0.001 0.000 0.335 171 Y C -0.951 174.985 175.900 0.060 0.000 1.093 171 Y CA -1.954 56.252 58.100 0.177 0.000 1.134 171 Y CB 0.928 39.438 38.460 0.085 0.000 1.253 171 Y HN 0.684 nan 8.280 nan 0.000 0.478 172 A N 1.656 124.396 122.820 -0.133 0.000 2.330 172 A HA 0.679 4.998 4.320 -0.001 0.000 0.327 172 A C -0.782 176.720 177.584 -0.137 0.000 1.155 172 A CA -0.777 50.989 52.037 -0.452 0.000 0.803 172 A CB 0.646 19.046 19.000 -1.000 0.000 1.208 172 A HN 0.801 nan 8.150 nan 0.000 0.477 173 T N 1.430 115.882 114.554 -0.170 0.000 2.749 173 T HA 0.727 5.076 4.350 -0.001 0.000 0.287 173 T C 0.364 174.818 174.700 -0.410 0.000 0.970 173 T CA 0.441 62.486 62.100 -0.092 0.000 0.980 173 T CB 1.213 70.124 68.868 0.072 0.000 0.924 173 T HN 1.644 nan 8.240 nan 0.000 0.456 174 G N 0.862 109.261 108.800 -0.668 0.000 2.315 174 G HA2 0.478 4.438 3.960 -0.001 0.000 0.294 174 G HA3 0.478 4.438 3.960 -0.001 0.000 0.294 174 G C 0.124 174.532 174.900 -0.820 0.000 1.300 174 G CA -0.173 43.995 45.100 -1.552 0.000 0.843 174 G HN 0.642 nan 8.290 nan 0.000 0.527 175 A N -0.723 121.667 122.820 -0.717 0.000 2.238 175 A HA 0.388 4.707 4.320 -0.001 0.000 0.208 175 A C 1.062 178.572 177.584 -0.123 0.000 1.177 175 A CA 0.768 52.701 52.037 -0.174 0.000 0.804 175 A CB -0.069 18.972 19.000 0.069 0.000 0.823 175 A HN 0.275 nan 8.150 nan 0.000 0.482 176 R N -0.499 119.887 120.500 -0.191 0.000 2.651 176 R HA 0.246 4.586 4.340 -0.001 0.000 0.282 176 R C -2.552 173.709 176.300 -0.066 0.000 1.565 176 R CA -1.939 54.099 56.100 -0.103 0.000 1.661 176 R CB 0.074 30.317 30.300 -0.095 0.000 1.189 176 R HN 0.142 nan 8.270 nan 0.000 0.621 177 P HA -0.187 nan 4.420 nan 0.000 0.218 177 P C 0.906 178.191 177.300 -0.025 0.000 1.148 177 P CA 1.304 64.477 63.100 0.122 0.000 0.822 177 P CB 0.334 32.163 31.700 0.215 0.000 0.784 178 D N -0.186 120.156 120.400 -0.097 0.000 2.117 178 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 178 D C 1.900 178.104 176.300 -0.161 0.000 0.987 178 D CA 1.271 55.161 54.000 -0.185 0.000 0.829 178 D CB -1.263 39.466 40.800 -0.118 0.000 0.961 178 D HN 0.205 nan 8.370 nan 0.000 0.460 179 L N 0.309 121.482 121.223 -0.084 0.000 2.109 179 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 179 L C 2.815 179.692 176.870 0.011 0.000 1.086 179 L CA 0.950 55.763 54.840 -0.045 0.000 0.760 179 L CB -0.514 41.528 42.059 -0.028 0.000 0.910 179 L HN 0.065 nan 8.230 nan 0.000 0.437 180 A N 0.376 123.228 122.820 0.053 0.000 1.933 180 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 180 A C 2.405 180.165 177.584 0.294 0.000 1.175 180 A CA 1.953 54.150 52.037 0.267 0.000 0.628 180 A CB -0.422 18.705 19.000 0.211 0.000 0.814 180 A HN 0.331 nan 8.150 nan 0.000 0.444 181 K N -0.265 120.068 120.400 -0.111 0.000 2.097 181 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 181 K C 2.028 178.542 176.600 -0.143 0.000 1.049 181 K CA 1.628 57.697 56.287 -0.364 0.000 0.933 181 K CB -0.167 31.716 32.500 -1.028 0.000 0.717 181 K HN 0.624 nan 8.250 nan 0.000 0.442 182 E N 0.212 120.341 120.200 -0.119 0.000 2.110 182 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 182 E C 1.750 178.315 176.600 -0.058 0.000 0.988 182 E CA 1.262 57.612 56.400 -0.083 0.000 0.804 182 E CB 0.027 29.685 29.700 -0.069 0.000 0.745 182 E HN 0.371 nan 8.360 nan 0.000 0.458 183 M N -1.199 118.394 119.600 -0.012 0.000 2.619 183 M HA 0.062 4.541 4.480 -0.001 0.000 0.251 183 M C 1.247 177.409 176.300 -0.230 0.000 1.106 183 M CA 0.973 56.228 55.300 -0.074 0.000 1.086 183 M CB 0.760 33.384 32.600 0.041 0.000 1.465 183 M HN 0.379 nan 8.290 nan 0.000 0.506 184 G N -0.034 108.677 108.800 -0.149 0.000 2.179 184 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.220 184 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.220 184 G C -0.012 174.779 174.900 -0.180 0.000 0.990 184 G CA -0.692 44.294 45.100 -0.190 0.000 0.646 184 G HN 0.310 nan 8.290 nan 0.000 0.517 185 F N 0.742 120.734 119.950 0.070 0.000 2.490 185 F HA 0.448 4.974 4.527 -0.000 0.000 0.336 185 F C 2.182 178.057 175.800 0.125 0.000 1.178 185 F CA 0.130 58.197 58.000 0.111 0.000 1.301 185 F CB 0.502 39.603 39.000 0.167 0.000 1.175 185 F HN 0.141 nan 8.300 nan 0.000 0.593 186 I N -1.070 119.549 120.570 0.082 0.000 3.728 186 I HA 0.467 4.637 4.170 -0.001 0.000 0.307 186 I C 0.639 176.203 176.117 -0.920 0.000 1.276 186 I CA 0.450 61.524 61.300 -0.377 0.000 1.285 186 I CB -0.453 37.148 38.000 -0.665 0.000 1.038 186 I HN 0.483 nan 8.210 nan 0.000 0.445 187 G N -0.006 108.263 108.800 -0.883 0.000 2.506 187 G HA2 0.540 4.500 3.960 -0.001 0.000 0.292 187 G HA3 0.540 4.500 3.960 -0.001 0.000 0.292 187 G C -1.499 172.977 174.900 -0.707 0.000 1.425 187 G CA -0.244 43.980 45.100 -1.460 0.000 0.788 187 G HN 0.264 nan 8.290 nan 0.000 0.490 188 G N -0.300 108.209 108.800 -0.485 0.000 2.707 188 G HA2 0.580 4.540 3.960 -0.001 0.000 0.299 188 G HA3 0.580 4.540 3.960 -0.001 0.000 0.299 188 G C -1.089 173.751 174.900 -0.101 0.000 1.442 188 G CA -0.573 44.507 45.100 -0.034 0.000 1.009 188 G HN 0.558 nan 8.290 nan 0.000 0.515 189 K N 2.684 123.064 120.400 -0.033 0.000 2.235 189 K HA 0.640 4.959 4.320 -0.001 0.000 0.266 189 K C -0.115 176.474 176.600 -0.018 0.000 0.980 189 K CA -0.556 55.684 56.287 -0.079 0.000 0.849 189 K CB 0.953 33.480 32.500 0.045 0.000 1.098 189 K HN 0.447 nan 8.250 nan 0.000 0.445 190 M N 5.584 125.175 119.600 -0.014 0.000 2.537 190 M HA 0.442 4.922 4.480 -0.001 0.000 0.324 190 M C -2.233 174.114 176.300 0.077 0.000 1.187 190 M CA -2.192 53.122 55.300 0.022 0.000 0.993 190 M CB 1.962 34.582 32.600 0.032 0.000 1.666 190 M HN 0.476 nan 8.290 nan 0.000 0.461 191 P HA 0.200 nan 4.420 nan 0.000 0.286 191 P C -0.908 176.306 177.300 -0.144 0.000 1.261 191 P CA -0.398 62.736 63.100 0.057 0.000 0.821 191 P CB 0.815 32.588 31.700 0.122 0.000 1.013 192 T N -0.883 113.641 114.554 -0.050 0.000 2.904 192 T HA 0.229 4.579 4.350 -0.001 0.000 0.290 192 T C 0.876 175.432 174.700 -0.241 0.000 1.018 192 T CA -0.261 61.822 62.100 -0.028 0.000 1.075 192 T CB 0.405 69.365 68.868 0.154 0.000 0.986 192 T HN 0.414 nan 8.240 nan 0.000 0.523 193 H N -0.120 118.956 119.070 0.010 0.000 2.874 193 H HA 0.222 4.777 4.556 -0.000 0.000 0.264 193 H C -0.536 174.470 175.328 -0.537 0.000 1.007 193 H CA -0.223 55.657 56.048 -0.280 0.000 1.207 193 H CB 0.396 29.855 29.762 -0.504 0.000 1.487 193 H HN 0.634 nan 8.280 nan 0.000 0.505 194 W N 0.321 121.796 121.300 0.291 0.000 2.799 194 W HA 0.578 5.238 4.660 -0.001 0.000 0.349 194 W C 0.476 177.008 176.519 0.021 0.000 1.100 194 W CA -0.878 56.572 57.345 0.175 0.000 1.174 194 W CB 1.269 30.826 29.460 0.162 0.000 1.427 194 W HN -0.039 nan 8.180 nan 0.000 0.547 195 G N -0.000 108.749 108.800 -0.085 0.000 3.140 195 G HA2 0.501 4.460 3.960 -0.001 0.000 0.271 195 G HA3 0.501 4.460 3.960 -0.001 0.000 0.271 195 G C -2.405 171.860 174.900 -1.058 0.000 1.370 195 G CA -1.399 43.397 45.100 -0.507 0.000 1.014 195 G HN 0.145 nan 8.290 nan 0.000 0.541 196 P HA -0.184 nan 4.420 nan 0.000 0.217 196 P C 1.488 178.611 177.300 -0.295 0.000 1.151 196 P CA 1.757 64.414 63.100 -0.739 0.000 0.849 196 P CB -0.077 31.439 31.700 -0.307 0.000 0.787 197 H N -1.894 117.084 119.070 -0.152 0.000 2.545 197 H HA 0.017 4.572 4.556 -0.001 0.000 0.282 197 H C 0.711 176.050 175.328 0.020 0.000 1.020 197 H CA 0.956 56.974 56.048 -0.049 0.000 1.243 197 H CB -0.862 28.869 29.762 -0.051 0.000 1.377 197 H HN 0.201 nan 8.280 nan 0.000 0.581 198 D N 0.896 121.108 120.400 -0.313 0.000 2.354 198 D HA 0.103 4.743 4.640 -0.001 0.000 0.209 198 D C 1.597 177.903 176.300 0.011 0.000 1.015 198 D CA 0.843 54.790 54.000 -0.088 0.000 0.867 198 D CB 0.460 41.250 40.800 -0.016 0.000 0.933 198 D HN 0.559 nan 8.370 nan 0.000 0.520 199 G N 2.186 111.034 108.800 0.081 0.000 2.594 199 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.297 199 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.297 199 G C 0.715 175.723 174.900 0.181 0.000 1.273 199 G CA 0.520 45.727 45.100 0.177 0.000 0.974 199 G HN 0.152 nan 8.290 nan 0.000 0.552 200 D N 0.618 121.064 120.400 0.076 0.000 2.149 200 D HA -0.027 4.613 4.640 -0.001 0.000 0.198 200 D C 2.780 179.074 176.300 -0.009 0.000 0.990 200 D CA 1.921 55.936 54.000 0.025 0.000 0.839 200 D CB -0.532 40.271 40.800 0.006 0.000 0.948 200 D HN 0.709 nan 8.370 nan 0.000 0.460 201 A N 1.120 123.914 122.820 -0.044 0.000 1.930 201 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 201 A C 2.401 179.866 177.584 -0.199 0.000 1.175 201 A CA 1.930 53.888 52.037 -0.132 0.000 0.627 201 A CB -0.947 17.945 19.000 -0.180 0.000 0.815 201 A HN 0.301 nan 8.150 nan 0.000 0.443 202 G N 0.100 108.836 108.800 -0.107 0.000 2.404 202 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.215 202 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.215 202 G C 1.524 176.511 174.900 0.146 0.000 1.174 202 G CA 1.084 46.179 45.100 -0.008 0.000 0.780 202 G HN 0.466 nan 8.290 nan 0.000 0.537 203 I N 0.120 120.761 120.570 0.117 0.000 2.226 203 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 203 I C 2.840 178.981 176.117 0.040 0.000 1.100 203 I CA 1.273 62.584 61.300 0.017 0.000 1.374 203 I CB -0.224 37.710 38.000 -0.111 0.000 1.057 203 I HN 0.118 nan 8.210 nan 0.000 0.413 204 R N 1.349 121.853 120.500 0.007 0.000 2.073 204 R HA -0.194 4.146 4.340 -0.001 0.000 0.234 204 R C 2.297 178.608 176.300 0.018 0.000 1.134 204 R CA 1.611 57.715 56.100 0.008 0.000 0.952 204 R CB -0.026 30.259 30.300 -0.026 0.000 0.850 204 R HN 0.261 nan 8.270 nan 0.000 0.433 205 K N -0.054 120.333 120.400 -0.020 0.000 2.026 205 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 205 K C 1.735 178.454 176.600 0.197 0.000 1.048 205 K CA 1.641 57.950 56.287 0.037 0.000 0.929 205 K CB -0.076 32.338 32.500 -0.144 0.000 0.713 205 K HN 0.239 nan 8.250 nan 0.000 0.439 206 D N 0.399 120.972 120.400 0.289 0.000 2.183 206 D HA -0.075 4.565 4.640 -0.001 0.000 0.203 206 D C 1.764 178.158 176.300 0.157 0.000 0.969 206 D CA 0.913 55.086 54.000 0.289 0.000 0.842 206 D CB 0.023 41.023 40.800 0.334 0.000 0.957 206 D HN 0.190 nan 8.370 nan 0.000 0.484 207 A N 1.046 123.940 122.820 0.123 0.000 1.930 207 A HA 0.007 4.326 4.320 -0.001 0.000 0.217 207 A C 2.296 179.869 177.584 -0.018 0.000 1.175 207 A CA 1.781 53.881 52.037 0.104 0.000 0.627 207 A CB -0.447 18.651 19.000 0.164 0.000 0.815 207 A HN 0.218 nan 8.150 nan 0.000 0.443 208 A N -0.572 122.246 122.820 -0.003 0.000 1.969 208 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 208 A C 2.219 179.748 177.584 -0.091 0.000 1.169 208 A CA 1.688 53.683 52.037 -0.070 0.000 0.635 208 A CB -0.520 18.472 19.000 -0.012 0.000 0.810 208 A HN 0.633 nan 8.150 nan 0.000 0.445 209 M N -0.296 119.302 119.600 -0.004 0.000 2.117 209 M HA -0.125 4.355 4.480 -0.001 0.000 0.262 209 M C 1.847 178.116 176.300 -0.051 0.000 1.065 209 M CA 1.990 57.302 55.300 0.019 0.000 1.114 209 M CB -0.209 32.466 32.600 0.125 0.000 1.361 209 M HN 0.190 nan 8.290 nan 0.000 0.408 210 V N 0.987 120.850 119.914 -0.085 0.000 2.307 210 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 210 V C 2.753 178.645 176.094 -0.335 0.000 1.045 210 V CA 1.904 64.123 62.300 -0.134 0.000 1.024 210 V CB -1.464 30.323 31.823 -0.061 0.000 0.651 210 V HN 0.667 nan 8.190 nan 0.000 0.449 211 A N 0.212 122.610 122.820 -0.703 0.000 1.908 211 A HA -0.339 3.981 4.320 -0.001 0.000 0.218 211 A C 2.035 179.381 177.584 -0.398 0.000 1.181 211 A CA 2.411 53.831 52.037 -1.029 0.000 0.627 211 A CB -0.775 17.496 19.000 -1.215 0.000 0.818 211 A HN 0.647 nan 8.150 nan 0.000 0.445 212 D N -1.225 119.029 120.400 -0.244 0.000 2.097 212 D HA -0.161 4.479 4.640 -0.001 0.000 0.195 212 D C 1.914 178.163 176.300 -0.085 0.000 0.989 212 D CA 1.570 55.497 54.000 -0.122 0.000 0.827 212 D CB -0.136 40.618 40.800 -0.076 0.000 0.966 212 D HN 0.248 nan 8.370 nan 0.000 0.456 213 M N -0.017 119.538 119.600 -0.074 0.000 2.296 213 M HA -0.020 4.460 4.480 -0.001 0.000 0.265 213 M C 2.161 178.458 176.300 -0.005 0.000 1.064 213 M CA 0.799 56.083 55.300 -0.028 0.000 1.109 213 M CB -0.739 31.865 32.600 0.008 0.000 1.396 213 M HN 0.051 nan 8.290 nan 0.000 0.430 214 R N 1.098 121.582 120.500 -0.027 0.000 2.075 214 R HA -0.101 4.239 4.340 -0.001 0.000 0.232 214 R C 1.836 178.152 176.300 0.028 0.000 1.126 214 R CA 1.507 57.628 56.100 0.034 0.000 0.963 214 R CB -0.337 29.996 30.300 0.055 0.000 0.858 214 R HN 0.219 nan 8.270 nan 0.000 0.435 215 E N 0.703 120.898 120.200 -0.008 0.000 2.072 215 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 215 E C 1.789 178.380 176.600 -0.015 0.000 0.985 215 E CA 1.269 57.668 56.400 -0.001 0.000 0.801 215 E CB -0.084 29.608 29.700 -0.013 0.000 0.750 215 E HN 0.426 nan 8.360 nan 0.000 0.452 216 K N -0.246 120.135 120.400 -0.033 0.000 2.155 216 K HA -0.001 4.318 4.320 -0.001 0.000 0.203 216 K C 2.019 178.567 176.600 -0.086 0.000 1.052 216 K CA 1.019 57.272 56.287 -0.056 0.000 0.948 216 K CB 0.084 32.545 32.500 -0.064 0.000 0.728 216 K HN 0.095 nan 8.250 nan 0.000 0.448 217 C N 0.247 119.502 119.300 -0.074 0.000 2.780 217 C HA 0.293 4.753 4.460 -0.001 0.000 0.267 217 C C 1.028 175.999 174.990 -0.031 0.000 1.266 217 C CA -0.052 58.886 59.018 -0.133 0.000 1.709 217 C CB -0.797 26.872 27.740 -0.119 0.000 1.975 217 C HN 0.704 nan 8.230 nan 0.000 0.582 218 G N 1.908 110.720 108.800 0.020 0.000 2.756 218 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.678 218 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.678 218 G C -1.636 173.326 174.900 0.103 0.000 1.349 218 G CA -0.057 45.072 45.100 0.049 0.000 0.847 218 G HN 0.055 nan 8.290 nan 0.000 0.548 219 P HA 0.075 nan 4.420 nan 0.000 0.222 219 P C 0.627 178.011 177.300 0.142 0.000 1.153 219 P CA 1.601 64.769 63.100 0.112 0.000 0.798 219 P CB 0.216 31.966 31.700 0.083 0.000 0.796 220 D N -1.143 119.342 120.400 0.142 0.000 2.354 220 D HA 0.035 4.675 4.640 -0.001 0.000 0.209 220 D C 0.362 176.754 176.300 0.154 0.000 1.015 220 D CA -0.030 54.063 54.000 0.154 0.000 0.867 220 D CB -0.341 40.519 40.800 0.099 0.000 0.933 220 D HN 0.159 nan 8.370 nan 0.000 0.520 221 F N 2.283 122.230 119.950 -0.005 0.000 2.472 221 F HA 0.152 4.679 4.527 -0.000 0.000 0.364 221 F C 0.005 175.835 175.800 0.051 0.000 1.090 221 F CA -1.173 56.779 58.000 -0.080 0.000 1.188 221 F CB 0.398 39.367 39.000 -0.052 0.000 1.105 221 F HN -0.182 nan 8.300 nan 0.000 0.536 222 W N 7.458 128.428 121.300 -0.551 0.000 2.158 222 W HA 0.400 5.060 4.660 -0.000 0.000 0.339 222 W C -0.785 175.409 176.519 -0.542 0.000 1.294 222 W CA -1.041 56.011 57.345 -0.488 0.000 1.231 222 W CB -0.077 29.055 29.460 -0.545 0.000 1.143 222 W HN 0.346 nan 8.180 nan 0.000 0.571 223 L N 3.451 124.598 121.223 -0.127 0.000 2.410 223 L HA 0.489 4.828 4.340 -0.001 0.000 0.270 223 L C -0.454 176.222 176.870 -0.324 0.000 0.983 223 L CA -0.941 53.801 54.840 -0.164 0.000 0.822 223 L CB 1.541 43.589 42.059 -0.017 0.000 1.285 223 L HN 0.217 nan 8.230 nan 0.000 0.409 224 M N 3.646 122.989 119.600 -0.428 0.000 2.631 224 M HA 0.609 5.088 4.480 -0.001 0.000 0.288 224 M C -1.143 174.980 176.300 -0.295 0.000 1.260 224 M CA -0.140 54.788 55.300 -0.621 0.000 0.842 224 M CB 2.404 34.140 32.600 -1.441 0.000 1.743 224 M HN 0.278 nan 8.290 nan 0.000 0.461 225 L N 0.832 121.951 121.223 -0.173 0.000 2.362 225 L HA 0.558 4.898 4.340 -0.001 0.000 0.275 225 L C -1.132 175.826 176.870 0.147 0.000 0.998 225 L CA -0.622 54.231 54.840 0.021 0.000 0.820 225 L CB 1.821 43.925 42.059 0.074 0.000 1.270 225 L HN 0.635 nan 8.230 nan 0.000 0.415 226 D N 2.169 122.688 120.400 0.198 0.000 2.308 226 D HA 0.242 4.882 4.640 -0.001 0.000 0.242 226 D C 0.096 176.572 176.300 0.293 0.000 1.059 226 D CA -0.432 53.754 54.000 0.311 0.000 0.830 226 D CB 2.029 43.048 40.800 0.364 0.000 1.161 226 D HN 0.736 nan 8.370 nan 0.000 0.494 227 C N 2.457 121.953 119.300 0.327 0.000 3.125 227 C HA 0.330 4.790 4.460 -0.001 0.000 0.284 227 C C 0.674 175.895 174.990 0.385 0.000 1.386 227 C CA -0.952 58.249 59.018 0.306 0.000 1.763 227 C CB -2.202 25.699 27.740 0.268 0.000 2.377 227 C HN 0.794 nan 8.230 nan 0.000 0.620 228 W N 2.869 124.290 121.300 0.202 0.000 7.300 228 W HA -0.289 4.371 4.660 -0.000 0.000 0.426 228 W C 0.912 177.503 176.519 0.120 0.000 1.742 228 W CA 1.370 58.833 57.345 0.197 0.000 1.175 228 W CB -1.432 28.136 29.460 0.180 0.000 2.959 228 W HN 0.708 nan 8.180 nan 0.000 1.559 229 M N -0.038 119.594 119.600 0.053 0.000 2.797 229 M HA -0.402 4.078 4.480 -0.001 0.000 0.171 229 M C 1.535 177.827 176.300 -0.013 0.000 0.647 229 M CA 1.633 56.892 55.300 -0.067 0.000 0.598 229 M CB -2.137 30.265 32.600 -0.331 0.000 2.180 229 M HN 0.450 nan 8.290 nan 0.000 0.429 230 S N -1.557 114.201 115.700 0.097 0.000 2.593 230 S HA 0.133 4.603 4.470 -0.001 0.000 0.217 230 S C 0.624 175.243 174.600 0.031 0.000 0.966 230 S CA 0.134 58.384 58.200 0.082 0.000 0.914 230 S CB 0.267 63.559 63.200 0.152 0.000 0.776 230 S HN 0.718 nan 8.310 nan 0.000 0.523 231 Q N 0.823 120.648 119.800 0.041 0.000 2.852 231 Q HA 0.586 4.926 4.340 -0.001 0.000 0.262 231 Q C -1.408 174.596 176.000 0.007 0.000 1.051 231 Q CA -1.107 54.721 55.803 0.041 0.000 0.894 231 Q CB 0.667 29.524 28.738 0.199 0.000 1.381 231 Q HN 0.458 nan 8.270 nan 0.000 0.501 232 D N -1.677 118.751 120.400 0.047 0.000 2.566 232 D HA 0.229 4.868 4.640 -0.001 0.000 0.254 232 D C 0.491 176.814 176.300 0.038 0.000 1.090 232 D CA -0.825 53.179 54.000 0.008 0.000 1.034 232 D CB 0.553 41.358 40.800 0.009 0.000 1.434 232 D HN 0.198 nan 8.370 nan 0.000 0.509 233 V N 0.362 120.276 119.914 0.000 0.000 2.287 233 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 233 V C 2.247 178.374 176.094 0.055 0.000 1.053 233 V CA 2.469 64.776 62.300 0.012 0.000 1.027 233 V CB -1.154 30.665 31.823 -0.007 0.000 0.646 233 V HN 0.718 nan 8.190 nan 0.000 0.447 234 N N -0.603 118.136 118.700 0.064 0.000 2.084 234 N HA -0.243 4.497 4.740 -0.001 0.000 0.190 234 N C 1.853 177.425 175.510 0.103 0.000 1.030 234 N CA 1.841 54.933 53.050 0.070 0.000 0.849 234 N CB -0.387 38.138 38.487 0.065 0.000 1.012 234 N HN 0.550 nan 8.380 nan 0.000 0.423 235 Y N 0.531 120.846 120.300 0.026 0.000 2.181 235 Y HA -0.037 4.512 4.550 -0.001 0.000 0.288 235 Y C 2.266 178.202 175.900 0.060 0.000 1.146 235 Y CA 1.738 59.862 58.100 0.041 0.000 1.164 235 Y CB -0.659 37.825 38.460 0.039 0.000 0.982 235 Y HN 0.195 nan 8.280 nan 0.000 0.515 236 A N -0.959 121.966 122.820 0.176 0.000 1.933 236 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 236 A C 2.217 179.836 177.584 0.058 0.000 1.175 236 A CA 2.223 54.329 52.037 0.115 0.000 0.628 236 A CB -1.267 17.808 19.000 0.125 0.000 0.814 236 A HN 0.494 nan 8.150 nan 0.000 0.444 237 T N -0.028 114.567 114.554 0.069 0.000 2.708 237 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 237 T C 1.946 176.720 174.700 0.125 0.000 1.037 237 T CA 1.741 63.913 62.100 0.119 0.000 1.146 237 T CB -0.188 68.737 68.868 0.095 0.000 0.865 237 T HN 0.550 nan 8.240 nan 0.000 0.435 238 K N 0.458 120.856 120.400 -0.003 0.000 2.057 238 K HA -0.027 4.293 4.320 -0.001 0.000 0.207 238 K C 2.195 178.754 176.600 -0.068 0.000 1.049 238 K CA 0.921 57.176 56.287 -0.053 0.000 0.931 238 K CB -0.373 32.044 32.500 -0.138 0.000 0.714 238 K HN 0.115 nan 8.250 nan 0.000 0.440 239 L N 1.118 122.236 121.223 -0.174 0.000 2.046 239 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 239 L C 2.184 179.056 176.870 0.004 0.000 1.077 239 L CA 1.806 56.574 54.840 -0.120 0.000 0.747 239 L CB -0.734 41.234 42.059 -0.151 0.000 0.896 239 L HN 0.133 nan 8.230 nan 0.000 0.432 240 A N -1.397 121.436 122.820 0.023 0.000 1.883 240 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 240 A C 2.266 179.815 177.584 -0.058 0.000 1.186 240 A CA 1.837 53.873 52.037 -0.002 0.000 0.624 240 A CB -1.028 17.964 19.000 -0.014 0.000 0.822 240 A HN 0.679 nan 8.150 nan 0.000 0.444 241 H N -0.774 118.288 119.070 -0.013 0.000 2.423 241 H HA 0.002 4.558 4.556 -0.001 0.000 0.297 241 H C 2.489 177.799 175.328 -0.030 0.000 1.075 241 H CA 1.236 57.270 56.048 -0.024 0.000 1.342 241 H CB -0.160 29.585 29.762 -0.029 0.000 1.395 241 H HN 0.551 nan 8.280 nan 0.000 0.530 242 A N 0.216 123.089 122.820 0.088 0.000 1.969 242 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 242 A C 2.471 180.121 177.584 0.110 0.000 1.169 242 A CA 1.243 53.325 52.037 0.074 0.000 0.635 242 A CB -0.607 18.433 19.000 0.066 0.000 0.810 242 A HN 0.459 nan 8.150 nan 0.000 0.445 243 C N -1.304 118.063 119.300 0.112 0.000 2.696 243 C HA 0.443 4.902 4.460 -0.001 0.000 0.264 243 C C 2.953 177.977 174.990 0.056 0.000 1.288 243 C CA -0.265 58.883 59.018 0.217 0.000 1.717 243 C CB -1.007 26.842 27.740 0.182 0.000 1.893 243 C HN 0.706 nan 8.230 nan 0.000 0.577 244 A N 2.869 125.647 122.820 -0.070 0.000 1.940 244 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 244 A C 0.420 177.883 177.584 -0.203 0.000 1.176 244 A CA 1.899 53.861 52.037 -0.125 0.000 0.631 244 A CB -1.631 17.280 19.000 -0.148 0.000 0.814 244 A HN 0.531 nan 8.150 nan 0.000 0.446 245 P HA -0.064 nan 4.420 nan 0.000 0.230 245 P C 0.143 177.091 177.300 -0.587 0.000 1.158 245 P CA 0.711 63.485 63.100 -0.544 0.000 0.769 245 P CB -0.187 31.078 31.700 -0.725 0.000 0.807 246 F N -0.896 119.055 119.950 0.001 0.000 2.639 246 F HA 0.282 4.808 4.527 -0.001 0.000 0.302 246 F C 0.843 176.642 175.800 -0.001 0.000 1.097 246 F CA -0.935 57.069 58.000 0.006 0.000 1.294 246 F CB -1.255 37.751 39.000 0.011 0.000 1.027 246 F HN -0.119 nan 8.300 nan 0.000 0.550 247 N N 1.481 120.218 118.700 0.062 0.000 2.725 247 N HA -0.246 4.494 4.740 -0.001 0.000 0.251 247 N C -0.424 175.099 175.510 0.022 0.000 1.031 247 N CA 0.038 53.104 53.050 0.027 0.000 0.720 247 N CB -1.271 37.236 38.487 0.034 0.000 0.930 247 N HN 0.294 nan 8.380 nan 0.000 0.543 248 L N 0.687 121.929 121.223 0.030 0.000 2.513 248 L HA 0.096 4.436 4.340 -0.001 0.000 0.272 248 L C 1.662 178.487 176.870 -0.075 0.000 1.187 248 L CA 0.746 55.577 54.840 -0.016 0.000 0.895 248 L CB 0.451 42.519 42.059 0.014 0.000 1.147 248 L HN 0.325 nan 8.230 nan 0.000 0.483 249 K N 4.276 124.574 120.400 -0.170 0.000 2.057 249 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 249 K C -0.530 176.085 176.600 0.024 0.000 1.050 249 K CA 1.495 57.671 56.287 -0.186 0.000 0.935 249 K CB 0.133 32.385 32.500 -0.414 0.000 0.715 249 K HN 0.764 nan 8.250 nan 0.000 0.439 250 W N -0.817 120.415 121.300 -0.113 0.000 3.146 250 W HA 0.456 5.116 4.660 -0.000 0.000 0.319 250 W C -1.989 174.526 176.519 -0.008 0.000 1.258 250 W CA -1.275 56.032 57.345 -0.063 0.000 1.189 250 W CB 0.372 29.791 29.460 -0.069 0.000 1.412 250 W HN -0.198 nan 8.180 nan 0.000 0.567 251 I N 2.781 123.602 120.570 0.419 0.000 2.418 251 I HA 0.366 4.535 4.170 -0.001 0.000 0.287 251 I C -0.685 175.693 176.117 0.435 0.000 1.008 251 I CA -0.695 60.804 61.300 0.332 0.000 1.104 251 I CB 1.382 39.501 38.000 0.198 0.000 1.264 251 I HN 0.696 nan 8.210 nan 0.000 0.438 252 E N 6.898 127.387 120.200 0.482 0.000 2.179 252 E HA 0.182 4.532 4.350 -0.001 0.000 0.275 252 E C -0.189 176.625 176.600 0.356 0.000 0.945 252 E CA -0.454 56.198 56.400 0.420 0.000 0.792 252 E CB 1.133 31.169 29.700 0.559 0.000 1.125 252 E HN 0.675 nan 8.360 nan 0.000 0.397 253 E N 2.935 123.334 120.200 0.332 0.000 2.228 253 E HA -0.290 4.060 4.350 -0.001 0.000 0.213 253 E C -0.048 176.746 176.600 0.323 0.000 1.282 253 E CA 0.279 56.895 56.400 0.360 0.000 0.707 253 E CB -1.408 28.469 29.700 0.294 0.000 1.150 253 E HN 0.726 nan 8.360 nan 0.000 0.362 254 C N 0.142 119.633 119.300 0.319 0.000 2.432 254 C HA 0.012 4.471 4.460 -0.001 0.000 0.280 254 C C 1.204 176.212 174.990 0.030 0.000 1.353 254 C CA 0.401 59.520 59.018 0.169 0.000 1.766 254 C CB -0.699 27.121 27.740 0.134 0.000 1.924 254 C HN 0.362 nan 8.230 nan 0.000 0.509 255 L N -0.659 120.509 121.223 -0.090 0.000 2.323 255 L HA 0.459 4.799 4.340 -0.001 0.000 0.265 255 L C -2.604 174.207 176.870 -0.099 0.000 1.012 255 L CA -2.158 52.541 54.840 -0.235 0.000 0.820 255 L CB 0.682 42.355 42.059 -0.642 0.000 1.334 255 L HN -0.358 nan 8.230 nan 0.000 0.427 256 P HA 0.020 nan 4.420 nan 0.000 0.268 256 P C -1.921 175.296 177.300 -0.138 0.000 1.208 256 P CA -0.837 62.154 63.100 -0.183 0.000 0.777 256 P CB 0.115 31.696 31.700 -0.198 0.000 0.875 257 P HA -0.218 nan 4.420 nan 0.000 0.217 257 P C 0.831 177.872 177.300 -0.430 0.000 1.148 257 P CA 1.801 64.660 63.100 -0.401 0.000 0.828 257 P CB 0.020 31.258 31.700 -0.770 0.000 0.783 258 Q N -0.241 119.342 119.800 -0.361 0.000 2.369 258 Q HA -0.046 4.294 4.340 -0.001 0.000 0.206 258 Q C 1.344 177.118 176.000 -0.376 0.000 0.963 258 Q CA 0.789 56.373 55.803 -0.365 0.000 0.894 258 Q CB -0.830 27.814 28.738 -0.156 0.000 0.965 258 Q HN 0.499 nan 8.270 nan 0.000 0.475 259 Q N 0.168 119.805 119.800 -0.271 0.000 3.179 259 Q HA 0.028 4.367 4.340 -0.001 0.000 0.328 259 Q C -0.084 175.898 176.000 -0.031 0.000 1.336 259 Q CA -0.204 55.508 55.803 -0.152 0.000 0.939 259 Q CB -0.097 28.527 28.738 -0.189 0.000 1.658 259 Q HN 0.432 nan 8.270 nan 0.000 0.486 260 Y N 0.382 120.778 120.300 0.158 0.000 2.145 260 Y HA -0.258 4.292 4.550 -0.001 0.000 0.286 260 Y C 1.839 177.813 175.900 0.123 0.000 1.145 260 Y CA 1.291 59.496 58.100 0.175 0.000 1.148 260 Y CB 0.045 38.554 38.460 0.082 0.000 0.981 260 Y HN 0.360 nan 8.280 nan 0.000 0.507 261 E N -0.358 119.976 120.200 0.223 0.000 2.118 261 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 261 E C 2.538 179.185 176.600 0.079 0.000 0.992 261 E CA 1.286 57.761 56.400 0.125 0.000 0.804 261 E CB -0.758 28.991 29.700 0.082 0.000 0.741 261 E HN 0.498 nan 8.360 nan 0.000 0.458 262 G N -0.544 108.271 108.800 0.024 0.000 2.408 262 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 262 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 262 G C 1.226 176.091 174.900 -0.059 0.000 1.150 262 G CA 0.538 45.603 45.100 -0.058 0.000 0.776 262 G HN 0.263 nan 8.290 nan 0.000 0.542 263 Y N 0.358 120.682 120.300 0.040 0.000 2.224 263 Y HA -0.086 4.464 4.550 -0.001 0.000 0.289 263 Y C 2.994 178.922 175.900 0.046 0.000 1.146 263 Y CA 1.508 59.634 58.100 0.044 0.000 1.182 263 Y CB -0.019 38.468 38.460 0.046 0.000 0.983 263 Y HN 0.109 nan 8.280 nan 0.000 0.524 264 R N 0.833 121.454 120.500 0.202 0.000 2.073 264 R HA -0.238 4.101 4.340 -0.001 0.000 0.234 264 R C 2.217 178.571 176.300 0.090 0.000 1.134 264 R CA 2.068 58.244 56.100 0.126 0.000 0.952 264 R CB -0.342 30.018 30.300 0.100 0.000 0.850 264 R HN 0.437 nan 8.270 nan 0.000 0.433 265 E N 0.122 120.365 120.200 0.071 0.000 2.072 265 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 265 E C 2.023 178.657 176.600 0.058 0.000 0.985 265 E CA 1.115 57.545 56.400 0.051 0.000 0.801 265 E CB -0.105 29.614 29.700 0.032 0.000 0.750 265 E HN 0.317 nan 8.360 nan 0.000 0.452 266 L N 1.695 122.955 121.223 0.061 0.000 2.012 266 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 266 L C 2.329 179.256 176.870 0.095 0.000 1.073 266 L CA 2.128 57.013 54.840 0.074 0.000 0.748 266 L CB -0.619 41.481 42.059 0.069 0.000 0.891 266 L HN 0.015 nan 8.230 nan 0.000 0.431 267 K N -0.002 120.464 120.400 0.110 0.000 2.103 267 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 267 K C 2.197 178.837 176.600 0.066 0.000 1.048 267 K CA 1.680 58.020 56.287 0.089 0.000 0.930 267 K CB -0.265 32.286 32.500 0.085 0.000 0.716 267 K HN 0.346 nan 8.250 nan 0.000 0.444 268 R N -0.039 120.499 120.500 0.064 0.000 2.115 268 R HA 0.020 4.360 4.340 -0.001 0.000 0.230 268 R C 1.254 177.592 176.300 0.064 0.000 1.111 268 R CA 1.346 57.477 56.100 0.053 0.000 0.976 268 R CB -0.203 30.124 30.300 0.045 0.000 0.870 268 R HN 0.275 nan 8.270 nan 0.000 0.445 269 N N 0.364 119.113 118.700 0.081 0.000 2.353 269 N HA 0.059 4.799 4.740 -0.001 0.000 0.185 269 N C -0.018 175.599 175.510 0.178 0.000 1.098 269 N CA 0.267 53.389 53.050 0.121 0.000 0.872 269 N CB 0.302 38.855 38.487 0.111 0.000 0.970 269 N HN 0.111 nan 8.380 nan 0.000 0.467 270 A N 2.131 125.006 122.820 0.092 0.000 2.483 270 A HA 0.286 4.606 4.320 -0.001 0.000 0.238 270 A C -2.033 175.509 177.584 -0.071 0.000 1.070 270 A CA -0.657 51.387 52.037 0.011 0.000 0.770 270 A CB -0.348 18.662 19.000 0.016 0.000 1.008 270 A HN 0.000 nan 8.150 nan 0.000 0.497 271 P HA 0.266 nan 4.420 nan 0.000 0.269 271 P C -0.105 177.129 177.300 -0.111 0.000 1.209 271 P CA 0.343 63.259 63.100 -0.306 0.000 0.776 271 P CB 0.538 31.970 31.700 -0.447 0.000 0.876 272 A N 2.934 125.721 122.820 -0.055 0.000 2.566 272 A HA 0.362 4.681 4.320 -0.001 0.000 0.245 272 A C 1.637 179.198 177.584 -0.038 0.000 1.056 272 A CA 0.902 52.922 52.037 -0.029 0.000 0.757 272 A CB -1.485 17.507 19.000 -0.013 0.000 0.979 272 A HN 0.895 nan 8.150 nan 0.000 0.508 273 G N 1.371 110.154 108.800 -0.029 0.000 2.234 273 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 273 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 273 G C 0.418 175.298 174.900 -0.034 0.000 0.987 273 G CA 0.595 45.676 45.100 -0.031 0.000 0.625 273 G HN 1.135 nan 8.290 nan 0.000 0.532 274 M N 1.715 121.293 119.600 -0.036 0.000 2.180 274 M HA 0.677 5.156 4.480 -0.001 0.000 0.358 274 M C 0.684 176.994 176.300 0.017 0.000 1.233 274 M CA -0.277 55.012 55.300 -0.019 0.000 1.114 274 M CB 0.430 33.004 32.600 -0.044 0.000 1.594 274 M HN 0.249 nan 8.290 nan 0.000 0.467 275 M N 3.783 123.420 119.600 0.062 0.000 2.288 275 M HA 0.430 4.909 4.480 -0.001 0.000 0.334 275 M C -0.932 175.436 176.300 0.113 0.000 1.150 275 M CA -0.774 54.568 55.300 0.070 0.000 1.118 275 M CB 1.566 34.200 32.600 0.057 0.000 1.501 275 M HN 0.393 nan 8.290 nan 0.000 0.462 276 V N 1.248 121.200 119.914 0.062 0.000 2.495 276 V HA 0.617 4.736 4.120 -0.001 0.000 0.298 276 V C 0.009 176.101 176.094 -0.002 0.000 1.031 276 V CA -0.531 61.826 62.300 0.094 0.000 0.871 276 V CB 1.771 33.667 31.823 0.121 0.000 0.988 276 V HN 1.013 nan 8.190 nan 0.000 0.432 277 T N 1.144 115.692 114.554 -0.010 0.000 2.901 277 T HA 0.894 5.244 4.350 -0.001 0.000 0.293 277 T C -0.535 174.116 174.700 -0.082 0.000 1.084 277 T CA -0.545 61.465 62.100 -0.150 0.000 1.008 277 T CB 2.214 70.834 68.868 -0.414 0.000 1.170 277 T HN 0.845 nan 8.240 nan 0.000 0.509 278 S N -1.536 114.078 115.700 -0.144 0.000 2.660 278 S HA 0.663 5.133 4.470 -0.001 0.000 0.264 278 S C 0.406 174.991 174.600 -0.025 0.000 1.131 278 S CA 0.487 58.631 58.200 -0.094 0.000 0.846 278 S CB 0.730 63.670 63.200 -0.433 0.000 1.151 278 S HN 2.461 nan 8.310 nan 0.000 0.486 279 G N 1.200 110.080 108.800 0.132 0.000 2.336 279 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.194 279 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.194 279 G C 0.679 175.792 174.900 0.356 0.000 0.999 279 G CA 1.025 46.287 45.100 0.269 0.000 0.669 279 G HN 1.017 nan 8.290 nan 0.000 0.482 280 E N -0.008 120.317 120.200 0.209 0.000 2.209 280 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 280 E C 1.457 178.080 176.600 0.039 0.000 0.993 280 E CA 1.239 57.688 56.400 0.082 0.000 0.819 280 E CB -0.343 29.299 29.700 -0.097 0.000 0.745 280 E HN 0.577 nan 8.360 nan 0.000 0.477 281 H N -0.290 118.877 119.070 0.161 0.000 2.586 281 H HA 0.195 4.751 4.556 -0.001 0.000 0.273 281 H C 0.150 175.409 175.328 -0.114 0.000 0.997 281 H CA 0.017 56.059 56.048 -0.009 0.000 1.177 281 H CB 0.188 29.816 29.762 -0.223 0.000 1.471 281 H HN 0.228 nan 8.280 nan 0.000 0.538 282 H N 0.040 119.154 119.070 0.074 0.000 2.505 282 H HA 0.449 5.005 4.556 -0.001 0.000 0.355 282 H C 0.566 175.988 175.328 0.156 0.000 1.179 282 H CA 0.056 56.045 56.048 -0.100 0.000 1.343 282 H CB 1.919 31.283 29.762 -0.664 0.000 1.501 282 H HN 0.306 nan 8.280 nan 0.000 0.569 283 G N -0.245 108.709 108.800 0.257 0.000 2.696 283 G HA2 0.467 4.426 3.960 -0.001 0.000 0.295 283 G HA3 0.467 4.426 3.960 -0.001 0.000 0.295 283 G C -0.861 174.231 174.900 0.320 0.000 1.398 283 G CA -0.249 45.069 45.100 0.363 0.000 0.920 283 G HN 0.921 nan 8.290 nan 0.000 0.492 284 T N -1.387 113.367 114.554 0.333 0.000 0.542 284 T HA -0.183 4.167 4.350 -0.001 0.000 0.774 284 T C 0.723 175.624 174.700 0.336 0.000 0.992 284 T CA 0.402 62.648 62.100 0.243 0.000 4.076 284 T CB -0.897 68.051 68.868 0.134 0.000 2.303 284 T HN 1.816 nan 8.240 nan 0.000 0.398 285 L N 2.149 123.506 121.223 0.223 0.000 2.042 285 L HA -0.027 4.313 4.340 -0.001 0.000 0.210 285 L C 2.745 179.723 176.870 0.180 0.000 1.076 285 L CA 2.457 57.412 54.840 0.193 0.000 0.749 285 L CB -0.985 41.132 42.059 0.097 0.000 0.893 285 L HN 0.880 nan 8.230 nan 0.000 0.432 286 Q N -0.782 119.086 119.800 0.113 0.000 2.135 286 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 286 Q C 2.364 178.377 176.000 0.021 0.000 0.981 286 Q CA 1.991 57.823 55.803 0.049 0.000 0.856 286 Q CB -0.527 28.225 28.738 0.023 0.000 0.902 286 Q HN 0.517 nan 8.270 nan 0.000 0.425 287 S N -0.262 115.473 115.700 0.058 0.000 2.383 287 S HA -0.062 4.407 4.470 -0.001 0.000 0.227 287 S C 1.427 175.936 174.600 -0.152 0.000 1.026 287 S CA 0.847 59.039 58.200 -0.014 0.000 0.981 287 S CB -0.273 62.968 63.200 0.069 0.000 0.818 287 S HN 0.309 nan 8.310 nan 0.000 0.472 288 F N 1.781 121.723 119.950 -0.014 0.000 2.325 288 F HA 0.058 4.584 4.527 -0.000 0.000 0.299 288 F C 2.540 178.278 175.800 -0.102 0.000 1.090 288 F CA 0.574 58.530 58.000 -0.072 0.000 1.392 288 F CB -0.150 38.823 39.000 -0.045 0.000 1.053 288 F HN 0.051 nan 8.300 nan 0.000 0.521 289 R N 0.487 121.016 120.500 0.047 0.000 2.075 289 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 289 R C 1.791 178.026 176.300 -0.108 0.000 1.126 289 R CA 2.058 58.145 56.100 -0.022 0.000 0.963 289 R CB -0.987 29.297 30.300 -0.026 0.000 0.858 289 R HN 0.167 nan 8.270 nan 0.000 0.435 290 T N 2.220 116.649 114.554 -0.208 0.000 2.777 290 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 290 T C 1.777 176.276 174.700 -0.334 0.000 1.040 290 T CA 1.145 63.019 62.100 -0.378 0.000 1.141 290 T CB -0.270 68.159 68.868 -0.732 0.000 0.868 290 T HN 0.142 nan 8.240 nan 0.000 0.444 291 L N 1.678 122.742 121.223 -0.264 0.000 2.046 291 L HA 0.070 4.409 4.340 -0.001 0.000 0.208 291 L C 2.627 179.427 176.870 -0.117 0.000 1.077 291 L CA 1.892 56.643 54.840 -0.148 0.000 0.747 291 L CB -1.125 40.678 42.059 -0.427 0.000 0.896 291 L HN 0.226 nan 8.230 nan 0.000 0.432 292 A N -0.808 121.957 122.820 -0.092 0.000 1.908 292 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 292 A C 2.125 179.676 177.584 -0.054 0.000 1.181 292 A CA 1.895 53.897 52.037 -0.059 0.000 0.627 292 A CB -0.710 18.270 19.000 -0.034 0.000 0.818 292 A HN 0.634 nan 8.150 nan 0.000 0.445 293 E N -0.443 119.719 120.200 -0.063 0.000 2.472 293 E HA -0.094 4.256 4.350 -0.001 0.000 0.200 293 E C 1.800 178.386 176.600 -0.023 0.000 1.046 293 E CA 1.058 57.429 56.400 -0.048 0.000 0.871 293 E CB -0.262 29.399 29.700 -0.065 0.000 0.806 293 E HN 0.888 nan 8.360 nan 0.000 0.533 294 T N -3.276 111.274 114.554 -0.006 0.000 3.055 294 T HA 0.091 4.441 4.350 -0.001 0.000 0.265 294 T C 1.641 176.362 174.700 0.036 0.000 1.111 294 T CA 0.608 62.737 62.100 0.048 0.000 1.118 294 T CB 0.304 69.241 68.868 0.115 0.000 0.909 294 T HN 0.252 nan 8.240 nan 0.000 0.501 295 G N 2.041 110.843 108.800 0.003 0.000 2.175 295 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.244 295 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.244 295 G C 0.159 175.054 174.900 -0.007 0.000 0.982 295 G CA -0.128 44.972 45.100 -0.000 0.000 0.641 295 G HN 1.074 nan 8.290 nan 0.000 0.527 296 I N -1.722 118.836 120.570 -0.020 0.000 2.892 296 I HA 0.291 4.460 4.170 -0.001 0.000 0.287 296 I C 1.173 177.251 176.117 -0.064 0.000 1.205 296 I CA 0.134 61.410 61.300 -0.040 0.000 1.409 296 I CB 0.423 38.359 38.000 -0.106 0.000 1.367 296 I HN -0.023 nan 8.210 nan 0.000 0.597 297 D N 4.485 124.843 120.400 -0.069 0.000 2.123 297 D HA 0.085 4.725 4.640 -0.001 0.000 0.200 297 D C 0.536 176.760 176.300 -0.127 0.000 0.976 297 D CA 1.735 55.683 54.000 -0.085 0.000 0.831 297 D CB 0.262 41.017 40.800 -0.074 0.000 0.974 297 D HN 0.475 nan 8.370 nan 0.000 0.469 298 I N 0.794 121.257 120.570 -0.179 0.000 2.569 298 I HA 0.214 4.384 4.170 -0.001 0.000 0.290 298 I C -0.451 175.556 176.117 -0.183 0.000 1.088 298 I CA -0.496 60.675 61.300 -0.214 0.000 1.047 298 I CB 2.428 40.222 38.000 -0.344 0.000 1.237 298 I HN -0.294 nan 8.210 nan 0.000 0.421 299 M N 5.468 125.000 119.600 -0.114 0.000 2.264 299 M HA 0.366 4.845 4.480 -0.001 0.000 0.352 299 M C -0.499 175.801 176.300 0.000 0.000 1.173 299 M CA -0.271 55.021 55.300 -0.013 0.000 1.075 299 M CB 1.275 33.935 32.600 0.100 0.000 1.621 299 M HN 0.492 nan 8.290 nan 0.000 0.457 300 Q N 3.388 123.238 119.800 0.084 0.000 2.773 300 Q HA 0.298 4.638 4.340 -0.001 0.000 0.373 300 Q C -2.395 173.715 176.000 0.183 0.000 0.940 300 Q CA -1.746 54.117 55.803 0.100 0.000 1.015 300 Q CB 0.425 29.224 28.738 0.101 0.000 1.349 300 Q HN 0.363 nan 8.270 nan 0.000 0.413 301 P HA -0.087 nan 4.420 nan 0.000 0.269 301 P C -0.605 176.748 177.300 0.089 0.000 1.215 301 P CA 0.148 63.351 63.100 0.172 0.000 0.780 301 P CB 1.107 32.691 31.700 -0.193 0.000 0.898 302 D N 1.518 121.955 120.400 0.061 0.000 2.232 302 D HA 0.082 4.722 4.640 -0.001 0.000 0.242 302 D C 1.275 177.545 176.300 -0.051 0.000 1.093 302 D CA -0.592 53.332 54.000 -0.126 0.000 0.845 302 D CB 1.655 42.027 40.800 -0.714 0.000 1.124 302 D HN -0.035 nan 8.370 nan 0.000 0.467 303 V N 3.779 123.674 119.914 -0.032 0.000 2.469 303 V HA -0.117 4.003 4.120 -0.001 0.000 0.251 303 V C 2.213 178.310 176.094 0.004 0.000 1.064 303 V CA 2.000 64.303 62.300 0.005 0.000 1.066 303 V CB -0.504 31.335 31.823 0.026 0.000 0.667 303 V HN 0.748 nan 8.190 nan 0.000 0.461 304 G N -2.326 106.442 108.800 -0.053 0.000 2.985 304 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.209 304 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.209 304 G C 0.887 175.991 174.900 0.339 0.000 1.165 304 G CA 0.014 45.130 45.100 0.027 0.000 0.776 304 G HN 0.561 nan 8.290 nan 0.000 0.541 305 W N -0.940 120.422 121.300 0.102 0.000 2.942 305 W HA 0.187 4.846 4.660 -0.001 0.000 0.260 305 W C 2.183 178.777 176.519 0.125 0.000 1.101 305 W CA -0.462 56.945 57.345 0.103 0.000 1.436 305 W CB -1.167 28.348 29.460 0.091 0.000 0.883 305 W HN 0.247 nan 8.180 nan 0.000 0.646 306 C N -0.190 119.319 119.300 0.349 0.000 2.500 306 C HA 0.591 5.050 4.460 -0.001 0.000 0.273 306 C C 1.907 177.047 174.990 0.250 0.000 1.428 306 C CA 1.077 60.286 59.018 0.319 0.000 1.766 306 C CB -0.756 27.094 27.740 0.184 0.000 1.817 306 C HN 0.492 nan 8.230 nan 0.000 0.543 307 G N -1.008 107.926 108.800 0.223 0.000 2.672 307 G HA2 0.459 4.418 3.960 -0.001 0.000 0.197 307 G HA3 0.459 4.418 3.960 -0.001 0.000 0.197 307 G C 0.635 175.709 174.900 0.291 0.000 0.995 307 G CA 0.453 45.704 45.100 0.253 0.000 0.754 307 G HN 2.188 nan 8.290 nan 0.000 0.505 308 G N -1.037 107.867 108.800 0.173 0.000 2.434 308 G HA2 0.235 4.195 3.960 -0.001 0.000 0.671 308 G HA3 0.235 4.195 3.960 -0.001 0.000 0.671 308 G C 0.516 175.453 174.900 0.062 0.000 1.280 308 G CA -0.014 45.160 45.100 0.123 0.000 0.975 308 G HN 1.410 nan 8.290 nan 0.000 0.510 309 L N 0.244 121.504 121.223 0.061 0.000 2.042 309 L HA 0.063 4.403 4.340 -0.001 0.000 0.210 309 L C 3.009 179.849 176.870 -0.049 0.000 1.076 309 L CA 3.612 58.434 54.840 -0.030 0.000 0.749 309 L CB -1.064 40.878 42.059 -0.195 0.000 0.893 309 L HN 0.853 nan 8.230 nan 0.000 0.432 310 T N -1.045 113.519 114.554 0.017 0.000 2.699 310 T HA -0.194 4.156 4.350 -0.001 0.000 0.268 310 T C 1.682 176.328 174.700 -0.090 0.000 1.036 310 T CA 2.054 64.134 62.100 -0.034 0.000 1.147 310 T CB -0.487 68.175 68.868 -0.343 0.000 0.862 310 T HN 0.480 nan 8.240 nan 0.000 0.446 311 T N 1.879 116.384 114.554 -0.081 0.000 2.851 311 T HA 0.084 4.434 4.350 -0.001 0.000 0.262 311 T C 1.878 176.542 174.700 -0.059 0.000 1.043 311 T CA 0.454 62.558 62.100 0.007 0.000 1.140 311 T CB -0.389 68.546 68.868 0.111 0.000 0.872 311 T HN 0.126 nan 8.240 nan 0.000 0.446 312 L N 1.797 122.991 121.223 -0.049 0.000 2.043 312 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 312 L C 2.358 179.199 176.870 -0.049 0.000 1.075 312 L CA 1.618 56.422 54.840 -0.059 0.000 0.752 312 L CB -0.815 41.269 42.059 0.042 0.000 0.891 312 L HN 0.075 nan 8.230 nan 0.000 0.432 313 V N -0.214 119.719 119.914 0.032 0.000 2.490 313 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 313 V C 2.459 178.479 176.094 -0.122 0.000 1.061 313 V CA 2.034 64.349 62.300 0.025 0.000 1.064 313 V CB -0.729 31.145 31.823 0.087 0.000 0.670 313 V HN 0.546 nan 8.190 nan 0.000 0.461 314 E N -0.062 120.084 120.200 -0.090 0.000 2.107 314 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 314 E C 2.191 178.700 176.600 -0.152 0.000 0.982 314 E CA 1.145 57.490 56.400 -0.091 0.000 0.809 314 E CB -0.152 29.527 29.700 -0.035 0.000 0.756 314 E HN 0.543 nan 8.360 nan 0.000 0.459 315 I N 1.468 121.910 120.570 -0.212 0.000 2.226 315 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 315 I C 2.579 178.517 176.117 -0.298 0.000 1.100 315 I CA 0.910 62.042 61.300 -0.280 0.000 1.374 315 I CB -0.317 37.384 38.000 -0.499 0.000 1.057 315 I HN 0.078 nan 8.210 nan 0.000 0.413 316 A N 0.809 123.378 122.820 -0.418 0.000 1.902 316 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 316 A C 2.546 179.881 177.584 -0.415 0.000 1.181 316 A CA 1.947 53.624 52.037 -0.599 0.000 0.623 316 A CB -0.808 17.366 19.000 -1.378 0.000 0.818 316 A HN 0.437 nan 8.150 nan 0.000 0.443 317 A N -0.500 122.130 122.820 -0.316 0.000 1.898 317 A HA 0.012 4.332 4.320 -0.001 0.000 0.216 317 A C 2.124 179.622 177.584 -0.145 0.000 1.181 317 A CA 1.674 53.593 52.037 -0.195 0.000 0.620 317 A CB -0.628 18.293 19.000 -0.131 0.000 0.819 317 A HN 0.756 nan 8.150 nan 0.000 0.442 318 L N 0.023 121.165 121.223 -0.135 0.000 1.989 318 L HA -0.117 4.223 4.340 -0.001 0.000 0.211 318 L C 2.620 179.432 176.870 -0.096 0.000 1.071 318 L CA 2.520 57.305 54.840 -0.092 0.000 0.749 318 L CB -0.942 41.076 42.059 -0.069 0.000 0.890 318 L HN 0.326 nan 8.230 nan 0.000 0.431 319 A N -0.688 122.056 122.820 -0.126 0.000 1.902 319 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 319 A C 2.474 179.991 177.584 -0.113 0.000 1.181 319 A CA 1.981 53.948 52.037 -0.117 0.000 0.623 319 A CB -0.680 18.233 19.000 -0.146 0.000 0.818 319 A HN 0.548 nan 8.150 nan 0.000 0.443 320 K N 0.403 120.722 120.400 -0.135 0.000 2.097 320 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 320 K C 2.219 178.773 176.600 -0.077 0.000 1.049 320 K CA 1.689 57.910 56.287 -0.110 0.000 0.933 320 K CB -0.197 32.226 32.500 -0.128 0.000 0.717 320 K HN 0.613 nan 8.250 nan 0.000 0.442 321 S N 0.246 115.902 115.700 -0.074 0.000 2.442 321 S HA -0.106 4.363 4.470 -0.001 0.000 0.236 321 S C 1.559 176.131 174.600 -0.046 0.000 1.007 321 S CA 0.696 58.864 58.200 -0.054 0.000 0.965 321 S CB -0.183 62.987 63.200 -0.050 0.000 0.773 321 S HN 0.336 nan 8.310 nan 0.000 0.504 322 R N 0.523 120.992 120.500 -0.052 0.000 2.359 322 R HA 0.319 4.659 4.340 -0.001 0.000 0.231 322 R C 1.305 177.579 176.300 -0.044 0.000 0.913 322 R CA 0.326 56.400 56.100 -0.044 0.000 1.075 322 R CB -0.023 30.249 30.300 -0.047 0.000 1.087 322 R HN 0.529 nan 8.270 nan 0.000 0.515 323 G N 1.582 110.354 108.800 -0.047 0.000 2.198 323 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.260 323 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.260 323 G C -0.090 174.781 174.900 -0.049 0.000 1.025 323 G CA 0.308 45.383 45.100 -0.042 0.000 0.769 323 G HN 0.367 nan 8.290 nan 0.000 0.507 324 Q N -1.302 118.459 119.800 -0.064 0.000 2.333 324 Q HA 0.810 5.150 4.340 -0.001 0.000 0.266 324 Q C 0.454 176.396 176.000 -0.097 0.000 1.053 324 Q CA -1.004 54.755 55.803 -0.074 0.000 0.890 324 Q CB 1.475 30.167 28.738 -0.077 0.000 1.337 324 Q HN 0.314 nan 8.270 nan 0.000 0.474 325 L N 0.238 121.393 121.223 -0.113 0.000 2.352 325 L HA 0.676 5.016 4.340 -0.001 0.000 0.269 325 L C -0.691 176.074 176.870 -0.176 0.000 1.034 325 L CA -1.065 53.685 54.840 -0.150 0.000 0.806 325 L CB 1.489 43.446 42.059 -0.170 0.000 1.244 325 L HN 0.251 nan 8.230 nan 0.000 0.447 326 V N 1.992 121.790 119.914 -0.194 0.000 2.525 326 V HA 0.376 4.496 4.120 -0.001 0.000 0.299 326 V C -0.552 175.440 176.094 -0.170 0.000 1.034 326 V CA -0.511 61.683 62.300 -0.176 0.000 0.863 326 V CB 2.265 33.971 31.823 -0.194 0.000 0.999 326 V HN 0.424 nan 8.190 nan 0.000 0.423 327 V N 6.934 126.751 119.914 -0.161 0.000 2.340 327 V HA 0.344 4.463 4.120 -0.001 0.000 0.277 327 V C -2.443 173.657 176.094 0.010 0.000 1.017 327 V CA -1.838 60.389 62.300 -0.123 0.000 0.820 327 V CB 1.555 33.257 31.823 -0.202 0.000 1.028 327 V HN 0.687 nan 8.190 nan 0.000 0.436 328 P HA -0.018 nan 4.420 nan 0.000 0.267 328 P C -0.289 177.082 177.300 0.118 0.000 1.201 328 P CA 0.181 63.328 63.100 0.078 0.000 0.775 328 P CB 0.284 32.028 31.700 0.074 0.000 0.854 329 H N 2.548 121.614 119.070 -0.007 0.000 2.742 329 H HA 0.225 4.781 4.556 -0.000 0.000 0.302 329 H C 1.319 176.551 175.328 -0.159 0.000 1.069 329 H CA 0.776 56.791 56.048 -0.056 0.000 1.446 329 H CB -0.143 29.552 29.762 -0.110 0.000 1.462 329 H HN 0.699 nan 8.280 nan 0.000 0.499 330 G N 4.172 112.662 108.800 -0.516 0.000 2.698 330 G HA2 -0.432 3.527 3.960 -0.001 0.000 0.346 330 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.346 330 G C 0.756 175.574 174.900 -0.136 0.000 1.287 330 G CA 1.958 46.805 45.100 -0.422 0.000 0.990 330 G HN 1.251 nan 8.290 nan 0.000 0.545 331 S N -1.939 113.743 115.700 -0.030 0.000 2.691 331 S HA -0.235 4.235 4.470 -0.001 0.000 0.262 331 S C 1.628 176.184 174.600 -0.074 0.000 1.284 331 S CA 1.956 60.218 58.200 0.105 0.000 1.372 331 S CB -1.757 61.499 63.200 0.094 0.000 1.693 331 S HN 2.684 nan 8.310 nan 0.000 0.647 332 S N -0.327 115.136 115.700 -0.394 0.000 3.711 332 S HA -0.369 4.101 4.470 -0.001 0.000 0.625 332 S C 1.521 175.509 174.600 -1.019 0.000 2.458 332 S CA 3.401 61.243 58.200 -0.596 0.000 4.059 332 S CB -1.292 61.655 63.200 -0.421 0.000 0.257 332 S HN 1.816 nan 8.310 nan 0.000 0.974 333 V N 0.077 119.603 119.914 -0.647 0.000 2.546 333 V HA -0.126 3.994 4.120 -0.001 0.000 0.254 333 V C 1.933 177.850 176.094 -0.295 0.000 1.076 333 V CA 2.714 64.804 62.300 -0.350 0.000 1.087 333 V CB -1.635 30.096 31.823 -0.153 0.000 0.674 333 V HN 0.741 nan 8.190 nan 0.000 0.470 334 Y N 1.195 121.336 120.300 -0.266 0.000 2.352 334 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 334 Y C 3.082 178.902 175.900 -0.134 0.000 1.136 334 Y CA 1.399 59.213 58.100 -0.477 0.000 1.227 334 Y CB -0.861 37.309 38.460 -0.483 0.000 0.991 334 Y HN 0.402 nan 8.280 nan 0.000 0.545 335 S N -1.348 114.336 115.700 -0.026 0.000 2.427 335 S HA -0.092 4.378 4.470 -0.001 0.000 0.224 335 S C 1.664 176.310 174.600 0.078 0.000 1.047 335 S CA 0.598 58.813 58.200 0.024 0.000 0.953 335 S CB -0.450 62.766 63.200 0.026 0.000 0.824 335 S HN 0.593 nan 8.310 nan 0.000 0.502 336 H N 0.297 119.412 119.070 0.075 0.000 2.289 336 H HA -0.135 4.420 4.556 -0.001 0.000 0.294 336 H C 2.082 177.354 175.328 -0.094 0.000 1.095 336 H CA 2.020 58.068 56.048 -0.001 0.000 1.256 336 H CB -0.373 29.407 29.762 0.030 0.000 1.359 336 H HN 0.496 nan 8.280 nan 0.000 0.487 337 H N -0.211 118.957 119.070 0.163 0.000 2.456 337 H HA -0.028 4.528 4.556 -0.001 0.000 0.296 337 H C 2.257 177.542 175.328 -0.071 0.000 1.079 337 H CA 0.846 56.961 56.048 0.112 0.000 1.322 337 H CB 0.137 30.031 29.762 0.220 0.000 1.388 337 H HN 0.469 nan 8.280 nan 0.000 0.538 338 A N 0.763 123.539 122.820 -0.073 0.000 1.871 338 A HA -0.054 4.265 4.320 -0.001 0.000 0.211 338 A C 2.642 179.581 177.584 -1.074 0.000 1.207 338 A CA 1.145 52.885 52.037 -0.495 0.000 0.620 338 A CB -0.837 17.968 19.000 -0.325 0.000 0.860 338 A HN 0.258 nan 8.150 nan 0.000 0.450 339 V N -1.448 118.073 119.914 -0.655 0.000 2.594 339 V HA -0.136 3.983 4.120 -0.001 0.000 0.253 339 V C 2.105 177.977 176.094 -0.370 0.000 1.069 339 V CA 1.902 63.896 62.300 -0.511 0.000 1.082 339 V CB -0.809 30.936 31.823 -0.129 0.000 0.680 339 V HN 0.458 nan 8.190 nan 0.000 0.469 340 I N 1.969 122.337 120.570 -0.337 0.000 2.916 340 I HA -0.132 4.037 4.170 -0.001 0.000 0.267 340 I C 2.200 178.176 176.117 -0.235 0.000 1.263 340 I CA 1.660 62.784 61.300 -0.293 0.000 1.471 340 I CB 0.010 37.773 38.000 -0.395 0.000 1.089 340 I HN 0.651 nan 8.210 nan 0.000 0.468 341 T N -2.611 111.771 114.554 -0.286 0.000 3.069 341 T HA 0.161 4.511 4.350 -0.001 0.000 0.252 341 T C 0.267 174.994 174.700 0.045 0.000 1.053 341 T CA -0.330 61.693 62.100 -0.130 0.000 0.964 341 T CB -0.266 68.537 68.868 -0.109 0.000 1.005 341 T HN -0.056 nan 8.240 nan 0.000 0.532 342 F N 3.576 123.493 119.950 -0.055 0.000 2.404 342 F HA 0.397 4.924 4.527 -0.000 0.000 0.358 342 F C 1.941 177.700 175.800 -0.067 0.000 1.120 342 F CA -1.726 56.236 58.000 -0.063 0.000 1.144 342 F CB 1.131 40.083 39.000 -0.081 0.000 1.133 342 F HN 0.169 nan 8.300 nan 0.000 0.495 343 T N -1.683 112.953 114.554 0.136 0.000 2.881 343 T HA -0.187 4.162 4.350 -0.001 0.000 0.270 343 T C 1.008 175.721 174.700 0.022 0.000 1.068 343 T CA 1.245 63.376 62.100 0.051 0.000 1.131 343 T CB -0.320 68.564 68.868 0.026 0.000 0.871 343 T HN 0.493 nan 8.240 nan 0.000 0.479 344 N N 0.756 119.458 118.700 0.004 0.000 2.327 344 N HA 0.080 4.819 4.740 -0.001 0.000 0.231 344 N C -0.629 174.834 175.510 -0.077 0.000 1.130 344 N CA -0.340 52.678 53.050 -0.053 0.000 0.845 344 N CB 0.113 38.539 38.487 -0.102 0.000 1.073 344 N HN 0.251 nan 8.380 nan 0.000 0.496 345 T N 2.031 116.568 114.554 -0.028 0.000 3.410 345 T HA 0.251 4.600 4.350 -0.001 0.000 0.328 345 T C -1.946 172.674 174.700 -0.133 0.000 1.567 345 T CA -0.894 61.144 62.100 -0.104 0.000 1.626 345 T CB 1.860 70.757 68.868 0.050 0.000 0.939 345 T HN 0.083 nan 8.240 nan 0.000 0.656 346 P HA -0.008 nan 4.420 nan 0.000 0.225 346 P C 0.025 177.420 177.300 0.159 0.000 1.148 346 P CA 0.779 63.898 63.100 0.032 0.000 0.779 346 P CB -0.146 31.653 31.700 0.164 0.000 0.780 347 F N -3.575 116.427 119.950 0.086 0.000 2.713 347 F HA 0.720 5.247 4.527 -0.001 0.000 0.311 347 F C -0.828 175.010 175.800 0.063 0.000 1.141 347 F CA -1.294 56.751 58.000 0.074 0.000 0.939 347 F CB 0.524 39.703 39.000 0.298 0.000 1.325 347 F HN -0.446 nan 8.300 nan 0.000 0.453 348 S N -0.477 115.316 115.700 0.155 0.000 2.704 348 S HA 0.510 4.980 4.470 -0.001 0.000 0.296 348 S C -1.596 173.151 174.600 0.245 0.000 1.138 348 S CA -0.929 57.326 58.200 0.092 0.000 0.875 348 S CB 2.165 65.232 63.200 -0.222 0.000 1.151 348 S HN 0.830 nan 8.310 nan 0.000 0.500 349 E N 0.334 120.628 120.200 0.158 0.000 2.204 349 E HA 0.501 4.851 4.350 -0.001 0.000 0.276 349 E C -1.820 174.830 176.600 0.083 0.000 0.974 349 E CA -0.502 55.728 56.400 -0.284 0.000 0.815 349 E CB 0.888 30.405 29.700 -0.306 0.000 1.119 349 E HN 0.445 nan 8.360 nan 0.000 0.393 350 F N 5.874 125.659 119.950 -0.274 0.000 2.500 350 F HA 0.313 4.840 4.527 -0.000 0.000 0.349 350 F C -1.617 174.002 175.800 -0.301 0.000 1.127 350 F CA -1.095 56.745 58.000 -0.266 0.000 0.998 350 F CB 1.028 39.843 39.000 -0.308 0.000 1.237 350 F HN 0.404 nan 8.300 nan 0.000 0.439 351 L N 7.352 128.139 121.223 -0.726 0.000 2.283 351 L HA 0.370 4.710 4.340 -0.001 0.000 0.287 351 L C -0.293 176.279 176.870 -0.498 0.000 1.073 351 L CA -0.312 54.244 54.840 -0.473 0.000 0.822 351 L CB 0.382 42.195 42.059 -0.411 0.000 1.186 351 L HN 0.507 nan 8.230 nan 0.000 0.436 352 M N 4.603 124.064 119.600 -0.232 0.000 2.408 352 M HA -0.004 4.476 4.480 -0.001 0.000 0.363 352 M C 1.250 177.752 176.300 0.336 0.000 1.636 352 M CA 0.557 55.844 55.300 -0.022 0.000 1.029 352 M CB 0.014 32.555 32.600 -0.098 0.000 2.068 352 M HN 0.784 nan 8.290 nan 0.000 0.466 353 T N -1.226 113.444 114.554 0.193 0.000 3.044 353 T HA 0.046 4.396 4.350 -0.001 0.000 0.250 353 T C 0.963 175.907 174.700 0.407 0.000 1.081 353 T CA -0.111 62.182 62.100 0.321 0.000 1.040 353 T CB 0.129 69.094 68.868 0.162 0.000 0.962 353 T HN 0.587 nan 8.240 nan 0.000 0.506 354 S N 2.728 118.586 115.700 0.263 0.000 2.533 354 S HA 0.184 4.654 4.470 -0.001 0.000 0.282 354 S C -1.493 173.105 174.600 -0.003 0.000 1.304 354 S CA -1.211 57.071 58.200 0.136 0.000 1.063 354 S CB 0.920 64.186 63.200 0.110 0.000 0.881 354 S HN 0.022 nan 8.310 nan 0.000 0.493 355 P HA -0.123 nan 4.420 nan 0.000 0.216 355 P C 0.470 177.689 177.300 -0.135 0.000 1.153 355 P CA 1.351 64.111 63.100 -0.566 0.000 0.858 355 P CB 0.026 31.577 31.700 -0.248 0.000 0.789 356 D N -2.912 117.472 120.400 -0.026 0.000 2.462 356 D HA 0.043 4.683 4.640 -0.001 0.000 0.221 356 D C -0.197 176.092 176.300 -0.020 0.000 1.173 356 D CA -0.631 53.379 54.000 0.017 0.000 0.831 356 D CB -1.311 39.493 40.800 0.007 0.000 1.001 356 D HN 0.053 nan 8.370 nan 0.000 0.499 357 C N 1.013 120.289 119.300 -0.039 0.000 4.268 357 C HA -0.153 4.306 4.460 -0.001 0.000 0.299 357 C C 1.876 176.843 174.990 -0.038 0.000 1.429 357 C CA 0.978 59.933 59.018 -0.105 0.000 2.018 357 C CB -3.300 24.265 27.740 -0.292 0.000 1.277 357 C HN 0.627 nan 8.230 nan 0.000 0.767 358 S N -1.638 114.063 115.700 0.002 0.000 2.512 358 S HA 0.283 4.752 4.470 -0.001 0.000 0.216 358 S C 0.480 175.102 174.600 0.037 0.000 1.006 358 S CA 0.780 58.988 58.200 0.013 0.000 0.915 358 S CB 0.389 63.593 63.200 0.006 0.000 0.824 358 S HN 1.047 nan 8.310 nan 0.000 0.497 359 T N -0.788 113.802 114.554 0.060 0.000 2.888 359 T HA 0.667 5.016 4.350 -0.001 0.000 0.288 359 T C -0.309 174.469 174.700 0.130 0.000 1.063 359 T CA -1.001 61.144 62.100 0.074 0.000 1.010 359 T CB 1.039 69.944 68.868 0.061 0.000 1.214 359 T HN 0.113 nan 8.240 nan 0.000 0.533 360 L N 1.020 122.312 121.223 0.115 0.000 2.990 360 L HA 0.386 4.726 4.340 -0.001 0.000 0.231 360 L C 1.161 178.157 176.870 0.210 0.000 1.341 360 L CA -0.681 54.255 54.840 0.160 0.000 1.208 360 L CB -0.325 41.738 42.059 0.007 0.000 1.571 360 L HN 0.586 nan 8.230 nan 0.000 0.453 361 R N 1.868 122.498 120.500 0.217 0.000 2.538 361 R HA 0.088 4.427 4.340 -0.001 0.000 0.282 361 R C -2.157 174.292 176.300 0.248 0.000 1.009 361 R CA -1.174 55.038 56.100 0.186 0.000 1.063 361 R CB 0.460 30.856 30.300 0.160 0.000 0.945 361 R HN 0.013 nan 8.270 nan 0.000 0.414 362 P HA -0.089 nan 4.420 nan 0.000 0.266 362 P C -0.248 177.117 177.300 0.109 0.000 1.193 362 P CA 0.025 63.245 63.100 0.199 0.000 0.770 362 P CB 0.650 32.439 31.700 0.149 0.000 0.836 363 Q N 1.896 121.704 119.800 0.013 0.000 2.112 363 Q HA -0.149 4.191 4.340 -0.001 0.000 0.206 363 Q C 0.546 176.407 176.000 -0.231 0.000 0.987 363 Q CA 2.096 57.728 55.803 -0.284 0.000 0.858 363 Q CB -0.421 28.033 28.738 -0.473 0.000 0.905 363 Q HN 0.422 nan 8.270 nan 0.000 0.420 364 F N 0.295 120.269 119.950 0.041 0.000 2.772 364 F HA 0.273 4.799 4.527 -0.001 0.000 0.302 364 F C -0.348 175.473 175.800 0.036 0.000 1.136 364 F CA -1.363 56.645 58.000 0.014 0.000 1.322 364 F CB -0.285 38.733 39.000 0.030 0.000 0.967 364 F HN -0.023 nan 8.300 nan 0.000 0.513 365 D N 2.804 123.324 120.400 0.200 0.000 2.533 365 D HA -0.027 4.612 4.640 -0.001 0.000 0.236 365 D C -1.801 174.572 176.300 0.122 0.000 1.137 365 D CA -0.488 53.599 54.000 0.145 0.000 0.867 365 D CB 0.989 41.863 40.800 0.123 0.000 1.170 365 D HN 0.051 nan 8.370 nan 0.000 0.474 366 P HA 0.138 nan 4.420 nan 0.000 0.289 366 P C 0.815 178.146 177.300 0.053 0.000 1.599 366 P CA -0.271 62.870 63.100 0.068 0.000 1.239 366 P CB 0.222 31.942 31.700 0.034 0.000 1.581 367 I N -0.158 120.454 120.570 0.070 0.000 2.756 367 I HA -0.024 4.145 4.170 -0.001 0.000 0.262 367 I C 0.235 176.403 176.117 0.085 0.000 1.225 367 I CA 0.912 62.238 61.300 0.043 0.000 1.472 367 I CB -0.224 37.797 38.000 0.034 0.000 1.094 367 I HN -0.129 nan 8.210 nan 0.000 0.454 368 L N 0.926 122.239 121.223 0.151 0.000 2.287 368 L HA 0.397 4.737 4.340 -0.001 0.000 0.287 368 L C -0.532 176.423 176.870 0.143 0.000 1.022 368 L CA -0.276 54.685 54.840 0.202 0.000 0.814 368 L CB 1.338 43.556 42.059 0.264 0.000 1.217 368 L HN -0.091 nan 8.230 nan 0.000 0.420 369 L N 3.773 125.072 121.223 0.126 0.000 2.350 369 L HA 0.304 4.644 4.340 -0.001 0.000 0.275 369 L C 0.700 177.636 176.870 0.109 0.000 1.099 369 L CA -0.369 54.524 54.840 0.088 0.000 0.808 369 L CB 0.495 42.585 42.059 0.051 0.000 1.149 369 L HN 0.661 nan 8.230 nan 0.000 0.442 370 D N 1.446 121.898 120.400 0.086 0.000 2.870 370 D HA -0.210 4.430 4.640 -0.001 0.000 0.228 370 D C 0.405 176.767 176.300 0.103 0.000 1.147 370 D CA 0.823 54.875 54.000 0.085 0.000 0.757 370 D CB -0.324 40.529 40.800 0.087 0.000 1.091 370 D HN 0.698 nan 8.370 nan 0.000 0.429 371 E N 1.018 121.285 120.200 0.112 0.000 2.299 371 E HA 0.171 4.521 4.350 -0.001 0.000 0.272 371 E C -1.932 174.732 176.600 0.107 0.000 1.043 371 E CA -1.178 55.297 56.400 0.125 0.000 0.895 371 E CB 0.716 30.504 29.700 0.146 0.000 1.011 371 E HN 0.182 nan 8.360 nan 0.000 0.432 372 P HA 0.045 nan 4.420 nan 0.000 0.274 372 P C -0.742 176.591 177.300 0.056 0.000 1.231 372 P CA -0.282 62.861 63.100 0.073 0.000 0.790 372 P CB 1.092 32.838 31.700 0.078 0.000 0.951 373 V N -1.555 118.337 119.914 -0.036 0.000 3.040 373 V HA 0.617 4.737 4.120 -0.001 0.000 0.312 373 V C -2.887 173.025 176.094 -0.303 0.000 1.115 373 V CA -3.086 59.122 62.300 -0.153 0.000 0.998 373 V CB 1.128 32.887 31.823 -0.107 0.000 1.042 373 V HN 0.275 nan 8.190 nan 0.000 0.433 374 P HA 0.290 nan 4.420 nan 0.000 0.266 374 P C -0.833 176.238 177.300 -0.381 0.000 1.195 374 P CA 0.084 62.877 63.100 -0.511 0.000 0.768 374 P CB 0.731 31.968 31.700 -0.772 0.000 0.838 375 V N 3.899 123.650 119.914 -0.271 0.000 2.378 375 V HA 0.255 4.374 4.120 -0.001 0.000 0.288 375 V C 0.575 176.527 176.094 -0.235 0.000 1.016 375 V CA -0.369 61.801 62.300 -0.218 0.000 0.840 375 V CB 0.626 32.366 31.823 -0.138 0.000 0.994 375 V HN 0.763 nan 8.190 nan 0.000 0.431 376 N N 4.377 122.913 118.700 -0.274 0.000 2.740 376 N HA -0.200 4.540 4.740 -0.001 0.000 0.248 376 N C 0.987 176.287 175.510 -0.350 0.000 1.062 376 N CA 1.720 54.609 53.050 -0.268 0.000 0.704 376 N CB -1.007 37.380 38.487 -0.167 0.000 0.968 376 N HN 1.641 nan 8.380 nan 0.000 0.547 377 G N -1.307 107.126 108.800 -0.611 0.000 2.155 377 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.257 377 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.257 377 G C 0.177 174.969 174.900 -0.180 0.000 0.983 377 G CA 0.878 45.541 45.100 -0.729 0.000 0.676 377 G HN 0.777 nan 8.290 nan 0.000 0.528 378 R N -1.324 119.103 120.500 -0.122 0.000 2.836 378 R HA 0.798 5.138 4.340 -0.001 0.000 0.269 378 R C -0.731 175.589 176.300 0.034 0.000 1.010 378 R CA -0.984 55.148 56.100 0.054 0.000 0.930 378 R CB 1.642 31.928 30.300 -0.023 0.000 1.218 378 R HN 0.131 nan 8.270 nan 0.000 0.473 379 I N 1.541 122.163 120.570 0.087 0.000 2.476 379 I HA 0.197 4.367 4.170 -0.001 0.000 0.281 379 I C -0.394 175.694 176.117 -0.049 0.000 1.040 379 I CA -0.658 60.644 61.300 0.003 0.000 1.094 379 I CB 1.453 39.437 38.000 -0.026 0.000 1.219 379 I HN 0.509 nan 8.210 nan 0.000 0.450 380 H N 6.860 125.867 119.070 -0.104 0.000 2.790 380 H HA 0.070 4.626 4.556 -0.000 0.000 0.358 380 H C 0.839 176.074 175.328 -0.155 0.000 1.103 380 H CA 0.566 56.544 56.048 -0.116 0.000 1.426 380 H CB 1.507 31.218 29.762 -0.086 0.000 1.424 380 H HN 0.683 nan 8.280 nan 0.000 0.599 381 K N 1.457 121.493 120.400 -0.605 0.000 2.152 381 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 381 K C 1.804 178.318 176.600 -0.144 0.000 1.048 381 K CA 1.676 57.677 56.287 -0.476 0.000 0.933 381 K CB -0.118 32.023 32.500 -0.598 0.000 0.721 381 K HN 0.474 nan 8.250 nan 0.000 0.447 382 S N 1.048 116.859 115.700 0.186 0.000 2.419 382 S HA -0.099 4.371 4.470 -0.001 0.000 0.235 382 S C 2.024 176.701 174.600 0.129 0.000 1.019 382 S CA 1.087 59.417 58.200 0.217 0.000 0.982 382 S CB -0.654 62.695 63.200 0.248 0.000 0.789 382 S HN 0.170 nan 8.310 nan 0.000 0.490 383 V N 1.700 121.672 119.914 0.096 0.000 2.594 383 V HA -0.005 4.115 4.120 -0.001 0.000 0.253 383 V C 2.007 178.139 176.094 0.064 0.000 1.069 383 V CA 1.378 63.711 62.300 0.055 0.000 1.082 383 V CB -0.786 31.051 31.823 0.022 0.000 0.680 383 V HN 0.553 nan 8.190 nan 0.000 0.469 384 L N -0.848 120.395 121.223 0.033 0.000 2.628 384 L HA 0.198 4.537 4.340 -0.001 0.000 0.229 384 L C 0.333 177.377 176.870 0.289 0.000 1.137 384 L CA 0.036 54.926 54.840 0.084 0.000 0.909 384 L CB -0.177 41.724 42.059 -0.264 0.000 1.137 384 L HN 0.192 nan 8.230 nan 0.000 0.470 385 D N 2.768 123.310 120.400 0.237 0.000 2.671 385 D HA 0.161 4.801 4.640 -0.001 0.000 0.228 385 D C 0.117 176.500 176.300 0.138 0.000 1.102 385 D CA 0.595 54.722 54.000 0.211 0.000 1.044 385 D CB 0.160 41.056 40.800 0.159 0.000 1.113 385 D HN 0.277 nan 8.370 nan 0.000 0.480 386 K N 0.650 121.146 120.400 0.161 0.000 2.508 386 K HA 0.402 4.722 4.320 -0.001 0.000 0.260 386 K C -2.790 173.853 176.600 0.071 0.000 0.949 386 K CA -2.021 54.331 56.287 0.108 0.000 0.834 386 K CB 2.549 35.125 32.500 0.128 0.000 1.365 386 K HN -0.167 nan 8.250 nan 0.000 0.437 387 P HA -0.074 nan 4.420 nan 0.000 0.265 387 P C 0.545 177.804 177.300 -0.070 0.000 1.187 387 P CA 1.024 64.106 63.100 -0.031 0.000 0.766 387 P CB 0.521 32.216 31.700 -0.009 0.000 0.820 388 G N 2.414 111.112 108.800 -0.170 0.000 2.591 388 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.298 388 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.298 388 G C 0.389 174.929 174.900 -0.600 0.000 1.195 388 G CA 0.194 45.108 45.100 -0.311 0.000 0.989 388 G HN 0.435 nan 8.290 nan 0.000 0.551 389 F N 3.079 122.872 119.950 -0.263 0.000 2.693 389 F HA 0.442 4.968 4.527 -0.001 0.000 0.303 389 F C 2.149 177.860 175.800 -0.148 0.000 1.097 389 F CA 1.051 58.779 58.000 -0.454 0.000 1.330 389 F CB 0.397 39.212 39.000 -0.307 0.000 1.067 389 F HN 1.519 nan 8.300 nan 0.000 0.565 390 G N 0.917 109.762 108.800 0.075 0.000 2.166 390 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 390 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 390 G C 0.123 175.122 174.900 0.165 0.000 0.986 390 G CA 0.459 45.650 45.100 0.152 0.000 0.683 390 G HN 0.503 nan 8.290 nan 0.000 0.527 391 V N -4.443 115.579 119.914 0.181 0.000 3.126 391 V HA 0.965 5.085 4.120 -0.001 0.000 0.314 391 V C -0.267 176.066 176.094 0.399 0.000 1.138 391 V CA -1.449 60.995 62.300 0.239 0.000 1.034 391 V CB 2.097 34.057 31.823 0.228 0.000 1.075 391 V HN 0.246 nan 8.190 nan 0.000 0.442 392 E N 0.631 121.051 120.200 0.367 0.000 2.312 392 E HA 0.547 4.896 4.350 -0.001 0.000 0.267 392 E C -1.573 175.049 176.600 0.036 0.000 0.894 392 E CA -1.056 55.510 56.400 0.276 0.000 0.773 392 E CB 2.702 32.464 29.700 0.104 0.000 1.241 392 E HN 0.698 nan 8.360 nan 0.000 0.432 393 L N 2.872 123.746 121.223 -0.581 0.000 2.410 393 L HA 0.135 4.474 4.340 -0.001 0.000 0.273 393 L C -0.164 176.500 176.870 -0.343 0.000 1.144 393 L CA -0.056 54.337 54.840 -0.745 0.000 0.863 393 L CB 0.142 41.483 42.059 -1.197 0.000 1.140 393 L HN 0.385 nan 8.230 nan 0.000 0.463 394 N N 4.276 122.850 118.700 -0.209 0.000 2.421 394 N HA 0.050 4.790 4.740 -0.001 0.000 0.260 394 N C 0.559 175.944 175.510 -0.208 0.000 1.173 394 N CA -0.025 52.933 53.050 -0.153 0.000 0.960 394 N CB 0.321 38.758 38.487 -0.084 0.000 1.273 394 N HN 0.469 nan 8.380 nan 0.000 0.497 395 R N 1.730 122.096 120.500 -0.223 0.000 2.316 395 R HA -0.021 4.318 4.340 -0.001 0.000 0.202 395 R C 0.149 176.330 176.300 -0.197 0.000 1.029 395 R CA 0.326 56.279 56.100 -0.245 0.000 1.018 395 R CB 0.060 30.223 30.300 -0.229 0.000 0.888 395 R HN 0.549 nan 8.270 nan 0.000 0.471 396 D N 0.415 120.713 120.400 -0.170 0.000 2.312 396 D HA -0.049 4.591 4.640 -0.001 0.000 0.211 396 D C 0.347 176.469 176.300 -0.297 0.000 0.964 396 D CA 0.439 54.335 54.000 -0.173 0.000 0.877 396 D CB 0.010 40.734 40.800 -0.127 0.000 0.924 396 D HN 0.087 nan 8.370 nan 0.000 0.515 397 C N 1.680 120.809 119.300 -0.285 0.000 2.605 397 C HA 0.091 4.550 4.460 -0.001 0.000 0.404 397 C C 0.958 175.735 174.990 -0.356 0.000 1.284 397 C CA -0.765 58.040 59.018 -0.356 0.000 2.199 397 C CB -0.033 27.585 27.740 -0.203 0.000 2.647 397 C HN 0.340 nan 8.230 nan 0.000 0.604 398 H N 2.835 121.856 119.070 -0.082 0.000 3.195 398 H HA 0.165 4.720 4.556 -0.001 0.000 0.241 398 H C -0.114 175.135 175.328 -0.132 0.000 1.823 398 H CA -0.201 55.790 56.048 -0.094 0.000 1.466 398 H CB -0.535 29.185 29.762 -0.069 0.000 1.819 398 H HN 0.358 nan 8.280 nan 0.000 0.575 399 L N 2.063 123.230 121.223 -0.094 0.000 2.453 399 L HA 0.052 4.392 4.340 -0.001 0.000 0.272 399 L C 0.784 177.633 176.870 -0.035 0.000 1.182 399 L CA 0.711 55.478 54.840 -0.122 0.000 0.858 399 L CB 0.350 42.225 42.059 -0.306 0.000 1.120 399 L HN 0.244 nan 8.230 nan 0.000 0.474 400 K N 3.415 123.730 120.400 -0.141 0.000 2.270 400 K HA 0.529 4.849 4.320 -0.001 0.000 0.255 400 K C -0.538 176.067 176.600 0.008 0.000 0.936 400 K CA -0.838 55.342 56.287 -0.178 0.000 0.809 400 K CB 2.154 34.279 32.500 -0.625 0.000 1.131 400 K HN 0.359 nan 8.250 nan 0.000 0.427 401 R N 4.227 124.763 120.500 0.060 0.000 2.287 401 R HA 0.199 4.539 4.340 -0.001 0.000 0.316 401 R C -1.743 174.530 176.300 -0.045 0.000 1.050 401 R CA -1.594 54.440 56.100 -0.110 0.000 0.983 401 R CB 0.685 30.782 30.300 -0.338 0.000 1.140 401 R HN 0.433 nan 8.270 nan 0.000 0.528 402 P HA -0.047 nan 4.420 nan 0.000 0.233 402 P C -0.806 176.145 177.300 -0.582 0.000 1.167 402 P CA 0.851 63.814 63.100 -0.229 0.000 0.770 402 P CB 0.304 31.892 31.700 -0.188 0.000 0.837 403 Y N -1.494 118.818 120.300 0.020 0.000 2.609 403 Y HA 0.548 5.098 4.550 -0.000 0.000 0.342 403 Y C 0.464 176.341 175.900 -0.038 0.000 1.058 403 Y CA -0.789 57.303 58.100 -0.012 0.000 1.055 403 Y CB 1.762 40.202 38.460 -0.034 0.000 1.292 403 Y HN -0.331 nan 8.280 nan 0.000 0.476 404 S N 0.500 116.299 115.700 0.165 0.000 2.618 404 S HA 0.655 5.125 4.470 -0.001 0.000 0.277 404 S C -1.562 173.118 174.600 0.134 0.000 1.138 404 S CA -0.849 57.397 58.200 0.077 0.000 0.844 404 S CB 2.095 65.293 63.200 -0.004 0.000 1.127 404 S HN 0.836 nan 8.310 nan 0.000 0.474 405 H N 0.000 119.039 119.070 -0.051 0.000 2.539 405 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 405 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 405 H CB 0.000 29.718 29.762 -0.072 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496