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_E DATA FIRST_RESID 1 DATA SEQUENCE MENIMTLPKI KHVRAWFIGG ATAEKGAGGG DYHDQGGNHW IDDHIATPMS DATA SEQUENCE KYRDYEQSRQ SFGINVLGTL IVEVEAENRQ TGFAVSTAGE MGCFIVEKHL DATA SEQUENCE NRFIEGKCVS DIKLIHDQML GATMYYSGSG GLVMNTISCV DLALWDLFGK DATA SEQUENCE VVGLPVYKLL GGAVRDEIQF YATGARPDLA KEMGFIGGKM PTHWGPHDGD DATA SEQUENCE AGIRKDAAMV ADMREKCGPD FWLMLDCWMS QDVNYATKLA HACAPFNLKW DATA SEQUENCE IEECLPPQQY EGYRELKRNA PAGMMVTSGE HHGTLQSFRT LAETGIDIMQ DATA SEQUENCE PDVGWCGGLT TLVEIAALAK SRGQLVVPHG SSVYSHHAVI TFTNTPFSEF DATA SEQUENCE LMTSPDCSTL RPQFDPILLD EPVPVNGRIH KSVLDKPGFG VELNRDCHLK DATA SEQUENCE RPYSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 E N 1.529 121.732 120.200 0.005 0.000 2.366 2 E HA 0.232 4.587 4.350 0.009 0.000 0.266 2 E C -0.699 175.904 176.600 0.006 0.000 1.051 2 E CA -0.598 55.805 56.400 0.005 0.000 0.884 2 E CB 0.538 30.241 29.700 0.004 0.000 1.006 2 E HN 0.330 nan 8.360 nan 0.000 0.417 3 N N 2.190 120.894 118.700 0.006 0.000 2.441 3 N HA 0.052 4.798 4.740 0.009 0.000 0.251 3 N C 0.232 175.748 175.510 0.009 0.000 1.242 3 N CA 0.036 53.090 53.050 0.008 0.000 0.898 3 N CB 0.421 38.912 38.487 0.007 0.000 1.100 3 N HN 0.422 nan 8.380 nan 0.000 0.443 4 I N -1.513 119.065 120.570 0.012 0.000 2.882 4 I HA 0.161 4.336 4.170 0.009 0.000 0.286 4 I C 0.986 177.112 176.117 0.016 0.000 1.139 4 I CA -0.682 60.627 61.300 0.015 0.000 1.379 4 I CB 0.531 38.544 38.000 0.022 0.000 1.410 4 I HN 0.375 nan 8.210 nan 0.000 0.594 5 M N 4.506 124.116 119.600 0.016 0.000 2.250 5 M HA 0.097 4.583 4.480 0.009 0.000 0.337 5 M C 0.143 176.457 176.300 0.024 0.000 1.161 5 M CA 0.175 55.484 55.300 0.015 0.000 1.088 5 M CB 0.451 33.056 32.600 0.009 0.000 1.639 5 M HN 0.919 nan 8.290 nan 0.000 0.447 6 T N 4.226 118.792 114.554 0.020 0.000 2.869 6 T HA 0.564 4.919 4.350 0.009 0.000 0.295 6 T C -0.353 174.367 174.700 0.034 0.000 0.987 6 T CA -0.849 61.266 62.100 0.024 0.000 1.109 6 T CB 0.772 69.651 68.868 0.017 0.000 0.932 6 T HN 0.674 nan 8.240 nan 0.000 0.518 7 L N 4.231 125.479 121.223 0.042 0.000 2.365 7 L HA 0.555 4.900 4.340 0.009 0.000 0.273 7 L C -1.856 175.038 176.870 0.040 0.000 1.000 7 L CA -2.294 52.582 54.840 0.059 0.000 0.819 7 L CB 2.252 44.366 42.059 0.092 0.000 1.284 7 L HN 0.608 nan 8.230 nan 0.000 0.418 8 P HA 0.311 nan 4.420 nan 0.000 0.278 8 P C -1.239 176.070 177.300 0.016 0.000 1.258 8 P CA -0.682 62.432 63.100 0.025 0.000 0.811 8 P CB 1.246 32.963 31.700 0.029 0.000 1.063 9 K N 0.732 121.132 120.400 -0.001 0.000 2.090 9 K HA 0.450 4.775 4.320 0.009 0.000 0.249 9 K C 0.391 176.979 176.600 -0.019 0.000 0.995 9 K CA -0.915 55.363 56.287 -0.014 0.000 0.914 9 K CB 0.759 33.246 32.500 -0.023 0.000 1.057 9 K HN 0.463 nan 8.250 nan 0.000 0.462 10 I N 2.104 122.660 120.570 -0.024 0.000 2.416 10 I HA 0.016 4.191 4.170 0.009 0.000 0.288 10 I C 1.646 177.722 176.117 -0.067 0.000 1.051 10 I CA 0.234 61.521 61.300 -0.022 0.000 1.375 10 I CB 0.817 38.813 38.000 -0.006 0.000 1.407 10 I HN 0.579 nan 8.210 nan 0.000 0.516 11 K N 5.061 125.388 120.400 -0.123 0.000 2.214 11 K HA 0.147 4.473 4.320 0.009 0.000 0.201 11 K C 0.143 176.461 176.600 -0.471 0.000 1.049 11 K CA 0.547 56.630 56.287 -0.340 0.000 0.978 11 K CB 0.487 32.712 32.500 -0.460 0.000 0.842 11 K HN 0.564 nan 8.250 nan 0.000 0.474 12 H N -0.980 118.121 119.070 0.052 0.000 2.980 12 H HA 0.365 4.926 4.556 0.009 0.000 0.367 12 H C -1.597 173.777 175.328 0.077 0.000 1.206 12 H CA -0.836 55.248 56.048 0.060 0.000 1.126 12 H CB 1.851 31.628 29.762 0.025 0.000 1.838 12 H HN -0.078 nan 8.280 nan 0.000 0.552 13 V N 2.228 122.287 119.914 0.242 0.000 2.638 13 V HA 0.565 4.691 4.120 0.009 0.000 0.306 13 V C -1.006 175.150 176.094 0.103 0.000 1.052 13 V CA -0.507 61.882 62.300 0.149 0.000 0.885 13 V CB 1.928 33.813 31.823 0.103 0.000 0.999 13 V HN 0.706 nan 8.190 nan 0.000 0.424 14 R N 4.231 124.705 120.500 -0.044 0.000 2.744 14 R HA 0.885 5.231 4.340 0.009 0.000 0.279 14 R C -1.113 174.922 176.300 -0.442 0.000 0.977 14 R CA -0.558 55.341 56.100 -0.335 0.000 0.906 14 R CB 2.353 32.248 30.300 -0.676 0.000 1.197 14 R HN 0.845 nan 8.270 nan 0.000 0.463 15 A N 2.217 124.731 122.820 -0.510 0.000 2.356 15 A HA 0.734 5.060 4.320 0.009 0.000 0.310 15 A C -1.456 175.927 177.584 -0.335 0.000 1.075 15 A CA -0.618 51.266 52.037 -0.255 0.000 0.746 15 A CB 1.223 20.216 19.000 -0.012 0.000 1.221 15 A HN 0.575 nan 8.150 nan 0.000 0.443 16 W N 0.857 122.260 121.300 0.172 0.000 2.992 16 W HA 0.689 5.354 4.660 0.009 0.000 0.342 16 W C -0.947 175.721 176.519 0.248 0.000 1.176 16 W CA -0.597 56.838 57.345 0.151 0.000 1.118 16 W CB 1.991 31.479 29.460 0.045 0.000 1.457 16 W HN 0.788 nan 8.180 nan 0.000 0.573 17 F N 0.885 121.025 119.950 0.317 0.000 2.645 17 F HA 0.839 5.371 4.527 0.009 0.000 0.310 17 F C -1.669 174.225 175.800 0.156 0.000 1.102 17 F CA -1.497 56.623 58.000 0.199 0.000 0.952 17 F CB 1.641 40.735 39.000 0.156 0.000 1.326 17 F HN 0.202 nan 8.300 nan 0.000 0.456 18 I N 1.902 122.643 120.570 0.286 0.000 2.722 18 I HA 0.748 4.924 4.170 0.009 0.000 0.295 18 I C -0.022 176.257 176.117 0.271 0.000 1.161 18 I CA -0.043 61.335 61.300 0.131 0.000 1.032 18 I CB 1.738 39.778 38.000 0.067 0.000 1.244 18 I HN 1.481 nan 8.210 nan 0.000 0.421 19 G N 3.898 112.830 108.800 0.221 0.000 2.698 19 G HA2 0.339 4.304 3.960 0.009 0.000 0.233 19 G HA3 0.339 4.304 3.960 0.009 0.000 0.233 19 G C 0.260 175.316 174.900 0.260 0.000 1.352 19 G CA -0.152 45.070 45.100 0.202 0.000 0.879 19 G HN 2.533 nan 8.290 nan 0.000 0.567 20 G N -2.594 106.301 108.800 0.158 0.000 2.781 20 G HA2 0.405 4.371 3.960 0.009 0.000 0.683 20 G HA3 0.405 4.371 3.960 0.009 0.000 0.683 20 G C 1.281 176.237 174.900 0.093 0.000 1.390 20 G CA 1.053 46.217 45.100 0.106 0.000 0.850 20 G HN 2.506 nan 8.290 nan 0.000 0.557 21 A N -0.554 122.291 122.820 0.041 0.000 2.084 21 A HA 0.124 4.450 4.320 0.009 0.000 0.221 21 A C 2.349 179.966 177.584 0.056 0.000 1.161 21 A CA 3.184 55.242 52.037 0.034 0.000 0.653 21 A CB -0.647 18.357 19.000 0.005 0.000 0.802 21 A HN 2.425 nan 8.150 nan 0.000 0.457 22 T N -4.516 110.087 114.554 0.082 0.000 3.176 22 T HA 0.704 5.059 4.350 0.009 0.000 0.263 22 T C 0.290 175.157 174.700 0.278 0.000 1.021 22 T CA 0.473 62.658 62.100 0.141 0.000 0.905 22 T CB 0.075 69.000 68.868 0.096 0.000 1.057 22 T HN 0.814 nan 8.240 nan 0.000 0.558 23 A N 0.723 123.698 122.820 0.257 0.000 3.065 23 A HA 0.705 5.030 4.320 0.009 0.000 0.293 23 A C -1.103 176.559 177.584 0.130 0.000 1.213 23 A CA -0.881 51.289 52.037 0.221 0.000 0.667 23 A CB 0.567 19.761 19.000 0.323 0.000 1.412 23 A HN 0.307 nan 8.150 nan 0.000 0.601 24 E N 1.268 121.531 120.200 0.105 0.000 2.257 24 E HA 0.159 4.515 4.350 0.009 0.000 0.278 24 E C -0.483 176.167 176.600 0.082 0.000 1.049 24 E CA -0.423 56.025 56.400 0.081 0.000 0.876 24 E CB 0.525 30.272 29.700 0.078 0.000 1.035 24 E HN 0.398 nan 8.360 nan 0.000 0.419 25 K N 3.235 123.673 120.400 0.064 0.000 2.368 25 K HA 0.110 4.436 4.320 0.009 0.000 0.282 25 K C 0.273 176.902 176.600 0.049 0.000 1.035 25 K CA 0.947 57.265 56.287 0.052 0.000 0.973 25 K CB 0.631 33.153 32.500 0.036 0.000 0.957 25 K HN 0.822 nan 8.250 nan 0.000 0.474 26 G N 2.833 111.661 108.800 0.046 0.000 2.130 26 G HA2 -0.268 3.698 3.960 0.009 0.000 0.216 26 G HA3 -0.268 3.698 3.960 0.009 0.000 0.216 26 G C 0.670 175.605 174.900 0.058 0.000 0.999 26 G CA 0.357 45.483 45.100 0.044 0.000 0.686 26 G HN 0.737 nan 8.290 nan 0.000 0.515 27 A N -0.371 122.490 122.820 0.068 0.000 2.168 27 A HA 0.501 4.827 4.320 0.009 0.000 0.215 27 A C 2.847 180.474 177.584 0.072 0.000 1.152 27 A CA 1.970 54.050 52.037 0.072 0.000 0.716 27 A CB -0.582 18.469 19.000 0.085 0.000 0.794 27 A HN 2.630 nan 8.150 nan 0.000 0.465 28 G N -1.106 107.736 108.800 0.070 0.000 2.591 28 G HA2 0.082 4.047 3.960 0.009 0.000 0.298 28 G HA3 0.082 4.047 3.960 0.009 0.000 0.298 28 G C 1.540 176.494 174.900 0.090 0.000 1.195 28 G CA 1.210 46.355 45.100 0.076 0.000 0.989 28 G HN 2.306 nan 8.290 nan 0.000 0.551 29 G N -1.431 107.439 108.800 0.117 0.000 2.561 29 G HA2 0.124 4.089 3.960 0.009 0.000 0.289 29 G HA3 0.124 4.089 3.960 0.009 0.000 0.289 29 G C 2.008 176.999 174.900 0.152 0.000 1.169 29 G CA 2.231 47.410 45.100 0.132 0.000 0.980 29 G HN 2.425 nan 8.290 nan 0.000 0.550 30 G N 0.074 108.868 108.800 -0.010 0.000 2.422 30 G HA2 0.093 4.059 3.960 0.009 0.000 0.218 30 G HA3 0.093 4.059 3.960 0.009 0.000 0.218 30 G C 0.709 175.575 174.900 -0.056 0.000 1.146 30 G CA 1.466 46.473 45.100 -0.154 0.000 0.769 30 G HN 0.836 nan 8.290 nan 0.000 0.547 31 D N -0.336 120.088 120.400 0.040 0.000 2.374 31 D HA 0.184 4.829 4.640 0.009 0.000 0.240 31 D C 0.837 177.177 176.300 0.068 0.000 1.229 31 D CA -0.697 53.371 54.000 0.113 0.000 0.895 31 D CB 0.376 41.264 40.800 0.145 0.000 1.046 31 D HN 0.304 nan 8.370 nan 0.000 0.498 32 Y N 1.889 122.275 120.300 0.142 0.000 2.207 32 Y HA -0.190 4.366 4.550 0.009 0.000 0.287 32 Y C 1.804 177.544 175.900 -0.267 0.000 1.156 32 Y CA 1.319 59.363 58.100 -0.093 0.000 1.182 32 Y CB -0.374 37.962 38.460 -0.206 0.000 0.979 32 Y HN 0.622 nan 8.280 nan 0.000 0.521 33 H N -1.832 117.347 119.070 0.181 0.000 2.539 33 H HA 0.036 4.597 4.556 0.009 0.000 0.267 33 H C 0.295 175.572 175.328 -0.084 0.000 0.982 33 H CA 0.301 56.324 56.048 -0.041 0.000 1.146 33 H CB 0.082 29.814 29.762 -0.049 0.000 1.382 33 H HN 0.065 nan 8.280 nan 0.000 0.577 34 D N 1.668 122.104 120.400 0.060 0.000 2.713 34 D HA 0.017 4.662 4.640 0.009 0.000 0.229 34 D C -0.170 176.127 176.300 -0.005 0.000 1.136 34 D CA -0.148 53.872 54.000 0.034 0.000 1.010 34 D CB -0.100 40.742 40.800 0.069 0.000 1.084 34 D HN 0.210 nan 8.370 nan 0.000 0.495 35 Q N -0.189 119.568 119.800 -0.071 0.000 2.427 35 Q HA 0.627 4.972 4.340 0.009 0.000 0.232 35 Q C 0.730 176.721 176.000 -0.015 0.000 1.018 35 Q CA -0.959 54.796 55.803 -0.079 0.000 0.965 35 Q CB 0.759 29.295 28.738 -0.337 0.000 1.232 35 Q HN 0.308 nan 8.270 nan 0.000 0.510 36 G N -0.994 107.838 108.800 0.054 0.000 2.641 36 G HA2 0.538 4.503 3.960 0.009 0.000 0.239 36 G HA3 0.538 4.503 3.960 0.009 0.000 0.239 36 G C -0.152 174.785 174.900 0.062 0.000 1.402 36 G CA -0.129 45.006 45.100 0.059 0.000 1.046 36 G HN 0.488 nan 8.290 nan 0.000 0.565 37 G N -1.685 107.150 108.800 0.060 0.000 2.580 37 G HA2 0.355 4.321 3.960 0.009 0.000 0.278 37 G HA3 0.355 4.321 3.960 0.009 0.000 0.278 37 G C 0.240 175.186 174.900 0.078 0.000 1.212 37 G CA -0.107 45.026 45.100 0.054 0.000 0.939 37 G HN 0.693 nan 8.290 nan 0.000 0.513 38 N N -0.139 118.601 118.700 0.066 0.000 2.716 38 N HA -0.173 4.572 4.740 0.009 0.000 0.250 38 N C -0.438 175.127 175.510 0.092 0.000 1.033 38 N CA 0.984 54.075 53.050 0.068 0.000 0.727 38 N CB -1.016 37.499 38.487 0.047 0.000 0.950 38 N HN 0.668 nan 8.380 nan 0.000 0.541 39 H N 0.278 119.354 119.070 0.011 0.000 2.466 39 H HA 0.093 4.654 4.556 0.009 0.000 0.338 39 H C 1.365 176.668 175.328 -0.042 0.000 1.091 39 H CA -0.619 55.426 56.048 -0.004 0.000 1.207 39 H CB 0.495 30.207 29.762 -0.083 0.000 1.466 39 H HN 0.356 nan 8.280 nan 0.000 0.493 40 W N 5.497 126.912 121.300 0.192 0.000 2.331 40 W HA -0.134 4.532 4.660 0.010 0.000 0.291 40 W C 0.751 177.411 176.519 0.236 0.000 1.214 40 W CA 0.468 57.923 57.345 0.183 0.000 1.228 40 W CB -0.777 28.751 29.460 0.113 0.000 1.135 40 W HN 0.542 nan 8.180 nan 0.000 0.537 41 I N 1.477 121.357 120.570 -1.149 0.000 3.334 41 I HA -0.164 4.011 4.170 0.009 0.000 0.282 41 I C 0.804 176.565 176.117 -0.594 0.000 1.313 41 I CA 1.654 62.111 61.300 -1.404 0.000 1.396 41 I CB -0.395 36.780 38.000 -1.376 0.000 1.054 41 I HN -0.143 nan 8.210 nan 0.000 0.495 42 D N -0.425 119.786 120.400 -0.315 0.000 2.582 42 D HA 0.020 4.666 4.640 0.009 0.000 0.246 42 D C -0.177 176.080 176.300 -0.072 0.000 1.334 42 D CA -0.181 53.695 54.000 -0.207 0.000 0.805 42 D CB 0.188 40.881 40.800 -0.177 0.000 1.087 42 D HN 0.055 nan 8.370 nan 0.000 0.499 43 D N -0.140 120.269 120.400 0.015 0.000 2.494 43 D HA 0.114 4.760 4.640 0.009 0.000 0.217 43 D C -0.304 176.119 176.300 0.205 0.000 1.153 43 D CA -0.149 53.916 54.000 0.109 0.000 0.954 43 D CB -0.532 40.358 40.800 0.150 0.000 1.034 43 D HN 0.229 nan 8.370 nan 0.000 0.518 44 H N 2.442 121.515 119.070 0.006 0.000 2.626 44 H HA -0.178 4.383 4.556 0.009 0.000 0.317 44 H C -0.484 174.883 175.328 0.066 0.000 1.140 44 H CA 0.053 56.089 56.048 -0.020 0.000 1.134 44 H CB -0.934 28.743 29.762 -0.142 0.000 1.486 44 H HN 0.330 nan 8.280 nan 0.000 0.417 45 I N 1.140 121.728 120.570 0.029 0.000 2.416 45 I HA 0.253 4.428 4.170 0.009 0.000 0.288 45 I C 1.393 177.469 176.117 -0.068 0.000 1.051 45 I CA 0.377 61.650 61.300 -0.046 0.000 1.375 45 I CB 0.494 38.408 38.000 -0.142 0.000 1.407 45 I HN 0.506 nan 8.210 nan 0.000 0.516 46 A N 5.975 128.776 122.820 -0.032 0.000 2.511 46 A HA 0.486 4.811 4.320 0.009 0.000 0.242 46 A C 0.605 178.287 177.584 0.164 0.000 1.069 46 A CA 0.182 52.247 52.037 0.046 0.000 0.763 46 A CB -0.000 19.049 19.000 0.082 0.000 1.001 46 A HN 0.905 nan 8.150 nan 0.000 0.498 47 T N -0.861 113.805 114.554 0.186 0.000 2.762 47 T HA 0.604 4.959 4.350 0.009 0.000 0.301 47 T C -2.747 172.022 174.700 0.116 0.000 1.299 47 T CA -1.100 61.178 62.100 0.295 0.000 1.005 47 T CB 1.269 70.386 68.868 0.415 0.000 1.377 47 T HN 0.124 nan 8.240 nan 0.000 0.504 48 P HA 0.120 nan 4.420 nan 0.000 0.230 48 P C 1.115 178.328 177.300 -0.145 0.000 1.158 48 P CA 0.657 63.700 63.100 -0.094 0.000 0.769 48 P CB 0.037 31.639 31.700 -0.164 0.000 0.807 49 M N -1.863 117.645 119.600 -0.153 0.000 2.461 49 M HA 0.076 4.561 4.480 0.009 0.000 0.255 49 M C 1.642 177.971 176.300 0.048 0.000 1.137 49 M CA 0.816 56.062 55.300 -0.090 0.000 1.086 49 M CB -1.079 31.295 32.600 -0.377 0.000 1.356 49 M HN -0.050 nan 8.290 nan 0.000 0.487 50 S N 1.305 117.023 115.700 0.030 0.000 2.537 50 S HA -0.149 4.326 4.470 0.009 0.000 0.240 50 S C 1.563 176.059 174.600 -0.172 0.000 0.981 50 S CA 0.900 59.119 58.200 0.031 0.000 0.948 50 S CB -0.778 62.455 63.200 0.056 0.000 0.759 50 S HN 0.645 nan 8.310 nan 0.000 0.531 51 K N -0.326 119.760 120.400 -0.522 0.000 2.439 51 K HA -0.004 4.321 4.320 0.009 0.000 0.197 51 K C -0.551 175.685 176.600 -0.606 0.000 1.041 51 K CA 0.315 55.940 56.287 -1.103 0.000 0.970 51 K CB -0.314 31.610 32.500 -0.962 0.000 0.773 51 K HN 0.401 nan 8.250 nan 0.000 0.479 52 Y N 1.614 121.838 120.300 -0.126 0.000 2.341 52 Y HA 0.223 4.778 4.550 0.009 0.000 0.340 52 Y C 1.330 177.224 175.900 -0.010 0.000 0.997 52 Y CA -1.410 56.684 58.100 -0.010 0.000 1.149 52 Y CB 1.517 40.069 38.460 0.152 0.000 1.171 52 Y HN -0.107 nan 8.280 nan 0.000 0.494 53 R N 1.392 121.968 120.500 0.127 0.000 2.134 53 R HA -0.213 4.133 4.340 0.009 0.000 0.248 53 R C 0.990 177.272 176.300 -0.031 0.000 1.143 53 R CA 2.379 58.512 56.100 0.056 0.000 0.957 53 R CB -0.299 30.027 30.300 0.044 0.000 0.867 53 R HN 0.735 nan 8.270 nan 0.000 0.441 54 D N -1.371 118.921 120.400 -0.179 0.000 2.310 54 D HA -0.136 4.509 4.640 0.009 0.000 0.212 54 D C 0.251 176.200 176.300 -0.585 0.000 0.965 54 D CA 1.067 54.789 54.000 -0.463 0.000 0.879 54 D CB 0.059 40.385 40.800 -0.791 0.000 0.921 54 D HN 0.409 nan 8.370 nan 0.000 0.510 55 Y N -0.258 120.109 120.300 0.111 0.000 2.716 55 Y HA 0.251 4.806 4.550 0.009 0.000 0.260 55 Y C 1.612 177.574 175.900 0.104 0.000 1.141 55 Y CA -0.667 57.519 58.100 0.143 0.000 1.168 55 Y CB 0.199 38.795 38.460 0.225 0.000 1.189 55 Y HN -0.116 nan 8.280 nan 0.000 0.549 56 E N 0.295 120.558 120.200 0.106 0.000 2.166 56 E HA -0.153 4.202 4.350 0.009 0.000 0.192 56 E C 1.839 178.318 176.600 -0.202 0.000 0.967 56 E CA 0.622 57.001 56.400 -0.034 0.000 0.840 56 E CB 0.446 30.148 29.700 0.005 0.000 0.795 56 E HN 0.333 nan 8.360 nan 0.000 0.470 57 Q N 0.598 120.374 119.800 -0.039 0.000 2.137 57 Q HA 0.064 4.409 4.340 0.009 0.000 0.198 57 Q C 0.089 176.083 176.000 -0.009 0.000 0.960 57 Q CA 0.587 56.402 55.803 0.020 0.000 0.847 57 Q CB 0.424 29.218 28.738 0.094 0.000 0.915 57 Q HN 0.052 nan 8.270 nan 0.000 0.448 58 S N -0.757 114.936 115.700 -0.011 0.000 2.557 58 S HA 0.445 4.921 4.470 0.009 0.000 0.291 58 S C 0.045 174.563 174.600 -0.137 0.000 1.116 58 S CA -0.751 57.410 58.200 -0.066 0.000 0.992 58 S CB 0.921 64.090 63.200 -0.051 0.000 1.028 58 S HN 0.355 nan 8.310 nan 0.000 0.484 59 R N 2.442 122.748 120.500 -0.324 0.000 2.153 59 R HA 0.010 4.355 4.340 0.009 0.000 0.218 59 R C 1.881 177.592 176.300 -0.982 0.000 1.072 59 R CA 0.983 56.607 56.100 -0.792 0.000 0.990 59 R CB -0.079 29.758 30.300 -0.770 0.000 0.889 59 R HN 0.715 nan 8.270 nan 0.000 0.452 60 Q N 0.243 119.746 119.800 -0.494 0.000 2.170 60 Q HA -0.135 4.211 4.340 0.009 0.000 0.203 60 Q C 2.177 178.031 176.000 -0.244 0.000 0.976 60 Q CA 1.864 57.461 55.803 -0.343 0.000 0.858 60 Q CB -0.002 28.625 28.738 -0.186 0.000 0.907 60 Q HN 0.342 nan 8.270 nan 0.000 0.433 61 S N 0.758 116.372 115.700 -0.143 0.000 2.399 61 S HA -0.158 4.317 4.470 0.009 0.000 0.231 61 S C 1.605 176.320 174.600 0.192 0.000 1.022 61 S CA 1.101 59.347 58.200 0.076 0.000 0.983 61 S CB -0.523 62.786 63.200 0.183 0.000 0.803 61 S HN 0.561 nan 8.310 nan 0.000 0.480 62 F N 0.879 120.859 119.950 0.049 0.000 2.797 62 F HA 0.620 5.152 4.527 0.009 0.000 0.302 62 F C 1.269 176.981 175.800 -0.147 0.000 1.130 62 F CA -0.731 57.137 58.000 -0.220 0.000 1.387 62 F CB -0.715 38.047 39.000 -0.396 0.000 1.107 62 F HN 0.326 nan 8.300 nan 0.000 0.577 63 G N 1.691 110.414 108.800 -0.128 0.000 2.167 63 G HA2 -0.277 3.689 3.960 0.009 0.000 0.194 63 G HA3 -0.277 3.689 3.960 0.009 0.000 0.194 63 G C 0.653 175.500 174.900 -0.087 0.000 1.027 63 G CA 0.152 45.215 45.100 -0.061 0.000 0.717 63 G HN 0.584 nan 8.290 nan 0.000 0.501 64 I N 0.409 120.758 120.570 -0.368 0.000 3.176 64 I HA -0.039 4.137 4.170 0.009 0.000 0.275 64 I C 1.650 177.719 176.117 -0.081 0.000 1.298 64 I CA 1.490 62.647 61.300 -0.238 0.000 1.445 64 I CB 0.048 37.687 38.000 -0.601 0.000 1.075 64 I HN 0.411 nan 8.210 nan 0.000 0.482 65 N N 0.076 118.728 118.700 -0.080 0.000 2.200 65 N HA -0.042 4.703 4.740 0.009 0.000 0.224 65 N C 1.225 176.743 175.510 0.015 0.000 1.179 65 N CA 0.651 53.698 53.050 -0.004 0.000 0.877 65 N CB -0.441 38.030 38.487 -0.027 0.000 1.072 65 N HN 0.281 nan 8.380 nan 0.000 0.519 66 V N -1.678 118.239 119.914 0.006 0.000 2.809 66 V HA 0.030 4.155 4.120 0.009 0.000 0.256 66 V C 1.906 178.003 176.094 0.005 0.000 1.080 66 V CA 0.798 63.101 62.300 0.006 0.000 1.102 66 V CB -0.704 31.117 31.823 -0.004 0.000 0.705 66 V HN 0.137 nan 8.190 nan 0.000 0.475 67 L N 0.929 122.162 121.223 0.017 0.000 2.068 67 L HA 0.450 4.796 4.340 0.009 0.000 0.204 67 L C 1.785 178.679 176.870 0.040 0.000 1.076 67 L CA 1.060 55.905 54.840 0.009 0.000 0.753 67 L CB -1.235 40.834 42.059 0.017 0.000 0.910 67 L HN 0.653 nan 8.230 nan 0.000 0.439 68 G N -0.000 108.851 108.800 0.085 0.000 2.642 68 G HA2 -0.245 3.721 3.960 0.009 0.000 0.231 68 G HA3 -0.245 3.721 3.960 0.009 0.000 0.231 68 G C -0.226 174.759 174.900 0.141 0.000 1.338 68 G CA -0.285 44.892 45.100 0.129 0.000 0.883 68 G HN 0.132 nan 8.290 nan 0.000 0.570 69 T N 0.792 115.452 114.554 0.177 0.000 2.795 69 T HA 0.542 4.897 4.350 0.009 0.000 0.282 69 T C 0.068 174.894 174.700 0.210 0.000 0.980 69 T CA 0.001 62.194 62.100 0.156 0.000 1.012 69 T CB 1.565 70.503 68.868 0.117 0.000 0.936 69 T HN 1.017 nan 8.240 nan 0.000 0.457 70 L N 4.682 126.005 121.223 0.166 0.000 2.307 70 L HA 0.714 5.059 4.340 0.009 0.000 0.282 70 L C -1.204 175.779 176.870 0.189 0.000 1.051 70 L CA -0.340 54.619 54.840 0.199 0.000 0.804 70 L CB 0.577 42.726 42.059 0.149 0.000 1.197 70 L HN 0.616 nan 8.230 nan 0.000 0.431 71 I N 5.408 126.140 120.570 0.270 0.000 2.447 71 I HA 0.451 4.626 4.170 0.009 0.000 0.287 71 I C -1.041 175.291 176.117 0.358 0.000 1.023 71 I CA -0.679 60.815 61.300 0.323 0.000 1.083 71 I CB 2.018 40.247 38.000 0.382 0.000 1.245 71 I HN 0.267 nan 8.210 nan 0.000 0.434 72 V N 5.591 125.690 119.914 0.309 0.000 2.495 72 V HA 0.450 4.576 4.120 0.009 0.000 0.298 72 V C -0.350 175.956 176.094 0.352 0.000 1.031 72 V CA -0.565 61.886 62.300 0.252 0.000 0.871 72 V CB 1.961 33.875 31.823 0.151 0.000 0.988 72 V HN 0.737 nan 8.190 nan 0.000 0.432 73 E N 3.450 123.848 120.200 0.329 0.000 2.224 73 E HA 0.650 5.006 4.350 0.009 0.000 0.265 73 E C -1.855 174.895 176.600 0.250 0.000 0.878 73 E CA -0.484 56.149 56.400 0.388 0.000 0.759 73 E CB 2.297 32.335 29.700 0.564 0.000 1.164 73 E HN 0.461 nan 8.360 nan 0.000 0.414 74 V N 3.927 123.983 119.914 0.237 0.000 2.435 74 V HA 0.358 4.483 4.120 0.009 0.000 0.290 74 V C -0.243 175.960 176.094 0.182 0.000 1.030 74 V CA -0.644 61.763 62.300 0.179 0.000 0.881 74 V CB 1.585 33.493 31.823 0.141 0.000 0.983 74 V HN 0.712 nan 8.190 nan 0.000 0.445 75 E N 2.891 123.191 120.200 0.166 0.000 2.176 75 E HA 0.698 5.054 4.350 0.009 0.000 0.267 75 E C -0.386 176.266 176.600 0.088 0.000 0.893 75 E CA -0.590 55.902 56.400 0.152 0.000 0.761 75 E CB 1.860 31.683 29.700 0.204 0.000 1.133 75 E HN 0.861 nan 8.360 nan 0.000 0.409 76 A N 3.583 126.448 122.820 0.076 0.000 2.287 76 A HA 0.164 4.489 4.320 0.009 0.000 0.273 76 A C 0.900 178.494 177.584 0.016 0.000 1.091 76 A CA -0.353 51.707 52.037 0.039 0.000 0.817 76 A CB 0.501 19.533 19.000 0.053 0.000 1.069 76 A HN 0.822 nan 8.150 nan 0.000 0.492 77 E N 0.897 121.092 120.200 -0.008 0.000 2.333 77 E HA -0.163 4.192 4.350 0.009 0.000 0.198 77 E C 0.732 177.338 176.600 0.011 0.000 1.007 77 E CA 1.242 57.632 56.400 -0.017 0.000 0.845 77 E CB -0.103 29.584 29.700 -0.022 0.000 0.766 77 E HN 0.756 nan 8.360 nan 0.000 0.507 78 N N -0.054 118.661 118.700 0.024 0.000 2.268 78 N HA -0.012 4.734 4.740 0.009 0.000 0.204 78 N C 0.178 175.713 175.510 0.042 0.000 1.124 78 N CA 0.024 53.092 53.050 0.030 0.000 0.838 78 N CB 0.151 38.656 38.487 0.030 0.000 0.994 78 N HN 0.014 nan 8.380 nan 0.000 0.489 79 R N -1.890 118.641 120.500 0.052 0.000 3.749 79 R HA -0.181 4.164 4.340 0.009 0.000 0.476 79 R C -0.381 175.965 176.300 0.077 0.000 0.814 79 R CA 1.118 57.258 56.100 0.068 0.000 1.494 79 R CB -1.649 28.686 30.300 0.057 0.000 2.164 79 R HN 0.435 nan 8.270 nan 0.000 0.473 80 Q N 1.075 120.918 119.800 0.073 0.000 2.454 80 Q HA 0.274 4.620 4.340 0.009 0.000 0.247 80 Q C 0.498 176.565 176.000 0.112 0.000 1.028 80 Q CA 1.020 56.874 55.803 0.085 0.000 0.910 80 Q CB 1.081 29.864 28.738 0.075 0.000 1.276 80 Q HN 0.288 nan 8.270 nan 0.000 0.489 81 T N -2.415 112.221 114.554 0.137 0.000 2.883 81 T HA 0.792 5.147 4.350 0.009 0.000 0.301 81 T C -0.419 174.418 174.700 0.230 0.000 1.158 81 T CA -0.724 61.484 62.100 0.181 0.000 1.007 81 T CB 1.975 70.959 68.868 0.194 0.000 1.186 81 T HN 0.662 nan 8.240 nan 0.000 0.499 82 G N 0.513 109.479 108.800 0.276 0.000 2.619 82 G HA2 0.813 4.778 3.960 0.009 0.000 0.296 82 G HA3 0.813 4.778 3.960 0.009 0.000 0.296 82 G C -1.471 173.688 174.900 0.431 0.000 1.334 82 G CA -1.100 44.195 45.100 0.324 0.000 0.934 82 G HN 1.217 nan 8.290 nan 0.000 0.476 83 F N -0.990 119.099 119.950 0.232 0.000 2.779 83 F HA 0.912 5.444 4.527 0.009 0.000 0.316 83 F C -0.604 175.320 175.800 0.207 0.000 1.164 83 F CA -0.976 57.151 58.000 0.211 0.000 0.924 83 F CB 1.363 40.486 39.000 0.205 0.000 1.348 83 F HN 1.167 nan 8.300 nan 0.000 0.467 84 A N 0.739 123.517 122.820 -0.070 0.000 2.601 84 A HA 0.795 5.120 4.320 0.009 0.000 0.291 84 A C -1.597 175.931 177.584 -0.095 0.000 1.075 84 A CA -0.238 51.592 52.037 -0.344 0.000 0.671 84 A CB 1.225 19.925 19.000 -0.499 0.000 1.277 84 A HN 2.192 nan 8.150 nan 0.000 0.417 85 V N -1.940 117.795 119.914 -0.300 0.000 3.001 85 V HA 1.026 5.151 4.120 0.009 0.000 0.314 85 V C -0.201 175.693 176.094 -0.334 0.000 1.099 85 V CA 0.164 62.345 62.300 -0.198 0.000 0.989 85 V CB 1.345 33.045 31.823 -0.204 0.000 1.040 85 V HN 1.936 nan 8.190 nan 0.000 0.434 86 S N 0.527 116.143 115.700 -0.140 0.000 2.815 86 S HA 0.644 5.119 4.470 0.009 0.000 0.296 86 S C -0.834 173.840 174.600 0.123 0.000 1.224 86 S CA 0.007 58.212 58.200 0.009 0.000 0.938 86 S CB 1.737 64.997 63.200 0.099 0.000 1.285 86 S HN 1.113 nan 8.310 nan 0.000 0.549 87 T N 1.699 116.414 114.554 0.268 0.000 2.788 87 T HA 0.757 5.113 4.350 0.009 0.000 0.296 87 T C 0.321 175.076 174.700 0.091 0.000 1.009 87 T CA 0.294 62.510 62.100 0.194 0.000 0.949 87 T CB 0.938 69.962 68.868 0.259 0.000 0.946 87 T HN 0.980 nan 8.240 nan 0.000 0.453 88 A N 2.319 125.187 122.820 0.080 0.000 2.025 88 A HA 0.632 4.957 4.320 0.009 0.000 0.162 88 A C 1.258 178.862 177.584 0.032 0.000 1.995 88 A CA 0.665 52.731 52.037 0.047 0.000 1.547 88 A CB -0.663 18.376 19.000 0.065 0.000 1.629 88 A HN 1.523 nan 8.150 nan 0.000 0.309 89 G N 0.410 109.254 108.800 0.073 0.000 2.596 89 G HA2 -0.411 3.554 3.960 0.009 0.000 0.295 89 G HA3 -0.411 3.554 3.960 0.009 0.000 0.295 89 G C 0.814 175.651 174.900 -0.106 0.000 1.240 89 G CA 1.372 46.485 45.100 0.022 0.000 0.985 89 G HN 0.912 nan 8.290 nan 0.000 0.555 90 E N -0.300 119.573 120.200 -0.545 0.000 2.070 90 E HA -0.159 4.197 4.350 0.009 0.000 0.197 90 E C 2.844 179.461 176.600 0.028 0.000 1.004 90 E CA 1.991 58.116 56.400 -0.457 0.000 0.805 90 E CB -0.203 29.092 29.700 -0.675 0.000 0.744 90 E HN 0.559 nan 8.360 nan 0.000 0.451 91 M N -0.451 119.143 119.600 -0.009 0.000 2.213 91 M HA -0.067 4.419 4.480 0.009 0.000 0.263 91 M C 2.326 178.695 176.300 0.115 0.000 1.062 91 M CA 1.286 56.616 55.300 0.051 0.000 1.105 91 M CB -0.186 32.394 32.600 -0.033 0.000 1.385 91 M HN 0.246 nan 8.290 nan 0.000 0.417 92 G N -0.258 108.599 108.800 0.096 0.000 2.422 92 G HA2 -0.191 3.774 3.960 0.009 0.000 0.218 92 G HA3 -0.191 3.774 3.960 0.009 0.000 0.218 92 G C 1.484 176.478 174.900 0.156 0.000 1.146 92 G CA 0.899 46.071 45.100 0.120 0.000 0.769 92 G HN 0.469 nan 8.290 nan 0.000 0.547 93 C N -0.264 119.161 119.300 0.208 0.000 2.425 93 C HA 0.040 4.505 4.460 0.009 0.000 0.277 93 C C 2.396 177.493 174.990 0.179 0.000 1.280 93 C CA 0.585 59.754 59.018 0.253 0.000 1.744 93 C CB -1.241 26.744 27.740 0.408 0.000 1.989 93 C HN 0.486 nan 8.230 nan 0.000 0.491 94 F N 1.714 121.618 119.950 -0.077 0.000 2.095 94 F HA -0.139 4.393 4.527 0.009 0.000 0.298 94 F C 2.149 177.804 175.800 -0.241 0.000 1.104 94 F CA 1.751 59.420 58.000 -0.553 0.000 1.232 94 F CB -0.300 38.375 39.000 -0.541 0.000 0.987 94 F HN 0.138 nan 8.300 nan 0.000 0.475 95 I N -0.549 120.172 120.570 0.251 0.000 2.226 95 I HA -0.303 3.872 4.170 0.009 0.000 0.245 95 I C 2.218 178.385 176.117 0.083 0.000 1.100 95 I CA 1.207 62.654 61.300 0.245 0.000 1.374 95 I CB -0.652 37.504 38.000 0.260 0.000 1.057 95 I HN 0.036 nan 8.210 nan 0.000 0.413 96 V N 0.556 120.492 119.914 0.035 0.000 2.270 96 V HA -0.212 3.913 4.120 0.009 0.000 0.245 96 V C 2.406 178.426 176.094 -0.123 0.000 1.043 96 V CA 1.771 64.062 62.300 -0.015 0.000 1.014 96 V CB -0.611 31.222 31.823 0.017 0.000 0.645 96 V HN 0.401 nan 8.190 nan 0.000 0.447 97 E N -0.007 120.106 120.200 -0.146 0.000 2.208 97 E HA -0.108 4.247 4.350 0.009 0.000 0.193 97 E C 1.800 178.180 176.600 -0.366 0.000 0.988 97 E CA 0.661 56.930 56.400 -0.218 0.000 0.828 97 E CB -0.031 29.662 29.700 -0.011 0.000 0.763 97 E HN 0.470 nan 8.360 nan 0.000 0.478 98 K N -0.782 119.355 120.400 -0.438 0.000 2.355 98 K HA 0.125 4.451 4.320 0.009 0.000 0.198 98 K C 1.150 177.601 176.600 -0.248 0.000 1.039 98 K CA 0.252 56.242 56.287 -0.495 0.000 1.075 98 K CB 0.836 32.701 32.500 -1.058 0.000 0.870 98 K HN 0.323 nan 8.250 nan 0.000 0.540 99 H N -0.778 118.145 119.070 -0.245 0.000 1.985 99 H HA 0.225 4.787 4.556 0.009 0.000 0.159 99 H C 1.610 176.874 175.328 -0.106 0.000 1.010 99 H CA -0.048 55.940 56.048 -0.099 0.000 1.075 99 H CB 0.419 30.238 29.762 0.094 0.000 0.963 99 H HN -0.146 nan 8.280 nan 0.000 0.330 100 L N 2.533 123.738 121.223 -0.030 0.000 2.191 100 L HA -0.185 4.160 4.340 0.009 0.000 0.212 100 L C 2.289 179.107 176.870 -0.087 0.000 1.103 100 L CA 1.186 56.018 54.840 -0.014 0.000 0.769 100 L CB -0.623 41.447 42.059 0.019 0.000 0.908 100 L HN 0.532 nan 8.230 nan 0.000 0.438 101 N N 2.271 120.851 118.700 -0.200 0.000 2.192 101 N HA -0.291 4.455 4.740 0.009 0.000 0.188 101 N C 1.788 177.157 175.510 -0.235 0.000 1.013 101 N CA 1.942 54.843 53.050 -0.248 0.000 0.863 101 N CB -0.572 37.572 38.487 -0.572 0.000 0.990 101 N HN 0.550 nan 8.380 nan 0.000 0.430 102 R N -0.552 119.719 120.500 -0.382 0.000 2.193 102 R HA -0.028 4.317 4.340 0.009 0.000 0.229 102 R C 0.962 177.005 176.300 -0.429 0.000 1.110 102 R CA 1.119 56.953 56.100 -0.444 0.000 0.988 102 R CB -0.558 29.386 30.300 -0.593 0.000 0.871 102 R HN 0.178 nan 8.270 nan 0.000 0.458 103 F N 0.504 120.425 119.950 -0.048 0.000 2.714 103 F HA 0.313 4.846 4.527 0.009 0.000 0.294 103 F C 1.851 177.624 175.800 -0.046 0.000 1.120 103 F CA -0.230 57.741 58.000 -0.048 0.000 1.398 103 F CB 0.034 38.993 39.000 -0.069 0.000 1.120 103 F HN -0.111 nan 8.300 nan 0.000 0.589 104 I N -0.462 120.161 120.570 0.088 0.000 2.364 104 I HA -0.034 4.141 4.170 0.009 0.000 0.241 104 I C 0.608 176.738 176.117 0.021 0.000 1.082 104 I CA 0.368 61.698 61.300 0.050 0.000 1.401 104 I CB -0.341 37.684 38.000 0.041 0.000 1.126 104 I HN -0.122 nan 8.210 nan 0.000 0.429 105 E N 1.291 121.498 120.200 0.011 0.000 2.384 105 E HA 0.230 4.586 4.350 0.009 0.000 0.266 105 E C 0.835 177.429 176.600 -0.009 0.000 1.012 105 E CA 0.707 57.111 56.400 0.007 0.000 0.901 105 E CB 0.491 30.213 29.700 0.037 0.000 0.967 105 E HN 0.503 nan 8.360 nan 0.000 0.435 106 G N 2.474 111.260 108.800 -0.023 0.000 2.258 106 G HA2 -0.225 3.740 3.960 0.009 0.000 0.233 106 G HA3 -0.225 3.740 3.960 0.009 0.000 0.233 106 G C 0.328 175.216 174.900 -0.019 0.000 1.006 106 G CA -0.230 44.857 45.100 -0.023 0.000 0.620 106 G HN 0.346 nan 8.290 nan 0.000 0.511 107 K N 0.339 120.729 120.400 -0.017 0.000 2.120 107 K HA 0.484 4.809 4.320 0.009 0.000 0.245 107 K C 0.769 177.345 176.600 -0.039 0.000 1.024 107 K CA -0.111 56.160 56.287 -0.026 0.000 0.906 107 K CB 0.898 33.381 32.500 -0.029 0.000 1.051 107 K HN 0.416 nan 8.250 nan 0.000 0.491 108 C N 1.047 120.313 119.300 -0.056 0.000 2.534 108 C HA 0.130 4.595 4.460 0.009 0.000 0.385 108 C C 2.323 177.255 174.990 -0.097 0.000 1.264 108 C CA -0.571 58.411 59.018 -0.060 0.000 2.342 108 C CB -0.175 27.525 27.740 -0.066 0.000 2.564 108 C HN 0.601 nan 8.230 nan 0.000 0.603 109 V N 3.124 122.998 119.914 -0.065 0.000 2.867 109 V HA -0.060 4.065 4.120 0.009 0.000 0.260 109 V C 1.902 177.797 176.094 -0.332 0.000 1.099 109 V CA 2.350 64.602 62.300 -0.079 0.000 1.122 109 V CB -1.408 30.466 31.823 0.085 0.000 0.708 109 V HN 1.015 nan 8.190 nan 0.000 0.490 110 S N -0.669 114.779 115.700 -0.420 0.000 2.528 110 S HA 0.010 4.486 4.470 0.009 0.000 0.219 110 S C 0.962 175.211 174.600 -0.585 0.000 0.985 110 S CA 0.388 58.086 58.200 -0.837 0.000 0.914 110 S CB -0.447 62.438 63.200 -0.524 0.000 0.776 110 S HN 0.558 nan 8.310 nan 0.000 0.526 111 D N 2.017 122.205 120.400 -0.352 0.000 2.826 111 D HA 0.240 4.886 4.640 0.009 0.000 0.247 111 D C 1.161 177.302 176.300 -0.265 0.000 1.238 111 D CA 0.016 53.869 54.000 -0.246 0.000 0.894 111 D CB -0.315 40.401 40.800 -0.141 0.000 1.100 111 D HN 0.490 nan 8.370 nan 0.000 0.453 112 I N 0.264 120.579 120.570 -0.425 0.000 2.113 112 I HA -0.286 3.889 4.170 0.009 0.000 0.238 112 I C 2.276 178.267 176.117 -0.209 0.000 1.070 112 I CA 1.065 62.106 61.300 -0.433 0.000 1.332 112 I CB -0.130 37.332 38.000 -0.897 0.000 1.044 112 I HN -0.025 nan 8.210 nan 0.000 0.402 113 K N 0.367 120.670 120.400 -0.162 0.000 2.209 113 K HA -0.185 4.140 4.320 0.009 0.000 0.204 113 K C 2.054 178.664 176.600 0.018 0.000 1.048 113 K CA 1.119 57.401 56.287 -0.009 0.000 0.940 113 K CB -0.268 32.239 32.500 0.013 0.000 0.729 113 K HN 0.190 nan 8.250 nan 0.000 0.451 114 L N 1.466 122.664 121.223 -0.043 0.000 2.027 114 L HA -0.091 4.254 4.340 0.009 0.000 0.206 114 L C 1.927 178.773 176.870 -0.041 0.000 1.074 114 L CA 1.453 56.269 54.840 -0.040 0.000 0.745 114 L CB -0.278 41.749 42.059 -0.053 0.000 0.898 114 L HN 0.068 nan 8.230 nan 0.000 0.433 115 I N -0.774 119.773 120.570 -0.038 0.000 2.208 115 I HA -0.344 3.832 4.170 0.009 0.000 0.245 115 I C 2.553 178.652 176.117 -0.031 0.000 1.097 115 I CA 1.595 62.881 61.300 -0.024 0.000 1.363 115 I CB -0.560 37.434 38.000 -0.010 0.000 1.051 115 I HN 0.455 nan 8.210 nan 0.000 0.413 116 H N 0.943 119.965 119.070 -0.081 0.000 2.319 116 H HA -0.274 4.288 4.556 0.009 0.000 0.297 116 H C 1.871 177.143 175.328 -0.092 0.000 1.097 116 H CA 2.444 58.458 56.048 -0.058 0.000 1.285 116 H CB -0.249 29.510 29.762 -0.005 0.000 1.368 116 H HN 0.319 nan 8.280 nan 0.000 0.495 117 D N -0.739 119.610 120.400 -0.085 0.000 2.144 117 D HA -0.139 4.506 4.640 0.009 0.000 0.199 117 D C 2.090 178.235 176.300 -0.258 0.000 0.984 117 D CA 1.259 55.163 54.000 -0.160 0.000 0.834 117 D CB -0.001 40.758 40.800 -0.068 0.000 0.955 117 D HN 0.564 nan 8.370 nan 0.000 0.465 118 Q N -0.681 118.937 119.800 -0.304 0.000 2.119 118 Q HA -0.110 4.235 4.340 0.009 0.000 0.201 118 Q C 2.331 177.864 176.000 -0.778 0.000 0.972 118 Q CA 0.921 56.395 55.803 -0.548 0.000 0.847 118 Q CB -0.099 28.282 28.738 -0.596 0.000 0.903 118 Q HN 0.451 nan 8.270 nan 0.000 0.433 119 M N 0.323 119.587 119.600 -0.560 0.000 2.086 119 M HA -0.167 4.319 4.480 0.009 0.000 0.261 119 M C 2.191 178.255 176.300 -0.394 0.000 1.067 119 M CA 1.402 56.428 55.300 -0.456 0.000 1.116 119 M CB -0.321 32.127 32.600 -0.253 0.000 1.348 119 M HN 0.223 nan 8.290 nan 0.000 0.407 120 L N -0.490 120.505 121.223 -0.380 0.000 2.017 120 L HA -0.125 4.220 4.340 0.009 0.000 0.208 120 L C 2.724 179.452 176.870 -0.237 0.000 1.073 120 L CA 1.424 56.082 54.840 -0.305 0.000 0.745 120 L CB -1.284 40.590 42.059 -0.308 0.000 0.894 120 L HN 0.405 nan 8.230 nan 0.000 0.432 121 G N -0.526 108.130 108.800 -0.239 0.000 2.418 121 G HA2 -0.222 3.744 3.960 0.009 0.000 0.217 121 G HA3 -0.222 3.744 3.960 0.009 0.000 0.217 121 G C 1.708 176.548 174.900 -0.101 0.000 1.158 121 G CA 0.751 45.757 45.100 -0.158 0.000 0.771 121 G HN 0.466 nan 8.290 nan 0.000 0.545 122 A N 0.375 123.085 122.820 -0.183 0.000 2.066 122 A HA 0.115 4.440 4.320 0.009 0.000 0.218 122 A C 2.424 180.125 177.584 0.196 0.000 1.157 122 A CA 2.260 54.327 52.037 0.049 0.000 0.670 122 A CB -0.471 18.520 19.000 -0.015 0.000 0.804 122 A HN 0.526 nan 8.150 nan 0.000 0.453 123 T N -4.175 110.307 114.554 -0.120 0.000 3.054 123 T HA 0.180 4.536 4.350 0.009 0.000 0.255 123 T C 1.581 175.977 174.700 -0.507 0.000 1.035 123 T CA 0.616 62.433 62.100 -0.472 0.000 0.941 123 T CB -0.278 68.184 68.868 -0.676 0.000 1.026 123 T HN 0.289 nan 8.240 nan 0.000 0.533 124 M N 1.613 121.102 119.600 -0.185 0.000 2.195 124 M HA -0.151 4.335 4.480 0.009 0.000 0.260 124 M C 1.918 178.194 176.300 -0.041 0.000 1.066 124 M CA 1.906 57.142 55.300 -0.107 0.000 1.089 124 M CB -0.335 32.254 32.600 -0.019 0.000 1.377 124 M HN 0.629 nan 8.290 nan 0.000 0.411 125 Y N -0.645 119.655 120.300 0.000 0.000 2.616 125 Y HA -0.127 4.429 4.550 0.009 0.000 0.296 125 Y C 1.038 177.034 175.900 0.160 0.000 1.154 125 Y CA 0.843 58.992 58.100 0.082 0.000 1.325 125 Y CB -0.991 37.544 38.460 0.125 0.000 1.007 125 Y HN 0.509 nan 8.280 nan 0.000 0.542 126 Y N -1.631 118.416 120.300 -0.421 0.000 2.791 126 Y HA 0.383 4.939 4.550 0.009 0.000 0.263 126 Y C 1.453 177.234 175.900 -0.199 0.000 1.089 126 Y CA -0.330 57.580 58.100 -0.317 0.000 1.253 126 Y CB -0.540 37.623 38.460 -0.494 0.000 1.360 126 Y HN 0.067 nan 8.280 nan 0.000 0.569 127 S N -0.134 115.329 115.700 -0.395 0.000 2.470 127 S HA 0.262 4.737 4.470 0.009 0.000 0.225 127 S C 1.888 176.416 174.600 -0.121 0.000 1.006 127 S CA 0.588 58.612 58.200 -0.294 0.000 0.934 127 S CB -0.628 62.371 63.200 -0.334 0.000 0.778 127 S HN 1.270 nan 8.310 nan 0.000 0.517 128 G N 2.035 110.788 108.800 -0.079 0.000 2.233 128 G HA2 -0.336 3.630 3.960 0.009 0.000 0.270 128 G HA3 -0.336 3.630 3.960 0.009 0.000 0.270 128 G C 0.524 175.404 174.900 -0.034 0.000 1.011 128 G CA 0.778 45.852 45.100 -0.042 0.000 0.762 128 G HN 1.923 nan 8.290 nan 0.000 0.511 129 S N -4.073 111.603 115.700 -0.040 0.000 3.473 129 S HA 0.233 4.709 4.470 0.009 0.000 0.339 129 S C 1.691 176.302 174.600 0.019 0.000 1.148 129 S CA 1.645 59.841 58.200 -0.006 0.000 0.969 129 S CB -1.598 61.613 63.200 0.018 0.000 0.936 129 S HN 2.900 nan 8.310 nan 0.000 0.530 130 G N -1.524 107.276 108.800 -0.000 0.000 2.313 130 G HA2 0.679 4.644 3.960 0.009 0.000 0.296 130 G HA3 0.679 4.644 3.960 0.009 0.000 0.296 130 G C 0.320 175.212 174.900 -0.013 0.000 1.356 130 G CA 0.827 45.940 45.100 0.023 0.000 0.833 130 G HN 2.312 nan 8.290 nan 0.000 0.552 131 G N -1.000 107.790 108.800 -0.017 0.000 2.601 131 G HA2 0.101 4.067 3.960 0.009 0.000 0.252 131 G HA3 0.101 4.067 3.960 0.009 0.000 0.252 131 G C 1.257 176.116 174.900 -0.069 0.000 1.294 131 G CA 0.670 45.723 45.100 -0.078 0.000 0.912 131 G HN 2.234 nan 8.290 nan 0.000 0.574 132 L N 0.155 121.331 121.223 -0.078 0.000 2.040 132 L HA -0.224 4.121 4.340 0.009 0.000 0.228 132 L C 3.098 179.966 176.870 -0.002 0.000 1.092 132 L CA 3.629 58.443 54.840 -0.044 0.000 0.805 132 L CB -1.027 41.013 42.059 -0.033 0.000 0.905 132 L HN 0.988 nan 8.230 nan 0.000 0.443 133 V N -1.089 118.825 119.914 -0.001 0.000 2.490 133 V HA -0.285 3.840 4.120 0.009 0.000 0.250 133 V C 2.427 178.511 176.094 -0.017 0.000 1.061 133 V CA 1.943 64.239 62.300 -0.006 0.000 1.064 133 V CB -0.661 31.113 31.823 -0.082 0.000 0.670 133 V HN 0.582 nan 8.190 nan 0.000 0.461 134 M N 0.822 120.420 119.600 -0.003 0.000 2.288 134 M HA -0.005 4.481 4.480 0.009 0.000 0.266 134 M C 1.774 178.135 176.300 0.102 0.000 1.072 134 M CA 1.385 56.711 55.300 0.042 0.000 1.132 134 M CB -0.839 31.805 32.600 0.073 0.000 1.386 134 M HN 0.305 nan 8.290 nan 0.000 0.432 135 N N -0.677 118.084 118.700 0.101 0.000 2.120 135 N HA -0.106 4.639 4.740 0.009 0.000 0.188 135 N C 1.552 177.140 175.510 0.130 0.000 1.024 135 N CA 2.011 55.162 53.050 0.168 0.000 0.852 135 N CB -0.881 37.661 38.487 0.093 0.000 1.003 135 N HN 0.383 nan 8.380 nan 0.000 0.424 136 T N 1.571 116.176 114.554 0.085 0.000 2.737 136 T HA 0.040 4.395 4.350 0.009 0.000 0.265 136 T C 2.085 176.827 174.700 0.069 0.000 1.038 136 T CA 0.664 62.811 62.100 0.078 0.000 1.144 136 T CB -0.222 68.692 68.868 0.076 0.000 0.866 136 T HN 0.163 nan 8.240 nan 0.000 0.434 137 I N 1.304 121.906 120.570 0.053 0.000 2.226 137 I HA -0.184 3.992 4.170 0.009 0.000 0.245 137 I C 2.658 178.839 176.117 0.107 0.000 1.100 137 I CA 0.996 62.325 61.300 0.048 0.000 1.374 137 I CB -0.392 37.605 38.000 -0.005 0.000 1.057 137 I HN 0.194 nan 8.210 nan 0.000 0.413 138 S N -0.222 115.553 115.700 0.125 0.000 2.382 138 S HA -0.233 4.242 4.470 0.009 0.000 0.228 138 S C 2.147 176.784 174.600 0.061 0.000 1.027 138 S CA 1.379 59.658 58.200 0.133 0.000 0.991 138 S CB -0.619 62.673 63.200 0.154 0.000 0.823 138 S HN 0.578 nan 8.310 nan 0.000 0.469 139 C N 1.331 120.655 119.300 0.041 0.000 2.440 139 C HA 0.006 4.472 4.460 0.009 0.000 0.278 139 C C 2.609 177.608 174.990 0.015 0.000 1.295 139 C CA 0.617 59.621 59.018 -0.024 0.000 1.738 139 C CB -1.263 26.485 27.740 0.014 0.000 1.987 139 C HN 0.412 nan 8.230 nan 0.000 0.492 140 V N 0.714 120.666 119.914 0.064 0.000 2.358 140 V HA -0.177 3.949 4.120 0.009 0.000 0.246 140 V C 2.149 178.306 176.094 0.104 0.000 1.047 140 V CA 2.547 64.896 62.300 0.082 0.000 1.035 140 V CB -0.817 31.051 31.823 0.075 0.000 0.658 140 V HN 0.596 nan 8.190 nan 0.000 0.452 141 D N 0.154 120.638 120.400 0.139 0.000 2.092 141 D HA -0.181 4.464 4.640 0.009 0.000 0.193 141 D C 2.066 178.538 176.300 0.287 0.000 0.994 141 D CA 1.555 55.675 54.000 0.201 0.000 0.828 141 D CB -0.174 40.773 40.800 0.246 0.000 0.963 141 D HN 0.359 nan 8.370 nan 0.000 0.450 142 L N 0.066 121.410 121.223 0.200 0.000 2.042 142 L HA -0.152 4.194 4.340 0.009 0.000 0.210 142 L C 2.629 179.675 176.870 0.294 0.000 1.076 142 L CA 1.184 56.153 54.840 0.214 0.000 0.749 142 L CB -0.594 41.282 42.059 -0.306 0.000 0.893 142 L HN 0.109 nan 8.230 nan 0.000 0.432 143 A N 0.008 122.912 122.820 0.139 0.000 1.933 143 A HA -0.160 4.165 4.320 0.009 0.000 0.218 143 A C 2.259 179.966 177.584 0.205 0.000 1.175 143 A CA 1.421 53.559 52.037 0.168 0.000 0.628 143 A CB -0.619 18.471 19.000 0.150 0.000 0.814 143 A HN 0.369 nan 8.150 nan 0.000 0.444 144 L N -2.876 118.440 121.223 0.154 0.000 2.056 144 L HA -0.180 4.165 4.340 0.009 0.000 0.207 144 L C 2.565 179.470 176.870 0.060 0.000 1.078 144 L CA 1.145 56.013 54.840 0.047 0.000 0.749 144 L CB -0.454 41.552 42.059 -0.089 0.000 0.901 144 L HN 0.602 nan 8.230 nan 0.000 0.433 145 W N 0.560 121.973 121.300 0.188 0.000 2.388 145 W HA -0.212 4.454 4.660 0.010 0.000 0.294 145 W C 2.369 178.949 176.519 0.102 0.000 1.212 145 W CA 1.275 58.727 57.345 0.179 0.000 1.271 145 W CB -0.212 29.368 29.460 0.200 0.000 1.126 145 W HN 0.212 nan 8.180 nan 0.000 0.535 146 D N 0.095 120.748 120.400 0.421 0.000 2.097 146 D HA -0.212 4.434 4.640 0.009 0.000 0.195 146 D C 2.044 178.456 176.300 0.187 0.000 0.989 146 D CA 1.411 55.572 54.000 0.268 0.000 0.827 146 D CB -0.347 40.683 40.800 0.382 0.000 0.966 146 D HN -0.014 nan 8.370 nan 0.000 0.456 147 L N -0.367 120.982 121.223 0.211 0.000 2.046 147 L HA -0.049 4.296 4.340 0.009 0.000 0.208 147 L C 1.987 178.968 176.870 0.184 0.000 1.077 147 L CA 1.547 56.495 54.840 0.179 0.000 0.747 147 L CB -1.010 41.147 42.059 0.164 0.000 0.896 147 L HN 0.092 nan 8.230 nan 0.000 0.432 148 F N 0.663 120.616 119.950 0.005 0.000 2.102 148 F HA -0.026 4.507 4.527 0.009 0.000 0.298 148 F C 2.250 178.050 175.800 0.000 0.000 1.105 148 F CA 1.543 59.526 58.000 -0.029 0.000 1.239 148 F CB -1.129 37.804 39.000 -0.111 0.000 0.991 148 F HN 0.143 nan 8.300 nan 0.000 0.474 149 G N -0.211 108.555 108.800 -0.057 0.000 2.432 149 G HA2 -0.249 3.716 3.960 0.009 0.000 0.219 149 G HA3 -0.249 3.716 3.960 0.009 0.000 0.219 149 G C 1.794 176.606 174.900 -0.147 0.000 1.135 149 G CA 0.720 45.699 45.100 -0.202 0.000 0.767 149 G HN 0.355 nan 8.290 nan 0.000 0.550 150 K N -0.239 120.133 120.400 -0.046 0.000 2.155 150 K HA 0.093 4.418 4.320 0.009 0.000 0.203 150 K C 2.520 179.109 176.600 -0.019 0.000 1.052 150 K CA 0.527 56.810 56.287 -0.008 0.000 0.948 150 K CB -0.046 32.491 32.500 0.060 0.000 0.728 150 K HN 0.192 nan 8.250 nan 0.000 0.448 151 V N 0.710 120.613 119.914 -0.019 0.000 2.379 151 V HA -0.185 3.941 4.120 0.009 0.000 0.245 151 V C 2.097 178.146 176.094 -0.075 0.000 1.044 151 V CA 1.369 63.661 62.300 -0.012 0.000 1.036 151 V CB -0.067 31.784 31.823 0.048 0.000 0.664 151 V HN 0.066 nan 8.190 nan 0.000 0.453 152 V N 0.151 119.950 119.914 -0.192 0.000 2.548 152 V HA 0.113 4.238 4.120 0.009 0.000 0.249 152 V C 1.772 177.774 176.094 -0.153 0.000 1.055 152 V CA 1.589 63.746 62.300 -0.237 0.000 1.065 152 V CB -0.730 30.813 31.823 -0.467 0.000 0.681 152 V HN 0.790 nan 8.190 nan 0.000 0.462 153 G N 0.084 108.806 108.800 -0.131 0.000 2.165 153 G HA2 -0.198 3.767 3.960 0.009 0.000 0.226 153 G HA3 -0.198 3.767 3.960 0.009 0.000 0.226 153 G C -0.331 174.509 174.900 -0.101 0.000 1.035 153 G CA 0.145 45.194 45.100 -0.085 0.000 0.744 153 G HN 0.404 nan 8.290 nan 0.000 0.501 154 L N 0.406 121.543 121.223 -0.143 0.000 2.409 154 L HA 0.588 4.934 4.340 0.009 0.000 0.262 154 L C -2.108 174.662 176.870 -0.168 0.000 0.992 154 L CA -2.607 52.139 54.840 -0.156 0.000 0.817 154 L CB 2.992 44.938 42.059 -0.189 0.000 1.350 154 L HN -0.090 nan 8.230 nan 0.000 0.411 155 P HA 0.056 nan 4.420 nan 0.000 0.272 155 P C 0.768 177.946 177.300 -0.203 0.000 1.223 155 P CA -0.282 62.752 63.100 -0.110 0.000 0.784 155 P CB 1.393 33.139 31.700 0.078 0.000 0.923 156 V N 2.150 121.864 119.914 -0.333 0.000 2.392 156 V HA -0.279 3.846 4.120 0.009 0.000 0.249 156 V C 2.414 178.469 176.094 -0.064 0.000 1.059 156 V CA 2.370 64.476 62.300 -0.323 0.000 1.051 156 V CB -1.860 29.484 31.823 -0.799 0.000 0.658 156 V HN 0.638 nan 8.190 nan 0.000 0.455 157 Y N 1.050 121.448 120.300 0.163 0.000 2.333 157 Y HA -0.148 4.408 4.550 0.010 0.000 0.290 157 Y C 2.147 178.037 175.900 -0.018 0.000 1.144 157 Y CA 1.439 59.559 58.100 0.033 0.000 1.228 157 Y CB -0.570 37.878 38.460 -0.020 0.000 0.985 157 Y HN 0.139 nan 8.280 nan 0.000 0.542 158 K N 0.481 120.535 120.400 -0.578 0.000 2.186 158 K HA 0.083 4.409 4.320 0.009 0.000 0.202 158 K C 1.968 178.455 176.600 -0.188 0.000 1.052 158 K CA 0.932 56.942 56.287 -0.462 0.000 0.965 158 K CB -0.096 32.072 32.500 -0.553 0.000 0.746 158 K HN 0.367 nan 8.250 nan 0.000 0.457 159 L N 1.041 122.177 121.223 -0.144 0.000 2.131 159 L HA -0.141 4.205 4.340 0.009 0.000 0.210 159 L C 2.012 178.894 176.870 0.020 0.000 1.092 159 L CA 0.983 55.806 54.840 -0.029 0.000 0.759 159 L CB -0.252 41.836 42.059 0.048 0.000 0.903 159 L HN 0.177 nan 8.230 nan 0.000 0.435 160 L N -0.739 120.467 121.223 -0.028 0.000 2.478 160 L HA 0.047 4.392 4.340 0.009 0.000 0.223 160 L C 1.299 178.186 176.870 0.030 0.000 1.140 160 L CA 0.760 55.593 54.840 -0.011 0.000 0.842 160 L CB -0.298 41.731 42.059 -0.051 0.000 0.953 160 L HN 0.500 nan 8.230 nan 0.000 0.452 161 G N -0.923 107.888 108.800 0.018 0.000 2.151 161 G HA2 0.086 4.052 3.960 0.009 0.000 0.140 161 G HA3 0.086 4.052 3.960 0.009 0.000 0.140 161 G C 0.487 175.410 174.900 0.038 0.000 1.020 161 G CA -0.327 44.791 45.100 0.030 0.000 0.688 161 G HN 0.687 nan 8.290 nan 0.000 0.500 162 G N -0.811 108.015 108.800 0.042 0.000 2.814 162 G HA2 0.429 4.395 3.960 0.009 0.000 0.677 162 G HA3 0.429 4.395 3.960 0.009 0.000 0.677 162 G C 0.387 175.395 174.900 0.180 0.000 1.429 162 G CA 0.733 45.903 45.100 0.117 0.000 0.868 162 G HN 2.122 nan 8.290 nan 0.000 0.553 163 A N -0.725 122.235 122.820 0.234 0.000 2.371 163 A HA 0.745 5.071 4.320 0.009 0.000 0.257 163 A C 1.550 179.134 177.584 0.000 0.000 1.089 163 A CA 0.597 52.655 52.037 0.035 0.000 0.794 163 A CB 1.077 19.998 19.000 -0.131 0.000 1.029 163 A HN 2.342 nan 8.150 nan 0.000 0.488 164 V N -0.847 119.045 119.914 -0.037 0.000 3.319 164 V HA 0.415 4.540 4.120 0.009 0.000 0.317 164 V C 0.250 176.316 176.094 -0.047 0.000 1.411 164 V CA 0.224 62.512 62.300 -0.021 0.000 1.112 164 V CB -1.670 30.155 31.823 0.003 0.000 1.031 164 V HN 0.952 nan 8.190 nan 0.000 0.448 165 R N -1.901 118.544 120.500 -0.091 0.000 2.663 165 R HA 0.509 4.854 4.340 0.009 0.000 0.267 165 R C -0.981 175.211 176.300 -0.180 0.000 1.038 165 R CA -0.606 55.428 56.100 -0.111 0.000 0.886 165 R CB 1.014 31.249 30.300 -0.108 0.000 1.249 165 R HN -0.057 nan 8.270 nan 0.000 0.463 166 D N 0.761 121.050 120.400 -0.186 0.000 2.323 166 D HA -0.034 4.612 4.640 0.009 0.000 0.209 166 D C -0.236 175.759 176.300 -0.508 0.000 0.973 166 D CA 1.211 55.020 54.000 -0.318 0.000 0.874 166 D CB 0.460 41.142 40.800 -0.196 0.000 0.930 166 D HN 0.625 nan 8.370 nan 0.000 0.521 167 E N -0.427 119.585 120.200 -0.314 0.000 2.390 167 E HA 0.419 4.774 4.350 0.009 0.000 0.280 167 E C -1.153 175.320 176.600 -0.212 0.000 0.992 167 E CA -0.745 55.492 56.400 -0.272 0.000 0.790 167 E CB 1.304 30.919 29.700 -0.143 0.000 1.248 167 E HN -0.171 nan 8.360 nan 0.000 0.447 168 I N 2.441 122.875 120.570 -0.227 0.000 2.331 168 I HA 0.145 4.320 4.170 0.009 0.000 0.292 168 I C -0.021 175.926 176.117 -0.283 0.000 0.998 168 I CA -0.634 60.476 61.300 -0.317 0.000 1.267 168 I CB 1.371 39.078 38.000 -0.489 0.000 1.386 168 I HN 0.498 nan 8.210 nan 0.000 0.476 169 Q N 5.764 125.422 119.800 -0.235 0.000 2.241 169 Q HA 0.622 4.968 4.340 0.009 0.000 0.254 169 Q C -1.486 174.432 176.000 -0.135 0.000 0.917 169 Q CA -0.555 55.199 55.803 -0.083 0.000 0.919 169 Q CB 1.738 30.465 28.738 -0.018 0.000 1.237 169 Q HN 0.387 nan 8.270 nan 0.000 0.434 170 F N 1.323 121.362 119.950 0.150 0.000 2.523 170 F HA 0.499 5.031 4.527 0.009 0.000 0.329 170 F C -0.540 175.493 175.800 0.389 0.000 1.061 170 F CA -1.082 57.089 58.000 0.286 0.000 0.967 170 F CB 1.400 40.621 39.000 0.369 0.000 1.218 170 F HN 0.610 nan 8.300 nan 0.000 0.480 171 Y N 0.476 121.044 120.300 0.446 0.000 2.509 171 Y HA 0.893 5.448 4.550 0.009 0.000 0.341 171 Y C -1.062 174.845 175.900 0.012 0.000 1.038 171 Y CA -1.988 56.208 58.100 0.160 0.000 1.089 171 Y CB 0.967 39.465 38.460 0.063 0.000 1.241 171 Y HN 0.691 nan 8.280 nan 0.000 0.468 172 A N 1.940 124.655 122.820 -0.176 0.000 2.330 172 A HA 0.700 5.025 4.320 0.009 0.000 0.327 172 A C -0.733 176.781 177.584 -0.116 0.000 1.155 172 A CA -0.795 50.978 52.037 -0.440 0.000 0.803 172 A CB 0.695 19.114 19.000 -0.969 0.000 1.208 172 A HN 0.805 nan 8.150 nan 0.000 0.477 173 T N 1.403 115.869 114.554 -0.148 0.000 2.749 173 T HA 0.710 5.065 4.350 0.009 0.000 0.287 173 T C 0.340 174.806 174.700 -0.391 0.000 0.970 173 T CA 0.441 62.494 62.100 -0.078 0.000 0.980 173 T CB 1.143 70.057 68.868 0.077 0.000 0.924 173 T HN 1.593 nan 8.240 nan 0.000 0.456 174 G N 0.856 109.276 108.800 -0.633 0.000 2.315 174 G HA2 0.491 4.456 3.960 0.009 0.000 0.294 174 G HA3 0.491 4.456 3.960 0.009 0.000 0.294 174 G C 0.262 174.677 174.900 -0.808 0.000 1.300 174 G CA -0.164 44.050 45.100 -1.478 0.000 0.843 174 G HN 0.618 nan 8.290 nan 0.000 0.527 175 A N -0.755 121.624 122.820 -0.734 0.000 2.206 175 A HA 0.318 4.644 4.320 0.009 0.000 0.211 175 A C 1.145 178.651 177.584 -0.130 0.000 1.158 175 A CA 0.918 52.847 52.037 -0.179 0.000 0.761 175 A CB -0.083 18.950 19.000 0.055 0.000 0.801 175 A HN 0.277 nan 8.150 nan 0.000 0.473 176 R N -0.535 119.843 120.500 -0.203 0.000 2.724 176 R HA 0.263 4.608 4.340 0.009 0.000 0.284 176 R C -2.535 173.721 176.300 -0.075 0.000 1.481 176 R CA -2.073 53.961 56.100 -0.110 0.000 1.652 176 R CB 0.041 30.282 30.300 -0.099 0.000 1.175 176 R HN 0.164 nan 8.270 nan 0.000 0.613 177 P HA -0.164 nan 4.420 nan 0.000 0.217 177 P C 0.911 178.195 177.300 -0.026 0.000 1.150 177 P CA 1.189 64.349 63.100 0.099 0.000 0.832 177 P CB 0.327 32.143 31.700 0.194 0.000 0.787 178 D N -0.125 120.218 120.400 -0.095 0.000 2.149 178 D HA -0.168 4.478 4.640 0.009 0.000 0.198 178 D C 1.881 178.084 176.300 -0.162 0.000 0.990 178 D CA 1.271 55.160 54.000 -0.185 0.000 0.839 178 D CB -1.187 39.541 40.800 -0.120 0.000 0.948 178 D HN 0.215 nan 8.370 nan 0.000 0.460 179 L N 0.270 121.442 121.223 -0.086 0.000 2.156 179 L HA 0.039 4.385 4.340 0.009 0.000 0.208 179 L C 2.807 179.681 176.870 0.007 0.000 1.095 179 L CA 0.901 55.712 54.840 -0.048 0.000 0.770 179 L CB -0.446 41.594 42.059 -0.032 0.000 0.914 179 L HN 0.061 nan 8.230 nan 0.000 0.439 180 A N 0.340 123.193 122.820 0.054 0.000 1.969 180 A HA -0.236 4.089 4.320 0.009 0.000 0.218 180 A C 2.395 180.159 177.584 0.301 0.000 1.169 180 A CA 1.801 53.998 52.037 0.267 0.000 0.635 180 A CB -0.358 18.758 19.000 0.194 0.000 0.810 180 A HN 0.341 nan 8.150 nan 0.000 0.445 181 K N -0.136 120.228 120.400 -0.060 0.000 2.002 181 K HA -0.189 4.137 4.320 0.009 0.000 0.209 181 K C 1.979 178.501 176.600 -0.130 0.000 1.048 181 K CA 1.657 57.763 56.287 -0.303 0.000 0.930 181 K CB -0.254 31.639 32.500 -1.013 0.000 0.714 181 K HN 0.535 nan 8.250 nan 0.000 0.438 182 E N 0.078 120.199 120.200 -0.131 0.000 2.160 182 E HA -0.179 4.177 4.350 0.009 0.000 0.195 182 E C 1.774 178.334 176.600 -0.066 0.000 0.991 182 E CA 1.292 57.637 56.400 -0.093 0.000 0.810 182 E CB 0.026 29.678 29.700 -0.080 0.000 0.742 182 E HN 0.410 nan 8.360 nan 0.000 0.466 183 M N -1.494 118.092 119.600 -0.023 0.000 2.619 183 M HA 0.052 4.537 4.480 0.009 0.000 0.251 183 M C 1.260 177.426 176.300 -0.224 0.000 1.106 183 M CA 0.909 56.164 55.300 -0.074 0.000 1.086 183 M CB 0.829 33.455 32.600 0.043 0.000 1.465 183 M HN 0.344 nan 8.290 nan 0.000 0.506 184 G N -0.014 108.697 108.800 -0.149 0.000 2.184 184 G HA2 -0.213 3.752 3.960 0.009 0.000 0.206 184 G HA3 -0.213 3.752 3.960 0.009 0.000 0.206 184 G C -0.008 174.787 174.900 -0.175 0.000 0.995 184 G CA -0.682 44.301 45.100 -0.196 0.000 0.651 184 G HN 0.305 nan 8.290 nan 0.000 0.511 185 F N 0.983 120.973 119.950 0.068 0.000 2.490 185 F HA 0.438 4.970 4.527 0.008 0.000 0.336 185 F C 2.221 178.102 175.800 0.135 0.000 1.178 185 F CA 0.113 58.181 58.000 0.113 0.000 1.301 185 F CB 0.518 39.617 39.000 0.166 0.000 1.175 185 F HN 0.153 nan 8.300 nan 0.000 0.593 186 I N -0.928 119.705 120.570 0.105 0.000 3.059 186 I HA 0.403 4.578 4.170 0.009 0.000 0.270 186 I C 0.740 176.343 176.117 -0.857 0.000 1.238 186 I CA 0.590 61.674 61.300 -0.361 0.000 1.478 186 I CB -0.480 37.131 38.000 -0.648 0.000 1.097 186 I HN 0.479 nan 8.210 nan 0.000 0.455 187 G N -0.036 108.330 108.800 -0.724 0.000 2.559 187 G HA2 0.557 4.523 3.960 0.009 0.000 0.291 187 G HA3 0.557 4.523 3.960 0.009 0.000 0.291 187 G C -1.489 173.099 174.900 -0.520 0.000 1.424 187 G CA -0.253 44.088 45.100 -1.265 0.000 0.786 187 G HN 0.267 nan 8.290 nan 0.000 0.485 188 G N -0.247 108.326 108.800 -0.378 0.000 2.707 188 G HA2 0.567 4.532 3.960 0.009 0.000 0.299 188 G HA3 0.567 4.532 3.960 0.009 0.000 0.299 188 G C -1.081 173.766 174.900 -0.088 0.000 1.442 188 G CA -0.559 44.542 45.100 0.003 0.000 1.009 188 G HN 0.541 nan 8.290 nan 0.000 0.515 189 K N 2.779 123.160 120.400 -0.031 0.000 2.213 189 K HA 0.621 4.946 4.320 0.009 0.000 0.270 189 K C -0.061 176.529 176.600 -0.016 0.000 1.002 189 K CA -0.530 55.710 56.287 -0.078 0.000 0.868 189 K CB 0.906 33.427 32.500 0.034 0.000 1.093 189 K HN 0.449 nan 8.250 nan 0.000 0.454 190 M N 5.752 125.344 119.600 -0.013 0.000 2.472 190 M HA 0.426 4.912 4.480 0.009 0.000 0.331 190 M C -2.232 174.115 176.300 0.078 0.000 1.170 190 M CA -2.185 53.130 55.300 0.024 0.000 1.009 190 M CB 1.953 34.573 32.600 0.033 0.000 1.672 190 M HN 0.459 nan 8.290 nan 0.000 0.453 191 P HA 0.194 nan 4.420 nan 0.000 0.286 191 P C -0.871 176.336 177.300 -0.155 0.000 1.261 191 P CA -0.385 62.751 63.100 0.060 0.000 0.821 191 P CB 0.774 32.556 31.700 0.137 0.000 1.013 192 T N -0.636 113.884 114.554 -0.056 0.000 2.913 192 T HA 0.212 4.568 4.350 0.009 0.000 0.297 192 T C 0.911 175.458 174.700 -0.255 0.000 1.029 192 T CA -0.248 61.828 62.100 -0.041 0.000 1.104 192 T CB 0.419 69.376 68.868 0.149 0.000 0.964 192 T HN 0.411 nan 8.240 nan 0.000 0.532 193 H N -0.038 119.038 119.070 0.010 0.000 2.750 193 H HA 0.214 4.775 4.556 0.009 0.000 0.263 193 H C -0.429 174.563 175.328 -0.561 0.000 0.964 193 H CA -0.173 55.707 56.048 -0.280 0.000 1.205 193 H CB 0.384 29.867 29.762 -0.464 0.000 1.454 193 H HN 0.636 nan 8.280 nan 0.000 0.503 194 W N 0.433 121.910 121.300 0.295 0.000 2.719 194 W HA 0.574 5.239 4.660 0.008 0.000 0.352 194 W C 0.518 177.060 176.519 0.039 0.000 1.085 194 W CA -0.836 56.613 57.345 0.174 0.000 1.187 194 W CB 1.309 30.872 29.460 0.172 0.000 1.417 194 W HN -0.036 nan 8.180 nan 0.000 0.557 195 G N 0.093 108.858 108.800 -0.059 0.000 3.140 195 G HA2 0.489 4.455 3.960 0.009 0.000 0.271 195 G HA3 0.489 4.455 3.960 0.009 0.000 0.271 195 G C -2.411 171.903 174.900 -0.976 0.000 1.370 195 G CA -1.409 43.420 45.100 -0.451 0.000 1.014 195 G HN 0.144 nan 8.290 nan 0.000 0.541 196 P HA -0.200 nan 4.420 nan 0.000 0.216 196 P C 1.542 178.687 177.300 -0.257 0.000 1.154 196 P CA 1.851 64.488 63.100 -0.770 0.000 0.865 196 P CB -0.081 31.417 31.700 -0.338 0.000 0.789 197 H N -1.743 117.235 119.070 -0.155 0.000 2.518 197 H HA -0.022 4.539 4.556 0.009 0.000 0.289 197 H C 0.828 176.173 175.328 0.028 0.000 1.051 197 H CA 1.056 57.076 56.048 -0.046 0.000 1.280 197 H CB -1.020 28.714 29.762 -0.048 0.000 1.380 197 H HN 0.213 nan 8.280 nan 0.000 0.566 198 D N 0.946 121.175 120.400 -0.286 0.000 2.348 198 D HA 0.096 4.741 4.640 0.009 0.000 0.211 198 D C 1.570 177.888 176.300 0.029 0.000 0.998 198 D CA 0.876 54.830 54.000 -0.077 0.000 0.873 198 D CB 0.387 41.188 40.800 0.002 0.000 0.925 198 D HN 0.570 nan 8.370 nan 0.000 0.524 199 G N 2.128 110.992 108.800 0.108 0.000 2.594 199 G HA2 -0.364 3.601 3.960 0.009 0.000 0.297 199 G HA3 -0.364 3.601 3.960 0.009 0.000 0.297 199 G C 0.710 175.721 174.900 0.185 0.000 1.273 199 G CA 0.453 45.666 45.100 0.188 0.000 0.974 199 G HN 0.142 nan 8.290 nan 0.000 0.552 200 D N 0.515 120.963 120.400 0.080 0.000 2.149 200 D HA -0.077 4.568 4.640 0.009 0.000 0.198 200 D C 2.809 179.107 176.300 -0.003 0.000 0.990 200 D CA 2.131 56.147 54.000 0.027 0.000 0.839 200 D CB -0.576 40.228 40.800 0.008 0.000 0.948 200 D HN 0.734 nan 8.370 nan 0.000 0.460 201 A N 1.258 124.057 122.820 -0.036 0.000 1.877 201 A HA -0.068 4.258 4.320 0.009 0.000 0.216 201 A C 2.456 179.939 177.584 -0.169 0.000 1.186 201 A CA 2.176 54.141 52.037 -0.120 0.000 0.620 201 A CB -1.162 17.732 19.000 -0.176 0.000 0.822 201 A HN 0.307 nan 8.150 nan 0.000 0.443 202 G N 0.006 108.750 108.800 -0.093 0.000 2.440 202 G HA2 -0.221 3.744 3.960 0.009 0.000 0.218 202 G HA3 -0.221 3.744 3.960 0.009 0.000 0.218 202 G C 1.534 176.535 174.900 0.169 0.000 1.154 202 G CA 1.191 46.307 45.100 0.027 0.000 0.767 202 G HN 0.489 nan 8.290 nan 0.000 0.552 203 I N -0.076 120.564 120.570 0.117 0.000 2.179 203 I HA -0.147 4.028 4.170 0.009 0.000 0.242 203 I C 3.054 179.198 176.117 0.045 0.000 1.088 203 I CA 0.947 62.258 61.300 0.017 0.000 1.357 203 I CB -0.246 37.684 38.000 -0.117 0.000 1.051 203 I HN 0.077 nan 8.210 nan 0.000 0.409 204 R N 0.853 121.361 120.500 0.014 0.000 2.091 204 R HA -0.198 4.147 4.340 0.009 0.000 0.238 204 R C 2.342 178.661 176.300 0.031 0.000 1.136 204 R CA 1.527 57.638 56.100 0.019 0.000 0.959 204 R CB -0.273 30.018 30.300 -0.015 0.000 0.856 204 R HN 0.382 nan 8.270 nan 0.000 0.437 205 K N 0.176 120.576 120.400 -0.001 0.000 2.026 205 K HA -0.131 4.194 4.320 0.009 0.000 0.208 205 K C 1.715 178.434 176.600 0.197 0.000 1.048 205 K CA 1.463 57.778 56.287 0.048 0.000 0.929 205 K CB -0.059 32.370 32.500 -0.118 0.000 0.713 205 K HN 0.140 nan 8.250 nan 0.000 0.439 206 D N 0.376 120.948 120.400 0.287 0.000 2.178 206 D HA -0.088 4.558 4.640 0.009 0.000 0.202 206 D C 1.767 178.169 176.300 0.170 0.000 0.974 206 D CA 0.971 55.144 54.000 0.288 0.000 0.841 206 D CB 0.004 40.997 40.800 0.321 0.000 0.953 206 D HN 0.196 nan 8.370 nan 0.000 0.478 207 A N 1.055 123.961 122.820 0.144 0.000 1.930 207 A HA 0.000 4.326 4.320 0.009 0.000 0.217 207 A C 2.295 179.894 177.584 0.026 0.000 1.175 207 A CA 1.813 53.940 52.037 0.149 0.000 0.627 207 A CB -0.453 18.671 19.000 0.206 0.000 0.815 207 A HN 0.222 nan 8.150 nan 0.000 0.443 208 A N -0.651 122.180 122.820 0.018 0.000 1.969 208 A HA -0.054 4.272 4.320 0.009 0.000 0.218 208 A C 2.203 179.738 177.584 -0.080 0.000 1.169 208 A CA 1.630 53.630 52.037 -0.062 0.000 0.635 208 A CB -0.509 18.486 19.000 -0.009 0.000 0.810 208 A HN 0.628 nan 8.150 nan 0.000 0.445 209 M N -0.386 119.220 119.600 0.010 0.000 2.175 209 M HA -0.104 4.382 4.480 0.009 0.000 0.264 209 M C 1.737 178.017 176.300 -0.032 0.000 1.063 209 M CA 1.762 57.082 55.300 0.033 0.000 1.119 209 M CB -0.137 32.547 32.600 0.139 0.000 1.377 209 M HN 0.190 nan 8.290 nan 0.000 0.415 210 V N 0.770 120.644 119.914 -0.066 0.000 2.323 210 V HA -0.173 3.952 4.120 0.009 0.000 0.244 210 V C 2.715 178.622 176.094 -0.311 0.000 1.041 210 V CA 1.768 64.005 62.300 -0.105 0.000 1.025 210 V CB -1.277 30.545 31.823 -0.002 0.000 0.656 210 V HN 0.641 nan 8.190 nan 0.000 0.451 211 A N 0.162 122.564 122.820 -0.697 0.000 1.940 211 A HA -0.323 4.002 4.320 0.009 0.000 0.219 211 A C 2.007 179.351 177.584 -0.401 0.000 1.176 211 A CA 2.349 53.775 52.037 -1.020 0.000 0.631 211 A CB -0.714 17.519 19.000 -1.279 0.000 0.814 211 A HN 0.633 nan 8.150 nan 0.000 0.446 212 D N -1.094 119.157 120.400 -0.248 0.000 2.084 212 D HA -0.162 4.483 4.640 0.009 0.000 0.194 212 D C 1.932 178.179 176.300 -0.089 0.000 0.990 212 D CA 1.571 55.495 54.000 -0.127 0.000 0.826 212 D CB -0.152 40.602 40.800 -0.078 0.000 0.971 212 D HN 0.229 nan 8.370 nan 0.000 0.453 213 M N 0.044 119.601 119.600 -0.073 0.000 2.279 213 M HA -0.057 4.428 4.480 0.009 0.000 0.264 213 M C 2.170 178.467 176.300 -0.006 0.000 1.062 213 M CA 0.878 56.162 55.300 -0.027 0.000 1.099 213 M CB -0.800 31.805 32.600 0.009 0.000 1.394 213 M HN 0.051 nan 8.290 nan 0.000 0.426 214 R N 1.002 121.486 120.500 -0.027 0.000 2.075 214 R HA -0.091 4.254 4.340 0.009 0.000 0.232 214 R C 1.864 178.175 176.300 0.018 0.000 1.126 214 R CA 1.480 57.598 56.100 0.029 0.000 0.963 214 R CB -0.397 29.928 30.300 0.042 0.000 0.858 214 R HN 0.264 nan 8.270 nan 0.000 0.435 215 E N 0.720 120.906 120.200 -0.022 0.000 2.077 215 E HA -0.160 4.196 4.350 0.009 0.000 0.193 215 E C 1.747 178.334 176.600 -0.022 0.000 0.989 215 E CA 1.342 57.733 56.400 -0.015 0.000 0.800 215 E CB -0.042 29.639 29.700 -0.031 0.000 0.746 215 E HN 0.442 nan 8.360 nan 0.000 0.452 216 K N -0.372 120.006 120.400 -0.037 0.000 2.228 216 K HA 0.020 4.345 4.320 0.009 0.000 0.202 216 K C 2.081 178.630 176.600 -0.086 0.000 1.051 216 K CA 0.778 57.031 56.287 -0.057 0.000 0.960 216 K CB 0.156 32.618 32.500 -0.064 0.000 0.743 216 K HN 0.091 nan 8.250 nan 0.000 0.458 217 C N 0.108 119.365 119.300 -0.071 0.000 2.674 217 C HA 0.284 4.749 4.460 0.009 0.000 0.276 217 C C 1.022 175.993 174.990 -0.033 0.000 1.300 217 C CA 0.115 59.053 59.018 -0.132 0.000 1.732 217 C CB -0.482 27.206 27.740 -0.087 0.000 2.076 217 C HN 0.701 nan 8.230 nan 0.000 0.548 218 G N 1.470 110.288 108.800 0.030 0.000 2.663 218 G HA2 -0.095 3.871 3.960 0.009 0.000 0.686 218 G HA3 -0.095 3.871 3.960 0.009 0.000 0.686 218 G C -1.783 173.185 174.900 0.114 0.000 1.288 218 G CA -0.086 45.048 45.100 0.058 0.000 0.836 218 G HN 0.008 nan 8.290 nan 0.000 0.584 219 P HA 0.026 nan 4.420 nan 0.000 0.217 219 P C 0.752 178.139 177.300 0.144 0.000 1.151 219 P CA 1.680 64.848 63.100 0.114 0.000 0.828 219 P CB 0.168 31.919 31.700 0.084 0.000 0.788 220 D N -1.024 119.461 120.400 0.141 0.000 2.289 220 D HA -0.006 4.639 4.640 0.009 0.000 0.207 220 D C 0.564 176.959 176.300 0.160 0.000 0.966 220 D CA 0.143 54.233 54.000 0.149 0.000 0.868 220 D CB -0.472 40.384 40.800 0.093 0.000 0.943 220 D HN 0.161 nan 8.370 nan 0.000 0.514 221 F N 1.966 121.923 119.950 0.012 0.000 2.504 221 F HA 0.113 4.644 4.527 0.007 0.000 0.369 221 F C 0.016 175.873 175.800 0.096 0.000 1.082 221 F CA -1.041 56.934 58.000 -0.042 0.000 1.216 221 F CB 0.413 39.395 39.000 -0.031 0.000 1.108 221 F HN -0.177 nan 8.300 nan 0.000 0.554 222 W N 7.420 128.338 121.300 -0.636 0.000 2.202 222 W HA 0.467 5.129 4.660 0.004 0.000 0.332 222 W C -0.809 175.366 176.519 -0.573 0.000 1.263 222 W CA -1.070 55.953 57.345 -0.536 0.000 1.223 222 W CB 0.100 29.209 29.460 -0.585 0.000 1.128 222 W HN 0.317 nan 8.180 nan 0.000 0.573 223 L N 3.536 124.665 121.223 -0.157 0.000 2.408 223 L HA 0.493 4.839 4.340 0.009 0.000 0.268 223 L C -0.536 176.121 176.870 -0.356 0.000 0.986 223 L CA -0.971 53.758 54.840 -0.184 0.000 0.820 223 L CB 1.641 43.685 42.059 -0.026 0.000 1.303 223 L HN 0.221 nan 8.230 nan 0.000 0.411 224 M N 3.601 122.931 119.600 -0.450 0.000 2.631 224 M HA 0.603 5.089 4.480 0.009 0.000 0.288 224 M C -1.159 174.963 176.300 -0.297 0.000 1.260 224 M CA -0.135 54.782 55.300 -0.639 0.000 0.842 224 M CB 2.423 34.139 32.600 -1.475 0.000 1.743 224 M HN 0.277 nan 8.290 nan 0.000 0.461 225 L N 0.913 122.034 121.223 -0.170 0.000 2.362 225 L HA 0.533 4.879 4.340 0.009 0.000 0.275 225 L C -1.074 175.885 176.870 0.148 0.000 0.998 225 L CA -0.627 54.227 54.840 0.023 0.000 0.820 225 L CB 1.772 43.875 42.059 0.075 0.000 1.270 225 L HN 0.645 nan 8.230 nan 0.000 0.415 226 D N 1.983 122.503 120.400 0.201 0.000 2.193 226 D HA 0.229 4.874 4.640 0.009 0.000 0.244 226 D C -0.154 176.323 176.300 0.296 0.000 1.064 226 D CA -0.407 53.780 54.000 0.312 0.000 0.845 226 D CB 2.009 43.027 40.800 0.363 0.000 1.148 226 D HN 0.582 nan 8.370 nan 0.000 0.464 227 C N 3.135 122.633 119.300 0.330 0.000 3.104 227 C HA 0.143 4.608 4.460 0.009 0.000 0.284 227 C C 0.470 175.682 174.990 0.371 0.000 1.326 227 C CA -0.944 58.257 59.018 0.305 0.000 1.725 227 C CB -2.039 25.862 27.740 0.267 0.000 2.156 227 C HN 0.871 nan 8.230 nan 0.000 0.638 228 W N 2.326 123.748 121.300 0.204 0.000 7.736 228 W HA -0.306 4.359 4.660 0.008 0.000 0.423 228 W C 0.958 177.550 176.519 0.122 0.000 1.715 228 W CA 1.004 58.468 57.345 0.198 0.000 1.239 228 W CB -1.347 28.221 29.460 0.180 0.000 2.950 228 W HN 0.621 nan 8.180 nan 0.000 1.655 229 M N -0.391 119.234 119.600 0.042 0.000 2.797 229 M HA -0.406 4.079 4.480 0.009 0.000 0.171 229 M C 1.552 177.840 176.300 -0.019 0.000 0.647 229 M CA 1.618 56.875 55.300 -0.073 0.000 0.598 229 M CB -2.195 30.208 32.600 -0.328 0.000 2.180 229 M HN 0.430 nan 8.290 nan 0.000 0.429 230 S N -1.440 114.316 115.700 0.093 0.000 2.603 230 S HA 0.112 4.588 4.470 0.009 0.000 0.220 230 S C 0.639 175.255 174.600 0.027 0.000 0.967 230 S CA 0.252 58.500 58.200 0.080 0.000 0.920 230 S CB 0.244 63.536 63.200 0.153 0.000 0.773 230 S HN 0.729 nan 8.310 nan 0.000 0.529 231 Q N 0.731 120.554 119.800 0.038 0.000 2.852 231 Q HA 0.603 4.948 4.340 0.009 0.000 0.262 231 Q C -1.492 174.510 176.000 0.005 0.000 1.051 231 Q CA -1.092 54.732 55.803 0.035 0.000 0.894 231 Q CB 0.651 29.512 28.738 0.205 0.000 1.381 231 Q HN 0.483 nan 8.270 nan 0.000 0.501 232 D N -1.872 118.556 120.400 0.048 0.000 2.533 232 D HA 0.279 4.924 4.640 0.009 0.000 0.247 232 D C 0.404 176.731 176.300 0.045 0.000 1.056 232 D CA -0.815 53.192 54.000 0.012 0.000 1.054 232 D CB 0.748 41.555 40.800 0.012 0.000 1.400 232 D HN 0.171 nan 8.370 nan 0.000 0.533 233 V N 0.376 120.292 119.914 0.004 0.000 2.282 233 V HA -0.282 3.843 4.120 0.009 0.000 0.249 233 V C 2.197 178.326 176.094 0.057 0.000 1.057 233 V CA 2.520 64.829 62.300 0.015 0.000 1.032 233 V CB -1.122 30.698 31.823 -0.004 0.000 0.645 233 V HN 0.738 nan 8.190 nan 0.000 0.447 234 N N -0.701 118.039 118.700 0.067 0.000 2.084 234 N HA -0.238 4.508 4.740 0.009 0.000 0.190 234 N C 1.839 177.412 175.510 0.104 0.000 1.030 234 N CA 1.915 55.008 53.050 0.072 0.000 0.849 234 N CB -0.405 38.122 38.487 0.066 0.000 1.012 234 N HN 0.558 nan 8.380 nan 0.000 0.423 235 Y N 0.615 120.931 120.300 0.028 0.000 2.145 235 Y HA -0.076 4.480 4.550 0.010 0.000 0.286 235 Y C 2.289 178.226 175.900 0.062 0.000 1.145 235 Y CA 1.927 60.053 58.100 0.044 0.000 1.148 235 Y CB -0.753 37.734 38.460 0.045 0.000 0.981 235 Y HN 0.187 nan 8.280 nan 0.000 0.507 236 A N -0.930 122.001 122.820 0.185 0.000 1.940 236 A HA -0.200 4.125 4.320 0.009 0.000 0.219 236 A C 2.214 179.835 177.584 0.062 0.000 1.176 236 A CA 2.293 54.402 52.037 0.119 0.000 0.631 236 A CB -1.295 17.783 19.000 0.130 0.000 0.814 236 A HN 0.517 nan 8.150 nan 0.000 0.446 237 T N -0.096 114.501 114.554 0.072 0.000 2.737 237 T HA -0.116 4.239 4.350 0.009 0.000 0.265 237 T C 1.938 176.717 174.700 0.132 0.000 1.038 237 T CA 1.711 63.884 62.100 0.121 0.000 1.144 237 T CB -0.178 68.747 68.868 0.096 0.000 0.866 237 T HN 0.559 nan 8.240 nan 0.000 0.434 238 K N 0.494 120.895 120.400 0.001 0.000 2.057 238 K HA -0.010 4.316 4.320 0.009 0.000 0.207 238 K C 2.189 178.754 176.600 -0.058 0.000 1.049 238 K CA 0.874 57.133 56.287 -0.047 0.000 0.931 238 K CB -0.347 32.077 32.500 -0.127 0.000 0.714 238 K HN 0.120 nan 8.250 nan 0.000 0.440 239 L N 1.121 122.249 121.223 -0.158 0.000 2.046 239 L HA -0.106 4.239 4.340 0.009 0.000 0.208 239 L C 2.189 179.061 176.870 0.003 0.000 1.077 239 L CA 1.760 56.531 54.840 -0.115 0.000 0.747 239 L CB -0.713 41.251 42.059 -0.158 0.000 0.896 239 L HN 0.125 nan 8.230 nan 0.000 0.432 240 A N -1.295 121.539 122.820 0.024 0.000 1.883 240 A HA -0.268 4.058 4.320 0.009 0.000 0.217 240 A C 2.267 179.819 177.584 -0.055 0.000 1.186 240 A CA 1.892 53.929 52.037 0.000 0.000 0.624 240 A CB -1.089 17.906 19.000 -0.008 0.000 0.822 240 A HN 0.684 nan 8.150 nan 0.000 0.444 241 H N -0.845 118.209 119.070 -0.027 0.000 2.457 241 H HA 0.013 4.575 4.556 0.009 0.000 0.294 241 H C 2.412 177.704 175.328 -0.060 0.000 1.064 241 H CA 1.186 57.208 56.048 -0.043 0.000 1.330 241 H CB -0.083 29.655 29.762 -0.041 0.000 1.395 241 H HN 0.560 nan 8.280 nan 0.000 0.541 242 A N 0.061 122.919 122.820 0.064 0.000 2.014 242 A HA -0.086 4.240 4.320 0.009 0.000 0.218 242 A C 2.406 180.014 177.584 0.040 0.000 1.163 242 A CA 0.904 52.967 52.037 0.042 0.000 0.652 242 A CB -0.457 18.577 19.000 0.056 0.000 0.808 242 A HN 0.435 nan 8.150 nan 0.000 0.449 243 C N -1.159 118.172 119.300 0.051 0.000 2.799 243 C HA 0.438 4.904 4.460 0.009 0.000 0.267 243 C C 2.924 177.872 174.990 -0.071 0.000 1.257 243 C CA -0.239 58.858 59.018 0.132 0.000 1.702 243 C CB -1.003 26.836 27.740 0.165 0.000 1.934 243 C HN 0.701 nan 8.230 nan 0.000 0.594 244 A N 2.508 125.233 122.820 -0.159 0.000 1.908 244 A HA -0.125 4.200 4.320 0.009 0.000 0.218 244 A C 0.091 177.508 177.584 -0.279 0.000 1.181 244 A CA 1.796 53.720 52.037 -0.188 0.000 0.627 244 A CB -1.731 17.159 19.000 -0.182 0.000 0.818 244 A HN 0.435 nan 8.150 nan 0.000 0.445 245 P HA -0.109 nan 4.420 nan 0.000 0.221 245 P C 0.251 177.192 177.300 -0.599 0.000 1.145 245 P CA 0.861 63.583 63.100 -0.631 0.000 0.795 245 P CB -0.113 31.051 31.700 -0.894 0.000 0.775 246 F N -2.348 117.602 119.950 0.000 0.000 2.647 246 F HA 0.307 4.839 4.527 0.008 0.000 0.300 246 F C 0.676 176.474 175.800 -0.004 0.000 1.106 246 F CA -1.028 56.975 58.000 0.005 0.000 1.313 246 F CB -1.522 37.484 39.000 0.010 0.000 1.007 246 F HN -0.162 nan 8.300 nan 0.000 0.536 247 N N 1.549 120.271 118.700 0.036 0.000 2.714 247 N HA -0.255 4.490 4.740 0.009 0.000 0.253 247 N C -0.482 175.033 175.510 0.008 0.000 1.024 247 N CA 0.032 53.088 53.050 0.010 0.000 0.726 247 N CB -1.193 37.310 38.487 0.026 0.000 0.908 247 N HN 0.326 nan 8.380 nan 0.000 0.542 248 L N 0.742 121.971 121.223 0.010 0.000 2.462 248 L HA 0.131 4.476 4.340 0.009 0.000 0.272 248 L C 1.638 178.454 176.870 -0.089 0.000 1.166 248 L CA 0.648 55.471 54.840 -0.028 0.000 0.880 248 L CB 0.445 42.506 42.059 0.004 0.000 1.142 248 L HN 0.358 nan 8.230 nan 0.000 0.473 249 K N 4.327 124.615 120.400 -0.188 0.000 2.002 249 K HA -0.058 4.268 4.320 0.009 0.000 0.209 249 K C -0.451 176.150 176.600 0.000 0.000 1.048 249 K CA 1.704 57.865 56.287 -0.209 0.000 0.930 249 K CB 0.083 32.310 32.500 -0.455 0.000 0.714 249 K HN 0.769 nan 8.250 nan 0.000 0.438 250 W N -0.921 120.301 121.300 -0.130 0.000 3.074 250 W HA 0.475 5.139 4.660 0.008 0.000 0.332 250 W C -1.926 174.584 176.519 -0.015 0.000 1.253 250 W CA -1.297 56.004 57.345 -0.073 0.000 1.180 250 W CB 0.400 29.813 29.460 -0.078 0.000 1.445 250 W HN -0.182 nan 8.180 nan 0.000 0.573 251 I N 2.709 123.533 120.570 0.423 0.000 2.410 251 I HA 0.333 4.508 4.170 0.009 0.000 0.286 251 I C -0.572 175.808 176.117 0.439 0.000 1.009 251 I CA -0.673 60.825 61.300 0.331 0.000 1.111 251 I CB 1.267 39.387 38.000 0.199 0.000 1.262 251 I HN 0.690 nan 8.210 nan 0.000 0.443 252 E N 6.671 127.165 120.200 0.489 0.000 2.204 252 E HA 0.158 4.513 4.350 0.009 0.000 0.276 252 E C -0.123 176.694 176.600 0.362 0.000 0.974 252 E CA -0.471 56.190 56.400 0.434 0.000 0.815 252 E CB 1.056 31.097 29.700 0.569 0.000 1.119 252 E HN 0.648 nan 8.360 nan 0.000 0.393 253 E N 2.881 123.287 120.200 0.343 0.000 2.149 253 E HA -0.301 4.054 4.350 0.009 0.000 0.191 253 E C -0.048 176.740 176.600 0.315 0.000 1.384 253 E CA 0.176 56.796 56.400 0.366 0.000 0.698 253 E CB -1.223 28.659 29.700 0.305 0.000 1.086 253 E HN 0.679 nan 8.360 nan 0.000 0.338 254 C N 0.725 120.207 119.300 0.303 0.000 2.432 254 C HA 0.039 4.505 4.460 0.009 0.000 0.280 254 C C 1.126 176.129 174.990 0.021 0.000 1.353 254 C CA 0.294 59.409 59.018 0.161 0.000 1.766 254 C CB -0.689 27.129 27.740 0.129 0.000 1.924 254 C HN 0.377 nan 8.230 nan 0.000 0.509 255 L N -0.877 120.287 121.223 -0.100 0.000 2.333 255 L HA 0.468 4.814 4.340 0.009 0.000 0.263 255 L C -2.651 174.156 176.870 -0.105 0.000 1.014 255 L CA -2.170 52.531 54.840 -0.232 0.000 0.820 255 L CB 0.654 42.359 42.059 -0.590 0.000 1.352 255 L HN -0.375 nan 8.230 nan 0.000 0.421 256 P HA 0.011 nan 4.420 nan 0.000 0.267 256 P C -1.926 175.290 177.300 -0.139 0.000 1.201 256 P CA -0.783 62.206 63.100 -0.185 0.000 0.775 256 P CB 0.111 31.690 31.700 -0.202 0.000 0.854 257 P HA -0.212 nan 4.420 nan 0.000 0.217 257 P C 0.832 177.874 177.300 -0.429 0.000 1.148 257 P CA 1.767 64.615 63.100 -0.420 0.000 0.828 257 P CB 0.031 31.265 31.700 -0.776 0.000 0.783 258 Q N -0.213 119.375 119.800 -0.353 0.000 2.369 258 Q HA -0.046 4.299 4.340 0.009 0.000 0.206 258 Q C 1.354 177.139 176.000 -0.358 0.000 0.963 258 Q CA 0.810 56.400 55.803 -0.354 0.000 0.894 258 Q CB -0.815 27.825 28.738 -0.164 0.000 0.965 258 Q HN 0.494 nan 8.270 nan 0.000 0.475 259 Q N 0.164 119.812 119.800 -0.254 0.000 3.179 259 Q HA 0.028 4.374 4.340 0.009 0.000 0.328 259 Q C -0.074 175.921 176.000 -0.009 0.000 1.336 259 Q CA -0.209 55.511 55.803 -0.137 0.000 0.939 259 Q CB -0.111 28.522 28.738 -0.174 0.000 1.658 259 Q HN 0.423 nan 8.270 nan 0.000 0.486 260 Y N 0.461 120.866 120.300 0.174 0.000 2.128 260 Y HA -0.273 4.282 4.550 0.009 0.000 0.284 260 Y C 1.841 177.823 175.900 0.138 0.000 1.154 260 Y CA 1.388 59.602 58.100 0.190 0.000 1.149 260 Y CB -0.008 38.504 38.460 0.087 0.000 0.976 260 Y HN 0.359 nan 8.280 nan 0.000 0.505 261 E N -0.395 119.944 120.200 0.231 0.000 2.118 261 E HA -0.150 4.205 4.350 0.009 0.000 0.195 261 E C 2.533 179.184 176.600 0.085 0.000 0.992 261 E CA 1.270 57.749 56.400 0.131 0.000 0.804 261 E CB -0.751 29.001 29.700 0.086 0.000 0.741 261 E HN 0.508 nan 8.360 nan 0.000 0.458 262 G N -0.479 108.341 108.800 0.032 0.000 2.402 262 G HA2 -0.263 3.702 3.960 0.009 0.000 0.216 262 G HA3 -0.263 3.702 3.960 0.009 0.000 0.216 262 G C 1.225 176.099 174.900 -0.044 0.000 1.162 262 G CA 0.575 45.644 45.100 -0.052 0.000 0.777 262 G HN 0.263 nan 8.290 nan 0.000 0.539 263 Y N 0.376 120.703 120.300 0.045 0.000 2.224 263 Y HA -0.102 4.453 4.550 0.009 0.000 0.289 263 Y C 3.008 178.938 175.900 0.051 0.000 1.146 263 Y CA 1.580 59.710 58.100 0.050 0.000 1.182 263 Y CB -0.050 38.444 38.460 0.056 0.000 0.983 263 Y HN 0.097 nan 8.280 nan 0.000 0.524 264 R N 0.814 121.441 120.500 0.212 0.000 2.083 264 R HA -0.246 4.099 4.340 0.009 0.000 0.237 264 R C 2.205 178.561 176.300 0.094 0.000 1.137 264 R CA 2.076 58.255 56.100 0.130 0.000 0.951 264 R CB -0.327 30.034 30.300 0.102 0.000 0.851 264 R HN 0.450 nan 8.270 nan 0.000 0.434 265 E N 0.097 120.342 120.200 0.076 0.000 2.072 265 E HA -0.210 4.145 4.350 0.009 0.000 0.191 265 E C 2.007 178.643 176.600 0.060 0.000 0.985 265 E CA 1.117 57.550 56.400 0.054 0.000 0.801 265 E CB -0.108 29.613 29.700 0.034 0.000 0.750 265 E HN 0.307 nan 8.360 nan 0.000 0.452 266 L N 1.574 122.836 121.223 0.065 0.000 2.046 266 L HA -0.161 4.184 4.340 0.009 0.000 0.208 266 L C 2.266 179.194 176.870 0.096 0.000 1.077 266 L CA 2.014 56.900 54.840 0.076 0.000 0.747 266 L CB -0.577 41.523 42.059 0.068 0.000 0.896 266 L HN 0.011 nan 8.230 nan 0.000 0.432 267 K N -0.051 120.415 120.400 0.110 0.000 2.097 267 K HA -0.155 4.171 4.320 0.009 0.000 0.206 267 K C 2.189 178.828 176.600 0.065 0.000 1.049 267 K CA 1.618 57.959 56.287 0.089 0.000 0.933 267 K CB -0.222 32.330 32.500 0.086 0.000 0.717 267 K HN 0.340 nan 8.250 nan 0.000 0.442 268 R N -0.002 120.536 120.500 0.063 0.000 2.092 268 R HA 0.017 4.362 4.340 0.009 0.000 0.231 268 R C 1.366 177.704 176.300 0.063 0.000 1.119 268 R CA 1.380 57.512 56.100 0.053 0.000 0.970 268 R CB -0.268 30.060 30.300 0.046 0.000 0.864 268 R HN 0.268 nan 8.270 nan 0.000 0.440 269 N N 0.510 119.257 118.700 0.079 0.000 2.467 269 N HA 0.043 4.788 4.740 0.009 0.000 0.184 269 N C 0.057 175.671 175.510 0.174 0.000 1.106 269 N CA 0.325 53.447 53.050 0.119 0.000 0.892 269 N CB 0.185 38.738 38.487 0.109 0.000 0.969 269 N HN 0.130 nan 8.380 nan 0.000 0.454 270 A N 1.971 124.842 122.820 0.086 0.000 2.483 270 A HA 0.312 4.638 4.320 0.009 0.000 0.238 270 A C -2.054 175.475 177.584 -0.091 0.000 1.070 270 A CA -0.759 51.278 52.037 -0.001 0.000 0.770 270 A CB -0.344 18.662 19.000 0.009 0.000 1.008 270 A HN -0.005 nan 8.150 nan 0.000 0.497 271 P HA 0.255 nan 4.420 nan 0.000 0.268 271 P C -0.109 177.118 177.300 -0.121 0.000 1.204 271 P CA 0.416 63.329 63.100 -0.312 0.000 0.768 271 P CB 0.544 31.992 31.700 -0.420 0.000 0.842 272 A N 3.342 126.123 122.820 -0.065 0.000 2.567 272 A HA 0.359 4.684 4.320 0.009 0.000 0.240 272 A C 1.659 179.217 177.584 -0.044 0.000 1.053 272 A CA 0.947 52.963 52.037 -0.035 0.000 0.755 272 A CB -1.387 17.602 19.000 -0.019 0.000 0.978 272 A HN 0.894 nan 8.150 nan 0.000 0.507 273 G N 1.296 110.076 108.800 -0.033 0.000 2.284 273 G HA2 -0.278 3.687 3.960 0.009 0.000 0.247 273 G HA3 -0.278 3.687 3.960 0.009 0.000 0.247 273 G C 0.440 175.318 174.900 -0.037 0.000 1.012 273 G CA 0.527 45.607 45.100 -0.034 0.000 0.618 273 G HN 1.165 nan 8.290 nan 0.000 0.521 274 M N 1.939 121.514 119.600 -0.042 0.000 2.185 274 M HA 0.683 5.168 4.480 0.009 0.000 0.357 274 M C 0.629 176.937 176.300 0.012 0.000 1.260 274 M CA -0.220 55.065 55.300 -0.024 0.000 1.124 274 M CB 0.428 32.997 32.600 -0.051 0.000 1.600 274 M HN 0.261 nan 8.290 nan 0.000 0.467 275 M N 3.953 123.588 119.600 0.059 0.000 2.342 275 M HA 0.456 4.941 4.480 0.009 0.000 0.332 275 M C -0.972 175.398 176.300 0.117 0.000 1.166 275 M CA -0.855 54.488 55.300 0.071 0.000 1.086 275 M CB 1.623 34.261 32.600 0.063 0.000 1.541 275 M HN 0.389 nan 8.290 nan 0.000 0.462 276 V N 1.233 121.186 119.914 0.065 0.000 2.448 276 V HA 0.611 4.736 4.120 0.009 0.000 0.295 276 V C 0.058 176.153 176.094 0.002 0.000 1.025 276 V CA -0.571 61.788 62.300 0.097 0.000 0.859 276 V CB 1.698 33.598 31.823 0.128 0.000 0.988 276 V HN 1.018 nan 8.190 nan 0.000 0.431 277 T N 1.063 115.613 114.554 -0.006 0.000 2.907 277 T HA 0.902 5.258 4.350 0.009 0.000 0.290 277 T C -0.482 174.185 174.700 -0.055 0.000 1.066 277 T CA -0.566 61.450 62.100 -0.140 0.000 1.012 277 T CB 2.207 70.831 68.868 -0.408 0.000 1.184 277 T HN 0.885 nan 8.240 nan 0.000 0.522 278 S N -1.795 113.839 115.700 -0.109 0.000 2.683 278 S HA 0.627 5.103 4.470 0.009 0.000 0.264 278 S C 0.318 174.922 174.600 0.006 0.000 1.066 278 S CA 0.470 58.637 58.200 -0.055 0.000 0.846 278 S CB 0.705 63.682 63.200 -0.370 0.000 1.114 278 S HN 2.428 nan 8.310 nan 0.000 0.476 279 G N 1.253 110.158 108.800 0.176 0.000 2.480 279 G HA2 -0.166 3.799 3.960 0.009 0.000 0.193 279 G HA3 -0.166 3.799 3.960 0.009 0.000 0.193 279 G C 0.666 175.811 174.900 0.409 0.000 1.004 279 G CA 1.012 46.305 45.100 0.322 0.000 0.696 279 G HN 1.018 nan 8.290 nan 0.000 0.478 280 E N 0.021 120.370 120.200 0.249 0.000 2.204 280 E HA -0.140 4.215 4.350 0.009 0.000 0.195 280 E C 1.455 178.103 176.600 0.079 0.000 0.990 280 E CA 1.229 57.699 56.400 0.116 0.000 0.821 280 E CB -0.332 29.334 29.700 -0.057 0.000 0.750 280 E HN 0.567 nan 8.360 nan 0.000 0.477 281 H N -0.286 118.892 119.070 0.180 0.000 2.586 281 H HA 0.196 4.757 4.556 0.009 0.000 0.273 281 H C 0.095 175.358 175.328 -0.109 0.000 0.997 281 H CA -0.008 56.043 56.048 0.005 0.000 1.177 281 H CB 0.209 29.845 29.762 -0.210 0.000 1.471 281 H HN 0.226 nan 8.280 nan 0.000 0.538 282 H N 0.085 119.200 119.070 0.074 0.000 2.505 282 H HA 0.446 5.007 4.556 0.009 0.000 0.351 282 H C 0.566 175.953 175.328 0.098 0.000 1.151 282 H CA 0.038 56.009 56.048 -0.129 0.000 1.339 282 H CB 1.955 31.303 29.762 -0.690 0.000 1.483 282 H HN 0.305 nan 8.280 nan 0.000 0.558 283 G N -0.118 108.799 108.800 0.195 0.000 2.659 283 G HA2 0.474 4.439 3.960 0.009 0.000 0.296 283 G HA3 0.474 4.439 3.960 0.009 0.000 0.296 283 G C -0.825 174.245 174.900 0.283 0.000 1.369 283 G CA -0.258 45.038 45.100 0.327 0.000 0.937 283 G HN 0.922 nan 8.290 nan 0.000 0.485 284 T N -1.530 113.217 114.554 0.320 0.000 0.541 284 T HA -0.187 4.169 4.350 0.009 0.000 0.774 284 T C 0.707 175.606 174.700 0.331 0.000 0.992 284 T CA 0.432 62.674 62.100 0.237 0.000 4.077 284 T CB -0.879 68.064 68.868 0.126 0.000 2.303 284 T HN 1.804 nan 8.240 nan 0.000 0.398 285 L N 2.081 123.442 121.223 0.229 0.000 2.042 285 L HA 0.005 4.350 4.340 0.009 0.000 0.210 285 L C 2.748 179.722 176.870 0.174 0.000 1.076 285 L CA 2.362 57.323 54.840 0.201 0.000 0.749 285 L CB -0.932 41.188 42.059 0.102 0.000 0.893 285 L HN 0.868 nan 8.230 nan 0.000 0.432 286 Q N -0.725 119.138 119.800 0.105 0.000 2.135 286 Q HA -0.148 4.197 4.340 0.009 0.000 0.204 286 Q C 2.349 178.353 176.000 0.007 0.000 0.981 286 Q CA 1.972 57.799 55.803 0.041 0.000 0.856 286 Q CB -0.535 28.213 28.738 0.017 0.000 0.902 286 Q HN 0.515 nan 8.270 nan 0.000 0.425 287 S N -0.229 115.494 115.700 0.038 0.000 2.383 287 S HA -0.063 4.412 4.470 0.009 0.000 0.227 287 S C 1.409 175.905 174.600 -0.172 0.000 1.026 287 S CA 0.857 59.035 58.200 -0.036 0.000 0.981 287 S CB -0.269 62.951 63.200 0.034 0.000 0.818 287 S HN 0.309 nan 8.310 nan 0.000 0.472 288 F N 1.762 121.701 119.950 -0.018 0.000 2.407 288 F HA 0.073 4.605 4.527 0.009 0.000 0.299 288 F C 2.520 178.254 175.800 -0.110 0.000 1.097 288 F CA 0.527 58.481 58.000 -0.077 0.000 1.422 288 F CB -0.157 38.813 39.000 -0.049 0.000 1.067 288 F HN 0.053 nan 8.300 nan 0.000 0.539 289 R N 0.520 121.041 120.500 0.035 0.000 2.066 289 R HA -0.105 4.240 4.340 0.009 0.000 0.232 289 R C 1.844 178.071 176.300 -0.121 0.000 1.131 289 R CA 2.103 58.184 56.100 -0.032 0.000 0.955 289 R CB -1.028 29.251 30.300 -0.034 0.000 0.851 289 R HN 0.160 nan 8.270 nan 0.000 0.432 290 T N 2.417 116.833 114.554 -0.230 0.000 2.746 290 T HA -0.156 4.200 4.350 0.009 0.000 0.267 290 T C 1.791 176.258 174.700 -0.389 0.000 1.039 290 T CA 1.325 63.172 62.100 -0.423 0.000 1.142 290 T CB -0.294 68.091 68.868 -0.804 0.000 0.866 290 T HN 0.150 nan 8.240 nan 0.000 0.444 291 L N 1.509 122.554 121.223 -0.296 0.000 2.017 291 L HA 0.105 4.451 4.340 0.009 0.000 0.208 291 L C 2.638 179.441 176.870 -0.111 0.000 1.073 291 L CA 1.863 56.618 54.840 -0.141 0.000 0.745 291 L CB -1.105 40.735 42.059 -0.366 0.000 0.894 291 L HN 0.225 nan 8.230 nan 0.000 0.432 292 A N -0.874 121.893 122.820 -0.087 0.000 1.940 292 A HA -0.242 4.083 4.320 0.009 0.000 0.219 292 A C 2.139 179.690 177.584 -0.055 0.000 1.176 292 A CA 1.860 53.862 52.037 -0.058 0.000 0.631 292 A CB -0.686 18.293 19.000 -0.036 0.000 0.814 292 A HN 0.625 nan 8.150 nan 0.000 0.446 293 E N -0.483 119.678 120.200 -0.066 0.000 2.472 293 E HA -0.099 4.256 4.350 0.009 0.000 0.200 293 E C 1.857 178.443 176.600 -0.024 0.000 1.046 293 E CA 1.087 57.456 56.400 -0.051 0.000 0.871 293 E CB -0.241 29.418 29.700 -0.068 0.000 0.806 293 E HN 0.888 nan 8.360 nan 0.000 0.533 294 T N -3.303 111.247 114.554 -0.007 0.000 3.035 294 T HA 0.066 4.421 4.350 0.009 0.000 0.268 294 T C 1.650 176.373 174.700 0.038 0.000 1.109 294 T CA 0.693 62.821 62.100 0.048 0.000 1.119 294 T CB 0.278 69.215 68.868 0.114 0.000 0.900 294 T HN 0.263 nan 8.240 nan 0.000 0.503 295 G N 1.988 110.791 108.800 0.005 0.000 2.176 295 G HA2 -0.216 3.749 3.960 0.009 0.000 0.232 295 G HA3 -0.216 3.749 3.960 0.009 0.000 0.232 295 G C 0.178 175.075 174.900 -0.005 0.000 0.986 295 G CA -0.187 44.914 45.100 0.002 0.000 0.643 295 G HN 1.070 nan 8.290 nan 0.000 0.522 296 I N -1.290 119.270 120.570 -0.017 0.000 2.872 296 I HA 0.261 4.436 4.170 0.009 0.000 0.291 296 I C 1.137 177.217 176.117 -0.062 0.000 1.216 296 I CA 0.265 61.542 61.300 -0.038 0.000 1.424 296 I CB 0.410 38.349 38.000 -0.103 0.000 1.351 296 I HN -0.020 nan 8.210 nan 0.000 0.592 297 D N 4.789 125.149 120.400 -0.067 0.000 2.123 297 D HA 0.109 4.754 4.640 0.009 0.000 0.200 297 D C 0.560 176.783 176.300 -0.129 0.000 0.976 297 D CA 1.675 55.624 54.000 -0.085 0.000 0.831 297 D CB 0.296 41.053 40.800 -0.073 0.000 0.974 297 D HN 0.484 nan 8.370 nan 0.000 0.469 298 I N 0.824 121.285 120.570 -0.182 0.000 2.533 298 I HA 0.218 4.393 4.170 0.009 0.000 0.290 298 I C -0.411 175.597 176.117 -0.182 0.000 1.056 298 I CA -0.501 60.668 61.300 -0.219 0.000 1.057 298 I CB 2.457 40.241 38.000 -0.360 0.000 1.240 298 I HN -0.306 nan 8.210 nan 0.000 0.423 299 M N 5.397 124.928 119.600 -0.116 0.000 2.264 299 M HA 0.385 4.871 4.480 0.009 0.000 0.352 299 M C -0.639 175.659 176.300 -0.004 0.000 1.173 299 M CA -0.353 54.936 55.300 -0.018 0.000 1.075 299 M CB 1.412 34.057 32.600 0.075 0.000 1.621 299 M HN 0.492 nan 8.290 nan 0.000 0.457 300 Q N 3.321 123.175 119.800 0.091 0.000 2.943 300 Q HA 0.308 4.653 4.340 0.009 0.000 0.327 300 Q C -2.443 173.668 176.000 0.184 0.000 0.937 300 Q CA -1.709 54.157 55.803 0.105 0.000 0.914 300 Q CB 0.672 29.476 28.738 0.110 0.000 1.339 300 Q HN 0.350 nan 8.270 nan 0.000 0.417 301 P HA -0.060 nan 4.420 nan 0.000 0.271 301 P C -0.629 176.720 177.300 0.082 0.000 1.218 301 P CA 0.046 63.239 63.100 0.155 0.000 0.780 301 P CB 1.188 32.764 31.700 -0.207 0.000 0.901 302 D N 2.051 122.484 120.400 0.056 0.000 2.280 302 D HA 0.063 4.709 4.640 0.009 0.000 0.243 302 D C 1.341 177.615 176.300 -0.044 0.000 1.129 302 D CA -0.501 53.417 54.000 -0.136 0.000 0.848 302 D CB 1.485 41.840 40.800 -0.742 0.000 1.107 302 D HN -0.026 nan 8.370 nan 0.000 0.471 303 V N 4.002 123.907 119.914 -0.015 0.000 2.453 303 V HA -0.162 3.963 4.120 0.009 0.000 0.252 303 V C 2.248 178.351 176.094 0.015 0.000 1.068 303 V CA 2.094 64.407 62.300 0.022 0.000 1.070 303 V CB -0.504 31.349 31.823 0.049 0.000 0.664 303 V HN 0.748 nan 8.190 nan 0.000 0.461 304 G N -2.308 106.471 108.800 -0.036 0.000 2.985 304 G HA2 -0.067 3.899 3.960 0.009 0.000 0.209 304 G HA3 -0.067 3.899 3.960 0.009 0.000 0.209 304 G C 0.949 176.051 174.900 0.336 0.000 1.165 304 G CA 0.051 45.171 45.100 0.034 0.000 0.776 304 G HN 0.564 nan 8.290 nan 0.000 0.541 305 W N -0.697 120.668 121.300 0.109 0.000 2.904 305 W HA 0.189 4.855 4.660 0.010 0.000 0.265 305 W C 2.271 178.868 176.519 0.130 0.000 1.138 305 W CA -0.449 56.961 57.345 0.107 0.000 1.455 305 W CB -1.241 28.275 29.460 0.094 0.000 0.924 305 W HN 0.251 nan 8.180 nan 0.000 0.619 306 C N -0.115 119.397 119.300 0.353 0.000 2.481 306 C HA 0.553 5.019 4.460 0.009 0.000 0.275 306 C C 1.926 177.076 174.990 0.266 0.000 1.419 306 C CA 1.107 60.325 59.018 0.334 0.000 1.773 306 C CB -0.819 27.053 27.740 0.221 0.000 1.862 306 C HN 0.500 nan 8.230 nan 0.000 0.530 307 G N -1.062 107.876 108.800 0.230 0.000 2.613 307 G HA2 0.460 4.426 3.960 0.009 0.000 0.199 307 G HA3 0.460 4.426 3.960 0.009 0.000 0.199 307 G C 0.629 175.699 174.900 0.283 0.000 0.991 307 G CA 0.436 45.691 45.100 0.259 0.000 0.756 307 G HN 2.209 nan 8.290 nan 0.000 0.515 308 G N -1.090 107.810 108.800 0.168 0.000 2.434 308 G HA2 0.249 4.214 3.960 0.009 0.000 0.671 308 G HA3 0.249 4.214 3.960 0.009 0.000 0.671 308 G C 0.471 175.410 174.900 0.065 0.000 1.280 308 G CA -0.027 45.144 45.100 0.118 0.000 0.975 308 G HN 1.416 nan 8.290 nan 0.000 0.510 309 L N 0.202 121.472 121.223 0.078 0.000 2.083 309 L HA 0.107 4.452 4.340 0.009 0.000 0.209 309 L C 2.933 179.780 176.870 -0.038 0.000 1.083 309 L CA 3.513 58.350 54.840 -0.004 0.000 0.752 309 L CB -0.994 40.979 42.059 -0.143 0.000 0.899 309 L HN 0.820 nan 8.230 nan 0.000 0.433 310 T N -0.971 113.597 114.554 0.024 0.000 2.720 310 T HA -0.187 4.169 4.350 0.009 0.000 0.268 310 T C 1.709 176.354 174.700 -0.092 0.000 1.037 310 T CA 2.080 64.160 62.100 -0.034 0.000 1.144 310 T CB -0.496 68.169 68.868 -0.338 0.000 0.864 310 T HN 0.453 nan 8.240 nan 0.000 0.444 311 T N 2.127 116.625 114.554 -0.094 0.000 2.812 311 T HA 0.029 4.384 4.350 0.009 0.000 0.264 311 T C 1.905 176.571 174.700 -0.058 0.000 1.042 311 T CA 0.683 62.786 62.100 0.005 0.000 1.140 311 T CB -0.455 68.480 68.868 0.112 0.000 0.870 311 T HN 0.130 nan 8.240 nan 0.000 0.445 312 L N 1.717 122.910 121.223 -0.049 0.000 2.043 312 L HA -0.086 4.259 4.340 0.009 0.000 0.212 312 L C 2.373 179.194 176.870 -0.082 0.000 1.075 312 L CA 1.598 56.400 54.840 -0.065 0.000 0.752 312 L CB -0.784 41.303 42.059 0.046 0.000 0.891 312 L HN 0.083 nan 8.230 nan 0.000 0.432 313 V N -0.243 119.661 119.914 -0.015 0.000 2.407 313 V HA -0.288 3.838 4.120 0.009 0.000 0.248 313 V C 2.483 178.461 176.094 -0.192 0.000 1.055 313 V CA 2.078 64.335 62.300 -0.072 0.000 1.049 313 V CB -0.777 31.057 31.823 0.020 0.000 0.662 313 V HN 0.534 nan 8.190 nan 0.000 0.455 314 E N -0.006 120.121 120.200 -0.122 0.000 2.072 314 E HA -0.142 4.213 4.350 0.009 0.000 0.191 314 E C 2.188 178.687 176.600 -0.167 0.000 0.985 314 E CA 1.316 57.649 56.400 -0.112 0.000 0.801 314 E CB -0.188 29.485 29.700 -0.046 0.000 0.750 314 E HN 0.558 nan 8.360 nan 0.000 0.452 315 I N 1.311 121.749 120.570 -0.220 0.000 2.286 315 I HA -0.255 3.920 4.170 0.009 0.000 0.248 315 I C 2.563 178.497 176.117 -0.306 0.000 1.115 315 I CA 0.830 61.960 61.300 -0.283 0.000 1.392 315 I CB -0.315 37.388 38.000 -0.495 0.000 1.065 315 I HN 0.076 nan 8.210 nan 0.000 0.418 316 A N 0.911 123.477 122.820 -0.424 0.000 1.883 316 A HA -0.201 4.124 4.320 0.009 0.000 0.217 316 A C 2.570 179.909 177.584 -0.409 0.000 1.186 316 A CA 1.998 53.685 52.037 -0.584 0.000 0.624 316 A CB -0.882 17.318 19.000 -1.334 0.000 0.822 316 A HN 0.428 nan 8.150 nan 0.000 0.444 317 A N -0.469 122.151 122.820 -0.334 0.000 1.902 317 A HA -0.043 4.283 4.320 0.009 0.000 0.217 317 A C 2.142 179.634 177.584 -0.153 0.000 1.181 317 A CA 1.789 53.700 52.037 -0.210 0.000 0.623 317 A CB -0.676 18.232 19.000 -0.153 0.000 0.818 317 A HN 0.806 nan 8.150 nan 0.000 0.443 318 L N -0.075 121.063 121.223 -0.141 0.000 2.012 318 L HA -0.117 4.229 4.340 0.009 0.000 0.210 318 L C 2.606 179.417 176.870 -0.100 0.000 1.073 318 L CA 2.496 57.277 54.840 -0.098 0.000 0.748 318 L CB -0.929 41.085 42.059 -0.074 0.000 0.891 318 L HN 0.332 nan 8.230 nan 0.000 0.431 319 A N -0.715 122.028 122.820 -0.130 0.000 1.930 319 A HA -0.240 4.085 4.320 0.009 0.000 0.217 319 A C 2.469 179.985 177.584 -0.112 0.000 1.175 319 A CA 1.839 53.805 52.037 -0.118 0.000 0.627 319 A CB -0.645 18.269 19.000 -0.143 0.000 0.815 319 A HN 0.534 nan 8.150 nan 0.000 0.443 320 K N 0.473 120.792 120.400 -0.134 0.000 2.097 320 K HA -0.150 4.175 4.320 0.009 0.000 0.206 320 K C 2.218 178.770 176.600 -0.080 0.000 1.049 320 K CA 1.701 57.922 56.287 -0.110 0.000 0.933 320 K CB -0.184 32.239 32.500 -0.128 0.000 0.717 320 K HN 0.613 nan 8.250 nan 0.000 0.442 321 S N 0.302 115.955 115.700 -0.078 0.000 2.423 321 S HA -0.104 4.372 4.470 0.009 0.000 0.231 321 S C 1.584 176.154 174.600 -0.049 0.000 1.014 321 S CA 0.662 58.827 58.200 -0.057 0.000 0.965 321 S CB -0.183 62.984 63.200 -0.054 0.000 0.785 321 S HN 0.345 nan 8.310 nan 0.000 0.495 322 R N 0.641 121.108 120.500 -0.055 0.000 2.359 322 R HA 0.329 4.674 4.340 0.009 0.000 0.231 322 R C 1.310 177.583 176.300 -0.046 0.000 0.913 322 R CA 0.327 56.399 56.100 -0.047 0.000 1.075 322 R CB -0.053 30.218 30.300 -0.048 0.000 1.087 322 R HN 0.533 nan 8.270 nan 0.000 0.515 323 G N 1.580 110.350 108.800 -0.050 0.000 2.179 323 G HA2 -0.317 3.649 3.960 0.009 0.000 0.257 323 G HA3 -0.317 3.649 3.960 0.009 0.000 0.257 323 G C -0.126 174.743 174.900 -0.052 0.000 1.010 323 G CA 0.235 45.308 45.100 -0.045 0.000 0.736 323 G HN 0.369 nan 8.290 nan 0.000 0.513 324 Q N -1.157 118.603 119.800 -0.067 0.000 2.306 324 Q HA 0.791 5.137 4.340 0.009 0.000 0.269 324 Q C 0.453 176.392 176.000 -0.102 0.000 1.053 324 Q CA -0.973 54.783 55.803 -0.079 0.000 0.879 324 Q CB 1.594 30.284 28.738 -0.080 0.000 1.344 324 Q HN 0.327 nan 8.270 nan 0.000 0.464 325 L N 0.382 121.532 121.223 -0.121 0.000 2.375 325 L HA 0.628 4.973 4.340 0.009 0.000 0.268 325 L C -0.628 176.138 176.870 -0.173 0.000 1.058 325 L CA -1.082 53.664 54.840 -0.157 0.000 0.803 325 L CB 1.331 43.273 42.059 -0.196 0.000 1.212 325 L HN 0.263 nan 8.230 nan 0.000 0.451 326 V N 2.365 122.173 119.914 -0.177 0.000 2.443 326 V HA 0.351 4.476 4.120 0.009 0.000 0.293 326 V C -0.385 175.628 176.094 -0.136 0.000 1.021 326 V CA -0.507 61.703 62.300 -0.150 0.000 0.848 326 V CB 2.053 33.782 31.823 -0.156 0.000 0.998 326 V HN 0.437 nan 8.190 nan 0.000 0.424 327 V N 7.177 127.012 119.914 -0.132 0.000 2.327 327 V HA 0.337 4.463 4.120 0.009 0.000 0.272 327 V C -2.393 173.722 176.094 0.034 0.000 1.019 327 V CA -1.874 60.376 62.300 -0.082 0.000 0.814 327 V CB 1.489 33.242 31.823 -0.116 0.000 1.040 327 V HN 0.687 nan 8.190 nan 0.000 0.440 328 P HA -0.030 nan 4.420 nan 0.000 0.267 328 P C -0.289 177.074 177.300 0.105 0.000 1.201 328 P CA 0.177 63.323 63.100 0.076 0.000 0.775 328 P CB 0.293 32.034 31.700 0.069 0.000 0.854 329 H N 2.376 121.433 119.070 -0.022 0.000 2.723 329 H HA 0.230 4.792 4.556 0.009 0.000 0.294 329 H C 1.375 176.592 175.328 -0.185 0.000 1.079 329 H CA 0.782 56.777 56.048 -0.088 0.000 1.411 329 H CB -0.167 29.497 29.762 -0.163 0.000 1.439 329 H HN 0.701 nan 8.280 nan 0.000 0.474 330 G N 4.233 112.735 108.800 -0.496 0.000 2.702 330 G HA2 -0.447 3.518 3.960 0.009 0.000 0.342 330 G HA3 -0.447 3.518 3.960 0.009 0.000 0.342 330 G C 0.829 175.670 174.900 -0.098 0.000 1.258 330 G CA 1.962 46.837 45.100 -0.374 0.000 0.990 330 G HN 1.178 nan 8.290 nan 0.000 0.548 331 S N -1.735 113.991 115.700 0.044 0.000 2.769 331 S HA -0.247 4.228 4.470 0.009 0.000 0.264 331 S C 1.715 176.373 174.600 0.098 0.000 1.288 331 S CA 2.032 60.364 58.200 0.220 0.000 1.378 331 S CB -1.730 61.563 63.200 0.154 0.000 1.702 331 S HN 2.689 nan 8.310 nan 0.000 0.656 332 S N -0.449 115.102 115.700 -0.249 0.000 3.938 332 S HA -0.372 4.103 4.470 0.009 0.000 0.624 332 S C 1.454 175.503 174.600 -0.918 0.000 2.186 332 S CA 3.461 61.375 58.200 -0.477 0.000 4.144 332 S CB -1.334 61.732 63.200 -0.223 0.000 0.230 332 S HN 1.796 nan 8.310 nan 0.000 0.755 333 V N 0.021 119.593 119.914 -0.569 0.000 2.594 333 V HA -0.037 4.088 4.120 0.009 0.000 0.253 333 V C 1.939 177.947 176.094 -0.143 0.000 1.069 333 V CA 2.541 64.689 62.300 -0.254 0.000 1.082 333 V CB -1.530 30.270 31.823 -0.039 0.000 0.680 333 V HN 0.733 nan 8.190 nan 0.000 0.469 334 Y N 1.260 121.459 120.300 -0.169 0.000 2.352 334 Y HA -0.029 4.526 4.550 0.009 0.000 0.292 334 Y C 3.061 178.936 175.900 -0.043 0.000 1.136 334 Y CA 1.387 59.258 58.100 -0.382 0.000 1.227 334 Y CB -0.783 37.408 38.460 -0.448 0.000 0.991 334 Y HN 0.407 nan 8.280 nan 0.000 0.545 335 S N -1.423 114.305 115.700 0.046 0.000 2.427 335 S HA -0.084 4.391 4.470 0.009 0.000 0.224 335 S C 1.659 176.309 174.600 0.084 0.000 1.047 335 S CA 0.523 58.754 58.200 0.052 0.000 0.953 335 S CB -0.426 62.794 63.200 0.033 0.000 0.824 335 S HN 0.586 nan 8.310 nan 0.000 0.502 336 H N 0.191 119.305 119.070 0.074 0.000 2.289 336 H HA -0.109 4.453 4.556 0.009 0.000 0.296 336 H C 2.044 177.298 175.328 -0.124 0.000 1.091 336 H CA 1.911 57.945 56.048 -0.023 0.000 1.274 336 H CB -0.311 29.455 29.762 0.006 0.000 1.364 336 H HN 0.483 nan 8.280 nan 0.000 0.490 337 H N -0.234 118.938 119.070 0.169 0.000 2.489 337 H HA -0.022 4.539 4.556 0.010 0.000 0.293 337 H C 2.173 177.463 175.328 -0.063 0.000 1.066 337 H CA 0.876 56.989 56.048 0.107 0.000 1.305 337 H CB 0.172 30.046 29.762 0.186 0.000 1.386 337 H HN 0.465 nan 8.280 nan 0.000 0.551 338 A N 0.682 123.458 122.820 -0.073 0.000 1.881 338 A HA -0.042 4.284 4.320 0.009 0.000 0.210 338 A C 2.611 179.510 177.584 -1.142 0.000 1.239 338 A CA 1.055 52.805 52.037 -0.478 0.000 0.629 338 A CB -0.837 17.988 19.000 -0.291 0.000 0.906 338 A HN 0.243 nan 8.150 nan 0.000 0.460 339 V N -1.294 118.140 119.914 -0.800 0.000 2.720 339 V HA -0.152 3.974 4.120 0.009 0.000 0.256 339 V C 2.079 177.893 176.094 -0.467 0.000 1.082 339 V CA 1.919 63.801 62.300 -0.697 0.000 1.101 339 V CB -0.855 30.826 31.823 -0.237 0.000 0.693 339 V HN 0.473 nan 8.190 nan 0.000 0.479 340 I N 1.893 122.228 120.570 -0.391 0.000 3.001 340 I HA -0.123 4.053 4.170 0.009 0.000 0.268 340 I C 2.175 178.149 176.117 -0.239 0.000 1.267 340 I CA 1.615 62.727 61.300 -0.313 0.000 1.472 340 I CB 0.013 37.772 38.000 -0.402 0.000 1.089 340 I HN 0.648 nan 8.210 nan 0.000 0.468 341 T N -2.598 111.783 114.554 -0.288 0.000 3.054 341 T HA 0.168 4.523 4.350 0.009 0.000 0.255 341 T C 0.249 175.005 174.700 0.094 0.000 1.035 341 T CA -0.336 61.704 62.100 -0.100 0.000 0.941 341 T CB -0.236 68.600 68.868 -0.054 0.000 1.026 341 T HN -0.047 nan 8.240 nan 0.000 0.533 342 F N 3.435 123.352 119.950 -0.055 0.000 2.405 342 F HA 0.415 4.947 4.527 0.008 0.000 0.355 342 F C 1.919 177.677 175.800 -0.071 0.000 1.121 342 F CA -1.798 56.162 58.000 -0.065 0.000 1.112 342 F CB 1.108 40.058 39.000 -0.084 0.000 1.126 342 F HN 0.149 nan 8.300 nan 0.000 0.481 343 T N -1.851 112.781 114.554 0.130 0.000 2.962 343 T HA -0.182 4.173 4.350 0.009 0.000 0.270 343 T C 0.967 175.679 174.700 0.020 0.000 1.088 343 T CA 1.227 63.356 62.100 0.047 0.000 1.127 343 T CB -0.334 68.547 68.868 0.022 0.000 0.883 343 T HN 0.514 nan 8.240 nan 0.000 0.493 344 N N 0.701 119.409 118.700 0.013 0.000 2.320 344 N HA 0.073 4.819 4.740 0.009 0.000 0.237 344 N C -0.629 174.838 175.510 -0.072 0.000 1.129 344 N CA -0.332 52.691 53.050 -0.046 0.000 0.854 344 N CB 0.187 38.621 38.487 -0.088 0.000 1.083 344 N HN 0.238 nan 8.380 nan 0.000 0.504 345 T N 2.110 116.643 114.554 -0.034 0.000 3.410 345 T HA 0.255 4.610 4.350 0.009 0.000 0.328 345 T C -2.013 172.590 174.700 -0.162 0.000 1.567 345 T CA -0.874 61.153 62.100 -0.121 0.000 1.626 345 T CB 1.837 70.724 68.868 0.032 0.000 0.939 345 T HN 0.096 nan 8.240 nan 0.000 0.656 346 P HA 0.043 nan 4.420 nan 0.000 0.234 346 P C -0.052 177.314 177.300 0.110 0.000 1.167 346 P CA 0.564 63.651 63.100 -0.022 0.000 0.763 346 P CB -0.186 31.570 31.700 0.094 0.000 0.835 347 F N -3.535 116.465 119.950 0.083 0.000 2.693 347 F HA 0.709 5.241 4.527 0.009 0.000 0.309 347 F C -0.775 175.055 175.800 0.050 0.000 1.129 347 F CA -1.373 56.671 58.000 0.074 0.000 0.948 347 F CB 0.413 39.590 39.000 0.295 0.000 1.315 347 F HN -0.452 nan 8.300 nan 0.000 0.447 348 S N -0.431 115.369 115.700 0.166 0.000 2.745 348 S HA 0.551 5.027 4.470 0.009 0.000 0.306 348 S C -1.545 173.151 174.600 0.161 0.000 1.137 348 S CA -0.903 57.329 58.200 0.054 0.000 0.900 348 S CB 2.122 65.121 63.200 -0.336 0.000 1.176 348 S HN 0.822 nan 8.310 nan 0.000 0.520 349 E N 0.217 120.465 120.200 0.080 0.000 2.191 349 E HA 0.505 4.860 4.350 0.009 0.000 0.274 349 E C -1.873 174.781 176.600 0.090 0.000 0.948 349 E CA -0.517 55.678 56.400 -0.341 0.000 0.802 349 E CB 0.972 30.464 29.700 -0.347 0.000 1.137 349 E HN 0.439 nan 8.360 nan 0.000 0.397 350 F N 5.871 125.667 119.950 -0.256 0.000 2.500 350 F HA 0.324 4.857 4.527 0.009 0.000 0.349 350 F C -1.662 173.964 175.800 -0.291 0.000 1.127 350 F CA -1.056 56.810 58.000 -0.224 0.000 0.998 350 F CB 0.988 39.818 39.000 -0.283 0.000 1.237 350 F HN 0.403 nan 8.300 nan 0.000 0.439 351 L N 7.129 127.927 121.223 -0.708 0.000 2.278 351 L HA 0.391 4.736 4.340 0.009 0.000 0.287 351 L C -0.344 176.208 176.870 -0.531 0.000 1.072 351 L CA -0.295 54.264 54.840 -0.468 0.000 0.819 351 L CB 0.555 42.369 42.059 -0.408 0.000 1.176 351 L HN 0.504 nan 8.230 nan 0.000 0.435 352 M N 4.650 124.120 119.600 -0.217 0.000 2.356 352 M HA 0.041 4.527 4.480 0.009 0.000 0.348 352 M C 1.151 177.636 176.300 0.307 0.000 1.595 352 M CA 0.420 55.708 55.300 -0.020 0.000 1.095 352 M CB 0.248 32.813 32.600 -0.059 0.000 1.963 352 M HN 0.791 nan 8.290 nan 0.000 0.459 353 T N -1.399 113.259 114.554 0.174 0.000 3.086 353 T HA 0.076 4.431 4.350 0.009 0.000 0.250 353 T C 0.820 175.742 174.700 0.370 0.000 1.074 353 T CA -0.274 62.007 62.100 0.302 0.000 0.988 353 T CB 0.100 69.055 68.868 0.145 0.000 0.988 353 T HN 0.558 nan 8.240 nan 0.000 0.530 354 S N 2.519 118.369 115.700 0.250 0.000 2.474 354 S HA 0.294 4.769 4.470 0.009 0.000 0.276 354 S C -1.522 173.054 174.600 -0.040 0.000 1.227 354 S CA -1.426 56.842 58.200 0.113 0.000 1.050 354 S CB 1.002 64.263 63.200 0.101 0.000 0.939 354 S HN -0.001 nan 8.310 nan 0.000 0.490 355 P HA -0.173 nan 4.420 nan 0.000 0.218 355 P C 0.510 177.737 177.300 -0.122 0.000 1.154 355 P CA 1.511 64.263 63.100 -0.580 0.000 0.872 355 P CB 0.031 31.583 31.700 -0.245 0.000 0.790 356 D N -3.392 116.992 120.400 -0.027 0.000 2.440 356 D HA 0.046 4.692 4.640 0.009 0.000 0.216 356 D C -0.151 176.132 176.300 -0.029 0.000 1.150 356 D CA -0.471 53.538 54.000 0.014 0.000 0.832 356 D CB -1.178 39.625 40.800 0.006 0.000 0.992 356 D HN 0.077 nan 8.370 nan 0.000 0.502 357 C N 1.127 120.398 119.300 -0.047 0.000 4.365 357 C HA -0.140 4.325 4.460 0.009 0.000 0.299 357 C C 1.859 176.825 174.990 -0.040 0.000 1.409 357 C CA 0.880 59.834 59.018 -0.106 0.000 2.007 357 C CB -3.324 24.235 27.740 -0.301 0.000 1.264 357 C HN 0.619 nan 8.230 nan 0.000 0.777 358 S N -1.583 114.116 115.700 -0.001 0.000 2.505 358 S HA 0.284 4.759 4.470 0.009 0.000 0.216 358 S C 0.492 175.111 174.600 0.031 0.000 1.018 358 S CA 0.816 59.021 58.200 0.009 0.000 0.911 358 S CB 0.401 63.603 63.200 0.002 0.000 0.818 358 S HN 1.069 nan 8.310 nan 0.000 0.497 359 T N -0.640 113.946 114.554 0.054 0.000 2.888 359 T HA 0.671 5.026 4.350 0.009 0.000 0.288 359 T C -0.362 174.412 174.700 0.122 0.000 1.063 359 T CA -1.019 61.122 62.100 0.068 0.000 1.010 359 T CB 1.062 69.963 68.868 0.056 0.000 1.214 359 T HN 0.127 nan 8.240 nan 0.000 0.533 360 L N 1.097 122.382 121.223 0.103 0.000 2.865 360 L HA 0.394 4.739 4.340 0.009 0.000 0.233 360 L C 1.090 178.076 176.870 0.193 0.000 1.320 360 L CA -0.694 54.230 54.840 0.140 0.000 1.225 360 L CB -0.302 41.745 42.059 -0.019 0.000 1.542 360 L HN 0.565 nan 8.230 nan 0.000 0.432 361 R N 1.961 122.592 120.500 0.218 0.000 2.522 361 R HA 0.162 4.507 4.340 0.009 0.000 0.284 361 R C -2.183 174.262 176.300 0.241 0.000 1.032 361 R CA -1.303 54.906 56.100 0.182 0.000 1.049 361 R CB 0.561 30.953 30.300 0.153 0.000 0.956 361 R HN 0.028 nan 8.270 nan 0.000 0.422 362 P HA -0.103 nan 4.420 nan 0.000 0.264 362 P C -0.203 177.154 177.300 0.094 0.000 1.179 362 P CA 0.146 63.355 63.100 0.182 0.000 0.763 362 P CB 0.633 32.419 31.700 0.143 0.000 0.806 363 Q N 2.348 122.150 119.800 0.003 0.000 2.112 363 Q HA -0.159 4.186 4.340 0.009 0.000 0.206 363 Q C 0.531 176.334 176.000 -0.328 0.000 0.987 363 Q CA 2.102 57.719 55.803 -0.309 0.000 0.858 363 Q CB -0.421 28.032 28.738 -0.475 0.000 0.905 363 Q HN 0.445 nan 8.270 nan 0.000 0.420 364 F N 0.211 120.182 119.950 0.035 0.000 2.772 364 F HA 0.266 4.798 4.527 0.010 0.000 0.302 364 F C -0.317 175.506 175.800 0.038 0.000 1.136 364 F CA -1.264 56.741 58.000 0.008 0.000 1.322 364 F CB -0.182 38.834 39.000 0.027 0.000 0.967 364 F HN -0.033 nan 8.300 nan 0.000 0.513 365 D N 2.815 123.327 120.400 0.187 0.000 2.583 365 D HA -0.032 4.614 4.640 0.009 0.000 0.232 365 D C -1.812 174.566 176.300 0.129 0.000 1.128 365 D CA -0.561 53.526 54.000 0.144 0.000 0.859 365 D CB 1.001 41.872 40.800 0.118 0.000 1.169 365 D HN 0.055 nan 8.370 nan 0.000 0.481 366 P HA 0.139 nan 4.420 nan 0.000 0.303 366 P C 0.922 178.264 177.300 0.071 0.000 1.524 366 P CA -0.272 62.876 63.100 0.081 0.000 1.267 366 P CB 0.192 31.919 31.700 0.045 0.000 1.596 367 I N -0.085 120.541 120.570 0.093 0.000 2.567 367 I HA -0.063 4.112 4.170 0.009 0.000 0.257 367 I C 0.192 176.377 176.117 0.113 0.000 1.184 367 I CA 1.106 62.450 61.300 0.073 0.000 1.451 367 I CB -0.191 37.856 38.000 0.078 0.000 1.089 367 I HN -0.144 nan 8.210 nan 0.000 0.441 368 L N 1.148 122.474 121.223 0.171 0.000 2.287 368 L HA 0.364 4.709 4.340 0.009 0.000 0.287 368 L C -0.532 176.430 176.870 0.154 0.000 1.022 368 L CA -0.286 54.684 54.840 0.217 0.000 0.814 368 L CB 1.183 43.402 42.059 0.267 0.000 1.217 368 L HN -0.079 nan 8.230 nan 0.000 0.420 369 L N 3.856 125.159 121.223 0.133 0.000 2.319 369 L HA 0.237 4.582 4.340 0.009 0.000 0.280 369 L C 0.500 177.438 176.870 0.113 0.000 1.099 369 L CA -0.243 54.653 54.840 0.092 0.000 0.828 369 L CB 0.341 42.433 42.059 0.054 0.000 1.150 369 L HN 0.686 nan 8.230 nan 0.000 0.442 370 D N 1.576 122.031 120.400 0.092 0.000 2.835 370 D HA -0.218 4.428 4.640 0.009 0.000 0.230 370 D C 0.375 176.740 176.300 0.109 0.000 1.130 370 D CA 0.804 54.858 54.000 0.090 0.000 0.738 370 D CB -0.439 40.414 40.800 0.088 0.000 1.090 370 D HN 0.674 nan 8.370 nan 0.000 0.433 371 E N 0.840 121.111 120.200 0.120 0.000 2.299 371 E HA 0.217 4.573 4.350 0.009 0.000 0.272 371 E C -1.902 174.767 176.600 0.116 0.000 1.043 371 E CA -1.381 55.099 56.400 0.134 0.000 0.895 371 E CB 0.682 30.476 29.700 0.156 0.000 1.011 371 E HN 0.199 nan 8.360 nan 0.000 0.432 372 P HA 0.018 nan 4.420 nan 0.000 0.272 372 P C -0.681 176.660 177.300 0.067 0.000 1.223 372 P CA -0.251 62.897 63.100 0.081 0.000 0.784 372 P CB 1.051 32.801 31.700 0.083 0.000 0.923 373 V N -1.447 118.452 119.914 -0.025 0.000 3.040 373 V HA 0.621 4.746 4.120 0.009 0.000 0.312 373 V C -2.854 173.064 176.094 -0.294 0.000 1.115 373 V CA -3.120 59.099 62.300 -0.133 0.000 0.998 373 V CB 1.088 32.856 31.823 -0.091 0.000 1.042 373 V HN 0.271 nan 8.190 nan 0.000 0.433 374 P HA 0.292 nan 4.420 nan 0.000 0.268 374 P C -0.784 176.273 177.300 -0.405 0.000 1.204 374 P CA 0.110 62.880 63.100 -0.549 0.000 0.768 374 P CB 0.756 31.957 31.700 -0.831 0.000 0.842 375 V N 4.175 123.916 119.914 -0.288 0.000 2.357 375 V HA 0.249 4.375 4.120 0.009 0.000 0.284 375 V C 0.721 176.665 176.094 -0.249 0.000 1.018 375 V CA -0.349 61.813 62.300 -0.230 0.000 0.841 375 V CB 0.569 32.305 31.823 -0.145 0.000 0.991 375 V HN 0.763 nan 8.190 nan 0.000 0.437 376 N N 4.309 122.837 118.700 -0.288 0.000 2.735 376 N HA -0.196 4.549 4.740 0.009 0.000 0.248 376 N C 0.933 176.218 175.510 -0.375 0.000 1.083 376 N CA 1.704 54.586 53.050 -0.279 0.000 0.703 376 N CB -1.063 37.320 38.487 -0.173 0.000 1.005 376 N HN 1.694 nan 8.380 nan 0.000 0.550 377 G N -1.103 107.301 108.800 -0.660 0.000 2.179 377 G HA2 -0.334 3.631 3.960 0.009 0.000 0.257 377 G HA3 -0.334 3.631 3.960 0.009 0.000 0.257 377 G C 0.055 174.822 174.900 -0.222 0.000 1.010 377 G CA 0.813 45.409 45.100 -0.841 0.000 0.736 377 G HN 0.793 nan 8.290 nan 0.000 0.513 378 R N -1.385 119.028 120.500 -0.146 0.000 2.707 378 R HA 0.730 5.076 4.340 0.009 0.000 0.272 378 R C -0.753 175.563 176.300 0.026 0.000 1.011 378 R CA -0.953 55.181 56.100 0.057 0.000 0.893 378 R CB 1.658 31.949 30.300 -0.015 0.000 1.233 378 R HN 0.132 nan 8.270 nan 0.000 0.464 379 I N 1.843 122.477 120.570 0.106 0.000 2.439 379 I HA 0.222 4.397 4.170 0.009 0.000 0.283 379 I C -0.235 175.852 176.117 -0.050 0.000 1.023 379 I CA -0.679 60.621 61.300 0.001 0.000 1.100 379 I CB 1.321 39.295 38.000 -0.044 0.000 1.238 379 I HN 0.488 nan 8.210 nan 0.000 0.445 380 H N 6.936 125.944 119.070 -0.104 0.000 2.707 380 H HA 0.067 4.628 4.556 0.008 0.000 0.359 380 H C 0.874 176.111 175.328 -0.152 0.000 1.113 380 H CA 0.471 56.451 56.048 -0.113 0.000 1.422 380 H CB 1.494 31.205 29.762 -0.084 0.000 1.443 380 H HN 0.680 nan 8.280 nan 0.000 0.591 381 K N 1.523 121.593 120.400 -0.550 0.000 2.211 381 K HA -0.153 4.172 4.320 0.009 0.000 0.204 381 K C 1.709 178.230 176.600 -0.132 0.000 1.047 381 K CA 1.656 57.682 56.287 -0.435 0.000 0.935 381 K CB -0.067 32.107 32.500 -0.544 0.000 0.728 381 K HN 0.465 nan 8.250 nan 0.000 0.452 382 S N 0.903 116.709 115.700 0.176 0.000 2.419 382 S HA -0.085 4.391 4.470 0.009 0.000 0.233 382 S C 1.985 176.654 174.600 0.115 0.000 1.016 382 S CA 1.018 59.335 58.200 0.196 0.000 0.974 382 S CB -0.542 62.794 63.200 0.227 0.000 0.786 382 S HN 0.169 nan 8.310 nan 0.000 0.492 383 V N 1.713 121.675 119.914 0.080 0.000 2.759 383 V HA 0.022 4.148 4.120 0.009 0.000 0.256 383 V C 1.972 178.101 176.094 0.057 0.000 1.080 383 V CA 1.283 63.612 62.300 0.048 0.000 1.101 383 V CB -0.806 31.027 31.823 0.017 0.000 0.698 383 V HN 0.552 nan 8.190 nan 0.000 0.477 384 L N -0.889 120.347 121.223 0.020 0.000 2.592 384 L HA 0.197 4.543 4.340 0.009 0.000 0.227 384 L C 0.349 177.396 176.870 0.295 0.000 1.127 384 L CA 0.055 54.937 54.840 0.069 0.000 0.884 384 L CB -0.208 41.674 42.059 -0.295 0.000 1.065 384 L HN 0.192 nan 8.230 nan 0.000 0.457 385 D N 2.925 123.468 120.400 0.238 0.000 2.671 385 D HA 0.157 4.803 4.640 0.009 0.000 0.228 385 D C 0.111 176.500 176.300 0.148 0.000 1.102 385 D CA 0.594 54.725 54.000 0.219 0.000 1.044 385 D CB 0.144 41.041 40.800 0.161 0.000 1.113 385 D HN 0.314 nan 8.370 nan 0.000 0.480 386 K N 0.582 121.085 120.400 0.172 0.000 2.508 386 K HA 0.413 4.738 4.320 0.009 0.000 0.260 386 K C -2.825 173.822 176.600 0.079 0.000 0.949 386 K CA -2.017 54.340 56.287 0.117 0.000 0.834 386 K CB 2.386 34.968 32.500 0.136 0.000 1.365 386 K HN -0.179 nan 8.250 nan 0.000 0.437 387 P HA -0.075 nan 4.420 nan 0.000 0.265 387 P C 0.557 177.826 177.300 -0.052 0.000 1.187 387 P CA 1.053 64.141 63.100 -0.019 0.000 0.766 387 P CB 0.485 32.186 31.700 0.002 0.000 0.820 388 G N 2.256 110.965 108.800 -0.152 0.000 2.611 388 G HA2 -0.342 3.623 3.960 0.009 0.000 0.301 388 G HA3 -0.342 3.623 3.960 0.009 0.000 0.301 388 G C 0.417 174.977 174.900 -0.567 0.000 1.233 388 G CA 0.195 45.125 45.100 -0.284 0.000 0.993 388 G HN 0.434 nan 8.290 nan 0.000 0.553 389 F N 3.077 122.886 119.950 -0.235 0.000 2.732 389 F HA 0.424 4.956 4.527 0.009 0.000 0.303 389 F C 2.166 177.928 175.800 -0.064 0.000 1.110 389 F CA 1.132 58.907 58.000 -0.374 0.000 1.355 389 F CB 0.244 39.109 39.000 -0.226 0.000 1.081 389 F HN 1.496 nan 8.300 nan 0.000 0.565 390 G N 1.092 109.966 108.800 0.124 0.000 2.179 390 G HA2 -0.200 3.766 3.960 0.009 0.000 0.257 390 G HA3 -0.200 3.766 3.960 0.009 0.000 0.257 390 G C 0.054 175.069 174.900 0.191 0.000 1.010 390 G CA 0.440 45.650 45.100 0.184 0.000 0.736 390 G HN 0.561 nan 8.290 nan 0.000 0.513 391 V N -4.936 115.106 119.914 0.213 0.000 3.158 391 V HA 0.978 5.103 4.120 0.009 0.000 0.311 391 V C -0.337 175.996 176.094 0.399 0.000 1.181 391 V CA -1.393 61.060 62.300 0.256 0.000 1.054 391 V CB 2.165 34.134 31.823 0.243 0.000 1.085 391 V HN 0.251 nan 8.190 nan 0.000 0.446 392 E N 0.553 120.968 120.200 0.358 0.000 2.312 392 E HA 0.555 4.910 4.350 0.009 0.000 0.267 392 E C -1.630 174.994 176.600 0.039 0.000 0.894 392 E CA -1.047 55.504 56.400 0.252 0.000 0.773 392 E CB 2.676 32.434 29.700 0.097 0.000 1.241 392 E HN 0.735 nan 8.360 nan 0.000 0.432 393 L N 2.783 123.689 121.223 -0.529 0.000 2.410 393 L HA 0.156 4.502 4.340 0.009 0.000 0.273 393 L C -0.145 176.543 176.870 -0.304 0.000 1.144 393 L CA -0.072 54.361 54.840 -0.678 0.000 0.863 393 L CB 0.269 41.679 42.059 -1.083 0.000 1.140 393 L HN 0.386 nan 8.230 nan 0.000 0.463 394 N N 4.442 123.033 118.700 -0.183 0.000 2.508 394 N HA 0.082 4.827 4.740 0.009 0.000 0.253 394 N C 0.643 176.034 175.510 -0.199 0.000 1.145 394 N CA 0.259 53.226 53.050 -0.138 0.000 0.973 394 N CB 0.147 38.591 38.487 -0.072 0.000 1.305 394 N HN 0.634 nan 8.380 nan 0.000 0.506 395 R N 1.341 121.706 120.500 -0.225 0.000 2.339 395 R HA -0.026 4.320 4.340 0.009 0.000 0.199 395 R C 0.190 176.356 176.300 -0.222 0.000 1.018 395 R CA 0.402 56.344 56.100 -0.263 0.000 1.036 395 R CB 0.341 30.483 30.300 -0.263 0.000 0.899 395 R HN 0.450 nan 8.270 nan 0.000 0.473 396 D N 0.247 120.532 120.400 -0.191 0.000 2.224 396 D HA -0.055 4.590 4.640 0.009 0.000 0.205 396 D C 0.527 176.631 176.300 -0.325 0.000 0.965 396 D CA 0.523 54.401 54.000 -0.204 0.000 0.852 396 D CB -0.062 40.648 40.800 -0.151 0.000 0.947 396 D HN 0.121 nan 8.370 nan 0.000 0.494 397 C N 1.542 120.674 119.300 -0.280 0.000 2.703 397 C HA -0.010 4.455 4.460 0.009 0.000 0.411 397 C C 0.834 175.616 174.990 -0.347 0.000 1.290 397 C CA -0.407 58.426 59.018 -0.309 0.000 2.054 397 C CB -0.210 27.430 27.740 -0.167 0.000 2.732 397 C HN 0.359 nan 8.230 nan 0.000 0.650 398 H N 2.751 121.762 119.070 -0.098 0.000 2.982 398 H HA 0.252 4.813 4.556 0.009 0.000 0.261 398 H C -0.234 174.994 175.328 -0.166 0.000 1.603 398 H CA -0.264 55.712 56.048 -0.120 0.000 1.398 398 H CB -0.266 29.442 29.762 -0.090 0.000 1.693 398 H HN 0.318 nan 8.280 nan 0.000 0.535 399 L N 2.514 123.663 121.223 -0.122 0.000 2.380 399 L HA 0.151 4.497 4.340 0.009 0.000 0.273 399 L C 0.792 177.581 176.870 -0.135 0.000 1.138 399 L CA 0.395 55.129 54.840 -0.177 0.000 0.832 399 L CB 0.512 42.352 42.059 -0.365 0.000 1.124 399 L HN 0.252 nan 8.230 nan 0.000 0.454 400 K N 2.376 122.643 120.400 -0.221 0.000 2.207 400 K HA 0.579 4.904 4.320 0.009 0.000 0.255 400 K C -0.479 176.180 176.600 0.098 0.000 0.941 400 K CA -1.015 55.139 56.287 -0.222 0.000 0.825 400 K CB 1.949 34.006 32.500 -0.738 0.000 1.119 400 K HN 0.208 nan 8.250 nan 0.000 0.430 401 R N 3.274 123.869 120.500 0.158 0.000 2.505 401 R HA 0.191 4.536 4.340 0.009 0.000 0.284 401 R C -1.775 174.548 176.300 0.039 0.000 1.324 401 R CA -1.573 54.603 56.100 0.126 0.000 1.432 401 R CB 0.363 30.737 30.300 0.123 0.000 1.107 401 R HN 0.409 nan 8.270 nan 0.000 0.587 402 P HA -0.069 nan 4.420 nan 0.000 0.223 402 P C -0.757 176.188 177.300 -0.592 0.000 1.151 402 P CA 1.027 63.968 63.100 -0.264 0.000 0.787 402 P CB 0.293 31.825 31.700 -0.281 0.000 0.788 403 Y N -0.670 119.670 120.300 0.067 0.000 2.581 403 Y HA 0.480 5.035 4.550 0.009 0.000 0.345 403 Y C 0.539 176.428 175.900 -0.018 0.000 1.036 403 Y CA -0.785 57.324 58.100 0.015 0.000 1.042 403 Y CB 1.932 40.382 38.460 -0.016 0.000 1.289 403 Y HN -0.146 nan 8.280 nan 0.000 0.471 404 S N 0.516 116.310 115.700 0.157 0.000 2.638 404 S HA 0.793 5.269 4.470 0.009 0.000 0.274 404 S C -1.544 173.121 174.600 0.109 0.000 1.157 404 S CA -0.796 57.443 58.200 0.064 0.000 0.826 404 S CB 2.745 65.927 63.200 -0.029 0.000 1.139 404 S HN 0.960 nan 8.310 nan 0.000 0.474 405 H N 0.000 119.041 119.070 -0.048 0.000 2.539 405 H HA 0.000 4.561 4.556 0.009 0.000 0.296 405 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 405 H CB 0.000 29.722 29.762 -0.067 0.000 1.292 405 H HN 0.000 nan 8.280 nan 0.000 0.496