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 1pz3_1_A DATA FIRST_RESID 5 DATA SEQUENCE KATMIIEKDF KIAEIDKRIY GSFIEHLGRA VYGGIYEPGH PQADENGFRQ DATA SEQUENCE DVIELVKELQ VPIIRYPGGN FVSGYNWEDG VGPKEQRPRR LDLAWKSVET DATA SEQUENCE NEIGLNEFMD WAKMVGAEVN MAVNLGTRGI DAARNLVEYC NHPSGSYYSD DATA SEQUENCE LRIAHGYKEP HKIKTWCLGN EMDGPWQIGH KTAVEYGRIA CEAAKVMKWV DATA SEQUENCE DPTIELVVCG SSNRNMPTFA EWEATVLDHT YDHVDYISLH QYYGNRDNDT DATA SEQUENCE ANYLALSLEM DDFIRSVVAI ADYVKAKKRS KKTIHLSFDE WNVWYHSNEA DATA SEQUENCE DKLIEPWTVA PPLLEDIYNF EDALLVGCML ITLMKHADRV KIACLAQLVN DATA SEQUENCE VIAPIMTEKN GPAWKQTIYY PFMHASVYGR GVALHPVISS PKYDSKDFTD DATA SEQUENCE VPYLESIAVY NEEKEEVTIF AVNRDMEDAL LLECDVRSFE DYRVIEHIVL DATA SEQUENCE EHDNVKQTNS AQSSPVVPHR NGDAQLSDRK VSATLPKLSW NVIRLGK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.603 176.600 0.006 0.000 0.988 5 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 5 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 6 A N 1.439 124.263 122.820 0.006 0.000 2.498 6 A HA 0.837 5.158 4.320 0.000 0.000 0.298 6 A C -0.782 176.802 177.584 -0.000 0.000 1.075 6 A CA -0.484 51.562 52.037 0.016 0.000 0.714 6 A CB 1.733 20.752 19.000 0.032 0.000 1.299 6 A HN 0.700 nan 8.150 nan 0.000 0.407 7 T N -1.345 113.206 114.554 -0.004 0.000 2.907 7 T HA 0.833 5.183 4.350 0.000 0.000 0.290 7 T C -0.408 174.277 174.700 -0.026 0.000 1.066 7 T CA -0.635 61.456 62.100 -0.017 0.000 1.012 7 T CB 1.493 70.350 68.868 -0.018 0.000 1.184 7 T HN 0.705 nan 8.240 nan 0.000 0.522 8 M N 1.424 121.003 119.600 -0.035 0.000 2.413 8 M HA 0.495 4.975 4.480 0.000 0.000 0.287 8 M C -1.716 174.553 176.300 -0.051 0.000 1.186 8 M CA -0.769 54.503 55.300 -0.047 0.000 0.927 8 M CB 2.512 35.086 32.600 -0.045 0.000 1.715 8 M HN 0.633 nan 8.290 nan 0.000 0.478 9 I N 4.013 124.542 120.570 -0.069 0.000 2.359 9 I HA 0.412 4.583 4.170 0.000 0.000 0.294 9 I C -0.584 175.508 176.117 -0.041 0.000 0.987 9 I CA -0.551 60.706 61.300 -0.071 0.000 1.225 9 I CB 1.360 39.280 38.000 -0.132 0.000 1.366 9 I HN 0.580 nan 8.210 nan 0.000 0.466 10 I N 5.511 126.085 120.570 0.007 0.000 2.503 10 I HA 0.203 4.374 4.170 0.000 0.000 0.277 10 I C -0.385 175.833 176.117 0.168 0.000 1.078 10 I CA -0.311 61.040 61.300 0.085 0.000 1.184 10 I CB 0.884 38.912 38.000 0.047 0.000 1.353 10 I HN 0.522 nan 8.210 nan 0.000 0.490 11 E N 5.528 125.805 120.200 0.129 0.000 2.129 11 E HA 0.177 4.527 4.350 0.000 0.000 0.268 11 E C 0.858 177.526 176.600 0.114 0.000 0.900 11 E CA -0.465 55.995 56.400 0.099 0.000 0.755 11 E CB 1.370 31.180 29.700 0.183 0.000 1.117 11 E HN 0.377 nan 8.360 nan 0.000 0.410 12 K N 3.282 123.577 120.400 -0.175 0.000 2.127 12 K HA -0.206 4.114 4.320 0.000 0.000 0.208 12 K C 0.174 176.778 176.600 0.007 0.000 1.047 12 K CA 2.030 58.203 56.287 -0.190 0.000 0.927 12 K CB 0.175 32.280 32.500 -0.658 0.000 0.716 12 K HN 0.530 nan 8.250 nan 0.000 0.450 13 D N -0.677 119.728 120.400 0.009 0.000 2.340 13 D HA -0.019 4.621 4.640 0.000 0.000 0.220 13 D C -0.400 175.846 176.300 -0.089 0.000 1.039 13 D CA 0.449 54.428 54.000 -0.036 0.000 0.866 13 D CB 0.135 40.873 40.800 -0.103 0.000 0.913 13 D HN 0.096 nan 8.370 nan 0.000 0.523 14 F N 1.877 121.844 119.950 0.028 0.000 2.329 14 F HA 0.270 4.797 4.527 0.000 0.000 0.362 14 F C 0.633 176.497 175.800 0.106 0.000 1.113 14 F CA -0.487 57.549 58.000 0.060 0.000 1.212 14 F CB 0.546 39.598 39.000 0.087 0.000 1.509 14 F HN -0.527 nan 8.300 nan 0.000 0.546 15 K N 2.811 123.316 120.400 0.175 0.000 2.207 15 K HA 0.513 4.833 4.320 0.000 0.000 0.255 15 K C 0.630 177.320 176.600 0.151 0.000 0.941 15 K CA -0.695 55.694 56.287 0.171 0.000 0.825 15 K CB 2.531 35.105 32.500 0.123 0.000 1.119 15 K HN 0.398 nan 8.250 nan 0.000 0.430 16 I N 1.054 121.722 120.570 0.162 0.000 2.260 16 I HA 0.031 4.201 4.170 0.000 0.000 0.237 16 I C 0.544 176.722 176.117 0.103 0.000 1.075 16 I CA 0.595 61.977 61.300 0.137 0.000 1.376 16 I CB 0.278 38.361 38.000 0.138 0.000 1.107 16 I HN 0.709 nan 8.210 nan 0.000 0.420 17 A N 0.053 122.931 122.820 0.096 0.000 2.522 17 A HA 0.344 4.664 4.320 0.000 0.000 0.294 17 A C -1.112 176.512 177.584 0.068 0.000 1.001 17 A CA -0.684 51.397 52.037 0.073 0.000 0.642 17 A CB 0.378 19.415 19.000 0.061 0.000 1.326 17 A HN 0.099 nan 8.150 nan 0.000 0.435 18 E N 0.682 120.912 120.200 0.051 0.000 2.465 18 E HA 0.318 4.668 4.350 0.000 0.000 0.260 18 E C -0.439 176.178 176.600 0.028 0.000 0.980 18 E CA 0.294 56.719 56.400 0.041 0.000 0.927 18 E CB 0.056 29.772 29.700 0.026 0.000 0.934 18 E HN 0.397 nan 8.360 nan 0.000 0.459 19 I N 4.259 124.851 120.570 0.037 0.000 2.471 19 I HA 0.007 4.177 4.170 0.000 0.000 0.286 19 I C 0.582 176.696 176.117 -0.004 0.000 1.079 19 I CA -0.021 61.286 61.300 0.012 0.000 1.398 19 I CB 0.543 38.573 38.000 0.051 0.000 1.403 19 I HN 0.528 nan 8.210 nan 0.000 0.530 20 D N 7.291 127.662 120.400 -0.048 0.000 2.343 20 D HA -0.014 4.627 4.640 0.000 0.000 0.255 20 D C 1.179 177.434 176.300 -0.075 0.000 1.187 20 D CA -0.178 53.793 54.000 -0.049 0.000 0.875 20 D CB 1.088 41.850 40.800 -0.063 0.000 1.136 20 D HN 0.570 nan 8.370 nan 0.000 0.469 21 K N 3.531 123.931 120.400 -0.001 0.000 2.281 21 K HA -0.149 4.171 4.320 0.000 0.000 0.203 21 K C 1.243 177.849 176.600 0.011 0.000 1.046 21 K CA 0.795 57.126 56.287 0.072 0.000 0.938 21 K CB 0.053 32.614 32.500 0.101 0.000 0.737 21 K HN 0.293 nan 8.250 nan 0.000 0.458 22 R N 1.285 121.759 120.500 -0.045 0.000 2.328 22 R HA 0.015 4.355 4.340 0.000 0.000 0.207 22 R C 2.242 178.484 176.300 -0.096 0.000 1.056 22 R CA 1.002 57.075 56.100 -0.046 0.000 1.016 22 R CB -0.586 29.676 30.300 -0.063 0.000 0.872 22 R HN 0.515 nan 8.270 nan 0.000 0.471 23 I N -2.728 117.687 120.570 -0.259 0.000 2.916 23 I HA -0.172 3.998 4.170 0.000 0.000 0.267 23 I C 0.314 176.219 176.117 -0.354 0.000 1.263 23 I CA 1.212 62.293 61.300 -0.364 0.000 1.471 23 I CB -0.096 37.591 38.000 -0.521 0.000 1.089 23 I HN -0.036 nan 8.210 nan 0.000 0.468 24 Y N 2.364 122.695 120.300 0.051 0.000 2.746 24 Y HA 0.554 5.104 4.550 0.000 0.000 0.312 24 Y C 1.487 177.507 175.900 0.199 0.000 1.117 24 Y CA -0.829 57.295 58.100 0.041 0.000 1.324 24 Y CB -0.555 37.781 38.460 -0.207 0.000 1.173 24 Y HN 0.104 nan 8.280 nan 0.000 0.529 25 G N -0.414 108.558 108.800 0.287 0.000 2.621 25 G HA2 0.426 4.386 3.960 0.000 0.000 0.271 25 G HA3 0.426 4.386 3.960 0.000 0.000 0.271 25 G C -0.104 174.957 174.900 0.269 0.000 1.236 25 G CA 0.002 45.247 45.100 0.242 0.000 0.958 25 G HN 0.262 nan 8.290 nan 0.000 0.512 26 S N -2.007 113.794 115.700 0.169 0.000 3.121 26 S HA 0.773 5.243 4.470 0.000 0.000 0.324 26 S C -2.134 172.585 174.600 0.199 0.000 1.192 26 S CA -0.506 57.744 58.200 0.085 0.000 0.937 26 S CB 1.312 64.507 63.200 -0.009 0.000 1.336 26 S HN 1.032 nan 8.310 nan 0.000 0.664 27 F N 1.356 121.274 119.950 -0.053 0.000 2.639 27 F HA 0.631 5.158 4.527 0.000 0.000 0.326 27 F C -2.194 173.561 175.800 -0.076 0.000 1.150 27 F CA -1.092 56.880 58.000 -0.047 0.000 1.057 27 F CB 0.671 39.614 39.000 -0.095 0.000 1.300 27 F HN 0.484 nan 8.300 nan 0.000 0.486 28 I N 5.155 125.678 120.570 -0.078 0.000 2.447 28 I HA 0.370 4.540 4.170 0.000 0.000 0.287 28 I C -0.666 175.181 176.117 -0.450 0.000 1.023 28 I CA -0.569 60.510 61.300 -0.369 0.000 1.083 28 I CB 2.076 39.989 38.000 -0.145 0.000 1.245 28 I HN 0.634 nan 8.210 nan 0.000 0.434 29 E N 5.023 124.796 120.200 -0.711 0.000 2.222 29 E HA 0.313 4.664 4.350 0.000 0.000 0.267 29 E C -0.582 175.721 176.600 -0.495 0.000 0.963 29 E CA -0.711 55.386 56.400 -0.506 0.000 0.837 29 E CB 1.097 30.500 29.700 -0.494 0.000 1.183 29 E HN 0.543 nan 8.360 nan 0.000 0.403 30 H N 3.711 122.303 119.070 -0.797 0.000 3.356 30 H HA 0.181 4.738 4.556 0.000 0.000 0.260 30 H C -0.566 174.410 175.328 -0.586 0.000 1.570 30 H CA 0.118 55.640 56.048 -0.877 0.000 1.547 30 H CB -0.137 28.632 29.762 -1.656 0.000 1.774 30 H HN 0.225 nan 8.280 nan 0.000 0.542 31 L N 2.023 122.984 121.223 -0.436 0.000 2.505 31 L HA 0.384 4.725 4.340 0.000 0.000 0.266 31 L C 0.696 177.288 176.870 -0.464 0.000 0.954 31 L CA -0.153 54.352 54.840 -0.558 0.000 0.852 31 L CB 1.379 42.913 42.059 -0.876 0.000 1.282 31 L HN 0.752 nan 8.230 nan 0.000 0.403 32 G N 4.286 112.876 108.800 -0.349 0.000 2.651 32 G HA2 -0.361 3.599 3.960 0.000 0.000 0.315 32 G HA3 -0.361 3.599 3.960 0.000 0.000 0.315 32 G C 0.495 175.284 174.900 -0.185 0.000 1.258 32 G CA 0.705 45.651 45.100 -0.255 0.000 1.002 32 G HN 0.743 nan 8.290 nan 0.000 0.551 33 R N 1.177 121.549 120.500 -0.213 0.000 2.466 33 R HA 0.494 4.834 4.340 0.000 0.000 0.279 33 R C 2.451 178.600 176.300 -0.251 0.000 0.976 33 R CA 0.681 56.678 56.100 -0.172 0.000 1.081 33 R CB 0.125 30.342 30.300 -0.138 0.000 1.215 33 R HN 0.554 nan 8.270 nan 0.000 0.546 34 A N 0.616 123.231 122.820 -0.342 0.000 1.902 34 A HA -0.099 4.222 4.320 0.000 0.000 0.217 34 A C 1.989 179.309 177.584 -0.440 0.000 1.181 34 A CA 1.412 53.207 52.037 -0.404 0.000 0.623 34 A CB -0.065 18.647 19.000 -0.479 0.000 0.818 34 A HN 0.110 nan 8.150 nan 0.000 0.443 35 V N -2.088 117.513 119.914 -0.521 0.000 2.391 35 V HA 0.011 4.132 4.120 0.000 0.000 0.237 35 V C 0.508 176.303 176.094 -0.498 0.000 1.046 35 V CA 0.462 62.358 62.300 -0.674 0.000 1.053 35 V CB -0.775 30.360 31.823 -1.146 0.000 0.704 35 V HN 0.509 nan 8.190 nan 0.000 0.475 36 Y N 1.393 121.598 120.300 -0.158 0.000 2.539 36 Y HA 0.543 5.093 4.550 0.000 0.000 0.352 36 Y C 1.234 177.084 175.900 -0.084 0.000 1.004 36 Y CA 0.224 58.297 58.100 -0.045 0.000 1.278 36 Y CB 0.171 38.614 38.460 -0.028 0.000 1.136 36 Y HN 0.387 nan 8.280 nan 0.000 0.528 37 G N 1.521 110.341 108.800 0.034 0.000 2.175 37 G HA2 -0.232 3.729 3.960 0.000 0.000 0.244 37 G HA3 -0.232 3.729 3.960 0.000 0.000 0.244 37 G C 0.758 175.602 174.900 -0.095 0.000 0.982 37 G CA 0.159 45.241 45.100 -0.029 0.000 0.641 37 G HN 1.035 nan 8.290 nan 0.000 0.527 38 G N 0.551 109.263 108.800 -0.146 0.000 2.508 38 G HA2 0.496 4.456 3.960 0.000 0.000 0.217 38 G HA3 0.496 4.456 3.960 0.000 0.000 0.217 38 G C 1.660 176.434 174.900 -0.210 0.000 2.004 38 G CA 0.535 45.512 45.100 -0.206 0.000 0.750 38 G HN 1.045 nan 8.290 nan 0.000 0.730 39 I N -2.557 117.818 120.570 -0.326 0.000 2.546 39 I HA 0.296 4.466 4.170 0.000 0.000 0.255 39 I C 0.496 176.597 176.117 -0.027 0.000 1.163 39 I CA 0.626 61.697 61.300 -0.383 0.000 1.457 39 I CB 0.143 37.418 38.000 -1.208 0.000 1.092 39 I HN 0.076 nan 8.210 nan 0.000 0.434 40 Y N 2.065 122.272 120.300 -0.155 0.000 2.329 40 Y HA 0.542 5.092 4.550 0.000 0.000 0.328 40 Y C -0.930 174.946 175.900 -0.039 0.000 0.992 40 Y CA -1.338 56.735 58.100 -0.044 0.000 1.151 40 Y CB 1.109 39.514 38.460 -0.093 0.000 1.150 40 Y HN 0.184 nan 8.280 nan 0.000 0.450 41 E N 8.591 128.532 120.200 -0.432 0.000 2.874 41 E HA 0.283 4.633 4.350 0.000 0.000 0.320 41 E C -2.530 173.872 176.600 -0.330 0.000 1.141 41 E CA -1.855 54.348 56.400 -0.328 0.000 0.774 41 E CB 1.276 30.911 29.700 -0.108 0.000 1.542 41 E HN 0.424 nan 8.360 nan 0.000 0.380 42 P HA -0.073 nan 4.420 nan 0.000 0.219 42 P C 1.198 178.420 177.300 -0.130 0.000 1.146 42 P CA 1.107 64.016 63.100 -0.318 0.000 0.808 42 P CB 0.256 31.775 31.700 -0.301 0.000 0.779 43 G N -2.078 106.666 108.800 -0.094 0.000 2.679 43 G HA2 -0.156 3.804 3.960 0.000 0.000 0.212 43 G HA3 -0.156 3.804 3.960 0.000 0.000 0.212 43 G C 0.236 175.125 174.900 -0.018 0.000 1.137 43 G CA 0.128 45.200 45.100 -0.047 0.000 0.787 43 G HN 0.347 nan 8.290 nan 0.000 0.534 44 H N 0.783 119.805 119.070 -0.080 0.000 2.610 44 H HA 0.279 4.835 4.556 0.000 0.000 0.336 44 H C -0.972 174.336 175.328 -0.033 0.000 1.087 44 H CA -1.505 54.513 56.048 -0.050 0.000 1.405 44 H CB 2.007 31.740 29.762 -0.049 0.000 1.460 44 H HN -0.110 nan 8.280 nan 0.000 0.538 45 P HA -0.161 nan 4.420 nan 0.000 0.219 45 P C 0.246 177.617 177.300 0.118 0.000 1.146 45 P CA 1.331 64.414 63.100 -0.028 0.000 0.808 45 P CB 0.299 31.932 31.700 -0.112 0.000 0.779 46 Q N -0.870 119.147 119.800 0.362 0.000 2.246 46 Q HA 0.340 4.680 4.340 0.000 0.000 0.202 46 Q C 0.458 176.545 176.000 0.145 0.000 0.883 46 Q CA -0.485 55.461 55.803 0.239 0.000 0.952 46 Q CB 0.238 29.110 28.738 0.224 0.000 1.078 46 Q HN 0.124 nan 8.270 nan 0.000 0.493 47 A N 2.219 125.123 122.820 0.142 0.000 2.425 47 A HA 0.163 4.484 4.320 0.000 0.000 0.249 47 A C 0.077 177.699 177.584 0.063 0.000 1.084 47 A CA -0.552 51.525 52.037 0.066 0.000 0.781 47 A CB 0.255 19.265 19.000 0.017 0.000 1.019 47 A HN 0.302 nan 8.150 nan 0.000 0.490 48 D N 0.881 121.332 120.400 0.084 0.000 2.414 48 D HA 0.053 4.693 4.640 0.000 0.000 0.259 48 D C 1.031 177.359 176.300 0.047 0.000 1.269 48 D CA 0.207 54.258 54.000 0.085 0.000 1.028 48 D CB 0.062 40.947 40.800 0.141 0.000 1.093 48 D HN 0.673 nan 8.370 nan 0.000 0.545 49 E N -0.560 119.672 120.200 0.053 0.000 2.209 49 E HA -0.259 4.091 4.350 0.000 0.000 0.196 49 E C 0.658 177.266 176.600 0.013 0.000 0.993 49 E CA 1.393 57.814 56.400 0.034 0.000 0.819 49 E CB -0.715 29.012 29.700 0.045 0.000 0.745 49 E HN 0.492 nan 8.360 nan 0.000 0.477 50 N N -0.262 118.436 118.700 -0.004 0.000 2.235 50 N HA 0.199 4.939 4.740 0.000 0.000 0.209 50 N C 0.529 175.845 175.510 -0.324 0.000 1.122 50 N CA 0.303 53.278 53.050 -0.125 0.000 0.845 50 N CB 1.418 39.858 38.487 -0.078 0.000 1.004 50 N HN 0.336 nan 8.380 nan 0.000 0.499 51 G N 0.176 108.856 108.800 -0.200 0.000 2.176 51 G HA2 -0.275 3.686 3.960 0.000 0.000 0.253 51 G HA3 -0.275 3.686 3.960 0.000 0.000 0.253 51 G C -0.211 174.560 174.900 -0.215 0.000 0.979 51 G CA -0.375 44.568 45.100 -0.261 0.000 0.641 51 G HN 0.200 nan 8.290 nan 0.000 0.530 52 F N 1.762 121.812 119.950 0.167 0.000 2.427 52 F HA 0.528 5.056 4.527 0.000 0.000 0.352 52 F C 1.442 177.286 175.800 0.073 0.000 1.100 52 F CA -0.853 57.251 58.000 0.173 0.000 1.191 52 F CB 0.644 39.821 39.000 0.296 0.000 1.128 52 F HN -0.054 nan 8.300 nan 0.000 0.533 53 R N 2.174 122.792 120.500 0.196 0.000 2.404 53 R HA -0.030 4.310 4.340 0.000 0.000 0.315 53 R C 1.136 177.486 176.300 0.083 0.000 1.032 53 R CA -0.086 56.024 56.100 0.016 0.000 0.992 53 R CB 0.404 30.616 30.300 -0.147 0.000 0.959 53 R HN 0.619 nan 8.270 nan 0.000 0.428 54 Q N 2.514 122.349 119.800 0.058 0.000 2.167 54 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 54 Q C 1.161 177.179 176.000 0.031 0.000 0.970 54 Q CA 2.053 57.892 55.803 0.060 0.000 0.855 54 Q CB 0.145 28.916 28.738 0.056 0.000 0.911 54 Q HN 0.691 nan 8.270 nan 0.000 0.438 55 D N -1.172 119.230 120.400 0.004 0.000 2.144 55 D HA -0.132 4.508 4.640 0.000 0.000 0.200 55 D C 1.712 178.014 176.300 0.004 0.000 0.978 55 D CA 1.216 55.217 54.000 0.001 0.000 0.833 55 D CB -0.681 40.117 40.800 -0.005 0.000 0.961 55 D HN 0.218 nan 8.370 nan 0.000 0.470 56 V N 0.973 120.890 119.914 0.005 0.000 2.343 56 V HA -0.196 3.925 4.120 0.000 0.000 0.247 56 V C 2.764 178.918 176.094 0.100 0.000 1.051 56 V CA 1.177 63.505 62.300 0.047 0.000 1.036 56 V CB -0.501 31.350 31.823 0.047 0.000 0.654 56 V HN 0.161 nan 8.190 nan 0.000 0.451 57 I N -0.163 120.467 120.570 0.100 0.000 2.151 57 I HA -0.238 3.932 4.170 0.000 0.000 0.243 57 I C 2.669 178.762 176.117 -0.041 0.000 1.080 57 I CA 1.479 62.775 61.300 -0.007 0.000 1.339 57 I CB -0.358 37.609 38.000 -0.055 0.000 1.039 57 I HN 0.317 nan 8.210 nan 0.000 0.409 58 E N 0.524 120.719 120.200 -0.008 0.000 2.077 58 E HA -0.164 4.186 4.350 0.000 0.000 0.193 58 E C 2.333 178.948 176.600 0.024 0.000 0.989 58 E CA 1.127 57.524 56.400 -0.005 0.000 0.800 58 E CB -0.387 29.317 29.700 0.006 0.000 0.746 58 E HN 0.501 nan 8.360 nan 0.000 0.452 59 L N 0.363 121.613 121.223 0.045 0.000 2.046 59 L HA -0.159 4.181 4.340 0.000 0.000 0.208 59 L C 2.495 179.469 176.870 0.173 0.000 1.077 59 L CA 0.732 55.639 54.840 0.111 0.000 0.747 59 L CB -0.401 41.692 42.059 0.056 0.000 0.896 59 L HN -0.004 nan 8.230 nan 0.000 0.432 60 V N -0.263 119.704 119.914 0.088 0.000 2.358 60 V HA -0.277 3.844 4.120 0.000 0.000 0.246 60 V C 2.429 178.504 176.094 -0.032 0.000 1.047 60 V CA 1.682 64.005 62.300 0.038 0.000 1.035 60 V CB -0.493 31.339 31.823 0.015 0.000 0.658 60 V HN 0.387 nan 8.190 nan 0.000 0.452 61 K N -0.041 120.319 120.400 -0.065 0.000 2.103 61 K HA -0.249 4.071 4.320 0.000 0.000 0.207 61 K C 2.215 178.782 176.600 -0.054 0.000 1.048 61 K CA 1.820 58.055 56.287 -0.088 0.000 0.930 61 K CB -0.166 32.277 32.500 -0.095 0.000 0.716 61 K HN 0.575 nan 8.250 nan 0.000 0.444 62 E N 0.903 121.102 120.200 -0.001 0.000 2.204 62 E HA -0.148 4.202 4.350 0.000 0.000 0.194 62 E C 1.648 178.214 176.600 -0.057 0.000 0.989 62 E CA 0.600 57.009 56.400 0.015 0.000 0.824 62 E CB 0.074 29.843 29.700 0.116 0.000 0.756 62 E HN 0.257 nan 8.360 nan 0.000 0.477 63 L N 0.332 121.500 121.223 -0.091 0.000 2.376 63 L HA -0.045 4.295 4.340 0.000 0.000 0.219 63 L C 0.731 177.490 176.870 -0.186 0.000 1.133 63 L CA 0.568 55.291 54.840 -0.195 0.000 0.816 63 L CB -0.235 41.746 42.059 -0.129 0.000 0.933 63 L HN 0.191 nan 8.230 nan 0.000 0.449 64 Q N -0.361 119.361 119.800 -0.130 0.000 2.468 64 Q HA -0.176 4.164 4.340 0.000 0.000 0.289 64 Q C -0.374 175.574 176.000 -0.087 0.000 1.299 64 Q CA -0.083 55.645 55.803 -0.124 0.000 0.838 64 Q CB -1.843 26.799 28.738 -0.160 0.000 1.195 64 Q HN 0.224 nan 8.270 nan 0.000 0.456 65 V N 1.029 120.922 119.914 -0.035 0.000 2.421 65 V HA 0.009 4.129 4.120 0.000 0.000 0.271 65 V C -1.148 174.954 176.094 0.014 0.000 1.031 65 V CA -0.430 61.899 62.300 0.048 0.000 1.032 65 V CB 0.835 32.720 31.823 0.102 0.000 1.009 65 V HN 0.241 nan 8.190 nan 0.000 0.477 66 P HA 0.182 nan 4.420 nan 0.000 0.224 66 P C 0.142 177.447 177.300 0.008 0.000 1.157 66 P CA 0.709 63.816 63.100 0.011 0.000 0.799 66 P CB 0.578 32.297 31.700 0.032 0.000 0.809 67 I N -1.107 119.487 120.570 0.040 0.000 2.752 67 I HA 0.381 4.552 4.170 0.000 0.000 0.295 67 I C -1.761 174.411 176.117 0.092 0.000 1.219 67 I CA -1.238 60.087 61.300 0.042 0.000 1.030 67 I CB 2.156 40.167 38.000 0.019 0.000 1.259 67 I HN -0.375 nan 8.210 nan 0.000 0.423 68 I N 6.659 127.305 120.570 0.127 0.000 2.478 68 I HA 0.445 4.615 4.170 0.000 0.000 0.287 68 I C -0.337 175.924 176.117 0.239 0.000 1.042 68 I CA -0.668 60.766 61.300 0.223 0.000 1.067 68 I CB 1.946 40.148 38.000 0.337 0.000 1.233 68 I HN 0.544 nan 8.210 nan 0.000 0.431 69 R N 5.504 126.139 120.500 0.224 0.000 2.490 69 R HA 0.443 4.783 4.340 0.000 0.000 0.280 69 R C -1.795 174.712 176.300 0.345 0.000 1.077 69 R CA 0.018 56.218 56.100 0.166 0.000 1.065 69 R CB 0.905 31.162 30.300 -0.072 0.000 1.003 69 R HN 0.628 nan 8.270 nan 0.000 0.470 70 Y N 4.720 125.034 120.300 0.023 0.000 2.573 70 Y HA 0.269 4.819 4.550 0.001 0.000 0.328 70 Y C -2.490 173.355 175.900 -0.091 0.000 1.170 70 Y CA -1.661 56.346 58.100 -0.156 0.000 1.078 70 Y CB 2.360 40.409 38.460 -0.684 0.000 1.341 70 Y HN 0.530 nan 8.280 nan 0.000 0.459 71 P HA 0.355 nan 4.420 nan 0.000 0.268 71 P C -0.098 177.028 177.300 -0.290 0.000 1.329 71 P CA 0.789 63.172 63.100 -1.195 0.000 0.899 71 P CB 1.133 32.007 31.700 -1.377 0.000 1.378 72 G N -1.786 107.055 108.800 0.068 0.000 2.451 72 G HA2 0.502 4.462 3.960 0.000 0.000 0.292 72 G HA3 0.502 4.462 3.960 0.000 0.000 0.292 72 G C -0.697 174.361 174.900 0.264 0.000 1.427 72 G CA -0.002 45.301 45.100 0.338 0.000 0.792 72 G HN 0.243 nan 8.290 nan 0.000 0.498 73 G N -0.414 108.562 108.800 0.294 0.000 2.758 73 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 73 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 73 G C 0.600 175.734 174.900 0.391 0.000 1.389 73 G CA 0.392 45.788 45.100 0.493 0.000 0.845 73 G HN 1.140 nan 8.290 nan 0.000 0.572 74 N N -0.498 118.462 118.700 0.433 0.000 2.192 74 N HA -0.128 4.612 4.740 0.000 0.000 0.188 74 N C 1.994 177.634 175.510 0.216 0.000 1.013 74 N CA 1.961 55.175 53.050 0.274 0.000 0.863 74 N CB -0.377 38.186 38.487 0.126 0.000 0.990 74 N HN 0.631 nan 8.380 nan 0.000 0.430 75 F N 1.254 121.324 119.950 0.200 0.000 2.120 75 F HA -0.184 4.343 4.527 0.000 0.000 0.300 75 F C 2.236 178.063 175.800 0.045 0.000 1.095 75 F CA 0.959 59.030 58.000 0.118 0.000 1.249 75 F CB -0.393 38.675 39.000 0.112 0.000 0.995 75 F HN -0.107 nan 8.300 nan 0.000 0.480 76 V N -0.731 119.249 119.914 0.111 0.000 2.626 76 V HA -0.208 3.913 4.120 0.000 0.000 0.252 76 V C 2.200 178.307 176.094 0.021 0.000 1.067 76 V CA 2.210 64.528 62.300 0.030 0.000 1.081 76 V CB -0.488 31.411 31.823 0.127 0.000 0.686 76 V HN 0.429 nan 8.190 nan 0.000 0.468 77 S N 0.137 115.850 115.700 0.022 0.000 2.515 77 S HA 0.018 4.488 4.470 0.000 0.000 0.231 77 S C 1.540 176.132 174.600 -0.013 0.000 0.987 77 S CA 0.983 59.198 58.200 0.025 0.000 0.936 77 S CB 0.115 63.333 63.200 0.029 0.000 0.766 77 S HN 0.756 nan 8.310 nan 0.000 0.528 78 G N -0.581 108.175 108.800 -0.075 0.000 3.519 78 G HA2 0.238 4.198 3.960 0.000 0.000 0.269 78 G HA3 0.238 4.198 3.960 0.000 0.000 0.269 78 G C -0.249 174.588 174.900 -0.105 0.000 1.028 78 G CA -0.255 44.796 45.100 -0.082 0.000 0.809 78 G HN 0.395 nan 8.290 nan 0.000 0.521 79 Y N 2.029 122.142 120.300 -0.311 0.000 2.323 79 Y HA 0.515 5.066 4.550 0.000 0.000 0.331 79 Y C -0.730 175.084 175.900 -0.144 0.000 1.092 79 Y CA -1.904 55.985 58.100 -0.352 0.000 1.150 79 Y CB 1.041 39.184 38.460 -0.528 0.000 1.200 79 Y HN -0.059 nan 8.280 nan 0.000 0.472 80 N N 7.303 125.656 118.700 -0.577 0.000 2.457 80 N HA 0.020 4.761 4.740 0.000 0.000 0.250 80 N C 0.933 175.858 175.510 -0.974 0.000 0.982 80 N CA -0.451 52.235 53.050 -0.606 0.000 0.941 80 N CB 0.533 38.768 38.487 -0.420 0.000 1.120 80 N HN 0.968 nan 8.380 nan 0.000 0.505 81 W N 2.856 123.724 121.300 -0.720 0.000 2.350 81 W HA -0.140 4.520 4.660 0.000 0.000 0.289 81 W C 0.181 176.499 176.519 -0.335 0.000 1.215 81 W CA 0.659 57.682 57.345 -0.537 0.000 1.236 81 W CB -0.409 28.944 29.460 -0.179 0.000 1.130 81 W HN 0.381 nan 8.180 nan 0.000 0.541 82 E N 1.016 120.601 120.200 -1.024 0.000 2.268 82 E HA -0.163 4.188 4.350 0.000 0.000 0.195 82 E C 1.523 177.915 176.600 -0.348 0.000 0.995 82 E CA 1.644 57.551 56.400 -0.822 0.000 0.836 82 E CB -0.458 28.699 29.700 -0.905 0.000 0.763 82 E HN 0.140 nan 8.360 nan 0.000 0.491 83 D N -0.363 119.843 120.400 -0.324 0.000 2.264 83 D HA -0.055 4.585 4.640 0.000 0.000 0.208 83 D C 1.563 177.858 176.300 -0.008 0.000 0.966 83 D CA 1.160 55.071 54.000 -0.149 0.000 0.864 83 D CB -0.133 40.586 40.800 -0.135 0.000 0.933 83 D HN 0.302 nan 8.370 nan 0.000 0.499 84 G N 0.186 109.012 108.800 0.042 0.000 3.393 84 G HA2 0.298 4.258 3.960 0.000 0.000 0.255 84 G HA3 0.298 4.258 3.960 0.000 0.000 0.255 84 G C 0.474 175.463 174.900 0.149 0.000 1.097 84 G CA 0.014 45.227 45.100 0.189 0.000 0.780 84 G HN 0.200 nan 8.290 nan 0.000 0.540 85 V N -3.243 116.704 119.914 0.056 0.000 3.046 85 V HA 0.990 5.110 4.120 0.000 0.000 0.316 85 V C 0.581 176.526 176.094 -0.249 0.000 1.104 85 V CA -0.278 62.011 62.300 -0.018 0.000 1.006 85 V CB 1.101 32.985 31.823 0.102 0.000 1.058 85 V HN 1.344 nan 8.190 nan 0.000 0.440 86 G N 2.376 110.810 108.800 -0.609 0.000 2.760 86 G HA2 -0.069 3.892 3.960 0.000 0.000 0.246 86 G HA3 -0.069 3.892 3.960 0.000 0.000 0.246 86 G C -2.929 171.907 174.900 -0.106 0.000 1.359 86 G CA -0.396 44.347 45.100 -0.595 0.000 0.861 86 G HN 0.982 nan 8.290 nan 0.000 0.541 87 P HA 0.159 nan 4.420 nan 0.000 0.264 87 P C 0.959 178.287 177.300 0.047 0.000 1.183 87 P CA 0.009 63.142 63.100 0.055 0.000 0.763 87 P CB 0.560 32.306 31.700 0.076 0.000 0.807 88 K N 3.108 123.545 120.400 0.060 0.000 2.152 88 K HA -0.217 4.104 4.320 0.000 0.000 0.206 88 K C 1.619 178.251 176.600 0.054 0.000 1.048 88 K CA 1.563 57.889 56.287 0.064 0.000 0.933 88 K CB -0.249 32.297 32.500 0.075 0.000 0.721 88 K HN 0.628 nan 8.250 nan 0.000 0.447 89 E N 1.047 121.276 120.200 0.049 0.000 2.268 89 E HA -0.184 4.166 4.350 0.000 0.000 0.195 89 E C 1.099 177.721 176.600 0.036 0.000 0.995 89 E CA 0.834 57.258 56.400 0.041 0.000 0.836 89 E CB 0.225 29.948 29.700 0.039 0.000 0.763 89 E HN 0.157 nan 8.360 nan 0.000 0.491 90 Q N 0.162 119.984 119.800 0.037 0.000 2.360 90 Q HA 0.167 4.508 4.340 0.000 0.000 0.202 90 Q C -0.253 175.761 176.000 0.022 0.000 0.915 90 Q CA 0.111 55.932 55.803 0.031 0.000 0.943 90 Q CB 0.552 29.313 28.738 0.039 0.000 1.064 90 Q HN 0.067 nan 8.270 nan 0.000 0.511 91 R N 2.205 122.724 120.500 0.030 0.000 2.298 91 R HA 0.218 4.559 4.340 0.000 0.000 0.310 91 R C -2.194 174.127 176.300 0.034 0.000 1.068 91 R CA -1.447 54.673 56.100 0.034 0.000 0.957 91 R CB 0.181 30.518 30.300 0.061 0.000 1.003 91 R HN 0.058 nan 8.270 nan 0.000 0.454 92 P HA 0.163 nan 4.420 nan 0.000 0.281 92 P C -0.857 176.466 177.300 0.038 0.000 1.249 92 P CA -0.526 62.584 63.100 0.017 0.000 0.810 92 P CB 0.919 32.615 31.700 -0.005 0.000 1.008 93 R N 2.035 122.552 120.500 0.027 0.000 2.340 93 R HA 0.397 4.737 4.340 0.000 0.000 0.300 93 R C 0.465 176.782 176.300 0.029 0.000 1.069 93 R CA -0.438 55.685 56.100 0.038 0.000 0.984 93 R CB 0.657 30.968 30.300 0.018 0.000 1.003 93 R HN 0.364 nan 8.270 nan 0.000 0.459 94 R N 2.554 123.093 120.500 0.067 0.000 2.803 94 R HA 0.388 4.729 4.340 0.000 0.000 0.276 94 R C -0.491 175.855 176.300 0.076 0.000 0.978 94 R CA -1.022 55.112 56.100 0.056 0.000 0.939 94 R CB 1.362 31.716 30.300 0.090 0.000 1.179 94 R HN 0.487 nan 8.270 nan 0.000 0.472 95 L N 2.200 123.432 121.223 0.014 0.000 2.283 95 L HA 0.143 4.483 4.340 0.000 0.000 0.287 95 L C 0.283 177.276 176.870 0.205 0.000 1.073 95 L CA -0.552 54.318 54.840 0.049 0.000 0.822 95 L CB 0.415 42.330 42.059 -0.241 0.000 1.186 95 L HN 0.462 nan 8.230 nan 0.000 0.436 96 D N 3.940 124.552 120.400 0.352 0.000 2.352 96 D HA 0.130 4.770 4.640 0.000 0.000 0.245 96 D C 0.951 177.444 176.300 0.321 0.000 1.224 96 D CA -0.170 54.020 54.000 0.317 0.000 0.879 96 D CB 0.955 42.035 40.800 0.467 0.000 1.057 96 D HN 0.395 nan 8.370 nan 0.000 0.491 97 L N 3.270 124.609 121.223 0.194 0.000 2.376 97 L HA 0.010 4.351 4.340 0.000 0.000 0.219 97 L C 2.296 179.159 176.870 -0.012 0.000 1.133 97 L CA 0.634 55.566 54.840 0.155 0.000 0.816 97 L CB -0.434 41.691 42.059 0.110 0.000 0.933 97 L HN 0.487 nan 8.230 nan 0.000 0.449 98 A N 0.075 122.836 122.820 -0.098 0.000 1.877 98 A HA -0.186 4.134 4.320 0.000 0.000 0.216 98 A C 1.477 178.600 177.584 -0.769 0.000 1.186 98 A CA 1.462 53.222 52.037 -0.462 0.000 0.620 98 A CB -0.602 18.105 19.000 -0.487 0.000 0.822 98 A HN 0.605 nan 8.150 nan 0.000 0.443 99 W N -0.698 120.664 121.300 0.103 0.000 2.846 99 W HA 0.348 5.009 4.660 0.000 0.000 0.391 99 W C 0.069 176.553 176.519 -0.060 0.000 1.011 99 W CA -0.467 56.895 57.345 0.027 0.000 1.832 99 W CB 0.665 30.147 29.460 0.038 0.000 1.151 99 W HN 0.034 nan 8.180 nan 0.000 0.582 100 K N 0.766 121.158 120.400 -0.013 0.000 3.156 100 K HA -0.194 4.126 4.320 0.000 0.000 0.266 100 K C -0.359 176.057 176.600 -0.306 0.000 0.966 100 K CA 0.991 57.011 56.287 -0.444 0.000 0.719 100 K CB -2.146 29.951 32.500 -0.671 0.000 1.333 100 K HN 0.138 nan 8.250 nan 0.000 0.468 101 S N -0.469 115.354 115.700 0.206 0.000 2.638 101 S HA 0.546 5.017 4.470 0.000 0.000 0.302 101 S C 0.054 174.950 174.600 0.493 0.000 1.096 101 S CA -0.923 57.468 58.200 0.318 0.000 0.953 101 S CB 2.706 66.054 63.200 0.247 0.000 1.107 101 S HN 0.087 nan 8.310 nan 0.000 0.503 102 V N 2.450 122.587 119.914 0.371 0.000 2.385 102 V HA 0.309 4.429 4.120 0.000 0.000 0.269 102 V C 0.069 176.278 176.094 0.191 0.000 1.043 102 V CA -0.357 62.097 62.300 0.257 0.000 0.906 102 V CB 0.826 32.747 31.823 0.164 0.000 0.995 102 V HN 0.818 nan 8.190 nan 0.000 0.467 103 E N 3.637 123.976 120.200 0.233 0.000 2.130 103 E HA 0.235 4.586 4.350 0.000 0.000 0.284 103 E C 1.142 177.845 176.600 0.172 0.000 1.018 103 E CA 0.013 56.566 56.400 0.255 0.000 0.817 103 E CB 1.498 31.471 29.700 0.454 0.000 1.078 103 E HN 0.773 nan 8.360 nan 0.000 0.396 104 T N 1.541 116.134 114.554 0.066 0.000 3.055 104 T HA -0.033 4.317 4.350 0.000 0.000 0.265 104 T C 0.422 175.210 174.700 0.145 0.000 1.111 104 T CA 0.471 62.603 62.100 0.054 0.000 1.118 104 T CB -0.282 68.554 68.868 -0.053 0.000 0.909 104 T HN 0.626 nan 8.240 nan 0.000 0.501 105 N N 1.087 119.950 118.700 0.272 0.000 2.741 105 N HA -0.204 4.536 4.740 0.000 0.000 0.251 105 N C 0.677 176.354 175.510 0.279 0.000 1.112 105 N CA 1.060 54.312 53.050 0.337 0.000 0.750 105 N CB -1.348 37.300 38.487 0.268 0.000 1.119 105 N HN 0.787 nan 8.380 nan 0.000 0.561 106 E N -0.112 120.247 120.200 0.266 0.000 2.160 106 E HA -0.097 4.254 4.350 0.000 0.000 0.195 106 E C 0.331 177.026 176.600 0.159 0.000 0.991 106 E CA 0.783 57.315 56.400 0.219 0.000 0.810 106 E CB 0.238 30.088 29.700 0.251 0.000 0.742 106 E HN 0.263 nan 8.360 nan 0.000 0.466 107 I N 0.917 121.628 120.570 0.234 0.000 2.354 107 I HA 0.339 4.509 4.170 0.000 0.000 0.292 107 I C 0.680 176.996 176.117 0.332 0.000 0.989 107 I CA -0.124 61.223 61.300 0.078 0.000 1.188 107 I CB 0.969 38.834 38.000 -0.225 0.000 1.342 107 I HN 0.041 nan 8.210 nan 0.000 0.457 108 G N 4.679 113.654 108.800 0.292 0.000 3.176 108 G HA2 0.475 4.435 3.960 0.000 0.000 0.272 108 G HA3 0.475 4.435 3.960 0.000 0.000 0.272 108 G C 0.551 175.673 174.900 0.370 0.000 1.349 108 G CA -0.540 44.789 45.100 0.381 0.000 0.953 108 G HN 0.527 nan 8.290 nan 0.000 0.559 109 L N -1.312 120.146 121.223 0.393 0.000 2.083 109 L HA 0.069 4.409 4.340 0.000 0.000 0.209 109 L C 1.851 178.806 176.870 0.140 0.000 1.083 109 L CA 1.940 56.997 54.840 0.362 0.000 0.752 109 L CB -0.706 41.574 42.059 0.368 0.000 0.899 109 L HN 0.322 nan 8.230 nan 0.000 0.433 110 N N 0.685 119.438 118.700 0.089 0.000 2.142 110 N HA -0.171 4.570 4.740 0.000 0.000 0.186 110 N C 1.821 177.312 175.510 -0.033 0.000 1.023 110 N CA 1.724 54.663 53.050 -0.185 0.000 0.852 110 N CB -0.208 37.975 38.487 -0.507 0.000 0.998 110 N HN 0.564 nan 8.380 nan 0.000 0.424 111 E N 0.208 120.493 120.200 0.141 0.000 2.106 111 E HA -0.076 4.274 4.350 0.000 0.000 0.192 111 E C 1.556 178.270 176.600 0.191 0.000 0.984 111 E CA 0.437 56.994 56.400 0.260 0.000 0.806 111 E CB -0.318 29.512 29.700 0.217 0.000 0.750 111 E HN 0.297 nan 8.360 nan 0.000 0.458 112 F N 0.531 120.433 119.950 -0.080 0.000 2.186 112 F HA -0.176 4.351 4.527 0.001 0.000 0.299 112 F C 1.831 177.490 175.800 -0.235 0.000 1.090 112 F CA 1.089 58.908 58.000 -0.301 0.000 1.307 112 F CB 0.049 38.525 39.000 -0.875 0.000 1.019 112 F HN -0.010 nan 8.300 nan 0.000 0.489 113 M N -0.022 119.449 119.600 -0.215 0.000 2.159 113 M HA -0.192 4.288 4.480 0.000 0.000 0.263 113 M C 1.776 177.949 176.300 -0.213 0.000 1.063 113 M CA 1.345 56.470 55.300 -0.291 0.000 1.110 113 M CB -1.362 30.941 32.600 -0.494 0.000 1.374 113 M HN 0.102 nan 8.290 nan 0.000 0.411 114 D N -1.000 119.359 120.400 -0.067 0.000 2.117 114 D HA -0.195 4.445 4.640 0.000 0.000 0.197 114 D C 1.763 177.907 176.300 -0.261 0.000 0.987 114 D CA 1.002 55.009 54.000 0.012 0.000 0.829 114 D CB -0.363 40.604 40.800 0.278 0.000 0.961 114 D HN 0.520 nan 8.370 nan 0.000 0.460 115 W N 2.012 122.854 121.300 -0.763 0.000 2.355 115 W HA -0.133 4.528 4.660 0.001 0.000 0.309 115 W C 2.421 178.482 176.519 -0.765 0.000 1.206 115 W CA 2.347 59.025 57.345 -1.112 0.000 1.284 115 W CB -0.387 28.228 29.460 -1.408 0.000 1.145 115 W HN -0.040 nan 8.180 nan 0.000 0.502 116 A N 0.390 122.755 122.820 -0.758 0.000 1.940 116 A HA -0.260 4.060 4.320 0.000 0.000 0.219 116 A C 2.015 179.259 177.584 -0.567 0.000 1.176 116 A CA 2.138 53.733 52.037 -0.736 0.000 0.631 116 A CB -1.006 17.677 19.000 -0.529 0.000 0.814 116 A HN 0.411 nan 8.150 nan 0.000 0.446 117 K N -0.619 119.534 120.400 -0.412 0.000 2.063 117 K HA -0.138 4.183 4.320 0.000 0.000 0.208 117 K C 2.032 178.436 176.600 -0.326 0.000 1.048 117 K CA 1.853 57.973 56.287 -0.277 0.000 0.928 117 K CB -0.257 32.147 32.500 -0.160 0.000 0.713 117 K HN 0.515 nan 8.250 nan 0.000 0.442 118 M N 0.702 120.038 119.600 -0.439 0.000 2.229 118 M HA -0.096 4.384 4.480 0.000 0.000 0.264 118 M C 2.058 178.076 176.300 -0.469 0.000 1.063 118 M CA 1.223 56.278 55.300 -0.408 0.000 1.114 118 M CB -0.196 32.141 32.600 -0.438 0.000 1.387 118 M HN 0.148 nan 8.290 nan 0.000 0.420 119 V N -2.767 116.737 119.914 -0.684 0.000 3.649 119 V HA 0.463 4.583 4.120 0.000 0.000 0.275 119 V C 1.154 177.019 176.094 -0.382 0.000 1.281 119 V CA 0.557 62.504 62.300 -0.589 0.000 1.143 119 V CB -0.823 30.473 31.823 -0.878 0.000 0.892 119 V HN 0.661 nan 8.190 nan 0.000 0.441 120 G N -0.055 108.548 108.800 -0.327 0.000 2.147 120 G HA2 -0.028 3.932 3.960 0.000 0.000 0.244 120 G HA3 -0.028 3.932 3.960 0.000 0.000 0.244 120 G C 0.209 175.000 174.900 -0.182 0.000 1.005 120 G CA 0.309 45.282 45.100 -0.212 0.000 0.713 120 G HN 1.691 nan 8.290 nan 0.000 0.515 121 A N -0.081 122.602 122.820 -0.229 0.000 2.324 121 A HA 0.781 5.101 4.320 0.000 0.000 0.330 121 A C 0.412 177.922 177.584 -0.124 0.000 1.165 121 A CA 0.174 52.120 52.037 -0.151 0.000 0.813 121 A CB 0.729 19.642 19.000 -0.146 0.000 1.197 121 A HN 0.990 nan 8.150 nan 0.000 0.484 122 E N 0.853 121.013 120.200 -0.066 0.000 2.369 122 E HA 0.517 4.867 4.350 0.000 0.000 0.255 122 E C -1.012 175.577 176.600 -0.019 0.000 1.172 122 E CA -0.662 55.709 56.400 -0.048 0.000 0.932 122 E CB 0.888 30.570 29.700 -0.030 0.000 1.040 122 E HN 0.213 nan 8.360 nan 0.000 0.454 123 V N 1.790 121.690 119.914 -0.024 0.000 2.459 123 V HA 0.171 4.291 4.120 0.000 0.000 0.295 123 V C -0.504 175.548 176.094 -0.069 0.000 1.029 123 V CA -1.018 61.299 62.300 0.028 0.000 0.874 123 V CB 1.334 33.199 31.823 0.071 0.000 0.985 123 V HN 0.748 nan 8.190 nan 0.000 0.438 124 N N 4.346 123.029 118.700 -0.028 0.000 2.645 124 N HA 0.315 5.056 4.740 0.000 0.000 0.233 124 N C -0.615 174.828 175.510 -0.111 0.000 1.058 124 N CA -0.372 52.620 53.050 -0.097 0.000 0.942 124 N CB 0.780 39.242 38.487 -0.042 0.000 1.210 124 N HN 0.647 nan 8.380 nan 0.000 0.512 125 M N 3.285 122.697 119.600 -0.314 0.000 2.180 125 M HA 0.532 5.012 4.480 0.000 0.000 0.358 125 M C -0.539 175.731 176.300 -0.051 0.000 1.233 125 M CA -0.531 54.606 55.300 -0.272 0.000 1.114 125 M CB 0.917 33.067 32.600 -0.749 0.000 1.594 125 M HN 0.533 nan 8.290 nan 0.000 0.467 126 A N 4.889 127.740 122.820 0.052 0.000 2.306 126 A HA 0.724 5.044 4.320 0.000 0.000 0.314 126 A C -0.797 176.915 177.584 0.214 0.000 1.164 126 A CA -0.633 51.488 52.037 0.141 0.000 0.822 126 A CB 0.607 19.659 19.000 0.087 0.000 1.130 126 A HN 1.085 nan 8.150 nan 0.000 0.496 127 V N 0.750 120.814 119.914 0.250 0.000 2.630 127 V HA 0.549 4.669 4.120 0.000 0.000 0.305 127 V C 0.019 176.224 176.094 0.185 0.000 1.046 127 V CA -1.173 61.264 62.300 0.229 0.000 0.934 127 V CB 1.673 33.611 31.823 0.192 0.000 1.003 127 V HN 0.844 nan 8.190 nan 0.000 0.451 128 N N 3.338 122.146 118.700 0.179 0.000 2.420 128 N HA 0.284 5.024 4.740 0.000 0.000 0.262 128 N C -0.151 175.429 175.510 0.116 0.000 1.144 128 N CA -0.118 53.016 53.050 0.140 0.000 0.952 128 N CB 0.642 39.206 38.487 0.128 0.000 1.081 128 N HN 0.862 nan 8.380 nan 0.000 0.480 129 L N 2.719 124.014 121.223 0.120 0.000 3.066 129 L HA 0.361 4.701 4.340 0.000 0.000 0.265 129 L C 1.568 178.495 176.870 0.095 0.000 1.232 129 L CA -0.371 54.539 54.840 0.117 0.000 1.031 129 L CB 0.596 42.763 42.059 0.180 0.000 1.379 129 L HN 0.589 nan 8.230 nan 0.000 0.563 130 G N 0.372 109.211 108.800 0.066 0.000 2.695 130 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 130 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 130 G C 1.437 176.351 174.900 0.024 0.000 1.295 130 G CA 1.101 46.225 45.100 0.038 0.000 0.882 130 G HN 0.290 nan 8.290 nan 0.000 0.570 131 T N -1.302 113.261 114.554 0.015 0.000 3.081 131 T HA 0.354 4.704 4.350 0.000 0.000 0.255 131 T C 1.147 175.850 174.700 0.005 0.000 1.113 131 T CA 0.039 62.140 62.100 0.003 0.000 1.082 131 T CB 0.154 69.015 68.868 -0.012 0.000 0.939 131 T HN 0.191 nan 8.240 nan 0.000 0.506 132 R N -0.733 119.779 120.500 0.020 0.000 3.029 132 R HA 0.777 5.118 4.340 0.000 0.000 0.239 132 R C 0.243 176.564 176.300 0.035 0.000 1.351 132 R CA -0.829 55.286 56.100 0.025 0.000 1.052 132 R CB 1.597 31.918 30.300 0.036 0.000 1.354 132 R HN 0.250 nan 8.270 nan 0.000 0.499 133 G N -0.279 108.541 108.800 0.033 0.000 3.000 133 G HA2 0.210 4.170 3.960 0.000 0.000 0.170 133 G HA3 0.210 4.170 3.960 0.000 0.000 0.170 133 G C 0.568 175.477 174.900 0.015 0.000 1.160 133 G CA -0.343 44.770 45.100 0.021 0.000 0.945 133 G HN 0.615 nan 8.290 nan 0.000 0.593 134 I N -1.222 119.346 120.570 -0.002 0.000 2.439 134 I HA 0.100 4.270 4.170 0.000 0.000 0.251 134 I C 1.765 177.883 176.117 0.001 0.000 1.139 134 I CA 2.382 63.673 61.300 -0.016 0.000 1.438 134 I CB -0.145 37.838 38.000 -0.028 0.000 1.085 134 I HN 0.338 nan 8.210 nan 0.000 0.427 135 D N 1.802 122.215 120.400 0.022 0.000 2.097 135 D HA -0.126 4.514 4.640 0.000 0.000 0.197 135 D C 2.259 178.591 176.300 0.053 0.000 0.984 135 D CA 1.847 55.871 54.000 0.040 0.000 0.826 135 D CB 0.044 40.873 40.800 0.049 0.000 0.973 135 D HN 0.435 nan 8.370 nan 0.000 0.460 136 A N 0.324 123.191 122.820 0.078 0.000 1.972 136 A HA 0.040 4.360 4.320 0.000 0.000 0.219 136 A C 2.308 179.953 177.584 0.101 0.000 1.169 136 A CA 2.055 54.193 52.037 0.168 0.000 0.635 136 A CB -0.909 18.206 19.000 0.191 0.000 0.810 136 A HN 0.326 nan 8.150 nan 0.000 0.446 137 A N 0.962 123.791 122.820 0.015 0.000 1.873 137 A HA -0.155 4.165 4.320 0.000 0.000 0.215 137 A C 2.224 179.706 177.584 -0.171 0.000 1.186 137 A CA 1.638 53.629 52.037 -0.077 0.000 0.616 137 A CB -0.516 18.440 19.000 -0.073 0.000 0.823 137 A HN 0.718 nan 8.150 nan 0.000 0.442 138 R N -0.520 119.913 120.500 -0.111 0.000 2.092 138 R HA -0.084 4.256 4.340 0.000 0.000 0.231 138 R C 1.528 177.747 176.300 -0.136 0.000 1.119 138 R CA 1.647 57.678 56.100 -0.115 0.000 0.970 138 R CB -0.657 29.626 30.300 -0.027 0.000 0.864 138 R HN 0.361 nan 8.270 nan 0.000 0.440 139 N N 1.053 119.669 118.700 -0.140 0.000 2.188 139 N HA -0.126 4.614 4.740 0.000 0.000 0.184 139 N C 1.674 176.933 175.510 -0.419 0.000 1.018 139 N CA 0.968 53.831 53.050 -0.312 0.000 0.858 139 N CB -0.263 37.956 38.487 -0.447 0.000 0.989 139 N HN 0.177 nan 8.380 nan 0.000 0.426 140 L N 0.858 121.768 121.223 -0.521 0.000 2.056 140 L HA -0.016 4.324 4.340 0.000 0.000 0.207 140 L C 1.911 178.596 176.870 -0.309 0.000 1.078 140 L CA 1.166 55.490 54.840 -0.859 0.000 0.749 140 L CB -0.541 40.955 42.059 -0.938 0.000 0.901 140 L HN -0.116 nan 8.230 nan 0.000 0.433 141 V N 0.034 119.737 119.914 -0.351 0.000 2.343 141 V HA -0.311 3.809 4.120 0.000 0.000 0.247 141 V C 2.593 178.669 176.094 -0.030 0.000 1.051 141 V CA 2.037 64.145 62.300 -0.321 0.000 1.036 141 V CB -0.749 30.729 31.823 -0.575 0.000 0.654 141 V HN 0.634 nan 8.190 nan 0.000 0.451 142 E N -0.499 119.685 120.200 -0.027 0.000 2.031 142 E HA -0.294 4.057 4.350 0.000 0.000 0.193 142 E C 2.245 178.956 176.600 0.185 0.000 0.994 142 E CA 1.812 58.274 56.400 0.102 0.000 0.800 142 E CB -0.353 29.413 29.700 0.109 0.000 0.752 142 E HN 0.670 nan 8.360 nan 0.000 0.447 143 Y N 0.778 121.089 120.300 0.017 0.000 2.114 143 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 143 Y C 2.368 178.319 175.900 0.085 0.000 1.165 143 Y CA 2.098 60.242 58.100 0.073 0.000 1.148 143 Y CB -0.455 37.947 38.460 -0.096 0.000 0.972 143 Y HN 0.221 nan 8.280 nan 0.000 0.504 144 C N 0.120 119.587 119.300 0.278 0.000 2.457 144 C HA -0.061 4.399 4.460 0.000 0.000 0.278 144 C C 2.068 177.167 174.990 0.181 0.000 1.309 144 C CA 1.399 60.600 59.018 0.304 0.000 1.735 144 C CB -1.014 27.028 27.740 0.503 0.000 1.992 144 C HN 0.619 nan 8.230 nan 0.000 0.493 145 N N -1.644 117.173 118.700 0.196 0.000 2.332 145 N HA 0.082 4.822 4.740 0.000 0.000 0.190 145 N C 0.267 175.848 175.510 0.118 0.000 1.117 145 N CA 0.176 53.330 53.050 0.173 0.000 0.883 145 N CB -0.327 38.295 38.487 0.225 0.000 1.089 145 N HN 0.577 nan 8.380 nan 0.000 0.480 146 H N 1.858 120.957 119.070 0.048 0.000 2.646 146 H HA 0.188 4.744 4.556 0.001 0.000 0.325 146 H C -1.521 173.812 175.328 0.009 0.000 1.075 146 H CA -1.335 54.736 56.048 0.038 0.000 1.421 146 H CB 1.399 31.194 29.762 0.055 0.000 1.461 146 H HN -0.048 nan 8.280 nan 0.000 0.525 147 P HA -0.081 nan 4.420 nan 0.000 0.214 147 P C -0.591 176.638 177.300 -0.117 0.000 1.162 147 P CA 1.543 64.514 63.100 -0.214 0.000 0.879 147 P CB 0.380 31.941 31.700 -0.232 0.000 0.786 148 S N -5.567 110.085 115.700 -0.080 0.000 2.688 148 S HA 0.484 4.954 4.470 0.000 0.000 0.266 148 S C 0.420 175.101 174.600 0.134 0.000 1.061 148 S CA -0.121 58.099 58.200 0.032 0.000 0.844 148 S CB 0.371 63.562 63.200 -0.014 0.000 1.103 148 S HN 0.471 nan 8.310 nan 0.000 0.471 149 G N 0.053 108.911 108.800 0.097 0.000 2.141 149 G HA2 -0.004 3.956 3.960 0.000 0.000 0.242 149 G HA3 -0.004 3.956 3.960 0.000 0.000 0.242 149 G C 0.149 175.115 174.900 0.111 0.000 0.982 149 G CA 0.733 45.891 45.100 0.098 0.000 0.662 149 G HN 2.186 nan 8.290 nan 0.000 0.527 150 S N -1.786 113.987 115.700 0.121 0.000 2.632 150 S HA 0.666 5.136 4.470 0.000 0.000 0.289 150 S C 0.619 175.270 174.600 0.085 0.000 1.115 150 S CA 0.048 58.303 58.200 0.092 0.000 0.889 150 S CB 1.864 65.091 63.200 0.045 0.000 1.116 150 S HN 0.990 nan 8.310 nan 0.000 0.486 151 Y N 1.242 121.526 120.300 -0.028 0.000 2.081 151 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 151 Y C 1.687 177.543 175.900 -0.074 0.000 1.163 151 Y CA 2.032 60.064 58.100 -0.114 0.000 1.135 151 Y CB -0.613 37.688 38.460 -0.265 0.000 0.970 151 Y HN 0.798 nan 8.280 nan 0.000 0.498 152 Y N -0.098 120.304 120.300 0.170 0.000 2.314 152 Y HA -0.152 4.399 4.550 0.000 0.000 0.293 152 Y C 2.941 178.873 175.900 0.053 0.000 1.129 152 Y CA 1.337 59.558 58.100 0.201 0.000 1.201 152 Y CB -0.773 37.927 38.460 0.399 0.000 0.999 152 Y HN 0.292 nan 8.280 nan 0.000 0.541 153 S N -0.722 115.073 115.700 0.158 0.000 2.371 153 S HA -0.145 4.325 4.470 0.000 0.000 0.224 153 S C 1.523 176.077 174.600 -0.078 0.000 1.029 153 S CA 1.340 59.566 58.200 0.044 0.000 0.978 153 S CB -0.423 62.883 63.200 0.178 0.000 0.833 153 S HN 0.312 nan 8.310 nan 0.000 0.466 154 D N 1.417 121.769 120.400 -0.080 0.000 2.219 154 D HA 0.033 4.673 4.640 0.000 0.000 0.205 154 D C 1.793 177.959 176.300 -0.224 0.000 0.970 154 D CA 0.446 54.368 54.000 -0.130 0.000 0.851 154 D CB -0.425 40.312 40.800 -0.105 0.000 0.943 154 D HN 0.306 nan 8.370 nan 0.000 0.488 155 L N 1.027 122.059 121.223 -0.319 0.000 2.017 155 L HA -0.105 4.235 4.340 0.000 0.000 0.208 155 L C 2.276 178.911 176.870 -0.391 0.000 1.073 155 L CA 1.581 56.188 54.840 -0.389 0.000 0.745 155 L CB -0.314 41.568 42.059 -0.296 0.000 0.894 155 L HN -0.142 nan 8.230 nan 0.000 0.432 156 R N -0.280 119.987 120.500 -0.389 0.000 2.081 156 R HA -0.164 4.176 4.340 0.000 0.000 0.235 156 R C 2.304 178.536 176.300 -0.113 0.000 1.131 156 R CA 2.042 57.849 56.100 -0.489 0.000 0.960 156 R CB -0.423 29.303 30.300 -0.956 0.000 0.856 156 R HN 0.467 nan 8.270 nan 0.000 0.436 157 I N 0.790 121.279 120.570 -0.135 0.000 2.226 157 I HA -0.252 3.919 4.170 0.000 0.000 0.245 157 I C 2.578 178.688 176.117 -0.013 0.000 1.100 157 I CA 1.374 62.643 61.300 -0.051 0.000 1.374 157 I CB -0.428 37.532 38.000 -0.066 0.000 1.057 157 I HN 0.259 nan 8.210 nan 0.000 0.413 158 A N -0.101 122.679 122.820 -0.068 0.000 1.972 158 A HA -0.218 4.103 4.320 0.000 0.000 0.219 158 A C 1.959 179.615 177.584 0.120 0.000 1.169 158 A CA 1.483 53.504 52.037 -0.026 0.000 0.635 158 A CB -0.781 18.155 19.000 -0.108 0.000 0.810 158 A HN 0.428 nan 8.150 nan 0.000 0.446 159 H N -1.132 118.041 119.070 0.172 0.000 2.556 159 H HA 0.242 4.798 4.556 0.000 0.000 0.268 159 H C 1.586 177.096 175.328 0.304 0.000 0.996 159 H CA 0.371 56.584 56.048 0.275 0.000 1.157 159 H CB -0.098 29.906 29.762 0.404 0.000 1.355 159 H HN 0.632 nan 8.280 nan 0.000 0.597 160 G N -0.322 108.631 108.800 0.256 0.000 2.154 160 G HA2 -0.220 3.740 3.960 0.000 0.000 0.186 160 G HA3 -0.220 3.740 3.960 0.000 0.000 0.186 160 G C -0.580 174.098 174.900 -0.370 0.000 1.000 160 G CA -0.505 44.565 45.100 -0.051 0.000 0.664 160 G HN 0.347 nan 8.290 nan 0.000 0.513 161 Y N 0.417 120.749 120.300 0.053 0.000 2.787 161 Y HA 0.472 5.022 4.550 0.000 0.000 0.352 161 Y C 1.315 177.165 175.900 -0.084 0.000 1.027 161 Y CA -0.488 57.609 58.100 -0.004 0.000 1.219 161 Y CB 1.237 39.694 38.460 -0.005 0.000 1.110 161 Y HN 0.141 nan 8.280 nan 0.000 0.614 162 K N 0.558 120.953 120.400 -0.008 0.000 2.026 162 K HA -0.076 4.245 4.320 0.000 0.000 0.208 162 K C 0.315 176.891 176.600 -0.039 0.000 1.048 162 K CA 1.228 57.498 56.287 -0.028 0.000 0.929 162 K CB 0.299 32.780 32.500 -0.032 0.000 0.713 162 K HN 0.296 nan 8.250 nan 0.000 0.439 163 E N 2.017 122.201 120.200 -0.026 0.000 2.338 163 E HA 0.143 4.493 4.350 0.000 0.000 0.272 163 E C -2.334 174.219 176.600 -0.079 0.000 1.029 163 E CA -2.714 53.667 56.400 -0.032 0.000 0.872 163 E CB 0.866 30.566 29.700 -0.000 0.000 1.015 163 E HN 0.248 nan 8.360 nan 0.000 0.417 164 P HA 0.033 nan 4.420 nan 0.000 0.269 164 P C 0.575 177.839 177.300 -0.061 0.000 1.215 164 P CA -0.045 62.983 63.100 -0.120 0.000 0.780 164 P CB 0.652 32.329 31.700 -0.038 0.000 0.898 165 H N 1.557 120.670 119.070 0.072 0.000 2.423 165 H HA -0.014 4.542 4.556 0.000 0.000 0.297 165 H C 0.389 175.757 175.328 0.067 0.000 1.075 165 H CA 0.802 56.890 56.048 0.068 0.000 1.342 165 H CB -0.225 29.576 29.762 0.065 0.000 1.395 165 H HN 0.509 nan 8.280 nan 0.000 0.530 166 K N 0.433 120.955 120.400 0.203 0.000 3.419 166 K HA -0.167 4.154 4.320 0.000 0.000 0.272 166 K C -0.535 176.165 176.600 0.167 0.000 0.973 166 K CA 0.149 56.537 56.287 0.169 0.000 0.749 166 K CB -1.823 30.742 32.500 0.109 0.000 1.403 166 K HN 0.289 nan 8.250 nan 0.000 0.456 167 I N 1.164 121.857 120.570 0.204 0.000 2.533 167 I HA -0.059 4.111 4.170 0.000 0.000 0.284 167 I C 1.601 177.833 176.117 0.191 0.000 1.109 167 I CA -0.049 61.282 61.300 0.052 0.000 1.412 167 I CB 0.887 38.724 38.000 -0.270 0.000 1.396 167 I HN 0.213 nan 8.210 nan 0.000 0.543 168 K N 3.900 124.354 120.400 0.090 0.000 2.044 168 K HA 0.079 4.399 4.320 0.000 0.000 0.204 168 K C 0.283 177.031 176.600 0.247 0.000 1.045 168 K CA 1.191 57.583 56.287 0.175 0.000 0.951 168 K CB 0.302 32.865 32.500 0.105 0.000 0.738 168 K HN 0.609 nan 8.250 nan 0.000 0.443 169 T N 0.887 115.489 114.554 0.080 0.000 2.786 169 T HA 0.424 4.775 4.350 0.000 0.000 0.283 169 T C -1.434 173.282 174.700 0.026 0.000 0.992 169 T CA -0.496 61.688 62.100 0.141 0.000 0.954 169 T CB 0.626 69.523 68.868 0.047 0.000 0.934 169 T HN 0.136 nan 8.240 nan 0.000 0.440 170 W N 1.343 122.686 121.300 0.072 0.000 2.761 170 W HA 0.556 5.216 4.660 0.000 0.000 0.340 170 W C -0.489 176.070 176.519 0.068 0.000 1.072 170 W CA -0.971 56.412 57.345 0.063 0.000 1.215 170 W CB 0.963 30.453 29.460 0.050 0.000 1.420 170 W HN 0.506 nan 8.180 nan 0.000 0.519 171 C N 3.122 122.587 119.300 0.275 0.000 2.307 171 C HA 0.421 4.882 4.460 0.000 0.000 0.340 171 C C 0.635 175.766 174.990 0.235 0.000 1.275 171 C CA -0.727 58.415 59.018 0.206 0.000 1.811 171 C CB -0.638 27.178 27.740 0.127 0.000 2.372 171 C HN 0.438 nan 8.230 nan 0.000 0.531 172 L N 5.036 126.393 121.223 0.224 0.000 2.395 172 L HA 0.421 4.762 4.340 0.000 0.000 0.268 172 L C 1.169 178.218 176.870 0.298 0.000 1.223 172 L CA 0.683 55.659 54.840 0.226 0.000 1.093 172 L CB -1.112 41.056 42.059 0.180 0.000 1.349 172 L HN 1.145 nan 8.230 nan 0.000 0.427 173 G N 2.569 111.507 108.800 0.229 0.000 2.741 173 G HA2 -0.303 3.657 3.960 0.000 0.000 0.222 173 G HA3 -0.303 3.657 3.960 0.000 0.000 0.222 173 G C -0.763 174.219 174.900 0.138 0.000 1.364 173 G CA -0.381 44.834 45.100 0.192 0.000 0.866 173 G HN 0.677 nan 8.290 nan 0.000 0.555 174 N N -0.322 118.434 118.700 0.093 0.000 2.310 174 N HA 0.474 5.214 4.740 0.000 0.000 0.292 174 N C -0.076 175.454 175.510 0.034 0.000 1.049 174 N CA 0.323 53.431 53.050 0.096 0.000 0.849 174 N CB 1.544 40.121 38.487 0.150 0.000 1.532 174 N HN 1.096 nan 8.380 nan 0.000 0.479 175 E N 2.795 123.010 120.200 0.025 0.000 2.149 175 E HA -0.261 4.089 4.350 0.000 0.000 0.191 175 E C 0.370 176.821 176.600 -0.249 0.000 1.384 175 E CA 0.392 56.758 56.400 -0.057 0.000 0.698 175 E CB -0.355 29.477 29.700 0.219 0.000 1.086 175 E HN 0.650 nan 8.360 nan 0.000 0.338 176 M N 0.056 119.452 119.600 -0.339 0.000 2.492 176 M HA -0.088 4.392 4.480 0.000 0.000 0.262 176 M C 1.544 177.689 176.300 -0.259 0.000 1.090 176 M CA 1.145 56.286 55.300 -0.265 0.000 1.110 176 M CB -0.245 32.170 32.600 -0.309 0.000 1.407 176 M HN 0.327 nan 8.290 nan 0.000 0.470 177 D N 0.071 120.013 120.400 -0.763 0.000 2.347 177 D HA -0.026 4.614 4.640 0.000 0.000 0.215 177 D C 0.849 176.809 176.300 -0.567 0.000 0.976 177 D CA 0.344 53.838 54.000 -0.843 0.000 0.884 177 D CB -0.490 39.291 40.800 -1.698 0.000 0.915 177 D HN 0.179 nan 8.370 nan 0.000 0.526 178 G N 1.390 109.677 108.800 -0.855 0.000 2.364 178 G HA2 0.299 4.259 3.960 0.000 0.000 0.267 178 G HA3 0.299 4.259 3.960 0.000 0.000 0.267 178 G C -1.796 172.323 174.900 -1.302 0.000 1.233 178 G CA -1.049 43.016 45.100 -1.725 0.000 0.885 178 G HN -0.036 nan 8.290 nan 0.000 0.490 179 P HA -0.089 nan 4.420 nan 0.000 0.225 179 P C 1.103 178.223 177.300 -0.299 0.000 1.148 179 P CA 0.902 63.640 63.100 -0.603 0.000 0.779 179 P CB 0.089 31.616 31.700 -0.289 0.000 0.780 180 W N -1.396 119.825 121.300 -0.132 0.000 3.256 180 W HA 0.341 5.001 4.660 0.000 0.000 0.269 180 W C 0.389 176.855 176.519 -0.088 0.000 1.310 180 W CA -0.390 56.896 57.345 -0.100 0.000 1.673 180 W CB -1.133 28.270 29.460 -0.095 0.000 1.115 180 W HN -0.171 nan 8.180 nan 0.000 0.686 181 Q N 1.961 121.493 119.800 -0.447 0.000 2.259 181 Q HA 0.321 4.661 4.340 0.000 0.000 0.249 181 Q C -0.163 175.790 176.000 -0.079 0.000 0.914 181 Q CA -0.388 55.270 55.803 -0.241 0.000 0.904 181 Q CB 0.760 29.294 28.738 -0.339 0.000 1.213 181 Q HN 0.310 nan 8.270 nan 0.000 0.428 182 I N 3.233 123.785 120.570 -0.030 0.000 2.598 182 I HA 0.113 4.283 4.170 0.000 0.000 0.284 182 I C 1.161 177.279 176.117 0.001 0.000 1.140 182 I CA 0.955 62.250 61.300 -0.010 0.000 1.420 182 I CB 0.173 38.165 38.000 -0.013 0.000 1.387 182 I HN 0.941 nan 8.210 nan 0.000 0.553 183 G N 4.899 113.708 108.800 0.014 0.000 2.273 183 G HA2 -0.302 3.658 3.960 0.000 0.000 0.280 183 G HA3 -0.302 3.658 3.960 0.000 0.000 0.280 183 G C 0.482 175.392 174.900 0.017 0.000 1.047 183 G CA 0.088 45.198 45.100 0.017 0.000 0.869 183 G HN 0.944 nan 8.290 nan 0.000 0.502 184 H N 0.416 119.444 119.070 -0.071 0.000 3.134 184 H HA 0.199 4.755 4.556 0.000 0.000 0.326 184 H C 0.162 175.485 175.328 -0.009 0.000 1.017 184 H CA 1.088 57.080 56.048 -0.093 0.000 1.359 184 H CB 0.437 30.108 29.762 -0.153 0.000 1.300 184 H HN 0.419 nan 8.280 nan 0.000 0.596 185 K N 3.016 123.037 120.400 -0.632 0.000 2.426 185 K HA 0.193 4.513 4.320 0.000 0.000 0.251 185 K C -0.111 176.243 176.600 -0.409 0.000 0.941 185 K CA -0.776 55.249 56.287 -0.438 0.000 0.808 185 K CB 1.985 34.461 32.500 -0.040 0.000 1.265 185 K HN 0.780 nan 8.250 nan 0.000 0.432 186 T N -1.328 113.089 114.554 -0.229 0.000 2.748 186 T HA 0.126 4.477 4.350 0.000 0.000 0.304 186 T C 1.385 176.062 174.700 -0.038 0.000 1.041 186 T CA 0.046 62.161 62.100 0.025 0.000 1.033 186 T CB 0.992 69.856 68.868 -0.007 0.000 0.995 186 T HN 0.617 nan 8.240 nan 0.000 0.536 187 A N 0.665 123.379 122.820 -0.176 0.000 1.940 187 A HA 0.005 4.326 4.320 0.000 0.000 0.219 187 A C 2.439 179.709 177.584 -0.524 0.000 1.176 187 A CA 1.706 53.284 52.037 -0.764 0.000 0.631 187 A CB -1.242 17.395 19.000 -0.604 0.000 0.814 187 A HN 0.732 nan 8.150 nan 0.000 0.446 188 V N -0.105 119.600 119.914 -0.349 0.000 2.307 188 V HA -0.258 3.863 4.120 0.000 0.000 0.245 188 V C 2.403 178.248 176.094 -0.416 0.000 1.045 188 V CA 2.272 64.303 62.300 -0.449 0.000 1.024 188 V CB -0.878 30.810 31.823 -0.224 0.000 0.651 188 V HN 0.642 nan 8.190 nan 0.000 0.449 189 E N -0.848 119.212 120.200 -0.233 0.000 2.085 189 E HA -0.273 4.077 4.350 0.000 0.000 0.194 189 E C 2.132 178.640 176.600 -0.154 0.000 0.994 189 E CA 1.890 58.193 56.400 -0.161 0.000 0.801 189 E CB -0.290 29.349 29.700 -0.101 0.000 0.743 189 E HN 0.722 nan 8.360 nan 0.000 0.453 190 Y N 1.020 121.175 120.300 -0.243 0.000 2.163 190 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 190 Y C 2.288 178.044 175.900 -0.240 0.000 1.136 190 Y CA 1.744 59.731 58.100 -0.188 0.000 1.147 190 Y CB -0.795 37.599 38.460 -0.110 0.000 0.987 190 Y HN -0.011 nan 8.280 nan 0.000 0.509 191 G N 0.753 109.201 108.800 -0.586 0.000 2.469 191 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 191 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 191 G C 1.835 176.475 174.900 -0.434 0.000 1.150 191 G CA 0.938 45.686 45.100 -0.586 0.000 0.763 191 G HN 0.245 nan 8.290 nan 0.000 0.561 192 R N -0.077 120.177 120.500 -0.410 0.000 2.066 192 R HA 0.085 4.425 4.340 0.000 0.000 0.232 192 R C 2.551 178.735 176.300 -0.194 0.000 1.131 192 R CA 0.902 56.885 56.100 -0.196 0.000 0.955 192 R CB -0.991 29.218 30.300 -0.153 0.000 0.851 192 R HN 0.492 nan 8.270 nan 0.000 0.432 193 I N 0.712 121.147 120.570 -0.225 0.000 2.315 193 I HA -0.198 3.972 4.170 0.000 0.000 0.248 193 I C 2.088 178.067 176.117 -0.229 0.000 1.117 193 I CA 1.130 62.325 61.300 -0.175 0.000 1.404 193 I CB -0.105 37.834 38.000 -0.101 0.000 1.071 193 I HN 0.094 nan 8.210 nan 0.000 0.419 194 A N -0.376 122.202 122.820 -0.403 0.000 1.898 194 A HA -0.276 4.044 4.320 0.000 0.000 0.216 194 A C 2.521 179.946 177.584 -0.265 0.000 1.181 194 A CA 1.650 53.448 52.037 -0.398 0.000 0.620 194 A CB -1.469 17.071 19.000 -0.768 0.000 0.819 194 A HN 0.673 nan 8.150 nan 0.000 0.442 195 C N -0.342 118.814 119.300 -0.240 0.000 2.432 195 C HA -0.097 4.363 4.460 0.000 0.000 0.277 195 C C 2.614 177.425 174.990 -0.298 0.000 1.249 195 C CA 1.659 60.560 59.018 -0.195 0.000 1.725 195 C CB -1.066 26.623 27.740 -0.086 0.000 2.028 195 C HN 0.626 nan 8.230 nan 0.000 0.477 196 E N 0.843 120.906 120.200 -0.228 0.000 2.106 196 E HA -0.042 4.308 4.350 0.000 0.000 0.192 196 E C 2.401 178.870 176.600 -0.218 0.000 0.984 196 E CA 1.409 57.679 56.400 -0.215 0.000 0.806 196 E CB -0.798 28.828 29.700 -0.123 0.000 0.750 196 E HN 0.773 nan 8.360 nan 0.000 0.458 197 A N 1.604 124.312 122.820 -0.187 0.000 1.873 197 A HA -0.058 4.262 4.320 0.000 0.000 0.215 197 A C 2.444 179.893 177.584 -0.225 0.000 1.186 197 A CA 2.013 53.952 52.037 -0.164 0.000 0.616 197 A CB -0.647 18.287 19.000 -0.110 0.000 0.823 197 A HN 0.261 nan 8.150 nan 0.000 0.442 198 A N -0.149 122.521 122.820 -0.251 0.000 1.908 198 A HA -0.211 4.110 4.320 0.000 0.000 0.218 198 A C 2.114 179.448 177.584 -0.417 0.000 1.181 198 A CA 2.047 53.923 52.037 -0.268 0.000 0.627 198 A CB -0.469 18.410 19.000 -0.201 0.000 0.818 198 A HN 0.555 nan 8.150 nan 0.000 0.445 199 K N -0.420 119.614 120.400 -0.610 0.000 2.002 199 K HA -0.129 4.191 4.320 0.000 0.000 0.209 199 K C 1.978 178.014 176.600 -0.940 0.000 1.048 199 K CA 1.796 57.480 56.287 -1.006 0.000 0.930 199 K CB -0.500 31.307 32.500 -1.155 0.000 0.714 199 K HN 0.529 nan 8.250 nan 0.000 0.438 200 V N -1.215 118.438 119.914 -0.435 0.000 2.515 200 V HA -0.193 3.927 4.120 0.000 0.000 0.250 200 V C 2.026 178.064 176.094 -0.093 0.000 1.058 200 V CA 1.439 63.706 62.300 -0.054 0.000 1.064 200 V CB -0.614 31.239 31.823 0.050 0.000 0.675 200 V HN 0.221 nan 8.190 nan 0.000 0.461 201 M N 0.175 119.639 119.600 -0.226 0.000 2.132 201 M HA -0.095 4.385 4.480 0.000 0.000 0.263 201 M C 2.384 178.551 176.300 -0.222 0.000 1.065 201 M CA 2.074 57.210 55.300 -0.274 0.000 1.122 201 M CB -0.429 31.940 32.600 -0.385 0.000 1.365 201 M HN 0.240 nan 8.290 nan 0.000 0.411 202 K N -0.799 119.455 120.400 -0.244 0.000 2.217 202 K HA -0.129 4.192 4.320 0.000 0.000 0.202 202 K C 1.774 178.354 176.600 -0.033 0.000 1.051 202 K CA 0.842 57.027 56.287 -0.169 0.000 0.952 202 K CB -0.013 32.350 32.500 -0.228 0.000 0.736 202 K HN 0.371 nan 8.250 nan 0.000 0.453 203 W N 0.583 121.848 121.300 -0.058 0.000 2.388 203 W HA -0.082 4.578 4.660 0.000 0.000 0.294 203 W C 1.882 178.383 176.519 -0.031 0.000 1.212 203 W CA 0.377 57.699 57.345 -0.037 0.000 1.271 203 W CB -0.805 28.629 29.460 -0.044 0.000 1.126 203 W HN -0.177 nan 8.180 nan 0.000 0.535 204 V N 0.119 120.130 119.914 0.162 0.000 2.295 204 V HA -0.177 3.943 4.120 0.000 0.000 0.246 204 V C 0.262 176.417 176.094 0.101 0.000 1.049 204 V CA 2.169 64.521 62.300 0.088 0.000 1.024 204 V CB -0.569 31.258 31.823 0.007 0.000 0.648 204 V HN -0.096 nan 8.190 nan 0.000 0.447 205 D N -1.066 119.368 120.400 0.056 0.000 2.323 205 D HA 0.240 4.881 4.640 0.000 0.000 0.242 205 D C -2.308 174.022 176.300 0.050 0.000 1.347 205 D CA -1.826 52.216 54.000 0.070 0.000 0.988 205 D CB 1.852 42.695 40.800 0.071 0.000 1.314 205 D HN 0.085 nan 8.370 nan 0.000 0.564 206 P HA -0.022 nan 4.420 nan 0.000 0.237 206 P C 1.181 178.516 177.300 0.057 0.000 1.178 206 P CA 0.629 63.763 63.100 0.057 0.000 0.766 206 P CB -0.082 31.666 31.700 0.081 0.000 0.876 207 T N -2.472 112.126 114.554 0.073 0.000 3.085 207 T HA 0.006 4.356 4.350 0.000 0.000 0.263 207 T C 1.158 175.922 174.700 0.108 0.000 1.127 207 T CA -0.172 61.978 62.100 0.084 0.000 1.103 207 T CB -1.050 67.871 68.868 0.090 0.000 0.921 207 T HN 0.170 nan 8.240 nan 0.000 0.510 208 I N -0.925 119.713 120.570 0.114 0.000 2.945 208 I HA 0.514 4.684 4.170 0.000 0.000 0.292 208 I C -0.319 175.891 176.117 0.154 0.000 1.093 208 I CA -0.920 60.488 61.300 0.180 0.000 1.336 208 I CB 0.703 38.803 38.000 0.167 0.000 1.435 208 I HN 0.008 nan 8.210 nan 0.000 0.593 209 E N 3.665 124.006 120.200 0.235 0.000 2.227 209 E HA 0.659 5.009 4.350 0.000 0.000 0.268 209 E C -1.311 175.451 176.600 0.271 0.000 0.907 209 E CA -0.849 55.689 56.400 0.230 0.000 0.786 209 E CB 2.707 32.613 29.700 0.343 0.000 1.191 209 E HN 0.488 nan 8.360 nan 0.000 0.411 210 L N 1.612 122.961 121.223 0.209 0.000 2.365 210 L HA 0.518 4.858 4.340 0.000 0.000 0.273 210 L C -0.889 176.128 176.870 0.245 0.000 1.000 210 L CA -1.173 53.788 54.840 0.202 0.000 0.819 210 L CB 1.961 44.070 42.059 0.083 0.000 1.284 210 L HN 0.244 nan 8.230 nan 0.000 0.418 211 V N 3.267 123.330 119.914 0.249 0.000 2.347 211 V HA 0.321 4.441 4.120 0.000 0.000 0.280 211 V C 0.128 176.340 176.094 0.195 0.000 1.021 211 V CA -0.784 61.657 62.300 0.235 0.000 0.847 211 V CB 1.747 33.677 31.823 0.178 0.000 0.990 211 V HN 0.515 nan 8.190 nan 0.000 0.444 212 V N 1.955 121.978 119.914 0.182 0.000 2.607 212 V HA 0.450 4.570 4.120 0.000 0.000 0.289 212 V C 0.372 176.626 176.094 0.268 0.000 1.053 212 V CA -0.795 61.655 62.300 0.250 0.000 0.996 212 V CB 0.994 32.935 31.823 0.197 0.000 0.995 212 V HN 0.851 nan 8.190 nan 0.000 0.476 213 C N 4.878 124.389 119.300 0.352 0.000 2.633 213 C HA 0.542 5.002 4.460 0.000 0.000 0.415 213 C C 1.460 176.633 174.990 0.305 0.000 1.393 213 C CA 0.653 59.768 59.018 0.162 0.000 1.700 213 C CB -0.937 26.744 27.740 -0.098 0.000 2.541 213 C HN 1.244 nan 8.230 nan 0.000 0.603 214 G N 3.284 112.151 108.800 0.112 0.000 2.508 214 G HA2 0.407 4.367 3.960 0.000 0.000 0.278 214 G HA3 0.407 4.367 3.960 0.000 0.000 0.278 214 G C -0.045 174.763 174.900 -0.153 0.000 1.389 214 G CA -0.339 44.864 45.100 0.172 0.000 1.050 214 G HN 0.771 nan 8.290 nan 0.000 0.522 215 S N -0.824 114.796 115.700 -0.133 0.000 2.566 215 S HA 0.101 4.571 4.470 0.000 0.000 0.280 215 S C 1.827 176.322 174.600 -0.175 0.000 1.343 215 S CA 0.097 58.126 58.200 -0.284 0.000 1.036 215 S CB 1.298 64.564 63.200 0.110 0.000 0.866 215 S HN 0.660 nan 8.310 nan 0.000 0.526 216 S N 1.717 117.346 115.700 -0.119 0.000 2.423 216 S HA -0.059 4.412 4.470 0.000 0.000 0.231 216 S C 0.483 175.228 174.600 0.242 0.000 1.014 216 S CA 0.861 59.167 58.200 0.176 0.000 0.965 216 S CB -0.711 62.779 63.200 0.484 0.000 0.785 216 S HN 0.905 nan 8.310 nan 0.000 0.495 217 N N -0.647 118.117 118.700 0.106 0.000 3.355 217 N HA 0.255 4.996 4.740 0.000 0.000 0.238 217 N C -0.268 175.051 175.510 -0.320 0.000 1.466 217 N CA -0.962 52.083 53.050 -0.009 0.000 0.882 217 N CB 0.476 38.981 38.487 0.031 0.000 1.406 217 N HN -0.177 nan 8.380 nan 0.000 0.500 218 R N -0.405 119.630 120.500 -0.775 0.000 2.237 218 R HA 0.121 4.462 4.340 0.000 0.000 0.219 218 R C 0.073 175.907 176.300 -0.777 0.000 1.080 218 R CA 1.180 56.429 56.100 -1.419 0.000 0.995 218 R CB -0.415 28.916 30.300 -1.613 0.000 0.875 218 R HN 0.661 nan 8.270 nan 0.000 0.462 219 N N -0.649 117.835 118.700 -0.359 0.000 2.336 219 N HA 0.036 4.776 4.740 0.000 0.000 0.189 219 N C -0.276 175.211 175.510 -0.037 0.000 1.113 219 N CA -0.374 52.584 53.050 -0.154 0.000 0.858 219 N CB 0.248 38.678 38.487 -0.096 0.000 0.970 219 N HN -0.011 nan 8.380 nan 0.000 0.471 220 M N 1.247 120.843 119.600 -0.007 0.000 2.251 220 M HA 0.027 4.507 4.480 0.000 0.000 0.343 220 M C -1.395 174.968 176.300 0.105 0.000 1.245 220 M CA -1.559 53.780 55.300 0.065 0.000 1.061 220 M CB -0.214 32.420 32.600 0.057 0.000 1.723 220 M HN -0.086 nan 8.290 nan 0.000 0.449 221 P HA -0.090 nan 4.420 nan 0.000 0.221 221 P C 0.909 178.281 177.300 0.121 0.000 1.145 221 P CA 1.298 64.453 63.100 0.091 0.000 0.795 221 P CB -0.294 31.444 31.700 0.063 0.000 0.775 222 T N -5.135 109.503 114.554 0.140 0.000 3.144 222 T HA 0.107 4.457 4.350 0.000 0.000 0.249 222 T C 0.349 175.190 174.700 0.236 0.000 1.089 222 T CA -0.603 61.610 62.100 0.188 0.000 0.989 222 T CB -1.000 68.012 68.868 0.239 0.000 0.992 222 T HN -0.148 nan 8.240 nan 0.000 0.540 223 F N 2.714 122.712 119.950 0.079 0.000 2.629 223 F HA 0.375 4.902 4.527 0.000 0.000 0.377 223 F C 1.427 177.305 175.800 0.129 0.000 1.101 223 F CA 0.034 58.085 58.000 0.085 0.000 1.301 223 F CB -0.123 38.886 39.000 0.015 0.000 1.062 223 F HN 0.423 nan 8.300 nan 0.000 0.583 224 A N 3.292 125.624 122.820 -0.814 0.000 2.079 224 A HA -0.402 3.918 4.320 0.000 0.000 0.230 224 A C 2.089 179.577 177.584 -0.161 0.000 0.537 224 A CA 1.455 53.077 52.037 -0.692 0.000 1.134 224 A CB -2.344 16.168 19.000 -0.814 0.000 1.423 224 A HN 0.828 nan 8.150 nan 0.000 0.706 225 E N -0.878 119.288 120.200 -0.057 0.000 2.097 225 E HA -0.251 4.099 4.350 0.000 0.000 0.196 225 E C 1.803 178.469 176.600 0.111 0.000 1.000 225 E CA 1.664 58.092 56.400 0.046 0.000 0.804 225 E CB -0.275 29.468 29.700 0.073 0.000 0.740 225 E HN 0.899 nan 8.360 nan 0.000 0.454 226 W N 1.563 122.861 121.300 -0.004 0.000 2.333 226 W HA -0.236 4.424 4.660 0.000 0.000 0.316 226 W C 1.567 178.113 176.519 0.045 0.000 1.215 226 W CA 1.998 59.364 57.345 0.034 0.000 1.278 226 W CB -0.274 29.218 29.460 0.053 0.000 1.154 226 W HN 0.091 nan 8.180 nan 0.000 0.486 227 E N 0.643 121.000 120.200 0.262 0.000 2.077 227 E HA -0.144 4.206 4.350 0.000 0.000 0.193 227 E C 2.424 179.050 176.600 0.043 0.000 0.989 227 E CA 2.114 58.615 56.400 0.169 0.000 0.800 227 E CB -0.926 28.882 29.700 0.179 0.000 0.746 227 E HN 0.261 nan 8.360 nan 0.000 0.452 228 A N 0.166 123.017 122.820 0.051 0.000 1.877 228 A HA -0.207 4.113 4.320 0.000 0.000 0.216 228 A C 2.395 179.979 177.584 -0.000 0.000 1.186 228 A CA 2.112 54.188 52.037 0.064 0.000 0.620 228 A CB -1.026 18.083 19.000 0.182 0.000 0.822 228 A HN 0.266 nan 8.150 nan 0.000 0.443 229 T N -0.457 114.079 114.554 -0.031 0.000 2.777 229 T HA -0.095 4.256 4.350 0.000 0.000 0.266 229 T C 1.899 176.563 174.700 -0.060 0.000 1.040 229 T CA 1.522 63.599 62.100 -0.038 0.000 1.141 229 T CB -0.374 68.434 68.868 -0.100 0.000 0.868 229 T HN 0.142 nan 8.240 nan 0.000 0.444 230 V N 1.519 121.295 119.914 -0.230 0.000 2.295 230 V HA -0.104 4.016 4.120 0.000 0.000 0.246 230 V C 2.474 178.536 176.094 -0.053 0.000 1.049 230 V CA 1.466 63.631 62.300 -0.224 0.000 1.024 230 V CB -0.617 31.025 31.823 -0.302 0.000 0.648 230 V HN 0.438 nan 8.190 nan 0.000 0.447 231 L N -0.072 121.140 121.223 -0.018 0.000 2.131 231 L HA -0.183 4.157 4.340 0.000 0.000 0.210 231 L C 2.345 179.238 176.870 0.039 0.000 1.092 231 L CA 1.669 56.531 54.840 0.037 0.000 0.759 231 L CB -0.612 41.495 42.059 0.080 0.000 0.903 231 L HN 0.388 nan 8.230 nan 0.000 0.435 232 D N -0.701 119.682 120.400 -0.027 0.000 2.178 232 D HA -0.212 4.428 4.640 0.000 0.000 0.201 232 D C 2.109 178.327 176.300 -0.137 0.000 0.980 232 D CA 1.310 55.244 54.000 -0.110 0.000 0.842 232 D CB 0.097 40.822 40.800 -0.125 0.000 0.948 232 D HN 0.346 nan 8.370 nan 0.000 0.472 233 H N -1.833 117.179 119.070 -0.097 0.000 2.544 233 H HA 0.095 4.651 4.556 0.000 0.000 0.269 233 H C 1.387 176.679 175.328 -0.059 0.000 0.970 233 H CA 1.587 57.579 56.048 -0.093 0.000 1.219 233 H CB 0.611 30.286 29.762 -0.145 0.000 1.421 233 H HN 0.302 nan 8.280 nan 0.000 0.555 234 T N -3.721 110.866 114.554 0.056 0.000 3.004 234 T HA -0.045 4.305 4.350 0.000 0.000 0.266 234 T C 1.625 176.330 174.700 0.008 0.000 0.986 234 T CA -0.412 61.711 62.100 0.038 0.000 0.902 234 T CB -0.533 68.315 68.868 -0.033 0.000 1.118 234 T HN 0.093 nan 8.240 nan 0.000 0.522 235 Y N 3.366 123.599 120.300 -0.111 0.000 2.062 235 Y HA -0.265 4.285 4.550 0.000 0.000 0.276 235 Y C 1.733 177.521 175.900 -0.187 0.000 1.189 235 Y CA 2.406 60.419 58.100 -0.145 0.000 1.130 235 Y CB -0.362 37.997 38.460 -0.167 0.000 0.959 235 Y HN 0.182 nan 8.280 nan 0.000 0.499 236 D N -1.817 118.534 120.400 -0.081 0.000 2.310 236 D HA -0.119 4.522 4.640 0.000 0.000 0.212 236 D C 1.278 177.324 176.300 -0.424 0.000 0.965 236 D CA 1.514 55.355 54.000 -0.265 0.000 0.879 236 D CB -0.302 40.255 40.800 -0.405 0.000 0.921 236 D HN 0.629 nan 8.370 nan 0.000 0.510 237 H N -1.209 117.793 119.070 -0.114 0.000 2.622 237 H HA 0.176 4.732 4.556 0.000 0.000 0.269 237 H C 0.696 175.929 175.328 -0.157 0.000 0.977 237 H CA -0.309 55.649 56.048 -0.151 0.000 1.179 237 H CB 0.882 30.538 29.762 -0.176 0.000 1.458 237 H HN -0.046 nan 8.280 nan 0.000 0.531 238 V N -2.913 116.939 119.914 -0.103 0.000 3.155 238 V HA 0.365 4.486 4.120 0.000 0.000 0.313 238 V C -0.212 175.750 176.094 -0.220 0.000 1.162 238 V CA -0.781 61.451 62.300 -0.113 0.000 1.048 238 V CB 2.830 34.606 31.823 -0.078 0.000 1.092 238 V HN 0.000 nan 8.190 nan 0.000 0.447 239 D N -1.385 118.888 120.400 -0.211 0.000 2.457 239 D HA 0.228 4.869 4.640 0.000 0.000 0.254 239 D C -0.801 175.069 176.300 -0.715 0.000 1.097 239 D CA 0.905 54.621 54.000 -0.474 0.000 0.870 239 D CB 1.165 41.683 40.800 -0.471 0.000 1.253 239 D HN 0.623 nan 8.370 nan 0.000 0.500 240 Y N 0.295 120.579 120.300 -0.027 0.000 2.562 240 Y HA 0.491 5.041 4.550 0.000 0.000 0.345 240 Y C -0.678 175.216 175.900 -0.009 0.000 1.045 240 Y CA -1.006 57.094 58.100 -0.001 0.000 1.028 240 Y CB 2.379 40.862 38.460 0.039 0.000 1.297 240 Y HN -0.261 nan 8.280 nan 0.000 0.463 241 I N 2.114 122.774 120.570 0.151 0.000 2.493 241 I HA 0.576 4.746 4.170 0.000 0.000 0.298 241 I C -0.308 175.848 176.117 0.064 0.000 0.998 241 I CA -0.385 60.976 61.300 0.101 0.000 1.137 241 I CB 1.231 39.271 38.000 0.066 0.000 1.310 241 I HN 0.748 nan 8.210 nan 0.000 0.445 242 S N 7.091 122.809 115.700 0.030 0.000 2.616 242 S HA 0.749 5.219 4.470 0.000 0.000 0.277 242 S C -0.803 173.670 174.600 -0.210 0.000 1.234 242 S CA -0.644 57.515 58.200 -0.068 0.000 1.028 242 S CB 1.497 64.668 63.200 -0.048 0.000 0.988 242 S HN 0.442 nan 8.310 nan 0.000 0.522 243 L N 1.950 122.942 121.223 -0.386 0.000 2.381 243 L HA 0.542 4.882 4.340 0.000 0.000 0.268 243 L C -0.350 176.270 176.870 -0.416 0.000 0.997 243 L CA -0.364 54.091 54.840 -0.641 0.000 0.818 243 L CB 1.940 43.101 42.059 -1.497 0.000 1.310 243 L HN 0.866 nan 8.230 nan 0.000 0.416 244 H N 1.368 120.325 119.070 -0.188 0.000 2.538 244 H HA 0.706 5.263 4.556 0.000 0.000 0.353 244 H C -1.137 174.278 175.328 0.145 0.000 1.109 244 H CA -0.851 55.199 56.048 0.004 0.000 1.192 244 H CB 2.519 32.336 29.762 0.090 0.000 1.555 244 H HN 0.446 nan 8.280 nan 0.000 0.518 245 Q N 2.600 122.534 119.800 0.223 0.000 2.295 245 Q HA 0.308 4.648 4.340 0.000 0.000 0.268 245 Q C -2.179 173.593 176.000 -0.380 0.000 1.010 245 Q CA -0.613 55.223 55.803 0.055 0.000 0.856 245 Q CB 1.334 30.257 28.738 0.308 0.000 1.349 245 Q HN 0.524 nan 8.270 nan 0.000 0.412 246 Y N 2.080 122.351 120.300 -0.048 0.000 2.524 246 Y HA 0.713 5.263 4.550 0.000 0.000 0.344 246 Y C -0.963 174.821 175.900 -0.192 0.000 1.012 246 Y CA -0.645 57.445 58.100 -0.017 0.000 1.068 246 Y CB 1.669 40.270 38.460 0.235 0.000 1.249 246 Y HN 0.559 nan 8.280 nan 0.000 0.468 247 Y N -0.219 120.320 120.300 0.397 0.000 2.605 247 Y HA 0.836 5.386 4.550 0.000 0.000 0.343 247 Y C 0.260 176.341 175.900 0.300 0.000 1.036 247 Y CA -1.848 56.416 58.100 0.275 0.000 1.065 247 Y CB 2.486 41.070 38.460 0.207 0.000 1.288 247 Y HN 0.667 nan 8.280 nan 0.000 0.481 248 G N 0.678 109.699 108.800 0.368 0.000 2.703 248 G HA2 0.287 4.247 3.960 0.000 0.000 0.294 248 G HA3 0.287 4.247 3.960 0.000 0.000 0.294 248 G C -1.836 172.683 174.900 -0.635 0.000 1.451 248 G CA -0.895 44.045 45.100 -0.268 0.000 0.869 248 G HN 0.413 nan 8.290 nan 0.000 0.516 249 N N 0.237 117.948 118.700 -1.648 0.000 3.194 249 N HA 0.175 4.915 4.740 0.000 0.000 0.271 249 N C 1.202 176.221 175.510 -0.820 0.000 1.308 249 N CA -0.502 51.839 53.050 -1.181 0.000 1.042 249 N CB 0.463 38.105 38.487 -1.408 0.000 1.310 249 N HN 0.516 nan 8.380 nan 0.000 0.502 250 R N -0.038 120.130 120.500 -0.552 0.000 2.313 250 R HA 0.018 4.358 4.340 0.000 0.000 0.199 250 R C -0.117 176.106 176.300 -0.129 0.000 0.958 250 R CA 0.773 56.714 56.100 -0.266 0.000 1.047 250 R CB 0.298 30.491 30.300 -0.178 0.000 0.955 250 R HN 0.388 nan 8.270 nan 0.000 0.481 251 D N -1.726 118.595 120.400 -0.132 0.000 2.563 251 D HA -0.009 4.631 4.640 0.000 0.000 0.237 251 D C -0.354 175.918 176.300 -0.046 0.000 1.282 251 D CA -0.489 53.473 54.000 -0.063 0.000 0.816 251 D CB -0.215 40.559 40.800 -0.042 0.000 1.066 251 D HN -0.186 nan 8.370 nan 0.000 0.501 252 N N 1.334 119.991 118.700 -0.071 0.000 2.705 252 N HA -0.187 4.553 4.740 0.000 0.000 0.255 252 N C -1.083 174.422 175.510 -0.009 0.000 1.008 252 N CA 1.115 54.142 53.050 -0.037 0.000 0.742 252 N CB -0.862 37.627 38.487 0.002 0.000 0.906 252 N HN 0.489 nan 8.380 nan 0.000 0.541 253 D N -0.420 119.973 120.400 -0.012 0.000 2.404 253 D HA 0.290 4.930 4.640 0.000 0.000 0.267 253 D C 0.971 177.326 176.300 0.092 0.000 1.194 253 D CA -0.349 53.677 54.000 0.044 0.000 0.910 253 D CB 0.568 41.399 40.800 0.052 0.000 1.090 253 D HN 0.015 nan 8.370 nan 0.000 0.511 254 T N 1.131 115.746 114.554 0.103 0.000 2.746 254 T HA -0.107 4.244 4.350 0.000 0.000 0.267 254 T C 1.881 176.689 174.700 0.179 0.000 1.039 254 T CA 1.548 63.749 62.100 0.168 0.000 1.142 254 T CB 0.095 69.043 68.868 0.134 0.000 0.866 254 T HN 0.503 nan 8.240 nan 0.000 0.444 255 A N 1.869 124.767 122.820 0.129 0.000 1.883 255 A HA -0.179 4.142 4.320 0.000 0.000 0.217 255 A C 2.196 179.946 177.584 0.277 0.000 1.186 255 A CA 2.105 54.228 52.037 0.144 0.000 0.624 255 A CB -0.805 18.245 19.000 0.084 0.000 0.822 255 A HN 0.485 nan 8.150 nan 0.000 0.444 256 N N -2.001 116.839 118.700 0.233 0.000 2.270 256 N HA -0.135 4.606 4.740 0.000 0.000 0.181 256 N C 1.545 177.167 175.510 0.187 0.000 1.016 256 N CA 1.346 54.539 53.050 0.238 0.000 0.870 256 N CB -0.384 38.229 38.487 0.209 0.000 0.979 256 N HN 0.492 nan 8.380 nan 0.000 0.431 257 Y N 1.001 121.314 120.300 0.021 0.000 2.145 257 Y HA -0.009 4.541 4.550 0.000 0.000 0.286 257 Y C 1.698 177.539 175.900 -0.098 0.000 1.145 257 Y CA 1.429 59.502 58.100 -0.045 0.000 1.148 257 Y CB -0.383 38.062 38.460 -0.025 0.000 0.981 257 Y HN 0.080 nan 8.280 nan 0.000 0.507 258 L N -0.534 120.643 121.223 -0.076 0.000 2.376 258 L HA -0.047 4.293 4.340 0.000 0.000 0.219 258 L C 2.438 179.170 176.870 -0.231 0.000 1.133 258 L CA 0.790 55.522 54.840 -0.181 0.000 0.816 258 L CB -0.757 41.294 42.059 -0.013 0.000 0.933 258 L HN 0.264 nan 8.230 nan 0.000 0.449 259 A N -0.097 122.567 122.820 -0.261 0.000 2.167 259 A HA 0.017 4.337 4.320 0.000 0.000 0.214 259 A C 2.158 179.201 177.584 -0.900 0.000 1.151 259 A CA 0.420 52.126 52.037 -0.551 0.000 0.735 259 A CB -0.368 18.265 19.000 -0.610 0.000 0.802 259 A HN 0.351 nan 8.150 nan 0.000 0.467 260 L N 0.544 121.342 121.223 -0.710 0.000 2.261 260 L HA -0.201 4.139 4.340 0.000 0.000 0.216 260 L C 2.873 179.367 176.870 -0.627 0.000 1.114 260 L CA 1.394 55.771 54.840 -0.772 0.000 0.777 260 L CB -0.409 41.039 42.059 -1.018 0.000 0.910 260 L HN 0.630 nan 8.230 nan 0.000 0.440 261 S N -0.080 115.348 115.700 -0.455 0.000 2.419 261 S HA -0.142 4.328 4.470 0.000 0.000 0.233 261 S C 1.857 176.369 174.600 -0.146 0.000 1.016 261 S CA 0.758 58.829 58.200 -0.216 0.000 0.974 261 S CB -0.533 62.562 63.200 -0.174 0.000 0.786 261 S HN 0.430 nan 8.310 nan 0.000 0.492 262 L N 1.008 122.066 121.223 -0.275 0.000 2.083 262 L HA -0.068 4.272 4.340 0.000 0.000 0.209 262 L C 2.985 179.881 176.870 0.043 0.000 1.083 262 L CA 1.931 56.682 54.840 -0.149 0.000 0.752 262 L CB -0.811 41.089 42.059 -0.265 0.000 0.899 262 L HN 0.474 nan 8.230 nan 0.000 0.433 263 E N 0.610 120.855 120.200 0.074 0.000 2.072 263 E HA -0.266 4.084 4.350 0.000 0.000 0.191 263 E C 2.356 179.148 176.600 0.321 0.000 0.985 263 E CA 1.096 57.661 56.400 0.276 0.000 0.801 263 E CB -0.044 29.873 29.700 0.362 0.000 0.750 263 E HN 0.356 nan 8.360 nan 0.000 0.452 264 M N 1.061 120.866 119.600 0.342 0.000 2.149 264 M HA -0.218 4.263 4.480 0.000 0.000 0.261 264 M C 2.040 178.540 176.300 0.334 0.000 1.064 264 M CA 1.934 57.490 55.300 0.426 0.000 1.102 264 M CB -0.219 32.566 32.600 0.308 0.000 1.369 264 M HN 0.144 nan 8.290 nan 0.000 0.408 265 D N -0.154 120.390 120.400 0.240 0.000 2.097 265 D HA -0.239 4.401 4.640 0.000 0.000 0.195 265 D C 1.383 177.836 176.300 0.255 0.000 0.989 265 D CA 1.925 56.092 54.000 0.279 0.000 0.827 265 D CB -0.153 40.773 40.800 0.210 0.000 0.966 265 D HN 0.477 nan 8.370 nan 0.000 0.456 266 D N -0.925 119.622 120.400 0.245 0.000 2.144 266 D HA -0.167 4.473 4.640 0.000 0.000 0.200 266 D C 1.926 178.407 176.300 0.302 0.000 0.978 266 D CA 0.444 54.584 54.000 0.233 0.000 0.833 266 D CB -0.329 40.599 40.800 0.213 0.000 0.961 266 D HN 0.105 nan 8.370 nan 0.000 0.470 267 F N 1.252 121.294 119.950 0.153 0.000 2.069 267 F HA -0.146 4.382 4.527 0.000 0.000 0.298 267 F C 1.972 177.848 175.800 0.127 0.000 1.113 267 F CA 1.154 59.243 58.000 0.149 0.000 1.214 267 F CB -0.918 38.160 39.000 0.131 0.000 0.978 267 F HN 0.034 nan 8.300 nan 0.000 0.474 268 I N 0.090 120.719 120.570 0.098 0.000 2.163 268 I HA -0.347 3.824 4.170 0.000 0.000 0.243 268 I C 2.632 178.668 176.117 -0.135 0.000 1.085 268 I CA 1.518 62.736 61.300 -0.137 0.000 1.347 268 I CB -0.477 37.385 38.000 -0.231 0.000 1.044 268 I HN 0.055 nan 8.210 nan 0.000 0.408 269 R N 0.139 120.586 120.500 -0.088 0.000 2.096 269 R HA -0.119 4.222 4.340 0.000 0.000 0.235 269 R C 2.481 178.820 176.300 0.064 0.000 1.127 269 R CA 1.604 57.689 56.100 -0.025 0.000 0.968 269 R CB -0.313 30.023 30.300 0.060 0.000 0.861 269 R HN 0.286 nan 8.270 nan 0.000 0.440 270 S N 0.059 115.851 115.700 0.153 0.000 2.368 270 S HA -0.073 4.397 4.470 0.000 0.000 0.224 270 S C 2.027 176.720 174.600 0.155 0.000 1.029 270 S CA 1.069 59.386 58.200 0.196 0.000 0.988 270 S CB 0.017 63.433 63.200 0.360 0.000 0.838 270 S HN 0.075 nan 8.310 nan 0.000 0.462 271 V N 1.414 121.420 119.914 0.154 0.000 2.453 271 V HA -0.078 4.042 4.120 0.000 0.000 0.247 271 V C 2.279 178.399 176.094 0.043 0.000 1.048 271 V CA 1.006 63.361 62.300 0.092 0.000 1.049 271 V CB -0.678 31.160 31.823 0.025 0.000 0.672 271 V HN 0.304 nan 8.190 nan 0.000 0.457 272 V N 0.715 120.638 119.914 0.014 0.000 2.282 272 V HA -0.335 3.785 4.120 0.000 0.000 0.249 272 V C 2.757 178.876 176.094 0.043 0.000 1.057 272 V CA 2.306 64.615 62.300 0.015 0.000 1.032 272 V CB -1.177 30.644 31.823 -0.002 0.000 0.645 272 V HN 0.574 nan 8.190 nan 0.000 0.447 273 A N -0.253 122.601 122.820 0.057 0.000 1.902 273 A HA -0.190 4.130 4.320 0.000 0.000 0.217 273 A C 2.164 179.810 177.584 0.104 0.000 1.181 273 A CA 2.055 54.134 52.037 0.070 0.000 0.623 273 A CB -0.562 18.476 19.000 0.063 0.000 0.818 273 A HN 0.538 nan 8.150 nan 0.000 0.443 274 I N -0.269 120.365 120.570 0.106 0.000 2.226 274 I HA -0.276 3.894 4.170 0.000 0.000 0.245 274 I C 2.953 179.149 176.117 0.133 0.000 1.100 274 I CA 1.059 62.451 61.300 0.154 0.000 1.374 274 I CB -0.363 37.701 38.000 0.107 0.000 1.057 274 I HN 0.352 nan 8.210 nan 0.000 0.413 275 A N 0.407 123.283 122.820 0.093 0.000 1.933 275 A HA -0.225 4.095 4.320 0.000 0.000 0.218 275 A C 1.913 179.560 177.584 0.105 0.000 1.175 275 A CA 2.043 54.143 52.037 0.104 0.000 0.628 275 A CB -0.496 18.532 19.000 0.046 0.000 0.814 275 A HN 0.344 nan 8.150 nan 0.000 0.444 276 D N -1.969 118.475 120.400 0.073 0.000 2.234 276 D HA -0.070 4.571 4.640 0.000 0.000 0.205 276 D C 1.597 177.930 176.300 0.055 0.000 0.962 276 D CA 1.077 55.105 54.000 0.047 0.000 0.855 276 D CB -0.378 40.448 40.800 0.044 0.000 0.951 276 D HN 0.586 nan 8.370 nan 0.000 0.500 277 Y N 2.073 122.354 120.300 -0.031 0.000 2.070 277 Y HA -0.231 4.319 4.550 0.000 0.000 0.280 277 Y C 2.039 177.880 175.900 -0.097 0.000 1.148 277 Y CA 1.137 59.206 58.100 -0.053 0.000 1.125 277 Y CB -0.747 37.690 38.460 -0.037 0.000 0.975 277 Y HN -0.181 nan 8.280 nan 0.000 0.492 278 V N 1.635 121.245 119.914 -0.508 0.000 2.407 278 V HA -0.286 3.834 4.120 0.000 0.000 0.248 278 V C 2.533 178.216 176.094 -0.685 0.000 1.055 278 V CA 2.232 64.128 62.300 -0.673 0.000 1.049 278 V CB -0.872 30.714 31.823 -0.394 0.000 0.662 278 V HN 0.412 nan 8.190 nan 0.000 0.455 279 K N 0.609 120.664 120.400 -0.575 0.000 2.032 279 K HA -0.231 4.089 4.320 0.000 0.000 0.209 279 K C 2.177 178.543 176.600 -0.390 0.000 1.048 279 K CA 1.835 57.745 56.287 -0.628 0.000 0.927 279 K CB -0.347 32.037 32.500 -0.193 0.000 0.712 279 K HN 0.432 nan 8.250 nan 0.000 0.441 280 A N 1.397 124.079 122.820 -0.230 0.000 1.898 280 A HA -0.169 4.151 4.320 0.000 0.000 0.216 280 A C 2.050 179.537 177.584 -0.162 0.000 1.181 280 A CA 1.658 53.612 52.037 -0.137 0.000 0.620 280 A CB -0.475 18.503 19.000 -0.036 0.000 0.819 280 A HN 0.399 nan 8.150 nan 0.000 0.442 281 K N -0.353 119.913 120.400 -0.223 0.000 2.097 281 K HA -0.152 4.168 4.320 0.000 0.000 0.206 281 K C 1.253 177.712 176.600 -0.235 0.000 1.049 281 K CA 1.393 57.553 56.287 -0.212 0.000 0.933 281 K CB -0.025 32.277 32.500 -0.330 0.000 0.717 281 K HN 0.197 nan 8.250 nan 0.000 0.442 282 K N 0.607 120.807 120.400 -0.334 0.000 2.426 282 K HA 0.029 4.349 4.320 0.000 0.000 0.193 282 K C 0.074 176.540 176.600 -0.224 0.000 1.028 282 K CA 0.244 56.350 56.287 -0.302 0.000 1.047 282 K CB 0.123 32.361 32.500 -0.437 0.000 0.821 282 K HN 0.206 nan 8.250 nan 0.000 0.513 283 R N 0.899 121.279 120.500 -0.200 0.000 3.416 283 R HA -0.133 4.207 4.340 0.000 0.000 0.263 283 R C -0.069 176.152 176.300 -0.132 0.000 1.053 283 R CA 0.609 56.625 56.100 -0.139 0.000 0.705 283 R CB -2.413 27.828 30.300 -0.098 0.000 1.124 283 R HN 0.077 nan 8.270 nan 0.000 0.444 284 S N -0.006 115.586 115.700 -0.181 0.000 2.586 284 S HA 0.264 4.735 4.470 0.000 0.000 0.274 284 S C 1.238 175.804 174.600 -0.057 0.000 1.281 284 S CA -0.836 57.295 58.200 -0.115 0.000 1.035 284 S CB 1.006 64.128 63.200 -0.129 0.000 0.962 284 S HN 0.215 nan 8.310 nan 0.000 0.512 285 K N 2.233 122.621 120.400 -0.020 0.000 2.418 285 K HA 0.083 4.404 4.320 0.000 0.000 0.195 285 K C 0.502 177.112 176.600 0.017 0.000 1.035 285 K CA 0.244 56.527 56.287 -0.006 0.000 1.003 285 K CB -0.080 32.416 32.500 -0.006 0.000 0.793 285 K HN 0.488 nan 8.250 nan 0.000 0.494 286 K N 1.730 122.162 120.400 0.052 0.000 2.205 286 K HA 0.105 4.425 4.320 0.000 0.000 0.279 286 K C -0.813 175.832 176.600 0.076 0.000 1.027 286 K CA 0.016 56.333 56.287 0.050 0.000 0.932 286 K CB 0.962 33.483 32.500 0.034 0.000 1.032 286 K HN -0.241 nan 8.250 nan 0.000 0.466 287 T N 4.993 119.526 114.554 -0.034 0.000 2.767 287 T HA 0.336 4.687 4.350 0.000 0.000 0.284 287 T C -0.085 174.404 174.700 -0.352 0.000 0.973 287 T CA -0.660 61.354 62.100 -0.144 0.000 0.996 287 T CB 0.506 69.259 68.868 -0.192 0.000 0.927 287 T HN 0.379 nan 8.240 nan 0.000 0.456 288 I N 4.267 124.616 120.570 -0.369 0.000 2.428 288 I HA 0.273 4.443 4.170 0.000 0.000 0.289 288 I C 0.738 176.578 176.117 -0.461 0.000 1.019 288 I CA -0.386 60.652 61.300 -0.437 0.000 1.351 288 I CB 0.782 38.528 38.000 -0.423 0.000 1.412 288 I HN 0.599 nan 8.210 nan 0.000 0.513 289 H N 5.247 124.247 119.070 -0.116 0.000 2.649 289 H HA 0.527 5.083 4.556 0.000 0.000 0.337 289 H C -0.769 174.665 175.328 0.177 0.000 1.282 289 H CA -0.810 55.274 56.048 0.061 0.000 1.333 289 H CB 1.897 31.742 29.762 0.138 0.000 1.787 289 H HN 0.203 nan 8.280 nan 0.000 0.632 290 L N 0.259 121.678 121.223 0.325 0.000 2.325 290 L HA 0.238 4.578 4.340 0.000 0.000 0.278 290 L C 0.387 177.348 176.870 0.152 0.000 1.023 290 L CA -0.120 54.824 54.840 0.173 0.000 0.811 290 L CB 1.717 43.811 42.059 0.058 0.000 1.249 290 L HN 0.410 nan 8.230 nan 0.000 0.431 291 S N 2.916 118.656 115.700 0.067 0.000 2.594 291 S HA 0.416 4.886 4.470 0.000 0.000 0.322 291 S C -0.532 174.092 174.600 0.040 0.000 1.085 291 S CA -0.455 57.744 58.200 -0.002 0.000 1.116 291 S CB -0.084 63.073 63.200 -0.072 0.000 0.979 291 S HN 0.423 nan 8.310 nan 0.000 0.465 292 F N 5.040 124.981 119.950 -0.015 0.000 2.626 292 F HA 0.201 4.729 4.527 0.000 0.000 0.353 292 F C 1.004 176.880 175.800 0.126 0.000 1.230 292 F CA -0.532 57.479 58.000 0.018 0.000 1.298 292 F CB 0.291 39.255 39.000 -0.060 0.000 1.670 292 F HN 0.703 nan 8.300 nan 0.000 0.633 293 D N 0.430 120.997 120.400 0.278 0.000 2.328 293 D HA -0.010 4.630 4.640 0.000 0.000 0.221 293 D C -0.346 175.960 176.300 0.011 0.000 1.072 293 D CA 0.232 54.316 54.000 0.140 0.000 0.850 293 D CB -0.021 40.787 40.800 0.014 0.000 0.922 293 D HN 0.423 nan 8.370 nan 0.000 0.516 294 E N 0.586 120.866 120.200 0.133 0.000 2.274 294 E HA 0.364 4.715 4.350 0.000 0.000 0.269 294 E C -1.070 175.579 176.600 0.082 0.000 0.891 294 E CA -0.904 55.456 56.400 -0.066 0.000 0.784 294 E CB 1.772 31.241 29.700 -0.385 0.000 1.225 294 E HN 0.300 nan 8.360 nan 0.000 0.412 295 W N 2.959 124.177 121.300 -0.136 0.000 3.256 295 W HA 0.716 5.376 4.660 0.000 0.000 0.324 295 W C -1.422 175.006 176.519 -0.152 0.000 1.196 295 W CA -0.590 56.610 57.345 -0.241 0.000 1.206 295 W CB 1.356 30.635 29.460 -0.302 0.000 1.385 295 W HN 0.469 nan 8.180 nan 0.000 0.522 296 N N 0.242 118.972 118.700 0.049 0.000 3.951 296 N HA 0.157 4.898 4.740 0.000 0.000 0.222 296 N C -1.909 173.813 175.510 0.354 0.000 1.352 296 N CA -0.507 52.589 53.050 0.077 0.000 0.852 296 N CB 2.078 40.570 38.487 0.009 0.000 1.444 296 N HN 0.266 nan 8.380 nan 0.000 0.473 297 V N 1.700 121.790 119.914 0.294 0.000 2.572 297 V HA 0.280 4.400 4.120 0.000 0.000 0.291 297 V C -0.447 176.047 176.094 0.667 0.000 1.039 297 V CA 0.331 62.928 62.300 0.495 0.000 1.055 297 V CB 0.248 32.347 31.823 0.461 0.000 0.969 297 V HN 0.592 nan 8.190 nan 0.000 0.482 298 W N 8.805 130.350 121.300 0.409 0.000 2.934 298 W HA 0.573 5.233 4.660 0.000 0.000 0.333 298 W C -0.693 175.965 176.519 0.232 0.000 1.035 298 W CA -1.531 55.945 57.345 0.218 0.000 1.256 298 W CB 1.255 30.664 29.460 -0.084 0.000 1.306 298 W HN 0.677 nan 8.180 nan 0.000 0.430 299 Y N 1.466 121.836 120.300 0.116 0.000 2.540 299 Y HA 0.155 4.705 4.550 0.000 0.000 0.306 299 Y C 1.368 177.221 175.900 -0.077 0.000 0.952 299 Y CA 0.658 58.663 58.100 -0.159 0.000 0.928 299 Y CB -0.281 38.056 38.460 -0.205 0.000 1.411 299 Y HN 0.255 nan 8.280 nan 0.000 0.578 300 H N 1.690 120.388 119.070 -0.620 0.000 2.353 300 H HA -0.091 4.466 4.556 0.000 0.000 0.298 300 H C 1.959 177.148 175.328 -0.232 0.000 1.103 300 H CA 2.613 58.310 56.048 -0.585 0.000 1.293 300 H CB 0.079 29.508 29.762 -0.554 0.000 1.372 300 H HN 0.514 nan 8.280 nan 0.000 0.501 301 S N 0.078 115.782 115.700 0.006 0.000 2.593 301 S HA -0.011 4.459 4.470 0.000 0.000 0.217 301 S C 1.478 176.098 174.600 0.033 0.000 0.966 301 S CA 0.006 58.210 58.200 0.007 0.000 0.914 301 S CB 0.075 63.267 63.200 -0.012 0.000 0.776 301 S HN 0.314 nan 8.310 nan 0.000 0.523 302 N N 2.789 121.506 118.700 0.029 0.000 2.061 302 N HA -0.106 4.634 4.740 0.000 0.000 0.193 302 N C 1.654 177.163 175.510 -0.001 0.000 1.030 302 N CA 1.626 54.681 53.050 0.008 0.000 0.856 302 N CB -0.332 38.120 38.487 -0.057 0.000 1.023 302 N HN 0.477 nan 8.380 nan 0.000 0.424 303 E N 0.630 120.826 120.200 -0.008 0.000 2.107 303 E HA 0.029 4.379 4.350 0.000 0.000 0.191 303 E C 1.932 178.526 176.600 -0.011 0.000 0.982 303 E CA 0.677 57.071 56.400 -0.010 0.000 0.809 303 E CB -0.323 29.371 29.700 -0.009 0.000 0.756 303 E HN 0.330 nan 8.360 nan 0.000 0.459 304 A N 1.861 124.673 122.820 -0.013 0.000 1.902 304 A HA -0.203 4.117 4.320 0.000 0.000 0.217 304 A C 1.779 179.353 177.584 -0.016 0.000 1.181 304 A CA 1.815 53.841 52.037 -0.019 0.000 0.623 304 A CB -0.418 18.565 19.000 -0.029 0.000 0.818 304 A HN 0.058 nan 8.150 nan 0.000 0.443 305 D N -0.204 120.192 120.400 -0.006 0.000 2.178 305 D HA -0.107 4.533 4.640 0.000 0.000 0.201 305 D C 1.726 178.026 176.300 0.001 0.000 0.980 305 D CA 1.158 55.159 54.000 0.001 0.000 0.842 305 D CB -0.272 40.550 40.800 0.035 0.000 0.948 305 D HN 0.496 nan 8.370 nan 0.000 0.472 306 K N -0.035 120.364 120.400 -0.002 0.000 2.442 306 K HA -0.015 4.305 4.320 0.000 0.000 0.198 306 K C 1.584 178.174 176.600 -0.016 0.000 1.044 306 K CA 0.465 56.746 56.287 -0.009 0.000 0.948 306 K CB 0.113 32.605 32.500 -0.012 0.000 0.762 306 K HN 0.228 nan 8.250 nan 0.000 0.472 307 L N 0.705 121.917 121.223 -0.018 0.000 2.585 307 L HA 0.137 4.477 4.340 0.000 0.000 0.226 307 L C 0.245 177.101 176.870 -0.025 0.000 1.113 307 L CA -0.354 54.474 54.840 -0.020 0.000 0.876 307 L CB 0.082 42.131 42.059 -0.018 0.000 1.072 307 L HN 0.041 nan 8.230 nan 0.000 0.468 308 I N 1.487 122.040 120.570 -0.029 0.000 2.517 308 I HA 0.056 4.226 4.170 0.000 0.000 0.285 308 I C 0.768 176.852 176.117 -0.055 0.000 1.106 308 I CA 0.135 61.413 61.300 -0.037 0.000 1.402 308 I CB 0.316 38.294 38.000 -0.035 0.000 1.399 308 I HN 0.062 nan 8.210 nan 0.000 0.535 309 E N 8.161 128.330 120.200 -0.052 0.000 2.366 309 E HA 0.287 4.638 4.350 0.000 0.000 0.266 309 E C -2.004 174.517 176.600 -0.131 0.000 1.051 309 E CA -1.655 54.704 56.400 -0.069 0.000 0.884 309 E CB 0.313 29.997 29.700 -0.026 0.000 1.006 309 E HN 0.348 nan 8.360 nan 0.000 0.417 310 P HA 0.018 nan 4.420 nan 0.000 0.274 310 P C -0.513 176.569 177.300 -0.362 0.000 1.231 310 P CA -0.143 62.602 63.100 -0.590 0.000 0.790 310 P CB 0.334 31.407 31.700 -1.046 0.000 0.951 311 W N -1.928 119.402 121.300 0.049 0.000 2.482 311 W HA -0.199 4.461 4.660 0.000 0.000 0.297 311 W C 0.602 177.139 176.519 0.031 0.000 1.163 311 W CA 0.113 57.483 57.345 0.042 0.000 0.540 311 W CB -2.698 26.782 29.460 0.032 0.000 2.214 311 W HN 0.486 nan 8.180 nan 0.000 1.204 312 T N -2.040 112.618 114.554 0.174 0.000 2.847 312 T HA 0.659 5.010 4.350 0.000 0.000 0.279 312 T C 0.135 174.898 174.700 0.105 0.000 0.984 312 T CA -0.651 61.516 62.100 0.112 0.000 0.988 312 T CB 2.175 71.073 68.868 0.051 0.000 1.040 312 T HN 0.011 nan 8.240 nan 0.000 0.528 313 V N 1.774 121.720 119.914 0.053 0.000 2.407 313 V HA 0.576 4.697 4.120 0.000 0.000 0.278 313 V C 0.912 177.003 176.094 -0.005 0.000 1.037 313 V CA -0.043 62.261 62.300 0.008 0.000 0.900 313 V CB -0.091 31.703 31.823 -0.049 0.000 0.983 313 V HN 1.568 nan 8.190 nan 0.000 0.459 314 A N 5.824 128.650 122.820 0.009 0.000 2.519 314 A HA -0.092 4.228 4.320 0.000 0.000 0.297 314 A C -1.486 176.090 177.584 -0.013 0.000 1.472 314 A CA 0.079 52.128 52.037 0.019 0.000 0.739 314 A CB -1.707 17.323 19.000 0.049 0.000 1.096 314 A HN 0.655 nan 8.150 nan 0.000 0.414 315 P HA 0.257 nan 4.420 nan 0.000 0.272 315 P C -2.555 174.698 177.300 -0.077 0.000 1.223 315 P CA -1.315 61.762 63.100 -0.038 0.000 0.784 315 P CB 0.054 31.736 31.700 -0.030 0.000 0.923 316 P HA 0.175 nan 4.420 nan 0.000 0.226 316 P C -0.129 177.093 177.300 -0.131 0.000 1.783 316 P CA 0.175 63.214 63.100 -0.102 0.000 0.980 316 P CB -0.216 31.440 31.700 -0.073 0.000 1.967 317 L N 1.480 122.595 121.223 -0.179 0.000 2.375 317 L HA 0.188 4.528 4.340 0.000 0.000 0.271 317 L C 1.156 177.847 176.870 -0.298 0.000 1.107 317 L CA -0.776 53.934 54.840 -0.217 0.000 0.806 317 L CB 0.360 42.254 42.059 -0.276 0.000 1.146 317 L HN 0.000 nan 8.230 nan 0.000 0.447 318 L N 1.691 122.763 121.223 -0.253 0.000 4.040 318 L HA -0.215 4.125 4.340 0.000 0.000 0.410 318 L C 0.359 177.039 176.870 -0.318 0.000 1.187 318 L CA 0.787 55.427 54.840 -0.333 0.000 0.956 318 L CB -1.562 40.107 42.059 -0.650 0.000 2.022 318 L HN 0.645 nan 8.230 nan 0.000 0.897 319 E N 0.386 120.449 120.200 -0.229 0.000 2.110 319 E HA 0.115 4.465 4.350 0.000 0.000 0.300 319 E C 0.135 176.596 176.600 -0.233 0.000 1.278 319 E CA -0.420 55.842 56.400 -0.230 0.000 1.365 319 E CB -0.110 29.484 29.700 -0.177 0.000 1.283 319 E HN 0.318 nan 8.360 nan 0.000 0.490 320 D N 1.436 121.656 120.400 -0.300 0.000 2.493 320 D HA 0.002 4.642 4.640 0.000 0.000 0.240 320 D C -0.056 175.887 176.300 -0.596 0.000 1.142 320 D CA 0.381 54.137 54.000 -0.406 0.000 0.872 320 D CB 0.692 41.169 40.800 -0.538 0.000 1.173 320 D HN 0.217 nan 8.370 nan 0.000 0.467 321 I N 4.017 124.294 120.570 -0.488 0.000 2.307 321 I HA 0.127 4.297 4.170 0.000 0.000 0.289 321 I C -0.210 175.612 176.117 -0.492 0.000 1.021 321 I CA -0.593 60.477 61.300 -0.383 0.000 1.224 321 I CB -0.253 37.639 38.000 -0.181 0.000 1.376 321 I HN 0.232 nan 8.210 nan 0.000 0.470 322 Y N 5.552 125.843 120.300 -0.015 0.000 2.301 322 Y HA 0.215 4.765 4.550 0.000 0.000 0.328 322 Y C 0.895 176.840 175.900 0.075 0.000 1.242 322 Y CA -0.406 57.732 58.100 0.064 0.000 1.323 322 Y CB 0.727 39.270 38.460 0.138 0.000 1.266 322 Y HN 0.627 nan 8.280 nan 0.000 0.527 323 N N 0.152 119.048 118.700 0.327 0.000 2.741 323 N HA 0.182 4.922 4.740 0.000 0.000 0.310 323 N C 0.250 175.959 175.510 0.332 0.000 1.295 323 N CA -0.719 52.487 53.050 0.259 0.000 0.893 323 N CB -0.011 38.593 38.487 0.195 0.000 1.247 323 N HN 0.441 nan 8.380 nan 0.000 0.596 324 F N 0.539 120.584 119.950 0.159 0.000 2.134 324 F HA -0.032 4.495 4.527 0.000 0.000 0.299 324 F C 2.006 177.935 175.800 0.214 0.000 1.097 324 F CA 1.961 60.066 58.000 0.175 0.000 1.264 324 F CB -0.420 38.661 39.000 0.135 0.000 1.001 324 F HN 0.793 nan 8.300 nan 0.000 0.479 325 E N -0.713 119.485 120.200 -0.003 0.000 2.153 325 E HA -0.219 4.131 4.350 0.000 0.000 0.194 325 E C 1.546 178.217 176.600 0.118 0.000 0.988 325 E CA 1.461 57.838 56.400 -0.038 0.000 0.811 325 E CB -0.715 29.110 29.700 0.207 0.000 0.746 325 E HN 0.352 nan 8.360 nan 0.000 0.466 326 D N 1.566 122.137 120.400 0.285 0.000 2.144 326 D HA -0.129 4.511 4.640 0.000 0.000 0.199 326 D C 2.043 178.381 176.300 0.064 0.000 0.984 326 D CA 1.658 55.844 54.000 0.311 0.000 0.834 326 D CB -0.287 40.782 40.800 0.448 0.000 0.955 326 D HN 0.377 nan 8.370 nan 0.000 0.465 327 A N 0.748 123.577 122.820 0.015 0.000 1.933 327 A HA -0.105 4.215 4.320 0.000 0.000 0.218 327 A C 2.404 179.892 177.584 -0.160 0.000 1.175 327 A CA 0.797 52.798 52.037 -0.059 0.000 0.628 327 A CB -0.735 18.310 19.000 0.076 0.000 0.814 327 A HN 0.193 nan 8.150 nan 0.000 0.444 328 L N -1.097 119.988 121.223 -0.231 0.000 2.046 328 L HA -0.176 4.164 4.340 0.000 0.000 0.208 328 L C 2.550 179.357 176.870 -0.105 0.000 1.077 328 L CA 1.158 55.904 54.840 -0.158 0.000 0.747 328 L CB -0.521 41.403 42.059 -0.226 0.000 0.896 328 L HN 0.465 nan 8.230 nan 0.000 0.432 329 L N -0.658 120.473 121.223 -0.154 0.000 2.056 329 L HA -0.110 4.231 4.340 0.000 0.000 0.207 329 L C 2.386 179.201 176.870 -0.092 0.000 1.078 329 L CA 1.510 56.227 54.840 -0.206 0.000 0.749 329 L CB -0.407 41.386 42.059 -0.444 0.000 0.901 329 L HN -0.104 nan 8.230 nan 0.000 0.433 330 V N 0.413 120.302 119.914 -0.042 0.000 2.324 330 V HA -0.282 3.838 4.120 0.000 0.000 0.250 330 V C 2.628 178.685 176.094 -0.061 0.000 1.060 330 V CA 1.932 64.264 62.300 0.054 0.000 1.042 330 V CB -1.652 30.183 31.823 0.020 0.000 0.650 330 V HN 0.655 nan 8.190 nan 0.000 0.450 331 G N -1.343 107.329 108.800 -0.214 0.000 2.440 331 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 331 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 331 G C 1.728 176.674 174.900 0.076 0.000 1.154 331 G CA 1.349 46.280 45.100 -0.282 0.000 0.767 331 G HN 0.552 nan 8.290 nan 0.000 0.552 332 C N 0.492 119.815 119.300 0.039 0.000 2.425 332 C HA 0.045 4.505 4.460 0.000 0.000 0.277 332 C C 3.020 177.958 174.990 -0.087 0.000 1.280 332 C CA 1.038 60.058 59.018 0.004 0.000 1.744 332 C CB -0.866 26.838 27.740 -0.059 0.000 1.989 332 C HN 0.468 nan 8.230 nan 0.000 0.491 333 M N 0.125 119.637 119.600 -0.146 0.000 2.117 333 M HA -0.121 4.359 4.480 0.000 0.000 0.262 333 M C 2.096 178.106 176.300 -0.484 0.000 1.065 333 M CA 1.719 56.827 55.300 -0.320 0.000 1.114 333 M CB -0.464 31.939 32.600 -0.329 0.000 1.361 333 M HN 0.353 nan 8.290 nan 0.000 0.408 334 L N -0.036 120.975 121.223 -0.353 0.000 2.056 334 L HA -0.188 4.152 4.340 0.000 0.000 0.207 334 L C 2.335 179.089 176.870 -0.193 0.000 1.078 334 L CA 1.177 55.848 54.840 -0.282 0.000 0.749 334 L CB -0.470 41.542 42.059 -0.079 0.000 0.901 334 L HN 0.269 nan 8.230 nan 0.000 0.433 335 I N -0.804 119.715 120.570 -0.086 0.000 2.286 335 I HA -0.267 3.903 4.170 0.000 0.000 0.248 335 I C 2.431 178.480 176.117 -0.115 0.000 1.115 335 I CA 1.327 62.593 61.300 -0.056 0.000 1.392 335 I CB -0.392 37.635 38.000 0.045 0.000 1.065 335 I HN 0.252 nan 8.210 nan 0.000 0.418 336 T N 1.281 115.747 114.554 -0.147 0.000 2.746 336 T HA -0.118 4.232 4.350 0.000 0.000 0.267 336 T C 1.917 176.525 174.700 -0.152 0.000 1.039 336 T CA 1.243 63.255 62.100 -0.147 0.000 1.142 336 T CB -0.265 68.527 68.868 -0.127 0.000 0.866 336 T HN 0.235 nan 8.240 nan 0.000 0.444 337 L N 0.225 121.301 121.223 -0.245 0.000 2.046 337 L HA -0.065 4.275 4.340 0.000 0.000 0.208 337 L C 2.696 179.477 176.870 -0.147 0.000 1.077 337 L CA 1.323 56.028 54.840 -0.226 0.000 0.747 337 L CB -0.586 41.232 42.059 -0.403 0.000 0.896 337 L HN 0.281 nan 8.230 nan 0.000 0.432 338 M N 0.218 119.725 119.600 -0.155 0.000 2.159 338 M HA -0.206 4.274 4.480 0.000 0.000 0.263 338 M C 2.231 178.487 176.300 -0.074 0.000 1.063 338 M CA 1.768 57.011 55.300 -0.096 0.000 1.110 338 M CB -0.400 32.160 32.600 -0.066 0.000 1.374 338 M HN 0.247 nan 8.290 nan 0.000 0.411 339 K N -0.914 119.404 120.400 -0.136 0.000 2.439 339 K HA -0.114 4.207 4.320 0.000 0.000 0.197 339 K C 0.624 177.045 176.600 -0.298 0.000 1.041 339 K CA 1.109 57.276 56.287 -0.200 0.000 0.970 339 K CB -0.165 32.181 32.500 -0.257 0.000 0.773 339 K HN 0.408 nan 8.250 nan 0.000 0.479 340 H N 0.173 119.248 119.070 0.008 0.000 2.488 340 H HA 0.330 4.886 4.556 0.000 0.000 0.294 340 H C 1.117 176.458 175.328 0.022 0.000 1.088 340 H CA 0.160 56.227 56.048 0.030 0.000 1.086 340 H CB 0.823 30.604 29.762 0.033 0.000 1.569 340 H HN 0.358 nan 8.280 nan 0.000 0.548 341 A N 1.038 123.901 122.820 0.072 0.000 2.070 341 A HA -0.183 4.137 4.320 0.000 0.000 0.220 341 A C 2.050 179.669 177.584 0.057 0.000 1.159 341 A CA 1.532 53.590 52.037 0.036 0.000 0.656 341 A CB -0.077 18.932 19.000 0.016 0.000 0.800 341 A HN 0.431 nan 8.150 nan 0.000 0.453 342 D N -1.027 119.437 120.400 0.105 0.000 2.219 342 D HA -0.142 4.498 4.640 0.000 0.000 0.205 342 D C 1.588 177.984 176.300 0.160 0.000 0.970 342 D CA 0.970 55.039 54.000 0.116 0.000 0.851 342 D CB -0.214 40.668 40.800 0.137 0.000 0.943 342 D HN 0.352 nan 8.370 nan 0.000 0.488 343 R N -0.374 120.246 120.500 0.199 0.000 2.513 343 R HA 0.264 4.605 4.340 0.000 0.000 0.245 343 R C -0.106 176.340 176.300 0.245 0.000 0.908 343 R CA -0.072 56.219 56.100 0.319 0.000 1.023 343 R CB 1.017 31.453 30.300 0.227 0.000 1.338 343 R HN 0.069 nan 8.270 nan 0.000 0.575 344 V N 3.582 123.584 119.914 0.146 0.000 2.348 344 V HA 0.230 4.350 4.120 0.000 0.000 0.270 344 V C 0.773 176.887 176.094 0.034 0.000 1.037 344 V CA -0.104 62.258 62.300 0.104 0.000 0.872 344 V CB 1.632 33.513 31.823 0.096 0.000 1.002 344 V HN -0.033 nan 8.190 nan 0.000 0.464 345 K N 4.229 124.649 120.400 0.034 0.000 2.367 345 K HA 0.462 4.782 4.320 0.000 0.000 0.195 345 K C 0.032 176.566 176.600 -0.111 0.000 1.060 345 K CA 0.498 56.766 56.287 -0.032 0.000 1.022 345 K CB 1.080 33.614 32.500 0.057 0.000 0.894 345 K HN 0.512 nan 8.250 nan 0.000 0.540 346 I N 0.282 120.776 120.570 -0.127 0.000 2.686 346 I HA 0.469 4.639 4.170 0.000 0.000 0.295 346 I C -1.246 174.862 176.117 -0.014 0.000 1.114 346 I CA -1.114 60.110 61.300 -0.128 0.000 1.038 346 I CB 2.426 40.274 38.000 -0.253 0.000 1.238 346 I HN -0.171 nan 8.210 nan 0.000 0.420 347 A N 3.905 126.754 122.820 0.048 0.000 2.547 347 A HA 0.791 5.111 4.320 0.000 0.000 0.297 347 A C -1.619 176.144 177.584 0.298 0.000 1.056 347 A CA -0.435 51.729 52.037 0.211 0.000 0.688 347 A CB 1.664 20.751 19.000 0.145 0.000 1.282 347 A HN 0.723 nan 8.150 nan 0.000 0.400 348 C N 2.048 121.560 119.300 0.353 0.000 2.344 348 C HA 0.540 5.000 4.460 0.000 0.000 0.326 348 C C -0.047 174.869 174.990 -0.124 0.000 1.201 348 C CA -0.506 58.611 59.018 0.165 0.000 1.410 348 C CB 0.218 27.997 27.740 0.065 0.000 2.070 348 C HN 0.905 nan 8.230 nan 0.000 0.445 349 L N 3.943 124.920 121.223 -0.411 0.000 2.477 349 L HA 0.457 4.797 4.340 0.000 0.000 0.272 349 L C 0.473 177.012 176.870 -0.553 0.000 1.157 349 L CA 0.637 54.822 54.840 -1.093 0.000 0.889 349 L CB 0.280 41.552 42.059 -1.312 0.000 1.158 349 L HN 0.807 nan 8.230 nan 0.000 0.473 350 A N 6.395 128.949 122.820 -0.444 0.000 2.256 350 A HA 0.656 4.976 4.320 0.000 0.000 0.317 350 A C -0.297 177.150 177.584 -0.228 0.000 1.318 350 A CA -0.494 51.484 52.037 -0.098 0.000 0.894 350 A CB 0.410 19.533 19.000 0.205 0.000 1.165 350 A HN 0.843 nan 8.150 nan 0.000 0.525 351 Q N 0.911 120.512 119.800 -0.331 0.000 2.873 351 Q HA 0.417 4.757 4.340 0.000 0.000 0.297 351 Q C 0.214 176.005 176.000 -0.348 0.000 1.064 351 Q CA -0.990 54.584 55.803 -0.382 0.000 0.816 351 Q CB 1.228 29.615 28.738 -0.584 0.000 1.481 351 Q HN 0.578 nan 8.270 nan 0.000 0.488 352 L N 0.035 121.078 121.223 -0.300 0.000 2.202 352 L HA 0.209 4.549 4.340 0.000 0.000 0.205 352 L C -0.205 176.537 176.870 -0.213 0.000 1.083 352 L CA 1.187 55.894 54.840 -0.222 0.000 0.790 352 L CB 1.044 43.052 42.059 -0.085 0.000 0.942 352 L HN 0.336 nan 8.230 nan 0.000 0.452 353 V N 0.957 120.716 119.914 -0.259 0.000 2.623 353 V HA 0.409 4.530 4.120 0.000 0.000 0.304 353 V C 0.252 176.160 176.094 -0.309 0.000 1.054 353 V CA -0.682 61.462 62.300 -0.259 0.000 0.882 353 V CB 1.492 33.169 31.823 -0.244 0.000 1.002 353 V HN 0.342 nan 8.190 nan 0.000 0.424 354 N N 1.902 120.419 118.700 -0.306 0.000 1.922 354 N HA -0.188 4.552 4.740 0.000 0.000 0.219 354 N C 0.350 175.662 175.510 -0.329 0.000 0.931 354 N CA 1.939 54.805 53.050 -0.307 0.000 3.603 354 N CB -0.712 37.612 38.487 -0.271 0.000 0.737 354 N HN 0.535 nan 8.380 nan 0.000 0.353 355 V N 4.108 123.795 119.914 -0.378 0.000 2.389 355 V HA 0.246 4.366 4.120 0.000 0.000 0.264 355 V C 1.232 177.072 176.094 -0.424 0.000 1.049 355 V CA 0.078 62.105 62.300 -0.454 0.000 0.932 355 V CB -0.129 31.360 31.823 -0.557 0.000 1.011 355 V HN 0.396 nan 8.190 nan 0.000 0.475 356 I N 2.876 123.210 120.570 -0.393 0.000 3.775 356 I HA -0.221 3.950 4.170 0.000 0.000 0.126 356 I C 0.197 176.268 176.117 -0.076 0.000 1.037 356 I CA 0.734 61.907 61.300 -0.212 0.000 2.738 356 I CB -1.284 36.502 38.000 -0.357 0.000 1.374 356 I HN 0.606 nan 8.210 nan 0.000 0.342 357 A N 4.922 127.720 122.820 -0.037 0.000 2.401 357 A HA 0.905 5.225 4.320 0.000 0.000 0.310 357 A C -1.604 175.937 177.584 -0.071 0.000 1.075 357 A CA -1.354 50.596 52.037 -0.144 0.000 0.746 357 A CB 1.523 20.375 19.000 -0.247 0.000 1.277 357 A HN 0.312 nan 8.150 nan 0.000 0.425 358 P HA 0.068 nan 4.420 nan 0.000 0.229 358 P C -0.011 177.247 177.300 -0.070 0.000 1.160 358 P CA 0.994 64.038 63.100 -0.092 0.000 0.777 358 P CB 0.146 31.748 31.700 -0.165 0.000 0.814 359 I N 0.408 120.874 120.570 -0.173 0.000 2.436 359 I HA 0.319 4.489 4.170 0.000 0.000 0.289 359 I C 0.214 176.065 176.117 -0.444 0.000 1.010 359 I CA -0.759 60.379 61.300 -0.271 0.000 1.098 359 I CB 1.682 39.607 38.000 -0.126 0.000 1.266 359 I HN -0.260 nan 8.210 nan 0.000 0.434 360 M N 4.718 123.867 119.600 -0.751 0.000 2.535 360 M HA 0.515 4.995 4.480 0.000 0.000 0.314 360 M C -0.197 175.757 176.300 -0.575 0.000 1.153 360 M CA -0.575 54.250 55.300 -0.792 0.000 0.924 360 M CB 2.043 33.857 32.600 -1.309 0.000 1.710 360 M HN 0.637 nan 8.290 nan 0.000 0.451 361 T N -0.916 113.471 114.554 -0.279 0.000 2.916 361 T HA 0.750 5.100 4.350 0.000 0.000 0.292 361 T C -0.683 174.029 174.700 0.022 0.000 1.055 361 T CA -0.832 61.212 62.100 -0.094 0.000 1.009 361 T CB 2.424 71.230 68.868 -0.103 0.000 1.118 361 T HN 0.619 nan 8.240 nan 0.000 0.497 362 E N 0.776 121.034 120.200 0.096 0.000 2.227 362 E HA 0.329 4.679 4.350 0.000 0.000 0.268 362 E C -0.774 175.886 176.600 0.100 0.000 0.907 362 E CA -1.112 55.346 56.400 0.097 0.000 0.786 362 E CB 2.373 32.145 29.700 0.121 0.000 1.191 362 E HN 0.619 nan 8.360 nan 0.000 0.411 363 K N 2.261 122.700 120.400 0.066 0.000 2.447 363 K HA -0.073 4.247 4.320 0.000 0.000 0.281 363 K C 0.078 176.717 176.600 0.065 0.000 1.031 363 K CA 0.301 56.629 56.287 0.070 0.000 1.019 363 K CB 0.105 32.622 32.500 0.027 0.000 0.918 363 K HN 0.514 nan 8.250 nan 0.000 0.476 364 N N 1.019 119.771 118.700 0.088 0.000 2.732 364 N HA -0.176 4.565 4.740 0.000 0.000 0.250 364 N C -0.106 175.299 175.510 -0.176 0.000 1.097 364 N CA 1.372 54.316 53.050 -0.177 0.000 0.812 364 N CB -0.777 37.630 38.487 -0.132 0.000 1.148 364 N HN 0.828 nan 8.380 nan 0.000 0.572 365 G N -0.537 108.333 108.800 0.117 0.000 3.251 365 G HA2 0.704 4.664 3.960 0.000 0.000 0.248 365 G HA3 0.704 4.664 3.960 0.000 0.000 0.248 365 G C -2.923 172.125 174.900 0.247 0.000 1.320 365 G CA -0.575 44.603 45.100 0.130 0.000 0.982 365 G HN -0.005 nan 8.290 nan 0.000 0.575 366 P HA 0.491 nan 4.420 nan 0.000 0.276 366 P C -0.824 176.589 177.300 0.188 0.000 1.252 366 P CA -0.070 63.134 63.100 0.173 0.000 0.802 366 P CB 1.640 33.427 31.700 0.145 0.000 1.035 367 A N 1.962 124.861 122.820 0.132 0.000 2.337 367 A HA 0.812 5.132 4.320 0.000 0.000 0.329 367 A C -0.840 176.826 177.584 0.136 0.000 1.146 367 A CA -0.566 51.503 52.037 0.053 0.000 0.800 367 A CB 0.929 19.905 19.000 -0.040 0.000 1.220 367 A HN 0.705 nan 8.150 nan 0.000 0.472 368 W N 0.688 121.939 121.300 -0.081 0.000 3.062 368 W HA 0.604 5.264 4.660 0.000 0.000 0.336 368 W C -1.556 174.865 176.519 -0.164 0.000 1.224 368 W CA -1.099 56.181 57.345 -0.107 0.000 1.159 368 W CB 0.836 30.259 29.460 -0.062 0.000 1.454 368 W HN 0.593 nan 8.180 nan 0.000 0.569 369 K N 2.498 122.909 120.400 0.019 0.000 2.234 369 K HA 0.194 4.515 4.320 0.000 0.000 0.277 369 K C 0.439 177.105 176.600 0.110 0.000 1.038 369 K CA -0.500 55.620 56.287 -0.277 0.000 0.888 369 K CB 1.762 33.803 32.500 -0.765 0.000 1.091 369 K HN 0.217 nan 8.250 nan 0.000 0.467 370 Q N 0.771 120.567 119.800 -0.005 0.000 2.471 370 Q HA -0.019 4.321 4.340 0.000 0.000 0.223 370 Q C 1.513 177.675 176.000 0.270 0.000 1.045 370 Q CA 0.346 56.281 55.803 0.221 0.000 0.956 370 Q CB 0.668 29.497 28.738 0.152 0.000 1.249 370 Q HN 0.812 nan 8.270 nan 0.000 0.549 371 T N -1.939 112.836 114.554 0.369 0.000 2.737 371 T HA -0.211 4.140 4.350 0.000 0.000 0.269 371 T C 1.786 176.662 174.700 0.294 0.000 1.040 371 T CA 1.996 64.341 62.100 0.407 0.000 1.142 371 T CB -0.573 68.527 68.868 0.387 0.000 0.861 371 T HN 0.707 nan 8.240 nan 0.000 0.456 372 I N -2.020 118.621 120.570 0.119 0.000 2.830 372 I HA 0.075 4.245 4.170 0.000 0.000 0.263 372 I C 2.408 178.494 176.117 -0.053 0.000 1.230 372 I CA 0.659 61.929 61.300 -0.050 0.000 1.480 372 I CB -0.833 36.980 38.000 -0.310 0.000 1.095 372 I HN 0.070 nan 8.210 nan 0.000 0.455 373 Y N 1.694 121.872 120.300 -0.202 0.000 2.151 373 Y HA -0.326 4.225 4.550 0.000 0.000 0.284 373 Y C 2.155 177.867 175.900 -0.312 0.000 1.166 373 Y CA 1.969 59.887 58.100 -0.304 0.000 1.163 373 Y CB -0.474 37.695 38.460 -0.486 0.000 0.974 373 Y HN 0.150 nan 8.280 nan 0.000 0.511 374 Y N -0.014 120.379 120.300 0.155 0.000 2.133 374 Y HA -0.146 4.404 4.550 0.000 0.000 0.287 374 Y C -0.189 175.552 175.900 -0.265 0.000 1.134 374 Y CA 1.483 59.559 58.100 -0.039 0.000 1.133 374 Y CB -2.292 36.239 38.460 0.118 0.000 0.987 374 Y HN 0.158 nan 8.280 nan 0.000 0.502 375 P HA -0.200 nan 4.420 nan 0.000 0.217 375 P C 1.618 178.819 177.300 -0.166 0.000 1.150 375 P CA 1.461 64.264 63.100 -0.495 0.000 0.832 375 P CB -0.282 30.693 31.700 -1.209 0.000 0.787 376 F N 0.084 119.877 119.950 -0.261 0.000 2.102 376 F HA -0.129 4.398 4.527 0.001 0.000 0.298 376 F C 2.568 178.227 175.800 -0.236 0.000 1.105 376 F CA 1.484 59.368 58.000 -0.193 0.000 1.239 376 F CB -0.799 38.053 39.000 -0.246 0.000 0.991 376 F HN -0.257 nan 8.300 nan 0.000 0.474 377 M N -0.515 118.893 119.600 -0.320 0.000 2.080 377 M HA -0.296 4.184 4.480 0.000 0.000 0.260 377 M C 2.290 178.449 176.300 -0.236 0.000 1.068 377 M CA 2.285 57.349 55.300 -0.393 0.000 1.109 377 M CB -0.691 31.689 32.600 -0.367 0.000 1.342 377 M HN 0.313 nan 8.290 nan 0.000 0.405 378 H N -0.757 118.395 119.070 0.138 0.000 2.353 378 H HA -0.083 4.474 4.556 0.000 0.000 0.300 378 H C 2.101 177.638 175.328 0.349 0.000 1.090 378 H CA 1.319 57.614 56.048 0.412 0.000 1.327 378 H CB -0.142 30.105 29.762 0.807 0.000 1.383 378 H HN 0.532 nan 8.280 nan 0.000 0.508 379 A N 0.120 123.072 122.820 0.221 0.000 1.902 379 A HA -0.212 4.108 4.320 0.000 0.000 0.217 379 A C 2.461 179.595 177.584 -0.751 0.000 1.181 379 A CA 1.775 53.679 52.037 -0.223 0.000 0.623 379 A CB -0.836 18.029 19.000 -0.224 0.000 0.818 379 A HN 0.380 nan 8.150 nan 0.000 0.443 380 S N -0.848 114.275 115.700 -0.962 0.000 2.355 380 S HA -0.110 4.360 4.470 0.000 0.000 0.222 380 S C 1.902 176.073 174.600 -0.715 0.000 1.031 380 S CA 1.664 59.118 58.200 -1.243 0.000 0.993 380 S CB -0.383 62.265 63.200 -0.920 0.000 0.859 380 S HN 0.277 nan 8.310 nan 0.000 0.453 381 V N 0.121 119.723 119.914 -0.520 0.000 2.407 381 V HA -0.017 4.103 4.120 0.000 0.000 0.245 381 V C 1.657 177.490 176.094 -0.435 0.000 1.041 381 V CA 1.423 63.410 62.300 -0.523 0.000 1.040 381 V CB -0.678 30.720 31.823 -0.708 0.000 0.671 381 V HN 0.585 nan 8.190 nan 0.000 0.455 382 Y N 0.187 120.514 120.300 0.044 0.000 2.458 382 Y HA 0.435 4.985 4.550 0.000 0.000 0.256 382 Y C 1.951 177.998 175.900 0.246 0.000 1.159 382 Y CA 0.139 58.313 58.100 0.123 0.000 1.261 382 Y CB -0.158 38.365 38.460 0.105 0.000 1.119 382 Y HN 0.209 nan 8.280 nan 0.000 0.524 383 G N 0.630 109.584 108.800 0.257 0.000 3.820 383 G HA2 0.150 4.110 3.960 0.000 0.000 0.293 383 G HA3 0.150 4.110 3.960 0.000 0.000 0.293 383 G C 0.203 175.235 174.900 0.219 0.000 1.152 383 G CA -0.435 44.837 45.100 0.288 0.000 0.921 383 G HN -0.120 nan 8.290 nan 0.000 0.544 384 R N 0.515 121.103 120.500 0.146 0.000 2.368 384 R HA 0.748 5.088 4.340 0.000 0.000 0.302 384 R C 0.460 176.823 176.300 0.105 0.000 1.002 384 R CA 0.338 56.518 56.100 0.134 0.000 0.929 384 R CB 1.431 31.771 30.300 0.067 0.000 1.073 384 R HN 0.369 nan 8.270 nan 0.000 0.464 385 G N 0.548 109.400 108.800 0.086 0.000 2.247 385 G HA2 -0.096 3.864 3.960 0.000 0.000 0.229 385 G HA3 -0.096 3.864 3.960 0.000 0.000 0.229 385 G C -1.631 173.307 174.900 0.063 0.000 1.345 385 G CA -0.794 44.328 45.100 0.037 0.000 1.100 385 G HN 0.339 nan 8.290 nan 0.000 0.473 386 V N 1.771 121.731 119.914 0.077 0.000 2.370 386 V HA 0.658 4.778 4.120 0.000 0.000 0.279 386 V C 0.995 177.188 176.094 0.166 0.000 1.029 386 V CA 0.087 62.459 62.300 0.120 0.000 0.870 386 V CB 0.867 32.778 31.823 0.147 0.000 0.984 386 V HN 1.717 nan 8.190 nan 0.000 0.451 387 A N 6.862 129.765 122.820 0.138 0.000 2.492 387 A HA 0.566 4.887 4.320 0.000 0.000 0.254 387 A C -0.266 177.413 177.584 0.158 0.000 1.091 387 A CA -0.021 52.099 52.037 0.137 0.000 0.768 387 A CB -0.129 18.927 19.000 0.094 0.000 1.028 387 A HN 0.806 nan 8.150 nan 0.000 0.498 388 L N 2.803 124.127 121.223 0.168 0.000 2.334 388 L HA 0.290 4.631 4.340 0.000 0.000 0.275 388 L C 0.862 177.835 176.870 0.172 0.000 1.036 388 L CA -0.707 54.250 54.840 0.195 0.000 0.807 388 L CB 1.078 43.261 42.059 0.206 0.000 1.231 388 L HN 0.774 nan 8.230 nan 0.000 0.438 389 H N 4.627 123.777 119.070 0.134 0.000 2.899 389 H HA 0.164 4.720 4.556 0.000 0.000 0.303 389 H C -2.310 173.050 175.328 0.053 0.000 1.042 389 H CA -1.242 54.867 56.048 0.102 0.000 1.479 389 H CB 1.108 30.964 29.762 0.158 0.000 1.493 389 H HN 0.294 nan 8.280 nan 0.000 0.534 390 P HA 0.067 nan 4.420 nan 0.000 0.290 390 P C -0.695 176.387 177.300 -0.363 0.000 1.276 390 P CA -0.564 62.378 63.100 -0.262 0.000 0.808 390 P CB 1.988 33.572 31.700 -0.193 0.000 0.966 391 V N 5.894 125.704 119.914 -0.174 0.000 2.259 391 V HA 0.202 4.322 4.120 0.000 0.000 0.267 391 V C 0.524 176.563 176.094 -0.091 0.000 1.051 391 V CA -0.632 61.602 62.300 -0.110 0.000 0.830 391 V CB -0.150 31.618 31.823 -0.091 0.000 1.080 391 V HN 0.459 nan 8.190 nan 0.000 0.467 392 I N 3.121 123.640 120.570 -0.085 0.000 2.488 392 I HA 0.701 4.872 4.170 0.000 0.000 0.299 392 I C 0.069 176.170 176.117 -0.028 0.000 0.984 392 I CA 0.443 61.712 61.300 -0.052 0.000 1.250 392 I CB 1.958 39.930 38.000 -0.047 0.000 1.389 392 I HN 0.406 nan 8.210 nan 0.000 0.488 393 S N 4.328 120.019 115.700 -0.014 0.000 2.530 393 S HA 0.684 5.154 4.470 0.000 0.000 0.322 393 S C -0.669 173.943 174.600 0.019 0.000 1.085 393 S CA -0.358 57.844 58.200 0.003 0.000 1.096 393 S CB 0.479 63.680 63.200 0.002 0.000 0.988 393 S HN 0.958 nan 8.310 nan 0.000 0.466 394 S N 5.249 120.972 115.700 0.037 0.000 2.549 394 S HA 0.775 5.245 4.470 0.000 0.000 0.280 394 S C -2.898 171.768 174.600 0.110 0.000 1.109 394 S CA -1.337 56.908 58.200 0.076 0.000 0.905 394 S CB 1.362 64.612 63.200 0.085 0.000 1.081 394 S HN 0.651 nan 8.310 nan 0.000 0.477 395 P HA 0.303 nan 4.420 nan 0.000 0.271 395 P C -1.149 176.351 177.300 0.334 0.000 1.233 395 P CA -0.226 63.029 63.100 0.259 0.000 0.789 395 P CB 0.345 32.220 31.700 0.291 0.000 0.951 396 K N 0.391 120.934 120.400 0.239 0.000 2.495 396 K HA 0.563 4.883 4.320 0.000 0.000 0.268 396 K C -1.363 175.224 176.600 -0.023 0.000 1.008 396 K CA -0.863 55.402 56.287 -0.036 0.000 0.882 396 K CB 1.967 34.430 32.500 -0.060 0.000 1.443 396 K HN 0.611 nan 8.250 nan 0.000 0.447 397 Y N -1.587 118.522 120.300 -0.317 0.000 2.597 397 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 397 Y C -1.830 174.010 175.900 -0.099 0.000 1.097 397 Y CA -1.084 56.903 58.100 -0.189 0.000 1.037 397 Y CB 1.650 39.940 38.460 -0.284 0.000 1.305 397 Y HN 0.493 nan 8.280 nan 0.000 0.463 398 D N 1.312 121.774 120.400 0.104 0.000 2.185 398 D HA 0.598 5.239 4.640 0.000 0.000 0.247 398 D C -0.616 175.792 176.300 0.179 0.000 1.027 398 D CA -0.281 53.745 54.000 0.043 0.000 0.861 398 D CB 2.051 42.884 40.800 0.056 0.000 1.202 398 D HN 0.787 nan 8.370 nan 0.000 0.453 399 S N 0.433 116.210 115.700 0.129 0.000 2.810 399 S HA 0.371 4.841 4.470 0.000 0.000 0.315 399 S C 0.984 175.649 174.600 0.108 0.000 1.138 399 S CA -0.761 57.552 58.200 0.189 0.000 0.889 399 S CB 2.027 65.393 63.200 0.277 0.000 1.236 399 S HN 0.336 nan 8.310 nan 0.000 0.548 400 K N 0.149 120.607 120.400 0.096 0.000 2.009 400 K HA -0.157 4.163 4.320 0.000 0.000 0.210 400 K C 0.289 176.860 176.600 -0.048 0.000 1.049 400 K CA 2.140 58.445 56.287 0.029 0.000 0.929 400 K CB -0.465 32.055 32.500 0.032 0.000 0.714 400 K HN 0.652 nan 8.250 nan 0.000 0.440 401 D N -1.350 118.992 120.400 -0.098 0.000 2.369 401 D HA 0.118 4.758 4.640 0.000 0.000 0.211 401 D C -0.509 175.290 176.300 -0.836 0.000 1.077 401 D CA 0.265 53.992 54.000 -0.454 0.000 0.842 401 D CB 0.375 40.825 40.800 -0.584 0.000 0.947 401 D HN 0.004 nan 8.370 nan 0.000 0.509 402 F N 0.218 120.134 119.950 -0.056 0.000 2.601 402 F HA 0.314 4.842 4.527 0.001 0.000 0.309 402 F C 0.310 176.041 175.800 -0.115 0.000 1.089 402 F CA -1.063 56.881 58.000 -0.093 0.000 0.940 402 F CB 1.909 40.827 39.000 -0.137 0.000 1.273 402 F HN -0.384 nan 8.300 nan 0.000 0.450 403 T N -2.291 112.304 114.554 0.068 0.000 2.887 403 T HA 0.485 4.835 4.350 0.000 0.000 0.288 403 T C -0.876 173.790 174.700 -0.056 0.000 1.021 403 T CA -0.841 61.252 62.100 -0.011 0.000 1.000 403 T CB 1.704 70.569 68.868 -0.005 0.000 1.034 403 T HN 0.579 nan 8.240 nan 0.000 0.467 404 D N 0.003 120.343 120.400 -0.100 0.000 2.723 404 D HA -0.118 4.523 4.640 0.000 0.000 0.236 404 D C -0.120 176.057 176.300 -0.205 0.000 1.138 404 D CA 0.434 54.364 54.000 -0.116 0.000 0.676 404 D CB -1.779 38.991 40.800 -0.050 0.000 1.069 404 D HN 0.585 nan 8.370 nan 0.000 0.430 405 V N 0.514 120.183 119.914 -0.408 0.000 2.421 405 V HA 0.185 4.305 4.120 0.000 0.000 0.271 405 V C -1.663 174.128 176.094 -0.506 0.000 1.031 405 V CA -1.011 60.941 62.300 -0.579 0.000 1.032 405 V CB 0.555 31.700 31.823 -1.130 0.000 1.009 405 V HN 0.002 nan 8.190 nan 0.000 0.477 406 P HA 0.121 nan 4.420 nan 0.000 0.271 406 P C 0.068 177.336 177.300 -0.054 0.000 1.216 406 P CA 0.004 63.036 63.100 -0.113 0.000 0.771 406 P CB 0.373 32.047 31.700 -0.045 0.000 0.864 407 Y N 2.073 122.463 120.300 0.151 0.000 2.274 407 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 407 Y C 1.312 177.274 175.900 0.102 0.000 1.145 407 Y CA 0.970 59.179 58.100 0.181 0.000 1.203 407 Y CB -0.353 38.190 38.460 0.138 0.000 0.984 407 Y HN 0.240 nan 8.280 nan 0.000 0.533 408 L N 1.273 122.620 121.223 0.206 0.000 2.265 408 L HA 0.326 4.666 4.340 0.000 0.000 0.288 408 L C -0.611 176.296 176.870 0.062 0.000 1.058 408 L CA -0.545 54.365 54.840 0.117 0.000 0.809 408 L CB 0.902 43.010 42.059 0.082 0.000 1.179 408 L HN -0.031 nan 8.230 nan 0.000 0.429 409 E N 3.465 123.700 120.200 0.058 0.000 2.155 409 E HA 0.678 5.029 4.350 0.000 0.000 0.264 409 E C -1.393 175.231 176.600 0.041 0.000 0.886 409 E CA -0.165 56.254 56.400 0.031 0.000 0.752 409 E CB 1.278 30.998 29.700 0.034 0.000 1.133 409 E HN 0.582 nan 8.360 nan 0.000 0.414 410 S N 4.121 119.831 115.700 0.016 0.000 2.565 410 S HA 0.728 5.198 4.470 0.000 0.000 0.269 410 S C -1.707 172.901 174.600 0.013 0.000 1.153 410 S CA -0.706 57.507 58.200 0.022 0.000 0.835 410 S CB 0.621 63.821 63.200 -0.001 0.000 1.122 410 S HN 0.594 nan 8.310 nan 0.000 0.462 411 I N 1.610 122.215 120.570 0.058 0.000 2.984 411 I HA 0.727 4.897 4.170 0.000 0.000 0.303 411 I C -1.388 174.798 176.117 0.115 0.000 1.381 411 I CA -0.702 60.635 61.300 0.062 0.000 0.988 411 I CB 1.944 39.981 38.000 0.061 0.000 1.307 411 I HN 0.901 nan 8.210 nan 0.000 0.460 412 A N 5.335 128.204 122.820 0.082 0.000 2.337 412 A HA 0.801 5.122 4.320 0.000 0.000 0.329 412 A C -1.493 176.175 177.584 0.140 0.000 1.146 412 A CA -0.467 51.608 52.037 0.064 0.000 0.800 412 A CB 1.615 20.608 19.000 -0.012 0.000 1.220 412 A HN 0.377 nan 8.150 nan 0.000 0.472 413 V N 2.698 122.712 119.914 0.167 0.000 2.409 413 V HA 0.291 4.411 4.120 0.000 0.000 0.291 413 V C -1.086 175.123 176.094 0.193 0.000 1.020 413 V CA -0.486 61.942 62.300 0.213 0.000 0.848 413 V CB 1.260 33.268 31.823 0.308 0.000 0.990 413 V HN 0.788 nan 8.190 nan 0.000 0.430 414 Y N 5.185 125.532 120.300 0.079 0.000 2.335 414 Y HA 0.482 5.032 4.550 0.000 0.000 0.339 414 Y C 0.077 176.044 175.900 0.111 0.000 0.987 414 Y CA -1.301 56.844 58.100 0.075 0.000 1.140 414 Y CB 1.096 39.669 38.460 0.188 0.000 1.173 414 Y HN 0.668 nan 8.280 nan 0.000 0.486 415 N N 6.016 124.637 118.700 -0.132 0.000 2.609 415 N HA 0.066 4.806 4.740 0.000 0.000 0.234 415 N C 0.686 175.932 175.510 -0.440 0.000 1.001 415 N CA 0.028 52.928 53.050 -0.250 0.000 0.926 415 N CB 0.739 39.209 38.487 -0.027 0.000 1.130 415 N HN 1.031 nan 8.380 nan 0.000 0.510 416 E N 2.215 121.952 120.200 -0.771 0.000 2.153 416 E HA -0.190 4.161 4.350 0.000 0.000 0.194 416 E C 0.908 177.459 176.600 -0.081 0.000 0.988 416 E CA 1.144 57.278 56.400 -0.444 0.000 0.811 416 E CB 0.336 29.848 29.700 -0.314 0.000 0.746 416 E HN 0.658 nan 8.360 nan 0.000 0.466 417 E N 0.062 120.214 120.200 -0.080 0.000 2.072 417 E HA -0.138 4.213 4.350 0.000 0.000 0.191 417 E C 1.587 178.194 176.600 0.011 0.000 0.985 417 E CA 0.891 57.281 56.400 -0.017 0.000 0.801 417 E CB 0.213 29.901 29.700 -0.019 0.000 0.750 417 E HN 0.114 nan 8.360 nan 0.000 0.452 418 K N 0.231 120.639 120.400 0.014 0.000 2.426 418 K HA 0.018 4.338 4.320 0.000 0.000 0.193 418 K C -0.325 176.316 176.600 0.069 0.000 1.028 418 K CA 0.239 56.548 56.287 0.037 0.000 1.047 418 K CB 0.350 32.876 32.500 0.042 0.000 0.821 418 K HN 0.088 nan 8.250 nan 0.000 0.513 419 E N 1.452 121.725 120.200 0.123 0.000 2.252 419 E HA -0.217 4.133 4.350 0.000 0.000 0.218 419 E C -1.027 175.751 176.600 0.298 0.000 1.253 419 E CA 0.607 57.163 56.400 0.259 0.000 0.705 419 E CB -1.310 28.460 29.700 0.117 0.000 1.172 419 E HN 0.414 nan 8.360 nan 0.000 0.369 420 E N -0.391 120.002 120.200 0.321 0.000 2.288 420 E HA 0.609 4.959 4.350 0.000 0.000 0.268 420 E C -0.779 175.982 176.600 0.268 0.000 0.885 420 E CA -0.938 55.629 56.400 0.279 0.000 0.767 420 E CB 2.653 32.428 29.700 0.125 0.000 1.220 420 E HN -0.042 nan 8.360 nan 0.000 0.427 421 V N 1.736 121.704 119.914 0.090 0.000 2.638 421 V HA 0.409 4.529 4.120 0.000 0.000 0.306 421 V C -0.657 175.336 176.094 -0.168 0.000 1.052 421 V CA -0.570 61.649 62.300 -0.135 0.000 0.885 421 V CB 2.166 33.627 31.823 -0.603 0.000 0.999 421 V HN 0.701 nan 8.190 nan 0.000 0.424 422 T N 5.974 120.423 114.554 -0.175 0.000 2.812 422 T HA 0.655 5.005 4.350 0.000 0.000 0.282 422 T C -0.441 174.006 174.700 -0.422 0.000 0.990 422 T CA -0.202 61.684 62.100 -0.356 0.000 0.960 422 T CB 1.205 69.830 68.868 -0.404 0.000 0.948 422 T HN 0.398 nan 8.240 nan 0.000 0.438 423 I N 3.668 123.941 120.570 -0.495 0.000 2.330 423 I HA 0.412 4.582 4.170 0.000 0.000 0.289 423 I C -0.788 174.985 176.117 -0.573 0.000 1.001 423 I CA -0.695 60.380 61.300 -0.375 0.000 1.193 423 I CB 0.709 38.564 38.000 -0.242 0.000 1.345 423 I HN 0.501 nan 8.210 nan 0.000 0.461 424 F N 5.120 124.935 119.950 -0.225 0.000 2.408 424 F HA 0.731 5.258 4.527 0.000 0.000 0.344 424 F C 0.507 176.123 175.800 -0.307 0.000 1.112 424 F CA -0.483 57.289 58.000 -0.380 0.000 1.096 424 F CB 1.548 40.406 39.000 -0.237 0.000 1.129 424 F HN 0.450 nan 8.300 nan 0.000 0.486 425 A N 2.511 125.178 122.820 -0.255 0.000 2.488 425 A HA 0.737 5.057 4.320 0.000 0.000 0.295 425 A C -1.698 175.854 177.584 -0.054 0.000 1.045 425 A CA -0.668 51.308 52.037 -0.101 0.000 0.703 425 A CB 1.170 20.122 19.000 -0.081 0.000 1.271 425 A HN 0.483 nan 8.150 nan 0.000 0.400 426 V N 2.441 122.409 119.914 0.091 0.000 2.435 426 V HA 0.418 4.538 4.120 0.000 0.000 0.290 426 V C -0.175 176.001 176.094 0.137 0.000 1.030 426 V CA -0.773 61.629 62.300 0.170 0.000 0.881 426 V CB 1.800 33.762 31.823 0.232 0.000 0.983 426 V HN 0.866 nan 8.190 nan 0.000 0.445 427 N N 3.696 122.486 118.700 0.150 0.000 2.457 427 N HA 0.297 5.037 4.740 0.000 0.000 0.250 427 N C 0.828 176.449 175.510 0.185 0.000 0.982 427 N CA -0.328 52.817 53.050 0.159 0.000 0.941 427 N CB 0.975 39.537 38.487 0.124 0.000 1.120 427 N HN 0.496 nan 8.380 nan 0.000 0.505 428 R N 1.071 121.709 120.500 0.230 0.000 2.275 428 R HA 0.027 4.367 4.340 0.000 0.000 0.199 428 R C -0.159 176.265 176.300 0.208 0.000 0.989 428 R CA 0.064 56.291 56.100 0.212 0.000 1.016 428 R CB 0.082 30.534 30.300 0.254 0.000 0.918 428 R HN 0.559 nan 8.270 nan 0.000 0.473 429 D N 1.118 121.687 120.400 0.281 0.000 2.472 429 D HA -0.086 4.554 4.640 0.000 0.000 0.248 429 D C 0.840 177.179 176.300 0.064 0.000 1.174 429 D CA 0.499 54.584 54.000 0.142 0.000 0.883 429 D CB 0.772 41.488 40.800 -0.140 0.000 1.149 429 D HN 0.074 nan 8.370 nan 0.000 0.488 430 M N 2.539 122.158 119.600 0.032 0.000 2.619 430 M HA -0.041 4.439 4.480 0.000 0.000 0.251 430 M C 1.074 177.396 176.300 0.037 0.000 1.106 430 M CA 0.893 56.219 55.300 0.044 0.000 1.086 430 M CB 0.325 32.940 32.600 0.024 0.000 1.465 430 M HN 0.387 nan 8.290 nan 0.000 0.506 431 E N -0.862 119.340 120.200 0.004 0.000 2.441 431 E HA 0.105 4.455 4.350 0.000 0.000 0.207 431 E C -0.184 176.405 176.600 -0.017 0.000 0.803 431 E CA 0.088 56.487 56.400 -0.001 0.000 1.240 431 E CB 0.968 30.662 29.700 -0.010 0.000 1.233 431 E HN 0.278 nan 8.360 nan 0.000 0.590 432 D N 0.478 120.845 120.400 -0.056 0.000 2.340 432 D HA 0.441 5.081 4.640 0.000 0.000 0.240 432 D C -0.534 175.730 176.300 -0.059 0.000 1.001 432 D CA -0.362 53.598 54.000 -0.067 0.000 0.888 432 D CB 1.951 42.682 40.800 -0.115 0.000 1.310 432 D HN 0.090 nan 8.370 nan 0.000 0.474 433 A N 1.198 123.995 122.820 -0.039 0.000 2.406 433 A HA 0.303 4.623 4.320 0.000 0.000 0.243 433 A C -0.511 177.042 177.584 -0.052 0.000 1.082 433 A CA -0.059 51.961 52.037 -0.028 0.000 0.786 433 A CB 0.353 19.341 19.000 -0.020 0.000 1.029 433 A HN 0.379 nan 8.150 nan 0.000 0.495 434 L N 2.148 123.351 121.223 -0.032 0.000 2.325 434 L HA 0.405 4.745 4.340 0.000 0.000 0.281 434 L C -0.935 175.920 176.870 -0.025 0.000 1.004 434 L CA -0.406 54.413 54.840 -0.034 0.000 0.823 434 L CB 1.535 43.592 42.059 -0.004 0.000 1.236 434 L HN 0.509 nan 8.230 nan 0.000 0.415 435 L N 6.099 127.304 121.223 -0.031 0.000 2.302 435 L HA 0.296 4.636 4.340 0.000 0.000 0.285 435 L C -0.205 176.650 176.870 -0.025 0.000 1.090 435 L CA -0.370 54.451 54.840 -0.032 0.000 0.866 435 L CB 0.576 42.614 42.059 -0.034 0.000 1.244 435 L HN 0.501 nan 8.230 nan 0.000 0.435 436 L N 4.399 125.606 121.223 -0.026 0.000 2.305 436 L HA 0.310 4.651 4.340 0.000 0.000 0.281 436 L C 0.177 177.029 176.870 -0.030 0.000 1.085 436 L CA 0.332 55.159 54.840 -0.022 0.000 0.813 436 L CB 0.718 42.765 42.059 -0.019 0.000 1.157 436 L HN 0.522 nan 8.230 nan 0.000 0.436 437 E N 4.637 124.821 120.200 -0.026 0.000 2.165 437 E HA 0.377 4.727 4.350 0.000 0.000 0.266 437 E C -1.326 175.256 176.600 -0.030 0.000 0.889 437 E CA -0.662 55.721 56.400 -0.029 0.000 0.756 437 E CB 1.250 30.936 29.700 -0.024 0.000 1.131 437 E HN 0.565 nan 8.360 nan 0.000 0.411 438 C N 2.398 121.678 119.300 -0.034 0.000 2.281 438 C HA 0.251 4.712 4.460 0.000 0.000 0.323 438 C C 0.054 175.029 174.990 -0.026 0.000 1.270 438 C CA -1.075 57.922 59.018 -0.036 0.000 1.559 438 C CB 0.181 27.891 27.740 -0.049 0.000 2.239 438 C HN 0.685 nan 8.230 nan 0.000 0.488 439 D N 2.434 122.821 120.400 -0.023 0.000 2.344 439 D HA 0.190 4.830 4.640 0.000 0.000 0.253 439 D C 0.643 176.946 176.300 0.006 0.000 1.255 439 D CA -0.000 53.991 54.000 -0.014 0.000 0.894 439 D CB 0.804 41.590 40.800 -0.024 0.000 1.067 439 D HN 0.520 nan 8.370 nan 0.000 0.492 440 V N 1.997 121.925 119.914 0.022 0.000 2.940 440 V HA 0.327 4.447 4.120 0.000 0.000 0.366 440 V C 1.515 177.652 176.094 0.071 0.000 1.353 440 V CA -0.449 61.898 62.300 0.078 0.000 1.232 440 V CB -0.212 31.637 31.823 0.043 0.000 1.278 440 V HN 0.299 nan 8.190 nan 0.000 0.546 441 R N 1.538 122.052 120.500 0.022 0.000 2.127 441 R HA -0.121 4.219 4.340 0.000 0.000 0.238 441 R C 2.486 178.759 176.300 -0.045 0.000 1.134 441 R CA 1.773 57.872 56.100 -0.001 0.000 0.975 441 R CB -0.501 29.792 30.300 -0.011 0.000 0.865 441 R HN 0.822 nan 8.270 nan 0.000 0.447 442 S N 0.119 115.757 115.700 -0.103 0.000 2.442 442 S HA -0.103 4.367 4.470 0.000 0.000 0.236 442 S C 0.424 174.694 174.600 -0.550 0.000 1.007 442 S CA 0.714 58.725 58.200 -0.315 0.000 0.965 442 S CB -0.174 62.776 63.200 -0.415 0.000 0.773 442 S HN 0.107 nan 8.310 nan 0.000 0.504 443 F N 1.968 121.795 119.950 -0.205 0.000 2.361 443 F HA 0.549 5.076 4.527 0.000 0.000 0.364 443 F C 0.345 176.117 175.800 -0.045 0.000 1.117 443 F CA -0.958 56.865 58.000 -0.294 0.000 1.071 443 F CB 1.019 39.595 39.000 -0.707 0.000 1.188 443 F HN -0.018 nan 8.300 nan 0.000 0.464 444 E N 2.100 122.423 120.200 0.205 0.000 2.249 444 E HA 0.207 4.557 4.350 0.000 0.000 0.280 444 E C -0.210 176.572 176.600 0.303 0.000 1.016 444 E CA 0.021 56.540 56.400 0.198 0.000 0.830 444 E CB 0.600 30.361 29.700 0.102 0.000 1.081 444 E HN 0.500 nan 8.360 nan 0.000 0.395 445 D N 1.486 122.006 120.400 0.199 0.000 3.068 445 D HA -0.210 4.430 4.640 0.000 0.000 0.218 445 D C -1.168 175.180 176.300 0.080 0.000 1.145 445 D CA 0.768 54.834 54.000 0.111 0.000 0.896 445 D CB -1.078 39.753 40.800 0.051 0.000 1.105 445 D HN 0.363 nan 8.370 nan 0.000 0.423 446 Y N 0.447 120.771 120.300 0.039 0.000 2.320 446 Y HA 0.494 5.044 4.550 0.001 0.000 0.324 446 Y C 1.410 177.306 175.900 -0.007 0.000 1.190 446 Y CA -0.237 57.873 58.100 0.017 0.000 1.215 446 Y CB 1.036 39.501 38.460 0.008 0.000 1.221 446 Y HN 0.005 nan 8.280 nan 0.000 0.486 447 R N -0.482 120.058 120.500 0.067 0.000 2.836 447 R HA 0.804 5.145 4.340 0.000 0.000 0.269 447 R C -2.139 174.168 176.300 0.012 0.000 1.010 447 R CA -1.077 55.039 56.100 0.026 0.000 0.930 447 R CB 0.834 31.127 30.300 -0.012 0.000 1.218 447 R HN 0.324 nan 8.270 nan 0.000 0.473 448 V N 3.254 123.163 119.914 -0.008 0.000 2.439 448 V HA 0.101 4.221 4.120 0.000 0.000 0.271 448 V C 1.364 177.435 176.094 -0.039 0.000 1.040 448 V CA -0.104 62.180 62.300 -0.028 0.000 1.002 448 V CB 0.602 32.408 31.823 -0.029 0.000 1.000 448 V HN 0.713 nan 8.190 nan 0.000 0.477 449 I N 3.344 123.880 120.570 -0.058 0.000 2.235 449 I HA 0.053 4.223 4.170 0.000 0.000 0.241 449 I C 0.991 177.067 176.117 -0.067 0.000 1.085 449 I CA 0.950 62.212 61.300 -0.064 0.000 1.378 449 I CB 0.210 38.160 38.000 -0.083 0.000 1.076 449 I HN 0.867 nan 8.210 nan 0.000 0.415 450 E N -0.738 119.405 120.200 -0.094 0.000 2.409 450 E HA 0.237 4.588 4.350 0.000 0.000 0.280 450 E C -0.966 175.580 176.600 -0.090 0.000 1.079 450 E CA -0.820 55.532 56.400 -0.080 0.000 0.840 450 E CB 1.356 30.996 29.700 -0.099 0.000 1.309 450 E HN 0.018 nan 8.360 nan 0.000 0.447 451 H N 2.050 121.032 119.070 -0.146 0.000 2.887 451 H HA 0.401 4.958 4.556 0.000 0.000 0.300 451 H C -1.186 174.040 175.328 -0.171 0.000 1.038 451 H CA -0.587 55.355 56.048 -0.177 0.000 1.352 451 H CB 0.523 30.207 29.762 -0.130 0.000 1.473 451 H HN 0.527 nan 8.280 nan 0.000 0.503 452 I N 5.195 125.461 120.570 -0.507 0.000 2.428 452 I HA 0.202 4.372 4.170 0.000 0.000 0.289 452 I C -0.088 175.746 176.117 -0.472 0.000 1.019 452 I CA -0.735 60.329 61.300 -0.392 0.000 1.351 452 I CB 1.517 39.241 38.000 -0.460 0.000 1.412 452 I HN 0.191 nan 8.210 nan 0.000 0.513 453 V N 6.833 126.537 119.914 -0.350 0.000 2.638 453 V HA 0.374 4.495 4.120 0.000 0.000 0.306 453 V C -0.634 175.310 176.094 -0.251 0.000 1.052 453 V CA -0.657 61.459 62.300 -0.306 0.000 0.885 453 V CB 2.169 33.800 31.823 -0.321 0.000 0.999 453 V HN 0.415 nan 8.190 nan 0.000 0.424 454 L N 5.478 126.765 121.223 0.107 0.000 2.298 454 L HA 0.733 5.073 4.340 0.000 0.000 0.284 454 L C -0.191 176.869 176.870 0.317 0.000 1.013 454 L CA 0.347 55.342 54.840 0.258 0.000 0.824 454 L CB 1.045 43.443 42.059 0.564 0.000 1.221 454 L HN 0.910 nan 8.230 nan 0.000 0.418 455 E N 2.876 123.082 120.200 0.011 0.000 2.390 455 E HA 0.539 4.889 4.350 0.000 0.000 0.277 455 E C -1.590 174.671 176.600 -0.565 0.000 0.939 455 E CA -1.036 55.242 56.400 -0.204 0.000 0.769 455 E CB 2.102 31.832 29.700 0.049 0.000 1.251 455 E HN 0.659 nan 8.360 nan 0.000 0.450 456 H N 0.002 118.488 119.070 -0.972 0.000 3.086 456 H HA 0.135 4.691 4.556 0.000 0.000 0.353 456 H C -0.705 174.478 175.328 -0.242 0.000 1.134 456 H CA -0.530 55.188 56.048 -0.551 0.000 1.248 456 H CB 1.949 31.352 29.762 -0.598 0.000 1.878 456 H HN 0.596 nan 8.280 nan 0.000 0.527 457 D N 1.051 121.552 120.400 0.168 0.000 2.182 457 D HA -0.156 4.484 4.640 0.000 0.000 0.201 457 D C 0.209 176.645 176.300 0.226 0.000 0.986 457 D CA 1.300 55.408 54.000 0.180 0.000 0.847 457 D CB 0.179 41.050 40.800 0.118 0.000 0.942 457 D HN 0.275 nan 8.370 nan 0.000 0.467 458 N N -0.245 118.624 118.700 0.282 0.000 2.501 458 N HA 0.040 4.781 4.740 0.000 0.000 0.245 458 N C 0.938 176.533 175.510 0.142 0.000 0.974 458 N CA -0.321 52.811 53.050 0.137 0.000 0.941 458 N CB 1.525 40.041 38.487 0.049 0.000 1.122 458 N HN -0.105 nan 8.380 nan 0.000 0.507 459 V N 1.717 121.780 119.914 0.248 0.000 2.720 459 V HA -0.024 4.096 4.120 0.000 0.000 0.256 459 V C 1.295 177.533 176.094 0.240 0.000 1.082 459 V CA 1.223 63.729 62.300 0.343 0.000 1.101 459 V CB -0.432 31.553 31.823 0.269 0.000 0.693 459 V HN 0.395 nan 8.190 nan 0.000 0.479 460 K N 0.537 121.024 120.400 0.144 0.000 2.444 460 K HA 0.206 4.526 4.320 0.000 0.000 0.193 460 K C 0.848 177.472 176.600 0.039 0.000 1.024 460 K CA 0.033 56.383 56.287 0.105 0.000 1.077 460 K CB -0.101 32.447 32.500 0.080 0.000 0.833 460 K HN 0.647 nan 8.250 nan 0.000 0.517 461 Q N 2.067 121.851 119.800 -0.026 0.000 2.313 461 Q HA 0.031 4.372 4.340 0.000 0.000 0.266 461 Q C -0.312 175.673 176.000 -0.026 0.000 0.989 461 Q CA 0.171 55.894 55.803 -0.134 0.000 0.890 461 Q CB 0.749 29.170 28.738 -0.527 0.000 1.200 461 Q HN 0.258 nan 8.270 nan 0.000 0.396 462 T N 0.737 115.282 114.554 -0.015 0.000 2.952 462 T HA 0.567 4.918 4.350 0.000 0.000 0.286 462 T C -0.060 174.668 174.700 0.048 0.000 1.024 462 T CA -0.871 61.256 62.100 0.046 0.000 1.029 462 T CB 0.982 69.850 68.868 0.001 0.000 1.094 462 T HN 0.682 nan 8.240 nan 0.000 0.515 463 N N -0.129 118.649 118.700 0.131 0.000 2.476 463 N HA 0.675 5.415 4.740 0.000 0.000 0.276 463 N C -0.439 174.894 175.510 -0.295 0.000 1.204 463 N CA -0.814 52.271 53.050 0.057 0.000 0.974 463 N CB 1.293 39.951 38.487 0.285 0.000 1.204 463 N HN 0.938 nan 8.380 nan 0.000 0.543 464 S N -1.322 113.928 115.700 -0.749 0.000 2.672 464 S HA 0.544 5.014 4.470 0.000 0.000 0.271 464 S C 0.245 173.904 174.600 -1.568 0.000 1.171 464 S CA -0.474 56.873 58.200 -1.422 0.000 0.817 464 S CB 0.888 63.698 63.200 -0.650 0.000 1.150 464 S HN 0.519 nan 8.310 nan 0.000 0.478 465 A N 0.380 122.293 122.820 -1.512 0.000 1.969 465 A HA 0.018 4.338 4.320 0.000 0.000 0.218 465 A C 1.982 179.326 177.584 -0.400 0.000 1.169 465 A CA 1.766 53.280 52.037 -0.871 0.000 0.635 465 A CB -1.127 17.617 19.000 -0.427 0.000 0.810 465 A HN 0.736 nan 8.150 nan 0.000 0.445 466 Q N 0.174 119.762 119.800 -0.353 0.000 2.083 466 Q HA 0.049 4.389 4.340 0.000 0.000 0.198 466 Q C 0.591 176.494 176.000 -0.162 0.000 0.969 466 Q CA 1.281 56.964 55.803 -0.200 0.000 0.838 466 Q CB -0.074 28.563 28.738 -0.169 0.000 0.900 466 Q HN 0.748 nan 8.270 nan 0.000 0.436 467 S N -2.414 113.168 115.700 -0.197 0.000 2.543 467 S HA 0.585 5.055 4.470 0.000 0.000 0.274 467 S C -0.894 173.648 174.600 -0.097 0.000 1.149 467 S CA -1.012 57.121 58.200 -0.112 0.000 0.866 467 S CB 1.660 64.816 63.200 -0.074 0.000 1.111 467 S HN -0.133 nan 8.310 nan 0.000 0.457 468 S N 2.865 118.555 115.700 -0.016 0.000 2.269 468 S HA 0.417 4.888 4.470 0.000 0.000 0.194 468 S C -1.919 172.728 174.600 0.078 0.000 1.547 468 S CA -1.121 57.111 58.200 0.054 0.000 1.186 468 S CB 0.919 64.191 63.200 0.120 0.000 1.069 468 S HN 0.685 nan 8.310 nan 0.000 0.473 469 P HA -0.004 nan 4.420 nan 0.000 0.223 469 P C 0.102 177.531 177.300 0.214 0.000 1.151 469 P CA 0.653 63.843 63.100 0.149 0.000 0.787 469 P CB 0.030 31.866 31.700 0.228 0.000 0.788 470 V N 2.481 122.521 119.914 0.210 0.000 2.288 470 V HA 0.256 4.376 4.120 0.000 0.000 0.266 470 V C 0.336 176.482 176.094 0.086 0.000 1.048 470 V CA -0.587 61.842 62.300 0.215 0.000 0.842 470 V CB 0.832 32.814 31.823 0.266 0.000 1.064 470 V HN -0.048 nan 8.190 nan 0.000 0.472 471 V N 3.241 123.120 119.914 -0.059 0.000 3.049 471 V HA 0.770 4.890 4.120 0.000 0.000 0.309 471 V C -2.897 173.063 176.094 -0.224 0.000 1.148 471 V CA -2.615 59.485 62.300 -0.334 0.000 0.990 471 V CB 2.197 33.910 31.823 -0.184 0.000 1.039 471 V HN 0.500 nan 8.190 nan 0.000 0.430 472 P HA 0.341 nan 4.420 nan 0.000 0.272 472 P C -0.822 176.487 177.300 0.014 0.000 1.223 472 P CA 0.221 63.289 63.100 -0.053 0.000 0.784 472 P CB 0.163 31.939 31.700 0.127 0.000 0.923 473 H N -0.051 119.035 119.070 0.026 0.000 2.864 473 H HA 0.557 5.113 4.556 0.000 0.000 0.354 473 H C -0.432 174.908 175.328 0.019 0.000 1.208 473 H CA -1.024 55.034 56.048 0.017 0.000 1.191 473 H CB 1.630 31.392 29.762 -0.000 0.000 1.889 473 H HN 0.258 nan 8.280 nan 0.000 0.574 474 R N 0.207 120.863 120.500 0.260 0.000 2.662 474 R HA 0.180 4.521 4.340 0.000 0.000 0.396 474 R C -0.246 176.161 176.300 0.179 0.000 1.096 474 R CA -0.048 56.139 56.100 0.144 0.000 1.081 474 R CB 0.027 30.369 30.300 0.070 0.000 1.382 474 R HN 0.638 nan 8.270 nan 0.000 0.580 475 N N 0.365 119.265 118.700 0.333 0.000 2.295 475 N HA 0.045 4.785 4.740 0.000 0.000 0.221 475 N C 0.536 176.147 175.510 0.169 0.000 1.129 475 N CA -0.341 52.807 53.050 0.163 0.000 0.836 475 N CB 0.893 39.366 38.487 -0.024 0.000 1.040 475 N HN 0.171 nan 8.380 nan 0.000 0.494 476 G N 1.125 110.078 108.800 0.254 0.000 2.554 476 G HA2 -0.055 3.905 3.960 0.000 0.000 0.238 476 G HA3 -0.055 3.905 3.960 0.000 0.000 0.238 476 G C 0.446 175.253 174.900 -0.155 0.000 1.259 476 G CA -0.239 44.911 45.100 0.083 0.000 0.843 476 G HN 0.312 nan 8.290 nan 0.000 0.582 477 D N -0.206 119.995 120.400 -0.333 0.000 2.368 477 D HA 0.278 4.918 4.640 0.000 0.000 0.218 477 D C 1.253 177.428 176.300 -0.209 0.000 1.112 477 D CA 0.026 53.905 54.000 -0.201 0.000 0.834 477 D CB -0.098 40.613 40.800 -0.148 0.000 0.953 477 D HN 0.502 nan 8.370 nan 0.000 0.505 478 A N 1.000 123.643 122.820 -0.296 0.000 2.565 478 A HA 0.335 4.656 4.320 0.000 0.000 0.237 478 A C 0.343 177.875 177.584 -0.087 0.000 1.053 478 A CA 0.185 52.121 52.037 -0.168 0.000 0.755 478 A CB -0.070 18.893 19.000 -0.061 0.000 0.980 478 A HN 0.508 nan 8.150 nan 0.000 0.506 479 Q N 1.008 120.766 119.800 -0.070 0.000 2.379 479 Q HA 0.718 5.058 4.340 0.000 0.000 0.278 479 Q C -1.503 174.476 176.000 -0.035 0.000 1.068 479 Q CA -1.036 54.739 55.803 -0.046 0.000 0.816 479 Q CB 1.747 30.458 28.738 -0.045 0.000 1.387 479 Q HN 0.508 nan 8.270 nan 0.000 0.413 480 L N 1.481 122.692 121.223 -0.021 0.000 2.305 480 L HA 0.743 5.083 4.340 0.000 0.000 0.284 480 L C -1.336 175.532 176.870 -0.003 0.000 1.013 480 L CA 0.083 54.918 54.840 -0.009 0.000 0.819 480 L CB 1.645 43.707 42.059 0.005 0.000 1.227 480 L HN 0.806 nan 8.230 nan 0.000 0.417 481 S N 3.734 119.432 115.700 -0.004 0.000 2.572 481 S HA 0.396 4.867 4.470 0.000 0.000 0.274 481 S C -1.201 173.400 174.600 0.001 0.000 1.150 481 S CA -0.500 57.699 58.200 -0.002 0.000 0.944 481 S CB 0.839 64.033 63.200 -0.009 0.000 1.071 481 S HN 0.933 nan 8.310 nan 0.000 0.479 482 D N 4.175 124.578 120.400 0.005 0.000 2.859 482 D HA -0.255 4.385 4.640 0.000 0.000 0.215 482 D C 0.143 176.448 176.300 0.009 0.000 1.253 482 D CA 1.305 55.310 54.000 0.007 0.000 0.673 482 D CB -1.266 39.535 40.800 0.002 0.000 0.941 482 D HN 0.916 nan 8.370 nan 0.000 0.394 483 R N -2.295 118.216 120.500 0.018 0.000 3.875 483 R HA -0.233 4.107 4.340 0.000 0.000 0.321 483 R C 0.282 176.589 176.300 0.011 0.000 1.196 483 R CA 1.565 57.679 56.100 0.022 0.000 0.868 483 R CB -1.635 28.677 30.300 0.019 0.000 1.333 483 R HN 0.664 nan 8.270 nan 0.000 0.522 484 K N 1.132 121.534 120.400 0.002 0.000 2.426 484 K HA 0.409 4.729 4.320 0.000 0.000 0.254 484 K C -0.594 175.997 176.600 -0.016 0.000 0.936 484 K CA -0.618 55.664 56.287 -0.009 0.000 0.801 484 K CB 1.845 34.337 32.500 -0.013 0.000 1.139 484 K HN -0.063 nan 8.250 nan 0.000 0.424 485 V N 3.294 123.192 119.914 -0.026 0.000 2.406 485 V HA 0.199 4.319 4.120 0.000 0.000 0.272 485 V C -0.351 175.718 176.094 -0.040 0.000 1.043 485 V CA -0.337 61.941 62.300 -0.036 0.000 0.915 485 V CB 1.259 33.051 31.823 -0.050 0.000 0.988 485 V HN 0.742 nan 8.190 nan 0.000 0.466 486 S N 4.107 119.780 115.700 -0.045 0.000 2.449 486 S HA 0.841 5.312 4.470 0.000 0.000 0.310 486 S C -0.030 174.525 174.600 -0.075 0.000 1.096 486 S CA -0.437 57.732 58.200 -0.052 0.000 1.095 486 S CB 1.595 64.767 63.200 -0.046 0.000 1.007 486 S HN 1.027 nan 8.310 nan 0.000 0.474 487 A N 2.517 125.287 122.820 -0.083 0.000 2.475 487 A HA 0.762 5.083 4.320 0.000 0.000 0.301 487 A C -0.381 177.131 177.584 -0.120 0.000 1.059 487 A CA -0.781 51.172 52.037 -0.140 0.000 0.710 487 A CB 1.217 20.134 19.000 -0.137 0.000 1.288 487 A HN 0.546 nan 8.150 nan 0.000 0.408 488 T N 2.856 117.315 114.554 -0.159 0.000 2.728 488 T HA 0.472 4.822 4.350 0.000 0.000 0.296 488 T C -0.240 174.409 174.700 -0.084 0.000 0.940 488 T CA 0.076 62.115 62.100 -0.102 0.000 1.013 488 T CB -0.133 68.681 68.868 -0.091 0.000 0.912 488 T HN 0.406 nan 8.240 nan 0.000 0.484 489 L N 6.490 127.702 121.223 -0.018 0.000 2.259 489 L HA 0.352 4.692 4.340 0.000 0.000 0.288 489 L C -2.192 174.708 176.870 0.049 0.000 1.051 489 L CA -2.317 52.547 54.840 0.041 0.000 0.824 489 L CB 0.662 42.752 42.059 0.053 0.000 1.206 489 L HN 0.279 nan 8.230 nan 0.000 0.429 490 P HA -0.016 nan 4.420 nan 0.000 0.270 490 P C -0.772 176.585 177.300 0.095 0.000 1.227 490 P CA -0.488 62.658 63.100 0.076 0.000 0.788 490 P CB 0.372 32.135 31.700 0.105 0.000 0.926 491 K N 2.023 122.472 120.400 0.083 0.000 2.485 491 K HA 0.052 4.372 4.320 0.000 0.000 0.277 491 K C -0.197 176.509 176.600 0.176 0.000 0.990 491 K CA -0.262 56.084 56.287 0.099 0.000 0.994 491 K CB -0.505 32.040 32.500 0.074 0.000 0.906 491 K HN 0.352 nan 8.250 nan 0.000 0.488 492 L N 1.183 122.522 121.223 0.194 0.000 3.823 492 L HA -0.273 4.067 4.340 0.000 0.000 0.525 492 L C -0.601 176.512 176.870 0.405 0.000 1.247 492 L CA 0.791 55.793 54.840 0.271 0.000 0.776 492 L CB -2.009 40.245 42.059 0.326 0.000 1.443 492 L HN 0.969 nan 8.230 nan 0.000 0.831 493 S N -0.288 115.605 115.700 0.321 0.000 2.536 493 S HA 0.607 5.077 4.470 0.000 0.000 0.287 493 S C -0.816 173.996 174.600 0.352 0.000 1.101 493 S CA -0.867 57.558 58.200 0.375 0.000 0.950 493 S CB 2.486 65.834 63.200 0.248 0.000 1.056 493 S HN 0.412 nan 8.310 nan 0.000 0.481 494 W N 3.442 124.868 121.300 0.210 0.000 2.390 494 W HA 0.543 5.203 4.660 0.000 0.000 0.312 494 W C -1.766 174.797 176.519 0.074 0.000 1.123 494 W CA -0.471 56.965 57.345 0.151 0.000 1.202 494 W CB 0.923 30.505 29.460 0.203 0.000 1.251 494 W HN 0.837 nan 8.180 nan 0.000 0.511 495 N N 3.567 121.920 118.700 -0.579 0.000 2.249 495 N HA 0.452 5.192 4.740 0.000 0.000 0.296 495 N C -1.545 173.382 175.510 -0.972 0.000 1.051 495 N CA -0.650 51.995 53.050 -0.675 0.000 0.815 495 N CB 2.521 40.810 38.487 -0.331 0.000 1.487 495 N HN 0.084 nan 8.380 nan 0.000 0.475 496 V N 2.522 121.858 119.914 -0.963 0.000 2.380 496 V HA 0.416 4.537 4.120 0.000 0.000 0.286 496 V C -0.512 175.099 176.094 -0.806 0.000 1.015 496 V CA -0.578 61.186 62.300 -0.894 0.000 0.834 496 V CB 0.622 31.981 31.823 -0.774 0.000 1.009 496 V HN 0.612 nan 8.190 nan 0.000 0.428 497 I N 5.287 125.467 120.570 -0.650 0.000 2.297 497 I HA 0.484 4.655 4.170 0.000 0.000 0.291 497 I C 0.318 176.199 176.117 -0.392 0.000 1.033 497 I CA -0.380 60.678 61.300 -0.402 0.000 1.253 497 I CB 0.797 38.690 38.000 -0.179 0.000 1.396 497 I HN 0.467 nan 8.210 nan 0.000 0.476 498 R N 7.218 127.506 120.500 -0.353 0.000 2.294 498 R HA 0.704 5.044 4.340 0.000 0.000 0.319 498 R C -1.004 175.193 176.300 -0.172 0.000 0.984 498 R CA -0.694 55.218 56.100 -0.313 0.000 0.861 498 R CB 1.562 31.626 30.300 -0.394 0.000 1.104 498 R HN 0.535 nan 8.270 nan 0.000 0.451 499 L N 1.368 122.524 121.223 -0.110 0.000 2.342 499 L HA 0.806 5.146 4.340 0.000 0.000 0.271 499 L C 0.521 177.445 176.870 0.090 0.000 1.008 499 L CA -0.872 53.970 54.840 0.004 0.000 0.818 499 L CB 2.117 44.191 42.059 0.025 0.000 1.296 499 L HN 0.775 nan 8.230 nan 0.000 0.427 500 G N 0.266 109.095 108.800 0.048 0.000 2.721 500 G HA2 0.625 4.585 3.960 0.000 0.000 0.296 500 G HA3 0.625 4.585 3.960 0.000 0.000 0.296 500 G C -1.548 173.092 174.900 -0.433 0.000 1.383 500 G CA -0.572 44.453 45.100 -0.125 0.000 0.788 500 G HN 0.537 nan 8.290 nan 0.000 0.500 501 K N 0.000 120.106 120.400 -0.489 0.000 2.780 501 K HA 0.000 4.320 4.320 0.000 0.000 0.191 501 K CA 0.000 55.985 56.287 -0.503 0.000 0.838 501 K CB 0.000 32.331 32.500 -0.282 0.000 1.064 501 K HN 0.000 nan 8.250 nan 0.000 0.543