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 3lv4_1_B DATA FIRST_RESID 32 DATA SEQUENCE KPVFSEVTVH DPSIIKANGT YYVFGSHLAS AKSTDLXNWT QISSSVHDGN DATA SEQUENCE PLIPNVYEEL KETFEWAESD TLWAPDVTQL EDGKFYXYYN ACRGDSPRSA DATA SEQUENCE LGLAVADDIE GPYKNKGIFL KSGXDGISND GTPYDATKHP NVVDPHTFFD DATA SEQUENCE QNGKLWXVYG SYSGGIFILE XDKKTGFPLP GQGYGKKLIG GNHSRIEGAY DATA SEQUENCE ILYHPETQYY YLYXSFGGLA ADGGYNIRVA RSKNPDGPYY DAEGHAXIDV DATA SEQUENCE RGKEGTLFDD RSIEPYGVKL XGNFSFNNKN GYVSPGHNSA FYDEKSGKSY DATA SEQUENCE LIFHTRFPGR GEEHEVRVHQ LLXNKQGWPV VAPHRYAGEK LEKVKKSDVI DATA SEQUENCE GDYELVRHGK DISADIKESK EIRLNQNGKI TGAVAGTWKN TGHNKIELKI DATA SEQUENCE DGKTYDGVFL RQWDAASERK VXTFSALSRE GDAVWGSSL 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.271 176.600 -0.548 0.000 0.988 32 K CA 0.000 56.038 56.287 -0.416 0.000 0.838 32 K CB 0.000 32.293 32.500 -0.345 0.000 1.064 33 P HA 0.378 nan 4.420 nan 0.000 0.262 33 P C -0.723 176.147 177.300 -0.716 0.000 1.182 33 P CA 0.043 62.612 63.100 -0.885 0.000 0.761 33 P CB 1.238 32.194 31.700 -1.240 0.000 0.795 34 V N 4.470 123.972 119.914 -0.686 0.000 2.555 34 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 34 V C -0.335 175.383 176.094 -0.626 0.000 1.038 34 V CA -0.383 61.633 62.300 -0.474 0.000 0.887 34 V CB 1.069 32.738 31.823 -0.257 0.000 0.991 34 V HN 0.344 nan 8.190 nan 0.000 0.434 35 F N 1.459 121.406 119.950 -0.004 0.000 2.546 35 F HA 0.691 5.218 4.527 -0.000 0.000 0.320 35 F C 0.446 176.277 175.800 0.053 0.000 1.076 35 F CA -0.536 57.490 58.000 0.044 0.000 0.928 35 F CB 2.318 41.371 39.000 0.088 0.000 1.189 35 F HN 0.316 nan 8.300 nan 0.000 0.465 36 S N 1.756 117.619 115.700 0.271 0.000 2.561 36 S HA 0.437 4.907 4.470 -0.000 0.000 0.303 36 S C -0.942 173.805 174.600 0.244 0.000 1.110 36 S CA -0.996 57.321 58.200 0.196 0.000 1.034 36 S CB 1.487 64.761 63.200 0.124 0.000 1.010 36 S HN 0.375 nan 8.310 nan 0.000 0.482 37 E N 1.883 122.182 120.200 0.165 0.000 2.283 37 E HA 0.585 4.935 4.350 -0.000 0.000 0.271 37 E C -0.039 176.613 176.600 0.086 0.000 1.031 37 E CA -0.683 55.791 56.400 0.123 0.000 0.868 37 E CB 1.556 31.293 29.700 0.062 0.000 1.094 37 E HN 0.480 nan 8.360 nan 0.000 0.401 38 V N -1.539 118.390 119.914 0.025 0.000 3.078 38 V HA 0.662 4.782 4.120 -0.000 0.000 0.311 38 V C -0.287 175.773 176.094 -0.057 0.000 1.138 38 V CA -0.870 61.422 62.300 -0.012 0.000 1.007 38 V CB 2.083 33.898 31.823 -0.014 0.000 1.045 38 V HN 0.527 nan 8.190 nan 0.000 0.432 39 T N 2.302 116.827 114.554 -0.047 0.000 2.821 39 T HA 0.684 5.034 4.350 -0.000 0.000 0.307 39 T C -0.690 174.031 174.700 0.036 0.000 1.034 39 T CA -0.262 61.801 62.100 -0.062 0.000 0.953 39 T CB 0.892 69.655 68.868 -0.175 0.000 0.968 39 T HN 0.799 nan 8.240 nan 0.000 0.462 40 V N 3.842 123.815 119.914 0.098 0.000 2.498 40 V HA 0.234 4.354 4.120 -0.000 0.000 0.283 40 V C -0.493 175.689 176.094 0.146 0.000 1.015 40 V CA -0.971 61.394 62.300 0.108 0.000 0.867 40 V CB 1.124 32.930 31.823 -0.029 0.000 1.025 40 V HN 0.873 nan 8.190 nan 0.000 0.441 41 H N 4.583 123.687 119.070 0.058 0.000 2.764 41 H HA 0.272 4.827 4.556 -0.000 0.000 0.341 41 H C 0.339 175.598 175.328 -0.115 0.000 1.072 41 H CA 1.184 57.077 56.048 -0.259 0.000 1.444 41 H CB 0.576 30.068 29.762 -0.450 0.000 1.458 41 H HN 0.800 nan 8.280 nan 0.000 0.572 42 D N 3.048 123.414 120.400 -0.057 0.000 2.705 42 D HA -0.139 4.501 4.640 -0.000 0.000 0.240 42 D C -2.433 173.836 176.300 -0.051 0.000 1.137 42 D CA 0.201 54.048 54.000 -0.256 0.000 0.677 42 D CB -1.039 39.291 40.800 -0.783 0.000 1.049 42 D HN 0.471 nan 8.370 nan 0.000 0.427 43 P HA 0.088 nan 4.420 nan 0.000 0.271 43 P C -0.274 177.093 177.300 0.113 0.000 1.220 43 P CA 0.094 63.221 63.100 0.045 0.000 0.768 43 P CB 1.357 33.019 31.700 -0.064 0.000 0.848 44 S N 3.781 119.604 115.700 0.205 0.000 2.498 44 S HA 0.392 4.862 4.470 -0.000 0.000 0.324 44 S C -0.065 174.736 174.600 0.335 0.000 1.071 44 S CA -0.786 57.582 58.200 0.281 0.000 1.113 44 S CB -0.287 63.152 63.200 0.399 0.000 0.976 44 S HN 0.383 nan 8.310 nan 0.000 0.462 45 I N 6.079 126.806 120.570 0.261 0.000 2.575 45 I HA 0.544 4.714 4.170 -0.000 0.000 0.285 45 I C -0.390 175.966 176.117 0.399 0.000 1.085 45 I CA 0.049 61.536 61.300 0.312 0.000 1.403 45 I CB 0.477 38.625 38.000 0.247 0.000 1.409 45 I HN 0.707 nan 8.210 nan 0.000 0.557 46 I N 6.434 127.260 120.570 0.426 0.000 2.722 46 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 46 I C -1.539 174.786 176.117 0.347 0.000 1.267 46 I CA -0.970 60.575 61.300 0.409 0.000 1.036 46 I CB 1.527 39.822 38.000 0.492 0.000 1.281 46 I HN 0.523 nan 8.210 nan 0.000 0.423 47 K N 6.143 126.667 120.400 0.207 0.000 2.211 47 K HA 0.846 5.166 4.320 -0.000 0.000 0.275 47 K C -1.341 175.351 176.600 0.154 0.000 1.024 47 K CA -0.152 56.157 56.287 0.038 0.000 0.887 47 K CB 1.608 34.004 32.500 -0.173 0.000 1.084 47 K HN 0.645 nan 8.250 nan 0.000 0.463 48 A N 4.315 127.238 122.820 0.171 0.000 2.465 48 A HA 0.457 4.777 4.320 -0.000 0.000 0.292 48 A C -1.040 176.642 177.584 0.163 0.000 1.041 48 A CA -0.774 51.391 52.037 0.213 0.000 0.718 48 A CB 0.657 19.779 19.000 0.205 0.000 1.266 48 A HN 0.849 nan 8.150 nan 0.000 0.403 49 N N 1.171 119.942 118.700 0.119 0.000 2.758 49 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 49 N C 1.020 176.540 175.510 0.017 0.000 1.076 49 N CA 2.453 55.551 53.050 0.080 0.000 0.696 49 N CB -1.315 37.237 38.487 0.108 0.000 0.979 49 N HN 2.376 nan 8.380 nan 0.000 0.550 50 G N -2.221 106.552 108.800 -0.045 0.000 2.189 50 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 50 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 50 G C 0.183 174.958 174.900 -0.210 0.000 0.975 50 G CA 1.089 46.120 45.100 -0.116 0.000 0.644 50 G HN 0.592 nan 8.290 nan 0.000 0.537 51 T N 0.142 114.587 114.554 -0.182 0.000 2.856 51 T HA 0.588 4.938 4.350 -0.000 0.000 0.283 51 T C -0.656 173.868 174.700 -0.294 0.000 1.008 51 T CA -0.403 61.551 62.100 -0.243 0.000 0.997 51 T CB 1.395 70.159 68.868 -0.174 0.000 0.992 51 T HN 0.188 nan 8.240 nan 0.000 0.454 52 Y N 1.568 121.738 120.300 -0.218 0.000 2.304 52 Y HA 0.480 5.030 4.550 -0.000 0.000 0.328 52 Y C -0.261 175.552 175.900 -0.146 0.000 1.123 52 Y CA -0.513 57.513 58.100 -0.125 0.000 1.218 52 Y CB 0.615 38.952 38.460 -0.204 0.000 1.207 52 Y HN 0.554 nan 8.280 nan 0.000 0.495 53 Y N 1.191 121.656 120.300 0.275 0.000 2.468 53 Y HA 0.599 5.149 4.550 -0.000 0.000 0.342 53 Y C -0.422 175.611 175.900 0.222 0.000 1.021 53 Y CA -1.398 56.820 58.100 0.196 0.000 1.079 53 Y CB 1.834 40.327 38.460 0.056 0.000 1.226 53 Y HN 0.364 nan 8.280 nan 0.000 0.460 54 V N 0.036 120.059 119.914 0.183 0.000 2.555 54 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 54 V C -1.195 174.804 176.094 -0.159 0.000 1.038 54 V CA -1.133 61.204 62.300 0.061 0.000 0.887 54 V CB 1.377 33.134 31.823 -0.111 0.000 0.991 54 V HN 0.535 nan 8.190 nan 0.000 0.434 55 F N 2.781 122.833 119.950 0.170 0.000 2.482 55 F HA 0.919 5.446 4.527 -0.000 0.000 0.331 55 F C 0.889 176.752 175.800 0.105 0.000 1.115 55 F CA 0.101 58.181 58.000 0.133 0.000 0.955 55 F CB 2.290 41.364 39.000 0.124 0.000 1.136 55 F HN 0.955 nan 8.300 nan 0.000 0.452 56 G N 0.683 109.618 108.800 0.226 0.000 3.105 56 G HA2 0.500 4.460 3.960 -0.000 0.000 0.277 56 G HA3 0.500 4.460 3.960 -0.000 0.000 0.277 56 G C -0.997 173.967 174.900 0.107 0.000 1.375 56 G CA -0.840 44.341 45.100 0.134 0.000 0.962 56 G HN 0.511 nan 8.290 nan 0.000 0.541 57 S N -1.000 114.701 115.700 0.002 0.000 2.580 57 S HA 0.257 4.727 4.470 -0.000 0.000 0.266 57 S C 0.244 174.792 174.600 -0.087 0.000 1.354 57 S CA 0.590 58.694 58.200 -0.160 0.000 1.008 57 S CB -0.004 62.898 63.200 -0.496 0.000 0.898 57 S HN 0.773 nan 8.310 nan 0.000 0.555 58 H N -0.887 118.283 119.070 0.168 0.000 2.899 58 H HA -0.140 4.415 4.556 -0.000 0.000 0.282 58 H C 0.252 175.665 175.328 0.141 0.000 1.198 58 H CA 0.329 56.470 56.048 0.155 0.000 1.140 58 H CB -1.703 28.125 29.762 0.111 0.000 1.317 58 H HN 0.405 nan 8.280 nan 0.000 0.375 59 L N -2.398 118.944 121.223 0.198 0.000 3.839 59 L HA -0.251 4.089 4.340 -0.000 0.000 0.416 59 L C 0.759 177.735 176.870 0.176 0.000 1.195 59 L CA 1.179 56.117 54.840 0.164 0.000 0.946 59 L CB -1.347 40.778 42.059 0.109 0.000 1.891 59 L HN 0.603 nan 8.230 nan 0.000 0.963 60 A N -0.179 122.752 122.820 0.185 0.000 2.302 60 A HA 0.860 5.179 4.320 -0.000 0.000 0.285 60 A C 0.570 178.216 177.584 0.103 0.000 1.105 60 A CA 0.466 52.593 52.037 0.150 0.000 0.816 60 A CB 0.896 19.992 19.000 0.161 0.000 1.067 60 A HN 1.289 nan 8.150 nan 0.000 0.489 61 S N -0.558 115.164 115.700 0.037 0.000 2.565 61 S HA 0.868 5.337 4.470 -0.000 0.000 0.269 61 S C -0.708 173.866 174.600 -0.044 0.000 1.153 61 S CA -0.090 58.051 58.200 -0.098 0.000 0.835 61 S CB 1.249 64.296 63.200 -0.254 0.000 1.122 61 S HN 2.455 nan 8.310 nan 0.000 0.462 62 A N 1.016 123.804 122.820 -0.053 0.000 2.610 62 A HA 0.915 5.235 4.320 -0.000 0.000 0.291 62 A C -1.448 176.233 177.584 0.161 0.000 1.086 62 A CA -0.974 51.110 52.037 0.079 0.000 0.677 62 A CB 1.557 20.614 19.000 0.094 0.000 1.278 62 A HN 1.274 nan 8.150 nan 0.000 0.414 63 K N -0.520 119.970 120.400 0.150 0.000 2.482 63 K HA 0.888 5.208 4.320 -0.000 0.000 0.257 63 K C -0.888 175.567 176.600 -0.242 0.000 0.969 63 K CA -0.550 55.633 56.287 -0.174 0.000 0.842 63 K CB 2.141 34.222 32.500 -0.698 0.000 1.359 63 K HN 1.036 nan 8.250 nan 0.000 0.441 64 S N -0.307 115.033 115.700 -0.600 0.000 2.542 64 S HA 0.234 4.704 4.470 -0.000 0.000 0.276 64 S C -0.062 174.274 174.600 -0.441 0.000 1.148 64 S CA -0.202 57.534 58.200 -0.773 0.000 0.886 64 S CB 1.496 63.556 63.200 -1.899 0.000 1.109 64 S HN 0.797 nan 8.310 nan 0.000 0.458 65 T N -0.344 114.033 114.554 -0.294 0.000 3.044 65 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 65 T C 0.598 175.277 174.700 -0.036 0.000 1.081 65 T CA 0.988 63.012 62.100 -0.126 0.000 1.040 65 T CB -0.272 68.526 68.868 -0.117 0.000 0.962 65 T HN 0.649 nan 8.240 nan 0.000 0.506 66 D N 0.652 120.952 120.400 -0.168 0.000 2.500 66 D HA 0.293 4.933 4.640 -0.000 0.000 0.217 66 D C 0.618 176.829 176.300 -0.149 0.000 1.159 66 D CA -0.479 53.455 54.000 -0.110 0.000 0.828 66 D CB -0.263 40.462 40.800 -0.124 0.000 1.039 66 D HN 0.457 nan 8.370 nan 0.000 0.512 70 W N 0.957 122.267 121.300 0.018 0.000 2.512 70 W HA 0.489 5.149 4.660 -0.000 0.000 0.335 70 W C 0.417 176.925 176.519 -0.018 0.000 1.088 70 W CA -0.207 57.132 57.345 -0.010 0.000 1.236 70 W CB 1.507 30.966 29.460 -0.002 0.000 1.307 70 W HN 0.097 nan 8.180 nan 0.000 0.567 71 T N 2.460 117.132 114.554 0.197 0.000 2.792 71 T HA 0.202 4.552 4.350 -0.000 0.000 0.280 71 T C -0.592 174.177 174.700 0.116 0.000 0.990 71 T CA -0.677 61.488 62.100 0.107 0.000 0.960 71 T CB 1.209 70.096 68.868 0.032 0.000 0.939 71 T HN 0.238 nan 8.240 nan 0.000 0.439 72 Q N 2.634 122.489 119.800 0.091 0.000 2.313 72 Q HA 0.334 4.674 4.340 -0.000 0.000 0.266 72 Q C 0.346 176.386 176.000 0.067 0.000 0.989 72 Q CA 0.337 56.183 55.803 0.072 0.000 0.890 72 Q CB 0.370 29.141 28.738 0.054 0.000 1.200 72 Q HN 0.708 nan 8.270 nan 0.000 0.396 73 I N 0.820 121.432 120.570 0.069 0.000 2.947 73 I HA 0.111 4.281 4.170 -0.000 0.000 0.263 73 I C 0.288 176.461 176.117 0.093 0.000 1.130 73 I CA 0.230 61.579 61.300 0.082 0.000 1.448 73 I CB 0.362 38.419 38.000 0.095 0.000 1.222 73 I HN 0.666 nan 8.210 nan 0.000 0.453 74 S N -1.670 114.086 115.700 0.093 0.000 2.579 74 S HA 0.526 4.996 4.470 -0.000 0.000 0.272 74 S C -0.238 174.432 174.600 0.116 0.000 1.141 74 S CA -0.547 57.727 58.200 0.123 0.000 0.843 74 S CB 2.318 65.598 63.200 0.133 0.000 1.122 74 S HN -0.029 nan 8.310 nan 0.000 0.468 75 S N 0.451 116.235 115.700 0.139 0.000 2.648 75 S HA 0.461 4.931 4.470 -0.000 0.000 0.270 75 S C 0.121 174.808 174.600 0.144 0.000 1.080 75 S CA 0.343 58.612 58.200 0.116 0.000 1.159 75 S CB 0.415 63.653 63.200 0.063 0.000 1.091 75 S HN 1.284 nan 8.310 nan 0.000 0.605 76 S N 0.097 115.916 115.700 0.197 0.000 2.615 76 S HA 0.639 5.109 4.470 -0.000 0.000 0.269 76 S C -1.059 173.702 174.600 0.268 0.000 1.161 76 S CA -0.742 57.585 58.200 0.211 0.000 0.817 76 S CB 1.201 64.475 63.200 0.122 0.000 1.131 76 S HN -0.059 nan 8.310 nan 0.000 0.467 77 V N 3.322 123.361 119.914 0.208 0.000 2.415 77 V HA 0.530 4.650 4.120 -0.000 0.000 0.267 77 V C 0.027 176.186 176.094 0.108 0.000 1.042 77 V CA 0.402 62.748 62.300 0.077 0.000 1.000 77 V CB -1.076 30.768 31.823 0.035 0.000 1.015 77 V HN 1.134 nan 8.190 nan 0.000 0.478 78 H N 0.878 119.895 119.070 -0.088 0.000 3.014 78 H HA 0.431 4.987 4.556 -0.000 0.000 0.337 78 H C -0.092 175.218 175.328 -0.030 0.000 1.320 78 H CA -0.948 55.102 56.048 0.004 0.000 1.128 78 H CB 1.008 30.809 29.762 0.066 0.000 1.862 78 H HN 0.216 nan 8.280 nan 0.000 0.536 79 D N 1.504 121.935 120.400 0.052 0.000 2.310 79 D HA -0.022 4.618 4.640 -0.000 0.000 0.212 79 D C 1.838 178.087 176.300 -0.084 0.000 0.965 79 D CA 1.502 55.495 54.000 -0.011 0.000 0.879 79 D CB -0.241 40.625 40.800 0.110 0.000 0.921 79 D HN 0.798 nan 8.370 nan 0.000 0.510 80 G N 0.152 108.892 108.800 -0.100 0.000 3.042 80 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.212 80 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.212 80 G C 0.748 175.484 174.900 -0.273 0.000 1.166 80 G CA -0.345 44.728 45.100 -0.045 0.000 0.767 80 G HN 0.063 nan 8.290 nan 0.000 0.546 81 N N 1.349 119.585 118.700 -0.774 0.000 2.440 81 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 81 N C -1.403 174.031 175.510 -0.127 0.000 1.239 81 N CA -1.306 51.476 53.050 -0.447 0.000 0.909 81 N CB 1.955 40.182 38.487 -0.433 0.000 1.066 81 N HN -0.089 nan 8.380 nan 0.000 0.474 82 P HA -0.093 nan 4.420 nan 0.000 0.218 82 P C 1.504 178.850 177.300 0.077 0.000 1.148 82 P CA 1.031 64.156 63.100 0.042 0.000 0.822 82 P CB 0.297 32.043 31.700 0.077 0.000 0.784 83 L N -1.476 119.811 121.223 0.106 0.000 2.056 83 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 83 L C 1.176 178.151 176.870 0.175 0.000 1.078 83 L CA 1.191 56.152 54.840 0.202 0.000 0.749 83 L CB -0.428 41.733 42.059 0.169 0.000 0.901 83 L HN -0.081 nan 8.230 nan 0.000 0.433 84 I N -0.291 120.306 120.570 0.045 0.000 2.649 84 I HA 0.262 4.431 4.170 -0.000 0.000 0.275 84 I C -2.521 173.570 176.117 -0.043 0.000 1.153 84 I CA -1.808 59.496 61.300 0.007 0.000 1.069 84 I CB 1.403 39.374 38.000 -0.047 0.000 1.227 84 I HN -0.246 nan 8.210 nan 0.000 0.505 85 P HA 0.024 nan 4.420 nan 0.000 0.265 85 P C -0.041 177.242 177.300 -0.027 0.000 1.187 85 P CA 0.359 63.440 63.100 -0.033 0.000 0.766 85 P CB 0.257 31.952 31.700 -0.007 0.000 0.820 86 N N -0.001 118.684 118.700 -0.025 0.000 2.721 86 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 86 N C 1.042 176.556 175.510 0.006 0.000 1.072 86 N CA 0.600 53.657 53.050 0.012 0.000 0.710 86 N CB -1.689 36.815 38.487 0.029 0.000 0.993 86 N HN 0.278 nan 8.380 nan 0.000 0.547 87 V N -0.278 119.594 119.914 -0.069 0.000 2.370 87 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 87 V C 1.780 177.906 176.094 0.053 0.000 1.068 87 V CA 1.973 64.224 62.300 -0.081 0.000 1.061 87 V CB -0.382 31.321 31.823 -0.201 0.000 0.656 87 V HN 0.456 nan 8.190 nan 0.000 0.455 88 Y N 0.509 120.865 120.300 0.094 0.000 2.421 88 Y HA -0.095 4.455 4.550 -0.000 0.000 0.292 88 Y C 2.546 178.530 175.900 0.140 0.000 1.136 88 Y CA 1.773 59.914 58.100 0.067 0.000 1.255 88 Y CB -0.224 38.166 38.460 -0.116 0.000 0.991 88 Y HN 0.497 nan 8.280 nan 0.000 0.552 89 E N 0.031 120.363 120.200 0.220 0.000 2.127 89 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 89 E C 1.985 178.653 176.600 0.113 0.000 0.964 89 E CA 0.673 57.162 56.400 0.149 0.000 0.832 89 E CB 0.070 29.829 29.700 0.098 0.000 0.790 89 E HN 0.281 nan 8.360 nan 0.000 0.465 90 E N 0.686 120.932 120.200 0.077 0.000 2.085 90 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 90 E C 1.178 177.770 176.600 -0.012 0.000 0.994 90 E CA 1.300 57.712 56.400 0.021 0.000 0.801 90 E CB 0.019 29.709 29.700 -0.017 0.000 0.743 90 E HN 0.337 nan 8.360 nan 0.000 0.453 91 L N 0.841 122.059 121.223 -0.008 0.000 3.062 91 L HA 0.258 4.597 4.340 -0.000 0.000 0.255 91 L C 1.489 178.355 176.870 -0.007 0.000 1.274 91 L CA -0.212 54.535 54.840 -0.154 0.000 1.047 91 L CB 0.042 41.778 42.059 -0.539 0.000 1.402 91 L HN 0.096 nan 8.230 nan 0.000 0.550 92 K N -0.233 120.266 120.400 0.165 0.000 2.074 92 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 92 K C 1.241 177.948 176.600 0.178 0.000 1.048 92 K CA 1.659 58.099 56.287 0.257 0.000 0.926 92 K CB -0.037 32.575 32.500 0.185 0.000 0.713 92 K HN 0.170 nan 8.250 nan 0.000 0.444 93 E N 0.736 120.995 120.200 0.099 0.000 2.110 93 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 93 E C 2.013 178.675 176.600 0.103 0.000 0.988 93 E CA 1.869 58.327 56.400 0.096 0.000 0.804 93 E CB -0.325 29.410 29.700 0.058 0.000 0.745 93 E HN 0.391 nan 8.360 nan 0.000 0.458 94 T N 0.148 114.705 114.554 0.005 0.000 2.737 94 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 94 T C 1.310 175.994 174.700 -0.028 0.000 1.038 94 T CA 0.997 63.067 62.100 -0.050 0.000 1.144 94 T CB -0.337 68.427 68.868 -0.174 0.000 0.866 94 T HN 0.074 nan 8.240 nan 0.000 0.434 95 F N 1.788 121.816 119.950 0.130 0.000 2.171 95 F HA 0.005 4.532 4.527 -0.000 0.000 0.300 95 F C 2.442 178.301 175.800 0.099 0.000 1.090 95 F CA 0.589 58.662 58.000 0.122 0.000 1.293 95 F CB -0.633 38.468 39.000 0.169 0.000 1.013 95 F HN 0.249 nan 8.300 nan 0.000 0.486 96 E N -0.705 119.656 120.200 0.268 0.000 2.047 96 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 96 E C 2.167 178.858 176.600 0.152 0.000 0.987 96 E CA 1.214 57.723 56.400 0.181 0.000 0.799 96 E CB -0.593 29.206 29.700 0.164 0.000 0.752 96 E HN 0.562 nan 8.360 nan 0.000 0.449 97 W N 1.310 122.617 121.300 0.012 0.000 2.355 97 W HA -0.132 4.528 4.660 -0.000 0.000 0.309 97 W C 2.031 178.529 176.519 -0.037 0.000 1.206 97 W CA 1.796 59.126 57.345 -0.025 0.000 1.284 97 W CB -0.098 29.331 29.460 -0.052 0.000 1.145 97 W HN 0.012 nan 8.180 nan 0.000 0.502 98 A N 0.269 123.135 122.820 0.076 0.000 2.167 98 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 98 A C 0.776 178.315 177.584 -0.074 0.000 1.151 98 A CA 1.160 53.170 52.037 -0.045 0.000 0.735 98 A CB -0.692 18.311 19.000 0.005 0.000 0.802 98 A HN 0.479 nan 8.150 nan 0.000 0.467 99 E N -0.110 120.078 120.200 -0.020 0.000 2.252 99 E HA -0.168 4.181 4.350 -0.000 0.000 0.218 99 E C -0.096 176.524 176.600 0.035 0.000 1.253 99 E CA 0.595 56.991 56.400 -0.006 0.000 0.705 99 E CB -1.884 27.772 29.700 -0.074 0.000 1.172 99 E HN 0.452 nan 8.360 nan 0.000 0.369 100 S N 0.172 115.945 115.700 0.123 0.000 2.588 100 S HA 0.409 4.879 4.470 -0.000 0.000 0.275 100 S C -0.587 174.159 174.600 0.243 0.000 1.130 100 S CA -0.313 57.982 58.200 0.158 0.000 0.855 100 S CB 1.481 64.765 63.200 0.140 0.000 1.116 100 S HN 0.257 nan 8.310 nan 0.000 0.472 101 D N 1.083 121.585 120.400 0.170 0.000 2.501 101 D HA 0.274 4.914 4.640 -0.000 0.000 0.226 101 D C 0.300 176.729 176.300 0.215 0.000 1.198 101 D CA -0.092 53.959 54.000 0.085 0.000 0.830 101 D CB 0.446 41.224 40.800 -0.037 0.000 1.014 101 D HN 0.313 nan 8.370 nan 0.000 0.496 102 T N -0.708 114.075 114.554 0.382 0.000 2.778 102 T HA 0.651 5.001 4.350 -0.000 0.000 0.293 102 T C -1.571 173.448 174.700 0.532 0.000 1.144 102 T CA -0.704 61.672 62.100 0.460 0.000 1.010 102 T CB 1.109 70.271 68.868 0.490 0.000 1.325 102 T HN 0.021 nan 8.240 nan 0.000 0.515 103 L N 1.356 122.844 121.223 0.441 0.000 2.342 103 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 103 L C -0.489 176.609 176.870 0.379 0.000 1.008 103 L CA -0.942 54.093 54.840 0.325 0.000 0.818 103 L CB 1.613 43.810 42.059 0.231 0.000 1.296 103 L HN 0.623 nan 8.230 nan 0.000 0.427 104 W N 0.368 121.683 121.300 0.025 0.000 2.240 104 W HA 0.589 5.249 4.660 -0.000 0.000 0.576 104 W C 0.182 176.701 176.519 0.001 0.000 1.811 104 W CA -0.980 56.343 57.345 -0.037 0.000 1.962 104 W CB 0.271 29.748 29.460 0.029 0.000 2.620 104 W HN 0.399 nan 8.180 nan 0.000 0.753 105 A N 4.044 127.024 122.820 0.267 0.000 2.444 105 A HA 0.399 4.719 4.320 -0.000 0.000 0.273 105 A C -2.128 175.617 177.584 0.269 0.000 1.136 105 A CA -0.810 51.325 52.037 0.162 0.000 0.799 105 A CB -0.944 18.089 19.000 0.056 0.000 1.081 105 A HN 0.151 nan 8.150 nan 0.000 0.509 106 P HA 0.562 nan 4.420 nan 0.000 0.289 106 P C -1.123 176.369 177.300 0.320 0.000 1.300 106 P CA -0.380 62.881 63.100 0.268 0.000 0.828 106 P CB 1.360 33.181 31.700 0.202 0.000 1.235 107 D N -1.388 119.212 120.400 0.333 0.000 2.671 107 D HA 0.478 5.118 4.640 -0.000 0.000 0.232 107 D C -1.521 174.949 176.300 0.283 0.000 1.114 107 D CA -0.680 53.543 54.000 0.371 0.000 0.858 107 D CB 1.745 42.815 40.800 0.450 0.000 1.544 107 D HN -0.064 nan 8.370 nan 0.000 0.471 108 V N 2.016 122.060 119.914 0.216 0.000 2.540 108 V HA 0.691 4.811 4.120 -0.000 0.000 0.302 108 V C -0.306 175.995 176.094 0.345 0.000 1.035 108 V CA -0.435 61.935 62.300 0.118 0.000 0.873 108 V CB 1.981 33.566 31.823 -0.397 0.000 0.992 108 V HN 0.704 nan 8.190 nan 0.000 0.428 109 T N 3.961 118.765 114.554 0.416 0.000 2.952 109 T HA 0.342 4.692 4.350 -0.000 0.000 0.305 109 T C -0.840 174.101 174.700 0.401 0.000 1.064 109 T CA -0.478 61.872 62.100 0.416 0.000 1.008 109 T CB 1.841 70.912 68.868 0.338 0.000 1.078 109 T HN 0.705 nan 8.240 nan 0.000 0.459 110 Q N 3.598 123.602 119.800 0.341 0.000 2.279 110 Q HA 0.510 4.850 4.340 -0.000 0.000 0.256 110 Q C -0.684 175.421 176.000 0.174 0.000 0.937 110 Q CA -0.436 55.431 55.803 0.108 0.000 0.933 110 Q CB 0.558 29.250 28.738 -0.077 0.000 1.189 110 Q HN 0.570 nan 8.270 nan 0.000 0.417 111 L N 2.744 124.026 121.223 0.097 0.000 2.569 111 L HA 0.228 4.568 4.340 -0.000 0.000 0.247 111 L C 1.161 178.054 176.870 0.040 0.000 1.135 111 L CA -0.404 54.491 54.840 0.092 0.000 0.812 111 L CB 0.547 42.436 42.059 -0.283 0.000 1.431 111 L HN 0.774 nan 8.230 nan 0.000 0.499 112 E N 0.176 120.395 120.200 0.032 0.000 2.338 112 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 112 E C 0.851 177.430 176.600 -0.036 0.000 1.007 112 E CA 0.900 57.273 56.400 -0.045 0.000 0.849 112 E CB 0.031 29.692 29.700 -0.065 0.000 0.774 112 E HN 0.610 nan 8.360 nan 0.000 0.506 113 D N -0.660 119.735 120.400 -0.008 0.000 2.363 113 D HA -0.025 4.615 4.640 -0.000 0.000 0.226 113 D C 1.369 177.651 176.300 -0.029 0.000 1.020 113 D CA 0.838 54.837 54.000 -0.000 0.000 0.892 113 D CB 0.010 40.836 40.800 0.043 0.000 0.900 113 D HN 0.188 nan 8.370 nan 0.000 0.531 114 G N -0.129 108.629 108.800 -0.070 0.000 2.176 114 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.253 114 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.253 114 G C 0.278 174.984 174.900 -0.324 0.000 0.979 114 G CA 0.300 45.301 45.100 -0.165 0.000 0.641 114 G HN 0.500 nan 8.290 nan 0.000 0.530 115 K N -0.614 119.679 120.400 -0.179 0.000 2.107 115 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 115 K C -0.492 175.927 176.600 -0.301 0.000 1.012 115 K CA -0.501 55.651 56.287 -0.225 0.000 0.920 115 K CB 0.553 32.985 32.500 -0.114 0.000 1.033 115 K HN 0.060 nan 8.250 nan 0.000 0.478 116 F N 1.394 121.335 119.950 -0.016 0.000 2.411 116 F HA 0.296 4.823 4.527 -0.000 0.000 0.352 116 F C -0.125 175.704 175.800 0.048 0.000 1.123 116 F CA -0.636 57.424 58.000 0.100 0.000 1.044 116 F CB 0.541 39.568 39.000 0.045 0.000 1.135 116 F HN 0.337 nan 8.300 nan 0.000 0.461 120 Y N 1.430 121.771 120.300 0.069 0.000 2.488 120 Y HA 0.879 5.428 4.550 -0.000 0.000 0.325 120 Y C -0.475 175.427 175.900 0.004 0.000 1.204 120 Y CA -1.233 56.880 58.100 0.021 0.000 1.229 120 Y CB 1.430 39.854 38.460 -0.060 0.000 1.274 120 Y HN 0.512 nan 8.280 nan 0.000 0.493 121 N N 0.710 119.549 118.700 0.231 0.000 2.859 121 N HA 0.666 5.406 4.740 -0.000 0.000 0.250 121 N C -2.092 173.461 175.510 0.071 0.000 1.341 121 N CA -0.742 52.364 53.050 0.095 0.000 0.881 121 N CB 1.944 40.465 38.487 0.057 0.000 1.516 121 N HN 1.100 nan 8.380 nan 0.000 0.503 122 A N -0.245 122.537 122.820 -0.063 0.000 2.498 122 A HA 0.787 5.107 4.320 -0.000 0.000 0.298 122 A C -1.300 176.051 177.584 -0.387 0.000 1.075 122 A CA -0.701 51.214 52.037 -0.204 0.000 0.714 122 A CB 1.512 20.460 19.000 -0.086 0.000 1.299 122 A HN 0.934 nan 8.150 nan 0.000 0.407 123 C N 1.659 120.490 119.300 -0.782 0.000 2.686 123 C HA 0.637 5.097 4.460 -0.000 0.000 0.318 123 C C 1.587 176.251 174.990 -0.542 0.000 1.160 123 C CA -0.513 58.016 59.018 -0.816 0.000 1.396 123 C CB 1.346 28.117 27.740 -1.615 0.000 1.924 123 C HN 1.126 nan 8.230 nan 0.000 0.471 124 R N 2.157 122.490 120.500 -0.278 0.000 2.127 124 R HA 0.119 4.459 4.340 -0.000 0.000 0.238 124 R C 1.721 177.999 176.300 -0.036 0.000 1.134 124 R CA 2.532 58.556 56.100 -0.127 0.000 0.975 124 R CB -0.203 30.033 30.300 -0.107 0.000 0.865 124 R HN 1.500 nan 8.270 nan 0.000 0.447 125 G N -0.166 108.619 108.800 -0.024 0.000 2.279 125 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.223 125 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.223 125 G C 0.434 175.436 174.900 0.169 0.000 1.015 125 G CA 0.412 45.640 45.100 0.213 0.000 0.621 125 G HN 0.584 nan 8.290 nan 0.000 0.506 126 D N 0.614 121.071 120.400 0.095 0.000 2.369 126 D HA 0.404 5.044 4.640 -0.000 0.000 0.211 126 D C 0.873 177.236 176.300 0.106 0.000 1.077 126 D CA 1.082 55.138 54.000 0.093 0.000 0.842 126 D CB 0.023 40.859 40.800 0.060 0.000 0.947 126 D HN 1.347 nan 8.370 nan 0.000 0.509 127 S N -1.451 114.310 115.700 0.102 0.000 2.633 127 S HA 0.342 4.812 4.470 -0.000 0.000 0.271 127 S C -3.009 171.648 174.600 0.095 0.000 1.112 127 S CA -1.048 57.225 58.200 0.120 0.000 0.828 127 S CB 1.361 64.605 63.200 0.074 0.000 1.086 127 S HN -0.135 nan 8.310 nan 0.000 0.461 128 P HA 0.195 nan 4.420 nan 0.000 0.235 128 P C -0.445 176.859 177.300 0.007 0.000 1.725 128 P CA -0.307 62.862 63.100 0.116 0.000 0.894 128 P CB -0.288 31.565 31.700 0.255 0.000 1.704 129 R N 1.235 121.701 120.500 -0.057 0.000 2.441 129 R HA 0.359 4.699 4.340 -0.000 0.000 0.300 129 R C -0.400 175.859 176.300 -0.068 0.000 1.284 129 R CA 0.258 56.281 56.100 -0.128 0.000 1.069 129 R CB -0.791 29.363 30.300 -0.244 0.000 1.087 129 R HN 0.132 nan 8.270 nan 0.000 0.519 130 S N 0.493 116.276 115.700 0.139 0.000 2.588 130 S HA 0.829 5.299 4.470 -0.000 0.000 0.275 130 S C -1.264 173.460 174.600 0.207 0.000 1.130 130 S CA -0.750 57.519 58.200 0.115 0.000 0.855 130 S CB 2.231 65.405 63.200 -0.043 0.000 1.116 130 S HN 0.554 nan 8.310 nan 0.000 0.472 131 A N 1.188 124.041 122.820 0.055 0.000 2.414 131 A HA 0.863 5.183 4.320 -0.000 0.000 0.306 131 A C -1.666 175.794 177.584 -0.207 0.000 1.054 131 A CA -0.576 51.367 52.037 -0.156 0.000 0.724 131 A CB 1.228 20.126 19.000 -0.169 0.000 1.267 131 A HN 0.711 nan 8.150 nan 0.000 0.418 132 L N 1.930 122.921 121.223 -0.386 0.000 2.356 132 L HA 0.864 5.204 4.340 -0.000 0.000 0.277 132 L C 0.144 176.504 176.870 -0.850 0.000 0.996 132 L CA 0.337 54.846 54.840 -0.551 0.000 0.822 132 L CB 1.715 43.425 42.059 -0.582 0.000 1.256 132 L HN 1.001 nan 8.230 nan 0.000 0.413 133 G N 3.576 111.770 108.800 -1.010 0.000 2.798 133 G HA2 0.618 4.578 3.960 -0.000 0.000 0.286 133 G HA3 0.618 4.578 3.960 -0.000 0.000 0.286 133 G C -2.208 172.238 174.900 -0.757 0.000 1.389 133 G CA -0.730 43.857 45.100 -0.855 0.000 0.894 133 G HN 0.657 nan 8.290 nan 0.000 0.488 134 L N 0.200 121.333 121.223 -0.151 0.000 2.362 134 L HA 0.893 5.233 4.340 -0.000 0.000 0.275 134 L C -0.045 176.881 176.870 0.093 0.000 0.998 134 L CA -0.681 54.053 54.840 -0.176 0.000 0.820 134 L CB 1.522 43.343 42.059 -0.398 0.000 1.270 134 L HN 0.948 nan 8.230 nan 0.000 0.415 135 A N 4.414 127.286 122.820 0.086 0.000 2.401 135 A HA 0.881 5.201 4.320 -0.000 0.000 0.310 135 A C -1.576 176.013 177.584 0.009 0.000 1.075 135 A CA -0.569 51.534 52.037 0.110 0.000 0.746 135 A CB 1.868 20.978 19.000 0.183 0.000 1.277 135 A HN 0.532 nan 8.150 nan 0.000 0.425 136 V N 0.710 120.575 119.914 -0.082 0.000 2.656 136 V HA 0.803 4.923 4.120 -0.000 0.000 0.307 136 V C 0.242 176.154 176.094 -0.303 0.000 1.051 136 V CA -0.219 61.899 62.300 -0.304 0.000 0.893 136 V CB 1.569 33.036 31.823 -0.593 0.000 0.999 136 V HN 1.415 nan 8.190 nan 0.000 0.426 137 A N 2.011 124.544 122.820 -0.478 0.000 2.374 137 A HA 0.692 5.012 4.320 -0.000 0.000 0.317 137 A C 0.260 177.700 177.584 -0.239 0.000 1.094 137 A CA -0.473 51.208 52.037 -0.593 0.000 0.765 137 A CB 1.320 19.435 19.000 -1.475 0.000 1.268 137 A HN 0.757 nan 8.150 nan 0.000 0.438 138 D N 0.197 120.502 120.400 -0.158 0.000 2.234 138 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 138 D C -0.337 176.028 176.300 0.109 0.000 0.962 138 D CA 1.331 55.316 54.000 -0.025 0.000 0.855 138 D CB 0.407 41.182 40.800 -0.041 0.000 0.951 138 D HN 0.581 nan 8.370 nan 0.000 0.500 139 D N -0.223 120.167 120.400 -0.017 0.000 2.481 139 D HA 0.095 4.735 4.640 -0.000 0.000 0.244 139 D C 1.058 177.132 176.300 -0.378 0.000 1.057 139 D CA -0.646 53.315 54.000 -0.065 0.000 0.848 139 D CB 2.948 43.703 40.800 -0.074 0.000 1.388 139 D HN -0.219 nan 8.370 nan 0.000 0.475 140 I N 1.914 122.028 120.570 -0.761 0.000 2.335 140 I HA -0.213 3.956 4.170 -0.000 0.000 0.251 140 I C 1.403 177.324 176.117 -0.327 0.000 1.129 140 I CA 1.820 62.487 61.300 -1.055 0.000 1.402 140 I CB -0.019 37.228 38.000 -1.255 0.000 1.069 140 I HN 0.401 nan 8.210 nan 0.000 0.424 141 E N 0.594 120.678 120.200 -0.194 0.000 2.437 141 E HA 0.339 4.689 4.350 -0.000 0.000 0.189 141 E C 0.816 177.483 176.600 0.112 0.000 1.054 141 E CA 0.379 56.811 56.400 0.054 0.000 0.874 141 E CB -0.278 29.466 29.700 0.074 0.000 1.011 141 E HN 0.601 nan 8.360 nan 0.000 0.474 142 G N 2.629 111.417 108.800 -0.020 0.000 2.685 142 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.387 142 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.387 142 G C -2.781 172.059 174.900 -0.099 0.000 1.324 142 G CA -1.052 44.004 45.100 -0.073 0.000 0.878 142 G HN 0.018 nan 8.290 nan 0.000 0.527 143 P HA 0.498 nan 4.420 nan 0.000 0.279 143 P C -1.056 176.165 177.300 -0.132 0.000 1.239 143 P CA -0.160 62.924 63.100 -0.027 0.000 0.789 143 P CB 0.442 32.134 31.700 -0.013 0.000 0.933 144 Y N 1.396 121.666 120.300 -0.051 0.000 2.313 144 Y HA 0.277 4.827 4.550 -0.000 0.000 0.332 144 Y C 1.142 176.997 175.900 -0.074 0.000 1.071 144 Y CA 0.089 58.145 58.100 -0.073 0.000 1.169 144 Y CB 1.105 39.517 38.460 -0.081 0.000 1.192 144 Y HN 0.035 nan 8.280 nan 0.000 0.487 145 K N 3.151 123.564 120.400 0.022 0.000 2.235 145 K HA 0.137 4.457 4.320 -0.000 0.000 0.266 145 K C -0.333 176.281 176.600 0.022 0.000 0.980 145 K CA -0.651 55.638 56.287 0.003 0.000 0.849 145 K CB 1.423 33.906 32.500 -0.030 0.000 1.098 145 K HN 0.799 nan 8.250 nan 0.000 0.445 146 N N 2.763 121.481 118.700 0.030 0.000 2.447 146 N HA -0.068 4.672 4.740 -0.000 0.000 0.263 146 N C 0.247 175.820 175.510 0.105 0.000 1.226 146 N CA 0.130 53.229 53.050 0.081 0.000 0.906 146 N CB 0.548 39.063 38.487 0.046 0.000 1.060 146 N HN 0.220 nan 8.380 nan 0.000 0.468 147 K N 2.313 122.810 120.400 0.162 0.000 2.355 147 K HA 0.217 4.537 4.320 -0.000 0.000 0.198 147 K C 0.587 177.387 176.600 0.333 0.000 1.039 147 K CA 0.077 56.493 56.287 0.214 0.000 1.075 147 K CB 0.634 33.239 32.500 0.175 0.000 0.870 147 K HN 0.830 nan 8.250 nan 0.000 0.540 148 G N 1.309 110.292 108.800 0.306 0.000 2.484 148 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.685 148 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.685 148 G C -0.871 174.185 174.900 0.261 0.000 1.294 148 G CA -1.070 44.176 45.100 0.243 0.000 0.879 148 G HN 0.022 nan 8.290 nan 0.000 0.646 149 I N 0.901 121.534 120.570 0.104 0.000 2.529 149 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 149 I C 1.394 177.515 176.117 0.007 0.000 1.082 149 I CA 0.077 61.351 61.300 -0.043 0.000 1.406 149 I CB 0.537 38.446 38.000 -0.151 0.000 1.405 149 I HN 0.625 nan 8.210 nan 0.000 0.548 150 F N 5.002 124.894 119.950 -0.096 0.000 2.817 150 F HA 0.561 5.088 4.527 -0.000 0.000 0.333 150 F C -0.436 175.274 175.800 -0.150 0.000 1.085 150 F CA -0.436 57.500 58.000 -0.108 0.000 1.170 150 F CB 0.137 39.169 39.000 0.053 0.000 1.066 150 F HN 0.088 nan 8.300 nan 0.000 0.564 151 L N 1.671 122.570 121.223 -0.540 0.000 2.434 151 L HA 0.594 4.934 4.340 -0.000 0.000 0.260 151 L C -0.997 175.661 176.870 -0.352 0.000 0.983 151 L CA -0.814 53.804 54.840 -0.370 0.000 0.820 151 L CB 2.795 44.634 42.059 -0.366 0.000 1.361 151 L HN -0.077 nan 8.230 nan 0.000 0.410 152 K N 0.923 121.178 120.400 -0.242 0.000 2.469 152 K HA 0.707 5.027 4.320 -0.000 0.000 0.254 152 K C -1.218 175.350 176.600 -0.053 0.000 0.939 152 K CA -0.639 55.471 56.287 -0.294 0.000 0.812 152 K CB 2.695 34.776 32.500 -0.698 0.000 1.301 152 K HN 0.687 nan 8.250 nan 0.000 0.433 153 S N -0.142 115.543 115.700 -0.025 0.000 2.632 153 S HA 0.905 5.375 4.470 -0.000 0.000 0.289 153 S C 0.097 174.506 174.600 -0.317 0.000 1.115 153 S CA -0.295 57.729 58.200 -0.293 0.000 0.889 153 S CB 1.832 64.948 63.200 -0.140 0.000 1.116 153 S HN 1.017 nan 8.310 nan 0.000 0.486 157 G N 0.551 109.434 108.800 0.138 0.000 3.286 157 G HA2 0.475 4.435 3.960 -0.000 0.000 0.166 157 G HA3 0.475 4.435 3.960 -0.000 0.000 0.166 157 G C -0.236 174.750 174.900 0.144 0.000 1.155 157 G CA -0.360 44.815 45.100 0.125 0.000 0.871 157 G HN -0.056 nan 8.290 nan 0.000 0.637 158 I N 2.219 122.850 120.570 0.102 0.000 2.752 158 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 158 I C 1.401 177.566 176.117 0.080 0.000 1.197 158 I CA -0.069 61.282 61.300 0.085 0.000 1.432 158 I CB 0.217 38.243 38.000 0.043 0.000 1.359 158 I HN 0.469 nan 8.210 nan 0.000 0.571 159 S N 6.061 121.813 115.700 0.087 0.000 2.671 159 S HA 0.262 4.731 4.470 -0.000 0.000 0.272 159 S C 1.016 175.557 174.600 -0.099 0.000 1.174 159 S CA -0.651 57.592 58.200 0.072 0.000 1.004 159 S CB 0.872 64.127 63.200 0.093 0.000 1.077 159 S HN 0.587 nan 8.310 nan 0.000 0.553 160 N N 1.499 120.028 118.700 -0.286 0.000 2.519 160 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 160 N C 0.622 175.838 175.510 -0.490 0.000 1.062 160 N CA 1.257 53.989 53.050 -0.530 0.000 0.910 160 N CB -0.420 37.531 38.487 -0.892 0.000 0.958 160 N HN 0.839 nan 8.380 nan 0.000 0.445 161 D N -1.340 118.830 120.400 -0.383 0.000 2.363 161 D HA 0.126 4.766 4.640 -0.000 0.000 0.214 161 D C 1.184 177.461 176.300 -0.039 0.000 1.093 161 D CA 0.326 54.233 54.000 -0.155 0.000 0.837 161 D CB -0.078 40.733 40.800 0.017 0.000 0.948 161 D HN 0.153 nan 8.370 nan 0.000 0.507 162 G N 0.164 108.935 108.800 -0.049 0.000 2.199 162 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 162 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 162 G C 0.484 175.408 174.900 0.040 0.000 0.982 162 G CA 0.640 45.736 45.100 -0.006 0.000 0.632 162 G HN 0.859 nan 8.290 nan 0.000 0.529 163 T N -1.199 113.404 114.554 0.082 0.000 2.945 163 T HA 0.705 5.055 4.350 -0.000 0.000 0.286 163 T C -2.873 171.929 174.700 0.171 0.000 1.025 163 T CA -1.922 60.258 62.100 0.133 0.000 1.039 163 T CB 2.892 71.871 68.868 0.185 0.000 1.068 163 T HN 0.006 nan 8.240 nan 0.000 0.497 164 P HA 0.071 nan 4.420 nan 0.000 0.265 164 P C -0.912 176.564 177.300 0.293 0.000 1.193 164 P CA -0.197 63.017 63.100 0.191 0.000 0.765 164 P CB -0.059 31.725 31.700 0.140 0.000 0.823 165 Y N 3.089 123.500 120.300 0.185 0.000 2.620 165 Y HA 0.180 4.730 4.550 -0.000 0.000 0.330 165 Y C 0.233 176.302 175.900 0.282 0.000 1.186 165 Y CA 0.731 58.989 58.100 0.263 0.000 1.467 165 Y CB 0.242 38.802 38.460 0.167 0.000 1.262 165 Y HN 0.279 nan 8.280 nan 0.000 0.550 166 D N 4.759 124.939 120.400 -0.367 0.000 2.478 166 D HA 0.279 4.919 4.640 -0.000 0.000 0.240 166 D C 0.029 175.951 176.300 -0.629 0.000 1.364 166 D CA -0.032 53.748 54.000 -0.366 0.000 0.987 166 D CB 1.287 41.937 40.800 -0.250 0.000 1.328 166 D HN 0.704 nan 8.370 nan 0.000 0.584 167 A N 2.524 125.083 122.820 -0.435 0.000 2.225 167 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 167 A C 1.850 179.191 177.584 -0.405 0.000 1.164 167 A CA 1.838 53.709 52.037 -0.277 0.000 0.710 167 A CB -0.561 18.549 19.000 0.182 0.000 0.780 167 A HN 0.621 nan 8.150 nan 0.000 0.473 168 T N -1.796 112.574 114.554 -0.308 0.000 3.023 168 T HA -0.045 4.304 4.350 -0.000 0.000 0.266 168 T C 1.444 175.984 174.700 -0.267 0.000 1.093 168 T CA 1.317 63.237 62.100 -0.301 0.000 1.129 168 T CB -0.169 68.626 68.868 -0.122 0.000 0.899 168 T HN 0.744 nan 8.240 nan 0.000 0.491 169 K N -0.757 119.445 120.400 -0.330 0.000 2.502 169 K HA 0.278 4.598 4.320 -0.000 0.000 0.211 169 K C 0.047 176.469 176.600 -0.296 0.000 1.259 169 K CA -0.505 55.606 56.287 -0.295 0.000 0.983 169 K CB 0.148 32.434 32.500 -0.357 0.000 1.054 169 K HN 0.418 nan 8.250 nan 0.000 0.572 170 H N 2.528 121.406 119.070 -0.321 0.000 2.479 170 H HA 0.348 4.904 4.556 -0.000 0.000 0.335 170 H C -2.497 172.575 175.328 -0.426 0.000 1.142 170 H CA -2.415 53.323 56.048 -0.518 0.000 1.234 170 H CB 1.599 30.929 29.762 -0.720 0.000 1.503 170 H HN 0.042 nan 8.280 nan 0.000 0.510 171 P HA -0.035 nan 4.420 nan 0.000 0.274 171 P C -0.767 176.555 177.300 0.037 0.000 1.246 171 P CA -0.407 62.590 63.100 -0.171 0.000 0.795 171 P CB 1.048 32.540 31.700 -0.346 0.000 1.006 172 N N 0.238 119.034 118.700 0.161 0.000 2.444 172 N HA 0.179 4.919 4.740 -0.000 0.000 0.271 172 N C 0.280 175.930 175.510 0.234 0.000 1.069 172 N CA -0.658 52.515 53.050 0.204 0.000 0.965 172 N CB 0.580 39.212 38.487 0.242 0.000 1.092 172 N HN 0.146 nan 8.380 nan 0.000 0.476 173 V N 3.333 123.357 119.914 0.184 0.000 1.973 173 V HA 0.264 4.384 4.120 -0.000 0.000 0.255 173 V C 0.315 176.507 176.094 0.163 0.000 1.605 173 V CA -0.247 62.177 62.300 0.206 0.000 1.542 173 V CB -1.317 30.530 31.823 0.040 0.000 1.504 173 V HN 0.369 nan 8.190 nan 0.000 0.505 174 V N -1.149 118.950 119.914 0.309 0.000 3.156 174 V HA 0.735 4.855 4.120 -0.000 0.000 0.310 174 V C -0.094 176.246 176.094 0.410 0.000 1.234 174 V CA -0.757 61.736 62.300 0.322 0.000 1.065 174 V CB 1.702 33.771 31.823 0.411 0.000 1.088 174 V HN 0.482 nan 8.190 nan 0.000 0.451 175 D N 0.069 120.722 120.400 0.423 0.000 2.705 175 D HA -0.093 4.547 4.640 -0.000 0.000 0.240 175 D C -2.390 174.170 176.300 0.433 0.000 1.137 175 D CA 1.234 55.508 54.000 0.458 0.000 0.677 175 D CB -1.351 39.724 40.800 0.458 0.000 1.049 175 D HN 0.803 nan 8.370 nan 0.000 0.427 176 P HA 0.104 nan 4.420 nan 0.000 0.277 176 P C -0.550 176.995 177.300 0.408 0.000 1.240 176 P CA 0.089 63.410 63.100 0.368 0.000 0.798 176 P CB 0.950 32.796 31.700 0.243 0.000 0.979 177 H N 0.411 119.624 119.070 0.237 0.000 2.823 177 H HA 0.330 4.886 4.556 -0.000 0.000 0.332 177 H C -1.095 174.341 175.328 0.179 0.000 0.980 177 H CA -0.538 55.620 56.048 0.184 0.000 1.286 177 H CB 1.056 30.831 29.762 0.022 0.000 1.541 177 H HN 0.199 nan 8.280 nan 0.000 0.521 178 T N 6.995 121.549 114.554 0.001 0.000 2.749 178 T HA 0.342 4.692 4.350 -0.000 0.000 0.287 178 T C -0.828 173.773 174.700 -0.165 0.000 0.970 178 T CA -0.434 61.520 62.100 -0.243 0.000 0.980 178 T CB -0.002 68.550 68.868 -0.527 0.000 0.924 178 T HN 0.473 nan 8.240 nan 0.000 0.456 179 F N 0.743 120.446 119.950 -0.412 0.000 2.631 179 F HA 0.767 5.294 4.527 -0.000 0.000 0.308 179 F C -1.609 174.105 175.800 -0.144 0.000 1.097 179 F CA -2.004 55.851 58.000 -0.242 0.000 0.952 179 F CB 0.876 39.675 39.000 -0.335 0.000 1.307 179 F HN 0.311 nan 8.300 nan 0.000 0.450 180 F N 2.302 122.344 119.950 0.153 0.000 2.396 180 F HA 0.295 4.822 4.527 -0.000 0.000 0.343 180 F C 0.649 176.647 175.800 0.330 0.000 1.104 180 F CA -0.229 57.839 58.000 0.113 0.000 1.161 180 F CB 0.736 39.799 39.000 0.104 0.000 1.146 180 F HN 0.675 nan 8.300 nan 0.000 0.522 181 D N 1.329 122.017 120.400 0.481 0.000 2.447 181 D HA 0.030 4.670 4.640 -0.000 0.000 0.265 181 D C 0.671 177.171 176.300 0.333 0.000 1.250 181 D CA -0.345 53.969 54.000 0.523 0.000 1.046 181 D CB 0.512 41.568 40.800 0.427 0.000 1.095 181 D HN 0.351 nan 8.370 nan 0.000 0.555 182 Q N -0.796 119.119 119.800 0.191 0.000 2.436 182 Q HA 0.005 4.345 4.340 -0.000 0.000 0.209 182 Q C 0.636 176.641 176.000 0.007 0.000 0.965 182 Q CA 0.562 56.320 55.803 -0.074 0.000 0.910 182 Q CB -0.249 28.168 28.738 -0.534 0.000 0.980 182 Q HN 0.478 nan 8.270 nan 0.000 0.491 183 N N -0.453 118.301 118.700 0.090 0.000 2.336 183 N HA 0.035 4.775 4.740 -0.000 0.000 0.189 183 N C 0.867 176.421 175.510 0.072 0.000 1.113 183 N CA 0.881 53.974 53.050 0.071 0.000 0.858 183 N CB 0.963 39.503 38.487 0.089 0.000 0.970 183 N HN 0.363 nan 8.380 nan 0.000 0.471 184 G N 0.861 109.733 108.800 0.120 0.000 2.157 184 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 184 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 184 G C 0.018 175.048 174.900 0.217 0.000 0.979 184 G CA -0.090 45.086 45.100 0.126 0.000 0.650 184 G HN 0.297 nan 8.290 nan 0.000 0.529 185 K N -0.437 120.051 120.400 0.147 0.000 2.185 185 K HA 0.617 4.937 4.320 -0.000 0.000 0.271 185 K C -0.159 176.317 176.600 -0.207 0.000 1.013 185 K CA -0.714 55.536 56.287 -0.063 0.000 0.943 185 K CB 1.356 33.765 32.500 -0.151 0.000 0.998 185 K HN 0.113 nan 8.250 nan 0.000 0.468 186 L N 2.964 123.857 121.223 -0.549 0.000 2.307 186 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 186 L C -1.604 174.699 176.870 -0.944 0.000 1.023 186 L CA 0.018 54.391 54.840 -0.779 0.000 0.810 186 L CB 0.452 42.047 42.059 -0.774 0.000 1.231 186 L HN 0.576 nan 8.230 nan 0.000 0.423 190 Y N 2.930 123.372 120.300 0.237 0.000 2.788 190 Y HA 0.987 5.537 4.550 -0.000 0.000 0.335 190 Y C -0.302 175.754 175.900 0.260 0.000 1.287 190 Y CA -0.512 57.733 58.100 0.241 0.000 1.068 190 Y CB 1.016 39.608 38.460 0.220 0.000 1.340 190 Y HN 2.362 nan 8.280 nan 0.000 0.449 191 G N 0.177 109.133 108.800 0.260 0.000 2.375 191 G HA2 0.495 4.455 3.960 -0.000 0.000 0.663 191 G HA3 0.495 4.455 3.960 -0.000 0.000 0.663 191 G C -1.512 173.545 174.900 0.262 0.000 1.391 191 G CA -0.420 44.786 45.100 0.177 0.000 0.949 191 G HN 1.673 nan 8.290 nan 0.000 0.646 192 S N 0.414 116.290 115.700 0.292 0.000 2.626 192 S HA 0.679 5.149 4.470 -0.000 0.000 0.275 192 S C 0.224 175.101 174.600 0.461 0.000 1.175 192 S CA 0.395 58.816 58.200 0.369 0.000 0.982 192 S CB 0.315 63.725 63.200 0.350 0.000 1.093 192 S HN 2.024 nan 8.310 nan 0.000 0.472 193 Y N 2.552 122.955 120.300 0.172 0.000 2.885 193 Y HA -0.362 4.188 4.550 -0.000 0.000 0.466 193 Y C 1.876 177.846 175.900 0.117 0.000 1.189 193 Y CA 0.949 59.163 58.100 0.190 0.000 2.539 193 Y CB -2.117 36.536 38.460 0.321 0.000 1.224 193 Y HN 1.133 nan 8.280 nan 0.000 0.631 194 S N -1.312 114.572 115.700 0.306 0.000 4.046 194 S HA -0.345 4.125 4.470 -0.000 0.000 0.572 194 S C 1.286 175.773 174.600 -0.188 0.000 2.022 194 S CA 2.440 60.586 58.200 -0.090 0.000 4.201 194 S CB -1.538 61.715 63.200 0.090 0.000 0.438 194 S HN 1.623 nan 8.310 nan 0.000 0.618 195 G N 1.165 109.913 108.800 -0.086 0.000 2.813 195 G HA2 0.455 4.415 3.960 -0.000 0.000 0.209 195 G HA3 0.455 4.415 3.960 -0.000 0.000 0.209 195 G C 0.715 175.694 174.900 0.131 0.000 1.150 195 G CA 0.905 45.989 45.100 -0.028 0.000 0.785 195 G HN 1.694 nan 8.290 nan 0.000 0.535 196 G N -0.465 108.424 108.800 0.148 0.000 2.318 196 G HA2 0.027 3.987 3.960 -0.000 0.000 0.367 196 G HA3 0.027 3.987 3.960 -0.000 0.000 0.367 196 G C -1.169 173.792 174.900 0.102 0.000 1.260 196 G CA -0.698 44.432 45.100 0.049 0.000 1.055 196 G HN 0.235 nan 8.290 nan 0.000 0.484 197 I N 0.700 121.199 120.570 -0.119 0.000 2.359 197 I HA 0.700 4.869 4.170 -0.000 0.000 0.294 197 I C -0.474 175.457 176.117 -0.310 0.000 0.987 197 I CA -0.521 60.714 61.300 -0.108 0.000 1.225 197 I CB 0.716 38.656 38.000 -0.100 0.000 1.366 197 I HN 0.372 nan 8.210 nan 0.000 0.466 198 F N 5.906 125.649 119.950 -0.345 0.000 2.593 198 F HA 0.624 5.151 4.527 -0.000 0.000 0.320 198 F C -0.005 175.752 175.800 -0.072 0.000 1.060 198 F CA -0.840 57.016 58.000 -0.240 0.000 0.940 198 F CB 2.189 41.010 39.000 -0.299 0.000 1.268 198 F HN 0.209 nan 8.300 nan 0.000 0.475 199 I N 2.558 123.312 120.570 0.306 0.000 2.582 199 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 199 I C -1.806 174.578 176.117 0.445 0.000 1.066 199 I CA -0.556 60.963 61.300 0.365 0.000 1.053 199 I CB 1.576 39.710 38.000 0.224 0.000 1.241 199 I HN 0.430 nan 8.210 nan 0.000 0.421 200 L N 6.420 127.912 121.223 0.448 0.000 2.362 200 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 200 L C -0.069 176.914 176.870 0.188 0.000 1.002 200 L CA -0.488 54.541 54.840 0.315 0.000 0.818 200 L CB 2.057 44.262 42.059 0.243 0.000 1.298 200 L HN 0.611 nan 8.230 nan 0.000 0.420 204 K N 1.555 121.842 120.400 -0.189 0.000 2.439 204 K HA 0.006 4.326 4.320 -0.000 0.000 0.197 204 K C 1.452 177.969 176.600 -0.140 0.000 1.041 204 K CA 0.584 56.777 56.287 -0.157 0.000 0.970 204 K CB 0.665 33.140 32.500 -0.042 0.000 0.773 204 K HN 0.282 nan 8.250 nan 0.000 0.479 205 K N -0.327 120.004 120.400 -0.113 0.000 2.244 205 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 205 K C 2.104 178.674 176.600 -0.051 0.000 1.052 205 K CA 1.352 57.598 56.287 -0.069 0.000 0.980 205 K CB 0.428 32.908 32.500 -0.033 0.000 0.838 205 K HN 0.165 nan 8.250 nan 0.000 0.481 206 T N -2.942 111.578 114.554 -0.056 0.000 3.037 206 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 206 T C 1.518 176.127 174.700 -0.151 0.000 1.073 206 T CA 0.815 62.922 62.100 0.011 0.000 1.091 206 T CB 0.505 69.467 68.868 0.157 0.000 0.935 206 T HN 0.314 nan 8.240 nan 0.000 0.488 207 G N 0.902 109.529 108.800 -0.288 0.000 2.179 207 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 207 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 207 G C -0.095 174.542 174.900 -0.439 0.000 0.977 207 G CA 0.145 45.009 45.100 -0.393 0.000 0.641 207 G HN 0.543 nan 8.290 nan 0.000 0.533 208 F N 1.297 121.088 119.950 -0.266 0.000 2.380 208 F HA 0.596 5.123 4.527 -0.000 0.000 0.321 208 F C -1.572 173.982 175.800 -0.410 0.000 1.103 208 F CA -2.445 55.264 58.000 -0.485 0.000 1.067 208 F CB 0.615 39.390 39.000 -0.376 0.000 1.265 208 F HN -0.188 nan 8.300 nan 0.000 0.517 209 P HA 0.115 nan 4.420 nan 0.000 0.271 209 P C -0.531 176.703 177.300 -0.110 0.000 1.218 209 P CA -0.180 62.828 63.100 -0.153 0.000 0.780 209 P CB 0.408 32.067 31.700 -0.069 0.000 0.901 210 L N 4.070 125.216 121.223 -0.128 0.000 2.483 210 L HA 0.137 4.477 4.340 -0.000 0.000 0.276 210 L C -1.709 175.114 176.870 -0.079 0.000 1.213 210 L CA -1.586 53.188 54.840 -0.109 0.000 0.843 210 L CB -0.575 41.404 42.059 -0.133 0.000 1.107 210 L HN 0.269 nan 8.230 nan 0.000 0.487 211 P HA 0.099 nan 4.420 nan 0.000 0.272 211 P C 0.594 177.865 177.300 -0.049 0.000 1.223 211 P CA 0.208 63.270 63.100 -0.063 0.000 0.784 211 P CB 0.728 32.390 31.700 -0.062 0.000 0.923 212 G N 1.079 109.852 108.800 -0.046 0.000 2.132 212 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.234 212 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.234 212 G C 0.669 175.562 174.900 -0.013 0.000 0.989 212 G CA 0.105 45.186 45.100 -0.031 0.000 0.676 212 G HN 0.578 nan 8.290 nan 0.000 0.522 213 Q N -0.654 119.141 119.800 -0.010 0.000 2.378 213 Q HA 0.395 4.735 4.340 -0.000 0.000 0.216 213 Q C 2.103 178.122 176.000 0.033 0.000 0.892 213 Q CA 0.621 56.443 55.803 0.032 0.000 0.931 213 Q CB 0.668 29.439 28.738 0.056 0.000 1.086 213 Q HN 1.440 nan 8.270 nan 0.000 0.528 214 G N 1.420 110.190 108.800 -0.050 0.000 2.591 214 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.298 214 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.298 214 G C 0.208 174.994 174.900 -0.190 0.000 1.195 214 G CA 0.672 45.673 45.100 -0.166 0.000 0.989 214 G HN 0.371 nan 8.290 nan 0.000 0.551 215 Y N 2.877 123.211 120.300 0.056 0.000 2.490 215 Y HA 0.423 4.973 4.550 -0.000 0.000 0.281 215 Y C 2.010 178.057 175.900 0.245 0.000 1.174 215 Y CA 1.555 59.697 58.100 0.069 0.000 1.295 215 Y CB 0.006 38.328 38.460 -0.230 0.000 1.062 215 Y HN 1.772 nan 8.280 nan 0.000 0.522 216 G N 0.562 109.587 108.800 0.376 0.000 2.545 216 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 216 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 216 G C -0.750 174.441 174.900 0.485 0.000 1.314 216 G CA -0.562 44.785 45.100 0.411 0.000 0.906 216 G HN 0.171 nan 8.290 nan 0.000 0.563 217 K N 0.632 121.262 120.400 0.383 0.000 2.185 217 K HA 0.523 4.843 4.320 -0.000 0.000 0.269 217 K C 0.336 176.941 176.600 0.009 0.000 0.987 217 K CA -0.610 55.806 56.287 0.215 0.000 0.865 217 K CB 0.952 33.535 32.500 0.138 0.000 1.090 217 K HN 0.649 nan 8.250 nan 0.000 0.450 218 K N 4.407 124.639 120.400 -0.280 0.000 2.326 218 K HA 0.095 4.414 4.320 -0.000 0.000 0.275 218 K C 0.397 176.764 176.600 -0.387 0.000 1.018 218 K CA -0.075 55.734 56.287 -0.796 0.000 0.962 218 K CB 0.598 32.577 32.500 -0.868 0.000 0.953 218 K HN 0.672 nan 8.250 nan 0.000 0.475 219 L N 4.248 125.247 121.223 -0.372 0.000 2.500 219 L HA 0.379 4.719 4.340 -0.000 0.000 0.219 219 L C 0.632 177.390 176.870 -0.187 0.000 1.057 219 L CA -0.086 54.644 54.840 -0.184 0.000 0.854 219 L CB 0.393 42.378 42.059 -0.124 0.000 1.078 219 L HN 0.645 nan 8.230 nan 0.000 0.480 220 I N -1.056 119.367 120.570 -0.245 0.000 2.842 220 I HA 0.537 4.707 4.170 -0.000 0.000 0.296 220 I C -0.675 175.317 176.117 -0.209 0.000 1.538 220 I CA -0.051 61.135 61.300 -0.189 0.000 0.994 220 I CB 1.983 39.914 38.000 -0.116 0.000 1.372 220 I HN 0.169 nan 8.210 nan 0.000 0.478 221 G N 3.232 111.924 108.800 -0.179 0.000 2.526 221 G HA2 0.504 4.464 3.960 -0.000 0.000 0.250 221 G HA3 0.504 4.464 3.960 -0.000 0.000 0.250 221 G C -0.174 174.640 174.900 -0.144 0.000 1.289 221 G CA -0.237 44.766 45.100 -0.162 0.000 0.947 221 G HN 2.349 nan 8.290 nan 0.000 0.517 222 G N -1.409 107.321 108.800 -0.117 0.000 2.334 222 G HA2 0.462 4.422 3.960 -0.000 0.000 0.566 222 G HA3 0.462 4.422 3.960 -0.000 0.000 0.566 222 G C -0.020 174.808 174.900 -0.120 0.000 1.413 222 G CA 0.366 45.398 45.100 -0.114 0.000 0.993 222 G HN 2.416 nan 8.290 nan 0.000 0.642 223 N N 0.826 119.440 118.700 -0.145 0.000 2.735 223 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 223 N C 0.524 176.028 175.510 -0.010 0.000 1.083 223 N CA 1.780 54.781 53.050 -0.082 0.000 0.703 223 N CB -1.493 36.965 38.487 -0.049 0.000 1.005 223 N HN 1.423 nan 8.380 nan 0.000 0.550 224 H N -2.973 116.071 119.070 -0.044 0.000 2.770 224 H HA -0.152 4.404 4.556 -0.000 0.000 0.309 224 H C -0.247 175.063 175.328 -0.031 0.000 1.206 224 H CA 1.104 57.152 56.048 0.001 0.000 1.147 224 H CB -1.945 27.719 29.762 -0.163 0.000 1.422 224 H HN 0.295 nan 8.280 nan 0.000 0.420 225 S N 0.740 116.418 115.700 -0.037 0.000 2.564 225 S HA 0.164 4.634 4.470 -0.000 0.000 0.278 225 S C 1.239 175.614 174.600 -0.374 0.000 1.333 225 S CA -0.643 57.458 58.200 -0.165 0.000 1.048 225 S CB 1.042 64.114 63.200 -0.213 0.000 0.900 225 S HN 0.275 nan 8.310 nan 0.000 0.505 226 R N 2.459 122.655 120.500 -0.506 0.000 3.268 226 R HA 0.275 4.615 4.340 -0.000 0.000 0.217 226 R C -0.737 175.264 176.300 -0.498 0.000 1.568 226 R CA 0.281 55.859 56.100 -0.870 0.000 1.322 226 R CB -0.770 29.203 30.300 -0.546 0.000 1.280 226 R HN 0.497 nan 8.270 nan 0.000 0.667 227 I N 1.651 122.018 120.570 -0.339 0.000 2.499 227 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 227 I C 0.015 176.216 176.117 0.139 0.000 1.048 227 I CA -0.574 60.627 61.300 -0.166 0.000 1.062 227 I CB 1.962 39.763 38.000 -0.333 0.000 1.238 227 I HN 0.461 nan 8.210 nan 0.000 0.426 228 E N 3.621 123.940 120.200 0.198 0.000 2.425 228 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 228 E C 0.105 176.752 176.600 0.077 0.000 1.061 228 E CA -0.871 55.669 56.400 0.234 0.000 0.877 228 E CB 1.536 31.468 29.700 0.387 0.000 1.590 228 E HN 0.702 nan 8.360 nan 0.000 0.462 229 G N -0.156 108.640 108.800 -0.006 0.000 2.338 229 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.296 229 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.296 229 G C 0.404 175.210 174.900 -0.156 0.000 1.040 229 G CA 0.300 45.129 45.100 -0.451 0.000 1.004 229 G HN 0.919 nan 8.290 nan 0.000 0.509 230 A N -0.273 122.574 122.820 0.045 0.000 2.483 230 A HA 0.616 4.936 4.320 -0.000 0.000 0.238 230 A C -0.226 177.496 177.584 0.229 0.000 1.070 230 A CA 0.457 52.561 52.037 0.111 0.000 0.770 230 A CB 0.600 19.657 19.000 0.095 0.000 1.008 230 A HN 1.594 nan 8.150 nan 0.000 0.497 231 Y N 0.709 121.074 120.300 0.108 0.000 2.399 231 Y HA 0.519 5.069 4.550 -0.000 0.000 0.327 231 Y C -0.968 175.058 175.900 0.210 0.000 1.111 231 Y CA -0.595 57.587 58.100 0.137 0.000 1.047 231 Y CB 1.510 39.947 38.460 -0.037 0.000 1.259 231 Y HN 0.591 nan 8.280 nan 0.000 0.434 232 I N 7.018 127.562 120.570 -0.043 0.000 2.362 232 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 232 I C -1.384 174.746 176.117 0.022 0.000 0.994 232 I CA -0.900 60.334 61.300 -0.111 0.000 1.158 232 I CB 1.633 39.281 38.000 -0.586 0.000 1.315 232 I HN 0.432 nan 8.210 nan 0.000 0.451 233 L N 8.005 129.467 121.223 0.397 0.000 2.381 233 L HA 0.443 4.783 4.340 -0.000 0.000 0.274 233 L C -1.198 175.972 176.870 0.500 0.000 0.988 233 L CA -0.436 54.696 54.840 0.488 0.000 0.824 233 L CB 1.509 43.919 42.059 0.584 0.000 1.263 233 L HN 0.419 nan 8.230 nan 0.000 0.410 234 Y N 4.604 125.055 120.300 0.251 0.000 2.304 234 Y HA 0.374 4.924 4.550 -0.000 0.000 0.328 234 Y C -0.683 175.249 175.900 0.054 0.000 1.123 234 Y CA -0.015 58.075 58.100 -0.017 0.000 1.218 234 Y CB 0.471 38.764 38.460 -0.279 0.000 1.207 234 Y HN 0.643 nan 8.280 nan 0.000 0.495 235 H N 8.049 126.773 119.070 -0.576 0.000 2.539 235 H HA 0.298 4.854 4.556 -0.000 0.000 0.332 235 H C -2.217 172.627 175.328 -0.807 0.000 1.031 235 H CA -2.566 53.182 56.048 -0.500 0.000 1.206 235 H CB 2.365 32.026 29.762 -0.169 0.000 1.446 235 H HN 0.513 nan 8.280 nan 0.000 0.496 236 P HA -0.104 nan 4.420 nan 0.000 0.221 236 P C 1.029 178.286 177.300 -0.072 0.000 1.150 236 P CA 1.016 63.965 63.100 -0.252 0.000 0.800 236 P CB 0.258 31.799 31.700 -0.266 0.000 0.787 237 E N -0.429 119.856 120.200 0.140 0.000 2.371 237 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 237 E C 1.078 177.674 176.600 -0.007 0.000 1.012 237 E CA 1.363 57.815 56.400 0.088 0.000 0.860 237 E CB -0.781 29.005 29.700 0.143 0.000 0.811 237 E HN 0.239 nan 8.360 nan 0.000 0.502 238 T N -2.950 111.580 114.554 -0.041 0.000 2.971 238 T HA 0.101 4.451 4.350 -0.000 0.000 0.252 238 T C 0.698 175.265 174.700 -0.221 0.000 1.022 238 T CA 0.086 62.150 62.100 -0.060 0.000 0.980 238 T CB 0.053 68.970 68.868 0.081 0.000 1.044 238 T HN 0.178 nan 8.240 nan 0.000 0.501 239 Q N 0.075 119.671 119.800 -0.340 0.000 2.481 239 Q HA -0.174 4.166 4.340 -0.000 0.000 0.272 239 Q C -1.243 174.423 176.000 -0.556 0.000 1.157 239 Q CA 0.454 55.992 55.803 -0.442 0.000 0.935 239 Q CB -2.190 26.434 28.738 -0.190 0.000 1.338 239 Q HN 0.690 nan 8.270 nan 0.000 0.494 240 Y N -0.813 119.171 120.300 -0.527 0.000 2.420 240 Y HA 0.461 5.011 4.550 -0.000 0.000 0.334 240 Y C 0.187 175.711 175.900 -0.625 0.000 1.094 240 Y CA -0.900 56.867 58.100 -0.555 0.000 1.126 240 Y CB 0.898 38.834 38.460 -0.873 0.000 1.217 240 Y HN -0.016 nan 8.280 nan 0.000 0.462 241 Y N 1.620 121.898 120.300 -0.038 0.000 2.316 241 Y HA 0.293 4.843 4.550 -0.000 0.000 0.331 241 Y C -0.940 174.920 175.900 -0.065 0.000 1.083 241 Y CA -0.465 57.696 58.100 0.101 0.000 1.206 241 Y CB 0.418 39.004 38.460 0.209 0.000 1.195 241 Y HN 0.415 nan 8.280 nan 0.000 0.497 242 Y N 3.573 124.062 120.300 0.314 0.000 2.328 242 Y HA 0.347 4.897 4.550 -0.000 0.000 0.337 242 Y C -0.551 175.376 175.900 0.046 0.000 0.966 242 Y CA -1.036 57.131 58.100 0.112 0.000 1.136 242 Y CB 1.233 39.655 38.460 -0.062 0.000 1.170 242 Y HN 0.432 nan 8.280 nan 0.000 0.470 243 L N 5.646 126.852 121.223 -0.029 0.000 2.282 243 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 243 L C -1.288 175.487 176.870 -0.159 0.000 1.075 243 L CA -0.415 54.271 54.840 -0.257 0.000 0.839 243 L CB -0.769 40.759 42.059 -0.886 0.000 1.219 243 L HN 0.478 nan 8.230 nan 0.000 0.434 247 F N 2.270 122.119 119.950 -0.168 0.000 2.425 247 F HA 0.830 5.357 4.527 -0.000 0.000 0.331 247 F C 1.282 177.116 175.800 0.057 0.000 1.085 247 F CA 0.680 58.653 58.000 -0.045 0.000 1.028 247 F CB 1.278 40.245 39.000 -0.055 0.000 1.177 247 F HN 1.044 nan 8.300 nan 0.000 0.487 248 G N 1.246 110.169 108.800 0.206 0.000 2.615 248 G HA2 0.243 4.203 3.960 -0.000 0.000 0.218 248 G HA3 0.243 4.203 3.960 -0.000 0.000 0.218 248 G C -0.340 174.766 174.900 0.344 0.000 1.339 248 G CA -0.614 44.618 45.100 0.220 0.000 0.884 248 G HN 1.172 nan 8.290 nan 0.000 0.559 249 G N -1.214 107.730 108.800 0.241 0.000 2.388 249 G HA2 0.697 4.657 3.960 -0.000 0.000 0.330 249 G HA3 0.697 4.657 3.960 -0.000 0.000 0.330 249 G C 1.160 175.910 174.900 -0.249 0.000 1.142 249 G CA 0.219 45.367 45.100 0.080 0.000 0.908 249 G HN 1.796 nan 8.290 nan 0.000 0.473 250 L N 1.033 121.853 121.223 -0.671 0.000 2.201 250 L HA 0.367 4.707 4.340 -0.000 0.000 0.212 250 L C 1.643 178.284 176.870 -0.380 0.000 1.105 250 L CA 1.171 55.379 54.840 -1.054 0.000 0.775 250 L CB -0.863 40.729 42.059 -0.778 0.000 0.913 250 L HN 0.482 nan 8.230 nan 0.000 0.440 251 A N 0.077 122.765 122.820 -0.220 0.000 2.366 251 A HA 0.568 4.887 4.320 -0.000 0.000 0.250 251 A C 1.796 179.348 177.584 -0.055 0.000 1.099 251 A CA 0.274 52.245 52.037 -0.110 0.000 0.794 251 A CB -0.021 18.927 19.000 -0.086 0.000 1.056 251 A HN 0.482 nan 8.150 nan 0.000 0.499 252 A N 0.048 122.855 122.820 -0.022 0.000 2.019 252 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 252 A C 1.235 178.823 177.584 0.007 0.000 1.164 252 A CA 1.984 54.023 52.037 0.003 0.000 0.644 252 A CB -0.586 18.422 19.000 0.015 0.000 0.805 252 A HN 0.873 nan 8.150 nan 0.000 0.449 253 D N -1.606 118.792 120.400 -0.002 0.000 2.342 253 D HA 0.197 4.837 4.640 -0.000 0.000 0.221 253 D C 1.200 177.504 176.300 0.008 0.000 1.101 253 D CA 0.676 54.679 54.000 0.004 0.000 0.837 253 D CB -0.541 40.259 40.800 0.001 0.000 0.938 253 D HN 0.223 nan 8.370 nan 0.000 0.508 254 G N -0.284 108.520 108.800 0.008 0.000 2.796 254 G HA2 0.305 4.265 3.960 -0.000 0.000 0.210 254 G HA3 0.305 4.265 3.960 -0.000 0.000 0.210 254 G C 1.304 176.249 174.900 0.076 0.000 1.146 254 G CA -0.022 45.090 45.100 0.022 0.000 0.779 254 G HN 0.608 nan 8.290 nan 0.000 0.535 255 G N -0.588 108.263 108.800 0.086 0.000 2.198 255 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 255 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 255 G C 0.210 175.219 174.900 0.183 0.000 1.025 255 G CA 0.025 45.189 45.100 0.107 0.000 0.769 255 G HN 0.558 nan 8.290 nan 0.000 0.507 256 Y N 1.034 121.356 120.300 0.037 0.000 2.810 256 Y HA 0.177 4.727 4.550 -0.000 0.000 0.332 256 Y C 1.074 176.974 175.900 0.001 0.000 1.243 256 Y CA 0.808 58.931 58.100 0.039 0.000 1.537 256 Y CB 0.291 38.771 38.460 0.032 0.000 1.265 256 Y HN 0.692 nan 8.280 nan 0.000 0.572 257 N N 3.680 122.343 118.700 -0.062 0.000 2.371 257 N HA 0.383 5.123 4.740 -0.000 0.000 0.280 257 N C -1.939 173.410 175.510 -0.268 0.000 1.084 257 N CA -0.875 52.077 53.050 -0.163 0.000 0.892 257 N CB 1.262 39.681 38.487 -0.114 0.000 1.653 257 N HN 0.369 nan 8.380 nan 0.000 0.480 258 I N 1.644 122.029 120.570 -0.309 0.000 2.416 258 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 258 I C 0.495 176.457 176.117 -0.259 0.000 1.051 258 I CA -0.277 60.858 61.300 -0.274 0.000 1.375 258 I CB 0.464 38.302 38.000 -0.270 0.000 1.407 258 I HN 0.434 nan 8.210 nan 0.000 0.516 259 R N 4.811 125.152 120.500 -0.265 0.000 2.888 259 R HA 0.832 5.172 4.340 -0.000 0.000 0.266 259 R C -1.394 174.778 176.300 -0.212 0.000 1.020 259 R CA -1.006 54.888 56.100 -0.344 0.000 0.963 259 R CB 2.772 32.640 30.300 -0.719 0.000 1.197 259 R HN 0.373 nan 8.270 nan 0.000 0.481 260 V N 0.113 119.896 119.914 -0.219 0.000 2.925 260 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 260 V C -1.389 174.705 176.094 -0.001 0.000 1.104 260 V CA -0.420 61.766 62.300 -0.189 0.000 0.954 260 V CB 2.028 33.650 31.823 -0.335 0.000 1.022 260 V HN 1.000 nan 8.190 nan 0.000 0.427 261 A N 5.627 128.509 122.820 0.103 0.000 2.530 261 A HA 1.056 5.376 4.320 -0.000 0.000 0.288 261 A C -0.802 177.003 177.584 0.368 0.000 1.172 261 A CA -0.764 51.465 52.037 0.320 0.000 0.733 261 A CB 2.034 21.149 19.000 0.192 0.000 1.320 261 A HN 1.141 nan 8.150 nan 0.000 0.419 262 R N -0.563 120.141 120.500 0.340 0.000 2.808 262 R HA 0.870 5.210 4.340 -0.000 0.000 0.272 262 R C -1.050 175.230 176.300 -0.032 0.000 0.995 262 R CA -0.279 55.788 56.100 -0.056 0.000 0.917 262 R CB 1.755 31.469 30.300 -0.978 0.000 1.217 262 R HN 0.970 nan 8.270 nan 0.000 0.471 263 S N -0.402 115.206 115.700 -0.153 0.000 2.547 263 S HA 0.290 4.760 4.470 -0.000 0.000 0.270 263 S C -0.317 174.338 174.600 0.092 0.000 1.150 263 S CA -0.833 57.247 58.200 -0.200 0.000 0.850 263 S CB 1.851 64.464 63.200 -0.978 0.000 1.118 263 S HN 0.670 nan 8.310 nan 0.000 0.461 264 K N 1.684 122.128 120.400 0.073 0.000 2.439 264 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 264 K C -0.161 176.536 176.600 0.161 0.000 1.041 264 K CA 0.649 56.966 56.287 0.050 0.000 0.970 264 K CB -0.661 31.809 32.500 -0.051 0.000 0.773 264 K HN 0.592 nan 8.250 nan 0.000 0.479 265 N N 0.283 118.968 118.700 -0.025 0.000 2.319 265 N HA 0.133 4.873 4.740 -0.000 0.000 0.305 265 N C -2.129 173.022 175.510 -0.598 0.000 1.103 265 N CA -1.667 51.251 53.050 -0.220 0.000 0.815 265 N CB 1.976 40.331 38.487 -0.220 0.000 1.288 265 N HN -0.253 nan 8.380 nan 0.000 0.493 266 P HA -0.163 nan 4.420 nan 0.000 0.218 266 P C -0.037 176.894 177.300 -0.615 0.000 1.149 266 P CA 1.490 63.927 63.100 -1.104 0.000 0.817 266 P CB 0.082 31.054 31.700 -1.214 0.000 0.785 267 D N -0.974 118.988 120.400 -0.731 0.000 2.460 267 D HA 0.248 4.888 4.640 -0.000 0.000 0.229 267 D C 1.034 177.200 176.300 -0.224 0.000 1.170 267 D CA -0.154 53.560 54.000 -0.476 0.000 0.827 267 D CB -0.429 39.997 40.800 -0.623 0.000 0.973 267 D HN 0.206 nan 8.370 nan 0.000 0.496 268 G N 1.441 110.028 108.800 -0.354 0.000 2.741 268 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.222 268 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.222 268 G C -2.740 171.998 174.900 -0.269 0.000 1.364 268 G CA -0.572 44.256 45.100 -0.453 0.000 0.866 268 G HN 0.288 nan 8.290 nan 0.000 0.555 269 P HA 0.426 nan 4.420 nan 0.000 0.275 269 P C -0.996 176.081 177.300 -0.371 0.000 1.228 269 P CA 0.032 62.998 63.100 -0.224 0.000 0.786 269 P CB 0.486 32.088 31.700 -0.163 0.000 0.927 270 Y N 1.371 121.489 120.300 -0.303 0.000 2.334 270 Y HA 0.408 4.958 4.550 -0.000 0.000 0.328 270 Y C 0.275 175.907 175.900 -0.446 0.000 1.130 270 Y CA 0.296 58.268 58.100 -0.214 0.000 1.163 270 Y CB 1.206 39.596 38.460 -0.117 0.000 1.207 270 Y HN 0.320 nan 8.280 nan 0.000 0.471 271 Y N 0.784 121.194 120.300 0.184 0.000 2.545 271 Y HA 0.283 4.833 4.550 -0.000 0.000 0.348 271 Y C -0.286 175.757 175.900 0.238 0.000 1.002 271 Y CA -1.501 56.693 58.100 0.156 0.000 1.039 271 Y CB 1.410 39.926 38.460 0.094 0.000 1.271 271 Y HN 0.624 nan 8.280 nan 0.000 0.467 272 D N 0.320 120.909 120.400 0.315 0.000 2.511 272 D HA 0.402 5.041 4.640 -0.000 0.000 0.276 272 D C 0.867 177.206 176.300 0.066 0.000 1.220 272 D CA -0.317 53.758 54.000 0.124 0.000 1.077 272 D CB 0.548 41.353 40.800 0.009 0.000 1.126 272 D HN 0.545 nan 8.370 nan 0.000 0.583 273 A N -0.950 121.655 122.820 -0.359 0.000 2.119 273 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 273 A C 1.642 179.147 177.584 -0.132 0.000 1.153 273 A CA 0.836 52.700 52.037 -0.289 0.000 0.692 273 A CB -0.705 17.801 19.000 -0.823 0.000 0.799 273 A HN 0.622 nan 8.150 nan 0.000 0.458 274 E N -1.320 118.774 120.200 -0.178 0.000 2.489 274 E HA 0.243 4.592 4.350 -0.000 0.000 0.193 274 E C 1.053 177.477 176.600 -0.292 0.000 1.057 274 E CA 0.232 56.475 56.400 -0.262 0.000 0.866 274 E CB -0.038 29.423 29.700 -0.397 0.000 0.916 274 E HN 0.692 nan 8.360 nan 0.000 0.500 275 G N 2.029 110.765 108.800 -0.107 0.000 2.143 275 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.249 275 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.249 275 G C -0.063 174.910 174.900 0.122 0.000 0.981 275 G CA -0.157 44.932 45.100 -0.019 0.000 0.665 275 G HN 0.316 nan 8.290 nan 0.000 0.528 276 H N 0.663 119.861 119.070 0.212 0.000 2.764 276 H HA 0.588 5.143 4.556 -0.000 0.000 0.341 276 H C 0.989 176.419 175.328 0.171 0.000 1.072 276 H CA 0.564 56.715 56.048 0.171 0.000 1.444 276 H CB 1.179 31.047 29.762 0.176 0.000 1.458 276 H HN 0.576 nan 8.280 nan 0.000 0.572 280 D N 0.934 121.221 120.400 -0.187 0.000 2.339 280 D HA 0.270 4.910 4.640 -0.000 0.000 0.217 280 D C 0.412 176.567 176.300 -0.243 0.000 1.050 280 D CA 0.540 54.424 54.000 -0.193 0.000 0.856 280 D CB 0.718 41.404 40.800 -0.188 0.000 0.922 280 D HN 0.060 nan 8.370 nan 0.000 0.518 281 V N 2.667 122.432 119.914 -0.247 0.000 2.432 281 V HA 0.362 4.482 4.120 -0.000 0.000 0.271 281 V C 0.438 176.439 176.094 -0.155 0.000 1.046 281 V CA -0.146 62.016 62.300 -0.231 0.000 0.945 281 V CB 0.495 32.227 31.823 -0.150 0.000 0.992 281 V HN 0.197 nan 8.190 nan 0.000 0.471 282 R N 3.255 123.680 120.500 -0.124 0.000 2.728 282 R HA 0.601 4.941 4.340 -0.000 0.000 0.274 282 R C -0.078 176.176 176.300 -0.077 0.000 1.032 282 R CA -0.720 55.313 56.100 -0.113 0.000 0.866 282 R CB 0.906 31.137 30.300 -0.114 0.000 1.263 282 R HN 0.686 nan 8.270 nan 0.000 0.475 283 G N 1.395 110.150 108.800 -0.076 0.000 2.636 283 G HA2 0.210 4.170 3.960 -0.000 0.000 0.246 283 G HA3 0.210 4.170 3.960 -0.000 0.000 0.246 283 G C -0.625 174.249 174.900 -0.043 0.000 1.216 283 G CA -0.489 44.581 45.100 -0.050 0.000 0.854 283 G HN 0.539 nan 8.290 nan 0.000 0.572 284 K N 0.091 120.472 120.400 -0.032 0.000 2.436 284 K HA 0.054 4.374 4.320 -0.000 0.000 0.275 284 K C 0.882 177.461 176.600 -0.034 0.000 0.999 284 K CA 0.082 56.351 56.287 -0.030 0.000 0.980 284 K CB 0.516 33.002 32.500 -0.023 0.000 0.919 284 K HN 0.626 nan 8.250 nan 0.000 0.484 285 E N 1.549 121.729 120.200 -0.034 0.000 2.502 285 E HA -0.024 4.326 4.350 -0.000 0.000 0.261 285 E C 0.626 177.208 176.600 -0.030 0.000 0.974 285 E CA 1.050 57.430 56.400 -0.032 0.000 0.936 285 E CB 0.072 29.753 29.700 -0.031 0.000 0.926 285 E HN 0.747 nan 8.360 nan 0.000 0.459 286 G N 3.044 111.827 108.800 -0.027 0.000 2.205 286 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 286 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 286 G C 0.356 175.225 174.900 -0.052 0.000 0.980 286 G CA 0.650 45.731 45.100 -0.032 0.000 0.632 286 G HN 0.858 nan 8.290 nan 0.000 0.533 287 T N -1.355 113.164 114.554 -0.058 0.000 2.944 287 T HA 0.797 5.147 4.350 -0.000 0.000 0.284 287 T C -0.471 174.131 174.700 -0.164 0.000 1.010 287 T CA -0.846 61.198 62.100 -0.093 0.000 1.025 287 T CB 2.482 71.311 68.868 -0.065 0.000 1.079 287 T HN 0.498 nan 8.240 nan 0.000 0.516 288 L N 2.146 123.197 121.223 -0.287 0.000 2.362 288 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 288 L C -0.516 176.073 176.870 -0.469 0.000 0.998 288 L CA -0.592 53.854 54.840 -0.656 0.000 0.820 288 L CB 0.732 42.142 42.059 -1.081 0.000 1.270 288 L HN 0.795 nan 8.230 nan 0.000 0.415 289 F N 0.426 120.378 119.950 0.004 0.000 3.091 289 F HA -0.214 4.313 4.527 -0.000 0.000 0.288 289 F C 0.651 176.419 175.800 -0.054 0.000 0.907 289 F CA 0.091 58.060 58.000 -0.052 0.000 1.028 289 F CB -2.143 36.854 39.000 -0.004 0.000 1.022 289 F HN 0.607 nan 8.300 nan 0.000 0.665 290 D N 1.351 121.779 120.400 0.048 0.000 2.398 290 D HA 0.106 4.746 4.640 -0.000 0.000 0.250 290 D C 1.149 177.454 176.300 0.008 0.000 1.287 290 D CA 0.240 54.251 54.000 0.018 0.000 0.992 290 D CB 0.376 41.169 40.800 -0.012 0.000 1.071 290 D HN 0.198 nan 8.370 nan 0.000 0.514 291 D N 2.764 123.179 120.400 0.025 0.000 2.183 291 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 291 D C 1.764 178.077 176.300 0.022 0.000 0.969 291 D CA 0.504 54.513 54.000 0.016 0.000 0.842 291 D CB 0.313 41.133 40.800 0.034 0.000 0.957 291 D HN 0.354 nan 8.370 nan 0.000 0.484 292 R N 0.442 120.953 120.500 0.018 0.000 2.096 292 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 292 R C 2.194 178.502 176.300 0.014 0.000 1.127 292 R CA 0.502 56.608 56.100 0.010 0.000 0.968 292 R CB -0.851 29.452 30.300 0.005 0.000 0.861 292 R HN 0.085 nan 8.270 nan 0.000 0.440 293 S N 1.189 116.903 115.700 0.024 0.000 2.428 293 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 293 S C 1.959 176.635 174.600 0.127 0.000 1.014 293 S CA 0.972 59.205 58.200 0.055 0.000 0.957 293 S CB -0.059 63.159 63.200 0.030 0.000 0.784 293 S HN 0.502 nan 8.310 nan 0.000 0.499 294 I N 0.244 120.872 120.570 0.097 0.000 3.462 294 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 294 I C 2.015 178.302 176.117 0.283 0.000 1.236 294 I CA 0.375 61.788 61.300 0.187 0.000 1.418 294 I CB -0.413 37.555 38.000 -0.053 0.000 1.102 294 I HN 0.176 nan 8.210 nan 0.000 0.441 295 E N 2.541 122.827 120.200 0.143 0.000 2.268 295 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 295 E C -0.922 175.634 176.600 -0.074 0.000 0.995 295 E CA 0.470 56.937 56.400 0.111 0.000 0.836 295 E CB -1.339 28.395 29.700 0.057 0.000 0.763 295 E HN 0.424 nan 8.360 nan 0.000 0.491 296 P HA 0.006 nan 4.420 nan 0.000 0.242 296 P C -0.881 176.008 177.300 -0.685 0.000 1.197 296 P CA 0.768 63.519 63.100 -0.582 0.000 0.765 296 P CB -0.145 31.010 31.700 -0.908 0.000 0.936 297 Y N -0.462 119.847 120.300 0.015 0.000 2.524 297 Y HA 0.626 5.176 4.550 -0.000 0.000 0.344 297 Y C 1.190 177.056 175.900 -0.058 0.000 1.012 297 Y CA -0.798 57.313 58.100 0.019 0.000 1.068 297 Y CB 1.223 39.708 38.460 0.041 0.000 1.249 297 Y HN -0.050 nan 8.280 nan 0.000 0.468 298 G N -0.166 108.683 108.800 0.082 0.000 2.730 298 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.686 298 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.686 298 G C -1.816 172.923 174.900 -0.267 0.000 1.343 298 G CA -0.981 44.036 45.100 -0.137 0.000 0.826 298 G HN 0.645 nan 8.290 nan 0.000 0.582 299 V N 1.716 121.423 119.914 -0.345 0.000 2.364 299 V HA 0.438 4.558 4.120 -0.000 0.000 0.272 299 V C 0.877 176.770 176.094 -0.335 0.000 1.036 299 V CA -0.131 61.930 62.300 -0.398 0.000 0.880 299 V CB 1.361 32.845 31.823 -0.564 0.000 0.991 299 V HN 0.817 nan 8.190 nan 0.000 0.460 300 K N 5.896 126.109 120.400 -0.311 0.000 2.285 300 K HA 0.497 4.816 4.320 -0.000 0.000 0.286 300 K C -0.537 175.903 176.600 -0.266 0.000 1.072 300 K CA -0.429 55.675 56.287 -0.304 0.000 0.913 300 K CB 0.536 32.873 32.500 -0.273 0.000 1.067 300 K HN 0.592 nan 8.250 nan 0.000 0.479 304 N N 0.364 119.147 118.700 0.139 0.000 2.513 304 N HA 0.635 5.375 4.740 -0.000 0.000 0.268 304 N C -0.538 175.048 175.510 0.127 0.000 1.180 304 N CA 0.342 53.459 53.050 0.111 0.000 0.948 304 N CB 0.537 39.044 38.487 0.034 0.000 1.083 304 N HN 0.668 nan 8.380 nan 0.000 0.455 305 F N -2.105 117.800 119.950 -0.074 0.000 2.713 305 F HA 0.641 5.168 4.527 -0.000 0.000 0.311 305 F C -0.804 174.904 175.800 -0.153 0.000 1.141 305 F CA -1.084 56.789 58.000 -0.212 0.000 0.939 305 F CB 1.391 40.151 39.000 -0.399 0.000 1.325 305 F HN 0.249 nan 8.300 nan 0.000 0.453 306 S N 1.522 117.163 115.700 -0.099 0.000 2.668 306 S HA 0.612 5.082 4.470 -0.000 0.000 0.277 306 S C -1.778 172.835 174.600 0.023 0.000 1.170 306 S CA -0.432 57.720 58.200 -0.080 0.000 0.994 306 S CB 0.391 63.553 63.200 -0.063 0.000 1.051 306 S HN 0.571 nan 8.310 nan 0.000 0.484 307 F N 4.633 124.716 119.950 0.221 0.000 2.471 307 F HA 0.389 4.916 4.527 -0.000 0.000 0.365 307 F C 1.594 177.445 175.800 0.084 0.000 1.095 307 F CA 0.033 58.130 58.000 0.161 0.000 1.174 307 F CB 0.280 39.402 39.000 0.204 0.000 1.105 307 F HN 0.712 nan 8.300 nan 0.000 0.535 308 N N 2.759 121.597 118.700 0.230 0.000 2.725 308 N HA -0.324 4.416 4.740 -0.000 0.000 0.249 308 N C 0.477 176.039 175.510 0.086 0.000 1.103 308 N CA 1.136 54.263 53.050 0.129 0.000 0.707 308 N CB -1.185 37.371 38.487 0.115 0.000 1.043 308 N HN 0.816 nan 8.380 nan 0.000 0.553 309 N N -1.114 117.629 118.700 0.072 0.000 2.708 309 N HA -0.256 4.484 4.740 -0.000 0.000 0.251 309 N C -0.590 174.948 175.510 0.047 0.000 1.123 309 N CA 1.788 54.863 53.050 0.042 0.000 0.739 309 N CB -0.348 38.154 38.487 0.026 0.000 1.113 309 N HN 0.517 nan 8.380 nan 0.000 0.561 310 K N 1.373 121.819 120.400 0.076 0.000 2.293 310 K HA 0.445 4.765 4.320 -0.000 0.000 0.267 310 K C 0.478 177.125 176.600 0.077 0.000 1.010 310 K CA -0.326 56.001 56.287 0.066 0.000 0.875 310 K CB 0.352 32.890 32.500 0.064 0.000 1.106 310 K HN 0.247 nan 8.250 nan 0.000 0.450 311 N N 1.919 120.652 118.700 0.055 0.000 1.191 311 N HA -0.269 4.471 4.740 -0.000 0.000 0.120 311 N C 0.254 175.791 175.510 0.045 0.000 0.826 311 N CA 1.883 54.975 53.050 0.070 0.000 0.876 311 N CB -1.596 36.943 38.487 0.086 0.000 1.050 311 N HN 1.084 nan 8.380 nan 0.000 0.603 312 G N -2.286 106.523 108.800 0.014 0.000 2.408 312 G HA2 0.236 4.196 3.960 -0.000 0.000 0.682 312 G HA3 0.236 4.196 3.960 -0.000 0.000 0.682 312 G C -2.059 172.761 174.900 -0.133 0.000 1.303 312 G CA -0.235 44.667 45.100 -0.331 0.000 0.966 312 G HN 0.585 nan 8.290 nan 0.000 0.560 313 Y N -1.261 118.654 120.300 -0.642 0.000 2.485 313 Y HA 0.741 5.291 4.550 -0.000 0.000 0.345 313 Y C 0.422 176.175 175.900 -0.246 0.000 0.998 313 Y CA -1.649 56.251 58.100 -0.333 0.000 1.059 313 Y CB 2.229 40.589 38.460 -0.168 0.000 1.234 313 Y HN 0.528 nan 8.280 nan 0.000 0.461 314 V N 1.397 121.313 119.914 0.003 0.000 2.588 314 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 314 V C 0.022 176.125 176.094 0.016 0.000 1.042 314 V CA -1.176 61.128 62.300 0.007 0.000 0.877 314 V CB 1.668 33.494 31.823 0.005 0.000 0.996 314 V HN 0.910 nan 8.190 nan 0.000 0.425 315 S N 4.181 119.924 115.700 0.072 0.000 3.559 315 S HA -0.103 4.367 4.470 -0.000 0.000 0.369 315 S C -1.956 172.738 174.600 0.157 0.000 0.987 315 S CA 0.327 58.616 58.200 0.148 0.000 1.187 315 S CB -1.088 62.184 63.200 0.122 0.000 0.914 315 S HN 0.756 nan 8.310 nan 0.000 0.480 316 P HA 0.473 nan 4.420 nan 0.000 0.271 316 P C 0.657 177.869 177.300 -0.146 0.000 1.226 316 P CA 0.570 63.658 63.100 -0.021 0.000 0.765 316 P CB 1.147 32.822 31.700 -0.042 0.000 0.835 317 G N 1.534 110.198 108.800 -0.228 0.000 2.428 317 G HA2 0.259 4.219 3.960 -0.000 0.000 0.305 317 G HA3 0.259 4.219 3.960 -0.000 0.000 0.305 317 G C -1.174 173.490 174.900 -0.393 0.000 1.260 317 G CA -0.674 44.172 45.100 -0.422 0.000 0.853 317 G HN 0.612 nan 8.290 nan 0.000 0.480 318 H N 0.514 119.342 119.070 -0.403 0.000 2.542 318 H HA -0.172 4.384 4.556 -0.000 0.000 0.313 318 H C 0.676 175.925 175.328 -0.131 0.000 0.960 318 H CA 0.787 56.750 56.048 -0.142 0.000 1.032 318 H CB -0.943 28.872 29.762 0.089 0.000 1.620 318 H HN 0.734 nan 8.280 nan 0.000 0.346 319 N N 1.460 120.118 118.700 -0.070 0.000 2.482 319 N HA 0.433 5.173 4.740 -0.000 0.000 0.279 319 N C -0.313 175.045 175.510 -0.254 0.000 1.182 319 N CA -0.096 52.897 53.050 -0.094 0.000 0.969 319 N CB 2.022 40.399 38.487 -0.183 0.000 1.201 319 N HN 0.367 nan 8.380 nan 0.000 0.523 320 S N -1.007 114.433 115.700 -0.434 0.000 2.810 320 S HA 0.942 5.412 4.470 -0.000 0.000 0.315 320 S C -0.809 173.328 174.600 -0.772 0.000 1.138 320 S CA -0.813 56.681 58.200 -1.178 0.000 0.889 320 S CB 1.466 64.147 63.200 -0.864 0.000 1.236 320 S HN 1.105 nan 8.310 nan 0.000 0.548 321 A N 0.132 122.532 122.820 -0.700 0.000 2.608 321 A HA 0.819 5.139 4.320 -0.000 0.000 0.292 321 A C -1.397 176.390 177.584 0.337 0.000 1.066 321 A CA -0.887 51.077 52.037 -0.123 0.000 0.676 321 A CB 0.842 19.666 19.000 -0.292 0.000 1.277 321 A HN 1.882 nan 8.150 nan 0.000 0.413 322 F N -1.053 119.018 119.950 0.202 0.000 2.668 322 F HA 0.749 5.276 4.527 -0.000 0.000 0.309 322 F C -1.631 174.372 175.800 0.337 0.000 1.117 322 F CA -1.084 57.112 58.000 0.326 0.000 0.951 322 F CB 1.127 40.338 39.000 0.353 0.000 1.323 322 F HN 0.753 nan 8.300 nan 0.000 0.451 323 Y N 2.256 122.702 120.300 0.244 0.000 2.331 323 Y HA 0.466 5.016 4.550 -0.000 0.000 0.338 323 Y C -0.888 175.175 175.900 0.272 0.000 0.992 323 Y CA -0.727 57.408 58.100 0.058 0.000 1.121 323 Y CB 1.097 39.568 38.460 0.018 0.000 1.184 323 Y HN 0.763 nan 8.280 nan 0.000 0.469 324 D N 5.159 125.310 120.400 -0.414 0.000 2.428 324 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 324 D C 0.458 176.509 176.300 -0.414 0.000 1.123 324 D CA 0.075 54.032 54.000 -0.071 0.000 0.869 324 D CB 0.866 41.762 40.800 0.161 0.000 1.032 324 D HN 0.821 nan 8.370 nan 0.000 0.506 325 E N 2.261 122.376 120.200 -0.141 0.000 2.204 325 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 325 E C 1.325 177.929 176.600 0.008 0.000 0.990 325 E CA 0.744 57.132 56.400 -0.020 0.000 0.821 325 E CB 0.368 30.176 29.700 0.179 0.000 0.750 325 E HN 0.444 nan 8.360 nan 0.000 0.477 326 K N 0.252 120.671 120.400 0.032 0.000 2.097 326 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 326 K C 2.228 178.849 176.600 0.035 0.000 1.050 326 K CA 1.579 57.897 56.287 0.052 0.000 0.938 326 K CB 0.123 32.670 32.500 0.078 0.000 0.718 326 K HN 0.079 nan 8.250 nan 0.000 0.442 327 S N -2.356 113.346 115.700 0.003 0.000 2.549 327 S HA 0.191 4.661 4.470 -0.000 0.000 0.225 327 S C 1.316 175.895 174.600 -0.035 0.000 1.039 327 S CA 0.311 58.517 58.200 0.010 0.000 0.942 327 S CB 1.124 64.354 63.200 0.051 0.000 0.881 327 S HN 0.356 nan 8.310 nan 0.000 0.503 328 G N 1.544 110.253 108.800 -0.151 0.000 2.179 328 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 328 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 328 G C -0.078 174.711 174.900 -0.186 0.000 0.977 328 G CA 0.348 45.358 45.100 -0.151 0.000 0.641 328 G HN 0.616 nan 8.290 nan 0.000 0.533 329 K N 0.456 120.694 120.400 -0.270 0.000 2.098 329 K HA 0.662 4.982 4.320 -0.000 0.000 0.257 329 K C -0.002 176.271 176.600 -0.545 0.000 0.999 329 K CA -0.158 55.919 56.287 -0.350 0.000 0.924 329 K CB 1.255 33.530 32.500 -0.376 0.000 1.028 329 K HN 0.125 nan 8.250 nan 0.000 0.466 330 S N 0.609 115.935 115.700 -0.624 0.000 2.568 330 S HA 0.570 5.039 4.470 -0.000 0.000 0.293 330 S C -1.484 172.561 174.600 -0.925 0.000 1.089 330 S CA -0.790 57.069 58.200 -0.568 0.000 0.945 330 S CB 0.643 63.803 63.200 -0.067 0.000 1.077 330 S HN 0.391 nan 8.310 nan 0.000 0.485 331 Y N 0.648 120.686 120.300 -0.438 0.000 2.524 331 Y HA 0.621 5.171 4.550 -0.000 0.000 0.347 331 Y C -0.765 175.039 175.900 -0.160 0.000 1.005 331 Y CA -0.949 56.957 58.100 -0.323 0.000 1.025 331 Y CB 1.293 39.479 38.460 -0.456 0.000 1.275 331 Y HN 0.499 nan 8.280 nan 0.000 0.460 332 L N 3.977 125.278 121.223 0.130 0.000 2.296 332 L HA 0.712 5.051 4.340 -0.000 0.000 0.286 332 L C -1.531 175.501 176.870 0.270 0.000 1.023 332 L CA -0.410 54.488 54.840 0.095 0.000 0.812 332 L CB 0.616 42.722 42.059 0.078 0.000 1.223 332 L HN 0.494 nan 8.230 nan 0.000 0.421 333 I N 6.607 127.275 120.570 0.163 0.000 2.406 333 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 333 I C -0.589 175.595 176.117 0.113 0.000 0.999 333 I CA -0.148 61.211 61.300 0.098 0.000 1.124 333 I CB 1.392 39.419 38.000 0.046 0.000 1.289 333 I HN 0.525 nan 8.210 nan 0.000 0.441 334 F N 2.986 122.861 119.950 -0.125 0.000 2.745 334 F HA 0.744 5.271 4.527 -0.000 0.000 0.316 334 F C -0.705 174.977 175.800 -0.197 0.000 1.155 334 F CA -1.239 56.639 58.000 -0.203 0.000 0.937 334 F CB 0.852 39.698 39.000 -0.257 0.000 1.361 334 F HN 0.550 nan 8.300 nan 0.000 0.472 335 H N -1.339 117.704 119.070 -0.044 0.000 2.544 335 H HA 0.830 5.386 4.556 -0.000 0.000 0.342 335 H C -0.970 174.301 175.328 -0.095 0.000 1.185 335 H CA -0.725 55.217 56.048 -0.177 0.000 1.264 335 H CB 1.804 31.415 29.762 -0.250 0.000 1.607 335 H HN 0.917 nan 8.280 nan 0.000 0.550 336 T N 0.407 114.946 114.554 -0.025 0.000 2.889 336 T HA 0.473 4.823 4.350 -0.000 0.000 0.315 336 T C -0.695 173.714 174.700 -0.485 0.000 1.291 336 T CA -0.918 61.043 62.100 -0.232 0.000 1.028 336 T CB 1.130 69.647 68.868 -0.585 0.000 1.235 336 T HN 0.765 nan 8.240 nan 0.000 0.491 337 R N 1.123 121.380 120.500 -0.405 0.000 2.606 337 R HA 0.827 5.167 4.340 -0.000 0.000 0.249 337 R C -0.984 174.871 176.300 -0.740 0.000 1.127 337 R CA -0.494 55.337 56.100 -0.447 0.000 1.133 337 R CB 0.747 31.001 30.300 -0.076 0.000 1.243 337 R HN 0.473 nan 8.270 nan 0.000 0.558 338 F N -0.452 119.552 119.950 0.091 0.000 2.588 338 F HA 0.374 4.901 4.527 -0.000 0.000 0.310 338 F C -2.132 173.695 175.800 0.044 0.000 1.082 338 F CA -2.792 55.259 58.000 0.084 0.000 0.929 338 F CB 1.547 40.597 39.000 0.083 0.000 1.254 338 F HN 0.211 nan 8.300 nan 0.000 0.455 339 P HA 0.154 nan 4.420 nan 0.000 0.261 339 P C 0.701 178.065 177.300 0.106 0.000 1.183 339 P CA 1.207 64.367 63.100 0.101 0.000 0.761 339 P CB 0.402 32.135 31.700 0.054 0.000 0.785 340 G N 3.505 112.352 108.800 0.078 0.000 2.179 340 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 340 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 340 G C 0.869 175.812 174.900 0.071 0.000 0.977 340 G CA -0.138 44.998 45.100 0.061 0.000 0.641 340 G HN 0.553 nan 8.290 nan 0.000 0.533 341 R N 0.369 120.937 120.500 0.113 0.000 2.507 341 R HA 0.447 4.787 4.340 -0.000 0.000 0.298 341 R C 1.831 178.198 176.300 0.111 0.000 0.999 341 R CA 0.646 56.818 56.100 0.120 0.000 1.082 341 R CB 0.161 30.572 30.300 0.186 0.000 1.246 341 R HN 1.162 nan 8.270 nan 0.000 0.553 342 G N 1.765 110.615 108.800 0.083 0.000 2.591 342 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.298 342 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.298 342 G C 0.395 175.338 174.900 0.073 0.000 1.195 342 G CA 0.156 45.293 45.100 0.061 0.000 0.989 342 G HN 0.345 nan 8.290 nan 0.000 0.551 343 E N 2.267 122.506 120.200 0.065 0.000 2.465 343 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 343 E C 0.707 177.391 176.600 0.139 0.000 1.028 343 E CA 0.091 56.538 56.400 0.078 0.000 0.899 343 E CB 0.140 29.863 29.700 0.040 0.000 1.032 343 E HN 0.666 nan 8.360 nan 0.000 0.468 344 E N 1.215 121.499 120.200 0.140 0.000 2.414 344 E HA 0.042 4.392 4.350 -0.000 0.000 0.263 344 E C -0.136 176.615 176.600 0.251 0.000 1.000 344 E CA 0.439 56.927 56.400 0.147 0.000 0.914 344 E CB 0.248 30.042 29.700 0.157 0.000 0.948 344 E HN 0.267 nan 8.360 nan 0.000 0.444 345 H N 0.233 119.395 119.070 0.153 0.000 2.895 345 H HA 0.599 5.155 4.556 -0.000 0.000 0.373 345 H C -0.930 174.495 175.328 0.161 0.000 1.174 345 H CA -1.021 55.092 56.048 0.108 0.000 1.144 345 H CB 1.437 31.195 29.762 -0.005 0.000 1.793 345 H HN 0.332 nan 8.280 nan 0.000 0.551 346 E N 0.937 121.286 120.200 0.248 0.000 2.429 346 E HA 0.420 4.770 4.350 -0.000 0.000 0.276 346 E C -0.983 175.630 176.600 0.022 0.000 0.953 346 E CA -1.401 55.088 56.400 0.147 0.000 0.787 346 E CB 3.287 33.131 29.700 0.239 0.000 1.307 346 E HN 0.359 nan 8.360 nan 0.000 0.458 347 V N 2.263 122.107 119.914 -0.117 0.000 2.614 347 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 347 V C 0.109 175.993 176.094 -0.351 0.000 1.049 347 V CA 0.031 62.145 62.300 -0.311 0.000 1.038 347 V CB 0.486 31.982 31.823 -0.544 0.000 0.980 347 V HN 0.479 nan 8.190 nan 0.000 0.481 348 R N 2.818 122.965 120.500 -0.588 0.000 2.807 348 R HA 0.737 5.077 4.340 -0.000 0.000 0.276 348 R C -1.500 174.512 176.300 -0.479 0.000 0.979 348 R CA -0.723 55.060 56.100 -0.528 0.000 0.928 348 R CB 2.251 32.135 30.300 -0.694 0.000 1.191 348 R HN 0.443 nan 8.270 nan 0.000 0.471 349 V N 3.059 122.989 119.914 0.027 0.000 2.483 349 V HA 0.434 4.554 4.120 -0.000 0.000 0.297 349 V C -0.372 176.004 176.094 0.470 0.000 1.027 349 V CA -0.720 61.723 62.300 0.239 0.000 0.855 349 V CB 1.883 33.876 31.823 0.283 0.000 0.995 349 V HN 0.635 nan 8.190 nan 0.000 0.424 350 H N 2.877 122.168 119.070 0.369 0.000 2.572 350 H HA 0.405 4.961 4.556 -0.000 0.000 0.359 350 H C -0.557 174.915 175.328 0.240 0.000 1.134 350 H CA -0.667 55.592 56.048 0.353 0.000 1.187 350 H CB 2.660 32.642 29.762 0.365 0.000 1.597 350 H HN 0.652 nan 8.280 nan 0.000 0.524 351 Q N 2.304 122.257 119.800 0.255 0.000 2.364 351 Q HA 0.221 4.561 4.340 -0.000 0.000 0.267 351 Q C -1.007 174.980 176.000 -0.023 0.000 0.999 351 Q CA -0.334 55.458 55.803 -0.019 0.000 0.886 351 Q CB 0.647 29.371 28.738 -0.023 0.000 1.243 351 Q HN 0.448 nan 8.270 nan 0.000 0.415 352 L N 5.056 126.197 121.223 -0.135 0.000 2.295 352 L HA 0.453 4.792 4.340 -0.000 0.000 0.285 352 L C -0.453 176.367 176.870 -0.083 0.000 1.035 352 L CA -0.458 54.341 54.840 -0.069 0.000 0.806 352 L CB 0.978 43.004 42.059 -0.054 0.000 1.214 352 L HN 0.599 nan 8.230 nan 0.000 0.426 356 K N -0.890 119.540 120.400 0.049 0.000 2.218 356 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 356 K C 0.333 176.961 176.600 0.046 0.000 1.046 356 K CA 1.593 57.906 56.287 0.043 0.000 0.933 356 K CB -0.034 32.494 32.500 0.045 0.000 0.728 356 K HN 0.531 nan 8.250 nan 0.000 0.454 357 Q N -0.709 119.141 119.800 0.083 0.000 2.360 357 Q HA 0.099 4.439 4.340 -0.000 0.000 0.202 357 Q C 0.738 176.748 176.000 0.016 0.000 0.915 357 Q CA 0.811 56.680 55.803 0.110 0.000 0.943 357 Q CB 1.097 29.976 28.738 0.235 0.000 1.064 357 Q HN 0.586 nan 8.270 nan 0.000 0.511 358 G N 0.622 109.401 108.800 -0.035 0.000 2.149 358 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.235 358 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.235 358 G C -0.755 173.934 174.900 -0.351 0.000 1.018 358 G CA -0.116 44.885 45.100 -0.165 0.000 0.728 358 G HN 0.251 nan 8.290 nan 0.000 0.508 359 W N 0.440 121.723 121.300 -0.029 0.000 2.666 359 W HA 0.595 5.255 4.660 -0.000 0.000 0.334 359 W C -1.907 174.529 176.519 -0.139 0.000 1.051 359 W CA -2.540 54.769 57.345 -0.059 0.000 1.224 359 W CB 1.791 31.222 29.460 -0.049 0.000 1.405 359 W HN -0.014 nan 8.180 nan 0.000 0.513 360 P HA 0.183 nan 4.420 nan 0.000 0.280 360 P C -0.748 176.586 177.300 0.057 0.000 1.244 360 P CA -0.065 63.004 63.100 -0.051 0.000 0.784 360 P CB 1.303 32.929 31.700 -0.123 0.000 0.913 361 V N 1.551 121.493 119.914 0.046 0.000 2.581 361 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 361 V C -0.175 175.953 176.094 0.057 0.000 1.041 361 V CA -1.002 61.345 62.300 0.078 0.000 0.907 361 V CB 1.841 33.714 31.823 0.084 0.000 0.994 361 V HN 0.208 nan 8.190 nan 0.000 0.442 362 V N 3.868 123.841 119.914 0.099 0.000 2.498 362 V HA 0.648 4.768 4.120 -0.000 0.000 0.279 362 V C 1.084 177.074 176.094 -0.173 0.000 1.048 362 V CA 0.152 62.481 62.300 0.049 0.000 0.967 362 V CB 1.021 32.932 31.823 0.147 0.000 0.988 362 V HN 1.338 nan 8.190 nan 0.000 0.473 363 A N 6.872 129.618 122.820 -0.124 0.000 2.511 363 A HA 0.376 4.696 4.320 -0.000 0.000 0.242 363 A C -1.368 175.896 177.584 -0.535 0.000 1.069 363 A CA -0.794 51.094 52.037 -0.248 0.000 0.763 363 A CB -0.005 18.968 19.000 -0.045 0.000 1.001 363 A HN 0.729 nan 8.150 nan 0.000 0.498 364 P HA -0.059 nan 4.420 nan 0.000 0.219 364 P C 0.134 177.038 177.300 -0.659 0.000 1.150 364 P CA 1.279 63.526 63.100 -1.421 0.000 0.814 364 P CB 0.094 31.163 31.700 -1.052 0.000 0.787 365 H N -0.849 118.113 119.070 -0.179 0.000 2.533 365 H HA 0.256 4.812 4.556 -0.000 0.000 0.343 365 H C 0.751 175.810 175.328 -0.448 0.000 1.160 365 H CA -0.879 55.096 56.048 -0.123 0.000 1.218 365 H CB 1.052 30.759 29.762 -0.092 0.000 1.566 365 H HN 0.030 nan 8.280 nan 0.000 0.522 366 R N 0.970 121.270 120.500 -0.333 0.000 2.734 366 R HA -0.013 4.327 4.340 -0.000 0.000 0.266 366 R C -0.573 175.757 176.300 0.051 0.000 1.044 366 R CA -0.345 55.511 56.100 -0.407 0.000 1.128 366 R CB 0.179 30.432 30.300 -0.079 0.000 1.010 366 R HN 0.516 nan 8.270 nan 0.000 0.461 367 Y N 1.127 121.467 120.300 0.067 0.000 2.620 367 Y HA 0.203 4.753 4.550 -0.000 0.000 0.330 367 Y C 0.080 176.156 175.900 0.293 0.000 1.186 367 Y CA 0.482 58.701 58.100 0.200 0.000 1.467 367 Y CB 0.778 39.387 38.460 0.247 0.000 1.262 367 Y HN 0.783 nan 8.280 nan 0.000 0.550 368 A N 3.976 126.553 122.820 -0.405 0.000 2.568 368 A HA 0.493 4.813 4.320 -0.000 0.000 0.287 368 A C 1.125 178.334 177.584 -0.625 0.000 0.967 368 A CA 0.188 51.997 52.037 -0.379 0.000 1.004 368 A CB -0.694 18.290 19.000 -0.028 0.000 1.233 368 A HN 1.685 nan 8.150 nan 0.000 0.513 369 G N 0.459 108.515 108.800 -1.242 0.000 2.175 369 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 369 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 369 G C 0.110 174.929 174.900 -0.134 0.000 0.982 369 G CA 0.245 44.984 45.100 -0.600 0.000 0.641 369 G HN 1.004 nan 8.290 nan 0.000 0.527 370 E N 1.136 121.295 120.200 -0.070 0.000 2.409 370 E HA 0.488 4.838 4.350 -0.000 0.000 0.257 370 E C 0.244 176.964 176.600 0.200 0.000 1.150 370 E CA 0.398 56.855 56.400 0.094 0.000 0.942 370 E CB 0.817 30.584 29.700 0.112 0.000 0.979 370 E HN 0.753 nan 8.360 nan 0.000 0.447 371 K N 1.053 121.540 120.400 0.144 0.000 2.536 371 K HA 0.420 4.740 4.320 -0.000 0.000 0.269 371 K C -0.449 176.221 176.600 0.118 0.000 0.965 371 K CA -0.975 55.394 56.287 0.137 0.000 0.860 371 K CB 0.947 33.520 32.500 0.122 0.000 1.423 371 K HN 0.389 nan 8.250 nan 0.000 0.438 372 L N 1.506 122.798 121.223 0.114 0.000 2.461 372 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 372 L C 0.105 177.061 176.870 0.142 0.000 1.197 372 L CA 0.470 55.389 54.840 0.132 0.000 0.836 372 L CB 0.316 42.458 42.059 0.138 0.000 1.105 372 L HN 0.688 nan 8.230 nan 0.000 0.477 373 E N 1.130 121.414 120.200 0.141 0.000 2.433 373 E HA 0.303 4.653 4.350 -0.000 0.000 0.273 373 E C -1.282 175.327 176.600 0.014 0.000 0.950 373 E CA -1.142 55.324 56.400 0.110 0.000 0.796 373 E CB 2.031 31.768 29.700 0.060 0.000 1.330 373 E HN 0.321 nan 8.360 nan 0.000 0.455 374 K N 1.349 121.671 120.400 -0.131 0.000 2.379 374 K HA 0.266 4.586 4.320 -0.000 0.000 0.284 374 K C -1.181 175.263 176.600 -0.260 0.000 1.044 374 K CA -0.095 55.847 56.287 -0.575 0.000 0.974 374 K CB 0.524 32.749 32.500 -0.458 0.000 0.962 374 K HN 0.188 nan 8.250 nan 0.000 0.474 375 V N 5.492 125.261 119.914 -0.242 0.000 2.604 375 V HA 0.363 4.483 4.120 -0.000 0.000 0.305 375 V C -0.521 175.493 176.094 -0.134 0.000 1.043 375 V CA -0.785 61.425 62.300 -0.150 0.000 0.888 375 V CB 1.768 33.515 31.823 -0.126 0.000 0.995 375 V HN 0.906 nan 8.190 nan 0.000 0.429 376 K N 2.962 123.292 120.400 -0.117 0.000 2.352 376 K HA 0.580 4.900 4.320 -0.000 0.000 0.240 376 K C 0.716 177.282 176.600 -0.057 0.000 1.017 376 K CA -0.910 55.336 56.287 -0.068 0.000 0.851 376 K CB 2.300 34.773 32.500 -0.045 0.000 1.261 376 K HN 0.327 nan 8.250 nan 0.000 0.451 377 K N 0.699 121.104 120.400 0.008 0.000 2.089 377 K HA -0.210 4.109 4.320 -0.000 0.000 0.210 377 K C 1.814 178.460 176.600 0.077 0.000 1.048 377 K CA 2.509 58.852 56.287 0.094 0.000 0.926 377 K CB -0.331 32.218 32.500 0.081 0.000 0.714 377 K HN 0.729 nan 8.250 nan 0.000 0.448 378 S N 0.356 116.074 115.700 0.029 0.000 2.469 378 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 378 S C 1.154 175.749 174.600 -0.008 0.000 0.998 378 S CA 1.306 59.519 58.200 0.022 0.000 0.957 378 S CB -0.107 63.098 63.200 0.009 0.000 0.764 378 S HN 0.304 nan 8.310 nan 0.000 0.514 379 D N 1.266 121.638 120.400 -0.047 0.000 2.323 379 D HA 0.056 4.696 4.640 -0.000 0.000 0.209 379 D C 1.830 178.070 176.300 -0.100 0.000 0.973 379 D CA 1.112 55.065 54.000 -0.078 0.000 0.874 379 D CB 0.557 41.291 40.800 -0.110 0.000 0.930 379 D HN 0.610 nan 8.370 nan 0.000 0.521 380 V N -1.276 118.571 119.914 -0.112 0.000 3.548 380 V HA 0.234 4.354 4.120 -0.000 0.000 0.279 380 V C 0.954 177.062 176.094 0.024 0.000 1.446 380 V CA -0.518 61.712 62.300 -0.116 0.000 1.023 380 V CB -0.484 30.996 31.823 -0.572 0.000 0.820 380 V HN 0.020 nan 8.190 nan 0.000 0.438 381 I N 1.091 121.692 120.570 0.050 0.000 2.648 381 I HA 0.738 4.908 4.170 -0.000 0.000 0.284 381 I C 0.552 176.709 176.117 0.066 0.000 1.153 381 I CA 0.955 62.309 61.300 0.090 0.000 1.426 381 I CB 0.030 38.132 38.000 0.170 0.000 1.381 381 I HN 0.446 nan 8.210 nan 0.000 0.571 382 G N 4.325 113.176 108.800 0.086 0.000 2.302 382 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.276 382 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.276 382 G C -1.736 173.200 174.900 0.061 0.000 1.316 382 G CA -0.723 44.392 45.100 0.025 0.000 0.988 382 G HN 0.715 nan 8.290 nan 0.000 0.479 383 D N 0.072 120.431 120.400 -0.068 0.000 2.225 383 D HA 0.671 5.311 4.640 -0.000 0.000 0.249 383 D C -0.798 175.399 176.300 -0.173 0.000 1.052 383 D CA 0.562 54.554 54.000 -0.013 0.000 0.909 383 D CB 1.293 42.075 40.800 -0.030 0.000 1.186 383 D HN 0.343 nan 8.370 nan 0.000 0.431 384 Y N -0.045 120.262 120.300 0.011 0.000 2.553 384 Y HA 0.174 4.724 4.550 -0.000 0.000 0.347 384 Y C 0.391 176.308 175.900 0.029 0.000 1.019 384 Y CA -1.062 57.045 58.100 0.012 0.000 1.032 384 Y CB 1.707 40.199 38.460 0.053 0.000 1.284 384 Y HN 0.048 nan 8.280 nan 0.000 0.466 385 E N 2.487 122.804 120.200 0.194 0.000 2.259 385 E HA 0.236 4.586 4.350 -0.000 0.000 0.281 385 E C -1.310 175.450 176.600 0.266 0.000 1.037 385 E CA -0.496 56.046 56.400 0.237 0.000 0.854 385 E CB 1.803 31.722 29.700 0.365 0.000 1.051 385 E HN 0.417 nan 8.360 nan 0.000 0.409 386 L N 3.784 125.099 121.223 0.153 0.000 2.313 386 L HA 0.316 4.656 4.340 -0.000 0.000 0.283 386 L C -1.089 175.738 176.870 -0.071 0.000 1.013 386 L CA -0.755 54.117 54.840 0.055 0.000 0.816 386 L CB 1.727 43.807 42.059 0.035 0.000 1.236 386 L HN 0.176 nan 8.230 nan 0.000 0.419 387 V N 5.881 125.682 119.914 -0.190 0.000 2.417 387 V HA 0.533 4.652 4.120 -0.000 0.000 0.291 387 V C -0.012 175.795 176.094 -0.479 0.000 1.024 387 V CA -0.607 61.415 62.300 -0.464 0.000 0.861 387 V CB 1.548 32.854 31.823 -0.861 0.000 0.985 387 V HN 0.656 nan 8.190 nan 0.000 0.436 388 R N 3.695 123.943 120.500 -0.418 0.000 2.239 388 R HA 0.396 4.735 4.340 -0.000 0.000 0.332 388 R C 0.579 176.657 176.300 -0.370 0.000 0.988 388 R CA -0.537 55.367 56.100 -0.327 0.000 0.859 388 R CB 0.637 30.822 30.300 -0.193 0.000 1.148 388 R HN 0.731 nan 8.270 nan 0.000 0.482 389 H N 1.940 120.818 119.070 -0.320 0.000 2.495 389 H HA 0.013 4.569 4.556 -0.000 0.000 0.287 389 H C 1.379 176.586 175.328 -0.202 0.000 1.033 389 H CA 1.178 57.033 56.048 -0.321 0.000 1.307 389 H CB 0.455 29.945 29.762 -0.454 0.000 1.401 389 H HN 0.937 nan 8.280 nan 0.000 0.555 390 G N 1.103 109.873 108.800 -0.051 0.000 2.645 390 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 390 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 390 G C 0.464 175.325 174.900 -0.066 0.000 1.322 390 G CA 0.211 45.281 45.100 -0.049 0.000 0.898 390 G HN 0.303 nan 8.290 nan 0.000 0.573 391 K N 0.701 121.056 120.400 -0.075 0.000 2.520 391 K HA 0.168 4.488 4.320 -0.000 0.000 0.206 391 K C 0.409 176.956 176.600 -0.088 0.000 1.122 391 K CA 0.717 56.941 56.287 -0.104 0.000 1.045 391 K CB 0.280 32.710 32.500 -0.118 0.000 0.932 391 K HN 0.771 nan 8.250 nan 0.000 0.571 392 D N -0.017 120.348 120.400 -0.060 0.000 2.354 392 D HA 0.119 4.759 4.640 -0.000 0.000 0.247 392 D C 0.337 176.632 176.300 -0.007 0.000 1.138 392 D CA -0.353 53.628 54.000 -0.032 0.000 0.958 392 D CB 1.100 41.885 40.800 -0.025 0.000 1.144 392 D HN -0.081 nan 8.370 nan 0.000 0.458 393 I N 0.478 121.066 120.570 0.030 0.000 2.297 393 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 393 I C 0.177 176.317 176.117 0.038 0.000 1.033 393 I CA -0.268 61.067 61.300 0.058 0.000 1.253 393 I CB 0.771 38.830 38.000 0.098 0.000 1.396 393 I HN 0.246 nan 8.210 nan 0.000 0.476 394 S N 4.160 119.880 115.700 0.032 0.000 2.548 394 S HA 0.632 5.102 4.470 -0.000 0.000 0.276 394 S C 0.406 175.024 174.600 0.029 0.000 1.129 394 S CA -0.338 57.876 58.200 0.022 0.000 0.931 394 S CB 1.846 65.048 63.200 0.003 0.000 1.068 394 S HN 0.647 nan 8.310 nan 0.000 0.480 395 A N 2.749 125.585 122.820 0.025 0.000 2.218 395 A HA 0.255 4.575 4.320 -0.000 0.000 0.209 395 A C 0.264 177.856 177.584 0.014 0.000 1.168 395 A CA 0.210 52.263 52.037 0.026 0.000 0.804 395 A CB -0.405 18.609 19.000 0.022 0.000 0.834 395 A HN 0.780 nan 8.150 nan 0.000 0.482 396 D N 0.263 120.666 120.400 0.005 0.000 2.455 396 D HA 0.212 4.852 4.640 -0.000 0.000 0.241 396 D C -0.099 176.195 176.300 -0.010 0.000 1.138 396 D CA 0.579 54.576 54.000 -0.005 0.000 0.877 396 D CB 0.535 41.326 40.800 -0.015 0.000 1.187 396 D HN 0.306 nan 8.370 nan 0.000 0.451 397 I N 2.826 123.387 120.570 -0.016 0.000 2.337 397 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 397 I C 0.753 176.843 176.117 -0.044 0.000 1.046 397 I CA -0.414 60.869 61.300 -0.028 0.000 1.324 397 I CB 0.448 38.429 38.000 -0.030 0.000 1.409 397 I HN -0.066 nan 8.210 nan 0.000 0.494 398 K N 6.580 126.943 120.400 -0.061 0.000 2.276 398 K HA 0.257 4.577 4.320 -0.000 0.000 0.285 398 K C -0.319 176.215 176.600 -0.110 0.000 1.062 398 K CA -0.628 55.599 56.287 -0.099 0.000 0.918 398 K CB 0.972 33.377 32.500 -0.159 0.000 1.055 398 K HN 0.426 nan 8.250 nan 0.000 0.477 399 E N 1.815 121.960 120.200 -0.091 0.000 2.313 399 E HA 0.032 4.382 4.350 -0.000 0.000 0.276 399 E C 0.027 176.562 176.600 -0.108 0.000 1.031 399 E CA -0.181 56.173 56.400 -0.078 0.000 0.857 399 E CB 1.403 31.078 29.700 -0.041 0.000 1.040 399 E HN 0.650 nan 8.360 nan 0.000 0.408 400 S N 2.769 118.404 115.700 -0.109 0.000 2.579 400 S HA 0.278 4.748 4.470 -0.000 0.000 0.275 400 S C 0.034 174.629 174.600 -0.009 0.000 1.345 400 S CA -0.360 57.788 58.200 -0.088 0.000 1.031 400 S CB 1.125 64.324 63.200 -0.002 0.000 0.892 400 S HN 0.315 nan 8.310 nan 0.000 0.529 401 K N 0.974 121.374 120.400 0.000 0.000 2.385 401 K HA 0.376 4.696 4.320 -0.000 0.000 0.248 401 K C -0.838 175.792 176.600 0.050 0.000 0.955 401 K CA -0.740 55.558 56.287 0.018 0.000 0.816 401 K CB 1.848 34.346 32.500 -0.005 0.000 1.250 401 K HN 0.693 nan 8.250 nan 0.000 0.434 402 E N 2.410 122.640 120.200 0.051 0.000 2.259 402 E HA 0.284 4.633 4.350 -0.000 0.000 0.281 402 E C -0.251 176.390 176.600 0.069 0.000 1.027 402 E CA -0.334 56.107 56.400 0.068 0.000 0.838 402 E CB 0.847 30.578 29.700 0.052 0.000 1.066 402 E HN 0.402 nan 8.360 nan 0.000 0.401 403 I N -0.929 119.702 120.570 0.102 0.000 3.145 403 I HA 0.640 4.810 4.170 -0.000 0.000 0.313 403 I C -0.796 175.397 176.117 0.125 0.000 1.122 403 I CA -1.346 60.011 61.300 0.096 0.000 0.987 403 I CB 2.258 40.309 38.000 0.085 0.000 1.236 403 I HN 0.300 nan 8.210 nan 0.000 0.453 404 R N 3.099 123.655 120.500 0.093 0.000 2.513 404 R HA 0.598 4.938 4.340 -0.000 0.000 0.301 404 R C -1.793 174.526 176.300 0.032 0.000 0.968 404 R CA -0.693 55.467 56.100 0.099 0.000 0.872 404 R CB 1.763 32.111 30.300 0.080 0.000 1.177 404 R HN 0.792 nan 8.270 nan 0.000 0.444 405 L N 5.162 126.357 121.223 -0.047 0.000 2.312 405 L HA 0.288 4.628 4.340 -0.000 0.000 0.287 405 L C -0.035 176.862 176.870 0.046 0.000 1.091 405 L CA -0.517 54.085 54.840 -0.397 0.000 0.846 405 L CB 0.500 41.900 42.059 -1.099 0.000 1.219 405 L HN 0.581 nan 8.230 nan 0.000 0.439 406 N N 2.383 121.280 118.700 0.328 0.000 2.503 406 N HA -0.017 4.723 4.740 -0.000 0.000 0.267 406 N C 0.766 176.555 175.510 0.466 0.000 1.214 406 N CA -0.166 53.083 53.050 0.332 0.000 0.959 406 N CB 1.546 40.172 38.487 0.232 0.000 1.142 406 N HN 0.567 nan 8.380 nan 0.000 0.455 407 Q N 1.630 121.598 119.800 0.281 0.000 2.234 407 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 407 Q C 1.080 177.147 176.000 0.112 0.000 0.980 407 Q CA 1.500 57.435 55.803 0.220 0.000 0.869 407 Q CB -0.054 28.761 28.738 0.128 0.000 0.912 407 Q HN 0.693 nan 8.270 nan 0.000 0.436 408 N N -1.964 116.794 118.700 0.097 0.000 2.449 408 N HA 0.049 4.789 4.740 -0.000 0.000 0.191 408 N C 0.831 176.307 175.510 -0.057 0.000 1.161 408 N CA 0.410 53.469 53.050 0.015 0.000 0.863 408 N CB 0.435 38.939 38.487 0.027 0.000 0.980 408 N HN 0.297 nan 8.380 nan 0.000 0.458 409 G N 0.568 109.310 108.800 -0.096 0.000 2.176 409 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.253 409 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.253 409 G C -0.223 174.620 174.900 -0.094 0.000 0.979 409 G CA -0.090 44.747 45.100 -0.439 0.000 0.641 409 G HN 0.398 nan 8.290 nan 0.000 0.530 410 K N 0.074 120.567 120.400 0.155 0.000 2.118 410 K HA 0.658 4.978 4.320 -0.000 0.000 0.267 410 K C 0.234 177.030 176.600 0.326 0.000 0.991 410 K CA -0.608 55.796 56.287 0.194 0.000 0.916 410 K CB 1.450 34.019 32.500 0.115 0.000 1.041 410 K HN 0.235 nan 8.250 nan 0.000 0.455 411 I N 2.256 122.971 120.570 0.242 0.000 2.359 411 I HA 0.172 4.342 4.170 -0.000 0.000 0.294 411 I C 0.504 176.680 176.117 0.098 0.000 0.987 411 I CA -0.369 61.024 61.300 0.155 0.000 1.225 411 I CB 1.562 39.623 38.000 0.101 0.000 1.366 411 I HN 0.723 nan 8.210 nan 0.000 0.466 412 T N 1.447 116.049 114.554 0.080 0.000 2.888 412 T HA 0.918 5.268 4.350 -0.000 0.000 0.288 412 T C 0.217 174.948 174.700 0.052 0.000 1.063 412 T CA -0.112 62.025 62.100 0.062 0.000 1.010 412 T CB 2.015 70.921 68.868 0.063 0.000 1.214 412 T HN 1.046 nan 8.240 nan 0.000 0.533 413 G N 0.632 109.457 108.800 0.042 0.000 2.601 413 G HA2 0.152 4.112 3.960 -0.000 0.000 0.224 413 G HA3 0.152 4.112 3.960 -0.000 0.000 0.224 413 G C 1.107 176.024 174.900 0.028 0.000 1.171 413 G CA 0.542 45.664 45.100 0.037 0.000 1.009 413 G HN 1.658 nan 8.290 nan 0.000 0.589 414 A N -0.361 122.475 122.820 0.027 0.000 2.019 414 A HA 0.454 4.774 4.320 -0.000 0.000 0.219 414 A C 1.559 179.149 177.584 0.009 0.000 1.164 414 A CA 3.646 55.692 52.037 0.015 0.000 0.644 414 A CB -0.889 18.117 19.000 0.010 0.000 0.805 414 A HN 2.392 nan 8.150 nan 0.000 0.449 415 V N -5.813 114.110 119.914 0.014 0.000 3.078 415 V HA 0.881 5.001 4.120 -0.000 0.000 0.311 415 V C -0.388 175.721 176.094 0.024 0.000 1.138 415 V CA -0.847 61.460 62.300 0.012 0.000 1.007 415 V CB 1.291 33.113 31.823 -0.001 0.000 1.045 415 V HN 0.763 nan 8.190 nan 0.000 0.432 416 A N 0.731 123.567 122.820 0.027 0.000 2.320 416 A HA 1.095 5.414 4.320 -0.000 0.000 0.334 416 A C 0.382 177.993 177.584 0.044 0.000 1.147 416 A CA 0.031 52.091 52.037 0.038 0.000 0.820 416 A CB 1.271 20.291 19.000 0.034 0.000 1.218 416 A HN 2.625 nan 8.150 nan 0.000 0.482 417 G N -0.666 108.170 108.800 0.060 0.000 2.336 417 G HA2 0.613 4.572 3.960 -0.000 0.000 0.286 417 G HA3 0.613 4.572 3.960 -0.000 0.000 0.286 417 G C -0.558 174.399 174.900 0.094 0.000 1.269 417 G CA 0.379 45.520 45.100 0.068 0.000 0.873 417 G HN 1.798 nan 8.290 nan 0.000 0.494 418 T N -1.958 112.657 114.554 0.102 0.000 2.883 418 T HA 0.820 5.170 4.350 -0.000 0.000 0.296 418 T C -0.992 173.813 174.700 0.176 0.000 1.117 418 T CA -0.278 61.889 62.100 0.111 0.000 1.006 418 T CB 2.501 71.380 68.868 0.019 0.000 1.191 418 T HN 2.003 nan 8.240 nan 0.000 0.508 419 W N 0.799 122.074 121.300 -0.042 0.000 3.137 419 W HA 0.738 5.398 4.660 -0.000 0.000 0.324 419 W C -2.210 174.290 176.519 -0.032 0.000 1.253 419 W CA -1.173 56.130 57.345 -0.070 0.000 1.183 419 W CB 1.227 30.612 29.460 -0.125 0.000 1.424 419 W HN 1.156 nan 8.180 nan 0.000 0.566 420 K N 1.393 121.741 120.400 -0.086 0.000 2.568 420 K HA 0.375 4.695 4.320 -0.000 0.000 0.273 420 K C -0.918 175.753 176.600 0.118 0.000 0.951 420 K CA -0.871 55.209 56.287 -0.346 0.000 0.854 420 K CB 1.866 34.197 32.500 -0.281 0.000 1.424 420 K HN 0.398 nan 8.250 nan 0.000 0.427 421 N N 0.924 119.692 118.700 0.113 0.000 2.518 421 N HA 0.121 4.861 4.740 -0.000 0.000 0.266 421 N C -0.841 174.741 175.510 0.120 0.000 1.196 421 N CA 0.366 53.567 53.050 0.251 0.000 0.947 421 N CB 1.498 40.090 38.487 0.175 0.000 1.098 421 N HN 0.627 nan 8.380 nan 0.000 0.450 422 T N -0.247 114.396 114.554 0.149 0.000 2.923 422 T HA 0.534 4.884 4.350 -0.000 0.000 0.311 422 T C 0.237 175.005 174.700 0.114 0.000 1.183 422 T CA 0.440 62.596 62.100 0.093 0.000 1.020 422 T CB 1.037 69.944 68.868 0.065 0.000 1.165 422 T HN 0.801 nan 8.240 nan 0.000 0.482 423 G N 3.381 112.238 108.800 0.095 0.000 2.575 423 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.267 423 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.267 423 G C 0.439 175.436 174.900 0.161 0.000 1.264 423 G CA 1.163 46.336 45.100 0.121 0.000 0.935 423 G HN 1.142 nan 8.290 nan 0.000 0.568 424 H N 1.522 120.637 119.070 0.075 0.000 2.395 424 H HA 0.073 4.629 4.556 -0.000 0.000 0.299 424 H C 1.875 177.265 175.328 0.105 0.000 1.070 424 H CA 2.364 58.458 56.048 0.076 0.000 1.356 424 H CB 0.093 29.895 29.762 0.067 0.000 1.401 424 H HN 0.707 nan 8.280 nan 0.000 0.524 425 N N -1.625 117.197 118.700 0.204 0.000 2.297 425 N HA 0.074 4.814 4.740 -0.000 0.000 0.244 425 N C -1.081 174.627 175.510 0.330 0.000 1.412 425 N CA -0.380 52.807 53.050 0.228 0.000 0.837 425 N CB 0.088 38.696 38.487 0.201 0.000 1.336 425 N HN 0.022 nan 8.380 nan 0.000 0.508 426 K N 0.431 120.988 120.400 0.262 0.000 2.106 426 K HA 0.554 4.874 4.320 -0.000 0.000 0.246 426 K C -0.817 175.895 176.600 0.187 0.000 0.987 426 K CA -0.820 55.573 56.287 0.177 0.000 0.904 426 K CB 1.991 34.559 32.500 0.113 0.000 1.071 426 K HN 0.147 nan 8.250 nan 0.000 0.453 427 I N 0.349 120.904 120.570 -0.024 0.000 2.689 427 I HA 0.226 4.396 4.170 -0.000 0.000 0.299 427 I C -1.239 174.855 176.117 -0.039 0.000 1.059 427 I CA -0.541 60.706 61.300 -0.088 0.000 1.055 427 I CB 1.917 39.535 38.000 -0.637 0.000 1.243 427 I HN 0.633 nan 8.210 nan 0.000 0.425 428 E N 6.931 127.144 120.200 0.022 0.000 2.199 428 E HA 0.535 4.885 4.350 -0.000 0.000 0.265 428 E C -1.953 174.673 176.600 0.043 0.000 0.882 428 E CA -0.682 55.734 56.400 0.027 0.000 0.759 428 E CB 1.761 31.478 29.700 0.029 0.000 1.148 428 E HN 0.465 nan 8.360 nan 0.000 0.412 429 L N 3.357 124.613 121.223 0.056 0.000 2.354 429 L HA 0.512 4.852 4.340 -0.000 0.000 0.269 429 L C -0.473 176.490 176.870 0.155 0.000 1.005 429 L CA -0.675 54.212 54.840 0.078 0.000 0.819 429 L CB 1.822 43.859 42.059 -0.037 0.000 1.311 429 L HN 0.354 nan 8.230 nan 0.000 0.423 430 K N 3.871 124.347 120.400 0.126 0.000 2.483 430 K HA 0.754 5.074 4.320 -0.000 0.000 0.256 430 K C -1.352 175.324 176.600 0.128 0.000 0.961 430 K CA -0.253 56.111 56.287 0.128 0.000 0.873 430 K CB 1.587 34.126 32.500 0.066 0.000 1.107 430 K HN 0.438 nan 8.250 nan 0.000 0.432 431 I N 1.383 122.068 120.570 0.192 0.000 2.722 431 I HA 0.147 4.317 4.170 -0.000 0.000 0.295 431 I C -0.678 175.535 176.117 0.160 0.000 1.161 431 I CA -0.915 60.467 61.300 0.137 0.000 1.032 431 I CB 2.168 40.206 38.000 0.063 0.000 1.244 431 I HN 0.526 nan 8.210 nan 0.000 0.421 432 D N 4.680 125.133 120.400 0.087 0.000 2.692 432 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 432 D C 1.171 177.503 176.300 0.053 0.000 1.172 432 D CA 1.885 55.924 54.000 0.065 0.000 0.636 432 D CB -0.925 39.914 40.800 0.066 0.000 1.028 432 D HN 1.170 nan 8.370 nan 0.000 0.419 433 G N -0.895 107.929 108.800 0.040 0.000 2.189 433 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.267 433 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.267 433 G C 0.375 175.269 174.900 -0.010 0.000 0.975 433 G CA 0.955 46.062 45.100 0.012 0.000 0.644 433 G HN 0.536 nan 8.290 nan 0.000 0.537 434 K N -0.068 120.335 120.400 0.004 0.000 2.267 434 K HA 0.614 4.934 4.320 -0.000 0.000 0.246 434 K C -0.575 175.960 176.600 -0.109 0.000 0.954 434 K CA -0.545 55.676 56.287 -0.110 0.000 0.824 434 K CB 1.641 34.001 32.500 -0.235 0.000 1.167 434 K HN 0.044 nan 8.250 nan 0.000 0.431 435 T N 2.018 116.441 114.554 -0.219 0.000 2.771 435 T HA 0.349 4.699 4.350 -0.000 0.000 0.281 435 T C -1.115 173.419 174.700 -0.276 0.000 0.982 435 T CA -0.432 61.589 62.100 -0.131 0.000 0.978 435 T CB 0.105 68.925 68.868 -0.081 0.000 0.930 435 T HN 0.246 nan 8.240 nan 0.000 0.447 436 Y N 1.733 122.015 120.300 -0.030 0.000 2.331 436 Y HA 0.374 4.924 4.550 -0.000 0.000 0.338 436 Y C 0.501 176.382 175.900 -0.032 0.000 0.992 436 Y CA -1.030 57.052 58.100 -0.030 0.000 1.121 436 Y CB 1.141 39.585 38.460 -0.026 0.000 1.184 436 Y HN 0.528 nan 8.280 nan 0.000 0.469 437 D N 2.364 122.823 120.400 0.099 0.000 2.308 437 D HA 0.560 5.200 4.640 -0.000 0.000 0.242 437 D C 0.031 176.374 176.300 0.071 0.000 1.059 437 D CA -0.025 54.013 54.000 0.064 0.000 0.830 437 D CB 2.201 43.032 40.800 0.052 0.000 1.161 437 D HN 0.838 nan 8.370 nan 0.000 0.494 438 G N 0.142 108.957 108.800 0.025 0.000 2.815 438 G HA2 0.605 4.565 3.960 -0.000 0.000 0.305 438 G HA3 0.605 4.565 3.960 -0.000 0.000 0.305 438 G C -1.457 173.425 174.900 -0.029 0.000 1.277 438 G CA -0.417 44.691 45.100 0.014 0.000 0.795 438 G HN 0.304 nan 8.290 nan 0.000 0.528 439 V N -0.001 119.889 119.914 -0.040 0.000 2.760 439 V HA 0.515 4.635 4.120 -0.000 0.000 0.309 439 V C -1.244 174.840 176.094 -0.018 0.000 1.077 439 V CA -0.682 61.618 62.300 -0.000 0.000 0.910 439 V CB 1.732 33.587 31.823 0.052 0.000 1.008 439 V HN 0.556 nan 8.190 nan 0.000 0.424 440 F N 4.338 124.362 119.950 0.123 0.000 2.399 440 F HA 0.738 5.264 4.527 -0.000 0.000 0.342 440 F C -0.045 175.814 175.800 0.099 0.000 1.106 440 F CA -0.363 57.718 58.000 0.135 0.000 1.196 440 F CB 1.432 40.505 39.000 0.122 0.000 1.163 440 F HN 0.342 nan 8.300 nan 0.000 0.547 441 L N 3.863 125.268 121.223 0.303 0.000 2.543 441 L HA 0.443 4.783 4.340 -0.000 0.000 0.265 441 L C -0.881 176.086 176.870 0.161 0.000 0.945 441 L CA -0.589 54.362 54.840 0.186 0.000 0.869 441 L CB 1.642 43.773 42.059 0.119 0.000 1.294 441 L HN 0.513 nan 8.230 nan 0.000 0.405 442 R N 3.771 124.349 120.500 0.131 0.000 2.438 442 R HA 0.475 4.815 4.340 -0.000 0.000 0.287 442 R C -0.736 175.626 176.300 0.103 0.000 1.077 442 R CA -0.190 55.971 56.100 0.101 0.000 1.034 442 R CB 0.777 31.123 30.300 0.076 0.000 0.993 442 R HN 0.638 nan 8.270 nan 0.000 0.459 443 Q N 1.315 121.170 119.800 0.092 0.000 2.544 443 Q HA 0.228 4.568 4.340 -0.000 0.000 0.291 443 Q C -1.253 174.809 176.000 0.104 0.000 1.068 443 Q CA -0.806 55.066 55.803 0.116 0.000 0.785 443 Q CB 2.487 31.312 28.738 0.145 0.000 1.481 443 Q HN 0.586 nan 8.270 nan 0.000 0.430 444 W N 2.326 123.584 121.300 -0.071 0.000 2.322 444 W HA 0.219 4.879 4.660 -0.000 0.000 0.307 444 W C -1.038 175.329 176.519 -0.253 0.000 1.220 444 W CA 0.129 57.409 57.345 -0.108 0.000 1.210 444 W CB 1.054 30.492 29.460 -0.035 0.000 1.223 444 W HN 0.655 nan 8.180 nan 0.000 0.511 445 D N 4.448 124.266 120.400 -0.971 0.000 2.392 445 D HA 0.395 5.035 4.640 -0.000 0.000 0.228 445 D C 0.928 176.604 176.300 -1.040 0.000 1.074 445 D CA -0.025 53.368 54.000 -1.011 0.000 0.838 445 D CB 1.775 42.063 40.800 -0.854 0.000 1.067 445 D HN 0.378 nan 8.370 nan 0.000 0.511 446 A N 4.144 126.626 122.820 -0.564 0.000 1.877 446 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 446 A C 2.196 179.667 177.584 -0.190 0.000 1.186 446 A CA 1.817 53.740 52.037 -0.191 0.000 0.620 446 A CB -0.941 18.129 19.000 0.116 0.000 0.822 446 A HN 0.690 nan 8.150 nan 0.000 0.443 447 A N 0.314 123.029 122.820 -0.176 0.000 1.869 447 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 447 A C 2.397 179.890 177.584 -0.152 0.000 1.203 447 A CA 2.913 54.882 52.037 -0.113 0.000 0.638 447 A CB -1.035 17.922 19.000 -0.072 0.000 0.831 447 A HN 1.179 nan 8.150 nan 0.000 0.450 448 S N -2.083 113.464 115.700 -0.255 0.000 2.556 448 S HA 0.423 4.893 4.470 -0.000 0.000 0.216 448 S C 0.675 175.088 174.600 -0.312 0.000 0.970 448 S CA 1.514 59.569 58.200 -0.241 0.000 0.912 448 S CB -0.327 62.728 63.200 -0.242 0.000 0.790 448 S HN 1.824 nan 8.310 nan 0.000 0.504 449 E N -0.802 119.124 120.200 -0.457 0.000 2.269 449 E HA -0.015 4.335 4.350 -0.000 0.000 0.223 449 E C 0.150 176.325 176.600 -0.708 0.000 1.244 449 E CA 1.511 57.584 56.400 -0.544 0.000 0.713 449 E CB -2.752 26.926 29.700 -0.037 0.000 1.178 449 E HN 1.533 nan 8.360 nan 0.000 0.370 450 R N 0.030 119.918 120.500 -1.021 0.000 2.739 450 R HA 0.782 5.122 4.340 -0.000 0.000 0.271 450 R C -0.051 175.944 176.300 -0.509 0.000 1.010 450 R CA -0.224 55.551 56.100 -0.541 0.000 0.897 450 R CB 0.772 30.897 30.300 -0.292 0.000 1.236 450 R HN 0.487 nan 8.270 nan 0.000 0.466 451 K N 0.974 121.302 120.400 -0.120 0.000 2.326 451 K HA 0.518 4.838 4.320 -0.000 0.000 0.275 451 K C 0.283 176.812 176.600 -0.120 0.000 1.018 451 K CA -0.051 56.216 56.287 -0.033 0.000 0.962 451 K CB 1.263 33.809 32.500 0.076 0.000 0.953 451 K HN 0.628 nan 8.250 nan 0.000 0.475 455 F N -1.099 118.838 119.950 -0.022 0.000 2.599 455 F HA 0.919 5.446 4.527 -0.000 0.000 0.311 455 F C -0.598 175.099 175.800 -0.172 0.000 1.076 455 F CA -1.085 56.773 58.000 -0.237 0.000 0.937 455 F CB 1.909 40.522 39.000 -0.646 0.000 1.282 455 F HN 0.839 nan 8.300 nan 0.000 0.460 456 S N 1.482 117.239 115.700 0.096 0.000 2.619 456 S HA 0.885 5.355 4.470 -0.000 0.000 0.280 456 S C -1.256 173.453 174.600 0.182 0.000 1.150 456 S CA 0.064 58.339 58.200 0.125 0.000 0.978 456 S CB 0.910 64.063 63.200 -0.078 0.000 1.041 456 S HN 1.500 nan 8.310 nan 0.000 0.485 457 A N 4.144 127.118 122.820 0.257 0.000 2.566 457 A HA 0.918 5.238 4.320 -0.000 0.000 0.292 457 A C -1.807 175.932 177.584 0.259 0.000 1.112 457 A CA -0.652 51.509 52.037 0.207 0.000 0.707 457 A CB 1.278 20.382 19.000 0.174 0.000 1.302 457 A HN 0.769 nan 8.150 nan 0.000 0.409 458 L N 1.018 122.371 121.223 0.218 0.000 2.401 458 L HA 0.590 4.930 4.340 -0.000 0.000 0.266 458 L C 0.431 177.284 176.870 -0.028 0.000 0.991 458 L CA -0.681 54.237 54.840 0.130 0.000 0.818 458 L CB 2.563 44.620 42.059 -0.002 0.000 1.321 458 L HN 0.923 nan 8.230 nan 0.000 0.413 459 S N 0.860 116.403 115.700 -0.261 0.000 2.672 459 S HA 0.390 4.860 4.470 -0.000 0.000 0.276 459 S C 0.784 175.181 174.600 -0.338 0.000 1.207 459 S CA -0.676 57.220 58.200 -0.507 0.000 1.002 459 S CB 1.817 64.530 63.200 -0.811 0.000 0.998 459 S HN 0.726 nan 8.310 nan 0.000 0.542 460 R N 0.242 120.566 120.500 -0.293 0.000 2.152 460 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 460 R C 1.208 177.348 176.300 -0.266 0.000 1.117 460 R CA 1.538 57.487 56.100 -0.253 0.000 0.981 460 R CB -0.350 29.846 30.300 -0.173 0.000 0.870 460 R HN 0.779 nan 8.270 nan 0.000 0.451 461 E N -1.048 119.003 120.200 -0.248 0.000 2.472 461 E HA 0.031 4.381 4.350 -0.000 0.000 0.200 461 E C 0.889 177.363 176.600 -0.211 0.000 1.046 461 E CA 0.917 57.199 56.400 -0.197 0.000 0.871 461 E CB 0.290 29.890 29.700 -0.167 0.000 0.806 461 E HN 0.580 nan 8.360 nan 0.000 0.533 462 G N 1.318 109.956 108.800 -0.270 0.000 2.131 462 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.223 462 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.223 462 G C -0.427 174.348 174.900 -0.208 0.000 0.990 462 G CA 0.196 45.121 45.100 -0.292 0.000 0.671 462 G HN 0.399 nan 8.290 nan 0.000 0.521 463 D N 0.112 120.434 120.400 -0.131 0.000 2.198 463 D HA 0.700 5.340 4.640 -0.000 0.000 0.247 463 D C 0.174 176.525 176.300 0.086 0.000 1.010 463 D CA 0.020 53.999 54.000 -0.035 0.000 0.880 463 D CB 2.047 42.855 40.800 0.012 0.000 1.209 463 D HN 0.779 nan 8.370 nan 0.000 0.451 464 A N 1.250 124.093 122.820 0.038 0.000 2.324 464 A HA 0.574 4.894 4.320 -0.000 0.000 0.330 464 A C -0.084 177.532 177.584 0.054 0.000 1.165 464 A CA -0.742 51.337 52.037 0.070 0.000 0.813 464 A CB 1.368 20.323 19.000 -0.075 0.000 1.197 464 A HN 0.665 nan 8.150 nan 0.000 0.484 465 V N -1.582 118.377 119.914 0.074 0.000 2.604 465 V HA 0.836 4.956 4.120 -0.000 0.000 0.305 465 V C -1.376 174.876 176.094 0.263 0.000 1.043 465 V CA -0.884 61.411 62.300 -0.008 0.000 0.888 465 V CB 1.371 33.058 31.823 -0.227 0.000 0.995 465 V HN 0.801 nan 8.190 nan 0.000 0.429 466 W N 2.081 123.303 121.300 -0.130 0.000 2.702 466 W HA 0.870 5.530 4.660 -0.000 0.000 0.331 466 W C 0.320 176.556 176.519 -0.471 0.000 1.049 466 W CA -0.919 56.285 57.345 -0.234 0.000 1.230 466 W CB 2.403 31.795 29.460 -0.113 0.000 1.408 466 W HN 1.061 nan 8.180 nan 0.000 0.492 467 G N 0.887 109.127 108.800 -0.932 0.000 2.495 467 G HA2 0.536 4.496 3.960 -0.000 0.000 0.318 467 G HA3 0.536 4.496 3.960 -0.000 0.000 0.318 467 G C -1.398 173.240 174.900 -0.437 0.000 1.257 467 G CA -0.596 43.880 45.100 -1.041 0.000 0.962 467 G HN 0.268 nan 8.290 nan 0.000 0.483 468 S N 0.128 115.775 115.700 -0.087 0.000 2.614 468 S HA 0.597 5.067 4.470 -0.000 0.000 0.288 468 S C 0.315 174.860 174.600 -0.092 0.000 1.137 468 S CA -0.504 57.605 58.200 -0.153 0.000 0.992 468 S CB 1.056 63.901 63.200 -0.593 0.000 1.026 468 S HN 1.324 nan 8.310 nan 0.000 0.486 469 S N 4.729 120.292 115.700 -0.229 0.000 2.572 469 S HA 0.505 4.974 4.470 -0.000 0.000 0.279 469 S C 0.141 174.538 174.600 -0.338 0.000 1.341 469 S CA -0.470 57.380 58.200 -0.582 0.000 1.043 469 S CB 0.170 62.989 63.200 -0.634 0.000 0.887 469 S HN 0.527 nan 8.310 nan 0.000 0.516 470 L N 0.000 121.032 121.223 -0.318 0.000 2.949 470 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 470 L CA 0.000 54.727 54.840 -0.189 0.000 0.813 470 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 470 L HN 0.000 nan 8.230 nan 0.000 0.502