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 1q45_1_B DATA FIRST_RESID 9 DATA SEQUENCE NETLFSSYKM GRFDLSHRVV LAPMTRCRAL NGVPNAALAE YYAQRTTPGG DATA SEQUENCE FLISEGTMVS PGSAGFPHVP GIYSDEQVEA WKQVVEAVHA KGGFIFCQLW DATA SEQUENCE HVGRASHAVY QPNGGSPISS TNKPISENRW RVLLPDGSHV KYPKPRALEA DATA SEQUENCE SEIPRVVEDY CLSALNAIRA GFDGIEIHGA HGYLIDQFLK DGINDRTDQY DATA SEQUENCE GGSIANRCRF LKQVVEGVVS AIGASKVGVR VSPAIDHLDA TDSDPLSLGL DATA SEQUENCE AVVGMLNKLQ GVNGSKLAYL HVTQPRYHAY XXXXXXXXXX DEEEAKLMKS DATA SEQUENCE LRMAYNGTFM SSGGFNKELG MQAVQQGDAD LVSYGRLFIA NPDLVSRFKI DATA SEQUENCE DGELNKYNRK TFYTQDPVVG YTDYPFL 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.533 175.510 0.038 0.000 1.280 9 N CA 0.000 53.069 53.050 0.031 0.000 0.885 9 N CB 0.000 38.507 38.487 0.034 0.000 1.341 10 E N 0.968 121.188 120.200 0.033 0.000 2.366 10 E HA 0.510 4.860 4.350 0.000 0.000 0.266 10 E C 0.287 176.892 176.600 0.009 0.000 1.051 10 E CA 0.358 56.779 56.400 0.037 0.000 0.884 10 E CB 1.368 31.092 29.700 0.040 0.000 1.006 10 E HN 0.680 nan 8.360 nan 0.000 0.417 11 T N -1.623 112.929 114.554 -0.003 0.000 2.716 11 T HA 0.285 4.635 4.350 0.000 0.000 0.286 11 T C 0.983 175.579 174.700 -0.174 0.000 1.052 11 T CA -0.862 61.180 62.100 -0.097 0.000 1.024 11 T CB 0.235 69.055 68.868 -0.080 0.000 1.349 11 T HN 0.359 nan 8.240 nan 0.000 0.525 12 L N -0.518 120.454 121.223 -0.418 0.000 2.261 12 L HA 0.008 4.349 4.340 0.000 0.000 0.216 12 L C 1.473 178.142 176.870 -0.334 0.000 1.114 12 L CA 1.505 56.063 54.840 -0.470 0.000 0.777 12 L CB -0.574 41.047 42.059 -0.730 0.000 0.910 12 L HN 0.563 nan 8.230 nan 0.000 0.440 13 F N -1.379 118.632 119.950 0.101 0.000 2.727 13 F HA 0.145 4.672 4.527 0.000 0.000 0.302 13 F C 1.349 177.232 175.800 0.138 0.000 1.097 13 F CA -0.618 57.454 58.000 0.120 0.000 1.330 13 F CB -0.639 38.401 39.000 0.067 0.000 1.084 13 F HN -0.181 nan 8.300 nan 0.000 0.578 14 S N 0.586 116.412 115.700 0.209 0.000 2.565 14 S HA 0.275 4.746 4.470 0.000 0.000 0.276 14 S C 0.587 175.307 174.600 0.200 0.000 1.326 14 S CA -0.740 57.569 58.200 0.181 0.000 1.045 14 S CB 0.815 64.092 63.200 0.128 0.000 0.918 14 S HN 0.348 nan 8.310 nan 0.000 0.505 15 S N 1.828 117.637 115.700 0.181 0.000 2.569 15 S HA 0.296 4.766 4.470 0.000 0.000 0.274 15 S C -0.768 173.963 174.600 0.218 0.000 1.353 15 S CA -0.241 58.061 58.200 0.171 0.000 1.023 15 S CB 0.020 63.292 63.200 0.120 0.000 0.876 15 S HN 0.722 nan 8.310 nan 0.000 0.540 16 Y N 0.111 120.426 120.300 0.025 0.000 2.482 16 Y HA 0.410 4.960 4.550 0.000 0.000 0.334 16 Y C -0.678 175.208 175.900 -0.023 0.000 1.091 16 Y CA -0.846 57.252 58.100 -0.004 0.000 1.027 16 Y CB 1.611 40.057 38.460 -0.023 0.000 1.306 16 Y HN 0.873 nan 8.280 nan 0.000 0.446 17 K N 7.356 127.307 120.400 -0.748 0.000 2.231 17 K HA 0.290 4.610 4.320 0.000 0.000 0.275 17 K C -0.657 175.530 176.600 -0.689 0.000 1.105 17 K CA -0.419 55.544 56.287 -0.538 0.000 0.931 17 K CB 0.269 32.533 32.500 -0.394 0.000 1.296 17 K HN 0.886 nan 8.250 nan 0.000 0.446 18 M N 5.582 125.018 119.600 -0.273 0.000 2.974 18 M HA 0.099 4.579 4.480 0.000 0.000 0.301 18 M C 0.614 176.884 176.300 -0.051 0.000 1.409 18 M CA 0.574 55.852 55.300 -0.036 0.000 1.515 18 M CB -0.288 32.320 32.600 0.014 0.000 1.163 18 M HN 0.975 nan 8.290 nan 0.000 0.520 19 G N 4.251 112.987 108.800 -0.107 0.000 2.634 19 G HA2 -0.411 3.549 3.960 0.000 0.000 0.318 19 G HA3 -0.411 3.549 3.960 0.000 0.000 0.318 19 G C 0.577 175.336 174.900 -0.235 0.000 1.207 19 G CA 0.759 45.782 45.100 -0.128 0.000 0.987 19 G HN 0.853 nan 8.290 nan 0.000 0.547 20 R N 0.632 120.895 120.500 -0.396 0.000 2.313 20 R HA 0.331 4.671 4.340 0.000 0.000 0.199 20 R C 0.109 175.939 176.300 -0.783 0.000 0.958 20 R CA 0.539 56.283 56.100 -0.592 0.000 1.047 20 R CB -0.170 29.689 30.300 -0.736 0.000 0.955 20 R HN 0.334 nan 8.270 nan 0.000 0.481 21 F N 1.746 121.511 119.950 -0.309 0.000 2.426 21 F HA 0.312 4.839 4.527 0.000 0.000 0.348 21 F C -0.251 175.304 175.800 -0.409 0.000 1.124 21 F CA -1.322 56.320 58.000 -0.596 0.000 1.008 21 F CB 1.432 39.832 39.000 -1.000 0.000 1.139 21 F HN -0.159 nan 8.300 nan 0.000 0.452 22 D N 5.357 125.714 120.400 -0.073 0.000 2.393 22 D HA 0.250 4.890 4.640 0.000 0.000 0.232 22 D C -0.004 176.412 176.300 0.193 0.000 1.192 22 D CA 0.058 54.089 54.000 0.051 0.000 0.882 22 D CB 1.040 41.903 40.800 0.105 0.000 1.038 22 D HN 0.359 nan 8.370 nan 0.000 0.499 23 L N 1.082 122.376 121.223 0.118 0.000 2.371 23 L HA 0.158 4.498 4.340 0.000 0.000 0.272 23 L C 1.525 178.472 176.870 0.128 0.000 1.124 23 L CA -0.407 54.523 54.840 0.150 0.000 0.816 23 L CB 1.060 43.171 42.059 0.086 0.000 1.129 23 L HN 0.214 nan 8.230 nan 0.000 0.448 24 S N -0.432 115.318 115.700 0.082 0.000 2.501 24 S HA 0.025 4.495 4.470 0.000 0.000 0.220 24 S C -0.147 174.574 174.600 0.201 0.000 0.997 24 S CA 0.284 58.561 58.200 0.129 0.000 0.919 24 S CB -0.173 63.127 63.200 0.166 0.000 0.778 24 S HN 0.866 nan 8.310 nan 0.000 0.523 25 H N -2.270 116.916 119.070 0.194 0.000 2.932 25 H HA 0.574 5.131 4.556 0.000 0.000 0.307 25 H C -0.293 175.112 175.328 0.128 0.000 1.391 25 H CA -1.057 55.099 56.048 0.180 0.000 1.130 25 H CB 0.448 30.351 29.762 0.235 0.000 1.836 25 H HN -0.319 nan 8.280 nan 0.000 0.522 26 R N 0.472 121.143 120.500 0.285 0.000 2.362 26 R HA 0.270 4.610 4.340 0.000 0.000 0.227 26 R C -0.292 176.119 176.300 0.186 0.000 0.905 26 R CA -0.110 56.047 56.100 0.094 0.000 1.067 26 R CB 0.053 30.335 30.300 -0.030 0.000 1.078 26 R HN 0.371 nan 8.270 nan 0.000 0.516 27 V N 2.175 122.376 119.914 0.479 0.000 2.408 27 V HA 0.193 4.314 4.120 0.000 0.000 0.267 27 V C 0.239 176.603 176.094 0.450 0.000 1.047 27 V CA -0.466 62.089 62.300 0.425 0.000 0.937 27 V CB 1.633 33.582 31.823 0.210 0.000 0.999 27 V HN -0.196 nan 8.190 nan 0.000 0.472 28 V N 6.145 126.270 119.914 0.352 0.000 2.581 28 V HA 0.404 4.524 4.120 0.000 0.000 0.303 28 V C -0.154 176.090 176.094 0.250 0.000 1.041 28 V CA -0.834 61.575 62.300 0.182 0.000 0.907 28 V CB 1.924 33.716 31.823 -0.052 0.000 0.994 28 V HN 0.712 nan 8.190 nan 0.000 0.442 29 L N 5.032 126.208 121.223 -0.078 0.000 2.369 29 L HA 0.638 4.978 4.340 0.000 0.000 0.279 29 L C 0.635 177.381 176.870 -0.208 0.000 1.108 29 L CA 0.321 54.919 54.840 -0.404 0.000 0.852 29 L CB 0.250 41.812 42.059 -0.830 0.000 1.169 29 L HN 0.801 nan 8.230 nan 0.000 0.452 30 A N 7.949 130.739 122.820 -0.051 0.000 2.445 30 A HA 0.497 4.817 4.320 0.000 0.000 0.242 30 A C -2.275 175.276 177.584 -0.055 0.000 1.075 30 A CA -1.093 50.933 52.037 -0.019 0.000 0.777 30 A CB -0.643 18.379 19.000 0.036 0.000 1.013 30 A HN 0.702 nan 8.150 nan 0.000 0.493 31 P HA 0.155 nan 4.420 nan 0.000 0.266 31 P C -0.916 176.327 177.300 -0.094 0.000 1.215 31 P CA 0.683 63.742 63.100 -0.069 0.000 0.763 31 P CB 0.380 32.005 31.700 -0.125 0.000 0.806 32 M N 2.307 121.880 119.600 -0.046 0.000 2.090 32 M HA 0.157 4.637 4.480 0.000 0.000 0.277 32 M C -0.034 176.229 176.300 -0.063 0.000 0.935 32 M CA -0.328 54.918 55.300 -0.091 0.000 0.966 32 M CB 1.906 34.442 32.600 -0.107 0.000 1.635 32 M HN 0.132 nan 8.290 nan 0.000 0.446 33 T N 3.895 118.370 114.554 -0.132 0.000 2.800 33 T HA 0.052 4.402 4.350 0.000 0.000 0.283 33 T C 1.061 175.766 174.700 0.009 0.000 0.999 33 T CA 0.430 62.488 62.100 -0.069 0.000 1.176 33 T CB 0.308 69.028 68.868 -0.247 0.000 0.973 33 T HN 0.546 nan 8.240 nan 0.000 0.519 34 R N 1.113 121.627 120.500 0.023 0.000 2.517 34 R HA 0.203 4.543 4.340 0.000 0.000 0.265 34 R C 0.789 177.089 176.300 0.000 0.000 0.921 34 R CA -0.057 56.023 56.100 -0.033 0.000 1.054 34 R CB -0.721 29.477 30.300 -0.170 0.000 1.340 34 R HN 0.831 nan 8.270 nan 0.000 0.551 35 C N 1.624 120.964 119.300 0.066 0.000 4.432 35 C HA -0.117 4.344 4.460 0.000 0.000 0.294 35 C C 1.266 176.244 174.990 -0.020 0.000 1.398 35 C CA 0.641 59.732 59.018 0.122 0.000 1.988 35 C CB -1.944 25.959 27.740 0.272 0.000 1.251 35 C HN 0.392 nan 8.230 nan 0.000 0.791 36 R N 0.479 120.842 120.500 -0.229 0.000 2.312 36 R HA 0.399 4.739 4.340 0.000 0.000 0.205 36 R C 1.284 177.469 176.300 -0.193 0.000 0.904 36 R CA 0.914 56.800 56.100 -0.357 0.000 1.052 36 R CB 0.110 29.904 30.300 -0.844 0.000 1.014 36 R HN 0.647 nan 8.270 nan 0.000 0.503 37 A N 1.680 124.447 122.820 -0.089 0.000 3.091 37 A HA 0.210 4.530 4.320 0.000 0.000 0.264 37 A C -0.154 177.418 177.584 -0.020 0.000 1.673 37 A CA -0.404 51.586 52.037 -0.078 0.000 1.362 37 A CB -0.888 18.065 19.000 -0.078 0.000 1.137 37 A HN 0.201 nan 8.150 nan 0.000 0.617 38 L N 1.071 122.239 121.223 -0.092 0.000 2.747 38 L HA -0.176 4.165 4.340 0.000 0.000 0.286 38 L C 0.661 177.555 176.870 0.040 0.000 1.216 38 L CA 0.757 55.519 54.840 -0.131 0.000 0.930 38 L CB -0.805 41.121 42.059 -0.223 0.000 1.216 38 L HN 0.871 nan 8.230 nan 0.000 0.486 39 N N 2.131 120.997 118.700 0.277 0.000 2.776 39 N HA -0.213 4.527 4.740 0.000 0.000 0.250 39 N C 0.942 176.506 175.510 0.089 0.000 1.112 39 N CA 0.255 53.414 53.050 0.183 0.000 0.733 39 N CB -0.835 37.704 38.487 0.087 0.000 1.097 39 N HN 1.124 nan 8.380 nan 0.000 0.558 40 G N -1.824 107.026 108.800 0.084 0.000 2.176 40 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 40 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 40 G C -0.013 174.846 174.900 -0.067 0.000 0.979 40 G CA 0.284 45.398 45.100 0.024 0.000 0.641 40 G HN 0.388 nan 8.290 nan 0.000 0.530 41 V N 2.241 122.098 119.914 -0.095 0.000 2.384 41 V HA 0.520 4.640 4.120 0.000 0.000 0.287 41 V C -1.684 174.248 176.094 -0.270 0.000 1.020 41 V CA -1.788 60.405 62.300 -0.178 0.000 0.850 41 V CB 1.837 33.589 31.823 -0.118 0.000 0.987 41 V HN 0.093 nan 8.190 nan 0.000 0.436 42 P HA 0.241 nan 4.420 nan 0.000 0.270 42 P C -0.902 176.222 177.300 -0.293 0.000 1.223 42 P CA -0.035 62.718 63.100 -0.579 0.000 0.785 42 P CB 0.565 31.543 31.700 -1.204 0.000 0.923 43 N N -1.027 117.566 118.700 -0.180 0.000 3.439 43 N HA 0.466 5.206 4.740 0.000 0.000 0.313 43 N C 0.286 175.793 175.510 -0.006 0.000 1.598 43 N CA -0.658 52.344 53.050 -0.079 0.000 0.830 43 N CB -0.428 38.019 38.487 -0.067 0.000 1.849 43 N HN 0.146 nan 8.380 nan 0.000 0.598 44 A N -0.589 122.241 122.820 0.016 0.000 1.969 44 A HA 0.258 4.578 4.320 0.000 0.000 0.218 44 A C 2.018 179.658 177.584 0.093 0.000 1.169 44 A CA 1.952 54.017 52.037 0.047 0.000 0.635 44 A CB -1.436 17.584 19.000 0.033 0.000 0.810 44 A HN 0.844 nan 8.150 nan 0.000 0.445 45 A N -0.490 122.396 122.820 0.111 0.000 1.898 45 A HA 0.015 4.336 4.320 0.000 0.000 0.216 45 A C 2.009 179.791 177.584 0.330 0.000 1.181 45 A CA 1.564 53.730 52.037 0.214 0.000 0.620 45 A CB -0.489 18.643 19.000 0.219 0.000 0.819 45 A HN 0.393 nan 8.150 nan 0.000 0.442 46 L N -0.408 120.995 121.223 0.300 0.000 2.056 46 L HA -0.106 4.234 4.340 0.000 0.000 0.207 46 L C 2.980 180.102 176.870 0.420 0.000 1.078 46 L CA 1.745 56.829 54.840 0.406 0.000 0.749 46 L CB -0.686 41.556 42.059 0.305 0.000 0.901 46 L HN 0.385 nan 8.230 nan 0.000 0.433 47 A N -0.491 122.481 122.820 0.254 0.000 1.908 47 A HA -0.273 4.047 4.320 0.000 0.000 0.218 47 A C 2.297 179.985 177.584 0.173 0.000 1.181 47 A CA 1.962 54.121 52.037 0.203 0.000 0.627 47 A CB -0.550 18.515 19.000 0.108 0.000 0.818 47 A HN 0.496 nan 8.150 nan 0.000 0.445 48 E N -1.607 118.678 120.200 0.140 0.000 2.112 48 E HA -0.189 4.161 4.350 0.000 0.000 0.190 48 E C 1.785 178.413 176.600 0.048 0.000 0.979 48 E CA 1.330 57.785 56.400 0.091 0.000 0.814 48 E CB -0.524 29.229 29.700 0.088 0.000 0.762 48 E HN 0.662 nan 8.360 nan 0.000 0.460 49 Y N -0.332 119.862 120.300 -0.177 0.000 2.181 49 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 49 Y C 1.341 177.022 175.900 -0.365 0.000 1.146 49 Y CA 1.873 59.696 58.100 -0.462 0.000 1.164 49 Y CB -0.288 37.549 38.460 -1.038 0.000 0.982 49 Y HN 0.096 nan 8.280 nan 0.000 0.515 50 Y N -0.374 119.853 120.300 -0.121 0.000 2.243 50 Y HA 0.004 4.554 4.550 0.000 0.000 0.293 50 Y C 2.677 178.468 175.900 -0.181 0.000 1.124 50 Y CA 1.060 59.030 58.100 -0.218 0.000 1.159 50 Y CB -1.070 37.370 38.460 -0.034 0.000 1.008 50 Y HN 0.207 nan 8.280 nan 0.000 0.527 51 A N 0.292 123.152 122.820 0.066 0.000 1.884 51 A HA -0.343 3.977 4.320 0.000 0.000 0.219 51 A C 2.109 179.712 177.584 0.032 0.000 1.197 51 A CA 2.272 54.331 52.037 0.037 0.000 0.637 51 A CB -0.958 18.071 19.000 0.048 0.000 0.827 51 A HN 0.545 nan 8.150 nan 0.000 0.450 52 Q N -1.187 118.632 119.800 0.031 0.000 2.197 52 Q HA -0.201 4.140 4.340 0.000 0.000 0.207 52 Q C 1.989 178.047 176.000 0.096 0.000 0.984 52 Q CA 1.797 57.700 55.803 0.167 0.000 0.869 52 Q CB -0.134 28.652 28.738 0.081 0.000 0.906 52 Q HN 0.643 nan 8.270 nan 0.000 0.426 53 R N 0.103 120.530 120.500 -0.122 0.000 2.334 53 R HA 0.049 4.389 4.340 0.000 0.000 0.216 53 R C 0.620 176.889 176.300 -0.051 0.000 0.905 53 R CA 0.209 56.220 56.100 -0.149 0.000 1.064 53 R CB 0.568 30.531 30.300 -0.562 0.000 1.046 53 R HN 0.070 nan 8.270 nan 0.000 0.508 54 T N -0.033 114.517 114.554 -0.007 0.000 2.882 54 T HA 0.316 4.666 4.350 0.000 0.000 0.287 54 T C 0.195 174.947 174.700 0.086 0.000 0.992 54 T CA -0.471 61.644 62.100 0.025 0.000 1.076 54 T CB 1.577 70.440 68.868 -0.008 0.000 0.961 54 T HN 0.121 nan 8.240 nan 0.000 0.490 55 T N 1.886 116.516 114.554 0.128 0.000 2.916 55 T HA 0.661 5.011 4.350 0.000 0.000 0.292 55 T C -3.134 171.634 174.700 0.115 0.000 1.055 55 T CA -2.285 59.912 62.100 0.161 0.000 1.009 55 T CB 1.280 70.332 68.868 0.307 0.000 1.118 55 T HN 0.415 nan 8.240 nan 0.000 0.497 56 P HA 0.292 nan 4.420 nan 0.000 0.267 56 P C 1.136 178.476 177.300 0.066 0.000 1.209 56 P CA 0.872 63.997 63.100 0.042 0.000 0.763 56 P CB 0.111 31.840 31.700 0.048 0.000 0.816 57 G N 2.495 111.295 108.800 -0.000 0.000 2.166 57 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 57 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 57 G C 0.596 175.544 174.900 0.080 0.000 0.986 57 G CA -0.033 45.134 45.100 0.112 0.000 0.683 57 G HN 0.879 nan 8.290 nan 0.000 0.527 58 G N -0.711 108.108 108.800 0.032 0.000 2.420 58 G HA2 0.566 4.527 3.960 0.000 0.000 0.284 58 G HA3 0.566 4.527 3.960 0.000 0.000 0.284 58 G C -0.500 174.511 174.900 0.186 0.000 1.177 58 G CA -0.569 44.516 45.100 -0.026 0.000 0.841 58 G HN 0.651 nan 8.290 nan 0.000 0.527 59 F N 2.175 122.108 119.950 -0.028 0.000 2.427 59 F HA 0.661 5.188 4.527 0.000 0.000 0.346 59 F C -0.370 175.369 175.800 -0.101 0.000 1.120 59 F CA -1.083 56.879 58.000 -0.063 0.000 1.033 59 F CB 1.126 39.996 39.000 -0.216 0.000 1.126 59 F HN 0.143 nan 8.300 nan 0.000 0.462 60 L N 7.418 128.200 121.223 -0.736 0.000 2.365 60 L HA 0.556 4.896 4.340 0.000 0.000 0.273 60 L C -0.854 175.491 176.870 -0.876 0.000 1.000 60 L CA -0.993 53.469 54.840 -0.631 0.000 0.819 60 L CB 2.236 44.115 42.059 -0.300 0.000 1.284 60 L HN 0.540 nan 8.230 nan 0.000 0.418 61 I N 1.360 121.579 120.570 -0.585 0.000 2.404 61 I HA 0.256 4.426 4.170 0.000 0.000 0.293 61 I C 0.582 176.629 176.117 -0.117 0.000 0.992 61 I CA -0.405 60.688 61.300 -0.347 0.000 1.149 61 I CB 2.066 39.925 38.000 -0.236 0.000 1.315 61 I HN 0.670 nan 8.210 nan 0.000 0.446 62 S N 5.010 120.645 115.700 -0.108 0.000 2.579 62 S HA 0.106 4.576 4.470 0.000 0.000 0.275 62 S C 0.251 174.907 174.600 0.092 0.000 1.345 62 S CA -0.754 57.453 58.200 0.013 0.000 1.031 62 S CB 0.583 63.671 63.200 -0.187 0.000 0.892 62 S HN 0.718 nan 8.310 nan 0.000 0.529 63 E N 1.439 121.809 120.200 0.284 0.000 2.696 63 E HA 0.009 4.360 4.350 0.000 0.000 0.270 63 E C 0.640 177.284 176.600 0.073 0.000 0.958 63 E CA 0.144 56.641 56.400 0.161 0.000 0.964 63 E CB -0.363 29.507 29.700 0.284 0.000 0.948 63 E HN 0.856 nan 8.360 nan 0.000 0.472 64 G N 2.759 111.483 108.800 -0.128 0.000 2.225 64 G HA2 0.117 4.077 3.960 0.000 0.000 0.245 64 G HA3 0.117 4.077 3.960 0.000 0.000 0.245 64 G C -0.580 174.536 174.900 0.360 0.000 1.249 64 G CA 0.006 45.044 45.100 -0.104 0.000 0.919 64 G HN 0.503 nan 8.290 nan 0.000 0.486 65 T N 3.919 118.669 114.554 0.328 0.000 2.848 65 T HA 0.388 4.738 4.350 0.000 0.000 0.285 65 T C 0.575 175.416 174.700 0.235 0.000 0.995 65 T CA -0.456 61.824 62.100 0.299 0.000 0.970 65 T CB 1.263 70.249 68.868 0.197 0.000 0.976 65 T HN 0.475 nan 8.240 nan 0.000 0.441 66 M N 2.860 122.588 119.600 0.214 0.000 2.252 66 M HA 0.060 4.541 4.480 0.000 0.000 0.348 66 M C 1.616 178.035 176.300 0.199 0.000 1.334 66 M CA -0.050 55.339 55.300 0.148 0.000 1.071 66 M CB 0.643 33.393 32.600 0.250 0.000 1.763 66 M HN 0.580 nan 8.290 nan 0.000 0.452 67 V N -0.266 119.649 119.914 0.002 0.000 3.506 67 V HA 0.195 4.315 4.120 0.000 0.000 0.263 67 V C 0.474 176.525 176.094 -0.072 0.000 1.203 67 V CA 0.788 63.053 62.300 -0.059 0.000 1.133 67 V CB -0.631 30.959 31.823 -0.388 0.000 0.802 67 V HN 0.920 nan 8.190 nan 0.000 0.459 68 S N -2.072 113.461 115.700 -0.280 0.000 2.611 68 S HA 0.546 5.016 4.470 0.000 0.000 0.270 68 S C -3.524 170.580 174.600 -0.827 0.000 1.131 68 S CA -1.026 56.749 58.200 -0.708 0.000 0.826 68 S CB 0.985 64.012 63.200 -0.289 0.000 1.095 68 S HN 0.068 nan 8.310 nan 0.000 0.461 69 P HA 0.467 nan 4.420 nan 0.000 0.271 69 P C 1.106 178.261 177.300 -0.242 0.000 1.216 69 P CA 1.493 64.354 63.100 -0.398 0.000 0.771 69 P CB 0.447 31.992 31.700 -0.257 0.000 0.864 70 G N 2.247 110.941 108.800 -0.177 0.000 2.232 70 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 70 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 70 G C 1.101 175.795 174.900 -0.343 0.000 0.996 70 G CA 0.413 45.425 45.100 -0.146 0.000 0.626 70 G HN 0.590 nan 8.290 nan 0.000 0.509 71 S N 0.105 115.471 115.700 -0.556 0.000 2.562 71 S HA 0.683 5.153 4.470 0.000 0.000 0.221 71 S C 1.157 175.277 174.600 -0.800 0.000 0.975 71 S CA 1.275 58.813 58.200 -1.102 0.000 0.918 71 S CB 0.326 63.017 63.200 -0.848 0.000 0.772 71 S HN 1.875 nan 8.310 nan 0.000 0.531 72 A N 0.282 122.785 122.820 -0.528 0.000 2.295 72 A HA 0.753 5.073 4.320 0.000 0.000 0.318 72 A C 0.803 178.027 177.584 -0.600 0.000 1.134 72 A CA -0.340 51.350 52.037 -0.578 0.000 0.827 72 A CB 0.969 19.730 19.000 -0.399 0.000 1.136 72 A HN 0.538 nan 8.150 nan 0.000 0.493 73 G N -0.363 108.029 108.800 -0.680 0.000 3.829 73 G HA2 0.494 4.455 3.960 0.000 0.000 0.279 73 G HA3 0.494 4.455 3.960 0.000 0.000 0.279 73 G C -0.517 173.950 174.900 -0.721 0.000 1.008 73 G CA 0.034 44.840 45.100 -0.491 0.000 0.840 73 G HN 0.380 nan 8.290 nan 0.000 0.474 74 F N 0.475 119.857 119.950 -0.947 0.000 2.631 74 F HA 0.514 5.041 4.527 0.000 0.000 0.308 74 F C -2.308 173.113 175.800 -0.633 0.000 1.097 74 F CA -2.190 55.483 58.000 -0.544 0.000 0.952 74 F CB 3.188 42.089 39.000 -0.164 0.000 1.307 74 F HN -0.210 nan 8.300 nan 0.000 0.450 75 P HA 0.202 nan 4.420 nan 0.000 0.279 75 P C -1.037 176.211 177.300 -0.088 0.000 1.239 75 P CA 0.130 63.148 63.100 -0.136 0.000 0.789 75 P CB 0.424 32.060 31.700 -0.107 0.000 0.933 76 H N -1.959 117.157 119.070 0.077 0.000 2.770 76 H HA -0.108 4.448 4.556 0.000 0.000 0.309 76 H C 0.305 175.654 175.328 0.035 0.000 1.206 76 H CA 0.129 56.201 56.048 0.040 0.000 1.147 76 H CB -2.139 27.637 29.762 0.023 0.000 1.422 76 H HN 0.295 nan 8.280 nan 0.000 0.420 77 V N -1.472 118.509 119.914 0.111 0.000 2.539 77 V HA 0.620 4.740 4.120 0.000 0.000 0.292 77 V C -1.854 174.305 176.094 0.109 0.000 1.045 77 V CA -2.184 60.193 62.300 0.128 0.000 0.945 77 V CB 1.985 33.896 31.823 0.147 0.000 0.993 77 V HN -0.007 nan 8.190 nan 0.000 0.464 78 P HA 0.430 nan 4.420 nan 0.000 0.274 78 P C -0.003 177.416 177.300 0.199 0.000 1.237 78 P CA 0.287 63.440 63.100 0.089 0.000 0.793 78 P CB 1.454 33.199 31.700 0.075 0.000 0.977 79 G N 0.148 109.023 108.800 0.126 0.000 2.644 79 G HA2 0.534 4.494 3.960 0.000 0.000 0.307 79 G HA3 0.534 4.494 3.960 0.000 0.000 0.307 79 G C -0.761 174.284 174.900 0.241 0.000 1.250 79 G CA -0.545 44.630 45.100 0.126 0.000 0.996 79 G HN 0.460 nan 8.290 nan 0.000 0.489 80 I N -0.400 120.262 120.570 0.153 0.000 4.026 80 I HA 0.271 4.441 4.170 0.000 0.000 0.324 80 I C 0.800 176.962 176.117 0.075 0.000 1.474 80 I CA -0.916 60.486 61.300 0.171 0.000 1.107 80 I CB -0.069 37.980 38.000 0.083 0.000 1.345 80 I HN 0.568 nan 8.210 nan 0.000 0.531 81 Y N -0.650 119.704 120.300 0.090 0.000 2.510 81 Y HA 0.508 5.058 4.550 0.000 0.000 0.273 81 Y C 1.032 176.967 175.900 0.059 0.000 1.119 81 Y CA 0.081 58.211 58.100 0.050 0.000 1.286 81 Y CB -0.862 37.610 38.460 0.019 0.000 1.061 81 Y HN 0.177 nan 8.280 nan 0.000 0.542 82 S N 0.003 115.556 115.700 -0.245 0.000 2.593 82 S HA 0.253 4.723 4.470 0.000 0.000 0.297 82 S C 0.152 174.738 174.600 -0.023 0.000 1.112 82 S CA -0.577 57.571 58.200 -0.086 0.000 1.043 82 S CB 1.580 64.679 63.200 -0.169 0.000 1.054 82 S HN 0.175 nan 8.310 nan 0.000 0.516 83 D N 1.330 121.741 120.400 0.019 0.000 2.123 83 D HA -0.162 4.478 4.640 0.000 0.000 0.196 83 D C 1.676 177.989 176.300 0.021 0.000 0.992 83 D CA 1.757 55.776 54.000 0.031 0.000 0.833 83 D CB -0.312 40.508 40.800 0.033 0.000 0.954 83 D HN 0.910 nan 8.370 nan 0.000 0.455 84 E N 0.548 120.746 120.200 -0.002 0.000 2.118 84 E HA -0.244 4.106 4.350 0.000 0.000 0.195 84 E C 1.880 178.466 176.600 -0.022 0.000 0.992 84 E CA 1.114 57.506 56.400 -0.014 0.000 0.804 84 E CB 0.063 29.746 29.700 -0.027 0.000 0.741 84 E HN 0.326 nan 8.360 nan 0.000 0.458 85 Q N -0.131 119.645 119.800 -0.039 0.000 2.123 85 Q HA -0.097 4.244 4.340 0.000 0.000 0.199 85 Q C 2.346 178.448 176.000 0.168 0.000 0.966 85 Q CA 1.356 57.148 55.803 -0.019 0.000 0.845 85 Q CB 0.162 28.864 28.738 -0.060 0.000 0.907 85 Q HN 0.181 nan 8.270 nan 0.000 0.439 86 V N 1.459 121.482 119.914 0.182 0.000 2.255 86 V HA -0.276 3.844 4.120 0.000 0.000 0.247 86 V C 2.168 178.373 176.094 0.185 0.000 1.051 86 V CA 1.860 64.301 62.300 0.235 0.000 1.018 86 V CB -0.484 31.424 31.823 0.141 0.000 0.641 86 V HN 0.356 nan 8.190 nan 0.000 0.445 87 E N 0.386 120.645 120.200 0.099 0.000 2.058 87 E HA -0.218 4.132 4.350 0.000 0.000 0.194 87 E C 2.329 178.963 176.600 0.055 0.000 0.997 87 E CA 1.650 58.089 56.400 0.065 0.000 0.801 87 E CB -0.667 29.054 29.700 0.035 0.000 0.746 87 E HN 0.586 nan 8.360 nan 0.000 0.450 88 A N 0.034 122.866 122.820 0.020 0.000 2.019 88 A HA -0.144 4.176 4.320 0.000 0.000 0.219 88 A C 1.977 179.536 177.584 -0.042 0.000 1.164 88 A CA 0.936 52.944 52.037 -0.048 0.000 0.644 88 A CB -1.000 17.920 19.000 -0.133 0.000 0.805 88 A HN 0.326 nan 8.150 nan 0.000 0.449 89 W N 0.294 121.592 121.300 -0.003 0.000 2.519 89 W HA -0.010 4.650 4.660 0.000 0.000 0.266 89 W C 2.135 178.573 176.519 -0.136 0.000 1.253 89 W CA 0.985 58.310 57.345 -0.034 0.000 1.274 89 W CB 0.165 29.645 29.460 0.035 0.000 1.114 89 W HN 0.257 nan 8.180 nan 0.000 0.596 90 K N 0.546 121.031 120.400 0.142 0.000 2.103 90 K HA -0.272 4.048 4.320 0.000 0.000 0.207 90 K C 2.072 178.675 176.600 0.005 0.000 1.048 90 K CA 1.853 58.160 56.287 0.033 0.000 0.930 90 K CB -0.481 32.042 32.500 0.039 0.000 0.716 90 K HN 0.397 nan 8.250 nan 0.000 0.444 91 Q N 0.705 120.520 119.800 0.025 0.000 2.170 91 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 91 Q C 1.991 178.002 176.000 0.018 0.000 0.976 91 Q CA 1.399 57.212 55.803 0.017 0.000 0.858 91 Q CB -0.396 28.353 28.738 0.019 0.000 0.907 91 Q HN 0.058 nan 8.270 nan 0.000 0.433 92 V N 1.271 121.212 119.914 0.045 0.000 2.244 92 V HA -0.215 3.905 4.120 0.000 0.000 0.244 92 V C 2.454 178.491 176.094 -0.096 0.000 1.042 92 V CA 1.532 63.872 62.300 0.066 0.000 1.006 92 V CB -0.434 31.536 31.823 0.246 0.000 0.641 92 V HN 0.229 nan 8.190 nan 0.000 0.446 93 V N -0.077 119.691 119.914 -0.243 0.000 2.343 93 V HA -0.288 3.832 4.120 0.000 0.000 0.247 93 V C 2.428 178.309 176.094 -0.355 0.000 1.051 93 V CA 2.143 64.142 62.300 -0.501 0.000 1.036 93 V CB -0.745 30.672 31.823 -0.677 0.000 0.654 93 V HN 0.601 nan 8.190 nan 0.000 0.451 94 E N 0.263 120.389 120.200 -0.124 0.000 2.085 94 E HA -0.236 4.114 4.350 0.000 0.000 0.194 94 E C 2.302 178.894 176.600 -0.013 0.000 0.994 94 E CA 1.484 57.878 56.400 -0.009 0.000 0.801 94 E CB -0.382 29.325 29.700 0.012 0.000 0.743 94 E HN 0.619 nan 8.360 nan 0.000 0.453 95 A N 0.570 123.368 122.820 -0.036 0.000 1.930 95 A HA -0.133 4.187 4.320 0.000 0.000 0.217 95 A C 2.456 180.020 177.584 -0.033 0.000 1.175 95 A CA 1.102 53.131 52.037 -0.014 0.000 0.627 95 A CB -0.504 18.504 19.000 0.014 0.000 0.815 95 A HN 0.123 nan 8.150 nan 0.000 0.443 96 V N -0.395 119.456 119.914 -0.105 0.000 2.270 96 V HA -0.233 3.888 4.120 0.000 0.000 0.245 96 V C 2.470 178.512 176.094 -0.086 0.000 1.043 96 V CA 2.130 64.350 62.300 -0.133 0.000 1.014 96 V CB -1.049 30.615 31.823 -0.265 0.000 0.645 96 V HN 0.638 nan 8.190 nan 0.000 0.447 97 H N 0.424 119.449 119.070 -0.075 0.000 2.387 97 H HA -0.010 4.546 4.556 0.000 0.000 0.299 97 H C 2.342 177.623 175.328 -0.078 0.000 1.090 97 H CA 1.434 57.428 56.048 -0.090 0.000 1.332 97 H CB -0.670 29.056 29.762 -0.061 0.000 1.386 97 H HN 0.440 nan 8.280 nan 0.000 0.516 98 A N 0.738 123.601 122.820 0.072 0.000 2.019 98 A HA -0.152 4.168 4.320 0.000 0.000 0.219 98 A C 2.005 179.591 177.584 0.004 0.000 1.164 98 A CA 1.451 53.505 52.037 0.027 0.000 0.644 98 A CB -0.192 18.818 19.000 0.018 0.000 0.805 98 A HN 0.274 nan 8.150 nan 0.000 0.449 99 K N -1.639 118.759 120.400 -0.003 0.000 2.437 99 K HA 0.316 4.636 4.320 0.000 0.000 0.205 99 K C 0.889 177.472 176.600 -0.029 0.000 1.026 99 K CA 0.477 56.757 56.287 -0.011 0.000 1.153 99 K CB 0.132 32.631 32.500 -0.002 0.000 0.863 99 K HN 0.579 nan 8.250 nan 0.000 0.502 100 G N 0.285 109.050 108.800 -0.058 0.000 2.176 100 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 100 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 100 G C 0.380 175.125 174.900 -0.259 0.000 0.979 100 G CA -0.194 44.827 45.100 -0.132 0.000 0.641 100 G HN 0.491 nan 8.290 nan 0.000 0.530 101 G N -0.658 108.040 108.800 -0.170 0.000 2.537 101 G HA2 0.623 4.583 3.960 0.000 0.000 0.273 101 G HA3 0.623 4.583 3.960 0.000 0.000 0.273 101 G C -0.409 174.345 174.900 -0.242 0.000 1.189 101 G CA -0.781 44.219 45.100 -0.166 0.000 0.881 101 G HN 0.312 nan 8.290 nan 0.000 0.535 102 F N -0.413 119.631 119.950 0.157 0.000 2.480 102 F HA 0.627 5.154 4.527 0.000 0.000 0.329 102 F C 0.281 176.117 175.800 0.059 0.000 1.091 102 F CA -0.753 57.370 58.000 0.205 0.000 0.972 102 F CB 2.311 41.430 39.000 0.198 0.000 1.150 102 F HN 0.268 nan 8.300 nan 0.000 0.467 103 I N 2.739 123.484 120.570 0.293 0.000 2.607 103 I HA 0.443 4.613 4.170 0.000 0.000 0.290 103 I C -1.761 174.630 176.117 0.456 0.000 1.129 103 I CA -0.443 60.915 61.300 0.097 0.000 1.042 103 I CB 1.544 39.488 38.000 -0.094 0.000 1.242 103 I HN 0.510 nan 8.210 nan 0.000 0.421 104 F N 6.173 126.078 119.950 -0.075 0.000 2.458 104 F HA 0.428 4.955 4.527 0.000 0.000 0.330 104 F C 0.128 175.688 175.800 -0.399 0.000 1.082 104 F CA -0.951 57.004 58.000 -0.075 0.000 0.995 104 F CB 1.631 40.671 39.000 0.066 0.000 1.170 104 F HN 0.411 nan 8.300 nan 0.000 0.478 105 C N 4.749 123.585 119.300 -0.774 0.000 2.325 105 C HA 0.211 4.671 4.460 0.000 0.000 0.347 105 C C 0.191 174.890 174.990 -0.486 0.000 1.263 105 C CA -0.443 57.866 59.018 -1.182 0.000 1.806 105 C CB -0.051 26.538 27.740 -1.918 0.000 2.405 105 C HN 0.771 nan 8.230 nan 0.000 0.537 106 Q N 5.133 124.760 119.800 -0.287 0.000 2.307 106 Q HA 0.362 4.702 4.340 0.000 0.000 0.259 106 Q C -0.971 175.007 176.000 -0.037 0.000 0.998 106 Q CA -0.021 55.723 55.803 -0.098 0.000 0.923 106 Q CB 0.579 29.276 28.738 -0.067 0.000 1.196 106 Q HN 0.780 nan 8.270 nan 0.000 0.416 107 L N 4.889 126.136 121.223 0.041 0.000 2.265 107 L HA 0.354 4.695 4.340 0.000 0.000 0.288 107 L C -0.734 176.306 176.870 0.283 0.000 1.058 107 L CA -0.553 54.350 54.840 0.106 0.000 0.809 107 L CB 0.465 42.592 42.059 0.114 0.000 1.179 107 L HN 0.617 nan 8.230 nan 0.000 0.429 108 W N 4.885 126.159 121.300 -0.044 0.000 2.619 108 W HA 0.346 5.006 4.660 0.000 0.000 0.327 108 W C -0.982 175.462 176.519 -0.125 0.000 1.027 108 W CA -0.703 56.587 57.345 -0.091 0.000 1.233 108 W CB 0.897 30.255 29.460 -0.170 0.000 1.370 108 W HN 0.370 nan 8.180 nan 0.000 0.453 109 H N 5.321 124.372 119.070 -0.032 0.000 2.589 109 H HA 0.298 4.855 4.556 0.000 0.000 0.335 109 H C 0.825 175.974 175.328 -0.300 0.000 1.019 109 H CA 0.016 55.932 56.048 -0.221 0.000 1.213 109 H CB 2.053 31.820 29.762 0.007 0.000 1.472 109 H HN 0.393 nan 8.280 nan 0.000 0.508 110 V N 2.602 122.209 119.914 -0.511 0.000 3.041 110 V HA 0.204 4.325 4.120 0.000 0.000 0.260 110 V C 1.436 177.652 176.094 0.203 0.000 1.105 110 V CA 1.030 63.173 62.300 -0.261 0.000 1.125 110 V CB -0.817 30.687 31.823 -0.532 0.000 0.730 110 V HN 0.981 nan 8.190 nan 0.000 0.479 111 G N 2.620 111.639 108.800 0.365 0.000 2.622 111 G HA2 -0.459 3.501 3.960 0.000 0.000 0.307 111 G HA3 -0.459 3.501 3.960 0.000 0.000 0.307 111 G C 1.075 176.039 174.900 0.107 0.000 1.226 111 G CA 1.373 46.623 45.100 0.251 0.000 0.997 111 G HN 0.980 nan 8.290 nan 0.000 0.551 112 R N 1.127 121.639 120.500 0.020 0.000 2.307 112 R HA 0.461 4.801 4.340 0.000 0.000 0.199 112 R C 1.747 178.013 176.300 -0.057 0.000 1.000 112 R CA 1.393 57.475 56.100 -0.030 0.000 1.023 112 R CB -0.144 30.099 30.300 -0.095 0.000 0.908 112 R HN 1.187 nan 8.270 nan 0.000 0.473 113 A N 1.275 124.055 122.820 -0.067 0.000 3.135 113 A HA 0.265 4.585 4.320 0.000 0.000 0.253 113 A C -0.160 177.579 177.584 0.259 0.000 1.638 113 A CA -0.240 51.721 52.037 -0.127 0.000 1.295 113 A CB -0.167 18.809 19.000 -0.040 0.000 1.106 113 A HN 0.384 nan 8.150 nan 0.000 0.648 114 S N -0.701 115.192 115.700 0.322 0.000 2.840 114 S HA 0.687 5.157 4.470 0.000 0.000 0.307 114 S C -1.305 173.501 174.600 0.342 0.000 1.180 114 S CA -0.513 57.860 58.200 0.290 0.000 0.846 114 S CB 1.316 64.593 63.200 0.128 0.000 1.233 114 S HN 0.718 nan 8.310 nan 0.000 0.548 115 H N -0.521 118.654 119.070 0.176 0.000 3.012 115 H HA 0.547 5.103 4.556 0.000 0.000 0.367 115 H C 0.792 176.085 175.328 -0.058 0.000 1.211 115 H CA 0.221 56.271 56.048 0.004 0.000 1.139 115 H CB 1.769 31.450 29.762 -0.134 0.000 1.838 115 H HN 0.740 nan 8.280 nan 0.000 0.550 116 A N 2.883 125.490 122.820 -0.355 0.000 1.971 116 A HA -0.191 4.129 4.320 0.000 0.000 0.222 116 A C 2.193 179.755 177.584 -0.037 0.000 1.182 116 A CA 2.376 54.311 52.037 -0.170 0.000 0.649 116 A CB -0.879 17.968 19.000 -0.254 0.000 0.818 116 A HN 0.404 nan 8.150 nan 0.000 0.458 117 V N -1.940 118.016 119.914 0.071 0.000 2.469 117 V HA -0.274 3.847 4.120 0.000 0.000 0.251 117 V C 1.960 177.871 176.094 -0.305 0.000 1.064 117 V CA 1.907 64.076 62.300 -0.218 0.000 1.066 117 V CB -0.913 30.597 31.823 -0.522 0.000 0.667 117 V HN 0.762 nan 8.190 nan 0.000 0.461 118 Y N -1.539 118.765 120.300 0.006 0.000 2.468 118 Y HA 0.260 4.810 4.550 0.000 0.000 0.268 118 Y C 1.137 177.002 175.900 -0.059 0.000 1.177 118 Y CA -0.491 57.579 58.100 -0.049 0.000 1.265 118 Y CB 0.380 38.792 38.460 -0.080 0.000 1.103 118 Y HN 0.248 nan 8.280 nan 0.000 0.522 119 Q N 1.047 120.882 119.800 0.059 0.000 2.266 119 Q HA 0.342 4.682 4.340 0.000 0.000 0.261 119 Q C -2.626 173.371 176.000 -0.004 0.000 0.985 119 Q CA -2.631 53.180 55.803 0.014 0.000 0.873 119 Q CB 1.275 30.009 28.738 -0.006 0.000 1.306 119 Q HN 0.013 nan 8.270 nan 0.000 0.447 120 P HA 0.084 nan 4.420 nan 0.000 0.268 120 P C -0.252 177.038 177.300 -0.018 0.000 1.204 120 P CA 0.127 63.218 63.100 -0.015 0.000 0.768 120 P CB 0.444 32.129 31.700 -0.026 0.000 0.842 121 N N 1.721 120.411 118.700 -0.016 0.000 2.828 121 N HA -0.191 4.549 4.740 0.000 0.000 0.248 121 N C 0.814 176.308 175.510 -0.027 0.000 1.044 121 N CA 1.486 54.525 53.050 -0.019 0.000 0.851 121 N CB -1.912 36.565 38.487 -0.018 0.000 1.136 121 N HN 0.892 nan 8.380 nan 0.000 0.572 122 G N -0.298 108.483 108.800 -0.030 0.000 2.283 122 G HA2 -0.217 3.743 3.960 0.000 0.000 0.280 122 G HA3 -0.217 3.743 3.960 0.000 0.000 0.280 122 G C 0.713 175.580 174.900 -0.055 0.000 1.029 122 G CA 1.148 46.222 45.100 -0.045 0.000 0.840 122 G HN 0.869 nan 8.290 nan 0.000 0.505 123 G N -0.692 108.082 108.800 -0.044 0.000 2.588 123 G HA2 0.530 4.490 3.960 0.000 0.000 0.278 123 G HA3 0.530 4.490 3.960 0.000 0.000 0.278 123 G C 0.479 175.345 174.900 -0.058 0.000 1.307 123 G CA 0.399 45.471 45.100 -0.046 0.000 1.016 123 G HN 0.763 nan 8.290 nan 0.000 0.503 124 S N 1.516 117.185 115.700 -0.053 0.000 2.548 124 S HA 0.356 4.826 4.470 0.000 0.000 0.277 124 S C -2.082 172.500 174.600 -0.029 0.000 1.315 124 S CA -0.642 57.526 58.200 -0.053 0.000 1.050 124 S CB 1.293 64.464 63.200 -0.048 0.000 0.918 124 S HN 0.352 nan 8.310 nan 0.000 0.497 125 P HA 0.157 nan 4.420 nan 0.000 0.269 125 P C -0.180 177.125 177.300 0.009 0.000 1.215 125 P CA -0.306 62.805 63.100 0.019 0.000 0.780 125 P CB 0.178 31.903 31.700 0.042 0.000 0.898 126 I N -1.642 118.948 120.570 0.033 0.000 2.664 126 I HA 0.773 4.943 4.170 0.000 0.000 0.308 126 I C 0.081 176.179 176.117 -0.031 0.000 0.984 126 I CA -0.419 60.875 61.300 -0.010 0.000 1.213 126 I CB 1.793 39.782 38.000 -0.018 0.000 1.379 126 I HN 0.242 nan 8.210 nan 0.000 0.501 127 S N 1.076 116.716 115.700 -0.100 0.000 2.661 127 S HA 0.296 4.766 4.470 0.000 0.000 0.268 127 S C 0.594 174.992 174.600 -0.337 0.000 1.162 127 S CA -0.027 58.065 58.200 -0.180 0.000 0.817 127 S CB 1.184 64.281 63.200 -0.171 0.000 1.141 127 S HN 0.932 nan 8.310 nan 0.000 0.477 128 S N 0.346 115.615 115.700 -0.718 0.000 2.447 128 S HA 0.132 4.602 4.470 0.000 0.000 0.233 128 S C 0.888 175.215 174.600 -0.455 0.000 1.006 128 S CA 1.371 58.929 58.200 -1.071 0.000 0.957 128 S CB -0.363 61.809 63.200 -1.713 0.000 0.773 128 S HN 0.842 nan 8.310 nan 0.000 0.507 129 T N -0.026 114.337 114.554 -0.320 0.000 2.887 129 T HA 0.413 4.763 4.350 0.000 0.000 0.292 129 T C -0.266 174.353 174.700 -0.134 0.000 1.087 129 T CA -0.880 61.104 62.100 -0.193 0.000 1.009 129 T CB 1.357 70.118 68.868 -0.177 0.000 1.203 129 T HN 0.082 nan 8.240 nan 0.000 0.518 130 N N 0.998 119.642 118.700 -0.093 0.000 2.280 130 N HA 0.110 4.850 4.740 0.000 0.000 0.192 130 N C -0.297 175.180 175.510 -0.056 0.000 1.109 130 N CA 0.135 53.145 53.050 -0.067 0.000 0.855 130 N CB 0.428 38.885 38.487 -0.050 0.000 0.974 130 N HN 0.439 nan 8.380 nan 0.000 0.482 131 K N 2.454 122.815 120.400 -0.065 0.000 2.234 131 K HA 0.256 4.576 4.320 0.000 0.000 0.282 131 K C -2.306 174.263 176.600 -0.051 0.000 1.039 131 K CA -1.465 54.793 56.287 -0.049 0.000 0.928 131 K CB 0.962 33.432 32.500 -0.049 0.000 1.039 131 K HN 0.002 nan 8.250 nan 0.000 0.470 132 P HA 0.121 nan 4.420 nan 0.000 0.274 132 P C -0.070 177.220 177.300 -0.016 0.000 1.237 132 P CA -0.294 62.802 63.100 -0.006 0.000 0.793 132 P CB 0.580 32.303 31.700 0.038 0.000 0.977 133 I N 0.724 121.265 120.570 -0.048 0.000 2.683 133 I HA -0.058 4.112 4.170 0.000 0.000 0.286 133 I C 1.505 177.700 176.117 0.131 0.000 1.175 133 I CA 0.392 61.660 61.300 -0.053 0.000 1.429 133 I CB 0.057 37.874 38.000 -0.305 0.000 1.371 133 I HN 0.362 nan 8.210 nan 0.000 0.569 134 S N 4.710 120.518 115.700 0.181 0.000 2.558 134 S HA -0.018 4.452 4.470 0.000 0.000 0.288 134 S C 1.276 176.008 174.600 0.220 0.000 1.318 134 S CA -0.411 57.896 58.200 0.178 0.000 1.056 134 S CB 0.463 63.760 63.200 0.161 0.000 0.853 134 S HN 0.661 nan 8.310 nan 0.000 0.505 135 E N 3.680 123.966 120.200 0.143 0.000 2.268 135 E HA -0.167 4.184 4.350 0.000 0.000 0.195 135 E C 1.355 177.996 176.600 0.068 0.000 0.995 135 E CA 1.028 57.499 56.400 0.118 0.000 0.836 135 E CB -0.293 29.452 29.700 0.074 0.000 0.763 135 E HN 0.618 nan 8.360 nan 0.000 0.491 136 N N 1.429 120.153 118.700 0.041 0.000 2.043 136 N HA -0.143 4.597 4.740 0.000 0.000 0.193 136 N C 1.369 176.807 175.510 -0.121 0.000 1.037 136 N CA 1.553 54.587 53.050 -0.027 0.000 0.851 136 N CB -0.052 38.420 38.487 -0.026 0.000 1.027 136 N HN 0.230 nan 8.380 nan 0.000 0.422 137 R N -2.219 118.155 120.500 -0.210 0.000 2.437 137 R HA 0.255 4.595 4.340 0.000 0.000 0.257 137 R C -0.572 175.139 176.300 -0.981 0.000 0.927 137 R CA -0.075 55.594 56.100 -0.718 0.000 1.078 137 R CB 0.381 30.066 30.300 -1.026 0.000 1.161 137 R HN 0.164 nan 8.270 nan 0.000 0.529 138 W N 0.549 121.920 121.300 0.117 0.000 3.372 138 W HA 0.496 5.157 4.660 0.000 0.000 0.315 138 W C -0.421 176.237 176.519 0.231 0.000 1.223 138 W CA -0.948 56.522 57.345 0.209 0.000 1.202 138 W CB 1.400 30.989 29.460 0.216 0.000 1.367 138 W HN -0.342 nan 8.180 nan 0.000 0.531 139 R N 1.662 122.413 120.500 0.419 0.000 2.604 139 R HA 0.557 4.897 4.340 0.000 0.000 0.281 139 R C -1.368 174.841 176.300 -0.152 0.000 1.020 139 R CA -1.147 54.986 56.100 0.054 0.000 0.899 139 R CB 2.701 33.063 30.300 0.102 0.000 1.205 139 R HN 0.432 nan 8.270 nan 0.000 0.450 140 V N 3.785 123.265 119.914 -0.723 0.000 2.607 140 V HA 0.296 4.416 4.120 0.000 0.000 0.289 140 V C -0.415 175.465 176.094 -0.357 0.000 1.053 140 V CA -0.692 61.211 62.300 -0.663 0.000 0.996 140 V CB 1.395 32.724 31.823 -0.823 0.000 0.995 140 V HN 0.579 nan 8.190 nan 0.000 0.476 141 L N 7.537 128.526 121.223 -0.389 0.000 2.276 141 L HA 0.517 4.857 4.340 0.000 0.000 0.286 141 L C -0.482 176.206 176.870 -0.303 0.000 1.061 141 L CA 0.402 54.957 54.840 -0.475 0.000 0.807 141 L CB 0.742 42.534 42.059 -0.445 0.000 1.177 141 L HN 0.621 nan 8.230 nan 0.000 0.429 142 L N 6.486 127.507 121.223 -0.338 0.000 2.352 142 L HA 0.479 4.819 4.340 0.000 0.000 0.269 142 L C -1.436 175.330 176.870 -0.173 0.000 1.034 142 L CA -1.823 52.842 54.840 -0.292 0.000 0.806 142 L CB 0.974 42.784 42.059 -0.416 0.000 1.244 142 L HN 0.444 nan 8.230 nan 0.000 0.447 143 P HA -0.173 nan 4.420 nan 0.000 0.219 143 P C 0.564 177.846 177.300 -0.031 0.000 1.146 143 P CA 1.072 64.128 63.100 -0.074 0.000 0.808 143 P CB 0.029 31.662 31.700 -0.112 0.000 0.779 144 D N -1.782 118.570 120.400 -0.080 0.000 2.349 144 D HA 0.047 4.687 4.640 0.000 0.000 0.224 144 D C 1.418 177.691 176.300 -0.046 0.000 1.029 144 D CA 0.695 54.666 54.000 -0.049 0.000 0.879 144 D CB -0.899 39.861 40.800 -0.066 0.000 0.906 144 D HN 0.234 nan 8.370 nan 0.000 0.528 145 G N 0.089 108.846 108.800 -0.073 0.000 2.175 145 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 145 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 145 G C 0.400 175.218 174.900 -0.136 0.000 0.982 145 G CA 0.374 45.435 45.100 -0.066 0.000 0.641 145 G HN 0.806 nan 8.290 nan 0.000 0.527 146 S N -0.316 115.284 115.700 -0.167 0.000 2.617 146 S HA 0.656 5.126 4.470 0.000 0.000 0.269 146 S C -0.274 174.123 174.600 -0.338 0.000 1.292 146 S CA -0.270 57.839 58.200 -0.151 0.000 1.010 146 S CB 1.269 64.400 63.200 -0.115 0.000 0.944 146 S HN 0.455 nan 8.310 nan 0.000 0.536 147 H N -0.408 118.614 119.070 -0.081 0.000 2.539 147 H HA 0.629 5.185 4.556 0.000 0.000 0.332 147 H C -0.077 175.182 175.328 -0.116 0.000 1.031 147 H CA -0.596 55.391 56.048 -0.102 0.000 1.206 147 H CB 1.554 31.288 29.762 -0.046 0.000 1.446 147 H HN 0.720 nan 8.280 nan 0.000 0.496 148 V N -0.192 119.665 119.914 -0.094 0.000 3.074 148 V HA 0.511 4.631 4.120 0.000 0.000 0.314 148 V C -0.205 175.824 176.094 -0.108 0.000 1.117 148 V CA -1.436 60.814 62.300 -0.083 0.000 1.014 148 V CB 1.946 33.709 31.823 -0.101 0.000 1.057 148 V HN 0.629 nan 8.190 nan 0.000 0.438 149 K N 1.231 121.613 120.400 -0.030 0.000 2.561 149 K HA 0.104 4.425 4.320 0.000 0.000 0.280 149 K C -0.839 175.745 176.600 -0.026 0.000 0.975 149 K CA 0.241 56.535 56.287 0.011 0.000 1.024 149 K CB -0.031 32.504 32.500 0.058 0.000 0.883 149 K HN 0.676 nan 8.250 nan 0.000 0.496 150 Y N 2.568 122.930 120.300 0.103 0.000 2.497 150 Y HA 0.025 4.575 4.550 0.000 0.000 0.334 150 Y C -1.408 174.513 175.900 0.035 0.000 1.199 150 Y CA -1.234 56.913 58.100 0.079 0.000 1.425 150 Y CB -0.059 38.437 38.460 0.059 0.000 1.291 150 Y HN 0.540 nan 8.280 nan 0.000 0.562 151 P HA 0.159 nan 4.420 nan 0.000 0.280 151 P C -1.233 176.090 177.300 0.038 0.000 1.272 151 P CA -0.989 62.129 63.100 0.030 0.000 0.819 151 P CB 0.886 32.528 31.700 -0.097 0.000 1.122 152 K N 1.908 122.309 120.400 0.002 0.000 2.430 152 K HA 0.096 4.416 4.320 0.000 0.000 0.280 152 K C -1.832 174.753 176.600 -0.025 0.000 1.063 152 K CA -0.977 55.303 56.287 -0.011 0.000 1.071 152 K CB -0.388 32.100 32.500 -0.020 0.000 0.899 152 K HN 0.331 nan 8.250 nan 0.000 0.473 153 P HA 0.131 nan 4.420 nan 0.000 0.278 153 P C -1.284 175.987 177.300 -0.048 0.000 1.258 153 P CA -0.477 62.600 63.100 -0.038 0.000 0.811 153 P CB 0.816 32.485 31.700 -0.052 0.000 1.063 154 R N 0.814 121.285 120.500 -0.048 0.000 2.255 154 R HA 0.557 4.897 4.340 0.000 0.000 0.326 154 R C -0.312 175.947 176.300 -0.069 0.000 0.986 154 R CA -0.660 55.409 56.100 -0.052 0.000 0.847 154 R CB 0.580 30.854 30.300 -0.043 0.000 1.111 154 R HN 0.564 nan 8.270 nan 0.000 0.452 155 A N 5.702 128.475 122.820 -0.078 0.000 2.524 155 A HA 0.151 4.471 4.320 0.000 0.000 0.250 155 A C 0.173 177.711 177.584 -0.078 0.000 1.078 155 A CA -0.244 51.733 52.037 -0.100 0.000 0.761 155 A CB 0.090 19.034 19.000 -0.094 0.000 1.012 155 A HN 0.788 nan 8.150 nan 0.000 0.500 156 L N 2.876 124.046 121.223 -0.088 0.000 2.490 156 L HA 0.059 4.400 4.340 0.000 0.000 0.274 156 L C 0.801 177.634 176.870 -0.060 0.000 1.201 156 L CA -0.141 54.651 54.840 -0.081 0.000 0.869 156 L CB 0.277 42.267 42.059 -0.115 0.000 1.123 156 L HN 0.663 nan 8.230 nan 0.000 0.484 157 E N 1.945 122.117 120.200 -0.048 0.000 2.398 157 E HA -0.004 4.346 4.350 0.000 0.000 0.263 157 E C 0.951 177.532 176.600 -0.033 0.000 1.046 157 E CA 0.385 56.771 56.400 -0.023 0.000 0.908 157 E CB 1.009 30.700 29.700 -0.015 0.000 0.963 157 E HN 0.735 nan 8.360 nan 0.000 0.431 158 A N 3.212 126.046 122.820 0.024 0.000 1.954 158 A HA -0.320 4.000 4.320 0.000 0.000 0.222 158 A C 2.188 179.792 177.584 0.034 0.000 1.199 158 A CA 2.890 54.977 52.037 0.084 0.000 0.657 158 A CB -0.779 18.327 19.000 0.178 0.000 0.823 158 A HN 0.666 nan 8.150 nan 0.000 0.463 159 S N -0.738 114.975 115.700 0.022 0.000 2.453 159 S HA -0.101 4.369 4.470 0.000 0.000 0.231 159 S C 1.544 176.135 174.600 -0.015 0.000 1.005 159 S CA 1.223 59.433 58.200 0.015 0.000 0.949 159 S CB -0.352 62.857 63.200 0.015 0.000 0.774 159 S HN 0.702 nan 8.310 nan 0.000 0.510 160 E N 0.890 121.061 120.200 -0.049 0.000 2.216 160 E HA 0.109 4.459 4.350 0.000 0.000 0.192 160 E C 1.814 178.350 176.600 -0.108 0.000 0.988 160 E CA 0.729 57.089 56.400 -0.067 0.000 0.834 160 E CB -0.290 29.365 29.700 -0.074 0.000 0.772 160 E HN 0.568 nan 8.360 nan 0.000 0.479 161 I N 1.935 122.389 120.570 -0.193 0.000 2.151 161 I HA -0.230 3.940 4.170 0.000 0.000 0.243 161 I C -0.718 175.354 176.117 -0.075 0.000 1.080 161 I CA 1.148 62.261 61.300 -0.310 0.000 1.339 161 I CB -1.260 36.318 38.000 -0.703 0.000 1.039 161 I HN 0.098 nan 8.210 nan 0.000 0.409 162 P HA -0.165 nan 4.420 nan 0.000 0.219 162 P C 1.429 178.759 177.300 0.050 0.000 1.146 162 P CA 1.543 64.674 63.100 0.051 0.000 0.808 162 P CB -0.184 31.547 31.700 0.052 0.000 0.779 163 R N -0.453 120.061 120.500 0.024 0.000 2.096 163 R HA -0.055 4.285 4.340 0.000 0.000 0.235 163 R C 2.243 178.576 176.300 0.055 0.000 1.127 163 R CA 1.120 57.236 56.100 0.028 0.000 0.968 163 R CB -0.911 29.392 30.300 0.004 0.000 0.861 163 R HN 0.094 nan 8.270 nan 0.000 0.440 164 V N 0.083 120.038 119.914 0.069 0.000 2.379 164 V HA -0.183 3.937 4.120 0.000 0.000 0.245 164 V C 2.267 178.544 176.094 0.305 0.000 1.044 164 V CA 1.372 63.760 62.300 0.148 0.000 1.036 164 V CB -0.284 31.608 31.823 0.115 0.000 0.664 164 V HN 0.110 nan 8.190 nan 0.000 0.453 165 V N -0.203 119.874 119.914 0.272 0.000 2.324 165 V HA -0.269 3.851 4.120 0.000 0.000 0.250 165 V C 2.688 178.885 176.094 0.172 0.000 1.060 165 V CA 2.067 64.483 62.300 0.195 0.000 1.042 165 V CB -0.608 31.265 31.823 0.084 0.000 0.650 165 V HN 0.523 nan 8.190 nan 0.000 0.450 166 E N -0.125 120.147 120.200 0.119 0.000 2.110 166 E HA -0.212 4.138 4.350 0.000 0.000 0.193 166 E C 2.015 178.673 176.600 0.095 0.000 0.988 166 E CA 1.225 57.678 56.400 0.088 0.000 0.804 166 E CB -0.378 29.358 29.700 0.059 0.000 0.745 166 E HN 0.611 nan 8.360 nan 0.000 0.458 167 D N -0.409 120.050 120.400 0.098 0.000 2.123 167 D HA -0.175 4.465 4.640 0.000 0.000 0.196 167 D C 1.898 178.225 176.300 0.044 0.000 0.992 167 D CA 0.960 54.988 54.000 0.047 0.000 0.833 167 D CB -0.422 40.375 40.800 -0.005 0.000 0.954 167 D HN 0.297 nan 8.370 nan 0.000 0.455 168 Y N 0.602 120.926 120.300 0.040 0.000 2.224 168 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 168 Y C 2.769 178.666 175.900 -0.004 0.000 1.146 168 Y CA 0.758 58.868 58.100 0.016 0.000 1.182 168 Y CB -0.454 37.992 38.460 -0.023 0.000 0.983 168 Y HN 0.060 nan 8.280 nan 0.000 0.524 169 C N -0.287 119.105 119.300 0.153 0.000 2.432 169 C HA -0.186 4.274 4.460 0.000 0.000 0.277 169 C C 2.828 177.851 174.990 0.056 0.000 1.249 169 C CA 1.063 60.127 59.018 0.076 0.000 1.725 169 C CB -1.369 26.405 27.740 0.056 0.000 2.028 169 C HN 0.640 nan 8.230 nan 0.000 0.477 170 L N 0.779 122.039 121.223 0.062 0.000 2.083 170 L HA -0.129 4.211 4.340 0.000 0.000 0.209 170 L C 2.403 179.307 176.870 0.057 0.000 1.083 170 L CA 1.922 56.797 54.840 0.058 0.000 0.752 170 L CB -0.435 41.664 42.059 0.067 0.000 0.899 170 L HN 0.268 nan 8.230 nan 0.000 0.433 171 S N 0.280 116.013 115.700 0.055 0.000 2.387 171 S HA -0.016 4.455 4.470 0.000 0.000 0.226 171 S C 2.107 176.703 174.600 -0.006 0.000 1.026 171 S CA 0.977 59.200 58.200 0.038 0.000 0.972 171 S CB -0.255 62.954 63.200 0.015 0.000 0.814 171 S HN 0.685 nan 8.310 nan 0.000 0.477 172 A N 1.536 124.356 122.820 -0.000 0.000 1.898 172 A HA 0.027 4.347 4.320 0.000 0.000 0.216 172 A C 2.092 179.658 177.584 -0.030 0.000 1.181 172 A CA 1.063 53.077 52.037 -0.039 0.000 0.620 172 A CB -0.714 18.274 19.000 -0.020 0.000 0.819 172 A HN 0.429 nan 8.150 nan 0.000 0.442 173 L N -0.324 120.901 121.223 0.003 0.000 2.046 173 L HA -0.226 4.114 4.340 0.000 0.000 0.208 173 L C 2.401 179.287 176.870 0.027 0.000 1.077 173 L CA 1.677 56.526 54.840 0.015 0.000 0.747 173 L CB -0.605 41.469 42.059 0.025 0.000 0.896 173 L HN 0.496 nan 8.230 nan 0.000 0.432 174 N N -0.507 118.213 118.700 0.034 0.000 2.166 174 N HA -0.172 4.568 4.740 0.000 0.000 0.186 174 N C 1.895 177.444 175.510 0.065 0.000 1.019 174 N CA 0.919 54.002 53.050 0.056 0.000 0.856 174 N CB -0.071 38.457 38.487 0.068 0.000 0.993 174 N HN 0.335 nan 8.380 nan 0.000 0.426 175 A N 1.430 124.256 122.820 0.009 0.000 1.902 175 A HA -0.111 4.209 4.320 0.000 0.000 0.217 175 A C 1.972 179.652 177.584 0.160 0.000 1.181 175 A CA 0.980 53.031 52.037 0.024 0.000 0.623 175 A CB -0.328 18.514 19.000 -0.263 0.000 0.818 175 A HN 0.138 nan 8.150 nan 0.000 0.443 176 I N -0.137 120.474 120.570 0.068 0.000 2.315 176 I HA -0.166 4.004 4.170 0.000 0.000 0.248 176 I C 2.489 178.658 176.117 0.087 0.000 1.117 176 I CA 1.243 62.592 61.300 0.081 0.000 1.404 176 I CB -1.340 36.684 38.000 0.039 0.000 1.071 176 I HN 0.350 nan 8.210 nan 0.000 0.419 177 R N 0.790 121.335 120.500 0.076 0.000 2.096 177 R HA -0.092 4.248 4.340 0.000 0.000 0.235 177 R C 2.174 178.521 176.300 0.079 0.000 1.127 177 R CA 1.480 57.623 56.100 0.071 0.000 0.968 177 R CB -0.387 29.953 30.300 0.066 0.000 0.861 177 R HN 0.332 nan 8.270 nan 0.000 0.440 178 A N -0.112 122.770 122.820 0.103 0.000 2.216 178 A HA 0.091 4.411 4.320 0.000 0.000 0.214 178 A C 1.546 179.121 177.584 -0.015 0.000 1.160 178 A CA 1.185 53.268 52.037 0.078 0.000 0.725 178 A CB -0.232 18.853 19.000 0.141 0.000 0.784 178 A HN 0.519 nan 8.150 nan 0.000 0.472 179 G N -2.555 106.268 108.800 0.039 0.000 2.176 179 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 179 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 179 G C 0.066 175.047 174.900 0.135 0.000 0.986 179 G CA -0.102 45.043 45.100 0.075 0.000 0.643 179 G HN 0.304 nan 8.290 nan 0.000 0.522 180 F N 2.069 122.037 119.950 0.030 0.000 2.629 180 F HA 0.182 4.709 4.527 0.000 0.000 0.369 180 F C 1.730 177.592 175.800 0.103 0.000 1.125 180 F CA 0.895 58.893 58.000 -0.004 0.000 1.330 180 F CB 0.535 39.422 39.000 -0.189 0.000 1.071 180 F HN 0.067 nan 8.300 nan 0.000 0.595 181 D N 1.445 122.108 120.400 0.438 0.000 2.269 181 D HA 0.079 4.720 4.640 0.000 0.000 0.208 181 D C 1.065 177.462 176.300 0.161 0.000 0.963 181 D CA 1.181 55.441 54.000 0.433 0.000 0.864 181 D CB 0.254 41.358 40.800 0.505 0.000 0.936 181 D HN 0.670 nan 8.370 nan 0.000 0.505 182 G N 0.270 108.812 108.800 -0.430 0.000 2.427 182 G HA2 0.427 4.387 3.960 0.000 0.000 0.306 182 G HA3 0.427 4.387 3.960 0.000 0.000 0.306 182 G C -1.806 172.356 174.900 -1.229 0.000 1.280 182 G CA -0.587 43.811 45.100 -1.170 0.000 0.837 182 G HN 0.104 nan 8.290 nan 0.000 0.482 183 I N -2.539 117.382 120.570 -1.083 0.000 2.934 183 I HA 0.879 5.049 4.170 0.000 0.000 0.306 183 I C -0.719 175.287 176.117 -0.185 0.000 1.110 183 I CA -1.159 59.833 61.300 -0.514 0.000 1.019 183 I CB 2.557 40.366 38.000 -0.319 0.000 1.227 183 I HN 0.633 nan 8.210 nan 0.000 0.434 184 E N 3.942 124.158 120.200 0.026 0.000 2.171 184 E HA 0.471 4.822 4.350 0.000 0.000 0.271 184 E C -1.247 175.385 176.600 0.054 0.000 0.916 184 E CA -0.883 55.589 56.400 0.121 0.000 0.774 184 E CB 1.388 31.248 29.700 0.267 0.000 1.128 184 E HN 0.594 nan 8.360 nan 0.000 0.403 185 I N 4.663 125.248 120.570 0.025 0.000 2.337 185 I HA 0.022 4.192 4.170 0.000 0.000 0.291 185 I C 0.213 176.392 176.117 0.104 0.000 1.046 185 I CA -0.222 61.117 61.300 0.066 0.000 1.324 185 I CB 0.258 38.223 38.000 -0.059 0.000 1.409 185 I HN 0.584 nan 8.210 nan 0.000 0.494 186 H N 6.578 125.694 119.070 0.077 0.000 3.109 186 H HA 0.274 4.830 4.556 0.000 0.000 0.266 186 H C 0.802 176.198 175.328 0.113 0.000 1.334 186 H CA -0.296 55.768 56.048 0.026 0.000 1.456 186 H CB 0.397 30.139 29.762 -0.034 0.000 1.587 186 H HN 0.702 nan 8.280 nan 0.000 0.500 187 G N 3.235 112.184 108.800 0.248 0.000 3.820 187 G HA2 0.483 4.444 3.960 0.000 0.000 0.293 187 G HA3 0.483 4.444 3.960 0.000 0.000 0.293 187 G C 0.063 175.101 174.900 0.229 0.000 1.152 187 G CA 0.308 45.540 45.100 0.220 0.000 0.921 187 G HN 0.722 nan 8.290 nan 0.000 0.544 188 A N -0.925 122.095 122.820 0.334 0.000 2.387 188 A HA 0.737 5.057 4.320 0.000 0.000 0.298 188 A C 0.568 178.458 177.584 0.511 0.000 1.165 188 A CA -0.601 51.548 52.037 0.187 0.000 0.814 188 A CB 0.442 19.219 19.000 -0.372 0.000 1.357 188 A HN 0.663 nan 8.150 nan 0.000 0.443 189 H N -0.945 118.265 119.070 0.234 0.000 2.992 189 H HA -0.217 4.339 4.556 0.000 0.000 0.266 189 H C 1.209 176.479 175.328 -0.097 0.000 1.200 189 H CA 0.942 57.124 56.048 0.225 0.000 1.135 189 H CB -1.475 28.568 29.762 0.468 0.000 1.282 189 H HN 2.265 nan 8.280 nan 0.000 0.351 190 G N -1.040 107.752 108.800 -0.013 0.000 2.143 190 G HA2 -0.355 3.605 3.960 0.000 0.000 0.248 190 G HA3 -0.355 3.605 3.960 0.000 0.000 0.248 190 G C 0.032 174.732 174.900 -0.334 0.000 0.991 190 G CA 0.683 45.626 45.100 -0.261 0.000 0.689 190 G HN 0.630 nan 8.290 nan 0.000 0.522 191 Y N -1.599 118.807 120.300 0.176 0.000 2.378 191 Y HA 0.517 5.067 4.550 0.000 0.000 0.351 191 Y C 1.836 177.843 175.900 0.179 0.000 1.351 191 Y CA -0.558 57.638 58.100 0.160 0.000 1.616 191 Y CB 0.059 38.665 38.460 0.244 0.000 1.622 191 Y HN 0.044 nan 8.280 nan 0.000 0.568 192 L N 0.717 122.194 121.223 0.423 0.000 1.997 192 L HA -0.258 4.082 4.340 0.000 0.000 0.216 192 L C 1.786 178.962 176.870 0.511 0.000 1.074 192 L CA 1.866 56.930 54.840 0.372 0.000 0.763 192 L CB -0.888 41.387 42.059 0.360 0.000 0.890 192 L HN 0.699 nan 8.230 nan 0.000 0.434 193 I N -0.715 120.184 120.570 0.549 0.000 2.286 193 I HA -0.265 3.905 4.170 0.000 0.000 0.248 193 I C 2.095 178.463 176.117 0.419 0.000 1.115 193 I CA 1.544 63.163 61.300 0.532 0.000 1.392 193 I CB -0.417 37.743 38.000 0.266 0.000 1.065 193 I HN 0.333 nan 8.210 nan 0.000 0.418 194 D N 0.469 121.059 120.400 0.317 0.000 2.178 194 D HA -0.175 4.465 4.640 0.000 0.000 0.202 194 D C 2.206 178.592 176.300 0.145 0.000 0.974 194 D CA 1.087 55.215 54.000 0.214 0.000 0.841 194 D CB 0.054 40.962 40.800 0.180 0.000 0.953 194 D HN 0.299 nan 8.370 nan 0.000 0.478 195 Q N -1.262 118.604 119.800 0.110 0.000 2.226 195 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 195 Q C 1.572 177.469 176.000 -0.173 0.000 0.975 195 Q CA 0.918 56.684 55.803 -0.062 0.000 0.866 195 Q CB -0.060 28.598 28.738 -0.133 0.000 0.915 195 Q HN 0.378 nan 8.270 nan 0.000 0.440 196 F N -0.532 119.463 119.950 0.075 0.000 2.219 196 F HA -0.031 4.496 4.527 0.000 0.000 0.294 196 F C 1.815 177.677 175.800 0.103 0.000 1.086 196 F CA 0.601 58.657 58.000 0.093 0.000 1.330 196 F CB -0.024 39.081 39.000 0.176 0.000 1.047 196 F HN -0.019 nan 8.300 nan 0.000 0.495 197 L N -0.362 121.038 121.223 0.294 0.000 2.056 197 L HA -0.111 4.229 4.340 0.000 0.000 0.207 197 L C 0.835 177.776 176.870 0.118 0.000 1.078 197 L CA 0.960 55.913 54.840 0.190 0.000 0.749 197 L CB -0.399 41.758 42.059 0.163 0.000 0.901 197 L HN -0.142 nan 8.230 nan 0.000 0.433 198 K N 1.448 121.901 120.400 0.087 0.000 2.339 198 K HA 0.003 4.323 4.320 0.000 0.000 0.286 198 K C 0.377 176.996 176.600 0.031 0.000 1.050 198 K CA -0.011 56.306 56.287 0.051 0.000 0.956 198 K CB 1.040 33.558 32.500 0.029 0.000 0.990 198 K HN 0.129 nan 8.250 nan 0.000 0.475 199 D N 1.674 122.093 120.400 0.033 0.000 2.347 199 D HA -0.069 4.571 4.640 0.000 0.000 0.215 199 D C 1.327 177.632 176.300 0.007 0.000 0.976 199 D CA 0.547 54.560 54.000 0.022 0.000 0.884 199 D CB -0.160 40.657 40.800 0.029 0.000 0.915 199 D HN 0.620 nan 8.370 nan 0.000 0.526 200 G N 0.279 109.083 108.800 0.006 0.000 2.471 200 G HA2 -0.072 3.888 3.960 0.000 0.000 0.219 200 G HA3 -0.072 3.888 3.960 0.000 0.000 0.219 200 G C 1.571 176.456 174.900 -0.024 0.000 1.125 200 G CA 0.633 45.731 45.100 -0.002 0.000 0.775 200 G HN 0.402 nan 8.290 nan 0.000 0.548 201 I N -0.912 119.633 120.570 -0.042 0.000 3.443 201 I HA 0.119 4.289 4.170 0.000 0.000 0.277 201 I C 0.536 176.593 176.117 -0.100 0.000 1.169 201 I CA -0.261 60.990 61.300 -0.081 0.000 1.419 201 I CB 0.108 38.043 38.000 -0.108 0.000 1.331 201 I HN -0.096 nan 8.210 nan 0.000 0.458 202 N N 3.144 121.790 118.700 -0.090 0.000 2.434 202 N HA -0.053 4.688 4.740 0.000 0.000 0.273 202 N C -0.311 175.169 175.510 -0.050 0.000 1.210 202 N CA 0.265 53.255 53.050 -0.102 0.000 0.992 202 N CB 0.080 38.541 38.487 -0.043 0.000 1.355 202 N HN 0.266 nan 8.380 nan 0.000 0.495 203 D N 1.523 121.885 120.400 -0.063 0.000 2.460 203 D HA 0.042 4.682 4.640 0.000 0.000 0.229 203 D C 0.165 176.451 176.300 -0.024 0.000 1.170 203 D CA -0.149 53.831 54.000 -0.034 0.000 0.827 203 D CB -0.083 40.695 40.800 -0.036 0.000 0.973 203 D HN 0.290 nan 8.370 nan 0.000 0.496 204 R N -0.396 120.094 120.500 -0.016 0.000 2.582 204 R HA 0.382 4.722 4.340 0.000 0.000 0.271 204 R C 1.093 177.415 176.300 0.036 0.000 1.078 204 R CA 0.289 56.398 56.100 0.016 0.000 1.127 204 R CB 0.694 31.029 30.300 0.058 0.000 1.038 204 R HN 0.184 nan 8.270 nan 0.000 0.500 205 T N -3.604 110.974 114.554 0.039 0.000 3.040 205 T HA 0.029 4.379 4.350 0.000 0.000 0.266 205 T C 0.301 175.026 174.700 0.041 0.000 1.005 205 T CA -0.437 61.684 62.100 0.034 0.000 0.906 205 T CB -0.045 68.835 68.868 0.020 0.000 1.082 205 T HN 0.638 nan 8.240 nan 0.000 0.531 206 D N 1.559 121.999 120.400 0.067 0.000 2.496 206 D HA 0.044 4.684 4.640 0.000 0.000 0.283 206 D C 1.633 177.961 176.300 0.048 0.000 1.214 206 D CA -0.488 53.553 54.000 0.068 0.000 1.089 206 D CB 0.293 41.157 40.800 0.108 0.000 1.141 206 D HN 0.139 nan 8.370 nan 0.000 0.580 207 Q N -0.853 118.940 119.800 -0.011 0.000 2.436 207 Q HA -0.138 4.202 4.340 0.000 0.000 0.209 207 Q C 0.811 176.666 176.000 -0.241 0.000 0.965 207 Q CA 1.074 56.783 55.803 -0.156 0.000 0.910 207 Q CB -0.618 27.960 28.738 -0.267 0.000 0.980 207 Q HN 0.635 nan 8.270 nan 0.000 0.491 208 Y N 0.598 120.948 120.300 0.084 0.000 2.468 208 Y HA 0.448 4.998 4.550 0.000 0.000 0.268 208 Y C 1.184 177.199 175.900 0.192 0.000 1.177 208 Y CA 0.084 58.272 58.100 0.148 0.000 1.265 208 Y CB 0.878 39.456 38.460 0.196 0.000 1.103 208 Y HN 0.195 nan 8.280 nan 0.000 0.522 209 G N -2.000 106.923 108.800 0.205 0.000 2.725 209 G HA2 0.531 4.491 3.960 0.000 0.000 0.288 209 G HA3 0.531 4.491 3.960 0.000 0.000 0.288 209 G C 0.140 175.089 174.900 0.081 0.000 1.399 209 G CA -0.198 44.989 45.100 0.145 0.000 0.859 209 G HN 0.310 nan 8.290 nan 0.000 0.479 210 G N -0.141 108.695 108.800 0.061 0.000 3.298 210 G HA2 0.020 3.981 3.960 0.000 0.000 0.260 210 G HA3 0.020 3.981 3.960 0.000 0.000 0.260 210 G C 1.080 176.005 174.900 0.040 0.000 1.681 210 G CA 0.813 45.937 45.100 0.040 0.000 1.094 210 G HN 2.325 nan 8.290 nan 0.000 0.575 211 S N 1.322 117.043 115.700 0.034 0.000 2.580 211 S HA 0.512 4.982 4.470 0.000 0.000 0.266 211 S C 1.789 176.415 174.600 0.044 0.000 1.354 211 S CA 0.153 58.372 58.200 0.031 0.000 1.008 211 S CB 0.709 63.922 63.200 0.021 0.000 0.898 211 S HN 0.803 nan 8.310 nan 0.000 0.555 212 I N 1.047 121.641 120.570 0.041 0.000 2.226 212 I HA -0.188 3.982 4.170 0.000 0.000 0.245 212 I C 2.892 179.039 176.117 0.051 0.000 1.100 212 I CA 1.639 62.969 61.300 0.050 0.000 1.374 212 I CB -1.624 36.401 38.000 0.043 0.000 1.057 212 I HN 0.851 nan 8.210 nan 0.000 0.413 213 A N 1.247 124.088 122.820 0.035 0.000 1.908 213 A HA -0.255 4.066 4.320 0.000 0.000 0.218 213 A C 2.090 179.691 177.584 0.028 0.000 1.181 213 A CA 2.228 54.280 52.037 0.024 0.000 0.627 213 A CB -1.089 17.916 19.000 0.008 0.000 0.818 213 A HN 0.523 nan 8.150 nan 0.000 0.445 214 N N -1.194 117.524 118.700 0.031 0.000 2.244 214 N HA -0.096 4.645 4.740 0.000 0.000 0.183 214 N C 1.941 177.522 175.510 0.118 0.000 1.016 214 N CA 0.702 53.771 53.050 0.032 0.000 0.866 214 N CB -0.098 38.405 38.487 0.028 0.000 0.980 214 N HN 0.436 nan 8.380 nan 0.000 0.430 215 R N 0.012 120.593 120.500 0.134 0.000 2.148 215 R HA 0.054 4.394 4.340 0.000 0.000 0.223 215 R C 1.660 178.087 176.300 0.212 0.000 1.088 215 R CA 0.714 56.935 56.100 0.202 0.000 0.985 215 R CB -0.068 30.322 30.300 0.150 0.000 0.880 215 R HN 0.318 nan 8.270 nan 0.000 0.451 216 C N -0.216 119.163 119.300 0.132 0.000 2.618 216 C HA 0.134 4.595 4.460 0.000 0.000 0.264 216 C C 2.405 177.442 174.990 0.077 0.000 1.334 216 C CA -0.383 58.692 59.018 0.095 0.000 1.731 216 C CB -0.791 26.981 27.740 0.054 0.000 1.852 216 C HN 0.452 nan 8.230 nan 0.000 0.566 217 R N 0.617 121.180 120.500 0.104 0.000 2.091 217 R HA -0.181 4.159 4.340 0.000 0.000 0.238 217 R C 2.083 178.469 176.300 0.143 0.000 1.136 217 R CA 1.776 57.920 56.100 0.073 0.000 0.959 217 R CB -0.474 29.807 30.300 -0.032 0.000 0.856 217 R HN 0.462 nan 8.270 nan 0.000 0.437 218 F N 1.277 121.235 119.950 0.014 0.000 2.113 218 F HA -0.163 4.364 4.527 0.000 0.000 0.297 218 F C 1.888 177.574 175.800 -0.191 0.000 1.103 218 F CA 1.279 59.161 58.000 -0.197 0.000 1.248 218 F CB -0.779 37.764 39.000 -0.762 0.000 0.999 218 F HN 0.098 nan 8.300 nan 0.000 0.475 219 L N 1.313 122.343 121.223 -0.321 0.000 2.013 219 L HA -0.220 4.120 4.340 0.000 0.000 0.212 219 L C 2.476 179.162 176.870 -0.307 0.000 1.073 219 L CA 2.542 57.152 54.840 -0.384 0.000 0.753 219 L CB -1.221 40.750 42.059 -0.147 0.000 0.890 219 L HN 0.306 nan 8.230 nan 0.000 0.432 220 K N -0.936 119.365 120.400 -0.166 0.000 2.032 220 K HA -0.254 4.067 4.320 0.000 0.000 0.209 220 K C 2.097 178.610 176.600 -0.146 0.000 1.048 220 K CA 2.094 58.309 56.287 -0.118 0.000 0.927 220 K CB -0.236 32.231 32.500 -0.055 0.000 0.712 220 K HN 0.564 nan 8.250 nan 0.000 0.441 221 Q N 0.031 119.740 119.800 -0.151 0.000 2.084 221 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 221 Q C 2.171 178.033 176.000 -0.229 0.000 0.978 221 Q CA 1.662 57.388 55.803 -0.128 0.000 0.844 221 Q CB 0.012 28.734 28.738 -0.027 0.000 0.898 221 Q HN 0.148 nan 8.270 nan 0.000 0.426 222 V N 0.152 119.791 119.914 -0.457 0.000 2.295 222 V HA -0.240 3.880 4.120 0.000 0.000 0.246 222 V C 2.181 178.070 176.094 -0.343 0.000 1.049 222 V CA 1.498 63.466 62.300 -0.553 0.000 1.024 222 V CB -0.427 30.773 31.823 -1.039 0.000 0.648 222 V HN 0.200 nan 8.190 nan 0.000 0.447 223 V N -0.357 119.384 119.914 -0.288 0.000 2.358 223 V HA -0.247 3.873 4.120 0.000 0.000 0.246 223 V C 2.390 178.410 176.094 -0.123 0.000 1.047 223 V CA 1.994 64.183 62.300 -0.184 0.000 1.035 223 V CB -0.640 31.093 31.823 -0.150 0.000 0.658 223 V HN 0.594 nan 8.190 nan 0.000 0.452 224 E N 0.280 120.414 120.200 -0.111 0.000 2.085 224 E HA -0.187 4.163 4.350 0.000 0.000 0.194 224 E C 2.293 178.856 176.600 -0.062 0.000 0.994 224 E CA 1.358 57.715 56.400 -0.071 0.000 0.801 224 E CB -0.470 29.195 29.700 -0.058 0.000 0.743 224 E HN 0.656 nan 8.360 nan 0.000 0.453 225 G N 0.485 109.239 108.800 -0.077 0.000 2.404 225 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 225 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 225 G C 1.706 176.585 174.900 -0.035 0.000 1.174 225 G CA 0.542 45.615 45.100 -0.045 0.000 0.780 225 G HN 0.133 nan 8.290 nan 0.000 0.537 226 V N 0.345 120.227 119.914 -0.053 0.000 2.515 226 V HA -0.116 4.005 4.120 0.000 0.000 0.250 226 V C 2.980 179.047 176.094 -0.045 0.000 1.058 226 V CA 1.112 63.389 62.300 -0.039 0.000 1.064 226 V CB 0.065 31.858 31.823 -0.050 0.000 0.675 226 V HN 0.227 nan 8.190 nan 0.000 0.461 227 V N -0.104 119.778 119.914 -0.052 0.000 2.307 227 V HA -0.223 3.897 4.120 0.000 0.000 0.245 227 V C 2.530 178.607 176.094 -0.029 0.000 1.045 227 V CA 2.394 64.669 62.300 -0.042 0.000 1.024 227 V CB -0.516 31.282 31.823 -0.041 0.000 0.651 227 V HN 0.591 nan 8.190 nan 0.000 0.449 228 S N 0.188 115.872 115.700 -0.026 0.000 2.399 228 S HA -0.137 4.334 4.470 0.000 0.000 0.231 228 S C 2.128 176.720 174.600 -0.013 0.000 1.022 228 S CA 1.296 59.486 58.200 -0.017 0.000 0.983 228 S CB -0.388 62.803 63.200 -0.013 0.000 0.803 228 S HN 0.652 nan 8.310 nan 0.000 0.480 229 A N 1.657 124.468 122.820 -0.014 0.000 1.872 229 A HA 0.123 4.443 4.320 0.000 0.000 0.214 229 A C 1.965 179.543 177.584 -0.010 0.000 1.187 229 A CA 1.345 53.377 52.037 -0.007 0.000 0.614 229 A CB -0.404 18.595 19.000 -0.002 0.000 0.826 229 A HN 0.663 nan 8.150 nan 0.000 0.442 230 I N -5.613 114.945 120.570 -0.020 0.000 4.338 230 I HA 0.550 4.720 4.170 0.000 0.000 0.329 230 I C 0.614 176.719 176.117 -0.020 0.000 1.378 230 I CA 0.108 61.395 61.300 -0.021 0.000 1.170 230 I CB 0.306 38.283 38.000 -0.037 0.000 1.206 230 I HN 0.502 nan 8.210 nan 0.000 0.432 231 G N 1.661 110.448 108.800 -0.021 0.000 2.777 231 G HA2 -0.035 3.925 3.960 0.000 0.000 0.686 231 G HA3 -0.035 3.925 3.960 0.000 0.000 0.686 231 G C 0.588 175.477 174.900 -0.017 0.000 1.177 231 G CA -0.269 44.820 45.100 -0.019 0.000 0.775 231 G HN 0.648 nan 8.290 nan 0.000 0.613 232 A N 1.523 124.335 122.820 -0.014 0.000 1.917 232 A HA 0.024 4.344 4.320 0.000 0.000 0.219 232 A C 2.784 180.381 177.584 0.022 0.000 1.182 232 A CA 3.173 55.207 52.037 -0.005 0.000 0.633 232 A CB -0.716 18.284 19.000 -0.000 0.000 0.819 232 A HN 2.417 nan 8.150 nan 0.000 0.448 233 S N -0.903 114.813 115.700 0.026 0.000 2.555 233 S HA 0.009 4.479 4.470 0.000 0.000 0.230 233 S C 1.187 175.908 174.600 0.201 0.000 0.978 233 S CA 1.083 59.321 58.200 0.063 0.000 0.934 233 S CB -0.161 63.020 63.200 -0.031 0.000 0.766 233 S HN 0.614 nan 8.310 nan 0.000 0.533 234 K N 0.844 121.323 120.400 0.131 0.000 2.399 234 K HA 0.347 4.667 4.320 0.000 0.000 0.204 234 K C -0.940 175.572 176.600 -0.146 0.000 1.023 234 K CA -0.053 56.294 56.287 0.099 0.000 1.127 234 K CB 1.088 33.591 32.500 0.005 0.000 0.856 234 K HN 0.205 nan 8.250 nan 0.000 0.514 235 V N 0.913 120.821 119.914 -0.009 0.000 2.483 235 V HA 0.418 4.538 4.120 0.000 0.000 0.297 235 V C 0.212 176.233 176.094 -0.121 0.000 1.027 235 V CA -1.030 61.213 62.300 -0.094 0.000 0.855 235 V CB 1.592 33.359 31.823 -0.094 0.000 0.995 235 V HN 0.271 nan 8.190 nan 0.000 0.424 236 G N 3.017 111.676 108.800 -0.236 0.000 2.434 236 G HA2 0.669 4.629 3.960 0.000 0.000 0.330 236 G HA3 0.669 4.629 3.960 0.000 0.000 0.330 236 G C -1.218 173.459 174.900 -0.371 0.000 1.155 236 G CA -0.593 43.981 45.100 -0.876 0.000 0.917 236 G HN 0.558 nan 8.290 nan 0.000 0.493 237 V N 0.923 120.654 119.914 -0.305 0.000 2.525 237 V HA 0.463 4.584 4.120 0.000 0.000 0.299 237 V C -0.011 176.046 176.094 -0.062 0.000 1.034 237 V CA -0.817 61.400 62.300 -0.138 0.000 0.863 237 V CB 1.582 33.313 31.823 -0.153 0.000 0.999 237 V HN 0.787 nan 8.190 nan 0.000 0.423 238 R N 3.545 124.011 120.500 -0.056 0.000 2.294 238 R HA 0.793 5.133 4.340 0.000 0.000 0.319 238 R C -0.674 175.535 176.300 -0.152 0.000 0.984 238 R CA -0.275 55.730 56.100 -0.158 0.000 0.861 238 R CB 1.590 31.682 30.300 -0.347 0.000 1.104 238 R HN 0.711 nan 8.270 nan 0.000 0.451 239 V N 0.234 120.069 119.914 -0.133 0.000 3.158 239 V HA 0.778 4.899 4.120 0.000 0.000 0.311 239 V C -0.845 175.239 176.094 -0.016 0.000 1.181 239 V CA -0.708 61.566 62.300 -0.044 0.000 1.054 239 V CB 2.283 34.101 31.823 -0.008 0.000 1.085 239 V HN 0.825 nan 8.190 nan 0.000 0.446 240 S N -1.331 114.410 115.700 0.068 0.000 2.689 240 S HA 0.443 4.913 4.470 0.000 0.000 0.151 240 S C -2.541 172.121 174.600 0.103 0.000 1.155 240 S CA -0.498 57.764 58.200 0.103 0.000 1.144 240 S CB 0.987 64.305 63.200 0.198 0.000 1.526 240 S HN 0.591 nan 8.310 nan 0.000 0.419 241 P HA 0.058 nan 4.420 nan 0.000 0.218 241 P C 1.053 178.400 177.300 0.078 0.000 1.148 241 P CA 1.426 64.575 63.100 0.082 0.000 0.822 241 P CB 0.093 31.841 31.700 0.080 0.000 0.784 242 A N -1.531 121.338 122.820 0.081 0.000 2.574 242 A HA 0.233 4.553 4.320 0.000 0.000 0.283 242 A C 0.421 178.050 177.584 0.074 0.000 1.270 242 A CA -0.085 51.997 52.037 0.076 0.000 0.945 242 A CB -0.316 18.730 19.000 0.076 0.000 1.127 242 A HN -0.003 nan 8.150 nan 0.000 0.522 243 I N 1.469 122.083 120.570 0.074 0.000 2.336 243 I HA 0.204 4.374 4.170 0.000 0.000 0.292 243 I C -0.193 175.970 176.117 0.076 0.000 0.991 243 I CA -0.237 61.099 61.300 0.061 0.000 1.227 243 I CB 1.725 39.736 38.000 0.018 0.000 1.366 243 I HN 0.411 nan 8.210 nan 0.000 0.466 244 D N 4.232 124.691 120.400 0.098 0.000 2.402 244 D HA -0.028 4.612 4.640 0.000 0.000 0.216 244 D C 0.801 177.154 176.300 0.089 0.000 1.128 244 D CA -0.267 53.789 54.000 0.094 0.000 0.833 244 D CB -0.320 40.551 40.800 0.119 0.000 0.971 244 D HN 0.491 nan 8.370 nan 0.000 0.503 245 H N 2.259 121.288 119.070 -0.069 0.000 3.193 245 H HA -0.133 4.423 4.556 0.000 0.000 0.306 245 H C 0.751 175.638 175.328 -0.737 0.000 0.960 245 H CA 0.712 56.540 56.048 -0.367 0.000 1.375 245 H CB 0.392 29.973 29.762 -0.302 0.000 1.321 245 H HN 0.179 nan 8.280 nan 0.000 0.578 246 L N 5.279 125.263 121.223 -2.065 0.000 3.597 246 L HA -0.307 4.033 4.340 0.000 0.000 0.440 246 L C 0.010 176.373 176.870 -0.845 0.000 1.277 246 L CA 0.767 54.462 54.840 -1.908 0.000 0.852 246 L CB -1.434 39.711 42.059 -1.522 0.000 1.708 246 L HN 0.884 nan 8.230 nan 0.000 0.885 247 D N -1.940 118.237 120.400 -0.372 0.000 2.811 247 D HA -0.211 4.429 4.640 0.000 0.000 0.231 247 D C 0.884 177.127 176.300 -0.094 0.000 1.157 247 D CA 1.479 55.451 54.000 -0.048 0.000 0.716 247 D CB -0.610 40.185 40.800 -0.008 0.000 1.077 247 D HN 0.728 nan 8.370 nan 0.000 0.428 248 A N 0.836 123.580 122.820 -0.126 0.000 3.078 248 A HA 0.454 4.774 4.320 0.000 0.000 0.279 248 A C 0.862 178.444 177.584 -0.004 0.000 1.594 248 A CA 0.205 52.197 52.037 -0.076 0.000 1.301 248 A CB 0.096 19.043 19.000 -0.088 0.000 1.162 248 A HN 0.196 nan 8.150 nan 0.000 0.585 249 T N -1.173 113.388 114.554 0.012 0.000 2.929 249 T HA 0.571 4.921 4.350 0.000 0.000 0.284 249 T C -0.781 173.938 174.700 0.032 0.000 1.014 249 T CA -0.527 61.594 62.100 0.036 0.000 1.051 249 T CB 1.436 70.334 68.868 0.050 0.000 1.028 249 T HN 0.419 nan 8.240 nan 0.000 0.485 250 D N 0.534 120.959 120.400 0.041 0.000 2.457 250 D HA 0.438 5.078 4.640 0.000 0.000 0.240 250 D C 1.269 177.593 176.300 0.039 0.000 1.041 250 D CA -0.477 53.547 54.000 0.040 0.000 0.861 250 D CB 1.940 42.769 40.800 0.048 0.000 1.394 250 D HN 0.545 nan 8.370 nan 0.000 0.473 251 S N 1.924 117.645 115.700 0.034 0.000 2.447 251 S HA -0.075 4.395 4.470 0.000 0.000 0.233 251 S C 0.546 175.166 174.600 0.033 0.000 1.006 251 S CA 0.465 58.684 58.200 0.031 0.000 0.957 251 S CB 0.107 63.323 63.200 0.027 0.000 0.773 251 S HN 0.515 nan 8.310 nan 0.000 0.507 252 D N 0.729 121.151 120.400 0.037 0.000 2.527 252 D HA 0.376 5.017 4.640 0.000 0.000 0.242 252 D C -2.518 173.809 176.300 0.044 0.000 1.285 252 D CA -1.944 52.078 54.000 0.037 0.000 0.886 252 D CB 1.436 42.256 40.800 0.034 0.000 1.402 252 D HN -0.100 nan 8.370 nan 0.000 0.528 253 P HA -0.155 nan 4.420 nan 0.000 0.216 253 P C 1.713 179.048 177.300 0.058 0.000 1.153 253 P CA 0.428 63.562 63.100 0.056 0.000 0.858 253 P CB 0.400 32.136 31.700 0.059 0.000 0.789 254 L N 0.157 121.412 121.223 0.052 0.000 1.971 254 L HA -0.210 4.130 4.340 0.000 0.000 0.215 254 L C 2.074 178.974 176.870 0.050 0.000 1.072 254 L CA 2.533 57.403 54.840 0.051 0.000 0.758 254 L CB -1.632 40.451 42.059 0.041 0.000 0.889 254 L HN -0.021 nan 8.230 nan 0.000 0.433 255 S N -0.952 114.775 115.700 0.044 0.000 2.428 255 S HA -0.138 4.332 4.470 0.000 0.000 0.230 255 S C 1.892 176.521 174.600 0.049 0.000 1.014 255 S CA 1.014 59.239 58.200 0.043 0.000 0.957 255 S CB -0.855 62.367 63.200 0.036 0.000 0.784 255 S HN 0.427 nan 8.310 nan 0.000 0.499 256 L N 2.873 124.128 121.223 0.053 0.000 2.056 256 L HA 0.178 4.519 4.340 0.000 0.000 0.207 256 L C 2.315 179.222 176.870 0.062 0.000 1.078 256 L CA 1.925 56.800 54.840 0.058 0.000 0.749 256 L CB -1.354 40.742 42.059 0.062 0.000 0.901 256 L HN 0.302 nan 8.230 nan 0.000 0.433 257 G N -0.330 108.510 108.800 0.067 0.000 2.418 257 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 257 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 257 G C 1.597 176.542 174.900 0.076 0.000 1.158 257 G CA 1.099 46.245 45.100 0.076 0.000 0.771 257 G HN 0.435 nan 8.290 nan 0.000 0.545 258 L N 0.452 121.716 121.223 0.069 0.000 2.156 258 L HA 0.043 4.384 4.340 0.000 0.000 0.208 258 L C 3.337 180.245 176.870 0.063 0.000 1.095 258 L CA 0.790 55.671 54.840 0.068 0.000 0.770 258 L CB -0.271 41.821 42.059 0.055 0.000 0.914 258 L HN 0.314 nan 8.230 nan 0.000 0.439 259 A N -0.471 122.382 122.820 0.055 0.000 1.929 259 A HA -0.102 4.218 4.320 0.000 0.000 0.216 259 A C 2.311 179.925 177.584 0.049 0.000 1.176 259 A CA 1.287 53.353 52.037 0.048 0.000 0.628 259 A CB -0.578 18.450 19.000 0.046 0.000 0.816 259 A HN 0.171 nan 8.150 nan 0.000 0.444 260 V N -0.472 119.472 119.914 0.050 0.000 2.307 260 V HA -0.208 3.912 4.120 0.000 0.000 0.245 260 V C 2.579 178.700 176.094 0.045 0.000 1.045 260 V CA 1.936 64.258 62.300 0.037 0.000 1.024 260 V CB -0.689 31.152 31.823 0.029 0.000 0.651 260 V HN 0.356 nan 8.190 nan 0.000 0.449 261 V N 0.937 120.894 119.914 0.072 0.000 2.332 261 V HA -0.217 3.903 4.120 0.000 0.000 0.248 261 V C 2.615 178.796 176.094 0.146 0.000 1.055 261 V CA 2.291 64.669 62.300 0.130 0.000 1.038 261 V CB -1.371 30.555 31.823 0.171 0.000 0.651 261 V HN 0.626 nan 8.190 nan 0.000 0.450 262 G N -0.901 107.958 108.800 0.097 0.000 2.422 262 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 262 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 262 G C 1.587 176.526 174.900 0.065 0.000 1.146 262 G CA 1.034 46.180 45.100 0.077 0.000 0.769 262 G HN 0.367 nan 8.290 nan 0.000 0.547 263 M N 0.372 120.003 119.600 0.053 0.000 2.175 263 M HA 0.105 4.585 4.480 0.000 0.000 0.264 263 M C 2.371 178.697 176.300 0.044 0.000 1.063 263 M CA 1.268 56.588 55.300 0.034 0.000 1.119 263 M CB -0.556 32.055 32.600 0.018 0.000 1.377 263 M HN 0.243 nan 8.290 nan 0.000 0.415 264 L N 0.072 121.338 121.223 0.072 0.000 2.109 264 L HA -0.187 4.154 4.340 0.000 0.000 0.207 264 L C 2.128 179.090 176.870 0.153 0.000 1.086 264 L CA 0.705 55.607 54.840 0.104 0.000 0.760 264 L CB -1.014 41.114 42.059 0.116 0.000 0.910 264 L HN 0.279 nan 8.230 nan 0.000 0.437 265 N N 0.597 119.397 118.700 0.165 0.000 2.120 265 N HA -0.212 4.528 4.740 0.000 0.000 0.188 265 N C 1.777 177.318 175.510 0.050 0.000 1.024 265 N CA 1.286 54.396 53.050 0.100 0.000 0.852 265 N CB -0.142 38.392 38.487 0.079 0.000 1.003 265 N HN 0.286 nan 8.380 nan 0.000 0.424 266 K N 0.690 121.117 120.400 0.044 0.000 2.057 266 K HA -0.012 4.308 4.320 0.000 0.000 0.206 266 K C 2.095 178.705 176.600 0.016 0.000 1.050 266 K CA 0.575 56.876 56.287 0.022 0.000 0.935 266 K CB -0.166 32.345 32.500 0.017 0.000 0.715 266 K HN 0.068 nan 8.250 nan 0.000 0.439 267 L N 1.092 122.327 121.223 0.021 0.000 2.046 267 L HA -0.230 4.110 4.340 0.000 0.000 0.208 267 L C 2.363 179.239 176.870 0.011 0.000 1.077 267 L CA 1.456 56.303 54.840 0.010 0.000 0.747 267 L CB -0.144 41.919 42.059 0.008 0.000 0.896 267 L HN 0.297 nan 8.230 nan 0.000 0.432 268 Q N -0.705 119.111 119.800 0.026 0.000 2.084 268 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 268 Q C 2.114 178.114 176.000 0.000 0.000 0.978 268 Q CA 1.464 57.277 55.803 0.018 0.000 0.844 268 Q CB -0.508 28.246 28.738 0.027 0.000 0.898 268 Q HN 0.716 nan 8.270 nan 0.000 0.426 269 G N 0.359 109.158 108.800 -0.001 0.000 2.459 269 G HA2 -0.256 3.705 3.960 0.000 0.000 0.217 269 G HA3 -0.256 3.705 3.960 0.000 0.000 0.217 269 G C 1.496 176.391 174.900 -0.008 0.000 1.183 269 G CA 1.023 46.118 45.100 -0.007 0.000 0.776 269 G HN 0.239 nan 8.290 nan 0.000 0.552 270 V N 0.938 120.849 119.914 -0.005 0.000 2.490 270 V HA -0.159 3.961 4.120 0.000 0.000 0.250 270 V C 2.319 178.408 176.094 -0.009 0.000 1.061 270 V CA 2.117 64.413 62.300 -0.007 0.000 1.064 270 V CB -0.417 31.402 31.823 -0.007 0.000 0.670 270 V HN 0.462 nan 8.190 nan 0.000 0.461 271 N N -0.784 117.911 118.700 -0.009 0.000 2.299 271 N HA 0.173 4.913 4.740 0.000 0.000 0.187 271 N C 1.201 176.703 175.510 -0.013 0.000 1.099 271 N CA 0.796 53.840 53.050 -0.011 0.000 0.867 271 N CB 0.657 39.137 38.487 -0.010 0.000 0.974 271 N HN 0.422 nan 8.380 nan 0.000 0.477 272 G N -0.319 108.473 108.800 -0.014 0.000 2.160 272 G HA2 -0.239 3.722 3.960 0.000 0.000 0.251 272 G HA3 -0.239 3.722 3.960 0.000 0.000 0.251 272 G C -0.154 174.733 174.900 -0.021 0.000 1.008 272 G CA 0.666 45.755 45.100 -0.018 0.000 0.724 272 G HN 0.533 nan 8.290 nan 0.000 0.514 273 S N -1.148 114.541 115.700 -0.018 0.000 2.537 273 S HA 0.586 5.056 4.470 0.000 0.000 0.271 273 S C -0.426 174.170 174.600 -0.006 0.000 1.148 273 S CA -0.722 57.467 58.200 -0.019 0.000 0.868 273 S CB 1.058 64.245 63.200 -0.021 0.000 1.115 273 S HN 0.369 nan 8.310 nan 0.000 0.461 274 K N 2.969 123.366 120.400 -0.006 0.000 2.249 274 K HA 0.366 4.686 4.320 0.000 0.000 0.280 274 K C -0.025 176.603 176.600 0.047 0.000 1.033 274 K CA -0.418 55.880 56.287 0.018 0.000 0.946 274 K CB 0.581 33.082 32.500 0.002 0.000 1.005 274 K HN 0.585 nan 8.250 nan 0.000 0.469 275 L N 1.699 122.973 121.223 0.085 0.000 2.503 275 L HA -0.145 4.196 4.340 0.000 0.000 0.287 275 L C 1.785 178.716 176.870 0.103 0.000 1.252 275 L CA 0.101 54.987 54.840 0.077 0.000 0.835 275 L CB 0.244 42.354 42.059 0.084 0.000 1.099 275 L HN 0.834 nan 8.230 nan 0.000 0.516 276 A N 2.372 125.241 122.820 0.082 0.000 1.902 276 A HA -0.074 4.246 4.320 0.000 0.000 0.217 276 A C 0.314 178.018 177.584 0.199 0.000 1.181 276 A CA 1.788 53.922 52.037 0.161 0.000 0.623 276 A CB -0.340 18.830 19.000 0.284 0.000 0.818 276 A HN 0.770 nan 8.150 nan 0.000 0.443 277 Y N -5.258 115.100 120.300 0.096 0.000 2.732 277 Y HA 0.602 5.152 4.550 0.000 0.000 0.342 277 Y C -1.382 174.500 175.900 -0.031 0.000 1.203 277 Y CA -2.007 56.126 58.100 0.055 0.000 1.092 277 Y CB 0.382 38.787 38.460 -0.092 0.000 1.345 277 Y HN 0.130 nan 8.280 nan 0.000 0.458 278 L N 2.719 123.957 121.223 0.024 0.000 2.307 278 L HA 0.568 4.908 4.340 0.000 0.000 0.284 278 L C -1.167 175.623 176.870 -0.133 0.000 1.023 278 L CA -0.289 54.416 54.840 -0.225 0.000 0.810 278 L CB 1.215 42.839 42.059 -0.725 0.000 1.231 278 L HN 0.904 nan 8.230 nan 0.000 0.423 279 H N 4.483 123.446 119.070 -0.179 0.000 2.589 279 H HA 0.696 5.252 4.556 0.000 0.000 0.335 279 H C -1.697 173.451 175.328 -0.301 0.000 1.019 279 H CA -0.928 54.967 56.048 -0.254 0.000 1.213 279 H CB 1.562 31.325 29.762 0.003 0.000 1.472 279 H HN 0.512 nan 8.280 nan 0.000 0.508 280 V N 4.782 124.535 119.914 -0.268 0.000 2.588 280 V HA 0.197 4.317 4.120 0.000 0.000 0.304 280 V C 0.032 176.080 176.094 -0.077 0.000 1.042 280 V CA -0.786 61.407 62.300 -0.178 0.000 0.877 280 V CB 1.893 33.675 31.823 -0.067 0.000 0.996 280 V HN 0.819 nan 8.190 nan 0.000 0.425 281 T N 5.284 119.813 114.554 -0.042 0.000 2.767 281 T HA 0.440 4.790 4.350 0.000 0.000 0.288 281 T C -0.136 174.612 174.700 0.079 0.000 0.963 281 T CA -0.391 61.730 62.100 0.035 0.000 1.019 281 T CB 0.932 69.869 68.868 0.116 0.000 0.923 281 T HN 0.856 nan 8.240 nan 0.000 0.468 282 Q N 3.938 123.803 119.800 0.109 0.000 2.226 282 Q HA 0.613 4.953 4.340 0.000 0.000 0.256 282 Q C -2.734 173.294 176.000 0.048 0.000 0.962 282 Q CA -2.371 53.490 55.803 0.096 0.000 0.887 282 Q CB 0.962 29.773 28.738 0.122 0.000 1.282 282 Q HN 0.242 nan 8.270 nan 0.000 0.449 283 P HA 0.190 nan 4.420 nan 0.000 0.274 283 P C -1.012 176.303 177.300 0.024 0.000 1.237 283 P CA -0.387 62.737 63.100 0.041 0.000 0.793 283 P CB 0.772 32.515 31.700 0.072 0.000 0.977 284 R N 1.773 122.276 120.500 0.005 0.000 2.502 284 R HA 0.273 4.613 4.340 0.000 0.000 0.300 284 R C -0.200 176.080 176.300 -0.034 0.000 0.984 284 R CA -0.716 55.347 56.100 -0.062 0.000 0.882 284 R CB 0.995 31.217 30.300 -0.131 0.000 1.180 284 R HN 0.596 nan 8.270 nan 0.000 0.444 285 Y N -0.162 120.129 120.300 -0.014 0.000 2.298 285 Y HA 0.284 4.834 4.550 0.000 0.000 0.329 285 Y C 0.337 176.232 175.900 -0.009 0.000 1.293 285 Y CA -0.608 57.493 58.100 0.002 0.000 1.388 285 Y CB 0.524 38.981 38.460 -0.005 0.000 1.309 285 Y HN 0.451 nan 8.280 nan 0.000 0.544 286 H N 2.548 121.663 119.070 0.074 0.000 2.846 286 H HA 0.531 5.087 4.556 0.000 0.000 0.278 286 H C -0.637 174.658 175.328 -0.055 0.000 1.117 286 H CA -0.301 55.693 56.048 -0.091 0.000 1.406 286 H CB 0.494 30.180 29.762 -0.127 0.000 1.445 286 H HN 1.005 nan 8.280 nan 0.000 0.469 287 A N 4.956 127.534 122.820 -0.403 0.000 2.296 287 A HA 0.393 4.714 4.320 0.000 0.000 0.264 287 A C -1.090 176.168 177.584 -0.544 0.000 1.097 287 A CA -0.225 51.682 52.037 -0.216 0.000 0.811 287 A CB 0.420 19.338 19.000 -0.137 0.000 1.072 287 A HN 0.728 nan 8.150 nan 0.000 0.495 300 E N -0.416 119.815 120.200 0.052 0.000 2.060 300 E HA -0.034 4.316 4.350 0.000 0.000 0.189 300 E C 1.457 178.075 176.600 0.029 0.000 0.974 300 E CA 0.631 57.049 56.400 0.031 0.000 0.808 300 E CB 0.126 29.836 29.700 0.016 0.000 0.768 300 E HN 0.479 nan 8.360 nan 0.000 0.453 301 E N 0.218 120.432 120.200 0.023 0.000 2.204 301 E HA -0.180 4.170 4.350 0.000 0.000 0.194 301 E C 1.713 178.338 176.600 0.042 0.000 0.989 301 E CA 0.720 57.134 56.400 0.022 0.000 0.824 301 E CB 0.181 29.884 29.700 0.005 0.000 0.756 301 E HN 0.282 nan 8.360 nan 0.000 0.477 302 E N 0.003 120.239 120.200 0.061 0.000 2.076 302 E HA -0.105 4.245 4.350 0.000 0.000 0.190 302 E C 1.977 178.618 176.600 0.068 0.000 0.979 302 E CA 0.766 57.211 56.400 0.075 0.000 0.807 302 E CB 0.005 29.761 29.700 0.093 0.000 0.761 302 E HN 0.171 nan 8.360 nan 0.000 0.454 303 A N 1.431 124.285 122.820 0.057 0.000 1.969 303 A HA -0.169 4.151 4.320 0.000 0.000 0.218 303 A C 2.000 179.606 177.584 0.037 0.000 1.169 303 A CA 1.175 53.242 52.037 0.051 0.000 0.635 303 A CB -0.215 18.808 19.000 0.038 0.000 0.810 303 A HN 0.003 nan 8.150 nan 0.000 0.445 304 K N -0.792 119.627 120.400 0.031 0.000 2.057 304 K HA -0.110 4.210 4.320 0.000 0.000 0.206 304 K C 1.937 178.550 176.600 0.021 0.000 1.050 304 K CA 1.386 57.684 56.287 0.018 0.000 0.935 304 K CB -0.262 32.249 32.500 0.017 0.000 0.715 304 K HN 0.391 nan 8.250 nan 0.000 0.439 305 L N 1.046 122.293 121.223 0.039 0.000 2.017 305 L HA -0.184 4.156 4.340 0.000 0.000 0.208 305 L C 2.055 178.959 176.870 0.056 0.000 1.073 305 L CA 1.730 56.600 54.840 0.051 0.000 0.745 305 L CB -0.449 41.650 42.059 0.067 0.000 0.894 305 L HN 0.198 nan 8.230 nan 0.000 0.432 306 M N -0.360 119.285 119.600 0.075 0.000 2.108 306 M HA -0.236 4.244 4.480 0.000 0.000 0.261 306 M C 2.382 178.632 176.300 -0.082 0.000 1.066 306 M CA 1.917 57.274 55.300 0.096 0.000 1.107 306 M CB -1.021 31.680 32.600 0.169 0.000 1.356 306 M HN 0.335 nan 8.290 nan 0.000 0.406 307 K N 0.022 120.381 120.400 -0.069 0.000 2.103 307 K HA -0.032 4.288 4.320 0.000 0.000 0.204 307 K C 1.981 178.503 176.600 -0.129 0.000 1.052 307 K CA 1.460 57.671 56.287 -0.126 0.000 0.945 307 K CB 0.093 32.556 32.500 -0.061 0.000 0.722 307 K HN 0.152 nan 8.250 nan 0.000 0.443 308 S N 1.015 116.678 115.700 -0.061 0.000 2.368 308 S HA -0.107 4.363 4.470 0.000 0.000 0.225 308 S C 1.765 176.344 174.600 -0.035 0.000 1.030 308 S CA 1.316 59.496 58.200 -0.033 0.000 0.999 308 S CB -0.309 62.893 63.200 0.004 0.000 0.844 308 S HN 0.252 nan 8.310 nan 0.000 0.459 309 L N 0.946 122.151 121.223 -0.030 0.000 2.093 309 L HA -0.054 4.286 4.340 0.000 0.000 0.208 309 L C 2.915 179.745 176.870 -0.066 0.000 1.085 309 L CA 1.029 55.897 54.840 0.047 0.000 0.755 309 L CB -0.486 41.694 42.059 0.201 0.000 0.904 309 L HN 0.231 nan 8.230 nan 0.000 0.435 310 R N 0.742 120.946 120.500 -0.494 0.000 2.066 310 R HA -0.102 4.238 4.340 0.000 0.000 0.232 310 R C 2.175 178.344 176.300 -0.218 0.000 1.131 310 R CA 1.616 57.254 56.100 -0.770 0.000 0.955 310 R CB -0.367 29.209 30.300 -1.207 0.000 0.851 310 R HN 0.312 nan 8.270 nan 0.000 0.432 311 M N 0.048 119.551 119.600 -0.161 0.000 2.149 311 M HA -0.146 4.334 4.480 0.000 0.000 0.261 311 M C 2.376 178.666 176.300 -0.017 0.000 1.064 311 M CA 1.967 57.225 55.300 -0.070 0.000 1.102 311 M CB -0.337 32.229 32.600 -0.057 0.000 1.369 311 M HN 0.236 nan 8.290 nan 0.000 0.408 312 A N -0.770 122.060 122.820 0.015 0.000 1.929 312 A HA -0.132 4.188 4.320 0.000 0.000 0.216 312 A C 1.016 178.668 177.584 0.113 0.000 1.176 312 A CA 0.594 52.666 52.037 0.058 0.000 0.628 312 A CB -0.608 18.437 19.000 0.076 0.000 0.816 312 A HN 0.532 nan 8.150 nan 0.000 0.444 313 Y N 1.444 121.767 120.300 0.039 0.000 2.359 313 Y HA 0.211 4.762 4.550 0.000 0.000 0.334 313 Y C 0.436 176.381 175.900 0.076 0.000 1.058 313 Y CA -0.626 57.527 58.100 0.088 0.000 1.244 313 Y CB 0.297 38.869 38.460 0.187 0.000 1.187 313 Y HN 0.331 nan 8.280 nan 0.000 0.510 314 N N 5.340 123.630 118.700 -0.683 0.000 2.719 314 N HA 0.424 5.164 4.740 0.000 0.000 0.243 314 N C -0.273 174.708 175.510 -0.881 0.000 1.104 314 N CA 0.520 53.237 53.050 -0.555 0.000 0.981 314 N CB -0.175 38.141 38.487 -0.284 0.000 1.290 314 N HN 1.042 nan 8.380 nan 0.000 0.513 315 G N 0.844 109.234 108.800 -0.683 0.000 2.368 315 G HA2 -0.043 3.917 3.960 0.000 0.000 0.269 315 G HA3 -0.043 3.917 3.960 0.000 0.000 0.269 315 G C -1.314 173.691 174.900 0.175 0.000 1.291 315 G CA -0.705 44.232 45.100 -0.271 0.000 0.903 315 G HN 0.226 nan 8.290 nan 0.000 0.483 316 T N 0.955 115.745 114.554 0.392 0.000 2.794 316 T HA 0.521 4.871 4.350 0.000 0.000 0.296 316 T C -1.050 173.922 174.700 0.455 0.000 0.949 316 T CA 0.361 62.697 62.100 0.393 0.000 1.101 316 T CB 0.657 69.744 68.868 0.366 0.000 0.905 316 T HN 0.478 nan 8.240 nan 0.000 0.516 317 F N 4.168 124.210 119.950 0.154 0.000 2.444 317 F HA 0.602 5.129 4.527 0.000 0.000 0.342 317 F C -0.167 175.595 175.800 -0.064 0.000 1.121 317 F CA -1.132 56.927 58.000 0.098 0.000 0.997 317 F CB 1.264 40.327 39.000 0.105 0.000 1.130 317 F HN 0.380 nan 8.300 nan 0.000 0.454 318 M N 5.472 124.799 119.600 -0.455 0.000 2.167 318 M HA 0.422 4.902 4.480 0.000 0.000 0.333 318 M C -1.135 174.893 176.300 -0.453 0.000 1.030 318 M CA -0.119 54.901 55.300 -0.468 0.000 0.963 318 M CB 0.976 33.143 32.600 -0.722 0.000 1.589 318 M HN 0.560 nan 8.290 nan 0.000 0.431 319 S N 2.194 117.716 115.700 -0.296 0.000 2.616 319 S HA 0.688 5.159 4.470 0.000 0.000 0.277 319 S C -0.719 173.707 174.600 -0.290 0.000 1.234 319 S CA -0.627 57.463 58.200 -0.184 0.000 1.028 319 S CB 1.833 64.980 63.200 -0.089 0.000 0.988 319 S HN 0.757 nan 8.310 nan 0.000 0.522 320 S N -0.114 115.589 115.700 0.004 0.000 2.570 320 S HA 0.762 5.233 4.470 0.000 0.000 0.270 320 S C -0.844 173.936 174.600 0.301 0.000 1.149 320 S CA 0.172 58.416 58.200 0.074 0.000 0.837 320 S CB 1.468 64.727 63.200 0.099 0.000 1.124 320 S HN 1.574 nan 8.310 nan 0.000 0.465 321 G N 0.867 109.834 108.800 0.278 0.000 2.949 321 G HA2 0.447 4.407 3.960 0.000 0.000 0.658 321 G HA3 0.447 4.407 3.960 0.000 0.000 0.658 321 G C 0.820 175.741 174.900 0.036 0.000 1.194 321 G CA 0.325 45.498 45.100 0.121 0.000 1.204 321 G HN 2.059 nan 8.290 nan 0.000 0.524 322 G N -0.073 108.738 108.800 0.018 0.000 2.160 322 G HA2 -0.122 3.838 3.960 0.000 0.000 0.251 322 G HA3 -0.122 3.838 3.960 0.000 0.000 0.251 322 G C 0.422 175.245 174.900 -0.128 0.000 1.008 322 G CA 0.539 45.604 45.100 -0.058 0.000 0.724 322 G HN 1.442 nan 8.290 nan 0.000 0.514 323 F N 1.335 121.239 119.950 -0.076 0.000 2.429 323 F HA 0.496 5.023 4.527 0.000 0.000 0.348 323 F C 1.013 176.926 175.800 0.189 0.000 1.109 323 F CA 0.114 58.070 58.000 -0.073 0.000 1.232 323 F CB 0.912 39.669 39.000 -0.406 0.000 1.157 323 F HN 0.436 nan 8.300 nan 0.000 0.564 324 N N 1.153 120.058 118.700 0.342 0.000 2.906 324 N HA 0.255 4.995 4.740 0.000 0.000 0.327 324 N C 0.592 176.198 175.510 0.160 0.000 1.344 324 N CA -0.798 52.448 53.050 0.328 0.000 0.823 324 N CB 0.405 38.958 38.487 0.110 0.000 1.351 324 N HN 0.403 nan 8.380 nan 0.000 0.604 325 K N -0.113 120.033 120.400 -0.423 0.000 2.032 325 K HA -0.219 4.101 4.320 0.000 0.000 0.209 325 K C 1.395 177.793 176.600 -0.337 0.000 1.048 325 K CA 1.700 57.438 56.287 -0.916 0.000 0.927 325 K CB -0.224 31.538 32.500 -1.229 0.000 0.712 325 K HN 0.750 nan 8.250 nan 0.000 0.441 326 E N 0.531 120.617 120.200 -0.190 0.000 2.077 326 E HA -0.172 4.178 4.350 0.000 0.000 0.193 326 E C 2.225 178.809 176.600 -0.026 0.000 0.989 326 E CA 0.915 57.256 56.400 -0.099 0.000 0.800 326 E CB -0.051 29.605 29.700 -0.073 0.000 0.746 326 E HN 0.317 nan 8.360 nan 0.000 0.452 327 L N 0.109 121.346 121.223 0.023 0.000 2.141 327 L HA -0.062 4.278 4.340 0.000 0.000 0.209 327 L C 2.613 179.649 176.870 0.276 0.000 1.094 327 L CA 1.065 55.957 54.840 0.087 0.000 0.763 327 L CB -0.521 41.503 42.059 -0.060 0.000 0.908 327 L HN 0.289 nan 8.230 nan 0.000 0.437 328 G N -0.449 108.531 108.800 0.300 0.000 2.402 328 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 328 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 328 G C 1.625 176.542 174.900 0.028 0.000 1.162 328 G CA 0.319 45.544 45.100 0.209 0.000 0.777 328 G HN 0.057 nan 8.290 nan 0.000 0.539 329 M N 0.387 119.956 119.600 -0.052 0.000 2.117 329 M HA -0.081 4.399 4.480 0.000 0.000 0.262 329 M C 2.526 178.802 176.300 -0.039 0.000 1.065 329 M CA 1.412 56.648 55.300 -0.107 0.000 1.114 329 M CB -1.144 31.375 32.600 -0.136 0.000 1.361 329 M HN 0.453 nan 8.290 nan 0.000 0.408 330 Q N 0.172 119.971 119.800 -0.000 0.000 2.061 330 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 330 Q C 2.011 178.033 176.000 0.037 0.000 0.984 330 Q CA 2.161 57.975 55.803 0.018 0.000 0.846 330 Q CB -0.063 28.690 28.738 0.024 0.000 0.902 330 Q HN 0.474 nan 8.270 nan 0.000 0.421 331 A N -0.075 122.793 122.820 0.080 0.000 1.898 331 A HA -0.112 4.208 4.320 0.000 0.000 0.216 331 A C 2.201 179.797 177.584 0.019 0.000 1.181 331 A CA 1.511 53.600 52.037 0.086 0.000 0.620 331 A CB -0.646 18.448 19.000 0.157 0.000 0.819 331 A HN 0.314 nan 8.150 nan 0.000 0.442 332 V N -0.102 119.803 119.914 -0.016 0.000 2.307 332 V HA -0.234 3.887 4.120 0.000 0.000 0.245 332 V C 2.759 178.844 176.094 -0.015 0.000 1.045 332 V CA 2.028 64.306 62.300 -0.037 0.000 1.024 332 V CB -0.702 31.079 31.823 -0.069 0.000 0.651 332 V HN 0.641 nan 8.190 nan 0.000 0.449 333 Q N 0.300 120.092 119.800 -0.014 0.000 2.061 333 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 333 Q C 2.166 178.168 176.000 0.004 0.000 0.984 333 Q CA 1.933 57.734 55.803 -0.003 0.000 0.846 333 Q CB -0.216 28.519 28.738 -0.006 0.000 0.902 333 Q HN 0.706 nan 8.270 nan 0.000 0.421 334 Q N -1.404 118.400 119.800 0.006 0.000 2.482 334 Q HA 0.060 4.400 4.340 0.000 0.000 0.209 334 Q C 0.825 176.827 176.000 0.003 0.000 0.961 334 Q CA 0.486 56.293 55.803 0.007 0.000 0.945 334 Q CB 0.219 28.964 28.738 0.011 0.000 1.012 334 Q HN 0.645 nan 8.270 nan 0.000 0.515 335 G N 1.058 109.860 108.800 0.002 0.000 2.159 335 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 335 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 335 G C 0.329 175.218 174.900 -0.017 0.000 0.977 335 G CA 0.453 45.552 45.100 -0.002 0.000 0.652 335 G HN 0.342 nan 8.290 nan 0.000 0.531 336 D N 0.297 120.691 120.400 -0.010 0.000 2.277 336 D HA 0.401 5.041 4.640 0.000 0.000 0.208 336 D C 1.377 177.673 176.300 -0.007 0.000 0.962 336 D CA 1.616 55.600 54.000 -0.027 0.000 0.865 336 D CB 0.233 41.051 40.800 0.030 0.000 0.939 336 D HN 1.136 nan 8.370 nan 0.000 0.510 337 A N 0.058 122.903 122.820 0.042 0.000 2.574 337 A HA 0.343 4.664 4.320 0.000 0.000 0.297 337 A C -0.127 177.447 177.584 -0.016 0.000 1.062 337 A CA -0.683 51.427 52.037 0.121 0.000 0.686 337 A CB 1.413 20.465 19.000 0.086 0.000 1.285 337 A HN -0.255 nan 8.150 nan 0.000 0.403 338 D N 0.418 120.775 120.400 -0.070 0.000 2.213 338 D HA 0.133 4.773 4.640 0.000 0.000 0.205 338 D C 0.243 176.263 176.300 -0.468 0.000 0.961 338 D CA 1.333 55.116 54.000 -0.362 0.000 0.853 338 D CB 0.274 40.719 40.800 -0.591 0.000 0.967 338 D HN 0.449 nan 8.370 nan 0.000 0.496 339 L N 0.516 121.524 121.223 -0.358 0.000 2.388 339 L HA 0.467 4.807 4.340 0.000 0.000 0.264 339 L C -0.972 175.696 176.870 -0.338 0.000 0.998 339 L CA -0.873 53.756 54.840 -0.352 0.000 0.817 339 L CB 3.286 45.087 42.059 -0.431 0.000 1.338 339 L HN -0.361 nan 8.230 nan 0.000 0.414 340 V N 0.798 120.524 119.914 -0.313 0.000 2.525 340 V HA 0.376 4.496 4.120 0.000 0.000 0.299 340 V C -0.063 175.808 176.094 -0.372 0.000 1.034 340 V CA -0.587 61.411 62.300 -0.503 0.000 0.863 340 V CB 1.898 33.383 31.823 -0.563 0.000 0.999 340 V HN 0.873 nan 8.190 nan 0.000 0.423 341 S N 4.418 119.862 115.700 -0.426 0.000 2.578 341 S HA 0.781 5.251 4.470 0.000 0.000 0.283 341 S C -1.172 173.264 174.600 -0.273 0.000 1.195 341 S CA -0.502 57.583 58.200 -0.193 0.000 1.050 341 S CB 1.056 64.171 63.200 -0.142 0.000 1.012 341 S HN 0.489 nan 8.310 nan 0.000 0.511 342 Y N 0.567 120.941 120.300 0.124 0.000 2.361 342 Y HA 0.613 5.163 4.550 0.000 0.000 0.337 342 Y C 1.018 177.014 175.900 0.160 0.000 0.965 342 Y CA -0.561 57.633 58.100 0.156 0.000 1.091 342 Y CB 2.323 40.858 38.460 0.124 0.000 1.182 342 Y HN 0.903 nan 8.280 nan 0.000 0.450 343 G N 1.975 110.876 108.800 0.169 0.000 2.687 343 G HA2 0.009 3.969 3.960 0.000 0.000 0.222 343 G HA3 0.009 3.969 3.960 0.000 0.000 0.222 343 G C 1.223 176.096 174.900 -0.045 0.000 1.445 343 G CA -0.100 45.021 45.100 0.035 0.000 0.836 343 G HN 0.547 nan 8.290 nan 0.000 0.598 344 R N 0.132 120.529 120.500 -0.171 0.000 2.103 344 R HA 0.059 4.399 4.340 0.000 0.000 0.242 344 R C 2.598 178.790 176.300 -0.179 0.000 1.142 344 R CA 1.084 56.943 56.100 -0.403 0.000 0.960 344 R CB -0.589 29.232 30.300 -0.798 0.000 0.858 344 R HN 0.294 nan 8.270 nan 0.000 0.439 345 L N -1.062 120.165 121.223 0.008 0.000 2.201 345 L HA -0.130 4.211 4.340 0.000 0.000 0.212 345 L C 1.947 178.754 176.870 -0.105 0.000 1.105 345 L CA 1.024 55.879 54.840 0.026 0.000 0.775 345 L CB -0.236 41.850 42.059 0.045 0.000 0.913 345 L HN 0.219 nan 8.230 nan 0.000 0.440 346 F N -0.135 119.716 119.950 -0.164 0.000 2.367 346 F HA -0.116 4.411 4.527 0.000 0.000 0.298 346 F C 2.321 177.945 175.800 -0.292 0.000 1.094 346 F CA 0.396 58.249 58.000 -0.245 0.000 1.409 346 F CB 0.186 39.073 39.000 -0.187 0.000 1.064 346 F HN -0.060 nan 8.300 nan 0.000 0.528 347 I N -0.162 120.370 120.570 -0.063 0.000 2.163 347 I HA -0.353 3.817 4.170 0.000 0.000 0.243 347 I C 2.449 178.262 176.117 -0.507 0.000 1.085 347 I CA 1.583 62.797 61.300 -0.144 0.000 1.347 347 I CB -0.479 37.424 38.000 -0.161 0.000 1.044 347 I HN 0.098 nan 8.210 nan 0.000 0.408 348 A N -0.653 121.804 122.820 -0.605 0.000 2.147 348 A HA 0.096 4.416 4.320 0.000 0.000 0.211 348 A C 0.720 177.965 177.584 -0.565 0.000 1.160 348 A CA 0.385 51.766 52.037 -1.093 0.000 0.781 348 A CB -0.003 18.756 19.000 -0.401 0.000 0.842 348 A HN 0.370 nan 8.150 nan 0.000 0.475 349 N N 0.195 118.673 118.700 -0.370 0.000 2.690 349 N HA 0.188 4.928 4.740 0.000 0.000 0.255 349 N C -2.579 172.734 175.510 -0.329 0.000 1.195 349 N CA -1.036 51.817 53.050 -0.329 0.000 0.790 349 N CB 1.854 40.136 38.487 -0.342 0.000 1.216 349 N HN 0.073 nan 8.380 nan 0.000 0.528 350 P HA -0.101 nan 4.420 nan 0.000 0.218 350 P C 0.235 177.413 177.300 -0.204 0.000 1.149 350 P CA 1.359 64.239 63.100 -0.367 0.000 0.817 350 P CB 0.175 31.413 31.700 -0.770 0.000 0.785 351 D N -0.191 120.007 120.400 -0.337 0.000 3.072 351 D HA 0.023 4.664 4.640 0.000 0.000 0.250 351 D C 1.386 177.497 176.300 -0.315 0.000 1.304 351 D CA -0.629 53.291 54.000 -0.135 0.000 0.861 351 D CB -0.553 40.294 40.800 0.079 0.000 1.062 351 D HN -0.038 nan 8.370 nan 0.000 0.481 352 L N 0.397 121.282 121.223 -0.563 0.000 2.043 352 L HA -0.215 4.125 4.340 0.000 0.000 0.212 352 L C 1.891 178.175 176.870 -0.976 0.000 1.075 352 L CA 1.571 55.802 54.840 -1.014 0.000 0.752 352 L CB -0.352 40.636 42.059 -1.786 0.000 0.891 352 L HN 0.082 nan 8.230 nan 0.000 0.432 353 V N -0.395 119.118 119.914 -0.668 0.000 2.261 353 V HA -0.277 3.843 4.120 0.000 0.000 0.246 353 V C 2.560 178.509 176.094 -0.241 0.000 1.047 353 V CA 1.952 63.991 62.300 -0.434 0.000 1.015 353 V CB -1.115 30.470 31.823 -0.397 0.000 0.642 353 V HN 0.691 nan 8.190 nan 0.000 0.446 354 S N -0.086 115.499 115.700 -0.192 0.000 2.428 354 S HA -0.148 4.322 4.470 0.000 0.000 0.230 354 S C 1.985 176.519 174.600 -0.110 0.000 1.014 354 S CA 0.957 59.075 58.200 -0.137 0.000 0.957 354 S CB -0.397 62.756 63.200 -0.078 0.000 0.784 354 S HN 0.517 nan 8.310 nan 0.000 0.499 355 R N 0.279 120.693 120.500 -0.142 0.000 2.073 355 R HA 0.015 4.355 4.340 0.000 0.000 0.234 355 R C 1.871 178.219 176.300 0.080 0.000 1.134 355 R CA 1.601 57.658 56.100 -0.072 0.000 0.952 355 R CB -0.419 29.798 30.300 -0.137 0.000 0.850 355 R HN 0.344 nan 8.270 nan 0.000 0.433 356 F N 1.378 121.264 119.950 -0.106 0.000 2.134 356 F HA -0.127 4.400 4.527 0.000 0.000 0.299 356 F C 2.058 177.888 175.800 0.051 0.000 1.097 356 F CA 1.073 59.082 58.000 0.016 0.000 1.264 356 F CB -0.685 38.372 39.000 0.095 0.000 1.001 356 F HN -0.048 nan 8.300 nan 0.000 0.479 357 K N -0.587 119.792 120.400 -0.036 0.000 2.074 357 K HA -0.211 4.109 4.320 0.000 0.000 0.209 357 K C 1.616 178.088 176.600 -0.214 0.000 1.048 357 K CA 1.388 57.358 56.287 -0.528 0.000 0.926 357 K CB -0.335 31.814 32.500 -0.586 0.000 0.713 357 K HN 0.102 nan 8.250 nan 0.000 0.444 358 I N 1.231 121.748 120.570 -0.089 0.000 3.928 358 I HA -0.037 4.133 4.170 0.000 0.000 0.335 358 I C -0.516 175.600 176.117 -0.002 0.000 1.325 358 I CA -0.307 60.964 61.300 -0.049 0.000 1.107 358 I CB -0.623 37.349 38.000 -0.048 0.000 1.014 358 I HN 0.172 nan 8.210 nan 0.000 0.400 359 D N 0.731 121.152 120.400 0.036 0.000 2.686 359 D HA -0.170 4.470 4.640 0.000 0.000 0.235 359 D C 0.633 176.955 176.300 0.037 0.000 1.160 359 D CA 0.905 54.933 54.000 0.047 0.000 0.645 359 D CB -0.997 39.817 40.800 0.024 0.000 1.039 359 D HN 0.473 nan 8.370 nan 0.000 0.423 360 G N 0.460 109.286 108.800 0.042 0.000 2.569 360 G HA2 0.336 4.296 3.960 0.000 0.000 0.249 360 G HA3 0.336 4.296 3.960 0.000 0.000 0.249 360 G C -0.105 174.813 174.900 0.031 0.000 1.216 360 G CA -0.373 44.740 45.100 0.023 0.000 0.845 360 G HN 0.431 nan 8.290 nan 0.000 0.568 361 E N -0.919 119.291 120.200 0.017 0.000 2.459 361 E HA 0.119 4.469 4.350 0.000 0.000 0.264 361 E C -0.246 176.359 176.600 0.009 0.000 1.055 361 E CA 0.200 56.609 56.400 0.015 0.000 0.957 361 E CB 0.307 30.013 29.700 0.010 0.000 0.952 361 E HN 0.239 nan 8.360 nan 0.000 0.448 362 L N 3.920 125.150 121.223 0.012 0.000 2.333 362 L HA 0.339 4.679 4.340 0.000 0.000 0.280 362 L C -0.138 176.729 176.870 -0.006 0.000 1.004 362 L CA -1.167 53.670 54.840 -0.005 0.000 0.820 362 L CB 1.558 43.636 42.059 0.031 0.000 1.247 362 L HN 0.514 nan 8.230 nan 0.000 0.416 363 N N 2.350 121.040 118.700 -0.017 0.000 2.395 363 N HA 0.068 4.809 4.740 0.000 0.000 0.246 363 N C -0.357 175.156 175.510 0.006 0.000 1.246 363 N CA 0.169 53.229 53.050 0.016 0.000 0.879 363 N CB 0.722 39.239 38.487 0.051 0.000 1.098 363 N HN 0.445 nan 8.380 nan 0.000 0.444 364 K N 1.568 121.975 120.400 0.011 0.000 2.234 364 K HA 0.154 4.474 4.320 0.000 0.000 0.282 364 K C -0.359 176.249 176.600 0.014 0.000 1.039 364 K CA -0.499 55.733 56.287 -0.091 0.000 0.928 364 K CB 0.458 32.885 32.500 -0.122 0.000 1.039 364 K HN 0.452 nan 8.250 nan 0.000 0.470 365 Y N 0.293 120.649 120.300 0.093 0.000 2.326 365 Y HA 0.229 4.779 4.550 0.000 0.000 0.333 365 Y C 0.087 176.104 175.900 0.196 0.000 1.240 365 Y CA -1.164 57.041 58.100 0.176 0.000 1.365 365 Y CB 0.367 38.968 38.460 0.235 0.000 1.289 365 Y HN 0.421 nan 8.280 nan 0.000 0.548 366 N N 1.233 120.184 118.700 0.419 0.000 2.558 366 N HA 0.245 4.985 4.740 0.000 0.000 0.242 366 N C 0.907 176.305 175.510 -0.188 0.000 0.979 366 N CA -0.021 53.105 53.050 0.126 0.000 0.931 366 N CB 1.103 39.670 38.487 0.133 0.000 1.122 366 N HN 0.887 nan 8.380 nan 0.000 0.508 367 R N 3.274 123.458 120.500 -0.526 0.000 2.154 367 R HA -0.159 4.181 4.340 0.000 0.000 0.248 367 R C 1.640 177.539 176.300 -0.669 0.000 1.155 367 R CA 2.001 57.359 56.100 -1.236 0.000 0.979 367 R CB -1.065 28.905 30.300 -0.550 0.000 0.869 367 R HN 0.693 nan 8.270 nan 0.000 0.452 368 K N 0.075 120.324 120.400 -0.251 0.000 2.211 368 K HA -0.069 4.251 4.320 0.000 0.000 0.203 368 K C 1.454 178.064 176.600 0.017 0.000 1.050 368 K CA 1.669 57.922 56.287 -0.058 0.000 0.945 368 K CB 0.195 32.687 32.500 -0.014 0.000 0.732 368 K HN 0.674 nan 8.250 nan 0.000 0.451 369 T N -1.684 112.884 114.554 0.023 0.000 3.176 369 T HA 0.139 4.489 4.350 0.000 0.000 0.263 369 T C 1.090 175.936 174.700 0.242 0.000 1.021 369 T CA -0.420 61.756 62.100 0.126 0.000 0.905 369 T CB -0.101 68.838 68.868 0.118 0.000 1.057 369 T HN -0.130 nan 8.240 nan 0.000 0.558 370 F N 1.615 121.532 119.950 -0.054 0.000 2.134 370 F HA 0.090 4.617 4.527 0.000 0.000 0.299 370 F C 1.085 176.658 175.800 -0.379 0.000 1.097 370 F CA 0.354 58.144 58.000 -0.349 0.000 1.264 370 F CB -0.559 37.961 39.000 -0.801 0.000 1.001 370 F HN 0.319 nan 8.300 nan 0.000 0.479 371 Y N -1.020 119.477 120.300 0.329 0.000 2.675 371 Y HA 0.180 4.730 4.550 0.000 0.000 0.248 371 Y C 1.040 177.041 175.900 0.169 0.000 1.161 371 Y CA -0.951 57.296 58.100 0.245 0.000 1.203 371 Y CB -0.831 37.844 38.460 0.358 0.000 1.262 371 Y HN -0.186 nan 8.280 nan 0.000 0.544 372 T N -2.483 112.208 114.554 0.227 0.000 2.788 372 T HA 0.190 4.540 4.350 0.000 0.000 0.280 372 T C 0.836 175.561 174.700 0.041 0.000 0.984 372 T CA -0.425 61.756 62.100 0.135 0.000 0.972 372 T CB 1.226 70.150 68.868 0.093 0.000 1.039 372 T HN -0.067 nan 8.240 nan 0.000 0.530 373 Q N -0.376 119.426 119.800 0.004 0.000 2.319 373 Q HA 0.246 4.586 4.340 0.000 0.000 0.209 373 Q C 0.198 176.119 176.000 -0.132 0.000 0.884 373 Q CA 0.049 55.800 55.803 -0.087 0.000 0.938 373 Q CB 0.011 28.680 28.738 -0.116 0.000 1.098 373 Q HN 0.690 nan 8.270 nan 0.000 0.517 374 D N 1.521 121.871 120.400 -0.082 0.000 2.450 374 D HA -0.033 4.607 4.640 0.000 0.000 0.247 374 D C -1.602 174.655 176.300 -0.073 0.000 1.162 374 D CA -1.232 52.733 54.000 -0.059 0.000 0.879 374 D CB 1.301 42.091 40.800 -0.016 0.000 1.163 374 D HN 0.055 nan 8.370 nan 0.000 0.472 375 P HA -0.047 nan 4.420 nan 0.000 0.242 375 P C 0.921 178.328 177.300 0.178 0.000 1.197 375 P CA 0.339 63.459 63.100 0.033 0.000 0.765 375 P CB 0.654 32.370 31.700 0.026 0.000 0.936 376 V N -1.653 118.332 119.914 0.118 0.000 3.029 376 V HA 0.066 4.186 4.120 0.000 0.000 0.230 376 V C 1.047 177.200 176.094 0.098 0.000 1.254 376 V CA 0.218 62.591 62.300 0.121 0.000 1.276 376 V CB 0.135 31.995 31.823 0.062 0.000 1.080 376 V HN -0.250 nan 8.190 nan 0.000 0.495 377 V N 2.419 122.363 119.914 0.050 0.000 2.521 377 V HA 0.470 4.590 4.120 0.000 0.000 0.286 377 V C 1.503 177.609 176.094 0.021 0.000 1.034 377 V CA 1.122 63.424 62.300 0.004 0.000 1.045 377 V CB -0.099 31.721 31.823 -0.004 0.000 0.974 377 V HN 0.787 nan 8.190 nan 0.000 0.480 378 G N 3.682 112.433 108.800 -0.081 0.000 2.187 378 G HA2 -0.351 3.609 3.960 0.000 0.000 0.261 378 G HA3 -0.351 3.609 3.960 0.000 0.000 0.261 378 G C 0.304 175.357 174.900 0.256 0.000 1.000 378 G CA 1.203 46.273 45.100 -0.051 0.000 0.718 378 G HN 0.868 nan 8.290 nan 0.000 0.519 379 Y N -0.187 120.145 120.300 0.054 0.000 3.011 379 Y HA 0.238 4.788 4.550 0.000 0.000 0.231 379 Y C 2.503 178.561 175.900 0.263 0.000 0.983 379 Y CA 1.996 60.170 58.100 0.123 0.000 1.429 379 Y CB 0.183 38.631 38.460 -0.020 0.000 1.491 379 Y HN 0.439 nan 8.280 nan 0.000 0.444 380 T N -2.323 112.320 114.554 0.148 0.000 3.040 380 T HA 0.147 4.497 4.350 0.000 0.000 0.266 380 T C 0.325 175.081 174.700 0.093 0.000 1.005 380 T CA 0.392 62.543 62.100 0.084 0.000 0.906 380 T CB -0.046 68.867 68.868 0.074 0.000 1.082 380 T HN 0.369 nan 8.240 nan 0.000 0.531 381 D N -0.028 120.394 120.400 0.037 0.000 2.368 381 D HA 0.054 4.694 4.640 0.000 0.000 0.218 381 D C -0.468 175.780 176.300 -0.086 0.000 1.112 381 D CA -0.660 53.329 54.000 -0.017 0.000 0.834 381 D CB -0.690 40.080 40.800 -0.049 0.000 0.953 381 D HN 0.372 nan 8.370 nan 0.000 0.505 382 Y N 2.173 122.481 120.300 0.012 0.000 2.402 382 Y HA 0.274 4.824 4.550 0.000 0.000 0.333 382 Y C -1.675 174.175 175.900 -0.083 0.000 1.076 382 Y CA -1.880 56.202 58.100 -0.029 0.000 1.299 382 Y CB 0.486 38.914 38.460 -0.052 0.000 1.197 382 Y HN -0.028 nan 8.280 nan 0.000 0.517 383 P HA 0.107 nan 4.420 nan 0.000 0.278 383 P C -0.793 176.502 177.300 -0.009 0.000 1.238 383 P CA -0.247 62.911 63.100 0.098 0.000 0.794 383 P CB 0.712 32.473 31.700 0.101 0.000 0.955 384 F N 0.740 120.707 119.950 0.028 0.000 2.450 384 F HA 0.133 4.660 4.527 0.000 0.000 0.339 384 F C 1.633 177.430 175.800 -0.004 0.000 1.146 384 F CA -0.097 57.903 58.000 -0.000 0.000 1.267 384 F CB 0.011 39.007 39.000 -0.007 0.000 1.178 384 F HN 0.126 nan 8.300 nan 0.000 0.585 385 L N 0.000 121.317 121.223 0.156 0.000 2.949 385 L HA 0.000 4.340 4.340 0.000 0.000 0.249 385 L CA 0.000 54.896 54.840 0.093 0.000 0.813 385 L CB 0.000 42.087 42.059 0.047 0.000 0.961 385 L HN 0.000 nan 8.230 nan 0.000 0.502