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 5pep_1_A DATA FIRST_RESID 1 DATA SEQUENCE IGDEPLENYL DTEYFGTIGI GTPAQDFTVI FDTGSSNLWV PSVYcSSLAc DATA SEQUENCE SDHNQFNPDD SSTFEATSQE LSITYGTGSM TGILGYDTVQ VGGISDTNQI DATA SEQUENCE FGLSETEPGS FLYYAPFDGI LGLAYPSISA SGATPVFDNL WDQGLVSQDL DATA SEQUENCE FSVYLSSNDD SGSVVLLGGI DSSYYTGSLN WVPVSVEGYW QITLDSITMD DATA SEQUENCE GETIAcSGGc QAIVDTGTSL LTGPTSAIAX NIQSDIGASE NSDGEMVISc DATA SEQUENCE SSIASLPDIV FTINGVQYPL SPSAYILQDD DScTSGFEGM DVPTSSGELW DATA SEQUENCE ILGDVFIRQY YTVFDRANNK VGLAPVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.194 176.117 0.129 0.000 1.063 1 I CA 0.000 61.386 61.300 0.144 0.000 1.566 1 I CB 0.000 38.074 38.000 0.124 0.000 1.214 2 G N 2.453 111.341 108.800 0.147 0.000 2.420 2 G HA2 0.536 4.496 3.960 0.000 0.000 0.284 2 G HA3 0.536 4.496 3.960 0.000 0.000 0.284 2 G C -1.170 173.786 174.900 0.094 0.000 1.177 2 G CA 0.107 45.279 45.100 0.120 0.000 0.841 2 G HN 0.513 nan 8.290 nan 0.000 0.527 3 D N -0.171 120.268 120.400 0.065 0.000 2.575 3 D HA 0.346 4.986 4.640 0.000 0.000 0.250 3 D C -0.964 175.337 176.300 0.001 0.000 1.279 3 D CA -0.513 53.513 54.000 0.043 0.000 0.925 3 D CB 1.855 42.690 40.800 0.059 0.000 1.261 3 D HN 0.327 nan 8.370 nan 0.000 0.567 4 E N 4.227 124.389 120.200 -0.062 0.000 2.183 4 E HA 0.410 4.761 4.350 0.000 0.000 0.250 4 E C -2.540 173.954 176.600 -0.176 0.000 0.901 4 E CA -2.238 54.076 56.400 -0.144 0.000 0.741 4 E CB 1.191 30.707 29.700 -0.306 0.000 1.182 4 E HN 0.106 nan 8.360 nan 0.000 0.425 5 P HA 0.104 nan 4.420 nan 0.000 0.269 5 P C -0.770 176.460 177.300 -0.117 0.000 1.209 5 P CA 0.077 63.135 63.100 -0.070 0.000 0.776 5 P CB 0.650 32.338 31.700 -0.020 0.000 0.876 6 L N 1.311 122.472 121.223 -0.103 0.000 2.370 6 L HA 0.434 4.774 4.340 0.000 0.000 0.266 6 L C 0.461 177.259 176.870 -0.119 0.000 1.002 6 L CA -0.783 53.988 54.840 -0.115 0.000 0.818 6 L CB 2.133 44.132 42.059 -0.100 0.000 1.325 6 L HN 0.250 nan 8.230 nan 0.000 0.418 7 E N 2.044 122.076 120.200 -0.280 0.000 2.130 7 E HA 0.106 4.457 4.350 0.000 0.000 0.284 7 E C -0.636 175.674 176.600 -0.483 0.000 1.018 7 E CA -0.482 55.664 56.400 -0.423 0.000 0.817 7 E CB 0.933 30.181 29.700 -0.753 0.000 1.078 7 E HN 0.312 nan 8.360 nan 0.000 0.396 8 N N 3.868 122.386 118.700 -0.304 0.000 2.405 8 N HA -0.059 4.682 4.740 0.000 0.000 0.260 8 N C -1.690 173.580 175.510 -0.399 0.000 1.152 8 N CA 0.201 52.948 53.050 -0.505 0.000 0.948 8 N CB 0.208 38.552 38.487 -0.239 0.000 1.111 8 N HN 0.511 nan 8.380 nan 0.000 0.485 9 Y N 5.928 125.870 120.300 -0.597 0.000 2.478 9 Y HA 0.292 4.842 4.550 0.000 0.000 0.329 9 Y C 0.607 176.380 175.900 -0.212 0.000 0.967 9 Y CA -0.814 57.125 58.100 -0.268 0.000 1.255 9 Y CB 0.238 38.685 38.460 -0.021 0.000 1.103 9 Y HN 0.538 nan 8.280 nan 0.000 0.497 10 L N 5.999 126.889 121.223 -0.555 0.000 3.678 10 L HA -0.386 3.954 4.340 0.000 0.000 0.425 10 L C 0.026 176.721 176.870 -0.291 0.000 1.240 10 L CA 0.794 55.355 54.840 -0.465 0.000 0.876 10 L CB -1.299 40.368 42.059 -0.654 0.000 1.766 10 L HN 0.791 nan 8.230 nan 0.000 0.917 11 D N -1.679 118.541 120.400 -0.299 0.000 2.931 11 D HA -0.232 4.409 4.640 0.000 0.000 0.228 11 D C 1.186 177.425 176.300 -0.101 0.000 1.180 11 D CA 1.729 55.614 54.000 -0.193 0.000 0.784 11 D CB -0.544 40.219 40.800 -0.061 0.000 1.093 11 D HN 0.629 nan 8.370 nan 0.000 0.421 12 T N -1.739 112.716 114.554 -0.165 0.000 2.964 12 T HA 0.151 4.501 4.350 0.000 0.000 0.250 12 T C -0.070 174.691 174.700 0.102 0.000 0.982 12 T CA 0.192 62.303 62.100 0.018 0.000 0.959 12 T CB 0.736 69.621 68.868 0.029 0.000 1.141 12 T HN 0.052 nan 8.240 nan 0.000 0.494 13 E N 0.412 120.632 120.200 0.034 0.000 2.274 13 E HA 0.384 4.734 4.350 0.000 0.000 0.269 13 E C -1.995 174.598 176.600 -0.011 0.000 0.891 13 E CA -0.537 55.978 56.400 0.192 0.000 0.784 13 E CB 1.417 31.396 29.700 0.466 0.000 1.225 13 E HN 0.238 nan 8.360 nan 0.000 0.412 14 Y N 4.101 124.446 120.300 0.075 0.000 2.402 14 Y HA 0.381 4.931 4.550 0.000 0.000 0.332 14 Y C -0.453 175.458 175.900 0.018 0.000 0.960 14 Y CA -0.902 57.165 58.100 -0.055 0.000 1.228 14 Y CB 0.332 38.738 38.460 -0.090 0.000 1.120 14 Y HN 0.344 nan 8.280 nan 0.000 0.491 15 F N -0.002 120.014 119.950 0.110 0.000 2.613 15 F HA 1.064 5.591 4.527 0.000 0.000 0.342 15 F C 0.205 176.060 175.800 0.092 0.000 1.066 15 F CA -1.649 56.409 58.000 0.096 0.000 1.002 15 F CB 1.267 40.310 39.000 0.072 0.000 1.319 15 F HN 0.464 nan 8.300 nan 0.000 0.495 16 G N -0.672 108.371 108.800 0.405 0.000 2.684 16 G HA2 0.534 4.494 3.960 0.000 0.000 0.290 16 G HA3 0.534 4.494 3.960 0.000 0.000 0.290 16 G C -1.882 173.203 174.900 0.308 0.000 1.425 16 G CA -0.916 44.326 45.100 0.236 0.000 0.822 16 G HN 0.725 nan 8.290 nan 0.000 0.482 17 T N 0.358 115.033 114.554 0.202 0.000 2.902 17 T HA 0.661 5.011 4.350 0.000 0.000 0.283 17 T C 0.123 174.931 174.700 0.180 0.000 1.009 17 T CA -0.021 62.190 62.100 0.185 0.000 1.051 17 T CB 1.031 69.974 68.868 0.125 0.000 0.999 17 T HN 0.786 nan 8.240 nan 0.000 0.474 18 I N -1.379 119.295 120.570 0.173 0.000 3.191 18 I HA 0.962 5.132 4.170 0.000 0.000 0.313 18 I C -0.386 175.817 176.117 0.143 0.000 1.193 18 I CA -1.228 60.159 61.300 0.145 0.000 0.968 18 I CB 2.319 40.390 38.000 0.117 0.000 1.262 18 I HN 0.708 nan 8.210 nan 0.000 0.456 19 G N 3.071 111.936 108.800 0.108 0.000 2.617 19 G HA2 0.774 4.735 3.960 0.000 0.000 0.306 19 G HA3 0.774 4.735 3.960 0.000 0.000 0.306 19 G C -1.390 173.558 174.900 0.079 0.000 1.360 19 G CA -0.716 44.456 45.100 0.120 0.000 0.983 19 G HN 0.622 nan 8.290 nan 0.000 0.496 20 I N 1.562 122.216 120.570 0.140 0.000 2.478 20 I HA 0.730 4.900 4.170 0.000 0.000 0.287 20 I C 0.530 176.793 176.117 0.245 0.000 1.042 20 I CA -0.188 61.099 61.300 -0.023 0.000 1.067 20 I CB 1.916 39.607 38.000 -0.514 0.000 1.233 20 I HN 1.093 nan 8.210 nan 0.000 0.431 21 G N 3.932 112.848 108.800 0.193 0.000 2.498 21 G HA2 -0.006 3.954 3.960 0.000 0.000 0.651 21 G HA3 -0.006 3.954 3.960 0.000 0.000 0.651 21 G C -0.824 174.197 174.900 0.203 0.000 1.284 21 G CA -0.889 44.407 45.100 0.327 0.000 0.950 21 G HN 0.567 nan 8.290 nan 0.000 0.511 22 T N 2.743 117.407 114.554 0.184 0.000 3.050 22 T HA 0.638 4.988 4.350 0.000 0.000 0.310 22 T C -2.616 172.139 174.700 0.092 0.000 0.978 22 T CA -0.556 61.617 62.100 0.121 0.000 1.013 22 T CB 2.390 71.325 68.868 0.113 0.000 1.000 22 T HN 0.605 nan 8.240 nan 0.000 0.447 23 P HA 0.313 nan 4.420 nan 0.000 0.270 23 P C -0.444 176.907 177.300 0.085 0.000 1.227 23 P CA -0.514 62.623 63.100 0.061 0.000 0.788 23 P CB 0.362 32.083 31.700 0.035 0.000 0.926 24 A N 2.071 124.939 122.820 0.081 0.000 2.450 24 A HA 0.133 4.453 4.320 0.000 0.000 0.255 24 A C 0.116 177.751 177.584 0.084 0.000 1.096 24 A CA -0.011 52.087 52.037 0.103 0.000 0.778 24 A CB -0.528 18.517 19.000 0.076 0.000 1.031 24 A HN 0.515 nan 8.150 nan 0.000 0.494 25 Q N 1.801 121.694 119.800 0.154 0.000 2.290 25 Q HA 0.322 4.663 4.340 0.000 0.000 0.259 25 Q C -1.188 174.775 176.000 -0.063 0.000 0.941 25 Q CA -0.720 55.114 55.803 0.052 0.000 0.912 25 Q CB 1.522 30.390 28.738 0.216 0.000 1.244 25 Q HN 0.686 nan 8.270 nan 0.000 0.441 26 D N 1.834 122.062 120.400 -0.287 0.000 2.264 26 D HA 0.441 5.081 4.640 0.000 0.000 0.249 26 D C -0.920 174.968 176.300 -0.687 0.000 1.070 26 D CA 0.283 54.130 54.000 -0.255 0.000 0.912 26 D CB 0.691 41.407 40.800 -0.139 0.000 1.193 26 D HN 0.247 nan 8.370 nan 0.000 0.427 27 F N -0.467 119.497 119.950 0.024 0.000 2.615 27 F HA 0.217 4.744 4.527 0.000 0.000 0.312 27 F C 0.145 175.957 175.800 0.020 0.000 1.119 27 F CA -1.057 56.950 58.000 0.012 0.000 0.979 27 F CB 1.703 40.697 39.000 -0.010 0.000 1.266 27 F HN 0.028 nan 8.300 nan 0.000 0.444 28 T N 0.763 115.421 114.554 0.174 0.000 2.771 28 T HA 0.704 5.054 4.350 0.000 0.000 0.291 28 T C -0.446 174.318 174.700 0.106 0.000 0.954 28 T CA -0.598 61.586 62.100 0.139 0.000 1.045 28 T CB 0.923 69.789 68.868 -0.003 0.000 0.917 28 T HN 0.680 nan 8.240 nan 0.000 0.484 29 V N 0.961 120.961 119.914 0.144 0.000 3.001 29 V HA 0.692 4.812 4.120 0.000 0.000 0.314 29 V C -0.318 175.811 176.094 0.059 0.000 1.099 29 V CA -1.552 60.742 62.300 -0.011 0.000 0.989 29 V CB 1.640 33.367 31.823 -0.159 0.000 1.040 29 V HN 0.951 nan 8.190 nan 0.000 0.434 30 I N 2.298 122.755 120.570 -0.188 0.000 2.371 30 I HA 0.332 4.502 4.170 0.000 0.000 0.290 30 I C -0.799 175.239 176.117 -0.131 0.000 1.028 30 I CA -0.121 61.081 61.300 -0.163 0.000 1.345 30 I CB 1.054 38.742 38.000 -0.521 0.000 1.407 30 I HN 0.564 nan 8.210 nan 0.000 0.501 31 F N 4.916 124.784 119.950 -0.138 0.000 2.406 31 F HA 0.144 4.671 4.527 0.000 0.000 0.358 31 F C 0.479 176.178 175.800 -0.167 0.000 1.161 31 F CA -0.457 57.445 58.000 -0.163 0.000 1.185 31 F CB -0.063 38.842 39.000 -0.159 0.000 1.421 31 F HN 0.339 nan 8.300 nan 0.000 0.576 32 D N 1.887 122.212 120.400 -0.125 0.000 2.365 32 D HA 0.078 4.718 4.640 0.000 0.000 0.237 32 D C 1.138 177.412 176.300 -0.043 0.000 1.190 32 D CA 0.015 53.965 54.000 -0.083 0.000 0.867 32 D CB 0.929 41.664 40.800 -0.109 0.000 1.050 32 D HN 0.510 nan 8.370 nan 0.000 0.491 33 T N -0.133 114.409 114.554 -0.019 0.000 3.129 33 T HA 0.166 4.517 4.350 0.000 0.000 0.251 33 T C 1.463 176.340 174.700 0.296 0.000 1.117 33 T CA -0.034 62.090 62.100 0.040 0.000 1.034 33 T CB 0.334 69.035 68.868 -0.278 0.000 0.968 33 T HN 0.284 nan 8.240 nan 0.000 0.526 34 G N 0.308 109.250 108.800 0.236 0.000 3.126 34 G HA2 0.395 4.356 3.960 0.000 0.000 0.224 34 G HA3 0.395 4.356 3.960 0.000 0.000 0.224 34 G C 0.217 175.328 174.900 0.352 0.000 1.142 34 G CA 0.006 45.318 45.100 0.354 0.000 0.759 34 G HN 0.601 nan 8.290 nan 0.000 0.550 35 S N -1.369 114.468 115.700 0.228 0.000 2.667 35 S HA 0.640 5.110 4.470 0.000 0.000 0.292 35 S C 0.334 175.002 174.600 0.114 0.000 1.126 35 S CA -0.108 58.212 58.200 0.199 0.000 0.881 35 S CB 1.926 65.271 63.200 0.241 0.000 1.132 35 S HN -0.072 nan 8.310 nan 0.000 0.492 36 S N 1.075 116.828 115.700 0.089 0.000 2.787 36 S HA 0.326 4.796 4.470 0.000 0.000 0.255 36 S C -0.181 174.445 174.600 0.042 0.000 1.051 36 S CA -0.415 57.814 58.200 0.048 0.000 1.124 36 S CB -0.085 63.137 63.200 0.035 0.000 1.104 36 S HN 0.727 nan 8.310 nan 0.000 0.623 37 N N 1.321 120.072 118.700 0.084 0.000 2.489 37 N HA 0.632 5.372 4.740 0.000 0.000 0.284 37 N C -1.153 174.398 175.510 0.070 0.000 1.158 37 N CA -0.574 52.540 53.050 0.108 0.000 0.965 37 N CB 1.225 39.836 38.487 0.206 0.000 1.195 37 N HN 0.082 nan 8.380 nan 0.000 0.506 38 L N 2.633 123.897 121.223 0.069 0.000 2.343 38 L HA 0.615 4.955 4.340 0.000 0.000 0.278 38 L C -1.663 175.299 176.870 0.152 0.000 0.996 38 L CA -0.430 54.404 54.840 -0.011 0.000 0.831 38 L CB 0.409 42.436 42.059 -0.053 0.000 1.232 38 L HN 0.610 nan 8.230 nan 0.000 0.413 39 W N 5.624 126.926 121.300 0.003 0.000 3.127 39 W HA 0.763 5.423 4.660 0.000 0.000 0.330 39 W C -1.823 174.672 176.519 -0.040 0.000 1.187 39 W CA -1.044 56.317 57.345 0.027 0.000 1.198 39 W CB 0.933 30.416 29.460 0.039 0.000 1.408 39 W HN 0.548 nan 8.180 nan 0.000 0.529 40 V N -0.546 119.507 119.914 0.232 0.000 2.914 40 V HA 0.696 4.816 4.120 0.000 0.000 0.314 40 V C -2.586 173.637 176.094 0.214 0.000 1.084 40 V CA -3.100 59.172 62.300 -0.046 0.000 0.963 40 V CB 1.711 33.109 31.823 -0.707 0.000 1.025 40 V HN 0.358 nan 8.190 nan 0.000 0.432 41 P HA 0.266 nan 4.420 nan 0.000 0.268 41 P C -0.316 177.116 177.300 0.219 0.000 1.208 41 P CA 0.395 63.656 63.100 0.268 0.000 0.777 41 P CB 0.766 32.623 31.700 0.262 0.000 0.875 42 S N 0.100 115.906 115.700 0.177 0.000 2.667 42 S HA 0.312 4.782 4.470 0.000 0.000 0.292 42 S C 0.618 175.223 174.600 0.008 0.000 1.126 42 S CA -0.726 57.543 58.200 0.115 0.000 0.881 42 S CB 1.011 64.271 63.200 0.100 0.000 1.132 42 S HN 0.052 nan 8.310 nan 0.000 0.492 43 V N 1.420 121.234 119.914 -0.167 0.000 3.510 43 V HA 0.037 4.157 4.120 0.000 0.000 0.270 43 V C 0.115 176.124 176.094 -0.143 0.000 1.201 43 V CA 0.921 63.111 62.300 -0.183 0.000 1.166 43 V CB -1.527 30.125 31.823 -0.284 0.000 0.825 43 V HN 0.827 nan 8.190 nan 0.000 0.484 44 Y N -1.561 118.764 120.300 0.042 0.000 2.625 44 Y HA 0.402 4.952 4.550 0.000 0.000 0.285 44 Y C 0.681 176.598 175.900 0.028 0.000 1.168 44 Y CA -1.164 56.953 58.100 0.028 0.000 1.250 44 Y CB 0.004 38.479 38.460 0.025 0.000 1.130 44 Y HN 0.219 nan 8.280 nan 0.000 0.526 45 c N 0.051 118.736 118.600 0.142 0.000 2.293 45 c HA 0.541 5.111 4.570 0.000 0.000 0.323 45 c C 1.268 175.406 174.090 0.080 0.000 1.240 45 c CA -0.090 56.298 56.329 0.099 0.000 1.497 45 c CB -0.012 42.553 42.510 0.092 0.000 2.171 45 c HN 0.459 nan 8.230 nan 0.000 0.465 46 S N 2.365 118.105 115.700 0.067 0.000 2.556 46 S HA 0.114 4.584 4.470 0.000 0.000 0.216 46 S C 0.909 175.541 174.600 0.055 0.000 0.970 46 S CA -0.025 58.209 58.200 0.056 0.000 0.912 46 S CB 0.058 63.285 63.200 0.045 0.000 0.790 46 S HN 0.884 nan 8.310 nan 0.000 0.504 47 S N 1.686 117.421 115.700 0.059 0.000 2.566 47 S HA 0.132 4.603 4.470 0.000 0.000 0.280 47 S C 1.304 175.960 174.600 0.094 0.000 1.343 47 S CA -0.158 58.080 58.200 0.063 0.000 1.036 47 S CB 0.390 63.627 63.200 0.062 0.000 0.866 47 S HN 0.328 nan 8.310 nan 0.000 0.526 48 L N 1.268 122.549 121.223 0.096 0.000 2.353 48 L HA -0.124 4.216 4.340 0.000 0.000 0.220 48 L C 2.381 179.460 176.870 0.349 0.000 1.133 48 L CA 1.095 56.037 54.840 0.170 0.000 0.798 48 L CB -0.597 41.468 42.059 0.010 0.000 0.922 48 L HN 0.837 nan 8.230 nan 0.000 0.445 49 A N -1.293 121.690 122.820 0.271 0.000 2.021 49 A HA -0.097 4.223 4.320 0.000 0.000 0.216 49 A C 2.222 179.953 177.584 0.244 0.000 1.163 49 A CA 1.030 53.219 52.037 0.254 0.000 0.676 49 A CB -0.635 18.462 19.000 0.162 0.000 0.818 49 A HN 0.523 nan 8.150 nan 0.000 0.453 50 c N -1.010 117.698 118.600 0.181 0.000 2.512 50 c HA 0.083 4.653 4.570 0.000 0.000 0.276 50 c C 2.965 177.138 174.090 0.138 0.000 1.368 50 c CA 0.764 57.196 56.329 0.171 0.000 1.755 50 c CB -0.881 41.709 42.510 0.133 0.000 2.008 50 c HN 0.543 nan 8.230 nan 0.000 0.511 51 S N 1.062 116.826 115.700 0.107 0.000 2.423 51 S HA -0.154 4.316 4.470 0.000 0.000 0.231 51 S C 1.481 176.072 174.600 -0.014 0.000 1.014 51 S CA 1.333 59.566 58.200 0.054 0.000 0.965 51 S CB -0.321 62.919 63.200 0.065 0.000 0.785 51 S HN 0.581 nan 8.310 nan 0.000 0.495 52 D N 0.156 120.526 120.400 -0.050 0.000 2.277 52 D HA 0.035 4.676 4.640 0.000 0.000 0.208 52 D C 0.673 176.636 176.300 -0.561 0.000 0.962 52 D CA 0.798 54.595 54.000 -0.339 0.000 0.865 52 D CB 0.242 40.752 40.800 -0.483 0.000 0.939 52 D HN 0.446 nan 8.370 nan 0.000 0.510 53 H N -0.829 118.175 119.070 -0.109 0.000 2.869 53 H HA 0.274 4.830 4.556 0.000 0.000 0.342 53 H C 0.013 175.341 175.328 -0.001 0.000 1.250 53 H CA -0.931 55.072 56.048 -0.075 0.000 1.217 53 H CB 0.766 30.498 29.762 -0.049 0.000 1.917 53 H HN -0.139 nan 8.280 nan 0.000 0.586 54 N N 1.475 120.279 118.700 0.174 0.000 2.492 54 N HA 0.021 4.761 4.740 0.000 0.000 0.260 54 N C -0.558 175.157 175.510 0.343 0.000 1.215 54 N CA 0.390 53.524 53.050 0.140 0.000 0.923 54 N CB 0.801 39.269 38.487 -0.032 0.000 1.092 54 N HN 0.403 nan 8.380 nan 0.000 0.448 55 Q N 1.254 121.217 119.800 0.272 0.000 2.325 55 Q HA 0.277 4.617 4.340 0.000 0.000 0.270 55 Q C -0.801 175.414 176.000 0.358 0.000 1.020 55 Q CA -0.590 55.388 55.803 0.292 0.000 0.785 55 Q CB 1.761 30.566 28.738 0.113 0.000 1.259 55 Q HN 0.500 nan 8.270 nan 0.000 0.452 56 F N 3.045 123.184 119.950 0.316 0.000 2.543 56 F HA 0.106 4.633 4.527 0.000 0.000 0.375 56 F C 0.110 175.900 175.800 -0.017 0.000 1.075 56 F CA 0.044 58.209 58.000 0.276 0.000 1.225 56 F CB 0.498 39.556 39.000 0.096 0.000 1.099 56 F HN 0.454 nan 8.300 nan 0.000 0.561 57 N N 8.561 126.771 118.700 -0.818 0.000 2.609 57 N HA 0.330 5.070 4.740 0.000 0.000 0.234 57 N C -2.088 172.781 175.510 -1.068 0.000 1.001 57 N CA -2.609 49.995 53.050 -0.744 0.000 0.926 57 N CB 1.175 39.410 38.487 -0.420 0.000 1.130 57 N HN 0.241 nan 8.380 nan 0.000 0.510 58 P HA -0.042 nan 4.420 nan 0.000 0.222 58 P C 0.315 177.346 177.300 -0.448 0.000 1.147 58 P CA 0.893 63.376 63.100 -1.028 0.000 0.790 58 P CB 0.456 31.306 31.700 -1.416 0.000 0.780 59 D N -0.201 120.013 120.400 -0.311 0.000 2.351 59 D HA -0.117 4.524 4.640 0.000 0.000 0.216 59 D C 0.551 176.789 176.300 -0.102 0.000 0.968 59 D CA 1.074 55.002 54.000 -0.120 0.000 0.899 59 D CB -0.209 40.537 40.800 -0.091 0.000 0.907 59 D HN 0.216 nan 8.370 nan 0.000 0.514 60 D N -0.760 119.533 120.400 -0.179 0.000 2.433 60 D HA 0.028 4.668 4.640 0.000 0.000 0.211 60 D C 0.010 176.276 176.300 -0.056 0.000 1.114 60 D CA 0.117 54.049 54.000 -0.113 0.000 0.837 60 D CB 0.541 41.253 40.800 -0.146 0.000 0.984 60 D HN -0.138 nan 8.370 nan 0.000 0.505 61 S N -0.119 115.564 115.700 -0.029 0.000 2.433 61 S HA 0.268 4.738 4.470 0.000 0.000 0.310 61 S C 1.285 175.992 174.600 0.179 0.000 1.097 61 S CA -0.534 57.740 58.200 0.123 0.000 1.103 61 S CB 0.972 64.343 63.200 0.284 0.000 0.992 61 S HN 0.065 nan 8.310 nan 0.000 0.469 62 S N 2.794 118.584 115.700 0.150 0.000 2.489 62 S HA -0.054 4.416 4.470 0.000 0.000 0.228 62 S C 1.303 176.005 174.600 0.169 0.000 0.995 62 S CA 0.851 59.134 58.200 0.138 0.000 0.934 62 S CB -0.547 62.710 63.200 0.095 0.000 0.771 62 S HN 0.842 nan 8.310 nan 0.000 0.522 63 T N -0.969 113.711 114.554 0.209 0.000 3.145 63 T HA 0.372 4.722 4.350 0.000 0.000 0.255 63 T C -0.088 174.780 174.700 0.280 0.000 1.039 63 T CA -0.679 61.541 62.100 0.200 0.000 0.928 63 T CB -0.671 68.299 68.868 0.170 0.000 1.029 63 T HN 0.327 nan 8.240 nan 0.000 0.554 64 F N 1.980 122.053 119.950 0.205 0.000 2.389 64 F HA 0.570 5.097 4.527 0.000 0.000 0.337 64 F C 0.267 176.194 175.800 0.211 0.000 1.112 64 F CA -0.448 57.716 58.000 0.274 0.000 1.192 64 F CB 0.812 40.009 39.000 0.329 0.000 1.185 64 F HN 0.082 nan 8.300 nan 0.000 0.552 65 E N 3.360 123.133 120.200 -0.711 0.000 2.343 65 E HA 0.509 4.859 4.350 0.000 0.000 0.286 65 E C -1.448 174.781 176.600 -0.619 0.000 0.915 65 E CA -0.742 55.386 56.400 -0.453 0.000 0.784 65 E CB 1.544 31.134 29.700 -0.184 0.000 1.251 65 E HN 0.824 nan 8.360 nan 0.000 0.407 66 A N 2.183 124.794 122.820 -0.347 0.000 2.296 66 A HA 0.757 5.077 4.320 0.000 0.000 0.264 66 A C 0.130 177.695 177.584 -0.033 0.000 1.097 66 A CA 0.340 52.307 52.037 -0.118 0.000 0.811 66 A CB 0.843 19.890 19.000 0.080 0.000 1.072 66 A HN 0.599 nan 8.150 nan 0.000 0.495 67 T N -3.232 111.330 114.554 0.013 0.000 2.841 67 T HA 0.496 4.846 4.350 0.000 0.000 0.296 67 T C 0.453 175.160 174.700 0.013 0.000 1.166 67 T CA 0.244 62.359 62.100 0.026 0.000 1.007 67 T CB 1.295 70.199 68.868 0.060 0.000 1.253 67 T HN 0.422 nan 8.240 nan 0.000 0.511 68 S N -0.413 115.290 115.700 0.005 0.000 2.524 68 S HA 0.184 4.654 4.470 0.000 0.000 0.216 68 S C 0.629 175.222 174.600 -0.012 0.000 0.987 68 S CA -0.061 58.135 58.200 -0.006 0.000 0.909 68 S CB -0.316 62.879 63.200 -0.007 0.000 0.781 68 S HN 0.667 nan 8.310 nan 0.000 0.521 69 Q N 1.798 121.592 119.800 -0.010 0.000 2.289 69 Q HA 0.153 4.494 4.340 0.000 0.000 0.273 69 Q C -0.324 175.656 176.000 -0.034 0.000 1.029 69 Q CA 0.510 56.301 55.803 -0.020 0.000 0.896 69 Q CB 0.640 29.368 28.738 -0.017 0.000 1.182 69 Q HN 0.316 nan 8.270 nan 0.000 0.385 70 E N 1.543 121.720 120.200 -0.038 0.000 2.227 70 E HA 0.560 4.910 4.350 0.000 0.000 0.268 70 E C -1.357 175.207 176.600 -0.060 0.000 0.990 70 E CA -0.697 55.673 56.400 -0.049 0.000 0.856 70 E CB 1.095 30.767 29.700 -0.047 0.000 1.159 70 E HN 0.416 nan 8.360 nan 0.000 0.401 71 L N 0.162 121.339 121.223 -0.076 0.000 2.409 71 L HA 0.770 5.111 4.340 0.000 0.000 0.262 71 L C -1.277 175.523 176.870 -0.117 0.000 0.992 71 L CA -0.269 54.519 54.840 -0.087 0.000 0.817 71 L CB 2.359 44.367 42.059 -0.085 0.000 1.350 71 L HN 0.369 nan 8.230 nan 0.000 0.411 72 S N 3.426 119.054 115.700 -0.119 0.000 2.548 72 S HA 0.878 5.348 4.470 0.000 0.000 0.276 72 S C -1.241 173.258 174.600 -0.169 0.000 1.129 72 S CA -0.445 57.667 58.200 -0.147 0.000 0.931 72 S CB 0.921 64.052 63.200 -0.114 0.000 1.068 72 S HN 0.665 nan 8.310 nan 0.000 0.480 73 I N 2.767 123.197 120.570 -0.233 0.000 2.656 73 I HA 0.388 4.558 4.170 0.000 0.000 0.292 73 I C -0.680 175.193 176.117 -0.407 0.000 1.144 73 I CA -0.513 60.591 61.300 -0.326 0.000 1.038 73 I CB 2.796 40.577 38.000 -0.366 0.000 1.244 73 I HN 0.462 nan 8.210 nan 0.000 0.420 74 T N 4.175 118.484 114.554 -0.409 0.000 2.792 74 T HA 0.589 4.940 4.350 0.000 0.000 0.280 74 T C -0.938 173.543 174.700 -0.364 0.000 0.990 74 T CA -0.508 61.412 62.100 -0.300 0.000 0.960 74 T CB 0.627 69.417 68.868 -0.130 0.000 0.939 74 T HN 0.220 nan 8.240 nan 0.000 0.439 75 Y N 0.007 120.347 120.300 0.067 0.000 2.487 75 Y HA 0.520 5.070 4.550 0.000 0.000 0.337 75 Y C 1.645 177.550 175.900 0.008 0.000 1.076 75 Y CA -1.224 56.915 58.100 0.065 0.000 1.115 75 Y CB 1.248 39.769 38.460 0.100 0.000 1.235 75 Y HN 0.771 nan 8.280 nan 0.000 0.468 76 G N -0.411 108.489 108.800 0.168 0.000 2.535 76 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 76 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 76 G C 0.853 175.731 174.900 -0.037 0.000 1.122 76 G CA 1.515 46.642 45.100 0.045 0.000 0.769 76 G HN 0.741 nan 8.290 nan 0.000 0.549 77 T N -2.499 112.003 114.554 -0.086 0.000 3.174 77 T HA 0.404 4.754 4.350 0.000 0.000 0.252 77 T C 1.211 175.778 174.700 -0.221 0.000 0.984 77 T CA 0.411 62.274 62.100 -0.395 0.000 1.113 77 T CB 0.566 68.825 68.868 -1.015 0.000 1.088 77 T HN 0.292 nan 8.240 nan 0.000 0.442 78 G N 1.415 110.245 108.800 0.050 0.000 2.537 78 G HA2 0.597 4.557 3.960 0.000 0.000 0.323 78 G HA3 0.597 4.557 3.960 0.000 0.000 0.323 78 G C -0.876 174.250 174.900 0.377 0.000 1.207 78 G CA -0.595 44.683 45.100 0.297 0.000 0.976 78 G HN 0.572 nan 8.290 nan 0.000 0.487 79 S N -0.259 115.605 115.700 0.275 0.000 2.599 79 S HA 0.836 5.306 4.470 0.000 0.000 0.294 79 S C -0.497 174.124 174.600 0.035 0.000 1.094 79 S CA -0.808 57.459 58.200 0.113 0.000 0.931 79 S CB 2.206 65.432 63.200 0.043 0.000 1.093 79 S HN 0.884 nan 8.310 nan 0.000 0.488 80 M N 1.186 120.711 119.600 -0.125 0.000 2.603 80 M HA 0.545 5.026 4.480 0.000 0.000 0.275 80 M C -2.151 173.971 176.300 -0.296 0.000 1.226 80 M CA -0.014 55.088 55.300 -0.329 0.000 0.870 80 M CB 1.841 33.977 32.600 -0.774 0.000 1.716 80 M HN 0.852 nan 8.290 nan 0.000 0.482 81 T N 1.667 116.042 114.554 -0.298 0.000 3.105 81 T HA 0.806 5.157 4.350 0.000 0.000 0.321 81 T C -0.663 173.928 174.700 -0.181 0.000 1.135 81 T CA 0.063 62.043 62.100 -0.201 0.000 1.053 81 T CB 1.859 70.652 68.868 -0.124 0.000 1.133 81 T HN 1.045 nan 8.240 nan 0.000 0.463 82 G N 1.927 110.640 108.800 -0.146 0.000 2.490 82 G HA2 0.647 4.607 3.960 0.000 0.000 0.308 82 G HA3 0.647 4.607 3.960 0.000 0.000 0.308 82 G C -2.104 172.757 174.900 -0.065 0.000 1.286 82 G CA -0.540 44.506 45.100 -0.089 0.000 0.825 82 G HN 0.703 nan 8.290 nan 0.000 0.479 83 I N -0.389 120.164 120.570 -0.030 0.000 2.750 83 I HA 0.686 4.856 4.170 0.000 0.000 0.308 83 I C -0.437 175.634 176.117 -0.077 0.000 1.016 83 I CA -1.051 60.232 61.300 -0.028 0.000 1.098 83 I CB 1.855 39.868 38.000 0.023 0.000 1.279 83 I HN 0.417 nan 8.210 nan 0.000 0.454 84 L N 4.706 125.872 121.223 -0.095 0.000 2.334 84 L HA 0.855 5.195 4.340 0.000 0.000 0.275 84 L C 0.066 176.822 176.870 -0.190 0.000 1.036 84 L CA -0.366 54.357 54.840 -0.194 0.000 0.807 84 L CB 1.565 43.527 42.059 -0.161 0.000 1.231 84 L HN 0.722 nan 8.230 nan 0.000 0.438 85 G N 0.708 109.277 108.800 -0.385 0.000 2.698 85 G HA2 0.519 4.479 3.960 0.000 0.000 0.293 85 G HA3 0.519 4.479 3.960 0.000 0.000 0.293 85 G C -2.115 172.575 174.900 -0.349 0.000 1.437 85 G CA -0.391 44.510 45.100 -0.332 0.000 0.852 85 G HN 0.282 nan 8.290 nan 0.000 0.499 86 Y N 0.295 120.442 120.300 -0.255 0.000 2.420 86 Y HA 0.693 5.243 4.550 0.000 0.000 0.334 86 Y C 0.304 176.277 175.900 0.122 0.000 1.094 86 Y CA -0.189 57.913 58.100 0.004 0.000 1.126 86 Y CB 2.487 40.914 38.460 -0.054 0.000 1.217 86 Y HN 0.524 nan 8.280 nan 0.000 0.462 87 D N -0.817 119.816 120.400 0.388 0.000 2.738 87 D HA 0.156 4.796 4.640 0.000 0.000 0.308 87 D C -1.506 174.886 176.300 0.153 0.000 1.311 87 D CA -0.514 53.669 54.000 0.306 0.000 0.799 87 D CB 2.138 43.181 40.800 0.406 0.000 1.332 87 D HN 0.399 nan 8.370 nan 0.000 0.441 88 T N 0.646 115.270 114.554 0.116 0.000 2.743 88 T HA 0.468 4.818 4.350 0.000 0.000 0.293 88 T C -0.003 174.695 174.700 -0.002 0.000 0.945 88 T CA -0.381 61.758 62.100 0.066 0.000 1.030 88 T CB 1.018 69.935 68.868 0.082 0.000 0.912 88 T HN 0.097 nan 8.240 nan 0.000 0.483 89 V N 4.546 124.444 119.914 -0.027 0.000 2.435 89 V HA 0.307 4.427 4.120 0.000 0.000 0.290 89 V C 0.074 176.171 176.094 0.005 0.000 1.030 89 V CA -0.727 61.535 62.300 -0.064 0.000 0.881 89 V CB 1.666 33.421 31.823 -0.113 0.000 0.983 89 V HN 0.803 nan 8.190 nan 0.000 0.445 90 Q N 3.632 123.446 119.800 0.022 0.000 2.368 90 Q HA 0.597 4.937 4.340 0.000 0.000 0.256 90 Q C -1.297 174.745 176.000 0.071 0.000 0.980 90 Q CA -0.343 55.491 55.803 0.051 0.000 0.887 90 Q CB 1.964 30.735 28.738 0.055 0.000 1.221 90 Q HN 0.642 nan 8.270 nan 0.000 0.458 91 V N -0.007 119.959 119.914 0.087 0.000 2.638 91 V HA 0.516 4.636 4.120 0.000 0.000 0.306 91 V C 0.854 177.010 176.094 0.104 0.000 1.052 91 V CA -0.620 61.754 62.300 0.123 0.000 0.885 91 V CB 1.589 33.509 31.823 0.162 0.000 0.999 91 V HN 0.965 nan 8.190 nan 0.000 0.424 92 G N 2.377 111.224 108.800 0.079 0.000 2.361 92 G HA2 0.069 4.030 3.960 0.000 0.000 0.294 92 G HA3 0.069 4.030 3.960 0.000 0.000 0.294 92 G C 1.257 176.194 174.900 0.061 0.000 1.004 92 G CA 1.114 46.242 45.100 0.047 0.000 0.870 92 G HN 2.603 nan 8.290 nan 0.000 0.510 93 G N -1.880 106.957 108.800 0.062 0.000 2.176 93 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 93 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 93 G C 0.281 175.221 174.900 0.066 0.000 0.979 93 G CA 0.381 45.517 45.100 0.059 0.000 0.641 93 G HN 1.304 nan 8.290 nan 0.000 0.530 94 I N 1.327 121.944 120.570 0.077 0.000 2.404 94 I HA 0.392 4.562 4.170 0.000 0.000 0.293 94 I C 0.267 176.427 176.117 0.073 0.000 0.992 94 I CA -0.739 60.609 61.300 0.081 0.000 1.149 94 I CB 2.040 40.102 38.000 0.104 0.000 1.315 94 I HN -0.007 nan 8.210 nan 0.000 0.446 95 S N 3.867 119.605 115.700 0.063 0.000 2.494 95 S HA 0.033 4.503 4.470 0.000 0.000 0.312 95 S C -0.028 174.606 174.600 0.056 0.000 1.121 95 S CA -0.245 57.989 58.200 0.056 0.000 1.068 95 S CB -0.380 62.850 63.200 0.051 0.000 1.141 95 S HN 0.460 nan 8.310 nan 0.000 0.527 96 D N 3.882 124.315 120.400 0.056 0.000 2.508 96 D HA 0.080 4.721 4.640 0.000 0.000 0.224 96 D C 0.459 176.792 176.300 0.054 0.000 1.171 96 D CA -0.226 53.807 54.000 0.055 0.000 1.006 96 D CB -0.028 40.804 40.800 0.052 0.000 1.073 96 D HN 0.454 nan 8.370 nan 0.000 0.513 97 T N 0.918 115.507 114.554 0.059 0.000 2.932 97 T HA 0.060 4.410 4.350 0.000 0.000 0.312 97 T C 0.790 175.547 174.700 0.095 0.000 1.071 97 T CA -0.750 61.392 62.100 0.070 0.000 1.128 97 T CB 0.414 69.316 68.868 0.056 0.000 0.984 97 T HN 0.417 nan 8.240 nan 0.000 0.549 98 N N 0.210 118.990 118.700 0.133 0.000 2.714 98 N HA -0.179 4.561 4.740 0.000 0.000 0.252 98 N C -0.348 175.326 175.510 0.273 0.000 1.014 98 N CA 0.780 53.967 53.050 0.229 0.000 0.735 98 N CB -0.741 37.844 38.487 0.163 0.000 0.924 98 N HN 0.899 nan 8.380 nan 0.000 0.540 99 Q N 1.009 120.910 119.800 0.168 0.000 2.279 99 Q HA 0.493 4.833 4.340 0.000 0.000 0.256 99 Q C -0.217 175.769 176.000 -0.023 0.000 0.937 99 Q CA -0.412 55.437 55.803 0.077 0.000 0.933 99 Q CB 0.760 29.518 28.738 0.032 0.000 1.189 99 Q HN 0.436 nan 8.270 nan 0.000 0.417 100 I N 6.287 126.703 120.570 -0.257 0.000 2.452 100 I HA 0.345 4.515 4.170 0.000 0.000 0.287 100 I C -1.121 174.911 176.117 -0.143 0.000 1.079 100 I CA -0.263 60.675 61.300 -0.603 0.000 1.387 100 I CB -0.055 37.490 38.000 -0.758 0.000 1.404 100 I HN 0.679 nan 8.210 nan 0.000 0.522 101 F N 6.174 125.955 119.950 -0.282 0.000 2.613 101 F HA 0.901 5.428 4.527 0.000 0.000 0.314 101 F C -0.128 175.627 175.800 -0.076 0.000 1.075 101 F CA -1.118 56.791 58.000 -0.151 0.000 0.945 101 F CB 0.582 39.480 39.000 -0.169 0.000 1.310 101 F HN 0.418 nan 8.300 nan 0.000 0.467 102 G N 1.354 110.092 108.800 -0.104 0.000 2.425 102 G HA2 0.584 4.544 3.960 0.000 0.000 0.302 102 G HA3 0.584 4.544 3.960 0.000 0.000 0.302 102 G C -1.889 172.948 174.900 -0.104 0.000 1.159 102 G CA -0.806 44.199 45.100 -0.159 0.000 0.865 102 G HN 0.597 nan 8.290 nan 0.000 0.515 103 L N 1.356 122.516 121.223 -0.105 0.000 2.318 103 L HA 0.338 4.678 4.340 0.000 0.000 0.277 103 L C 0.749 177.668 176.870 0.083 0.000 1.008 103 L CA -0.232 54.647 54.840 0.065 0.000 0.846 103 L CB 1.347 43.478 42.059 0.119 0.000 1.220 103 L HN 0.413 nan 8.230 nan 0.000 0.423 104 S N 1.469 117.222 115.700 0.087 0.000 2.563 104 S HA 0.093 4.563 4.470 0.000 0.000 0.284 104 S C 1.029 175.662 174.600 0.055 0.000 1.331 104 S CA 0.071 58.266 58.200 -0.008 0.000 1.047 104 S CB 0.617 63.813 63.200 -0.006 0.000 0.859 104 S HN 0.687 nan 8.310 nan 0.000 0.514 105 E N -0.197 120.006 120.200 0.005 0.000 2.444 105 E HA 0.097 4.447 4.350 0.000 0.000 0.209 105 E C -0.066 176.539 176.600 0.009 0.000 0.806 105 E CA 0.166 56.591 56.400 0.041 0.000 1.240 105 E CB 0.875 30.591 29.700 0.026 0.000 1.238 105 E HN 0.734 nan 8.360 nan 0.000 0.591 106 T N -1.123 113.405 114.554 -0.042 0.000 2.993 106 T HA 0.460 4.810 4.350 0.000 0.000 0.312 106 T C -0.782 173.868 174.700 -0.084 0.000 1.115 106 T CA -0.809 61.267 62.100 -0.040 0.000 1.027 106 T CB 2.087 70.932 68.868 -0.038 0.000 1.116 106 T HN -0.123 nan 8.240 nan 0.000 0.464 107 E N 2.579 122.762 120.200 -0.027 0.000 3.666 107 E HA 0.279 4.629 4.350 0.000 0.000 0.230 107 E C -2.703 173.930 176.600 0.056 0.000 1.235 107 E CA -1.790 54.610 56.400 0.001 0.000 1.096 107 E CB 1.245 30.976 29.700 0.052 0.000 1.287 107 E HN 0.512 nan 8.360 nan 0.000 0.406 108 P HA 0.249 nan 4.420 nan 0.000 0.271 108 P C 0.360 177.713 177.300 0.089 0.000 1.218 108 P CA 0.410 63.540 63.100 0.049 0.000 0.780 108 P CB 1.098 32.814 31.700 0.027 0.000 0.901 109 G N 0.612 109.461 108.800 0.082 0.000 2.541 109 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 109 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 109 G C 0.615 175.596 174.900 0.134 0.000 1.286 109 G CA 0.004 45.173 45.100 0.116 0.000 0.894 109 G HN 0.395 nan 8.290 nan 0.000 0.575 110 S N -1.160 114.647 115.700 0.178 0.000 2.388 110 S HA 0.098 4.568 4.470 0.000 0.000 0.223 110 S C 2.041 176.863 174.600 0.369 0.000 1.034 110 S CA 1.865 60.200 58.200 0.225 0.000 0.963 110 S CB -0.323 63.036 63.200 0.265 0.000 0.827 110 S HN 0.953 nan 8.310 nan 0.000 0.481 111 F N 2.163 122.257 119.950 0.241 0.000 2.134 111 F HA 0.086 4.614 4.527 0.000 0.000 0.299 111 F C 1.644 177.550 175.800 0.178 0.000 1.097 111 F CA 1.324 59.477 58.000 0.254 0.000 1.264 111 F CB -0.250 38.867 39.000 0.195 0.000 1.001 111 F HN 0.133 nan 8.300 nan 0.000 0.479 112 L N -0.777 120.625 121.223 0.297 0.000 2.465 112 L HA -0.187 4.153 4.340 0.000 0.000 0.224 112 L C 1.919 178.735 176.870 -0.090 0.000 1.145 112 L CA 0.672 55.539 54.840 0.045 0.000 0.834 112 L CB -0.654 41.522 42.059 0.196 0.000 0.944 112 L HN 0.292 nan 8.230 nan 0.000 0.451 113 Y N -0.858 119.355 120.300 -0.145 0.000 2.269 113 Y HA -0.194 4.357 4.550 0.000 0.000 0.294 113 Y C 1.927 177.609 175.900 -0.364 0.000 1.120 113 Y CA 1.387 59.344 58.100 -0.238 0.000 1.159 113 Y CB -0.025 38.204 38.460 -0.384 0.000 1.024 113 Y HN 0.064 nan 8.280 nan 0.000 0.532 114 Y N 0.182 120.435 120.300 -0.079 0.000 2.546 114 Y HA 0.316 4.867 4.550 0.000 0.000 0.287 114 Y C 1.255 176.963 175.900 -0.320 0.000 1.158 114 Y CA -0.050 57.948 58.100 -0.170 0.000 1.307 114 Y CB -0.714 37.688 38.460 -0.097 0.000 1.036 114 Y HN 0.059 nan 8.280 nan 0.000 0.532 115 A N 1.679 124.266 122.820 -0.389 0.000 2.440 115 A HA 0.234 4.554 4.320 0.000 0.000 0.251 115 A C -1.430 175.865 177.584 -0.481 0.000 1.089 115 A CA -1.150 50.485 52.037 -0.670 0.000 0.779 115 A CB 0.164 18.241 19.000 -1.538 0.000 1.022 115 A HN 0.073 nan 8.150 nan 0.000 0.492 116 P HA 0.077 nan 4.420 nan 0.000 0.241 116 P C -0.205 176.715 177.300 -0.633 0.000 1.191 116 P CA 0.537 63.309 63.100 -0.546 0.000 0.771 116 P CB -0.261 30.995 31.700 -0.739 0.000 0.929 117 F N -1.719 117.921 119.950 -0.516 0.000 2.458 117 F HA 0.560 5.087 4.527 0.000 0.000 0.330 117 F C 0.875 176.472 175.800 -0.339 0.000 1.082 117 F CA -1.112 56.585 58.000 -0.505 0.000 0.995 117 F CB 0.545 39.292 39.000 -0.421 0.000 1.170 117 F HN -0.417 nan 8.300 nan 0.000 0.478 118 D N 1.370 121.737 120.400 -0.055 0.000 2.149 118 D HA 0.223 4.863 4.640 0.000 0.000 0.206 118 D C 0.926 177.128 176.300 -0.164 0.000 0.967 118 D CA 1.316 55.273 54.000 -0.071 0.000 0.848 118 D CB 0.165 41.081 40.800 0.194 0.000 0.998 118 D HN 0.794 nan 8.370 nan 0.000 0.474 119 G N -0.714 107.976 108.800 -0.184 0.000 2.911 119 G HA2 0.660 4.620 3.960 0.000 0.000 0.299 119 G HA3 0.660 4.620 3.960 0.000 0.000 0.299 119 G C -1.422 173.094 174.900 -0.640 0.000 1.283 119 G CA -0.584 44.139 45.100 -0.629 0.000 0.805 119 G HN 0.020 nan 8.290 nan 0.000 0.548 120 I N 0.017 120.020 120.570 -0.945 0.000 2.582 120 I HA 0.442 4.612 4.170 0.000 0.000 0.292 120 I C -1.241 174.550 176.117 -0.544 0.000 1.066 120 I CA -0.604 60.281 61.300 -0.692 0.000 1.053 120 I CB 2.688 40.260 38.000 -0.712 0.000 1.241 120 I HN 0.295 nan 8.210 nan 0.000 0.421 121 L N 5.270 126.171 121.223 -0.535 0.000 2.324 121 L HA 0.641 4.981 4.340 0.000 0.000 0.274 121 L C 0.315 176.921 176.870 -0.439 0.000 1.012 121 L CA -0.226 54.281 54.840 -0.556 0.000 0.859 121 L CB 0.980 42.465 42.059 -0.956 0.000 1.224 121 L HN 0.733 nan 8.230 nan 0.000 0.429 122 G N 4.050 112.710 108.800 -0.234 0.000 2.442 122 G HA2 0.383 4.343 3.960 0.000 0.000 0.249 122 G HA3 0.383 4.343 3.960 0.000 0.000 0.249 122 G C 0.010 174.828 174.900 -0.137 0.000 1.263 122 G CA -0.363 44.665 45.100 -0.119 0.000 0.846 122 G HN 0.683 nan 8.290 nan 0.000 0.555 123 L N 1.526 122.692 121.223 -0.096 0.000 3.289 123 L HA 0.384 4.724 4.340 0.000 0.000 0.291 123 L C 1.210 178.209 176.870 0.215 0.000 1.279 123 L CA -0.217 54.539 54.840 -0.140 0.000 1.025 123 L CB 0.155 41.920 42.059 -0.489 0.000 1.413 123 L HN 0.637 nan 8.230 nan 0.000 0.593 124 A N -1.335 121.619 122.820 0.222 0.000 2.420 124 A HA 0.623 4.943 4.320 0.000 0.000 0.291 124 A C -0.972 176.653 177.584 0.069 0.000 1.228 124 A CA -0.314 51.870 52.037 0.246 0.000 0.933 124 A CB 0.229 19.352 19.000 0.205 0.000 1.428 124 A HN 0.101 nan 8.150 nan 0.000 0.493 125 Y N 0.155 120.381 120.300 -0.123 0.000 2.411 125 Y HA 0.232 4.782 4.550 0.000 0.000 0.333 125 Y C -1.272 174.584 175.900 -0.073 0.000 1.186 125 Y CA -1.198 56.832 58.100 -0.117 0.000 1.381 125 Y CB 0.238 38.568 38.460 -0.217 0.000 1.273 125 Y HN 0.424 nan 8.280 nan 0.000 0.546 126 P HA -0.103 nan 4.420 nan 0.000 0.236 126 P C 0.945 178.263 177.300 0.030 0.000 1.172 126 P CA 1.119 64.251 63.100 0.052 0.000 0.759 126 P CB 0.193 31.925 31.700 0.054 0.000 0.843 127 S N 0.643 116.364 115.700 0.035 0.000 2.382 127 S HA -0.099 4.371 4.470 0.000 0.000 0.228 127 S C 1.626 176.184 174.600 -0.070 0.000 1.027 127 S CA 1.229 59.414 58.200 -0.026 0.000 0.991 127 S CB -0.804 62.356 63.200 -0.066 0.000 0.823 127 S HN 0.376 nan 8.310 nan 0.000 0.469 128 I N -0.870 119.640 120.570 -0.101 0.000 3.884 128 I HA 0.350 4.520 4.170 0.000 0.000 0.330 128 I C 0.324 176.390 176.117 -0.084 0.000 1.451 128 I CA -0.349 60.862 61.300 -0.148 0.000 1.165 128 I CB 0.190 38.001 38.000 -0.315 0.000 1.097 128 I HN -0.072 nan 8.210 nan 0.000 0.404 129 S N 2.406 118.081 115.700 -0.042 0.000 2.474 129 S HA 0.627 5.097 4.470 0.000 0.000 0.276 129 S C 0.609 175.195 174.600 -0.024 0.000 1.227 129 S CA -0.520 57.671 58.200 -0.016 0.000 1.050 129 S CB 0.442 63.642 63.200 0.001 0.000 0.939 129 S HN 0.536 nan 8.310 nan 0.000 0.490 130 A N 4.200 127.006 122.820 -0.024 0.000 2.454 130 A HA 0.515 4.835 4.320 0.000 0.000 0.260 130 A C 1.122 178.686 177.584 -0.032 0.000 1.106 130 A CA 0.138 52.152 52.037 -0.039 0.000 0.780 130 A CB -0.375 18.592 19.000 -0.055 0.000 1.044 130 A HN 1.434 nan 8.150 nan 0.000 0.498 131 S N 1.017 116.696 115.700 -0.035 0.000 3.315 131 S HA -0.148 4.322 4.470 0.000 0.000 0.283 131 S C 1.256 175.843 174.600 -0.021 0.000 1.279 131 S CA 1.509 59.690 58.200 -0.031 0.000 0.984 131 S CB -1.643 61.534 63.200 -0.038 0.000 1.184 131 S HN 2.829 nan 8.310 nan 0.000 0.653 132 G N 0.461 109.250 108.800 -0.017 0.000 2.283 132 G HA2 -0.068 3.892 3.960 0.000 0.000 0.280 132 G HA3 -0.068 3.892 3.960 0.000 0.000 0.280 132 G C 0.116 175.015 174.900 -0.002 0.000 1.029 132 G CA 0.556 45.652 45.100 -0.007 0.000 0.840 132 G HN 1.906 nan 8.290 nan 0.000 0.505 133 A N 0.281 123.095 122.820 -0.010 0.000 2.409 133 A HA 0.638 4.959 4.320 0.000 0.000 0.267 133 A C 0.980 178.562 177.584 -0.004 0.000 1.127 133 A CA 0.690 52.715 52.037 -0.019 0.000 0.795 133 A CB 0.340 19.320 19.000 -0.033 0.000 1.061 133 A HN 0.854 nan 8.150 nan 0.000 0.502 134 T N 6.443 120.997 114.554 -0.001 0.000 2.765 134 T HA 0.275 4.625 4.350 0.000 0.000 0.284 134 T C -2.140 172.570 174.700 0.016 0.000 0.946 134 T CA -0.199 61.913 62.100 0.019 0.000 1.185 134 T CB -0.224 68.664 68.868 0.035 0.000 0.887 134 T HN 0.532 nan 8.240 nan 0.000 0.532 135 P HA 0.100 nan 4.420 nan 0.000 0.271 135 P C 1.173 178.497 177.300 0.040 0.000 1.233 135 P CA -0.398 62.718 63.100 0.028 0.000 0.789 135 P CB 0.598 32.323 31.700 0.041 0.000 0.951 136 V N 1.013 120.944 119.914 0.029 0.000 2.261 136 V HA -0.238 3.882 4.120 0.000 0.000 0.246 136 V C 2.105 178.281 176.094 0.136 0.000 1.047 136 V CA 1.767 64.099 62.300 0.053 0.000 1.015 136 V CB -1.216 30.618 31.823 0.018 0.000 0.642 136 V HN 0.527 nan 8.190 nan 0.000 0.446 137 F N 0.660 120.587 119.950 -0.039 0.000 2.250 137 F HA -0.239 4.288 4.527 0.000 0.000 0.301 137 F C 2.046 177.908 175.800 0.104 0.000 1.077 137 F CA 1.795 59.799 58.000 0.007 0.000 1.348 137 F CB 0.038 38.991 39.000 -0.079 0.000 1.040 137 F HN 0.292 nan 8.300 nan 0.000 0.509 138 D N -0.434 120.008 120.400 0.069 0.000 2.149 138 D HA -0.161 4.479 4.640 0.000 0.000 0.201 138 D C 1.795 178.125 176.300 0.049 0.000 0.972 138 D CA 0.920 54.946 54.000 0.043 0.000 0.835 138 D CB -0.250 40.590 40.800 0.067 0.000 0.966 138 D HN 0.140 nan 8.370 nan 0.000 0.476 139 N N -0.350 118.377 118.700 0.046 0.000 2.331 139 N HA 0.010 4.750 4.740 0.000 0.000 0.180 139 N C 1.496 177.022 175.510 0.026 0.000 1.019 139 N CA 0.469 53.545 53.050 0.044 0.000 0.881 139 N CB 0.069 38.588 38.487 0.054 0.000 0.972 139 N HN 0.136 nan 8.380 nan 0.000 0.435 140 L N -1.026 120.209 121.223 0.019 0.000 2.044 140 L HA -0.094 4.246 4.340 0.000 0.000 0.205 140 L C 2.263 179.125 176.870 -0.014 0.000 1.075 140 L CA 0.804 55.654 54.840 0.017 0.000 0.747 140 L CB -0.488 41.610 42.059 0.065 0.000 0.903 140 L HN 0.405 nan 8.230 nan 0.000 0.435 141 W N 1.706 122.821 121.300 -0.309 0.000 2.335 141 W HA -0.251 4.409 4.660 0.000 0.000 0.311 141 W C 1.968 178.409 176.519 -0.130 0.000 1.213 141 W CA 1.705 58.886 57.345 -0.274 0.000 1.274 141 W CB -0.066 29.171 29.460 -0.371 0.000 1.148 141 W HN 0.271 nan 8.180 nan 0.000 0.498 142 D N 0.004 120.334 120.400 -0.117 0.000 2.123 142 D HA -0.217 4.424 4.640 0.000 0.000 0.196 142 D C 1.892 178.087 176.300 -0.175 0.000 0.992 142 D CA 1.605 55.513 54.000 -0.155 0.000 0.833 142 D CB -0.683 40.102 40.800 -0.025 0.000 0.954 142 D HN 0.377 nan 8.370 nan 0.000 0.455 143 Q N -0.529 119.202 119.800 -0.115 0.000 2.365 143 Q HA 0.235 4.575 4.340 0.000 0.000 0.203 143 Q C 0.642 176.567 176.000 -0.123 0.000 0.929 143 Q CA 0.200 55.949 55.803 -0.090 0.000 0.948 143 Q CB 0.536 29.255 28.738 -0.031 0.000 1.043 143 Q HN 0.256 nan 8.270 nan 0.000 0.505 144 G N 1.269 109.937 108.800 -0.220 0.000 2.356 144 G HA2 -0.266 3.695 3.960 0.000 0.000 0.296 144 G HA3 -0.266 3.695 3.960 0.000 0.000 0.296 144 G C 0.358 175.200 174.900 -0.097 0.000 1.022 144 G CA 0.198 45.155 45.100 -0.239 0.000 0.961 144 G HN 0.419 nan 8.290 nan 0.000 0.510 145 L N -1.082 120.119 121.223 -0.037 0.000 2.567 145 L HA 0.281 4.621 4.340 0.000 0.000 0.225 145 L C 1.173 178.095 176.870 0.087 0.000 1.119 145 L CA 0.560 55.418 54.840 0.029 0.000 0.871 145 L CB 0.369 42.456 42.059 0.047 0.000 1.036 145 L HN 0.419 nan 8.230 nan 0.000 0.459 146 V N -5.696 114.289 119.914 0.118 0.000 2.656 146 V HA 0.388 4.508 4.120 0.000 0.000 0.307 146 V C 0.827 177.075 176.094 0.257 0.000 1.051 146 V CA -0.530 61.906 62.300 0.226 0.000 0.893 146 V CB 1.729 33.754 31.823 0.337 0.000 0.999 146 V HN -0.073 nan 8.190 nan 0.000 0.426 147 S N 2.425 118.272 115.700 0.246 0.000 2.368 147 S HA -0.020 4.450 4.470 0.000 0.000 0.225 147 S C 0.833 175.657 174.600 0.373 0.000 1.030 147 S CA 1.446 59.786 58.200 0.234 0.000 0.999 147 S CB -0.184 63.122 63.200 0.177 0.000 0.844 147 S HN 0.879 nan 8.310 nan 0.000 0.459 148 Q N 0.266 120.308 119.800 0.403 0.000 2.377 148 Q HA 0.281 4.621 4.340 0.000 0.000 0.271 148 Q C -1.487 174.630 176.000 0.195 0.000 1.077 148 Q CA -0.552 55.453 55.803 0.335 0.000 0.820 148 Q CB 1.699 30.566 28.738 0.215 0.000 1.347 148 Q HN 0.005 nan 8.270 nan 0.000 0.444 149 D N 2.300 122.447 120.400 -0.421 0.000 3.038 149 D HA 0.218 4.858 4.640 0.000 0.000 0.243 149 D C -1.170 175.062 176.300 -0.113 0.000 1.245 149 D CA 0.054 53.478 54.000 -0.959 0.000 0.871 149 D CB -0.480 39.126 40.800 -1.989 0.000 1.089 149 D HN 0.302 nan 8.370 nan 0.000 0.464 150 L N -1.768 119.632 121.223 0.294 0.000 2.491 150 L HA 0.801 5.141 4.340 0.000 0.000 0.254 150 L C -0.978 176.109 176.870 0.362 0.000 1.048 150 L CA -1.457 53.568 54.840 0.308 0.000 0.855 150 L CB 1.172 43.306 42.059 0.126 0.000 1.466 150 L HN -0.135 nan 8.230 nan 0.000 0.409 151 F N -1.606 118.317 119.950 -0.046 0.000 2.631 151 F HA 0.959 5.486 4.527 0.000 0.000 0.308 151 F C -0.754 174.999 175.800 -0.078 0.000 1.097 151 F CA -0.641 57.239 58.000 -0.200 0.000 0.952 151 F CB 1.605 40.222 39.000 -0.638 0.000 1.307 151 F HN 0.738 nan 8.300 nan 0.000 0.450 152 S N 0.952 116.684 115.700 0.054 0.000 2.570 152 S HA 0.922 5.392 4.470 0.000 0.000 0.286 152 S C -1.559 172.971 174.600 -0.117 0.000 1.099 152 S CA -0.853 57.264 58.200 -0.139 0.000 0.913 152 S CB 1.851 64.992 63.200 -0.098 0.000 1.085 152 S HN 0.815 nan 8.310 nan 0.000 0.480 153 V N 2.081 121.800 119.914 -0.324 0.000 2.760 153 V HA 0.540 4.660 4.120 0.000 0.000 0.309 153 V C -1.770 174.154 176.094 -0.284 0.000 1.077 153 V CA -0.718 61.451 62.300 -0.219 0.000 0.910 153 V CB 1.816 33.578 31.823 -0.101 0.000 1.008 153 V HN 0.947 nan 8.190 nan 0.000 0.424 154 Y N 5.059 125.151 120.300 -0.346 0.000 2.331 154 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 154 Y C -1.122 174.610 175.900 -0.281 0.000 0.960 154 Y CA -1.053 56.852 58.100 -0.325 0.000 1.130 154 Y CB 1.376 39.438 38.460 -0.663 0.000 1.164 154 Y HN 0.538 nan 8.280 nan 0.000 0.458 155 L N 5.454 126.022 121.223 -1.092 0.000 2.322 155 L HA 0.438 4.778 4.340 0.000 0.000 0.281 155 L C 0.320 176.510 176.870 -1.133 0.000 1.014 155 L CA -0.863 53.337 54.840 -1.067 0.000 0.815 155 L CB 1.842 43.341 42.059 -0.934 0.000 1.247 155 L HN 0.592 nan 8.230 nan 0.000 0.421 156 S N 1.077 116.368 115.700 -0.681 0.000 2.576 156 S HA 0.282 4.752 4.470 0.000 0.000 0.276 156 S C 0.077 174.660 174.600 -0.028 0.000 1.339 156 S CA -0.257 57.811 58.200 -0.220 0.000 1.039 156 S CB 0.970 64.183 63.200 0.020 0.000 0.902 156 S HN 0.610 nan 8.310 nan 0.000 0.516 157 S N 1.696 117.401 115.700 0.007 0.000 2.638 157 S HA 0.352 4.822 4.470 0.000 0.000 0.298 157 S C -0.292 174.317 174.600 0.014 0.000 1.111 157 S CA -0.978 57.231 58.200 0.016 0.000 1.027 157 S CB 0.811 64.013 63.200 0.002 0.000 1.064 157 S HN 0.860 nan 8.310 nan 0.000 0.525 158 N N 1.542 120.239 118.700 -0.004 0.000 2.689 158 N HA -0.223 4.518 4.740 0.000 0.000 0.263 158 N C -0.521 174.971 175.510 -0.029 0.000 0.987 158 N CA 0.625 53.662 53.050 -0.021 0.000 0.782 158 N CB -1.468 37.009 38.487 -0.018 0.000 0.903 158 N HN 0.753 nan 8.380 nan 0.000 0.547 159 D N -2.576 117.795 120.400 -0.050 0.000 3.041 159 D HA -0.199 4.441 4.640 0.000 0.000 0.214 159 D C -0.312 175.965 176.300 -0.037 0.000 1.153 159 D CA 1.935 55.891 54.000 -0.074 0.000 0.972 159 D CB -0.307 40.445 40.800 -0.080 0.000 1.126 159 D HN 0.646 nan 8.370 nan 0.000 0.400 160 D N -0.562 119.835 120.400 -0.004 0.000 2.354 160 D HA 0.222 4.862 4.640 0.000 0.000 0.238 160 D C 0.600 176.918 176.300 0.031 0.000 1.250 160 D CA 0.220 54.233 54.000 0.020 0.000 0.911 160 D CB 0.683 41.512 40.800 0.048 0.000 1.163 160 D HN -0.003 nan 8.370 nan 0.000 0.456 161 S N -1.559 114.167 115.700 0.043 0.000 2.669 161 S HA 0.548 5.019 4.470 0.000 0.000 0.270 161 S C 0.936 175.606 174.600 0.116 0.000 1.225 161 S CA 0.343 58.574 58.200 0.051 0.000 0.991 161 S CB 0.969 64.190 63.200 0.035 0.000 0.987 161 S HN 0.647 nan 8.310 nan 0.000 0.552 162 G N 0.675 109.558 108.800 0.138 0.000 2.229 162 G HA2 -0.161 3.799 3.960 0.000 0.000 0.189 162 G HA3 -0.161 3.799 3.960 0.000 0.000 0.189 162 G C 0.045 175.166 174.900 0.368 0.000 1.000 162 G CA 0.066 45.327 45.100 0.268 0.000 0.663 162 G HN 0.779 nan 8.290 nan 0.000 0.493 163 S N 0.065 115.855 115.700 0.149 0.000 2.533 163 S HA 0.584 5.055 4.470 0.000 0.000 0.282 163 S C -0.003 174.597 174.600 0.001 0.000 1.304 163 S CA 0.439 58.629 58.200 -0.017 0.000 1.063 163 S CB 1.894 65.071 63.200 -0.039 0.000 0.881 163 S HN 1.151 nan 8.310 nan 0.000 0.493 164 V N 4.317 124.204 119.914 -0.045 0.000 3.178 164 V HA 0.530 4.650 4.120 0.000 0.000 0.302 164 V C -1.445 174.561 176.094 -0.147 0.000 1.262 164 V CA -0.629 61.625 62.300 -0.077 0.000 1.030 164 V CB 2.504 34.339 31.823 0.019 0.000 1.074 164 V HN 0.562 nan 8.190 nan 0.000 0.438 165 V N 5.959 125.764 119.914 -0.181 0.000 2.378 165 V HA 0.509 4.630 4.120 0.000 0.000 0.288 165 V C -0.331 175.723 176.094 -0.066 0.000 1.016 165 V CA -0.447 61.752 62.300 -0.168 0.000 0.840 165 V CB 1.371 32.991 31.823 -0.338 0.000 0.994 165 V HN 0.624 nan 8.190 nan 0.000 0.431 166 L N 6.156 127.393 121.223 0.023 0.000 2.262 166 L HA 0.496 4.836 4.340 0.000 0.000 0.288 166 L C -0.438 176.507 176.870 0.125 0.000 1.035 166 L CA -0.328 54.572 54.840 0.099 0.000 0.820 166 L CB 1.187 43.352 42.059 0.177 0.000 1.204 166 L HN 0.488 nan 8.230 nan 0.000 0.424 167 L N 3.974 125.272 121.223 0.124 0.000 2.313 167 L HA 0.376 4.716 4.340 0.000 0.000 0.282 167 L C 1.222 178.279 176.870 0.312 0.000 1.092 167 L CA -0.191 54.764 54.840 0.192 0.000 0.831 167 L CB 0.840 43.034 42.059 0.226 0.000 1.159 167 L HN 0.855 nan 8.230 nan 0.000 0.442 168 G N 2.423 111.479 108.800 0.427 0.000 2.338 168 G HA2 -0.001 3.959 3.960 0.000 0.000 0.296 168 G HA3 -0.001 3.959 3.960 0.000 0.000 0.296 168 G C 0.232 175.298 174.900 0.277 0.000 1.040 168 G CA 0.151 45.491 45.100 0.401 0.000 1.004 168 G HN 1.196 nan 8.290 nan 0.000 0.509 169 G N -1.438 107.511 108.800 0.249 0.000 2.547 169 G HA2 0.647 4.607 3.960 0.000 0.000 0.291 169 G HA3 0.647 4.607 3.960 0.000 0.000 0.291 169 G C -1.278 173.772 174.900 0.251 0.000 1.471 169 G CA -0.755 44.480 45.100 0.224 0.000 0.798 169 G HN 0.760 nan 8.290 nan 0.000 0.504 170 I N 0.809 121.541 120.570 0.270 0.000 2.533 170 I HA 0.385 4.555 4.170 0.000 0.000 0.290 170 I C -1.485 174.813 176.117 0.301 0.000 1.056 170 I CA -0.638 60.877 61.300 0.359 0.000 1.057 170 I CB 2.603 40.826 38.000 0.372 0.000 1.240 170 I HN 0.316 nan 8.210 nan 0.000 0.423 171 D N 3.743 124.339 120.400 0.327 0.000 2.469 171 D HA 0.251 4.891 4.640 0.000 0.000 0.251 171 D C 0.578 176.768 176.300 -0.184 0.000 1.173 171 D CA -0.243 53.818 54.000 0.102 0.000 0.882 171 D CB 1.682 42.581 40.800 0.166 0.000 1.129 171 D HN 0.411 nan 8.370 nan 0.000 0.549 172 S N 1.054 116.536 115.700 -0.363 0.000 2.528 172 S HA -0.118 4.352 4.470 0.000 0.000 0.244 172 S C 1.842 175.950 174.600 -0.821 0.000 0.982 172 S CA 0.349 58.008 58.200 -0.901 0.000 0.953 172 S CB 0.157 63.062 63.200 -0.491 0.000 0.754 172 S HN 0.356 nan 8.310 nan 0.000 0.529 173 S N -0.074 115.252 115.700 -0.623 0.000 2.453 173 S HA 0.054 4.524 4.470 0.000 0.000 0.231 173 S C 1.037 175.188 174.600 -0.749 0.000 1.005 173 S CA 0.553 58.367 58.200 -0.644 0.000 0.949 173 S CB -0.157 62.636 63.200 -0.678 0.000 0.774 173 S HN 0.630 nan 8.310 nan 0.000 0.510 174 Y N 0.064 120.030 120.300 -0.557 0.000 2.503 174 Y HA 0.243 4.793 4.550 0.000 0.000 0.278 174 Y C 0.409 176.069 175.900 -0.400 0.000 1.111 174 Y CA -0.562 57.213 58.100 -0.541 0.000 1.270 174 Y CB 0.045 38.131 38.460 -0.625 0.000 1.063 174 Y HN 0.353 nan 8.280 nan 0.000 0.548 175 Y N -2.408 117.697 120.300 -0.325 0.000 2.602 175 Y HA 0.693 5.243 4.550 0.000 0.000 0.342 175 Y C -0.062 175.751 175.900 -0.145 0.000 1.029 175 Y CA -2.124 55.858 58.100 -0.197 0.000 1.080 175 Y CB 0.788 39.137 38.460 -0.185 0.000 1.284 175 Y HN -0.195 nan 8.280 nan 0.000 0.485 176 T N -0.635 113.973 114.554 0.091 0.000 2.918 176 T HA 0.752 5.102 4.350 0.000 0.000 0.286 176 T C 0.347 175.111 174.700 0.107 0.000 1.026 176 T CA 0.113 62.228 62.100 0.026 0.000 1.031 176 T CB 0.884 69.744 68.868 -0.013 0.000 1.046 176 T HN 2.196 nan 8.240 nan 0.000 0.479 177 G N 1.547 110.391 108.800 0.073 0.000 2.681 177 G HA2 -0.021 3.939 3.960 0.000 0.000 0.220 177 G HA3 -0.021 3.939 3.960 0.000 0.000 0.220 177 G C -0.179 174.809 174.900 0.147 0.000 1.353 177 G CA -0.222 44.926 45.100 0.080 0.000 0.872 177 G HN 1.166 nan 8.290 nan 0.000 0.557 178 S N -1.040 114.715 115.700 0.091 0.000 2.608 178 S HA 0.653 5.123 4.470 0.000 0.000 0.291 178 S C 0.618 175.209 174.600 -0.016 0.000 1.146 178 S CA -0.636 57.622 58.200 0.096 0.000 1.043 178 S CB 0.983 64.230 63.200 0.078 0.000 1.037 178 S HN 0.675 nan 8.310 nan 0.000 0.520 179 L N 4.320 125.498 121.223 -0.074 0.000 2.456 179 L HA 0.175 4.515 4.340 0.000 0.000 0.277 179 L C -0.096 176.589 176.870 -0.309 0.000 1.124 179 L CA -0.203 54.422 54.840 -0.358 0.000 0.880 179 L CB 0.077 41.941 42.059 -0.325 0.000 1.192 179 L HN 0.567 nan 8.230 nan 0.000 0.463 180 N N 3.991 122.483 118.700 -0.348 0.000 2.434 180 N HA 0.203 4.943 4.740 0.000 0.000 0.272 180 N C -1.073 174.269 175.510 -0.280 0.000 1.040 180 N CA -0.218 52.742 53.050 -0.149 0.000 0.956 180 N CB 1.084 39.556 38.487 -0.024 0.000 1.108 180 N HN 0.325 nan 8.380 nan 0.000 0.481 181 W N 1.156 122.458 121.300 0.004 0.000 2.520 181 W HA 0.492 5.153 4.660 0.000 0.000 0.323 181 W C -0.263 176.259 176.519 0.005 0.000 1.062 181 W CA -0.755 56.581 57.345 -0.014 0.000 1.215 181 W CB 1.016 30.465 29.460 -0.018 0.000 1.340 181 W HN 0.019 nan 8.180 nan 0.000 0.516 182 V N 4.372 124.395 119.914 0.181 0.000 2.448 182 V HA 0.438 4.558 4.120 0.000 0.000 0.295 182 V C -1.987 174.189 176.094 0.138 0.000 1.025 182 V CA -2.558 59.810 62.300 0.113 0.000 0.859 182 V CB 1.403 33.239 31.823 0.022 0.000 0.988 182 V HN 0.295 nan 8.190 nan 0.000 0.431 183 P HA 0.192 nan 4.420 nan 0.000 0.272 183 P C -0.481 176.881 177.300 0.103 0.000 1.230 183 P CA -0.185 62.981 63.100 0.110 0.000 0.788 183 P CB 0.795 32.539 31.700 0.073 0.000 0.949 184 V N 2.454 122.433 119.914 0.108 0.000 2.408 184 V HA 0.014 4.134 4.120 0.000 0.000 0.267 184 V C 1.717 177.815 176.094 0.006 0.000 1.047 184 V CA 0.458 62.803 62.300 0.076 0.000 0.937 184 V CB 0.202 32.057 31.823 0.053 0.000 0.999 184 V HN 0.603 nan 8.190 nan 0.000 0.472 185 S N 4.132 119.834 115.700 0.004 0.000 2.378 185 S HA -0.084 4.386 4.470 0.000 0.000 0.221 185 S C 0.596 175.167 174.600 -0.049 0.000 1.037 185 S CA 1.282 59.475 58.200 -0.012 0.000 1.069 185 S CB 0.032 63.233 63.200 0.002 0.000 1.006 185 S HN 0.595 nan 8.310 nan 0.000 0.423 186 V N 1.767 121.633 119.914 -0.079 0.000 2.525 186 V HA 0.332 4.452 4.120 0.000 0.000 0.299 186 V C -0.614 175.312 176.094 -0.280 0.000 1.034 186 V CA -0.733 61.487 62.300 -0.132 0.000 0.863 186 V CB 1.713 33.495 31.823 -0.069 0.000 0.999 186 V HN 0.274 nan 8.190 nan 0.000 0.423 187 E N 2.830 122.770 120.200 -0.432 0.000 2.265 187 E HA 0.515 4.865 4.350 0.000 0.000 0.272 187 E C 0.767 176.959 176.600 -0.680 0.000 1.067 187 E CA 0.684 56.530 56.400 -0.924 0.000 0.900 187 E CB 1.185 30.369 29.700 -0.859 0.000 1.017 187 E HN 0.972 nan 8.360 nan 0.000 0.431 188 G N 3.139 111.536 108.800 -0.672 0.000 3.768 188 G HA2 -0.086 3.874 3.960 0.000 0.000 0.109 188 G HA3 -0.086 3.874 3.960 0.000 0.000 0.109 188 G C -0.749 173.981 174.900 -0.283 0.000 1.126 188 G CA -0.469 44.420 45.100 -0.353 0.000 1.143 188 G HN 0.379 nan 8.290 nan 0.000 0.407 189 Y N -0.351 119.887 120.300 -0.103 0.000 2.356 189 Y HA 0.560 5.110 4.550 0.000 0.000 0.341 189 Y C -0.099 175.776 175.900 -0.042 0.000 1.343 189 Y CA -0.430 57.676 58.100 0.011 0.000 1.570 189 Y CB 0.573 39.071 38.460 0.064 0.000 1.558 189 Y HN 0.282 nan 8.280 nan 0.000 0.557 190 W N 1.784 123.334 121.300 0.416 0.000 1.714 190 W HA 0.346 5.006 4.660 0.000 0.000 0.363 190 W C -0.300 176.359 176.519 0.233 0.000 0.724 190 W CA -0.259 57.311 57.345 0.373 0.000 1.804 190 W CB -0.034 29.698 29.460 0.453 0.000 1.900 190 W HN 0.220 nan 8.180 nan 0.000 0.296 191 Q N 1.981 121.944 119.800 0.272 0.000 2.296 191 Q HA 0.371 4.711 4.340 0.000 0.000 0.263 191 Q C -0.512 175.559 176.000 0.118 0.000 1.026 191 Q CA 0.129 56.024 55.803 0.153 0.000 0.912 191 Q CB 0.648 29.440 28.738 0.090 0.000 1.198 191 Q HN 0.362 nan 8.270 nan 0.000 0.407 192 I N 1.387 122.009 120.570 0.086 0.000 2.892 192 I HA 0.293 4.463 4.170 0.000 0.000 0.306 192 I C -0.376 175.741 176.117 0.001 0.000 1.078 192 I CA -0.528 60.796 61.300 0.040 0.000 1.032 192 I CB 2.654 40.659 38.000 0.009 0.000 1.229 192 I HN 0.414 nan 8.210 nan 0.000 0.435 193 T N 4.956 119.503 114.554 -0.012 0.000 2.771 193 T HA 0.517 4.867 4.350 0.000 0.000 0.291 193 T C -0.534 174.133 174.700 -0.056 0.000 0.954 193 T CA -0.351 61.734 62.100 -0.025 0.000 1.045 193 T CB 0.572 69.433 68.868 -0.012 0.000 0.917 193 T HN 0.063 nan 8.240 nan 0.000 0.484 194 L N 3.250 124.425 121.223 -0.080 0.000 2.309 194 L HA 0.394 4.734 4.340 0.000 0.000 0.282 194 L C 1.083 177.891 176.870 -0.104 0.000 1.036 194 L CA -0.014 54.758 54.840 -0.112 0.000 0.806 194 L CB 1.380 43.333 42.059 -0.177 0.000 1.220 194 L HN 0.589 nan 8.230 nan 0.000 0.429 195 D N -0.128 120.221 120.400 -0.085 0.000 2.262 195 D HA 0.076 4.716 4.640 0.000 0.000 0.212 195 D C 0.542 176.775 176.300 -0.112 0.000 0.964 195 D CA 0.713 54.668 54.000 -0.074 0.000 0.875 195 D CB 0.692 41.470 40.800 -0.037 0.000 0.996 195 D HN 0.491 nan 8.370 nan 0.000 0.497 196 S N -0.689 114.920 115.700 -0.151 0.000 2.636 196 S HA 0.562 5.033 4.470 0.000 0.000 0.268 196 S C -1.884 172.520 174.600 -0.326 0.000 1.159 196 S CA -0.923 57.154 58.200 -0.206 0.000 0.815 196 S CB 1.007 64.124 63.200 -0.138 0.000 1.130 196 S HN -0.010 nan 8.310 nan 0.000 0.471 197 I N 2.511 122.840 120.570 -0.403 0.000 2.503 197 I HA 0.397 4.567 4.170 0.000 0.000 0.282 197 I C -0.316 175.582 176.117 -0.366 0.000 1.059 197 I CA -0.483 60.469 61.300 -0.581 0.000 1.081 197 I CB 1.908 39.402 38.000 -0.843 0.000 1.210 197 I HN 0.915 nan 8.210 nan 0.000 0.450 198 T N 2.930 117.315 114.554 -0.282 0.000 2.942 198 T HA 0.855 5.205 4.350 0.000 0.000 0.289 198 T C -0.534 174.102 174.700 -0.106 0.000 1.044 198 T CA -0.880 61.129 62.100 -0.153 0.000 1.023 198 T CB 2.844 71.660 68.868 -0.088 0.000 1.123 198 T HN 0.597 nan 8.240 nan 0.000 0.512 199 M N 1.809 121.372 119.600 -0.063 0.000 2.296 199 M HA 0.322 4.802 4.480 0.000 0.000 0.268 199 M C -1.421 174.875 176.300 -0.007 0.000 1.048 199 M CA -0.067 55.220 55.300 -0.020 0.000 0.966 199 M CB 1.219 33.795 32.600 -0.041 0.000 1.912 199 M HN 0.841 nan 8.290 nan 0.000 0.484 200 D N 3.344 123.755 120.400 0.017 0.000 3.012 200 D HA -0.163 4.477 4.640 0.000 0.000 0.222 200 D C 0.861 177.163 176.300 0.002 0.000 1.167 200 D CA 2.293 56.301 54.000 0.014 0.000 0.854 200 D CB -1.060 39.746 40.800 0.010 0.000 1.107 200 D HN 1.347 nan 8.370 nan 0.000 0.421 201 G N 0.455 109.253 108.800 -0.002 0.000 2.184 201 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 201 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 201 G C 0.074 174.962 174.900 -0.021 0.000 0.975 201 G CA 0.945 46.040 45.100 -0.009 0.000 0.642 201 G HN 0.721 nan 8.290 nan 0.000 0.536 202 E N 0.536 120.719 120.200 -0.029 0.000 2.156 202 E HA 0.562 4.912 4.350 0.000 0.000 0.279 202 E C -0.400 176.162 176.600 -0.063 0.000 0.965 202 E CA -0.513 55.863 56.400 -0.040 0.000 0.789 202 E CB 0.964 30.644 29.700 -0.034 0.000 1.098 202 E HN -0.013 nan 8.360 nan 0.000 0.397 203 T N 5.917 120.429 114.554 -0.069 0.000 3.182 203 T HA 0.091 4.442 4.350 0.000 0.000 0.274 203 T C 1.192 175.829 174.700 -0.106 0.000 0.997 203 T CA -0.168 61.872 62.100 -0.100 0.000 1.082 203 T CB -0.650 68.165 68.868 -0.088 0.000 1.005 203 T HN 0.588 nan 8.240 nan 0.000 0.688 204 I N 0.060 120.554 120.570 -0.128 0.000 3.241 204 I HA 0.395 4.565 4.170 0.000 0.000 0.280 204 I C 0.740 176.781 176.117 -0.126 0.000 1.320 204 I CA -0.019 61.209 61.300 -0.121 0.000 1.413 204 I CB -0.253 37.663 38.000 -0.141 0.000 1.060 204 I HN 0.483 nan 8.210 nan 0.000 0.500 205 A N -0.394 122.328 122.820 -0.163 0.000 2.415 205 A HA 0.368 4.688 4.320 0.000 0.000 0.294 205 A C 0.278 177.722 177.584 -0.233 0.000 1.019 205 A CA -0.051 51.897 52.037 -0.150 0.000 0.603 205 A CB -0.079 18.835 19.000 -0.143 0.000 1.382 205 A HN 0.601 nan 8.150 nan 0.000 0.483 206 c N 0.720 119.197 118.600 -0.205 0.000 3.899 206 c HA -0.076 4.495 4.570 0.000 0.000 0.297 206 c C 0.668 174.658 174.090 -0.167 0.000 1.371 206 c CA 0.673 56.852 56.329 -0.250 0.000 2.088 206 c CB -3.087 39.108 42.510 -0.525 0.000 1.346 206 c HN 1.608 nan 8.230 nan 0.000 0.658 207 S N 0.185 115.827 115.700 -0.096 0.000 2.531 207 S HA 0.458 4.928 4.470 0.000 0.000 0.279 207 S C 1.317 175.885 174.600 -0.054 0.000 1.305 207 S CA 1.109 59.266 58.200 -0.072 0.000 1.058 207 S CB 1.091 64.262 63.200 -0.049 0.000 0.899 207 S HN 2.294 nan 8.310 nan 0.000 0.493 208 G N 2.481 111.250 108.800 -0.052 0.000 2.168 208 G HA2 0.006 3.966 3.960 0.000 0.000 0.263 208 G HA3 0.006 3.966 3.960 0.000 0.000 0.263 208 G C 0.717 175.593 174.900 -0.040 0.000 0.977 208 G CA 0.178 45.256 45.100 -0.037 0.000 0.659 208 G HN 1.776 nan 8.290 nan 0.000 0.533 209 G N -2.348 106.413 108.800 -0.064 0.000 2.663 209 G HA2 0.462 4.422 3.960 0.000 0.000 0.686 209 G HA3 0.462 4.422 3.960 0.000 0.000 0.686 209 G C 0.351 175.211 174.900 -0.066 0.000 1.288 209 G CA 0.523 45.580 45.100 -0.072 0.000 0.836 209 G HN 2.629 nan 8.290 nan 0.000 0.584 210 c N -1.551 117.003 118.600 -0.076 0.000 3.275 210 c HA 0.869 5.439 4.570 0.000 0.000 0.340 210 c C -0.728 173.357 174.090 -0.008 0.000 1.366 210 c CA -1.196 55.116 56.329 -0.028 0.000 1.227 210 c CB 1.619 44.072 42.510 -0.095 0.000 1.512 210 c HN 1.125 nan 8.230 nan 0.000 0.461 211 Q N 0.846 120.693 119.800 0.079 0.000 2.235 211 Q HA 0.799 5.139 4.340 0.000 0.000 0.256 211 Q C -0.217 175.849 176.000 0.110 0.000 0.951 211 Q CA 0.041 55.885 55.803 0.068 0.000 0.890 211 Q CB 2.042 30.820 28.738 0.067 0.000 1.279 211 Q HN 1.310 nan 8.270 nan 0.000 0.444 212 A N 2.180 125.034 122.820 0.057 0.000 2.486 212 A HA 0.744 5.064 4.320 0.000 0.000 0.300 212 A C -0.744 176.860 177.584 0.032 0.000 1.048 212 A CA -0.758 51.313 52.037 0.057 0.000 0.696 212 A CB 0.974 19.966 19.000 -0.013 0.000 1.278 212 A HN 0.709 nan 8.150 nan 0.000 0.405 213 I N -0.561 120.021 120.570 0.021 0.000 2.562 213 I HA 0.766 4.936 4.170 0.000 0.000 0.301 213 I C -0.709 175.461 176.117 0.089 0.000 1.003 213 I CA -1.137 60.208 61.300 0.075 0.000 1.127 213 I CB 2.040 40.046 38.000 0.010 0.000 1.304 213 I HN 0.179 nan 8.210 nan 0.000 0.446 214 V N 3.785 123.823 119.914 0.206 0.000 2.322 214 V HA 0.209 4.330 4.120 0.000 0.000 0.258 214 V C -0.467 175.781 176.094 0.256 0.000 1.074 214 V CA 0.133 62.552 62.300 0.200 0.000 0.909 214 V CB 0.046 32.018 31.823 0.248 0.000 1.090 214 V HN 0.681 nan 8.190 nan 0.000 0.486 215 D N 3.330 123.822 120.400 0.154 0.000 2.381 215 D HA 0.260 4.900 4.640 0.000 0.000 0.235 215 D C 1.230 177.581 176.300 0.085 0.000 1.068 215 D CA -0.258 53.819 54.000 0.128 0.000 0.832 215 D CB 2.156 43.014 40.800 0.098 0.000 1.101 215 D HN 0.557 nan 8.370 nan 0.000 0.515 216 T N -0.117 114.468 114.554 0.050 0.000 3.113 216 T HA 0.132 4.482 4.350 0.000 0.000 0.256 216 T C 1.498 176.213 174.700 0.025 0.000 1.131 216 T CA 0.261 62.366 62.100 0.008 0.000 1.074 216 T CB 0.216 69.058 68.868 -0.043 0.000 0.944 216 T HN 0.318 nan 8.240 nan 0.000 0.516 217 G N 0.639 109.458 108.800 0.031 0.000 3.189 217 G HA2 0.305 4.266 3.960 0.000 0.000 0.225 217 G HA3 0.305 4.266 3.960 0.000 0.000 0.225 217 G C 0.100 175.026 174.900 0.044 0.000 1.159 217 G CA -0.265 44.842 45.100 0.012 0.000 0.763 217 G HN 0.481 nan 8.290 nan 0.000 0.549 218 T N 0.323 114.917 114.554 0.067 0.000 2.786 218 T HA 0.353 4.703 4.350 0.000 0.000 0.283 218 T C 1.171 175.930 174.700 0.098 0.000 0.992 218 T CA -0.432 61.715 62.100 0.078 0.000 0.954 218 T CB 1.895 70.800 68.868 0.062 0.000 0.934 218 T HN 0.039 nan 8.240 nan 0.000 0.440 219 S N 2.443 118.213 115.700 0.116 0.000 2.371 219 S HA 0.048 4.519 4.470 0.000 0.000 0.224 219 S C 0.696 175.355 174.600 0.098 0.000 1.029 219 S CA 0.570 58.847 58.200 0.130 0.000 0.978 219 S CB -0.108 63.176 63.200 0.140 0.000 0.833 219 S HN 0.348 nan 8.310 nan 0.000 0.466 220 L N 0.050 121.323 121.223 0.083 0.000 2.347 220 L HA 0.563 4.903 4.340 0.000 0.000 0.268 220 L C -0.361 176.552 176.870 0.072 0.000 1.019 220 L CA -0.732 54.146 54.840 0.064 0.000 0.806 220 L CB 0.302 42.401 42.059 0.067 0.000 1.339 220 L HN 0.131 nan 8.230 nan 0.000 0.463 221 L N 0.278 121.543 121.223 0.070 0.000 2.264 221 L HA 0.422 4.762 4.340 0.000 0.000 0.287 221 L C -0.357 176.671 176.870 0.264 0.000 1.039 221 L CA 0.217 55.146 54.840 0.149 0.000 0.829 221 L CB 0.983 43.123 42.059 0.135 0.000 1.211 221 L HN 0.550 nan 8.230 nan 0.000 0.427 222 T N 2.521 117.193 114.554 0.196 0.000 2.875 222 T HA 0.820 5.170 4.350 0.000 0.000 0.284 222 T C 0.181 174.882 174.700 0.001 0.000 0.995 222 T CA -0.443 61.706 62.100 0.083 0.000 1.060 222 T CB 1.579 70.462 68.868 0.026 0.000 0.967 222 T HN 0.733 nan 8.240 nan 0.000 0.476 223 G N 2.538 111.123 108.800 -0.359 0.000 2.559 223 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 223 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 223 G C -3.377 171.037 174.900 -0.810 0.000 1.424 223 G CA -1.189 43.251 45.100 -1.099 0.000 0.786 223 G HN 0.373 nan 8.290 nan 0.000 0.485 224 P HA 0.169 nan 4.420 nan 0.000 0.263 224 P C 1.156 178.261 177.300 -0.326 0.000 1.195 224 P CA 0.208 63.038 63.100 -0.450 0.000 0.762 224 P CB 0.810 32.288 31.700 -0.370 0.000 0.799 225 T N 1.061 115.494 114.554 -0.201 0.000 2.714 225 T HA -0.196 4.154 4.350 0.000 0.000 0.268 225 T C 1.907 176.544 174.700 -0.105 0.000 1.036 225 T CA 2.092 64.114 62.100 -0.131 0.000 1.148 225 T CB -0.340 68.477 68.868 -0.086 0.000 0.856 225 T HN 0.376 nan 8.240 nan 0.000 0.462 226 S N 0.116 115.760 115.700 -0.093 0.000 2.357 226 S HA 0.047 4.517 4.470 0.000 0.000 0.221 226 S C 2.482 177.051 174.600 -0.052 0.000 1.031 226 S CA 0.972 59.137 58.200 -0.057 0.000 0.982 226 S CB -0.487 62.689 63.200 -0.039 0.000 0.853 226 S HN 0.577 nan 8.310 nan 0.000 0.458 227 A N 0.977 123.762 122.820 -0.059 0.000 1.892 227 A HA -0.119 4.201 4.320 0.000 0.000 0.218 227 A C 2.037 179.611 177.584 -0.015 0.000 1.188 227 A CA 1.662 53.706 52.037 0.012 0.000 0.631 227 A CB -0.776 18.269 19.000 0.074 0.000 0.822 227 A HN 0.504 nan 8.150 nan 0.000 0.447 228 I N -0.172 120.324 120.570 -0.123 0.000 2.493 228 I HA -0.033 4.137 4.170 0.000 0.000 0.254 228 I C 1.827 177.889 176.117 -0.092 0.000 1.160 228 I CA 0.616 61.846 61.300 -0.116 0.000 1.445 228 I CB -0.451 37.479 38.000 -0.116 0.000 1.086 228 I HN 0.377 nan 8.210 nan 0.000 0.433 232 I N 2.669 123.137 120.570 -0.169 0.000 2.233 232 I HA -0.167 4.003 4.170 0.000 0.000 0.243 232 I C 2.326 178.308 176.117 -0.226 0.000 1.093 232 I CA 1.168 62.278 61.300 -0.317 0.000 1.380 232 I CB -0.125 37.481 38.000 -0.657 0.000 1.067 232 I HN 0.130 nan 8.210 nan 0.000 0.413 233 Q N 0.177 119.898 119.800 -0.132 0.000 2.084 233 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 233 Q C 2.431 178.431 176.000 0.000 0.000 0.978 233 Q CA 1.520 57.316 55.803 -0.011 0.000 0.844 233 Q CB -0.547 28.207 28.738 0.026 0.000 0.898 233 Q HN 0.394 nan 8.270 nan 0.000 0.426 234 S N 1.281 116.969 115.700 -0.021 0.000 2.383 234 S HA -0.140 4.330 4.470 0.000 0.000 0.229 234 S C 1.345 175.942 174.600 -0.005 0.000 1.030 234 S CA 1.439 59.634 58.200 -0.008 0.000 1.002 234 S CB -0.099 63.091 63.200 -0.017 0.000 0.829 234 S HN 0.326 nan 8.310 nan 0.000 0.467 235 D N 1.291 121.675 120.400 -0.028 0.000 2.137 235 D HA -0.001 4.639 4.640 0.000 0.000 0.202 235 D C 1.701 178.012 176.300 0.018 0.000 0.970 235 D CA 0.870 54.859 54.000 -0.019 0.000 0.837 235 D CB -0.270 40.496 40.800 -0.058 0.000 0.981 235 D HN 0.607 nan 8.370 nan 0.000 0.475 236 I N -3.036 117.555 120.570 0.034 0.000 3.735 236 I HA 0.343 4.513 4.170 0.000 0.000 0.310 236 I C 1.003 177.192 176.117 0.121 0.000 1.270 236 I CA 0.275 61.647 61.300 0.120 0.000 1.207 236 I CB -0.220 37.909 38.000 0.215 0.000 1.013 236 I HN -0.013 nan 8.210 nan 0.000 0.452 237 G N 1.505 110.353 108.800 0.079 0.000 2.256 237 G HA2 -0.132 3.828 3.960 0.000 0.000 0.272 237 G HA3 -0.132 3.828 3.960 0.000 0.000 0.272 237 G C 0.262 175.210 174.900 0.079 0.000 1.076 237 G CA -0.022 45.120 45.100 0.070 0.000 0.882 237 G HN 0.950 nan 8.290 nan 0.000 0.497 238 A N -0.364 122.507 122.820 0.085 0.000 2.351 238 A HA 0.817 5.137 4.320 0.000 0.000 0.257 238 A C 0.667 178.290 177.584 0.064 0.000 1.087 238 A CA 0.635 52.727 52.037 0.092 0.000 0.798 238 A CB 0.878 19.947 19.000 0.114 0.000 1.033 238 A HN 1.232 nan 8.150 nan 0.000 0.488 239 S N 1.057 116.793 115.700 0.060 0.000 2.672 239 S HA 0.261 4.731 4.470 0.000 0.000 0.291 239 S C -0.763 173.862 174.600 0.041 0.000 1.145 239 S CA -0.596 57.631 58.200 0.044 0.000 1.013 239 S CB 1.322 64.545 63.200 0.039 0.000 1.017 239 S HN 0.711 nan 8.310 nan 0.000 0.487 240 E N 3.811 124.032 120.200 0.035 0.000 1.944 240 E HA 0.029 4.379 4.350 0.000 0.000 0.272 240 E C 0.467 177.082 176.600 0.026 0.000 1.195 240 E CA -0.151 56.268 56.400 0.031 0.000 0.926 240 E CB 0.045 29.761 29.700 0.026 0.000 1.051 240 E HN 0.764 nan 8.360 nan 0.000 0.404 241 N N 1.145 119.861 118.700 0.027 0.000 2.317 241 N HA -0.024 4.716 4.740 0.000 0.000 0.245 241 N C 1.165 176.687 175.510 0.020 0.000 1.294 241 N CA -0.354 52.710 53.050 0.023 0.000 0.924 241 N CB 0.781 39.283 38.487 0.024 0.000 1.186 241 N HN 0.088 nan 8.380 nan 0.000 0.495 242 S N -0.108 115.603 115.700 0.017 0.000 2.435 242 S HA -0.279 4.191 4.470 0.000 0.000 0.250 242 S C 1.181 175.790 174.600 0.015 0.000 1.065 242 S CA 1.844 60.053 58.200 0.015 0.000 1.243 242 S CB -0.832 62.377 63.200 0.013 0.000 1.158 242 S HN 0.689 nan 8.310 nan 0.000 0.430 243 D N 0.570 120.979 120.400 0.015 0.000 2.378 243 D HA 0.116 4.756 4.640 0.000 0.000 0.227 243 D C 0.896 177.206 176.300 0.017 0.000 1.012 243 D CA 0.987 54.995 54.000 0.014 0.000 0.905 243 D CB -0.154 40.654 40.800 0.013 0.000 0.895 243 D HN 0.684 nan 8.370 nan 0.000 0.532 244 G N 1.470 110.282 108.800 0.020 0.000 2.871 244 G HA2 -0.184 3.776 3.960 0.000 0.000 0.262 244 G HA3 -0.184 3.776 3.960 0.000 0.000 0.262 244 G C -0.301 174.615 174.900 0.027 0.000 1.126 244 G CA -0.193 44.920 45.100 0.022 0.000 1.130 244 G HN 0.302 nan 8.290 nan 0.000 0.549 245 E N -0.348 119.870 120.200 0.030 0.000 2.401 245 E HA 0.507 4.857 4.350 0.000 0.000 0.280 245 E C -0.358 176.267 176.600 0.042 0.000 1.039 245 E CA -1.033 55.389 56.400 0.037 0.000 0.814 245 E CB 1.088 30.808 29.700 0.034 0.000 1.275 245 E HN 0.194 nan 8.360 nan 0.000 0.448 246 M N 3.122 122.754 119.600 0.053 0.000 2.325 246 M HA 0.249 4.729 4.480 0.000 0.000 0.305 246 M C -0.283 176.059 176.300 0.071 0.000 1.047 246 M CA -0.518 54.820 55.300 0.063 0.000 0.981 246 M CB 0.332 32.978 32.600 0.076 0.000 1.307 246 M HN 0.279 nan 8.290 nan 0.000 0.418 247 V N 1.216 121.165 119.914 0.059 0.000 3.513 247 V HA 0.785 4.905 4.120 0.000 0.000 0.297 247 V C -0.059 176.076 176.094 0.067 0.000 1.058 247 V CA -0.811 61.524 62.300 0.059 0.000 1.003 247 V CB 1.612 33.461 31.823 0.043 0.000 1.236 247 V HN 0.745 nan 8.190 nan 0.000 0.436 248 I N -3.167 117.441 120.570 0.064 0.000 2.841 248 I HA 0.562 4.732 4.170 0.000 0.000 0.298 248 I C -0.183 175.964 176.117 0.050 0.000 1.304 248 I CA -0.666 60.675 61.300 0.069 0.000 1.019 248 I CB 2.045 40.105 38.000 0.098 0.000 1.282 248 I HN 0.465 nan 8.210 nan 0.000 0.432 249 S N 2.546 118.273 115.700 0.046 0.000 2.714 249 S HA -0.021 4.450 4.470 0.000 0.000 0.318 249 S C 1.169 175.786 174.600 0.029 0.000 1.219 249 S CA -0.210 58.010 58.200 0.034 0.000 1.175 249 S CB -0.248 62.971 63.200 0.032 0.000 0.961 249 S HN 0.793 nan 8.310 nan 0.000 0.518 250 c N 3.996 122.608 118.600 0.021 0.000 2.393 250 c HA -0.096 4.475 4.570 0.000 0.000 0.292 250 c C 2.413 176.507 174.090 0.007 0.000 1.347 250 c CA 1.407 57.742 56.329 0.011 0.000 1.810 250 c CB -1.496 41.017 42.510 0.004 0.000 1.899 250 c HN 0.909 nan 8.230 nan 0.000 0.532 251 S N -1.077 114.629 115.700 0.011 0.000 2.503 251 S HA -0.031 4.439 4.470 0.000 0.000 0.217 251 S C 1.667 176.275 174.600 0.014 0.000 0.999 251 S CA 0.413 58.618 58.200 0.008 0.000 0.914 251 S CB -0.033 63.172 63.200 0.009 0.000 0.782 251 S HN 0.622 nan 8.310 nan 0.000 0.520 252 S N 1.721 117.436 115.700 0.024 0.000 2.660 252 S HA 0.219 4.689 4.470 0.000 0.000 0.228 252 S C 1.364 175.985 174.600 0.036 0.000 0.966 252 S CA 0.135 58.356 58.200 0.036 0.000 0.940 252 S CB -0.449 62.781 63.200 0.050 0.000 0.773 252 S HN 0.457 nan 8.310 nan 0.000 0.535 253 I N 1.073 121.650 120.570 0.011 0.000 2.353 253 I HA -0.174 3.996 4.170 0.000 0.000 0.248 253 I C 2.634 178.745 176.117 -0.009 0.000 1.119 253 I CA 0.858 62.147 61.300 -0.018 0.000 1.417 253 I CB -0.489 37.482 38.000 -0.048 0.000 1.078 253 I HN 0.326 nan 8.210 nan 0.000 0.421 254 A N 0.052 122.872 122.820 0.001 0.000 1.865 254 A HA -0.236 4.084 4.320 0.000 0.000 0.217 254 A C 2.504 180.100 177.584 0.021 0.000 1.191 254 A CA 2.420 54.461 52.037 0.006 0.000 0.623 254 A CB -0.802 18.201 19.000 0.007 0.000 0.826 254 A HN 0.349 nan 8.150 nan 0.000 0.444 255 S N -1.023 114.696 115.700 0.031 0.000 2.357 255 S HA 0.049 4.520 4.470 0.000 0.000 0.221 255 S C 0.618 175.254 174.600 0.060 0.000 1.031 255 S CA 0.069 58.294 58.200 0.041 0.000 0.982 255 S CB -0.519 62.706 63.200 0.042 0.000 0.853 255 S HN 0.335 nan 8.310 nan 0.000 0.458 256 L N 3.487 124.759 121.223 0.082 0.000 2.678 256 L HA 0.014 4.354 4.340 0.000 0.000 0.285 256 L C -1.621 175.336 176.870 0.144 0.000 1.233 256 L CA -0.403 54.520 54.840 0.138 0.000 0.920 256 L CB -0.400 41.770 42.059 0.184 0.000 1.176 256 L HN 0.169 nan 8.230 nan 0.000 0.495 257 P HA 0.205 nan 4.420 nan 0.000 0.329 257 P C -1.027 176.422 177.300 0.249 0.000 1.319 257 P CA -0.502 62.692 63.100 0.157 0.000 0.742 257 P CB 0.497 32.270 31.700 0.121 0.000 1.564 258 D N -0.807 119.727 120.400 0.224 0.000 2.278 258 D HA 0.404 5.045 4.640 0.000 0.000 0.245 258 D C -0.542 175.918 176.300 0.268 0.000 1.052 258 D CA -0.412 53.763 54.000 0.292 0.000 0.834 258 D CB 0.548 41.469 40.800 0.203 0.000 1.194 258 D HN 0.170 nan 8.370 nan 0.000 0.481 259 I N 2.941 123.727 120.570 0.360 0.000 2.352 259 I HA 0.296 4.466 4.170 0.000 0.000 0.290 259 I C -1.190 175.113 176.117 0.310 0.000 1.036 259 I CA -0.160 61.285 61.300 0.241 0.000 1.336 259 I CB 0.402 38.563 38.000 0.269 0.000 1.407 259 I HN 0.003 nan 8.210 nan 0.000 0.497 260 V N 8.148 128.152 119.914 0.151 0.000 2.555 260 V HA 0.436 4.556 4.120 0.000 0.000 0.302 260 V C -0.548 175.580 176.094 0.057 0.000 1.038 260 V CA -0.491 61.946 62.300 0.227 0.000 0.887 260 V CB 1.623 33.532 31.823 0.143 0.000 0.991 260 V HN 0.512 nan 8.190 nan 0.000 0.434 261 F N 1.482 121.509 119.950 0.128 0.000 2.444 261 F HA 0.492 5.019 4.527 0.000 0.000 0.342 261 F C 0.673 176.529 175.800 0.093 0.000 1.121 261 F CA -0.431 57.598 58.000 0.048 0.000 0.997 261 F CB 1.998 41.013 39.000 0.025 0.000 1.130 261 F HN 0.337 nan 8.300 nan 0.000 0.454 262 T N 5.678 120.307 114.554 0.125 0.000 2.756 262 T HA 0.574 4.924 4.350 0.000 0.000 0.290 262 T C -0.236 174.519 174.700 0.091 0.000 0.985 262 T CA -0.354 61.827 62.100 0.136 0.000 0.955 262 T CB 0.236 69.132 68.868 0.047 0.000 0.930 262 T HN 0.293 nan 8.240 nan 0.000 0.451 263 I N 3.535 124.203 120.570 0.164 0.000 2.389 263 I HA 0.371 4.541 4.170 0.000 0.000 0.288 263 I C 0.610 176.791 176.117 0.107 0.000 0.999 263 I CA -0.870 60.453 61.300 0.038 0.000 1.129 263 I CB 1.298 39.186 38.000 -0.187 0.000 1.288 263 I HN 0.490 nan 8.210 nan 0.000 0.444 264 N N 4.571 123.303 118.700 0.053 0.000 2.725 264 N HA -0.202 4.538 4.740 0.000 0.000 0.249 264 N C 0.969 176.520 175.510 0.069 0.000 1.103 264 N CA 1.417 54.504 53.050 0.061 0.000 0.707 264 N CB -0.647 37.886 38.487 0.077 0.000 1.043 264 N HN 1.204 nan 8.380 nan 0.000 0.553 265 G N -2.794 106.044 108.800 0.063 0.000 2.234 265 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 265 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 265 G C 0.097 175.034 174.900 0.061 0.000 0.987 265 G CA 0.452 45.583 45.100 0.050 0.000 0.625 265 G HN 0.657 nan 8.290 nan 0.000 0.532 266 V N 2.127 122.102 119.914 0.102 0.000 2.530 266 V HA 0.348 4.468 4.120 0.000 0.000 0.282 266 V C 0.824 176.954 176.094 0.060 0.000 1.048 266 V CA -0.280 62.045 62.300 0.041 0.000 0.997 266 V CB 1.604 33.431 31.823 0.007 0.000 0.987 266 V HN 0.425 nan 8.190 nan 0.000 0.477 267 Q N 3.117 122.892 119.800 -0.042 0.000 2.304 267 Q HA 0.320 4.660 4.340 0.000 0.000 0.260 267 Q C -1.514 174.409 176.000 -0.128 0.000 0.965 267 Q CA 0.027 55.843 55.803 0.021 0.000 0.898 267 Q CB 1.014 29.760 28.738 0.014 0.000 1.196 267 Q HN 0.709 nan 8.270 nan 0.000 0.402 268 Y N 2.987 123.335 120.300 0.080 0.000 2.681 268 Y HA 0.258 4.809 4.550 0.000 0.000 0.347 268 Y C -2.126 173.927 175.900 0.256 0.000 1.029 268 Y CA -2.389 55.741 58.100 0.051 0.000 1.279 268 Y CB 1.076 39.470 38.460 -0.110 0.000 1.096 268 Y HN 0.508 nan 8.280 nan 0.000 0.580 269 P HA 0.160 nan 4.420 nan 0.000 0.274 269 P C -0.532 177.033 177.300 0.442 0.000 1.231 269 P CA -0.114 63.211 63.100 0.376 0.000 0.790 269 P CB 1.565 33.413 31.700 0.247 0.000 0.951 270 L N 1.694 123.178 121.223 0.435 0.000 2.353 270 L HA 0.238 4.579 4.340 0.000 0.000 0.270 270 L C 0.546 177.644 176.870 0.378 0.000 1.003 270 L CA -0.570 54.518 54.840 0.414 0.000 0.862 270 L CB 1.448 43.828 42.059 0.535 0.000 1.221 270 L HN 0.428 nan 8.230 nan 0.000 0.430 271 S N 4.714 120.526 115.700 0.187 0.000 2.564 271 S HA 0.270 4.740 4.470 0.000 0.000 0.278 271 S C -1.540 172.980 174.600 -0.134 0.000 1.333 271 S CA -0.912 57.328 58.200 0.066 0.000 1.048 271 S CB 1.250 64.451 63.200 0.001 0.000 0.900 271 S HN 0.406 nan 8.310 nan 0.000 0.505 272 P HA -0.038 nan 4.420 nan 0.000 0.219 272 P C 1.207 178.204 177.300 -0.506 0.000 1.146 272 P CA 1.019 63.572 63.100 -0.910 0.000 0.808 272 P CB -0.110 31.301 31.700 -0.481 0.000 0.779 273 S N -1.303 114.245 115.700 -0.254 0.000 2.500 273 S HA -0.009 4.461 4.470 0.000 0.000 0.239 273 S C 1.761 176.277 174.600 -0.140 0.000 0.989 273 S CA 1.185 59.290 58.200 -0.158 0.000 0.951 273 S CB -0.501 62.639 63.200 -0.100 0.000 0.759 273 S HN 0.213 nan 8.310 nan 0.000 0.523 274 A N 0.688 123.410 122.820 -0.162 0.000 1.969 274 A HA 0.228 4.548 4.320 0.000 0.000 0.205 274 A C 1.742 179.292 177.584 -0.055 0.000 1.364 274 A CA 0.231 52.217 52.037 -0.084 0.000 0.756 274 A CB -0.715 18.263 19.000 -0.037 0.000 0.988 274 A HN 0.633 nan 8.150 nan 0.000 0.490 275 Y N -0.770 119.501 120.300 -0.047 0.000 2.561 275 Y HA 0.488 5.038 4.550 0.000 0.000 0.291 275 Y C 0.169 175.987 175.900 -0.136 0.000 1.141 275 Y CA -0.120 57.885 58.100 -0.159 0.000 1.303 275 Y CB -0.271 38.083 38.460 -0.177 0.000 1.015 275 Y HN 0.064 nan 8.280 nan 0.000 0.547 276 I N 2.446 122.950 120.570 -0.110 0.000 2.355 276 I HA 0.210 4.380 4.170 0.000 0.000 0.288 276 I C -1.052 175.045 176.117 -0.032 0.000 0.999 276 I CA -0.894 60.395 61.300 -0.018 0.000 1.163 276 I CB 1.338 39.296 38.000 -0.070 0.000 1.316 276 I HN 0.023 nan 8.210 nan 0.000 0.454 277 L N 6.617 127.841 121.223 0.001 0.000 2.418 277 L HA 0.441 4.782 4.340 0.000 0.000 0.265 277 L C 0.044 176.908 176.870 -0.010 0.000 1.143 277 L CA 0.230 55.065 54.840 -0.010 0.000 0.809 277 L CB 0.822 42.881 42.059 -0.000 0.000 1.124 277 L HN 0.637 nan 8.230 nan 0.000 0.456 278 Q N 0.564 120.352 119.800 -0.021 0.000 2.438 278 Q HA 0.466 4.806 4.340 0.000 0.000 0.272 278 Q C -1.998 173.986 176.000 -0.025 0.000 0.994 278 Q CA -0.850 54.942 55.803 -0.018 0.000 0.887 278 Q CB 1.848 30.574 28.738 -0.021 0.000 1.432 278 Q HN 0.518 nan 8.270 nan 0.000 0.392 279 D N 1.843 122.230 120.400 -0.022 0.000 2.185 279 D HA 0.168 4.808 4.640 0.000 0.000 0.247 279 D C -0.288 176.000 176.300 -0.020 0.000 1.027 279 D CA -0.330 53.654 54.000 -0.027 0.000 0.861 279 D CB 1.456 42.239 40.800 -0.029 0.000 1.202 279 D HN 0.514 nan 8.370 nan 0.000 0.453 280 D N 0.787 121.175 120.400 -0.020 0.000 2.404 280 D HA -0.091 4.549 4.640 0.000 0.000 0.256 280 D C -0.023 176.270 176.300 -0.011 0.000 1.189 280 D CA 0.836 54.827 54.000 -0.015 0.000 0.965 280 D CB 0.256 41.047 40.800 -0.015 0.000 0.901 280 D HN 0.369 nan 8.370 nan 0.000 0.517 281 D N -1.635 118.758 120.400 -0.010 0.000 2.504 281 D HA 0.082 4.722 4.640 0.000 0.000 0.276 281 D C -0.204 176.094 176.300 -0.003 0.000 1.073 281 D CA 0.254 54.250 54.000 -0.006 0.000 0.905 281 D CB 0.851 41.647 40.800 -0.007 0.000 1.350 281 D HN -0.098 nan 8.370 nan 0.000 0.496 282 S N -0.293 115.405 115.700 -0.003 0.000 2.570 282 S HA 0.216 4.687 4.470 0.000 0.000 0.286 282 S C -1.094 173.509 174.600 0.004 0.000 1.143 282 S CA -0.665 57.537 58.200 0.003 0.000 0.921 282 S CB 1.675 64.880 63.200 0.008 0.000 1.108 282 S HN 0.121 nan 8.310 nan 0.000 0.456 283 c N 3.265 121.872 118.600 0.011 0.000 2.415 283 c HA 0.749 5.319 4.570 0.000 0.000 0.369 283 c C 0.952 175.063 174.090 0.034 0.000 1.279 283 c CA 0.014 56.354 56.329 0.018 0.000 1.886 283 c CB -0.149 42.373 42.510 0.019 0.000 2.468 283 c HN 0.887 nan 8.230 nan 0.000 0.553 284 T N 1.757 116.334 114.554 0.039 0.000 2.927 284 T HA 0.456 4.806 4.350 0.000 0.000 0.286 284 T C -0.281 174.470 174.700 0.085 0.000 1.040 284 T CA -0.446 61.688 62.100 0.058 0.000 1.010 284 T CB 1.589 70.484 68.868 0.045 0.000 1.177 284 T HN 0.627 nan 8.240 nan 0.000 0.546 285 S N -0.569 115.198 115.700 0.111 0.000 2.508 285 S HA 0.520 4.990 4.470 0.000 0.000 0.284 285 S C 1.167 175.821 174.600 0.089 0.000 1.192 285 S CA -0.481 57.815 58.200 0.160 0.000 1.070 285 S CB 0.616 63.951 63.200 0.226 0.000 1.004 285 S HN 0.904 nan 8.310 nan 0.000 0.493 286 G N 3.272 112.068 108.800 -0.007 0.000 3.141 286 G HA2 0.234 4.195 3.960 0.000 0.000 0.218 286 G HA3 0.234 4.195 3.960 0.000 0.000 0.218 286 G C -0.172 174.631 174.900 -0.162 0.000 1.170 286 G CA -0.317 44.724 45.100 -0.099 0.000 0.769 286 G HN 0.621 nan 8.290 nan 0.000 0.546 287 F N 0.475 120.502 119.950 0.129 0.000 2.408 287 F HA 0.482 5.009 4.527 0.000 0.000 0.344 287 F C 0.439 176.279 175.800 0.065 0.000 1.112 287 F CA -0.895 57.168 58.000 0.105 0.000 1.096 287 F CB 1.717 40.770 39.000 0.089 0.000 1.129 287 F HN 0.040 nan 8.300 nan 0.000 0.486 288 E N 2.215 122.554 120.200 0.232 0.000 2.272 288 E HA 0.555 4.905 4.350 0.000 0.000 0.269 288 E C -0.705 175.918 176.600 0.037 0.000 0.877 288 E CA -0.880 55.587 56.400 0.112 0.000 0.755 288 E CB 1.816 31.564 29.700 0.081 0.000 1.192 288 E HN 0.728 nan 8.360 nan 0.000 0.422 289 G N 3.709 112.508 108.800 -0.002 0.000 2.339 289 G HA2 0.491 4.451 3.960 0.000 0.000 0.287 289 G HA3 0.491 4.451 3.960 0.000 0.000 0.287 289 G C -0.597 174.258 174.900 -0.074 0.000 1.163 289 G CA -0.481 44.574 45.100 -0.075 0.000 0.872 289 G HN 0.548 nan 8.290 nan 0.000 0.464 290 M N 2.917 122.444 119.600 -0.121 0.000 2.284 290 M HA 0.219 4.699 4.480 0.000 0.000 0.229 290 M C -1.791 174.429 176.300 -0.133 0.000 0.984 290 M CA -0.589 54.652 55.300 -0.098 0.000 1.016 290 M CB 1.245 33.805 32.600 -0.068 0.000 2.379 290 M HN 0.380 nan 8.290 nan 0.000 0.459 291 D N 3.520 123.854 120.400 -0.110 0.000 2.346 291 D HA 0.266 4.906 4.640 0.000 0.000 0.260 291 D C -0.504 175.747 176.300 -0.081 0.000 1.252 291 D CA 0.466 54.401 54.000 -0.109 0.000 0.895 291 D CB 0.943 41.694 40.800 -0.081 0.000 1.097 291 D HN 0.333 nan 8.370 nan 0.000 0.489 292 V N 5.183 125.043 119.914 -0.091 0.000 2.266 292 V HA 0.280 4.400 4.120 0.000 0.000 0.266 292 V C -2.129 173.938 176.094 -0.044 0.000 1.036 292 V CA -1.687 60.575 62.300 -0.063 0.000 0.828 292 V CB 0.562 32.336 31.823 -0.082 0.000 1.081 292 V HN 0.422 nan 8.190 nan 0.000 0.449 293 P HA 0.448 nan 4.420 nan 0.000 0.272 293 P C -0.051 177.255 177.300 0.010 0.000 1.223 293 P CA 0.306 63.400 63.100 -0.009 0.000 0.784 293 P CB 1.078 32.773 31.700 -0.008 0.000 0.923 294 T N 0.034 114.599 114.554 0.018 0.000 2.802 294 T HA 0.162 4.512 4.350 0.000 0.000 0.311 294 T C 1.112 175.828 174.700 0.027 0.000 1.405 294 T CA -0.270 61.851 62.100 0.036 0.000 1.016 294 T CB 1.073 69.973 68.868 0.054 0.000 1.352 294 T HN 0.169 nan 8.240 nan 0.000 0.498 295 S N 0.543 116.259 115.700 0.027 0.000 2.374 295 S HA -0.117 4.354 4.470 0.000 0.000 0.227 295 S C 2.161 176.771 174.600 0.018 0.000 1.037 295 S CA 2.217 60.426 58.200 0.017 0.000 1.024 295 S CB -0.266 62.941 63.200 0.011 0.000 0.861 295 S HN 0.612 nan 8.310 nan 0.000 0.456 296 S N -0.218 115.497 115.700 0.025 0.000 2.402 296 S HA 0.292 4.762 4.470 0.000 0.000 0.229 296 S C 0.956 175.573 174.600 0.029 0.000 1.021 296 S CA 0.799 59.014 58.200 0.025 0.000 0.974 296 S CB -0.145 63.073 63.200 0.031 0.000 0.800 296 S HN 0.867 nan 8.310 nan 0.000 0.484 297 G N 0.361 109.179 108.800 0.030 0.000 2.320 297 G HA2 0.047 4.007 3.960 0.000 0.000 0.274 297 G HA3 0.047 4.007 3.960 0.000 0.000 0.274 297 G C -1.549 173.367 174.900 0.027 0.000 1.324 297 G CA -0.907 44.211 45.100 0.030 0.000 0.957 297 G HN 0.130 nan 8.290 nan 0.000 0.481 298 E N -0.000 120.216 120.200 0.027 0.000 2.166 298 E HA 0.469 4.819 4.350 0.000 0.000 0.279 298 E C -0.027 176.585 176.600 0.020 0.000 1.095 298 E CA -0.474 55.922 56.400 -0.007 0.000 0.888 298 E CB 0.509 30.186 29.700 -0.038 0.000 1.041 298 E HN 0.386 nan 8.360 nan 0.000 0.414 299 L N 5.066 126.282 121.223 -0.012 0.000 2.416 299 L HA 0.190 4.530 4.340 0.000 0.000 0.272 299 L C -0.841 176.019 176.870 -0.018 0.000 1.161 299 L CA 0.507 55.358 54.840 0.018 0.000 0.845 299 L CB 0.307 42.330 42.059 -0.060 0.000 1.119 299 L HN 0.582 nan 8.230 nan 0.000 0.464 300 W N 5.521 126.798 121.300 -0.038 0.000 2.349 300 W HA 0.561 5.221 4.660 0.000 0.000 0.309 300 W C -0.465 176.029 176.519 -0.042 0.000 1.083 300 W CA -0.192 57.144 57.345 -0.015 0.000 1.224 300 W CB 0.822 30.289 29.460 0.011 0.000 1.256 300 W HN 0.230 nan 8.180 nan 0.000 0.461 301 I N 4.835 125.492 120.570 0.145 0.000 2.354 301 I HA 0.224 4.394 4.170 0.000 0.000 0.292 301 I C -0.136 176.006 176.117 0.041 0.000 0.989 301 I CA -0.751 60.583 61.300 0.057 0.000 1.188 301 I CB 0.855 38.863 38.000 0.013 0.000 1.342 301 I HN 0.099 nan 8.210 nan 0.000 0.457 302 L N 6.882 128.078 121.223 -0.045 0.000 2.358 302 L HA 0.382 4.722 4.340 0.000 0.000 0.274 302 L C 1.040 177.919 176.870 0.015 0.000 1.136 302 L CA -0.337 54.413 54.840 -0.150 0.000 0.970 302 L CB -0.278 41.476 42.059 -0.509 0.000 1.314 302 L HN 0.758 nan 8.230 nan 0.000 0.427 303 G N 0.801 109.637 108.800 0.060 0.000 2.516 303 G HA2 0.020 3.981 3.960 0.000 0.000 0.276 303 G HA3 0.020 3.981 3.960 0.000 0.000 0.276 303 G C 0.559 175.516 174.900 0.096 0.000 1.390 303 G CA -0.354 44.794 45.100 0.081 0.000 1.050 303 G HN 0.542 nan 8.290 nan 0.000 0.519 304 D N -1.026 119.418 120.400 0.073 0.000 2.221 304 D HA -0.134 4.507 4.640 0.000 0.000 0.204 304 D C 2.637 178.961 176.300 0.041 0.000 0.982 304 D CA 0.635 54.657 54.000 0.037 0.000 0.857 304 D CB -0.174 40.694 40.800 0.113 0.000 0.934 304 D HN 0.068 nan 8.370 nan 0.000 0.475 305 V N 0.695 120.647 119.914 0.064 0.000 2.295 305 V HA -0.231 3.889 4.120 0.000 0.000 0.246 305 V C 2.118 178.253 176.094 0.068 0.000 1.049 305 V CA 1.348 63.674 62.300 0.043 0.000 1.024 305 V CB -0.531 31.300 31.823 0.014 0.000 0.648 305 V HN 0.098 nan 8.190 nan 0.000 0.447 306 F N 0.285 120.203 119.950 -0.054 0.000 2.187 306 F HA -0.032 4.496 4.527 0.000 0.000 0.295 306 F C 2.118 177.938 175.800 0.033 0.000 1.091 306 F CA 1.469 59.451 58.000 -0.030 0.000 1.308 306 F CB -0.115 38.790 39.000 -0.158 0.000 1.030 306 F HN 0.021 nan 8.300 nan 0.000 0.487 307 I N 0.079 120.704 120.570 0.092 0.000 2.361 307 I HA -0.259 3.912 4.170 0.000 0.000 0.251 307 I C 2.425 178.440 176.117 -0.169 0.000 1.133 307 I CA 1.079 62.349 61.300 -0.049 0.000 1.413 307 I CB -0.559 37.425 38.000 -0.026 0.000 1.073 307 I HN 0.088 nan 8.210 nan 0.000 0.424 308 R N 0.488 120.883 120.500 -0.175 0.000 2.159 308 R HA -0.163 4.178 4.340 0.000 0.000 0.237 308 R C 2.068 178.249 176.300 -0.198 0.000 1.131 308 R CA 1.108 57.083 56.100 -0.207 0.000 0.982 308 R CB 0.028 30.250 30.300 -0.131 0.000 0.868 308 R HN 0.450 nan 8.270 nan 0.000 0.453 309 Q N -1.360 118.272 119.800 -0.281 0.000 2.396 309 Q HA 0.052 4.392 4.340 0.000 0.000 0.209 309 Q C -0.338 175.199 176.000 -0.772 0.000 0.906 309 Q CA 0.692 56.193 55.803 -0.503 0.000 0.927 309 Q CB 0.729 29.094 28.738 -0.622 0.000 1.069 309 Q HN 0.317 nan 8.270 nan 0.000 0.523 310 Y N -0.257 119.881 120.300 -0.270 0.000 2.329 310 Y HA 0.237 4.788 4.550 0.000 0.000 0.328 310 Y C -0.820 175.001 175.900 -0.131 0.000 0.992 310 Y CA -1.513 56.447 58.100 -0.234 0.000 1.151 310 Y CB 1.128 39.294 38.460 -0.490 0.000 1.150 310 Y HN -0.043 nan 8.280 nan 0.000 0.450 311 Y N 3.725 124.024 120.300 -0.002 0.000 2.537 311 Y HA 0.254 4.804 4.550 0.000 0.000 0.339 311 Y C -0.144 175.649 175.900 -0.179 0.000 1.066 311 Y CA 0.022 58.105 58.100 -0.028 0.000 1.357 311 Y CB 0.449 38.960 38.460 0.084 0.000 1.175 311 Y HN 0.560 nan 8.280 nan 0.000 0.525 312 T N 6.425 120.599 114.554 -0.634 0.000 2.794 312 T HA 0.509 4.860 4.350 0.000 0.000 0.280 312 T C -0.837 173.272 174.700 -0.986 0.000 0.987 312 T CA -0.711 60.936 62.100 -0.756 0.000 0.993 312 T CB 1.314 69.801 68.868 -0.636 0.000 0.939 312 T HN 0.404 nan 8.240 nan 0.000 0.449 313 V N 3.807 123.135 119.914 -0.975 0.000 2.417 313 V HA 0.458 4.578 4.120 0.000 0.000 0.291 313 V C -0.980 174.546 176.094 -0.947 0.000 1.024 313 V CA -0.837 61.015 62.300 -0.746 0.000 0.861 313 V CB 0.912 32.472 31.823 -0.438 0.000 0.985 313 V HN 0.828 nan 8.190 nan 0.000 0.436 314 F N 2.880 122.287 119.950 -0.904 0.000 2.293 314 F HA 0.379 4.906 4.527 0.000 0.000 0.370 314 F C 0.428 175.877 175.800 -0.587 0.000 1.090 314 F CA -0.615 56.662 58.000 -1.204 0.000 1.133 314 F CB 0.923 38.511 39.000 -2.353 0.000 1.360 314 F HN 0.387 nan 8.300 nan 0.000 0.489 315 D N 3.430 123.859 120.400 0.048 0.000 2.428 315 D HA 0.151 4.791 4.640 0.000 0.000 0.221 315 D C 1.176 177.622 176.300 0.244 0.000 1.123 315 D CA -0.095 53.994 54.000 0.147 0.000 0.869 315 D CB 0.713 41.583 40.800 0.118 0.000 1.032 315 D HN 0.361 nan 8.370 nan 0.000 0.506 316 R N 2.469 123.088 120.500 0.197 0.000 2.280 316 R HA 0.017 4.357 4.340 0.000 0.000 0.207 316 R C 1.477 177.767 176.300 -0.016 0.000 1.043 316 R CA 0.419 56.583 56.100 0.108 0.000 1.006 316 R CB -0.076 30.245 30.300 0.035 0.000 0.885 316 R HN 0.449 nan 8.270 nan 0.000 0.467 317 A N 1.527 124.305 122.820 -0.070 0.000 1.840 317 A HA -0.138 4.182 4.320 0.000 0.000 0.214 317 A C 1.353 178.929 177.584 -0.013 0.000 1.198 317 A CA 1.418 53.401 52.037 -0.091 0.000 0.608 317 A CB -0.334 18.595 19.000 -0.118 0.000 0.839 317 A HN 0.399 nan 8.150 nan 0.000 0.443 318 N N -0.249 118.450 118.700 -0.002 0.000 2.203 318 N HA 0.087 4.827 4.740 0.000 0.000 0.207 318 N C -0.691 174.867 175.510 0.079 0.000 1.130 318 N CA -0.026 53.029 53.050 0.010 0.000 0.861 318 N CB 0.263 38.713 38.487 -0.062 0.000 1.005 318 N HN 0.301 nan 8.380 nan 0.000 0.507 319 N N 1.560 120.350 118.700 0.149 0.000 2.667 319 N HA -0.183 4.557 4.740 0.000 0.000 0.263 319 N C -1.033 174.641 175.510 0.274 0.000 1.038 319 N CA 1.237 54.439 53.050 0.254 0.000 0.749 319 N CB -0.646 37.957 38.487 0.192 0.000 0.892 319 N HN 0.498 nan 8.380 nan 0.000 0.546 320 K N -0.517 120.081 120.400 0.330 0.000 2.482 320 K HA 0.622 4.942 4.320 0.000 0.000 0.257 320 K C -0.527 176.295 176.600 0.370 0.000 0.969 320 K CA -0.793 55.693 56.287 0.331 0.000 0.842 320 K CB 2.353 35.020 32.500 0.279 0.000 1.359 320 K HN -0.125 nan 8.250 nan 0.000 0.441 321 V N 1.234 121.286 119.914 0.231 0.000 2.384 321 V HA 0.463 4.583 4.120 0.000 0.000 0.287 321 V C 0.132 176.090 176.094 -0.227 0.000 1.020 321 V CA -0.695 61.530 62.300 -0.125 0.000 0.850 321 V CB 1.474 33.164 31.823 -0.222 0.000 0.987 321 V HN 0.907 nan 8.190 nan 0.000 0.436 322 G N 4.878 113.319 108.800 -0.600 0.000 2.379 322 G HA2 0.746 4.706 3.960 0.000 0.000 0.327 322 G HA3 0.746 4.706 3.960 0.000 0.000 0.327 322 G C -1.095 173.277 174.900 -0.881 0.000 1.145 322 G CA -0.470 43.868 45.100 -1.271 0.000 0.905 322 G HN 0.571 nan 8.290 nan 0.000 0.466 323 L N 0.780 121.630 121.223 -0.622 0.000 2.354 323 L HA 0.907 5.247 4.340 0.000 0.000 0.264 323 L C 0.064 176.807 176.870 -0.213 0.000 1.008 323 L CA -1.020 53.637 54.840 -0.305 0.000 0.819 323 L CB 2.481 44.496 42.059 -0.074 0.000 1.339 323 L HN 0.734 nan 8.230 nan 0.000 0.420 324 A N 1.660 124.460 122.820 -0.033 0.000 2.582 324 A HA 0.733 5.053 4.320 0.000 0.000 0.297 324 A C -2.988 174.726 177.584 0.216 0.000 1.059 324 A CA -1.097 50.956 52.037 0.027 0.000 0.705 324 A CB 1.518 20.376 19.000 -0.237 0.000 1.279 324 A HN 0.307 nan 8.150 nan 0.000 0.404 325 P HA 0.316 nan 4.420 nan 0.000 0.268 325 P C 0.584 177.906 177.300 0.036 0.000 1.204 325 P CA 0.141 63.246 63.100 0.009 0.000 0.768 325 P CB 0.464 32.153 31.700 -0.018 0.000 0.842 326 V N 0.556 120.455 119.914 -0.025 0.000 3.319 326 V HA 0.620 4.740 4.120 0.000 0.000 0.303 326 V C 0.401 176.498 176.094 0.004 0.000 1.094 326 V CA -0.519 61.825 62.300 0.074 0.000 1.106 326 V CB -0.269 31.651 31.823 0.161 0.000 1.099 326 V HN 0.698 nan 8.190 nan 0.000 0.476 327 A N 0.000 122.809 122.820 -0.019 0.000 2.254 327 A HA 0.000 4.320 4.320 0.000 0.000 0.244 327 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 327 A CB 0.000 18.905 19.000 -0.158 0.000 0.831 327 A HN 0.000 nan 8.150 nan 0.000 0.486