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 2nnv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IAKGERQSPV DIDTHTAKYD PSLKPLSVSY DATA SEQUENCE DQATSLRILN NGHAFNVEFD DSQDKAVLKG GPLDGTYRLI QFHFHWGSLD DATA SEQUENCE GQGSEHTVDK KKYAAELHLV HWNTXKYGDF GKAVQQPDGL AVLGIFLKVG DATA SEQUENCE SAKPGLQKVV DVLDSIKTKG KSADFTNFDP RGLLPESLDY WTYPGSLTTP DATA SEQUENCE PLLEXVTWIV LKEPISVSSE QVLKFRKLNF NGEGEPEELM VDNWRPAQPL DATA SEQUENCE KNRQIKASFK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.476 174.600 -0.207 0.000 1.055 2 S CA 0.000 58.076 58.200 -0.206 0.000 1.107 2 S CB 0.000 62.991 63.200 -0.349 0.000 0.593 3 H N 1.761 120.708 119.070 -0.205 0.000 2.803 3 H HA 0.288 4.817 4.556 -0.044 0.000 0.330 3 H C 0.074 175.256 175.328 -0.244 0.000 1.057 3 H CA -0.117 55.911 56.048 -0.034 0.000 1.458 3 H CB 0.387 30.266 29.762 0.196 0.000 1.470 3 H HN 0.546 nan 8.280 nan 0.000 0.560 4 H N 3.290 122.468 119.070 0.181 0.000 3.007 4 H HA -0.023 4.503 4.556 -0.050 0.000 0.251 4 H C 0.089 175.437 175.328 0.032 0.000 1.188 4 H CA -0.418 55.652 56.048 0.036 0.000 1.017 4 H CB 0.042 29.827 29.762 0.038 0.000 1.805 4 H HN 0.677 nan 8.280 nan 0.000 0.659 5 W N 1.131 122.498 121.300 0.113 0.000 2.126 5 W HA 0.551 5.210 4.660 -0.001 0.000 0.346 5 W C -0.267 176.253 176.519 0.002 0.000 1.279 5 W CA -0.122 57.231 57.345 0.012 0.000 1.259 5 W CB 0.496 29.750 29.460 -0.343 0.000 1.133 5 W HN 0.188 nan 8.180 nan 0.000 0.592 6 G N 0.912 109.848 108.800 0.227 0.000 2.694 6 G HA2 0.364 4.300 3.960 -0.040 0.000 0.246 6 G HA3 0.364 4.300 3.960 -0.040 0.000 0.246 6 G C -1.705 173.152 174.900 -0.073 0.000 1.205 6 G CA -0.637 44.398 45.100 -0.108 0.000 0.891 6 G HN 0.458 nan 8.290 nan 0.000 0.515 7 Y N 0.740 121.033 120.300 -0.011 0.000 2.626 7 Y HA 0.449 4.968 4.550 -0.052 0.000 0.248 7 Y C 1.549 177.388 175.900 -0.102 0.000 1.147 7 Y CA -0.184 57.904 58.100 -0.019 0.000 1.219 7 Y CB 1.050 39.495 38.460 -0.024 0.000 1.279 7 Y HN 0.653 nan 8.280 nan 0.000 0.541 8 G N 0.572 109.364 108.800 -0.013 0.000 0.000 8 G HA2 0.144 4.081 3.960 -0.040 0.000 0.000 8 G HA3 0.144 4.081 3.960 -0.040 0.000 0.000 8 G C 0.853 175.718 174.900 -0.058 0.000 0.000 8 G CA -0.506 44.580 45.100 -0.023 0.000 0.000 8 G HN 0.081 nan 8.290 nan 0.000 0.000 9 K N -0.611 119.699 120.400 -0.150 0.000 2.147 9 K HA -0.137 4.159 4.320 -0.040 0.000 0.205 9 K C 1.604 178.055 176.600 -0.249 0.000 1.049 9 K CA 1.634 57.756 56.287 -0.275 0.000 0.936 9 K CB -0.382 31.805 32.500 -0.520 0.000 0.722 9 K HN 0.677 nan 8.250 nan 0.000 0.446 10 H N 0.779 119.833 119.070 -0.026 0.000 2.563 10 H HA 0.072 4.603 4.556 -0.042 0.000 0.264 10 H C 0.741 175.784 175.328 -0.477 0.000 0.957 10 H CA 0.807 56.739 56.048 -0.193 0.000 1.173 10 H CB 0.177 29.865 29.762 -0.123 0.000 1.420 10 H HN 0.455 nan 8.280 nan 0.000 0.551 11 N N -0.557 118.062 118.700 -0.135 0.000 2.217 11 N HA 0.090 4.806 4.740 -0.040 0.000 0.239 11 N C 0.544 176.185 175.510 0.219 0.000 1.330 11 N CA 0.202 53.238 53.050 -0.023 0.000 0.838 11 N CB -0.096 38.419 38.487 0.047 0.000 1.287 11 N HN 0.155 nan 8.380 nan 0.000 0.498 12 G N 1.245 110.119 108.800 0.123 0.000 2.553 12 G HA2 0.329 4.265 3.960 -0.040 0.000 0.278 12 G HA3 0.329 4.265 3.960 -0.040 0.000 0.278 12 G C -1.512 172.993 174.900 -0.658 0.000 1.349 12 G CA -1.172 43.862 45.100 -0.110 0.000 1.037 12 G HN -0.094 nan 8.290 nan 0.000 0.508 13 P HA -0.114 nan 4.420 nan 0.000 0.217 13 P C 1.518 178.345 177.300 -0.788 0.000 1.148 13 P CA 1.095 63.161 63.100 -1.724 0.000 0.834 13 P CB 0.241 31.259 31.700 -1.136 0.000 0.783 14 E N -1.999 117.933 120.200 -0.446 0.000 2.418 14 E HA -0.127 4.199 4.350 -0.040 0.000 0.197 14 E C 1.549 178.060 176.600 -0.148 0.000 1.026 14 E CA 0.889 57.130 56.400 -0.264 0.000 0.862 14 E CB -0.603 28.926 29.700 -0.284 0.000 0.799 14 E HN 0.556 nan 8.360 nan 0.000 0.518 15 H N -1.919 117.130 119.070 -0.034 0.000 2.654 15 H HA 0.018 4.552 4.556 -0.038 0.000 0.264 15 H C 1.312 176.747 175.328 0.177 0.000 0.954 15 H CA 0.020 56.118 56.048 0.083 0.000 1.199 15 H CB 0.174 29.997 29.762 0.101 0.000 1.446 15 H HN 0.200 nan 8.280 nan 0.000 0.516 16 W N 1.964 123.357 121.300 0.155 0.000 2.350 16 W HA -0.152 4.485 4.660 -0.038 0.000 0.289 16 W C 2.432 179.031 176.519 0.134 0.000 1.215 16 W CA 1.432 58.856 57.345 0.132 0.000 1.236 16 W CB -1.238 28.216 29.460 -0.011 0.000 1.130 16 W HN 0.576 nan 8.180 nan 0.000 0.541 17 H N -0.811 118.424 119.070 0.275 0.000 2.489 17 H HA -0.036 4.496 4.556 -0.039 0.000 0.295 17 H C 1.774 177.163 175.328 0.102 0.000 1.082 17 H CA 1.810 57.957 56.048 0.164 0.000 1.295 17 H CB -0.634 29.177 29.762 0.082 0.000 1.380 17 H HN 0.035 nan 8.280 nan 0.000 0.548 18 K N 0.052 120.094 120.400 -0.597 0.000 2.211 18 K HA -0.084 4.212 4.320 -0.040 0.000 0.203 18 K C 0.871 177.341 176.600 -0.216 0.000 1.050 18 K CA 1.413 57.467 56.287 -0.389 0.000 0.945 18 K CB 0.239 32.543 32.500 -0.327 0.000 0.732 18 K HN 0.550 nan 8.250 nan 0.000 0.451 19 D N -1.064 119.196 120.400 -0.234 0.000 2.449 19 D HA 0.062 4.679 4.640 -0.040 0.000 0.210 19 D C -0.471 175.250 176.300 -0.965 0.000 1.094 19 D CA 0.364 54.034 54.000 -0.551 0.000 0.846 19 D CB 0.638 41.055 40.800 -0.638 0.000 1.003 19 D HN 0.040 nan 8.370 nan 0.000 0.504 20 F N 1.222 121.124 119.950 -0.079 0.000 2.622 20 F HA 0.263 4.766 4.527 -0.040 0.000 0.338 20 F C -1.840 173.957 175.800 -0.004 0.000 1.334 20 F CA -1.766 56.183 58.000 -0.085 0.000 1.179 20 F CB 1.638 40.528 39.000 -0.182 0.000 1.471 20 F HN -0.232 nan 8.300 nan 0.000 0.576 21 P HA -0.177 nan 4.420 nan 0.000 0.221 21 P C 1.863 179.232 177.300 0.114 0.000 1.145 21 P CA 1.011 64.176 63.100 0.109 0.000 0.795 21 P CB 0.586 32.319 31.700 0.055 0.000 0.775 22 I N 0.351 120.984 120.570 0.105 0.000 3.010 22 I HA -0.130 4.017 4.170 -0.040 0.000 0.271 22 I C 2.097 178.273 176.117 0.099 0.000 1.293 22 I CA 0.284 61.635 61.300 0.086 0.000 1.452 22 I CB -0.995 37.047 38.000 0.070 0.000 1.082 22 I HN -0.139 nan 8.210 nan 0.000 0.484 23 A N -0.128 122.778 122.820 0.142 0.000 2.032 23 A HA -0.222 4.074 4.320 -0.040 0.000 0.221 23 A C 2.103 179.746 177.584 0.098 0.000 1.165 23 A CA 1.557 53.684 52.037 0.151 0.000 0.645 23 A CB -0.502 18.646 19.000 0.245 0.000 0.807 23 A HN 0.501 nan 8.150 nan 0.000 0.453 24 K N -0.108 120.338 120.400 0.077 0.000 2.493 24 K HA 0.216 4.512 4.320 -0.040 0.000 0.207 24 K C 0.922 177.541 176.600 0.032 0.000 1.033 24 K CA 0.095 56.401 56.287 0.030 0.000 1.161 24 K CB 0.408 32.909 32.500 0.001 0.000 0.873 24 K HN 0.410 nan 8.250 nan 0.000 0.491 25 G N 0.844 109.673 108.800 0.048 0.000 2.588 25 G HA2 -0.020 3.916 3.960 -0.040 0.000 0.278 25 G HA3 -0.020 3.916 3.960 -0.040 0.000 0.278 25 G C 0.499 175.425 174.900 0.045 0.000 1.307 25 G CA -0.346 44.781 45.100 0.046 0.000 1.016 25 G HN 0.081 nan 8.290 nan 0.000 0.503 26 E N -0.649 119.580 120.200 0.048 0.000 2.478 26 E HA 0.004 4.331 4.350 -0.040 0.000 0.194 26 E C 1.140 177.783 176.600 0.071 0.000 1.045 26 E CA 0.250 56.679 56.400 0.050 0.000 0.868 26 E CB 0.327 30.053 29.700 0.044 0.000 0.885 26 E HN 0.638 nan 8.360 nan 0.000 0.505 27 R N 0.287 120.840 120.500 0.089 0.000 2.638 27 R HA 0.258 4.575 4.340 -0.040 0.000 0.269 27 R C -0.162 176.234 176.300 0.160 0.000 1.393 27 R CA -0.415 55.766 56.100 0.135 0.000 1.531 27 R CB 0.283 30.666 30.300 0.137 0.000 1.327 27 R HN -0.239 nan 8.270 nan 0.000 0.709 28 Q N 0.861 120.739 119.800 0.131 0.000 2.306 28 Q HA 0.410 4.727 4.340 -0.040 0.000 0.241 28 Q C -0.416 175.673 176.000 0.148 0.000 0.948 28 Q CA -0.142 55.737 55.803 0.127 0.000 0.886 28 Q CB 2.075 30.863 28.738 0.082 0.000 1.227 28 Q HN 0.360 nan 8.270 nan 0.000 0.457 29 S N 1.806 117.585 115.700 0.131 0.000 2.599 29 S HA 0.644 5.090 4.470 -0.040 0.000 0.294 29 S C -2.349 172.210 174.600 -0.068 0.000 1.094 29 S CA -1.129 57.088 58.200 0.027 0.000 0.931 29 S CB 2.060 65.277 63.200 0.027 0.000 1.093 29 S HN 0.448 nan 8.310 nan 0.000 0.488 30 P HA 0.453 nan 4.420 nan 0.000 0.289 30 P C -0.938 176.173 177.300 -0.315 0.000 1.299 30 P CA -0.392 62.342 63.100 -0.610 0.000 0.766 30 P CB 0.481 31.643 31.700 -0.896 0.000 1.226 31 V N -4.398 115.324 119.914 -0.321 0.000 3.130 31 V HA 0.538 4.634 4.120 -0.040 0.000 0.310 31 V C -0.741 175.272 176.094 -0.134 0.000 1.158 31 V CA -1.125 61.042 62.300 -0.221 0.000 1.029 31 V CB 1.461 33.061 31.823 -0.372 0.000 1.057 31 V HN 0.412 nan 8.190 nan 0.000 0.436 32 D N 1.212 121.535 120.400 -0.127 0.000 2.351 32 D HA 0.397 5.013 4.640 -0.040 0.000 0.251 32 D C -0.267 175.929 176.300 -0.173 0.000 1.137 32 D CA -0.031 53.903 54.000 -0.110 0.000 0.879 32 D CB 0.790 41.534 40.800 -0.094 0.000 1.181 32 D HN 0.633 nan 8.370 nan 0.000 0.448 33 I N 3.703 124.149 120.570 -0.206 0.000 2.287 33 I HA 0.112 4.258 4.170 -0.040 0.000 0.290 33 I C 0.251 176.167 176.117 -0.334 0.000 1.069 33 I CA -0.446 60.634 61.300 -0.367 0.000 1.237 33 I CB 0.772 38.393 38.000 -0.632 0.000 1.418 33 I HN 0.350 nan 8.210 nan 0.000 0.481 34 D N 5.659 125.920 120.400 -0.232 0.000 2.365 34 D HA 0.018 4.634 4.640 -0.040 0.000 0.237 34 D C 1.409 177.622 176.300 -0.145 0.000 1.190 34 D CA -0.067 53.853 54.000 -0.133 0.000 0.867 34 D CB 1.332 42.096 40.800 -0.060 0.000 1.050 34 D HN 0.654 nan 8.370 nan 0.000 0.491 35 T N 1.191 115.644 114.554 -0.168 0.000 2.962 35 T HA -0.157 4.169 4.350 -0.040 0.000 0.270 35 T C 1.389 176.001 174.700 -0.146 0.000 1.088 35 T CA 1.117 63.135 62.100 -0.137 0.000 1.127 35 T CB -0.291 68.526 68.868 -0.084 0.000 0.883 35 T HN 0.480 nan 8.240 nan 0.000 0.493 36 H N 0.312 119.406 119.070 0.039 0.000 2.482 36 H HA 0.195 4.728 4.556 -0.040 0.000 0.286 36 H C 2.277 177.619 175.328 0.023 0.000 1.017 36 H CA 1.410 57.480 56.048 0.038 0.000 1.322 36 H CB 0.104 29.879 29.762 0.022 0.000 1.426 36 H HN 0.336 nan 8.280 nan 0.000 0.546 37 T N -0.022 114.587 114.554 0.093 0.000 3.054 37 T HA 0.215 4.541 4.350 -0.040 0.000 0.259 37 T C 1.095 175.815 174.700 0.034 0.000 1.092 37 T CA 0.412 62.542 62.100 0.050 0.000 1.121 37 T CB -0.113 68.768 68.868 0.022 0.000 0.912 37 T HN 0.361 nan 8.240 nan 0.000 0.489 38 A N 2.062 124.899 122.820 0.029 0.000 2.511 38 A HA 0.359 4.655 4.320 -0.040 0.000 0.242 38 A C 0.297 177.916 177.584 0.059 0.000 1.069 38 A CA 0.083 52.158 52.037 0.063 0.000 0.763 38 A CB 0.078 19.163 19.000 0.143 0.000 1.001 38 A HN 0.331 nan 8.150 nan 0.000 0.498 39 K N 2.021 122.450 120.400 0.049 0.000 2.221 39 K HA 0.346 4.642 4.320 -0.040 0.000 0.258 39 K C -0.947 175.657 176.600 0.007 0.000 0.944 39 K CA -0.687 55.617 56.287 0.028 0.000 0.823 39 K CB 0.823 33.334 32.500 0.018 0.000 1.113 39 K HN 0.664 nan 8.250 nan 0.000 0.431 40 Y N 3.021 123.239 120.300 -0.138 0.000 2.717 40 Y HA -0.036 4.490 4.550 -0.040 0.000 0.330 40 Y C -0.483 175.354 175.900 -0.105 0.000 1.217 40 Y CA 0.312 58.303 58.100 -0.183 0.000 1.506 40 Y CB 0.416 38.772 38.460 -0.174 0.000 1.268 40 Y HN 0.545 nan 8.280 nan 0.000 0.561 41 D N 8.616 128.621 120.400 -0.659 0.000 2.453 41 D HA 0.310 4.927 4.640 -0.040 0.000 0.238 41 D C -2.197 173.592 176.300 -0.851 0.000 1.088 41 D CA -2.476 51.166 54.000 -0.597 0.000 0.854 41 D CB 1.720 42.367 40.800 -0.256 0.000 1.076 41 D HN 0.321 nan 8.370 nan 0.000 0.533 42 P HA -0.082 nan 4.420 nan 0.000 0.228 42 P C 1.111 178.280 177.300 -0.218 0.000 1.151 42 P CA 0.681 63.496 63.100 -0.474 0.000 0.770 42 P CB 0.188 31.739 31.700 -0.248 0.000 0.786 43 S N -1.488 114.097 115.700 -0.192 0.000 2.496 43 S HA 0.021 4.468 4.470 -0.040 0.000 0.224 43 S C 0.832 175.398 174.600 -0.058 0.000 0.996 43 S CA -0.046 58.099 58.200 -0.092 0.000 0.927 43 S CB -1.137 62.022 63.200 -0.068 0.000 0.774 43 S HN 0.037 nan 8.310 nan 0.000 0.524 44 L N 2.470 123.650 121.223 -0.071 0.000 2.499 44 L HA 0.183 4.499 4.340 -0.040 0.000 0.273 44 L C 0.410 177.295 176.870 0.026 0.000 1.195 44 L CA -0.123 54.721 54.840 0.007 0.000 0.882 44 L CB 0.252 42.338 42.059 0.045 0.000 1.133 44 L HN 0.154 nan 8.230 nan 0.000 0.483 45 K N 4.092 124.514 120.400 0.036 0.000 2.138 45 K HA 0.284 4.580 4.320 -0.040 0.000 0.251 45 K C -2.248 174.383 176.600 0.052 0.000 1.015 45 K CA -1.506 54.798 56.287 0.029 0.000 0.917 45 K CB 0.033 32.538 32.500 0.009 0.000 1.021 45 K HN 0.292 nan 8.250 nan 0.000 0.485 46 P HA -0.046 nan 4.420 nan 0.000 0.266 46 P C -0.953 176.361 177.300 0.022 0.000 1.195 46 P CA -0.297 62.830 63.100 0.045 0.000 0.768 46 P CB 0.392 32.103 31.700 0.018 0.000 0.838 47 L N 2.907 124.155 121.223 0.041 0.000 2.367 47 L HA 0.337 4.653 4.340 -0.040 0.000 0.275 47 L C 0.205 177.015 176.870 -0.101 0.000 1.129 47 L CA 0.591 55.391 54.840 -0.067 0.000 0.839 47 L CB 0.475 42.466 42.059 -0.113 0.000 1.133 47 L HN 0.237 nan 8.230 nan 0.000 0.453 48 S N 4.418 120.031 115.700 -0.145 0.000 2.669 48 S HA 0.572 5.018 4.470 -0.040 0.000 0.315 48 S C -1.014 173.452 174.600 -0.223 0.000 1.106 48 S CA -0.674 57.437 58.200 -0.149 0.000 1.107 48 S CB 0.604 63.739 63.200 -0.109 0.000 0.990 48 S HN 0.381 nan 8.310 nan 0.000 0.471 49 V N 5.124 124.872 119.914 -0.278 0.000 2.333 49 V HA 0.448 4.544 4.120 -0.040 0.000 0.274 49 V C -0.014 175.831 176.094 -0.415 0.000 1.028 49 V CA -0.472 61.546 62.300 -0.469 0.000 0.851 49 V CB 1.243 32.715 31.823 -0.586 0.000 1.000 49 V HN 0.864 nan 8.190 nan 0.000 0.456 50 S N 5.054 120.564 115.700 -0.316 0.000 2.328 50 S HA 0.435 4.881 4.470 -0.040 0.000 0.204 50 S C -0.253 174.408 174.600 0.101 0.000 1.475 50 S CA -0.354 57.784 58.200 -0.103 0.000 1.148 50 S CB 0.089 63.260 63.200 -0.048 0.000 1.077 50 S HN 0.660 nan 8.310 nan 0.000 0.479 51 Y N 0.623 120.904 120.300 -0.031 0.000 2.584 51 Y HA 0.168 4.696 4.550 -0.037 0.000 0.254 51 Y C 1.648 177.544 175.900 -0.007 0.000 1.177 51 Y CA -1.513 56.572 58.100 -0.026 0.000 1.216 51 Y CB -0.486 37.953 38.460 -0.035 0.000 1.172 51 Y HN 0.478 nan 8.280 nan 0.000 0.529 52 D N 0.323 120.800 120.400 0.127 0.000 2.149 52 D HA -0.195 4.421 4.640 -0.040 0.000 0.194 52 D C 1.400 177.745 176.300 0.074 0.000 1.001 52 D CA 1.712 55.757 54.000 0.075 0.000 0.849 52 D CB 0.375 41.199 40.800 0.040 0.000 0.939 52 D HN 0.092 nan 8.370 nan 0.000 0.449 53 Q N -0.319 119.530 119.800 0.081 0.000 2.188 53 Q HA 0.351 4.668 4.340 -0.040 0.000 0.212 53 Q C -0.285 175.772 176.000 0.094 0.000 0.846 53 Q CA -0.083 55.763 55.803 0.072 0.000 0.989 53 Q CB 0.733 29.505 28.738 0.056 0.000 1.114 53 Q HN 0.327 nan 8.270 nan 0.000 0.488 54 A N 1.068 123.955 122.820 0.111 0.000 2.540 54 A HA 0.206 4.503 4.320 -0.040 0.000 0.239 54 A C 0.099 177.830 177.584 0.244 0.000 1.061 54 A CA 0.605 52.736 52.037 0.156 0.000 0.758 54 A CB 0.221 19.268 19.000 0.078 0.000 0.991 54 A HN 0.092 nan 8.150 nan 0.000 0.502 55 T N 2.635 117.383 114.554 0.322 0.000 2.991 55 T HA 0.423 4.749 4.350 -0.040 0.000 0.347 55 T C 0.256 175.045 174.700 0.147 0.000 1.122 55 T CA -0.001 62.220 62.100 0.201 0.000 1.062 55 T CB 0.358 69.300 68.868 0.124 0.000 1.043 55 T HN 0.958 nan 8.240 nan 0.000 0.491 56 S N 3.217 118.885 115.700 -0.054 0.000 2.592 56 S HA 0.512 4.958 4.470 -0.040 0.000 0.271 56 S C 0.840 175.300 174.600 -0.234 0.000 1.326 56 S CA -0.755 57.124 58.200 -0.536 0.000 1.024 56 S CB 0.880 63.814 63.200 -0.442 0.000 0.921 56 S HN 0.580 nan 8.310 nan 0.000 0.527 57 L N 0.450 121.528 121.223 -0.242 0.000 2.641 57 L HA 0.496 4.812 4.340 -0.040 0.000 0.207 57 L C 1.139 177.984 176.870 -0.041 0.000 1.049 57 L CA -0.010 54.772 54.840 -0.098 0.000 0.866 57 L CB 0.248 42.263 42.059 -0.073 0.000 1.264 57 L HN 0.748 nan 8.230 nan 0.000 0.483 58 R N -0.167 120.300 120.500 -0.055 0.000 2.692 58 R HA 0.517 4.833 4.340 -0.040 0.000 0.269 58 R C -2.082 174.160 176.300 -0.096 0.000 1.030 58 R CA -0.552 55.533 56.100 -0.024 0.000 0.882 58 R CB 2.699 32.972 30.300 -0.045 0.000 1.250 58 R HN -0.006 nan 8.270 nan 0.000 0.465 59 I N 3.525 124.012 120.570 -0.138 0.000 2.509 59 I HA 0.478 4.624 4.170 -0.040 0.000 0.293 59 I C -1.738 174.291 176.117 -0.147 0.000 1.020 59 I CA -1.133 60.013 61.300 -0.258 0.000 1.088 59 I CB 1.792 39.445 38.000 -0.579 0.000 1.267 59 I HN 0.571 nan 8.210 nan 0.000 0.430 60 L N 7.980 129.154 121.223 -0.082 0.000 2.410 60 L HA 0.515 4.831 4.340 -0.040 0.000 0.270 60 L C -1.067 175.819 176.870 0.027 0.000 0.983 60 L CA -0.287 54.532 54.840 -0.036 0.000 0.822 60 L CB 1.625 43.665 42.059 -0.032 0.000 1.285 60 L HN 0.582 nan 8.230 nan 0.000 0.409 61 N N 2.921 121.633 118.700 0.019 0.000 2.406 61 N HA 0.124 4.840 4.740 -0.040 0.000 0.251 61 N C -0.100 175.424 175.510 0.023 0.000 1.069 61 N CA -0.126 52.960 53.050 0.059 0.000 0.947 61 N CB 0.649 39.155 38.487 0.031 0.000 1.111 61 N HN 0.768 nan 8.380 nan 0.000 0.497 62 N N 3.000 121.719 118.700 0.031 0.000 2.268 62 N HA 0.153 4.869 4.740 -0.040 0.000 0.204 62 N C 1.017 176.433 175.510 -0.156 0.000 1.124 62 N CA 0.250 53.288 53.050 -0.020 0.000 0.838 62 N CB 0.036 38.547 38.487 0.039 0.000 0.994 62 N HN 0.625 nan 8.380 nan 0.000 0.489 63 G N -0.285 108.445 108.800 -0.117 0.000 2.199 63 G HA2 -0.316 3.620 3.960 -0.040 0.000 0.254 63 G HA3 -0.316 3.620 3.960 -0.040 0.000 0.254 63 G C 0.618 175.373 174.900 -0.241 0.000 0.982 63 G CA 0.666 45.637 45.100 -0.215 0.000 0.632 63 G HN 0.560 nan 8.290 nan 0.000 0.529 64 H N -0.792 118.388 119.070 0.183 0.000 2.735 64 H HA 0.650 5.219 4.556 0.021 0.000 0.250 64 H C 1.314 176.775 175.328 0.222 0.000 0.948 64 H CA 1.321 57.541 56.048 0.286 0.000 1.137 64 H CB 0.669 30.560 29.762 0.215 0.000 1.440 64 H HN 1.078 nan 8.280 nan 0.000 0.444 65 A N 0.796 123.742 122.820 0.210 0.000 2.594 65 A HA 0.516 4.813 4.320 -0.040 0.000 0.307 65 A C -1.755 175.940 177.584 0.185 0.000 1.203 65 A CA -0.688 51.410 52.037 0.101 0.000 0.644 65 A CB 0.411 19.370 19.000 -0.068 0.000 1.349 65 A HN 0.108 nan 8.150 nan 0.000 0.510 66 F N 0.023 120.079 119.950 0.177 0.000 2.495 66 F HA 0.757 5.247 4.527 -0.061 0.000 0.327 66 F C -0.546 175.274 175.800 0.033 0.000 1.103 66 F CA -0.824 57.199 58.000 0.037 0.000 0.949 66 F CB 1.316 40.275 39.000 -0.068 0.000 1.142 66 F HN 0.478 nan 8.300 nan 0.000 0.457 67 N N 2.099 120.848 118.700 0.081 0.000 2.372 67 N HA 0.520 5.236 4.740 -0.040 0.000 0.291 67 N C -1.577 173.845 175.510 -0.148 0.000 1.024 67 N CA -1.009 52.019 53.050 -0.037 0.000 0.873 67 N CB 2.594 41.062 38.487 -0.032 0.000 1.206 67 N HN 0.430 nan 8.380 nan 0.000 0.486 68 V N 2.412 122.074 119.914 -0.420 0.000 2.385 68 V HA 0.147 4.243 4.120 -0.040 0.000 0.269 68 V C 0.058 175.913 176.094 -0.398 0.000 1.043 68 V CA -0.280 61.662 62.300 -0.597 0.000 0.906 68 V CB 0.612 31.755 31.823 -1.134 0.000 0.995 68 V HN 0.658 nan 8.190 nan 0.000 0.467 69 E N 4.142 124.158 120.200 -0.305 0.000 2.231 69 E HA 0.607 4.933 4.350 -0.040 0.000 0.277 69 E C -1.287 175.111 176.600 -0.335 0.000 0.999 69 E CA -0.391 55.916 56.400 -0.154 0.000 0.827 69 E CB 1.737 31.377 29.700 -0.100 0.000 1.101 69 E HN 0.493 nan 8.360 nan 0.000 0.393 70 F N 0.576 120.522 119.950 -0.007 0.000 2.556 70 F HA 0.170 4.673 4.527 -0.039 0.000 0.327 70 F C 0.350 176.176 175.800 0.043 0.000 1.059 70 F CA -1.064 56.952 58.000 0.026 0.000 0.953 70 F CB 1.215 40.223 39.000 0.014 0.000 1.227 70 F HN 0.301 nan 8.300 nan 0.000 0.478 71 D N 1.754 122.279 120.400 0.209 0.000 2.346 71 D HA 0.050 4.666 4.640 -0.040 0.000 0.260 71 D C -0.117 176.302 176.300 0.198 0.000 1.252 71 D CA -0.012 54.085 54.000 0.162 0.000 0.895 71 D CB 0.359 41.229 40.800 0.117 0.000 1.097 71 D HN 0.531 nan 8.370 nan 0.000 0.489 72 D N 1.071 121.604 120.400 0.221 0.000 2.643 72 D HA -0.040 4.577 4.640 -0.040 0.000 0.244 72 D C 0.789 177.263 176.300 0.290 0.000 1.257 72 D CA -0.264 53.896 54.000 0.267 0.000 0.831 72 D CB -0.299 40.771 40.800 0.450 0.000 1.043 72 D HN 0.178 nan 8.370 nan 0.000 0.488 73 S N -1.266 114.551 115.700 0.194 0.000 2.558 73 S HA 0.085 4.531 4.470 -0.040 0.000 0.217 73 S C 0.680 175.359 174.600 0.131 0.000 0.975 73 S CA -0.071 58.231 58.200 0.170 0.000 0.912 73 S CB 0.085 63.356 63.200 0.117 0.000 0.776 73 S HN 0.272 nan 8.310 nan 0.000 0.526 74 Q N -0.071 119.790 119.800 0.101 0.000 2.511 74 Q HA 0.307 4.624 4.340 -0.040 0.000 0.289 74 Q C -1.751 174.261 176.000 0.021 0.000 1.021 74 Q CA -0.886 54.952 55.803 0.057 0.000 0.785 74 Q CB 1.183 29.952 28.738 0.051 0.000 1.472 74 Q HN 0.043 nan 8.270 nan 0.000 0.411 75 D N 1.633 122.028 120.400 -0.009 0.000 2.745 75 D HA 0.020 4.636 4.640 -0.040 0.000 0.229 75 D C 0.313 176.613 176.300 0.001 0.000 1.088 75 D CA 0.585 54.565 54.000 -0.034 0.000 1.054 75 D CB 0.252 41.025 40.800 -0.045 0.000 1.132 75 D HN 0.280 nan 8.370 nan 0.000 0.464 76 K N 0.029 120.442 120.400 0.022 0.000 2.243 76 K HA 0.128 4.424 4.320 -0.040 0.000 0.201 76 K C 0.673 177.308 176.600 0.058 0.000 1.051 76 K CA 0.427 56.742 56.287 0.046 0.000 0.970 76 K CB 0.638 33.182 32.500 0.072 0.000 0.755 76 K HN 0.104 nan 8.250 nan 0.000 0.465 77 A N 1.331 124.179 122.820 0.046 0.000 2.476 77 A HA 0.474 4.771 4.320 -0.040 0.000 0.280 77 A C -0.755 176.910 177.584 0.135 0.000 1.081 77 A CA -0.768 51.326 52.037 0.095 0.000 0.753 77 A CB 0.928 19.852 19.000 -0.126 0.000 1.248 77 A HN -0.019 nan 8.150 nan 0.000 0.424 78 V N 0.180 120.211 119.914 0.194 0.000 3.040 78 V HA 0.929 5.025 4.120 -0.040 0.000 0.312 78 V C -1.165 174.962 176.094 0.056 0.000 1.115 78 V CA -1.028 61.341 62.300 0.115 0.000 0.998 78 V CB 1.793 33.618 31.823 0.004 0.000 1.042 78 V HN 1.079 nan 8.190 nan 0.000 0.433 79 L N 2.365 123.548 121.223 -0.067 0.000 2.341 79 L HA 0.837 5.153 4.340 -0.040 0.000 0.278 79 L C -0.314 176.449 176.870 -0.178 0.000 1.005 79 L CA 0.090 54.769 54.840 -0.270 0.000 0.818 79 L CB 1.411 43.054 42.059 -0.694 0.000 1.259 79 L HN 0.969 nan 8.230 nan 0.000 0.418 80 K N 2.916 123.209 120.400 -0.178 0.000 2.499 80 K HA 0.872 5.169 4.320 -0.040 0.000 0.277 80 K C -0.370 176.146 176.600 -0.140 0.000 1.025 80 K CA -0.667 55.552 56.287 -0.113 0.000 0.900 80 K CB 1.741 34.202 32.500 -0.066 0.000 1.494 80 K HN 0.889 nan 8.250 nan 0.000 0.442 81 G N -0.057 108.687 108.800 -0.094 0.000 2.642 81 G HA2 0.101 4.038 3.960 -0.040 0.000 0.231 81 G HA3 0.101 4.038 3.960 -0.040 0.000 0.231 81 G C 0.485 175.325 174.900 -0.101 0.000 1.338 81 G CA 0.030 45.084 45.100 -0.077 0.000 0.883 81 G HN 1.339 nan 8.290 nan 0.000 0.570 82 G N -0.705 108.070 108.800 -0.041 0.000 2.622 82 G HA2 -0.082 3.854 3.960 -0.040 0.000 0.307 82 G HA3 -0.082 3.854 3.960 -0.040 0.000 0.307 82 G C -0.280 174.629 174.900 0.016 0.000 1.226 82 G CA 1.775 46.885 45.100 0.016 0.000 0.997 82 G HN 1.584 nan 8.290 nan 0.000 0.551 83 P HA 0.219 nan 4.420 nan 0.000 0.249 83 P C 0.758 178.028 177.300 -0.050 0.000 1.229 83 P CA 0.436 63.531 63.100 -0.008 0.000 0.788 83 P CB 0.044 31.747 31.700 0.004 0.000 1.072 84 L N 0.781 121.942 121.223 -0.104 0.000 2.326 84 L HA 0.321 4.637 4.340 -0.040 0.000 0.278 84 L C 0.574 177.457 176.870 0.022 0.000 1.092 84 L CA -0.556 54.233 54.840 -0.086 0.000 0.810 84 L CB 0.409 42.334 42.059 -0.224 0.000 1.153 84 L HN -0.178 nan 8.230 nan 0.000 0.439 85 D N 2.242 122.700 120.400 0.097 0.000 2.317 85 D HA 0.528 5.145 4.640 -0.040 0.000 0.234 85 D C 0.396 176.756 176.300 0.100 0.000 1.112 85 D CA 0.830 54.875 54.000 0.074 0.000 0.840 85 D CB 1.207 42.039 40.800 0.053 0.000 1.078 85 D HN 0.722 nan 8.370 nan 0.000 0.486 86 G N 3.080 111.904 108.800 0.039 0.000 2.527 86 G HA2 -0.131 3.806 3.960 -0.040 0.000 0.227 86 G HA3 -0.131 3.806 3.960 -0.040 0.000 0.227 86 G C -0.553 174.360 174.900 0.022 0.000 1.291 86 G CA -0.152 44.940 45.100 -0.015 0.000 0.904 86 G HN 0.647 nan 8.290 nan 0.000 0.577 87 T N 0.595 115.099 114.554 -0.083 0.000 2.824 87 T HA 0.639 4.965 4.350 -0.040 0.000 0.282 87 T C -1.343 173.257 174.700 -0.165 0.000 0.993 87 T CA -0.093 61.970 62.100 -0.061 0.000 0.967 87 T CB 1.444 70.244 68.868 -0.112 0.000 0.960 87 T HN 0.532 nan 8.240 nan 0.000 0.441 88 Y N 1.549 121.740 120.300 -0.182 0.000 2.341 88 Y HA 0.524 5.049 4.550 -0.041 0.000 0.338 88 Y C 0.495 176.281 175.900 -0.190 0.000 0.965 88 Y CA -1.108 56.879 58.100 -0.188 0.000 1.108 88 Y CB 1.393 39.767 38.460 -0.144 0.000 1.180 88 Y HN 0.401 nan 8.280 nan 0.000 0.458 89 R N 3.153 123.471 120.500 -0.303 0.000 2.312 89 R HA 0.454 4.770 4.340 -0.040 0.000 0.311 89 R C -1.023 175.169 176.300 -0.181 0.000 1.004 89 R CA -1.017 54.871 56.100 -0.354 0.000 0.902 89 R CB 0.752 30.556 30.300 -0.827 0.000 1.073 89 R HN 0.717 nan 8.270 nan 0.000 0.457 90 L N 5.661 126.854 121.223 -0.049 0.000 2.462 90 L HA 0.096 4.412 4.340 -0.040 0.000 0.272 90 L C 0.466 177.276 176.870 -0.100 0.000 1.166 90 L CA 0.850 55.529 54.840 -0.269 0.000 0.880 90 L CB 0.720 42.477 42.059 -0.504 0.000 1.142 90 L HN 0.861 nan 8.230 nan 0.000 0.473 91 I N 2.437 123.017 120.570 0.016 0.000 3.718 91 I HA 0.177 4.323 4.170 -0.040 0.000 0.297 91 I C -0.325 175.913 176.117 0.202 0.000 1.220 91 I CA 0.031 61.452 61.300 0.202 0.000 1.381 91 I CB 0.284 38.475 38.000 0.319 0.000 1.238 91 I HN 0.894 nan 8.210 nan 0.000 0.448 92 Q N 0.387 120.270 119.800 0.138 0.000 2.647 92 Q HA 0.381 4.697 4.340 -0.040 0.000 0.283 92 Q C -1.251 174.857 176.000 0.179 0.000 0.943 92 Q CA -0.831 55.090 55.803 0.197 0.000 0.813 92 Q CB 1.299 30.090 28.738 0.088 0.000 1.477 92 Q HN 0.157 nan 8.270 nan 0.000 0.393 93 F N -1.221 118.835 119.950 0.177 0.000 2.611 93 F HA 0.936 5.443 4.527 -0.033 0.000 0.324 93 F C -0.629 175.159 175.800 -0.019 0.000 1.061 93 F CA -0.630 57.365 58.000 -0.009 0.000 0.954 93 F CB 1.901 40.849 39.000 -0.087 0.000 1.301 93 F HN 0.883 nan 8.300 nan 0.000 0.482 94 H N -1.000 118.109 119.070 0.065 0.000 2.948 94 H HA 0.593 5.128 4.556 -0.034 0.000 0.315 94 H C -2.317 172.803 175.328 -0.346 0.000 1.360 94 H CA -1.171 54.768 56.048 -0.182 0.000 1.125 94 H CB 1.524 31.198 29.762 -0.146 0.000 1.844 94 H HN 0.656 nan 8.280 nan 0.000 0.529 95 F N -0.088 119.784 119.950 -0.131 0.000 2.611 95 F HA 0.495 4.994 4.527 -0.047 0.000 0.324 95 F C 0.240 176.054 175.800 0.023 0.000 1.061 95 F CA -0.684 57.339 58.000 0.037 0.000 0.954 95 F CB 1.811 40.926 39.000 0.192 0.000 1.301 95 F HN 0.407 nan 8.300 nan 0.000 0.482 96 H N -0.014 119.369 119.070 0.522 0.000 2.538 96 H HA 0.413 4.949 4.556 -0.034 0.000 0.353 96 H C -1.431 174.232 175.328 0.559 0.000 1.109 96 H CA -0.921 55.338 56.048 0.351 0.000 1.192 96 H CB 2.231 32.152 29.762 0.264 0.000 1.555 96 H HN 0.831 nan 8.280 nan 0.000 0.518 97 W N 1.155 122.696 121.300 0.401 0.000 2.988 97 W HA 0.657 5.283 4.660 -0.056 0.000 0.355 97 W C -0.925 175.801 176.519 0.344 0.000 1.233 97 W CA -1.324 56.221 57.345 0.333 0.000 1.176 97 W CB 0.505 30.187 29.460 0.370 0.000 1.477 97 W HN 0.710 nan 8.180 nan 0.000 0.582 98 G N -0.209 108.882 108.800 0.486 0.000 2.601 98 G HA2 0.425 4.361 3.960 -0.040 0.000 0.317 98 G HA3 0.425 4.361 3.960 -0.040 0.000 0.317 98 G C 0.309 175.439 174.900 0.383 0.000 1.246 98 G CA -0.406 44.925 45.100 0.385 0.000 1.012 98 G HN 0.948 nan 8.290 nan 0.000 0.494 99 S N -1.416 114.464 115.700 0.299 0.000 2.496 99 S HA 0.258 4.705 4.470 -0.040 0.000 0.224 99 S C 0.726 175.433 174.600 0.179 0.000 0.996 99 S CA 0.221 58.559 58.200 0.231 0.000 0.927 99 S CB -0.235 63.081 63.200 0.192 0.000 0.774 99 S HN 0.314 nan 8.310 nan 0.000 0.524 100 L N 0.359 121.679 121.223 0.163 0.000 2.409 100 L HA 0.428 4.744 4.340 -0.040 0.000 0.255 100 L C -0.287 176.636 176.870 0.089 0.000 1.027 100 L CA -0.842 54.062 54.840 0.106 0.000 0.834 100 L CB 1.805 43.916 42.059 0.086 0.000 1.426 100 L HN -0.159 nan 8.230 nan 0.000 0.411 101 D N 0.976 121.408 120.400 0.053 0.000 2.310 101 D HA -0.065 4.552 4.640 -0.040 0.000 0.212 101 D C 1.663 177.970 176.300 0.011 0.000 0.965 101 D CA 1.125 55.147 54.000 0.036 0.000 0.879 101 D CB 0.135 40.945 40.800 0.017 0.000 0.921 101 D HN 0.786 nan 8.370 nan 0.000 0.510 102 G N -0.042 108.758 108.800 0.000 0.000 2.920 102 G HA2 -0.031 3.905 3.960 -0.040 0.000 0.208 102 G HA3 -0.031 3.905 3.960 -0.040 0.000 0.208 102 G C 0.488 175.340 174.900 -0.080 0.000 1.159 102 G CA 0.018 45.094 45.100 -0.041 0.000 0.784 102 G HN 0.350 nan 8.290 nan 0.000 0.535 103 Q N -3.320 116.435 119.800 -0.075 0.000 2.590 103 Q HA 0.605 4.921 4.340 -0.040 0.000 0.295 103 Q C 0.116 175.974 176.000 -0.237 0.000 0.973 103 Q CA -0.486 55.175 55.803 -0.236 0.000 0.768 103 Q CB 1.490 30.127 28.738 -0.168 0.000 1.479 103 Q HN 0.383 nan 8.270 nan 0.000 0.419 104 G N 0.530 108.929 108.800 -0.669 0.000 3.211 104 G HA2 -0.171 3.765 3.960 -0.040 0.000 0.202 104 G HA3 -0.171 3.765 3.960 -0.040 0.000 0.202 104 G C 0.070 174.819 174.900 -0.253 0.000 1.035 104 G CA 0.081 44.958 45.100 -0.371 0.000 0.846 104 G HN 1.133 nan 8.290 nan 0.000 0.464 105 S N 0.590 116.195 115.700 -0.159 0.000 2.593 105 S HA 0.583 5.029 4.470 -0.040 0.000 0.269 105 S C 0.863 175.467 174.600 0.007 0.000 1.334 105 S CA 0.646 58.912 58.200 0.110 0.000 1.015 105 S CB 2.004 65.427 63.200 0.372 0.000 0.912 105 S HN 0.394 nan 8.310 nan 0.000 0.541 106 E N 0.864 121.166 120.200 0.170 0.000 2.057 106 E HA 0.026 4.352 4.350 -0.040 0.000 0.191 106 E C -0.084 176.507 176.600 -0.015 0.000 0.959 106 E CA 0.455 56.909 56.400 0.090 0.000 0.828 106 E CB -0.295 29.405 29.700 -0.000 0.000 0.800 106 E HN 0.786 nan 8.360 nan 0.000 0.460 107 H N 0.874 120.049 119.070 0.175 0.000 2.771 107 H HA 0.086 4.618 4.556 -0.040 0.000 0.364 107 H C 0.200 175.683 175.328 0.259 0.000 1.133 107 H CA 0.621 56.787 56.048 0.196 0.000 1.423 107 H CB 0.690 30.607 29.762 0.258 0.000 1.425 107 H HN 0.070 nan 8.280 nan 0.000 0.606 108 T N -1.236 113.438 114.554 0.200 0.000 2.916 108 T HA 0.630 4.956 4.350 -0.040 0.000 0.292 108 T C -0.827 173.852 174.700 -0.034 0.000 1.055 108 T CA -1.032 61.084 62.100 0.026 0.000 1.009 108 T CB 1.286 70.122 68.868 -0.053 0.000 1.118 108 T HN 0.281 nan 8.240 nan 0.000 0.497 109 V N 2.379 122.213 119.914 -0.134 0.000 2.380 109 V HA 0.348 4.444 4.120 -0.040 0.000 0.286 109 V C -0.590 175.420 176.094 -0.140 0.000 1.015 109 V CA -0.672 61.525 62.300 -0.171 0.000 0.834 109 V CB 0.769 32.526 31.823 -0.110 0.000 1.009 109 V HN 1.114 nan 8.190 nan 0.000 0.428 110 D N 4.760 125.082 120.400 -0.129 0.000 2.708 110 D HA -0.182 4.434 4.640 -0.040 0.000 0.236 110 D C 1.053 177.307 176.300 -0.077 0.000 1.146 110 D CA 0.979 54.936 54.000 -0.071 0.000 0.662 110 D CB -0.454 40.334 40.800 -0.020 0.000 1.059 110 D HN 0.810 nan 8.370 nan 0.000 0.428 111 K N -2.733 117.612 120.400 -0.092 0.000 3.553 111 K HA -0.248 4.048 4.320 -0.040 0.000 0.303 111 K C 0.554 177.079 176.600 -0.124 0.000 1.327 111 K CA 1.188 57.422 56.287 -0.088 0.000 0.983 111 K CB -1.304 31.158 32.500 -0.064 0.000 1.275 111 K HN 0.571 nan 8.250 nan 0.000 0.453 112 K N 2.527 122.825 120.400 -0.171 0.000 2.379 112 K HA 0.105 4.402 4.320 -0.040 0.000 0.284 112 K C -0.428 175.983 176.600 -0.315 0.000 1.044 112 K CA 0.190 56.318 56.287 -0.266 0.000 0.974 112 K CB 0.456 32.746 32.500 -0.350 0.000 0.962 112 K HN -0.005 nan 8.250 nan 0.000 0.474 113 K N 3.774 123.991 120.400 -0.306 0.000 2.183 113 K HA 0.169 4.465 4.320 -0.040 0.000 0.274 113 K C -0.786 175.621 176.600 -0.322 0.000 1.009 113 K CA -0.534 55.587 56.287 -0.276 0.000 0.888 113 K CB 0.812 33.135 32.500 -0.294 0.000 1.078 113 K HN 0.387 nan 8.250 nan 0.000 0.459 114 Y N 0.132 120.318 120.300 -0.190 0.000 2.334 114 Y HA 0.139 4.665 4.550 -0.040 0.000 0.325 114 Y C 1.492 177.371 175.900 -0.035 0.000 1.308 114 Y CA -0.119 57.926 58.100 -0.092 0.000 1.389 114 Y CB 0.964 39.406 38.460 -0.030 0.000 1.328 114 Y HN 0.730 nan 8.280 nan 0.000 0.532 115 A N 0.934 123.875 122.820 0.202 0.000 2.015 115 A HA 0.343 4.640 4.320 -0.040 0.000 0.219 115 A C 0.797 178.518 177.584 0.227 0.000 1.163 115 A CA 1.602 53.727 52.037 0.146 0.000 0.646 115 A CB -0.539 18.528 19.000 0.111 0.000 0.806 115 A HN 0.755 nan 8.150 nan 0.000 0.448 116 A N -1.756 121.249 122.820 0.307 0.000 2.564 116 A HA 0.660 4.957 4.320 -0.040 0.000 0.291 116 A C -1.048 176.794 177.584 0.430 0.000 1.102 116 A CA -0.226 52.060 52.037 0.415 0.000 0.660 116 A CB 0.712 19.997 19.000 0.475 0.000 1.283 116 A HN 0.218 nan 8.150 nan 0.000 0.430 117 E N 0.056 120.524 120.200 0.448 0.000 2.278 117 E HA 0.502 4.828 4.350 -0.040 0.000 0.272 117 E C -1.995 174.699 176.600 0.157 0.000 0.890 117 E CA -0.654 55.915 56.400 0.282 0.000 0.770 117 E CB 1.747 31.591 29.700 0.239 0.000 1.212 117 E HN 0.756 nan 8.360 nan 0.000 0.415 118 L N 4.595 125.837 121.223 0.032 0.000 2.292 118 L HA 0.408 4.724 4.340 -0.040 0.000 0.284 118 L C -1.414 175.365 176.870 -0.151 0.000 1.065 118 L CA -0.018 54.640 54.840 -0.303 0.000 0.806 118 L CB 0.885 42.769 42.059 -0.293 0.000 1.175 118 L HN 0.625 nan 8.230 nan 0.000 0.431 119 H N 5.531 124.430 119.070 -0.285 0.000 2.708 119 H HA 0.445 4.977 4.556 -0.041 0.000 0.320 119 H C -1.032 174.169 175.328 -0.212 0.000 0.991 119 H CA -0.857 55.083 56.048 -0.180 0.000 1.243 119 H CB 1.296 30.949 29.762 -0.182 0.000 1.446 119 H HN 0.494 nan 8.280 nan 0.000 0.502 120 L N 4.641 125.900 121.223 0.060 0.000 2.255 120 L HA 0.262 4.578 4.340 -0.040 0.000 0.289 120 L C -0.404 176.423 176.870 -0.072 0.000 1.046 120 L CA -0.622 54.227 54.840 0.016 0.000 0.816 120 L CB 0.995 43.113 42.059 0.098 0.000 1.197 120 L HN 0.353 nan 8.230 nan 0.000 0.427 121 V N 2.898 122.730 119.914 -0.137 0.000 2.427 121 V HA 0.413 4.509 4.120 -0.040 0.000 0.286 121 V C -0.533 175.462 176.094 -0.165 0.000 1.034 121 V CA -0.649 61.637 62.300 -0.024 0.000 0.893 121 V CB 1.096 33.023 31.823 0.173 0.000 0.982 121 V HN 0.652 nan 8.190 nan 0.000 0.452 122 H N 3.200 122.368 119.070 0.163 0.000 2.768 122 H HA 0.638 5.172 4.556 -0.037 0.000 0.371 122 H C -0.873 174.670 175.328 0.358 0.000 1.151 122 H CA -0.680 55.477 56.048 0.181 0.000 1.165 122 H CB 1.604 31.422 29.762 0.095 0.000 1.722 122 H HN 0.778 nan 8.280 nan 0.000 0.543 123 W N 1.114 122.632 121.300 0.363 0.000 2.761 123 W HA 0.447 5.083 4.660 -0.041 0.000 0.340 123 W C -0.709 175.819 176.519 0.015 0.000 1.072 123 W CA -0.903 56.582 57.345 0.234 0.000 1.215 123 W CB 0.957 30.550 29.460 0.221 0.000 1.420 123 W HN 0.453 nan 8.180 nan 0.000 0.519 124 N N 2.855 121.548 118.700 -0.012 0.000 2.431 124 N HA 0.030 4.746 4.740 -0.040 0.000 0.265 124 N C 0.494 175.897 175.510 -0.178 0.000 1.184 124 N CA 0.450 53.129 53.050 -0.620 0.000 0.943 124 N CB 0.966 39.102 38.487 -0.585 0.000 1.080 124 N HN 0.532 nan 8.380 nan 0.000 0.477 128 Y N 1.700 122.044 120.300 0.073 0.000 2.457 128 Y HA 0.363 4.889 4.550 -0.040 0.000 0.263 128 Y C 1.774 177.715 175.900 0.068 0.000 1.164 128 Y CA 0.555 58.687 58.100 0.053 0.000 1.274 128 Y CB 1.052 39.521 38.460 0.015 0.000 1.097 128 Y HN 0.474 nan 8.280 nan 0.000 0.523 129 G N 0.699 109.670 108.800 0.284 0.000 2.458 129 G HA2 -0.345 3.592 3.960 -0.040 0.000 0.237 129 G HA3 -0.345 3.592 3.960 -0.040 0.000 0.237 129 G C -0.072 174.826 174.900 -0.004 0.000 1.113 129 G CA 0.660 45.884 45.100 0.207 0.000 0.655 129 G HN 0.528 nan 8.290 nan 0.000 0.513 130 D N -2.133 118.072 120.400 -0.326 0.000 2.599 130 D HA 0.562 5.178 4.640 -0.040 0.000 0.252 130 D C 0.531 176.334 176.300 -0.829 0.000 1.232 130 D CA -0.371 53.157 54.000 -0.787 0.000 0.819 130 D CB 0.087 40.682 40.800 -0.343 0.000 1.401 130 D HN 0.210 nan 8.370 nan 0.000 0.429 131 F N 1.145 120.390 119.950 -1.175 0.000 2.126 131 F HA 0.052 4.559 4.527 -0.034 0.000 0.299 131 F C 2.118 177.733 175.800 -0.308 0.000 1.096 131 F CA 2.390 59.967 58.000 -0.706 0.000 1.255 131 F CB -0.251 38.409 39.000 -0.567 0.000 0.997 131 F HN 0.540 nan 8.300 nan 0.000 0.479 132 G N -0.447 108.292 108.800 -0.101 0.000 2.422 132 G HA2 -0.302 3.634 3.960 -0.040 0.000 0.218 132 G HA3 -0.302 3.634 3.960 -0.040 0.000 0.218 132 G C 1.572 176.373 174.900 -0.165 0.000 1.140 132 G CA 0.960 46.009 45.100 -0.086 0.000 0.775 132 G HN 0.313 nan 8.290 nan 0.000 0.545 133 K N 1.100 121.400 120.400 -0.167 0.000 2.103 133 K HA 0.265 4.562 4.320 -0.040 0.000 0.204 133 K C 2.600 179.062 176.600 -0.230 0.000 1.052 133 K CA 1.296 57.493 56.287 -0.150 0.000 0.945 133 K CB -0.527 31.933 32.500 -0.067 0.000 0.722 133 K HN 0.124 nan 8.250 nan 0.000 0.443 134 A N 0.467 123.154 122.820 -0.221 0.000 1.972 134 A HA -0.096 4.200 4.320 -0.040 0.000 0.219 134 A C 1.869 179.252 177.584 -0.334 0.000 1.169 134 A CA 1.716 53.624 52.037 -0.215 0.000 0.635 134 A CB -0.834 18.151 19.000 -0.025 0.000 0.810 134 A HN 0.280 nan 8.150 nan 0.000 0.446 135 V N -2.850 116.821 119.914 -0.405 0.000 3.636 135 V HA 0.061 4.158 4.120 -0.040 0.000 0.279 135 V C 1.019 176.979 176.094 -0.224 0.000 1.263 135 V CA 1.071 63.171 62.300 -0.334 0.000 1.182 135 V CB -0.915 30.683 31.823 -0.375 0.000 0.955 135 V HN 0.592 nan 8.190 nan 0.000 0.443 136 Q N 0.077 119.731 119.800 -0.244 0.000 2.219 136 Q HA 0.294 4.610 4.340 -0.040 0.000 0.209 136 Q C -0.206 175.648 176.000 -0.242 0.000 0.854 136 Q CA -0.032 55.652 55.803 -0.198 0.000 0.960 136 Q CB 0.590 29.225 28.738 -0.172 0.000 1.116 136 Q HN 0.651 nan 8.270 nan 0.000 0.500 137 Q N 0.258 119.870 119.800 -0.313 0.000 2.377 137 Q HA 0.248 4.564 4.340 -0.040 0.000 0.271 137 Q C -2.031 173.871 176.000 -0.164 0.000 1.077 137 Q CA -2.137 53.461 55.803 -0.342 0.000 0.820 137 Q CB 1.393 29.662 28.738 -0.781 0.000 1.347 137 Q HN -0.089 nan 8.270 nan 0.000 0.444 138 P HA -0.081 nan 4.420 nan 0.000 0.229 138 P C -0.000 177.319 177.300 0.031 0.000 1.160 138 P CA 1.001 64.092 63.100 -0.014 0.000 0.777 138 P CB 0.420 32.124 31.700 0.007 0.000 0.814 139 D N -1.292 119.154 120.400 0.077 0.000 2.670 139 D HA 0.145 4.761 4.640 -0.040 0.000 0.255 139 D C 1.512 177.986 176.300 0.289 0.000 1.286 139 D CA -0.517 53.592 54.000 0.182 0.000 0.830 139 D CB -0.825 40.105 40.800 0.217 0.000 1.065 139 D HN -0.005 nan 8.370 nan 0.000 0.486 140 G N 0.211 109.099 108.800 0.146 0.000 2.421 140 G HA2 0.119 4.055 3.960 -0.040 0.000 0.217 140 G HA3 0.119 4.055 3.960 -0.040 0.000 0.217 140 G C 0.625 175.676 174.900 0.252 0.000 1.143 140 G CA 0.333 45.527 45.100 0.157 0.000 0.784 140 G HN 0.298 nan 8.290 nan 0.000 0.541 141 L N -0.455 120.902 121.223 0.224 0.000 2.333 141 L HA 0.755 5.071 4.340 -0.040 0.000 0.263 141 L C -0.662 176.271 176.870 0.106 0.000 1.014 141 L CA -1.173 53.804 54.840 0.228 0.000 0.820 141 L CB 2.487 44.568 42.059 0.037 0.000 1.352 141 L HN 0.031 nan 8.230 nan 0.000 0.421 142 A N 1.694 124.521 122.820 0.013 0.000 2.359 142 A HA 0.767 5.063 4.320 -0.040 0.000 0.303 142 A C -1.197 176.250 177.584 -0.228 0.000 1.066 142 A CA -0.452 51.373 52.037 -0.354 0.000 0.730 142 A CB 1.673 20.206 19.000 -0.779 0.000 1.211 142 A HN 0.333 nan 8.150 nan 0.000 0.439 143 V N 3.207 122.811 119.914 -0.517 0.000 2.409 143 V HA 0.399 4.495 4.120 -0.040 0.000 0.291 143 V C -0.581 175.319 176.094 -0.324 0.000 1.020 143 V CA -0.531 61.467 62.300 -0.503 0.000 0.848 143 V CB 1.395 32.526 31.823 -1.153 0.000 0.990 143 V HN 0.816 nan 8.190 nan 0.000 0.430 144 L N 5.175 126.375 121.223 -0.039 0.000 2.260 144 L HA 0.787 5.103 4.340 -0.040 0.000 0.289 144 L C 0.574 177.514 176.870 0.118 0.000 1.057 144 L CA 0.394 55.242 54.840 0.013 0.000 0.811 144 L CB 0.744 42.834 42.059 0.051 0.000 1.184 144 L HN 0.712 nan 8.230 nan 0.000 0.429 145 G N 6.429 115.329 108.800 0.168 0.000 2.343 145 G HA2 0.641 4.578 3.960 -0.040 0.000 0.319 145 G HA3 0.641 4.578 3.960 -0.040 0.000 0.319 145 G C -0.920 173.943 174.900 -0.061 0.000 1.126 145 G CA -0.447 44.784 45.100 0.218 0.000 0.889 145 G HN 0.600 nan 8.290 nan 0.000 0.457 146 I N 1.633 122.141 120.570 -0.104 0.000 2.499 146 I HA 0.301 4.447 4.170 -0.040 0.000 0.288 146 I C -0.846 175.173 176.117 -0.164 0.000 1.048 146 I CA -0.665 60.543 61.300 -0.153 0.000 1.062 146 I CB 2.094 40.074 38.000 -0.035 0.000 1.238 146 I HN 0.242 nan 8.210 nan 0.000 0.426 147 F N 5.802 125.714 119.950 -0.063 0.000 2.418 147 F HA 0.381 4.884 4.527 -0.040 0.000 0.341 147 F C -0.019 175.708 175.800 -0.122 0.000 1.120 147 F CA -0.392 57.478 58.000 -0.217 0.000 1.232 147 F CB 0.597 39.077 39.000 -0.866 0.000 1.175 147 F HN 0.151 nan 8.300 nan 0.000 0.569 148 L N 3.230 124.585 121.223 0.219 0.000 2.313 148 L HA 0.423 4.739 4.340 -0.040 0.000 0.283 148 L C -0.234 176.781 176.870 0.242 0.000 1.013 148 L CA -0.732 54.226 54.840 0.198 0.000 0.816 148 L CB 1.550 43.736 42.059 0.213 0.000 1.236 148 L HN 0.588 nan 8.230 nan 0.000 0.419 149 K N 1.953 122.480 120.400 0.211 0.000 2.221 149 K HA 0.806 5.102 4.320 -0.040 0.000 0.243 149 K C -1.104 175.553 176.600 0.096 0.000 0.968 149 K CA -0.909 55.503 56.287 0.210 0.000 0.846 149 K CB 1.926 34.575 32.500 0.249 0.000 1.141 149 K HN 0.168 nan 8.250 nan 0.000 0.434 150 V N 1.699 121.649 119.914 0.060 0.000 2.432 150 V HA 0.500 4.596 4.120 -0.040 0.000 0.275 150 V C 0.498 176.602 176.094 0.016 0.000 1.043 150 V CA 0.581 62.890 62.300 0.015 0.000 0.925 150 V CB 0.367 32.189 31.823 -0.003 0.000 0.985 150 V HN 1.106 nan 8.190 nan 0.000 0.466 151 G N 3.516 112.320 108.800 0.007 0.000 3.074 151 G HA2 0.210 4.146 3.960 -0.040 0.000 0.127 151 G HA3 0.210 4.146 3.960 -0.040 0.000 0.127 151 G C -0.251 174.650 174.900 0.000 0.000 1.216 151 G CA -0.143 44.962 45.100 0.008 0.000 1.390 151 G HN 0.536 nan 8.290 nan 0.000 0.676 152 S N 0.955 116.659 115.700 0.007 0.000 2.572 152 S HA 0.555 5.001 4.470 -0.040 0.000 0.279 152 S C 0.748 175.348 174.600 0.001 0.000 1.341 152 S CA 0.205 58.407 58.200 0.004 0.000 1.043 152 S CB 1.193 64.399 63.200 0.009 0.000 0.887 152 S HN 1.219 nan 8.310 nan 0.000 0.516 153 A N 1.942 124.761 122.820 -0.002 0.000 2.483 153 A HA 0.313 4.610 4.320 -0.040 0.000 0.238 153 A C 0.268 177.860 177.584 0.014 0.000 1.070 153 A CA -0.066 51.969 52.037 -0.003 0.000 0.770 153 A CB -0.018 18.981 19.000 -0.002 0.000 1.008 153 A HN 0.585 nan 8.150 nan 0.000 0.497 154 K N 3.117 123.531 120.400 0.023 0.000 2.268 154 K HA 0.369 4.665 4.320 -0.040 0.000 0.276 154 K C -1.873 174.769 176.600 0.069 0.000 1.080 154 K CA -2.254 54.064 56.287 0.052 0.000 0.910 154 K CB 1.008 33.551 32.500 0.072 0.000 1.163 154 K HN 0.351 nan 8.250 nan 0.000 0.465 155 P HA -0.110 nan 4.420 nan 0.000 0.216 155 P C 0.974 178.340 177.300 0.111 0.000 1.150 155 P CA 1.139 64.281 63.100 0.069 0.000 0.837 155 P CB 0.184 31.913 31.700 0.048 0.000 0.786 156 G N -0.360 108.513 108.800 0.121 0.000 2.559 156 G HA2 -0.155 3.781 3.960 -0.040 0.000 0.216 156 G HA3 -0.155 3.781 3.960 -0.040 0.000 0.216 156 G C 1.344 176.456 174.900 0.353 0.000 1.126 156 G CA 0.108 45.313 45.100 0.175 0.000 0.778 156 G HN 0.240 nan 8.290 nan 0.000 0.543 157 L N -0.236 121.161 121.223 0.291 0.000 2.375 157 L HA 0.269 4.585 4.340 -0.040 0.000 0.215 157 L C 2.508 179.537 176.870 0.265 0.000 1.108 157 L CA 1.110 56.146 54.840 0.326 0.000 0.830 157 L CB -0.020 42.168 42.059 0.215 0.000 0.959 157 L HN 0.188 nan 8.230 nan 0.000 0.457 158 Q N 0.173 120.095 119.800 0.202 0.000 2.124 158 Q HA -0.208 4.108 4.340 -0.040 0.000 0.202 158 Q C 2.089 178.192 176.000 0.172 0.000 0.977 158 Q CA 1.771 57.658 55.803 0.140 0.000 0.850 158 Q CB -0.080 28.716 28.738 0.097 0.000 0.901 158 Q HN 0.439 nan 8.270 nan 0.000 0.429 159 K N -0.928 119.635 120.400 0.271 0.000 2.147 159 K HA -0.093 4.203 4.320 -0.040 0.000 0.205 159 K C 1.925 178.723 176.600 0.329 0.000 1.049 159 K CA 1.274 57.738 56.287 0.295 0.000 0.936 159 K CB -0.026 32.694 32.500 0.366 0.000 0.722 159 K HN 0.096 nan 8.250 nan 0.000 0.446 160 V N 0.883 120.958 119.914 0.268 0.000 2.270 160 V HA -0.220 3.876 4.120 -0.040 0.000 0.245 160 V C 2.285 178.301 176.094 -0.129 0.000 1.043 160 V CA 1.457 63.748 62.300 -0.016 0.000 1.014 160 V CB -0.337 31.514 31.823 0.046 0.000 0.645 160 V HN 0.058 nan 8.190 nan 0.000 0.447 161 V N 0.197 120.107 119.914 -0.007 0.000 2.332 161 V HA -0.290 3.806 4.120 -0.040 0.000 0.248 161 V C 2.237 178.285 176.094 -0.077 0.000 1.055 161 V CA 2.256 64.530 62.300 -0.044 0.000 1.038 161 V CB -0.677 31.148 31.823 0.003 0.000 0.651 161 V HN 0.572 nan 8.190 nan 0.000 0.450 162 D N -0.775 119.616 120.400 -0.016 0.000 2.269 162 D HA -0.079 4.537 4.640 -0.040 0.000 0.208 162 D C 1.878 178.157 176.300 -0.036 0.000 0.963 162 D CA 0.922 54.916 54.000 -0.010 0.000 0.864 162 D CB 0.280 41.102 40.800 0.036 0.000 0.936 162 D HN 0.369 nan 8.370 nan 0.000 0.505 163 V N 0.513 120.385 119.914 -0.069 0.000 3.506 163 V HA 0.019 4.115 4.120 -0.040 0.000 0.263 163 V C 2.066 178.034 176.094 -0.209 0.000 1.203 163 V CA 0.296 62.536 62.300 -0.101 0.000 1.133 163 V CB -0.061 31.725 31.823 -0.061 0.000 0.802 163 V HN 0.126 nan 8.190 nan 0.000 0.459 164 L N 0.494 121.549 121.223 -0.280 0.000 2.131 164 L HA -0.151 4.165 4.340 -0.040 0.000 0.210 164 L C 2.149 178.901 176.870 -0.197 0.000 1.092 164 L CA 1.863 56.501 54.840 -0.337 0.000 0.759 164 L CB -0.781 41.040 42.059 -0.396 0.000 0.903 164 L HN 0.442 nan 8.230 nan 0.000 0.435 165 D N -1.159 119.161 120.400 -0.132 0.000 2.265 165 D HA -0.170 4.446 4.640 -0.040 0.000 0.208 165 D C 1.992 178.245 176.300 -0.077 0.000 0.977 165 D CA 0.935 54.883 54.000 -0.086 0.000 0.871 165 D CB -0.257 40.508 40.800 -0.059 0.000 0.925 165 D HN 0.052 nan 8.370 nan 0.000 0.485 166 S N -0.456 115.190 115.700 -0.090 0.000 2.548 166 S HA 0.166 4.612 4.470 -0.040 0.000 0.215 166 S C 1.156 175.707 174.600 -0.082 0.000 0.976 166 S CA -0.273 57.885 58.200 -0.071 0.000 0.908 166 S CB -0.096 63.068 63.200 -0.060 0.000 0.781 166 S HN 0.478 nan 8.310 nan 0.000 0.519 167 I N -1.624 118.879 120.570 -0.112 0.000 2.979 167 I HA 0.463 4.609 4.170 -0.040 0.000 0.337 167 I C 0.845 176.913 176.117 -0.082 0.000 1.453 167 I CA -0.432 60.808 61.300 -0.101 0.000 0.891 167 I CB 0.405 38.323 38.000 -0.137 0.000 1.887 167 I HN -0.148 nan 8.210 nan 0.000 0.546 168 K N 1.656 122.018 120.400 -0.063 0.000 2.097 168 K HA -0.046 4.250 4.320 -0.040 0.000 0.206 168 K C 0.729 177.317 176.600 -0.019 0.000 1.049 168 K CA 1.883 58.143 56.287 -0.044 0.000 0.933 168 K CB 0.120 32.600 32.500 -0.033 0.000 0.717 168 K HN 0.712 nan 8.250 nan 0.000 0.442 169 T N -1.549 112.996 114.554 -0.016 0.000 2.932 169 T HA 0.243 4.569 4.350 -0.040 0.000 0.289 169 T C -0.662 174.036 174.700 -0.004 0.000 1.039 169 T CA -1.104 60.995 62.100 -0.002 0.000 1.024 169 T CB 1.886 70.753 68.868 -0.002 0.000 1.090 169 T HN 0.086 nan 8.240 nan 0.000 0.496 170 K N 0.232 120.632 120.400 0.000 0.000 2.511 170 K HA 0.291 4.587 4.320 -0.040 0.000 0.280 170 K C 1.404 177.990 176.600 -0.024 0.000 1.008 170 K CA 1.356 57.632 56.287 -0.018 0.000 1.050 170 K CB -0.715 31.765 32.500 -0.034 0.000 0.889 170 K HN 1.150 nan 8.250 nan 0.000 0.484 171 G N 2.801 111.584 108.800 -0.028 0.000 2.195 171 G HA2 -0.196 3.741 3.960 -0.040 0.000 0.246 171 G HA3 -0.196 3.741 3.960 -0.040 0.000 0.246 171 G C -0.319 174.566 174.900 -0.026 0.000 0.984 171 G CA -0.059 45.025 45.100 -0.028 0.000 0.633 171 G HN 0.532 nan 8.290 nan 0.000 0.525 172 K N 1.265 121.649 120.400 -0.026 0.000 2.144 172 K HA 0.711 5.007 4.320 -0.040 0.000 0.270 172 K C 0.530 177.105 176.600 -0.041 0.000 1.005 172 K CA 0.384 56.652 56.287 -0.032 0.000 0.932 172 K CB 1.536 34.015 32.500 -0.036 0.000 1.021 172 K HN 0.791 nan 8.250 nan 0.000 0.462 173 S N -0.578 115.096 115.700 -0.043 0.000 2.627 173 S HA 0.892 5.338 4.470 -0.040 0.000 0.283 173 S C -1.215 173.355 174.600 -0.050 0.000 1.127 173 S CA -0.939 57.230 58.200 -0.053 0.000 0.863 173 S CB 2.156 65.331 63.200 -0.043 0.000 1.121 173 S HN 0.597 nan 8.310 nan 0.000 0.479 174 A N 0.662 123.451 122.820 -0.053 0.000 2.549 174 A HA 0.650 4.946 4.320 -0.040 0.000 0.297 174 A C -0.880 176.714 177.584 0.016 0.000 1.061 174 A CA -0.676 51.347 52.037 -0.023 0.000 0.690 174 A CB 1.237 20.221 19.000 -0.027 0.000 1.287 174 A HN 0.927 nan 8.150 nan 0.000 0.402 175 D N 0.245 120.666 120.400 0.034 0.000 2.506 175 D HA 0.112 4.729 4.640 -0.040 0.000 0.234 175 D C -1.210 175.186 176.300 0.159 0.000 1.143 175 D CA 1.104 55.138 54.000 0.056 0.000 0.871 175 D CB 0.254 41.071 40.800 0.027 0.000 1.190 175 D HN 0.364 nan 8.370 nan 0.000 0.459 176 F N 2.836 122.737 119.950 -0.083 0.000 2.706 176 F HA 0.089 4.599 4.527 -0.028 0.000 0.365 176 F C -0.205 175.556 175.800 -0.066 0.000 1.469 176 F CA -0.464 57.485 58.000 -0.086 0.000 1.110 176 F CB 0.344 39.254 39.000 -0.150 0.000 1.893 176 F HN 0.154 nan 8.300 nan 0.000 0.573 177 T N -1.541 112.929 114.554 -0.140 0.000 2.899 177 T HA 0.275 4.601 4.350 -0.040 0.000 0.284 177 T C 0.577 175.183 174.700 -0.157 0.000 1.004 177 T CA -0.408 61.621 62.100 -0.119 0.000 1.043 177 T CB 1.119 69.951 68.868 -0.061 0.000 1.013 177 T HN 0.392 nan 8.240 nan 0.000 0.518 178 N N -0.571 118.085 118.700 -0.074 0.000 2.735 178 N HA -0.178 4.539 4.740 -0.040 0.000 0.248 178 N C -0.930 174.552 175.510 -0.046 0.000 1.083 178 N CA 0.415 53.437 53.050 -0.047 0.000 0.703 178 N CB -1.476 36.978 38.487 -0.055 0.000 1.005 178 N HN 0.727 nan 8.380 nan 0.000 0.550 179 F N 1.773 121.627 119.950 -0.161 0.000 2.410 179 F HA 0.319 4.827 4.527 -0.032 0.000 0.349 179 F C 0.316 176.201 175.800 0.140 0.000 1.117 179 F CA -1.000 56.955 58.000 -0.076 0.000 1.104 179 F CB 0.862 39.789 39.000 -0.122 0.000 1.122 179 F HN -0.120 nan 8.300 nan 0.000 0.483 180 D N 8.606 128.542 120.400 -0.772 0.000 2.412 180 D HA 0.278 4.894 4.640 -0.040 0.000 0.224 180 D C -1.795 174.201 176.300 -0.507 0.000 1.093 180 D CA -2.534 51.222 54.000 -0.407 0.000 0.850 180 D CB 1.573 42.220 40.800 -0.256 0.000 1.046 180 D HN 0.289 nan 8.370 nan 0.000 0.507 181 P HA -0.062 nan 4.420 nan 0.000 0.230 181 P C 1.002 178.354 177.300 0.087 0.000 1.158 181 P CA 0.353 63.525 63.100 0.120 0.000 0.769 181 P CB 0.414 32.183 31.700 0.115 0.000 0.807 182 R N -0.117 120.441 120.500 0.096 0.000 2.193 182 R HA -0.013 4.303 4.340 -0.040 0.000 0.229 182 R C 2.408 178.724 176.300 0.028 0.000 1.110 182 R CA 1.236 57.396 56.100 0.099 0.000 0.988 182 R CB -1.002 29.339 30.300 0.068 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.297 109.082 108.800 -0.024 0.000 2.776 183 G HA2 -0.085 3.852 3.960 -0.040 0.000 0.209 183 G HA3 -0.085 3.852 3.960 -0.040 0.000 0.209 183 G C 1.108 176.052 174.900 0.073 0.000 1.145 183 G CA 0.089 45.191 45.100 0.002 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.455 120.817 121.223 0.081 0.000 2.640 184 L HA 0.369 4.685 4.340 -0.040 0.000 0.230 184 L C 0.182 177.088 176.870 0.059 0.000 1.123 184 L CA -0.384 54.514 54.840 0.097 0.000 0.900 184 L CB 0.234 42.322 42.059 0.049 0.000 1.146 184 L HN 0.039 nan 8.230 nan 0.000 0.484 185 L N 0.762 122.009 121.223 0.041 0.000 2.379 185 L HA 0.421 4.738 4.340 -0.040 0.000 0.269 185 L C -1.827 175.052 176.870 0.014 0.000 1.084 185 L CA -1.495 53.356 54.840 0.018 0.000 0.802 185 L CB 0.407 42.465 42.059 -0.002 0.000 1.175 185 L HN -0.199 nan 8.230 nan 0.000 0.448 186 P HA 0.167 nan 4.420 nan 0.000 0.279 186 P C -0.116 177.172 177.300 -0.020 0.000 1.282 186 P CA -0.362 62.736 63.100 -0.004 0.000 0.788 186 P CB 0.825 32.519 31.700 -0.009 0.000 1.139 187 E N -0.694 119.491 120.200 -0.024 0.000 2.047 187 E HA -0.062 4.265 4.350 -0.040 0.000 0.191 187 E C 0.834 177.405 176.600 -0.047 0.000 0.987 187 E CA 1.043 57.423 56.400 -0.033 0.000 0.799 187 E CB -0.183 29.498 29.700 -0.031 0.000 0.752 187 E HN 0.317 nan 8.360 nan 0.000 0.449 188 S N -0.187 115.476 115.700 -0.062 0.000 2.554 188 S HA 0.240 4.686 4.470 -0.040 0.000 0.278 188 S C 0.418 174.971 174.600 -0.078 0.000 1.242 188 S CA -0.540 57.611 58.200 -0.083 0.000 1.051 188 S CB 0.662 63.786 63.200 -0.128 0.000 0.986 188 S HN 0.145 nan 8.310 nan 0.000 0.502 189 L N 2.750 123.937 121.223 -0.059 0.000 2.741 189 L HA 0.281 4.597 4.340 -0.040 0.000 0.237 189 L C -0.152 176.746 176.870 0.048 0.000 1.178 189 L CA -0.296 54.536 54.840 -0.013 0.000 0.973 189 L CB -0.126 41.930 42.059 -0.005 0.000 1.255 189 L HN 0.534 nan 8.230 nan 0.000 0.498 190 D N 1.521 121.872 120.400 -0.082 0.000 2.533 190 D HA 0.090 4.706 4.640 -0.040 0.000 0.236 190 D C -0.410 175.788 176.300 -0.169 0.000 1.137 190 D CA 0.968 54.838 54.000 -0.217 0.000 0.867 190 D CB 0.383 40.813 40.800 -0.616 0.000 1.170 190 D HN 0.166 nan 8.370 nan 0.000 0.474 191 Y N -0.762 119.481 120.300 -0.096 0.000 2.655 191 Y HA 0.638 5.165 4.550 -0.039 0.000 0.336 191 Y C -1.346 174.534 175.900 -0.035 0.000 1.154 191 Y CA -1.497 56.545 58.100 -0.097 0.000 1.055 191 Y CB 0.996 39.451 38.460 -0.007 0.000 1.295 191 Y HN 0.216 nan 8.280 nan 0.000 0.465 192 W N 0.805 122.363 121.300 0.431 0.000 2.627 192 W HA 0.634 5.269 4.660 -0.041 0.000 0.339 192 W C -0.705 176.073 176.519 0.431 0.000 1.058 192 W CA -0.755 56.793 57.345 0.338 0.000 1.223 192 W CB 2.256 31.881 29.460 0.275 0.000 1.389 192 W HN 0.715 nan 8.180 nan 0.000 0.541 193 T N 2.292 117.204 114.554 0.596 0.000 2.916 193 T HA 0.652 4.979 4.350 -0.040 0.000 0.305 193 T C -1.685 173.276 174.700 0.435 0.000 1.119 193 T CA -0.232 62.136 62.100 0.446 0.000 1.008 193 T CB 1.401 70.481 68.868 0.353 0.000 1.129 193 T HN 0.339 nan 8.240 nan 0.000 0.480 194 Y N 1.907 122.345 120.300 0.230 0.000 2.656 194 Y HA 0.781 5.307 4.550 -0.040 0.000 0.334 194 Y C -3.282 172.749 175.900 0.219 0.000 1.179 194 Y CA -2.515 55.699 58.100 0.190 0.000 1.050 194 Y CB 0.711 39.269 38.460 0.164 0.000 1.308 194 Y HN 0.396 nan 8.280 nan 0.000 0.456 195 P HA 0.527 nan 4.420 nan 0.000 0.293 195 P C -0.505 176.876 177.300 0.136 0.000 1.300 195 P CA 0.330 63.459 63.100 0.048 0.000 0.792 195 P CB 1.931 33.697 31.700 0.110 0.000 0.925 196 G N 1.701 110.578 108.800 0.129 0.000 3.039 196 G HA2 0.646 4.582 3.960 -0.040 0.000 0.202 196 G HA3 0.646 4.582 3.960 -0.040 0.000 0.202 196 G C -1.011 174.062 174.900 0.287 0.000 1.151 196 G CA -0.377 44.915 45.100 0.320 0.000 0.836 196 G HN 0.644 nan 8.290 nan 0.000 0.598 197 S N -1.337 114.608 115.700 0.408 0.000 2.661 197 S HA 0.711 5.158 4.470 -0.040 0.000 0.285 197 S C -0.462 174.366 174.600 0.381 0.000 1.138 197 S CA -0.751 57.615 58.200 0.277 0.000 0.855 197 S CB 1.134 64.442 63.200 0.180 0.000 1.136 197 S HN 0.642 nan 8.310 nan 0.000 0.484 198 L N 1.577 122.922 121.223 0.204 0.000 2.483 198 L HA 0.211 4.528 4.340 -0.040 0.000 0.276 198 L C 1.770 178.759 176.870 0.199 0.000 1.213 198 L CA 0.179 55.143 54.840 0.207 0.000 0.843 198 L CB 0.381 42.479 42.059 0.065 0.000 1.107 198 L HN 1.090 nan 8.230 nan 0.000 0.487 199 T N -3.487 111.222 114.554 0.259 0.000 3.086 199 T HA 0.075 4.401 4.350 -0.040 0.000 0.250 199 T C 0.544 175.323 174.700 0.132 0.000 1.074 199 T CA 0.138 62.362 62.100 0.207 0.000 0.988 199 T CB -0.222 68.775 68.868 0.216 0.000 0.988 199 T HN 0.744 nan 8.240 nan 0.000 0.530 200 T N -0.985 113.494 114.554 -0.125 0.000 2.930 200 T HA 0.644 4.970 4.350 -0.040 0.000 0.290 200 T C -3.352 170.691 174.700 -1.094 0.000 1.052 200 T CA -2.528 59.133 62.100 -0.731 0.000 1.017 200 T CB 1.618 70.125 68.868 -0.601 0.000 1.137 200 T HN -0.224 nan 8.240 nan 0.000 0.511 201 P HA 0.114 nan 4.420 nan 0.000 0.263 201 P C -1.774 174.831 177.300 -1.159 0.000 1.175 201 P CA -0.928 60.966 63.100 -2.009 0.000 0.761 201 P CB 0.093 29.731 31.700 -3.436 0.000 0.794 202 P HA 0.090 nan 4.420 nan 0.000 0.253 202 P C 0.215 177.308 177.300 -0.344 0.000 1.260 202 P CA 0.221 62.982 63.100 -0.565 0.000 0.800 202 P CB 0.026 31.664 31.700 -0.104 0.000 1.162 203 L N -2.812 118.205 121.223 -0.345 0.000 4.089 203 L HA -0.197 4.119 4.340 -0.040 0.000 0.408 203 L C 0.266 177.113 176.870 -0.039 0.000 1.184 203 L CA 0.053 54.798 54.840 -0.158 0.000 0.947 203 L CB -2.266 39.714 42.059 -0.132 0.000 2.066 203 L HN 0.074 nan 8.230 nan 0.000 0.851 204 L N 0.611 121.811 121.223 -0.039 0.000 2.453 204 L HA 0.131 4.447 4.340 -0.040 0.000 0.272 204 L C 1.257 178.136 176.870 0.014 0.000 1.182 204 L CA 0.381 55.213 54.840 -0.013 0.000 0.858 204 L CB 0.440 42.476 42.059 -0.038 0.000 1.120 204 L HN 0.161 nan 8.230 nan 0.000 0.474 208 T N 3.997 118.392 114.554 -0.265 0.000 2.727 208 T HA 0.338 4.664 4.350 -0.040 0.000 0.298 208 T C -0.456 173.991 174.700 -0.423 0.000 0.942 208 T CA 0.109 62.047 62.100 -0.270 0.000 0.997 208 T CB 0.195 68.917 68.868 -0.243 0.000 0.917 208 T HN 0.496 nan 8.240 nan 0.000 0.487 209 W N 3.593 124.670 121.300 -0.372 0.000 2.316 209 W HA 0.547 5.181 4.660 -0.044 0.000 0.311 209 W C 0.036 176.421 176.519 -0.223 0.000 1.217 209 W CA -0.751 56.383 57.345 -0.352 0.000 1.199 209 W CB 0.526 29.631 29.460 -0.591 0.000 1.202 209 W HN 0.458 nan 8.180 nan 0.000 0.528 210 I N 4.657 125.254 120.570 0.043 0.000 2.466 210 I HA 0.206 4.352 4.170 -0.040 0.000 0.279 210 I C -0.859 175.322 176.117 0.106 0.000 1.033 210 I CA -0.853 60.442 61.300 -0.008 0.000 1.123 210 I CB 0.924 38.741 38.000 -0.305 0.000 1.237 210 I HN -0.082 nan 8.210 nan 0.000 0.460 211 V N 6.958 127.014 119.914 0.237 0.000 2.357 211 V HA 0.373 4.470 4.120 -0.040 0.000 0.284 211 V C 0.373 176.620 176.094 0.256 0.000 1.018 211 V CA -0.592 61.813 62.300 0.175 0.000 0.841 211 V CB 1.647 33.550 31.823 0.134 0.000 0.991 211 V HN 0.503 nan 8.190 nan 0.000 0.437 212 L N 4.157 125.430 121.223 0.083 0.000 2.426 212 L HA 0.243 4.559 4.340 -0.040 0.000 0.271 212 L C 1.647 178.567 176.870 0.085 0.000 1.169 212 L CA 0.002 54.872 54.840 0.049 0.000 0.836 212 L CB 0.537 42.590 42.059 -0.010 0.000 1.112 212 L HN 0.698 nan 8.230 nan 0.000 0.465 213 K N 2.079 122.368 120.400 -0.186 0.000 2.103 213 K HA -0.081 4.215 4.320 -0.040 0.000 0.204 213 K C 0.703 177.301 176.600 -0.003 0.000 1.052 213 K CA 0.837 56.963 56.287 -0.268 0.000 0.945 213 K CB 0.228 32.190 32.500 -0.896 0.000 0.722 213 K HN 0.600 nan 8.250 nan 0.000 0.443 214 E N 2.395 122.553 120.200 -0.069 0.000 2.223 214 E HA 0.129 4.455 4.350 -0.040 0.000 0.282 214 E C -2.355 174.269 176.600 0.040 0.000 1.046 214 E CA -2.723 53.665 56.400 -0.019 0.000 0.857 214 E CB 0.876 30.538 29.700 -0.063 0.000 1.055 214 E HN 0.132 nan 8.360 nan 0.000 0.409 215 P HA 0.103 nan 4.420 nan 0.000 0.274 215 P C -0.149 177.182 177.300 0.053 0.000 1.237 215 P CA -0.205 62.919 63.100 0.040 0.000 0.793 215 P CB 0.676 32.380 31.700 0.006 0.000 0.977 216 I N -2.085 118.523 120.570 0.064 0.000 2.577 216 I HA 0.465 4.611 4.170 -0.040 0.000 0.300 216 I C -0.180 175.984 176.117 0.078 0.000 0.990 216 I CA -0.540 60.801 61.300 0.069 0.000 1.283 216 I CB 1.148 39.197 38.000 0.081 0.000 1.411 216 I HN 0.066 nan 8.210 nan 0.000 0.515 217 S N 4.005 119.742 115.700 0.062 0.000 2.489 217 S HA 0.643 5.089 4.470 -0.040 0.000 0.291 217 S C -0.199 174.421 174.600 0.034 0.000 1.151 217 S CA -0.693 57.538 58.200 0.052 0.000 1.082 217 S CB 1.620 64.845 63.200 0.041 0.000 1.019 217 S HN 0.661 nan 8.310 nan 0.000 0.492 218 V N 0.664 120.583 119.914 0.009 0.000 3.001 218 V HA 0.886 4.982 4.120 -0.040 0.000 0.314 218 V C 0.061 176.121 176.094 -0.056 0.000 1.099 218 V CA -1.107 61.171 62.300 -0.038 0.000 0.989 218 V CB 1.637 33.398 31.823 -0.103 0.000 1.040 218 V HN 0.849 nan 8.190 nan 0.000 0.434 219 S N 1.151 116.808 115.700 -0.073 0.000 2.617 219 S HA 0.300 4.746 4.470 -0.040 0.000 0.269 219 S C 1.360 175.900 174.600 -0.099 0.000 1.292 219 S CA 0.382 58.542 58.200 -0.065 0.000 1.010 219 S CB 1.244 64.413 63.200 -0.051 0.000 0.944 219 S HN 1.428 nan 8.310 nan 0.000 0.536 220 S N 0.913 116.570 115.700 -0.071 0.000 2.374 220 S HA -0.189 4.257 4.470 -0.040 0.000 0.227 220 S C 1.539 176.081 174.600 -0.097 0.000 1.037 220 S CA 1.952 60.106 58.200 -0.075 0.000 1.024 220 S CB -0.846 62.329 63.200 -0.042 0.000 0.861 220 S HN 0.810 nan 8.310 nan 0.000 0.456 221 E N 1.056 121.207 120.200 -0.082 0.000 2.110 221 E HA -0.107 4.219 4.350 -0.040 0.000 0.193 221 E C 2.342 178.866 176.600 -0.127 0.000 0.988 221 E CA 1.203 57.554 56.400 -0.082 0.000 0.804 221 E CB -0.263 29.403 29.700 -0.056 0.000 0.745 221 E HN 0.641 nan 8.360 nan 0.000 0.458 222 Q N -0.020 119.679 119.800 -0.168 0.000 2.020 222 Q HA -0.104 4.213 4.340 -0.040 0.000 0.202 222 Q C 2.347 178.063 176.000 -0.474 0.000 0.982 222 Q CA 1.437 57.086 55.803 -0.256 0.000 0.838 222 Q CB -0.261 28.330 28.738 -0.244 0.000 0.899 222 Q HN 0.223 nan 8.270 nan 0.000 0.423 223 V N 0.797 120.400 119.914 -0.519 0.000 2.667 223 V HA -0.171 3.925 4.120 -0.040 0.000 0.252 223 V C 1.921 177.800 176.094 -0.359 0.000 1.065 223 V CA 1.117 63.000 62.300 -0.696 0.000 1.083 223 V CB -0.199 31.351 31.823 -0.456 0.000 0.692 223 V HN 0.319 nan 8.190 nan 0.000 0.468 224 L N -0.417 120.687 121.223 -0.198 0.000 2.131 224 L HA -0.180 4.136 4.340 -0.040 0.000 0.210 224 L C 2.529 179.355 176.870 -0.072 0.000 1.092 224 L CA 1.744 56.531 54.840 -0.089 0.000 0.759 224 L CB -0.432 41.594 42.059 -0.056 0.000 0.903 224 L HN 0.259 nan 8.230 nan 0.000 0.435 225 K N -1.053 119.285 120.400 -0.104 0.000 2.155 225 K HA -0.084 4.212 4.320 -0.040 0.000 0.203 225 K C 1.955 178.547 176.600 -0.013 0.000 1.052 225 K CA 0.844 57.099 56.287 -0.055 0.000 0.948 225 K CB -0.036 32.427 32.500 -0.061 0.000 0.728 225 K HN 0.026 nan 8.250 nan 0.000 0.448 226 F N 1.490 121.207 119.950 -0.388 0.000 2.091 226 F HA -0.171 4.339 4.527 -0.027 0.000 0.299 226 F C 1.828 177.460 175.800 -0.280 0.000 1.103 226 F CA 1.333 58.949 58.000 -0.640 0.000 1.228 226 F CB -0.626 37.542 39.000 -1.387 0.000 0.984 226 F HN -0.041 nan 8.300 nan 0.000 0.477 227 R N 0.195 120.745 120.500 0.082 0.000 2.339 227 R HA -0.056 4.260 4.340 -0.040 0.000 0.199 227 R C 1.575 177.958 176.300 0.139 0.000 1.018 227 R CA 0.425 56.671 56.100 0.243 0.000 1.036 227 R CB -0.211 30.206 30.300 0.195 0.000 0.899 227 R HN 0.314 nan 8.270 nan 0.000 0.473 228 K N 0.308 120.750 120.400 0.069 0.000 2.393 228 K HA 0.133 4.429 4.320 -0.040 0.000 0.193 228 K C 0.478 177.092 176.600 0.024 0.000 1.026 228 K CA 0.026 56.334 56.287 0.034 0.000 1.064 228 K CB 0.314 32.815 32.500 0.002 0.000 0.833 228 K HN 0.075 nan 8.250 nan 0.000 0.521 229 L N 1.471 122.721 121.223 0.044 0.000 2.479 229 L HA -0.005 4.311 4.340 -0.040 0.000 0.270 229 L C 0.158 177.025 176.870 -0.004 0.000 1.236 229 L CA 0.263 55.122 54.840 0.032 0.000 0.823 229 L CB 0.214 42.341 42.059 0.114 0.000 1.098 229 L HN 0.153 nan 8.230 nan 0.000 0.500 230 N N -0.172 118.517 118.700 -0.018 0.000 2.321 230 N HA 0.252 4.968 4.740 -0.040 0.000 0.299 230 N C -0.055 175.453 175.510 -0.003 0.000 1.048 230 N CA -0.689 52.347 53.050 -0.023 0.000 0.836 230 N CB 1.600 40.100 38.487 0.022 0.000 1.269 230 N HN 0.361 nan 8.380 nan 0.000 0.486 231 F N 0.552 120.527 119.950 0.042 0.000 2.259 231 F HA -0.046 4.436 4.527 -0.075 0.000 0.298 231 F C 1.630 177.406 175.800 -0.040 0.000 1.088 231 F CA 0.270 58.268 58.000 -0.003 0.000 1.358 231 F CB -0.266 38.741 39.000 0.012 0.000 1.040 231 F HN 0.481 nan 8.300 nan 0.000 0.505 232 N N 0.757 119.562 118.700 0.175 0.000 2.424 232 N HA 0.186 4.902 4.740 -0.040 0.000 0.257 232 N C 0.518 176.052 175.510 0.039 0.000 1.250 232 N CA 0.224 53.323 53.050 0.080 0.000 0.946 232 N CB 0.742 39.270 38.487 0.069 0.000 1.175 232 N HN 0.093 nan 8.380 nan 0.000 0.477 233 G N -0.688 108.120 108.800 0.014 0.000 2.562 233 G HA2 0.085 4.021 3.960 -0.040 0.000 0.275 233 G HA3 0.085 4.021 3.960 -0.040 0.000 0.275 233 G C -0.327 174.575 174.900 0.004 0.000 1.196 233 G CA -0.550 44.551 45.100 0.002 0.000 0.908 233 G HN 0.753 nan 8.290 nan 0.000 0.524 234 E N -0.613 119.586 120.200 -0.002 0.000 2.502 234 E HA 0.272 4.599 4.350 -0.040 0.000 0.261 234 E C 1.413 178.013 176.600 -0.001 0.000 0.974 234 E CA 1.033 57.432 56.400 -0.002 0.000 0.936 234 E CB 0.004 29.701 29.700 -0.006 0.000 0.926 234 E HN 1.053 nan 8.360 nan 0.000 0.459 235 G N 3.420 112.221 108.800 0.001 0.000 2.179 235 G HA2 -0.303 3.633 3.960 -0.040 0.000 0.260 235 G HA3 -0.303 3.633 3.960 -0.040 0.000 0.260 235 G C -0.032 174.870 174.900 0.003 0.000 0.977 235 G CA 0.584 45.684 45.100 0.001 0.000 0.641 235 G HN 0.600 nan 8.290 nan 0.000 0.533 236 E N 0.698 120.901 120.200 0.006 0.000 2.250 236 E HA 0.501 4.828 4.350 -0.040 0.000 0.265 236 E C -2.406 174.203 176.600 0.016 0.000 1.033 236 E CA -2.124 54.282 56.400 0.009 0.000 0.888 236 E CB 0.852 30.557 29.700 0.008 0.000 1.151 236 E HN 0.105 nan 8.360 nan 0.000 0.412 237 P HA -0.047 nan 4.420 nan 0.000 0.265 237 P C -0.827 176.497 177.300 0.040 0.000 1.193 237 P CA 0.231 63.347 63.100 0.025 0.000 0.765 237 P CB 0.397 32.111 31.700 0.023 0.000 0.823 238 E N 2.469 122.694 120.200 0.042 0.000 2.344 238 E HA 0.041 4.367 4.350 -0.040 0.000 0.270 238 E C -0.591 176.057 176.600 0.079 0.000 1.021 238 E CA -0.092 56.340 56.400 0.054 0.000 0.887 238 E CB 0.334 30.059 29.700 0.042 0.000 0.997 238 E HN 0.371 nan 8.360 nan 0.000 0.429 239 E N 4.889 125.157 120.200 0.113 0.000 2.267 239 E HA 0.205 4.531 4.350 -0.040 0.000 0.248 239 E C -0.639 176.057 176.600 0.161 0.000 0.899 239 E CA -0.429 56.080 56.400 0.182 0.000 0.764 239 E CB 1.151 31.008 29.700 0.261 0.000 1.227 239 E HN 0.509 nan 8.360 nan 0.000 0.421 240 L N 2.907 124.189 121.223 0.097 0.000 2.525 240 L HA 0.080 4.396 4.340 -0.040 0.000 0.278 240 L C 0.751 177.475 176.870 -0.242 0.000 1.218 240 L CA 0.436 55.276 54.840 -0.001 0.000 0.878 240 L CB 0.222 42.312 42.059 0.052 0.000 1.127 240 L HN 0.522 nan 8.230 nan 0.000 0.492 241 M N 6.110 125.426 119.600 -0.473 0.000 2.618 241 M HA 0.316 4.772 4.480 -0.040 0.000 0.322 241 M C -0.772 175.281 176.300 -0.411 0.000 1.471 241 M CA -0.293 54.331 55.300 -1.126 0.000 1.450 241 M CB -0.170 32.056 32.600 -0.624 0.000 1.444 241 M HN 0.454 nan 8.290 nan 0.000 0.471 242 V N 0.857 120.555 119.914 -0.360 0.000 3.114 242 V HA 0.568 4.664 4.120 -0.040 0.000 0.308 242 V C -0.395 175.685 176.094 -0.023 0.000 1.168 242 V CA -0.930 61.326 62.300 -0.073 0.000 1.015 242 V CB 1.954 33.870 31.823 0.154 0.000 1.050 242 V HN 0.728 nan 8.190 nan 0.000 0.433 243 D N 2.167 122.588 120.400 0.035 0.000 2.723 243 D HA -0.153 4.463 4.640 -0.040 0.000 0.236 243 D C 0.282 176.428 176.300 -0.256 0.000 1.138 243 D CA 1.384 55.451 54.000 0.111 0.000 0.676 243 D CB -0.919 39.955 40.800 0.123 0.000 1.069 243 D HN 1.076 nan 8.370 nan 0.000 0.430 244 N N 0.360 118.819 118.700 -0.402 0.000 2.802 244 N HA 0.053 4.769 4.740 -0.040 0.000 0.288 244 N C -0.111 175.075 175.510 -0.541 0.000 1.268 244 N CA -0.550 51.863 53.050 -1.062 0.000 1.035 244 N CB -0.455 37.581 38.487 -0.752 0.000 1.353 244 N HN 0.435 nan 8.380 nan 0.000 0.522 245 W N -0.535 120.624 121.300 -0.236 0.000 2.736 245 W HA 0.536 5.171 4.660 -0.041 0.000 0.335 245 W C -0.472 176.189 176.519 0.237 0.000 1.059 245 W CA -1.112 56.287 57.345 0.091 0.000 1.226 245 W CB 0.699 30.203 29.460 0.074 0.000 1.416 245 W HN -0.140 nan 8.180 nan 0.000 0.505 246 R N 4.081 124.825 120.500 0.407 0.000 2.357 246 R HA 0.371 4.688 4.340 -0.040 0.000 0.296 246 R C -2.060 174.399 176.300 0.266 0.000 1.052 246 R CA -1.405 54.811 56.100 0.193 0.000 0.988 246 R CB 1.216 31.651 30.300 0.226 0.000 1.025 246 R HN 0.174 nan 8.270 nan 0.000 0.469 247 P HA 0.072 nan 4.420 nan 0.000 0.274 247 P C -1.004 176.348 177.300 0.086 0.000 1.256 247 P CA -0.344 62.906 63.100 0.251 0.000 0.795 247 P CB 0.550 32.335 31.700 0.142 0.000 1.038 248 A N 1.771 124.624 122.820 0.055 0.000 2.531 248 A HA 0.123 4.420 4.320 -0.040 0.000 0.236 248 A C 0.440 178.002 177.584 -0.037 0.000 1.062 248 A CA 0.258 52.276 52.037 -0.031 0.000 0.760 248 A CB -0.470 18.506 19.000 -0.041 0.000 0.995 248 A HN 0.435 nan 8.150 nan 0.000 0.501 249 Q N 0.847 120.614 119.800 -0.055 0.000 2.241 249 Q HA 0.482 4.798 4.340 -0.040 0.000 0.262 249 Q C -2.529 173.445 176.000 -0.044 0.000 1.014 249 Q CA -2.093 53.686 55.803 -0.039 0.000 0.885 249 Q CB 0.389 29.117 28.738 -0.017 0.000 1.311 249 Q HN 0.478 nan 8.270 nan 0.000 0.461 250 P HA -0.015 nan 4.420 nan 0.000 0.264 250 P C 0.538 177.821 177.300 -0.028 0.000 1.193 250 P CA -0.083 62.998 63.100 -0.031 0.000 0.763 250 P CB 0.484 32.171 31.700 -0.021 0.000 0.810 251 L N 3.588 124.786 121.223 -0.043 0.000 2.141 251 L HA -0.116 4.200 4.340 -0.040 0.000 0.209 251 L C 1.049 177.917 176.870 -0.004 0.000 1.094 251 L CA 1.609 56.422 54.840 -0.045 0.000 0.763 251 L CB -0.566 41.451 42.059 -0.070 0.000 0.908 251 L HN 0.346 nan 8.230 nan 0.000 0.437 252 K N -0.506 119.892 120.400 -0.002 0.000 1.939 252 K HA -0.379 3.917 4.320 -0.040 0.000 0.165 252 K C 0.562 177.173 176.600 0.018 0.000 1.508 252 K CA 1.668 57.961 56.287 0.011 0.000 0.525 252 K CB -1.544 30.969 32.500 0.022 0.000 0.615 252 K HN 0.465 nan 8.250 nan 0.000 0.888 253 N N 2.543 121.261 118.700 0.030 0.000 3.303 253 N HA 0.048 4.764 4.740 -0.040 0.000 0.304 253 N C -0.699 174.840 175.510 0.049 0.000 1.302 253 N CA 0.107 53.176 53.050 0.033 0.000 1.213 253 N CB 0.138 38.644 38.487 0.032 0.000 1.481 253 N HN 0.163 nan 8.380 nan 0.000 0.546 254 R N 0.623 121.153 120.500 0.049 0.000 2.795 254 R HA 0.347 4.663 4.340 -0.040 0.000 0.275 254 R C -0.912 175.422 176.300 0.057 0.000 0.981 254 R CA -0.691 55.454 56.100 0.075 0.000 0.917 254 R CB 2.106 32.477 30.300 0.118 0.000 1.202 254 R HN 0.314 nan 8.270 nan 0.000 0.469 255 Q N 1.558 121.407 119.800 0.082 0.000 2.337 255 Q HA 0.469 4.785 4.340 -0.040 0.000 0.266 255 Q C -0.707 175.362 176.000 0.115 0.000 1.023 255 Q CA -0.636 55.210 55.803 0.071 0.000 0.829 255 Q CB 2.570 31.344 28.738 0.060 0.000 1.306 255 Q HN 0.411 nan 8.270 nan 0.000 0.449 256 I N 2.494 123.118 120.570 0.089 0.000 2.353 256 I HA 0.295 4.441 4.170 -0.040 0.000 0.293 256 I C -0.132 176.083 176.117 0.164 0.000 0.992 256 I CA -0.449 60.942 61.300 0.152 0.000 1.268 256 I CB 0.906 38.937 38.000 0.051 0.000 1.387 256 I HN 0.308 nan 8.210 nan 0.000 0.478 257 K N 4.874 125.402 120.400 0.213 0.000 2.164 257 K HA 0.763 5.059 4.320 -0.040 0.000 0.258 257 K C -0.638 176.067 176.600 0.175 0.000 0.951 257 K CA -0.657 55.715 56.287 0.142 0.000 0.844 257 K CB 2.183 34.739 32.500 0.094 0.000 1.099 257 K HN 0.686 nan 8.250 nan 0.000 0.435 258 A N 0.790 123.621 122.820 0.019 0.000 2.324 258 A HA 0.271 4.567 4.320 -0.040 0.000 0.330 258 A C 0.747 178.146 177.584 -0.308 0.000 1.165 258 A CA -0.595 51.301 52.037 -0.234 0.000 0.813 258 A CB 0.985 19.628 19.000 -0.596 0.000 1.197 258 A HN 0.788 nan 8.150 nan 0.000 0.484 259 S N 0.697 116.115 115.700 -0.471 0.000 2.562 259 S HA 0.286 4.733 4.470 -0.040 0.000 0.221 259 S C 0.152 174.778 174.600 0.043 0.000 0.975 259 S CA 0.401 58.379 58.200 -0.370 0.000 0.918 259 S CB -0.746 61.823 63.200 -1.052 0.000 0.772 259 S HN 1.155 nan 8.310 nan 0.000 0.531 260 F N -0.143 119.756 119.950 -0.086 0.000 2.629 260 F HA 0.851 5.354 4.527 -0.040 0.000 0.316 260 F C -0.579 175.040 175.800 -0.303 0.000 1.081 260 F CA -1.596 56.272 58.000 -0.219 0.000 0.954 260 F CB 1.057 39.901 39.000 -0.259 0.000 1.337 260 F HN -0.248 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.174 120.400 -0.377 0.000 2.780 261 K HA 0.000 4.296 4.320 -0.040 0.000 0.191 261 K CA 0.000 56.082 56.287 -0.342 0.000 0.838 261 K CB 0.000 32.225 32.500 -0.458 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543