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 2gtn_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGHRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLAXX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLAQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.370 176.300 0.117 0.000 0.893 5 R CA 0.000 56.182 56.100 0.136 0.000 0.921 5 R CB 0.000 30.400 30.300 0.167 0.000 0.687 6 P HA 0.175 nan 4.420 nan 0.000 0.275 6 P C -0.719 176.609 177.300 0.047 0.000 1.266 6 P CA -0.353 62.737 63.100 -0.016 0.000 0.793 6 P CB 0.536 32.126 31.700 -0.182 0.000 1.074 7 T N -1.864 112.682 114.554 -0.013 0.000 2.817 7 T HA 0.475 5.533 4.350 1.179 0.000 0.293 7 T C -0.265 174.438 174.700 0.005 0.000 0.964 7 T CA -0.475 61.672 62.100 0.078 0.000 1.085 7 T CB -0.040 68.861 68.868 0.056 0.000 0.921 7 T HN 0.155 nan 8.240 nan 0.000 0.502 8 F N 2.742 122.717 119.950 0.041 0.000 2.450 8 F HA 0.570 5.804 4.527 1.177 0.000 0.332 8 F C 0.015 175.891 175.800 0.127 0.000 1.093 8 F CA -1.061 56.954 58.000 0.024 0.000 1.003 8 F CB 1.455 40.443 39.000 -0.020 0.000 1.151 8 F HN 0.759 nan 8.300 nan 0.000 0.474 9 Y N -0.220 120.182 120.300 0.170 0.000 2.562 9 Y HA 0.890 6.148 4.550 1.180 0.000 0.343 9 Y C -1.086 174.922 175.900 0.179 0.000 1.025 9 Y CA -1.701 56.484 58.100 0.142 0.000 1.082 9 Y CB 1.160 39.667 38.460 0.079 0.000 1.264 9 Y HN 0.478 nan 8.280 nan 0.000 0.478 10 R N 1.506 122.160 120.500 0.257 0.000 2.664 10 R HA 0.558 5.606 4.340 1.179 0.000 0.286 10 R C -1.371 175.078 176.300 0.248 0.000 0.967 10 R CA -0.904 55.308 56.100 0.187 0.000 0.933 10 R CB 1.797 32.198 30.300 0.167 0.000 1.146 10 R HN 0.820 nan 8.270 nan 0.000 0.468 11 Q N 0.785 120.722 119.800 0.229 0.000 2.320 11 Q HA 0.177 5.225 4.340 1.179 0.000 0.272 11 Q C -1.566 174.572 176.000 0.229 0.000 1.023 11 Q CA -0.579 55.359 55.803 0.225 0.000 0.855 11 Q CB 2.249 31.127 28.738 0.234 0.000 1.367 11 Q HN 0.675 nan 8.270 nan 0.000 0.406 12 E N 4.001 124.304 120.200 0.172 0.000 2.200 12 E HA 0.413 5.470 4.350 1.179 0.000 0.283 12 E C -1.409 175.267 176.600 0.127 0.000 1.015 12 E CA -0.299 56.203 56.400 0.170 0.000 0.819 12 E CB 0.686 30.459 29.700 0.122 0.000 1.081 12 E HN 0.499 nan 8.360 nan 0.000 0.397 13 L N 4.826 126.146 121.223 0.161 0.000 2.372 13 L HA 0.326 5.374 4.340 1.179 0.000 0.273 13 L C -0.868 176.075 176.870 0.122 0.000 0.989 13 L CA -1.045 53.829 54.840 0.057 0.000 0.841 13 L CB 1.427 43.384 42.059 -0.171 0.000 1.225 13 L HN 0.628 nan 8.230 nan 0.000 0.414 14 N N 3.692 122.438 118.700 0.077 0.000 2.629 14 N HA -0.256 5.192 4.740 1.179 0.000 0.278 14 N C 0.159 175.729 175.510 0.100 0.000 1.102 14 N CA 1.112 54.207 53.050 0.075 0.000 0.759 14 N CB -0.993 37.532 38.487 0.064 0.000 0.911 14 N HN 0.823 nan 8.380 nan 0.000 0.553 15 K N -4.247 116.208 120.400 0.092 0.000 3.547 15 K HA -0.234 4.794 4.320 1.179 0.000 0.309 15 K C 0.155 176.812 176.600 0.096 0.000 1.324 15 K CA 1.712 58.047 56.287 0.080 0.000 0.988 15 K CB -1.420 31.113 32.500 0.055 0.000 1.261 15 K HN 0.604 nan 8.250 nan 0.000 0.444 16 T N 0.203 114.851 114.554 0.156 0.000 2.906 16 T HA 0.583 5.641 4.350 1.179 0.000 0.295 16 T C -1.002 173.850 174.700 0.252 0.000 1.061 16 T CA -0.892 61.298 62.100 0.151 0.000 1.000 16 T CB 1.060 69.975 68.868 0.078 0.000 1.103 16 T HN 0.126 nan 8.240 nan 0.000 0.486 17 I N 3.272 123.940 120.570 0.164 0.000 2.416 17 I HA 0.292 5.169 4.170 1.179 0.000 0.288 17 I C -0.442 175.812 176.117 0.228 0.000 1.051 17 I CA -0.738 60.690 61.300 0.213 0.000 1.375 17 I CB 0.436 38.514 38.000 0.131 0.000 1.407 17 I HN 0.664 nan 8.210 nan 0.000 0.516 18 W N 4.892 126.277 121.300 0.141 0.000 2.478 18 W HA 0.467 5.834 4.660 1.179 0.000 0.318 18 W C 0.360 176.942 176.519 0.105 0.000 1.062 18 W CA -0.538 56.934 57.345 0.211 0.000 1.210 18 W CB 0.961 30.517 29.460 0.161 0.000 1.325 18 W HN 0.438 nan 8.180 nan 0.000 0.496 19 E N 3.270 123.629 120.200 0.265 0.000 2.235 19 E HA 0.503 5.561 4.350 1.179 0.000 0.252 19 E C -1.308 175.323 176.600 0.051 0.000 0.886 19 E CA -0.557 55.919 56.400 0.127 0.000 0.767 19 E CB 1.047 30.836 29.700 0.148 0.000 1.205 19 E HN 0.345 nan 8.360 nan 0.000 0.421 20 V N 1.189 121.036 119.914 -0.111 0.000 3.040 20 V HA 0.738 5.565 4.120 1.179 0.000 0.312 20 V C -2.808 172.845 176.094 -0.735 0.000 1.115 20 V CA -2.885 59.188 62.300 -0.378 0.000 0.998 20 V CB 1.609 33.282 31.823 -0.250 0.000 1.042 20 V HN 0.498 nan 8.190 nan 0.000 0.433 21 P HA 0.140 nan 4.420 nan 0.000 0.268 21 P C 0.790 177.901 177.300 -0.314 0.000 1.205 21 P CA 0.304 62.806 63.100 -0.997 0.000 0.771 21 P CB 0.414 31.560 31.700 -0.924 0.000 0.858 22 E N 4.471 124.599 120.200 -0.120 0.000 2.219 22 E HA -0.319 4.739 4.350 1.179 0.000 0.198 22 E C 1.704 178.281 176.600 -0.038 0.000 0.998 22 E CA 0.958 57.399 56.400 0.069 0.000 0.818 22 E CB -0.439 29.249 29.700 -0.020 0.000 0.741 22 E HN 0.347 nan 8.360 nan 0.000 0.477 23 R N 0.406 120.761 120.500 -0.241 0.000 2.170 23 R HA -0.157 4.891 4.340 1.179 0.000 0.242 23 R C -0.072 175.994 176.300 -0.391 0.000 1.145 23 R CA 1.067 56.936 56.100 -0.386 0.000 0.984 23 R CB -0.282 29.631 30.300 -0.645 0.000 0.869 23 R HN 0.281 nan 8.270 nan 0.000 0.455 24 Y N 1.579 121.904 120.300 0.042 0.000 2.353 24 Y HA 0.323 5.580 4.550 1.179 0.000 0.340 24 Y C 0.000 176.037 175.900 0.228 0.000 0.972 24 Y CA -1.025 57.141 58.100 0.110 0.000 1.157 24 Y CB 1.397 39.892 38.460 0.059 0.000 1.157 24 Y HN 0.029 nan 8.280 nan 0.000 0.495 25 Q N 1.868 121.883 119.800 0.359 0.000 2.399 25 Q HA 0.312 5.360 4.340 1.179 0.000 0.276 25 Q C -0.328 175.812 176.000 0.234 0.000 1.098 25 Q CA -0.959 55.004 55.803 0.266 0.000 0.827 25 Q CB 1.785 30.625 28.738 0.169 0.000 1.386 25 Q HN 0.725 nan 8.270 nan 0.000 0.443 26 N N 0.375 119.160 118.700 0.141 0.000 2.714 26 N HA -0.174 5.274 4.740 1.179 0.000 0.253 26 N C -0.593 174.967 175.510 0.083 0.000 1.024 26 N CA 0.385 53.486 53.050 0.086 0.000 0.726 26 N CB -1.067 37.451 38.487 0.052 0.000 0.908 26 N HN 0.459 nan 8.380 nan 0.000 0.542 27 L N 0.078 121.348 121.223 0.079 0.000 2.540 27 L HA 0.074 5.121 4.340 1.179 0.000 0.276 27 L C 0.961 177.780 176.870 -0.084 0.000 1.212 27 L CA 1.119 55.941 54.840 -0.029 0.000 0.893 27 L CB 0.545 42.536 42.059 -0.114 0.000 1.138 27 L HN 0.329 nan 8.230 nan 0.000 0.491 28 S N 5.547 121.184 115.700 -0.106 0.000 2.779 28 S HA 0.508 5.685 4.470 1.179 0.000 0.293 28 S C -2.515 172.016 174.600 -0.115 0.000 1.150 28 S CA -1.195 56.953 58.200 -0.087 0.000 1.057 28 S CB 1.728 64.910 63.200 -0.029 0.000 1.021 28 S HN 0.285 nan 8.310 nan 0.000 0.485 29 P HA 0.058 nan 4.420 nan 0.000 0.262 29 P C 0.386 177.659 177.300 -0.045 0.000 1.182 29 P CA -0.099 62.937 63.100 -0.108 0.000 0.761 29 P CB 0.809 32.464 31.700 -0.074 0.000 0.795 30 V N 2.273 122.175 119.914 -0.020 0.000 2.581 30 V HA 0.393 5.220 4.120 1.179 0.000 0.240 30 V C 1.108 177.211 176.094 0.014 0.000 1.054 30 V CA 1.733 64.035 62.300 0.004 0.000 1.076 30 V CB -0.471 31.363 31.823 0.017 0.000 0.748 30 V HN 0.885 nan 8.190 nan 0.000 0.474 31 G N -1.283 107.533 108.800 0.028 0.000 2.317 31 G HA2 0.459 5.126 3.960 1.179 0.000 0.293 31 G HA3 0.459 5.126 3.960 1.179 0.000 0.293 31 G C -1.179 173.749 174.900 0.046 0.000 1.287 31 G CA 0.253 45.371 45.100 0.030 0.000 0.850 31 G HN 0.103 nan 8.290 nan 0.000 0.515 32 S N -2.173 113.543 115.700 0.025 0.000 2.806 32 S HA 0.988 6.166 4.470 1.179 0.000 0.306 32 S C 0.150 174.732 174.600 -0.030 0.000 1.167 32 S CA 0.073 58.282 58.200 0.016 0.000 0.847 32 S CB 1.706 64.918 63.200 0.020 0.000 1.216 32 S HN 2.002 nan 8.310 nan 0.000 0.532 33 G N -0.570 108.190 108.800 -0.066 0.000 2.634 33 G HA2 0.586 5.254 3.960 1.179 0.000 0.309 33 G HA3 0.586 5.254 3.960 1.179 0.000 0.309 33 G C 0.210 175.012 174.900 -0.164 0.000 1.299 33 G CA 0.091 45.102 45.100 -0.147 0.000 0.798 33 G HN 0.795 nan 8.290 nan 0.000 0.490 34 A N -1.238 121.414 122.820 -0.280 0.000 2.016 34 A HA 0.213 5.241 4.320 1.179 0.000 0.217 34 A C 1.547 179.092 177.584 -0.065 0.000 1.162 34 A CA 1.198 53.118 52.037 -0.194 0.000 0.662 34 A CB -0.499 18.352 19.000 -0.248 0.000 0.812 34 A HN 0.620 nan 8.150 nan 0.000 0.450 35 Y N -1.011 119.118 120.300 -0.285 0.000 2.500 35 Y HA 0.382 5.640 4.550 1.181 0.000 0.270 35 Y C 1.331 177.044 175.900 -0.311 0.000 1.134 35 Y CA -0.323 57.539 58.100 -0.396 0.000 1.293 35 Y CB 0.401 38.469 38.460 -0.653 0.000 1.063 35 Y HN 0.462 nan 8.280 nan 0.000 0.534 36 G N -0.601 108.145 108.800 -0.089 0.000 2.322 36 G HA2 0.323 4.991 3.960 1.179 0.000 0.295 36 G HA3 0.323 4.991 3.960 1.179 0.000 0.295 36 G C -1.734 173.141 174.900 -0.040 0.000 1.369 36 G CA -0.722 44.315 45.100 -0.105 0.000 0.821 36 G HN -0.154 nan 8.290 nan 0.000 0.536 37 S N -1.538 114.164 115.700 0.004 0.000 2.542 37 S HA 0.800 5.978 4.470 1.179 0.000 0.293 37 S C -0.673 174.115 174.600 0.314 0.000 1.089 37 S CA -0.511 57.788 58.200 0.166 0.000 0.961 37 S CB 1.913 65.287 63.200 0.290 0.000 1.062 37 S HN 0.949 nan 8.310 nan 0.000 0.483 38 V N 2.016 122.098 119.914 0.280 0.000 2.656 38 V HA 0.526 5.353 4.120 1.179 0.000 0.307 38 V C -0.615 175.546 176.094 0.111 0.000 1.051 38 V CA -0.662 61.789 62.300 0.251 0.000 0.893 38 V CB 1.576 33.477 31.823 0.129 0.000 0.999 38 V HN 0.989 nan 8.190 nan 0.000 0.426 39 C N 3.354 122.662 119.300 0.013 0.000 2.456 39 C HA 0.856 6.024 4.460 1.179 0.000 0.325 39 C C 0.819 175.781 174.990 -0.047 0.000 1.217 39 C CA -0.752 58.163 59.018 -0.170 0.000 1.687 39 C CB 1.272 28.686 27.740 -0.543 0.000 2.270 39 C HN 1.030 nan 8.230 nan 0.000 0.499 40 A N 2.128 124.931 122.820 -0.029 0.000 2.351 40 A HA 0.810 5.838 4.320 1.179 0.000 0.257 40 A C 0.073 177.679 177.584 0.037 0.000 1.087 40 A CA 0.267 52.317 52.037 0.021 0.000 0.798 40 A CB 0.308 19.328 19.000 0.033 0.000 1.033 40 A HN 1.583 nan 8.150 nan 0.000 0.488 41 A N 0.427 123.305 122.820 0.098 0.000 2.602 41 A HA 0.672 5.699 4.320 1.179 0.000 0.290 41 A C -1.328 176.407 177.584 0.253 0.000 1.114 41 A CA -0.477 51.665 52.037 0.174 0.000 0.683 41 A CB 0.675 19.789 19.000 0.190 0.000 1.281 41 A HN 1.447 nan 8.150 nan 0.000 0.416 42 F N 1.291 121.331 119.950 0.150 0.000 2.427 42 F HA 0.537 5.773 4.527 1.182 0.000 0.346 42 F C -0.316 175.597 175.800 0.188 0.000 1.120 42 F CA -0.411 57.674 58.000 0.142 0.000 1.033 42 F CB 1.230 40.281 39.000 0.085 0.000 1.126 42 F HN 0.534 nan 8.300 nan 0.000 0.462 43 D N 4.059 124.278 120.400 -0.301 0.000 2.347 43 D HA 0.098 5.445 4.640 1.179 0.000 0.235 43 D C 1.196 177.264 176.300 -0.386 0.000 1.149 43 D CA -0.013 53.888 54.000 -0.165 0.000 0.850 43 D CB 1.431 42.222 40.800 -0.014 0.000 1.061 43 D HN 0.707 nan 8.370 nan 0.000 0.487 44 T N 1.534 116.031 114.554 -0.094 0.000 2.962 44 T HA -0.152 4.905 4.350 1.179 0.000 0.270 44 T C 1.673 176.361 174.700 -0.020 0.000 1.088 44 T CA 0.729 62.878 62.100 0.082 0.000 1.127 44 T CB 0.076 69.020 68.868 0.126 0.000 0.883 44 T HN 0.107 nan 8.240 nan 0.000 0.493 45 K N 1.611 121.948 120.400 -0.105 0.000 2.057 45 K HA -0.027 5.001 4.320 1.179 0.000 0.207 45 K C 2.533 179.095 176.600 -0.063 0.000 1.049 45 K CA 1.947 58.185 56.287 -0.082 0.000 0.931 45 K CB -0.659 31.778 32.500 -0.105 0.000 0.714 45 K HN 0.729 nan 8.250 nan 0.000 0.440 46 T N -5.153 109.344 114.554 -0.095 0.000 2.990 46 T HA 0.225 5.283 4.350 1.179 0.000 0.250 46 T C 1.287 175.981 174.700 -0.010 0.000 1.041 46 T CA 0.361 62.413 62.100 -0.080 0.000 1.010 46 T CB 0.368 69.163 68.868 -0.122 0.000 1.003 46 T HN 0.217 nan 8.240 nan 0.000 0.499 47 G N 1.575 110.289 108.800 -0.143 0.000 2.225 47 G HA2 -0.235 4.432 3.960 1.179 0.000 0.267 47 G HA3 -0.235 4.432 3.960 1.179 0.000 0.267 47 G C -0.107 174.689 174.900 -0.174 0.000 1.024 47 G CA 0.423 45.403 45.100 -0.199 0.000 0.784 47 G HN 0.783 nan 8.290 nan 0.000 0.507 48 H N -0.592 118.238 119.070 -0.402 0.000 2.616 48 H HA 0.475 5.739 4.556 1.180 0.000 0.353 48 H C 0.446 175.645 175.328 -0.214 0.000 1.170 48 H CA -1.022 54.914 56.048 -0.185 0.000 1.212 48 H CB 1.163 30.920 29.762 -0.009 0.000 1.653 48 H HN 0.121 nan 8.280 nan 0.000 0.537 49 R N 1.384 121.904 120.500 0.033 0.000 2.404 49 R HA 0.345 5.393 4.340 1.179 0.000 0.291 49 R C -0.494 175.887 176.300 0.135 0.000 1.025 49 R CA -0.600 55.547 56.100 0.079 0.000 0.991 49 R CB 1.594 31.955 30.300 0.101 0.000 1.053 49 R HN 0.379 nan 8.270 nan 0.000 0.479 50 V N -1.723 118.264 119.914 0.121 0.000 3.102 50 V HA 0.871 5.699 4.120 1.179 0.000 0.312 50 V C -0.646 175.490 176.094 0.070 0.000 1.135 50 V CA -1.223 61.137 62.300 0.101 0.000 1.022 50 V CB 2.002 33.877 31.823 0.087 0.000 1.056 50 V HN 0.832 nan 8.190 nan 0.000 0.436 51 A N 1.954 124.802 122.820 0.048 0.000 2.304 51 A HA 0.849 5.876 4.320 1.179 0.000 0.323 51 A C -0.595 177.005 177.584 0.027 0.000 1.195 51 A CA -0.644 51.419 52.037 0.045 0.000 0.826 51 A CB 1.306 20.337 19.000 0.052 0.000 1.184 51 A HN 1.406 nan 8.150 nan 0.000 0.496 52 V N 3.216 123.174 119.914 0.073 0.000 2.378 52 V HA 0.404 5.231 4.120 1.179 0.000 0.288 52 V C 0.095 176.359 176.094 0.285 0.000 1.016 52 V CA -0.638 61.748 62.300 0.142 0.000 0.840 52 V CB 1.362 33.327 31.823 0.237 0.000 0.994 52 V HN 0.895 nan 8.190 nan 0.000 0.431 53 K N 4.592 125.077 120.400 0.142 0.000 2.235 53 K HA 0.459 5.487 4.320 1.179 0.000 0.266 53 K C -0.495 176.017 176.600 -0.146 0.000 0.980 53 K CA -0.708 55.632 56.287 0.088 0.000 0.849 53 K CB 1.307 33.811 32.500 0.006 0.000 1.098 53 K HN 0.650 nan 8.250 nan 0.000 0.445 54 K N 6.719 126.893 120.400 -0.375 0.000 2.253 54 K HA 0.217 5.245 4.320 1.179 0.000 0.277 54 K C -0.407 175.814 176.600 -0.631 0.000 1.053 54 K CA -0.532 55.184 56.287 -0.952 0.000 0.892 54 K CB 0.580 32.095 32.500 -1.642 0.000 1.102 54 K HN 0.628 nan 8.250 nan 0.000 0.469 55 L N 2.798 123.668 121.223 -0.589 0.000 2.490 55 L HA 0.009 5.057 4.340 1.179 0.000 0.274 55 L C 0.711 177.339 176.870 -0.404 0.000 1.201 55 L CA -0.012 54.574 54.840 -0.424 0.000 0.869 55 L CB 1.037 42.852 42.059 -0.407 0.000 1.123 55 L HN 0.631 nan 8.230 nan 0.000 0.484 56 S N 5.150 120.686 115.700 -0.274 0.000 2.416 56 S HA 0.189 5.366 4.470 1.179 0.000 0.287 56 S C 0.412 174.931 174.600 -0.135 0.000 1.139 56 S CA -0.576 57.508 58.200 -0.192 0.000 1.058 56 S CB -0.122 63.019 63.200 -0.099 0.000 0.967 56 S HN 0.668 nan 8.310 nan 0.000 0.495 57 R N 3.060 123.442 120.500 -0.197 0.000 3.267 57 R HA -0.096 4.952 4.340 1.179 0.000 0.254 57 R C -2.163 174.012 176.300 -0.209 0.000 0.993 57 R CA 0.701 56.687 56.100 -0.191 0.000 0.670 57 R CB -2.299 27.889 30.300 -0.186 0.000 1.125 57 R HN 0.591 nan 8.270 nan 0.000 0.434 58 P HA -0.139 nan 4.420 nan 0.000 0.219 58 P C 0.531 177.347 177.300 -0.807 0.000 1.146 58 P CA 1.346 63.983 63.100 -0.773 0.000 0.808 58 P CB 0.009 30.905 31.700 -1.340 0.000 0.779 59 F N -0.976 118.912 119.950 -0.103 0.000 2.881 59 F HA 0.373 5.605 4.527 1.174 0.000 0.343 59 F C 2.039 177.778 175.800 -0.102 0.000 1.233 59 F CA -0.806 57.146 58.000 -0.081 0.000 1.262 59 F CB -0.778 38.156 39.000 -0.110 0.000 0.980 59 F HN -0.174 nan 8.300 nan 0.000 0.506 60 Q N 1.495 121.241 119.800 -0.090 0.000 2.181 60 Q HA -0.095 4.953 4.340 1.179 0.000 0.205 60 Q C 0.497 176.425 176.000 -0.120 0.000 0.980 60 Q CA 1.479 57.154 55.803 -0.214 0.000 0.862 60 Q CB 0.340 28.705 28.738 -0.622 0.000 0.905 60 Q HN 0.474 nan 8.270 nan 0.000 0.429 61 S N -2.203 113.482 115.700 -0.025 0.000 2.643 61 S HA 0.166 5.344 4.470 1.179 0.000 0.266 61 S C 0.592 175.249 174.600 0.095 0.000 1.130 61 S CA -0.406 57.807 58.200 0.022 0.000 0.817 61 S CB -0.121 63.074 63.200 -0.008 0.000 1.107 61 S HN 0.239 nan 8.310 nan 0.000 0.471 62 I N 0.558 121.188 120.570 0.100 0.000 2.546 62 I HA 0.067 4.945 4.170 1.179 0.000 0.255 62 I C 1.878 178.009 176.117 0.023 0.000 1.163 62 I CA 1.576 62.961 61.300 0.143 0.000 1.457 62 I CB -1.715 36.402 38.000 0.195 0.000 1.092 62 I HN 0.828 nan 8.210 nan 0.000 0.434 63 I N 1.500 122.080 120.570 0.017 0.000 2.233 63 I HA -0.224 4.653 4.170 1.179 0.000 0.243 63 I C 2.538 178.593 176.117 -0.103 0.000 1.093 63 I CA 1.746 63.014 61.300 -0.054 0.000 1.380 63 I CB -0.782 37.205 38.000 -0.023 0.000 1.067 63 I HN 0.058 nan 8.210 nan 0.000 0.413 64 H N 1.217 120.192 119.070 -0.159 0.000 2.319 64 H HA -0.011 5.253 4.556 1.181 0.000 0.299 64 H C 2.310 177.516 175.328 -0.202 0.000 1.092 64 H CA 2.008 57.928 56.048 -0.213 0.000 1.302 64 H CB -0.662 28.987 29.762 -0.189 0.000 1.373 64 H HN 0.527 nan 8.280 nan 0.000 0.497 65 A N 0.571 123.423 122.820 0.054 0.000 1.898 65 A HA -0.189 4.839 4.320 1.179 0.000 0.216 65 A C 2.217 179.725 177.584 -0.126 0.000 1.181 65 A CA 1.753 53.894 52.037 0.173 0.000 0.620 65 A CB -0.417 18.819 19.000 0.393 0.000 0.819 65 A HN 0.380 nan 8.150 nan 0.000 0.442 66 K N -0.406 119.665 120.400 -0.548 0.000 2.097 66 K HA -0.143 4.884 4.320 1.179 0.000 0.205 66 K C 2.332 178.676 176.600 -0.427 0.000 1.050 66 K CA 1.318 57.019 56.287 -0.977 0.000 0.938 66 K CB -0.178 31.656 32.500 -1.110 0.000 0.718 66 K HN 0.465 nan 8.250 nan 0.000 0.442 67 R N 0.063 120.362 120.500 -0.335 0.000 2.096 67 R HA -0.104 4.943 4.340 1.179 0.000 0.235 67 R C 1.672 177.828 176.300 -0.242 0.000 1.127 67 R CA 1.894 57.812 56.100 -0.304 0.000 0.968 67 R CB -0.292 29.705 30.300 -0.504 0.000 0.861 67 R HN 0.131 nan 8.270 nan 0.000 0.440 68 T N 0.099 114.520 114.554 -0.222 0.000 2.708 68 T HA -0.194 4.864 4.350 1.179 0.000 0.266 68 T C 1.365 176.047 174.700 -0.030 0.000 1.037 68 T CA 1.609 63.614 62.100 -0.159 0.000 1.146 68 T CB -0.455 68.288 68.868 -0.208 0.000 0.865 68 T HN 0.422 nan 8.240 nan 0.000 0.435 69 Y N 1.994 122.238 120.300 -0.094 0.000 2.145 69 Y HA -0.134 5.135 4.550 1.199 0.000 0.286 69 Y C 2.749 178.519 175.900 -0.216 0.000 1.145 69 Y CA 1.649 59.692 58.100 -0.095 0.000 1.148 69 Y CB -0.107 38.320 38.460 -0.054 0.000 0.981 69 Y HN -0.026 nan 8.280 nan 0.000 0.507 70 R N 0.595 120.944 120.500 -0.252 0.000 2.083 70 R HA -0.244 4.804 4.340 1.179 0.000 0.237 70 R C 2.322 178.569 176.300 -0.089 0.000 1.137 70 R CA 2.092 58.118 56.100 -0.123 0.000 0.951 70 R CB -0.497 29.891 30.300 0.146 0.000 0.851 70 R HN 0.544 nan 8.270 nan 0.000 0.434 71 E N 0.434 120.592 120.200 -0.070 0.000 2.058 71 E HA -0.216 4.841 4.350 1.179 0.000 0.194 71 E C 2.146 178.706 176.600 -0.067 0.000 0.997 71 E CA 1.271 57.657 56.400 -0.024 0.000 0.801 71 E CB -0.123 29.582 29.700 0.009 0.000 0.746 71 E HN 0.414 nan 8.360 nan 0.000 0.450 72 L N 0.444 121.599 121.223 -0.114 0.000 2.017 72 L HA -0.204 4.844 4.340 1.179 0.000 0.208 72 L C 2.693 179.496 176.870 -0.112 0.000 1.073 72 L CA 1.135 55.909 54.840 -0.109 0.000 0.745 72 L CB -0.229 41.780 42.059 -0.083 0.000 0.894 72 L HN 0.179 nan 8.230 nan 0.000 0.432 73 R N -0.512 119.847 120.500 -0.236 0.000 2.091 73 R HA -0.186 4.862 4.340 1.179 0.000 0.238 73 R C 2.055 178.424 176.300 0.114 0.000 1.136 73 R CA 1.188 57.214 56.100 -0.123 0.000 0.959 73 R CB -1.020 29.057 30.300 -0.373 0.000 0.856 73 R HN 0.274 nan 8.270 nan 0.000 0.437 74 L N 0.875 122.125 121.223 0.045 0.000 2.005 74 L HA -0.065 4.983 4.340 1.179 0.000 0.207 74 L C 2.360 179.220 176.870 -0.016 0.000 1.072 74 L CA 1.447 56.249 54.840 -0.063 0.000 0.744 74 L CB -0.851 41.157 42.059 -0.085 0.000 0.895 74 L HN 0.101 nan 8.230 nan 0.000 0.433 75 L N -1.004 120.217 121.223 -0.003 0.000 2.131 75 L HA -0.237 4.811 4.340 1.179 0.000 0.210 75 L C 2.445 179.358 176.870 0.071 0.000 1.092 75 L CA 1.140 55.988 54.840 0.014 0.000 0.759 75 L CB -0.397 41.649 42.059 -0.021 0.000 0.903 75 L HN 0.254 nan 8.230 nan 0.000 0.435 76 K N -1.249 119.211 120.400 0.100 0.000 2.217 76 K HA -0.191 4.837 4.320 1.179 0.000 0.202 76 K C 1.931 178.644 176.600 0.189 0.000 1.051 76 K CA 0.961 57.356 56.287 0.181 0.000 0.952 76 K CB -0.048 32.567 32.500 0.192 0.000 0.736 76 K HN 0.301 nan 8.250 nan 0.000 0.453 77 H N -0.375 118.752 119.070 0.095 0.000 2.448 77 H HA 0.116 5.007 4.556 0.558 0.000 0.292 77 H C 0.112 175.514 175.328 0.123 0.000 1.035 77 H CA 0.497 56.606 56.048 0.102 0.000 1.349 77 H CB 0.384 30.167 29.762 0.035 0.000 1.425 77 H HN -0.097 nan 8.280 nan 0.000 0.539 78 M N 1.904 121.630 119.600 0.210 0.000 2.194 78 M HA 0.129 5.316 4.480 1.179 0.000 0.347 78 M C -0.684 175.688 176.300 0.121 0.000 1.439 78 M CA 0.699 56.138 55.300 0.231 0.000 1.131 78 M CB 0.470 33.149 32.600 0.131 0.000 1.733 78 M HN 0.176 nan 8.290 nan 0.000 0.467 79 K N 3.219 123.675 120.400 0.092 0.000 2.752 79 K HA 0.395 5.423 4.320 1.179 0.000 0.199 79 K C -1.153 175.328 176.600 -0.197 0.000 1.069 79 K CA -0.349 55.930 56.287 -0.013 0.000 1.033 79 K CB 1.303 33.820 32.500 0.029 0.000 1.229 79 K HN 0.708 nan 8.250 nan 0.000 0.572 80 H N -0.453 118.379 119.070 -0.397 0.000 3.079 80 H HA 0.106 5.366 4.556 1.175 0.000 0.356 80 H C 0.061 175.236 175.328 -0.255 0.000 1.221 80 H CA -0.502 55.244 56.048 -0.503 0.000 1.185 80 H CB 1.683 30.805 29.762 -1.065 0.000 1.882 80 H HN 0.248 nan 8.280 nan 0.000 0.543 81 E N 1.500 121.566 120.200 -0.223 0.000 2.204 81 E HA -0.109 4.949 4.350 1.179 0.000 0.195 81 E C 0.283 176.913 176.600 0.051 0.000 0.990 81 E CA 1.442 57.797 56.400 -0.074 0.000 0.821 81 E CB 0.044 29.658 29.700 -0.143 0.000 0.750 81 E HN 0.539 nan 8.360 nan 0.000 0.477 82 N N -0.357 118.490 118.700 0.245 0.000 2.238 82 N HA 0.141 5.589 4.740 1.179 0.000 0.222 82 N C -1.319 174.163 175.510 -0.046 0.000 1.133 82 N CA -0.133 52.951 53.050 0.057 0.000 0.854 82 N CB 1.244 39.731 38.487 0.001 0.000 1.041 82 N HN -0.138 nan 8.380 nan 0.000 0.510 83 V N 1.295 121.192 119.914 -0.029 0.000 2.638 83 V HA 0.316 5.144 4.120 1.179 0.000 0.306 83 V C -0.105 175.984 176.094 -0.008 0.000 1.052 83 V CA -0.976 61.291 62.300 -0.055 0.000 0.885 83 V CB 2.265 34.032 31.823 -0.094 0.000 0.999 83 V HN 0.110 nan 8.190 nan 0.000 0.424 84 I N 3.810 124.380 120.570 0.000 0.000 2.668 84 I HA 0.351 5.228 4.170 1.179 0.000 0.285 84 I C 0.986 177.116 176.117 0.022 0.000 1.168 84 I CA 1.092 62.405 61.300 0.020 0.000 1.424 84 I CB 0.623 38.634 38.000 0.018 0.000 1.377 84 I HN 0.845 nan 8.210 nan 0.000 0.560 85 G N 6.540 115.360 108.800 0.033 0.000 3.176 85 G HA2 0.652 5.320 3.960 1.179 0.000 0.272 85 G HA3 0.652 5.320 3.960 1.179 0.000 0.272 85 G C -1.197 173.718 174.900 0.026 0.000 1.349 85 G CA -0.739 44.384 45.100 0.038 0.000 0.953 85 G HN 0.423 nan 8.290 nan 0.000 0.559 86 L N 1.170 122.427 121.223 0.057 0.000 2.272 86 L HA 0.362 5.409 4.340 1.179 0.000 0.289 86 L C 0.999 177.945 176.870 0.125 0.000 1.032 86 L CA -0.559 54.301 54.840 0.033 0.000 0.810 86 L CB 1.684 43.727 42.059 -0.026 0.000 1.205 86 L HN 0.436 nan 8.230 nan 0.000 0.422 87 L N 1.840 123.081 121.223 0.031 0.000 2.209 87 L HA 0.157 5.205 4.340 1.179 0.000 0.207 87 L C 0.111 177.134 176.870 0.254 0.000 1.094 87 L CA 0.794 55.685 54.840 0.086 0.000 0.790 87 L CB 0.011 42.024 42.059 -0.078 0.000 0.932 87 L HN 0.617 nan 8.230 nan 0.000 0.447 88 D N -1.814 118.638 120.400 0.086 0.000 2.648 88 D HA 0.404 5.752 4.640 1.179 0.000 0.244 88 D C -1.640 174.481 176.300 -0.298 0.000 1.244 88 D CA -0.192 53.852 54.000 0.073 0.000 0.772 88 D CB 2.889 43.879 40.800 0.316 0.000 1.379 88 D HN -0.292 nan 8.370 nan 0.000 0.428 89 V N 3.186 122.889 119.914 -0.352 0.000 2.733 89 V HA 0.877 5.705 4.120 1.179 0.000 0.306 89 V C -1.688 174.439 176.094 0.055 0.000 1.084 89 V CA -0.480 61.645 62.300 -0.291 0.000 0.905 89 V CB 1.148 32.688 31.823 -0.471 0.000 1.010 89 V HN 0.514 nan 8.190 nan 0.000 0.424 90 F N 2.741 122.756 119.950 0.110 0.000 2.662 90 F HA 0.932 6.167 4.527 1.181 0.000 0.312 90 F C -0.726 175.276 175.800 0.336 0.000 1.113 90 F CA -0.603 57.531 58.000 0.223 0.000 0.951 90 F CB 1.823 40.978 39.000 0.259 0.000 1.344 90 F HN 0.580 nan 8.300 nan 0.000 0.462 91 T N 1.102 116.033 114.554 0.630 0.000 2.956 91 T HA 0.483 5.541 4.350 1.179 0.000 0.312 91 T C -2.454 172.419 174.700 0.289 0.000 1.151 91 T CA -1.708 60.718 62.100 0.542 0.000 1.024 91 T CB 1.975 71.180 68.868 0.562 0.000 1.140 91 T HN 0.568 nan 8.240 nan 0.000 0.473 92 P HA 0.204 nan 4.420 nan 0.000 0.237 92 P C 0.331 177.481 177.300 -0.249 0.000 1.178 92 P CA 0.022 62.745 63.100 -0.629 0.000 0.766 92 P CB -0.187 31.217 31.700 -0.494 0.000 0.876 93 A N 1.929 124.775 122.820 0.044 0.000 2.477 93 A HA 0.170 5.197 4.320 1.179 0.000 0.246 93 A C 1.495 179.145 177.584 0.110 0.000 1.078 93 A CA -0.373 51.734 52.037 0.116 0.000 0.770 93 A CB 0.148 19.326 19.000 0.296 0.000 1.011 93 A HN 0.148 nan 8.150 nan 0.000 0.494 94 R N 1.315 121.856 120.500 0.069 0.000 2.362 94 R HA 0.123 5.171 4.340 1.179 0.000 0.227 94 R C 0.104 176.465 176.300 0.102 0.000 0.905 94 R CA 0.856 57.008 56.100 0.086 0.000 1.067 94 R CB -0.414 29.916 30.300 0.048 0.000 1.078 94 R HN 0.795 nan 8.270 nan 0.000 0.516 95 S N -0.874 114.855 115.700 0.049 0.000 2.638 95 S HA 0.246 5.423 4.470 1.179 0.000 0.274 95 S C 0.635 175.014 174.600 -0.369 0.000 1.157 95 S CA -1.019 57.151 58.200 -0.050 0.000 0.826 95 S CB 1.391 64.564 63.200 -0.046 0.000 1.139 95 S HN 0.024 nan 8.310 nan 0.000 0.474 96 L N 0.611 121.437 121.223 -0.661 0.000 2.081 96 L HA -0.118 4.930 4.340 1.179 0.000 0.212 96 L C 2.052 178.735 176.870 -0.313 0.000 1.080 96 L CA 2.180 56.528 54.840 -0.819 0.000 0.754 96 L CB -0.706 41.044 42.059 -0.516 0.000 0.893 96 L HN 0.866 nan 8.230 nan 0.000 0.433 97 E N 0.092 120.180 120.200 -0.186 0.000 2.208 97 E HA -0.148 4.910 4.350 1.179 0.000 0.193 97 E C 1.390 177.956 176.600 -0.057 0.000 0.988 97 E CA 0.800 57.140 56.400 -0.101 0.000 0.828 97 E CB 0.057 29.714 29.700 -0.073 0.000 0.763 97 E HN 0.532 nan 8.360 nan 0.000 0.478 98 E N -0.538 119.641 120.200 -0.036 0.000 2.451 98 E HA 0.050 5.107 4.350 1.179 0.000 0.194 98 E C -0.574 176.080 176.600 0.090 0.000 1.027 98 E CA -0.415 55.992 56.400 0.013 0.000 0.914 98 E CB 0.140 29.848 29.700 0.013 0.000 1.054 98 E HN 0.072 nan 8.360 nan 0.000 0.461 99 F N 1.472 121.355 119.950 -0.110 0.000 2.404 99 F HA 0.230 5.463 4.527 1.176 0.000 0.359 99 F C 0.226 176.076 175.800 0.083 0.000 1.134 99 F CA -0.290 57.691 58.000 -0.031 0.000 1.160 99 F CB 0.211 39.101 39.000 -0.182 0.000 1.186 99 F HN -0.198 nan 8.300 nan 0.000 0.526 100 N N 2.512 121.148 118.700 -0.108 0.000 2.082 100 N HA 0.106 5.553 4.740 1.179 0.000 0.228 100 N C -1.576 173.814 175.510 -0.199 0.000 1.341 100 N CA -0.165 52.817 53.050 -0.114 0.000 0.873 100 N CB 0.502 38.965 38.487 -0.040 0.000 1.137 100 N HN 0.384 nan 8.380 nan 0.000 0.505 101 D N 0.166 120.462 120.400 -0.174 0.000 2.819 101 D HA 0.389 5.736 4.640 1.179 0.000 0.232 101 D C -1.042 175.223 176.300 -0.058 0.000 1.160 101 D CA -0.288 53.593 54.000 -0.198 0.000 0.858 101 D CB 2.950 43.688 40.800 -0.103 0.000 1.610 101 D HN -0.304 nan 8.370 nan 0.000 0.481 102 V N 2.310 122.074 119.914 -0.250 0.000 2.588 102 V HA 0.427 5.255 4.120 1.179 0.000 0.304 102 V C -1.208 174.635 176.094 -0.418 0.000 1.042 102 V CA -0.689 61.547 62.300 -0.107 0.000 0.877 102 V CB 1.446 33.210 31.823 -0.099 0.000 0.996 102 V HN 0.411 nan 8.190 nan 0.000 0.425 103 Y N 4.481 124.508 120.300 -0.455 0.000 2.409 103 Y HA 0.752 6.009 4.550 1.178 0.000 0.343 103 Y C -0.149 175.351 175.900 -0.667 0.000 0.973 103 Y CA -0.828 56.846 58.100 -0.710 0.000 1.064 103 Y CB 1.871 39.504 38.460 -1.378 0.000 1.207 103 Y HN 0.409 nan 8.280 nan 0.000 0.452 104 L N 3.648 124.695 121.223 -0.293 0.000 2.365 104 L HA 0.818 5.865 4.340 1.179 0.000 0.273 104 L C -1.108 175.670 176.870 -0.154 0.000 1.000 104 L CA -1.176 53.527 54.840 -0.229 0.000 0.819 104 L CB 1.947 43.908 42.059 -0.163 0.000 1.284 104 L HN 0.287 nan 8.230 nan 0.000 0.418 105 V N 0.803 120.633 119.914 -0.139 0.000 2.540 105 V HA 0.712 5.540 4.120 1.179 0.000 0.302 105 V C 0.031 176.077 176.094 -0.080 0.000 1.035 105 V CA -0.414 61.825 62.300 -0.100 0.000 0.873 105 V CB 1.928 33.685 31.823 -0.110 0.000 0.992 105 V HN 0.945 nan 8.190 nan 0.000 0.428 106 T N 0.091 114.608 114.554 -0.062 0.000 2.865 106 T HA 0.584 5.641 4.350 1.179 0.000 0.294 106 T C -0.460 174.206 174.700 -0.057 0.000 1.119 106 T CA -0.839 61.218 62.100 -0.072 0.000 1.007 106 T CB 1.171 70.032 68.868 -0.011 0.000 1.225 106 T HN 0.609 nan 8.240 nan 0.000 0.515 107 H N -0.001 119.099 119.070 0.050 0.000 2.928 107 H HA 0.363 5.627 4.556 1.179 0.000 0.338 107 H C -0.050 175.307 175.328 0.048 0.000 1.047 107 H CA -0.456 55.628 56.048 0.059 0.000 1.435 107 H CB 0.459 30.259 29.762 0.062 0.000 1.428 107 H HN 0.422 nan 8.280 nan 0.000 0.590 108 L N 3.691 125.029 121.223 0.191 0.000 2.319 108 L HA 0.014 5.061 4.340 1.179 0.000 0.280 108 L C 0.517 177.441 176.870 0.090 0.000 1.099 108 L CA 0.042 54.949 54.840 0.113 0.000 0.828 108 L CB 0.625 42.739 42.059 0.092 0.000 1.150 108 L HN 0.757 nan 8.230 nan 0.000 0.442 109 M N 2.988 122.626 119.600 0.063 0.000 2.429 109 M HA 0.295 5.483 4.480 1.179 0.000 0.265 109 M C 1.492 177.807 176.300 0.025 0.000 1.120 109 M CA 1.118 56.441 55.300 0.038 0.000 1.173 109 M CB -0.809 31.806 32.600 0.025 0.000 1.343 109 M HN 0.880 nan 8.290 nan 0.000 0.464 110 G N -0.013 108.803 108.800 0.026 0.000 2.316 110 G HA2 0.013 4.681 3.960 1.179 0.000 0.203 110 G HA3 0.013 4.681 3.960 1.179 0.000 0.203 110 G C 0.195 175.104 174.900 0.014 0.000 0.999 110 G CA 0.217 45.330 45.100 0.020 0.000 0.649 110 G HN 0.869 nan 8.290 nan 0.000 0.489 111 A N -0.451 122.374 122.820 0.009 0.000 2.564 111 A HA 0.718 5.746 4.320 1.179 0.000 0.291 111 A C -1.192 176.391 177.584 -0.002 0.000 1.102 111 A CA 0.459 52.498 52.037 0.004 0.000 0.660 111 A CB 0.784 19.785 19.000 0.001 0.000 1.283 111 A HN 1.097 nan 8.150 nan 0.000 0.430 112 D N -0.909 119.487 120.400 -0.006 0.000 2.525 112 D HA 0.518 5.866 4.640 1.179 0.000 0.249 112 D C 0.681 176.968 176.300 -0.021 0.000 1.072 112 D CA -0.726 53.264 54.000 -0.018 0.000 1.067 112 D CB 0.603 41.392 40.800 -0.018 0.000 1.282 112 D HN 0.298 nan 8.370 nan 0.000 0.587 113 L N 0.057 121.258 121.223 -0.036 0.000 2.141 113 L HA -0.104 4.943 4.340 1.179 0.000 0.209 113 L C 2.041 178.904 176.870 -0.013 0.000 1.094 113 L CA 1.109 55.929 54.840 -0.033 0.000 0.763 113 L CB -0.444 41.584 42.059 -0.053 0.000 0.908 113 L HN 0.601 nan 8.230 nan 0.000 0.437 114 N N 0.868 119.561 118.700 -0.012 0.000 2.188 114 N HA -0.220 5.228 4.740 1.179 0.000 0.184 114 N C 0.963 176.488 175.510 0.025 0.000 1.018 114 N CA 1.393 54.453 53.050 0.016 0.000 0.858 114 N CB -0.330 38.169 38.487 0.019 0.000 0.989 114 N HN 0.555 nan 8.380 nan 0.000 0.426 115 N N 0.263 118.972 118.700 0.014 0.000 2.484 115 N HA 0.041 5.488 4.740 1.179 0.000 0.245 115 N C 0.549 176.065 175.510 0.010 0.000 1.184 115 N CA -0.183 52.876 53.050 0.015 0.000 0.884 115 N CB 0.133 38.628 38.487 0.013 0.000 1.182 115 N HN 0.347 nan 8.380 nan 0.000 0.493 116 I N 0.082 120.658 120.570 0.010 0.000 4.147 116 I HA 0.045 4.923 4.170 1.179 0.000 0.329 116 I C 0.972 177.100 176.117 0.017 0.000 1.424 116 I CA -0.028 61.276 61.300 0.007 0.000 1.127 116 I CB 1.008 39.006 38.000 -0.003 0.000 1.128 116 I HN 0.015 nan 8.210 nan 0.000 0.417 117 V N 0.527 120.456 119.914 0.025 0.000 3.573 117 V HA -0.072 4.755 4.120 1.179 0.000 0.270 117 V C 2.181 178.290 176.094 0.025 0.000 1.221 117 V CA 0.878 63.196 62.300 0.030 0.000 1.163 117 V CB -0.796 31.051 31.823 0.040 0.000 0.847 117 V HN 0.346 nan 8.190 nan 0.000 0.468 118 K N -0.144 120.269 120.400 0.021 0.000 2.113 118 K HA -0.236 4.792 4.320 1.179 0.000 0.208 118 K C 2.164 178.774 176.600 0.017 0.000 1.047 118 K CA 1.862 58.160 56.287 0.017 0.000 0.928 118 K CB -0.531 31.978 32.500 0.014 0.000 0.716 118 K HN 0.471 nan 8.250 nan 0.000 0.446 119 C N 0.228 119.538 119.300 0.017 0.000 2.409 119 C HA -0.122 5.045 4.460 1.179 0.000 0.284 119 C C 1.889 176.894 174.990 0.026 0.000 1.354 119 C CA 1.132 60.161 59.018 0.018 0.000 1.787 119 C CB -0.760 26.990 27.740 0.017 0.000 1.900 119 C HN 0.665 nan 8.230 nan 0.000 0.520 120 Q N -1.626 118.189 119.800 0.026 0.000 4.538 120 Q HA -0.244 4.804 4.340 1.179 0.000 0.243 120 Q C 0.103 176.123 176.000 0.033 0.000 2.482 120 Q CA 2.287 58.105 55.803 0.026 0.000 0.400 120 Q CB -0.681 28.071 28.738 0.023 0.000 0.289 120 Q HN 0.699 nan 8.270 nan 0.000 0.632 121 K N -1.286 119.140 120.400 0.045 0.000 2.685 121 K HA 0.501 5.529 4.320 1.179 0.000 0.290 121 K C -1.865 174.790 176.600 0.092 0.000 1.018 121 K CA -0.579 55.744 56.287 0.059 0.000 0.860 121 K CB 0.928 33.459 32.500 0.051 0.000 1.498 121 K HN -0.007 nan 8.250 nan 0.000 0.390 122 L N 1.697 122.989 121.223 0.114 0.000 2.334 122 L HA 0.429 5.477 4.340 1.179 0.000 0.276 122 L C 0.796 177.765 176.870 0.164 0.000 1.014 122 L CA -0.435 54.521 54.840 0.193 0.000 0.815 122 L CB 0.918 43.096 42.059 0.198 0.000 1.268 122 L HN 0.907 nan 8.230 nan 0.000 0.428 123 T N -2.142 112.513 114.554 0.169 0.000 2.856 123 T HA 0.001 5.058 4.350 1.179 0.000 0.306 123 T C 0.984 175.697 174.700 0.022 0.000 1.062 123 T CA -0.096 62.011 62.100 0.012 0.000 1.083 123 T CB 0.704 69.472 68.868 -0.166 0.000 0.984 123 T HN 0.633 nan 8.240 nan 0.000 0.542 124 D N 0.257 120.673 120.400 0.026 0.000 2.149 124 D HA -0.163 5.185 4.640 1.179 0.000 0.198 124 D C 1.634 177.970 176.300 0.061 0.000 0.990 124 D CA 1.682 55.734 54.000 0.086 0.000 0.839 124 D CB -0.365 40.493 40.800 0.097 0.000 0.948 124 D HN 0.827 nan 8.370 nan 0.000 0.460 125 D N -1.248 119.123 120.400 -0.049 0.000 2.117 125 D HA -0.206 5.141 4.640 1.179 0.000 0.197 125 D C 1.756 178.112 176.300 0.093 0.000 0.987 125 D CA 1.259 55.244 54.000 -0.025 0.000 0.829 125 D CB -0.094 40.626 40.800 -0.132 0.000 0.961 125 D HN 0.310 nan 8.370 nan 0.000 0.460 126 H N -0.389 118.770 119.070 0.148 0.000 2.357 126 H HA -0.027 5.236 4.556 1.179 0.000 0.301 126 H C 2.430 177.864 175.328 0.176 0.000 1.082 126 H CA 1.180 57.334 56.048 0.175 0.000 1.342 126 H CB -0.687 29.153 29.762 0.130 0.000 1.389 126 H HN 0.114 nan 8.280 nan 0.000 0.511 127 V N 1.402 121.479 119.914 0.272 0.000 2.255 127 V HA -0.300 4.527 4.120 1.179 0.000 0.247 127 V C 2.459 178.722 176.094 0.282 0.000 1.051 127 V CA 1.952 64.399 62.300 0.244 0.000 1.018 127 V CB -0.630 31.339 31.823 0.242 0.000 0.641 127 V HN 0.386 nan 8.190 nan 0.000 0.445 128 Q N -1.079 118.859 119.800 0.229 0.000 2.077 128 Q HA -0.263 4.785 4.340 1.179 0.000 0.206 128 Q C 2.167 178.303 176.000 0.227 0.000 0.989 128 Q CA 2.370 58.264 55.803 0.153 0.000 0.853 128 Q CB -0.368 28.357 28.738 -0.021 0.000 0.907 128 Q HN 0.637 nan 8.270 nan 0.000 0.418 129 F N 0.820 120.689 119.950 -0.134 0.000 2.146 129 F HA -0.126 5.110 4.527 1.181 0.000 0.298 129 F C 1.700 177.424 175.800 -0.126 0.000 1.096 129 F CA 1.183 58.924 58.000 -0.432 0.000 1.275 129 F CB -0.272 38.558 39.000 -0.284 0.000 1.008 129 F HN -0.024 nan 8.300 nan 0.000 0.480 130 L N -0.478 120.698 121.223 -0.078 0.000 2.027 130 L HA -0.227 4.821 4.340 1.179 0.000 0.206 130 L C 2.419 179.221 176.870 -0.113 0.000 1.074 130 L CA 0.664 55.394 54.840 -0.183 0.000 0.745 130 L CB -0.636 41.395 42.059 -0.048 0.000 0.898 130 L HN 0.084 nan 8.230 nan 0.000 0.433 131 I N -1.070 119.534 120.570 0.056 0.000 2.353 131 I HA -0.285 4.592 4.170 1.179 0.000 0.248 131 I C 2.458 178.535 176.117 -0.067 0.000 1.119 131 I CA 1.379 62.734 61.300 0.092 0.000 1.417 131 I CB -1.204 36.991 38.000 0.324 0.000 1.078 131 I HN 0.241 nan 8.210 nan 0.000 0.421 132 Y N 2.261 122.432 120.300 -0.215 0.000 2.114 132 Y HA -0.312 4.948 4.550 1.183 0.000 0.282 132 Y C 2.726 178.404 175.900 -0.370 0.000 1.165 132 Y CA 2.054 59.815 58.100 -0.565 0.000 1.148 132 Y CB -0.368 37.858 38.460 -0.390 0.000 0.972 132 Y HN 0.246 nan 8.280 nan 0.000 0.504 133 Q N -0.151 119.430 119.800 -0.366 0.000 2.084 133 Q HA -0.168 4.879 4.340 1.179 0.000 0.202 133 Q C 2.352 178.148 176.000 -0.339 0.000 0.978 133 Q CA 2.060 57.636 55.803 -0.378 0.000 0.844 133 Q CB -0.221 28.284 28.738 -0.389 0.000 0.898 133 Q HN 0.578 nan 8.270 nan 0.000 0.426 134 I N 0.567 120.966 120.570 -0.285 0.000 2.208 134 I HA -0.310 4.568 4.170 1.179 0.000 0.245 134 I C 2.118 178.068 176.117 -0.277 0.000 1.097 134 I CA 1.198 62.355 61.300 -0.239 0.000 1.363 134 I CB -0.265 37.630 38.000 -0.175 0.000 1.051 134 I HN 0.200 nan 8.210 nan 0.000 0.413 135 L N 0.018 121.043 121.223 -0.330 0.000 2.156 135 L HA -0.139 4.908 4.340 1.179 0.000 0.208 135 L C 2.746 179.401 176.870 -0.358 0.000 1.095 135 L CA 0.979 55.624 54.840 -0.324 0.000 0.770 135 L CB -0.483 41.365 42.059 -0.352 0.000 0.914 135 L HN 0.182 nan 8.230 nan 0.000 0.439 136 R N 0.249 120.464 120.500 -0.474 0.000 2.075 136 R HA -0.128 4.920 4.340 1.179 0.000 0.232 136 R C 2.278 178.417 176.300 -0.268 0.000 1.126 136 R CA 1.471 57.362 56.100 -0.348 0.000 0.963 136 R CB -0.460 29.581 30.300 -0.431 0.000 0.858 136 R HN 0.361 nan 8.270 nan 0.000 0.435 137 G N 0.987 109.581 108.800 -0.343 0.000 2.418 137 G HA2 -0.224 4.444 3.960 1.179 0.000 0.217 137 G HA3 -0.224 4.444 3.960 1.179 0.000 0.217 137 G C 1.222 175.903 174.900 -0.366 0.000 1.158 137 G CA 0.316 45.122 45.100 -0.489 0.000 0.771 137 G HN 0.163 nan 8.290 nan 0.000 0.545 138 L N 0.978 121.998 121.223 -0.338 0.000 2.046 138 L HA 0.025 5.072 4.340 1.179 0.000 0.208 138 L C 2.659 179.268 176.870 -0.435 0.000 1.077 138 L CA 1.779 56.333 54.840 -0.476 0.000 0.747 138 L CB -0.922 40.838 42.059 -0.499 0.000 0.896 138 L HN 0.304 nan 8.230 nan 0.000 0.432 139 K N -1.286 118.974 120.400 -0.233 0.000 2.034 139 K HA -0.304 4.724 4.320 1.179 0.000 0.214 139 K C 2.355 178.947 176.600 -0.013 0.000 1.051 139 K CA 2.149 58.392 56.287 -0.073 0.000 0.931 139 K CB -0.482 32.007 32.500 -0.018 0.000 0.715 139 K HN 0.272 nan 8.250 nan 0.000 0.446 140 Y N 1.115 121.314 120.300 -0.168 0.000 2.114 140 Y HA -0.204 5.055 4.550 1.182 0.000 0.284 140 Y C 1.934 177.779 175.900 -0.090 0.000 1.143 140 Y CA 1.953 59.982 58.100 -0.118 0.000 1.135 140 Y CB -0.158 38.134 38.460 -0.280 0.000 0.980 140 Y HN 0.048 nan 8.280 nan 0.000 0.499 141 I N -0.575 119.961 120.570 -0.056 0.000 2.179 141 I HA -0.352 4.525 4.170 1.179 0.000 0.242 141 I C 2.201 178.313 176.117 -0.007 0.000 1.088 141 I CA 1.460 62.714 61.300 -0.076 0.000 1.357 141 I CB -0.529 37.444 38.000 -0.045 0.000 1.051 141 I HN 0.294 nan 8.210 nan 0.000 0.409 142 H N 0.201 119.233 119.070 -0.063 0.000 2.421 142 H HA -0.107 5.153 4.556 1.173 0.000 0.298 142 H C 2.574 177.868 175.328 -0.057 0.000 1.087 142 H CA 1.488 57.513 56.048 -0.040 0.000 1.330 142 H CB -0.544 29.210 29.762 -0.013 0.000 1.388 142 H HN 0.377 nan 8.280 nan 0.000 0.526 143 S N -0.010 115.715 115.700 0.041 0.000 2.447 143 S HA 0.004 5.181 4.470 1.179 0.000 0.233 143 S C 2.104 176.674 174.600 -0.051 0.000 1.006 143 S CA 0.626 58.818 58.200 -0.014 0.000 0.957 143 S CB -0.198 62.979 63.200 -0.039 0.000 0.773 143 S HN 0.378 nan 8.310 nan 0.000 0.507 144 A N 0.831 123.590 122.820 -0.101 0.000 2.259 144 A HA 0.274 5.301 4.320 1.179 0.000 0.208 144 A C 0.809 178.390 177.584 -0.004 0.000 1.201 144 A CA 0.544 52.535 52.037 -0.078 0.000 0.824 144 A CB -0.781 18.096 19.000 -0.205 0.000 0.838 144 A HN 0.477 nan 8.150 nan 0.000 0.485 145 D N -1.268 119.132 120.400 -0.000 0.000 2.772 145 D HA -0.153 5.195 4.640 1.179 0.000 0.233 145 D C -0.453 175.859 176.300 0.018 0.000 1.143 145 D CA 0.832 54.833 54.000 0.001 0.000 0.700 145 D CB -1.630 39.168 40.800 -0.004 0.000 1.076 145 D HN 0.530 nan 8.370 nan 0.000 0.430 146 I N 0.682 121.268 120.570 0.026 0.000 2.412 146 I HA 0.409 5.287 4.170 1.179 0.000 0.296 146 I C 0.723 176.904 176.117 0.106 0.000 0.987 146 I CA -0.844 60.474 61.300 0.031 0.000 1.180 146 I CB 1.547 39.509 38.000 -0.063 0.000 1.340 146 I HN -0.066 nan 8.210 nan 0.000 0.455 147 I N 4.709 125.337 120.570 0.096 0.000 2.406 147 I HA 0.212 5.089 4.170 1.179 0.000 0.290 147 I C 0.752 176.972 176.117 0.171 0.000 0.999 147 I CA -0.524 60.879 61.300 0.172 0.000 1.124 147 I CB 1.837 39.936 38.000 0.165 0.000 1.289 147 I HN 0.685 nan 8.210 nan 0.000 0.441 148 H N 6.148 125.307 119.070 0.149 0.000 2.299 148 H HA 0.005 5.270 4.556 1.181 0.000 0.302 148 H C 1.073 176.454 175.328 0.088 0.000 1.078 148 H CA 2.151 58.238 56.048 0.065 0.000 1.323 148 H CB 0.303 30.085 29.762 0.033 0.000 1.381 148 H HN 0.599 nan 8.280 nan 0.000 0.498 149 R N -1.686 119.027 120.500 0.356 0.000 3.749 149 R HA -0.185 4.863 4.340 1.179 0.000 0.476 149 R C -0.522 175.975 176.300 0.328 0.000 0.814 149 R CA 1.205 57.499 56.100 0.322 0.000 1.494 149 R CB -1.624 28.846 30.300 0.283 0.000 2.164 149 R HN 0.427 nan 8.270 nan 0.000 0.473 150 D N 0.418 121.094 120.400 0.460 0.000 2.992 150 D HA 0.253 5.601 4.640 1.179 0.000 0.372 150 D C -0.732 175.692 176.300 0.207 0.000 1.374 150 D CA -0.163 54.034 54.000 0.330 0.000 0.769 150 D CB 0.381 41.334 40.800 0.255 0.000 1.215 150 D HN 0.080 nan 8.370 nan 0.000 0.473 151 L N 2.041 123.282 121.223 0.031 0.000 2.360 151 L HA 0.314 5.362 4.340 1.179 0.000 0.276 151 L C 0.437 177.207 176.870 -0.166 0.000 1.121 151 L CA 0.351 55.024 54.840 -0.278 0.000 0.845 151 L CB 0.483 42.386 42.059 -0.261 0.000 1.143 151 L HN 0.178 nan 8.230 nan 0.000 0.452 152 K N 2.871 123.097 120.400 -0.289 0.000 2.533 152 K HA 0.466 5.494 4.320 1.179 0.000 0.284 152 K C -2.745 173.594 176.600 -0.436 0.000 1.025 152 K CA -1.564 54.382 56.287 -0.570 0.000 0.900 152 K CB 1.220 33.404 32.500 -0.526 0.000 1.519 152 K HN -0.055 nan 8.250 nan 0.000 0.432 153 P HA -0.208 nan 4.420 nan 0.000 0.218 153 P C 1.206 178.418 177.300 -0.146 0.000 1.148 153 P CA 1.827 64.785 63.100 -0.237 0.000 0.822 153 P CB 0.044 31.653 31.700 -0.152 0.000 0.784 154 S N -1.792 113.830 115.700 -0.130 0.000 2.515 154 S HA -0.056 5.122 4.470 1.179 0.000 0.231 154 S C 1.423 175.992 174.600 -0.053 0.000 0.987 154 S CA 0.855 59.016 58.200 -0.065 0.000 0.936 154 S CB -1.332 61.843 63.200 -0.041 0.000 0.766 154 S HN 0.200 nan 8.310 nan 0.000 0.528 155 N N 0.560 119.207 118.700 -0.089 0.000 2.322 155 N HA 0.326 5.774 4.740 1.179 0.000 0.194 155 N C -0.828 174.624 175.510 -0.098 0.000 1.126 155 N CA 0.068 53.074 53.050 -0.073 0.000 0.845 155 N CB 0.124 38.545 38.487 -0.110 0.000 0.976 155 N HN 0.384 nan 8.380 nan 0.000 0.475 156 L N 0.945 122.108 121.223 -0.101 0.000 2.316 156 L HA 0.584 5.632 4.340 1.179 0.000 0.280 156 L C -0.495 176.337 176.870 -0.064 0.000 1.006 156 L CA -0.891 53.889 54.840 -0.098 0.000 0.836 156 L CB 1.562 43.548 42.059 -0.121 0.000 1.221 156 L HN -0.075 nan 8.230 nan 0.000 0.418 157 A N 4.096 126.887 122.820 -0.048 0.000 2.301 157 A HA 0.775 5.803 4.320 1.179 0.000 0.298 157 A C -0.431 177.132 177.584 -0.035 0.000 1.185 157 A CA -0.383 51.638 52.037 -0.026 0.000 0.830 157 A CB 0.929 19.927 19.000 -0.005 0.000 1.112 157 A HN 0.424 nan 8.150 nan 0.000 0.508 158 V N 4.541 124.438 119.914 -0.028 0.000 2.577 158 V HA 0.295 5.122 4.120 1.179 0.000 0.303 158 V C 0.154 176.239 176.094 -0.014 0.000 1.042 158 V CA -0.884 61.396 62.300 -0.034 0.000 0.872 158 V CB 1.680 33.477 31.823 -0.043 0.000 0.998 158 V HN 1.123 nan 8.190 nan 0.000 0.423 159 N N 3.016 121.711 118.700 -0.009 0.000 2.476 159 N HA 0.317 5.764 4.740 1.179 0.000 0.287 159 N C 0.306 175.818 175.510 0.003 0.000 1.262 159 N CA -0.745 52.306 53.050 0.001 0.000 0.980 159 N CB 1.427 39.916 38.487 0.004 0.000 1.163 159 N HN 0.569 nan 8.380 nan 0.000 0.592 160 E N -0.454 119.749 120.200 0.004 0.000 2.338 160 E HA -0.143 4.914 4.350 1.179 0.000 0.197 160 E C 0.106 176.713 176.600 0.012 0.000 1.007 160 E CA 0.779 57.180 56.400 0.003 0.000 0.849 160 E CB -0.180 29.520 29.700 0.001 0.000 0.774 160 E HN 0.555 nan 8.360 nan 0.000 0.506 161 D N -0.257 120.159 120.400 0.028 0.000 2.349 161 D HA -0.012 5.336 4.640 1.179 0.000 0.224 161 D C 0.248 176.620 176.300 0.120 0.000 1.029 161 D CA 0.008 54.043 54.000 0.059 0.000 0.879 161 D CB -0.197 40.641 40.800 0.064 0.000 0.906 161 D HN 0.097 nan 8.370 nan 0.000 0.528 162 C N 0.540 119.887 119.300 0.079 0.000 4.326 162 C HA -0.196 4.972 4.460 1.179 0.000 0.284 162 C C 0.485 175.512 174.990 0.062 0.000 1.419 162 C CA -0.243 58.831 59.018 0.093 0.000 1.920 162 C CB -2.620 25.224 27.740 0.173 0.000 1.306 162 C HN 0.383 nan 8.230 nan 0.000 0.786 163 E N -0.165 120.067 120.200 0.053 0.000 2.354 163 E HA 0.543 5.601 4.350 1.179 0.000 0.269 163 E C -0.074 176.467 176.600 -0.099 0.000 1.036 163 E CA -0.067 56.311 56.400 -0.037 0.000 0.876 163 E CB 0.989 30.705 29.700 0.027 0.000 1.009 163 E HN 0.580 nan 8.360 nan 0.000 0.416 164 L N 2.184 123.312 121.223 -0.160 0.000 2.381 164 L HA 0.503 5.551 4.340 1.179 0.000 0.268 164 L C -1.362 175.445 176.870 -0.105 0.000 0.997 164 L CA -0.606 54.149 54.840 -0.142 0.000 0.818 164 L CB 1.277 43.212 42.059 -0.208 0.000 1.310 164 L HN 0.409 nan 8.230 nan 0.000 0.416 165 K N 5.161 125.516 120.400 -0.075 0.000 2.427 165 K HA 0.524 5.552 4.320 1.179 0.000 0.252 165 K C -1.229 175.331 176.600 -0.066 0.000 0.931 165 K CA -0.631 55.623 56.287 -0.056 0.000 0.793 165 K CB 2.545 35.037 32.500 -0.014 0.000 1.211 165 K HN 0.500 nan 8.250 nan 0.000 0.426 166 I N 4.020 124.543 120.570 -0.078 0.000 2.471 166 I HA 0.106 4.984 4.170 1.179 0.000 0.286 166 I C -0.149 175.954 176.117 -0.023 0.000 1.079 166 I CA -0.284 60.971 61.300 -0.076 0.000 1.398 166 I CB 0.259 38.203 38.000 -0.093 0.000 1.403 166 I HN 0.289 nan 8.210 nan 0.000 0.530 167 L N 5.799 127.019 121.223 -0.006 0.000 2.343 167 L HA 0.246 5.294 4.340 1.179 0.000 0.275 167 L C 1.115 178.013 176.870 0.047 0.000 1.056 167 L CA -0.548 54.302 54.840 0.017 0.000 0.804 167 L CB 1.202 43.275 42.059 0.023 0.000 1.203 167 L HN 0.643 nan 8.230 nan 0.000 0.440 168 D N 1.310 121.646 120.400 -0.106 0.000 2.084 168 D HA -0.136 5.212 4.640 1.179 0.000 0.196 168 D C 0.014 175.846 176.300 -0.779 0.000 0.985 168 D CA 1.436 55.144 54.000 -0.486 0.000 0.826 168 D CB -0.078 40.398 40.800 -0.539 0.000 0.978 168 D HN 0.184 nan 8.370 nan 0.000 0.456 169 F N -0.612 119.374 119.950 0.059 0.000 2.565 169 F HA 0.654 5.889 4.527 1.180 0.000 0.313 169 F C 0.981 176.796 175.800 0.026 0.000 1.091 169 F CA -1.088 56.943 58.000 0.052 0.000 0.915 169 F CB 2.511 41.544 39.000 0.056 0.000 1.208 169 F HN 0.028 nan 8.300 nan 0.000 0.453 170 G N 1.296 110.198 108.800 0.170 0.000 2.671 170 G HA2 0.519 5.187 3.960 1.179 0.000 0.275 170 G HA3 0.519 5.187 3.960 1.179 0.000 0.275 170 G C 0.462 175.398 174.900 0.061 0.000 1.368 170 G CA -0.747 44.404 45.100 0.084 0.000 1.044 170 G HN 0.633 nan 8.290 nan 0.000 0.543 171 L N -0.119 121.120 121.223 0.027 0.000 2.084 171 L HA 0.438 5.486 4.340 1.179 0.000 0.202 171 L C 1.347 178.209 176.870 -0.013 0.000 1.074 171 L CA 1.415 56.259 54.840 0.006 0.000 0.757 171 L CB -0.489 41.575 42.059 0.009 0.000 0.918 171 L HN 0.887 nan 8.230 nan 0.000 0.444 185 T N 1.264 115.729 114.554 -0.149 0.000 2.624 185 T HA -0.256 4.802 4.350 1.179 0.000 0.268 185 T C 2.096 176.826 174.700 0.050 0.000 1.041 185 T CA 2.525 64.642 62.100 0.029 0.000 1.159 185 T CB -0.362 68.534 68.868 0.047 0.000 0.863 185 T HN 0.843 nan 8.240 nan 0.000 0.434 186 R N -0.175 120.268 120.500 -0.095 0.000 2.159 186 R HA -0.117 4.930 4.340 1.179 0.000 0.237 186 R C 1.970 178.314 176.300 0.074 0.000 1.131 186 R CA 1.506 57.529 56.100 -0.127 0.000 0.982 186 R CB -0.671 29.422 30.300 -0.345 0.000 0.868 186 R HN 0.398 nan 8.270 nan 0.000 0.453 187 W N 0.593 121.873 121.300 -0.034 0.000 2.374 187 W HA -0.083 5.285 4.660 1.180 0.000 0.288 187 W C 0.909 177.252 176.519 -0.294 0.000 1.218 187 W CA 0.444 57.670 57.345 -0.199 0.000 1.245 187 W CB -0.653 28.576 29.460 -0.385 0.000 1.126 187 W HN 0.171 nan 8.180 nan 0.000 0.545 188 Y N -0.914 119.609 120.300 0.372 0.000 2.507 188 Y HA 0.241 5.499 4.550 1.180 0.000 0.254 188 Y C 1.260 177.374 175.900 0.356 0.000 1.171 188 Y CA -0.542 57.765 58.100 0.345 0.000 1.238 188 Y CB -0.303 38.292 38.460 0.226 0.000 1.148 188 Y HN -0.313 nan 8.280 nan 0.000 0.525 189 R N 1.612 122.298 120.500 0.309 0.000 2.410 189 R HA 0.628 5.676 4.340 1.179 0.000 0.288 189 R C 0.071 176.300 176.300 -0.118 0.000 1.051 189 R CA -0.343 55.829 56.100 0.120 0.000 1.021 189 R CB 0.602 30.881 30.300 -0.034 0.000 1.032 189 R HN 0.157 nan 8.270 nan 0.000 0.481 190 A N 5.794 128.428 122.820 -0.310 0.000 2.445 190 A HA 0.210 5.237 4.320 1.179 0.000 0.242 190 A C -1.613 175.482 177.584 -0.814 0.000 1.075 190 A CA -1.301 50.192 52.037 -0.906 0.000 0.777 190 A CB 0.112 18.851 19.000 -0.436 0.000 1.013 190 A HN 0.797 nan 8.150 nan 0.000 0.493 191 P HA -0.218 nan 4.420 nan 0.000 0.216 191 P C 1.057 178.081 177.300 -0.461 0.000 1.150 191 P CA 1.639 64.343 63.100 -0.661 0.000 0.837 191 P CB 0.034 31.330 31.700 -0.674 0.000 0.786 192 E N 1.239 121.185 120.200 -0.423 0.000 2.268 192 E HA -0.135 4.923 4.350 1.179 0.000 0.195 192 E C 1.654 178.035 176.600 -0.364 0.000 0.995 192 E CA 0.955 57.175 56.400 -0.302 0.000 0.836 192 E CB -0.888 28.691 29.700 -0.201 0.000 0.763 192 E HN 0.435 nan 8.360 nan 0.000 0.491 193 I N -2.892 117.368 120.570 -0.516 0.000 3.889 193 I HA 0.320 5.197 4.170 1.179 0.000 0.332 193 I C 1.715 177.391 176.117 -0.735 0.000 1.493 193 I CA -0.379 60.419 61.300 -0.836 0.000 1.158 193 I CB 0.394 37.679 38.000 -1.191 0.000 1.117 193 I HN -0.158 nan 8.210 nan 0.000 0.411 194 M N 0.718 120.034 119.600 -0.473 0.000 2.287 194 M HA 0.143 5.331 4.480 1.179 0.000 0.266 194 M C 1.327 177.525 176.300 -0.171 0.000 1.079 194 M CA 1.933 57.035 55.300 -0.331 0.000 1.146 194 M CB 0.074 32.490 32.600 -0.307 0.000 1.374 194 M HN 0.381 nan 8.290 nan 0.000 0.435 195 L N -0.627 120.474 121.223 -0.203 0.000 2.500 195 L HA 0.334 5.382 4.340 1.179 0.000 0.219 195 L C -0.082 176.723 176.870 -0.107 0.000 1.057 195 L CA 0.504 55.277 54.840 -0.111 0.000 0.854 195 L CB -0.244 41.773 42.059 -0.070 0.000 1.078 195 L HN 0.522 nan 8.230 nan 0.000 0.480 196 N N -4.648 113.941 118.700 -0.185 0.000 3.020 196 N HA 0.108 5.556 4.740 1.179 0.000 0.248 196 N C -1.019 174.388 175.510 -0.173 0.000 1.480 196 N CA -0.678 52.327 53.050 -0.074 0.000 0.874 196 N CB -0.051 38.442 38.487 0.011 0.000 1.433 196 N HN -0.096 nan 8.380 nan 0.000 0.530 197 W N 0.413 121.684 121.300 -0.049 0.000 2.764 197 W HA 0.350 5.718 4.660 1.181 0.000 0.427 197 W C 0.419 177.019 176.519 0.134 0.000 0.896 197 W CA -0.240 57.056 57.345 -0.081 0.000 2.307 197 W CB 0.046 29.433 29.460 -0.121 0.000 1.192 197 W HN 0.592 nan 8.180 nan 0.000 0.731 198 M N -1.312 118.434 119.600 0.244 0.000 2.236 198 M HA -0.058 5.130 4.480 1.179 0.000 0.266 198 M C 0.386 176.856 176.300 0.284 0.000 1.070 198 M CA 1.674 57.112 55.300 0.230 0.000 1.137 198 M CB -0.004 32.686 32.600 0.151 0.000 1.378 198 M HN -0.077 nan 8.290 nan 0.000 0.426 199 H N -0.132 119.056 119.070 0.196 0.000 3.239 199 H HA 0.350 5.613 4.556 1.179 0.000 0.320 199 H C -1.729 173.730 175.328 0.217 0.000 1.074 199 H CA -1.008 55.129 56.048 0.149 0.000 1.553 199 H CB 0.903 30.704 29.762 0.066 0.000 1.752 199 H HN 0.149 nan 8.280 nan 0.000 0.513 200 Y N 2.843 123.287 120.300 0.239 0.000 2.713 200 Y HA 0.472 5.729 4.550 1.178 0.000 0.335 200 Y C -1.820 174.148 175.900 0.113 0.000 1.222 200 Y CA -1.121 57.066 58.100 0.146 0.000 1.061 200 Y CB 0.630 39.134 38.460 0.073 0.000 1.314 200 Y HN 0.661 nan 8.280 nan 0.000 0.453 201 N N -1.084 117.584 118.700 -0.054 0.000 3.506 201 N HA 0.259 5.707 4.740 1.179 0.000 0.331 201 N C -0.128 175.344 175.510 -0.063 0.000 1.631 201 N CA -0.697 52.235 53.050 -0.196 0.000 0.786 201 N CB 0.641 39.069 38.487 -0.098 0.000 2.023 201 N HN 0.685 nan 8.380 nan 0.000 0.621 202 Q N -0.753 118.946 119.800 -0.168 0.000 2.291 202 Q HA -0.093 4.955 4.340 1.179 0.000 0.206 202 Q C 0.890 176.803 176.000 -0.146 0.000 0.976 202 Q CA 1.810 57.419 55.803 -0.324 0.000 0.875 202 Q CB -0.560 27.722 28.738 -0.759 0.000 0.927 202 Q HN 0.861 nan 8.270 nan 0.000 0.450 203 T N -1.516 113.036 114.554 -0.003 0.000 3.098 203 T HA -0.041 5.016 4.350 1.179 0.000 0.266 203 T C 1.935 176.754 174.700 0.199 0.000 1.145 203 T CA 0.785 62.956 62.100 0.119 0.000 1.092 203 T CB -0.572 68.367 68.868 0.117 0.000 0.908 203 T HN 0.261 nan 8.240 nan 0.000 0.526 204 V N 0.088 120.126 119.914 0.206 0.000 2.469 204 V HA -0.169 4.659 4.120 1.179 0.000 0.251 204 V C 2.046 178.310 176.094 0.284 0.000 1.064 204 V CA 2.018 64.458 62.300 0.233 0.000 1.066 204 V CB -0.799 31.164 31.823 0.234 0.000 0.667 204 V HN 0.291 nan 8.190 nan 0.000 0.461 205 D N 0.464 121.037 120.400 0.288 0.000 2.183 205 D HA -0.004 5.343 4.640 1.179 0.000 0.203 205 D C 2.206 178.654 176.300 0.245 0.000 0.969 205 D CA 1.197 55.367 54.000 0.282 0.000 0.842 205 D CB -0.064 40.942 40.800 0.344 0.000 0.957 205 D HN 0.434 nan 8.370 nan 0.000 0.484 206 I N 0.376 121.103 120.570 0.262 0.000 2.315 206 I HA -0.212 4.666 4.170 1.179 0.000 0.248 206 I C 2.402 178.651 176.117 0.219 0.000 1.117 206 I CA 0.682 62.103 61.300 0.202 0.000 1.404 206 I CB -0.998 37.111 38.000 0.182 0.000 1.071 206 I HN 0.266 nan 8.210 nan 0.000 0.419 207 W N 2.338 123.707 121.300 0.114 0.000 2.318 207 W HA -0.264 5.102 4.660 1.177 0.000 0.313 207 W C 2.539 179.152 176.519 0.156 0.000 1.221 207 W CA 2.076 59.498 57.345 0.128 0.000 1.266 207 W CB -0.268 29.260 29.460 0.113 0.000 1.150 207 W HN 0.116 nan 8.180 nan 0.000 0.496 208 S N 0.639 116.566 115.700 0.379 0.000 2.368 208 S HA -0.179 4.999 4.470 1.179 0.000 0.225 208 S C 1.835 176.531 174.600 0.160 0.000 1.030 208 S CA 1.596 59.985 58.200 0.316 0.000 0.999 208 S CB -0.773 62.589 63.200 0.271 0.000 0.844 208 S HN 0.131 nan 8.310 nan 0.000 0.459 209 V N 1.912 121.880 119.914 0.090 0.000 2.332 209 V HA -0.173 4.655 4.120 1.179 0.000 0.248 209 V C 2.661 178.750 176.094 -0.008 0.000 1.055 209 V CA 1.947 64.264 62.300 0.028 0.000 1.038 209 V CB -1.592 30.242 31.823 0.019 0.000 0.651 209 V HN 0.589 nan 8.190 nan 0.000 0.450 210 G N -1.109 107.653 108.800 -0.063 0.000 2.440 210 G HA2 -0.295 4.373 3.960 1.179 0.000 0.218 210 G HA3 -0.295 4.373 3.960 1.179 0.000 0.218 210 G C 1.740 176.527 174.900 -0.189 0.000 1.154 210 G CA 1.424 46.421 45.100 -0.172 0.000 0.767 210 G HN 0.541 nan 8.290 nan 0.000 0.552 211 C N 0.205 119.419 119.300 -0.144 0.000 2.432 211 C HA 0.061 5.228 4.460 1.179 0.000 0.277 211 C C 2.857 177.898 174.990 0.085 0.000 1.249 211 C CA 0.524 59.508 59.018 -0.057 0.000 1.725 211 C CB -0.998 26.817 27.740 0.126 0.000 2.028 211 C HN 0.477 nan 8.230 nan 0.000 0.477 212 I N 0.417 121.082 120.570 0.159 0.000 2.179 212 I HA -0.291 4.586 4.170 1.179 0.000 0.242 212 I C 2.670 178.814 176.117 0.044 0.000 1.088 212 I CA 1.790 63.166 61.300 0.127 0.000 1.357 212 I CB -0.484 37.538 38.000 0.036 0.000 1.051 212 I HN 0.358 nan 8.210 nan 0.000 0.409 213 M N 0.775 120.372 119.600 -0.006 0.000 2.082 213 M HA -0.275 4.912 4.480 1.179 0.000 0.258 213 M C 2.423 178.672 176.300 -0.086 0.000 1.069 213 M CA 2.364 57.642 55.300 -0.037 0.000 1.102 213 M CB -0.175 32.382 32.600 -0.071 0.000 1.336 213 M HN 0.290 nan 8.290 nan 0.000 0.404 214 A N -0.121 122.615 122.820 -0.140 0.000 1.908 214 A HA -0.276 4.751 4.320 1.179 0.000 0.218 214 A C 1.950 179.548 177.584 0.023 0.000 1.181 214 A CA 2.226 54.203 52.037 -0.100 0.000 0.627 214 A CB -1.002 17.948 19.000 -0.084 0.000 0.818 214 A HN 0.747 nan 8.150 nan 0.000 0.445 215 E N -0.257 119.949 120.200 0.010 0.000 2.106 215 E HA -0.111 4.947 4.350 1.179 0.000 0.192 215 E C 1.892 178.517 176.600 0.042 0.000 0.984 215 E CA 0.870 57.288 56.400 0.030 0.000 0.806 215 E CB -0.204 29.545 29.700 0.083 0.000 0.750 215 E HN 0.639 nan 8.360 nan 0.000 0.458 216 L N 0.451 121.700 121.223 0.044 0.000 2.131 216 L HA -0.165 4.883 4.340 1.179 0.000 0.210 216 L C 2.414 179.319 176.870 0.058 0.000 1.092 216 L CA 0.743 55.615 54.840 0.054 0.000 0.759 216 L CB -0.266 41.831 42.059 0.063 0.000 0.903 216 L HN 0.242 nan 8.230 nan 0.000 0.435 217 L N -1.472 119.779 121.223 0.047 0.000 2.240 217 L HA -0.094 4.954 4.340 1.179 0.000 0.211 217 L C 2.342 179.254 176.870 0.069 0.000 1.106 217 L CA 1.016 55.891 54.840 0.058 0.000 0.793 217 L CB -0.289 41.789 42.059 0.032 0.000 0.927 217 L HN 0.154 nan 8.230 nan 0.000 0.446 218 T N -1.790 112.802 114.554 0.063 0.000 3.000 218 T HA 0.177 5.235 4.350 1.179 0.000 0.248 218 T C 1.254 175.957 174.700 0.004 0.000 1.034 218 T CA 0.760 62.881 62.100 0.036 0.000 1.060 218 T CB 0.419 69.309 68.868 0.037 0.000 0.983 218 T HN 0.498 nan 8.240 nan 0.000 0.482 219 G N 2.037 110.843 108.800 0.011 0.000 2.162 219 G HA2 -0.225 4.443 3.960 1.179 0.000 0.260 219 G HA3 -0.225 4.443 3.960 1.179 0.000 0.260 219 G C 0.124 175.013 174.900 -0.018 0.000 0.976 219 G CA 0.066 45.169 45.100 0.005 0.000 0.655 219 G HN 0.502 nan 8.290 nan 0.000 0.533 220 R N -0.097 120.377 120.500 -0.043 0.000 2.750 220 R HA 0.573 5.621 4.340 1.179 0.000 0.281 220 R C 0.202 176.433 176.300 -0.115 0.000 0.972 220 R CA -0.080 55.967 56.100 -0.089 0.000 0.912 220 R CB 1.480 31.703 30.300 -0.129 0.000 1.187 220 R HN 0.291 nan 8.270 nan 0.000 0.464 221 T N 1.155 115.612 114.554 -0.162 0.000 2.888 221 T HA 0.032 5.090 4.350 1.179 0.000 0.301 221 T C 1.216 175.715 174.700 -0.335 0.000 1.001 221 T CA -0.473 61.486 62.100 -0.235 0.000 1.147 221 T CB 0.573 69.258 68.868 -0.306 0.000 0.931 221 T HN 0.444 nan 8.240 nan 0.000 0.541 222 L N 4.287 125.272 121.223 -0.396 0.000 2.027 222 L HA 0.348 5.396 4.340 1.179 0.000 0.206 222 L C 0.575 177.054 176.870 -0.651 0.000 1.074 222 L CA 1.608 56.069 54.840 -0.632 0.000 0.745 222 L CB -0.350 41.169 42.059 -0.901 0.000 0.898 222 L HN 0.845 nan 8.230 nan 0.000 0.433 223 F N 0.858 120.652 119.950 -0.260 0.000 2.622 223 F HA 0.348 5.581 4.527 1.178 0.000 0.338 223 F C -2.007 173.555 175.800 -0.397 0.000 1.334 223 F CA -1.639 56.227 58.000 -0.223 0.000 1.179 223 F CB 0.644 39.603 39.000 -0.068 0.000 1.471 223 F HN 0.007 nan 8.300 nan 0.000 0.576 224 P HA 0.098 nan 4.420 nan 0.000 0.230 224 P C 0.540 177.607 177.300 -0.388 0.000 1.791 224 P CA 0.294 62.832 63.100 -0.937 0.000 1.020 224 P CB 0.195 31.396 31.700 -0.831 0.000 1.977 225 G N 1.120 109.888 108.800 -0.054 0.000 2.483 225 G HA2 0.225 4.892 3.960 1.179 0.000 0.248 225 G HA3 0.225 4.892 3.960 1.179 0.000 0.248 225 G C 1.170 176.226 174.900 0.260 0.000 1.248 225 G CA -0.165 45.006 45.100 0.117 0.000 0.838 225 G HN 0.315 nan 8.290 nan 0.000 0.566 226 T N -1.843 112.803 114.554 0.153 0.000 3.054 226 T HA 0.172 5.229 4.350 1.179 0.000 0.259 226 T C 0.466 175.251 174.700 0.142 0.000 1.092 226 T CA 1.017 63.213 62.100 0.160 0.000 1.121 226 T CB -0.190 68.734 68.868 0.092 0.000 0.912 226 T HN 0.718 nan 8.240 nan 0.000 0.489 227 D N -1.413 119.061 120.400 0.122 0.000 2.779 227 D HA 0.258 5.605 4.640 1.179 0.000 0.331 227 D C -0.015 176.368 176.300 0.139 0.000 1.331 227 D CA -0.834 53.252 54.000 0.143 0.000 0.866 227 D CB 0.065 40.916 40.800 0.085 0.000 1.409 227 D HN -0.110 nan 8.370 nan 0.000 0.486 228 H N -0.909 118.119 119.070 -0.071 0.000 2.457 228 H HA 0.091 5.354 4.556 1.179 0.000 0.294 228 H C 1.694 176.905 175.328 -0.195 0.000 1.064 228 H CA 1.670 57.644 56.048 -0.124 0.000 1.330 228 H CB -0.325 29.349 29.762 -0.146 0.000 1.395 228 H HN 0.512 nan 8.280 nan 0.000 0.541 229 I N -1.605 118.900 120.570 -0.109 0.000 2.585 229 I HA 0.022 4.900 4.170 1.179 0.000 0.254 229 I C 1.888 177.927 176.117 -0.130 0.000 1.129 229 I CA 1.268 62.419 61.300 -0.249 0.000 1.455 229 I CB -0.171 37.561 38.000 -0.447 0.000 1.111 229 I HN -0.106 nan 8.210 nan 0.000 0.433 230 D N 0.482 120.845 120.400 -0.060 0.000 2.144 230 D HA -0.271 5.076 4.640 1.179 0.000 0.199 230 D C 2.171 178.445 176.300 -0.042 0.000 0.984 230 D CA 1.406 55.389 54.000 -0.029 0.000 0.834 230 D CB -0.065 40.740 40.800 0.008 0.000 0.955 230 D HN 0.464 nan 8.370 nan 0.000 0.465 231 Q N -0.157 119.613 119.800 -0.050 0.000 2.061 231 Q HA -0.120 4.927 4.340 1.179 0.000 0.204 231 Q C 2.068 177.972 176.000 -0.159 0.000 0.984 231 Q CA 1.242 56.998 55.803 -0.078 0.000 0.846 231 Q CB -0.659 28.016 28.738 -0.105 0.000 0.902 231 Q HN 0.422 nan 8.270 nan 0.000 0.421 232 L N 0.584 121.703 121.223 -0.173 0.000 2.083 232 L HA -0.153 4.895 4.340 1.179 0.000 0.209 232 L C 2.224 179.010 176.870 -0.140 0.000 1.083 232 L CA 2.072 56.799 54.840 -0.189 0.000 0.752 232 L CB -0.530 41.422 42.059 -0.178 0.000 0.899 232 L HN 0.254 nan 8.230 nan 0.000 0.433 233 K N -0.566 119.777 120.400 -0.094 0.000 2.032 233 K HA -0.190 4.838 4.320 1.179 0.000 0.209 233 K C 2.036 178.607 176.600 -0.048 0.000 1.048 233 K CA 1.924 58.180 56.287 -0.051 0.000 0.927 233 K CB -0.263 32.221 32.500 -0.026 0.000 0.712 233 K HN 0.412 nan 8.250 nan 0.000 0.441 234 L N 0.705 121.894 121.223 -0.056 0.000 2.093 234 L HA -0.143 4.905 4.340 1.179 0.000 0.208 234 L C 2.451 179.289 176.870 -0.052 0.000 1.085 234 L CA 0.891 55.733 54.840 0.004 0.000 0.755 234 L CB -0.353 41.748 42.059 0.069 0.000 0.904 234 L HN 0.241 nan 8.230 nan 0.000 0.435 235 I N 0.002 120.362 120.570 -0.349 0.000 2.142 235 I HA -0.326 4.552 4.170 1.179 0.000 0.240 235 I C 2.389 178.433 176.117 -0.121 0.000 1.078 235 I CA 1.513 62.461 61.300 -0.587 0.000 1.343 235 I CB -0.254 37.406 38.000 -0.567 0.000 1.046 235 I HN 0.198 nan 8.210 nan 0.000 0.405 236 L N 0.216 121.394 121.223 -0.074 0.000 2.191 236 L HA -0.186 4.862 4.340 1.179 0.000 0.212 236 L C 2.674 179.570 176.870 0.044 0.000 1.103 236 L CA 0.996 55.838 54.840 0.003 0.000 0.769 236 L CB -0.660 41.392 42.059 -0.012 0.000 0.908 236 L HN 0.256 nan 8.230 nan 0.000 0.438 237 R N 0.523 121.048 120.500 0.041 0.000 2.120 237 R HA -0.193 4.854 4.340 1.179 0.000 0.234 237 R C 2.221 178.572 176.300 0.085 0.000 1.123 237 R CA 1.357 57.489 56.100 0.054 0.000 0.975 237 R CB -0.060 30.265 30.300 0.041 0.000 0.866 237 R HN 0.283 nan 8.270 nan 0.000 0.446 238 L N 0.272 121.585 121.223 0.149 0.000 2.130 238 L HA -0.025 5.023 4.340 1.179 0.000 0.200 238 L C 2.006 179.030 176.870 0.256 0.000 1.075 238 L CA 1.308 56.254 54.840 0.177 0.000 0.768 238 L CB 0.016 42.235 42.059 0.267 0.000 0.933 238 L HN 0.099 nan 8.230 nan 0.000 0.451 239 V N -1.858 118.225 119.914 0.282 0.000 3.541 239 V HA 0.512 5.339 4.120 1.179 0.000 0.267 239 V C 1.000 177.204 176.094 0.183 0.000 1.213 239 V CA 0.120 62.605 62.300 0.308 0.000 1.149 239 V CB -1.486 30.543 31.823 0.344 0.000 0.822 239 V HN 0.667 nan 8.190 nan 0.000 0.462 240 G N 1.110 109.989 108.800 0.132 0.000 2.733 240 G HA2 -0.099 4.568 3.960 1.179 0.000 0.686 240 G HA3 -0.099 4.568 3.960 1.179 0.000 0.686 240 G C -0.247 174.688 174.900 0.058 0.000 1.373 240 G CA -0.362 44.788 45.100 0.083 0.000 0.838 240 G HN 1.262 nan 8.290 nan 0.000 0.588 241 T N 1.176 115.753 114.554 0.037 0.000 2.930 241 T HA 0.541 5.599 4.350 1.179 0.000 0.306 241 T C -1.434 173.278 174.700 0.020 0.000 1.045 241 T CA -0.248 61.865 62.100 0.022 0.000 1.134 241 T CB 1.314 70.192 68.868 0.016 0.000 0.961 241 T HN 0.726 nan 8.240 nan 0.000 0.545 242 P HA 0.332 nan 4.420 nan 0.000 0.274 242 P C 0.504 177.807 177.300 0.004 0.000 1.231 242 P CA -0.334 62.769 63.100 0.004 0.000 0.790 242 P CB 0.634 32.328 31.700 -0.011 0.000 0.951 243 G N 0.302 109.105 108.800 0.004 0.000 2.525 243 G HA2 0.383 5.050 3.960 1.179 0.000 0.287 243 G HA3 0.383 5.050 3.960 1.179 0.000 0.287 243 G C 1.108 176.007 174.900 -0.001 0.000 1.350 243 G CA -0.035 45.067 45.100 0.004 0.000 1.039 243 G HN 0.470 nan 8.290 nan 0.000 0.513 244 A N -1.005 121.815 122.820 0.001 0.000 1.902 244 A HA -0.024 5.003 4.320 1.179 0.000 0.217 244 A C 2.150 179.733 177.584 -0.001 0.000 1.181 244 A CA 2.162 54.199 52.037 -0.000 0.000 0.623 244 A CB -0.475 18.526 19.000 0.002 0.000 0.818 244 A HN 0.506 nan 8.150 nan 0.000 0.443 245 E N -0.731 119.469 120.200 0.000 0.000 2.153 245 E HA -0.134 4.923 4.350 1.179 0.000 0.194 245 E C 1.781 178.376 176.600 -0.007 0.000 0.988 245 E CA 0.914 57.315 56.400 0.000 0.000 0.811 245 E CB -0.269 29.433 29.700 0.003 0.000 0.746 245 E HN 0.516 nan 8.360 nan 0.000 0.466 246 L N -0.506 120.708 121.223 -0.014 0.000 2.168 246 L HA 0.093 5.141 4.340 1.179 0.000 0.203 246 L C 1.934 178.783 176.870 -0.035 0.000 1.078 246 L CA 1.097 55.917 54.840 -0.032 0.000 0.780 246 L CB -0.356 41.682 42.059 -0.035 0.000 0.939 246 L HN 0.111 nan 8.230 nan 0.000 0.451 247 L N 0.334 121.544 121.223 -0.022 0.000 2.131 247 L HA -0.229 4.818 4.340 1.179 0.000 0.210 247 L C 2.535 179.397 176.870 -0.013 0.000 1.092 247 L CA 1.773 56.601 54.840 -0.019 0.000 0.759 247 L CB -0.650 41.402 42.059 -0.011 0.000 0.903 247 L HN 0.418 nan 8.230 nan 0.000 0.435 248 K N 0.473 120.869 120.400 -0.007 0.000 2.362 248 K HA -0.171 4.857 4.320 1.179 0.000 0.200 248 K C 1.456 178.063 176.600 0.011 0.000 1.046 248 K CA 1.202 57.491 56.287 0.003 0.000 0.952 248 K CB -0.122 32.382 32.500 0.007 0.000 0.753 248 K HN 0.273 nan 8.250 nan 0.000 0.466 249 K N 0.884 121.283 120.400 -0.000 0.000 2.404 249 K HA 0.233 5.261 4.320 1.179 0.000 0.194 249 K C 0.023 176.628 176.600 0.009 0.000 1.023 249 K CA -0.014 56.281 56.287 0.014 0.000 1.094 249 K CB 0.326 32.804 32.500 -0.037 0.000 0.841 249 K HN 0.156 nan 8.250 nan 0.000 0.523 250 I N 2.069 122.635 120.570 -0.008 0.000 2.301 250 I HA -0.014 4.863 4.170 1.179 0.000 0.292 250 I C 1.405 177.533 176.117 0.018 0.000 1.046 250 I CA -0.289 61.008 61.300 -0.005 0.000 1.282 250 I CB 1.467 39.453 38.000 -0.023 0.000 1.409 250 I HN 0.112 nan 8.210 nan 0.000 0.484 251 S N 3.188 118.910 115.700 0.037 0.000 2.357 251 S HA -0.118 5.060 4.470 1.179 0.000 0.221 251 S C 1.270 175.885 174.600 0.025 0.000 1.031 251 S CA 0.283 58.505 58.200 0.037 0.000 0.982 251 S CB -0.158 63.073 63.200 0.052 0.000 0.853 251 S HN 0.626 nan 8.310 nan 0.000 0.458 252 S N 2.235 117.951 115.700 0.026 0.000 2.466 252 S HA 0.061 5.238 4.470 1.179 0.000 0.286 252 S C 1.216 175.823 174.600 0.012 0.000 1.221 252 S CA -0.530 57.683 58.200 0.022 0.000 1.091 252 S CB 0.108 63.325 63.200 0.029 0.000 0.956 252 S HN 0.446 nan 8.310 nan 0.000 0.501 253 E N 3.865 124.067 120.200 0.003 0.000 2.110 253 E HA -0.131 4.927 4.350 1.179 0.000 0.193 253 E C 2.051 178.633 176.600 -0.030 0.000 0.988 253 E CA 1.230 57.621 56.400 -0.014 0.000 0.804 253 E CB -0.701 28.988 29.700 -0.019 0.000 0.745 253 E HN 0.740 nan 8.360 nan 0.000 0.458 254 S N 0.893 116.583 115.700 -0.017 0.000 2.368 254 S HA -0.129 5.049 4.470 1.179 0.000 0.225 254 S C 2.129 176.755 174.600 0.043 0.000 1.030 254 S CA 1.354 59.537 58.200 -0.028 0.000 0.999 254 S CB -0.094 63.131 63.200 0.042 0.000 0.844 254 S HN 0.350 nan 8.310 nan 0.000 0.459 255 A N 1.480 124.351 122.820 0.084 0.000 1.897 255 A HA 0.109 5.137 4.320 1.179 0.000 0.215 255 A C 2.280 179.907 177.584 0.071 0.000 1.181 255 A CA 0.952 53.062 52.037 0.121 0.000 0.620 255 A CB -0.596 18.433 19.000 0.048 0.000 0.821 255 A HN 0.567 nan 8.150 nan 0.000 0.443 256 R N -0.119 120.392 120.500 0.019 0.000 2.105 256 R HA -0.148 4.900 4.340 1.179 0.000 0.239 256 R C 1.884 178.178 176.300 -0.010 0.000 1.135 256 R CA 1.818 57.917 56.100 -0.000 0.000 0.967 256 R CB -0.433 29.861 30.300 -0.011 0.000 0.861 256 R HN 0.712 nan 8.270 nan 0.000 0.442 257 N N -0.786 117.885 118.700 -0.048 0.000 2.171 257 N HA -0.136 5.311 4.740 1.179 0.000 0.184 257 N C 1.518 176.969 175.510 -0.098 0.000 1.021 257 N CA 0.841 53.827 53.050 -0.106 0.000 0.854 257 N CB -0.094 38.283 38.487 -0.182 0.000 0.994 257 N HN 0.224 nan 8.380 nan 0.000 0.426 258 Y N 1.443 121.728 120.300 -0.026 0.000 2.165 258 Y HA -0.143 5.114 4.550 1.179 0.000 0.286 258 Y C 2.186 178.066 175.900 -0.033 0.000 1.155 258 Y CA 0.788 58.871 58.100 -0.028 0.000 1.164 258 Y CB -0.125 38.316 38.460 -0.032 0.000 0.978 258 Y HN 0.050 nan 8.280 nan 0.000 0.513 259 I N -0.280 120.364 120.570 0.123 0.000 2.202 259 I HA -0.323 4.555 4.170 1.179 0.000 0.242 259 I C 2.121 178.256 176.117 0.030 0.000 1.091 259 I CA 1.499 62.829 61.300 0.049 0.000 1.368 259 I CB -0.434 37.573 38.000 0.012 0.000 1.058 259 I HN 0.309 nan 8.210 nan 0.000 0.410 260 Q N 0.158 119.968 119.800 0.018 0.000 2.245 260 Q HA -0.103 4.945 4.340 1.179 0.000 0.201 260 Q C 2.058 178.062 176.000 0.005 0.000 0.955 260 Q CA 1.529 57.335 55.803 0.004 0.000 0.870 260 Q CB -0.070 28.663 28.738 -0.007 0.000 0.945 260 Q HN 0.539 nan 8.270 nan 0.000 0.461 261 S N -0.620 115.085 115.700 0.008 0.000 2.701 261 S HA 0.089 5.267 4.470 1.179 0.000 0.220 261 S C 0.824 175.438 174.600 0.023 0.000 0.954 261 S CA -0.189 58.013 58.200 0.004 0.000 0.936 261 S CB -0.061 63.130 63.200 -0.015 0.000 0.777 261 S HN 0.100 nan 8.310 nan 0.000 0.518 262 L N -0.067 121.173 121.223 0.028 0.000 2.928 262 L HA 0.664 5.712 4.340 1.179 0.000 0.162 262 L C 1.647 178.527 176.870 0.016 0.000 1.540 262 L CA 0.359 55.216 54.840 0.027 0.000 1.836 262 L CB -0.037 42.037 42.059 0.026 0.000 2.626 262 L HN 0.262 nan 8.230 nan 0.000 0.549 263 A N -1.057 121.772 122.820 0.014 0.000 2.392 263 A HA 0.372 5.400 4.320 1.179 0.000 0.217 263 A C -0.261 177.328 177.584 0.009 0.000 2.391 263 A CA 0.309 52.351 52.037 0.010 0.000 1.329 263 A CB 0.199 19.205 19.000 0.009 0.000 1.199 263 A HN 0.565 nan 8.150 nan 0.000 0.527 264 Q N -1.087 118.720 119.800 0.010 0.000 2.391 264 Q HA 0.728 5.776 4.340 1.179 0.000 0.279 264 Q C -1.875 174.134 176.000 0.015 0.000 1.028 264 Q CA -0.281 55.530 55.803 0.013 0.000 0.836 264 Q CB 1.580 30.325 28.738 0.011 0.000 1.414 264 Q HN 0.532 nan 8.270 nan 0.000 0.397 265 M N 3.824 123.437 119.600 0.020 0.000 2.326 265 M HA 0.532 5.719 4.480 1.179 0.000 0.292 265 M C -2.459 173.861 176.300 0.034 0.000 1.081 265 M CA -1.899 53.416 55.300 0.025 0.000 0.919 265 M CB 2.557 35.174 32.600 0.028 0.000 1.634 265 M HN 0.520 nan 8.290 nan 0.000 0.451 266 P HA 0.117 nan 4.420 nan 0.000 0.275 266 P C -1.169 176.171 177.300 0.066 0.000 1.227 266 P CA -0.345 62.781 63.100 0.043 0.000 0.781 266 P CB 0.730 32.451 31.700 0.036 0.000 0.906 267 K N 3.515 123.963 120.400 0.080 0.000 2.484 267 K HA 0.064 5.092 4.320 1.179 0.000 0.280 267 K C 0.392 177.074 176.600 0.137 0.000 1.013 267 K CA 0.058 56.421 56.287 0.127 0.000 1.029 267 K CB 0.062 32.634 32.500 0.119 0.000 0.902 267 K HN 0.433 nan 8.250 nan 0.000 0.481 268 M N 2.679 122.387 119.600 0.179 0.000 2.163 268 M HA 0.057 5.245 4.480 1.179 0.000 0.305 268 M C 0.255 176.695 176.300 0.233 0.000 1.166 268 M CA -0.268 55.118 55.300 0.143 0.000 1.132 268 M CB 0.438 33.074 32.600 0.060 0.000 1.413 268 M HN 0.521 nan 8.290 nan 0.000 0.478 269 N N 1.163 119.957 118.700 0.157 0.000 2.406 269 N HA 0.164 5.611 4.740 1.179 0.000 0.251 269 N C 0.107 175.776 175.510 0.265 0.000 1.069 269 N CA 0.164 53.328 53.050 0.190 0.000 0.947 269 N CB 0.474 39.019 38.487 0.098 0.000 1.111 269 N HN 0.556 nan 8.380 nan 0.000 0.497 270 F N 1.075 121.069 119.950 0.074 0.000 2.269 270 F HA -0.196 5.038 4.527 1.179 0.000 0.301 270 F C 2.265 178.170 175.800 0.175 0.000 1.082 270 F CA 0.549 58.659 58.000 0.182 0.000 1.360 270 F CB 0.223 39.356 39.000 0.222 0.000 1.041 270 F HN 0.562 nan 8.300 nan 0.000 0.512 271 A N 0.219 123.202 122.820 0.271 0.000 1.972 271 A HA -0.197 4.830 4.320 1.179 0.000 0.219 271 A C 1.906 179.542 177.584 0.086 0.000 1.169 271 A CA 1.826 53.957 52.037 0.156 0.000 0.635 271 A CB -0.584 18.476 19.000 0.101 0.000 0.810 271 A HN 0.307 nan 8.150 nan 0.000 0.446 272 N N -0.094 118.635 118.700 0.048 0.000 2.092 272 N HA -0.124 5.324 4.740 1.179 0.000 0.189 272 N C 1.869 177.305 175.510 -0.124 0.000 1.040 272 N CA 1.865 54.898 53.050 -0.028 0.000 0.845 272 N CB -0.791 37.674 38.487 -0.037 0.000 1.017 272 N HN 0.403 nan 8.380 nan 0.000 0.426 273 V N -0.624 119.138 119.914 -0.253 0.000 2.626 273 V HA 0.004 4.831 4.120 1.179 0.000 0.252 273 V C 0.486 176.124 176.094 -0.760 0.000 1.067 273 V CA 1.411 63.371 62.300 -0.567 0.000 1.081 273 V CB -0.559 30.793 31.823 -0.786 0.000 0.686 273 V HN 0.190 nan 8.190 nan 0.000 0.468 274 F N 1.393 121.275 119.950 -0.115 0.000 2.772 274 F HA 0.511 5.746 4.527 1.180 0.000 0.302 274 F C 0.750 176.521 175.800 -0.049 0.000 1.136 274 F CA -0.964 56.981 58.000 -0.093 0.000 1.322 274 F CB -0.219 38.722 39.000 -0.098 0.000 0.967 274 F HN 0.030 nan 8.300 nan 0.000 0.513 275 I N -0.155 120.442 120.570 0.044 0.000 2.775 275 I HA 0.279 5.157 4.170 1.179 0.000 0.290 275 I C 1.350 177.489 176.117 0.038 0.000 1.203 275 I CA 0.916 62.239 61.300 0.037 0.000 1.433 275 I CB -0.189 37.814 38.000 0.004 0.000 1.354 275 I HN 0.486 nan 8.210 nan 0.000 0.579 276 G N 3.516 112.340 108.800 0.039 0.000 2.397 276 G HA2 -0.181 4.487 3.960 1.179 0.000 0.211 276 G HA3 -0.181 4.487 3.960 1.179 0.000 0.211 276 G C 0.434 175.361 174.900 0.045 0.000 1.077 276 G CA -0.064 45.057 45.100 0.035 0.000 0.649 276 G HN 1.180 nan 8.290 nan 0.000 0.511 277 A N 0.593 123.449 122.820 0.061 0.000 2.445 277 A HA 0.508 5.536 4.320 1.179 0.000 0.242 277 A C 0.734 178.339 177.584 0.035 0.000 1.075 277 A CA 0.638 52.705 52.037 0.049 0.000 0.777 277 A CB 0.088 19.113 19.000 0.041 0.000 1.013 277 A HN 1.025 nan 8.150 nan 0.000 0.493 278 N N 1.978 120.704 118.700 0.043 0.000 2.236 278 N HA -0.032 5.416 4.740 1.179 0.000 0.274 278 N C -1.748 173.762 175.510 0.001 0.000 1.339 278 N CA -1.044 52.039 53.050 0.054 0.000 0.845 278 N CB 0.589 39.170 38.487 0.157 0.000 1.091 278 N HN 0.223 nan 8.380 nan 0.000 0.489 279 P HA -0.106 nan 4.420 nan 0.000 0.219 279 P C 1.398 178.690 177.300 -0.015 0.000 1.146 279 P CA 0.961 64.064 63.100 0.004 0.000 0.808 279 P CB 0.248 31.958 31.700 0.017 0.000 0.779 280 L N -1.211 120.014 121.223 0.004 0.000 2.093 280 L HA -0.142 4.905 4.340 1.179 0.000 0.208 280 L C 2.483 179.244 176.870 -0.181 0.000 1.085 280 L CA 1.421 56.278 54.840 0.028 0.000 0.755 280 L CB -1.176 40.962 42.059 0.132 0.000 0.904 280 L HN -0.036 nan 8.230 nan 0.000 0.435 281 A N -0.160 122.355 122.820 -0.507 0.000 1.902 281 A HA -0.145 4.883 4.320 1.179 0.000 0.217 281 A C 2.329 179.619 177.584 -0.490 0.000 1.181 281 A CA 1.807 53.286 52.037 -0.929 0.000 0.623 281 A CB -0.790 17.743 19.000 -0.779 0.000 0.818 281 A HN 0.194 nan 8.150 nan 0.000 0.443 282 V N 0.391 120.151 119.914 -0.257 0.000 2.427 282 V HA -0.249 4.579 4.120 1.179 0.000 0.248 282 V C 2.279 178.319 176.094 -0.091 0.000 1.051 282 V CA 2.445 64.671 62.300 -0.123 0.000 1.048 282 V CB -0.825 31.020 31.823 0.037 0.000 0.666 282 V HN 0.758 nan 8.190 nan 0.000 0.456 283 D N -0.202 120.150 120.400 -0.080 0.000 2.117 283 D HA -0.180 5.167 4.640 1.179 0.000 0.198 283 D C 1.997 178.213 176.300 -0.140 0.000 0.982 283 D CA 1.075 55.049 54.000 -0.044 0.000 0.828 283 D CB -0.090 40.757 40.800 0.078 0.000 0.967 283 D HN 0.255 nan 8.370 nan 0.000 0.464 284 L N 0.267 121.321 121.223 -0.280 0.000 2.042 284 L HA -0.087 4.961 4.340 1.179 0.000 0.210 284 L C 2.101 178.788 176.870 -0.305 0.000 1.076 284 L CA 1.511 56.042 54.840 -0.514 0.000 0.749 284 L CB -0.562 41.093 42.059 -0.672 0.000 0.893 284 L HN 0.212 nan 8.230 nan 0.000 0.432 285 L N -0.681 120.377 121.223 -0.275 0.000 2.042 285 L HA -0.247 4.800 4.340 1.179 0.000 0.210 285 L C 2.560 179.403 176.870 -0.046 0.000 1.076 285 L CA 1.729 56.460 54.840 -0.181 0.000 0.749 285 L CB -0.498 41.380 42.059 -0.302 0.000 0.893 285 L HN 0.387 nan 8.230 nan 0.000 0.432 286 E N 0.177 120.265 120.200 -0.188 0.000 2.150 286 E HA -0.206 4.851 4.350 1.179 0.000 0.193 286 E C 2.063 178.506 176.600 -0.262 0.000 0.985 286 E CA 1.038 57.120 56.400 -0.529 0.000 0.814 286 E CB 0.194 29.502 29.700 -0.653 0.000 0.752 286 E HN 0.340 nan 8.360 nan 0.000 0.466 287 K N -0.486 119.813 120.400 -0.169 0.000 2.228 287 K HA -0.007 5.020 4.320 1.179 0.000 0.202 287 K C 2.018 178.594 176.600 -0.039 0.000 1.051 287 K CA 1.111 57.341 56.287 -0.096 0.000 0.960 287 K CB 0.050 32.489 32.500 -0.101 0.000 0.743 287 K HN 0.246 nan 8.250 nan 0.000 0.458 288 M N 0.362 119.929 119.600 -0.055 0.000 2.236 288 M HA -0.023 5.165 4.480 1.179 0.000 0.266 288 M C 1.086 177.393 176.300 0.011 0.000 1.070 288 M CA 1.136 56.429 55.300 -0.012 0.000 1.137 288 M CB 0.116 32.681 32.600 -0.058 0.000 1.378 288 M HN 0.002 nan 8.290 nan 0.000 0.426 289 L N 1.165 122.365 121.223 -0.039 0.000 3.001 289 L HA 0.231 5.279 4.340 1.179 0.000 0.234 289 L C -0.425 176.587 176.870 0.237 0.000 1.321 289 L CA -0.656 54.111 54.840 -0.121 0.000 1.138 289 L CB -0.125 41.870 42.059 -0.107 0.000 1.503 289 L HN -0.053 nan 8.230 nan 0.000 0.487 290 V N 0.769 120.848 119.914 0.275 0.000 2.530 290 V HA -0.011 4.817 4.120 1.179 0.000 0.282 290 V C 1.172 177.474 176.094 0.345 0.000 1.048 290 V CA -0.233 62.211 62.300 0.240 0.000 0.997 290 V CB 2.149 34.047 31.823 0.126 0.000 0.987 290 V HN 0.333 nan 8.190 nan 0.000 0.477 291 L N 3.175 124.539 121.223 0.234 0.000 2.056 291 L HA 0.045 5.093 4.340 1.179 0.000 0.207 291 L C 1.238 178.107 176.870 -0.001 0.000 1.078 291 L CA 1.567 56.472 54.840 0.108 0.000 0.749 291 L CB -0.364 41.730 42.059 0.058 0.000 0.901 291 L HN 0.775 nan 8.230 nan 0.000 0.433 292 D N -1.282 119.129 120.400 0.019 0.000 2.336 292 D HA -0.012 5.335 4.640 1.179 0.000 0.249 292 D C 1.409 177.710 176.300 0.002 0.000 1.213 292 D CA 0.619 54.604 54.000 -0.025 0.000 0.870 292 D CB 1.385 42.176 40.800 -0.016 0.000 1.076 292 D HN 0.192 nan 8.370 nan 0.000 0.483 293 S N 3.479 119.158 115.700 -0.035 0.000 2.392 293 S HA -0.229 4.949 4.470 1.179 0.000 0.232 293 S C 1.107 175.737 174.600 0.049 0.000 1.041 293 S CA 1.553 59.761 58.200 0.015 0.000 1.026 293 S CB -0.029 63.169 63.200 -0.003 0.000 0.845 293 S HN 0.540 nan 8.310 nan 0.000 0.465 294 D N 0.358 120.779 120.400 0.035 0.000 2.312 294 D HA 0.033 5.381 4.640 1.179 0.000 0.211 294 D C 1.502 177.831 176.300 0.050 0.000 0.964 294 D CA 0.697 54.735 54.000 0.063 0.000 0.877 294 D CB -0.034 40.813 40.800 0.078 0.000 0.924 294 D HN 0.363 nan 8.370 nan 0.000 0.515 295 K N 0.271 120.698 120.400 0.044 0.000 2.358 295 K HA 0.126 5.153 4.320 1.179 0.000 0.200 295 K C 0.756 177.389 176.600 0.055 0.000 1.030 295 K CA -0.289 56.025 56.287 0.044 0.000 1.097 295 K CB 0.864 33.384 32.500 0.034 0.000 0.862 295 K HN 0.038 nan 8.250 nan 0.000 0.534 296 R N 1.387 121.932 120.500 0.075 0.000 2.543 296 R HA 0.182 5.229 4.340 1.179 0.000 0.277 296 R C 0.086 176.433 176.300 0.078 0.000 1.074 296 R CA -0.199 55.958 56.100 0.095 0.000 1.076 296 R CB 0.303 30.691 30.300 0.147 0.000 0.993 296 R HN 0.045 nan 8.270 nan 0.000 0.459 297 I N 3.313 123.923 120.570 0.066 0.000 2.815 297 I HA -0.079 4.799 4.170 1.179 0.000 0.291 297 I C 0.574 176.738 176.117 0.079 0.000 1.209 297 I CA 0.610 61.946 61.300 0.060 0.000 1.431 297 I CB 0.817 38.838 38.000 0.034 0.000 1.351 297 I HN 0.812 nan 8.210 nan 0.000 0.585 298 T N 3.627 118.228 114.554 0.078 0.000 2.862 298 T HA 0.484 5.541 4.350 1.179 0.000 0.276 298 T C 1.025 175.784 174.700 0.098 0.000 0.974 298 T CA -0.193 61.965 62.100 0.098 0.000 0.966 298 T CB 1.570 70.491 68.868 0.087 0.000 1.072 298 T HN 0.695 nan 8.240 nan 0.000 0.538 299 A N 0.830 123.725 122.820 0.125 0.000 1.877 299 A HA 0.189 5.217 4.320 1.179 0.000 0.216 299 A C 2.652 180.250 177.584 0.024 0.000 1.186 299 A CA 1.883 53.952 52.037 0.053 0.000 0.620 299 A CB -1.606 17.401 19.000 0.011 0.000 0.822 299 A HN 1.251 nan 8.150 nan 0.000 0.443 300 A N -0.719 122.132 122.820 0.052 0.000 1.902 300 A HA -0.228 4.800 4.320 1.179 0.000 0.217 300 A C 2.128 179.741 177.584 0.049 0.000 1.181 300 A CA 1.754 53.821 52.037 0.050 0.000 0.623 300 A CB -0.611 18.431 19.000 0.071 0.000 0.818 300 A HN 0.661 nan 8.150 nan 0.000 0.443 301 Q N -0.706 119.132 119.800 0.062 0.000 2.084 301 Q HA -0.085 4.963 4.340 1.179 0.000 0.202 301 Q C 2.396 178.448 176.000 0.087 0.000 0.978 301 Q CA 1.414 57.260 55.803 0.072 0.000 0.844 301 Q CB -0.387 28.394 28.738 0.073 0.000 0.898 301 Q HN 0.687 nan 8.270 nan 0.000 0.426 302 A N 0.686 123.556 122.820 0.084 0.000 1.969 302 A HA -0.126 4.902 4.320 1.179 0.000 0.218 302 A C 2.015 179.734 177.584 0.224 0.000 1.169 302 A CA 0.953 53.075 52.037 0.141 0.000 0.635 302 A CB -0.541 18.529 19.000 0.116 0.000 0.810 302 A HN 0.288 nan 8.150 nan 0.000 0.445 303 L N -0.970 120.275 121.223 0.036 0.000 2.201 303 L HA -0.131 4.916 4.340 1.179 0.000 0.212 303 L C 2.749 179.465 176.870 -0.257 0.000 1.105 303 L CA 0.875 55.667 54.840 -0.079 0.000 0.775 303 L CB -0.289 41.698 42.059 -0.121 0.000 0.913 303 L HN 0.422 nan 8.230 nan 0.000 0.440 304 A N -2.187 120.500 122.820 -0.222 0.000 2.238 304 A HA -0.072 4.956 4.320 1.179 0.000 0.208 304 A C 1.034 178.671 177.584 0.087 0.000 1.177 304 A CA -0.012 51.887 52.037 -0.229 0.000 0.804 304 A CB -0.668 18.324 19.000 -0.013 0.000 0.823 304 A HN 0.345 nan 8.150 nan 0.000 0.482 305 H N -0.454 118.686 119.070 0.116 0.000 2.790 305 H HA 0.307 5.570 4.556 1.179 0.000 0.358 305 H C 1.412 176.826 175.328 0.144 0.000 1.103 305 H CA 0.311 56.442 56.048 0.137 0.000 1.426 305 H CB 1.162 31.020 29.762 0.159 0.000 1.424 305 H HN 0.155 nan 8.280 nan 0.000 0.599 306 A N 4.728 127.364 122.820 -0.307 0.000 2.070 306 A HA -0.233 4.795 4.320 1.179 0.000 0.220 306 A C 1.958 179.509 177.584 -0.055 0.000 1.159 306 A CA 1.005 52.940 52.037 -0.170 0.000 0.656 306 A CB -0.807 18.046 19.000 -0.247 0.000 0.800 306 A HN 0.851 nan 8.150 nan 0.000 0.453 307 Y N -0.208 119.987 120.300 -0.174 0.000 2.241 307 Y HA -0.212 5.045 4.550 1.178 0.000 0.286 307 Y C 1.120 176.849 175.900 -0.285 0.000 1.166 307 Y CA 1.423 59.387 58.100 -0.226 0.000 1.203 307 Y CB -0.440 37.825 38.460 -0.325 0.000 0.977 307 Y HN 0.352 nan 8.280 nan 0.000 0.529 308 F N -1.014 119.031 119.950 0.157 0.000 2.645 308 F HA 0.318 5.555 4.527 1.183 0.000 0.300 308 F C 1.998 177.845 175.800 0.077 0.000 1.115 308 F CA 0.111 58.177 58.000 0.111 0.000 1.355 308 F CB -0.388 38.777 39.000 0.274 0.000 1.026 308 F HN 0.053 nan 8.300 nan 0.000 0.536 309 A N -0.062 122.834 122.820 0.127 0.000 2.024 309 A HA -0.207 4.821 4.320 1.179 0.000 0.220 309 A C 2.170 179.736 177.584 -0.031 0.000 1.164 309 A CA 1.408 53.491 52.037 0.076 0.000 0.643 309 A CB -0.257 18.753 19.000 0.017 0.000 0.806 309 A HN 0.269 nan 8.150 nan 0.000 0.451 310 Q N -1.966 117.746 119.800 -0.146 0.000 2.378 310 Q HA -0.020 5.028 4.340 1.179 0.000 0.205 310 Q C 0.867 176.511 176.000 -0.594 0.000 0.954 310 Q CA 1.211 56.771 55.803 -0.404 0.000 0.901 310 Q CB -0.316 28.084 28.738 -0.564 0.000 0.981 310 Q HN 0.922 nan 8.270 nan 0.000 0.483 311 Y N -1.864 118.342 120.300 -0.156 0.000 2.526 311 Y HA 0.115 5.373 4.550 1.180 0.000 0.265 311 Y C 0.725 176.380 175.900 -0.407 0.000 1.092 311 Y CA -0.630 57.229 58.100 -0.401 0.000 1.277 311 Y CB 0.234 38.224 38.460 -0.784 0.000 1.228 311 Y HN 0.076 nan 8.280 nan 0.000 0.507 312 H N 1.983 120.998 119.070 -0.092 0.000 3.004 312 H HA 0.173 5.435 4.556 1.178 0.000 0.316 312 H C -1.046 174.344 175.328 0.103 0.000 1.014 312 H CA -0.002 56.125 56.048 0.131 0.000 1.454 312 H CB 0.270 30.172 29.762 0.232 0.000 1.472 312 H HN 0.067 nan 8.280 nan 0.000 0.571 313 D N 5.981 126.354 120.400 -0.046 0.000 2.476 313 D HA 0.211 5.559 4.640 1.179 0.000 0.251 313 D C -2.213 174.006 176.300 -0.135 0.000 1.291 313 D CA -2.205 51.682 54.000 -0.188 0.000 0.939 313 D CB 1.805 42.589 40.800 -0.027 0.000 1.221 313 D HN 0.308 nan 8.370 nan 0.000 0.567 314 P HA -0.025 nan 4.420 nan 0.000 0.222 314 P C 0.491 177.814 177.300 0.038 0.000 1.147 314 P CA 0.659 63.756 63.100 -0.005 0.000 0.790 314 P CB 0.430 32.131 31.700 0.002 0.000 0.780 315 D N -1.217 119.185 120.400 0.003 0.000 2.363 315 D HA -0.061 5.286 4.640 1.179 0.000 0.220 315 D C 0.333 176.655 176.300 0.036 0.000 0.994 315 D CA 1.057 55.070 54.000 0.021 0.000 0.890 315 D CB -0.223 40.580 40.800 0.005 0.000 0.906 315 D HN 0.168 nan 8.370 nan 0.000 0.530 316 D N 0.261 120.694 120.400 0.055 0.000 2.952 316 D HA 0.093 5.441 4.640 1.179 0.000 0.373 316 D C -0.851 175.508 176.300 0.098 0.000 1.360 316 D CA -0.183 53.854 54.000 0.061 0.000 0.788 316 D CB 0.005 40.838 40.800 0.055 0.000 1.192 316 D HN -0.119 nan 8.370 nan 0.000 0.462 317 E N 1.504 121.774 120.200 0.117 0.000 3.386 317 E HA 0.224 5.282 4.350 1.179 0.000 0.236 317 E C -2.392 174.308 176.600 0.166 0.000 1.227 317 E CA -1.524 54.966 56.400 0.150 0.000 0.970 317 E CB 1.439 31.250 29.700 0.184 0.000 1.343 317 E HN 0.241 nan 8.360 nan 0.000 0.397 318 P HA 0.029 nan 4.420 nan 0.000 0.272 318 P C 0.035 177.527 177.300 0.320 0.000 1.240 318 P CA -0.301 62.922 63.100 0.206 0.000 0.791 318 P CB 0.953 32.751 31.700 0.164 0.000 0.978 319 V N -2.336 117.724 119.914 0.242 0.000 3.093 319 V HA 0.882 5.710 4.120 1.179 0.000 0.320 319 V C -0.135 176.029 176.094 0.116 0.000 1.093 319 V CA -1.280 61.115 62.300 0.159 0.000 1.016 319 V CB 1.004 32.869 31.823 0.070 0.000 1.096 319 V HN 0.716 nan 8.190 nan 0.000 0.452 320 A N 0.852 123.536 122.820 -0.226 0.000 2.293 320 A HA 0.613 5.640 4.320 1.179 0.000 0.302 320 A C -0.141 177.434 177.584 -0.015 0.000 1.119 320 A CA -0.568 51.255 52.037 -0.357 0.000 0.823 320 A CB 0.078 18.594 19.000 -0.807 0.000 1.097 320 A HN 0.963 nan 8.150 nan 0.000 0.491 321 D N 1.292 121.748 120.400 0.093 0.000 2.378 321 D HA 0.295 5.643 4.640 1.179 0.000 0.238 321 D C -2.296 174.161 176.300 0.263 0.000 1.180 321 D CA -0.576 53.508 54.000 0.139 0.000 0.895 321 D CB -0.113 40.730 40.800 0.071 0.000 1.192 321 D HN 0.207 nan 8.370 nan 0.000 0.438 322 P HA -0.020 nan 4.420 nan 0.000 0.262 322 P C -0.856 176.605 177.300 0.268 0.000 1.182 322 P CA 0.280 63.483 63.100 0.171 0.000 0.761 322 P CB 0.049 31.816 31.700 0.111 0.000 0.795 323 Y N 2.609 122.869 120.300 -0.066 0.000 2.341 323 Y HA 0.374 5.329 4.550 0.675 0.000 0.338 323 Y C -0.518 175.332 175.900 -0.082 0.000 0.965 323 Y CA -1.446 56.496 58.100 -0.264 0.000 1.108 323 Y CB 1.184 39.258 38.460 -0.644 0.000 1.180 323 Y HN 0.245 nan 8.280 nan 0.000 0.458 324 D N 4.784 124.905 120.400 -0.464 0.000 2.380 324 D HA 0.115 5.463 4.640 1.179 0.000 0.230 324 D C 0.007 175.985 176.300 -0.536 0.000 1.154 324 D CA -0.215 53.576 54.000 -0.349 0.000 0.859 324 D CB 0.823 41.556 40.800 -0.112 0.000 1.045 324 D HN 0.749 nan 8.370 nan 0.000 0.495 325 Q N 1.946 121.484 119.800 -0.437 0.000 2.188 325 Q HA 0.086 5.133 4.340 1.179 0.000 0.212 325 Q C 0.841 176.621 176.000 -0.366 0.000 0.846 325 Q CA -0.215 55.326 55.803 -0.436 0.000 0.989 325 Q CB 0.260 28.809 28.738 -0.314 0.000 1.114 325 Q HN 0.316 nan 8.270 nan 0.000 0.488 326 S N 0.823 116.438 115.700 -0.142 0.000 2.399 326 S HA -0.234 4.944 4.470 1.179 0.000 0.231 326 S C 1.663 176.255 174.600 -0.013 0.000 1.022 326 S CA 0.920 59.078 58.200 -0.069 0.000 0.983 326 S CB -0.965 62.233 63.200 -0.004 0.000 0.803 326 S HN 0.674 nan 8.310 nan 0.000 0.480 327 F N 2.383 122.394 119.950 0.102 0.000 2.236 327 F HA 0.038 5.249 4.527 1.139 0.000 0.302 327 F C 2.014 177.974 175.800 0.267 0.000 1.073 327 F CA 1.208 59.362 58.000 0.257 0.000 1.336 327 F CB -0.750 38.539 39.000 0.480 0.000 1.040 327 F HN 0.084 nan 8.300 nan 0.000 0.507 328 E N 1.114 120.865 120.200 -0.749 0.000 2.204 328 E HA -0.166 4.891 4.350 1.179 0.000 0.195 328 E C 2.350 178.880 176.600 -0.116 0.000 0.990 328 E CA 1.440 57.548 56.400 -0.487 0.000 0.821 328 E CB -0.490 28.884 29.700 -0.543 0.000 0.750 328 E HN 0.678 nan 8.360 nan 0.000 0.477 329 S N 0.099 115.760 115.700 -0.065 0.000 2.561 329 S HA 0.045 5.222 4.470 1.179 0.000 0.225 329 S C 1.121 175.760 174.600 0.066 0.000 0.977 329 S CA -0.095 58.100 58.200 -0.008 0.000 0.926 329 S CB 0.158 63.344 63.200 -0.023 0.000 0.769 329 S HN -0.080 nan 8.310 nan 0.000 0.533 330 R N 1.809 122.406 120.500 0.162 0.000 2.404 330 R HA 0.465 5.513 4.340 1.179 0.000 0.291 330 R C -1.455 175.011 176.300 0.275 0.000 1.025 330 R CA -0.170 56.040 56.100 0.184 0.000 0.991 330 R CB 0.553 30.961 30.300 0.180 0.000 1.053 330 R HN 0.102 nan 8.270 nan 0.000 0.479 331 D N 3.725 124.214 120.400 0.148 0.000 2.464 331 D HA 0.279 5.627 4.640 1.179 0.000 0.243 331 D C -0.493 175.843 176.300 0.060 0.000 1.104 331 D CA -0.128 53.975 54.000 0.171 0.000 0.883 331 D CB 0.746 41.604 40.800 0.098 0.000 1.050 331 D HN 0.233 nan 8.370 nan 0.000 0.524 332 L N 0.823 122.071 121.223 0.041 0.000 2.271 332 L HA 0.496 5.544 4.340 1.179 0.000 0.265 332 L C -0.234 176.559 176.870 -0.128 0.000 1.013 332 L CA -1.262 53.397 54.840 -0.302 0.000 0.820 332 L CB 1.053 42.479 42.059 -1.056 0.000 1.352 332 L HN -0.014 nan 8.230 nan 0.000 0.443 333 L N 0.715 121.821 121.223 -0.195 0.000 2.395 333 L HA 0.237 5.285 4.340 1.179 0.000 0.269 333 L C 1.193 178.067 176.870 0.005 0.000 1.133 333 L CA 0.377 55.181 54.840 -0.060 0.000 0.812 333 L CB 0.857 42.865 42.059 -0.085 0.000 1.125 333 L HN 0.493 nan 8.230 nan 0.000 0.452 334 I N 0.957 121.592 120.570 0.108 0.000 2.185 334 I HA -0.325 4.553 4.170 1.179 0.000 0.246 334 I C 1.344 177.484 176.117 0.039 0.000 1.088 334 I CA 1.279 62.678 61.300 0.166 0.000 1.347 334 I CB -0.057 38.013 38.000 0.116 0.000 1.041 334 I HN 0.688 nan 8.210 nan 0.000 0.415 335 D N 0.436 120.806 120.400 -0.049 0.000 2.219 335 D HA -0.140 5.208 4.640 1.179 0.000 0.205 335 D C 2.115 178.334 176.300 -0.134 0.000 0.970 335 D CA 0.944 54.877 54.000 -0.110 0.000 0.851 335 D CB -0.052 40.687 40.800 -0.101 0.000 0.943 335 D HN 0.436 nan 8.370 nan 0.000 0.488 336 E N -0.633 119.459 120.200 -0.178 0.000 2.046 336 E HA -0.129 4.928 4.350 1.179 0.000 0.190 336 E C 2.091 178.523 176.600 -0.280 0.000 0.982 336 E CA 0.632 56.863 56.400 -0.281 0.000 0.800 336 E CB -0.179 29.264 29.700 -0.428 0.000 0.756 336 E HN 0.403 nan 8.360 nan 0.000 0.449 337 W N 1.736 122.956 121.300 -0.134 0.000 2.338 337 W HA -0.182 5.178 4.660 1.167 0.000 0.304 337 W C 2.487 178.956 176.519 -0.082 0.000 1.212 337 W CA 0.896 58.154 57.345 -0.144 0.000 1.264 337 W CB -0.021 29.429 29.460 -0.017 0.000 1.142 337 W HN 0.029 nan 8.180 nan 0.000 0.512 338 K N 0.194 120.608 120.400 0.024 0.000 2.057 338 K HA -0.202 4.825 4.320 1.179 0.000 0.207 338 K C 2.337 178.943 176.600 0.010 0.000 1.049 338 K CA 1.765 57.867 56.287 -0.309 0.000 0.931 338 K CB -0.518 31.494 32.500 -0.814 0.000 0.714 338 K HN -0.014 nan 8.250 nan 0.000 0.440 339 S N 0.639 116.327 115.700 -0.020 0.000 2.356 339 S HA -0.085 5.092 4.470 1.179 0.000 0.223 339 S C 1.962 176.625 174.600 0.104 0.000 1.032 339 S CA 1.075 59.299 58.200 0.039 0.000 1.005 339 S CB -0.305 62.876 63.200 -0.032 0.000 0.867 339 S HN 0.368 nan 8.310 nan 0.000 0.449 340 L N 0.742 121.983 121.223 0.030 0.000 2.043 340 L HA -0.148 4.900 4.340 1.179 0.000 0.212 340 L C 2.807 179.856 176.870 0.300 0.000 1.075 340 L CA 1.792 56.657 54.840 0.041 0.000 0.752 340 L CB -1.103 40.762 42.059 -0.324 0.000 0.891 340 L HN 0.352 nan 8.230 nan 0.000 0.432 341 T N -1.667 113.136 114.554 0.416 0.000 2.737 341 T HA -0.234 4.824 4.350 1.179 0.000 0.265 341 T C 1.706 176.627 174.700 0.369 0.000 1.038 341 T CA 1.257 63.687 62.100 0.551 0.000 1.144 341 T CB -0.375 68.932 68.868 0.732 0.000 0.866 341 T HN 0.259 nan 8.240 nan 0.000 0.434 342 Y N 2.490 122.864 120.300 0.125 0.000 2.151 342 Y HA -0.224 5.035 4.550 1.182 0.000 0.284 342 Y C 2.080 177.895 175.900 -0.143 0.000 1.166 342 Y CA 1.484 59.389 58.100 -0.326 0.000 1.163 342 Y CB -0.528 37.660 38.460 -0.453 0.000 0.974 342 Y HN 0.178 nan 8.280 nan 0.000 0.511 343 D N -0.126 120.265 120.400 -0.014 0.000 2.123 343 D HA -0.169 5.178 4.640 1.179 0.000 0.196 343 D C 2.020 178.292 176.300 -0.046 0.000 0.992 343 D CA 1.525 55.493 54.000 -0.054 0.000 0.833 343 D CB -0.183 40.645 40.800 0.047 0.000 0.954 343 D HN 0.464 nan 8.370 nan 0.000 0.455 344 E N 0.356 120.582 120.200 0.044 0.000 2.150 344 E HA -0.071 4.987 4.350 1.179 0.000 0.193 344 E C 2.418 179.038 176.600 0.034 0.000 0.985 344 E CA 0.195 56.635 56.400 0.067 0.000 0.814 344 E CB -0.056 29.704 29.700 0.100 0.000 0.752 344 E HN 0.183 nan 8.360 nan 0.000 0.466 345 V N 1.467 121.352 119.914 -0.048 0.000 2.307 345 V HA -0.227 4.601 4.120 1.179 0.000 0.245 345 V C 2.273 178.311 176.094 -0.093 0.000 1.045 345 V CA 1.171 63.424 62.300 -0.078 0.000 1.024 345 V CB -0.356 31.373 31.823 -0.157 0.000 0.651 345 V HN 0.162 nan 8.190 nan 0.000 0.449 346 I N 1.349 121.754 120.570 -0.274 0.000 2.361 346 I HA -0.154 4.723 4.170 1.179 0.000 0.251 346 I C 2.477 178.560 176.117 -0.056 0.000 1.133 346 I CA 1.965 63.130 61.300 -0.225 0.000 1.413 346 I CB -1.147 36.625 38.000 -0.380 0.000 1.073 346 I HN 0.509 nan 8.210 nan 0.000 0.424 347 S N -0.635 115.057 115.700 -0.014 0.000 2.593 347 S HA 0.029 5.207 4.470 1.179 0.000 0.217 347 S C 0.813 175.459 174.600 0.075 0.000 0.966 347 S CA -0.462 57.753 58.200 0.024 0.000 0.914 347 S CB -0.827 62.388 63.200 0.024 0.000 0.776 347 S HN 0.179 nan 8.310 nan 0.000 0.523 348 F N 3.152 123.090 119.950 -0.019 0.000 2.572 348 F HA 0.413 5.637 4.527 1.162 0.000 0.370 348 F C -0.407 175.398 175.800 0.009 0.000 1.103 348 F CA -0.507 57.495 58.000 0.004 0.000 1.286 348 F CB 0.649 39.660 39.000 0.018 0.000 1.105 348 F HN -0.052 nan 8.300 nan 0.000 0.583 349 V N 8.159 127.540 119.914 -0.887 0.000 2.444 349 V HA 0.347 5.175 4.120 1.179 0.000 0.294 349 V C -2.048 173.381 176.094 -1.109 0.000 1.022 349 V CA -1.729 60.117 62.300 -0.756 0.000 0.850 349 V CB 1.299 32.915 31.823 -0.345 0.000 0.992 349 V HN 0.675 nan 8.190 nan 0.000 0.426 350 P HA 0.310 nan 4.420 nan 0.000 0.272 350 P C -2.572 174.601 177.300 -0.212 0.000 1.223 350 P CA -1.256 61.603 63.100 -0.402 0.000 0.784 350 P CB -0.095 31.585 31.700 -0.033 0.000 0.923 351 P HA 0.254 nan 4.420 nan 0.000 0.274 351 P C -2.188 175.091 177.300 -0.034 0.000 1.237 351 P CA -1.215 61.855 63.100 -0.050 0.000 0.793 351 P CB -0.951 30.750 31.700 0.002 0.000 0.977 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 352 P CB 0.000 31.684 31.700 -0.026 0.000 0.726