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 2vdn_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 1.259 121.829 120.570 -0.001 0.000 2.325 2 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 2 I C -0.195 175.915 176.117 -0.012 0.000 1.019 2 I CA -0.797 60.491 61.300 -0.019 0.000 1.302 2 I CB 0.849 38.819 38.000 -0.050 0.000 1.401 2 I HN 0.158 nan 8.210 nan 0.000 0.485 3 L N 8.607 129.831 121.223 0.001 0.000 2.319 3 L HA 0.331 4.671 4.340 -0.000 0.000 0.280 3 L C -0.251 176.626 176.870 0.013 0.000 1.099 3 L CA 0.292 55.146 54.840 0.024 0.000 0.828 3 L CB 0.588 42.676 42.059 0.047 0.000 1.150 3 L HN 0.460 nan 8.230 nan 0.000 0.442 4 M N 4.748 124.361 119.600 0.021 0.000 2.066 4 M HA 0.309 4.789 4.480 -0.000 0.000 0.340 4 M C -0.381 175.965 176.300 0.077 0.000 1.053 4 M CA -0.159 55.150 55.300 0.016 0.000 0.983 4 M CB 0.806 33.389 32.600 -0.028 0.000 1.520 4 M HN 0.510 nan 8.290 nan 0.000 0.428 5 T N 3.251 117.875 114.554 0.117 0.000 2.743 5 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 5 T C -0.049 174.736 174.700 0.143 0.000 0.972 5 T CA -0.449 61.733 62.100 0.136 0.000 0.967 5 T CB 1.378 70.340 68.868 0.157 0.000 0.926 5 T HN 0.540 nan 8.240 nan 0.000 0.459 6 Q N 2.117 121.994 119.800 0.129 0.000 2.256 6 Q HA 0.620 4.960 4.340 -0.000 0.000 0.257 6 Q C -1.041 175.032 176.000 0.122 0.000 0.936 6 Q CA -0.487 55.404 55.803 0.147 0.000 0.903 6 Q CB 0.936 29.765 28.738 0.151 0.000 1.263 6 Q HN 0.630 nan 8.270 nan 0.000 0.440 7 S N 4.099 119.877 115.700 0.129 0.000 2.540 7 S HA 0.593 5.063 4.470 -0.000 0.000 0.275 7 S C -2.645 172.000 174.600 0.075 0.000 1.123 7 S CA -1.011 57.240 58.200 0.085 0.000 0.907 7 S CB 1.929 65.168 63.200 0.065 0.000 1.081 7 S HN 0.580 nan 8.310 nan 0.000 0.476 8 P HA 0.262 nan 4.420 nan 0.000 0.277 8 P C 0.582 177.909 177.300 0.045 0.000 1.271 8 P CA -0.493 62.630 63.100 0.039 0.000 0.795 8 P CB 0.505 32.221 31.700 0.026 0.000 1.101 9 S N -1.164 114.556 115.700 0.035 0.000 2.414 9 S HA 0.030 4.500 4.470 -0.000 0.000 0.227 9 S C 0.907 175.526 174.600 0.032 0.000 1.022 9 S CA 0.719 58.937 58.200 0.031 0.000 0.958 9 S CB -0.731 62.482 63.200 0.022 0.000 0.797 9 S HN 0.762 nan 8.310 nan 0.000 0.493 10 S N 0.759 116.479 115.700 0.033 0.000 2.550 10 S HA 0.725 5.195 4.470 -0.000 0.000 0.270 10 S C -0.918 173.714 174.600 0.053 0.000 1.145 10 S CA -1.147 57.083 58.200 0.051 0.000 0.852 10 S CB 1.612 64.838 63.200 0.043 0.000 1.119 10 S HN 0.608 nan 8.310 nan 0.000 0.465 11 M N 0.596 120.245 119.600 0.081 0.000 2.433 11 M HA 0.683 5.163 4.480 -0.000 0.000 0.290 11 M C -1.411 174.973 176.300 0.139 0.000 1.173 11 M CA -0.662 54.688 55.300 0.083 0.000 0.905 11 M CB 2.285 34.919 32.600 0.055 0.000 1.692 11 M HN 0.399 nan 8.290 nan 0.000 0.462 12 S N 2.703 118.489 115.700 0.143 0.000 2.423 12 S HA 0.673 5.143 4.470 -0.000 0.000 0.317 12 S C -0.117 174.594 174.600 0.185 0.000 1.065 12 S CA -0.715 57.607 58.200 0.203 0.000 1.111 12 S CB 0.709 64.049 63.200 0.234 0.000 0.968 12 S HN 0.633 nan 8.310 nan 0.000 0.474 13 V N 0.863 120.925 119.914 0.247 0.000 3.158 13 V HA 0.876 4.996 4.120 -0.000 0.000 0.311 13 V C -0.235 176.041 176.094 0.303 0.000 1.181 13 V CA -0.855 61.572 62.300 0.212 0.000 1.054 13 V CB 1.849 33.754 31.823 0.137 0.000 1.085 13 V HN 0.594 nan 8.190 nan 0.000 0.446 14 S N 0.407 116.240 115.700 0.221 0.000 2.677 14 S HA 0.764 5.234 4.470 -0.000 0.000 0.304 14 S C -0.521 174.218 174.600 0.231 0.000 1.108 14 S CA -0.804 57.529 58.200 0.222 0.000 0.944 14 S CB 1.548 64.806 63.200 0.096 0.000 1.127 14 S HN 0.764 nan 8.310 nan 0.000 0.511 15 L N 1.730 123.080 121.223 0.212 0.000 2.453 15 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 15 L C 1.522 178.423 176.870 0.051 0.000 1.182 15 L CA 0.850 55.776 54.840 0.143 0.000 0.858 15 L CB -0.154 41.981 42.059 0.127 0.000 1.120 15 L HN 1.107 nan 8.230 nan 0.000 0.474 16 G N 1.190 109.993 108.800 0.004 0.000 2.225 16 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 16 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 16 G C 0.123 174.997 174.900 -0.043 0.000 0.988 16 G CA -0.065 45.021 45.100 -0.023 0.000 0.625 16 G HN 0.617 nan 8.290 nan 0.000 0.527 17 D N 0.778 121.153 120.400 -0.042 0.000 2.360 17 D HA 0.518 5.158 4.640 -0.000 0.000 0.242 17 D C 0.449 176.687 176.300 -0.104 0.000 1.184 17 D CA 0.738 54.705 54.000 -0.056 0.000 0.930 17 D CB 0.733 41.511 40.800 -0.036 0.000 1.161 17 D HN 0.074 nan 8.370 nan 0.000 0.447 18 T N 0.584 115.077 114.554 -0.101 0.000 2.791 18 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 18 T C -0.007 174.613 174.700 -0.132 0.000 0.999 18 T CA -0.745 61.275 62.100 -0.135 0.000 0.952 18 T CB 0.728 69.526 68.868 -0.116 0.000 0.938 18 T HN 0.230 nan 8.240 nan 0.000 0.444 19 V N 1.077 120.885 119.914 -0.176 0.000 2.994 19 V HA 0.956 5.076 4.120 -0.000 0.000 0.318 19 V C -0.193 175.785 176.094 -0.193 0.000 1.085 19 V CA -0.701 61.500 62.300 -0.165 0.000 0.998 19 V CB 2.144 33.859 31.823 -0.179 0.000 1.063 19 V HN 0.711 nan 8.190 nan 0.000 0.447 20 S N 1.645 117.247 115.700 -0.162 0.000 2.541 20 S HA 0.742 5.212 4.470 -0.000 0.000 0.280 20 S C -0.791 173.719 174.600 -0.149 0.000 1.112 20 S CA -0.477 57.617 58.200 -0.178 0.000 0.925 20 S CB 1.424 64.546 63.200 -0.129 0.000 1.067 20 S HN 0.715 nan 8.310 nan 0.000 0.479 21 I N 3.118 123.572 120.570 -0.194 0.000 2.382 21 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 21 I C 0.512 176.654 176.117 0.041 0.000 1.002 21 I CA -0.455 60.796 61.300 -0.082 0.000 1.135 21 I CB 1.807 39.746 38.000 -0.102 0.000 1.288 21 I HN 0.622 nan 8.210 nan 0.000 0.448 22 T N 2.197 116.829 114.554 0.130 0.000 2.922 22 T HA 0.475 4.825 4.350 -0.000 0.000 0.285 22 T C -0.488 174.413 174.700 0.334 0.000 1.005 22 T CA -0.646 61.586 62.100 0.219 0.000 1.061 22 T CB 1.761 70.706 68.868 0.127 0.000 1.007 22 T HN 0.656 nan 8.240 nan 0.000 0.502 23 c N 3.329 122.154 118.600 0.376 0.000 2.516 23 c HA 0.633 5.203 4.570 -0.000 0.000 0.338 23 c C -0.950 173.290 174.090 0.249 0.000 1.132 23 c CA -0.618 55.878 56.329 0.279 0.000 1.310 23 c CB -0.466 42.139 42.510 0.158 0.000 1.898 23 c HN 1.210 nan 8.230 nan 0.000 0.452 24 H N 3.929 123.060 119.070 0.102 0.000 2.481 24 H HA 0.710 5.266 4.556 -0.000 0.000 0.333 24 H C -0.012 175.349 175.328 0.056 0.000 1.066 24 H CA 0.435 56.528 56.048 0.075 0.000 1.209 24 H CB 1.573 31.364 29.762 0.047 0.000 1.445 24 H HN 0.969 nan 8.280 nan 0.000 0.488 25 A N 2.844 125.395 122.820 -0.448 0.000 2.293 25 A HA 0.312 4.632 4.320 -0.000 0.000 0.302 25 A C 1.242 178.525 177.584 -0.502 0.000 1.119 25 A CA -0.067 51.767 52.037 -0.339 0.000 0.823 25 A CB 0.316 19.207 19.000 -0.180 0.000 1.097 25 A HN 0.971 nan 8.150 nan 0.000 0.491 26 S N 0.224 115.812 115.700 -0.186 0.000 2.507 26 S HA 0.014 4.484 4.470 -0.000 0.000 0.235 26 S C 0.584 175.143 174.600 -0.069 0.000 0.988 26 S CA 1.012 59.170 58.200 -0.069 0.000 0.944 26 S CB -0.498 62.701 63.200 -0.002 0.000 0.762 26 S HN 0.970 nan 8.310 nan 0.000 0.526 27 Q N -1.025 118.713 119.800 -0.103 0.000 2.630 27 Q HA 0.591 4.931 4.340 -0.000 0.000 0.295 27 Q C -0.319 175.640 176.000 -0.067 0.000 0.944 27 Q CA -1.038 54.726 55.803 -0.065 0.000 0.766 27 Q CB 0.581 29.299 28.738 -0.033 0.000 1.471 27 Q HN 0.120 nan 8.270 nan 0.000 0.416 28 G N 0.945 109.724 108.800 -0.036 0.000 2.380 28 G HA2 0.383 4.343 3.960 -0.000 0.000 0.242 28 G HA3 0.383 4.343 3.960 -0.000 0.000 0.242 28 G C 0.418 175.312 174.900 -0.010 0.000 1.298 28 G CA -0.221 44.873 45.100 -0.011 0.000 0.878 28 G HN 0.726 nan 8.290 nan 0.000 0.542 29 I N -1.205 119.375 120.570 0.017 0.000 3.813 29 I HA 0.301 4.471 4.170 -0.000 0.000 0.323 29 I C 0.617 176.701 176.117 -0.054 0.000 1.536 29 I CA -0.541 60.727 61.300 -0.054 0.000 1.083 29 I CB 0.218 38.126 38.000 -0.155 0.000 1.265 29 I HN 0.300 nan 8.210 nan 0.000 0.507 30 S N 1.420 117.140 115.700 0.034 0.000 3.317 30 S HA -0.255 4.215 4.470 -0.000 0.000 0.358 30 S C 1.069 175.642 174.600 -0.045 0.000 0.945 30 S CA 1.021 59.243 58.200 0.036 0.000 1.279 30 S CB -1.570 61.660 63.200 0.050 0.000 0.905 30 S HN 0.859 nan 8.310 nan 0.000 0.507 31 S N -0.652 114.985 115.700 -0.105 0.000 3.143 31 S HA -0.211 4.259 4.470 -0.000 0.000 0.291 31 S C 0.423 174.704 174.600 -0.533 0.000 1.294 31 S CA 1.024 58.968 58.200 -0.425 0.000 1.115 31 S CB -0.851 61.997 63.200 -0.587 0.000 1.318 31 S HN 0.848 nan 8.310 nan 0.000 0.685 32 N N 1.225 119.686 118.700 -0.399 0.000 3.103 32 N HA 0.354 5.094 4.740 -0.000 0.000 0.305 32 N C -0.372 174.497 175.510 -1.068 0.000 1.232 32 N CA 0.401 53.117 53.050 -0.557 0.000 1.190 32 N CB -0.031 38.218 38.487 -0.396 0.000 1.461 32 N HN 0.646 nan 8.380 nan 0.000 0.538 33 I N -0.836 119.190 120.570 -0.907 0.000 2.686 33 I HA 0.551 4.721 4.170 -0.000 0.000 0.295 33 I C -0.412 175.438 176.117 -0.444 0.000 1.114 33 I CA -0.823 59.988 61.300 -0.815 0.000 1.038 33 I CB 2.000 39.464 38.000 -0.894 0.000 1.238 33 I HN 0.141 nan 8.210 nan 0.000 0.420 34 G N 4.767 113.380 108.800 -0.313 0.000 2.473 34 G HA2 0.581 4.541 3.960 -0.000 0.000 0.321 34 G HA3 0.581 4.541 3.960 -0.000 0.000 0.321 34 G C -2.424 172.334 174.900 -0.237 0.000 1.200 34 G CA -0.489 44.598 45.100 -0.021 0.000 0.963 34 G HN 0.605 nan 8.290 nan 0.000 0.483 35 W N 0.553 121.943 121.300 0.149 0.000 2.600 35 W HA 0.645 5.305 4.660 -0.000 0.000 0.325 35 W C -0.422 176.235 176.519 0.230 0.000 1.034 35 W CA -0.630 56.830 57.345 0.191 0.000 1.226 35 W CB 2.059 31.620 29.460 0.169 0.000 1.379 35 W HN 0.193 nan 8.180 nan 0.000 0.466 36 L N 2.358 123.902 121.223 0.536 0.000 2.333 36 L HA 0.587 4.927 4.340 -0.000 0.000 0.269 36 L C -0.196 176.955 176.870 0.469 0.000 1.010 36 L CA -1.161 53.960 54.840 0.469 0.000 0.818 36 L CB 1.991 44.346 42.059 0.493 0.000 1.306 36 L HN 0.355 nan 8.230 nan 0.000 0.430 37 Q N 2.074 122.038 119.800 0.274 0.000 2.356 37 Q HA 0.394 4.734 4.340 -0.000 0.000 0.270 37 Q C -1.534 174.401 176.000 -0.108 0.000 1.058 37 Q CA -0.644 55.130 55.803 -0.048 0.000 0.802 37 Q CB 2.406 31.037 28.738 -0.177 0.000 1.303 37 Q HN 0.598 nan 8.270 nan 0.000 0.444 38 Q N 3.690 123.325 119.800 -0.276 0.000 2.337 38 Q HA 0.331 4.671 4.340 -0.000 0.000 0.264 38 Q C -1.355 174.478 176.000 -0.278 0.000 1.007 38 Q CA -0.465 55.075 55.803 -0.437 0.000 0.727 38 Q CB 1.271 29.523 28.738 -0.810 0.000 1.256 38 Q HN 0.490 nan 8.270 nan 0.000 0.467 39 K N 3.485 123.761 120.400 -0.207 0.000 2.202 39 K HA 0.310 4.630 4.320 -0.000 0.000 0.264 39 K C -2.396 174.151 176.600 -0.088 0.000 1.010 39 K CA -1.724 54.496 56.287 -0.112 0.000 0.940 39 K CB 0.345 32.808 32.500 -0.062 0.000 0.983 39 K HN 0.413 nan 8.250 nan 0.000 0.475 40 P HA -0.081 nan 4.420 nan 0.000 0.260 40 P C 0.411 177.692 177.300 -0.030 0.000 1.185 40 P CA 0.986 64.074 63.100 -0.020 0.000 0.763 40 P CB 0.219 31.924 31.700 0.009 0.000 0.776 41 G N 1.401 110.179 108.800 -0.037 0.000 2.155 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 41 G C 0.293 175.165 174.900 -0.047 0.000 0.983 41 G CA 0.408 45.489 45.100 -0.032 0.000 0.676 41 G HN 0.515 nan 8.290 nan 0.000 0.528 42 K N -0.346 120.006 120.400 -0.080 0.000 2.316 42 K HA 0.835 5.155 4.320 -0.000 0.000 0.234 42 K C 0.769 177.281 176.600 -0.146 0.000 1.054 42 K CA 0.012 56.247 56.287 -0.087 0.000 0.879 42 K CB 1.306 33.760 32.500 -0.077 0.000 1.252 42 K HN 0.164 nan 8.250 nan 0.000 0.471 43 S N -0.694 114.938 115.700 -0.113 0.000 2.623 43 S HA 0.524 4.994 4.470 -0.000 0.000 0.278 43 S C -0.576 173.898 174.600 -0.210 0.000 1.148 43 S CA -0.542 57.592 58.200 -0.110 0.000 1.028 43 S CB 0.069 63.283 63.200 0.023 0.000 1.145 43 S HN 0.247 nan 8.310 nan 0.000 0.523 44 F N 1.235 121.172 119.950 -0.023 0.000 2.377 44 F HA 0.566 5.093 4.527 -0.000 0.000 0.328 44 F C 0.611 176.410 175.800 -0.001 0.000 1.094 44 F CA -0.352 57.640 58.000 -0.012 0.000 1.093 44 F CB 1.098 40.087 39.000 -0.018 0.000 1.214 44 F HN 0.224 nan 8.300 nan 0.000 0.518 45 M N 1.720 121.435 119.600 0.192 0.000 2.326 45 M HA 0.308 4.788 4.480 -0.000 0.000 0.292 45 M C -0.145 176.238 176.300 0.139 0.000 1.081 45 M CA -0.606 54.762 55.300 0.113 0.000 0.919 45 M CB 1.674 34.293 32.600 0.032 0.000 1.634 45 M HN 0.679 nan 8.290 nan 0.000 0.451 46 G N 2.577 111.450 108.800 0.121 0.000 2.406 46 G HA2 0.492 4.452 3.960 -0.000 0.000 0.251 46 G HA3 0.492 4.452 3.960 -0.000 0.000 0.251 46 G C 0.433 175.400 174.900 0.112 0.000 1.271 46 G CA -0.295 44.891 45.100 0.143 0.000 0.859 46 G HN 0.779 nan 8.290 nan 0.000 0.540 47 L N 1.881 123.196 121.223 0.153 0.000 2.541 47 L HA 0.386 4.726 4.340 -0.000 0.000 0.187 47 L C 0.314 177.279 176.870 0.159 0.000 1.098 47 L CA 0.204 55.083 54.840 0.066 0.000 0.846 47 L CB 0.035 42.109 42.059 0.026 0.000 1.151 47 L HN 0.295 nan 8.230 nan 0.000 0.492 48 I N -0.095 120.641 120.570 0.277 0.000 2.545 48 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 48 I C -1.072 175.251 176.117 0.342 0.000 1.040 48 I CA -0.666 60.797 61.300 0.271 0.000 1.068 48 I CB 1.726 39.924 38.000 0.330 0.000 1.251 48 I HN 0.041 nan 8.210 nan 0.000 0.424 49 Y N 3.755 124.176 120.300 0.202 0.000 2.524 49 Y HA 0.525 5.075 4.550 -0.000 0.000 0.344 49 Y C -0.009 176.062 175.900 0.285 0.000 1.012 49 Y CA -1.748 56.493 58.100 0.235 0.000 1.068 49 Y CB 0.572 39.140 38.460 0.180 0.000 1.249 49 Y HN 0.525 nan 8.280 nan 0.000 0.468 50 Y N 2.737 123.185 120.300 0.245 0.000 3.108 50 Y HA -0.152 4.398 4.550 -0.000 0.000 0.208 50 Y C 1.187 177.052 175.900 -0.058 0.000 1.245 50 Y CA 1.917 60.053 58.100 0.060 0.000 1.171 50 Y CB -1.027 37.508 38.460 0.125 0.000 1.331 50 Y HN 1.612 nan 8.280 nan 0.000 0.534 51 G N -0.774 107.938 108.800 -0.147 0.000 2.900 51 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.223 51 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.223 51 G C 1.034 175.934 174.900 -0.000 0.000 1.293 51 G CA 1.217 46.227 45.100 -0.149 0.000 0.792 51 G HN 1.610 nan 8.290 nan 0.000 0.527 52 T N -2.302 112.206 114.554 -0.077 0.000 3.009 52 T HA 0.297 4.647 4.350 -0.000 0.000 0.267 52 T C 0.339 174.980 174.700 -0.098 0.000 0.942 52 T CA 0.563 62.633 62.100 -0.050 0.000 0.883 52 T CB 0.178 69.015 68.868 -0.053 0.000 1.192 52 T HN 0.404 nan 8.240 nan 0.000 0.524 53 N N 2.574 121.130 118.700 -0.240 0.000 2.430 53 N HA 0.349 5.089 4.740 -0.000 0.000 0.265 53 N C -0.839 174.481 175.510 -0.316 0.000 1.100 53 N CA -0.334 52.472 53.050 -0.406 0.000 0.961 53 N CB 1.249 39.173 38.487 -0.937 0.000 1.075 53 N HN 0.183 nan 8.380 nan 0.000 0.478 54 L N 2.347 123.524 121.223 -0.076 0.000 2.416 54 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 54 L C 0.577 177.568 176.870 0.202 0.000 1.161 54 L CA -0.010 54.868 54.840 0.064 0.000 0.845 54 L CB 0.491 42.596 42.059 0.076 0.000 1.119 54 L HN 0.222 nan 8.230 nan 0.000 0.464 55 V N 2.772 122.846 119.914 0.266 0.000 2.872 55 V HA -0.040 4.080 4.120 -0.000 0.000 0.307 55 V C 0.188 176.378 176.094 0.160 0.000 1.072 55 V CA -0.582 61.883 62.300 0.276 0.000 1.148 55 V CB 0.374 32.308 31.823 0.184 0.000 0.954 55 V HN 0.655 nan 8.190 nan 0.000 0.490 56 D N 3.163 123.641 120.400 0.130 0.000 2.533 56 D HA 0.309 4.948 4.640 -0.000 0.000 0.236 56 D C 1.153 177.491 176.300 0.063 0.000 1.137 56 D CA 1.607 55.659 54.000 0.086 0.000 0.867 56 D CB 0.718 41.554 40.800 0.060 0.000 1.170 56 D HN 0.976 nan 8.370 nan 0.000 0.474 57 G N 1.105 109.939 108.800 0.058 0.000 2.195 57 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.246 57 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.246 57 G C 0.403 175.330 174.900 0.047 0.000 0.984 57 G CA 0.112 45.240 45.100 0.047 0.000 0.633 57 G HN 0.536 nan 8.290 nan 0.000 0.525 58 V N 2.975 122.917 119.914 0.046 0.000 2.614 58 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 58 V C -1.139 175.013 176.094 0.097 0.000 1.049 58 V CA -0.937 61.377 62.300 0.024 0.000 1.038 58 V CB 1.121 32.932 31.823 -0.020 0.000 0.980 58 V HN 0.212 nan 8.190 nan 0.000 0.481 59 P HA 0.123 nan 4.420 nan 0.000 0.271 59 P C 0.878 178.318 177.300 0.234 0.000 1.218 59 P CA -0.166 63.062 63.100 0.213 0.000 0.780 59 P CB 0.571 32.435 31.700 0.273 0.000 0.901 60 S N 3.192 118.969 115.700 0.128 0.000 2.419 60 S HA -0.262 4.208 4.470 -0.000 0.000 0.235 60 S C 1.586 176.221 174.600 0.059 0.000 1.019 60 S CA 1.093 59.344 58.200 0.085 0.000 0.982 60 S CB -0.849 62.377 63.200 0.044 0.000 0.789 60 S HN 0.600 nan 8.310 nan 0.000 0.490 61 R N 0.151 120.664 120.500 0.023 0.000 2.241 61 R HA 0.082 4.422 4.340 -0.000 0.000 0.224 61 R C -0.258 175.888 176.300 -0.258 0.000 1.101 61 R CA 0.509 56.529 56.100 -0.133 0.000 0.995 61 R CB -0.711 29.458 30.300 -0.218 0.000 0.870 61 R HN 0.422 nan 8.270 nan 0.000 0.463 62 F N 1.768 121.689 119.950 -0.049 0.000 2.384 62 F HA 0.316 4.843 4.527 -0.000 0.000 0.338 62 F C 0.486 176.238 175.800 -0.079 0.000 1.103 62 F CA -0.214 57.742 58.000 -0.075 0.000 1.157 62 F CB 1.621 40.604 39.000 -0.030 0.000 1.167 62 F HN 0.095 nan 8.300 nan 0.000 0.529 63 S N 0.815 116.537 115.700 0.037 0.000 2.535 63 S HA 0.795 5.265 4.470 -0.000 0.000 0.272 63 S C -0.766 173.779 174.600 -0.093 0.000 1.149 63 S CA -0.895 57.295 58.200 -0.018 0.000 0.888 63 S CB 1.319 64.493 63.200 -0.043 0.000 1.110 63 S HN 0.949 nan 8.310 nan 0.000 0.463 64 G N 0.638 109.404 108.800 -0.056 0.000 2.441 64 G HA2 0.787 4.747 3.960 -0.000 0.000 0.334 64 G HA3 0.787 4.747 3.960 -0.000 0.000 0.334 64 G C -0.498 174.408 174.900 0.009 0.000 1.161 64 G CA -0.417 44.654 45.100 -0.048 0.000 0.935 64 G HN 1.779 nan 8.290 nan 0.000 0.488 65 S N -1.234 114.509 115.700 0.072 0.000 2.587 65 S HA 0.925 5.395 4.470 -0.000 0.000 0.269 65 S C -0.223 174.472 174.600 0.159 0.000 1.154 65 S CA 0.077 58.322 58.200 0.075 0.000 0.824 65 S CB 1.606 64.808 63.200 0.004 0.000 1.118 65 S HN 2.605 nan 8.310 nan 0.000 0.462 66 G N 0.168 109.004 108.800 0.061 0.000 2.354 66 G HA2 0.490 4.449 3.960 -0.000 0.000 0.582 66 G HA3 0.490 4.449 3.960 -0.000 0.000 0.582 66 G C -0.629 174.139 174.900 -0.220 0.000 1.316 66 G CA 0.221 45.235 45.100 -0.144 0.000 0.995 66 G HN 2.366 nan 8.290 nan 0.000 0.573 67 S N -1.671 113.673 115.700 -0.594 0.000 2.636 67 S HA 0.957 5.426 4.470 -0.000 0.000 0.268 67 S C 1.211 175.539 174.600 -0.453 0.000 1.159 67 S CA 0.675 58.672 58.200 -0.339 0.000 0.815 67 S CB 1.178 64.306 63.200 -0.120 0.000 1.130 67 S HN 3.007 nan 8.310 nan 0.000 0.471 68 G N 1.577 110.307 108.800 -0.116 0.000 2.646 68 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.324 68 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.324 68 G C 0.861 175.742 174.900 -0.032 0.000 1.195 68 G CA 1.336 46.395 45.100 -0.069 0.000 0.976 68 G HN 2.137 nan 8.290 nan 0.000 0.546 69 A N -0.200 122.543 122.820 -0.128 0.000 2.508 69 A HA 0.532 4.852 4.320 -0.000 0.000 0.257 69 A C 0.255 177.753 177.584 -0.144 0.000 1.226 69 A CA 0.950 52.929 52.037 -0.096 0.000 0.947 69 A CB 0.447 19.337 19.000 -0.184 0.000 1.079 69 A HN 0.502 nan 8.150 nan 0.000 0.531 70 D N -0.421 119.751 120.400 -0.380 0.000 2.620 70 D HA 0.519 5.159 4.640 -0.000 0.000 0.252 70 D C -1.663 174.306 176.300 -0.552 0.000 1.207 70 D CA 0.126 53.984 54.000 -0.237 0.000 0.884 70 D CB 1.353 42.101 40.800 -0.086 0.000 1.262 70 D HN 0.247 nan 8.370 nan 0.000 0.552 71 Y N -0.048 120.316 120.300 0.107 0.000 2.576 71 Y HA 0.480 5.030 4.550 -0.000 0.000 0.346 71 Y C 0.088 176.163 175.900 0.291 0.000 1.018 71 Y CA -0.709 57.498 58.100 0.179 0.000 1.050 71 Y CB 2.338 40.913 38.460 0.192 0.000 1.280 71 Y HN 0.099 nan 8.280 nan 0.000 0.474 72 S N 1.805 117.741 115.700 0.392 0.000 2.548 72 S HA 0.536 5.006 4.470 -0.000 0.000 0.276 72 S C -1.933 172.510 174.600 -0.261 0.000 1.129 72 S CA -0.618 57.646 58.200 0.107 0.000 0.931 72 S CB 1.984 65.185 63.200 0.003 0.000 1.068 72 S HN 0.507 nan 8.310 nan 0.000 0.480 73 L N 2.643 123.386 121.223 -0.800 0.000 2.295 73 L HA 0.739 5.079 4.340 -0.000 0.000 0.285 73 L C -0.671 175.886 176.870 -0.521 0.000 1.035 73 L CA 0.430 54.672 54.840 -0.998 0.000 0.806 73 L CB 1.374 42.450 42.059 -1.638 0.000 1.214 73 L HN 0.695 nan 8.230 nan 0.000 0.426 74 T N 6.514 120.849 114.554 -0.365 0.000 2.847 74 T HA 0.560 4.910 4.350 -0.000 0.000 0.291 74 T C -0.249 174.261 174.700 -0.316 0.000 0.998 74 T CA -0.152 61.775 62.100 -0.288 0.000 0.967 74 T CB 0.627 69.374 68.868 -0.202 0.000 0.954 74 T HN 0.416 nan 8.240 nan 0.000 0.441 75 I N 2.662 122.991 120.570 -0.402 0.000 2.321 75 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 75 I C 0.302 176.191 176.117 -0.378 0.000 0.998 75 I CA -0.530 60.439 61.300 -0.552 0.000 1.227 75 I CB 1.292 38.880 38.000 -0.686 0.000 1.368 75 I HN 0.474 nan 8.210 nan 0.000 0.466 76 S N 4.085 119.587 115.700 -0.331 0.000 2.437 76 S HA 0.320 4.790 4.470 -0.000 0.000 0.305 76 S C 0.035 174.513 174.600 -0.204 0.000 1.109 76 S CA -0.466 57.602 58.200 -0.219 0.000 1.099 76 S CB 1.315 64.420 63.200 -0.159 0.000 1.004 76 S HN 0.736 nan 8.310 nan 0.000 0.475 77 S N 2.740 118.342 115.700 -0.162 0.000 3.551 77 S HA -0.146 4.324 4.470 -0.000 0.000 0.547 77 S C -0.114 174.391 174.600 -0.160 0.000 0.699 77 S CA -0.317 57.806 58.200 -0.128 0.000 1.399 77 S CB -1.242 61.901 63.200 -0.094 0.000 0.922 77 S HN 0.663 nan 8.310 nan 0.000 0.818 78 L N 4.454 125.577 121.223 -0.167 0.000 2.455 78 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 78 L C 1.035 177.836 176.870 -0.114 0.000 1.174 78 L CA 0.119 54.830 54.840 -0.215 0.000 0.869 78 L CB 0.392 42.276 42.059 -0.291 0.000 1.130 78 L HN 0.619 nan 8.230 nan 0.000 0.474 79 D N 1.422 121.760 120.400 -0.104 0.000 2.294 79 D HA 0.094 4.734 4.640 -0.000 0.000 0.250 79 D C 0.726 177.071 176.300 0.074 0.000 1.058 79 D CA -0.364 53.638 54.000 0.002 0.000 0.950 79 D CB 1.836 42.650 40.800 0.023 0.000 1.158 79 D HN 0.473 nan 8.370 nan 0.000 0.453 80 S N 1.429 117.230 115.700 0.168 0.000 2.419 80 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 80 S C 1.441 176.217 174.600 0.293 0.000 1.019 80 S CA 0.937 59.317 58.200 0.299 0.000 0.982 80 S CB -0.027 63.277 63.200 0.173 0.000 0.789 80 S HN 0.529 nan 8.310 nan 0.000 0.490 81 E N 1.210 121.513 120.200 0.171 0.000 2.347 81 E HA -0.077 4.272 4.350 -0.000 0.000 0.196 81 E C 0.777 177.475 176.600 0.163 0.000 1.008 81 E CA 0.685 57.176 56.400 0.151 0.000 0.852 81 E CB -0.010 29.762 29.700 0.120 0.000 0.783 81 E HN 0.304 nan 8.360 nan 0.000 0.505 82 D N -0.651 119.813 120.400 0.106 0.000 2.355 82 D HA -0.048 4.592 4.640 -0.000 0.000 0.218 82 D C -0.433 175.887 176.300 0.033 0.000 1.004 82 D CA 0.242 54.301 54.000 0.098 0.000 0.880 82 D CB -0.103 40.647 40.800 -0.085 0.000 0.911 82 D HN 0.175 nan 8.370 nan 0.000 0.528 83 F N 1.291 121.341 119.950 0.167 0.000 2.494 83 F HA 0.402 4.929 4.527 -0.000 0.000 0.351 83 F C 0.917 176.785 175.800 0.114 0.000 1.205 83 F CA -0.282 57.808 58.000 0.149 0.000 1.125 83 F CB 0.354 39.408 39.000 0.091 0.000 1.268 83 F HN -0.168 nan 8.300 nan 0.000 0.593 84 A N 2.187 125.156 122.820 0.248 0.000 2.506 84 A HA 0.547 4.867 4.320 -0.000 0.000 0.305 84 A C -1.521 176.059 177.584 -0.006 0.000 1.166 84 A CA -1.046 51.010 52.037 0.031 0.000 0.638 84 A CB 0.965 19.855 19.000 -0.182 0.000 1.336 84 A HN 0.311 nan 8.150 nan 0.000 0.493 85 D N -0.003 120.316 120.400 -0.136 0.000 2.210 85 D HA 0.598 5.238 4.640 -0.000 0.000 0.249 85 D C -1.503 174.634 176.300 -0.271 0.000 1.062 85 D CA 0.825 54.773 54.000 -0.087 0.000 0.891 85 D CB 0.997 41.815 40.800 0.030 0.000 1.186 85 D HN 0.347 nan 8.370 nan 0.000 0.432 86 Y N 0.639 120.920 120.300 -0.030 0.000 2.425 86 Y HA 0.397 4.947 4.550 -0.000 0.000 0.344 86 Y C -0.656 175.244 175.900 -0.001 0.000 0.969 86 Y CA -0.875 57.308 58.100 0.140 0.000 1.052 86 Y CB 1.531 40.102 38.460 0.185 0.000 1.215 86 Y HN 0.244 nan 8.280 nan 0.000 0.451 87 Y N 1.070 121.674 120.300 0.505 0.000 2.512 87 Y HA 0.578 5.128 4.550 -0.000 0.000 0.348 87 Y C -0.121 175.941 175.900 0.270 0.000 0.990 87 Y CA -1.370 56.961 58.100 0.385 0.000 1.033 87 Y CB 1.587 40.258 38.460 0.351 0.000 1.259 87 Y HN 0.754 nan 8.280 nan 0.000 0.461 88 c N 1.072 119.737 118.600 0.108 0.000 2.364 88 c HA 0.911 5.481 4.570 -0.000 0.000 0.356 88 c C -0.271 173.711 174.090 -0.181 0.000 1.201 88 c CA -1.070 54.991 56.329 -0.446 0.000 2.227 88 c CB 0.893 42.810 42.510 -0.988 0.000 2.387 88 c HN 0.724 nan 8.230 nan 0.000 0.546 89 V N 3.487 123.188 119.914 -0.355 0.000 2.733 89 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 89 V C -0.846 174.948 176.094 -0.500 0.000 1.084 89 V CA -0.055 61.956 62.300 -0.481 0.000 0.905 89 V CB 2.132 33.580 31.823 -0.625 0.000 1.010 89 V HN 1.192 nan 8.190 nan 0.000 0.424 90 Q N 5.335 124.827 119.800 -0.513 0.000 2.214 90 Q HA 0.580 4.920 4.340 -0.000 0.000 0.251 90 Q C -0.865 174.783 176.000 -0.588 0.000 0.936 90 Q CA -0.158 55.311 55.803 -0.557 0.000 0.894 90 Q CB 1.274 29.769 28.738 -0.405 0.000 1.252 90 Q HN 0.897 nan 8.270 nan 0.000 0.448 91 Y N -0.842 119.090 120.300 -0.613 0.000 2.712 91 Y HA 0.713 5.263 4.550 -0.000 0.000 0.250 91 Y C 0.901 176.616 175.900 -0.308 0.000 1.101 91 Y CA -0.512 57.083 58.100 -0.840 0.000 1.118 91 Y CB -0.303 37.365 38.460 -1.320 0.000 1.203 91 Y HN 0.695 nan 8.280 nan 0.000 0.587 92 A N 0.415 123.101 122.820 -0.224 0.000 1.930 92 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 92 A C 0.925 178.516 177.584 0.011 0.000 1.175 92 A CA 1.211 53.192 52.037 -0.094 0.000 0.627 92 A CB -0.067 18.860 19.000 -0.122 0.000 0.815 92 A HN 0.587 nan 8.150 nan 0.000 0.443 93 Q N -1.116 118.704 119.800 0.033 0.000 2.389 93 Q HA 0.562 4.902 4.340 -0.000 0.000 0.277 93 Q C -1.879 174.230 176.000 0.182 0.000 1.082 93 Q CA -1.028 54.827 55.803 0.087 0.000 0.810 93 Q CB 2.028 30.788 28.738 0.037 0.000 1.374 93 Q HN 0.216 nan 8.270 nan 0.000 0.422 94 L N 3.302 124.614 121.223 0.148 0.000 2.349 94 L HA 0.363 4.703 4.340 -0.000 0.000 0.275 94 L C -1.884 175.017 176.870 0.052 0.000 1.115 94 L CA -1.264 53.631 54.840 0.091 0.000 0.820 94 L CB -0.230 41.825 42.059 -0.006 0.000 1.135 94 L HN 0.445 nan 8.230 nan 0.000 0.445 95 P HA 0.135 nan 4.420 nan 0.000 0.279 95 P C -0.949 176.440 177.300 0.148 0.000 1.239 95 P CA -0.489 62.637 63.100 0.043 0.000 0.789 95 P CB 0.365 32.081 31.700 0.028 0.000 0.933 96 Y N 1.307 121.574 120.300 -0.056 0.000 2.702 96 Y HA 0.199 4.749 4.550 -0.000 0.000 0.336 96 Y C 1.519 177.315 175.900 -0.173 0.000 1.235 96 Y CA -0.031 57.989 58.100 -0.133 0.000 1.492 96 Y CB -0.252 38.108 38.460 -0.167 0.000 1.308 96 Y HN 0.376 nan 8.280 nan 0.000 0.589 97 T N 0.604 115.073 114.554 -0.142 0.000 2.909 97 T HA 0.751 5.101 4.350 -0.000 0.000 0.299 97 T C -1.001 173.518 174.700 -0.302 0.000 1.073 97 T CA -0.895 61.138 62.100 -0.112 0.000 0.999 97 T CB 1.356 70.215 68.868 -0.017 0.000 1.098 97 T HN 0.168 nan 8.240 nan 0.000 0.477 98 F N 0.511 120.466 119.950 0.007 0.000 2.507 98 F HA 0.711 5.238 4.527 -0.000 0.000 0.327 98 F C 1.302 177.133 175.800 0.052 0.000 1.068 98 F CA -0.547 57.461 58.000 0.012 0.000 0.965 98 F CB 1.514 40.518 39.000 0.007 0.000 1.192 98 F HN 1.005 nan 8.300 nan 0.000 0.476 99 G N 0.104 109.065 108.800 0.268 0.000 2.651 99 G HA2 0.366 4.326 3.960 -0.000 0.000 0.260 99 G HA3 0.366 4.326 3.960 -0.000 0.000 0.260 99 G C 0.966 176.058 174.900 0.320 0.000 1.216 99 G CA -0.187 45.048 45.100 0.225 0.000 0.913 99 G HN 0.909 nan 8.290 nan 0.000 0.535 100 G N -1.298 107.637 108.800 0.225 0.000 2.448 100 G HA2 0.456 4.416 3.960 -0.000 0.000 0.218 100 G HA3 0.456 4.416 3.960 -0.000 0.000 0.218 100 G C 0.949 175.974 174.900 0.207 0.000 1.135 100 G CA 1.023 46.254 45.100 0.218 0.000 0.784 100 G HN 2.000 nan 8.290 nan 0.000 0.543 101 G N -2.374 106.449 108.800 0.037 0.000 2.515 101 G HA2 0.318 4.278 3.960 -0.000 0.000 0.686 101 G HA3 0.318 4.278 3.960 -0.000 0.000 0.686 101 G C -0.796 174.012 174.900 -0.154 0.000 1.274 101 G CA -0.364 44.487 45.100 -0.415 0.000 0.874 101 G HN 0.654 nan 8.290 nan 0.000 0.631 102 T N 0.815 115.281 114.554 -0.148 0.000 2.928 102 T HA 0.577 4.927 4.350 -0.000 0.000 0.296 102 T C -0.244 174.500 174.700 0.074 0.000 1.000 102 T CA -0.666 61.447 62.100 0.022 0.000 0.989 102 T CB 1.920 70.845 68.868 0.096 0.000 1.005 102 T HN 0.683 nan 8.240 nan 0.000 0.442 103 K N 3.428 123.879 120.400 0.085 0.000 2.293 103 K HA 0.472 4.792 4.320 -0.000 0.000 0.267 103 K C -0.931 175.779 176.600 0.185 0.000 1.010 103 K CA -0.814 55.554 56.287 0.135 0.000 0.875 103 K CB 0.469 33.032 32.500 0.105 0.000 1.106 103 K HN 0.279 nan 8.250 nan 0.000 0.450 104 L N 3.869 125.248 121.223 0.260 0.000 2.313 104 L HA 0.247 4.587 4.340 -0.000 0.000 0.282 104 L C 0.295 177.436 176.870 0.451 0.000 1.092 104 L CA 0.587 55.601 54.840 0.290 0.000 0.831 104 L CB 0.915 43.093 42.059 0.199 0.000 1.159 104 L HN 0.653 nan 8.230 nan 0.000 0.442 105 E N 3.567 124.026 120.200 0.431 0.000 2.256 105 E HA 0.412 4.762 4.350 -0.000 0.000 0.267 105 E C -0.932 175.818 176.600 0.251 0.000 0.892 105 E CA -0.853 55.750 56.400 0.339 0.000 0.775 105 E CB 1.695 31.564 29.700 0.282 0.000 1.207 105 E HN 0.403 nan 8.360 nan 0.000 0.420 106 I N 3.319 123.825 120.570 -0.107 0.000 2.452 106 I HA 0.054 4.223 4.170 -0.000 0.000 0.287 106 I C 0.429 176.529 176.117 -0.028 0.000 1.079 106 I CA -0.195 60.909 61.300 -0.327 0.000 1.387 106 I CB 0.424 38.097 38.000 -0.544 0.000 1.404 106 I HN 0.224 nan 8.210 nan 0.000 0.522 107 K N 7.999 128.406 120.400 0.011 0.000 2.298 107 K HA 0.425 4.745 4.320 -0.000 0.000 0.280 107 K C -0.378 176.096 176.600 -0.209 0.000 1.032 107 K CA -0.076 56.221 56.287 0.018 0.000 0.958 107 K CB 0.692 33.240 32.500 0.079 0.000 0.978 107 K HN 0.748 nan 8.250 nan 0.000 0.472 108 R N 1.660 121.865 120.500 -0.491 0.000 2.747 108 R HA 0.718 5.058 4.340 -0.000 0.000 0.272 108 R C -1.266 174.760 176.300 -0.456 0.000 1.032 108 R CA -1.030 54.763 56.100 -0.513 0.000 0.896 108 R CB 0.393 30.340 30.300 -0.588 0.000 1.253 108 R HN 0.485 nan 8.270 nan 0.000 0.461 109 A N 0.817 123.500 122.820 -0.227 0.000 2.386 109 A HA 0.265 4.585 4.320 -0.000 0.000 0.248 109 A C -0.591 177.037 177.584 0.073 0.000 1.082 109 A CA -0.257 51.755 52.037 -0.042 0.000 0.789 109 A CB -0.061 18.931 19.000 -0.014 0.000 1.025 109 A HN 0.650 nan 8.150 nan 0.000 0.490 110 D N 0.344 120.866 120.400 0.204 0.000 2.414 110 D HA 0.461 5.101 4.640 -0.000 0.000 0.242 110 D C 0.038 176.491 176.300 0.255 0.000 1.129 110 D CA 1.245 55.441 54.000 0.327 0.000 0.885 110 D CB 1.088 42.036 40.800 0.248 0.000 1.198 110 D HN 0.735 nan 8.370 nan 0.000 0.437 111 A N 0.946 123.964 122.820 0.330 0.000 2.427 111 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 111 A C -0.377 177.328 177.584 0.202 0.000 1.036 111 A CA -0.713 51.458 52.037 0.224 0.000 0.701 111 A CB 1.440 20.549 19.000 0.183 0.000 1.250 111 A HN 0.550 nan 8.150 nan 0.000 0.412 112 A N 3.595 126.494 122.820 0.132 0.000 2.386 112 A HA 0.725 5.045 4.320 -0.000 0.000 0.248 112 A C -2.170 175.430 177.584 0.027 0.000 1.082 112 A CA -1.130 50.938 52.037 0.050 0.000 0.789 112 A CB -0.342 18.700 19.000 0.070 0.000 1.025 112 A HN 0.612 nan 8.150 nan 0.000 0.490 113 P HA 0.276 nan 4.420 nan 0.000 0.276 113 P C -0.647 176.693 177.300 0.067 0.000 1.244 113 P CA -0.126 63.019 63.100 0.076 0.000 0.801 113 P CB 0.732 32.406 31.700 -0.043 0.000 1.006 114 T N 0.974 115.593 114.554 0.108 0.000 2.832 114 T HA 0.281 4.631 4.350 -0.000 0.000 0.313 114 T C 0.188 174.950 174.700 0.104 0.000 1.035 114 T CA -0.373 61.778 62.100 0.086 0.000 0.950 114 T CB 0.026 68.946 68.868 0.086 0.000 0.984 114 T HN 0.071 nan 8.240 nan 0.000 0.486 115 V N 3.592 123.543 119.914 0.061 0.000 2.583 115 V HA 0.435 4.554 4.120 -0.000 0.000 0.287 115 V C 0.333 176.462 176.094 0.057 0.000 1.051 115 V CA -0.341 61.990 62.300 0.052 0.000 1.010 115 V CB 1.315 33.127 31.823 -0.018 0.000 0.988 115 V HN 0.914 nan 8.190 nan 0.000 0.478 116 S N 5.325 121.086 115.700 0.102 0.000 2.776 116 S HA 0.523 4.993 4.470 -0.000 0.000 0.284 116 S C -0.550 174.017 174.600 -0.056 0.000 1.160 116 S CA -0.335 57.883 58.200 0.029 0.000 1.051 116 S CB 1.300 64.630 63.200 0.216 0.000 1.037 116 S HN 0.656 nan 8.310 nan 0.000 0.485 117 I N 3.377 123.834 120.570 -0.189 0.000 2.440 117 I HA 0.571 4.741 4.170 -0.000 0.000 0.294 117 I C -1.599 174.325 176.117 -0.321 0.000 0.995 117 I CA -0.832 60.436 61.300 -0.053 0.000 1.306 117 I CB 0.592 38.670 38.000 0.131 0.000 1.407 117 I HN 0.516 nan 8.210 nan 0.000 0.501 118 F N 7.443 127.437 119.950 0.073 0.000 2.539 118 F HA 0.478 5.005 4.527 -0.000 0.000 0.328 118 F C -2.237 173.487 175.800 -0.127 0.000 1.148 118 F CA -2.022 55.944 58.000 -0.057 0.000 0.940 118 F CB 1.334 40.290 39.000 -0.073 0.000 1.194 118 F HN 0.297 nan 8.300 nan 0.000 0.438 119 P HA 0.236 nan 4.420 nan 0.000 0.274 119 P C -2.600 174.570 177.300 -0.218 0.000 1.256 119 P CA -1.411 61.429 63.100 -0.434 0.000 0.795 119 P CB -0.028 31.129 31.700 -0.905 0.000 1.038 120 P HA 0.025 nan 4.420 nan 0.000 0.266 120 P C -0.054 177.139 177.300 -0.177 0.000 1.195 120 P CA 0.218 63.149 63.100 -0.282 0.000 0.768 120 P CB 0.018 31.422 31.700 -0.493 0.000 0.838 121 S N 1.032 116.656 115.700 -0.127 0.000 2.593 121 S HA 0.097 4.567 4.470 -0.000 0.000 0.269 121 S C 1.238 175.794 174.600 -0.074 0.000 1.334 121 S CA -0.295 57.856 58.200 -0.082 0.000 1.015 121 S CB 0.340 63.501 63.200 -0.066 0.000 0.912 121 S HN 0.343 nan 8.310 nan 0.000 0.541 122 S N 1.384 117.056 115.700 -0.046 0.000 2.399 122 S HA -0.123 4.346 4.470 -0.000 0.000 0.231 122 S C 1.662 176.243 174.600 -0.032 0.000 1.022 122 S CA 1.576 59.758 58.200 -0.031 0.000 0.983 122 S CB -0.532 62.658 63.200 -0.017 0.000 0.803 122 S HN 0.828 nan 8.310 nan 0.000 0.480 123 E N 1.402 121.580 120.200 -0.036 0.000 2.051 123 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 123 E C 2.202 178.777 176.600 -0.042 0.000 0.991 123 E CA 1.061 57.440 56.400 -0.034 0.000 0.799 123 E CB -0.210 29.470 29.700 -0.034 0.000 0.748 123 E HN 0.517 nan 8.360 nan 0.000 0.449 124 Q N 0.205 119.969 119.800 -0.060 0.000 2.079 124 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 124 Q C 2.158 178.115 176.000 -0.071 0.000 0.974 124 Q CA 1.011 56.769 55.803 -0.074 0.000 0.840 124 Q CB -0.046 28.629 28.738 -0.105 0.000 0.898 124 Q HN 0.297 nan 8.270 nan 0.000 0.430 125 L N 0.345 121.523 121.223 -0.075 0.000 2.083 125 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 125 L C 2.656 179.515 176.870 -0.019 0.000 1.083 125 L CA 1.696 56.506 54.840 -0.050 0.000 0.752 125 L CB -0.703 41.338 42.059 -0.031 0.000 0.899 125 L HN 0.448 nan 8.230 nan 0.000 0.433 126 T N -4.123 110.420 114.554 -0.018 0.000 2.951 126 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 126 T C 1.892 176.585 174.700 -0.012 0.000 1.073 126 T CA 0.976 63.071 62.100 -0.009 0.000 1.134 126 T CB -0.309 68.554 68.868 -0.009 0.000 0.884 126 T HN 0.405 nan 8.240 nan 0.000 0.479 127 S N 0.562 116.250 115.700 -0.021 0.000 2.562 127 S HA 0.410 4.880 4.470 -0.000 0.000 0.221 127 S C 1.890 176.479 174.600 -0.019 0.000 0.975 127 S CA 0.439 58.627 58.200 -0.020 0.000 0.918 127 S CB -0.624 62.560 63.200 -0.027 0.000 0.772 127 S HN 1.277 nan 8.310 nan 0.000 0.531 128 G N -0.315 108.474 108.800 -0.019 0.000 2.159 128 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.227 128 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.227 128 G C 0.272 175.159 174.900 -0.020 0.000 0.986 128 G CA -0.267 44.826 45.100 -0.011 0.000 0.651 128 G HN 1.103 nan 8.290 nan 0.000 0.523 129 G N -0.931 107.842 108.800 -0.044 0.000 2.537 129 G HA2 0.930 4.890 3.960 -0.000 0.000 0.323 129 G HA3 0.930 4.890 3.960 -0.000 0.000 0.323 129 G C -0.435 174.393 174.900 -0.120 0.000 1.207 129 G CA -0.133 44.927 45.100 -0.067 0.000 0.976 129 G HN 1.667 nan 8.290 nan 0.000 0.487 130 A N 0.159 122.881 122.820 -0.163 0.000 2.442 130 A HA 0.718 5.038 4.320 -0.000 0.000 0.284 130 A C -0.487 176.922 177.584 -0.292 0.000 1.058 130 A CA -0.428 51.419 52.037 -0.317 0.000 0.738 130 A CB 1.414 20.133 19.000 -0.468 0.000 1.242 130 A HN 0.745 nan 8.150 nan 0.000 0.421 131 S N 0.859 116.385 115.700 -0.289 0.000 2.473 131 S HA 0.618 5.088 4.470 -0.000 0.000 0.307 131 S C -0.371 174.080 174.600 -0.249 0.000 1.094 131 S CA -0.478 57.574 58.200 -0.247 0.000 1.070 131 S CB 1.556 64.647 63.200 -0.181 0.000 1.019 131 S HN 0.710 nan 8.310 nan 0.000 0.480 132 V N 3.950 123.710 119.914 -0.256 0.000 2.370 132 V HA 0.474 4.594 4.120 -0.000 0.000 0.283 132 V C -0.193 175.889 176.094 -0.020 0.000 1.023 132 V CA -0.650 61.588 62.300 -0.102 0.000 0.857 132 V CB 1.286 33.072 31.823 -0.061 0.000 0.985 132 V HN 0.646 nan 8.190 nan 0.000 0.443 133 V N 3.679 123.669 119.914 0.127 0.000 2.547 133 V HA 0.511 4.631 4.120 -0.000 0.000 0.299 133 V C -0.201 176.006 176.094 0.187 0.000 1.040 133 V CA -0.420 61.912 62.300 0.053 0.000 0.913 133 V CB 1.869 33.554 31.823 -0.230 0.000 0.992 133 V HN 0.989 nan 8.190 nan 0.000 0.449 134 c N 5.474 124.107 118.600 0.055 0.000 2.516 134 c HA 0.663 5.233 4.570 -0.000 0.000 0.338 134 c C -0.929 173.095 174.090 -0.110 0.000 1.132 134 c CA -0.756 55.575 56.329 0.003 0.000 1.310 134 c CB 0.108 42.577 42.510 -0.067 0.000 1.898 134 c HN 0.681 nan 8.230 nan 0.000 0.452 135 F N 5.836 125.915 119.950 0.214 0.000 2.410 135 F HA 0.651 5.178 4.527 -0.000 0.000 0.349 135 F C -0.012 175.860 175.800 0.120 0.000 1.117 135 F CA -0.849 57.243 58.000 0.153 0.000 1.104 135 F CB 1.110 40.217 39.000 0.179 0.000 1.122 135 F HN 0.241 nan 8.300 nan 0.000 0.483 136 L N 4.855 126.272 121.223 0.323 0.000 2.295 136 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 136 L C -0.560 176.566 176.870 0.427 0.000 1.018 136 L CA -0.325 54.675 54.840 0.267 0.000 0.841 136 L CB 0.554 42.685 42.059 0.120 0.000 1.218 136 L HN 0.423 nan 8.230 nan 0.000 0.424 137 N N 2.157 121.053 118.700 0.327 0.000 2.314 137 N HA 0.382 5.122 4.740 -0.000 0.000 0.304 137 N C -0.410 175.200 175.510 0.165 0.000 1.073 137 N CA -0.848 52.330 53.050 0.213 0.000 0.822 137 N CB 1.419 39.971 38.487 0.109 0.000 1.280 137 N HN 0.429 nan 8.380 nan 0.000 0.489 138 N N -0.176 118.527 118.700 0.006 0.000 2.727 138 N HA -0.210 4.529 4.740 -0.000 0.000 0.251 138 N C -1.259 174.281 175.510 0.051 0.000 1.040 138 N CA 0.630 53.659 53.050 -0.035 0.000 0.712 138 N CB -1.639 36.847 38.487 -0.001 0.000 0.912 138 N HN 0.473 nan 8.380 nan 0.000 0.545 139 F N -1.910 118.092 119.950 0.087 0.000 2.483 139 F HA 0.825 5.352 4.527 -0.000 0.000 0.329 139 F C -0.148 175.811 175.800 0.265 0.000 1.064 139 F CA -1.474 56.546 58.000 0.034 0.000 0.986 139 F CB 1.178 40.026 39.000 -0.254 0.000 1.218 139 F HN 0.033 nan 8.300 nan 0.000 0.484 140 Y N 2.559 123.092 120.300 0.387 0.000 2.479 140 Y HA 0.522 5.072 4.550 -0.000 0.000 0.338 140 Y C -2.898 173.295 175.900 0.488 0.000 1.055 140 Y CA -2.364 55.986 58.100 0.415 0.000 1.023 140 Y CB 2.524 41.134 38.460 0.250 0.000 1.287 140 Y HN 0.521 nan 8.280 nan 0.000 0.447 141 P HA 0.129 nan 4.420 nan 0.000 0.279 141 P C -0.305 176.905 177.300 -0.149 0.000 1.282 141 P CA -0.206 62.448 63.100 -0.743 0.000 0.788 141 P CB 0.999 32.329 31.700 -0.617 0.000 1.139 142 K N -0.754 119.328 120.400 -0.530 0.000 2.283 142 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 142 K C -0.103 176.489 176.600 -0.013 0.000 1.048 142 K CA 0.937 56.897 56.287 -0.545 0.000 0.948 142 K CB -0.465 31.305 32.500 -1.217 0.000 0.742 142 K HN 0.267 nan 8.250 nan 0.000 0.458 143 D N 1.608 121.965 120.400 -0.072 0.000 2.383 143 D HA 0.224 4.864 4.640 -0.000 0.000 0.252 143 D C -0.514 175.802 176.300 0.028 0.000 1.166 143 D CA 0.328 54.298 54.000 -0.050 0.000 0.879 143 D CB 1.156 41.888 40.800 -0.114 0.000 1.164 143 D HN 0.221 nan 8.370 nan 0.000 0.462 144 I N 1.888 122.476 120.570 0.030 0.000 2.841 144 I HA 0.196 4.366 4.170 -0.000 0.000 0.298 144 I C -1.451 174.688 176.117 0.036 0.000 1.304 144 I CA -0.696 60.590 61.300 -0.023 0.000 1.019 144 I CB 2.500 40.318 38.000 -0.304 0.000 1.282 144 I HN 0.182 nan 8.210 nan 0.000 0.432 145 N N 5.547 124.246 118.700 -0.000 0.000 2.296 145 N HA 0.530 5.270 4.740 -0.000 0.000 0.294 145 N C -2.090 173.412 175.510 -0.014 0.000 1.033 145 N CA -0.386 52.679 53.050 0.025 0.000 0.839 145 N CB 2.654 41.147 38.487 0.011 0.000 1.395 145 N HN 0.376 nan 8.380 nan 0.000 0.479 146 V N 3.226 123.142 119.914 0.004 0.000 2.628 146 V HA 0.525 4.644 4.120 -0.000 0.000 0.306 146 V C -0.914 175.141 176.094 -0.064 0.000 1.045 146 V CA -0.505 61.748 62.300 -0.078 0.000 0.905 146 V CB 1.626 33.390 31.823 -0.098 0.000 0.997 146 V HN 0.663 nan 8.190 nan 0.000 0.436 147 K N 5.440 125.749 120.400 -0.151 0.000 2.471 147 K HA 0.400 4.719 4.320 -0.000 0.000 0.252 147 K C -1.922 174.579 176.600 -0.166 0.000 0.938 147 K CA -0.576 55.667 56.287 -0.073 0.000 0.796 147 K CB 1.552 34.027 32.500 -0.041 0.000 1.161 147 K HN 0.733 nan 8.250 nan 0.000 0.425 148 W N 3.332 124.629 121.300 -0.004 0.000 2.469 148 W HA 0.407 5.066 4.660 -0.000 0.000 0.320 148 W C -0.093 176.407 176.519 -0.031 0.000 1.086 148 W CA -0.501 56.840 57.345 -0.007 0.000 1.211 148 W CB 1.420 30.885 29.460 0.009 0.000 1.298 148 W HN 0.243 nan 8.180 nan 0.000 0.525 149 K N 3.742 124.264 120.400 0.203 0.000 2.427 149 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 149 K C -1.084 175.503 176.600 -0.022 0.000 0.931 149 K CA -0.846 55.474 56.287 0.056 0.000 0.793 149 K CB 2.248 34.739 32.500 -0.015 0.000 1.211 149 K HN 0.340 nan 8.250 nan 0.000 0.426 150 I N 2.754 123.232 120.570 -0.154 0.000 2.382 150 I HA 0.106 4.276 4.170 -0.000 0.000 0.285 150 I C -0.630 175.273 176.117 -0.357 0.000 1.007 150 I CA -0.405 60.643 61.300 -0.419 0.000 1.142 150 I CB 1.503 39.187 38.000 -0.526 0.000 1.289 150 I HN 0.689 nan 8.210 nan 0.000 0.453 151 D N 5.452 125.654 120.400 -0.330 0.000 2.751 151 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 151 D C 1.109 177.346 176.300 -0.104 0.000 1.149 151 D CA 1.800 55.704 54.000 -0.160 0.000 0.682 151 D CB -0.817 39.968 40.800 -0.025 0.000 1.068 151 D HN 1.110 nan 8.370 nan 0.000 0.429 152 G N -1.990 106.746 108.800 -0.108 0.000 2.299 152 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.237 152 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.237 152 G C 0.499 175.366 174.900 -0.055 0.000 1.027 152 G CA 0.345 45.405 45.100 -0.068 0.000 0.619 152 G HN 0.611 nan 8.290 nan 0.000 0.513 153 S N 0.987 116.647 115.700 -0.067 0.000 2.537 153 S HA 0.478 4.948 4.470 -0.000 0.000 0.275 153 S C 0.145 174.723 174.600 -0.037 0.000 1.272 153 S CA -0.330 57.841 58.200 -0.049 0.000 1.050 153 S CB 1.882 65.049 63.200 -0.055 0.000 0.961 153 S HN 0.511 nan 8.310 nan 0.000 0.496 154 E N 1.544 121.737 120.200 -0.010 0.000 2.344 154 E HA 0.126 4.476 4.350 -0.000 0.000 0.270 154 E C -0.119 176.496 176.600 0.025 0.000 1.021 154 E CA -0.408 56.004 56.400 0.020 0.000 0.887 154 E CB 0.475 30.189 29.700 0.023 0.000 0.997 154 E HN 0.285 nan 8.360 nan 0.000 0.429 155 R N 3.393 123.931 120.500 0.065 0.000 2.387 155 R HA 0.149 4.489 4.340 -0.000 0.000 0.314 155 R C 0.095 176.440 176.300 0.075 0.000 0.958 155 R CA -0.031 56.097 56.100 0.047 0.000 0.846 155 R CB 0.993 31.312 30.300 0.031 0.000 1.147 155 R HN 0.628 nan 8.270 nan 0.000 0.447 156 Q N 1.885 121.710 119.800 0.042 0.000 2.548 156 Q HA 0.229 4.569 4.340 -0.000 0.000 0.230 156 Q C -0.276 175.741 176.000 0.028 0.000 0.899 156 Q CA 0.126 55.961 55.803 0.052 0.000 0.936 156 Q CB 0.343 29.108 28.738 0.046 0.000 1.114 156 Q HN 0.534 nan 8.270 nan 0.000 0.606 157 N N 0.364 119.068 118.700 0.006 0.000 2.503 157 N HA 0.235 4.975 4.740 -0.000 0.000 0.267 157 N C 0.772 176.260 175.510 -0.038 0.000 1.214 157 N CA 1.115 54.161 53.050 -0.006 0.000 0.959 157 N CB 0.878 39.363 38.487 -0.004 0.000 1.142 157 N HN 0.408 nan 8.380 nan 0.000 0.455 158 G N -0.978 107.798 108.800 -0.040 0.000 2.159 158 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 158 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 158 G C -0.343 174.489 174.900 -0.113 0.000 0.977 158 G CA 0.152 45.209 45.100 -0.073 0.000 0.652 158 G HN 0.452 nan 8.290 nan 0.000 0.531 159 V N 1.448 121.313 119.914 -0.081 0.000 2.432 159 V HA 0.650 4.770 4.120 -0.000 0.000 0.275 159 V C 0.636 176.720 176.094 -0.017 0.000 1.043 159 V CA -0.407 61.847 62.300 -0.076 0.000 0.925 159 V CB 1.590 33.425 31.823 0.021 0.000 0.985 159 V HN 0.300 nan 8.190 nan 0.000 0.466 160 L N 5.263 126.466 121.223 -0.032 0.000 2.333 160 L HA 0.605 4.945 4.340 -0.000 0.000 0.280 160 L C -0.417 176.420 176.870 -0.055 0.000 1.004 160 L CA -0.490 54.337 54.840 -0.022 0.000 0.820 160 L CB 1.852 43.893 42.059 -0.031 0.000 1.247 160 L HN 0.568 nan 8.230 nan 0.000 0.416 161 N N 1.272 119.904 118.700 -0.113 0.000 2.370 161 N HA 0.578 5.318 4.740 -0.000 0.000 0.303 161 N C -1.115 174.040 175.510 -0.593 0.000 1.103 161 N CA -0.424 52.397 53.050 -0.382 0.000 0.848 161 N CB 2.304 40.512 38.487 -0.464 0.000 1.235 161 N HN 0.431 nan 8.380 nan 0.000 0.496 162 S N 0.529 115.770 115.700 -0.765 0.000 2.536 162 S HA 0.668 5.138 4.470 -0.000 0.000 0.271 162 S C -1.857 172.444 174.600 -0.497 0.000 1.134 162 S CA -0.717 57.201 58.200 -0.470 0.000 0.897 162 S CB 0.718 63.851 63.200 -0.111 0.000 1.094 162 S HN 0.406 nan 8.310 nan 0.000 0.473 163 W N 2.897 124.282 121.300 0.143 0.000 2.785 163 W HA 0.355 5.015 4.660 -0.000 0.000 0.333 163 W C 0.263 176.858 176.519 0.126 0.000 1.062 163 W CA -0.835 56.608 57.345 0.164 0.000 1.233 163 W CB 1.536 31.105 29.460 0.181 0.000 1.413 163 W HN 0.768 nan 8.180 nan 0.000 0.489 164 T N -1.155 113.578 114.554 0.298 0.000 2.882 164 T HA 0.220 4.570 4.350 -0.000 0.000 0.287 164 T C 0.007 174.820 174.700 0.187 0.000 1.014 164 T CA -0.472 61.730 62.100 0.169 0.000 1.049 164 T CB 1.451 70.352 68.868 0.056 0.000 1.001 164 T HN 0.125 nan 8.240 nan 0.000 0.525 165 D N 0.419 120.878 120.400 0.099 0.000 2.384 165 D HA 0.151 4.791 4.640 -0.000 0.000 0.244 165 D C 0.353 176.568 176.300 -0.142 0.000 1.251 165 D CA -0.276 53.762 54.000 0.064 0.000 0.961 165 D CB 0.250 41.074 40.800 0.041 0.000 1.116 165 D HN 0.687 nan 8.370 nan 0.000 0.484 166 Q N 0.791 120.422 119.800 -0.282 0.000 2.274 166 Q HA -0.041 4.299 4.340 -0.000 0.000 0.280 166 Q C -0.320 175.470 176.000 -0.350 0.000 1.047 166 Q CA -0.068 55.355 55.803 -0.633 0.000 0.907 166 Q CB 0.542 28.998 28.738 -0.470 0.000 1.171 166 Q HN 0.323 nan 8.270 nan 0.000 0.381 167 D N 1.562 121.747 120.400 -0.359 0.000 2.443 167 D HA -0.064 4.576 4.640 -0.000 0.000 0.239 167 D C 0.643 176.837 176.300 -0.177 0.000 1.136 167 D CA 0.451 54.320 54.000 -0.218 0.000 0.879 167 D CB 1.061 41.742 40.800 -0.198 0.000 1.195 167 D HN 0.711 nan 8.370 nan 0.000 0.443 168 S N 3.506 119.130 115.700 -0.127 0.000 2.453 168 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 168 S C 1.343 175.883 174.600 -0.100 0.000 1.005 168 S CA 0.481 58.619 58.200 -0.103 0.000 0.949 168 S CB 0.260 63.417 63.200 -0.071 0.000 0.774 168 S HN 0.398 nan 8.310 nan 0.000 0.510 169 K N 1.941 122.282 120.400 -0.099 0.000 2.108 169 K HA 0.092 4.412 4.320 -0.000 0.000 0.204 169 K C 1.159 177.700 176.600 -0.097 0.000 1.036 169 K CA 1.414 57.650 56.287 -0.085 0.000 0.965 169 K CB -0.529 31.929 32.500 -0.071 0.000 0.804 169 K HN 0.651 nan 8.250 nan 0.000 0.454 170 D N -0.429 119.905 120.400 -0.110 0.000 2.440 170 D HA 0.092 4.732 4.640 -0.000 0.000 0.216 170 D C -0.410 175.802 176.300 -0.146 0.000 1.150 170 D CA -0.090 53.843 54.000 -0.112 0.000 0.832 170 D CB 0.377 41.126 40.800 -0.086 0.000 0.992 170 D HN -0.110 nan 8.370 nan 0.000 0.502 171 S N -0.403 115.189 115.700 -0.180 0.000 3.521 171 S HA -0.179 4.291 4.470 -0.000 0.000 0.328 171 S C 0.613 175.091 174.600 -0.203 0.000 1.165 171 S CA 1.207 59.276 58.200 -0.219 0.000 0.941 171 S CB -2.361 60.703 63.200 -0.226 0.000 0.951 171 S HN 0.841 nan 8.310 nan 0.000 0.539 172 T N -1.608 112.816 114.554 -0.217 0.000 2.923 172 T HA 0.764 5.114 4.350 -0.000 0.000 0.281 172 T C -0.349 174.076 174.700 -0.459 0.000 0.995 172 T CA -0.670 61.342 62.100 -0.147 0.000 0.985 172 T CB 1.011 69.831 68.868 -0.081 0.000 1.114 172 T HN 0.140 nan 8.240 nan 0.000 0.548 173 Y N -0.723 119.347 120.300 -0.384 0.000 2.509 173 Y HA 0.670 5.220 4.550 -0.000 0.000 0.341 173 Y C 0.429 175.755 175.900 -0.956 0.000 1.038 173 Y CA -0.780 56.953 58.100 -0.610 0.000 1.089 173 Y CB 2.628 40.692 38.460 -0.660 0.000 1.241 173 Y HN 0.761 nan 8.280 nan 0.000 0.468 174 S N 2.685 118.204 115.700 -0.302 0.000 2.569 174 S HA 0.677 5.147 4.470 -0.000 0.000 0.280 174 S C -1.329 173.445 174.600 0.290 0.000 1.111 174 S CA -0.878 57.307 58.200 -0.025 0.000 0.887 174 S CB 1.847 65.046 63.200 -0.002 0.000 1.095 174 S HN 0.647 nan 8.310 nan 0.000 0.476 175 M N 2.219 122.080 119.600 0.434 0.000 2.501 175 M HA 0.594 5.074 4.480 -0.000 0.000 0.293 175 M C -1.397 175.004 176.300 0.168 0.000 1.192 175 M CA -0.381 55.047 55.300 0.214 0.000 0.886 175 M CB 2.083 34.823 32.600 0.233 0.000 1.710 175 M HN 0.652 nan 8.290 nan 0.000 0.457 176 S N 2.027 117.741 115.700 0.022 0.000 2.500 176 S HA 0.674 5.144 4.470 -0.000 0.000 0.301 176 S C -1.387 173.176 174.600 -0.062 0.000 1.092 176 S CA -0.415 57.851 58.200 0.109 0.000 1.030 176 S CB 1.736 65.078 63.200 0.237 0.000 1.031 176 S HN 0.709 nan 8.310 nan 0.000 0.483 177 S N 3.064 118.772 115.700 0.012 0.000 2.707 177 S HA 0.617 5.087 4.470 -0.000 0.000 0.303 177 S C -1.096 173.647 174.600 0.238 0.000 1.132 177 S CA -0.421 57.856 58.200 0.128 0.000 1.046 177 S CB 1.096 64.445 63.200 0.248 0.000 1.004 177 S HN 0.757 nan 8.310 nan 0.000 0.483 178 T N 5.216 119.811 114.554 0.069 0.000 2.772 178 T HA 0.418 4.767 4.350 -0.000 0.000 0.288 178 T C -0.800 173.744 174.700 -0.259 0.000 0.994 178 T CA -0.381 61.677 62.100 -0.071 0.000 0.951 178 T CB 0.902 69.712 68.868 -0.096 0.000 0.933 178 T HN 0.509 nan 8.240 nan 0.000 0.447 179 L N 4.605 125.468 121.223 -0.600 0.000 2.255 179 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 179 L C -0.222 176.391 176.870 -0.428 0.000 1.046 179 L CA 0.185 54.571 54.840 -0.756 0.000 0.816 179 L CB 0.613 41.782 42.059 -1.485 0.000 1.197 179 L HN 0.541 nan 8.230 nan 0.000 0.427 180 T N 7.188 121.577 114.554 -0.274 0.000 2.771 180 T HA 0.681 5.030 4.350 -0.000 0.000 0.281 180 T C -0.319 174.303 174.700 -0.130 0.000 0.982 180 T CA -0.406 61.584 62.100 -0.184 0.000 0.978 180 T CB 0.825 69.613 68.868 -0.133 0.000 0.930 180 T HN 0.645 nan 8.240 nan 0.000 0.447 181 L N 0.242 121.409 121.223 -0.095 0.000 2.397 181 L HA 0.869 5.209 4.340 -0.000 0.000 0.251 181 L C 0.142 177.010 176.870 -0.004 0.000 1.064 181 L CA -1.416 53.407 54.840 -0.028 0.000 0.859 181 L CB 1.492 43.564 42.059 0.022 0.000 1.468 181 L HN 0.560 nan 8.230 nan 0.000 0.411 182 T N -2.409 112.162 114.554 0.029 0.000 2.930 182 T HA 0.120 4.470 4.350 -0.000 0.000 0.306 182 T C 0.872 175.622 174.700 0.083 0.000 1.045 182 T CA -0.183 61.940 62.100 0.038 0.000 1.134 182 T CB 1.153 70.046 68.868 0.041 0.000 0.961 182 T HN 0.897 nan 8.240 nan 0.000 0.545 183 K N 1.500 121.937 120.400 0.062 0.000 2.113 183 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 183 K C 1.607 178.304 176.600 0.162 0.000 1.047 183 K CA 2.187 58.541 56.287 0.112 0.000 0.928 183 K CB -0.388 32.147 32.500 0.059 0.000 0.716 183 K HN 0.830 nan 8.250 nan 0.000 0.446 184 D N 0.516 120.980 120.400 0.107 0.000 2.106 184 D HA -0.209 4.431 4.640 -0.000 0.000 0.191 184 D C 1.862 178.235 176.300 0.122 0.000 0.997 184 D CA 1.657 55.713 54.000 0.094 0.000 0.834 184 D CB 0.043 40.881 40.800 0.064 0.000 0.956 184 D HN 0.370 nan 8.370 nan 0.000 0.448 185 E N -1.671 118.617 120.200 0.147 0.000 2.107 185 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 185 E C 1.953 178.730 176.600 0.296 0.000 0.982 185 E CA 0.433 56.951 56.400 0.196 0.000 0.809 185 E CB -0.244 29.556 29.700 0.166 0.000 0.756 185 E HN 0.451 nan 8.360 nan 0.000 0.459 186 Y N 1.716 122.120 120.300 0.172 0.000 2.165 186 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 186 Y C 1.452 177.506 175.900 0.258 0.000 1.155 186 Y CA 1.907 60.141 58.100 0.224 0.000 1.164 186 Y CB 0.087 38.586 38.460 0.064 0.000 0.978 186 Y HN 0.036 nan 8.280 nan 0.000 0.513 187 E N -0.303 119.954 120.200 0.094 0.000 2.502 187 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 187 E C 1.377 177.965 176.600 -0.021 0.000 1.062 187 E CA -0.095 56.298 56.400 -0.012 0.000 0.867 187 E CB 0.122 29.864 29.700 0.070 0.000 0.888 187 E HN 0.381 nan 8.360 nan 0.000 0.510 188 R N 0.182 120.686 120.500 0.008 0.000 2.334 188 R HA 0.170 4.510 4.340 -0.000 0.000 0.216 188 R C -0.183 175.875 176.300 -0.404 0.000 0.905 188 R CA 0.295 56.311 56.100 -0.140 0.000 1.064 188 R CB 0.272 30.501 30.300 -0.119 0.000 1.046 188 R HN 0.217 nan 8.270 nan 0.000 0.508 189 H N -1.708 117.325 119.070 -0.062 0.000 2.928 189 H HA 0.267 4.823 4.556 -0.000 0.000 0.371 189 H C 0.515 175.786 175.328 -0.095 0.000 1.186 189 H CA -0.648 55.325 56.048 -0.125 0.000 1.134 189 H CB 1.861 31.469 29.762 -0.257 0.000 1.824 189 H HN -0.207 nan 8.280 nan 0.000 0.554 190 N N 0.349 119.042 118.700 -0.012 0.000 2.414 190 N HA -0.045 4.695 4.740 -0.000 0.000 0.189 190 N C 0.151 175.655 175.510 -0.011 0.000 1.039 190 N CA 0.388 53.446 53.050 0.013 0.000 0.889 190 N CB 0.392 38.872 38.487 -0.012 0.000 1.085 190 N HN 0.379 nan 8.380 nan 0.000 0.442 191 S N -0.069 115.520 115.700 -0.185 0.000 2.475 191 S HA 0.332 4.802 4.470 -0.000 0.000 0.281 191 S C -1.443 172.841 174.600 -0.527 0.000 1.198 191 S CA -0.566 57.489 58.200 -0.241 0.000 1.063 191 S CB 0.132 63.233 63.200 -0.166 0.000 0.972 191 S HN 0.201 nan 8.310 nan 0.000 0.486 192 Y N 2.414 122.436 120.300 -0.463 0.000 2.376 192 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 192 Y C 0.505 176.238 175.900 -0.279 0.000 0.965 192 Y CA -0.623 57.245 58.100 -0.387 0.000 1.078 192 Y CB 2.478 40.582 38.460 -0.594 0.000 1.193 192 Y HN 0.592 nan 8.280 nan 0.000 0.452 193 T N 1.901 116.488 114.554 0.055 0.000 2.900 193 T HA 0.419 4.768 4.350 -0.000 0.000 0.295 193 T C -1.527 173.100 174.700 -0.122 0.000 1.044 193 T CA -0.663 61.419 62.100 -0.029 0.000 0.995 193 T CB 1.527 70.355 68.868 -0.066 0.000 1.072 193 T HN 0.720 nan 8.240 nan 0.000 0.473 194 c N 3.428 121.849 118.600 -0.299 0.000 2.407 194 c HA 0.528 5.098 4.570 -0.000 0.000 0.328 194 c C -0.592 173.267 174.090 -0.385 0.000 1.137 194 c CA -0.468 55.475 56.329 -0.643 0.000 1.390 194 c CB -0.760 41.294 42.510 -0.759 0.000 1.989 194 c HN 0.933 nan 8.230 nan 0.000 0.432 195 E N 3.771 123.768 120.200 -0.339 0.000 2.133 195 E HA 0.576 4.926 4.350 -0.000 0.000 0.274 195 E C -0.324 176.166 176.600 -0.184 0.000 0.930 195 E CA -0.186 56.094 56.400 -0.200 0.000 0.770 195 E CB 1.872 31.491 29.700 -0.135 0.000 1.104 195 E HN 0.821 nan 8.360 nan 0.000 0.403 196 A N 3.102 125.837 122.820 -0.142 0.000 2.260 196 A HA 0.437 4.757 4.320 -0.000 0.000 0.314 196 A C -0.240 177.298 177.584 -0.076 0.000 1.257 196 A CA -0.483 51.480 52.037 -0.122 0.000 0.871 196 A CB 0.917 19.839 19.000 -0.130 0.000 1.166 196 A HN 0.474 nan 8.150 nan 0.000 0.522 197 T N 3.425 117.943 114.554 -0.060 0.000 2.770 197 T HA 0.525 4.875 4.350 -0.000 0.000 0.283 197 T C -0.648 174.056 174.700 0.006 0.000 0.988 197 T CA -0.064 62.020 62.100 -0.026 0.000 0.957 197 T CB 0.216 69.065 68.868 -0.031 0.000 0.930 197 T HN 0.733 nan 8.240 nan 0.000 0.443 198 H N 2.118 121.128 119.070 -0.100 0.000 3.012 198 H HA 0.255 4.810 4.556 -0.000 0.000 0.367 198 H C 0.665 175.961 175.328 -0.054 0.000 1.211 198 H CA -0.748 55.236 56.048 -0.107 0.000 1.139 198 H CB 1.873 31.546 29.762 -0.148 0.000 1.838 198 H HN 0.622 nan 8.280 nan 0.000 0.550 199 K N 0.331 120.384 120.400 -0.579 0.000 2.280 199 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 199 K C 1.153 177.680 176.600 -0.122 0.000 1.047 199 K CA 1.917 58.022 56.287 -0.303 0.000 0.942 199 K CB -0.206 32.103 32.500 -0.319 0.000 0.739 199 K HN 0.487 nan 8.250 nan 0.000 0.457 200 T N -2.155 112.402 114.554 0.005 0.000 3.025 200 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 200 T C 0.737 175.489 174.700 0.085 0.000 1.126 200 T CA 0.444 62.625 62.100 0.135 0.000 1.105 200 T CB -0.015 69.029 68.868 0.292 0.000 0.884 200 T HN 0.179 nan 8.240 nan 0.000 0.522 201 S N -0.110 115.624 115.700 0.057 0.000 2.533 201 S HA 0.459 4.929 4.470 -0.000 0.000 0.271 201 S C 1.010 175.614 174.600 0.007 0.000 1.143 201 S CA -0.162 58.057 58.200 0.032 0.000 0.891 201 S CB 1.735 64.958 63.200 0.038 0.000 1.105 201 S HN 0.383 nan 8.310 nan 0.000 0.468 202 T N 0.517 115.072 114.554 0.001 0.000 2.942 202 T HA 0.103 4.453 4.350 -0.000 0.000 0.265 202 T C 0.913 175.608 174.700 -0.009 0.000 1.062 202 T CA 0.924 63.020 62.100 -0.008 0.000 1.139 202 T CB -0.464 68.399 68.868 -0.007 0.000 0.883 202 T HN 0.717 nan 8.240 nan 0.000 0.468 203 S N 2.688 118.385 115.700 -0.005 0.000 2.565 203 S HA 0.662 5.132 4.470 -0.000 0.000 0.290 203 S C -2.823 171.772 174.600 -0.009 0.000 1.150 203 S CA -1.648 56.547 58.200 -0.009 0.000 1.058 203 S CB 1.429 64.625 63.200 -0.008 0.000 1.032 203 S HN 0.252 nan 8.310 nan 0.000 0.510 204 P HA 0.426 nan 4.420 nan 0.000 0.281 204 P C -0.790 176.493 177.300 -0.029 0.000 1.249 204 P CA -0.752 62.333 63.100 -0.025 0.000 0.810 204 P CB 0.532 32.209 31.700 -0.039 0.000 1.008 205 I N 1.420 121.969 120.570 -0.034 0.000 2.396 205 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 205 I C 0.081 176.161 176.117 -0.061 0.000 1.056 205 I CA -0.450 60.827 61.300 -0.038 0.000 1.365 205 I CB 0.730 38.709 38.000 -0.034 0.000 1.407 205 I HN -0.021 nan 8.210 nan 0.000 0.509 206 V N 7.482 127.363 119.914 -0.053 0.000 2.384 206 V HA 0.406 4.526 4.120 -0.000 0.000 0.287 206 V C 0.031 176.091 176.094 -0.057 0.000 1.020 206 V CA -0.809 61.450 62.300 -0.068 0.000 0.850 206 V CB 1.448 33.238 31.823 -0.055 0.000 0.987 206 V HN 0.551 nan 8.190 nan 0.000 0.436 207 K N 2.679 123.035 120.400 -0.074 0.000 2.270 207 K HA 0.809 5.129 4.320 -0.000 0.000 0.255 207 K C -0.700 175.884 176.600 -0.026 0.000 0.936 207 K CA -0.433 55.828 56.287 -0.043 0.000 0.809 207 K CB 2.315 34.788 32.500 -0.046 0.000 1.131 207 K HN 0.643 nan 8.250 nan 0.000 0.427 208 S N 1.082 116.795 115.700 0.022 0.000 2.607 208 S HA 0.778 5.248 4.470 -0.000 0.000 0.273 208 S C -1.534 173.162 174.600 0.159 0.000 1.148 208 S CA -0.803 57.416 58.200 0.031 0.000 0.833 208 S CB 1.022 64.208 63.200 -0.023 0.000 1.130 208 S HN 0.498 nan 8.310 nan 0.000 0.470 209 F N -0.070 119.940 119.950 0.099 0.000 2.631 209 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 209 F C -1.127 174.760 175.800 0.144 0.000 1.097 209 F CA -0.998 57.060 58.000 0.097 0.000 0.952 209 F CB 0.975 40.027 39.000 0.086 0.000 1.307 209 F HN 0.287 nan 8.300 nan 0.000 0.450 210 N N 2.024 120.896 118.700 0.287 0.000 2.408 210 N HA 0.306 5.045 4.740 -0.000 0.000 0.280 210 N C -0.857 174.870 175.510 0.361 0.000 1.002 210 N CA -0.683 52.493 53.050 0.209 0.000 0.907 210 N CB 2.015 40.569 38.487 0.111 0.000 1.161 210 N HN 0.743 nan 8.380 nan 0.000 0.488 211 R N 1.981 122.696 120.500 0.359 0.000 2.585 211 R HA -0.055 4.285 4.340 -0.000 0.000 0.275 211 R C -0.430 175.977 176.300 0.179 0.000 1.018 211 R CA 0.147 56.443 56.100 0.326 0.000 1.072 211 R CB -0.047 30.354 30.300 0.168 0.000 0.953 211 R HN 0.522 nan 8.270 nan 0.000 0.419 212 N N 2.869 121.657 118.700 0.147 0.000 2.573 212 N HA -0.202 4.538 4.740 -0.000 0.000 0.280 212 N C -1.182 174.376 175.510 0.081 0.000 1.187 212 N CA 1.320 54.424 53.050 0.090 0.000 0.717 212 N CB -0.585 37.941 38.487 0.066 0.000 0.899 212 N HN 0.760 nan 8.380 nan 0.000 0.546 213 E N 0.239 120.488 120.200 0.082 0.000 3.544 213 E HA 0.338 4.687 4.350 -0.000 0.000 0.264 213 E C -1.099 175.531 176.600 0.051 0.000 1.225 213 E CA -0.392 56.050 56.400 0.069 0.000 1.045 213 E CB 0.063 29.819 29.700 0.092 0.000 1.338 213 E HN 0.485 nan 8.360 nan 0.000 0.395 214 C N 0.000 119.322 119.300 0.037 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.033 59.018 0.026 0.000 1.963 214 C CB 0.000 27.751 27.740 0.019 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568