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 1uld_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.121 176.300 -0.298 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.225 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 L N 5.570 126.556 121.223 -0.396 0.000 2.307 2 L HA 0.830 5.168 4.340 -0.004 0.000 0.282 2 L C -1.962 174.567 176.870 -0.569 0.000 1.051 2 L CA 0.229 54.852 54.840 -0.363 0.000 0.804 2 L CB 0.877 42.764 42.059 -0.287 0.000 1.197 2 L HN 0.719 nan 8.230 nan 0.000 0.431 3 Y N 2.396 122.551 120.300 -0.241 0.000 2.553 3 Y HA 0.470 5.017 4.550 -0.004 0.000 0.347 3 Y C -0.816 174.907 175.900 -0.295 0.000 1.019 3 Y CA -0.640 57.347 58.100 -0.188 0.000 1.032 3 Y CB 1.733 40.142 38.460 -0.085 0.000 1.284 3 Y HN 0.566 nan 8.280 nan 0.000 0.466 4 H N 2.148 121.334 119.070 0.195 0.000 2.718 4 H HA 0.369 4.923 4.556 -0.003 0.000 0.295 4 H C -1.229 174.185 175.328 0.143 0.000 1.051 4 H CA -0.688 55.408 56.048 0.081 0.000 1.260 4 H CB 1.108 30.907 29.762 0.061 0.000 1.403 4 H HN 0.356 nan 8.280 nan 0.000 0.488 5 L N 4.825 126.151 121.223 0.172 0.000 2.268 5 L HA 0.313 4.651 4.340 -0.004 0.000 0.289 5 L C -1.268 175.772 176.870 0.285 0.000 1.064 5 L CA -0.150 54.832 54.840 0.235 0.000 0.824 5 L CB -0.672 41.478 42.059 0.152 0.000 1.202 5 L HN 0.346 nan 8.230 nan 0.000 0.433 6 F N 3.763 123.856 119.950 0.237 0.000 2.389 6 F HA 0.280 4.804 4.527 -0.004 0.000 0.337 6 F C 0.671 176.538 175.800 0.112 0.000 1.112 6 F CA -0.054 58.060 58.000 0.190 0.000 1.192 6 F CB 1.020 40.068 39.000 0.079 0.000 1.185 6 F HN 0.241 nan 8.300 nan 0.000 0.552 7 V N 4.721 124.635 119.914 -0.000 0.000 2.673 7 V HA 0.028 4.145 4.120 -0.004 0.000 0.303 7 V C 0.286 176.205 176.094 -0.293 0.000 1.046 7 V CA -0.314 61.577 62.300 -0.682 0.000 1.126 7 V CB 0.043 31.436 31.823 -0.717 0.000 0.934 7 V HN 0.897 nan 8.190 nan 0.000 0.487 8 N N 3.769 122.267 118.700 -0.337 0.000 2.747 8 N HA -0.179 4.558 4.740 -0.004 0.000 0.249 8 N C -0.357 175.115 175.510 -0.063 0.000 1.107 8 N CA 1.467 54.419 53.050 -0.163 0.000 0.707 8 N CB -1.343 37.058 38.487 -0.144 0.000 1.054 8 N HN 0.906 nan 8.380 nan 0.000 0.555 9 N N -0.459 118.236 118.700 -0.009 0.000 3.418 9 N HA 0.600 5.338 4.740 -0.004 0.000 0.316 9 N C -0.895 174.658 175.510 0.072 0.000 1.601 9 N CA -0.648 52.427 53.050 0.042 0.000 0.805 9 N CB 1.025 39.566 38.487 0.090 0.000 1.873 9 N HN 0.273 nan 8.380 nan 0.000 0.615 10 Q N -1.242 118.603 119.800 0.076 0.000 2.648 10 Q HA 0.745 5.083 4.340 -0.004 0.000 0.300 10 Q C -1.845 174.186 176.000 0.052 0.000 0.954 10 Q CA -1.074 54.760 55.803 0.051 0.000 0.757 10 Q CB 1.842 30.585 28.738 0.007 0.000 1.482 10 Q HN 0.355 nan 8.270 nan 0.000 0.437 11 V N -2.016 117.888 119.914 -0.016 0.000 2.638 11 V HA 0.652 4.770 4.120 -0.004 0.000 0.306 11 V C -0.898 175.124 176.094 -0.119 0.000 1.052 11 V CA -0.844 61.437 62.300 -0.033 0.000 0.885 11 V CB 1.573 33.348 31.823 -0.080 0.000 0.999 11 V HN 0.859 nan 8.190 nan 0.000 0.424 12 K N 4.521 124.898 120.400 -0.038 0.000 2.248 12 K HA 0.586 4.904 4.320 -0.004 0.000 0.281 12 K C -0.632 175.945 176.600 -0.039 0.000 1.054 12 K CA -0.674 55.594 56.287 -0.032 0.000 0.903 12 K CB 0.999 33.517 32.500 0.029 0.000 1.077 12 K HN 0.840 nan 8.250 nan 0.000 0.474 13 L N 4.087 125.251 121.223 -0.099 0.000 2.416 13 L HA 0.027 4.365 4.340 -0.004 0.000 0.272 13 L C 1.446 178.398 176.870 0.136 0.000 1.161 13 L CA -0.310 54.502 54.840 -0.045 0.000 0.845 13 L CB 0.871 42.905 42.059 -0.041 0.000 1.119 13 L HN 0.745 nan 8.230 nan 0.000 0.464 14 Q N 2.407 122.366 119.800 0.265 0.000 2.224 14 Q HA -0.043 4.294 4.340 -0.004 0.000 0.203 14 Q C -0.418 175.662 176.000 0.133 0.000 0.970 14 Q CA 1.428 57.339 55.803 0.180 0.000 0.865 14 Q CB 0.183 29.019 28.738 0.163 0.000 0.922 14 Q HN 0.735 nan 8.270 nan 0.000 0.445 15 N N -0.346 118.444 118.700 0.150 0.000 2.262 15 N HA 0.274 5.012 4.740 -0.004 0.000 0.295 15 N C -1.770 173.826 175.510 0.142 0.000 1.161 15 N CA -0.844 52.280 53.050 0.123 0.000 0.767 15 N CB 1.523 40.078 38.487 0.113 0.000 1.499 15 N HN -0.093 nan 8.380 nan 0.000 0.476 16 D N 0.497 120.972 120.400 0.125 0.000 2.443 16 D HA 0.026 4.664 4.640 -0.004 0.000 0.239 16 D C -0.970 175.453 176.300 0.205 0.000 1.136 16 D CA 0.370 54.463 54.000 0.155 0.000 0.879 16 D CB 0.466 41.335 40.800 0.115 0.000 1.195 16 D HN 0.268 nan 8.370 nan 0.000 0.443 17 F N 3.230 123.252 119.950 0.120 0.000 2.404 17 F HA 0.221 4.746 4.527 -0.003 0.000 0.359 17 F C 0.457 176.344 175.800 0.146 0.000 1.134 17 F CA -0.312 57.779 58.000 0.151 0.000 1.160 17 F CB -0.084 39.056 39.000 0.233 0.000 1.186 17 F HN 0.233 nan 8.300 nan 0.000 0.526 18 K N 5.205 125.490 120.400 -0.192 0.000 2.197 18 K HA 0.689 5.007 4.320 -0.004 0.000 0.247 18 K C -3.088 173.345 176.600 -0.279 0.000 1.077 18 K CA -2.461 53.739 56.287 -0.145 0.000 0.882 18 K CB 0.576 33.047 32.500 -0.049 0.000 1.396 18 K HN 0.097 nan 8.250 nan 0.000 0.482 19 P HA -0.071 nan 4.420 nan 0.000 0.263 19 P C -0.594 176.588 177.300 -0.197 0.000 1.175 19 P CA 0.901 63.885 63.100 -0.193 0.000 0.761 19 P CB 0.254 31.885 31.700 -0.116 0.000 0.794 20 E N -1.095 118.971 120.200 -0.223 0.000 4.201 20 E HA -0.144 4.204 4.350 -0.004 0.000 0.387 20 E C 0.013 176.475 176.600 -0.229 0.000 0.566 20 E CA 0.929 57.219 56.400 -0.183 0.000 1.404 20 E CB -1.981 27.655 29.700 -0.106 0.000 1.860 20 E HN 0.437 nan 8.360 nan 0.000 0.379 21 S N 0.495 115.970 115.700 -0.374 0.000 2.572 21 S HA 0.355 4.823 4.470 -0.004 0.000 0.279 21 S C 0.280 174.662 174.600 -0.364 0.000 1.341 21 S CA 0.008 57.930 58.200 -0.462 0.000 1.043 21 S CB 1.455 64.064 63.200 -0.985 0.000 0.887 21 S HN 0.137 nan 8.310 nan 0.000 0.516 22 V N 1.914 121.853 119.914 0.042 0.000 2.638 22 V HA 0.732 4.850 4.120 -0.004 0.000 0.306 22 V C -0.309 176.087 176.094 0.504 0.000 1.052 22 V CA -0.790 61.658 62.300 0.247 0.000 0.885 22 V CB 1.696 33.577 31.823 0.097 0.000 0.999 22 V HN 0.940 nan 8.190 nan 0.000 0.424 23 A N 3.582 126.682 122.820 0.466 0.000 2.319 23 A HA 0.908 5.226 4.320 -0.004 0.000 0.310 23 A C -0.101 177.553 177.584 0.117 0.000 1.152 23 A CA -0.318 51.885 52.037 0.275 0.000 0.783 23 A CB 1.342 20.419 19.000 0.128 0.000 1.184 23 A HN 1.377 nan 8.150 nan 0.000 0.474 24 A N 3.621 126.492 122.820 0.085 0.000 2.273 24 A HA 0.662 4.980 4.320 -0.004 0.000 0.320 24 A C -0.406 177.129 177.584 -0.082 0.000 1.358 24 A CA -0.294 51.746 52.037 0.004 0.000 0.910 24 A CB -0.180 18.855 19.000 0.058 0.000 1.159 24 A HN 0.737 nan 8.150 nan 0.000 0.526 25 I N 2.656 123.119 120.570 -0.178 0.000 2.331 25 I HA 0.411 4.579 4.170 -0.004 0.000 0.292 25 I C 0.329 176.286 176.117 -0.266 0.000 0.998 25 I CA -0.174 60.957 61.300 -0.281 0.000 1.267 25 I CB 1.208 38.892 38.000 -0.527 0.000 1.386 25 I HN 0.613 nan 8.210 nan 0.000 0.476 26 R N 3.888 124.259 120.500 -0.216 0.000 2.575 26 R HA 0.492 4.830 4.340 -0.004 0.000 0.293 26 R C -0.938 175.259 176.300 -0.172 0.000 0.983 26 R CA -0.655 55.333 56.100 -0.186 0.000 0.887 26 R CB 2.397 32.634 30.300 -0.105 0.000 1.184 26 R HN 0.599 nan 8.270 nan 0.000 0.445 27 S N 0.231 115.815 115.700 -0.194 0.000 2.565 27 S HA 0.155 4.623 4.470 -0.004 0.000 0.290 27 S C 0.927 175.526 174.600 -0.003 0.000 1.150 27 S CA -0.616 57.530 58.200 -0.089 0.000 1.058 27 S CB 1.230 64.372 63.200 -0.096 0.000 1.032 27 S HN 0.676 nan 8.310 nan 0.000 0.510 28 S N 2.543 118.267 115.700 0.038 0.000 2.575 28 S HA 0.584 5.052 4.470 -0.004 0.000 0.215 28 S C 0.376 175.027 174.600 0.084 0.000 0.966 28 S CA 0.031 58.259 58.200 0.045 0.000 0.911 28 S CB -0.212 63.006 63.200 0.031 0.000 0.780 28 S HN 1.061 nan 8.310 nan 0.000 0.514 29 A N 0.613 123.517 122.820 0.139 0.000 2.599 29 A HA 0.751 5.069 4.320 -0.004 0.000 0.290 29 A C -1.980 175.810 177.584 0.343 0.000 1.101 29 A CA -0.735 51.415 52.037 0.189 0.000 0.674 29 A CB 0.931 20.009 19.000 0.131 0.000 1.277 29 A HN 0.428 nan 8.150 nan 0.000 0.419 30 F N 1.716 121.742 119.950 0.128 0.000 2.671 30 F HA 0.457 4.983 4.527 -0.003 0.000 0.332 30 F C -1.042 174.797 175.800 0.066 0.000 1.189 30 F CA -1.066 57.020 58.000 0.144 0.000 0.988 30 F CB 1.672 40.764 39.000 0.153 0.000 1.258 30 F HN 0.471 nan 8.300 nan 0.000 0.471 31 N N 4.530 122.958 118.700 -0.454 0.000 2.645 31 N HA 0.061 4.799 4.740 -0.004 0.000 0.233 31 N C 1.139 176.288 175.510 -0.601 0.000 1.058 31 N CA 0.401 53.221 53.050 -0.383 0.000 0.942 31 N CB 1.435 39.770 38.487 -0.254 0.000 1.210 31 N HN 0.721 nan 8.380 nan 0.000 0.512 32 S N 2.076 117.497 115.700 -0.465 0.000 2.389 32 S HA -0.232 4.236 4.470 -0.004 0.000 0.231 32 S C 1.325 175.789 174.600 -0.227 0.000 1.052 32 S CA 1.165 59.175 58.200 -0.317 0.000 1.053 32 S CB -0.074 63.104 63.200 -0.037 0.000 0.886 32 S HN 0.248 nan 8.310 nan 0.000 0.456 33 K N 2.387 122.675 120.400 -0.186 0.000 2.476 33 K HA 0.382 4.700 4.320 -0.004 0.000 0.196 33 K C 0.956 177.446 176.600 -0.185 0.000 1.025 33 K CA 0.219 56.418 56.287 -0.145 0.000 1.138 33 K CB -0.455 31.986 32.500 -0.100 0.000 0.860 33 K HN 0.519 nan 8.250 nan 0.000 0.515 34 G N -0.636 108.003 108.800 -0.268 0.000 2.634 34 G HA2 0.396 4.354 3.960 -0.004 0.000 0.255 34 G HA3 0.396 4.354 3.960 -0.004 0.000 0.255 34 G C 0.359 175.102 174.900 -0.263 0.000 1.205 34 G CA -0.256 44.676 45.100 -0.279 0.000 0.884 34 G HN 0.279 nan 8.290 nan 0.000 0.549 35 G N -1.432 107.221 108.800 -0.244 0.000 2.857 35 G HA2 0.490 4.448 3.960 -0.004 0.000 0.217 35 G HA3 0.490 4.448 3.960 -0.004 0.000 0.217 35 G C -0.033 174.712 174.900 -0.259 0.000 1.357 35 G CA -0.361 44.603 45.100 -0.227 0.000 1.033 35 G HN 0.658 nan 8.290 nan 0.000 0.571 36 T N 1.143 115.565 114.554 -0.220 0.000 2.871 36 T HA 0.372 4.720 4.350 -0.004 0.000 0.296 36 T C -0.101 174.474 174.700 -0.209 0.000 0.998 36 T CA 0.747 62.719 62.100 -0.214 0.000 1.162 36 T CB 0.162 68.931 68.868 -0.165 0.000 0.947 36 T HN 0.378 nan 8.240 nan 0.000 0.536 37 T N 3.858 118.283 114.554 -0.214 0.000 2.812 37 T HA 0.537 4.885 4.350 -0.004 0.000 0.282 37 T C -0.310 174.295 174.700 -0.158 0.000 0.990 37 T CA -0.587 61.398 62.100 -0.193 0.000 0.960 37 T CB 1.293 70.017 68.868 -0.240 0.000 0.948 37 T HN 0.317 nan 8.240 nan 0.000 0.438 38 V N 3.649 123.438 119.914 -0.208 0.000 2.715 38 V HA 0.672 4.790 4.120 -0.004 0.000 0.310 38 V C -1.025 174.857 176.094 -0.353 0.000 1.054 38 V CA -0.860 61.307 62.300 -0.221 0.000 0.928 38 V CB 1.645 33.395 31.823 -0.122 0.000 1.007 38 V HN 0.829 nan 8.190 nan 0.000 0.437 39 F N 2.460 122.392 119.950 -0.029 0.000 2.547 39 F HA 0.582 5.107 4.527 -0.004 0.000 0.316 39 F C 0.163 175.945 175.800 -0.031 0.000 1.121 39 F CA -0.584 57.402 58.000 -0.022 0.000 0.911 39 F CB 2.149 41.124 39.000 -0.041 0.000 1.179 39 F HN 0.380 nan 8.300 nan 0.000 0.443 40 N N 2.646 121.420 118.700 0.124 0.000 2.258 40 N HA 0.406 5.143 4.740 -0.004 0.000 0.299 40 N C -1.626 173.852 175.510 -0.052 0.000 1.047 40 N CA -0.536 52.599 53.050 0.142 0.000 0.814 40 N CB 2.122 40.724 38.487 0.192 0.000 1.413 40 N HN 0.295 nan 8.380 nan 0.000 0.478 41 F N 1.772 121.700 119.950 -0.037 0.000 2.385 41 F HA 0.464 4.989 4.527 -0.004 0.000 0.360 41 F C 0.296 176.095 175.800 -0.002 0.000 1.122 41 F CA -0.562 57.376 58.000 -0.104 0.000 1.090 41 F CB 0.814 39.660 39.000 -0.257 0.000 1.150 41 F HN 0.106 nan 8.300 nan 0.000 0.472 42 L N 3.145 124.425 121.223 0.094 0.000 2.325 42 L HA 0.551 4.889 4.340 -0.004 0.000 0.278 42 L C 0.341 177.280 176.870 0.116 0.000 1.023 42 L CA -0.912 53.989 54.840 0.102 0.000 0.811 42 L CB 1.796 43.885 42.059 0.049 0.000 1.249 42 L HN 0.608 nan 8.230 nan 0.000 0.431 43 S N 1.252 117.025 115.700 0.122 0.000 2.624 43 S HA 0.370 4.837 4.470 -0.004 0.000 0.263 43 S C 1.179 175.827 174.600 0.080 0.000 1.287 43 S CA -0.093 58.177 58.200 0.117 0.000 0.990 43 S CB 1.524 64.792 63.200 0.113 0.000 0.950 43 S HN 0.719 nan 8.310 nan 0.000 0.561 44 A N 1.118 123.982 122.820 0.075 0.000 2.024 44 A HA 0.139 4.457 4.320 -0.004 0.000 0.220 44 A C 1.930 179.540 177.584 0.043 0.000 1.164 44 A CA 1.414 53.484 52.037 0.055 0.000 0.643 44 A CB -1.495 17.538 19.000 0.054 0.000 0.806 44 A HN 1.197 nan 8.150 nan 0.000 0.451 45 G N -1.401 107.426 108.800 0.046 0.000 3.181 45 G HA2 0.321 4.279 3.960 -0.004 0.000 0.219 45 G HA3 0.321 4.279 3.960 -0.004 0.000 0.219 45 G C 0.237 175.154 174.900 0.028 0.000 1.182 45 G CA 0.420 45.540 45.100 0.033 0.000 0.791 45 G HN 0.595 nan 8.290 nan 0.000 0.537 46 E N -0.402 119.819 120.200 0.035 0.000 2.637 46 E HA -0.157 4.190 4.350 -0.004 0.000 0.265 46 E C -0.482 176.133 176.600 0.026 0.000 1.073 46 E CA 0.115 56.532 56.400 0.028 0.000 0.778 46 E CB -1.335 28.373 29.700 0.014 0.000 1.362 46 E HN 0.440 nan 8.360 nan 0.000 0.413 47 N N 0.613 119.339 118.700 0.043 0.000 2.498 47 N HA 0.272 5.010 4.740 -0.004 0.000 0.287 47 N C 0.258 175.814 175.510 0.078 0.000 1.097 47 N CA -0.211 52.862 53.050 0.040 0.000 0.973 47 N CB 0.745 39.265 38.487 0.055 0.000 1.153 47 N HN 0.114 nan 8.380 nan 0.000 0.472 48 I N 3.682 124.292 120.570 0.066 0.000 2.260 48 I HA 0.018 4.186 4.170 -0.004 0.000 0.297 48 I C 1.680 177.925 176.117 0.213 0.000 1.143 48 I CA -0.135 61.252 61.300 0.145 0.000 1.271 48 I CB 0.143 38.232 38.000 0.148 0.000 1.461 48 I HN 0.363 nan 8.210 nan 0.000 0.530 49 L N 5.152 126.516 121.223 0.236 0.000 2.017 49 L HA -0.039 4.299 4.340 -0.004 0.000 0.208 49 L C 0.577 177.632 176.870 0.308 0.000 1.073 49 L CA 1.304 56.327 54.840 0.305 0.000 0.745 49 L CB -0.267 42.003 42.059 0.352 0.000 0.894 49 L HN 0.458 nan 8.230 nan 0.000 0.432 50 L N -0.794 120.534 121.223 0.175 0.000 2.439 50 L HA 0.417 4.754 4.340 -0.004 0.000 0.270 50 L C -0.973 176.009 176.870 0.187 0.000 0.972 50 L CA -0.404 54.447 54.840 0.018 0.000 0.836 50 L CB 1.509 43.261 42.059 -0.511 0.000 1.255 50 L HN 0.007 nan 8.230 nan 0.000 0.404 51 H N 5.011 124.125 119.070 0.072 0.000 2.505 51 H HA 0.721 5.274 4.556 -0.004 0.000 0.338 51 H C -1.349 173.945 175.328 -0.056 0.000 1.057 51 H CA -0.526 55.580 56.048 0.096 0.000 1.202 51 H CB 1.228 31.107 29.762 0.196 0.000 1.466 51 H HN 0.593 nan 8.280 nan 0.000 0.499 52 I N 4.652 124.943 120.570 -0.464 0.000 2.420 52 I HA 0.174 4.341 4.170 -0.004 0.000 0.282 52 I C -0.336 175.444 176.117 -0.562 0.000 1.019 52 I CA -0.587 60.409 61.300 -0.507 0.000 1.130 52 I CB 1.522 39.447 38.000 -0.125 0.000 1.262 52 I HN 0.494 nan 8.210 nan 0.000 0.454 53 S N 7.807 123.130 115.700 -0.628 0.000 2.461 53 S HA 0.555 5.023 4.470 -0.004 0.000 0.322 53 S C -0.345 174.118 174.600 -0.228 0.000 1.063 53 S CA -0.518 57.443 58.200 -0.399 0.000 1.120 53 S CB 0.157 63.194 63.200 -0.272 0.000 0.968 53 S HN 0.466 nan 8.310 nan 0.000 0.467 54 I N 5.997 126.492 120.570 -0.126 0.000 2.308 54 I HA 0.331 4.499 4.170 -0.004 0.000 0.293 54 I C 0.486 176.482 176.117 -0.203 0.000 1.078 54 I CA -0.180 61.084 61.300 -0.060 0.000 1.292 54 I CB 0.521 38.582 38.000 0.101 0.000 1.423 54 I HN 0.452 nan 8.210 nan 0.000 0.493 55 R N 8.195 128.548 120.500 -0.245 0.000 2.423 55 R HA 0.244 4.582 4.340 -0.004 0.000 0.293 55 R C -1.808 174.198 176.300 -0.491 0.000 1.196 55 R CA -1.476 54.444 56.100 -0.300 0.000 1.262 55 R CB 0.813 31.003 30.300 -0.183 0.000 1.116 55 R HN 0.413 nan 8.270 nan 0.000 0.566 56 P HA -0.165 nan 4.420 nan 0.000 0.220 56 P C 1.158 178.244 177.300 -0.357 0.000 1.148 56 P CA 1.309 63.843 63.100 -0.943 0.000 0.803 56 P CB 0.386 31.642 31.700 -0.740 0.000 0.782 57 G N 0.290 108.939 108.800 -0.251 0.000 2.403 57 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.216 57 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.216 57 G C 1.506 176.350 174.900 -0.094 0.000 1.154 57 G CA 0.234 45.253 45.100 -0.136 0.000 0.784 57 G HN 0.327 nan 8.290 nan 0.000 0.538 58 E N 0.391 120.526 120.200 -0.108 0.000 2.479 58 E HA -0.021 4.327 4.350 -0.004 0.000 0.193 58 E C 0.622 177.206 176.600 -0.028 0.000 1.049 58 E CA -0.264 56.100 56.400 -0.060 0.000 0.870 58 E CB -0.052 29.610 29.700 -0.063 0.000 0.944 58 E HN 0.261 nan 8.360 nan 0.000 0.492 59 N N 0.694 119.371 118.700 -0.038 0.000 2.725 59 N HA -0.186 4.552 4.740 -0.004 0.000 0.251 59 N C -1.458 174.121 175.510 0.116 0.000 1.031 59 N CA 0.895 53.993 53.050 0.080 0.000 0.720 59 N CB -1.151 37.401 38.487 0.108 0.000 0.930 59 N HN 0.162 nan 8.380 nan 0.000 0.543 60 V N 0.648 120.597 119.914 0.057 0.000 3.178 60 V HA 0.653 4.771 4.120 -0.004 0.000 0.302 60 V C -0.912 175.212 176.094 0.050 0.000 1.262 60 V CA -0.893 61.456 62.300 0.082 0.000 1.030 60 V CB 2.326 34.176 31.823 0.045 0.000 1.074 60 V HN 0.115 nan 8.190 nan 0.000 0.438 61 I N 4.791 125.406 120.570 0.074 0.000 2.410 61 I HA 0.516 4.684 4.170 -0.004 0.000 0.286 61 I C -0.769 175.306 176.117 -0.070 0.000 1.009 61 I CA -0.847 60.440 61.300 -0.022 0.000 1.111 61 I CB 1.930 39.940 38.000 0.016 0.000 1.262 61 I HN 0.307 nan 8.210 nan 0.000 0.443 62 V N 6.594 126.391 119.914 -0.196 0.000 2.435 62 V HA 0.443 4.561 4.120 -0.004 0.000 0.290 62 V C -0.478 175.437 176.094 -0.299 0.000 1.030 62 V CA -0.493 61.742 62.300 -0.108 0.000 0.881 62 V CB 1.456 33.239 31.823 -0.067 0.000 0.983 62 V HN 0.352 nan 8.190 nan 0.000 0.445 63 F N 3.590 123.578 119.950 0.063 0.000 2.480 63 F HA 0.669 5.194 4.527 -0.003 0.000 0.329 63 F C 0.439 176.291 175.800 0.086 0.000 1.091 63 F CA -0.300 57.681 58.000 -0.033 0.000 0.972 63 F CB 1.681 40.604 39.000 -0.128 0.000 1.150 63 F HN 0.498 nan 8.300 nan 0.000 0.467 64 N N -0.105 118.729 118.700 0.224 0.000 3.179 64 N HA 0.527 5.265 4.740 -0.004 0.000 0.250 64 N C -1.881 173.946 175.510 0.528 0.000 1.507 64 N CA -0.449 52.866 53.050 0.443 0.000 0.883 64 N CB 2.246 40.928 38.487 0.325 0.000 1.435 64 N HN 0.515 nan 8.380 nan 0.000 0.532 65 S N -0.331 115.747 115.700 0.630 0.000 2.570 65 S HA 0.801 5.269 4.470 -0.004 0.000 0.270 65 S C -1.348 173.443 174.600 0.318 0.000 1.149 65 S CA -0.865 57.631 58.200 0.493 0.000 0.837 65 S CB 2.620 66.102 63.200 0.471 0.000 1.124 65 S HN 0.769 nan 8.310 nan 0.000 0.465 66 R N 0.429 120.967 120.500 0.065 0.000 2.728 66 R HA 0.477 4.815 4.340 -0.004 0.000 0.259 66 R C -1.960 174.246 176.300 -0.156 0.000 1.057 66 R CA -0.902 55.096 56.100 -0.171 0.000 0.908 66 R CB 0.176 30.068 30.300 -0.680 0.000 1.259 66 R HN 0.501 nan 8.270 nan 0.000 0.472 67 L N 2.956 124.106 121.223 -0.122 0.000 2.464 67 L HA 0.181 4.519 4.340 -0.004 0.000 0.264 67 L C 1.920 178.713 176.870 -0.127 0.000 1.199 67 L CA -0.221 54.571 54.840 -0.080 0.000 0.818 67 L CB 0.526 42.555 42.059 -0.050 0.000 1.102 67 L HN 0.883 nan 8.230 nan 0.000 0.473 68 K N 1.233 121.586 120.400 -0.078 0.000 2.163 68 K HA -0.244 4.074 4.320 -0.004 0.000 0.210 68 K C 0.897 177.432 176.600 -0.109 0.000 1.048 68 K CA 2.130 58.369 56.287 -0.080 0.000 0.928 68 K CB 0.075 32.551 32.500 -0.040 0.000 0.716 68 K HN 0.628 nan 8.250 nan 0.000 0.459 69 N N -0.793 117.845 118.700 -0.104 0.000 2.160 69 N HA 0.078 4.816 4.740 -0.004 0.000 0.226 69 N C 0.138 175.573 175.510 -0.124 0.000 1.256 69 N CA 0.219 53.206 53.050 -0.106 0.000 0.890 69 N CB 1.327 39.775 38.487 -0.065 0.000 1.116 69 N HN 0.170 nan 8.380 nan 0.000 0.517 70 G N 0.318 109.030 108.800 -0.147 0.000 2.563 70 G HA2 0.583 4.540 3.960 -0.004 0.000 0.283 70 G HA3 0.583 4.540 3.960 -0.004 0.000 0.283 70 G C -0.169 174.601 174.900 -0.216 0.000 1.309 70 G CA -0.196 44.822 45.100 -0.138 0.000 1.022 70 G HN 0.147 nan 8.290 nan 0.000 0.501 71 A N -1.275 121.454 122.820 -0.152 0.000 2.264 71 A HA 0.601 4.919 4.320 -0.004 0.000 0.304 71 A C -0.839 176.652 177.584 -0.154 0.000 1.100 71 A CA -0.719 51.225 52.037 -0.154 0.000 0.839 71 A CB 0.423 19.411 19.000 -0.021 0.000 1.121 71 A HN 0.616 nan 8.150 nan 0.000 0.496 72 W N 0.807 122.114 121.300 0.011 0.000 2.303 72 W HA 0.428 5.086 4.660 -0.003 0.000 0.318 72 W C 1.138 177.688 176.519 0.053 0.000 1.362 72 W CA 0.634 57.992 57.345 0.021 0.000 1.234 72 W CB 0.589 30.049 29.460 -0.001 0.000 1.248 72 W HN 0.965 nan 8.180 nan 0.000 0.546 73 G N 4.424 113.426 108.800 0.337 0.000 2.525 73 G HA2 0.252 4.210 3.960 -0.004 0.000 0.276 73 G HA3 0.252 4.210 3.960 -0.004 0.000 0.276 73 G C -2.180 172.867 174.900 0.244 0.000 1.388 73 G CA -1.062 44.182 45.100 0.241 0.000 1.050 73 G HN 0.268 nan 8.290 nan 0.000 0.520 74 P HA 0.123 nan 4.420 nan 0.000 0.269 74 P C -0.679 176.750 177.300 0.215 0.000 1.209 74 P CA 0.209 63.412 63.100 0.171 0.000 0.776 74 P CB 0.901 32.678 31.700 0.130 0.000 0.876 75 E N 1.744 122.052 120.200 0.180 0.000 2.146 75 E HA 0.189 4.537 4.350 -0.004 0.000 0.282 75 E C -0.297 176.436 176.600 0.222 0.000 0.989 75 E CA -0.400 56.118 56.400 0.196 0.000 0.799 75 E CB 0.953 30.724 29.700 0.118 0.000 1.088 75 E HN 0.416 nan 8.360 nan 0.000 0.397 76 E N 3.641 124.035 120.200 0.323 0.000 2.109 76 E HA 0.280 4.628 4.350 -0.004 0.000 0.278 76 E C -0.409 176.414 176.600 0.373 0.000 0.954 76 E CA -0.312 56.283 56.400 0.326 0.000 0.779 76 E CB 1.294 31.239 29.700 0.408 0.000 1.093 76 E HN 0.199 nan 8.360 nan 0.000 0.401 77 R N 2.628 123.291 120.500 0.272 0.000 2.854 77 R HA 0.703 5.041 4.340 -0.004 0.000 0.271 77 R C -0.151 176.297 176.300 0.247 0.000 0.996 77 R CA -0.826 55.434 56.100 0.266 0.000 0.961 77 R CB 1.635 32.033 30.300 0.163 0.000 1.182 77 R HN 0.522 nan 8.270 nan 0.000 0.479 78 I N -2.413 118.314 120.570 0.262 0.000 3.006 78 I HA 0.553 4.721 4.170 -0.004 0.000 0.306 78 I C -2.863 173.353 176.117 0.165 0.000 1.250 78 I CA -3.194 58.235 61.300 0.215 0.000 0.996 78 I CB 2.546 40.714 38.000 0.280 0.000 1.261 78 I HN 0.271 nan 8.210 nan 0.000 0.442 79 P HA 0.044 nan 4.420 nan 0.000 0.269 79 P C -0.606 176.749 177.300 0.092 0.000 1.209 79 P CA 0.158 63.317 63.100 0.099 0.000 0.776 79 P CB 0.327 32.064 31.700 0.062 0.000 0.876 80 Y N 4.239 124.535 120.300 -0.007 0.000 2.269 80 Y HA 0.217 4.765 4.550 -0.004 0.000 0.294 80 Y C 1.039 176.928 175.900 -0.019 0.000 1.120 80 Y CA 0.680 58.766 58.100 -0.024 0.000 1.159 80 Y CB -0.709 37.769 38.460 0.030 0.000 1.024 80 Y HN 0.397 nan 8.280 nan 0.000 0.532 81 A N 2.054 124.810 122.820 -0.107 0.000 2.613 81 A HA -0.059 4.259 4.320 -0.004 0.000 0.230 81 A C 0.656 178.101 177.584 -0.232 0.000 1.051 81 A CA 0.513 52.443 52.037 -0.178 0.000 0.754 81 A CB -0.757 18.228 19.000 -0.025 0.000 0.979 81 A HN 0.700 nan 8.150 nan 0.000 0.510 82 E N 0.296 120.369 120.200 -0.213 0.000 2.165 82 E HA -0.282 4.066 4.350 -0.004 0.000 0.203 82 E C 0.063 176.596 176.600 -0.113 0.000 1.335 82 E CA 1.306 57.604 56.400 -0.170 0.000 0.708 82 E CB -1.063 28.517 29.700 -0.200 0.000 1.105 82 E HN 0.609 nan 8.360 nan 0.000 0.346 83 K N -0.192 120.051 120.400 -0.261 0.000 2.403 83 K HA 0.241 4.559 4.320 -0.004 0.000 0.199 83 K C 0.329 176.612 176.600 -0.528 0.000 1.199 83 K CA 0.605 56.619 56.287 -0.454 0.000 0.924 83 K CB 0.437 32.334 32.500 -1.005 0.000 1.137 83 K HN 0.198 nan 8.250 nan 0.000 0.510 84 F N 1.279 121.154 119.950 -0.125 0.000 2.425 84 F HA 0.428 4.953 4.527 -0.003 0.000 0.331 84 F C 0.674 176.323 175.800 -0.251 0.000 1.085 84 F CA -0.975 56.900 58.000 -0.208 0.000 1.028 84 F CB 1.361 40.223 39.000 -0.230 0.000 1.177 84 F HN -0.305 nan 8.300 nan 0.000 0.487 85 R N 4.559 124.965 120.500 -0.156 0.000 2.337 85 R HA 0.408 4.746 4.340 -0.004 0.000 0.319 85 R C -2.964 173.237 176.300 -0.166 0.000 0.954 85 R CA -1.913 54.096 56.100 -0.151 0.000 0.840 85 R CB 1.364 31.458 30.300 -0.343 0.000 1.164 85 R HN 0.300 nan 8.270 nan 0.000 0.472 86 P HA 0.177 nan 4.420 nan 0.000 0.274 86 P C -2.194 175.120 177.300 0.023 0.000 1.246 86 P CA -1.046 62.020 63.100 -0.056 0.000 0.795 86 P CB 1.078 32.808 31.700 0.049 0.000 1.006 87 P HA 0.106 nan 4.420 nan 0.000 0.251 87 P C -0.203 177.165 177.300 0.115 0.000 1.223 87 P CA 0.501 63.674 63.100 0.122 0.000 0.796 87 P CB 0.252 32.013 31.700 0.102 0.000 1.068 88 N N 2.020 120.749 118.700 0.048 0.000 3.012 88 N HA 0.216 4.953 4.740 -0.004 0.000 0.270 88 N C -2.547 172.945 175.510 -0.030 0.000 1.469 88 N CA -1.527 51.534 53.050 0.019 0.000 0.928 88 N CB 0.958 39.444 38.487 -0.003 0.000 1.219 88 N HN 0.229 nan 8.380 nan 0.000 0.492 89 P HA 0.053 nan 4.420 nan 0.000 0.272 89 P C -0.415 176.789 177.300 -0.161 0.000 1.230 89 P CA 0.041 63.109 63.100 -0.054 0.000 0.788 89 P CB 1.293 33.010 31.700 0.028 0.000 0.949 90 S N 0.479 116.146 115.700 -0.056 0.000 2.651 90 S HA 0.783 5.251 4.470 -0.004 0.000 0.279 90 S C -0.869 173.736 174.600 0.008 0.000 1.148 90 S CA -0.830 57.296 58.200 -0.123 0.000 0.837 90 S CB 1.193 64.327 63.200 -0.110 0.000 1.138 90 S HN 0.332 nan 8.310 nan 0.000 0.478 91 I N 1.168 121.664 120.570 -0.123 0.000 2.571 91 I HA 0.404 4.572 4.170 -0.004 0.000 0.289 91 I C -1.023 174.979 176.117 -0.193 0.000 1.115 91 I CA -0.405 60.823 61.300 -0.121 0.000 1.045 91 I CB 2.653 40.562 38.000 -0.152 0.000 1.238 91 I HN 0.677 nan 8.210 nan 0.000 0.424 92 T N 5.318 119.745 114.554 -0.212 0.000 2.812 92 T HA 0.559 4.906 4.350 -0.004 0.000 0.282 92 T C -0.446 174.159 174.700 -0.158 0.000 0.990 92 T CA -0.501 61.512 62.100 -0.145 0.000 0.960 92 T CB 1.992 70.791 68.868 -0.115 0.000 0.948 92 T HN 0.155 nan 8.240 nan 0.000 0.438 93 V N 4.978 124.850 119.914 -0.070 0.000 2.495 93 V HA 0.595 4.713 4.120 -0.004 0.000 0.298 93 V C -0.421 175.745 176.094 0.119 0.000 1.031 93 V CA -0.794 61.466 62.300 -0.067 0.000 0.871 93 V CB 1.635 33.297 31.823 -0.268 0.000 0.988 93 V HN 0.795 nan 8.190 nan 0.000 0.432 94 I N 3.221 123.830 120.570 0.065 0.000 2.498 94 I HA 0.385 4.553 4.170 -0.004 0.000 0.290 94 I C -0.834 175.215 176.117 -0.113 0.000 1.032 94 I CA -0.532 60.736 61.300 -0.054 0.000 1.073 94 I CB 2.227 40.076 38.000 -0.251 0.000 1.251 94 I HN 0.520 nan 8.210 nan 0.000 0.426 95 D N 5.461 125.723 120.400 -0.231 0.000 2.316 95 D HA 0.133 4.771 4.640 -0.004 0.000 0.245 95 D C 0.195 176.250 176.300 -0.408 0.000 1.171 95 D CA 0.060 53.896 54.000 -0.274 0.000 0.856 95 D CB 0.697 41.273 40.800 -0.373 0.000 1.090 95 D HN 0.487 nan 8.370 nan 0.000 0.476 96 H N 2.922 121.901 119.070 -0.151 0.000 2.507 96 H HA 0.208 4.762 4.556 -0.004 0.000 0.294 96 H C 1.561 176.808 175.328 -0.134 0.000 1.064 96 H CA 0.481 56.469 56.048 -0.101 0.000 1.138 96 H CB 0.824 30.573 29.762 -0.022 0.000 1.515 96 H HN 0.767 nan 8.280 nan 0.000 0.547 97 G N 2.173 110.898 108.800 -0.126 0.000 4.039 97 G HA2 -0.394 3.563 3.960 -0.004 0.000 0.220 97 G HA3 -0.394 3.563 3.960 -0.004 0.000 0.220 97 G C 1.176 175.993 174.900 -0.138 0.000 1.391 97 G CA 0.624 45.651 45.100 -0.122 0.000 0.920 97 G HN 0.528 nan 8.290 nan 0.000 0.599 98 D N 1.489 121.833 120.400 -0.092 0.000 2.360 98 D HA 0.177 4.814 4.640 -0.004 0.000 0.210 98 D C 1.121 177.361 176.300 -0.100 0.000 1.047 98 D CA 1.056 55.004 54.000 -0.087 0.000 0.854 98 D CB 0.116 40.882 40.800 -0.056 0.000 0.936 98 D HN 1.027 nan 8.370 nan 0.000 0.514 99 R N -1.683 118.746 120.500 -0.118 0.000 2.728 99 R HA 0.497 4.835 4.340 -0.004 0.000 0.274 99 R C -1.695 174.548 176.300 -0.095 0.000 1.032 99 R CA -0.891 55.169 56.100 -0.066 0.000 0.866 99 R CB 0.196 30.543 30.300 0.077 0.000 1.263 99 R HN -0.178 nan 8.270 nan 0.000 0.475 100 F N 0.646 120.706 119.950 0.183 0.000 2.425 100 F HA 0.390 4.915 4.527 -0.003 0.000 0.331 100 F C 0.431 176.277 175.800 0.077 0.000 1.085 100 F CA -0.556 57.505 58.000 0.102 0.000 1.028 100 F CB 2.093 41.115 39.000 0.036 0.000 1.177 100 F HN 0.416 nan 8.300 nan 0.000 0.487 101 Q N 2.998 122.922 119.800 0.207 0.000 2.322 101 Q HA 0.583 4.921 4.340 -0.004 0.000 0.265 101 Q C -1.714 174.168 176.000 -0.196 0.000 0.985 101 Q CA -0.784 54.947 55.803 -0.121 0.000 0.849 101 Q CB 1.344 30.114 28.738 0.054 0.000 1.274 101 Q HN 0.598 nan 8.270 nan 0.000 0.449 102 I N 3.744 124.099 120.570 -0.359 0.000 2.418 102 I HA 0.458 4.625 4.170 -0.004 0.000 0.287 102 I C -0.478 175.320 176.117 -0.532 0.000 1.008 102 I CA -0.283 60.788 61.300 -0.380 0.000 1.104 102 I CB 1.863 39.693 38.000 -0.283 0.000 1.264 102 I HN 0.515 nan 8.210 nan 0.000 0.438 103 R N 5.672 125.850 120.500 -0.536 0.000 2.621 103 R HA 0.712 5.050 4.340 -0.004 0.000 0.292 103 R C -1.286 174.661 176.300 -0.588 0.000 0.969 103 R CA -0.386 55.422 56.100 -0.485 0.000 0.887 103 R CB 1.272 31.421 30.300 -0.251 0.000 1.180 103 R HN 0.389 nan 8.270 nan 0.000 0.450 104 F N 0.697 120.571 119.950 -0.126 0.000 2.511 104 F HA 0.286 4.812 4.527 -0.003 0.000 0.340 104 F C 1.494 177.160 175.800 -0.225 0.000 1.094 104 F CA -0.564 57.315 58.000 -0.200 0.000 1.119 104 F CB 0.481 39.223 39.000 -0.430 0.000 1.775 104 F HN 0.507 nan 8.300 nan 0.000 0.536 105 D N -1.198 119.145 120.400 -0.095 0.000 2.162 105 D HA -0.052 4.586 4.640 -0.004 0.000 0.203 105 D C -0.291 175.741 176.300 -0.447 0.000 0.967 105 D CA 1.605 55.393 54.000 -0.354 0.000 0.840 105 D CB 0.036 40.495 40.800 -0.570 0.000 0.972 105 D HN 0.248 nan 8.370 nan 0.000 0.482 106 Y N -0.640 119.627 120.300 -0.054 0.000 2.630 106 Y HA 0.477 5.024 4.550 -0.004 0.000 0.337 106 Y C 1.216 177.097 175.900 -0.030 0.000 1.051 106 Y CA -0.744 57.324 58.100 -0.053 0.000 1.121 106 Y CB 1.817 40.226 38.460 -0.085 0.000 1.299 106 Y HN 0.056 nan 8.280 nan 0.000 0.498 107 G N 0.502 109.404 108.800 0.169 0.000 2.796 107 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.226 107 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.226 107 G C -0.365 174.580 174.900 0.074 0.000 1.381 107 G CA -0.559 44.598 45.100 0.095 0.000 0.867 107 G HN 0.966 nan 8.290 nan 0.000 0.552 108 T N -1.358 113.237 114.554 0.067 0.000 2.849 108 T HA 0.661 5.009 4.350 -0.004 0.000 0.284 108 T C 0.949 175.672 174.700 0.038 0.000 1.004 108 T CA 0.371 62.507 62.100 0.061 0.000 1.021 108 T CB 1.338 70.253 68.868 0.079 0.000 1.013 108 T HN 1.292 nan 8.240 nan 0.000 0.527 109 S N 0.416 116.110 115.700 -0.010 0.000 2.589 109 S HA 0.400 4.868 4.470 -0.004 0.000 0.265 109 S C -0.023 174.455 174.600 -0.204 0.000 1.342 109 S CA -0.574 57.513 58.200 -0.187 0.000 1.005 109 S CB -0.082 62.887 63.200 -0.385 0.000 0.909 109 S HN 0.553 nan 8.310 nan 0.000 0.555 110 I N 1.491 121.847 120.570 -0.357 0.000 2.404 110 I HA 0.356 4.523 4.170 -0.004 0.000 0.293 110 I C -1.000 174.827 176.117 -0.483 0.000 0.992 110 I CA -0.275 60.846 61.300 -0.298 0.000 1.149 110 I CB 0.827 38.589 38.000 -0.396 0.000 1.315 110 I HN 0.465 nan 8.210 nan 0.000 0.446 111 Y N 5.587 125.836 120.300 -0.085 0.000 2.352 111 Y HA 0.479 5.027 4.550 -0.003 0.000 0.339 111 Y C -0.835 175.086 175.900 0.036 0.000 0.992 111 Y CA -0.608 57.485 58.100 -0.013 0.000 1.100 111 Y CB 1.405 39.851 38.460 -0.023 0.000 1.192 111 Y HN 0.439 nan 8.280 nan 0.000 0.458 112 Y N 3.472 123.813 120.300 0.069 0.000 2.363 112 Y HA 0.419 4.967 4.550 -0.003 0.000 0.325 112 Y C -0.804 175.188 175.900 0.154 0.000 0.984 112 Y CA -1.363 56.789 58.100 0.087 0.000 1.248 112 Y CB 0.468 38.977 38.460 0.082 0.000 1.116 112 Y HN 0.642 nan 8.280 nan 0.000 0.470 113 N N 4.982 123.586 118.700 -0.161 0.000 2.458 113 N HA 0.040 4.778 4.740 -0.004 0.000 0.258 113 N C -0.746 174.664 175.510 -0.167 0.000 1.219 113 N CA 0.259 53.225 53.050 -0.138 0.000 0.902 113 N CB 0.570 38.969 38.487 -0.147 0.000 1.076 113 N HN 0.517 nan 8.380 nan 0.000 0.455 114 K N 1.996 122.375 120.400 -0.034 0.000 2.436 114 K HA 0.062 4.380 4.320 -0.004 0.000 0.275 114 K C 0.680 177.313 176.600 0.055 0.000 0.999 114 K CA 0.289 56.623 56.287 0.079 0.000 0.980 114 K CB 0.916 33.402 32.500 -0.024 0.000 0.919 114 K HN 0.508 nan 8.250 nan 0.000 0.484 115 R N 1.519 122.114 120.500 0.159 0.000 2.373 115 R HA 0.267 4.605 4.340 -0.004 0.000 0.221 115 R C 0.140 176.516 176.300 0.128 0.000 0.893 115 R CA 0.153 56.325 56.100 0.119 0.000 1.049 115 R CB 0.496 30.893 30.300 0.162 0.000 1.119 115 R HN 0.475 nan 8.270 nan 0.000 0.535 116 I N 2.551 123.219 120.570 0.164 0.000 2.468 116 I HA 0.127 4.295 4.170 -0.004 0.000 0.285 116 I C -0.279 175.912 176.117 0.125 0.000 1.039 116 I CA -0.875 60.507 61.300 0.136 0.000 1.074 116 I CB 2.055 40.149 38.000 0.156 0.000 1.228 116 I HN -0.032 nan 8.210 nan 0.000 0.436 117 K N 5.782 126.232 120.400 0.082 0.000 2.199 117 K HA 0.350 4.667 4.320 -0.004 0.000 0.226 117 K C -0.589 176.056 176.600 0.075 0.000 1.237 117 K CA 0.041 56.366 56.287 0.064 0.000 1.170 117 K CB 0.085 32.608 32.500 0.038 0.000 1.418 117 K HN 0.576 nan 8.250 nan 0.000 0.255 118 E N 1.363 121.629 120.200 0.109 0.000 2.390 118 E HA 0.263 4.611 4.350 -0.004 0.000 0.277 118 E C -1.201 175.496 176.600 0.163 0.000 0.939 118 E CA -1.151 55.320 56.400 0.119 0.000 0.769 118 E CB 1.561 31.335 29.700 0.123 0.000 1.251 118 E HN 0.364 nan 8.360 nan 0.000 0.450 119 N N 0.752 119.544 118.700 0.152 0.000 2.456 119 N HA 0.366 5.104 4.740 -0.004 0.000 0.288 119 N C -0.731 174.923 175.510 0.239 0.000 1.059 119 N CA -0.301 52.869 53.050 0.200 0.000 0.946 119 N CB 1.622 40.195 38.487 0.143 0.000 1.150 119 N HN 0.529 nan 8.380 nan 0.000 0.479 120 A N 0.960 123.989 122.820 0.348 0.000 2.462 120 A HA 0.475 4.793 4.320 -0.004 0.000 0.243 120 A C 0.816 178.537 177.584 0.228 0.000 1.076 120 A CA 0.131 52.354 52.037 0.310 0.000 0.773 120 A CB 0.191 19.442 19.000 0.419 0.000 1.010 120 A HN 0.764 nan 8.150 nan 0.000 0.493 121 A N 1.101 124.002 122.820 0.135 0.000 2.358 121 A HA 0.663 4.981 4.320 -0.004 0.000 0.223 121 A C 0.750 178.342 177.584 0.014 0.000 1.218 121 A CA 0.996 53.084 52.037 0.085 0.000 0.942 121 A CB -0.046 18.997 19.000 0.072 0.000 1.005 121 A HN 2.244 nan 8.150 nan 0.000 0.514 122 A N -0.520 122.286 122.820 -0.024 0.000 2.612 122 A HA 0.716 5.034 4.320 -0.004 0.000 0.293 122 A C -1.506 175.947 177.584 -0.218 0.000 1.075 122 A CA -0.392 51.575 52.037 -0.116 0.000 0.680 122 A CB 0.707 19.670 19.000 -0.062 0.000 1.279 122 A HN 0.255 nan 8.150 nan 0.000 0.411 123 I N 0.909 121.291 120.570 -0.314 0.000 2.466 123 I HA 0.630 4.798 4.170 -0.004 0.000 0.289 123 I C 0.372 176.367 176.117 -0.204 0.000 1.026 123 I CA -0.562 60.466 61.300 -0.454 0.000 1.078 123 I CB 1.998 39.578 38.000 -0.701 0.000 1.249 123 I HN 0.826 nan 8.210 nan 0.000 0.429 124 A N 5.466 128.216 122.820 -0.117 0.000 2.330 124 A HA 0.791 5.109 4.320 -0.004 0.000 0.329 124 A C -1.708 175.924 177.584 0.081 0.000 1.135 124 A CA -0.398 51.642 52.037 0.005 0.000 0.817 124 A CB 1.487 20.496 19.000 0.015 0.000 1.269 124 A HN 0.620 nan 8.150 nan 0.000 0.469 125 Y N 2.173 122.403 120.300 -0.117 0.000 2.361 125 Y HA 0.519 5.067 4.550 -0.004 0.000 0.328 125 Y C -1.464 174.290 175.900 -0.244 0.000 1.044 125 Y CA -2.027 55.883 58.100 -0.318 0.000 1.085 125 Y CB 1.417 39.746 38.460 -0.218 0.000 1.194 125 Y HN 0.681 nan 8.280 nan 0.000 0.438 126 N N 4.030 122.596 118.700 -0.222 0.000 2.229 126 N HA 0.890 5.628 4.740 -0.004 0.000 0.298 126 N C -1.651 173.677 175.510 -0.302 0.000 1.114 126 N CA -0.454 52.438 53.050 -0.264 0.000 0.776 126 N CB 2.216 40.635 38.487 -0.114 0.000 1.501 126 N HN 0.810 nan 8.380 nan 0.000 0.474 127 A N 0.386 123.027 122.820 -0.298 0.000 2.594 127 A HA 0.246 4.564 4.320 -0.004 0.000 0.301 127 A C 0.040 177.497 177.584 -0.211 0.000 1.022 127 A CA -0.508 51.379 52.037 -0.250 0.000 0.738 127 A CB 0.604 19.432 19.000 -0.287 0.000 1.263 127 A HN 0.623 nan 8.150 nan 0.000 0.409 128 E N 0.257 120.360 120.200 -0.163 0.000 2.122 128 E HA -0.063 4.284 4.350 -0.004 0.000 0.190 128 E C 0.134 176.652 176.600 -0.137 0.000 0.977 128 E CA 1.045 57.366 56.400 -0.132 0.000 0.820 128 E CB 0.178 29.814 29.700 -0.107 0.000 0.770 128 E HN 0.515 nan 8.360 nan 0.000 0.462 129 N N 0.322 118.930 118.700 -0.154 0.000 2.707 129 N HA 0.030 4.768 4.740 -0.004 0.000 0.249 129 N C -1.521 173.874 175.510 -0.193 0.000 1.299 129 N CA -0.056 52.902 53.050 -0.153 0.000 0.769 129 N CB 1.284 39.689 38.487 -0.138 0.000 1.236 129 N HN -0.161 nan 8.380 nan 0.000 0.524 130 S N 1.891 117.475 115.700 -0.193 0.000 2.560 130 S HA 0.090 4.558 4.470 -0.004 0.000 0.284 130 S C 1.296 175.725 174.600 -0.286 0.000 1.327 130 S CA -0.326 57.749 58.200 -0.209 0.000 1.055 130 S CB 0.341 63.481 63.200 -0.100 0.000 0.868 130 S HN 0.481 nan 8.310 nan 0.000 0.506 131 L N 4.647 125.561 121.223 -0.514 0.000 2.291 131 L HA 0.289 4.626 4.340 -0.004 0.000 0.214 131 L C 0.311 176.813 176.870 -0.612 0.000 1.120 131 L CA 1.253 55.625 54.840 -0.779 0.000 0.799 131 L CB -0.801 40.556 42.059 -1.169 0.000 0.925 131 L HN 0.618 nan 8.230 nan 0.000 0.446 132 F N -1.966 117.995 119.950 0.019 0.000 2.585 132 F HA 0.429 4.954 4.527 -0.003 0.000 0.350 132 F C 1.142 177.011 175.800 0.116 0.000 1.074 132 F CA -1.245 56.811 58.000 0.093 0.000 1.032 132 F CB 0.711 39.789 39.000 0.130 0.000 1.330 132 F HN -0.285 nan 8.300 nan 0.000 0.495 133 S N -0.368 115.535 115.700 0.338 0.000 2.614 133 S HA 0.389 4.857 4.470 -0.004 0.000 0.265 133 S C -0.421 174.315 174.600 0.226 0.000 1.303 133 S CA -0.665 57.651 58.200 0.193 0.000 1.000 133 S CB 1.484 64.751 63.200 0.112 0.000 0.935 133 S HN 0.543 nan 8.310 nan 0.000 0.551 134 S N 2.334 118.099 115.700 0.109 0.000 2.707 134 S HA 0.597 5.065 4.470 -0.004 0.000 0.312 134 S C -2.384 172.108 174.600 -0.180 0.000 1.116 134 S CA -1.308 56.926 58.200 0.058 0.000 1.078 134 S CB 0.571 63.815 63.200 0.074 0.000 0.997 134 S HN 0.773 nan 8.310 nan 0.000 0.477 135 P HA 0.528 nan 4.420 nan 0.000 0.297 135 P C -0.690 176.559 177.300 -0.084 0.000 1.307 135 P CA -0.596 62.259 63.100 -0.407 0.000 0.773 135 P CB 0.646 31.747 31.700 -1.000 0.000 1.265 136 V N -4.090 115.819 119.914 -0.009 0.000 2.732 136 V HA 0.549 4.666 4.120 -0.004 0.000 0.310 136 V C 0.107 176.190 176.094 -0.017 0.000 1.053 136 V CA -0.580 61.698 62.300 -0.037 0.000 0.957 136 V CB 0.944 32.684 31.823 -0.139 0.000 1.018 136 V HN 0.478 nan 8.190 nan 0.000 0.452 137 T N 2.889 117.428 114.554 -0.025 0.000 2.817 137 T HA 0.586 4.934 4.350 -0.004 0.000 0.293 137 T C -0.310 174.334 174.700 -0.093 0.000 0.964 137 T CA -0.118 61.960 62.100 -0.035 0.000 1.085 137 T CB 1.119 69.979 68.868 -0.015 0.000 0.921 137 T HN 0.711 nan 8.240 nan 0.000 0.502 138 V N 4.363 124.223 119.914 -0.090 0.000 2.482 138 V HA 0.343 4.461 4.120 -0.004 0.000 0.295 138 V C -0.500 175.592 176.094 -0.002 0.000 1.026 138 V CA -0.966 61.298 62.300 -0.061 0.000 0.856 138 V CB 1.858 33.641 31.823 -0.065 0.000 1.001 138 V HN 0.856 nan 8.190 nan 0.000 0.424 139 D N 3.732 124.118 120.400 -0.023 0.000 2.349 139 D HA 0.461 5.099 4.640 -0.004 0.000 0.232 139 D C -0.767 175.495 176.300 -0.063 0.000 1.071 139 D CA -0.114 53.842 54.000 -0.074 0.000 0.832 139 D CB 2.753 43.496 40.800 -0.096 0.000 1.086 139 D HN 0.279 nan 8.370 nan 0.000 0.504 140 V N 4.232 124.122 119.914 -0.040 0.000 2.417 140 V HA 0.240 4.358 4.120 -0.004 0.000 0.291 140 V C 0.089 176.137 176.094 -0.077 0.000 1.024 140 V CA -0.680 61.675 62.300 0.092 0.000 0.861 140 V CB 1.613 33.597 31.823 0.269 0.000 0.985 140 V HN 0.496 nan 8.190 nan 0.000 0.436 141 H N 3.009 122.170 119.070 0.152 0.000 2.573 141 H HA 0.359 4.912 4.556 -0.004 0.000 0.351 141 H C 0.971 176.330 175.328 0.051 0.000 1.163 141 H CA -0.218 55.878 56.048 0.081 0.000 1.205 141 H CB 2.367 32.155 29.762 0.043 0.000 1.605 141 H HN 0.715 nan 8.280 nan 0.000 0.525 142 G N 1.601 110.488 108.800 0.145 0.000 2.572 142 G HA2 0.126 4.084 3.960 -0.004 0.000 0.216 142 G HA3 0.126 4.084 3.960 -0.004 0.000 0.216 142 G C 0.451 175.360 174.900 0.015 0.000 1.133 142 G CA 0.325 45.459 45.100 0.056 0.000 0.791 142 G HN 0.528 nan 8.290 nan 0.000 0.538 143 L N -3.213 118.037 121.223 0.045 0.000 2.622 143 L HA 0.546 4.883 4.340 -0.004 0.000 0.258 143 L C -0.938 175.911 176.870 -0.035 0.000 0.996 143 L CA -1.439 53.394 54.840 -0.011 0.000 0.858 143 L CB 1.435 43.487 42.059 -0.012 0.000 1.449 143 L HN -0.201 nan 8.230 nan 0.000 0.411 144 L N 4.058 125.236 121.223 -0.075 0.000 2.584 144 L HA 0.284 4.621 4.340 -0.004 0.000 0.272 144 L C -1.884 174.914 176.870 -0.120 0.000 1.195 144 L CA -0.279 54.486 54.840 -0.125 0.000 0.920 144 L CB 0.106 42.117 42.059 -0.080 0.000 1.173 144 L HN 0.687 nan 8.230 nan 0.000 0.489 145 P HA 0.369 nan 4.420 nan 0.000 0.276 145 P C -2.704 174.549 177.300 -0.079 0.000 1.261 145 P CA -1.658 61.371 63.100 -0.117 0.000 0.800 145 P CB -0.300 31.307 31.700 -0.155 0.000 1.066 146 P HA 0.122 nan 4.420 nan 0.000 0.266 146 P C -0.497 176.782 177.300 -0.035 0.000 1.195 146 P CA 0.572 63.655 63.100 -0.029 0.000 0.768 146 P CB 0.219 31.910 31.700 -0.014 0.000 0.838 147 L N 5.020 126.225 121.223 -0.031 0.000 2.322 147 L HA 0.492 4.830 4.340 -0.004 0.000 0.279 147 L C -1.451 175.407 176.870 -0.020 0.000 1.036 147 L CA -1.988 52.834 54.840 -0.030 0.000 0.807 147 L CB 0.706 42.747 42.059 -0.030 0.000 1.226 147 L HN 0.327 nan 8.230 nan 0.000 0.433 148 P HA 0.281 nan 4.420 nan 0.000 0.274 148 P C -2.252 175.041 177.300 -0.011 0.000 1.246 148 P CA -1.251 61.842 63.100 -0.011 0.000 0.795 148 P CB 0.295 31.988 31.700 -0.010 0.000 1.006 149 P HA -0.053 nan 4.420 nan 0.000 0.217 149 P C -0.576 176.720 177.300 -0.007 0.000 1.148 149 P CA 1.664 64.760 63.100 -0.007 0.000 0.828 149 P CB -0.026 31.671 31.700 -0.005 0.000 0.783 150 A N 0.000 122.816 122.820 -0.007 0.000 2.254 150 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 150 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 150 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486