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 3kmo_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASSLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIVTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.089 177.300 -0.352 0.000 1.155 2 P CA 0.000 62.879 63.100 -0.369 0.000 0.800 2 P CB 0.000 31.584 31.700 -0.194 0.000 0.726 3 Y N 0.359 120.617 120.300 -0.070 0.000 2.331 3 Y HA 0.675 5.226 4.550 0.001 0.000 0.338 3 Y C 0.629 176.420 175.900 -0.182 0.000 0.992 3 Y CA -0.287 57.686 58.100 -0.212 0.000 1.121 3 Y CB 2.194 40.645 38.460 -0.016 0.000 1.184 3 Y HN 0.143 nan 8.280 nan 0.000 0.469 4 T N 3.113 117.510 114.554 -0.262 0.000 2.881 4 T HA 0.476 4.827 4.350 0.001 0.000 0.290 4 T C -0.982 173.604 174.700 -0.190 0.000 1.000 4 T CA -0.684 61.349 62.100 -0.111 0.000 0.978 4 T CB 1.387 70.198 68.868 -0.096 0.000 0.997 4 T HN 0.245 nan 8.240 nan 0.000 0.443 5 V N 3.845 123.812 119.914 0.087 0.000 2.347 5 V HA 0.386 4.507 4.120 0.001 0.000 0.280 5 V C -0.187 175.985 176.094 0.130 0.000 1.021 5 V CA -0.638 61.756 62.300 0.156 0.000 0.847 5 V CB 1.458 33.439 31.823 0.263 0.000 0.990 5 V HN 0.744 nan 8.190 nan 0.000 0.444 6 V N 6.780 126.745 119.914 0.085 0.000 2.328 6 V HA 0.532 4.653 4.120 0.001 0.000 0.278 6 V C -0.658 175.491 176.094 0.092 0.000 1.021 6 V CA -0.408 61.930 62.300 0.064 0.000 0.838 6 V CB 0.826 32.667 31.823 0.029 0.000 0.999 6 V HN 0.757 nan 8.190 nan 0.000 0.447 7 Y N 4.336 124.560 120.300 -0.126 0.000 2.744 7 Y HA 0.651 5.201 4.550 -0.000 0.000 0.330 7 Y C -0.623 175.104 175.900 -0.287 0.000 1.263 7 Y CA -2.150 55.806 58.100 -0.241 0.000 1.065 7 Y CB 1.565 39.997 38.460 -0.047 0.000 1.306 7 Y HN 0.455 nan 8.280 nan 0.000 0.459 8 F N 3.547 123.117 119.950 -0.634 0.000 2.440 8 F HA 0.352 4.880 4.527 0.001 0.000 0.323 8 F C -1.691 173.944 175.800 -0.275 0.000 1.192 8 F CA -1.822 55.868 58.000 -0.516 0.000 1.252 8 F CB -0.025 38.550 39.000 -0.709 0.000 1.214 8 F HN 0.167 nan 8.300 nan 0.000 0.578 9 P HA 0.189 nan 4.420 nan 0.000 0.244 9 P C -0.864 176.449 177.300 0.022 0.000 1.769 9 P CA 0.411 63.539 63.100 0.047 0.000 1.102 9 P CB 0.487 32.208 31.700 0.035 0.000 1.937 10 V N 3.480 123.431 119.914 0.061 0.000 3.147 10 V HA 0.221 4.342 4.120 0.001 0.000 0.299 10 V C 1.437 177.655 176.094 0.206 0.000 1.302 10 V CA -0.664 61.673 62.300 0.063 0.000 1.015 10 V CB 2.784 34.588 31.823 -0.030 0.000 1.086 10 V HN 0.187 nan 8.190 nan 0.000 0.437 11 R N 2.120 122.700 120.500 0.132 0.000 2.057 11 R HA 0.171 4.512 4.340 0.001 0.000 0.229 11 R C 1.641 178.086 176.300 0.243 0.000 1.136 11 R CA 1.040 57.228 56.100 0.148 0.000 0.952 11 R CB -0.462 29.833 30.300 -0.008 0.000 0.848 11 R HN 1.099 nan 8.270 nan 0.000 0.430 12 G N 1.767 110.704 108.800 0.229 0.000 2.627 12 G HA2 -0.412 3.548 3.960 0.001 0.000 0.400 12 G HA3 -0.412 3.548 3.960 0.001 0.000 0.400 12 G C 0.545 175.527 174.900 0.136 0.000 1.334 12 G CA 1.075 46.328 45.100 0.255 0.000 0.960 12 G HN 0.412 nan 8.290 nan 0.000 0.533 13 R N -0.706 119.854 120.500 0.100 0.000 2.339 13 R HA 0.126 4.466 4.340 0.001 0.000 0.199 13 R C 1.864 177.995 176.300 -0.282 0.000 1.018 13 R CA 0.843 56.890 56.100 -0.087 0.000 1.036 13 R CB -0.413 29.860 30.300 -0.044 0.000 0.899 13 R HN 0.391 nan 8.270 nan 0.000 0.473 14 C N -1.140 117.951 119.300 -0.347 0.000 3.065 14 C HA 0.309 4.769 4.460 0.001 0.000 0.285 14 C C 2.543 177.474 174.990 -0.098 0.000 1.257 14 C CA -0.215 58.620 59.018 -0.305 0.000 1.691 14 C CB 0.068 27.574 27.740 -0.390 0.000 2.089 14 C HN 0.534 nan 8.230 nan 0.000 0.630 15 A N 1.640 124.471 122.820 0.018 0.000 1.903 15 A HA -0.149 4.172 4.320 0.001 0.000 0.219 15 A C 2.326 179.954 177.584 0.074 0.000 1.191 15 A CA 2.566 54.686 52.037 0.140 0.000 0.638 15 A CB -0.880 18.216 19.000 0.160 0.000 0.823 15 A HN 0.596 nan 8.150 nan 0.000 0.451 16 A N -0.210 122.603 122.820 -0.011 0.000 1.872 16 A HA 0.120 4.441 4.320 0.001 0.000 0.214 16 A C 2.116 179.593 177.584 -0.178 0.000 1.187 16 A CA 1.571 53.592 52.037 -0.027 0.000 0.614 16 A CB -0.729 18.274 19.000 0.005 0.000 0.826 16 A HN 1.109 nan 8.150 nan 0.000 0.442 17 L N -1.356 119.705 121.223 -0.269 0.000 2.141 17 L HA 0.022 4.363 4.340 0.001 0.000 0.209 17 L C 2.074 178.564 176.870 -0.634 0.000 1.094 17 L CA 1.888 56.458 54.840 -0.451 0.000 0.763 17 L CB -0.769 40.999 42.059 -0.485 0.000 0.908 17 L HN 0.188 nan 8.230 nan 0.000 0.437 18 R N -0.172 120.002 120.500 -0.543 0.000 2.066 18 R HA -0.004 4.336 4.340 0.001 0.000 0.232 18 R C 2.311 178.096 176.300 -0.858 0.000 1.131 18 R CA 2.071 57.708 56.100 -0.771 0.000 0.955 18 R CB -0.559 29.648 30.300 -0.155 0.000 0.851 18 R HN 0.400 nan 8.270 nan 0.000 0.432 19 M N 0.564 119.850 119.600 -0.524 0.000 2.106 19 M HA -0.218 4.262 4.480 0.001 0.000 0.259 19 M C 2.415 178.290 176.300 -0.707 0.000 1.068 19 M CA 1.605 56.613 55.300 -0.487 0.000 1.100 19 M CB -0.475 32.082 32.600 -0.072 0.000 1.351 19 M HN 0.236 nan 8.290 nan 0.000 0.404 20 L N 0.706 121.356 121.223 -0.955 0.000 1.989 20 L HA -0.256 4.085 4.340 0.001 0.000 0.211 20 L C 2.297 178.667 176.870 -0.833 0.000 1.071 20 L CA 1.569 55.596 54.840 -1.356 0.000 0.749 20 L CB -0.243 41.213 42.059 -1.005 0.000 0.890 20 L HN 0.275 nan 8.230 nan 0.000 0.431 21 L N -0.469 120.284 121.223 -0.783 0.000 2.046 21 L HA -0.201 4.140 4.340 0.001 0.000 0.208 21 L C 2.812 179.520 176.870 -0.269 0.000 1.077 21 L CA 1.132 55.603 54.840 -0.615 0.000 0.747 21 L CB -0.799 40.649 42.059 -1.018 0.000 0.896 21 L HN 0.387 nan 8.230 nan 0.000 0.432 22 A N -0.241 122.397 122.820 -0.305 0.000 1.902 22 A HA -0.278 4.042 4.320 0.001 0.000 0.217 22 A C 1.970 179.502 177.584 -0.087 0.000 1.181 22 A CA 2.175 54.154 52.037 -0.096 0.000 0.623 22 A CB -0.548 18.201 19.000 -0.418 0.000 0.818 22 A HN 0.431 nan 8.150 nan 0.000 0.443 23 D N -1.443 118.848 120.400 -0.182 0.000 2.289 23 D HA -0.051 4.589 4.640 0.001 0.000 0.207 23 D C 1.693 177.967 176.300 -0.045 0.000 0.966 23 D CA 0.625 54.588 54.000 -0.062 0.000 0.868 23 D CB 0.031 40.851 40.800 0.032 0.000 0.943 23 D HN 0.264 nan 8.370 nan 0.000 0.514 24 Q N -0.342 119.387 119.800 -0.117 0.000 2.403 24 Q HA 0.215 4.555 4.340 0.001 0.000 0.203 24 Q C 1.162 177.153 176.000 -0.014 0.000 0.932 24 Q CA 0.643 56.407 55.803 -0.064 0.000 0.945 24 Q CB 0.629 29.303 28.738 -0.107 0.000 1.045 24 Q HN 0.356 nan 8.270 nan 0.000 0.511 25 G N 1.364 110.167 108.800 0.004 0.000 2.176 25 G HA2 -0.220 3.741 3.960 0.001 0.000 0.252 25 G HA3 -0.220 3.741 3.960 0.001 0.000 0.252 25 G C 0.000 174.948 174.900 0.079 0.000 1.024 25 G CA -0.008 45.119 45.100 0.045 0.000 0.755 25 G HN 0.177 nan 8.290 nan 0.000 0.507 26 Q N -0.007 119.857 119.800 0.107 0.000 2.227 26 Q HA 0.637 4.977 4.340 0.001 0.000 0.245 26 Q C 0.419 176.594 176.000 0.292 0.000 0.926 26 Q CA -0.192 55.726 55.803 0.192 0.000 0.895 26 Q CB 1.609 30.436 28.738 0.148 0.000 1.230 26 Q HN 0.268 nan 8.270 nan 0.000 0.450 27 S N 0.971 116.844 115.700 0.287 0.000 2.672 27 S HA 0.706 5.176 4.470 0.001 0.000 0.276 27 S C -0.764 174.128 174.600 0.488 0.000 1.207 27 S CA -0.644 57.699 58.200 0.239 0.000 1.002 27 S CB 0.616 63.882 63.200 0.110 0.000 0.998 27 S HN 0.566 nan 8.310 nan 0.000 0.542 28 W N 1.146 122.497 121.300 0.085 0.000 3.146 28 W HA 0.667 5.328 4.660 0.001 0.000 0.319 28 W C -1.476 175.075 176.519 0.055 0.000 1.258 28 W CA -1.019 56.382 57.345 0.093 0.000 1.189 28 W CB 0.558 30.071 29.460 0.089 0.000 1.412 28 W HN 0.578 nan 8.180 nan 0.000 0.567 29 K N 1.553 122.040 120.400 0.146 0.000 2.130 29 K HA 0.347 4.667 4.320 0.001 0.000 0.268 29 K C -0.618 176.071 176.600 0.147 0.000 0.983 29 K CA -0.369 55.938 56.287 0.033 0.000 0.893 29 K CB 1.345 33.863 32.500 0.030 0.000 1.066 29 K HN 0.496 nan 8.250 nan 0.000 0.450 30 E N 3.198 123.445 120.200 0.079 0.000 2.073 30 E HA 0.094 4.445 4.350 0.001 0.000 0.269 30 E C -1.163 175.493 176.600 0.092 0.000 0.917 30 E CA -0.558 55.934 56.400 0.153 0.000 0.757 30 E CB 1.661 31.453 29.700 0.153 0.000 1.111 30 E HN 0.500 nan 8.360 nan 0.000 0.410 31 E N 1.855 122.109 120.200 0.089 0.000 2.152 31 E HA 0.190 4.541 4.350 0.001 0.000 0.285 31 E C -0.981 175.655 176.600 0.060 0.000 1.043 31 E CA -0.421 56.013 56.400 0.057 0.000 0.839 31 E CB 0.981 30.705 29.700 0.041 0.000 1.069 31 E HN 0.097 nan 8.360 nan 0.000 0.399 32 V N 5.501 125.445 119.914 0.049 0.000 2.370 32 V HA 0.266 4.387 4.120 0.001 0.000 0.279 32 V C -0.339 175.768 176.094 0.022 0.000 1.029 32 V CA -0.764 61.560 62.300 0.041 0.000 0.870 32 V CB 1.587 33.440 31.823 0.050 0.000 0.984 32 V HN 0.447 nan 8.190 nan 0.000 0.451 33 V N 4.966 124.862 119.914 -0.030 0.000 2.407 33 V HA 0.465 4.586 4.120 0.001 0.000 0.278 33 V C 0.561 176.713 176.094 0.096 0.000 1.037 33 V CA -0.460 61.836 62.300 -0.007 0.000 0.900 33 V CB 1.659 33.383 31.823 -0.165 0.000 0.983 33 V HN 1.001 nan 8.190 nan 0.000 0.459 34 T N 1.398 116.046 114.554 0.157 0.000 2.927 34 T HA 0.458 4.809 4.350 0.001 0.000 0.281 34 T C 1.203 176.055 174.700 0.252 0.000 0.998 34 T CA -0.617 61.586 62.100 0.173 0.000 1.019 34 T CB 1.701 70.634 68.868 0.109 0.000 1.061 34 T HN 0.143 nan 8.240 nan 0.000 0.518 35 V N 0.797 120.811 119.914 0.166 0.000 2.332 35 V HA -0.176 3.944 4.120 0.001 0.000 0.248 35 V C 2.844 179.059 176.094 0.202 0.000 1.055 35 V CA 2.230 64.622 62.300 0.153 0.000 1.038 35 V CB -0.937 30.892 31.823 0.010 0.000 0.651 35 V HN 1.045 nan 8.190 nan 0.000 0.450 36 E N 0.103 120.385 120.200 0.136 0.000 2.058 36 E HA -0.242 4.109 4.350 0.001 0.000 0.194 36 E C 2.232 178.919 176.600 0.145 0.000 0.997 36 E CA 2.105 58.575 56.400 0.116 0.000 0.801 36 E CB -0.109 29.636 29.700 0.075 0.000 0.746 36 E HN 0.714 nan 8.360 nan 0.000 0.450 37 T N 0.512 115.172 114.554 0.176 0.000 2.777 37 T HA -0.170 4.180 4.350 0.001 0.000 0.266 37 T C 1.362 176.208 174.700 0.244 0.000 1.040 37 T CA 1.000 63.206 62.100 0.175 0.000 1.141 37 T CB -0.591 68.379 68.868 0.171 0.000 0.868 37 T HN 0.419 nan 8.240 nan 0.000 0.444 38 W N 2.013 123.380 121.300 0.112 0.000 2.333 38 W HA -0.216 4.445 4.660 0.001 0.000 0.316 38 W C 2.097 178.674 176.519 0.097 0.000 1.215 38 W CA 1.291 58.723 57.345 0.144 0.000 1.278 38 W CB -0.224 29.406 29.460 0.283 0.000 1.154 38 W HN 0.326 nan 8.180 nan 0.000 0.486 39 Q N -0.103 119.812 119.800 0.191 0.000 2.368 39 Q HA -0.243 4.098 4.340 0.001 0.000 0.210 39 Q C 2.071 178.056 176.000 -0.025 0.000 0.982 39 Q CA 1.316 57.140 55.803 0.035 0.000 0.884 39 Q CB -0.303 28.485 28.738 0.084 0.000 0.933 39 Q HN 0.277 nan 8.270 nan 0.000 0.460 40 E N -0.427 119.770 120.200 -0.005 0.000 2.072 40 E HA -0.160 4.191 4.350 0.001 0.000 0.191 40 E C 1.335 177.890 176.600 -0.075 0.000 0.985 40 E CA 1.507 57.894 56.400 -0.020 0.000 0.801 40 E CB 0.125 29.832 29.700 0.011 0.000 0.750 40 E HN 0.429 nan 8.360 nan 0.000 0.452 41 G N -0.564 108.147 108.800 -0.148 0.000 2.278 41 G HA2 -0.243 3.717 3.960 0.001 0.000 0.210 41 G HA3 -0.243 3.717 3.960 0.001 0.000 0.210 41 G C 1.384 176.161 174.900 -0.204 0.000 1.000 41 G CA 0.651 45.618 45.100 -0.220 0.000 0.635 41 G HN 0.301 nan 8.290 nan 0.000 0.495 42 S N 0.091 115.718 115.700 -0.121 0.000 2.368 42 S HA 0.012 4.483 4.470 0.001 0.000 0.224 42 S C 2.163 176.719 174.600 -0.073 0.000 1.029 42 S CA 1.569 59.724 58.200 -0.075 0.000 0.988 42 S CB -0.160 63.023 63.200 -0.028 0.000 0.838 42 S HN 0.524 nan 8.310 nan 0.000 0.462 43 L N 2.003 123.186 121.223 -0.067 0.000 2.044 43 L HA 0.072 4.413 4.340 0.001 0.000 0.205 43 L C 2.265 179.098 176.870 -0.061 0.000 1.075 43 L CA 1.695 56.548 54.840 0.022 0.000 0.747 43 L CB -0.497 41.671 42.059 0.181 0.000 0.903 43 L HN 0.156 nan 8.230 nan 0.000 0.435 44 K N -0.279 119.855 120.400 -0.443 0.000 2.009 44 K HA -0.232 4.089 4.320 0.001 0.000 0.210 44 K C 1.984 178.448 176.600 -0.226 0.000 1.049 44 K CA 1.677 57.633 56.287 -0.552 0.000 0.929 44 K CB -0.389 31.410 32.500 -1.169 0.000 0.714 44 K HN 0.394 nan 8.250 nan 0.000 0.440 45 A N 0.934 123.629 122.820 -0.208 0.000 1.948 45 A HA -0.189 4.132 4.320 0.001 0.000 0.220 45 A C 2.089 179.624 177.584 -0.082 0.000 1.177 45 A CA 2.448 54.412 52.037 -0.122 0.000 0.636 45 A CB -0.724 18.214 19.000 -0.104 0.000 0.815 45 A HN 0.624 nan 8.150 nan 0.000 0.449 46 S N -1.438 114.228 115.700 -0.056 0.000 2.575 46 S HA 0.239 4.710 4.470 0.001 0.000 0.215 46 S C 0.638 175.222 174.600 -0.025 0.000 0.966 46 S CA 0.332 58.516 58.200 -0.026 0.000 0.911 46 S CB -0.220 62.984 63.200 0.007 0.000 0.780 46 S HN 0.242 nan 8.310 nan 0.000 0.514 47 S N 1.614 117.284 115.700 -0.050 0.000 2.562 47 S HA 0.415 4.885 4.470 0.001 0.000 0.275 47 S C 0.909 175.250 174.600 -0.432 0.000 1.281 47 S CA -0.652 57.436 58.200 -0.187 0.000 1.045 47 S CB 1.305 64.510 63.200 0.008 0.000 0.962 47 S HN 0.420 nan 8.310 nan 0.000 0.503 48 L N 3.643 124.296 121.223 -0.950 0.000 1.971 48 L HA -0.140 4.200 4.340 0.001 0.000 0.215 48 L C 0.853 177.366 176.870 -0.595 0.000 1.072 48 L CA 2.184 56.542 54.840 -0.802 0.000 0.758 48 L CB -0.371 41.034 42.059 -1.089 0.000 0.889 48 L HN 0.818 nan 8.230 nan 0.000 0.433 49 Y N -0.518 119.620 120.300 -0.270 0.000 2.555 49 Y HA 0.467 5.018 4.550 0.002 0.000 0.259 49 Y C 1.505 177.393 175.900 -0.020 0.000 1.179 49 Y CA -0.237 57.808 58.100 -0.092 0.000 1.230 49 Y CB -0.088 38.352 38.460 -0.033 0.000 1.146 49 Y HN 0.241 nan 8.280 nan 0.000 0.526 50 G N 0.757 109.593 108.800 0.060 0.000 2.198 50 G HA2 -0.233 3.728 3.960 0.001 0.000 0.257 50 G HA3 -0.233 3.728 3.960 0.001 0.000 0.257 50 G C -0.099 175.016 174.900 0.357 0.000 1.042 50 G CA 0.205 45.384 45.100 0.133 0.000 0.791 50 G HN 0.406 nan 8.290 nan 0.000 0.502 51 Q N -1.652 118.382 119.800 0.390 0.000 2.683 51 Q HA 0.807 5.148 4.340 0.001 0.000 0.302 51 Q C -0.263 175.963 176.000 0.377 0.000 1.042 51 Q CA -1.041 55.043 55.803 0.468 0.000 0.773 51 Q CB 1.820 30.763 28.738 0.341 0.000 1.508 51 Q HN 0.242 nan 8.270 nan 0.000 0.459 52 L N 1.298 122.639 121.223 0.198 0.000 2.323 52 L HA 0.614 4.955 4.340 0.001 0.000 0.265 52 L C -2.266 174.792 176.870 0.313 0.000 1.012 52 L CA -2.137 52.795 54.840 0.154 0.000 0.820 52 L CB 1.745 43.627 42.059 -0.294 0.000 1.334 52 L HN 0.426 nan 8.230 nan 0.000 0.427 53 P HA 0.136 nan 4.420 nan 0.000 0.272 53 P C -1.488 175.894 177.300 0.136 0.000 1.223 53 P CA -0.361 62.798 63.100 0.097 0.000 0.784 53 P CB 1.152 32.754 31.700 -0.165 0.000 0.923 54 K N 1.934 122.376 120.400 0.071 0.000 2.378 54 K HA 0.525 4.845 4.320 0.001 0.000 0.252 54 K C -2.037 174.533 176.600 -0.050 0.000 0.931 54 K CA -0.754 55.456 56.287 -0.128 0.000 0.794 54 K CB 1.211 33.670 32.500 -0.067 0.000 1.181 54 K HN 0.364 nan 8.250 nan 0.000 0.425 55 F N 3.403 123.179 119.950 -0.290 0.000 2.539 55 F HA 0.319 4.847 4.527 0.001 0.000 0.328 55 F C -1.030 174.687 175.800 -0.138 0.000 1.148 55 F CA -0.412 57.491 58.000 -0.161 0.000 0.940 55 F CB 1.970 40.880 39.000 -0.150 0.000 1.194 55 F HN 0.536 nan 8.300 nan 0.000 0.438 56 Q N 4.041 123.570 119.800 -0.452 0.000 2.243 56 Q HA 0.298 4.639 4.340 0.001 0.000 0.252 56 Q C -1.428 174.282 176.000 -0.483 0.000 0.909 56 Q CA -0.541 55.059 55.803 -0.338 0.000 0.922 56 Q CB 1.612 30.215 28.738 -0.224 0.000 1.215 56 Q HN 0.527 nan 8.270 nan 0.000 0.427 57 D N 1.952 122.243 120.400 -0.182 0.000 2.421 57 D HA 0.360 5.000 4.640 0.001 0.000 0.254 57 D C 0.518 176.763 176.300 -0.091 0.000 1.238 57 D CA 0.465 54.417 54.000 -0.081 0.000 0.919 57 D CB 0.650 41.636 40.800 0.308 0.000 1.152 57 D HN 0.656 nan 8.370 nan 0.000 0.552 58 G N 5.041 113.746 108.800 -0.158 0.000 2.651 58 G HA2 -0.428 3.533 3.960 0.001 0.000 0.315 58 G HA3 -0.428 3.533 3.960 0.001 0.000 0.315 58 G C 0.915 175.768 174.900 -0.078 0.000 1.258 58 G CA 1.044 46.077 45.100 -0.111 0.000 1.002 58 G HN 0.667 nan 8.290 nan 0.000 0.551 59 D N -0.001 120.368 120.400 -0.051 0.000 2.310 59 D HA 0.229 4.870 4.640 0.001 0.000 0.212 59 D C 1.257 177.535 176.300 -0.038 0.000 0.965 59 D CA 1.005 54.982 54.000 -0.038 0.000 0.879 59 D CB 0.146 40.931 40.800 -0.025 0.000 0.921 59 D HN 0.530 nan 8.370 nan 0.000 0.510 60 L N 0.877 122.077 121.223 -0.039 0.000 2.312 60 L HA 0.411 4.751 4.340 0.001 0.000 0.281 60 L C -0.742 176.090 176.870 -0.063 0.000 1.070 60 L CA -0.085 54.729 54.840 -0.043 0.000 0.805 60 L CB 1.635 43.667 42.059 -0.044 0.000 1.174 60 L HN -0.106 nan 8.230 nan 0.000 0.434 61 T N 6.256 120.769 114.554 -0.069 0.000 2.797 61 T HA 0.626 4.976 4.350 0.001 0.000 0.279 61 T C -0.386 174.222 174.700 -0.153 0.000 0.991 61 T CA -0.386 61.642 62.100 -0.120 0.000 0.979 61 T CB 0.913 69.717 68.868 -0.107 0.000 0.943 61 T HN 0.448 nan 8.240 nan 0.000 0.444 62 L N 2.880 123.956 121.223 -0.244 0.000 2.370 62 L HA 0.674 5.014 4.340 0.001 0.000 0.266 62 L C -1.256 175.365 176.870 -0.415 0.000 1.002 62 L CA -1.118 53.607 54.840 -0.192 0.000 0.818 62 L CB 1.836 43.848 42.059 -0.079 0.000 1.325 62 L HN 0.657 nan 8.230 nan 0.000 0.418 63 Y N 0.112 120.449 120.300 0.061 0.000 2.634 63 Y HA 0.539 5.089 4.550 0.000 0.000 0.340 63 Y C -0.718 175.248 175.900 0.110 0.000 1.058 63 Y CA -0.820 57.343 58.100 0.105 0.000 1.081 63 Y CB 1.666 40.210 38.460 0.140 0.000 1.295 63 Y HN 0.431 nan 8.280 nan 0.000 0.487 64 Q N 0.070 120.034 119.800 0.275 0.000 2.636 64 Q HA -0.120 4.220 4.340 0.001 0.000 0.197 64 Q C 0.654 176.661 176.000 0.013 0.000 1.323 64 Q CA 0.563 56.452 55.803 0.144 0.000 0.441 64 Q CB -0.841 27.985 28.738 0.146 0.000 0.598 64 Q HN 1.006 nan 8.270 nan 0.000 0.320 65 S N 0.962 116.647 115.700 -0.025 0.000 2.399 65 S HA -0.121 4.349 4.470 0.001 0.000 0.231 65 S C 1.070 175.584 174.600 -0.143 0.000 1.022 65 S CA 1.365 59.497 58.200 -0.115 0.000 0.983 65 S CB 0.112 63.242 63.200 -0.117 0.000 0.803 65 S HN 0.605 nan 8.310 nan 0.000 0.480 66 N N 1.053 119.697 118.700 -0.093 0.000 2.376 66 N HA 0.039 4.780 4.740 0.001 0.000 0.177 66 N C 1.584 176.991 175.510 -0.172 0.000 1.024 66 N CA 1.252 54.229 53.050 -0.122 0.000 0.893 66 N CB -0.769 37.691 38.487 -0.045 0.000 0.980 66 N HN 0.425 nan 8.380 nan 0.000 0.439 67 T N 1.949 116.440 114.554 -0.105 0.000 2.720 67 T HA 0.003 4.353 4.350 0.001 0.000 0.268 67 T C 2.088 176.688 174.700 -0.168 0.000 1.037 67 T CA 0.711 62.754 62.100 -0.094 0.000 1.144 67 T CB -0.066 68.794 68.868 -0.013 0.000 0.864 67 T HN 0.152 nan 8.240 nan 0.000 0.444 68 I N 0.537 120.963 120.570 -0.240 0.000 2.142 68 I HA -0.154 4.017 4.170 0.001 0.000 0.240 68 I C 2.228 178.085 176.117 -0.433 0.000 1.078 68 I CA 1.159 62.215 61.300 -0.408 0.000 1.343 68 I CB -0.444 37.190 38.000 -0.610 0.000 1.046 68 I HN 0.189 nan 8.210 nan 0.000 0.405 69 L N 0.241 121.203 121.223 -0.435 0.000 1.971 69 L HA -0.266 4.074 4.340 0.001 0.000 0.215 69 L C 2.771 179.137 176.870 -0.841 0.000 1.072 69 L CA 1.729 56.252 54.840 -0.529 0.000 0.758 69 L CB -0.684 41.142 42.059 -0.388 0.000 0.889 69 L HN 0.135 nan 8.230 nan 0.000 0.433 70 R N -1.445 118.471 120.500 -0.974 0.000 2.127 70 R HA -0.227 4.114 4.340 0.001 0.000 0.238 70 R C 2.315 178.462 176.300 -0.255 0.000 1.134 70 R CA 1.529 57.135 56.100 -0.824 0.000 0.975 70 R CB -0.528 29.539 30.300 -0.389 0.000 0.865 70 R HN 0.425 nan 8.270 nan 0.000 0.447 71 H N 0.718 119.618 119.070 -0.284 0.000 2.333 71 H HA 0.004 4.560 4.556 0.001 0.000 0.302 71 H C 1.856 177.104 175.328 -0.132 0.000 1.075 71 H CA 1.498 57.457 56.048 -0.149 0.000 1.348 71 H CB -0.181 29.493 29.762 -0.147 0.000 1.393 71 H HN 0.037 nan 8.280 nan 0.000 0.509 72 L N -0.558 120.467 121.223 -0.330 0.000 2.083 72 L HA -0.058 4.282 4.340 0.001 0.000 0.209 72 L C 2.757 179.492 176.870 -0.226 0.000 1.083 72 L CA 1.164 55.787 54.840 -0.362 0.000 0.752 72 L CB -0.662 41.151 42.059 -0.409 0.000 0.899 72 L HN 0.497 nan 8.230 nan 0.000 0.433 73 G N -0.606 108.087 108.800 -0.179 0.000 2.408 73 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 73 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 73 G C 1.760 176.755 174.900 0.158 0.000 1.150 73 G CA 0.465 45.583 45.100 0.031 0.000 0.776 73 G HN 0.240 nan 8.290 nan 0.000 0.542 74 R N 0.268 120.851 120.500 0.139 0.000 2.062 74 R HA -0.069 4.272 4.340 0.001 0.000 0.229 74 R C 2.899 179.210 176.300 0.019 0.000 1.128 74 R CA 1.953 58.152 56.100 0.166 0.000 0.960 74 R CB -0.504 29.869 30.300 0.122 0.000 0.855 74 R HN 0.447 nan 8.270 nan 0.000 0.432 75 T N -1.448 113.039 114.554 -0.112 0.000 2.951 75 T HA -0.005 4.345 4.350 0.001 0.000 0.268 75 T C 1.655 176.325 174.700 -0.051 0.000 1.073 75 T CA 0.785 62.816 62.100 -0.116 0.000 1.134 75 T CB -0.021 68.708 68.868 -0.231 0.000 0.884 75 T HN 0.233 nan 8.240 nan 0.000 0.479 76 L N 0.410 121.605 121.223 -0.046 0.000 2.667 76 L HA 0.490 4.831 4.340 0.001 0.000 0.232 76 L C 1.538 178.411 176.870 0.006 0.000 1.138 76 L CA 0.028 54.857 54.840 -0.019 0.000 0.921 76 L CB -0.221 41.811 42.059 -0.044 0.000 1.180 76 L HN 0.491 nan 8.230 nan 0.000 0.487 77 G N 1.598 110.418 108.800 0.033 0.000 2.248 77 G HA2 -0.251 3.710 3.960 0.001 0.000 0.263 77 G HA3 -0.251 3.710 3.960 0.001 0.000 0.263 77 G C 0.051 174.981 174.900 0.051 0.000 1.082 77 G CA -0.095 45.033 45.100 0.047 0.000 0.863 77 G HN 0.324 nan 8.290 nan 0.000 0.495 78 L N -0.853 120.425 121.223 0.093 0.000 3.030 78 L HA 0.473 4.813 4.340 0.001 0.000 0.252 78 L C 0.270 177.212 176.870 0.119 0.000 1.316 78 L CA -0.652 54.232 54.840 0.073 0.000 0.975 78 L CB 0.277 42.393 42.059 0.096 0.000 1.357 78 L HN 0.184 nan 8.230 nan 0.000 0.534 79 Y N 0.867 121.190 120.300 0.039 0.000 2.811 79 Y HA 0.481 5.032 4.550 0.001 0.000 0.245 79 Y C 0.873 176.777 175.900 0.007 0.000 1.041 79 Y CA -0.362 57.783 58.100 0.075 0.000 1.110 79 Y CB 0.712 39.256 38.460 0.140 0.000 1.212 79 Y HN 0.371 nan 8.280 nan 0.000 0.635 80 G N 1.675 110.558 108.800 0.138 0.000 2.855 80 G HA2 -0.314 3.647 3.960 0.001 0.000 0.352 80 G HA3 -0.314 3.647 3.960 0.001 0.000 0.352 80 G C 0.754 175.691 174.900 0.063 0.000 1.415 80 G CA 0.082 45.231 45.100 0.082 0.000 0.871 80 G HN 0.481 nan 8.290 nan 0.000 0.543 81 K N -0.593 119.829 120.400 0.037 0.000 2.335 81 K HA 0.309 4.630 4.320 0.001 0.000 0.195 81 K C 0.619 177.229 176.600 0.017 0.000 1.058 81 K CA 1.396 57.697 56.287 0.024 0.000 0.988 81 K CB 0.395 32.906 32.500 0.017 0.000 0.880 81 K HN 0.793 nan 8.250 nan 0.000 0.513 82 D N -0.488 119.922 120.400 0.017 0.000 2.801 82 D HA 0.059 4.699 4.640 0.001 0.000 0.277 82 D C 0.683 176.984 176.300 0.002 0.000 1.125 82 D CA -0.757 53.246 54.000 0.005 0.000 1.102 82 D CB 0.656 41.459 40.800 0.006 0.000 1.400 82 D HN -0.106 nan 8.370 nan 0.000 0.601 83 Q N -1.010 118.785 119.800 -0.008 0.000 2.123 83 Q HA -0.096 4.245 4.340 0.001 0.000 0.199 83 Q C 1.886 177.890 176.000 0.007 0.000 0.966 83 Q CA 1.186 56.980 55.803 -0.015 0.000 0.845 83 Q CB -0.004 28.723 28.738 -0.019 0.000 0.907 83 Q HN 0.474 nan 8.270 nan 0.000 0.439 84 Q N 0.477 120.285 119.800 0.012 0.000 2.084 84 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 84 Q C 1.770 177.790 176.000 0.033 0.000 0.978 84 Q CA 1.163 56.978 55.803 0.020 0.000 0.844 84 Q CB 0.087 28.833 28.738 0.014 0.000 0.898 84 Q HN 0.429 nan 8.270 nan 0.000 0.426 85 E N 0.256 120.479 120.200 0.037 0.000 2.150 85 E HA -0.144 4.207 4.350 0.001 0.000 0.193 85 E C 1.964 178.620 176.600 0.092 0.000 0.985 85 E CA 0.639 57.068 56.400 0.048 0.000 0.814 85 E CB -0.069 29.655 29.700 0.041 0.000 0.752 85 E HN 0.311 nan 8.360 nan 0.000 0.466 86 A N 1.999 124.890 122.820 0.118 0.000 1.859 86 A HA -0.247 4.073 4.320 0.001 0.000 0.217 86 A C 2.479 180.194 177.584 0.218 0.000 1.198 86 A CA 2.125 54.295 52.037 0.222 0.000 0.629 86 A CB -0.945 18.062 19.000 0.011 0.000 0.830 86 A HN 0.311 nan 8.150 nan 0.000 0.446 87 A N -0.422 122.466 122.820 0.112 0.000 1.903 87 A HA -0.164 4.157 4.320 0.001 0.000 0.219 87 A C 2.217 179.849 177.584 0.081 0.000 1.191 87 A CA 1.821 53.914 52.037 0.094 0.000 0.638 87 A CB -0.748 18.283 19.000 0.052 0.000 0.823 87 A HN 0.519 nan 8.150 nan 0.000 0.451 88 L N -0.635 120.621 121.223 0.055 0.000 2.093 88 L HA -0.146 4.195 4.340 0.001 0.000 0.208 88 L C 2.534 179.403 176.870 -0.001 0.000 1.085 88 L CA 0.935 55.789 54.840 0.023 0.000 0.755 88 L CB -0.621 41.445 42.059 0.012 0.000 0.904 88 L HN 0.265 nan 8.230 nan 0.000 0.435 89 V N -0.112 119.794 119.914 -0.013 0.000 2.287 89 V HA -0.325 3.795 4.120 0.001 0.000 0.248 89 V C 2.180 178.196 176.094 -0.130 0.000 1.053 89 V CA 2.022 64.225 62.300 -0.162 0.000 1.027 89 V CB -0.508 31.136 31.823 -0.298 0.000 0.646 89 V HN 0.443 nan 8.190 nan 0.000 0.447 90 D N -0.721 119.717 120.400 0.063 0.000 2.117 90 D HA -0.210 4.430 4.640 0.001 0.000 0.197 90 D C 2.081 178.430 176.300 0.081 0.000 0.987 90 D CA 1.609 55.692 54.000 0.139 0.000 0.829 90 D CB -0.267 40.661 40.800 0.214 0.000 0.961 90 D HN 0.388 nan 8.370 nan 0.000 0.460 91 M N 0.460 120.094 119.600 0.056 0.000 2.073 91 M HA -0.217 4.263 4.480 0.001 0.000 0.258 91 M C 2.092 178.424 176.300 0.053 0.000 1.070 91 M CA 1.404 56.728 55.300 0.041 0.000 1.103 91 M CB -0.022 32.589 32.600 0.019 0.000 1.321 91 M HN -0.128 nan 8.290 nan 0.000 0.405 92 V N 0.779 120.719 119.914 0.045 0.000 2.255 92 V HA -0.320 3.800 4.120 0.001 0.000 0.247 92 V C 2.033 178.193 176.094 0.109 0.000 1.051 92 V CA 2.411 64.780 62.300 0.115 0.000 1.018 92 V CB -1.211 30.628 31.823 0.026 0.000 0.641 92 V HN 0.591 nan 8.190 nan 0.000 0.445 93 N N 0.116 118.826 118.700 0.017 0.000 2.166 93 N HA -0.171 4.569 4.740 0.001 0.000 0.186 93 N C 1.449 177.019 175.510 0.101 0.000 1.019 93 N CA 1.462 54.545 53.050 0.054 0.000 0.856 93 N CB -0.199 38.380 38.487 0.153 0.000 0.993 93 N HN 0.476 nan 8.380 nan 0.000 0.426 94 D N -0.928 119.535 120.400 0.105 0.000 2.117 94 D HA -0.046 4.595 4.640 0.001 0.000 0.198 94 D C 1.863 178.230 176.300 0.111 0.000 0.982 94 D CA 1.249 55.307 54.000 0.096 0.000 0.828 94 D CB -0.804 40.043 40.800 0.078 0.000 0.967 94 D HN 0.426 nan 8.370 nan 0.000 0.464 95 G N 0.778 109.669 108.800 0.151 0.000 2.422 95 G HA2 -0.183 3.777 3.960 0.001 0.000 0.218 95 G HA3 -0.183 3.777 3.960 0.001 0.000 0.218 95 G C 1.857 176.976 174.900 0.366 0.000 1.146 95 G CA 0.700 45.934 45.100 0.223 0.000 0.769 95 G HN 0.224 nan 8.290 nan 0.000 0.547 96 V N 0.858 120.927 119.914 0.259 0.000 2.261 96 V HA -0.155 3.966 4.120 0.001 0.000 0.246 96 V C 2.640 178.778 176.094 0.074 0.000 1.047 96 V CA 2.221 64.544 62.300 0.037 0.000 1.015 96 V CB -0.452 31.290 31.823 -0.136 0.000 0.642 96 V HN 0.440 nan 8.190 nan 0.000 0.446 97 E N 0.767 121.016 120.200 0.081 0.000 2.147 97 E HA -0.262 4.088 4.350 0.001 0.000 0.199 97 E C 1.704 178.365 176.600 0.101 0.000 1.005 97 E CA 1.918 58.367 56.400 0.082 0.000 0.810 97 E CB -0.383 29.360 29.700 0.073 0.000 0.736 97 E HN 0.634 nan 8.360 nan 0.000 0.460 98 D N -0.605 119.861 120.400 0.110 0.000 2.103 98 D HA -0.118 4.522 4.640 0.001 0.000 0.199 98 D C 1.810 178.192 176.300 0.137 0.000 0.978 98 D CA 0.744 54.808 54.000 0.107 0.000 0.829 98 D CB -0.386 40.465 40.800 0.084 0.000 0.981 98 D HN 0.211 nan 8.370 nan 0.000 0.464 99 L N 1.024 122.340 121.223 0.154 0.000 2.141 99 L HA -0.047 4.293 4.340 0.001 0.000 0.209 99 L C 2.124 179.159 176.870 0.275 0.000 1.094 99 L CA 1.443 56.395 54.840 0.188 0.000 0.763 99 L CB -0.415 41.724 42.059 0.134 0.000 0.908 99 L HN -0.115 nan 8.230 nan 0.000 0.437 100 R N -1.580 119.044 120.500 0.206 0.000 2.092 100 R HA -0.177 4.164 4.340 0.001 0.000 0.231 100 R C 2.511 178.968 176.300 0.262 0.000 1.119 100 R CA 1.571 57.804 56.100 0.222 0.000 0.970 100 R CB -0.786 29.585 30.300 0.120 0.000 0.864 100 R HN 0.554 nan 8.270 nan 0.000 0.440 101 C N 1.083 120.502 119.300 0.198 0.000 2.440 101 C HA 0.016 4.477 4.460 0.001 0.000 0.278 101 C C 2.250 177.357 174.990 0.196 0.000 1.295 101 C CA 0.867 59.988 59.018 0.170 0.000 1.738 101 C CB -0.555 27.258 27.740 0.122 0.000 1.987 101 C HN 0.470 nan 8.230 nan 0.000 0.492 102 K N -0.981 119.572 120.400 0.254 0.000 2.103 102 K HA -0.130 4.190 4.320 0.001 0.000 0.204 102 K C 1.910 178.734 176.600 0.374 0.000 1.052 102 K CA 1.606 58.084 56.287 0.319 0.000 0.945 102 K CB -0.488 32.228 32.500 0.360 0.000 0.722 102 K HN 0.715 nan 8.250 nan 0.000 0.443 103 Y N 1.990 122.460 120.300 0.283 0.000 2.070 103 Y HA -0.247 4.302 4.550 -0.002 0.000 0.280 103 Y C 1.989 177.875 175.900 -0.022 0.000 1.148 103 Y CA 1.494 59.635 58.100 0.068 0.000 1.125 103 Y CB -0.287 38.262 38.460 0.148 0.000 0.975 103 Y HN -0.110 nan 8.280 nan 0.000 0.492 104 I N 0.067 120.749 120.570 0.186 0.000 2.151 104 I HA -0.412 3.759 4.170 0.001 0.000 0.243 104 I C 2.443 178.538 176.117 -0.036 0.000 1.080 104 I CA 1.904 63.235 61.300 0.051 0.000 1.339 104 I CB -0.566 37.520 38.000 0.142 0.000 1.039 104 I HN 0.288 nan 8.210 nan 0.000 0.409 105 S N 0.844 116.552 115.700 0.013 0.000 2.382 105 S HA -0.203 4.268 4.470 0.001 0.000 0.228 105 S C 1.892 176.463 174.600 -0.049 0.000 1.027 105 S CA 1.225 59.426 58.200 0.002 0.000 0.991 105 S CB -0.707 62.519 63.200 0.042 0.000 0.823 105 S HN 0.356 nan 8.310 nan 0.000 0.469 106 L N 1.806 122.957 121.223 -0.119 0.000 1.994 106 L HA -0.033 4.307 4.340 0.001 0.000 0.208 106 L C 2.133 178.908 176.870 -0.159 0.000 1.071 106 L CA 1.631 56.351 54.840 -0.201 0.000 0.745 106 L CB -0.611 41.155 42.059 -0.488 0.000 0.892 106 L HN 0.158 nan 8.230 nan 0.000 0.431 107 I N -0.802 119.605 120.570 -0.270 0.000 2.163 107 I HA -0.252 3.918 4.170 0.001 0.000 0.243 107 I C 2.503 178.553 176.117 -0.111 0.000 1.085 107 I CA 1.425 62.605 61.300 -0.201 0.000 1.347 107 I CB -1.074 36.677 38.000 -0.416 0.000 1.044 107 I HN 0.159 nan 8.210 nan 0.000 0.408 108 V N 0.413 120.268 119.914 -0.099 0.000 2.446 108 V HA -0.147 3.973 4.120 0.001 0.000 0.244 108 V C 2.353 178.424 176.094 -0.039 0.000 1.039 108 V CA 2.086 64.345 62.300 -0.067 0.000 1.045 108 V CB -0.708 31.086 31.823 -0.049 0.000 0.681 108 V HN 0.593 nan 8.190 nan 0.000 0.459 109 T N -3.812 110.727 114.554 -0.024 0.000 2.969 109 T HA 0.138 4.488 4.350 0.001 0.000 0.250 109 T C 0.942 175.643 174.700 0.001 0.000 1.021 109 T CA 0.730 62.825 62.100 -0.009 0.000 1.003 109 T CB 0.010 68.878 68.868 -0.001 0.000 1.040 109 T HN 0.346 nan 8.240 nan 0.000 0.492 110 N N -0.189 118.515 118.700 0.006 0.000 2.423 110 N HA 0.208 4.948 4.740 0.001 0.000 0.262 110 N C -0.104 175.408 175.510 0.002 0.000 1.467 110 N CA -0.513 52.541 53.050 0.006 0.000 0.847 110 N CB -0.145 38.339 38.487 -0.005 0.000 1.394 110 N HN 0.304 nan 8.380 nan 0.000 0.495 111 Y N 0.980 121.223 120.300 -0.094 0.000 2.133 111 Y HA -0.052 4.504 4.550 0.010 0.000 0.287 111 Y C 1.633 177.487 175.900 -0.077 0.000 1.134 111 Y CA 1.997 60.025 58.100 -0.121 0.000 1.133 111 Y CB 0.308 38.686 38.460 -0.137 0.000 0.987 111 Y HN 0.134 nan 8.280 nan 0.000 0.502 112 E N 0.445 120.714 120.200 0.115 0.000 2.031 112 E HA -0.148 4.203 4.350 0.001 0.000 0.193 112 E C 2.266 178.841 176.600 -0.042 0.000 0.994 112 E CA 1.542 57.975 56.400 0.054 0.000 0.800 112 E CB -0.588 29.170 29.700 0.097 0.000 0.752 112 E HN 0.533 nan 8.360 nan 0.000 0.447 113 A N 0.095 122.899 122.820 -0.026 0.000 2.067 113 A HA 0.097 4.418 4.320 0.001 0.000 0.217 113 A C 2.196 179.753 177.584 -0.044 0.000 1.156 113 A CA 1.366 53.387 52.037 -0.027 0.000 0.683 113 A CB -0.459 18.537 19.000 -0.008 0.000 0.808 113 A HN 0.315 nan 8.150 nan 0.000 0.455 114 G N -0.866 107.888 108.800 -0.077 0.000 2.921 114 G HA2 0.022 3.983 3.960 0.001 0.000 0.213 114 G HA3 0.022 3.983 3.960 0.001 0.000 0.213 114 G C 1.386 176.239 174.900 -0.079 0.000 1.143 114 G CA 0.646 45.712 45.100 -0.056 0.000 0.764 114 G HN 0.507 nan 8.290 nan 0.000 0.542 115 K N 0.742 121.013 120.400 -0.215 0.000 2.057 115 K HA -0.126 4.195 4.320 0.001 0.000 0.207 115 K C 1.949 178.516 176.600 -0.054 0.000 1.049 115 K CA 1.698 57.831 56.287 -0.257 0.000 0.931 115 K CB -0.132 32.057 32.500 -0.519 0.000 0.714 115 K HN 0.198 nan 8.250 nan 0.000 0.440 116 D N 0.804 121.177 120.400 -0.045 0.000 2.092 116 D HA -0.184 4.457 4.640 0.001 0.000 0.193 116 D C 1.403 177.725 176.300 0.036 0.000 0.994 116 D CA 1.702 55.704 54.000 0.003 0.000 0.828 116 D CB -0.158 40.639 40.800 -0.005 0.000 0.963 116 D HN 0.190 nan 8.370 nan 0.000 0.450 117 D N -1.170 119.252 120.400 0.037 0.000 2.149 117 D HA -0.194 4.447 4.640 0.001 0.000 0.198 117 D C 1.720 178.063 176.300 0.071 0.000 0.990 117 D CA 0.807 54.834 54.000 0.046 0.000 0.839 117 D CB -0.460 40.365 40.800 0.041 0.000 0.948 117 D HN 0.412 nan 8.370 nan 0.000 0.460 118 Y N 0.974 121.266 120.300 -0.013 0.000 2.153 118 Y HA -0.178 4.375 4.550 0.004 0.000 0.289 118 Y C 2.276 178.201 175.900 0.040 0.000 1.127 118 Y CA 1.059 59.167 58.100 0.014 0.000 1.131 118 Y CB -0.266 38.191 38.460 -0.006 0.000 0.995 118 Y HN -0.221 nan 8.280 nan 0.000 0.505 119 V N 0.765 120.828 119.914 0.249 0.000 2.380 119 V HA -0.344 3.776 4.120 0.001 0.000 0.251 119 V C 2.278 178.414 176.094 0.070 0.000 1.063 119 V CA 2.183 64.585 62.300 0.171 0.000 1.055 119 V CB -0.653 31.258 31.823 0.147 0.000 0.657 119 V HN 0.258 nan 8.190 nan 0.000 0.455 120 K N 0.584 121.008 120.400 0.039 0.000 2.032 120 K HA -0.086 4.235 4.320 0.001 0.000 0.209 120 K C 2.179 178.772 176.600 -0.012 0.000 1.048 120 K CA 1.726 58.023 56.287 0.015 0.000 0.927 120 K CB -0.983 31.523 32.500 0.009 0.000 0.712 120 K HN 0.481 nan 8.250 nan 0.000 0.441 121 A N 0.337 123.121 122.820 -0.059 0.000 1.969 121 A HA -0.092 4.228 4.320 0.001 0.000 0.218 121 A C 2.011 179.525 177.584 -0.116 0.000 1.169 121 A CA 1.021 52.994 52.037 -0.106 0.000 0.635 121 A CB -0.529 18.367 19.000 -0.173 0.000 0.810 121 A HN 0.243 nan 8.150 nan 0.000 0.445 122 L N 0.685 121.835 121.223 -0.121 0.000 1.997 122 L HA -0.129 4.212 4.340 0.001 0.000 0.216 122 L C -0.697 176.174 176.870 0.003 0.000 1.074 122 L CA 2.759 57.549 54.840 -0.084 0.000 0.763 122 L CB -1.375 40.708 42.059 0.041 0.000 0.890 122 L HN 0.190 nan 8.230 nan 0.000 0.434 123 P HA -0.103 nan 4.420 nan 0.000 0.215 123 P C 1.711 179.100 177.300 0.148 0.000 1.153 123 P CA 1.813 65.059 63.100 0.244 0.000 0.853 123 P CB -0.493 31.351 31.700 0.239 0.000 0.788 124 G N 0.154 108.986 108.800 0.052 0.000 2.503 124 G HA2 -0.290 3.670 3.960 0.001 0.000 0.221 124 G HA3 -0.290 3.670 3.960 0.001 0.000 0.221 124 G C 1.526 176.384 174.900 -0.070 0.000 1.131 124 G CA 0.861 45.956 45.100 -0.007 0.000 0.756 124 G HN 0.258 nan 8.290 nan 0.000 0.572 125 Q N -0.311 119.432 119.800 -0.094 0.000 2.331 125 Q HA 0.208 4.549 4.340 0.001 0.000 0.203 125 Q C 2.663 178.582 176.000 -0.135 0.000 0.944 125 Q CA 0.376 56.107 55.803 -0.120 0.000 0.892 125 Q CB -0.030 28.633 28.738 -0.125 0.000 0.983 125 Q HN 0.517 nan 8.270 nan 0.000 0.482 126 L N 0.143 121.252 121.223 -0.189 0.000 2.307 126 L HA -0.023 4.317 4.340 0.001 0.000 0.211 126 L C 2.418 178.973 176.870 -0.526 0.000 1.099 126 L CA 0.401 55.039 54.840 -0.336 0.000 0.816 126 L CB -0.223 41.499 42.059 -0.561 0.000 0.952 126 L HN 0.113 nan 8.230 nan 0.000 0.455 127 K N 0.842 120.996 120.400 -0.410 0.000 2.032 127 K HA -0.235 4.085 4.320 0.001 0.000 0.218 127 K C -0.557 175.874 176.600 -0.282 0.000 1.054 127 K CA 2.249 58.393 56.287 -0.238 0.000 0.941 127 K CB -0.870 31.622 32.500 -0.014 0.000 0.720 127 K HN 0.138 nan 8.250 nan 0.000 0.449 128 P HA -0.147 nan 4.420 nan 0.000 0.218 128 P C 0.720 177.713 177.300 -0.513 0.000 1.148 128 P CA 1.356 64.167 63.100 -0.483 0.000 0.822 128 P CB -0.025 31.252 31.700 -0.706 0.000 0.784 129 F N -0.515 119.291 119.950 -0.241 0.000 2.259 129 F HA -0.052 4.474 4.527 -0.001 0.000 0.298 129 F C 2.428 178.065 175.800 -0.271 0.000 1.088 129 F CA 0.902 58.745 58.000 -0.261 0.000 1.358 129 F CB -1.132 37.690 39.000 -0.296 0.000 1.040 129 F HN -0.062 nan 8.300 nan 0.000 0.505 130 E N 0.581 120.694 120.200 -0.145 0.000 2.031 130 E HA -0.160 4.190 4.350 0.001 0.000 0.193 130 E C 2.080 178.646 176.600 -0.057 0.000 0.994 130 E CA 2.263 58.607 56.400 -0.093 0.000 0.800 130 E CB -0.556 29.131 29.700 -0.022 0.000 0.752 130 E HN 0.232 nan 8.360 nan 0.000 0.447 131 T N 1.359 115.867 114.554 -0.077 0.000 2.597 131 T HA -0.226 4.124 4.350 0.001 0.000 0.267 131 T C 1.901 176.558 174.700 -0.070 0.000 1.053 131 T CA 1.875 63.935 62.100 -0.067 0.000 1.165 131 T CB -0.585 68.229 68.868 -0.089 0.000 0.863 131 T HN 0.133 nan 8.240 nan 0.000 0.427 132 L N 0.269 121.435 121.223 -0.095 0.000 2.013 132 L HA -0.143 4.198 4.340 0.001 0.000 0.212 132 L C 2.644 179.479 176.870 -0.058 0.000 1.073 132 L CA 1.293 56.090 54.840 -0.071 0.000 0.753 132 L CB -0.696 41.326 42.059 -0.063 0.000 0.890 132 L HN 0.252 nan 8.230 nan 0.000 0.432 133 L N -0.361 120.815 121.223 -0.079 0.000 2.012 133 L HA -0.253 4.088 4.340 0.001 0.000 0.210 133 L C 2.914 179.758 176.870 -0.042 0.000 1.073 133 L CA 1.767 56.560 54.840 -0.079 0.000 0.748 133 L CB -0.608 41.374 42.059 -0.128 0.000 0.891 133 L HN 0.454 nan 8.230 nan 0.000 0.431 134 S N -0.921 114.760 115.700 -0.032 0.000 2.440 134 S HA -0.283 4.187 4.470 0.001 0.000 0.240 134 S C 1.753 176.343 174.600 -0.017 0.000 1.014 134 S CA 1.398 59.588 58.200 -0.016 0.000 0.980 134 S CB -0.310 62.886 63.200 -0.007 0.000 0.775 134 S HN 0.526 nan 8.310 nan 0.000 0.499 135 Q N 0.564 120.350 119.800 -0.023 0.000 2.392 135 Q HA 0.279 4.619 4.340 0.001 0.000 0.203 135 Q C -0.039 175.953 176.000 -0.012 0.000 0.917 135 Q CA 0.057 55.849 55.803 -0.018 0.000 0.939 135 Q CB 0.145 28.869 28.738 -0.023 0.000 1.063 135 Q HN 0.612 nan 8.270 nan 0.000 0.516 136 N N 1.224 119.917 118.700 -0.012 0.000 2.626 136 N HA 0.011 4.752 4.740 0.001 0.000 0.242 136 N C -1.256 174.253 175.510 -0.003 0.000 1.005 136 N CA -0.318 52.731 53.050 -0.001 0.000 0.905 136 N CB 0.341 38.832 38.487 0.008 0.000 1.128 136 N HN 0.055 nan 8.380 nan 0.000 0.512 137 Q N 2.337 122.136 119.800 -0.001 0.000 2.413 137 Q HA -0.251 4.090 4.340 0.001 0.000 0.364 137 Q C 0.704 176.696 176.000 -0.014 0.000 1.359 137 Q CA 1.019 56.819 55.803 -0.006 0.000 1.097 137 Q CB -2.347 26.389 28.738 -0.003 0.000 1.286 137 Q HN 0.938 nan 8.270 nan 0.000 0.358 138 G N 0.037 108.830 108.800 -0.012 0.000 2.205 138 G HA2 -0.203 3.758 3.960 0.001 0.000 0.269 138 G HA3 -0.203 3.758 3.960 0.001 0.000 0.269 138 G C 0.916 175.808 174.900 -0.014 0.000 0.977 138 G CA 0.937 46.030 45.100 -0.012 0.000 0.652 138 G HN 2.154 nan 8.290 nan 0.000 0.539 139 G N -1.110 107.679 108.800 -0.019 0.000 2.141 139 G HA2 -0.246 3.715 3.960 0.001 0.000 0.231 139 G HA3 -0.246 3.715 3.960 0.001 0.000 0.231 139 G C 0.690 175.577 174.900 -0.021 0.000 0.984 139 G CA 1.248 46.336 45.100 -0.020 0.000 0.660 139 G HN 0.899 nan 8.290 nan 0.000 0.525 140 K N -0.488 119.883 120.400 -0.048 0.000 2.487 140 K HA 0.242 4.562 4.320 0.001 0.000 0.192 140 K C 1.788 178.282 176.600 -0.177 0.000 1.027 140 K CA 1.053 57.292 56.287 -0.080 0.000 1.054 140 K CB 0.211 32.673 32.500 -0.063 0.000 0.824 140 K HN 0.366 nan 8.250 nan 0.000 0.510 141 T N -0.964 113.458 114.554 -0.221 0.000 2.232 141 T HA 0.363 4.714 4.350 0.001 0.000 0.164 141 T C -0.962 173.254 174.700 -0.807 0.000 0.764 141 T CA -0.322 61.488 62.100 -0.482 0.000 0.938 141 T CB 0.174 68.928 68.868 -0.191 0.000 2.863 141 T HN -0.151 nan 8.240 nan 0.000 0.384 142 F N -0.484 119.498 119.950 0.053 0.000 2.764 142 F HA 0.579 5.106 4.527 0.000 0.000 0.347 142 F C 0.785 176.625 175.800 0.067 0.000 1.151 142 F CA -0.922 57.130 58.000 0.087 0.000 1.021 142 F CB 0.541 39.532 39.000 -0.015 0.000 1.438 142 F HN 0.181 nan 8.300 nan 0.000 0.516 143 I N 0.410 121.134 120.570 0.257 0.000 2.546 143 I HA 0.105 4.275 4.170 0.001 0.000 0.255 143 I C -0.105 176.035 176.117 0.038 0.000 1.163 143 I CA 1.166 62.496 61.300 0.050 0.000 1.457 143 I CB 0.074 38.056 38.000 -0.031 0.000 1.092 143 I HN 0.101 nan 8.210 nan 0.000 0.434 144 V N 1.205 121.157 119.914 0.064 0.000 2.569 144 V HA 0.704 4.824 4.120 0.001 0.000 0.301 144 V C 0.260 176.390 176.094 0.059 0.000 1.044 144 V CA -0.329 61.987 62.300 0.028 0.000 0.874 144 V CB 0.582 32.386 31.823 -0.032 0.000 1.002 144 V HN 0.576 nan 8.190 nan 0.000 0.424 145 G N 4.577 113.414 108.800 0.063 0.000 2.749 145 G HA2 -0.245 3.715 3.960 0.001 0.000 0.242 145 G HA3 -0.245 3.715 3.960 0.001 0.000 0.242 145 G C 0.256 175.246 174.900 0.150 0.000 1.364 145 G CA 0.577 45.721 45.100 0.074 0.000 0.888 145 G HN 0.766 nan 8.290 nan 0.000 0.566 146 D N 0.432 120.909 120.400 0.128 0.000 2.218 146 D HA 0.112 4.752 4.640 0.001 0.000 0.204 146 D C 1.498 177.960 176.300 0.270 0.000 0.976 146 D CA 1.669 55.780 54.000 0.185 0.000 0.853 146 D CB 0.148 41.006 40.800 0.097 0.000 0.939 146 D HN 0.498 nan 8.370 nan 0.000 0.481 147 Q N -0.355 119.450 119.800 0.008 0.000 2.399 147 Q HA 0.432 4.773 4.340 0.001 0.000 0.276 147 Q C -0.756 174.646 176.000 -0.997 0.000 1.098 147 Q CA -0.954 54.592 55.803 -0.430 0.000 0.827 147 Q CB 2.818 31.423 28.738 -0.222 0.000 1.386 147 Q HN 0.101 nan 8.270 nan 0.000 0.443 148 I N 1.879 121.557 120.570 -1.487 0.000 2.775 148 I HA -0.042 4.129 4.170 0.001 0.000 0.290 148 I C -0.374 175.444 176.117 -0.499 0.000 1.203 148 I CA 0.901 61.532 61.300 -1.114 0.000 1.433 148 I CB 0.344 37.880 38.000 -0.772 0.000 1.354 148 I HN 0.670 nan 8.210 nan 0.000 0.579 149 S N 5.808 121.262 115.700 -0.411 0.000 2.599 149 S HA 0.344 4.814 4.470 0.001 0.000 0.287 149 S C 0.638 175.090 174.600 -0.246 0.000 1.105 149 S CA -0.721 57.306 58.200 -0.290 0.000 0.899 149 S CB 1.238 64.215 63.200 -0.371 0.000 1.100 149 S HN 0.647 nan 8.310 nan 0.000 0.482 150 F N 1.056 120.957 119.950 -0.083 0.000 2.192 150 F HA 0.059 4.586 4.527 0.001 0.000 0.301 150 F C 2.166 177.944 175.800 -0.037 0.000 1.079 150 F CA 1.113 59.121 58.000 0.012 0.000 1.303 150 F CB -1.230 37.676 39.000 -0.157 0.000 1.024 150 F HN 0.685 nan 8.300 nan 0.000 0.494 151 A N 0.707 123.066 122.820 -0.768 0.000 1.940 151 A HA -0.206 4.115 4.320 0.001 0.000 0.219 151 A C 2.080 179.536 177.584 -0.213 0.000 1.176 151 A CA 1.960 53.727 52.037 -0.451 0.000 0.631 151 A CB -1.066 17.609 19.000 -0.542 0.000 0.814 151 A HN 0.533 nan 8.150 nan 0.000 0.446 152 D N -1.201 119.052 120.400 -0.246 0.000 2.097 152 D HA -0.162 4.479 4.640 0.001 0.000 0.195 152 D C 1.738 177.916 176.300 -0.203 0.000 0.989 152 D CA 1.560 55.447 54.000 -0.188 0.000 0.827 152 D CB -0.307 40.295 40.800 -0.331 0.000 0.966 152 D HN 0.598 nan 8.370 nan 0.000 0.456 153 Y N 1.171 121.443 120.300 -0.047 0.000 2.165 153 Y HA -0.172 4.379 4.550 0.001 0.000 0.286 153 Y C 2.296 178.172 175.900 -0.040 0.000 1.155 153 Y CA 0.944 59.013 58.100 -0.051 0.000 1.164 153 Y CB -0.748 37.665 38.460 -0.079 0.000 0.978 153 Y HN -0.038 nan 8.280 nan 0.000 0.513 154 N N 0.191 118.948 118.700 0.096 0.000 2.188 154 N HA -0.126 4.614 4.740 0.001 0.000 0.184 154 N C 1.745 177.221 175.510 -0.058 0.000 1.018 154 N CA 0.828 53.892 53.050 0.023 0.000 0.858 154 N CB -0.352 38.154 38.487 0.031 0.000 0.989 154 N HN 0.348 nan 8.380 nan 0.000 0.426 155 L N -0.037 121.120 121.223 -0.110 0.000 2.072 155 L HA 0.085 4.426 4.340 0.001 0.000 0.205 155 L C 1.975 178.805 176.870 -0.066 0.000 1.079 155 L CA 1.095 55.802 54.840 -0.221 0.000 0.752 155 L CB -0.858 41.002 42.059 -0.332 0.000 0.906 155 L HN 0.124 nan 8.230 nan 0.000 0.436 156 L N 0.180 121.435 121.223 0.053 0.000 2.043 156 L HA -0.286 4.055 4.340 0.001 0.000 0.212 156 L C 2.121 179.025 176.870 0.057 0.000 1.075 156 L CA 2.438 57.321 54.840 0.073 0.000 0.752 156 L CB -0.942 41.130 42.059 0.022 0.000 0.891 156 L HN 0.574 nan 8.230 nan 0.000 0.432 157 D N -1.350 119.082 120.400 0.053 0.000 2.097 157 D HA -0.231 4.409 4.640 0.001 0.000 0.197 157 D C 2.193 178.504 176.300 0.017 0.000 0.984 157 D CA 1.243 55.281 54.000 0.063 0.000 0.826 157 D CB -0.151 40.685 40.800 0.060 0.000 0.973 157 D HN 0.296 nan 8.370 nan 0.000 0.460 158 L N 0.044 121.254 121.223 -0.022 0.000 2.081 158 L HA -0.112 4.229 4.340 0.001 0.000 0.212 158 L C 2.014 178.937 176.870 0.088 0.000 1.080 158 L CA 1.377 56.211 54.840 -0.012 0.000 0.754 158 L CB -0.193 41.803 42.059 -0.106 0.000 0.893 158 L HN 0.208 nan 8.230 nan 0.000 0.433 159 L N -1.844 119.396 121.223 0.029 0.000 2.179 159 L HA -0.142 4.199 4.340 0.001 0.000 0.208 159 L C 2.327 179.264 176.870 0.111 0.000 1.096 159 L CA 0.584 55.465 54.840 0.069 0.000 0.779 159 L CB -0.419 41.668 42.059 0.047 0.000 0.922 159 L HN 0.257 nan 8.230 nan 0.000 0.443 160 L N 0.348 121.624 121.223 0.089 0.000 2.027 160 L HA -0.204 4.137 4.340 0.001 0.000 0.206 160 L C 2.549 179.462 176.870 0.071 0.000 1.074 160 L CA 1.500 56.397 54.840 0.096 0.000 0.745 160 L CB -0.447 41.686 42.059 0.123 0.000 0.898 160 L HN 0.342 nan 8.230 nan 0.000 0.433 161 I N -3.303 117.268 120.570 0.001 0.000 2.617 161 I HA -0.195 3.976 4.170 0.001 0.000 0.256 161 I C 2.140 178.176 176.117 -0.135 0.000 1.167 161 I CA 1.265 62.501 61.300 -0.108 0.000 1.469 161 I CB -0.594 37.207 38.000 -0.331 0.000 1.098 161 I HN 0.217 nan 8.210 nan 0.000 0.436 162 H N 1.412 120.483 119.070 0.002 0.000 2.423 162 H HA 0.005 4.560 4.556 -0.002 0.000 0.297 162 H C 2.050 177.452 175.328 0.124 0.000 1.075 162 H CA 1.348 57.461 56.048 0.108 0.000 1.342 162 H CB 0.036 29.859 29.762 0.102 0.000 1.395 162 H HN 0.328 nan 8.280 nan 0.000 0.530 163 E N 0.218 120.524 120.200 0.175 0.000 2.204 163 E HA -0.089 4.261 4.350 0.001 0.000 0.194 163 E C 2.160 178.831 176.600 0.119 0.000 0.989 163 E CA 0.427 56.913 56.400 0.143 0.000 0.824 163 E CB 0.063 29.834 29.700 0.119 0.000 0.756 163 E HN 0.307 nan 8.360 nan 0.000 0.477 164 V N 0.827 120.804 119.914 0.105 0.000 2.446 164 V HA -0.165 3.956 4.120 0.001 0.000 0.244 164 V C 2.316 178.478 176.094 0.113 0.000 1.039 164 V CA 0.945 63.301 62.300 0.093 0.000 1.045 164 V CB -0.266 31.602 31.823 0.076 0.000 0.681 164 V HN 0.171 nan 8.190 nan 0.000 0.459 165 L N 0.654 121.959 121.223 0.135 0.000 2.056 165 L HA 0.218 4.559 4.340 0.001 0.000 0.207 165 L C 1.161 178.123 176.870 0.153 0.000 1.078 165 L CA 2.076 57.012 54.840 0.160 0.000 0.749 165 L CB -0.278 41.891 42.059 0.183 0.000 0.901 165 L HN 0.210 nan 8.230 nan 0.000 0.433 166 A N -0.312 122.609 122.820 0.168 0.000 2.984 166 A HA 0.608 4.928 4.320 0.001 0.000 0.320 166 A C -2.619 175.051 177.584 0.142 0.000 1.142 166 A CA -1.082 51.050 52.037 0.158 0.000 0.772 166 A CB -0.208 18.910 19.000 0.197 0.000 1.195 166 A HN 0.092 nan 8.150 nan 0.000 0.459 167 P HA 0.293 nan 4.420 nan 0.000 0.266 167 P C 1.256 178.613 177.300 0.094 0.000 1.195 167 P CA 2.064 65.223 63.100 0.099 0.000 0.768 167 P CB 0.829 32.576 31.700 0.078 0.000 0.838 168 G N 2.135 110.992 108.800 0.094 0.000 2.184 168 G HA2 -0.391 3.570 3.960 0.001 0.000 0.264 168 G HA3 -0.391 3.570 3.960 0.001 0.000 0.264 168 G C 1.188 176.154 174.900 0.110 0.000 0.975 168 G CA 0.323 45.475 45.100 0.087 0.000 0.642 168 G HN 0.720 nan 8.290 nan 0.000 0.536 169 C N -0.418 118.969 119.300 0.145 0.000 2.409 169 C HA 0.316 4.776 4.460 0.001 0.000 0.288 169 C C 2.317 177.470 174.990 0.272 0.000 1.395 169 C CA 1.110 60.244 59.018 0.194 0.000 1.792 169 C CB -1.133 26.738 27.740 0.218 0.000 1.847 169 C HN 0.459 nan 8.230 nan 0.000 0.534 170 L N 0.797 122.163 121.223 0.238 0.000 2.628 170 L HA 0.131 4.471 4.340 0.001 0.000 0.229 170 L C 1.948 178.956 176.870 0.230 0.000 1.137 170 L CA 0.695 55.723 54.840 0.313 0.000 0.909 170 L CB -0.560 41.624 42.059 0.209 0.000 1.137 170 L HN 0.287 nan 8.230 nan 0.000 0.470 171 D N 0.994 121.465 120.400 0.118 0.000 2.224 171 D HA -0.097 4.543 4.640 0.001 0.000 0.205 171 D C 2.028 178.288 176.300 -0.068 0.000 0.965 171 D CA 0.979 54.998 54.000 0.033 0.000 0.852 171 D CB 0.441 41.251 40.800 0.018 0.000 0.947 171 D HN 0.218 nan 8.370 nan 0.000 0.494 172 A N -0.877 121.807 122.820 -0.227 0.000 2.238 172 A HA 0.132 4.452 4.320 0.001 0.000 0.208 172 A C -0.026 177.187 177.584 -0.618 0.000 1.177 172 A CA 0.048 51.792 52.037 -0.487 0.000 0.804 172 A CB -0.310 18.267 19.000 -0.705 0.000 0.823 172 A HN 0.170 nan 8.150 nan 0.000 0.482 173 F N 0.081 120.037 119.950 0.009 0.000 2.453 173 F HA 0.322 4.846 4.527 -0.006 0.000 0.358 173 F C -1.653 174.151 175.800 0.007 0.000 1.129 173 F CA -2.500 55.503 58.000 0.005 0.000 1.200 173 F CB 1.324 40.328 39.000 0.007 0.000 1.431 173 F HN 0.011 nan 8.300 nan 0.000 0.503 174 P HA -0.200 nan 4.420 nan 0.000 0.216 174 P C 1.700 179.057 177.300 0.095 0.000 1.153 174 P CA 1.596 64.746 63.100 0.083 0.000 0.858 174 P CB 0.601 32.327 31.700 0.044 0.000 0.789 175 L N -1.184 120.098 121.223 0.097 0.000 2.027 175 L HA -0.118 4.223 4.340 0.001 0.000 0.206 175 L C 2.874 179.783 176.870 0.066 0.000 1.074 175 L CA 1.270 56.146 54.840 0.061 0.000 0.745 175 L CB -1.063 41.011 42.059 0.024 0.000 0.898 175 L HN -0.108 nan 8.230 nan 0.000 0.433 176 L N -1.063 120.195 121.223 0.058 0.000 2.201 176 L HA -0.172 4.169 4.340 0.001 0.000 0.212 176 L C 2.772 179.726 176.870 0.140 0.000 1.105 176 L CA 0.868 55.724 54.840 0.027 0.000 0.775 176 L CB -0.405 41.633 42.059 -0.035 0.000 0.913 176 L HN 0.214 nan 8.230 nan 0.000 0.440 177 S N -0.472 115.316 115.700 0.145 0.000 2.395 177 S HA -0.050 4.421 4.470 0.001 0.000 0.225 177 S C 2.114 176.779 174.600 0.109 0.000 1.027 177 S CA 1.026 59.305 58.200 0.132 0.000 0.965 177 S CB 0.048 63.321 63.200 0.123 0.000 0.812 177 S HN 0.432 nan 8.310 nan 0.000 0.482 178 A N 0.030 122.910 122.820 0.100 0.000 1.929 178 A HA -0.004 4.316 4.320 0.001 0.000 0.216 178 A C 1.923 179.556 177.584 0.080 0.000 1.176 178 A CA 1.434 53.513 52.037 0.070 0.000 0.628 178 A CB -1.101 17.928 19.000 0.049 0.000 0.816 178 A HN 0.721 nan 8.150 nan 0.000 0.444 179 Y N 0.881 121.162 120.300 -0.032 0.000 2.081 179 Y HA -0.261 4.290 4.550 0.002 0.000 0.280 179 Y C 2.313 178.187 175.900 -0.043 0.000 1.163 179 Y CA 2.288 60.354 58.100 -0.057 0.000 1.135 179 Y CB -0.431 37.995 38.460 -0.056 0.000 0.970 179 Y HN 0.070 nan 8.280 nan 0.000 0.498 180 V N 0.272 120.269 119.914 0.138 0.000 2.287 180 V HA -0.333 3.788 4.120 0.001 0.000 0.248 180 V C 2.595 178.670 176.094 -0.032 0.000 1.053 180 V CA 2.072 64.394 62.300 0.038 0.000 1.027 180 V CB -1.624 30.259 31.823 0.101 0.000 0.646 180 V HN 0.672 nan 8.190 nan 0.000 0.447 181 G N -0.701 108.096 108.800 -0.006 0.000 2.408 181 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 181 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 181 G C 1.728 176.595 174.900 -0.055 0.000 1.150 181 G CA 0.846 45.935 45.100 -0.018 0.000 0.776 181 G HN 0.465 nan 8.290 nan 0.000 0.542 182 R N -0.130 120.315 120.500 -0.091 0.000 2.073 182 R HA 0.169 4.509 4.340 0.001 0.000 0.229 182 R C 2.428 178.638 176.300 -0.151 0.000 1.120 182 R CA 0.607 56.637 56.100 -0.118 0.000 0.967 182 R CB -0.299 29.916 30.300 -0.142 0.000 0.862 182 R HN 0.340 nan 8.270 nan 0.000 0.436 183 L N 0.307 121.383 121.223 -0.245 0.000 2.093 183 L HA -0.093 4.247 4.340 0.001 0.000 0.208 183 L C 2.314 179.121 176.870 -0.106 0.000 1.085 183 L CA 1.253 55.959 54.840 -0.224 0.000 0.755 183 L CB -0.373 41.449 42.059 -0.396 0.000 0.904 183 L HN 0.238 nan 8.230 nan 0.000 0.435 184 S N 0.189 115.835 115.700 -0.089 0.000 2.423 184 S HA -0.093 4.377 4.470 0.001 0.000 0.231 184 S C 2.029 176.614 174.600 -0.025 0.000 1.014 184 S CA 1.061 59.237 58.200 -0.040 0.000 0.965 184 S CB -0.134 63.049 63.200 -0.028 0.000 0.785 184 S HN 0.485 nan 8.310 nan 0.000 0.495 185 A N 1.292 124.092 122.820 -0.032 0.000 2.167 185 A HA 0.110 4.430 4.320 0.001 0.000 0.214 185 A C 0.961 178.541 177.584 -0.006 0.000 1.151 185 A CA 0.052 52.078 52.037 -0.018 0.000 0.735 185 A CB -0.166 18.820 19.000 -0.024 0.000 0.802 185 A HN 0.366 nan 8.150 nan 0.000 0.467 186 R N 0.707 121.205 120.500 -0.003 0.000 2.502 186 R HA 0.086 4.426 4.340 0.001 0.000 0.292 186 R C -1.592 174.727 176.300 0.031 0.000 0.998 186 R CA -0.836 55.277 56.100 0.022 0.000 1.056 186 R CB 0.306 30.631 30.300 0.041 0.000 0.939 186 R HN 0.248 nan 8.270 nan 0.000 0.411 187 P HA -0.181 nan 4.420 nan 0.000 0.217 187 P C 0.212 177.539 177.300 0.045 0.000 1.150 187 P CA 1.434 64.554 63.100 0.032 0.000 0.832 187 P CB 0.214 31.931 31.700 0.027 0.000 0.787 188 K N -1.053 119.378 120.400 0.052 0.000 2.148 188 K HA -0.073 4.247 4.320 0.001 0.000 0.204 188 K C 2.057 178.712 176.600 0.093 0.000 1.050 188 K CA 0.661 56.988 56.287 0.066 0.000 0.942 188 K CB -0.607 31.925 32.500 0.054 0.000 0.724 188 K HN 0.050 nan 8.250 nan 0.000 0.446 189 L N 2.087 123.360 121.223 0.083 0.000 2.044 189 L HA -0.116 4.225 4.340 0.001 0.000 0.205 189 L C 2.258 179.184 176.870 0.093 0.000 1.075 189 L CA 1.748 56.651 54.840 0.106 0.000 0.747 189 L CB -0.572 41.541 42.059 0.089 0.000 0.903 189 L HN 0.027 nan 8.230 nan 0.000 0.435 190 K N -0.614 119.814 120.400 0.046 0.000 2.089 190 K HA -0.258 4.062 4.320 0.001 0.000 0.210 190 K C 1.907 178.513 176.600 0.012 0.000 1.048 190 K CA 1.865 58.161 56.287 0.015 0.000 0.926 190 K CB -0.231 32.276 32.500 0.013 0.000 0.714 190 K HN 0.406 nan 8.250 nan 0.000 0.448 191 A N 0.641 123.488 122.820 0.046 0.000 1.855 191 A HA -0.141 4.180 4.320 0.001 0.000 0.215 191 A C 2.040 179.650 177.584 0.043 0.000 1.191 191 A CA 1.412 53.475 52.037 0.044 0.000 0.613 191 A CB -0.914 18.126 19.000 0.066 0.000 0.829 191 A HN 0.540 nan 8.150 nan 0.000 0.442 192 F N 0.743 120.672 119.950 -0.035 0.000 2.095 192 F HA -0.147 4.380 4.527 0.000 0.000 0.298 192 F C 1.868 177.588 175.800 -0.132 0.000 1.104 192 F CA 1.711 59.691 58.000 -0.033 0.000 1.232 192 F CB -0.301 38.703 39.000 0.006 0.000 0.987 192 F HN 0.125 nan 8.300 nan 0.000 0.475 193 L N -0.302 120.750 121.223 -0.284 0.000 2.265 193 L HA -0.148 4.193 4.340 0.001 0.000 0.215 193 L C 2.407 179.061 176.870 -0.360 0.000 1.117 193 L CA 1.055 55.518 54.840 -0.628 0.000 0.782 193 L CB -0.913 40.926 42.059 -0.366 0.000 0.914 193 L HN 0.325 nan 8.230 nan 0.000 0.441 194 A N -0.784 121.926 122.820 -0.183 0.000 2.220 194 A HA 0.058 4.379 4.320 0.001 0.000 0.211 194 A C 1.298 178.836 177.584 -0.076 0.000 1.176 194 A CA 0.272 52.262 52.037 -0.078 0.000 0.834 194 A CB -0.079 18.897 19.000 -0.040 0.000 0.868 194 A HN 0.388 nan 8.150 nan 0.000 0.488 195 S N 0.646 116.260 115.700 -0.142 0.000 2.568 195 S HA 0.189 4.660 4.470 0.001 0.000 0.282 195 S C -1.253 173.294 174.600 -0.089 0.000 1.338 195 S CA -0.443 57.686 58.200 -0.117 0.000 1.045 195 S CB 0.565 63.675 63.200 -0.149 0.000 0.873 195 S HN 0.200 nan 8.310 nan 0.000 0.516 196 P HA -0.176 nan 4.420 nan 0.000 0.221 196 P C 1.233 178.512 177.300 -0.034 0.000 1.145 196 P CA 1.513 64.594 63.100 -0.032 0.000 0.795 196 P CB -0.141 31.545 31.700 -0.024 0.000 0.775 197 E N -1.432 118.736 120.200 -0.053 0.000 2.347 197 E HA -0.202 4.149 4.350 0.001 0.000 0.196 197 E C 1.659 178.269 176.600 0.016 0.000 1.008 197 E CA 0.546 56.941 56.400 -0.009 0.000 0.852 197 E CB -0.524 29.185 29.700 0.015 0.000 0.783 197 E HN 0.237 nan 8.360 nan 0.000 0.505 198 Y N 0.430 120.564 120.300 -0.276 0.000 2.382 198 Y HA 0.083 4.633 4.550 0.000 0.000 0.292 198 Y C 2.127 177.948 175.900 -0.132 0.000 1.151 198 Y CA 0.719 58.659 58.100 -0.266 0.000 1.198 198 Y CB -0.042 38.062 38.460 -0.594 0.000 1.195 198 Y HN -0.120 nan 8.280 nan 0.000 0.530 199 V N 1.493 121.442 119.914 0.059 0.000 2.343 199 V HA -0.298 3.823 4.120 0.001 0.000 0.247 199 V C 1.427 177.480 176.094 -0.069 0.000 1.051 199 V CA 2.220 64.528 62.300 0.014 0.000 1.036 199 V CB -0.654 31.204 31.823 0.059 0.000 0.654 199 V HN 0.450 nan 8.190 nan 0.000 0.451 200 N N 0.033 118.703 118.700 -0.051 0.000 2.521 200 N HA 0.124 4.864 4.740 0.001 0.000 0.188 200 N C 0.225 175.703 175.510 -0.053 0.000 1.146 200 N CA 0.362 53.386 53.050 -0.043 0.000 0.893 200 N CB -0.149 38.324 38.487 -0.023 0.000 0.975 200 N HN 0.416 nan 8.380 nan 0.000 0.451 201 L N 1.508 122.679 121.223 -0.088 0.000 2.343 201 L HA 0.454 4.795 4.340 0.001 0.000 0.275 201 L C -1.903 174.905 176.870 -0.104 0.000 1.056 201 L CA -1.798 52.997 54.840 -0.075 0.000 0.804 201 L CB 1.210 43.242 42.059 -0.044 0.000 1.203 201 L HN -0.125 nan 8.230 nan 0.000 0.440 202 P HA 0.246 nan 4.420 nan 0.000 0.277 202 P C 0.691 177.953 177.300 -0.064 0.000 1.271 202 P CA -0.423 62.634 63.100 -0.072 0.000 0.795 202 P CB 1.516 33.179 31.700 -0.061 0.000 1.101 203 I N -0.737 119.804 120.570 -0.047 0.000 2.277 203 I HA -0.077 4.094 4.170 0.001 0.000 0.243 203 I C 1.089 177.231 176.117 0.041 0.000 1.094 203 I CA 1.229 62.526 61.300 -0.006 0.000 1.393 203 I CB -0.302 37.714 38.000 0.025 0.000 1.078 203 I HN 0.345 nan 8.210 nan 0.000 0.417 204 N N -0.022 118.684 118.700 0.010 0.000 2.653 204 N HA 0.253 4.993 4.740 0.001 0.000 0.294 204 N C 0.675 176.139 175.510 -0.076 0.000 1.305 204 N CA -0.106 52.937 53.050 -0.011 0.000 0.827 204 N CB 0.892 39.365 38.487 -0.023 0.000 1.415 204 N HN -0.021 nan 8.380 nan 0.000 0.546 205 G N -0.200 108.525 108.800 -0.124 0.000 2.551 205 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 205 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 205 G C 0.776 175.583 174.900 -0.155 0.000 1.137 205 G CA 0.243 45.237 45.100 -0.176 0.000 0.798 205 G HN 0.649 nan 8.290 nan 0.000 0.536 206 N N -0.327 118.286 118.700 -0.146 0.000 2.268 206 N HA 0.243 4.984 4.740 0.001 0.000 0.204 206 N C 1.429 176.849 175.510 -0.149 0.000 1.124 206 N CA 0.304 53.269 53.050 -0.142 0.000 0.838 206 N CB 0.062 38.463 38.487 -0.144 0.000 0.994 206 N HN 0.326 nan 8.380 nan 0.000 0.489 207 G N -0.284 108.432 108.800 -0.141 0.000 2.179 207 G HA2 -0.323 3.638 3.960 0.001 0.000 0.260 207 G HA3 -0.323 3.638 3.960 0.001 0.000 0.260 207 G C -0.187 174.599 174.900 -0.190 0.000 0.977 207 G CA 0.463 45.480 45.100 -0.138 0.000 0.641 207 G HN 0.508 nan 8.290 nan 0.000 0.533 208 K N 0.345 120.587 120.400 -0.264 0.000 2.095 208 K HA 0.667 4.987 4.320 0.001 0.000 0.252 208 K C 0.505 176.925 176.600 -0.299 0.000 0.977 208 K CA -0.137 55.890 56.287 -0.433 0.000 0.900 208 K CB 1.064 33.117 32.500 -0.746 0.000 1.060 208 K HN 0.674 nan 8.250 nan 0.000 0.449 209 Q N 0.000 119.639 119.800 -0.268 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 209 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481