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 2gss_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY 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 0.000 177.031 177.300 -0.448 0.000 1.155 2 P CA 0.000 62.860 63.100 -0.400 0.000 0.800 2 P CB 0.000 31.571 31.700 -0.215 0.000 0.726 3 Y N -0.458 119.807 120.300 -0.060 0.000 2.446 3 Y HA 0.682 5.235 4.550 0.004 0.000 0.345 3 Y C -0.131 175.651 175.900 -0.195 0.000 0.984 3 Y CA -0.361 57.606 58.100 -0.220 0.000 1.058 3 Y CB 2.490 40.931 38.460 -0.032 0.000 1.220 3 Y HN 0.101 nan 8.280 nan 0.000 0.455 4 T N 2.591 116.978 114.554 -0.277 0.000 2.928 4 T HA 0.462 4.815 4.350 0.004 0.000 0.296 4 T C -1.306 173.280 174.700 -0.191 0.000 1.000 4 T CA -0.690 61.335 62.100 -0.124 0.000 0.989 4 T CB 1.231 70.029 68.868 -0.116 0.000 1.005 4 T HN 0.539 nan 8.240 nan 0.000 0.442 5 V N 3.298 123.264 119.914 0.087 0.000 2.417 5 V HA 0.815 4.938 4.120 0.004 0.000 0.291 5 V C -0.832 175.335 176.094 0.122 0.000 1.024 5 V CA -0.488 61.905 62.300 0.155 0.000 0.861 5 V CB 1.268 33.224 31.823 0.221 0.000 0.985 5 V HN 0.649 nan 8.190 nan 0.000 0.436 6 V N 8.040 128.000 119.914 0.076 0.000 2.347 6 V HA 0.633 4.756 4.120 0.004 0.000 0.280 6 V C -0.551 175.587 176.094 0.074 0.000 1.021 6 V CA -0.297 62.036 62.300 0.055 0.000 0.847 6 V CB 0.747 32.582 31.823 0.020 0.000 0.990 6 V HN 0.970 nan 8.190 nan 0.000 0.444 7 Y N 4.262 124.460 120.300 -0.169 0.000 2.750 7 Y HA 0.625 5.177 4.550 0.004 0.000 0.335 7 Y C -0.797 174.913 175.900 -0.317 0.000 1.252 7 Y CA -1.908 55.993 58.100 -0.332 0.000 1.064 7 Y CB 1.464 39.848 38.460 -0.126 0.000 1.321 7 Y HN 0.477 nan 8.280 nan 0.000 0.451 8 F N 3.846 123.415 119.950 -0.635 0.000 2.440 8 F HA 0.334 4.863 4.527 0.003 0.000 0.323 8 F C -1.623 174.022 175.800 -0.259 0.000 1.192 8 F CA -2.011 55.699 58.000 -0.484 0.000 1.252 8 F CB -0.029 38.568 39.000 -0.671 0.000 1.214 8 F HN 0.183 nan 8.300 nan 0.000 0.578 9 P HA 0.116 nan 4.420 nan 0.000 0.226 9 P C -0.881 176.455 177.300 0.061 0.000 1.783 9 P CA 0.349 63.492 63.100 0.072 0.000 0.980 9 P CB -0.227 31.506 31.700 0.056 0.000 1.967 10 V N -1.451 118.521 119.914 0.096 0.000 3.188 10 V HA 0.466 4.588 4.120 0.004 0.000 0.305 10 V C 1.258 177.499 176.094 0.245 0.000 1.232 10 V CA -1.183 61.185 62.300 0.113 0.000 1.043 10 V CB 2.400 34.273 31.823 0.083 0.000 1.068 10 V HN -0.061 nan 8.190 nan 0.000 0.439 11 R N 1.383 121.985 120.500 0.169 0.000 2.056 11 R HA 0.287 4.629 4.340 0.004 0.000 0.227 11 R C 1.735 178.214 176.300 0.298 0.000 1.149 11 R CA 1.371 57.579 56.100 0.179 0.000 0.937 11 R CB -0.878 29.437 30.300 0.024 0.000 0.835 11 R HN 1.446 nan 8.270 nan 0.000 0.430 12 G N 1.289 110.259 108.800 0.283 0.000 2.660 12 G HA2 -0.415 3.548 3.960 0.004 0.000 0.338 12 G HA3 -0.415 3.548 3.960 0.004 0.000 0.338 12 G C 0.536 175.561 174.900 0.208 0.000 1.336 12 G CA 0.975 46.276 45.100 0.334 0.000 0.990 12 G HN 0.415 nan 8.290 nan 0.000 0.537 13 R N -0.777 119.829 120.500 0.177 0.000 2.323 13 R HA 0.181 4.524 4.340 0.004 0.000 0.198 13 R C 1.899 178.052 176.300 -0.245 0.000 0.988 13 R CA 0.778 56.860 56.100 -0.030 0.000 1.041 13 R CB -0.344 29.958 30.300 0.004 0.000 0.926 13 R HN 0.386 nan 8.270 nan 0.000 0.476 14 C N -0.895 118.196 119.300 -0.348 0.000 3.070 14 C HA 0.300 4.763 4.460 0.004 0.000 0.280 14 C C 2.455 177.385 174.990 -0.099 0.000 1.264 14 C CA -0.207 58.605 59.018 -0.344 0.000 1.690 14 C CB 0.032 27.472 27.740 -0.501 0.000 2.049 14 C HN 0.544 nan 8.230 nan 0.000 0.636 15 A N 1.432 124.271 122.820 0.032 0.000 1.865 15 A HA -0.046 4.276 4.320 0.004 0.000 0.217 15 A C 2.368 180.013 177.584 0.102 0.000 1.191 15 A CA 2.285 54.426 52.037 0.173 0.000 0.623 15 A CB -0.948 18.184 19.000 0.219 0.000 0.826 15 A HN 0.550 nan 8.150 nan 0.000 0.444 16 A N 0.201 123.034 122.820 0.021 0.000 1.877 16 A HA -0.031 4.292 4.320 0.004 0.000 0.216 16 A C 2.155 179.638 177.584 -0.168 0.000 1.186 16 A CA 1.873 53.903 52.037 -0.011 0.000 0.620 16 A CB -0.907 18.099 19.000 0.009 0.000 0.822 16 A HN 1.099 nan 8.150 nan 0.000 0.443 17 L N -1.926 119.141 121.223 -0.260 0.000 2.141 17 L HA -0.003 4.339 4.340 0.004 0.000 0.209 17 L C 2.171 178.678 176.870 -0.605 0.000 1.094 17 L CA 1.988 56.561 54.840 -0.446 0.000 0.763 17 L CB -0.654 41.110 42.059 -0.491 0.000 0.908 17 L HN 0.181 nan 8.230 nan 0.000 0.437 18 R N -0.250 119.955 120.500 -0.490 0.000 2.073 18 R HA 0.058 4.400 4.340 0.004 0.000 0.229 18 R C 2.303 178.106 176.300 -0.828 0.000 1.120 18 R CA 1.806 57.499 56.100 -0.680 0.000 0.967 18 R CB -0.447 29.807 30.300 -0.077 0.000 0.862 18 R HN 0.404 nan 8.270 nan 0.000 0.436 19 M N 0.501 119.818 119.600 -0.472 0.000 2.117 19 M HA -0.180 4.303 4.480 0.004 0.000 0.262 19 M C 2.368 178.276 176.300 -0.653 0.000 1.065 19 M CA 1.501 56.558 55.300 -0.405 0.000 1.114 19 M CB -0.340 32.254 32.600 -0.011 0.000 1.361 19 M HN 0.236 nan 8.290 nan 0.000 0.408 20 L N 0.713 121.356 121.223 -0.966 0.000 1.976 20 L HA -0.235 4.107 4.340 0.004 0.000 0.209 20 L C 2.286 178.661 176.870 -0.826 0.000 1.071 20 L CA 1.493 55.476 54.840 -1.429 0.000 0.746 20 L CB -0.266 41.106 42.059 -1.144 0.000 0.890 20 L HN 0.248 nan 8.230 nan 0.000 0.432 21 L N -0.173 120.579 121.223 -0.786 0.000 2.012 21 L HA -0.246 4.097 4.340 0.004 0.000 0.210 21 L C 2.848 179.516 176.870 -0.337 0.000 1.073 21 L CA 1.352 55.809 54.840 -0.638 0.000 0.748 21 L CB -0.880 40.520 42.059 -1.099 0.000 0.891 21 L HN 0.416 nan 8.230 nan 0.000 0.431 22 A N -0.192 122.374 122.820 -0.422 0.000 1.858 22 A HA -0.293 4.030 4.320 0.004 0.000 0.216 22 A C 1.997 179.528 177.584 -0.089 0.000 1.190 22 A CA 2.160 54.111 52.037 -0.143 0.000 0.617 22 A CB -0.729 17.966 19.000 -0.508 0.000 0.827 22 A HN 0.424 nan 8.150 nan 0.000 0.443 23 D N -1.058 119.250 120.400 -0.154 0.000 2.218 23 D HA -0.102 4.541 4.640 0.004 0.000 0.204 23 D C 1.675 177.971 176.300 -0.006 0.000 0.976 23 D CA 0.909 54.899 54.000 -0.017 0.000 0.853 23 D CB 0.001 40.868 40.800 0.113 0.000 0.939 23 D HN 0.310 nan 8.370 nan 0.000 0.481 24 Q N -0.577 119.177 119.800 -0.077 0.000 2.320 24 Q HA 0.211 4.553 4.340 0.004 0.000 0.201 24 Q C 1.159 177.165 176.000 0.009 0.000 0.910 24 Q CA 0.576 56.358 55.803 -0.035 0.000 0.946 24 Q CB 0.470 29.156 28.738 -0.088 0.000 1.062 24 Q HN 0.359 nan 8.270 nan 0.000 0.503 25 G N 1.611 110.429 108.800 0.030 0.000 2.249 25 G HA2 -0.241 3.721 3.960 0.004 0.000 0.273 25 G HA3 -0.241 3.721 3.960 0.004 0.000 0.273 25 G C 0.040 175.003 174.900 0.105 0.000 1.036 25 G CA 0.181 45.322 45.100 0.068 0.000 0.824 25 G HN 0.194 nan 8.290 nan 0.000 0.504 26 Q N -0.090 119.796 119.800 0.144 0.000 2.227 26 Q HA 0.610 4.952 4.340 0.004 0.000 0.245 26 Q C 0.154 176.381 176.000 0.379 0.000 0.926 26 Q CA -0.202 55.747 55.803 0.243 0.000 0.895 26 Q CB 1.671 30.561 28.738 0.253 0.000 1.230 26 Q HN 0.273 nan 8.270 nan 0.000 0.450 27 S N 1.729 117.637 115.700 0.347 0.000 2.489 27 S HA 0.698 5.171 4.470 0.004 0.000 0.291 27 S C -0.750 174.140 174.600 0.482 0.000 1.151 27 S CA -0.783 57.590 58.200 0.289 0.000 1.082 27 S CB 0.554 63.818 63.200 0.107 0.000 1.019 27 S HN 0.573 nan 8.310 nan 0.000 0.492 28 W N 1.790 123.152 121.300 0.104 0.000 3.075 28 W HA 0.795 5.457 4.660 0.004 0.000 0.334 28 W C -1.416 175.137 176.519 0.057 0.000 1.243 28 W CA -1.109 56.307 57.345 0.118 0.000 1.170 28 W CB 0.721 30.272 29.460 0.151 0.000 1.452 28 W HN 0.454 nan 8.180 nan 0.000 0.572 29 K N 1.567 122.091 120.400 0.206 0.000 2.221 29 K HA 0.386 4.708 4.320 0.004 0.000 0.258 29 K C -0.851 175.847 176.600 0.163 0.000 0.944 29 K CA -0.233 56.086 56.287 0.055 0.000 0.823 29 K CB 1.584 34.104 32.500 0.033 0.000 1.113 29 K HN 0.437 nan 8.250 nan 0.000 0.431 30 E N 3.234 123.485 120.200 0.086 0.000 2.133 30 E HA 0.184 4.537 4.350 0.004 0.000 0.274 30 E C -0.822 175.835 176.600 0.095 0.000 0.930 30 E CA -0.449 56.044 56.400 0.155 0.000 0.770 30 E CB 1.555 31.344 29.700 0.150 0.000 1.104 30 E HN 0.551 nan 8.360 nan 0.000 0.403 31 E N 2.399 122.658 120.200 0.099 0.000 2.101 31 E HA 0.239 4.592 4.350 0.004 0.000 0.260 31 E C -0.530 176.111 176.600 0.067 0.000 0.897 31 E CA -0.574 55.865 56.400 0.065 0.000 0.744 31 E CB 1.910 31.638 29.700 0.047 0.000 1.140 31 E HN 0.161 nan 8.360 nan 0.000 0.419 32 V N 3.481 123.434 119.914 0.064 0.000 2.488 32 V HA 0.097 4.220 4.120 0.004 0.000 0.277 32 V C 0.343 176.466 176.094 0.049 0.000 1.046 32 V CA -0.476 61.860 62.300 0.060 0.000 0.986 32 V CB 1.266 33.129 31.823 0.067 0.000 0.989 32 V HN 0.340 nan 8.190 nan 0.000 0.475 33 V N 5.154 125.079 119.914 0.019 0.000 2.347 33 V HA 0.347 4.469 4.120 0.004 0.000 0.280 33 V C 0.655 176.849 176.094 0.168 0.000 1.021 33 V CA -0.433 61.905 62.300 0.062 0.000 0.847 33 V CB 1.614 33.396 31.823 -0.069 0.000 0.990 33 V HN 1.053 nan 8.190 nan 0.000 0.444 34 T N 1.713 116.368 114.554 0.170 0.000 2.849 34 T HA 0.259 4.611 4.350 0.004 0.000 0.284 34 T C 1.240 176.074 174.700 0.222 0.000 1.004 34 T CA -0.018 62.179 62.100 0.162 0.000 1.021 34 T CB 1.734 70.666 68.868 0.107 0.000 1.013 34 T HN 0.266 nan 8.240 nan 0.000 0.527 35 V N 1.411 121.412 119.914 0.145 0.000 2.490 35 V HA -0.136 3.986 4.120 0.004 0.000 0.250 35 V C 2.335 178.533 176.094 0.174 0.000 1.061 35 V CA 2.299 64.683 62.300 0.138 0.000 1.064 35 V CB -0.987 30.853 31.823 0.030 0.000 0.670 35 V HN 0.982 nan 8.190 nan 0.000 0.461 36 E N -0.176 120.100 120.200 0.127 0.000 2.047 36 E HA -0.160 4.193 4.350 0.004 0.000 0.191 36 E C 2.220 178.895 176.600 0.126 0.000 0.987 36 E CA 1.952 58.413 56.400 0.101 0.000 0.799 36 E CB -0.643 29.099 29.700 0.070 0.000 0.752 36 E HN 0.615 nan 8.360 nan 0.000 0.449 37 T N 0.628 115.278 114.554 0.160 0.000 2.684 37 T HA -0.210 4.142 4.350 0.004 0.000 0.267 37 T C 1.312 176.152 174.700 0.232 0.000 1.036 37 T CA 1.172 63.374 62.100 0.170 0.000 1.148 37 T CB -0.474 68.503 68.868 0.182 0.000 0.863 37 T HN 0.391 nan 8.240 nan 0.000 0.436 38 W N 1.843 123.213 121.300 0.116 0.000 2.358 38 W HA -0.149 4.513 4.660 0.004 0.000 0.303 38 W C 1.964 178.535 176.519 0.087 0.000 1.208 38 W CA 1.128 58.562 57.345 0.148 0.000 1.274 38 W CB -0.147 29.483 29.460 0.283 0.000 1.138 38 W HN 0.378 nan 8.180 nan 0.000 0.515 39 Q N -0.114 119.760 119.800 0.123 0.000 2.436 39 Q HA -0.188 4.155 4.340 0.004 0.000 0.209 39 Q C 2.033 177.999 176.000 -0.056 0.000 0.965 39 Q CA 0.837 56.635 55.803 -0.009 0.000 0.910 39 Q CB -0.268 28.498 28.738 0.047 0.000 0.980 39 Q HN 0.320 nan 8.270 nan 0.000 0.491 40 E N -0.125 120.056 120.200 -0.031 0.000 2.153 40 E HA -0.177 4.175 4.350 0.004 0.000 0.194 40 E C 1.250 177.795 176.600 -0.092 0.000 0.988 40 E CA 1.278 57.655 56.400 -0.038 0.000 0.811 40 E CB 0.104 29.801 29.700 -0.005 0.000 0.746 40 E HN 0.470 nan 8.360 nan 0.000 0.466 41 G N 0.008 108.703 108.800 -0.175 0.000 2.358 41 G HA2 -0.399 3.563 3.960 0.004 0.000 0.224 41 G HA3 -0.399 3.563 3.960 0.004 0.000 0.224 41 G C 1.341 176.118 174.900 -0.204 0.000 1.073 41 G CA 1.117 46.079 45.100 -0.230 0.000 0.635 41 G HN 0.470 nan 8.290 nan 0.000 0.509 42 S N 0.866 116.494 115.700 -0.120 0.000 2.359 42 S HA 0.028 4.501 4.470 0.004 0.000 0.224 42 S C 2.274 176.828 174.600 -0.078 0.000 1.035 42 S CA 1.570 59.722 58.200 -0.080 0.000 1.018 42 S CB -0.485 62.693 63.200 -0.037 0.000 0.876 42 S HN 0.714 nan 8.310 nan 0.000 0.448 43 L N 1.568 122.756 121.223 -0.059 0.000 1.989 43 L HA -0.172 4.170 4.340 0.004 0.000 0.211 43 L C 2.916 179.756 176.870 -0.049 0.000 1.071 43 L CA 2.186 57.040 54.840 0.023 0.000 0.749 43 L CB -0.517 41.640 42.059 0.165 0.000 0.890 43 L HN 0.429 nan 8.230 nan 0.000 0.431 44 K N -0.310 119.843 120.400 -0.412 0.000 2.074 44 K HA -0.243 4.079 4.320 0.004 0.000 0.209 44 K C 1.906 178.376 176.600 -0.216 0.000 1.048 44 K CA 1.644 57.565 56.287 -0.610 0.000 0.926 44 K CB -0.141 31.677 32.500 -1.137 0.000 0.713 44 K HN 0.442 nan 8.250 nan 0.000 0.444 45 A N 0.645 123.350 122.820 -0.190 0.000 1.972 45 A HA -0.132 4.190 4.320 0.004 0.000 0.219 45 A C 2.006 179.542 177.584 -0.080 0.000 1.169 45 A CA 2.025 53.992 52.037 -0.117 0.000 0.635 45 A CB -0.500 18.439 19.000 -0.102 0.000 0.810 45 A HN 0.557 nan 8.150 nan 0.000 0.446 46 S N -1.796 113.876 115.700 -0.046 0.000 2.527 46 S HA 0.036 4.508 4.470 0.004 0.000 0.222 46 S C 0.643 175.226 174.600 -0.028 0.000 0.985 46 S CA 0.157 58.348 58.200 -0.014 0.000 0.921 46 S CB -1.031 62.190 63.200 0.035 0.000 0.772 46 S HN 0.425 nan 8.310 nan 0.000 0.529 47 C N 2.716 121.991 119.300 -0.042 0.000 2.585 47 C HA 0.359 4.821 4.460 0.004 0.000 0.406 47 C C 1.900 176.565 174.990 -0.542 0.000 1.312 47 C CA -0.743 58.133 59.018 -0.237 0.000 1.924 47 C CB -0.088 27.711 27.740 0.098 0.000 2.578 47 C HN 0.622 nan 8.230 nan 0.000 0.580 48 L N 3.680 124.206 121.223 -1.162 0.000 2.010 48 L HA -0.195 4.148 4.340 0.004 0.000 0.219 48 L C 1.246 177.697 176.870 -0.699 0.000 1.077 48 L CA 2.360 56.653 54.840 -0.912 0.000 0.773 48 L CB -0.526 40.855 42.059 -1.131 0.000 0.892 48 L HN 0.794 nan 8.230 nan 0.000 0.436 49 Y N -0.357 119.794 120.300 -0.248 0.000 2.681 49 Y HA 0.492 5.042 4.550 0.001 0.000 0.267 49 Y C 1.496 177.397 175.900 0.001 0.000 1.166 49 Y CA -0.378 57.678 58.100 -0.075 0.000 1.209 49 Y CB -0.225 38.225 38.460 -0.018 0.000 1.161 49 Y HN 0.239 nan 8.280 nan 0.000 0.534 50 G N 0.913 109.757 108.800 0.072 0.000 2.305 50 G HA2 -0.264 3.699 3.960 0.004 0.000 0.287 50 G HA3 -0.264 3.699 3.960 0.004 0.000 0.287 50 G C -0.106 175.041 174.900 0.412 0.000 1.036 50 G CA 0.328 45.524 45.100 0.159 0.000 0.887 50 G HN 0.442 nan 8.290 nan 0.000 0.505 51 Q N -1.718 118.337 119.800 0.425 0.000 2.511 51 Q HA 0.744 5.087 4.340 0.004 0.000 0.289 51 Q C -0.252 175.958 176.000 0.351 0.000 1.021 51 Q CA -1.019 55.053 55.803 0.448 0.000 0.785 51 Q CB 1.877 30.804 28.738 0.315 0.000 1.472 51 Q HN 0.224 nan 8.270 nan 0.000 0.411 52 L N 1.510 122.805 121.223 0.120 0.000 2.313 52 L HA 0.649 4.992 4.340 0.004 0.000 0.268 52 L C -2.131 174.863 176.870 0.208 0.000 1.010 52 L CA -2.070 52.804 54.840 0.057 0.000 0.814 52 L CB 1.392 43.185 42.059 -0.444 0.000 1.304 52 L HN 0.445 nan 8.230 nan 0.000 0.441 53 P HA 0.132 nan 4.420 nan 0.000 0.274 53 P C -1.518 175.822 177.300 0.067 0.000 1.237 53 P CA -0.428 62.705 63.100 0.054 0.000 0.793 53 P CB 1.309 32.878 31.700 -0.219 0.000 0.977 54 K N 1.548 121.955 120.400 0.011 0.000 2.259 54 K HA 0.516 4.839 4.320 0.004 0.000 0.252 54 K C -1.813 174.746 176.600 -0.068 0.000 0.936 54 K CA -0.691 55.489 56.287 -0.178 0.000 0.810 54 K CB 1.054 33.485 32.500 -0.115 0.000 1.143 54 K HN 0.352 nan 8.250 nan 0.000 0.427 55 F N 2.272 122.026 119.950 -0.326 0.000 2.565 55 F HA 0.361 4.890 4.527 0.003 0.000 0.313 55 F C -1.277 174.420 175.800 -0.172 0.000 1.091 55 F CA -0.387 57.494 58.000 -0.199 0.000 0.915 55 F CB 2.243 41.127 39.000 -0.194 0.000 1.208 55 F HN 0.504 nan 8.300 nan 0.000 0.453 56 Q N 3.742 123.153 119.800 -0.648 0.000 2.321 56 Q HA 0.291 4.634 4.340 0.004 0.000 0.270 56 Q C -1.876 173.845 176.000 -0.465 0.000 1.032 56 Q CA -0.896 54.665 55.803 -0.404 0.000 0.784 56 Q CB 2.385 30.972 28.738 -0.251 0.000 1.264 56 Q HN 0.474 nan 8.270 nan 0.000 0.448 57 D N 2.100 122.407 120.400 -0.156 0.000 2.408 57 D HA 0.408 5.051 4.640 0.004 0.000 0.261 57 D C 0.578 176.864 176.300 -0.023 0.000 1.190 57 D CA 0.639 54.656 54.000 0.029 0.000 0.910 57 D CB 0.588 41.606 40.800 0.363 0.000 1.097 57 D HN 0.734 nan 8.370 nan 0.000 0.522 58 G N 4.443 113.193 108.800 -0.084 0.000 2.556 58 G HA2 -0.310 3.652 3.960 0.004 0.000 0.283 58 G HA3 -0.310 3.652 3.960 0.004 0.000 0.283 58 G C 0.593 175.459 174.900 -0.057 0.000 1.177 58 G CA 0.460 45.520 45.100 -0.066 0.000 0.978 58 G HN 0.579 nan 8.290 nan 0.000 0.554 59 D N 0.653 121.031 120.400 -0.036 0.000 2.328 59 D HA 0.178 4.821 4.640 0.004 0.000 0.221 59 D C 1.133 177.414 176.300 -0.031 0.000 1.072 59 D CA -0.090 53.891 54.000 -0.033 0.000 0.850 59 D CB 0.026 40.813 40.800 -0.021 0.000 0.922 59 D HN 0.492 nan 8.370 nan 0.000 0.516 60 L N 1.268 122.470 121.223 -0.034 0.000 2.281 60 L HA 0.245 4.588 4.340 0.004 0.000 0.285 60 L C -0.706 176.125 176.870 -0.067 0.000 1.074 60 L CA 0.172 54.986 54.840 -0.043 0.000 0.817 60 L CB 1.011 43.039 42.059 -0.052 0.000 1.168 60 L HN -0.136 nan 8.230 nan 0.000 0.434 61 T N 5.709 120.225 114.554 -0.064 0.000 2.770 61 T HA 0.515 4.867 4.350 0.004 0.000 0.283 61 T C -0.455 174.165 174.700 -0.132 0.000 0.988 61 T CA -0.447 61.584 62.100 -0.113 0.000 0.957 61 T CB 1.437 70.255 68.868 -0.083 0.000 0.930 61 T HN 0.201 nan 8.240 nan 0.000 0.443 62 L N 3.381 124.488 121.223 -0.195 0.000 2.333 62 L HA 0.673 5.015 4.340 0.004 0.000 0.269 62 L C -0.990 175.665 176.870 -0.359 0.000 1.010 62 L CA -1.022 53.729 54.840 -0.148 0.000 0.818 62 L CB 1.327 43.347 42.059 -0.064 0.000 1.306 62 L HN 0.627 nan 8.230 nan 0.000 0.430 63 Y N 0.685 121.024 120.300 0.064 0.000 2.576 63 Y HA 0.649 5.203 4.550 0.007 0.000 0.346 63 Y C -0.634 175.325 175.900 0.100 0.000 1.018 63 Y CA -0.850 57.309 58.100 0.098 0.000 1.050 63 Y CB 1.721 40.259 38.460 0.129 0.000 1.280 63 Y HN 0.470 nan 8.280 nan 0.000 0.474 64 Q N 0.199 120.148 119.800 0.249 0.000 2.636 64 Q HA -0.122 4.220 4.340 0.004 0.000 0.197 64 Q C 0.767 176.767 176.000 0.001 0.000 1.323 64 Q CA 0.553 56.433 55.803 0.129 0.000 0.441 64 Q CB -0.844 27.975 28.738 0.135 0.000 0.598 64 Q HN 1.008 nan 8.270 nan 0.000 0.320 65 S N 1.620 117.300 115.700 -0.034 0.000 2.374 65 S HA -0.257 4.215 4.470 0.004 0.000 0.227 65 S C 1.120 175.638 174.600 -0.137 0.000 1.037 65 S CA 1.991 60.119 58.200 -0.119 0.000 1.024 65 S CB -0.135 63.004 63.200 -0.103 0.000 0.861 65 S HN 0.661 nan 8.310 nan 0.000 0.456 66 N N 0.935 119.588 118.700 -0.078 0.000 2.331 66 N HA 0.012 4.755 4.740 0.004 0.000 0.180 66 N C 1.636 177.054 175.510 -0.154 0.000 1.019 66 N CA 1.430 54.426 53.050 -0.091 0.000 0.881 66 N CB -0.391 38.086 38.487 -0.017 0.000 0.972 66 N HN 0.424 nan 8.380 nan 0.000 0.435 67 T N 0.793 115.283 114.554 -0.107 0.000 2.777 67 T HA 0.018 4.371 4.350 0.004 0.000 0.266 67 T C 1.865 176.455 174.700 -0.184 0.000 1.040 67 T CA 0.720 62.760 62.100 -0.100 0.000 1.141 67 T CB -0.145 68.713 68.868 -0.017 0.000 0.868 67 T HN 0.170 nan 8.240 nan 0.000 0.444 68 I N 0.724 121.135 120.570 -0.264 0.000 2.179 68 I HA -0.131 4.041 4.170 0.004 0.000 0.242 68 I C 2.262 178.088 176.117 -0.485 0.000 1.088 68 I CA 1.166 62.188 61.300 -0.463 0.000 1.357 68 I CB -0.427 37.175 38.000 -0.664 0.000 1.051 68 I HN 0.179 nan 8.210 nan 0.000 0.409 69 L N 0.188 121.146 121.223 -0.441 0.000 2.017 69 L HA -0.213 4.129 4.340 0.004 0.000 0.208 69 L C 2.815 179.200 176.870 -0.809 0.000 1.073 69 L CA 1.521 56.066 54.840 -0.490 0.000 0.745 69 L CB -0.507 41.374 42.059 -0.297 0.000 0.894 69 L HN 0.159 nan 8.230 nan 0.000 0.432 70 R N -1.390 118.591 120.500 -0.865 0.000 2.092 70 R HA -0.197 4.146 4.340 0.004 0.000 0.231 70 R C 2.309 178.400 176.300 -0.348 0.000 1.119 70 R CA 1.377 56.937 56.100 -0.900 0.000 0.970 70 R CB -0.441 29.592 30.300 -0.445 0.000 0.864 70 R HN 0.384 nan 8.270 nan 0.000 0.440 71 H N 0.631 119.514 119.070 -0.313 0.000 2.293 71 H HA -0.098 4.461 4.556 0.005 0.000 0.300 71 H C 1.686 176.916 175.328 -0.164 0.000 1.082 71 H CA 1.512 57.455 56.048 -0.174 0.000 1.308 71 H CB -0.066 29.599 29.762 -0.161 0.000 1.375 71 H HN -0.024 nan 8.280 nan 0.000 0.495 72 L N 0.227 121.211 121.223 -0.398 0.000 2.083 72 L HA -0.003 4.340 4.340 0.004 0.000 0.209 72 L C 2.785 179.501 176.870 -0.256 0.000 1.083 72 L CA 1.865 56.465 54.840 -0.399 0.000 0.752 72 L CB -1.457 40.328 42.059 -0.456 0.000 0.899 72 L HN 0.578 nan 8.230 nan 0.000 0.433 73 G N -1.296 107.363 108.800 -0.234 0.000 2.418 73 G HA2 -0.293 3.669 3.960 0.004 0.000 0.217 73 G HA3 -0.293 3.669 3.960 0.004 0.000 0.217 73 G C 1.915 176.888 174.900 0.121 0.000 1.158 73 G CA 0.761 45.851 45.100 -0.016 0.000 0.771 73 G HN 0.297 nan 8.290 nan 0.000 0.545 74 R N 0.203 120.774 120.500 0.119 0.000 2.066 74 R HA -0.072 4.271 4.340 0.004 0.000 0.232 74 R C 2.918 179.214 176.300 -0.006 0.000 1.131 74 R CA 2.038 58.217 56.100 0.132 0.000 0.955 74 R CB -0.433 29.917 30.300 0.083 0.000 0.851 74 R HN 0.465 nan 8.270 nan 0.000 0.432 75 T N -1.677 112.802 114.554 -0.125 0.000 2.985 75 T HA -0.009 4.343 4.350 0.004 0.000 0.266 75 T C 1.402 176.072 174.700 -0.050 0.000 1.076 75 T CA 0.505 62.537 62.100 -0.113 0.000 1.135 75 T CB 0.117 68.857 68.868 -0.214 0.000 0.890 75 T HN 0.069 nan 8.240 nan 0.000 0.480 76 L N 1.159 122.351 121.223 -0.051 0.000 2.607 76 L HA 0.506 4.848 4.340 0.004 0.000 0.228 76 L C 1.724 178.597 176.870 0.005 0.000 1.123 76 L CA 0.377 55.205 54.840 -0.020 0.000 0.890 76 L CB -0.578 41.453 42.059 -0.048 0.000 1.103 76 L HN 0.607 nan 8.230 nan 0.000 0.468 77 G N 0.593 109.409 108.800 0.026 0.000 2.225 77 G HA2 -0.262 3.700 3.960 0.004 0.000 0.264 77 G HA3 -0.262 3.700 3.960 0.004 0.000 0.264 77 G C 0.287 175.220 174.900 0.055 0.000 1.060 77 G CA 0.353 45.480 45.100 0.045 0.000 0.833 77 G HN 0.324 nan 8.290 nan 0.000 0.498 78 L N -0.951 120.329 121.223 0.095 0.000 2.999 78 L HA 0.442 4.785 4.340 0.004 0.000 0.263 78 L C 0.192 177.169 176.870 0.178 0.000 1.320 78 L CA -0.677 54.213 54.840 0.084 0.000 0.913 78 L CB 0.353 42.466 42.059 0.091 0.000 1.296 78 L HN 0.165 nan 8.230 nan 0.000 0.546 79 Y N 1.082 121.432 120.300 0.083 0.000 2.685 79 Y HA 0.530 5.082 4.550 0.004 0.000 0.257 79 Y C 0.797 176.722 175.900 0.042 0.000 1.053 79 Y CA -0.525 57.654 58.100 0.132 0.000 1.106 79 Y CB 0.846 39.409 38.460 0.171 0.000 1.193 79 Y HN 0.368 nan 8.280 nan 0.000 0.602 80 G N 1.447 110.346 108.800 0.166 0.000 2.730 80 G HA2 -0.265 3.697 3.960 0.004 0.000 0.686 80 G HA3 -0.265 3.697 3.960 0.004 0.000 0.686 80 G C 0.573 175.512 174.900 0.066 0.000 1.343 80 G CA -0.161 44.997 45.100 0.097 0.000 0.826 80 G HN 0.463 nan 8.290 nan 0.000 0.582 81 K N -0.439 119.984 120.400 0.038 0.000 2.356 81 K HA 0.308 4.631 4.320 0.004 0.000 0.195 81 K C 0.498 177.109 176.600 0.018 0.000 1.037 81 K CA 1.425 57.727 56.287 0.024 0.000 1.014 81 K CB 0.251 32.762 32.500 0.019 0.000 0.815 81 K HN 0.852 nan 8.250 nan 0.000 0.507 82 D N -1.022 119.390 120.400 0.020 0.000 2.759 82 D HA 0.008 4.651 4.640 0.004 0.000 0.321 82 D C 0.346 176.648 176.300 0.004 0.000 1.267 82 D CA -0.790 53.214 54.000 0.007 0.000 0.933 82 D CB 0.579 41.383 40.800 0.006 0.000 1.431 82 D HN -0.115 nan 8.370 nan 0.000 0.504 83 Q N -0.783 119.012 119.800 -0.008 0.000 2.124 83 Q HA -0.211 4.131 4.340 0.004 0.000 0.202 83 Q C 1.805 177.810 176.000 0.008 0.000 0.977 83 Q CA 1.667 57.462 55.803 -0.013 0.000 0.850 83 Q CB -0.015 28.713 28.738 -0.018 0.000 0.901 83 Q HN 0.588 nan 8.270 nan 0.000 0.429 84 Q N 0.963 120.770 119.800 0.012 0.000 2.050 84 Q HA -0.210 4.132 4.340 0.004 0.000 0.202 84 Q C 1.701 177.718 176.000 0.029 0.000 0.980 84 Q CA 1.382 57.195 55.803 0.017 0.000 0.840 84 Q CB 0.147 28.892 28.738 0.012 0.000 0.898 84 Q HN 0.384 nan 8.270 nan 0.000 0.424 85 E N -0.169 120.051 120.200 0.034 0.000 2.106 85 E HA -0.177 4.175 4.350 0.004 0.000 0.192 85 E C 1.922 178.572 176.600 0.084 0.000 0.984 85 E CA 0.737 57.164 56.400 0.044 0.000 0.806 85 E CB -0.106 29.618 29.700 0.040 0.000 0.750 85 E HN 0.477 nan 8.360 nan 0.000 0.458 86 A N 1.653 124.540 122.820 0.112 0.000 1.908 86 A HA -0.150 4.172 4.320 0.004 0.000 0.218 86 A C 2.406 180.124 177.584 0.223 0.000 1.181 86 A CA 1.761 53.934 52.037 0.227 0.000 0.627 86 A CB -0.571 18.451 19.000 0.037 0.000 0.818 86 A HN 0.295 nan 8.150 nan 0.000 0.445 87 A N -0.280 122.608 122.820 0.113 0.000 1.902 87 A HA -0.013 4.309 4.320 0.004 0.000 0.217 87 A C 2.150 179.779 177.584 0.075 0.000 1.181 87 A CA 1.455 53.548 52.037 0.093 0.000 0.623 87 A CB -0.579 18.451 19.000 0.050 0.000 0.818 87 A HN 0.479 nan 8.150 nan 0.000 0.443 88 L N -0.568 120.684 121.223 0.049 0.000 2.093 88 L HA -0.135 4.207 4.340 0.004 0.000 0.208 88 L C 2.467 179.334 176.870 -0.004 0.000 1.085 88 L CA 0.829 55.679 54.840 0.017 0.000 0.755 88 L CB -0.592 41.470 42.059 0.005 0.000 0.904 88 L HN 0.229 nan 8.230 nan 0.000 0.435 89 V N -0.233 119.676 119.914 -0.008 0.000 2.343 89 V HA -0.282 3.840 4.120 0.004 0.000 0.247 89 V C 2.136 178.153 176.094 -0.127 0.000 1.051 89 V CA 1.838 64.049 62.300 -0.148 0.000 1.036 89 V CB -0.467 31.225 31.823 -0.219 0.000 0.654 89 V HN 0.426 nan 8.190 nan 0.000 0.451 90 D N -0.632 119.811 120.400 0.071 0.000 2.117 90 D HA -0.189 4.454 4.640 0.004 0.000 0.197 90 D C 2.064 178.410 176.300 0.077 0.000 0.987 90 D CA 1.487 55.573 54.000 0.144 0.000 0.829 90 D CB -0.222 40.707 40.800 0.214 0.000 0.961 90 D HN 0.385 nan 8.370 nan 0.000 0.460 91 M N 0.371 120.000 119.600 0.049 0.000 2.159 91 M HA -0.167 4.316 4.480 0.004 0.000 0.263 91 M C 1.881 178.199 176.300 0.031 0.000 1.063 91 M CA 1.167 56.484 55.300 0.029 0.000 1.110 91 M CB 0.154 32.759 32.600 0.008 0.000 1.374 91 M HN -0.150 nan 8.290 nan 0.000 0.411 92 V N 0.668 120.594 119.914 0.021 0.000 2.307 92 V HA -0.275 3.848 4.120 0.004 0.000 0.245 92 V C 2.218 178.371 176.094 0.098 0.000 1.045 92 V CA 2.103 64.451 62.300 0.081 0.000 1.024 92 V CB -1.137 30.695 31.823 0.015 0.000 0.651 92 V HN 0.612 nan 8.190 nan 0.000 0.449 93 N N 0.106 118.812 118.700 0.010 0.000 2.166 93 N HA -0.210 4.533 4.740 0.004 0.000 0.186 93 N C 1.497 177.065 175.510 0.097 0.000 1.019 93 N CA 1.716 54.794 53.050 0.046 0.000 0.856 93 N CB -0.045 38.511 38.487 0.114 0.000 0.993 93 N HN 0.452 nan 8.380 nan 0.000 0.426 94 D N -0.157 120.301 120.400 0.097 0.000 2.117 94 D HA -0.080 4.562 4.640 0.004 0.000 0.197 94 D C 1.807 178.170 176.300 0.104 0.000 0.987 94 D CA 1.090 55.144 54.000 0.090 0.000 0.829 94 D CB -0.750 40.093 40.800 0.071 0.000 0.961 94 D HN 0.397 nan 8.370 nan 0.000 0.460 95 G N 0.446 109.327 108.800 0.135 0.000 2.402 95 G HA2 -0.189 3.773 3.960 0.004 0.000 0.216 95 G HA3 -0.189 3.773 3.960 0.004 0.000 0.216 95 G C 1.843 176.937 174.900 0.325 0.000 1.162 95 G CA 0.705 45.926 45.100 0.202 0.000 0.777 95 G HN 0.234 nan 8.290 nan 0.000 0.539 96 V N 0.969 121.031 119.914 0.247 0.000 2.343 96 V HA -0.167 3.955 4.120 0.004 0.000 0.247 96 V C 2.676 178.817 176.094 0.078 0.000 1.051 96 V CA 2.320 64.649 62.300 0.048 0.000 1.036 96 V CB -0.322 31.453 31.823 -0.080 0.000 0.654 96 V HN 0.500 nan 8.190 nan 0.000 0.451 97 E N 0.761 121.016 120.200 0.093 0.000 2.085 97 E HA -0.244 4.109 4.350 0.004 0.000 0.194 97 E C 1.757 178.424 176.600 0.112 0.000 0.994 97 E CA 1.857 58.313 56.400 0.093 0.000 0.801 97 E CB -0.409 29.340 29.700 0.082 0.000 0.743 97 E HN 0.594 nan 8.360 nan 0.000 0.453 98 D N -0.266 120.203 120.400 0.114 0.000 2.104 98 D HA -0.156 4.487 4.640 0.004 0.000 0.194 98 D C 1.853 178.240 176.300 0.145 0.000 0.994 98 D CA 1.065 55.133 54.000 0.113 0.000 0.830 98 D CB -0.385 40.469 40.800 0.090 0.000 0.959 98 D HN 0.229 nan 8.370 nan 0.000 0.452 99 L N 0.824 122.144 121.223 0.161 0.000 2.093 99 L HA -0.032 4.310 4.340 0.004 0.000 0.208 99 L C 2.194 179.236 176.870 0.287 0.000 1.085 99 L CA 1.440 56.397 54.840 0.195 0.000 0.755 99 L CB -0.412 41.730 42.059 0.138 0.000 0.904 99 L HN -0.126 nan 8.230 nan 0.000 0.435 100 R N -1.421 119.213 120.500 0.225 0.000 2.081 100 R HA -0.185 4.158 4.340 0.004 0.000 0.235 100 R C 2.350 178.834 176.300 0.307 0.000 1.131 100 R CA 1.919 58.174 56.100 0.259 0.000 0.960 100 R CB -0.616 29.779 30.300 0.158 0.000 0.856 100 R HN 0.498 nan 8.270 nan 0.000 0.436 101 C N 0.764 120.201 119.300 0.229 0.000 2.429 101 C HA -0.054 4.409 4.460 0.004 0.000 0.277 101 C C 2.386 177.514 174.990 0.231 0.000 1.262 101 C CA 0.904 60.043 59.018 0.201 0.000 1.733 101 C CB -0.603 27.222 27.740 0.142 0.000 2.010 101 C HN 0.519 nan 8.230 nan 0.000 0.483 102 K N -0.475 120.092 120.400 0.278 0.000 2.057 102 K HA -0.174 4.148 4.320 0.004 0.000 0.206 102 K C 1.946 178.777 176.600 0.385 0.000 1.050 102 K CA 1.606 58.096 56.287 0.338 0.000 0.935 102 K CB -0.421 32.306 32.500 0.378 0.000 0.715 102 K HN 0.646 nan 8.250 nan 0.000 0.439 103 Y N 1.824 122.309 120.300 0.309 0.000 2.128 103 Y HA -0.216 4.337 4.550 0.005 0.000 0.284 103 Y C 1.879 177.786 175.900 0.012 0.000 1.154 103 Y CA 1.440 59.594 58.100 0.090 0.000 1.149 103 Y CB -0.176 38.383 38.460 0.165 0.000 0.976 103 Y HN -0.076 nan 8.280 nan 0.000 0.505 104 I N -0.794 119.894 120.570 0.198 0.000 2.226 104 I HA -0.316 3.857 4.170 0.004 0.000 0.245 104 I C 2.798 179.000 176.117 0.142 0.000 1.100 104 I CA 1.613 63.032 61.300 0.199 0.000 1.374 104 I CB -0.618 37.574 38.000 0.320 0.000 1.057 104 I HN 0.261 nan 8.210 nan 0.000 0.413 105 S N 0.959 116.726 115.700 0.112 0.000 2.356 105 S HA -0.203 4.270 4.470 0.004 0.000 0.223 105 S C 2.018 176.624 174.600 0.010 0.000 1.032 105 S CA 1.515 59.769 58.200 0.090 0.000 1.005 105 S CB -0.342 62.920 63.200 0.104 0.000 0.867 105 S HN 0.345 nan 8.310 nan 0.000 0.449 106 L N 1.892 123.053 121.223 -0.104 0.000 1.976 106 L HA -0.041 4.301 4.340 0.004 0.000 0.209 106 L C 2.123 178.874 176.870 -0.198 0.000 1.071 106 L CA 1.835 56.543 54.840 -0.220 0.000 0.746 106 L CB -0.724 41.004 42.059 -0.552 0.000 0.890 106 L HN 0.298 nan 8.230 nan 0.000 0.432 107 I N -0.805 119.552 120.570 -0.355 0.000 2.151 107 I HA -0.342 3.831 4.170 0.004 0.000 0.243 107 I C 2.499 178.377 176.117 -0.397 0.000 1.080 107 I CA 1.977 63.030 61.300 -0.411 0.000 1.339 107 I CB -1.385 36.151 38.000 -0.774 0.000 1.039 107 I HN 0.345 nan 8.210 nan 0.000 0.409 108 Y N 0.311 120.550 120.300 -0.100 0.000 2.476 108 Y HA -0.011 4.542 4.550 0.005 0.000 0.283 108 Y C 2.642 178.520 175.900 -0.037 0.000 1.109 108 Y CA 0.914 58.974 58.100 -0.066 0.000 1.246 108 Y CB -0.648 37.779 38.460 -0.054 0.000 1.068 108 Y HN 0.077 nan 8.280 nan 0.000 0.552 109 T N -0.199 114.420 114.554 0.108 0.000 2.837 109 T HA -0.038 4.315 4.350 0.004 0.000 0.248 109 T C 0.429 175.154 174.700 0.042 0.000 1.033 109 T CA 1.145 63.287 62.100 0.070 0.000 1.150 109 T CB -0.378 68.526 68.868 0.061 0.000 0.865 109 T HN 0.415 nan 8.240 nan 0.000 0.425 110 N N -0.211 118.505 118.700 0.027 0.000 2.751 110 N HA 0.192 4.935 4.740 0.004 0.000 0.234 110 N C -0.023 175.493 175.510 0.011 0.000 1.403 110 N CA -0.521 52.544 53.050 0.025 0.000 0.747 110 N CB -0.097 38.402 38.487 0.020 0.000 1.326 110 N HN 0.107 nan 8.380 nan 0.000 0.532 111 Y N 1.658 121.890 120.300 -0.113 0.000 2.089 111 Y HA -0.113 4.439 4.550 0.003 0.000 0.282 111 Y C 1.702 177.546 175.900 -0.094 0.000 1.139 111 Y CA 1.871 59.883 58.100 -0.147 0.000 1.123 111 Y CB 0.182 38.534 38.460 -0.181 0.000 0.980 111 Y HN 0.455 nan 8.280 nan 0.000 0.493 112 E N 0.415 120.711 120.200 0.160 0.000 2.033 112 E HA -0.248 4.104 4.350 0.004 0.000 0.199 112 E C 2.302 178.893 176.600 -0.016 0.000 1.011 112 E CA 1.870 58.319 56.400 0.080 0.000 0.815 112 E CB -0.755 28.996 29.700 0.085 0.000 0.755 112 E HN 0.558 nan 8.360 nan 0.000 0.451 113 A N -0.065 122.749 122.820 -0.009 0.000 1.970 113 A HA 0.088 4.411 4.320 0.004 0.000 0.216 113 A C 2.296 179.861 177.584 -0.031 0.000 1.170 113 A CA 1.441 53.469 52.037 -0.014 0.000 0.645 113 A CB -0.615 18.386 19.000 0.002 0.000 0.816 113 A HN 0.324 nan 8.150 nan 0.000 0.447 114 G N -0.826 107.942 108.800 -0.053 0.000 2.838 114 G HA2 -0.017 3.945 3.960 0.004 0.000 0.210 114 G HA3 -0.017 3.945 3.960 0.004 0.000 0.210 114 G C 1.397 176.255 174.900 -0.070 0.000 1.153 114 G CA 0.703 45.779 45.100 -0.040 0.000 0.778 114 G HN 0.520 nan 8.290 nan 0.000 0.539 115 K N 0.747 121.021 120.400 -0.211 0.000 2.044 115 K HA -0.175 4.147 4.320 0.004 0.000 0.210 115 K C 1.776 178.335 176.600 -0.069 0.000 1.049 115 K CA 1.850 57.973 56.287 -0.274 0.000 0.927 115 K CB -0.047 32.141 32.500 -0.520 0.000 0.713 115 K HN 0.110 nan 8.250 nan 0.000 0.443 116 D N 0.788 121.161 120.400 -0.045 0.000 2.117 116 D HA -0.141 4.501 4.640 0.004 0.000 0.197 116 D C 1.605 177.927 176.300 0.037 0.000 0.987 116 D CA 1.153 55.154 54.000 0.002 0.000 0.829 116 D CB -0.371 40.426 40.800 -0.005 0.000 0.961 116 D HN 0.264 nan 8.370 nan 0.000 0.460 117 D N -0.543 119.882 120.400 0.041 0.000 2.144 117 D HA -0.144 4.498 4.640 0.004 0.000 0.200 117 D C 1.894 178.238 176.300 0.073 0.000 0.978 117 D CA 0.514 54.543 54.000 0.047 0.000 0.833 117 D CB -0.387 40.438 40.800 0.042 0.000 0.961 117 D HN 0.266 nan 8.370 nan 0.000 0.470 118 Y N 1.329 121.620 120.300 -0.015 0.000 2.145 118 Y HA -0.231 4.321 4.550 0.004 0.000 0.286 118 Y C 2.242 178.166 175.900 0.040 0.000 1.145 118 Y CA 1.257 59.364 58.100 0.011 0.000 1.148 118 Y CB -0.278 38.172 38.460 -0.016 0.000 0.981 118 Y HN -0.203 nan 8.280 nan 0.000 0.507 119 V N 0.551 120.605 119.914 0.233 0.000 2.407 119 V HA -0.304 3.819 4.120 0.004 0.000 0.248 119 V C 2.112 178.251 176.094 0.075 0.000 1.055 119 V CA 2.222 64.622 62.300 0.168 0.000 1.049 119 V CB -0.574 31.331 31.823 0.137 0.000 0.662 119 V HN 0.349 nan 8.190 nan 0.000 0.455 120 K N 0.519 120.946 120.400 0.045 0.000 2.097 120 K HA -0.048 4.275 4.320 0.004 0.000 0.205 120 K C 2.165 178.766 176.600 0.001 0.000 1.050 120 K CA 1.429 57.730 56.287 0.024 0.000 0.938 120 K CB -0.333 32.178 32.500 0.017 0.000 0.718 120 K HN 0.474 nan 8.250 nan 0.000 0.442 121 A N 1.212 124.008 122.820 -0.040 0.000 2.119 121 A HA 0.002 4.325 4.320 0.004 0.000 0.216 121 A C 1.939 179.462 177.584 -0.102 0.000 1.152 121 A CA 0.409 52.398 52.037 -0.080 0.000 0.708 121 A CB -0.376 18.549 19.000 -0.125 0.000 0.805 121 A HN 0.180 nan 8.150 nan 0.000 0.460 122 L N -0.084 121.081 121.223 -0.096 0.000 1.997 122 L HA -0.172 4.171 4.340 0.004 0.000 0.216 122 L C -0.475 176.405 176.870 0.016 0.000 1.074 122 L CA 2.252 57.057 54.840 -0.058 0.000 0.763 122 L CB -1.234 40.864 42.059 0.066 0.000 0.890 122 L HN 0.237 nan 8.230 nan 0.000 0.434 123 P HA -0.168 nan 4.420 nan 0.000 0.216 123 P C 1.400 178.795 177.300 0.159 0.000 1.153 123 P CA 1.834 65.096 63.100 0.270 0.000 0.858 123 P CB -0.251 31.590 31.700 0.235 0.000 0.789 124 G N -0.701 108.132 108.800 0.055 0.000 2.443 124 G HA2 -0.225 3.738 3.960 0.004 0.000 0.219 124 G HA3 -0.225 3.738 3.960 0.004 0.000 0.219 124 G C 1.515 176.376 174.900 -0.064 0.000 1.131 124 G CA 0.499 45.599 45.100 0.000 0.000 0.775 124 G HN 0.235 nan 8.290 nan 0.000 0.547 125 Q N -0.188 119.563 119.800 -0.082 0.000 2.245 125 Q HA 0.194 4.536 4.340 0.004 0.000 0.201 125 Q C 2.613 178.557 176.000 -0.094 0.000 0.955 125 Q CA 0.448 56.194 55.803 -0.096 0.000 0.870 125 Q CB -0.063 28.612 28.738 -0.105 0.000 0.945 125 Q HN 0.495 nan 8.270 nan 0.000 0.461 126 L N 0.028 121.148 121.223 -0.172 0.000 2.307 126 L HA -0.021 4.321 4.340 0.004 0.000 0.211 126 L C 2.262 178.844 176.870 -0.479 0.000 1.099 126 L CA 0.414 55.079 54.840 -0.292 0.000 0.816 126 L CB -0.198 41.512 42.059 -0.582 0.000 0.952 126 L HN 0.094 nan 8.230 nan 0.000 0.455 127 K N 0.457 120.598 120.400 -0.432 0.000 2.059 127 K HA -0.220 4.102 4.320 0.004 0.000 0.212 127 K C -0.394 176.050 176.600 -0.260 0.000 1.050 127 K CA 1.933 58.064 56.287 -0.260 0.000 0.927 127 K CB -1.076 31.412 32.500 -0.020 0.000 0.714 127 K HN 0.230 nan 8.250 nan 0.000 0.447 128 P HA -0.167 nan 4.420 nan 0.000 0.216 128 P C 0.878 177.866 177.300 -0.520 0.000 1.150 128 P CA 1.356 64.166 63.100 -0.483 0.000 0.843 128 P CB -0.013 31.267 31.700 -0.701 0.000 0.787 129 F N -0.554 119.258 119.950 -0.229 0.000 2.259 129 F HA -0.070 4.459 4.527 0.003 0.000 0.298 129 F C 2.417 178.064 175.800 -0.255 0.000 1.088 129 F CA 1.008 58.858 58.000 -0.251 0.000 1.358 129 F CB -1.152 37.677 39.000 -0.286 0.000 1.040 129 F HN -0.054 nan 8.300 nan 0.000 0.505 130 E N 0.338 120.469 120.200 -0.115 0.000 2.072 130 E HA -0.135 4.217 4.350 0.004 0.000 0.191 130 E C 2.045 178.615 176.600 -0.051 0.000 0.985 130 E CA 1.931 58.291 56.400 -0.068 0.000 0.801 130 E CB -0.470 29.242 29.700 0.020 0.000 0.750 130 E HN 0.215 nan 8.360 nan 0.000 0.452 131 T N 0.934 115.441 114.554 -0.078 0.000 2.746 131 T HA -0.100 4.253 4.350 0.004 0.000 0.267 131 T C 1.820 176.474 174.700 -0.078 0.000 1.039 131 T CA 1.320 63.378 62.100 -0.070 0.000 1.142 131 T CB -0.278 68.535 68.868 -0.092 0.000 0.866 131 T HN 0.118 nan 8.240 nan 0.000 0.444 132 L N 0.245 121.405 121.223 -0.104 0.000 2.012 132 L HA -0.103 4.240 4.340 0.004 0.000 0.210 132 L C 2.468 179.293 176.870 -0.074 0.000 1.073 132 L CA 0.802 55.590 54.840 -0.087 0.000 0.748 132 L CB -0.566 41.441 42.059 -0.086 0.000 0.891 132 L HN 0.207 nan 8.230 nan 0.000 0.431 133 L N 0.053 121.219 121.223 -0.096 0.000 2.012 133 L HA -0.222 4.120 4.340 0.004 0.000 0.210 133 L C 2.960 179.796 176.870 -0.056 0.000 1.073 133 L CA 2.262 57.042 54.840 -0.100 0.000 0.748 133 L CB -1.064 40.906 42.059 -0.148 0.000 0.891 133 L HN 0.430 nan 8.230 nan 0.000 0.431 134 S N -1.463 114.211 115.700 -0.042 0.000 2.419 134 S HA -0.242 4.231 4.470 0.004 0.000 0.235 134 S C 1.695 176.280 174.600 -0.024 0.000 1.019 134 S CA 1.139 59.324 58.200 -0.025 0.000 0.982 134 S CB -0.468 62.723 63.200 -0.014 0.000 0.789 134 S HN 0.631 nan 8.310 nan 0.000 0.490 135 Q N 0.744 120.526 119.800 -0.030 0.000 2.403 135 Q HA 0.268 4.610 4.340 0.004 0.000 0.203 135 Q C -0.083 175.905 176.000 -0.019 0.000 0.932 135 Q CA 0.046 55.834 55.803 -0.025 0.000 0.945 135 Q CB -0.004 28.717 28.738 -0.030 0.000 1.045 135 Q HN 0.546 nan 8.270 nan 0.000 0.511 136 N N 0.792 119.480 118.700 -0.020 0.000 2.626 136 N HA 0.070 4.813 4.740 0.004 0.000 0.242 136 N C -1.141 174.364 175.510 -0.008 0.000 1.005 136 N CA -0.136 52.908 53.050 -0.009 0.000 0.905 136 N CB 0.386 38.871 38.487 -0.003 0.000 1.128 136 N HN -0.016 nan 8.380 nan 0.000 0.512 137 Q N 2.185 121.982 119.800 -0.005 0.000 2.457 137 Q HA -0.207 4.135 4.340 0.004 0.000 0.283 137 Q C 0.699 176.689 176.000 -0.016 0.000 1.234 137 Q CA 0.882 56.680 55.803 -0.008 0.000 0.877 137 Q CB -1.748 26.988 28.738 -0.005 0.000 1.250 137 Q HN 0.996 nan 8.270 nan 0.000 0.481 138 G N -1.620 107.171 108.800 -0.015 0.000 2.203 138 G HA2 -0.174 3.789 3.960 0.004 0.000 0.263 138 G HA3 -0.174 3.789 3.960 0.004 0.000 0.263 138 G C 0.767 175.656 174.900 -0.019 0.000 1.012 138 G CA 0.763 45.853 45.100 -0.016 0.000 0.749 138 G HN 1.632 nan 8.290 nan 0.000 0.512 139 G N -1.039 107.745 108.800 -0.026 0.000 2.153 139 G HA2 -0.318 3.644 3.960 0.004 0.000 0.252 139 G HA3 -0.318 3.644 3.960 0.004 0.000 0.252 139 G C 1.156 176.039 174.900 -0.028 0.000 0.994 139 G CA 1.352 46.433 45.100 -0.031 0.000 0.698 139 G HN 0.804 nan 8.290 nan 0.000 0.521 140 K N -0.101 120.272 120.400 -0.045 0.000 2.305 140 K HA 0.044 4.366 4.320 0.004 0.000 0.199 140 K C 2.299 178.808 176.600 -0.152 0.000 1.047 140 K CA 1.706 57.950 56.287 -0.072 0.000 0.976 140 K CB -0.026 32.440 32.500 -0.057 0.000 0.765 140 K HN 0.724 nan 8.250 nan 0.000 0.474 141 T N -1.909 112.536 114.554 -0.181 0.000 3.166 141 T HA 0.288 4.640 4.350 0.004 0.000 0.182 141 T C 0.602 174.905 174.700 -0.661 0.000 0.810 141 T CA -0.286 61.557 62.100 -0.427 0.000 1.441 141 T CB -0.147 68.606 68.868 -0.192 0.000 2.201 141 T HN -0.108 nan 8.240 nan 0.000 0.414 142 F N -0.817 119.170 119.950 0.061 0.000 2.661 142 F HA 0.655 5.184 4.527 0.004 0.000 0.347 142 F C 1.188 177.024 175.800 0.061 0.000 1.086 142 F CA -1.427 56.637 58.000 0.107 0.000 1.016 142 F CB 0.744 39.752 39.000 0.013 0.000 1.368 142 F HN 0.136 nan 8.300 nan 0.000 0.505 143 I N 0.431 121.154 120.570 0.255 0.000 2.394 143 I HA 0.018 4.191 4.170 0.004 0.000 0.251 143 I C -0.027 176.101 176.117 0.018 0.000 1.136 143 I CA 1.295 62.603 61.300 0.014 0.000 1.425 143 I CB 0.018 37.987 38.000 -0.053 0.000 1.079 143 I HN 0.094 nan 8.210 nan 0.000 0.425 144 V N 0.732 120.677 119.914 0.052 0.000 2.623 144 V HA 0.708 4.830 4.120 0.004 0.000 0.304 144 V C 0.286 176.416 176.094 0.058 0.000 1.054 144 V CA -0.362 61.952 62.300 0.024 0.000 0.882 144 V CB 0.624 32.433 31.823 -0.024 0.000 1.002 144 V HN 0.574 nan 8.190 nan 0.000 0.424 145 G N 4.861 113.697 108.800 0.061 0.000 2.645 145 G HA2 -0.182 3.780 3.960 0.004 0.000 0.246 145 G HA3 -0.182 3.780 3.960 0.004 0.000 0.246 145 G C 0.026 175.016 174.900 0.150 0.000 1.322 145 G CA 0.453 45.597 45.100 0.075 0.000 0.898 145 G HN 1.175 nan 8.290 nan 0.000 0.573 146 D N -0.184 120.305 120.400 0.149 0.000 2.462 146 D HA 0.264 4.906 4.640 0.004 0.000 0.221 146 D C 0.730 177.213 176.300 0.305 0.000 1.173 146 D CA 0.401 54.550 54.000 0.249 0.000 0.831 146 D CB 0.249 41.134 40.800 0.141 0.000 1.001 146 D HN 0.708 nan 8.370 nan 0.000 0.499 147 Q N 0.069 119.904 119.800 0.058 0.000 2.394 147 Q HA 0.439 4.782 4.340 0.004 0.000 0.273 147 Q C -0.629 174.833 176.000 -0.896 0.000 1.089 147 Q CA -1.081 54.523 55.803 -0.331 0.000 0.812 147 Q CB 3.023 31.659 28.738 -0.170 0.000 1.353 147 Q HN 0.171 nan 8.270 nan 0.000 0.438 148 I N 1.590 121.314 120.570 -1.409 0.000 2.754 148 I HA 0.081 4.254 4.170 0.004 0.000 0.285 148 I C -0.190 175.635 176.117 -0.488 0.000 1.166 148 I CA 0.619 61.199 61.300 -1.200 0.000 1.417 148 I CB 0.564 37.989 38.000 -0.958 0.000 1.382 148 I HN 0.782 nan 8.210 nan 0.000 0.588 149 S N 4.948 120.428 115.700 -0.367 0.000 2.704 149 S HA 0.355 4.827 4.470 0.004 0.000 0.296 149 S C 0.522 175.025 174.600 -0.161 0.000 1.138 149 S CA -0.666 57.393 58.200 -0.235 0.000 0.875 149 S CB 1.129 64.129 63.200 -0.332 0.000 1.151 149 S HN 0.648 nan 8.310 nan 0.000 0.500 150 F N 0.133 120.030 119.950 -0.088 0.000 2.269 150 F HA 0.217 4.746 4.527 0.004 0.000 0.301 150 F C 2.194 177.977 175.800 -0.029 0.000 1.082 150 F CA 0.735 58.728 58.000 -0.012 0.000 1.360 150 F CB -1.055 37.834 39.000 -0.184 0.000 1.041 150 F HN 0.640 nan 8.300 nan 0.000 0.512 151 A N 0.705 123.033 122.820 -0.820 0.000 1.972 151 A HA -0.159 4.164 4.320 0.004 0.000 0.219 151 A C 2.026 179.485 177.584 -0.208 0.000 1.169 151 A CA 1.760 53.494 52.037 -0.504 0.000 0.635 151 A CB -0.932 17.716 19.000 -0.586 0.000 0.810 151 A HN 0.489 nan 8.150 nan 0.000 0.446 152 D N -1.099 119.176 120.400 -0.210 0.000 2.097 152 D HA -0.156 4.487 4.640 0.004 0.000 0.195 152 D C 1.664 177.864 176.300 -0.167 0.000 0.989 152 D CA 1.500 55.421 54.000 -0.133 0.000 0.827 152 D CB -0.282 40.363 40.800 -0.258 0.000 0.966 152 D HN 0.607 nan 8.370 nan 0.000 0.456 153 Y N 1.125 121.391 120.300 -0.056 0.000 2.181 153 Y HA -0.150 4.403 4.550 0.004 0.000 0.288 153 Y C 2.295 178.168 175.900 -0.045 0.000 1.146 153 Y CA 0.869 58.934 58.100 -0.058 0.000 1.164 153 Y CB -0.581 37.830 38.460 -0.082 0.000 0.982 153 Y HN -0.049 nan 8.280 nan 0.000 0.515 154 N N 0.420 119.182 118.700 0.103 0.000 2.142 154 N HA -0.144 4.599 4.740 0.004 0.000 0.186 154 N C 1.783 177.274 175.510 -0.032 0.000 1.023 154 N CA 0.911 53.983 53.050 0.037 0.000 0.852 154 N CB -0.437 38.075 38.487 0.042 0.000 0.998 154 N HN 0.301 nan 8.380 nan 0.000 0.424 155 L N 0.327 121.504 121.223 -0.075 0.000 2.056 155 L HA 0.006 4.349 4.340 0.004 0.000 0.207 155 L C 2.098 178.932 176.870 -0.059 0.000 1.078 155 L CA 1.264 56.003 54.840 -0.169 0.000 0.749 155 L CB -1.071 40.870 42.059 -0.198 0.000 0.901 155 L HN 0.244 nan 8.230 nan 0.000 0.433 156 L N -0.018 121.224 121.223 0.032 0.000 2.012 156 L HA -0.258 4.085 4.340 0.004 0.000 0.210 156 L C 2.189 179.075 176.870 0.027 0.000 1.073 156 L CA 2.427 57.283 54.840 0.028 0.000 0.748 156 L CB -1.087 40.942 42.059 -0.050 0.000 0.891 156 L HN 0.542 nan 8.230 nan 0.000 0.431 157 D N -1.064 119.359 120.400 0.038 0.000 2.104 157 D HA -0.259 4.383 4.640 0.004 0.000 0.194 157 D C 2.179 178.488 176.300 0.015 0.000 0.994 157 D CA 1.611 55.645 54.000 0.057 0.000 0.830 157 D CB -0.220 40.622 40.800 0.070 0.000 0.959 157 D HN 0.320 nan 8.370 nan 0.000 0.452 158 L N 0.104 121.310 121.223 -0.027 0.000 2.042 158 L HA -0.124 4.219 4.340 0.004 0.000 0.210 158 L C 2.191 179.092 176.870 0.052 0.000 1.076 158 L CA 1.554 56.376 54.840 -0.031 0.000 0.749 158 L CB -0.450 41.520 42.059 -0.150 0.000 0.893 158 L HN 0.215 nan 8.230 nan 0.000 0.432 159 L N -1.563 119.650 121.223 -0.016 0.000 2.056 159 L HA -0.225 4.117 4.340 0.004 0.000 0.207 159 L C 2.513 179.437 176.870 0.090 0.000 1.078 159 L CA 1.188 56.043 54.840 0.024 0.000 0.749 159 L CB -0.638 41.432 42.059 0.018 0.000 0.901 159 L HN 0.292 nan 8.230 nan 0.000 0.433 160 L N 0.331 121.598 121.223 0.073 0.000 2.012 160 L HA -0.240 4.102 4.340 0.004 0.000 0.210 160 L C 2.609 179.525 176.870 0.077 0.000 1.073 160 L CA 1.678 56.569 54.840 0.086 0.000 0.748 160 L CB -0.583 41.538 42.059 0.104 0.000 0.891 160 L HN 0.360 nan 8.230 nan 0.000 0.431 161 I N -3.394 117.191 120.570 0.026 0.000 2.493 161 I HA -0.238 3.934 4.170 0.004 0.000 0.254 161 I C 2.121 178.191 176.117 -0.078 0.000 1.160 161 I CA 1.462 62.720 61.300 -0.070 0.000 1.445 161 I CB -0.646 37.180 38.000 -0.290 0.000 1.086 161 I HN 0.213 nan 8.210 nan 0.000 0.433 162 H N 1.252 120.316 119.070 -0.011 0.000 2.470 162 H HA 0.053 4.611 4.556 0.004 0.000 0.289 162 H C 2.019 177.413 175.328 0.110 0.000 1.033 162 H CA 1.263 57.365 56.048 0.090 0.000 1.331 162 H CB 0.075 29.891 29.762 0.090 0.000 1.414 162 H HN 0.457 nan 8.280 nan 0.000 0.545 163 E N -0.090 120.215 120.200 0.175 0.000 2.150 163 E HA -0.103 4.250 4.350 0.004 0.000 0.193 163 E C 1.941 178.607 176.600 0.110 0.000 0.985 163 E CA 0.933 57.415 56.400 0.137 0.000 0.814 163 E CB 0.207 29.974 29.700 0.111 0.000 0.752 163 E HN 0.243 nan 8.360 nan 0.000 0.466 164 V N 1.217 121.188 119.914 0.096 0.000 2.379 164 V HA -0.208 3.914 4.120 0.004 0.000 0.245 164 V C 2.239 178.389 176.094 0.093 0.000 1.044 164 V CA 1.155 63.504 62.300 0.081 0.000 1.036 164 V CB -0.273 31.590 31.823 0.067 0.000 0.664 164 V HN 0.217 nan 8.190 nan 0.000 0.453 165 L N 0.574 121.862 121.223 0.109 0.000 2.056 165 L HA 0.155 4.498 4.340 0.004 0.000 0.207 165 L C 1.266 178.205 176.870 0.116 0.000 1.078 165 L CA 2.133 57.044 54.840 0.118 0.000 0.749 165 L CB -0.326 41.802 42.059 0.115 0.000 0.901 165 L HN 0.230 nan 8.230 nan 0.000 0.433 166 A N -0.413 122.493 122.820 0.143 0.000 2.943 166 A HA 0.592 4.915 4.320 0.004 0.000 0.327 166 A C -2.551 175.108 177.584 0.125 0.000 1.141 166 A CA -1.189 50.931 52.037 0.138 0.000 0.773 166 A CB -0.258 18.852 19.000 0.182 0.000 1.143 166 A HN 0.091 nan 8.150 nan 0.000 0.463 167 P HA 0.224 nan 4.420 nan 0.000 0.261 167 P C 1.223 178.572 177.300 0.082 0.000 1.173 167 P CA 2.347 65.498 63.100 0.085 0.000 0.760 167 P CB 0.686 32.426 31.700 0.065 0.000 0.783 168 G N 2.481 111.332 108.800 0.085 0.000 2.176 168 G HA2 -0.364 3.599 3.960 0.004 0.000 0.253 168 G HA3 -0.364 3.599 3.960 0.004 0.000 0.253 168 G C 1.151 176.110 174.900 0.099 0.000 0.979 168 G CA 0.149 45.295 45.100 0.077 0.000 0.641 168 G HN 0.690 nan 8.290 nan 0.000 0.530 169 C N -0.902 118.479 119.300 0.136 0.000 2.419 169 C HA 0.355 4.817 4.460 0.004 0.000 0.283 169 C C 2.290 177.436 174.990 0.260 0.000 1.373 169 C CA 1.148 60.277 59.018 0.186 0.000 1.781 169 C CB -0.985 26.881 27.740 0.211 0.000 1.886 169 C HN 0.292 nan 8.230 nan 0.000 0.520 170 L N 1.137 122.491 121.223 0.218 0.000 2.592 170 L HA 0.173 4.516 4.340 0.004 0.000 0.227 170 L C 1.816 178.793 176.870 0.178 0.000 1.127 170 L CA 1.174 56.179 54.840 0.275 0.000 0.884 170 L CB -0.747 41.426 42.059 0.190 0.000 1.065 170 L HN 0.214 nan 8.230 nan 0.000 0.457 171 D N 0.251 120.701 120.400 0.083 0.000 2.178 171 D HA -0.116 4.526 4.640 0.004 0.000 0.201 171 D C 2.078 178.328 176.300 -0.084 0.000 0.980 171 D CA 1.351 55.357 54.000 0.010 0.000 0.842 171 D CB 0.162 40.962 40.800 0.000 0.000 0.948 171 D HN 0.304 nan 8.370 nan 0.000 0.472 172 A N -0.486 122.195 122.820 -0.231 0.000 2.238 172 A HA 0.069 4.392 4.320 0.004 0.000 0.208 172 A C 0.099 177.230 177.584 -0.755 0.000 1.177 172 A CA 0.068 51.787 52.037 -0.530 0.000 0.804 172 A CB -0.235 18.317 19.000 -0.747 0.000 0.823 172 A HN 0.057 nan 8.150 nan 0.000 0.482 173 F N 0.037 119.994 119.950 0.011 0.000 2.564 173 F HA 0.326 4.855 4.527 0.004 0.000 0.368 173 F C -1.628 174.178 175.800 0.010 0.000 1.127 173 F CA -2.468 55.536 58.000 0.007 0.000 1.170 173 F CB 1.418 40.425 39.000 0.011 0.000 1.397 173 F HN -0.005 nan 8.300 nan 0.000 0.493 174 P HA -0.198 nan 4.420 nan 0.000 0.215 174 P C 1.676 179.027 177.300 0.084 0.000 1.153 174 P CA 1.235 64.379 63.100 0.072 0.000 0.853 174 P CB 0.679 32.399 31.700 0.033 0.000 0.788 175 L N -0.807 120.469 121.223 0.088 0.000 2.027 175 L HA -0.082 4.260 4.340 0.004 0.000 0.206 175 L C 2.873 179.788 176.870 0.077 0.000 1.074 175 L CA 1.525 56.401 54.840 0.059 0.000 0.745 175 L CB -1.850 40.224 42.059 0.024 0.000 0.898 175 L HN -0.098 nan 8.230 nan 0.000 0.433 176 L N -1.742 119.533 121.223 0.086 0.000 2.056 176 L HA -0.200 4.142 4.340 0.004 0.000 0.207 176 L C 2.546 179.517 176.870 0.167 0.000 1.078 176 L CA 0.976 55.867 54.840 0.084 0.000 0.749 176 L CB -0.528 41.556 42.059 0.040 0.000 0.901 176 L HN 0.206 nan 8.230 nan 0.000 0.433 177 S N -0.120 115.669 115.700 0.148 0.000 2.353 177 S HA -0.204 4.269 4.470 0.004 0.000 0.222 177 S C 2.163 176.822 174.600 0.097 0.000 1.035 177 S CA 1.394 59.665 58.200 0.119 0.000 1.025 177 S CB -0.286 62.972 63.200 0.098 0.000 0.902 177 S HN 0.507 nan 8.310 nan 0.000 0.440 178 A N 0.175 123.049 122.820 0.090 0.000 1.933 178 A HA -0.116 4.207 4.320 0.004 0.000 0.218 178 A C 1.938 179.565 177.584 0.073 0.000 1.175 178 A CA 1.621 53.694 52.037 0.060 0.000 0.628 178 A CB -0.923 18.104 19.000 0.044 0.000 0.814 178 A HN 0.629 nan 8.150 nan 0.000 0.444 179 Y N 0.677 120.954 120.300 -0.038 0.000 2.145 179 Y HA -0.206 4.347 4.550 0.004 0.000 0.286 179 Y C 2.317 178.185 175.900 -0.052 0.000 1.145 179 Y CA 2.098 60.160 58.100 -0.063 0.000 1.148 179 Y CB -0.441 37.985 38.460 -0.057 0.000 0.981 179 Y HN 0.062 nan 8.280 nan 0.000 0.507 180 V N 0.351 120.299 119.914 0.057 0.000 2.287 180 V HA -0.306 3.817 4.120 0.004 0.000 0.248 180 V C 2.643 178.687 176.094 -0.082 0.000 1.053 180 V CA 2.066 64.338 62.300 -0.047 0.000 1.027 180 V CB -1.641 30.214 31.823 0.053 0.000 0.646 180 V HN 0.652 nan 8.190 nan 0.000 0.447 181 G N -0.536 108.244 108.800 -0.032 0.000 2.446 181 G HA2 -0.325 3.638 3.960 0.004 0.000 0.217 181 G HA3 -0.325 3.638 3.960 0.004 0.000 0.217 181 G C 1.711 176.570 174.900 -0.068 0.000 1.168 181 G CA 1.093 46.172 45.100 -0.035 0.000 0.771 181 G HN 0.452 nan 8.290 nan 0.000 0.551 182 R N -0.134 120.308 120.500 -0.097 0.000 2.070 182 R HA 0.087 4.429 4.340 0.004 0.000 0.233 182 R C 2.599 178.805 176.300 -0.157 0.000 1.137 182 R CA 1.110 57.136 56.100 -0.123 0.000 0.945 182 R CB -0.385 29.827 30.300 -0.146 0.000 0.845 182 R HN 0.371 nan 8.270 nan 0.000 0.430 183 L N 0.060 121.130 121.223 -0.254 0.000 2.093 183 L HA -0.113 4.229 4.340 0.004 0.000 0.208 183 L C 2.324 179.116 176.870 -0.129 0.000 1.085 183 L CA 1.265 55.961 54.840 -0.240 0.000 0.755 183 L CB -0.320 41.476 42.059 -0.439 0.000 0.904 183 L HN 0.251 nan 8.230 nan 0.000 0.435 184 S N -0.019 115.612 115.700 -0.116 0.000 2.474 184 S HA -0.076 4.397 4.470 0.004 0.000 0.235 184 S C 1.940 176.519 174.600 -0.035 0.000 0.997 184 S CA 0.985 59.148 58.200 -0.061 0.000 0.949 184 S CB -0.093 63.077 63.200 -0.049 0.000 0.766 184 S HN 0.483 nan 8.310 nan 0.000 0.517 185 A N 1.169 123.965 122.820 -0.040 0.000 2.169 185 A HA 0.158 4.481 4.320 0.004 0.000 0.212 185 A C 0.909 178.489 177.584 -0.006 0.000 1.153 185 A CA -0.097 51.927 52.037 -0.021 0.000 0.756 185 A CB -0.086 18.898 19.000 -0.027 0.000 0.813 185 A HN 0.340 nan 8.150 nan 0.000 0.471 186 R N 0.623 121.121 120.500 -0.003 0.000 2.480 186 R HA 0.108 4.450 4.340 0.004 0.000 0.303 186 R C -1.762 174.559 176.300 0.035 0.000 0.985 186 R CA -1.105 55.008 56.100 0.022 0.000 1.051 186 R CB 0.001 30.325 30.300 0.039 0.000 0.935 186 R HN 0.165 nan 8.270 nan 0.000 0.410 187 P HA -0.337 nan 4.420 nan 0.000 0.216 187 P C 0.511 177.844 177.300 0.055 0.000 1.151 187 P CA 1.728 64.851 63.100 0.039 0.000 0.953 187 P CB 0.178 31.900 31.700 0.036 0.000 0.789 188 K N -1.067 119.371 120.400 0.063 0.000 2.097 188 K HA -0.113 4.210 4.320 0.004 0.000 0.206 188 K C 2.230 178.897 176.600 0.111 0.000 1.049 188 K CA 1.064 57.400 56.287 0.081 0.000 0.933 188 K CB -0.781 31.761 32.500 0.069 0.000 0.717 188 K HN 0.152 nan 8.250 nan 0.000 0.442 189 L N 1.374 122.656 121.223 0.098 0.000 2.056 189 L HA -0.202 4.141 4.340 0.004 0.000 0.207 189 L C 2.623 179.554 176.870 0.102 0.000 1.078 189 L CA 1.381 56.292 54.840 0.119 0.000 0.749 189 L CB -0.221 41.896 42.059 0.097 0.000 0.901 189 L HN 0.186 nan 8.230 nan 0.000 0.433 190 K N -0.098 120.336 120.400 0.058 0.000 2.032 190 K HA -0.221 4.101 4.320 0.004 0.000 0.209 190 K C 1.984 178.605 176.600 0.035 0.000 1.048 190 K CA 1.514 57.817 56.287 0.027 0.000 0.927 190 K CB -0.113 32.398 32.500 0.020 0.000 0.712 190 K HN 0.353 nan 8.250 nan 0.000 0.441 191 A N 0.719 123.580 122.820 0.068 0.000 1.902 191 A HA -0.175 4.147 4.320 0.004 0.000 0.217 191 A C 2.013 179.656 177.584 0.099 0.000 1.181 191 A CA 1.467 53.548 52.037 0.074 0.000 0.623 191 A CB -0.824 18.228 19.000 0.087 0.000 0.818 191 A HN 0.543 nan 8.150 nan 0.000 0.443 192 F N 0.574 120.523 119.950 -0.002 0.000 2.113 192 F HA -0.083 4.446 4.527 0.004 0.000 0.297 192 F C 1.840 177.600 175.800 -0.067 0.000 1.103 192 F CA 1.597 59.601 58.000 0.007 0.000 1.248 192 F CB -0.318 38.701 39.000 0.033 0.000 0.999 192 F HN 0.123 nan 8.300 nan 0.000 0.475 193 L N -0.110 120.963 121.223 -0.249 0.000 2.191 193 L HA -0.148 4.194 4.340 0.004 0.000 0.212 193 L C 2.453 179.194 176.870 -0.216 0.000 1.103 193 L CA 1.041 55.558 54.840 -0.537 0.000 0.769 193 L CB -0.938 40.903 42.059 -0.364 0.000 0.908 193 L HN 0.281 nan 8.230 nan 0.000 0.438 194 A N -0.759 121.999 122.820 -0.104 0.000 2.238 194 A HA 0.073 4.396 4.320 0.004 0.000 0.210 194 A C 1.294 178.864 177.584 -0.025 0.000 1.179 194 A CA 0.303 52.323 52.037 -0.028 0.000 0.827 194 A CB -0.170 18.825 19.000 -0.009 0.000 0.856 194 A HN 0.392 nan 8.150 nan 0.000 0.488 195 S N -0.350 115.307 115.700 -0.071 0.000 2.592 195 S HA 0.348 4.821 4.470 0.004 0.000 0.271 195 S C -1.788 172.787 174.600 -0.042 0.000 1.326 195 S CA -0.891 57.277 58.200 -0.053 0.000 1.024 195 S CB 0.957 64.123 63.200 -0.057 0.000 0.921 195 S HN 0.028 nan 8.310 nan 0.000 0.527 196 P HA -0.128 nan 4.420 nan 0.000 0.218 196 P C 1.377 178.667 177.300 -0.018 0.000 1.148 196 P CA 1.243 64.335 63.100 -0.014 0.000 0.822 196 P CB 0.028 31.724 31.700 -0.007 0.000 0.784 197 E N -1.920 118.269 120.200 -0.018 0.000 2.130 197 E HA -0.257 4.096 4.350 0.004 0.000 0.196 197 E C 1.703 178.305 176.600 0.003 0.000 0.998 197 E CA 1.166 57.575 56.400 0.013 0.000 0.806 197 E CB -0.297 29.435 29.700 0.053 0.000 0.738 197 E HN 0.287 nan 8.360 nan 0.000 0.459 198 Y N -0.705 119.434 120.300 -0.269 0.000 2.382 198 Y HA 0.010 4.563 4.550 0.005 0.000 0.292 198 Y C 2.000 177.819 175.900 -0.135 0.000 1.151 198 Y CA 0.727 58.655 58.100 -0.286 0.000 1.198 198 Y CB -0.145 37.929 38.460 -0.644 0.000 1.195 198 Y HN -0.154 nan 8.280 nan 0.000 0.530 199 V N 1.635 121.545 119.914 -0.006 0.000 2.332 199 V HA -0.319 3.803 4.120 0.004 0.000 0.248 199 V C 1.157 177.196 176.094 -0.091 0.000 1.055 199 V CA 2.229 64.505 62.300 -0.041 0.000 1.038 199 V CB -0.672 31.170 31.823 0.031 0.000 0.651 199 V HN 0.474 nan 8.190 nan 0.000 0.450 200 N N -0.018 118.642 118.700 -0.067 0.000 2.370 200 N HA 0.155 4.897 4.740 0.004 0.000 0.198 200 N C -0.157 175.317 175.510 -0.059 0.000 1.156 200 N CA 0.113 53.132 53.050 -0.052 0.000 0.839 200 N CB 0.350 38.822 38.487 -0.026 0.000 0.989 200 N HN 0.289 nan 8.380 nan 0.000 0.468 201 L N 2.253 123.416 121.223 -0.099 0.000 2.317 201 L HA 0.468 4.810 4.340 0.004 0.000 0.281 201 L C -2.104 174.702 176.870 -0.106 0.000 1.024 201 L CA -2.232 52.562 54.840 -0.077 0.000 0.810 201 L CB 1.497 43.517 42.059 -0.065 0.000 1.240 201 L HN -0.056 nan 8.230 nan 0.000 0.427 202 P HA 0.213 nan 4.420 nan 0.000 0.278 202 P C 1.032 178.305 177.300 -0.046 0.000 1.238 202 P CA -0.246 62.817 63.100 -0.061 0.000 0.794 202 P CB 1.198 32.871 31.700 -0.045 0.000 0.955 203 I N 0.225 120.769 120.570 -0.045 0.000 2.179 203 I HA -0.167 4.005 4.170 0.004 0.000 0.242 203 I C 1.217 177.378 176.117 0.073 0.000 1.088 203 I CA 1.533 62.836 61.300 0.004 0.000 1.357 203 I CB -0.382 37.634 38.000 0.026 0.000 1.051 203 I HN 0.400 nan 8.210 nan 0.000 0.409 204 N N -0.145 118.576 118.700 0.034 0.000 2.531 204 N HA 0.262 5.004 4.740 0.004 0.000 0.290 204 N C 0.658 176.186 175.510 0.031 0.000 1.257 204 N CA 0.001 53.085 53.050 0.058 0.000 0.863 204 N CB 1.283 39.698 38.487 -0.121 0.000 1.320 204 N HN 0.006 nan 8.380 nan 0.000 0.538 205 G N -0.182 108.691 108.800 0.122 0.000 2.683 205 G HA2 -0.146 3.816 3.960 0.004 0.000 0.213 205 G HA3 -0.146 3.816 3.960 0.004 0.000 0.213 205 G C 0.783 175.687 174.900 0.007 0.000 1.142 205 G CA 0.134 45.260 45.100 0.042 0.000 0.793 205 G HN 0.633 nan 8.290 nan 0.000 0.534 206 N N 0.059 118.744 118.700 -0.025 0.000 2.268 206 N HA 0.197 4.939 4.740 0.004 0.000 0.204 206 N C 1.446 176.856 175.510 -0.167 0.000 1.124 206 N CA 0.365 53.359 53.050 -0.092 0.000 0.838 206 N CB -0.035 38.385 38.487 -0.111 0.000 0.994 206 N HN 0.334 nan 8.380 nan 0.000 0.489 207 G N -0.010 108.693 108.800 -0.160 0.000 2.184 207 G HA2 -0.322 3.640 3.960 0.004 0.000 0.264 207 G HA3 -0.322 3.640 3.960 0.004 0.000 0.264 207 G C -0.236 174.519 174.900 -0.241 0.000 0.975 207 G CA 0.483 45.483 45.100 -0.166 0.000 0.642 207 G HN 0.511 nan 8.290 nan 0.000 0.536 208 K N 0.388 120.579 120.400 -0.348 0.000 2.123 208 K HA 0.658 4.981 4.320 0.004 0.000 0.259 208 K C 0.460 176.845 176.600 -0.359 0.000 0.960 208 K CA -0.260 55.721 56.287 -0.511 0.000 0.872 208 K CB 1.233 33.244 32.500 -0.816 0.000 1.079 208 K HN 0.662 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.640 119.800 -0.267 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 209 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481