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 3dd3_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 0.000 177.056 177.300 -0.407 0.000 1.155 2 P CA 0.000 62.846 63.100 -0.423 0.000 0.800 2 P CB 0.000 31.530 31.700 -0.283 0.000 0.726 3 Y N 0.059 120.325 120.300 -0.056 0.000 2.446 3 Y HA 0.742 5.297 4.550 0.007 0.000 0.338 3 Y C 0.685 176.483 175.900 -0.170 0.000 1.055 3 Y CA -0.517 57.460 58.100 -0.204 0.000 1.101 3 Y CB 2.253 40.670 38.460 -0.072 0.000 1.221 3 Y HN -0.079 nan 8.280 nan 0.000 0.460 4 T N 2.083 116.498 114.554 -0.231 0.000 2.921 4 T HA 0.542 4.897 4.350 0.008 0.000 0.297 4 T C -1.288 173.313 174.700 -0.165 0.000 1.013 4 T CA -0.686 61.349 62.100 -0.109 0.000 0.990 4 T CB 1.500 70.299 68.868 -0.115 0.000 1.023 4 T HN 0.303 nan 8.240 nan 0.000 0.447 5 V N 3.432 123.402 119.914 0.093 0.000 2.378 5 V HA 0.467 4.592 4.120 0.008 0.000 0.288 5 V C -0.334 175.832 176.094 0.121 0.000 1.016 5 V CA -0.726 61.660 62.300 0.143 0.000 0.840 5 V CB 1.708 33.678 31.823 0.245 0.000 0.994 5 V HN 0.772 nan 8.190 nan 0.000 0.431 6 V N 6.237 126.197 119.914 0.076 0.000 2.347 6 V HA 0.601 4.726 4.120 0.008 0.000 0.280 6 V C -0.699 175.447 176.094 0.087 0.000 1.021 6 V CA -0.471 61.866 62.300 0.061 0.000 0.847 6 V CB 0.955 32.797 31.823 0.030 0.000 0.990 6 V HN 0.767 nan 8.190 nan 0.000 0.444 7 Y N 4.240 124.440 120.300 -0.168 0.000 2.750 7 Y HA 0.634 5.188 4.550 0.007 0.000 0.335 7 Y C -0.872 174.826 175.900 -0.336 0.000 1.252 7 Y CA -2.069 55.852 58.100 -0.298 0.000 1.064 7 Y CB 1.511 39.920 38.460 -0.085 0.000 1.321 7 Y HN 0.473 nan 8.280 nan 0.000 0.451 8 F N 2.857 122.394 119.950 -0.688 0.000 2.406 8 F HA 0.385 4.916 4.527 0.007 0.000 0.327 8 F C -1.708 173.906 175.800 -0.311 0.000 1.153 8 F CA -2.166 55.526 58.000 -0.514 0.000 1.218 8 F CB -0.081 38.522 39.000 -0.662 0.000 1.215 8 F HN 0.190 nan 8.300 nan 0.000 0.570 9 P HA 0.096 nan 4.420 nan 0.000 0.232 9 P C -0.881 176.440 177.300 0.035 0.000 1.738 9 P CA 0.288 63.418 63.100 0.050 0.000 0.948 9 P CB -0.369 31.357 31.700 0.043 0.000 1.943 10 V N -2.548 117.397 119.914 0.052 0.000 3.159 10 V HA 0.475 4.600 4.120 0.008 0.000 0.308 10 V C 1.168 177.396 176.094 0.223 0.000 1.190 10 V CA -1.102 61.249 62.300 0.085 0.000 1.037 10 V CB 2.608 34.463 31.823 0.053 0.000 1.060 10 V HN -0.104 nan 8.190 nan 0.000 0.437 11 R N 1.273 121.872 120.500 0.165 0.000 2.052 11 R HA 0.279 4.624 4.340 0.008 0.000 0.226 11 R C 1.756 178.229 176.300 0.288 0.000 1.145 11 R CA 1.296 57.509 56.100 0.188 0.000 0.952 11 R CB -0.831 29.488 30.300 0.032 0.000 0.847 11 R HN 1.366 nan 8.270 nan 0.000 0.431 12 G N 1.450 110.406 108.800 0.260 0.000 2.648 12 G HA2 -0.411 3.554 3.960 0.008 0.000 0.357 12 G HA3 -0.411 3.554 3.960 0.008 0.000 0.357 12 G C 0.527 175.538 174.900 0.185 0.000 1.342 12 G CA 0.974 46.251 45.100 0.296 0.000 0.978 12 G HN 0.406 nan 8.290 nan 0.000 0.532 13 R N -0.758 119.833 120.500 0.152 0.000 2.339 13 R HA 0.144 4.489 4.340 0.008 0.000 0.199 13 R C 1.828 177.981 176.300 -0.246 0.000 1.018 13 R CA 0.766 56.839 56.100 -0.046 0.000 1.036 13 R CB -0.413 29.864 30.300 -0.037 0.000 0.899 13 R HN 0.378 nan 8.270 nan 0.000 0.473 14 C N -0.995 118.126 119.300 -0.298 0.000 3.070 14 C HA 0.286 4.751 4.460 0.008 0.000 0.280 14 C C 2.411 177.359 174.990 -0.070 0.000 1.264 14 C CA -0.224 58.620 59.018 -0.290 0.000 1.690 14 C CB 0.128 27.617 27.740 -0.419 0.000 2.049 14 C HN 0.531 nan 8.230 nan 0.000 0.636 15 A N 0.925 123.777 122.820 0.053 0.000 1.933 15 A HA 0.060 4.385 4.320 0.008 0.000 0.218 15 A C 2.283 179.932 177.584 0.108 0.000 1.175 15 A CA 2.041 54.189 52.037 0.185 0.000 0.628 15 A CB -0.518 18.634 19.000 0.253 0.000 0.814 15 A HN 0.546 nan 8.150 nan 0.000 0.444 16 A N 0.054 122.880 122.820 0.009 0.000 1.930 16 A HA 0.152 4.477 4.320 0.008 0.000 0.215 16 A C 2.121 179.600 177.584 -0.175 0.000 1.176 16 A CA 1.372 53.397 52.037 -0.021 0.000 0.632 16 A CB -0.641 18.360 19.000 0.000 0.000 0.819 16 A HN 0.991 nan 8.150 nan 0.000 0.445 17 L N -1.308 119.759 121.223 -0.259 0.000 2.072 17 L HA 0.035 4.380 4.340 0.008 0.000 0.205 17 L C 2.140 178.649 176.870 -0.602 0.000 1.079 17 L CA 1.966 56.543 54.840 -0.438 0.000 0.752 17 L CB -0.720 41.062 42.059 -0.463 0.000 0.906 17 L HN 0.156 nan 8.230 nan 0.000 0.436 18 R N -0.192 119.996 120.500 -0.519 0.000 2.081 18 R HA -0.018 4.326 4.340 0.008 0.000 0.235 18 R C 2.304 178.061 176.300 -0.905 0.000 1.131 18 R CA 2.081 57.730 56.100 -0.751 0.000 0.960 18 R CB -0.622 29.563 30.300 -0.193 0.000 0.856 18 R HN 0.407 nan 8.270 nan 0.000 0.436 19 M N 0.378 119.642 119.600 -0.561 0.000 2.106 19 M HA -0.230 4.254 4.480 0.008 0.000 0.259 19 M C 2.324 178.212 176.300 -0.686 0.000 1.068 19 M CA 1.664 56.668 55.300 -0.495 0.000 1.100 19 M CB -0.379 32.185 32.600 -0.059 0.000 1.351 19 M HN 0.263 nan 8.290 nan 0.000 0.404 20 L N 0.487 121.148 121.223 -0.937 0.000 2.007 20 L HA -0.192 4.152 4.340 0.008 0.000 0.205 20 L C 2.283 178.654 176.870 -0.832 0.000 1.073 20 L CA 1.219 55.239 54.840 -1.367 0.000 0.744 20 L CB -0.281 41.110 42.059 -1.114 0.000 0.898 20 L HN 0.254 nan 8.230 nan 0.000 0.435 21 L N 0.155 120.914 121.223 -0.774 0.000 2.034 21 L HA -0.309 4.035 4.340 0.008 0.000 0.217 21 L C 2.854 179.520 176.870 -0.341 0.000 1.077 21 L CA 1.593 56.060 54.840 -0.621 0.000 0.769 21 L CB -1.053 40.371 42.059 -1.058 0.000 0.890 21 L HN 0.438 nan 8.230 nan 0.000 0.435 22 A N -0.212 122.354 122.820 -0.424 0.000 1.858 22 A HA -0.287 4.038 4.320 0.008 0.000 0.216 22 A C 1.992 179.525 177.584 -0.085 0.000 1.190 22 A CA 2.103 54.058 52.037 -0.137 0.000 0.617 22 A CB -0.737 18.055 19.000 -0.345 0.000 0.827 22 A HN 0.442 nan 8.150 nan 0.000 0.443 23 D N -0.810 119.498 120.400 -0.152 0.000 2.182 23 D HA -0.123 4.521 4.640 0.008 0.000 0.201 23 D C 1.623 177.915 176.300 -0.013 0.000 0.986 23 D CA 1.079 55.069 54.000 -0.016 0.000 0.847 23 D CB -0.019 40.859 40.800 0.131 0.000 0.942 23 D HN 0.336 nan 8.370 nan 0.000 0.467 24 Q N -0.395 119.352 119.800 -0.089 0.000 2.322 24 Q HA 0.195 4.539 4.340 0.008 0.000 0.203 24 Q C 1.042 177.045 176.000 0.004 0.000 0.923 24 Q CA 0.553 56.329 55.803 -0.044 0.000 0.949 24 Q CB 0.237 28.915 28.738 -0.101 0.000 1.039 24 Q HN 0.358 nan 8.270 nan 0.000 0.496 25 G N 2.062 110.878 108.800 0.026 0.000 2.390 25 G HA2 -0.254 3.710 3.960 0.008 0.000 0.299 25 G HA3 -0.254 3.710 3.960 0.008 0.000 0.299 25 G C 0.031 174.991 174.900 0.100 0.000 1.002 25 G CA 0.299 45.438 45.100 0.065 0.000 0.979 25 G HN 0.194 nan 8.290 nan 0.000 0.513 26 Q N -0.364 119.517 119.800 0.134 0.000 2.212 26 Q HA 0.643 4.988 4.340 0.008 0.000 0.238 26 Q C 0.182 176.393 176.000 0.352 0.000 0.955 26 Q CA -0.268 55.676 55.803 0.236 0.000 0.906 26 Q CB 1.671 30.566 28.738 0.261 0.000 1.215 26 Q HN 0.335 nan 8.270 nan 0.000 0.478 27 S N 0.965 116.876 115.700 0.351 0.000 2.472 27 S HA 0.741 5.215 4.470 0.008 0.000 0.303 27 S C -0.909 173.972 174.600 0.468 0.000 1.099 27 S CA -0.890 57.484 58.200 0.290 0.000 1.077 27 S CB 0.753 64.015 63.200 0.103 0.000 1.031 27 S HN 0.593 nan 8.310 nan 0.000 0.487 28 W N 1.097 122.453 121.300 0.092 0.000 3.107 28 W HA 0.789 5.453 4.660 0.007 0.000 0.331 28 W C -1.248 175.297 176.519 0.044 0.000 1.204 28 W CA -1.126 56.276 57.345 0.096 0.000 1.184 28 W CB 0.768 30.297 29.460 0.116 0.000 1.421 28 W HN 0.461 nan 8.180 nan 0.000 0.544 29 K N 1.971 122.447 120.400 0.127 0.000 2.172 29 K HA 0.264 4.589 4.320 0.008 0.000 0.276 29 K C -0.429 176.241 176.600 0.117 0.000 1.013 29 K CA -0.012 56.279 56.287 0.007 0.000 0.913 29 K CB 1.029 33.535 32.500 0.011 0.000 1.055 29 K HN 0.419 nan 8.250 nan 0.000 0.461 30 E N 2.847 123.069 120.200 0.037 0.000 2.174 30 E HA 0.144 4.499 4.350 0.008 0.000 0.282 30 E C -0.964 175.688 176.600 0.087 0.000 0.992 30 E CA -0.502 55.984 56.400 0.144 0.000 0.803 30 E CB 1.704 31.479 29.700 0.125 0.000 1.090 30 E HN 0.485 nan 8.360 nan 0.000 0.396 31 E N 1.805 122.063 120.200 0.097 0.000 2.165 31 E HA 0.296 4.650 4.350 0.008 0.000 0.266 31 E C -1.136 175.502 176.600 0.063 0.000 0.889 31 E CA -0.651 55.786 56.400 0.062 0.000 0.756 31 E CB 1.378 31.104 29.700 0.043 0.000 1.131 31 E HN 0.106 nan 8.360 nan 0.000 0.411 32 V N 4.072 124.017 119.914 0.052 0.000 2.644 32 V HA 0.454 4.579 4.120 0.008 0.000 0.295 32 V C -0.398 175.711 176.094 0.026 0.000 1.053 32 V CA -0.653 61.672 62.300 0.043 0.000 0.987 32 V CB 1.761 33.616 31.823 0.054 0.000 1.006 32 V HN 0.497 nan 8.190 nan 0.000 0.472 33 V N 3.488 123.398 119.914 -0.006 0.000 2.447 33 V HA 0.401 4.525 4.120 0.008 0.000 0.292 33 V C 0.268 176.454 176.094 0.153 0.000 1.021 33 V CA -0.477 61.838 62.300 0.025 0.000 0.850 33 V CB 1.935 33.670 31.823 -0.145 0.000 1.005 33 V HN 1.071 nan 8.190 nan 0.000 0.426 34 T N 1.406 116.066 114.554 0.177 0.000 2.814 34 T HA 0.415 4.769 4.350 0.008 0.000 0.284 34 T C 1.513 176.355 174.700 0.237 0.000 0.998 34 T CA 0.169 62.375 62.100 0.175 0.000 0.935 34 T CB 1.464 70.400 68.868 0.114 0.000 1.167 34 T HN 0.560 nan 8.240 nan 0.000 0.545 35 V N -1.130 118.878 119.914 0.156 0.000 2.307 35 V HA -0.055 4.069 4.120 0.008 0.000 0.245 35 V C 2.453 178.657 176.094 0.184 0.000 1.045 35 V CA 1.882 64.273 62.300 0.151 0.000 1.024 35 V CB -1.304 30.558 31.823 0.065 0.000 0.651 35 V HN 0.957 nan 8.190 nan 0.000 0.449 36 E N 0.492 120.770 120.200 0.131 0.000 2.152 36 E HA -0.141 4.214 4.350 0.008 0.000 0.192 36 E C 2.237 178.909 176.600 0.119 0.000 0.983 36 E CA 1.533 57.996 56.400 0.104 0.000 0.818 36 E CB -0.089 29.651 29.700 0.067 0.000 0.758 36 E HN 0.732 nan 8.360 nan 0.000 0.467 37 T N 0.833 115.479 114.554 0.154 0.000 2.708 37 T HA -0.185 4.169 4.350 0.008 0.000 0.266 37 T C 1.309 176.140 174.700 0.217 0.000 1.037 37 T CA 1.260 63.456 62.100 0.161 0.000 1.146 37 T CB -0.453 68.515 68.868 0.167 0.000 0.865 37 T HN 0.440 nan 8.240 nan 0.000 0.435 38 W N 1.724 123.088 121.300 0.106 0.000 2.379 38 W HA -0.104 4.559 4.660 0.005 0.000 0.307 38 W C 2.189 178.765 176.519 0.095 0.000 1.200 38 W CA 0.965 58.392 57.345 0.138 0.000 1.297 38 W CB -0.279 29.353 29.460 0.287 0.000 1.140 38 W HN 0.328 nan 8.180 nan 0.000 0.507 39 Q N 0.220 120.094 119.800 0.123 0.000 2.096 39 Q HA -0.286 4.058 4.340 0.008 0.000 0.204 39 Q C 2.215 178.172 176.000 -0.072 0.000 0.982 39 Q CA 1.891 57.690 55.803 -0.005 0.000 0.850 39 Q CB -0.637 28.142 28.738 0.069 0.000 0.901 39 Q HN 0.293 nan 8.270 nan 0.000 0.422 40 E N -0.348 119.834 120.200 -0.030 0.000 2.095 40 E HA -0.268 4.087 4.350 0.008 0.000 0.212 40 E C 1.094 177.635 176.600 -0.099 0.000 1.044 40 E CA 1.947 58.321 56.400 -0.043 0.000 0.857 40 E CB -0.192 29.500 29.700 -0.013 0.000 0.764 40 E HN 0.555 nan 8.360 nan 0.000 0.462 41 G N -1.218 107.480 108.800 -0.170 0.000 2.175 41 G HA2 -0.193 3.771 3.960 0.008 0.000 0.182 41 G HA3 -0.193 3.771 3.960 0.008 0.000 0.182 41 G C 1.032 175.812 174.900 -0.201 0.000 1.003 41 G CA 0.779 45.731 45.100 -0.246 0.000 0.666 41 G HN 0.330 nan 8.290 nan 0.000 0.506 42 S N -0.268 115.352 115.700 -0.133 0.000 2.335 42 S HA 0.013 4.488 4.470 0.008 0.000 0.216 42 S C 2.238 176.784 174.600 -0.090 0.000 1.032 42 S CA 1.483 59.633 58.200 -0.084 0.000 1.000 42 S CB -0.266 62.914 63.200 -0.034 0.000 0.928 42 S HN 0.567 nan 8.310 nan 0.000 0.434 43 L N 2.282 123.468 121.223 -0.063 0.000 2.012 43 L HA -0.080 4.264 4.340 0.008 0.000 0.210 43 L C 2.229 179.074 176.870 -0.041 0.000 1.073 43 L CA 1.911 56.767 54.840 0.026 0.000 0.748 43 L CB -0.587 41.582 42.059 0.184 0.000 0.891 43 L HN 0.216 nan 8.230 nan 0.000 0.431 44 K N -0.759 119.392 120.400 -0.414 0.000 2.063 44 K HA -0.192 4.132 4.320 0.008 0.000 0.208 44 K C 1.903 178.367 176.600 -0.227 0.000 1.048 44 K CA 1.485 57.422 56.287 -0.582 0.000 0.928 44 K CB -0.274 31.508 32.500 -1.197 0.000 0.713 44 K HN 0.432 nan 8.250 nan 0.000 0.442 45 A N 0.494 123.195 122.820 -0.199 0.000 2.067 45 A HA -0.088 4.236 4.320 0.008 0.000 0.219 45 A C 1.916 179.450 177.584 -0.083 0.000 1.158 45 A CA 1.684 53.648 52.037 -0.123 0.000 0.661 45 A CB -0.390 18.545 19.000 -0.108 0.000 0.801 45 A HN 0.527 nan 8.150 nan 0.000 0.452 46 S N -2.115 113.553 115.700 -0.054 0.000 2.575 46 S HA 0.125 4.599 4.470 0.008 0.000 0.215 46 S C 0.483 175.069 174.600 -0.024 0.000 0.966 46 S CA -0.132 58.056 58.200 -0.020 0.000 0.911 46 S CB -0.927 62.288 63.200 0.025 0.000 0.780 46 S HN 0.394 nan 8.310 nan 0.000 0.514 47 C N 2.148 121.416 119.300 -0.053 0.000 2.463 47 C HA 0.445 4.909 4.460 0.008 0.000 0.380 47 C C 1.822 176.521 174.990 -0.485 0.000 1.264 47 C CA -0.758 58.127 59.018 -0.221 0.000 2.161 47 C CB 0.560 28.332 27.740 0.053 0.000 2.515 47 C HN 0.615 nan 8.230 nan 0.000 0.565 48 L N 2.850 123.452 121.223 -1.034 0.000 2.012 48 L HA -0.133 4.211 4.340 0.008 0.000 0.210 48 L C 1.170 177.642 176.870 -0.663 0.000 1.073 48 L CA 2.293 56.645 54.840 -0.813 0.000 0.748 48 L CB -0.573 40.922 42.059 -0.941 0.000 0.891 48 L HN 0.802 nan 8.230 nan 0.000 0.431 49 Y N -0.454 119.682 120.300 -0.272 0.000 2.636 49 Y HA 0.489 5.042 4.550 0.004 0.000 0.260 49 Y C 1.551 177.447 175.900 -0.006 0.000 1.177 49 Y CA -0.135 57.912 58.100 -0.088 0.000 1.209 49 Y CB 0.020 38.461 38.460 -0.032 0.000 1.166 49 Y HN 0.230 nan 8.280 nan 0.000 0.531 50 G N 0.525 109.375 108.800 0.083 0.000 2.160 50 G HA2 -0.246 3.718 3.960 0.008 0.000 0.251 50 G HA3 -0.246 3.718 3.960 0.008 0.000 0.251 50 G C -0.050 175.104 174.900 0.423 0.000 1.008 50 G CA 0.289 45.493 45.100 0.173 0.000 0.724 50 G HN 0.419 nan 8.290 nan 0.000 0.514 51 Q N -1.663 118.379 119.800 0.403 0.000 2.565 51 Q HA 0.788 5.132 4.340 0.008 0.000 0.294 51 Q C -0.484 175.713 176.000 0.328 0.000 1.005 51 Q CA -1.000 55.045 55.803 0.403 0.000 0.771 51 Q CB 1.848 30.756 28.738 0.283 0.000 1.486 51 Q HN 0.225 nan 8.270 nan 0.000 0.422 52 L N 1.000 122.318 121.223 0.159 0.000 2.301 52 L HA 0.643 4.987 4.340 0.008 0.000 0.264 52 L C -2.231 174.772 176.870 0.221 0.000 1.016 52 L CA -2.142 52.779 54.840 0.136 0.000 0.821 52 L CB 1.607 43.541 42.059 -0.208 0.000 1.346 52 L HN 0.462 nan 8.230 nan 0.000 0.429 53 P HA 0.091 nan 4.420 nan 0.000 0.271 53 P C -1.458 175.885 177.300 0.071 0.000 1.233 53 P CA -0.269 62.841 63.100 0.017 0.000 0.789 53 P CB 0.890 32.450 31.700 -0.235 0.000 0.951 54 K N 0.806 121.214 120.400 0.014 0.000 2.375 54 K HA 0.527 4.851 4.320 0.008 0.000 0.249 54 K C -1.997 174.569 176.600 -0.058 0.000 0.942 54 K CA -0.712 55.472 56.287 -0.171 0.000 0.806 54 K CB 1.361 33.796 32.500 -0.109 0.000 1.227 54 K HN 0.352 nan 8.250 nan 0.000 0.430 55 F N 2.439 122.208 119.950 -0.302 0.000 2.547 55 F HA 0.349 4.880 4.527 0.007 0.000 0.316 55 F C -0.977 174.732 175.800 -0.151 0.000 1.121 55 F CA -0.539 57.352 58.000 -0.182 0.000 0.911 55 F CB 2.048 40.935 39.000 -0.188 0.000 1.179 55 F HN 0.391 nan 8.300 nan 0.000 0.443 56 Q N 3.827 123.313 119.800 -0.523 0.000 2.312 56 Q HA 0.256 4.600 4.340 0.008 0.000 0.263 56 Q C -1.583 174.172 176.000 -0.408 0.000 0.995 56 Q CA -0.417 55.183 55.803 -0.338 0.000 0.853 56 Q CB 2.071 30.678 28.738 -0.218 0.000 1.300 56 Q HN 0.625 nan 8.270 nan 0.000 0.448 57 D N 1.646 121.983 120.400 -0.106 0.000 2.378 57 D HA 0.403 5.048 4.640 0.008 0.000 0.265 57 D C 0.594 176.890 176.300 -0.007 0.000 1.229 57 D CA 0.474 54.503 54.000 0.048 0.000 0.914 57 D CB 0.296 41.323 40.800 0.379 0.000 1.140 57 D HN 0.747 nan 8.370 nan 0.000 0.516 58 G N 3.994 112.748 108.800 -0.076 0.000 2.561 58 G HA2 -0.364 3.600 3.960 0.008 0.000 0.289 58 G HA3 -0.364 3.600 3.960 0.008 0.000 0.289 58 G C 0.796 175.671 174.900 -0.041 0.000 1.169 58 G CA 0.374 45.439 45.100 -0.058 0.000 0.980 58 G HN 0.467 nan 8.290 nan 0.000 0.550 59 D N 0.243 120.630 120.400 -0.022 0.000 2.363 59 D HA 0.270 4.914 4.640 0.008 0.000 0.226 59 D C 0.888 177.179 176.300 -0.015 0.000 1.020 59 D CA 0.345 54.335 54.000 -0.017 0.000 0.892 59 D CB 0.107 40.902 40.800 -0.008 0.000 0.900 59 D HN 0.346 nan 8.370 nan 0.000 0.531 60 L N 0.736 121.950 121.223 -0.015 0.000 2.264 60 L HA 0.360 4.704 4.340 0.008 0.000 0.289 60 L C -0.435 176.410 176.870 -0.042 0.000 1.044 60 L CA -0.038 54.788 54.840 -0.022 0.000 0.807 60 L CB 1.377 43.422 42.059 -0.022 0.000 1.192 60 L HN -0.268 nan 8.230 nan 0.000 0.425 61 T N 6.518 121.046 114.554 -0.044 0.000 2.797 61 T HA 0.674 5.029 4.350 0.008 0.000 0.279 61 T C -0.404 174.233 174.700 -0.106 0.000 0.991 61 T CA -0.346 61.702 62.100 -0.088 0.000 0.979 61 T CB 0.921 69.758 68.868 -0.051 0.000 0.943 61 T HN 0.449 nan 8.240 nan 0.000 0.444 62 L N 2.744 123.848 121.223 -0.199 0.000 2.388 62 L HA 0.632 4.976 4.340 0.008 0.000 0.264 62 L C -1.201 175.431 176.870 -0.397 0.000 0.998 62 L CA -1.132 53.613 54.840 -0.157 0.000 0.817 62 L CB 1.855 43.856 42.059 -0.096 0.000 1.338 62 L HN 0.627 nan 8.230 nan 0.000 0.414 63 Y N 0.194 120.550 120.300 0.093 0.000 2.650 63 Y HA 0.566 5.122 4.550 0.010 0.000 0.331 63 Y C -0.535 175.411 175.900 0.077 0.000 1.082 63 Y CA -0.723 57.450 58.100 0.122 0.000 1.171 63 Y CB 1.265 39.859 38.460 0.224 0.000 1.326 63 Y HN 0.422 nan 8.280 nan 0.000 0.513 64 Q N -0.252 119.669 119.800 0.201 0.000 2.344 64 Q HA -0.125 4.219 4.340 0.008 0.000 0.269 64 Q C 0.774 176.744 176.000 -0.049 0.000 1.142 64 Q CA 0.521 56.357 55.803 0.055 0.000 0.604 64 Q CB -1.138 27.625 28.738 0.041 0.000 0.724 64 Q HN 0.988 nan 8.270 nan 0.000 0.319 65 S N 1.359 117.014 115.700 -0.075 0.000 2.380 65 S HA -0.238 4.236 4.470 0.008 0.000 0.229 65 S C 1.201 175.704 174.600 -0.161 0.000 1.043 65 S CA 1.674 59.788 58.200 -0.144 0.000 1.038 65 S CB -0.071 63.050 63.200 -0.132 0.000 0.872 65 S HN 0.677 nan 8.310 nan 0.000 0.456 66 N N 1.320 119.956 118.700 -0.108 0.000 2.270 66 N HA -0.033 4.712 4.740 0.008 0.000 0.181 66 N C 1.720 177.124 175.510 -0.177 0.000 1.016 66 N CA 1.523 54.503 53.050 -0.116 0.000 0.870 66 N CB -0.938 37.525 38.487 -0.040 0.000 0.979 66 N HN 0.473 nan 8.380 nan 0.000 0.431 67 T N 2.495 116.970 114.554 -0.131 0.000 2.652 67 T HA -0.049 4.306 4.350 0.008 0.000 0.267 67 T C 2.196 176.772 174.700 -0.208 0.000 1.039 67 T CA 0.891 62.916 62.100 -0.125 0.000 1.153 67 T CB -0.252 68.584 68.868 -0.053 0.000 0.863 67 T HN 0.151 nan 8.240 nan 0.000 0.428 68 I N 0.936 121.337 120.570 -0.281 0.000 2.118 68 I HA -0.205 3.969 4.170 0.008 0.000 0.241 68 I C 2.406 178.219 176.117 -0.506 0.000 1.070 68 I CA 1.378 62.388 61.300 -0.485 0.000 1.327 68 I CB -0.620 36.982 38.000 -0.664 0.000 1.034 68 I HN 0.189 nan 8.210 nan 0.000 0.405 69 L N 0.098 121.046 121.223 -0.458 0.000 2.013 69 L HA -0.263 4.082 4.340 0.008 0.000 0.212 69 L C 2.882 179.236 176.870 -0.861 0.000 1.073 69 L CA 1.698 56.225 54.840 -0.521 0.000 0.753 69 L CB -0.663 41.194 42.059 -0.338 0.000 0.890 69 L HN 0.259 nan 8.230 nan 0.000 0.432 70 R N -1.344 118.639 120.500 -0.862 0.000 2.073 70 R HA -0.179 4.166 4.340 0.008 0.000 0.229 70 R C 2.306 178.351 176.300 -0.424 0.000 1.120 70 R CA 1.304 56.823 56.100 -0.967 0.000 0.967 70 R CB -0.506 29.517 30.300 -0.462 0.000 0.862 70 R HN 0.367 nan 8.270 nan 0.000 0.436 71 H N 1.172 120.037 119.070 -0.343 0.000 2.319 71 H HA -0.092 4.468 4.556 0.008 0.000 0.297 71 H C 1.890 177.099 175.328 -0.199 0.000 1.097 71 H CA 1.780 57.705 56.048 -0.205 0.000 1.285 71 H CB -0.228 29.418 29.762 -0.194 0.000 1.368 71 H HN 0.052 nan 8.280 nan 0.000 0.495 72 L N -0.873 120.106 121.223 -0.407 0.000 2.093 72 L HA -0.034 4.310 4.340 0.008 0.000 0.208 72 L C 2.841 179.549 176.870 -0.271 0.000 1.085 72 L CA 1.015 55.617 54.840 -0.397 0.000 0.755 72 L CB -0.631 41.157 42.059 -0.451 0.000 0.904 72 L HN 0.473 nan 8.230 nan 0.000 0.435 73 G N -0.471 108.157 108.800 -0.286 0.000 2.408 73 G HA2 -0.250 3.715 3.960 0.008 0.000 0.217 73 G HA3 -0.250 3.715 3.960 0.008 0.000 0.217 73 G C 1.775 176.722 174.900 0.080 0.000 1.150 73 G CA 0.484 45.552 45.100 -0.053 0.000 0.776 73 G HN 0.227 nan 8.290 nan 0.000 0.542 74 R N 0.070 120.594 120.500 0.040 0.000 2.057 74 R HA -0.058 4.287 4.340 0.008 0.000 0.229 74 R C 2.934 179.223 176.300 -0.018 0.000 1.136 74 R CA 1.900 58.067 56.100 0.111 0.000 0.952 74 R CB -0.410 29.939 30.300 0.081 0.000 0.848 74 R HN 0.455 nan 8.270 nan 0.000 0.430 75 T N -1.829 112.637 114.554 -0.146 0.000 3.067 75 T HA 0.052 4.407 4.350 0.008 0.000 0.261 75 T C 1.555 176.221 174.700 -0.058 0.000 1.110 75 T CA 0.556 62.582 62.100 -0.123 0.000 1.113 75 T CB 0.081 68.816 68.868 -0.222 0.000 0.917 75 T HN 0.187 nan 8.240 nan 0.000 0.499 76 L N 0.582 121.771 121.223 -0.056 0.000 2.728 76 L HA 0.471 4.816 4.340 0.008 0.000 0.238 76 L C 1.529 178.400 176.870 0.001 0.000 1.143 76 L CA 0.006 54.833 54.840 -0.022 0.000 0.937 76 L CB -0.161 41.875 42.059 -0.039 0.000 1.225 76 L HN 0.486 nan 8.230 nan 0.000 0.507 77 G N 1.437 110.250 108.800 0.022 0.000 2.256 77 G HA2 -0.259 3.706 3.960 0.008 0.000 0.272 77 G HA3 -0.259 3.706 3.960 0.008 0.000 0.272 77 G C 0.167 175.101 174.900 0.057 0.000 1.076 77 G CA -0.015 45.111 45.100 0.044 0.000 0.882 77 G HN 0.339 nan 8.290 nan 0.000 0.497 78 L N -0.714 120.569 121.223 0.100 0.000 3.154 78 L HA 0.372 4.716 4.340 0.008 0.000 0.266 78 L C 0.317 177.309 176.870 0.203 0.000 1.300 78 L CA -0.540 54.364 54.840 0.106 0.000 1.028 78 L CB 0.317 42.442 42.059 0.110 0.000 1.412 78 L HN 0.221 nan 8.230 nan 0.000 0.564 79 Y N 1.287 121.652 120.300 0.109 0.000 2.577 79 Y HA 0.526 5.081 4.550 0.007 0.000 0.307 79 Y C 0.876 176.805 175.900 0.049 0.000 0.940 79 Y CA -0.665 57.531 58.100 0.159 0.000 1.132 79 Y CB 0.442 39.025 38.460 0.204 0.000 1.184 79 Y HN 0.312 nan 8.280 nan 0.000 0.611 80 G N 1.756 110.661 108.800 0.174 0.000 2.860 80 G HA2 -0.304 3.660 3.960 0.008 0.000 0.553 80 G HA3 -0.304 3.660 3.960 0.008 0.000 0.553 80 G C 0.809 175.746 174.900 0.061 0.000 1.439 80 G CA 0.030 45.184 45.100 0.091 0.000 0.879 80 G HN 0.511 nan 8.290 nan 0.000 0.545 81 K N -0.314 120.106 120.400 0.034 0.000 2.323 81 K HA 0.227 4.551 4.320 0.008 0.000 0.197 81 K C 0.450 177.058 176.600 0.013 0.000 1.043 81 K CA 1.555 57.854 56.287 0.021 0.000 0.997 81 K CB 0.314 32.824 32.500 0.017 0.000 0.807 81 K HN 0.837 nan 8.250 nan 0.000 0.497 82 D N -0.793 119.614 120.400 0.011 0.000 2.759 82 D HA 0.030 4.675 4.640 0.008 0.000 0.321 82 D C 0.399 176.692 176.300 -0.012 0.000 1.267 82 D CA -0.766 53.232 54.000 -0.004 0.000 0.933 82 D CB 0.668 41.467 40.800 -0.001 0.000 1.431 82 D HN -0.132 nan 8.370 nan 0.000 0.504 83 Q N -0.849 118.937 119.800 -0.023 0.000 2.170 83 Q HA -0.203 4.141 4.340 0.008 0.000 0.203 83 Q C 1.844 177.838 176.000 -0.011 0.000 0.976 83 Q CA 1.723 57.507 55.803 -0.033 0.000 0.858 83 Q CB -0.020 28.697 28.738 -0.035 0.000 0.907 83 Q HN 0.602 nan 8.270 nan 0.000 0.433 84 Q N 0.953 120.752 119.800 -0.002 0.000 2.061 84 Q HA -0.224 4.121 4.340 0.008 0.000 0.204 84 Q C 1.691 177.701 176.000 0.016 0.000 0.984 84 Q CA 1.488 57.294 55.803 0.006 0.000 0.846 84 Q CB 0.128 28.868 28.738 0.004 0.000 0.902 84 Q HN 0.362 nan 8.270 nan 0.000 0.421 85 E N 0.062 120.274 120.200 0.021 0.000 2.051 85 E HA -0.210 4.145 4.350 0.008 0.000 0.192 85 E C 2.052 178.693 176.600 0.069 0.000 0.991 85 E CA 0.831 57.252 56.400 0.035 0.000 0.799 85 E CB -0.250 29.470 29.700 0.034 0.000 0.748 85 E HN 0.519 nan 8.360 nan 0.000 0.449 86 A N 1.819 124.686 122.820 0.078 0.000 1.915 86 A HA -0.277 4.048 4.320 0.008 0.000 0.220 86 A C 2.430 180.115 177.584 0.167 0.000 1.198 86 A CA 2.340 54.455 52.037 0.130 0.000 0.647 86 A CB -0.794 18.158 19.000 -0.081 0.000 0.825 86 A HN 0.326 nan 8.150 nan 0.000 0.456 87 A N -0.669 122.198 122.820 0.078 0.000 1.930 87 A HA 0.034 4.358 4.320 0.008 0.000 0.217 87 A C 2.157 179.782 177.584 0.068 0.000 1.175 87 A CA 1.449 53.530 52.037 0.074 0.000 0.627 87 A CB -0.524 18.497 19.000 0.035 0.000 0.815 87 A HN 0.505 nan 8.150 nan 0.000 0.443 88 L N -0.712 120.539 121.223 0.047 0.000 2.109 88 L HA -0.113 4.231 4.340 0.008 0.000 0.207 88 L C 2.470 179.346 176.870 0.009 0.000 1.086 88 L CA 0.728 55.580 54.840 0.020 0.000 0.760 88 L CB -0.723 41.340 42.059 0.006 0.000 0.910 88 L HN 0.207 nan 8.230 nan 0.000 0.437 89 V N 0.113 120.034 119.914 0.013 0.000 2.252 89 V HA -0.339 3.786 4.120 0.008 0.000 0.249 89 V C 2.241 178.297 176.094 -0.064 0.000 1.056 89 V CA 2.103 64.345 62.300 -0.096 0.000 1.022 89 V CB -0.495 31.261 31.823 -0.112 0.000 0.641 89 V HN 0.447 nan 8.190 nan 0.000 0.445 90 D N -0.772 119.697 120.400 0.115 0.000 2.104 90 D HA -0.217 4.427 4.640 0.008 0.000 0.194 90 D C 2.084 178.436 176.300 0.087 0.000 0.994 90 D CA 1.759 55.855 54.000 0.160 0.000 0.830 90 D CB -0.268 40.664 40.800 0.221 0.000 0.959 90 D HN 0.407 nan 8.370 nan 0.000 0.452 91 M N 0.442 120.078 119.600 0.060 0.000 2.108 91 M HA -0.188 4.296 4.480 0.008 0.000 0.261 91 M C 1.996 178.322 176.300 0.043 0.000 1.066 91 M CA 1.267 56.588 55.300 0.035 0.000 1.107 91 M CB 0.076 32.683 32.600 0.012 0.000 1.356 91 M HN -0.138 nan 8.290 nan 0.000 0.406 92 V N 0.883 120.822 119.914 0.042 0.000 2.261 92 V HA -0.322 3.803 4.120 0.008 0.000 0.246 92 V C 2.241 178.406 176.094 0.118 0.000 1.047 92 V CA 2.328 64.697 62.300 0.114 0.000 1.015 92 V CB -1.286 30.564 31.823 0.046 0.000 0.642 92 V HN 0.634 nan 8.190 nan 0.000 0.446 93 N N 0.139 118.851 118.700 0.019 0.000 2.137 93 N HA -0.236 4.508 4.740 0.008 0.000 0.190 93 N C 1.423 176.990 175.510 0.094 0.000 1.017 93 N CA 1.904 54.982 53.050 0.047 0.000 0.859 93 N CB -0.075 38.470 38.487 0.096 0.000 1.002 93 N HN 0.506 nan 8.380 nan 0.000 0.428 94 D N -0.545 119.913 120.400 0.096 0.000 2.234 94 D HA -0.010 4.635 4.640 0.008 0.000 0.205 94 D C 1.820 178.180 176.300 0.100 0.000 0.962 94 D CA 0.649 54.701 54.000 0.087 0.000 0.855 94 D CB -0.630 40.211 40.800 0.068 0.000 0.951 94 D HN 0.371 nan 8.370 nan 0.000 0.500 95 G N 0.851 109.728 108.800 0.128 0.000 2.418 95 G HA2 -0.195 3.770 3.960 0.008 0.000 0.217 95 G HA3 -0.195 3.770 3.960 0.008 0.000 0.217 95 G C 1.836 176.933 174.900 0.328 0.000 1.158 95 G CA 0.506 45.709 45.100 0.172 0.000 0.771 95 G HN 0.208 nan 8.290 nan 0.000 0.545 96 V N 0.826 120.925 119.914 0.307 0.000 2.295 96 V HA -0.158 3.967 4.120 0.008 0.000 0.246 96 V C 2.694 178.847 176.094 0.099 0.000 1.049 96 V CA 2.367 64.735 62.300 0.114 0.000 1.024 96 V CB -0.270 31.522 31.823 -0.051 0.000 0.648 96 V HN 0.504 nan 8.190 nan 0.000 0.447 97 E N 0.365 120.622 120.200 0.095 0.000 2.118 97 E HA -0.249 4.106 4.350 0.008 0.000 0.195 97 E C 1.767 178.430 176.600 0.105 0.000 0.992 97 E CA 1.732 58.184 56.400 0.087 0.000 0.804 97 E CB -0.348 29.395 29.700 0.072 0.000 0.741 97 E HN 0.578 nan 8.360 nan 0.000 0.458 98 D N -0.539 119.926 120.400 0.109 0.000 2.097 98 D HA -0.136 4.508 4.640 0.008 0.000 0.195 98 D C 1.810 178.189 176.300 0.131 0.000 0.989 98 D CA 0.935 54.996 54.000 0.102 0.000 0.827 98 D CB -0.295 40.552 40.800 0.077 0.000 0.966 98 D HN 0.230 nan 8.370 nan 0.000 0.456 99 L N 0.914 122.227 121.223 0.151 0.000 2.093 99 L HA -0.035 4.310 4.340 0.008 0.000 0.208 99 L C 2.215 179.251 176.870 0.276 0.000 1.085 99 L CA 1.453 56.405 54.840 0.186 0.000 0.755 99 L CB -0.420 41.726 42.059 0.145 0.000 0.904 99 L HN -0.114 nan 8.230 nan 0.000 0.435 100 R N -1.258 119.372 120.500 0.217 0.000 2.091 100 R HA -0.237 4.107 4.340 0.008 0.000 0.238 100 R C 2.527 178.998 176.300 0.285 0.000 1.136 100 R CA 1.874 58.118 56.100 0.240 0.000 0.959 100 R CB -0.959 29.423 30.300 0.137 0.000 0.856 100 R HN 0.594 nan 8.270 nan 0.000 0.437 101 C N 1.027 120.454 119.300 0.211 0.000 2.411 101 C HA -0.062 4.403 4.460 0.008 0.000 0.279 101 C C 2.293 177.419 174.990 0.226 0.000 1.288 101 C CA 1.094 60.225 59.018 0.188 0.000 1.764 101 C CB -0.607 27.211 27.740 0.130 0.000 1.974 101 C HN 0.482 nan 8.230 nan 0.000 0.498 102 K N -1.227 119.340 120.400 0.278 0.000 2.076 102 K HA -0.100 4.224 4.320 0.008 0.000 0.204 102 K C 1.936 178.815 176.600 0.464 0.000 1.051 102 K CA 1.543 58.036 56.287 0.342 0.000 0.949 102 K CB -0.510 32.186 32.500 0.327 0.000 0.726 102 K HN 0.673 nan 8.250 nan 0.000 0.443 103 Y N 2.049 122.578 120.300 0.381 0.000 2.081 103 Y HA -0.285 4.270 4.550 0.008 0.000 0.280 103 Y C 1.899 177.848 175.900 0.081 0.000 1.163 103 Y CA 1.607 59.813 58.100 0.178 0.000 1.135 103 Y CB -0.291 38.295 38.460 0.210 0.000 0.970 103 Y HN -0.074 nan 8.280 nan 0.000 0.498 104 I N -0.456 120.286 120.570 0.286 0.000 2.163 104 I HA -0.380 3.794 4.170 0.008 0.000 0.243 104 I C 2.853 179.081 176.117 0.185 0.000 1.085 104 I CA 1.693 63.148 61.300 0.257 0.000 1.347 104 I CB -0.764 37.421 38.000 0.308 0.000 1.044 104 I HN 0.363 nan 8.210 nan 0.000 0.408 105 S N 1.156 116.944 115.700 0.147 0.000 2.365 105 S HA -0.272 4.202 4.470 0.008 0.000 0.221 105 S C 2.059 176.691 174.600 0.053 0.000 1.037 105 S CA 1.891 60.159 58.200 0.114 0.000 1.060 105 S CB -0.653 62.622 63.200 0.126 0.000 0.974 105 S HN 0.309 nan 8.310 nan 0.000 0.427 106 L N 2.084 123.300 121.223 -0.011 0.000 1.980 106 L HA -0.178 4.167 4.340 0.008 0.000 0.232 106 L C 2.334 179.144 176.870 -0.100 0.000 1.092 106 L CA 2.369 57.136 54.840 -0.122 0.000 0.808 106 L CB -1.046 40.770 42.059 -0.404 0.000 0.908 106 L HN 0.453 nan 8.230 nan 0.000 0.442 107 I N -1.333 119.074 120.570 -0.271 0.000 2.143 107 I HA -0.385 3.790 4.170 0.008 0.000 0.245 107 I C 2.521 178.418 176.117 -0.366 0.000 1.068 107 I CA 2.119 63.187 61.300 -0.387 0.000 1.326 107 I CB -1.327 36.236 38.000 -0.727 0.000 1.028 107 I HN 0.418 nan 8.210 nan 0.000 0.412 108 Y N 0.292 120.532 120.300 -0.100 0.000 2.389 108 Y HA -0.090 4.466 4.550 0.009 0.000 0.292 108 Y C 2.785 178.666 175.900 -0.032 0.000 1.117 108 Y CA 1.384 59.444 58.100 -0.067 0.000 1.195 108 Y CB -0.475 37.954 38.460 -0.052 0.000 1.076 108 Y HN 0.271 nan 8.280 nan 0.000 0.548 109 T N -2.298 112.331 114.554 0.125 0.000 2.925 109 T HA 0.011 4.365 4.350 0.008 0.000 0.245 109 T C 1.019 175.753 174.700 0.056 0.000 1.025 109 T CA 1.158 63.308 62.100 0.084 0.000 1.149 109 T CB -0.331 68.582 68.868 0.076 0.000 0.866 109 T HN 0.128 nan 8.240 nan 0.000 0.437 110 N N 0.020 118.748 118.700 0.047 0.000 2.622 110 N HA 0.204 4.949 4.740 0.008 0.000 0.304 110 N C 0.057 175.574 175.510 0.010 0.000 1.844 110 N CA -0.717 52.351 53.050 0.030 0.000 0.886 110 N CB -0.233 38.268 38.487 0.024 0.000 1.366 110 N HN 0.332 nan 8.380 nan 0.000 0.491 111 Y N 0.837 121.077 120.300 -0.100 0.000 2.097 111 Y HA -0.167 4.386 4.550 0.006 0.000 0.282 111 Y C 1.738 177.582 175.900 -0.093 0.000 1.152 111 Y CA 1.965 59.981 58.100 -0.140 0.000 1.136 111 Y CB 0.167 38.519 38.460 -0.180 0.000 0.975 111 Y HN 0.213 nan 8.280 nan 0.000 0.498 112 E N 0.330 120.535 120.200 0.008 0.000 2.007 112 E HA -0.240 4.114 4.350 0.008 0.000 0.203 112 E C 2.380 178.911 176.600 -0.114 0.000 1.020 112 E CA 1.793 58.174 56.400 -0.031 0.000 0.845 112 E CB -1.116 28.604 29.700 0.034 0.000 0.779 112 E HN 0.512 nan 8.360 nan 0.000 0.466 113 A N -0.073 122.707 122.820 -0.067 0.000 2.014 113 A HA 0.057 4.381 4.320 0.008 0.000 0.218 113 A C 2.270 179.812 177.584 -0.071 0.000 1.163 113 A CA 1.566 53.569 52.037 -0.057 0.000 0.652 113 A CB -0.638 18.347 19.000 -0.025 0.000 0.808 113 A HN 0.314 nan 8.150 nan 0.000 0.449 114 G N -0.436 108.308 108.800 -0.093 0.000 2.551 114 G HA2 -0.107 3.858 3.960 0.008 0.000 0.216 114 G HA3 -0.107 3.858 3.960 0.008 0.000 0.216 114 G C 1.476 176.330 174.900 -0.076 0.000 1.137 114 G CA 0.864 45.929 45.100 -0.058 0.000 0.798 114 G HN 0.567 nan 8.290 nan 0.000 0.536 115 K N 0.499 120.766 120.400 -0.221 0.000 2.097 115 K HA -0.110 4.214 4.320 0.008 0.000 0.206 115 K C 1.780 178.338 176.600 -0.069 0.000 1.049 115 K CA 1.534 57.665 56.287 -0.260 0.000 0.933 115 K CB -0.048 32.120 32.500 -0.552 0.000 0.717 115 K HN 0.076 nan 8.250 nan 0.000 0.442 116 D N 1.178 121.543 120.400 -0.058 0.000 2.097 116 D HA -0.158 4.487 4.640 0.008 0.000 0.195 116 D C 1.425 177.744 176.300 0.032 0.000 0.989 116 D CA 1.298 55.292 54.000 -0.010 0.000 0.827 116 D CB -0.245 40.545 40.800 -0.018 0.000 0.966 116 D HN 0.303 nan 8.370 nan 0.000 0.456 117 D N -0.835 119.587 120.400 0.037 0.000 2.224 117 D HA -0.146 4.499 4.640 0.008 0.000 0.205 117 D C 1.810 178.158 176.300 0.081 0.000 0.965 117 D CA 0.438 54.467 54.000 0.047 0.000 0.852 117 D CB -0.008 40.814 40.800 0.036 0.000 0.947 117 D HN 0.283 nan 8.370 nan 0.000 0.494 118 Y N 1.913 122.211 120.300 -0.004 0.000 2.220 118 Y HA -0.164 4.390 4.550 0.007 0.000 0.291 118 Y C 2.212 178.147 175.900 0.058 0.000 1.129 118 Y CA 0.911 59.029 58.100 0.029 0.000 1.161 118 Y CB -0.215 38.255 38.460 0.016 0.000 0.997 118 Y HN -0.257 nan 8.280 nan 0.000 0.522 119 V N 0.576 120.659 119.914 0.281 0.000 2.626 119 V HA -0.247 3.877 4.120 0.008 0.000 0.252 119 V C 2.165 178.320 176.094 0.103 0.000 1.067 119 V CA 1.905 64.334 62.300 0.214 0.000 1.081 119 V CB -0.556 31.367 31.823 0.167 0.000 0.686 119 V HN 0.297 nan 8.190 nan 0.000 0.468 120 K N 0.567 121.006 120.400 0.064 0.000 2.057 120 K HA -0.073 4.252 4.320 0.008 0.000 0.206 120 K C 2.239 178.842 176.600 0.006 0.000 1.050 120 K CA 1.478 57.785 56.287 0.033 0.000 0.935 120 K CB -0.331 32.184 32.500 0.023 0.000 0.715 120 K HN 0.471 nan 8.250 nan 0.000 0.439 121 A N 1.001 123.799 122.820 -0.036 0.000 2.066 121 A HA -0.077 4.248 4.320 0.008 0.000 0.218 121 A C 1.926 179.451 177.584 -0.099 0.000 1.157 121 A CA 0.621 52.609 52.037 -0.082 0.000 0.670 121 A CB -0.270 18.649 19.000 -0.134 0.000 0.804 121 A HN 0.174 nan 8.150 nan 0.000 0.453 122 L N 0.602 121.771 121.223 -0.091 0.000 2.042 122 L HA -0.046 4.299 4.340 0.008 0.000 0.210 122 L C -0.809 176.071 176.870 0.017 0.000 1.076 122 L CA 2.279 57.079 54.840 -0.066 0.000 0.749 122 L CB -1.253 40.841 42.059 0.059 0.000 0.893 122 L HN 0.157 nan 8.230 nan 0.000 0.432 123 P HA -0.087 nan 4.420 nan 0.000 0.216 123 P C 1.574 178.989 177.300 0.192 0.000 1.150 123 P CA 1.695 64.953 63.100 0.263 0.000 0.837 123 P CB -0.351 31.494 31.700 0.241 0.000 0.786 124 G N -0.529 108.316 108.800 0.076 0.000 2.471 124 G HA2 -0.210 3.754 3.960 0.008 0.000 0.219 124 G HA3 -0.210 3.754 3.960 0.008 0.000 0.219 124 G C 1.560 176.434 174.900 -0.043 0.000 1.125 124 G CA 0.386 45.499 45.100 0.022 0.000 0.775 124 G HN 0.231 nan 8.290 nan 0.000 0.548 125 Q N -0.491 119.269 119.800 -0.067 0.000 2.389 125 Q HA 0.226 4.571 4.340 0.008 0.000 0.204 125 Q C 2.417 178.357 176.000 -0.099 0.000 0.944 125 Q CA 0.381 56.127 55.803 -0.095 0.000 0.908 125 Q CB 0.272 28.941 28.738 -0.116 0.000 1.002 125 Q HN 0.497 nan 8.270 nan 0.000 0.493 126 L N -0.375 120.757 121.223 -0.152 0.000 2.408 126 L HA 0.046 4.391 4.340 0.008 0.000 0.215 126 L C 2.328 178.943 176.870 -0.424 0.000 1.081 126 L CA 0.155 54.838 54.840 -0.261 0.000 0.840 126 L CB -0.134 41.612 42.059 -0.521 0.000 1.002 126 L HN 0.059 nan 8.230 nan 0.000 0.468 127 K N 1.090 121.289 120.400 -0.336 0.000 2.052 127 K HA -0.232 4.092 4.320 0.008 0.000 0.215 127 K C -0.577 175.915 176.600 -0.180 0.000 1.053 127 K CA 2.176 58.388 56.287 -0.124 0.000 0.934 127 K CB -0.868 31.666 32.500 0.057 0.000 0.717 127 K HN 0.121 nan 8.250 nan 0.000 0.450 128 P HA -0.186 nan 4.420 nan 0.000 0.216 128 P C 0.925 177.961 177.300 -0.440 0.000 1.154 128 P CA 1.562 64.416 63.100 -0.410 0.000 0.865 128 P CB -0.112 31.201 31.700 -0.645 0.000 0.789 129 F N -0.388 119.441 119.950 -0.201 0.000 2.163 129 F HA -0.071 4.460 4.527 0.007 0.000 0.297 129 F C 2.554 178.216 175.800 -0.229 0.000 1.094 129 F CA 1.082 58.944 58.000 -0.229 0.000 1.290 129 F CB -1.340 37.502 39.000 -0.262 0.000 1.017 129 F HN -0.058 nan 8.300 nan 0.000 0.483 130 E N 0.459 120.616 120.200 -0.072 0.000 2.058 130 E HA -0.177 4.177 4.350 0.008 0.000 0.194 130 E C 2.046 178.635 176.600 -0.018 0.000 0.997 130 E CA 2.266 58.652 56.400 -0.023 0.000 0.801 130 E CB -0.528 29.234 29.700 0.104 0.000 0.746 130 E HN 0.262 nan 8.360 nan 0.000 0.450 131 T N 0.990 115.520 114.554 -0.041 0.000 2.652 131 T HA -0.175 4.180 4.350 0.008 0.000 0.267 131 T C 1.879 176.542 174.700 -0.061 0.000 1.039 131 T CA 1.541 63.612 62.100 -0.048 0.000 1.153 131 T CB -0.472 68.353 68.868 -0.072 0.000 0.863 131 T HN 0.117 nan 8.240 nan 0.000 0.428 132 L N 0.323 121.494 121.223 -0.086 0.000 1.978 132 L HA -0.175 4.170 4.340 0.008 0.000 0.218 132 L C 2.604 179.434 176.870 -0.066 0.000 1.075 132 L CA 1.480 56.276 54.840 -0.073 0.000 0.767 132 L CB -0.638 41.383 42.059 -0.065 0.000 0.890 132 L HN 0.260 nan 8.230 nan 0.000 0.434 133 L N -0.564 120.606 121.223 -0.089 0.000 2.012 133 L HA -0.255 4.090 4.340 0.008 0.000 0.210 133 L C 2.868 179.707 176.870 -0.053 0.000 1.073 133 L CA 1.730 56.511 54.840 -0.097 0.000 0.748 133 L CB -0.662 41.307 42.059 -0.150 0.000 0.891 133 L HN 0.461 nan 8.230 nan 0.000 0.431 134 S N -0.919 114.759 115.700 -0.036 0.000 2.419 134 S HA -0.279 4.196 4.470 0.008 0.000 0.235 134 S C 1.754 176.342 174.600 -0.021 0.000 1.019 134 S CA 1.266 59.455 58.200 -0.019 0.000 0.982 134 S CB -0.347 62.849 63.200 -0.007 0.000 0.789 134 S HN 0.519 nan 8.310 nan 0.000 0.490 135 Q N 0.760 120.544 119.800 -0.026 0.000 2.360 135 Q HA 0.285 4.629 4.340 0.008 0.000 0.202 135 Q C -0.084 175.905 176.000 -0.018 0.000 0.915 135 Q CA -0.052 55.737 55.803 -0.022 0.000 0.943 135 Q CB 0.125 28.848 28.738 -0.025 0.000 1.064 135 Q HN 0.568 nan 8.270 nan 0.000 0.511 136 N N 0.922 119.610 118.700 -0.021 0.000 2.800 136 N HA 0.050 4.795 4.740 0.008 0.000 0.240 136 N C -1.187 174.316 175.510 -0.011 0.000 1.096 136 N CA -0.106 52.937 53.050 -0.012 0.000 0.877 136 N CB 0.229 38.710 38.487 -0.010 0.000 1.138 136 N HN -0.013 nan 8.380 nan 0.000 0.509 137 Q N 2.074 121.870 119.800 -0.007 0.000 2.439 137 Q HA -0.208 4.136 4.340 0.008 0.000 0.325 137 Q C 0.726 176.717 176.000 -0.016 0.000 1.372 137 Q CA 0.782 56.580 55.803 -0.009 0.000 0.909 137 Q CB -1.811 26.924 28.738 -0.005 0.000 1.167 137 Q HN 0.983 nan 8.270 nan 0.000 0.418 138 G N -1.181 107.609 108.800 -0.015 0.000 2.212 138 G HA2 -0.221 3.743 3.960 0.008 0.000 0.267 138 G HA3 -0.221 3.743 3.960 0.008 0.000 0.267 138 G C 0.803 175.692 174.900 -0.019 0.000 1.002 138 G CA 0.914 46.005 45.100 -0.015 0.000 0.729 138 G HN 1.725 nan 8.290 nan 0.000 0.517 139 G N -1.114 107.670 108.800 -0.028 0.000 2.143 139 G HA2 -0.289 3.675 3.960 0.008 0.000 0.248 139 G HA3 -0.289 3.675 3.960 0.008 0.000 0.248 139 G C 0.833 175.710 174.900 -0.038 0.000 0.991 139 G CA 1.273 46.352 45.100 -0.036 0.000 0.689 139 G HN 0.937 nan 8.290 nan 0.000 0.522 140 K N -0.064 120.305 120.400 -0.052 0.000 2.444 140 K HA 0.150 4.474 4.320 0.008 0.000 0.193 140 K C 2.024 178.529 176.600 -0.158 0.000 1.024 140 K CA 1.216 57.458 56.287 -0.076 0.000 1.077 140 K CB 0.239 32.705 32.500 -0.057 0.000 0.833 140 K HN 0.627 nan 8.250 nan 0.000 0.517 141 T N -1.712 112.729 114.554 -0.189 0.000 2.638 141 T HA 0.311 4.665 4.350 0.008 0.000 0.169 141 T C 0.167 174.498 174.700 -0.615 0.000 0.790 141 T CA -0.342 61.492 62.100 -0.444 0.000 1.151 141 T CB 0.003 68.770 68.868 -0.169 0.000 2.581 141 T HN -0.126 nan 8.240 nan 0.000 0.391 142 F N -0.795 119.200 119.950 0.075 0.000 2.679 142 F HA 0.642 5.174 4.527 0.007 0.000 0.341 142 F C 1.035 176.847 175.800 0.021 0.000 1.095 142 F CA -1.450 56.622 58.000 0.121 0.000 1.004 142 F CB 0.789 39.809 39.000 0.032 0.000 1.388 142 F HN 0.133 nan 8.300 nan 0.000 0.505 143 I N 0.691 121.377 120.570 0.193 0.000 2.567 143 I HA 0.022 4.197 4.170 0.008 0.000 0.257 143 I C -0.038 176.075 176.117 -0.008 0.000 1.184 143 I CA 1.161 62.432 61.300 -0.047 0.000 1.451 143 I CB -0.248 37.692 38.000 -0.099 0.000 1.089 143 I HN 0.110 nan 8.210 nan 0.000 0.441 144 V N 0.096 120.037 119.914 0.045 0.000 2.697 144 V HA 0.635 4.759 4.120 0.008 0.000 0.300 144 V C 0.264 176.393 176.094 0.058 0.000 1.115 144 V CA -0.450 61.864 62.300 0.023 0.000 0.912 144 V CB 0.724 32.536 31.823 -0.019 0.000 1.024 144 V HN 0.535 nan 8.190 nan 0.000 0.431 145 G N 4.345 113.179 108.800 0.057 0.000 2.601 145 G HA2 -0.192 3.773 3.960 0.008 0.000 0.261 145 G HA3 -0.192 3.773 3.960 0.008 0.000 0.261 145 G C 0.010 174.995 174.900 0.142 0.000 1.289 145 G CA 0.560 45.702 45.100 0.070 0.000 0.920 145 G HN 0.711 nan 8.290 nan 0.000 0.571 146 D N 0.855 121.341 120.400 0.143 0.000 2.431 146 D HA 0.184 4.829 4.640 0.008 0.000 0.213 146 D C 0.964 177.448 176.300 0.306 0.000 1.130 146 D CA 0.525 54.667 54.000 0.236 0.000 0.834 146 D CB 0.768 41.648 40.800 0.134 0.000 0.985 146 D HN 0.493 nan 8.370 nan 0.000 0.504 147 Q N 0.375 120.205 119.800 0.051 0.000 2.399 147 Q HA 0.481 4.825 4.340 0.008 0.000 0.276 147 Q C -0.499 175.024 176.000 -0.795 0.000 1.098 147 Q CA -0.748 54.866 55.803 -0.315 0.000 0.827 147 Q CB 3.062 31.707 28.738 -0.155 0.000 1.386 147 Q HN 0.066 nan 8.270 nan 0.000 0.443 148 I N 1.466 121.298 120.570 -1.230 0.000 2.696 148 I HA 0.135 4.309 4.170 0.008 0.000 0.284 148 I C -0.199 175.663 176.117 -0.424 0.000 1.129 148 I CA 0.486 61.162 61.300 -1.039 0.000 1.410 148 I CB 0.585 38.046 38.000 -0.898 0.000 1.399 148 I HN 0.787 nan 8.210 nan 0.000 0.579 149 S N 4.972 120.475 115.700 -0.329 0.000 2.745 149 S HA 0.373 4.848 4.470 0.008 0.000 0.306 149 S C 0.451 174.951 174.600 -0.167 0.000 1.137 149 S CA -0.726 57.338 58.200 -0.227 0.000 0.900 149 S CB 1.144 64.144 63.200 -0.334 0.000 1.176 149 S HN 0.611 nan 8.310 nan 0.000 0.520 150 F N -0.426 119.477 119.950 -0.079 0.000 2.407 150 F HA 0.380 4.911 4.527 0.007 0.000 0.299 150 F C 2.118 177.899 175.800 -0.033 0.000 1.097 150 F CA 0.341 58.335 58.000 -0.010 0.000 1.422 150 F CB -0.915 37.976 39.000 -0.182 0.000 1.067 150 F HN 0.610 nan 8.300 nan 0.000 0.539 151 A N 0.658 123.042 122.820 -0.727 0.000 2.014 151 A HA -0.117 4.207 4.320 0.008 0.000 0.218 151 A C 1.982 179.448 177.584 -0.197 0.000 1.163 151 A CA 1.491 53.288 52.037 -0.401 0.000 0.652 151 A CB -0.851 17.874 19.000 -0.458 0.000 0.808 151 A HN 0.397 nan 8.150 nan 0.000 0.449 152 D N -0.815 119.460 120.400 -0.209 0.000 2.123 152 D HA -0.181 4.464 4.640 0.008 0.000 0.196 152 D C 1.581 177.764 176.300 -0.196 0.000 0.992 152 D CA 1.561 55.471 54.000 -0.150 0.000 0.833 152 D CB -0.299 40.340 40.800 -0.268 0.000 0.954 152 D HN 0.640 nan 8.370 nan 0.000 0.455 153 Y N 0.688 120.949 120.300 -0.065 0.000 2.242 153 Y HA -0.122 4.432 4.550 0.007 0.000 0.291 153 Y C 2.261 178.126 175.900 -0.059 0.000 1.137 153 Y CA 0.886 58.944 58.100 -0.070 0.000 1.181 153 Y CB -0.431 37.971 38.460 -0.097 0.000 0.989 153 Y HN -0.046 nan 8.280 nan 0.000 0.527 154 N N 0.268 119.011 118.700 0.071 0.000 2.207 154 N HA -0.120 4.625 4.740 0.008 0.000 0.182 154 N C 1.722 177.200 175.510 -0.053 0.000 1.020 154 N CA 0.659 53.720 53.050 0.017 0.000 0.858 154 N CB -0.384 38.118 38.487 0.025 0.000 0.991 154 N HN 0.239 nan 8.380 nan 0.000 0.427 155 L N 0.421 121.577 121.223 -0.112 0.000 1.989 155 L HA -0.044 4.301 4.340 0.008 0.000 0.211 155 L C 2.110 178.921 176.870 -0.098 0.000 1.071 155 L CA 1.404 56.115 54.840 -0.215 0.000 0.749 155 L CB -1.141 40.749 42.059 -0.282 0.000 0.890 155 L HN 0.303 nan 8.230 nan 0.000 0.431 156 L N -0.020 121.195 121.223 -0.014 0.000 1.990 156 L HA -0.275 4.069 4.340 0.008 0.000 0.213 156 L C 2.223 179.098 176.870 0.009 0.000 1.072 156 L CA 2.443 57.276 54.840 -0.010 0.000 0.755 156 L CB -1.117 40.897 42.059 -0.074 0.000 0.889 156 L HN 0.577 nan 8.230 nan 0.000 0.432 157 D N -0.969 119.448 120.400 0.030 0.000 2.106 157 D HA -0.282 4.362 4.640 0.008 0.000 0.191 157 D C 2.178 178.488 176.300 0.018 0.000 0.997 157 D CA 1.865 55.898 54.000 0.056 0.000 0.834 157 D CB -0.282 40.559 40.800 0.068 0.000 0.956 157 D HN 0.326 nan 8.370 nan 0.000 0.448 158 L N -0.025 121.184 121.223 -0.024 0.000 2.042 158 L HA -0.100 4.245 4.340 0.008 0.000 0.210 158 L C 2.253 179.157 176.870 0.058 0.000 1.076 158 L CA 1.379 56.209 54.840 -0.016 0.000 0.749 158 L CB -0.369 41.636 42.059 -0.091 0.000 0.893 158 L HN 0.222 nan 8.230 nan 0.000 0.432 159 L N -1.484 119.732 121.223 -0.011 0.000 2.017 159 L HA -0.254 4.091 4.340 0.008 0.000 0.208 159 L C 2.447 179.371 176.870 0.089 0.000 1.073 159 L CA 1.380 56.237 54.840 0.029 0.000 0.745 159 L CB -0.644 41.421 42.059 0.011 0.000 0.894 159 L HN 0.281 nan 8.230 nan 0.000 0.432 160 L N 0.113 121.379 121.223 0.071 0.000 2.017 160 L HA -0.208 4.137 4.340 0.008 0.000 0.208 160 L C 2.560 179.474 176.870 0.073 0.000 1.073 160 L CA 1.431 56.322 54.840 0.085 0.000 0.745 160 L CB -0.615 41.509 42.059 0.108 0.000 0.894 160 L HN 0.347 nan 8.230 nan 0.000 0.432 161 I N -2.865 117.718 120.570 0.021 0.000 2.614 161 I HA -0.243 3.931 4.170 0.008 0.000 0.258 161 I C 2.082 178.142 176.117 -0.095 0.000 1.189 161 I CA 1.507 62.760 61.300 -0.077 0.000 1.462 161 I CB -0.453 37.384 38.000 -0.273 0.000 1.092 161 I HN 0.237 nan 8.210 nan 0.000 0.442 162 H N 1.317 120.390 119.070 0.005 0.000 2.448 162 H HA 0.091 4.651 4.556 0.007 0.000 0.292 162 H C 1.927 177.326 175.328 0.117 0.000 1.035 162 H CA 1.229 57.337 56.048 0.099 0.000 1.349 162 H CB 0.178 29.999 29.762 0.097 0.000 1.425 162 H HN 0.436 nan 8.280 nan 0.000 0.539 163 E N 0.076 120.385 120.200 0.182 0.000 2.338 163 E HA -0.095 4.259 4.350 0.008 0.000 0.197 163 E C 1.760 178.424 176.600 0.106 0.000 1.007 163 E CA 0.786 57.268 56.400 0.137 0.000 0.849 163 E CB 0.267 30.034 29.700 0.112 0.000 0.774 163 E HN 0.274 nan 8.360 nan 0.000 0.506 164 V N 1.231 121.199 119.914 0.090 0.000 2.346 164 V HA -0.194 3.930 4.120 0.008 0.000 0.244 164 V C 2.259 178.402 176.094 0.080 0.000 1.037 164 V CA 1.062 63.404 62.300 0.070 0.000 1.029 164 V CB -0.294 31.559 31.823 0.050 0.000 0.663 164 V HN 0.200 nan 8.190 nan 0.000 0.454 165 L N 0.552 121.832 121.223 0.095 0.000 2.079 165 L HA 0.047 4.392 4.340 0.008 0.000 0.210 165 L C 1.071 178.013 176.870 0.119 0.000 1.081 165 L CA 2.172 57.076 54.840 0.107 0.000 0.752 165 L CB -0.229 41.891 42.059 0.101 0.000 0.896 165 L HN 0.278 nan 8.230 nan 0.000 0.433 166 A N -0.856 122.049 122.820 0.142 0.000 2.872 166 A HA 0.566 4.891 4.320 0.008 0.000 0.305 166 A C -2.664 174.999 177.584 0.131 0.000 1.171 166 A CA -0.959 51.161 52.037 0.139 0.000 0.782 166 A CB -0.084 19.023 19.000 0.180 0.000 1.329 166 A HN 0.041 nan 8.150 nan 0.000 0.432 167 P HA 0.336 nan 4.420 nan 0.000 0.267 167 P C 1.260 178.613 177.300 0.089 0.000 1.200 167 P CA 2.082 65.236 63.100 0.090 0.000 0.772 167 P CB 0.826 32.567 31.700 0.068 0.000 0.855 168 G N 1.605 110.460 108.800 0.090 0.000 2.176 168 G HA2 -0.365 3.599 3.960 0.008 0.000 0.253 168 G HA3 -0.365 3.599 3.960 0.008 0.000 0.253 168 G C 1.149 176.116 174.900 0.112 0.000 0.979 168 G CA 0.241 45.392 45.100 0.085 0.000 0.641 168 G HN 0.732 nan 8.290 nan 0.000 0.530 169 C N -0.193 119.194 119.300 0.146 0.000 2.422 169 C HA 0.432 4.897 4.460 0.008 0.000 0.286 169 C C 2.387 177.538 174.990 0.269 0.000 1.412 169 C CA 1.139 60.274 59.018 0.196 0.000 1.786 169 C CB -1.141 26.727 27.740 0.214 0.000 1.835 169 C HN 0.468 nan 8.230 nan 0.000 0.533 170 L N 0.465 121.829 121.223 0.234 0.000 2.585 170 L HA 0.127 4.471 4.340 0.008 0.000 0.226 170 L C 1.948 178.968 176.870 0.250 0.000 1.113 170 L CA 0.346 55.371 54.840 0.309 0.000 0.876 170 L CB -0.562 41.615 42.059 0.197 0.000 1.072 170 L HN 0.162 nan 8.230 nan 0.000 0.468 171 D N 1.816 122.297 120.400 0.135 0.000 2.133 171 D HA -0.232 4.412 4.640 0.008 0.000 0.192 171 D C 2.104 178.385 176.300 -0.033 0.000 1.001 171 D CA 1.777 55.807 54.000 0.049 0.000 0.844 171 D CB 0.055 40.871 40.800 0.027 0.000 0.944 171 D HN 0.308 nan 8.370 nan 0.000 0.447 172 A N -0.741 121.984 122.820 -0.158 0.000 2.239 172 A HA 0.042 4.367 4.320 0.008 0.000 0.209 172 A C 0.042 177.229 177.584 -0.661 0.000 1.171 172 A CA 0.196 51.963 52.037 -0.451 0.000 0.768 172 A CB -0.376 18.232 19.000 -0.653 0.000 0.790 172 A HN 0.102 nan 8.150 nan 0.000 0.478 173 F N -0.449 119.512 119.950 0.018 0.000 2.676 173 F HA 0.335 4.867 4.527 0.008 0.000 0.371 173 F C -1.819 173.992 175.800 0.018 0.000 1.141 173 F CA -2.200 55.809 58.000 0.015 0.000 1.133 173 F CB 1.791 40.804 39.000 0.022 0.000 1.376 173 F HN -0.029 nan 8.300 nan 0.000 0.491 174 P HA -0.069 nan 4.420 nan 0.000 0.222 174 P C 1.399 178.755 177.300 0.093 0.000 1.153 174 P CA 1.153 64.305 63.100 0.086 0.000 0.798 174 P CB 0.636 32.361 31.700 0.041 0.000 0.796 175 L N -1.304 119.981 121.223 0.103 0.000 2.179 175 L HA -0.027 4.317 4.340 0.008 0.000 0.208 175 L C 2.789 179.713 176.870 0.091 0.000 1.096 175 L CA 0.817 55.699 54.840 0.070 0.000 0.779 175 L CB -0.841 41.239 42.059 0.034 0.000 0.922 175 L HN -0.126 nan 8.230 nan 0.000 0.443 176 L N -0.938 120.353 121.223 0.114 0.000 2.044 176 L HA -0.136 4.208 4.340 0.008 0.000 0.205 176 L C 2.768 179.740 176.870 0.169 0.000 1.075 176 L CA 0.953 55.861 54.840 0.112 0.000 0.747 176 L CB -0.420 41.670 42.059 0.052 0.000 0.903 176 L HN 0.186 nan 8.230 nan 0.000 0.435 177 S N 0.304 116.094 115.700 0.150 0.000 2.365 177 S HA -0.272 4.203 4.470 0.008 0.000 0.225 177 S C 2.127 176.781 174.600 0.091 0.000 1.039 177 S CA 1.554 59.823 58.200 0.116 0.000 1.033 177 S CB -0.432 62.830 63.200 0.103 0.000 0.887 177 S HN 0.525 nan 8.310 nan 0.000 0.447 178 A N 0.237 123.111 122.820 0.089 0.000 1.930 178 A HA -0.065 4.260 4.320 0.008 0.000 0.217 178 A C 1.964 179.585 177.584 0.062 0.000 1.175 178 A CA 1.452 53.524 52.037 0.057 0.000 0.627 178 A CB -0.836 18.190 19.000 0.043 0.000 0.815 178 A HN 0.612 nan 8.150 nan 0.000 0.443 179 Y N 0.479 120.755 120.300 -0.041 0.000 2.200 179 Y HA -0.144 4.410 4.550 0.007 0.000 0.290 179 Y C 2.204 178.070 175.900 -0.058 0.000 1.137 179 Y CA 1.898 59.957 58.100 -0.069 0.000 1.163 179 Y CB -0.334 38.088 38.460 -0.065 0.000 0.988 179 Y HN 0.043 nan 8.280 nan 0.000 0.518 180 V N 0.270 120.183 119.914 -0.000 0.000 2.407 180 V HA -0.252 3.872 4.120 0.008 0.000 0.248 180 V C 2.492 178.524 176.094 -0.103 0.000 1.055 180 V CA 1.972 64.219 62.300 -0.088 0.000 1.049 180 V CB -1.375 30.466 31.823 0.030 0.000 0.662 180 V HN 0.654 nan 8.190 nan 0.000 0.455 181 G N -0.930 107.836 108.800 -0.057 0.000 2.430 181 G HA2 -0.183 3.781 3.960 0.008 0.000 0.216 181 G HA3 -0.183 3.781 3.960 0.008 0.000 0.216 181 G C 1.694 176.548 174.900 -0.077 0.000 1.146 181 G CA 0.546 45.618 45.100 -0.048 0.000 0.793 181 G HN 0.398 nan 8.290 nan 0.000 0.537 182 R N -0.604 119.830 120.500 -0.110 0.000 2.070 182 R HA 0.009 4.353 4.340 0.008 0.000 0.233 182 R C 2.416 178.625 176.300 -0.152 0.000 1.137 182 R CA 1.113 57.136 56.100 -0.129 0.000 0.945 182 R CB -0.318 29.887 30.300 -0.158 0.000 0.845 182 R HN 0.275 nan 8.270 nan 0.000 0.430 183 L N 0.249 121.324 121.223 -0.246 0.000 2.093 183 L HA -0.067 4.278 4.340 0.008 0.000 0.208 183 L C 2.328 179.124 176.870 -0.122 0.000 1.085 183 L CA 1.522 56.232 54.840 -0.216 0.000 0.755 183 L CB -0.616 41.206 42.059 -0.394 0.000 0.904 183 L HN 0.096 nan 8.230 nan 0.000 0.435 184 S N -0.357 115.274 115.700 -0.116 0.000 2.402 184 S HA -0.197 4.277 4.470 0.008 0.000 0.233 184 S C 1.945 176.526 174.600 -0.032 0.000 1.030 184 S CA 1.211 59.376 58.200 -0.059 0.000 1.003 184 S CB -0.379 62.792 63.200 -0.049 0.000 0.813 184 S HN 0.502 nan 8.310 nan 0.000 0.477 185 A N 0.876 123.674 122.820 -0.036 0.000 2.251 185 A HA 0.189 4.514 4.320 0.008 0.000 0.209 185 A C 0.764 178.346 177.584 -0.003 0.000 1.187 185 A CA -0.232 51.794 52.037 -0.017 0.000 0.823 185 A CB -0.033 18.954 19.000 -0.022 0.000 0.846 185 A HN 0.342 nan 8.150 nan 0.000 0.486 186 R N 0.634 121.134 120.500 0.000 0.000 2.458 186 R HA 0.134 4.478 4.340 0.008 0.000 0.303 186 R C -1.816 174.506 176.300 0.037 0.000 1.013 186 R CA -1.220 54.895 56.100 0.025 0.000 1.026 186 R CB 0.185 30.509 30.300 0.040 0.000 0.948 186 R HN 0.151 nan 8.270 nan 0.000 0.417 187 P HA -0.221 nan 4.420 nan 0.000 0.215 187 P C 0.464 177.797 177.300 0.055 0.000 1.157 187 P CA 1.421 64.545 63.100 0.040 0.000 0.874 187 P CB 0.208 31.930 31.700 0.036 0.000 0.790 188 K N -1.124 119.314 120.400 0.064 0.000 2.097 188 K HA -0.087 4.238 4.320 0.008 0.000 0.205 188 K C 2.018 178.686 176.600 0.113 0.000 1.050 188 K CA 0.884 57.221 56.287 0.083 0.000 0.938 188 K CB -0.940 31.603 32.500 0.072 0.000 0.718 188 K HN 0.084 nan 8.250 nan 0.000 0.442 189 L N 2.301 123.583 121.223 0.099 0.000 2.027 189 L HA -0.145 4.200 4.340 0.008 0.000 0.206 189 L C 2.373 179.307 176.870 0.107 0.000 1.074 189 L CA 1.788 56.699 54.840 0.119 0.000 0.745 189 L CB -0.487 41.631 42.059 0.098 0.000 0.898 189 L HN 0.049 nan 8.230 nan 0.000 0.433 190 K N -0.763 119.673 120.400 0.060 0.000 2.032 190 K HA -0.205 4.120 4.320 0.008 0.000 0.209 190 K C 1.954 178.572 176.600 0.030 0.000 1.048 190 K CA 1.548 57.851 56.287 0.028 0.000 0.927 190 K CB -0.231 32.282 32.500 0.021 0.000 0.712 190 K HN 0.416 nan 8.250 nan 0.000 0.441 191 A N 0.705 123.562 122.820 0.061 0.000 1.902 191 A HA -0.165 4.159 4.320 0.008 0.000 0.217 191 A C 2.003 179.637 177.584 0.083 0.000 1.181 191 A CA 1.417 53.493 52.037 0.064 0.000 0.623 191 A CB -0.796 18.251 19.000 0.079 0.000 0.818 191 A HN 0.555 nan 8.150 nan 0.000 0.443 192 F N 0.518 120.466 119.950 -0.005 0.000 2.146 192 F HA -0.060 4.471 4.527 0.007 0.000 0.298 192 F C 1.727 177.476 175.800 -0.085 0.000 1.096 192 F CA 1.508 59.508 58.000 0.001 0.000 1.275 192 F CB -0.209 38.811 39.000 0.033 0.000 1.008 192 F HN 0.113 nan 8.300 nan 0.000 0.480 193 L N -0.088 120.983 121.223 -0.254 0.000 2.362 193 L HA -0.083 4.262 4.340 0.008 0.000 0.219 193 L C 2.424 179.165 176.870 -0.216 0.000 1.134 193 L CA 0.835 55.367 54.840 -0.514 0.000 0.807 193 L CB -0.824 41.042 42.059 -0.320 0.000 0.927 193 L HN 0.302 nan 8.230 nan 0.000 0.447 194 A N -0.758 121.993 122.820 -0.116 0.000 2.147 194 A HA 0.055 4.379 4.320 0.008 0.000 0.211 194 A C 1.364 178.925 177.584 -0.038 0.000 1.160 194 A CA 0.336 52.349 52.037 -0.040 0.000 0.781 194 A CB -0.109 18.883 19.000 -0.014 0.000 0.842 194 A HN 0.379 nan 8.150 nan 0.000 0.475 195 S N 0.049 115.696 115.700 -0.089 0.000 2.572 195 S HA 0.269 4.744 4.470 0.008 0.000 0.279 195 S C -1.679 172.890 174.600 -0.051 0.000 1.341 195 S CA -0.653 57.506 58.200 -0.069 0.000 1.043 195 S CB 0.799 63.945 63.200 -0.090 0.000 0.887 195 S HN 0.067 nan 8.310 nan 0.000 0.516 196 P HA -0.110 nan 4.420 nan 0.000 0.218 196 P C 1.367 178.658 177.300 -0.015 0.000 1.148 196 P CA 1.219 64.310 63.100 -0.015 0.000 0.822 196 P CB 0.004 31.699 31.700 -0.008 0.000 0.784 197 E N -1.674 118.520 120.200 -0.010 0.000 2.209 197 E HA -0.240 4.114 4.350 0.008 0.000 0.196 197 E C 1.607 178.228 176.600 0.034 0.000 0.993 197 E CA 0.992 57.410 56.400 0.030 0.000 0.819 197 E CB -0.320 29.423 29.700 0.070 0.000 0.745 197 E HN 0.274 nan 8.360 nan 0.000 0.477 198 Y N -0.291 119.865 120.300 -0.241 0.000 2.314 198 Y HA 0.020 4.575 4.550 0.008 0.000 0.294 198 Y C 2.043 177.867 175.900 -0.128 0.000 1.139 198 Y CA 0.817 58.763 58.100 -0.258 0.000 1.162 198 Y CB -0.066 38.007 38.460 -0.646 0.000 1.121 198 Y HN -0.130 nan 8.280 nan 0.000 0.529 199 V N 1.569 121.478 119.914 -0.009 0.000 2.392 199 V HA -0.295 3.830 4.120 0.008 0.000 0.249 199 V C 1.049 177.087 176.094 -0.093 0.000 1.059 199 V CA 2.145 64.417 62.300 -0.047 0.000 1.051 199 V CB -0.633 31.204 31.823 0.024 0.000 0.658 199 V HN 0.484 nan 8.190 nan 0.000 0.455 200 N N -0.077 118.582 118.700 -0.069 0.000 2.268 200 N HA 0.234 4.979 4.740 0.008 0.000 0.204 200 N C 0.051 175.527 175.510 -0.057 0.000 1.124 200 N CA 0.164 53.182 53.050 -0.052 0.000 0.838 200 N CB 0.416 38.887 38.487 -0.027 0.000 0.994 200 N HN 0.393 nan 8.380 nan 0.000 0.489 201 L N 2.447 123.615 121.223 -0.091 0.000 2.295 201 L HA 0.406 4.751 4.340 0.008 0.000 0.285 201 L C -2.006 174.802 176.870 -0.103 0.000 1.035 201 L CA -1.788 53.008 54.840 -0.073 0.000 0.806 201 L CB 1.565 43.593 42.059 -0.051 0.000 1.214 201 L HN -0.200 nan 8.230 nan 0.000 0.426 202 P HA 0.087 nan 4.420 nan 0.000 0.269 202 P C 0.874 178.142 177.300 -0.053 0.000 1.209 202 P CA -0.101 62.958 63.100 -0.068 0.000 0.776 202 P CB 1.386 33.053 31.700 -0.055 0.000 0.876 203 I N 0.562 121.100 120.570 -0.053 0.000 2.142 203 I HA -0.174 4.001 4.170 0.008 0.000 0.240 203 I C 1.302 177.457 176.117 0.062 0.000 1.078 203 I CA 1.560 62.859 61.300 -0.003 0.000 1.343 203 I CB -0.235 37.773 38.000 0.014 0.000 1.046 203 I HN 0.404 nan 8.210 nan 0.000 0.405 204 N N -0.455 118.253 118.700 0.014 0.000 2.545 204 N HA 0.245 4.989 4.740 0.008 0.000 0.289 204 N C 0.629 176.146 175.510 0.011 0.000 1.279 204 N CA 0.063 53.138 53.050 0.042 0.000 0.824 204 N CB 1.183 39.572 38.487 -0.162 0.000 1.395 204 N HN 0.023 nan 8.380 nan 0.000 0.526 205 G N 0.194 109.078 108.800 0.139 0.000 2.453 205 G HA2 -0.180 3.784 3.960 0.008 0.000 0.215 205 G HA3 -0.180 3.784 3.960 0.008 0.000 0.215 205 G C 0.833 175.729 174.900 -0.007 0.000 1.147 205 G CA 0.301 45.439 45.100 0.064 0.000 0.802 205 G HN 0.654 nan 8.290 nan 0.000 0.535 206 N N 0.643 119.298 118.700 -0.074 0.000 2.362 206 N HA 0.177 4.921 4.740 0.008 0.000 0.204 206 N C 1.357 176.742 175.510 -0.208 0.000 1.166 206 N CA 0.155 53.118 53.050 -0.146 0.000 0.831 206 N CB -0.456 37.913 38.487 -0.197 0.000 1.008 206 N HN 0.320 nan 8.380 nan 0.000 0.472 207 G N 0.237 108.924 108.800 -0.189 0.000 2.321 207 G HA2 -0.341 3.623 3.960 0.008 0.000 0.287 207 G HA3 -0.341 3.623 3.960 0.008 0.000 0.287 207 G C -0.473 174.275 174.900 -0.255 0.000 1.018 207 G CA 0.393 45.384 45.100 -0.182 0.000 0.855 207 G HN 0.530 nan 8.290 nan 0.000 0.507 208 K N 0.450 120.626 120.400 -0.374 0.000 2.339 208 K HA 0.427 4.752 4.320 0.008 0.000 0.264 208 K C 0.666 177.002 176.600 -0.440 0.000 0.986 208 K CA -0.552 55.419 56.287 -0.526 0.000 0.866 208 K CB 0.991 32.989 32.500 -0.837 0.000 1.103 208 K HN 0.611 nan 8.250 nan 0.000 0.441 209 Q N 0.000 119.621 119.800 -0.298 0.000 2.315 209 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 209 Q CA 0.000 55.721 55.803 -0.137 0.000 1.022 209 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481