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 1eog_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 FIVGDQIAFA 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 0.000 177.051 177.300 -0.415 0.000 1.155 2 P CA 0.000 62.875 63.100 -0.375 0.000 0.800 2 P CB 0.000 31.489 31.700 -0.352 0.000 0.726 3 Y N 0.213 120.492 120.300 -0.034 0.000 2.446 3 Y HA 0.719 5.271 4.550 0.003 0.000 0.338 3 Y C 0.057 175.868 175.900 -0.149 0.000 1.055 3 Y CA -0.342 57.657 58.100 -0.168 0.000 1.101 3 Y CB 2.069 40.525 38.460 -0.007 0.000 1.221 3 Y HN -0.051 nan 8.280 nan 0.000 0.460 4 T N 2.384 116.810 114.554 -0.214 0.000 2.928 4 T HA 0.515 4.867 4.350 0.003 0.000 0.296 4 T C -1.233 173.379 174.700 -0.147 0.000 1.000 4 T CA -0.647 61.392 62.100 -0.101 0.000 0.989 4 T CB 1.173 69.971 68.868 -0.116 0.000 1.005 4 T HN 0.302 nan 8.240 nan 0.000 0.442 5 V N 3.970 123.944 119.914 0.099 0.000 2.378 5 V HA 0.433 4.555 4.120 0.003 0.000 0.288 5 V C -0.177 175.995 176.094 0.131 0.000 1.016 5 V CA -0.745 61.644 62.300 0.149 0.000 0.840 5 V CB 1.582 33.527 31.823 0.204 0.000 0.994 5 V HN 0.733 nan 8.190 nan 0.000 0.431 6 V N 6.278 126.244 119.914 0.086 0.000 2.350 6 V HA 0.599 4.721 4.120 0.003 0.000 0.276 6 V C -0.671 175.483 176.094 0.101 0.000 1.028 6 V CA -0.409 61.932 62.300 0.069 0.000 0.860 6 V CB 0.946 32.788 31.823 0.032 0.000 0.990 6 V HN 0.779 nan 8.190 nan 0.000 0.453 7 Y N 4.294 124.505 120.300 -0.147 0.000 2.713 7 Y HA 0.587 5.139 4.550 0.003 0.000 0.335 7 Y C -0.787 174.952 175.900 -0.268 0.000 1.222 7 Y CA -1.847 56.080 58.100 -0.288 0.000 1.061 7 Y CB 1.330 39.729 38.460 -0.102 0.000 1.314 7 Y HN 0.482 nan 8.280 nan 0.000 0.453 8 F N 3.968 123.503 119.950 -0.690 0.000 2.485 8 F HA 0.319 4.847 4.527 0.002 0.000 0.327 8 F C -1.607 174.047 175.800 -0.243 0.000 1.203 8 F CA -1.793 55.917 58.000 -0.483 0.000 1.295 8 F CB -0.031 38.583 39.000 -0.644 0.000 1.191 8 F HN 0.193 nan 8.300 nan 0.000 0.588 9 P HA 0.123 nan 4.420 nan 0.000 0.226 9 P C -0.848 176.491 177.300 0.065 0.000 1.783 9 P CA 0.341 63.489 63.100 0.080 0.000 0.980 9 P CB -0.129 31.607 31.700 0.060 0.000 1.967 10 V N -0.778 119.199 119.914 0.104 0.000 3.206 10 V HA 0.472 4.594 4.120 0.003 0.000 0.305 10 V C 1.137 177.374 176.094 0.240 0.000 1.257 10 V CA -1.128 61.241 62.300 0.115 0.000 1.057 10 V CB 2.524 34.394 31.823 0.078 0.000 1.075 10 V HN -0.045 nan 8.190 nan 0.000 0.443 11 R N 1.367 121.969 120.500 0.170 0.000 2.051 11 R HA 0.323 4.665 4.340 0.003 0.000 0.225 11 R C 1.734 178.205 176.300 0.285 0.000 1.155 11 R CA 1.241 57.453 56.100 0.186 0.000 0.945 11 R CB -0.884 29.448 30.300 0.054 0.000 0.840 11 R HN 1.427 nan 8.270 nan 0.000 0.432 12 G N 1.403 110.362 108.800 0.266 0.000 2.660 12 G HA2 -0.416 3.546 3.960 0.003 0.000 0.338 12 G HA3 -0.416 3.546 3.960 0.003 0.000 0.338 12 G C 0.565 175.584 174.900 0.198 0.000 1.336 12 G CA 0.998 46.282 45.100 0.306 0.000 0.990 12 G HN 0.405 nan 8.290 nan 0.000 0.537 13 R N -0.859 119.745 120.500 0.173 0.000 2.339 13 R HA 0.139 4.481 4.340 0.003 0.000 0.199 13 R C 2.012 178.178 176.300 -0.222 0.000 1.018 13 R CA 0.836 56.927 56.100 -0.016 0.000 1.036 13 R CB -0.390 29.915 30.300 0.008 0.000 0.899 13 R HN 0.392 nan 8.270 nan 0.000 0.473 14 C N -1.015 118.095 119.300 -0.316 0.000 2.926 14 C HA 0.290 4.752 4.460 0.003 0.000 0.272 14 C C 2.476 177.401 174.990 -0.108 0.000 1.249 14 C CA -0.182 58.632 59.018 -0.340 0.000 1.691 14 C CB 0.024 27.448 27.740 -0.526 0.000 1.983 14 C HN 0.541 nan 8.230 nan 0.000 0.615 15 A N 1.335 124.172 122.820 0.027 0.000 1.883 15 A HA -0.061 4.261 4.320 0.003 0.000 0.217 15 A C 2.356 179.986 177.584 0.076 0.000 1.186 15 A CA 2.279 54.409 52.037 0.156 0.000 0.624 15 A CB -0.870 18.262 19.000 0.220 0.000 0.822 15 A HN 0.557 nan 8.150 nan 0.000 0.444 16 A N 0.112 122.936 122.820 0.005 0.000 1.902 16 A HA 0.013 4.335 4.320 0.003 0.000 0.217 16 A C 2.124 179.602 177.584 -0.178 0.000 1.181 16 A CA 1.773 53.795 52.037 -0.025 0.000 0.623 16 A CB -0.808 18.196 19.000 0.006 0.000 0.818 16 A HN 1.071 nan 8.150 nan 0.000 0.443 17 L N -1.720 119.348 121.223 -0.258 0.000 2.141 17 L HA 0.013 4.355 4.340 0.003 0.000 0.209 17 L C 2.131 178.648 176.870 -0.588 0.000 1.094 17 L CA 1.964 56.547 54.840 -0.428 0.000 0.763 17 L CB -0.788 40.992 42.059 -0.465 0.000 0.908 17 L HN 0.179 nan 8.230 nan 0.000 0.437 18 R N -0.245 119.953 120.500 -0.502 0.000 2.075 18 R HA 0.021 4.364 4.340 0.003 0.000 0.232 18 R C 2.289 178.094 176.300 -0.825 0.000 1.126 18 R CA 1.957 57.632 56.100 -0.709 0.000 0.963 18 R CB -0.487 29.720 30.300 -0.155 0.000 0.858 18 R HN 0.417 nan 8.270 nan 0.000 0.435 19 M N 0.402 119.703 119.600 -0.500 0.000 2.117 19 M HA -0.174 4.308 4.480 0.003 0.000 0.262 19 M C 2.367 178.230 176.300 -0.728 0.000 1.065 19 M CA 1.487 56.513 55.300 -0.457 0.000 1.114 19 M CB -0.318 32.229 32.600 -0.089 0.000 1.361 19 M HN 0.221 nan 8.290 nan 0.000 0.408 20 L N 0.588 121.218 121.223 -0.989 0.000 2.017 20 L HA -0.221 4.121 4.340 0.003 0.000 0.208 20 L C 2.239 178.635 176.870 -0.790 0.000 1.073 20 L CA 1.407 55.418 54.840 -1.382 0.000 0.745 20 L CB -0.166 41.290 42.059 -1.005 0.000 0.894 20 L HN 0.276 nan 8.230 nan 0.000 0.432 21 L N -0.489 120.304 121.223 -0.716 0.000 2.056 21 L HA -0.179 4.163 4.340 0.003 0.000 0.207 21 L C 2.818 179.529 176.870 -0.264 0.000 1.078 21 L CA 1.092 55.617 54.840 -0.525 0.000 0.749 21 L CB -0.802 40.748 42.059 -0.849 0.000 0.901 21 L HN 0.362 nan 8.230 nan 0.000 0.433 22 A N -0.073 122.525 122.820 -0.370 0.000 1.873 22 A HA -0.282 4.040 4.320 0.003 0.000 0.215 22 A C 1.973 179.495 177.584 -0.103 0.000 1.186 22 A CA 2.104 54.049 52.037 -0.154 0.000 0.616 22 A CB -0.676 18.020 19.000 -0.508 0.000 0.823 22 A HN 0.400 nan 8.150 nan 0.000 0.442 23 D N -1.046 119.246 120.400 -0.179 0.000 2.178 23 D HA -0.113 4.529 4.640 0.003 0.000 0.201 23 D C 1.761 178.045 176.300 -0.026 0.000 0.980 23 D CA 1.001 54.970 54.000 -0.050 0.000 0.842 23 D CB 0.011 40.832 40.800 0.036 0.000 0.948 23 D HN 0.305 nan 8.370 nan 0.000 0.472 24 Q N -0.624 119.125 119.800 -0.085 0.000 2.403 24 Q HA 0.200 4.542 4.340 0.003 0.000 0.203 24 Q C 1.193 177.198 176.000 0.008 0.000 0.932 24 Q CA 0.654 56.437 55.803 -0.035 0.000 0.945 24 Q CB 0.544 29.239 28.738 -0.072 0.000 1.045 24 Q HN 0.370 nan 8.270 nan 0.000 0.511 25 G N 1.569 110.382 108.800 0.022 0.000 2.221 25 G HA2 -0.231 3.731 3.960 0.003 0.000 0.265 25 G HA3 -0.231 3.731 3.960 0.003 0.000 0.265 25 G C 0.004 174.961 174.900 0.094 0.000 1.041 25 G CA 0.101 45.236 45.100 0.058 0.000 0.807 25 G HN 0.179 nan 8.290 nan 0.000 0.502 26 Q N -0.096 119.785 119.800 0.135 0.000 2.227 26 Q HA 0.625 4.967 4.340 0.003 0.000 0.245 26 Q C 0.161 176.371 176.000 0.350 0.000 0.926 26 Q CA -0.191 55.751 55.803 0.232 0.000 0.895 26 Q CB 1.695 30.588 28.738 0.259 0.000 1.230 26 Q HN 0.240 nan 8.270 nan 0.000 0.450 27 S N 1.594 117.483 115.700 0.314 0.000 2.525 27 S HA 0.717 5.189 4.470 0.003 0.000 0.290 27 S C -0.917 173.943 174.600 0.433 0.000 1.152 27 S CA -0.709 57.642 58.200 0.251 0.000 1.072 27 S CB 0.634 63.878 63.200 0.072 0.000 1.027 27 S HN 0.555 nan 8.310 nan 0.000 0.500 28 W N 2.106 123.460 121.300 0.090 0.000 3.074 28 W HA 0.763 5.425 4.660 0.003 0.000 0.332 28 W C -1.538 175.014 176.519 0.055 0.000 1.253 28 W CA -1.052 56.355 57.345 0.103 0.000 1.180 28 W CB 0.584 30.134 29.460 0.150 0.000 1.445 28 W HN 0.462 nan 8.180 nan 0.000 0.573 29 K N 1.636 122.131 120.400 0.159 0.000 2.182 29 K HA 0.394 4.716 4.320 0.003 0.000 0.262 29 K C -0.787 175.926 176.600 0.188 0.000 0.957 29 K CA -0.204 56.106 56.287 0.037 0.000 0.842 29 K CB 1.496 34.013 32.500 0.029 0.000 1.099 29 K HN 0.436 nan 8.250 nan 0.000 0.438 30 E N 3.391 123.659 120.200 0.113 0.000 2.113 30 E HA 0.158 4.510 4.350 0.003 0.000 0.273 30 E C -0.805 175.865 176.600 0.116 0.000 0.924 30 E CA -0.521 55.995 56.400 0.194 0.000 0.764 30 E CB 1.468 31.294 29.700 0.210 0.000 1.104 30 E HN 0.540 nan 8.360 nan 0.000 0.406 31 E N 2.410 122.677 120.200 0.112 0.000 2.081 31 E HA 0.224 4.576 4.350 0.003 0.000 0.276 31 E C -0.325 176.321 176.600 0.076 0.000 0.950 31 E CA -0.567 55.877 56.400 0.073 0.000 0.776 31 E CB 1.891 31.623 29.700 0.054 0.000 1.094 31 E HN 0.162 nan 8.360 nan 0.000 0.402 32 V N 3.581 123.537 119.914 0.070 0.000 2.530 32 V HA 0.121 4.243 4.120 0.003 0.000 0.282 32 V C 0.283 176.408 176.094 0.051 0.000 1.048 32 V CA -0.519 61.821 62.300 0.065 0.000 0.997 32 V CB 1.390 33.255 31.823 0.071 0.000 0.987 32 V HN 0.341 nan 8.190 nan 0.000 0.477 33 V N 4.640 124.566 119.914 0.020 0.000 2.357 33 V HA 0.369 4.491 4.120 0.003 0.000 0.284 33 V C 0.485 176.681 176.094 0.169 0.000 1.018 33 V CA -0.562 61.769 62.300 0.050 0.000 0.841 33 V CB 1.715 33.487 31.823 -0.085 0.000 0.991 33 V HN 1.028 nan 8.190 nan 0.000 0.437 34 T N 1.565 116.227 114.554 0.180 0.000 2.904 34 T HA 0.324 4.676 4.350 0.003 0.000 0.290 34 T C 1.306 176.156 174.700 0.249 0.000 1.018 34 T CA -0.469 61.740 62.100 0.182 0.000 1.075 34 T CB 1.624 70.562 68.868 0.117 0.000 0.986 34 T HN 0.177 nan 8.240 nan 0.000 0.523 35 V N 1.540 121.548 119.914 0.157 0.000 2.370 35 V HA -0.189 3.933 4.120 0.003 0.000 0.252 35 V C 2.776 178.980 176.094 0.182 0.000 1.068 35 V CA 2.385 64.761 62.300 0.127 0.000 1.061 35 V CB -0.954 30.870 31.823 0.002 0.000 0.656 35 V HN 1.063 nan 8.190 nan 0.000 0.455 36 E N -0.319 119.961 120.200 0.133 0.000 2.072 36 E HA -0.181 4.171 4.350 0.003 0.000 0.191 36 E C 2.258 178.936 176.600 0.130 0.000 0.985 36 E CA 1.670 58.133 56.400 0.106 0.000 0.801 36 E CB -0.059 29.683 29.700 0.071 0.000 0.750 36 E HN 0.661 nan 8.360 nan 0.000 0.452 37 T N 0.594 115.248 114.554 0.166 0.000 2.821 37 T HA -0.170 4.182 4.350 0.003 0.000 0.267 37 T C 1.268 176.103 174.700 0.225 0.000 1.046 37 T CA 0.947 63.146 62.100 0.165 0.000 1.139 37 T CB -0.411 68.560 68.868 0.172 0.000 0.871 37 T HN 0.428 nan 8.240 nan 0.000 0.454 38 W N 1.899 123.268 121.300 0.115 0.000 2.402 38 W HA -0.098 4.564 4.660 0.003 0.000 0.286 38 W C 1.711 178.284 176.519 0.090 0.000 1.221 38 W CA 0.878 58.313 57.345 0.150 0.000 1.257 38 W CB -0.061 29.588 29.460 0.315 0.000 1.120 38 W HN 0.370 nan 8.180 nan 0.000 0.551 39 Q N -0.142 119.718 119.800 0.100 0.000 2.435 39 Q HA -0.165 4.177 4.340 0.003 0.000 0.207 39 Q C 1.988 177.944 176.000 -0.074 0.000 0.956 39 Q CA 0.661 56.447 55.803 -0.028 0.000 0.917 39 Q CB -0.244 28.518 28.738 0.040 0.000 0.997 39 Q HN 0.201 nan 8.270 nan 0.000 0.497 40 E N 0.396 120.569 120.200 -0.044 0.000 2.204 40 E HA -0.172 4.180 4.350 0.003 0.000 0.195 40 E C 1.330 177.867 176.600 -0.105 0.000 0.990 40 E CA 1.320 57.691 56.400 -0.048 0.000 0.821 40 E CB 0.012 29.706 29.700 -0.010 0.000 0.750 40 E HN 0.462 nan 8.360 nan 0.000 0.477 41 G N 0.074 108.753 108.800 -0.201 0.000 2.284 41 G HA2 -0.413 3.549 3.960 0.003 0.000 0.247 41 G HA3 -0.413 3.549 3.960 0.003 0.000 0.247 41 G C 1.336 176.110 174.900 -0.210 0.000 1.012 41 G CA 1.425 46.373 45.100 -0.253 0.000 0.618 41 G HN 0.526 nan 8.290 nan 0.000 0.521 42 S N 0.417 116.040 115.700 -0.128 0.000 2.368 42 S HA 0.124 4.596 4.470 0.003 0.000 0.224 42 S C 2.260 176.812 174.600 -0.080 0.000 1.029 42 S CA 1.426 59.575 58.200 -0.085 0.000 0.988 42 S CB -0.310 62.865 63.200 -0.041 0.000 0.838 42 S HN 0.737 nan 8.310 nan 0.000 0.462 43 L N 1.621 122.804 121.223 -0.066 0.000 1.994 43 L HA -0.115 4.227 4.340 0.003 0.000 0.208 43 L C 2.803 179.646 176.870 -0.044 0.000 1.071 43 L CA 2.194 57.042 54.840 0.013 0.000 0.745 43 L CB -0.618 41.522 42.059 0.135 0.000 0.892 43 L HN 0.435 nan 8.230 nan 0.000 0.431 44 K N 0.002 120.177 120.400 -0.376 0.000 2.074 44 K HA -0.213 4.109 4.320 0.003 0.000 0.209 44 K C 1.777 178.254 176.600 -0.205 0.000 1.048 44 K CA 1.617 57.568 56.287 -0.559 0.000 0.926 44 K CB -0.143 31.631 32.500 -1.211 0.000 0.713 44 K HN 0.439 nan 8.250 nan 0.000 0.444 45 A N 0.509 123.217 122.820 -0.187 0.000 2.216 45 A HA -0.066 4.256 4.320 0.003 0.000 0.214 45 A C 1.792 179.332 177.584 -0.073 0.000 1.160 45 A CA 1.531 53.500 52.037 -0.113 0.000 0.725 45 A CB -0.299 18.639 19.000 -0.103 0.000 0.784 45 A HN 0.519 nan 8.150 nan 0.000 0.472 46 S N -2.261 113.413 115.700 -0.043 0.000 2.524 46 S HA 0.120 4.592 4.470 0.003 0.000 0.215 46 S C 0.403 174.993 174.600 -0.017 0.000 0.986 46 S CA -0.190 58.003 58.200 -0.011 0.000 0.911 46 S CB -0.830 62.389 63.200 0.033 0.000 0.805 46 S HN 0.370 nan 8.310 nan 0.000 0.501 47 C N 2.875 122.153 119.300 -0.038 0.000 2.499 47 C HA 0.399 4.861 4.460 0.003 0.000 0.386 47 C C 1.872 176.565 174.990 -0.495 0.000 1.293 47 C CA -0.785 58.102 59.018 -0.217 0.000 1.884 47 C CB -0.184 27.606 27.740 0.083 0.000 2.509 47 C HN 0.626 nan 8.230 nan 0.000 0.566 48 L N 3.918 124.521 121.223 -1.034 0.000 2.030 48 L HA -0.210 4.133 4.340 0.003 0.000 0.222 48 L C 1.275 177.759 176.870 -0.643 0.000 1.082 48 L CA 2.394 56.727 54.840 -0.845 0.000 0.785 48 L CB -0.519 40.887 42.059 -1.088 0.000 0.895 48 L HN 0.789 nan 8.230 nan 0.000 0.439 49 Y N -0.451 119.682 120.300 -0.278 0.000 2.658 49 Y HA 0.481 5.032 4.550 0.001 0.000 0.276 49 Y C 1.554 177.444 175.900 -0.018 0.000 1.167 49 Y CA -0.279 57.764 58.100 -0.096 0.000 1.230 49 Y CB -0.186 38.250 38.460 -0.040 0.000 1.144 49 Y HN 0.255 nan 8.280 nan 0.000 0.529 50 G N 0.673 109.518 108.800 0.074 0.000 2.225 50 G HA2 -0.263 3.699 3.960 0.003 0.000 0.267 50 G HA3 -0.263 3.699 3.960 0.003 0.000 0.267 50 G C -0.074 175.048 174.900 0.370 0.000 1.024 50 G CA 0.242 45.437 45.100 0.158 0.000 0.784 50 G HN 0.432 nan 8.290 nan 0.000 0.507 51 Q N -1.486 118.530 119.800 0.361 0.000 2.462 51 Q HA 0.709 5.051 4.340 0.003 0.000 0.285 51 Q C -0.188 175.992 176.000 0.299 0.000 1.035 51 Q CA -0.994 55.038 55.803 0.382 0.000 0.799 51 Q CB 1.972 30.874 28.738 0.273 0.000 1.452 51 Q HN 0.222 nan 8.270 nan 0.000 0.404 52 L N 1.843 123.116 121.223 0.084 0.000 2.358 52 L HA 0.623 4.965 4.340 0.003 0.000 0.268 52 L C -2.009 174.992 176.870 0.219 0.000 1.032 52 L CA -1.977 52.895 54.840 0.055 0.000 0.805 52 L CB 0.902 42.712 42.059 -0.415 0.000 1.253 52 L HN 0.439 nan 8.230 nan 0.000 0.452 53 P HA 0.142 nan 4.420 nan 0.000 0.274 53 P C -1.529 175.837 177.300 0.109 0.000 1.237 53 P CA -0.485 62.680 63.100 0.108 0.000 0.793 53 P CB 1.298 32.897 31.700 -0.169 0.000 0.977 54 K N 1.449 121.879 120.400 0.051 0.000 2.270 54 K HA 0.515 4.837 4.320 0.003 0.000 0.255 54 K C -1.805 174.768 176.600 -0.045 0.000 0.936 54 K CA -0.702 55.510 56.287 -0.125 0.000 0.809 54 K CB 1.018 33.480 32.500 -0.063 0.000 1.131 54 K HN 0.390 nan 8.250 nan 0.000 0.427 55 F N 2.468 122.240 119.950 -0.297 0.000 2.565 55 F HA 0.369 4.898 4.527 0.003 0.000 0.313 55 F C -1.289 174.414 175.800 -0.161 0.000 1.091 55 F CA -0.394 57.496 58.000 -0.183 0.000 0.915 55 F CB 2.144 41.034 39.000 -0.183 0.000 1.208 55 F HN 0.499 nan 8.300 nan 0.000 0.453 56 Q N 3.798 123.160 119.800 -0.730 0.000 2.356 56 Q HA 0.291 4.633 4.340 0.003 0.000 0.270 56 Q C -1.941 173.760 176.000 -0.499 0.000 1.058 56 Q CA -0.986 54.549 55.803 -0.446 0.000 0.802 56 Q CB 2.620 31.202 28.738 -0.260 0.000 1.303 56 Q HN 0.516 nan 8.270 nan 0.000 0.444 57 D N 1.432 121.744 120.400 -0.147 0.000 2.389 57 D HA 0.397 5.039 4.640 0.003 0.000 0.256 57 D C 0.585 176.884 176.300 -0.001 0.000 1.239 57 D CA 0.652 54.693 54.000 0.068 0.000 0.925 57 D CB 0.805 41.839 40.800 0.391 0.000 1.145 57 D HN 0.748 nan 8.370 nan 0.000 0.542 58 G N 4.880 113.640 108.800 -0.067 0.000 2.565 58 G HA2 -0.329 3.633 3.960 0.003 0.000 0.295 58 G HA3 -0.329 3.633 3.960 0.003 0.000 0.295 58 G C 0.457 175.325 174.900 -0.053 0.000 1.165 58 G CA 0.688 45.755 45.100 -0.056 0.000 0.977 58 G HN 0.626 nan 8.290 nan 0.000 0.546 59 D N 0.205 120.584 120.400 -0.034 0.000 2.463 59 D HA 0.402 5.044 4.640 0.003 0.000 0.224 59 D C 0.723 177.003 176.300 -0.034 0.000 1.174 59 D CA -0.279 53.700 54.000 -0.035 0.000 0.829 59 D CB 0.148 40.934 40.800 -0.024 0.000 0.993 59 D HN 0.513 nan 8.370 nan 0.000 0.497 60 L N 1.028 122.229 121.223 -0.037 0.000 2.260 60 L HA 0.356 4.698 4.340 0.003 0.000 0.289 60 L C -0.680 176.146 176.870 -0.073 0.000 1.057 60 L CA -0.113 54.698 54.840 -0.049 0.000 0.811 60 L CB 1.108 43.133 42.059 -0.056 0.000 1.184 60 L HN -0.030 nan 8.230 nan 0.000 0.429 61 T N 5.562 120.071 114.554 -0.076 0.000 2.767 61 T HA 0.529 4.881 4.350 0.003 0.000 0.284 61 T C -0.426 174.179 174.700 -0.158 0.000 0.973 61 T CA -0.370 61.651 62.100 -0.131 0.000 0.996 61 T CB 1.279 70.081 68.868 -0.110 0.000 0.927 61 T HN 0.193 nan 8.240 nan 0.000 0.456 62 L N 3.427 124.519 121.223 -0.218 0.000 2.341 62 L HA 0.672 5.014 4.340 0.003 0.000 0.267 62 L C -1.016 175.629 176.870 -0.376 0.000 1.009 62 L CA -0.984 53.754 54.840 -0.171 0.000 0.819 62 L CB 1.485 43.512 42.059 -0.053 0.000 1.323 62 L HN 0.623 nan 8.230 nan 0.000 0.425 63 Y N 0.372 120.711 120.300 0.065 0.000 2.605 63 Y HA 0.657 5.211 4.550 0.006 0.000 0.343 63 Y C -0.660 175.299 175.900 0.097 0.000 1.036 63 Y CA -0.881 57.276 58.100 0.096 0.000 1.065 63 Y CB 1.673 40.209 38.460 0.127 0.000 1.288 63 Y HN 0.466 nan 8.280 nan 0.000 0.481 64 Q N 0.191 120.146 119.800 0.258 0.000 2.375 64 Q HA -0.124 4.218 4.340 0.003 0.000 0.245 64 Q C 0.797 176.804 176.000 0.012 0.000 1.129 64 Q CA 0.558 56.442 55.803 0.135 0.000 0.513 64 Q CB -0.860 27.964 28.738 0.144 0.000 0.631 64 Q HN 1.012 nan 8.270 nan 0.000 0.320 65 S N 1.666 117.352 115.700 -0.024 0.000 2.365 65 S HA -0.277 4.195 4.470 0.003 0.000 0.225 65 S C 1.147 175.672 174.600 -0.126 0.000 1.039 65 S CA 2.016 60.152 58.200 -0.107 0.000 1.033 65 S CB -0.179 62.966 63.200 -0.092 0.000 0.887 65 S HN 0.673 nan 8.310 nan 0.000 0.447 66 N N 0.931 119.590 118.700 -0.069 0.000 2.309 66 N HA -0.004 4.738 4.740 0.003 0.000 0.182 66 N C 1.665 177.091 175.510 -0.140 0.000 1.018 66 N CA 1.418 54.420 53.050 -0.080 0.000 0.876 66 N CB -0.390 38.092 38.487 -0.008 0.000 0.972 66 N HN 0.426 nan 8.380 nan 0.000 0.434 67 T N 0.938 115.436 114.554 -0.093 0.000 2.777 67 T HA -0.021 4.331 4.350 0.003 0.000 0.266 67 T C 1.875 176.474 174.700 -0.169 0.000 1.040 67 T CA 0.798 62.846 62.100 -0.086 0.000 1.141 67 T CB -0.166 68.698 68.868 -0.007 0.000 0.868 67 T HN 0.176 nan 8.240 nan 0.000 0.444 68 I N 0.706 121.128 120.570 -0.247 0.000 2.179 68 I HA -0.134 4.038 4.170 0.003 0.000 0.242 68 I C 2.297 178.131 176.117 -0.472 0.000 1.088 68 I CA 1.172 62.206 61.300 -0.444 0.000 1.357 68 I CB -0.459 37.152 38.000 -0.647 0.000 1.051 68 I HN 0.184 nan 8.210 nan 0.000 0.409 69 L N 0.261 121.225 121.223 -0.431 0.000 2.012 69 L HA -0.226 4.116 4.340 0.003 0.000 0.210 69 L C 2.848 179.246 176.870 -0.787 0.000 1.073 69 L CA 1.543 56.093 54.840 -0.483 0.000 0.748 69 L CB -0.584 41.299 42.059 -0.293 0.000 0.891 69 L HN 0.192 nan 8.230 nan 0.000 0.431 70 R N -1.263 118.749 120.500 -0.813 0.000 2.096 70 R HA -0.209 4.133 4.340 0.003 0.000 0.235 70 R C 2.308 178.420 176.300 -0.312 0.000 1.127 70 R CA 1.500 57.109 56.100 -0.818 0.000 0.968 70 R CB -0.553 29.531 30.300 -0.361 0.000 0.861 70 R HN 0.387 nan 8.270 nan 0.000 0.440 71 H N 0.835 119.729 119.070 -0.293 0.000 2.290 71 H HA -0.104 4.454 4.556 0.004 0.000 0.298 71 H C 1.694 176.927 175.328 -0.159 0.000 1.087 71 H CA 1.540 57.488 56.048 -0.166 0.000 1.291 71 H CB -0.094 29.572 29.762 -0.160 0.000 1.369 71 H HN -0.026 nan 8.280 nan 0.000 0.492 72 L N 0.145 121.134 121.223 -0.389 0.000 2.131 72 L HA 0.003 4.345 4.340 0.003 0.000 0.210 72 L C 2.766 179.491 176.870 -0.243 0.000 1.092 72 L CA 1.761 56.369 54.840 -0.386 0.000 0.759 72 L CB -1.362 40.438 42.059 -0.431 0.000 0.903 72 L HN 0.556 nan 8.230 nan 0.000 0.435 73 G N -1.315 107.347 108.800 -0.231 0.000 2.402 73 G HA2 -0.282 3.680 3.960 0.003 0.000 0.216 73 G HA3 -0.282 3.680 3.960 0.003 0.000 0.216 73 G C 1.936 176.919 174.900 0.137 0.000 1.162 73 G CA 0.707 45.796 45.100 -0.018 0.000 0.777 73 G HN 0.273 nan 8.290 nan 0.000 0.539 74 R N 0.125 120.703 120.500 0.130 0.000 2.062 74 R HA -0.056 4.286 4.340 0.003 0.000 0.229 74 R C 2.982 179.269 176.300 -0.021 0.000 1.128 74 R CA 1.967 58.128 56.100 0.101 0.000 0.960 74 R CB -0.426 29.901 30.300 0.044 0.000 0.855 74 R HN 0.461 nan 8.270 nan 0.000 0.432 75 T N -1.714 112.755 114.554 -0.141 0.000 3.023 75 T HA -0.019 4.333 4.350 0.003 0.000 0.266 75 T C 1.317 175.987 174.700 -0.050 0.000 1.093 75 T CA 0.598 62.626 62.100 -0.120 0.000 1.129 75 T CB 0.133 68.866 68.868 -0.225 0.000 0.899 75 T HN 0.055 nan 8.240 nan 0.000 0.491 76 L N 0.911 122.105 121.223 -0.048 0.000 2.693 76 L HA 0.523 4.865 4.340 0.003 0.000 0.235 76 L C 1.651 178.526 176.870 0.009 0.000 1.127 76 L CA 0.345 55.176 54.840 -0.015 0.000 0.914 76 L CB -0.357 41.679 42.059 -0.037 0.000 1.193 76 L HN 0.581 nan 8.230 nan 0.000 0.502 77 G N 0.673 109.491 108.800 0.029 0.000 2.256 77 G HA2 -0.258 3.704 3.960 0.003 0.000 0.272 77 G HA3 -0.258 3.704 3.960 0.003 0.000 0.272 77 G C 0.317 175.251 174.900 0.057 0.000 1.076 77 G CA 0.357 45.485 45.100 0.048 0.000 0.882 77 G HN 0.311 nan 8.290 nan 0.000 0.497 78 L N -0.899 120.382 121.223 0.097 0.000 3.168 78 L HA 0.400 4.742 4.340 0.003 0.000 0.277 78 L C 0.359 177.331 176.870 0.170 0.000 1.308 78 L CA -0.579 54.310 54.840 0.082 0.000 0.976 78 L CB 0.362 42.472 42.059 0.086 0.000 1.383 78 L HN 0.194 nan 8.230 nan 0.000 0.572 79 Y N 1.123 121.479 120.300 0.093 0.000 2.672 79 Y HA 0.544 5.095 4.550 0.003 0.000 0.272 79 Y C 0.889 176.819 175.900 0.050 0.000 1.055 79 Y CA -0.531 57.655 58.100 0.143 0.000 1.151 79 Y CB 0.760 39.316 38.460 0.160 0.000 1.190 79 Y HN 0.303 nan 8.280 nan 0.000 0.574 80 G N 1.278 110.176 108.800 0.163 0.000 2.730 80 G HA2 -0.262 3.700 3.960 0.003 0.000 0.686 80 G HA3 -0.262 3.700 3.960 0.003 0.000 0.686 80 G C 0.663 175.606 174.900 0.072 0.000 1.343 80 G CA -0.175 44.983 45.100 0.097 0.000 0.826 80 G HN 0.427 nan 8.290 nan 0.000 0.582 81 K N -0.345 120.080 120.400 0.043 0.000 2.305 81 K HA 0.204 4.526 4.320 0.003 0.000 0.199 81 K C 0.588 177.203 176.600 0.026 0.000 1.047 81 K CA 1.670 57.976 56.287 0.030 0.000 0.976 81 K CB 0.150 32.664 32.500 0.023 0.000 0.765 81 K HN 0.846 nan 8.250 nan 0.000 0.474 82 D N -1.188 119.229 120.400 0.028 0.000 2.759 82 D HA 0.021 4.663 4.640 0.003 0.000 0.321 82 D C 0.409 176.718 176.300 0.015 0.000 1.267 82 D CA -0.792 53.217 54.000 0.015 0.000 0.933 82 D CB 0.606 41.413 40.800 0.012 0.000 1.431 82 D HN -0.124 nan 8.370 nan 0.000 0.504 83 Q N -0.895 118.905 119.800 0.001 0.000 2.124 83 Q HA -0.218 4.124 4.340 0.003 0.000 0.202 83 Q C 1.801 177.811 176.000 0.016 0.000 0.977 83 Q CA 1.692 57.493 55.803 -0.004 0.000 0.850 83 Q CB -0.022 28.709 28.738 -0.011 0.000 0.901 83 Q HN 0.587 nan 8.270 nan 0.000 0.429 84 Q N 0.849 120.660 119.800 0.018 0.000 2.046 84 Q HA -0.196 4.146 4.340 0.003 0.000 0.200 84 Q C 1.685 177.705 176.000 0.034 0.000 0.975 84 Q CA 1.361 57.177 55.803 0.022 0.000 0.836 84 Q CB 0.175 28.922 28.738 0.015 0.000 0.896 84 Q HN 0.361 nan 8.270 nan 0.000 0.428 85 E N 0.008 120.231 120.200 0.038 0.000 2.110 85 E HA -0.190 4.162 4.350 0.003 0.000 0.193 85 E C 1.972 178.624 176.600 0.087 0.000 0.988 85 E CA 0.790 57.218 56.400 0.047 0.000 0.804 85 E CB -0.159 29.566 29.700 0.043 0.000 0.745 85 E HN 0.489 nan 8.360 nan 0.000 0.458 86 A N 1.828 124.723 122.820 0.124 0.000 1.908 86 A HA -0.178 4.144 4.320 0.003 0.000 0.218 86 A C 2.448 180.173 177.584 0.234 0.000 1.181 86 A CA 1.889 54.078 52.037 0.253 0.000 0.627 86 A CB -0.666 18.391 19.000 0.094 0.000 0.818 86 A HN 0.298 nan 8.150 nan 0.000 0.445 87 A N -0.313 122.580 122.820 0.122 0.000 1.902 87 A HA -0.057 4.265 4.320 0.003 0.000 0.217 87 A C 2.174 179.806 177.584 0.081 0.000 1.181 87 A CA 1.554 53.650 52.037 0.098 0.000 0.623 87 A CB -0.599 18.433 19.000 0.054 0.000 0.818 87 A HN 0.491 nan 8.150 nan 0.000 0.443 88 L N -0.681 120.574 121.223 0.054 0.000 2.093 88 L HA -0.134 4.208 4.340 0.003 0.000 0.208 88 L C 2.505 179.372 176.870 -0.005 0.000 1.085 88 L CA 0.869 55.721 54.840 0.020 0.000 0.755 88 L CB -0.630 41.433 42.059 0.007 0.000 0.904 88 L HN 0.233 nan 8.230 nan 0.000 0.435 89 V N -0.095 119.811 119.914 -0.013 0.000 2.332 89 V HA -0.306 3.816 4.120 0.003 0.000 0.248 89 V C 2.179 178.194 176.094 -0.131 0.000 1.055 89 V CA 1.926 64.132 62.300 -0.155 0.000 1.038 89 V CB -0.482 31.201 31.823 -0.233 0.000 0.651 89 V HN 0.440 nan 8.190 nan 0.000 0.450 90 D N -0.662 119.779 120.400 0.068 0.000 2.117 90 D HA -0.217 4.425 4.640 0.003 0.000 0.197 90 D C 2.062 178.409 176.300 0.078 0.000 0.987 90 D CA 1.662 55.750 54.000 0.146 0.000 0.829 90 D CB -0.232 40.701 40.800 0.222 0.000 0.961 90 D HN 0.413 nan 8.370 nan 0.000 0.460 91 M N 0.348 119.978 119.600 0.051 0.000 2.149 91 M HA -0.170 4.312 4.480 0.003 0.000 0.261 91 M C 1.929 178.250 176.300 0.037 0.000 1.064 91 M CA 1.185 56.507 55.300 0.035 0.000 1.102 91 M CB 0.134 32.744 32.600 0.018 0.000 1.369 91 M HN -0.154 nan 8.290 nan 0.000 0.408 92 V N 0.833 120.758 119.914 0.018 0.000 2.270 92 V HA -0.282 3.840 4.120 0.003 0.000 0.245 92 V C 2.285 178.417 176.094 0.063 0.000 1.043 92 V CA 2.157 64.491 62.300 0.057 0.000 1.014 92 V CB -1.139 30.669 31.823 -0.025 0.000 0.645 92 V HN 0.618 nan 8.190 nan 0.000 0.447 93 N N 0.100 118.790 118.700 -0.015 0.000 2.149 93 N HA -0.216 4.526 4.740 0.003 0.000 0.188 93 N C 1.515 177.075 175.510 0.084 0.000 1.019 93 N CA 1.772 54.836 53.050 0.024 0.000 0.857 93 N CB -0.098 38.443 38.487 0.089 0.000 0.997 93 N HN 0.453 nan 8.380 nan 0.000 0.426 94 D N -0.159 120.295 120.400 0.090 0.000 2.117 94 D HA -0.075 4.567 4.640 0.003 0.000 0.197 94 D C 1.809 178.169 176.300 0.100 0.000 0.987 94 D CA 1.102 55.154 54.000 0.087 0.000 0.829 94 D CB -0.739 40.104 40.800 0.071 0.000 0.961 94 D HN 0.408 nan 8.370 nan 0.000 0.460 95 G N 0.577 109.453 108.800 0.126 0.000 2.418 95 G HA2 -0.199 3.763 3.960 0.003 0.000 0.217 95 G HA3 -0.199 3.763 3.960 0.003 0.000 0.217 95 G C 1.868 176.944 174.900 0.292 0.000 1.158 95 G CA 0.785 45.992 45.100 0.178 0.000 0.771 95 G HN 0.232 nan 8.290 nan 0.000 0.545 96 V N 0.973 121.032 119.914 0.242 0.000 2.287 96 V HA -0.184 3.938 4.120 0.003 0.000 0.248 96 V C 2.696 178.848 176.094 0.097 0.000 1.053 96 V CA 2.342 64.689 62.300 0.078 0.000 1.027 96 V CB -0.399 31.383 31.823 -0.068 0.000 0.646 96 V HN 0.463 nan 8.190 nan 0.000 0.447 97 E N 0.643 120.901 120.200 0.097 0.000 2.085 97 E HA -0.238 4.114 4.350 0.003 0.000 0.194 97 E C 1.800 178.469 176.600 0.115 0.000 0.994 97 E CA 1.725 58.183 56.400 0.096 0.000 0.801 97 E CB -0.437 29.313 29.700 0.083 0.000 0.743 97 E HN 0.600 nan 8.360 nan 0.000 0.453 98 D N -0.353 120.117 120.400 0.117 0.000 2.117 98 D HA -0.149 4.493 4.640 0.003 0.000 0.197 98 D C 1.874 178.263 176.300 0.148 0.000 0.987 98 D CA 0.968 55.036 54.000 0.114 0.000 0.829 98 D CB -0.283 40.570 40.800 0.088 0.000 0.961 98 D HN 0.233 nan 8.370 nan 0.000 0.460 99 L N 0.865 122.191 121.223 0.172 0.000 2.156 99 L HA -0.002 4.340 4.340 0.003 0.000 0.208 99 L C 2.201 179.248 176.870 0.296 0.000 1.095 99 L CA 1.343 56.311 54.840 0.214 0.000 0.770 99 L CB -0.382 41.789 42.059 0.186 0.000 0.914 99 L HN -0.157 nan 8.230 nan 0.000 0.439 100 R N -1.316 119.326 120.500 0.237 0.000 2.081 100 R HA -0.185 4.157 4.340 0.003 0.000 0.235 100 R C 2.351 178.835 176.300 0.306 0.000 1.131 100 R CA 1.943 58.204 56.100 0.270 0.000 0.960 100 R CB -0.651 29.753 30.300 0.173 0.000 0.856 100 R HN 0.501 nan 8.270 nan 0.000 0.436 101 C N 0.855 120.290 119.300 0.226 0.000 2.413 101 C HA -0.075 4.387 4.460 0.003 0.000 0.276 101 C C 2.423 177.549 174.990 0.226 0.000 1.248 101 C CA 0.939 60.075 59.018 0.197 0.000 1.742 101 C CB -0.633 27.192 27.740 0.141 0.000 2.017 101 C HN 0.520 nan 8.230 nan 0.000 0.481 102 K N -0.588 119.974 120.400 0.270 0.000 2.097 102 K HA -0.182 4.140 4.320 0.003 0.000 0.206 102 K C 1.940 178.778 176.600 0.397 0.000 1.049 102 K CA 1.643 58.127 56.287 0.328 0.000 0.933 102 K CB -0.406 32.308 32.500 0.356 0.000 0.717 102 K HN 0.670 nan 8.250 nan 0.000 0.442 103 Y N 1.836 122.319 120.300 0.305 0.000 2.114 103 Y HA -0.187 4.365 4.550 0.004 0.000 0.284 103 Y C 1.906 177.813 175.900 0.012 0.000 1.143 103 Y CA 1.307 59.468 58.100 0.100 0.000 1.135 103 Y CB -0.238 38.318 38.460 0.159 0.000 0.980 103 Y HN -0.093 nan 8.280 nan 0.000 0.499 104 I N -0.594 120.065 120.570 0.149 0.000 2.163 104 I HA -0.367 3.805 4.170 0.003 0.000 0.243 104 I C 2.829 179.000 176.117 0.091 0.000 1.085 104 I CA 1.767 63.142 61.300 0.126 0.000 1.347 104 I CB -0.734 37.434 38.000 0.279 0.000 1.044 104 I HN 0.299 nan 8.210 nan 0.000 0.408 105 S N 1.016 116.775 115.700 0.098 0.000 2.365 105 S HA -0.244 4.228 4.470 0.003 0.000 0.225 105 S C 2.065 176.670 174.600 0.009 0.000 1.039 105 S CA 1.829 60.080 58.200 0.085 0.000 1.033 105 S CB -0.442 62.819 63.200 0.100 0.000 0.887 105 S HN 0.358 nan 8.310 nan 0.000 0.447 106 L N 1.628 122.793 121.223 -0.096 0.000 2.012 106 L HA -0.051 4.291 4.340 0.003 0.000 0.210 106 L C 2.144 178.909 176.870 -0.176 0.000 1.073 106 L CA 1.803 56.535 54.840 -0.181 0.000 0.748 106 L CB -0.626 41.168 42.059 -0.442 0.000 0.891 106 L HN 0.331 nan 8.230 nan 0.000 0.431 107 I N -0.928 119.418 120.570 -0.373 0.000 2.163 107 I HA -0.312 3.860 4.170 0.003 0.000 0.243 107 I C 2.329 178.183 176.117 -0.439 0.000 1.085 107 I CA 1.835 62.836 61.300 -0.499 0.000 1.347 107 I CB -1.337 36.121 38.000 -0.903 0.000 1.044 107 I HN 0.323 nan 8.210 nan 0.000 0.408 108 Y N -0.132 120.092 120.300 -0.128 0.000 2.510 108 Y HA 0.038 4.591 4.550 0.005 0.000 0.273 108 Y C 2.531 178.405 175.900 -0.043 0.000 1.119 108 Y CA 0.588 58.638 58.100 -0.084 0.000 1.286 108 Y CB -0.330 38.086 38.460 -0.072 0.000 1.061 108 Y HN 0.034 nan 8.280 nan 0.000 0.542 109 T N -0.281 114.333 114.554 0.100 0.000 3.044 109 T HA 0.058 4.410 4.350 0.003 0.000 0.237 109 T C 0.328 175.057 174.700 0.047 0.000 1.001 109 T CA 0.593 62.735 62.100 0.071 0.000 1.160 109 T CB -0.096 68.811 68.868 0.064 0.000 0.889 109 T HN 0.471 nan 8.240 nan 0.000 0.442 110 N N -0.076 118.645 118.700 0.035 0.000 2.732 110 N HA 0.191 4.933 4.740 0.003 0.000 0.235 110 N C -0.069 175.448 175.510 0.011 0.000 1.466 110 N CA -0.356 52.711 53.050 0.027 0.000 0.751 110 N CB 0.145 38.642 38.487 0.017 0.000 1.317 110 N HN 0.093 nan 8.380 nan 0.000 0.525 111 Y N 1.669 121.911 120.300 -0.096 0.000 2.220 111 Y HA -0.001 4.550 4.550 0.002 0.000 0.291 111 Y C 1.804 177.654 175.900 -0.084 0.000 1.129 111 Y CA 1.686 59.709 58.100 -0.129 0.000 1.161 111 Y CB 0.378 38.738 38.460 -0.166 0.000 0.997 111 Y HN 0.340 nan 8.280 nan 0.000 0.522 112 E N 0.301 120.499 120.200 -0.005 0.000 2.072 112 E HA -0.088 4.264 4.350 0.003 0.000 0.191 112 E C 1.998 178.535 176.600 -0.104 0.000 0.985 112 E CA 1.472 57.839 56.400 -0.055 0.000 0.801 112 E CB -0.414 29.306 29.700 0.034 0.000 0.750 112 E HN 0.474 nan 8.360 nan 0.000 0.452 113 A N -0.441 122.338 122.820 -0.068 0.000 2.308 113 A HA 0.342 4.664 4.320 0.003 0.000 0.217 113 A C 1.796 179.346 177.584 -0.057 0.000 1.216 113 A CA 0.731 52.737 52.037 -0.051 0.000 0.864 113 A CB 0.131 19.119 19.000 -0.020 0.000 0.902 113 A HN 0.264 nan 8.150 nan 0.000 0.499 114 G N -0.859 107.885 108.800 -0.094 0.000 3.274 114 G HA2 0.096 4.058 3.960 0.003 0.000 0.250 114 G HA3 0.096 4.058 3.960 0.003 0.000 0.250 114 G C 1.187 176.044 174.900 -0.072 0.000 1.024 114 G CA 0.549 45.615 45.100 -0.055 0.000 0.840 114 G HN 0.401 nan 8.290 nan 0.000 0.522 115 K N 1.001 121.275 120.400 -0.211 0.000 2.057 115 K HA -0.112 4.210 4.320 0.003 0.000 0.207 115 K C 1.681 178.258 176.600 -0.037 0.000 1.049 115 K CA 1.649 57.801 56.287 -0.225 0.000 0.931 115 K CB -0.039 32.168 32.500 -0.488 0.000 0.714 115 K HN 0.086 nan 8.250 nan 0.000 0.440 116 D N 1.065 121.439 120.400 -0.042 0.000 2.092 116 D HA -0.168 4.474 4.640 0.003 0.000 0.193 116 D C 1.620 177.948 176.300 0.045 0.000 0.994 116 D CA 1.404 55.407 54.000 0.006 0.000 0.828 116 D CB -0.451 40.344 40.800 -0.008 0.000 0.963 116 D HN 0.273 nan 8.370 nan 0.000 0.450 117 D N -0.567 119.860 120.400 0.045 0.000 2.123 117 D HA -0.170 4.472 4.640 0.003 0.000 0.196 117 D C 1.872 178.228 176.300 0.093 0.000 0.992 117 D CA 0.666 54.700 54.000 0.056 0.000 0.833 117 D CB -0.292 40.537 40.800 0.048 0.000 0.954 117 D HN 0.233 nan 8.370 nan 0.000 0.455 118 Y N 0.553 120.856 120.300 0.006 0.000 2.200 118 Y HA -0.169 4.383 4.550 0.003 0.000 0.290 118 Y C 2.076 178.017 175.900 0.069 0.000 1.137 118 Y CA 1.043 59.167 58.100 0.041 0.000 1.163 118 Y CB -0.262 38.220 38.460 0.035 0.000 0.988 118 Y HN -0.161 nan 8.280 nan 0.000 0.518 119 V N 0.600 120.674 119.914 0.268 0.000 2.515 119 V HA -0.280 3.842 4.120 0.003 0.000 0.250 119 V C 2.128 178.275 176.094 0.089 0.000 1.058 119 V CA 2.139 64.558 62.300 0.199 0.000 1.064 119 V CB -0.505 31.416 31.823 0.163 0.000 0.675 119 V HN 0.345 nan 8.190 nan 0.000 0.461 120 K N 0.539 120.973 120.400 0.057 0.000 2.057 120 K HA -0.059 4.263 4.320 0.003 0.000 0.206 120 K C 2.180 178.783 176.600 0.004 0.000 1.050 120 K CA 1.474 57.779 56.287 0.030 0.000 0.935 120 K CB -0.348 32.165 32.500 0.022 0.000 0.715 120 K HN 0.461 nan 8.250 nan 0.000 0.439 121 A N 1.313 124.112 122.820 -0.036 0.000 2.119 121 A HA -0.011 4.311 4.320 0.003 0.000 0.216 121 A C 1.967 179.489 177.584 -0.104 0.000 1.152 121 A CA 0.461 52.453 52.037 -0.075 0.000 0.708 121 A CB -0.428 18.506 19.000 -0.111 0.000 0.805 121 A HN 0.199 nan 8.150 nan 0.000 0.460 122 L N -0.074 121.083 121.223 -0.110 0.000 1.997 122 L HA -0.177 4.165 4.340 0.003 0.000 0.216 122 L C -0.509 176.361 176.870 0.001 0.000 1.074 122 L CA 2.183 56.974 54.840 -0.082 0.000 0.763 122 L CB -1.128 40.960 42.059 0.048 0.000 0.890 122 L HN 0.245 nan 8.230 nan 0.000 0.434 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 1.387 178.780 177.300 0.156 0.000 1.150 123 P CA 1.821 65.067 63.100 0.243 0.000 0.843 123 P CB -0.261 31.562 31.700 0.206 0.000 0.787 124 G N -0.589 108.239 108.800 0.046 0.000 2.443 124 G HA2 -0.222 3.740 3.960 0.003 0.000 0.219 124 G HA3 -0.222 3.740 3.960 0.003 0.000 0.219 124 G C 1.491 176.348 174.900 -0.070 0.000 1.131 124 G CA 0.470 45.568 45.100 -0.004 0.000 0.775 124 G HN 0.234 nan 8.290 nan 0.000 0.547 125 Q N -0.173 119.571 119.800 -0.094 0.000 2.245 125 Q HA 0.181 4.523 4.340 0.003 0.000 0.201 125 Q C 2.527 178.437 176.000 -0.150 0.000 0.955 125 Q CA 0.482 56.211 55.803 -0.123 0.000 0.870 125 Q CB -0.021 28.645 28.738 -0.119 0.000 0.945 125 Q HN 0.501 nan 8.270 nan 0.000 0.461 126 L N -0.088 121.018 121.223 -0.194 0.000 2.354 126 L HA 0.040 4.382 4.340 0.003 0.000 0.212 126 L C 2.358 178.946 176.870 -0.469 0.000 1.091 126 L CA 0.254 54.912 54.840 -0.303 0.000 0.828 126 L CB -0.170 41.532 42.059 -0.596 0.000 0.973 126 L HN 0.080 nan 8.230 nan 0.000 0.461 127 K N 0.906 121.098 120.400 -0.346 0.000 2.074 127 K HA -0.197 4.125 4.320 0.003 0.000 0.209 127 K C -0.579 175.886 176.600 -0.225 0.000 1.048 127 K CA 1.720 57.910 56.287 -0.161 0.000 0.926 127 K CB -0.690 31.827 32.500 0.027 0.000 0.713 127 K HN 0.149 nan 8.250 nan 0.000 0.444 128 P HA -0.156 nan 4.420 nan 0.000 0.216 128 P C 0.740 177.768 177.300 -0.454 0.000 1.153 128 P CA 1.359 64.182 63.100 -0.462 0.000 0.858 128 P CB -0.028 31.264 31.700 -0.681 0.000 0.789 129 F N -0.355 119.474 119.950 -0.202 0.000 2.186 129 F HA -0.089 4.440 4.527 0.003 0.000 0.299 129 F C 2.447 178.108 175.800 -0.231 0.000 1.090 129 F CA 1.056 58.918 58.000 -0.230 0.000 1.307 129 F CB -1.350 37.487 39.000 -0.272 0.000 1.019 129 F HN -0.041 nan 8.300 nan 0.000 0.489 130 E N 0.403 120.557 120.200 -0.078 0.000 2.077 130 E HA -0.152 4.200 4.350 0.003 0.000 0.193 130 E C 2.045 178.627 176.600 -0.029 0.000 0.989 130 E CA 2.092 58.469 56.400 -0.040 0.000 0.800 130 E CB -0.495 29.241 29.700 0.059 0.000 0.746 130 E HN 0.245 nan 8.360 nan 0.000 0.452 131 T N 0.935 115.459 114.554 -0.051 0.000 2.746 131 T HA -0.111 4.241 4.350 0.003 0.000 0.267 131 T C 1.842 176.507 174.700 -0.058 0.000 1.039 131 T CA 1.344 63.415 62.100 -0.049 0.000 1.142 131 T CB -0.290 68.537 68.868 -0.069 0.000 0.866 131 T HN 0.120 nan 8.240 nan 0.000 0.444 132 L N 0.148 121.325 121.223 -0.077 0.000 2.042 132 L HA -0.095 4.247 4.340 0.003 0.000 0.210 132 L C 2.452 179.282 176.870 -0.066 0.000 1.076 132 L CA 0.747 55.548 54.840 -0.066 0.000 0.749 132 L CB -0.544 41.482 42.059 -0.055 0.000 0.893 132 L HN 0.201 nan 8.230 nan 0.000 0.432 133 L N -0.006 121.164 121.223 -0.088 0.000 2.017 133 L HA -0.222 4.120 4.340 0.003 0.000 0.208 133 L C 2.934 179.770 176.870 -0.057 0.000 1.073 133 L CA 2.245 57.022 54.840 -0.104 0.000 0.745 133 L CB -0.889 41.083 42.059 -0.145 0.000 0.894 133 L HN 0.417 nan 8.230 nan 0.000 0.432 134 S N -1.597 114.079 115.700 -0.039 0.000 2.442 134 S HA -0.231 4.241 4.470 0.003 0.000 0.236 134 S C 1.681 176.267 174.600 -0.023 0.000 1.007 134 S CA 1.076 59.263 58.200 -0.022 0.000 0.965 134 S CB -0.487 62.706 63.200 -0.012 0.000 0.773 134 S HN 0.642 nan 8.310 nan 0.000 0.504 135 Q N 0.943 120.726 119.800 -0.028 0.000 2.403 135 Q HA 0.235 4.577 4.340 0.003 0.000 0.203 135 Q C 0.332 176.321 176.000 -0.018 0.000 0.932 135 Q CA 0.067 55.856 55.803 -0.023 0.000 0.945 135 Q CB -0.033 28.689 28.738 -0.026 0.000 1.045 135 Q HN 0.702 nan 8.270 nan 0.000 0.511 136 N N 0.893 119.580 118.700 -0.021 0.000 2.800 136 N HA 0.064 4.806 4.740 0.003 0.000 0.240 136 N C -0.946 174.557 175.510 -0.012 0.000 1.096 136 N CA 0.018 53.061 53.050 -0.012 0.000 0.877 136 N CB 0.311 38.793 38.487 -0.009 0.000 1.138 136 N HN 0.025 nan 8.380 nan 0.000 0.509 137 Q N 1.431 121.226 119.800 -0.009 0.000 2.487 137 Q HA -0.185 4.157 4.340 0.003 0.000 0.279 137 Q C 0.672 176.662 176.000 -0.017 0.000 1.228 137 Q CA 0.764 56.561 55.803 -0.011 0.000 0.873 137 Q CB -1.581 27.151 28.738 -0.010 0.000 1.260 137 Q HN 0.980 nan 8.270 nan 0.000 0.471 138 G N -1.418 107.372 108.800 -0.016 0.000 2.225 138 G HA2 -0.133 3.829 3.960 0.003 0.000 0.267 138 G HA3 -0.133 3.829 3.960 0.003 0.000 0.267 138 G C 0.716 175.605 174.900 -0.020 0.000 1.024 138 G CA 0.688 45.779 45.100 -0.016 0.000 0.784 138 G HN 1.649 nan 8.290 nan 0.000 0.507 139 G N -0.962 107.822 108.800 -0.027 0.000 2.249 139 G HA2 -0.306 3.656 3.960 0.003 0.000 0.273 139 G HA3 -0.306 3.656 3.960 0.003 0.000 0.273 139 G C 1.032 175.914 174.900 -0.031 0.000 1.036 139 G CA 1.232 46.311 45.100 -0.034 0.000 0.824 139 G HN 0.790 nan 8.290 nan 0.000 0.504 140 K N -0.448 119.924 120.400 -0.046 0.000 2.393 140 K HA 0.092 4.414 4.320 0.003 0.000 0.193 140 K C 2.047 178.562 176.600 -0.141 0.000 1.026 140 K CA 1.418 57.664 56.287 -0.069 0.000 1.064 140 K CB 0.281 32.748 32.500 -0.055 0.000 0.833 140 K HN 0.732 nan 8.250 nan 0.000 0.521 141 T N -2.295 112.159 114.554 -0.167 0.000 1.944 141 T HA 0.353 4.705 4.350 0.003 0.000 0.177 141 T C 0.438 174.827 174.700 -0.518 0.000 0.694 141 T CA -0.423 61.445 62.100 -0.387 0.000 1.337 141 T CB -0.088 68.664 68.868 -0.194 0.000 3.196 141 T HN -0.139 nan 8.240 nan 0.000 0.405 142 F N -0.463 119.521 119.950 0.055 0.000 2.611 142 F HA 0.648 5.177 4.527 0.003 0.000 0.374 142 F C 1.453 177.269 175.800 0.027 0.000 1.110 142 F CA -1.401 56.658 58.000 0.098 0.000 1.090 142 F CB 0.423 39.430 39.000 0.012 0.000 1.388 142 F HN 0.231 nan 8.300 nan 0.000 0.501 143 I N 0.330 121.021 120.570 0.203 0.000 2.315 143 I HA -0.011 4.161 4.170 0.003 0.000 0.248 143 I C 0.023 176.136 176.117 -0.007 0.000 1.117 143 I CA 1.334 62.614 61.300 -0.033 0.000 1.404 143 I CB 0.021 37.956 38.000 -0.110 0.000 1.071 143 I HN 0.077 nan 8.210 nan 0.000 0.419 144 V N 0.928 120.860 119.914 0.030 0.000 2.623 144 V HA 0.716 4.838 4.120 0.003 0.000 0.304 144 V C 0.356 176.480 176.094 0.050 0.000 1.054 144 V CA -0.349 61.958 62.300 0.012 0.000 0.882 144 V CB 0.544 32.347 31.823 -0.033 0.000 1.002 144 V HN 0.604 nan 8.190 nan 0.000 0.424 145 G N 5.121 113.953 108.800 0.053 0.000 2.601 145 G HA2 -0.199 3.763 3.960 0.003 0.000 0.252 145 G HA3 -0.199 3.763 3.960 0.003 0.000 0.252 145 G C -0.100 174.882 174.900 0.137 0.000 1.294 145 G CA 0.530 45.672 45.100 0.069 0.000 0.912 145 G HN 1.242 nan 8.290 nan 0.000 0.574 146 D N -0.324 120.164 120.400 0.148 0.000 2.571 146 D HA 0.360 5.002 4.640 0.003 0.000 0.239 146 D C 0.666 177.152 176.300 0.309 0.000 1.267 146 D CA 0.594 54.742 54.000 0.246 0.000 0.823 146 D CB 0.079 40.961 40.800 0.137 0.000 1.056 146 D HN 0.975 nan 8.370 nan 0.000 0.494 147 Q N -0.547 119.320 119.800 0.112 0.000 2.389 147 Q HA 0.436 4.778 4.340 0.003 0.000 0.277 147 Q C -0.816 174.737 176.000 -0.744 0.000 1.082 147 Q CA -1.149 54.515 55.803 -0.231 0.000 0.810 147 Q CB 2.063 30.730 28.738 -0.119 0.000 1.374 147 Q HN 0.161 nan 8.270 nan 0.000 0.422 148 I N 1.358 121.161 120.570 -1.278 0.000 2.779 148 I HA 0.478 4.650 4.170 0.003 0.000 0.285 148 I C -0.635 175.178 176.117 -0.505 0.000 1.134 148 I CA 0.002 60.581 61.300 -1.202 0.000 1.398 148 I CB 0.885 38.244 38.000 -1.069 0.000 1.404 148 I HN 0.909 nan 8.210 nan 0.000 0.587 149 A N 5.201 127.775 122.820 -0.410 0.000 2.435 149 A HA 0.429 4.751 4.320 0.003 0.000 0.296 149 A C 0.171 177.612 177.584 -0.239 0.000 1.147 149 A CA -0.619 51.246 52.037 -0.286 0.000 0.775 149 A CB 0.654 19.432 19.000 -0.370 0.000 1.340 149 A HN 0.807 nan 8.150 nan 0.000 0.427 150 F N -0.885 118.987 119.950 -0.129 0.000 2.216 150 F HA 0.062 4.591 4.527 0.003 0.000 0.300 150 F C 1.964 177.730 175.800 -0.057 0.000 1.085 150 F CA 1.560 59.537 58.000 -0.038 0.000 1.326 150 F CB -0.793 38.096 39.000 -0.186 0.000 1.027 150 F HN 0.406 nan 8.300 nan 0.000 0.497 151 A N 0.892 123.164 122.820 -0.913 0.000 1.972 151 A HA -0.186 4.136 4.320 0.003 0.000 0.219 151 A C 2.039 179.462 177.584 -0.268 0.000 1.169 151 A CA 1.862 53.553 52.037 -0.578 0.000 0.635 151 A CB -1.035 17.560 19.000 -0.676 0.000 0.810 151 A HN 0.523 nan 8.150 nan 0.000 0.446 152 D N -1.166 119.064 120.400 -0.282 0.000 2.123 152 D HA -0.179 4.463 4.640 0.003 0.000 0.196 152 D C 1.648 177.812 176.300 -0.226 0.000 0.992 152 D CA 1.605 55.488 54.000 -0.195 0.000 0.833 152 D CB -0.252 40.370 40.800 -0.297 0.000 0.954 152 D HN 0.631 nan 8.370 nan 0.000 0.455 153 Y N 1.229 121.486 120.300 -0.072 0.000 2.242 153 Y HA -0.100 4.452 4.550 0.003 0.000 0.291 153 Y C 2.215 178.080 175.900 -0.059 0.000 1.137 153 Y CA 0.749 58.806 58.100 -0.071 0.000 1.181 153 Y CB -0.744 37.661 38.460 -0.091 0.000 0.989 153 Y HN 0.013 nan 8.280 nan 0.000 0.527 154 N N -0.024 118.723 118.700 0.079 0.000 2.142 154 N HA -0.190 4.552 4.740 0.003 0.000 0.186 154 N C 1.863 177.344 175.510 -0.048 0.000 1.023 154 N CA 0.820 53.883 53.050 0.021 0.000 0.852 154 N CB -0.174 38.326 38.487 0.022 0.000 0.998 154 N HN 0.202 nan 8.380 nan 0.000 0.424 155 L N 1.079 122.241 121.223 -0.102 0.000 2.093 155 L HA -0.054 4.288 4.340 0.003 0.000 0.208 155 L C 2.044 178.865 176.870 -0.082 0.000 1.085 155 L CA 1.150 55.874 54.840 -0.192 0.000 0.755 155 L CB -0.770 41.146 42.059 -0.238 0.000 0.904 155 L HN 0.245 nan 8.230 nan 0.000 0.435 156 L N -0.168 121.054 121.223 -0.001 0.000 2.017 156 L HA -0.222 4.120 4.340 0.003 0.000 0.208 156 L C 2.167 179.045 176.870 0.012 0.000 1.073 156 L CA 2.331 57.174 54.840 0.005 0.000 0.745 156 L CB -0.986 41.043 42.059 -0.051 0.000 0.894 156 L HN 0.509 nan 8.230 nan 0.000 0.432 157 D N -0.976 119.441 120.400 0.027 0.000 2.104 157 D HA -0.260 4.382 4.640 0.003 0.000 0.194 157 D C 2.174 178.482 176.300 0.013 0.000 0.994 157 D CA 1.627 55.656 54.000 0.049 0.000 0.830 157 D CB -0.227 40.611 40.800 0.063 0.000 0.959 157 D HN 0.293 nan 8.370 nan 0.000 0.452 158 L N 0.121 121.329 121.223 -0.026 0.000 2.042 158 L HA -0.119 4.223 4.340 0.003 0.000 0.210 158 L C 2.184 179.083 176.870 0.048 0.000 1.076 158 L CA 1.560 56.384 54.840 -0.026 0.000 0.749 158 L CB -0.470 41.518 42.059 -0.118 0.000 0.893 158 L HN 0.225 nan 8.230 nan 0.000 0.432 159 L N -1.643 119.570 121.223 -0.018 0.000 2.056 159 L HA -0.213 4.130 4.340 0.003 0.000 0.207 159 L C 2.503 179.421 176.870 0.080 0.000 1.078 159 L CA 1.123 55.972 54.840 0.016 0.000 0.749 159 L CB -0.597 41.461 42.059 -0.002 0.000 0.901 159 L HN 0.277 nan 8.230 nan 0.000 0.433 160 L N 0.302 121.561 121.223 0.061 0.000 2.042 160 L HA -0.236 4.107 4.340 0.003 0.000 0.210 160 L C 2.587 179.495 176.870 0.064 0.000 1.076 160 L CA 1.577 56.461 54.840 0.073 0.000 0.749 160 L CB -0.527 41.585 42.059 0.088 0.000 0.893 160 L HN 0.366 nan 8.230 nan 0.000 0.432 161 I N -3.609 116.970 120.570 0.015 0.000 2.546 161 I HA -0.224 3.948 4.170 0.003 0.000 0.255 161 I C 2.172 178.220 176.117 -0.115 0.000 1.163 161 I CA 1.386 62.637 61.300 -0.083 0.000 1.457 161 I CB -0.622 37.215 38.000 -0.271 0.000 1.092 161 I HN 0.174 nan 8.210 nan 0.000 0.434 162 H N 1.255 120.292 119.070 -0.055 0.000 2.462 162 H HA 0.034 4.592 4.556 0.003 0.000 0.292 162 H C 2.088 177.469 175.328 0.089 0.000 1.049 162 H CA 1.204 57.282 56.048 0.049 0.000 1.334 162 H CB 0.060 29.860 29.762 0.063 0.000 1.404 162 H HN 0.357 nan 8.280 nan 0.000 0.544 163 E N 0.087 120.382 120.200 0.158 0.000 2.204 163 E HA -0.092 4.260 4.350 0.003 0.000 0.194 163 E C 2.117 178.776 176.600 0.098 0.000 0.989 163 E CA 0.530 57.005 56.400 0.126 0.000 0.824 163 E CB 0.158 29.918 29.700 0.101 0.000 0.756 163 E HN 0.301 nan 8.360 nan 0.000 0.477 164 V N 1.081 121.042 119.914 0.079 0.000 2.346 164 V HA -0.197 3.925 4.120 0.003 0.000 0.244 164 V C 2.390 178.531 176.094 0.079 0.000 1.037 164 V CA 1.031 63.370 62.300 0.065 0.000 1.029 164 V CB -0.350 31.501 31.823 0.046 0.000 0.663 164 V HN 0.176 nan 8.190 nan 0.000 0.454 165 L N 0.601 121.878 121.223 0.090 0.000 2.046 165 L HA 0.132 4.474 4.340 0.003 0.000 0.208 165 L C 1.164 178.109 176.870 0.125 0.000 1.077 165 L CA 2.142 57.052 54.840 0.117 0.000 0.747 165 L CB -0.311 41.819 42.059 0.119 0.000 0.896 165 L HN 0.245 nan 8.230 nan 0.000 0.432 166 A N -0.598 122.308 122.820 0.143 0.000 2.855 166 A HA 0.597 4.919 4.320 0.003 0.000 0.313 166 A C -2.584 175.075 177.584 0.126 0.000 1.173 166 A CA -1.118 51.003 52.037 0.140 0.000 0.753 166 A CB -0.097 19.014 19.000 0.185 0.000 1.200 166 A HN 0.064 nan 8.150 nan 0.000 0.442 167 P HA 0.235 nan 4.420 nan 0.000 0.264 167 P C 1.253 178.603 177.300 0.084 0.000 1.183 167 P CA 2.325 65.475 63.100 0.084 0.000 0.763 167 P CB 0.722 32.461 31.700 0.065 0.000 0.807 168 G N 2.265 111.116 108.800 0.085 0.000 2.184 168 G HA2 -0.374 3.588 3.960 0.003 0.000 0.264 168 G HA3 -0.374 3.588 3.960 0.003 0.000 0.264 168 G C 1.128 176.091 174.900 0.104 0.000 0.975 168 G CA 0.270 45.418 45.100 0.080 0.000 0.642 168 G HN 0.722 nan 8.290 nan 0.000 0.536 169 C N -1.187 118.195 119.300 0.137 0.000 2.422 169 C HA 0.426 4.888 4.460 0.003 0.000 0.286 169 C C 2.221 177.361 174.990 0.249 0.000 1.412 169 C CA 1.090 60.217 59.018 0.182 0.000 1.786 169 C CB -0.850 27.013 27.740 0.204 0.000 1.835 169 C HN 0.278 nan 8.230 nan 0.000 0.533 170 L N 0.904 122.256 121.223 0.214 0.000 2.640 170 L HA 0.207 4.549 4.340 0.003 0.000 0.230 170 L C 1.859 178.852 176.870 0.204 0.000 1.123 170 L CA 1.026 56.032 54.840 0.277 0.000 0.900 170 L CB -0.717 41.454 42.059 0.187 0.000 1.146 170 L HN 0.195 nan 8.230 nan 0.000 0.484 171 D N 0.555 121.021 120.400 0.111 0.000 2.182 171 D HA -0.144 4.498 4.640 0.003 0.000 0.201 171 D C 2.050 178.329 176.300 -0.034 0.000 0.986 171 D CA 1.444 55.468 54.000 0.040 0.000 0.847 171 D CB 0.227 41.040 40.800 0.021 0.000 0.942 171 D HN 0.318 nan 8.370 nan 0.000 0.467 172 A N -0.447 122.292 122.820 -0.136 0.000 2.208 172 A HA 0.036 4.358 4.320 0.003 0.000 0.209 172 A C 0.234 177.447 177.584 -0.618 0.000 1.161 172 A CA 0.101 51.889 52.037 -0.414 0.000 0.782 172 A CB -0.220 18.410 19.000 -0.616 0.000 0.816 172 A HN 0.051 nan 8.150 nan 0.000 0.477 173 F N 0.132 120.090 119.950 0.013 0.000 2.443 173 F HA 0.324 4.854 4.527 0.004 0.000 0.369 173 F C -1.562 174.246 175.800 0.014 0.000 1.090 173 F CA -2.363 55.644 58.000 0.011 0.000 1.129 173 F CB 1.467 40.476 39.000 0.016 0.000 1.367 173 F HN 0.010 nan 8.300 nan 0.000 0.465 174 P HA -0.198 nan 4.420 nan 0.000 0.216 174 P C 1.586 178.939 177.300 0.089 0.000 1.150 174 P CA 1.267 64.414 63.100 0.078 0.000 0.837 174 P CB 0.645 32.367 31.700 0.036 0.000 0.786 175 L N -0.883 120.399 121.223 0.099 0.000 2.044 175 L HA -0.043 4.299 4.340 0.003 0.000 0.205 175 L C 2.866 179.788 176.870 0.087 0.000 1.075 175 L CA 1.453 56.334 54.840 0.069 0.000 0.747 175 L CB -1.856 40.224 42.059 0.034 0.000 0.903 175 L HN -0.108 nan 8.230 nan 0.000 0.435 176 L N -1.467 119.815 121.223 0.098 0.000 2.046 176 L HA -0.199 4.143 4.340 0.003 0.000 0.208 176 L C 2.512 179.481 176.870 0.165 0.000 1.077 176 L CA 1.019 55.916 54.840 0.096 0.000 0.747 176 L CB -0.569 41.512 42.059 0.037 0.000 0.896 176 L HN 0.221 nan 8.230 nan 0.000 0.432 177 S N 0.075 115.864 115.700 0.147 0.000 2.356 177 S HA -0.186 4.286 4.470 0.003 0.000 0.223 177 S C 2.192 176.847 174.600 0.092 0.000 1.032 177 S CA 1.320 59.590 58.200 0.116 0.000 1.005 177 S CB -0.329 62.931 63.200 0.100 0.000 0.867 177 S HN 0.507 nan 8.310 nan 0.000 0.449 178 A N 0.454 123.327 122.820 0.089 0.000 1.930 178 A HA -0.090 4.232 4.320 0.003 0.000 0.217 178 A C 1.958 179.582 177.584 0.067 0.000 1.175 178 A CA 1.496 53.568 52.037 0.058 0.000 0.627 178 A CB -0.937 18.089 19.000 0.044 0.000 0.815 178 A HN 0.592 nan 8.150 nan 0.000 0.443 179 Y N 0.605 120.882 120.300 -0.039 0.000 2.181 179 Y HA -0.190 4.362 4.550 0.003 0.000 0.288 179 Y C 2.262 178.130 175.900 -0.053 0.000 1.146 179 Y CA 2.000 60.062 58.100 -0.064 0.000 1.164 179 Y CB -0.351 38.073 38.460 -0.060 0.000 0.982 179 Y HN 0.059 nan 8.280 nan 0.000 0.515 180 V N 0.159 120.086 119.914 0.022 0.000 2.343 180 V HA -0.256 3.866 4.120 0.003 0.000 0.247 180 V C 2.587 178.622 176.094 -0.097 0.000 1.051 180 V CA 1.967 64.222 62.300 -0.076 0.000 1.036 180 V CB -1.482 30.360 31.823 0.032 0.000 0.654 180 V HN 0.641 nan 8.190 nan 0.000 0.451 181 G N -0.679 108.093 108.800 -0.047 0.000 2.402 181 G HA2 -0.265 3.697 3.960 0.003 0.000 0.216 181 G HA3 -0.265 3.697 3.960 0.003 0.000 0.216 181 G C 1.727 176.583 174.900 -0.074 0.000 1.162 181 G CA 0.835 45.909 45.100 -0.043 0.000 0.777 181 G HN 0.412 nan 8.290 nan 0.000 0.539 182 R N -0.596 119.841 120.500 -0.105 0.000 2.066 182 R HA 0.014 4.356 4.340 0.003 0.000 0.232 182 R C 2.424 178.632 176.300 -0.154 0.000 1.131 182 R CA 1.037 57.060 56.100 -0.127 0.000 0.955 182 R CB -0.310 29.897 30.300 -0.154 0.000 0.851 182 R HN 0.301 nan 8.270 nan 0.000 0.432 183 L N 0.392 121.465 121.223 -0.249 0.000 2.156 183 L HA -0.024 4.318 4.340 0.003 0.000 0.208 183 L C 2.285 179.086 176.870 -0.116 0.000 1.095 183 L CA 1.442 56.153 54.840 -0.216 0.000 0.770 183 L CB -0.430 41.388 42.059 -0.402 0.000 0.914 183 L HN 0.076 nan 8.230 nan 0.000 0.439 184 S N -0.768 114.866 115.700 -0.109 0.000 2.474 184 S HA -0.051 4.421 4.470 0.003 0.000 0.235 184 S C 1.989 176.571 174.600 -0.031 0.000 0.997 184 S CA 0.881 59.047 58.200 -0.057 0.000 0.949 184 S CB -0.174 62.997 63.200 -0.048 0.000 0.766 184 S HN 0.478 nan 8.310 nan 0.000 0.517 185 A N 1.086 123.885 122.820 -0.035 0.000 2.132 185 A HA 0.183 4.505 4.320 0.003 0.000 0.213 185 A C 0.885 178.469 177.584 -0.000 0.000 1.154 185 A CA -0.130 51.897 52.037 -0.016 0.000 0.753 185 A CB -0.062 18.924 19.000 -0.023 0.000 0.826 185 A HN 0.343 nan 8.150 nan 0.000 0.469 186 R N 0.614 121.117 120.500 0.005 0.000 2.504 186 R HA 0.065 4.407 4.340 0.003 0.000 0.291 186 R C -1.760 174.563 176.300 0.038 0.000 0.974 186 R CA -0.899 55.220 56.100 0.031 0.000 1.077 186 R CB -0.045 30.287 30.300 0.053 0.000 0.926 186 R HN 0.171 nan 8.270 nan 0.000 0.407 187 P HA -0.318 nan 4.420 nan 0.000 0.216 187 P C 0.527 177.859 177.300 0.053 0.000 1.151 187 P CA 1.694 64.818 63.100 0.040 0.000 0.953 187 P CB 0.168 31.890 31.700 0.037 0.000 0.789 188 K N -1.020 119.416 120.400 0.060 0.000 2.097 188 K HA -0.109 4.213 4.320 0.003 0.000 0.206 188 K C 2.244 178.905 176.600 0.101 0.000 1.049 188 K CA 1.056 57.387 56.287 0.074 0.000 0.933 188 K CB -0.794 31.742 32.500 0.059 0.000 0.717 188 K HN 0.151 nan 8.250 nan 0.000 0.442 189 L N 1.388 122.665 121.223 0.089 0.000 2.056 189 L HA -0.204 4.138 4.340 0.003 0.000 0.207 189 L C 2.638 179.567 176.870 0.098 0.000 1.078 189 L CA 1.362 56.266 54.840 0.107 0.000 0.749 189 L CB -0.202 41.912 42.059 0.092 0.000 0.901 189 L HN 0.175 nan 8.230 nan 0.000 0.433 190 K N -0.171 120.264 120.400 0.058 0.000 2.057 190 K HA -0.210 4.112 4.320 0.003 0.000 0.207 190 K C 1.989 178.613 176.600 0.040 0.000 1.049 190 K CA 1.379 57.685 56.287 0.030 0.000 0.931 190 K CB -0.088 32.425 32.500 0.022 0.000 0.714 190 K HN 0.350 nan 8.250 nan 0.000 0.440 191 A N 0.889 123.751 122.820 0.071 0.000 1.865 191 A HA -0.186 4.136 4.320 0.003 0.000 0.217 191 A C 2.026 179.671 177.584 0.101 0.000 1.191 191 A CA 1.530 53.614 52.037 0.078 0.000 0.623 191 A CB -0.934 18.120 19.000 0.092 0.000 0.826 191 A HN 0.522 nan 8.150 nan 0.000 0.444 192 F N 0.633 120.584 119.950 0.001 0.000 2.095 192 F HA -0.134 4.395 4.527 0.003 0.000 0.298 192 F C 1.866 177.632 175.800 -0.057 0.000 1.104 192 F CA 1.703 59.707 58.000 0.007 0.000 1.232 192 F CB -0.338 38.673 39.000 0.017 0.000 0.987 192 F HN 0.128 nan 8.300 nan 0.000 0.475 193 L N -0.309 120.788 121.223 -0.210 0.000 2.353 193 L HA -0.142 4.200 4.340 0.003 0.000 0.220 193 L C 2.261 179.033 176.870 -0.164 0.000 1.133 193 L CA 0.944 55.510 54.840 -0.456 0.000 0.798 193 L CB -0.853 41.028 42.059 -0.297 0.000 0.922 193 L HN 0.285 nan 8.230 nan 0.000 0.445 194 A N -0.983 121.786 122.820 -0.085 0.000 2.348 194 A HA 0.130 4.452 4.320 0.003 0.000 0.224 194 A C 1.162 178.734 177.584 -0.020 0.000 1.227 194 A CA 0.129 52.156 52.037 -0.017 0.000 0.885 194 A CB -0.045 18.953 19.000 -0.003 0.000 0.933 194 A HN 0.356 nan 8.150 nan 0.000 0.506 195 S N -0.474 115.183 115.700 -0.072 0.000 2.617 195 S HA 0.410 4.882 4.470 0.003 0.000 0.269 195 S C -1.846 172.728 174.600 -0.045 0.000 1.292 195 S CA -0.990 57.176 58.200 -0.056 0.000 1.010 195 S CB 1.091 64.251 63.200 -0.066 0.000 0.944 195 S HN 0.005 nan 8.310 nan 0.000 0.536 196 P HA -0.144 nan 4.420 nan 0.000 0.216 196 P C 1.434 178.721 177.300 -0.023 0.000 1.153 196 P CA 1.330 64.419 63.100 -0.018 0.000 0.858 196 P CB 0.019 31.714 31.700 -0.008 0.000 0.789 197 E N -1.875 118.316 120.200 -0.015 0.000 2.114 197 E HA -0.276 4.076 4.350 0.003 0.000 0.199 197 E C 1.838 178.442 176.600 0.007 0.000 1.008 197 E CA 1.339 57.753 56.400 0.024 0.000 0.810 197 E CB -0.384 29.359 29.700 0.071 0.000 0.739 197 E HN 0.257 nan 8.360 nan 0.000 0.456 198 Y N -0.385 119.758 120.300 -0.263 0.000 2.239 198 Y HA -0.032 4.520 4.550 0.004 0.000 0.293 198 Y C 2.081 177.903 175.900 -0.130 0.000 1.126 198 Y CA 0.992 58.924 58.100 -0.280 0.000 1.128 198 Y CB -0.348 37.733 38.460 -0.632 0.000 1.066 198 Y HN -0.145 nan 8.280 nan 0.000 0.516 199 V N 1.571 121.431 119.914 -0.090 0.000 2.332 199 V HA -0.325 3.797 4.120 0.003 0.000 0.248 199 V C 1.330 177.344 176.094 -0.133 0.000 1.055 199 V CA 2.257 64.492 62.300 -0.109 0.000 1.038 199 V CB -0.697 31.129 31.823 0.005 0.000 0.651 199 V HN 0.474 nan 8.190 nan 0.000 0.450 200 N N -0.075 118.570 118.700 -0.091 0.000 2.434 200 N HA 0.119 4.861 4.740 0.003 0.000 0.196 200 N C -0.086 175.381 175.510 -0.071 0.000 1.183 200 N CA 0.175 53.185 53.050 -0.066 0.000 0.849 200 N CB 0.137 38.603 38.487 -0.035 0.000 0.992 200 N HN 0.297 nan 8.380 nan 0.000 0.460 201 L N 2.228 123.383 121.223 -0.114 0.000 2.309 201 L HA 0.428 4.770 4.340 0.003 0.000 0.282 201 L C -2.014 174.790 176.870 -0.111 0.000 1.036 201 L CA -2.077 52.712 54.840 -0.084 0.000 0.806 201 L CB 1.426 43.445 42.059 -0.067 0.000 1.220 201 L HN -0.052 nan 8.230 nan 0.000 0.429 202 P HA 0.197 nan 4.420 nan 0.000 0.274 202 P C 0.941 178.209 177.300 -0.053 0.000 1.231 202 P CA -0.222 62.837 63.100 -0.069 0.000 0.790 202 P CB 1.219 32.886 31.700 -0.055 0.000 0.951 203 I N 0.960 121.498 120.570 -0.053 0.000 2.202 203 I HA -0.204 3.968 4.170 0.003 0.000 0.242 203 I C 0.884 177.032 176.117 0.052 0.000 1.091 203 I CA 1.575 62.872 61.300 -0.005 0.000 1.368 203 I CB -0.405 37.600 38.000 0.008 0.000 1.058 203 I HN 0.447 nan 8.210 nan 0.000 0.410 204 N N -0.656 118.044 118.700 -0.000 0.000 2.453 204 N HA 0.354 5.096 4.740 0.003 0.000 0.290 204 N C 0.634 176.141 175.510 -0.006 0.000 1.250 204 N CA -0.155 52.901 53.050 0.010 0.000 0.815 204 N CB 1.275 39.640 38.487 -0.203 0.000 1.381 204 N HN -0.029 nan 8.380 nan 0.000 0.510 205 G N -0.411 108.449 108.800 0.099 0.000 2.712 205 G HA2 -0.156 3.806 3.960 0.003 0.000 0.212 205 G HA3 -0.156 3.806 3.960 0.003 0.000 0.212 205 G C 0.570 175.470 174.900 0.001 0.000 1.142 205 G CA 0.298 45.411 45.100 0.022 0.000 0.789 205 G HN 0.697 nan 8.290 nan 0.000 0.535 206 N N -0.424 118.255 118.700 -0.035 0.000 2.238 206 N HA 0.209 4.951 4.740 0.003 0.000 0.222 206 N C 1.400 176.809 175.510 -0.168 0.000 1.133 206 N CA 0.115 53.112 53.050 -0.089 0.000 0.854 206 N CB -0.009 38.423 38.487 -0.093 0.000 1.041 206 N HN 0.265 nan 8.380 nan 0.000 0.510 207 G N 0.114 108.814 108.800 -0.167 0.000 2.168 207 G HA2 -0.333 3.629 3.960 0.003 0.000 0.263 207 G HA3 -0.333 3.629 3.960 0.003 0.000 0.263 207 G C -0.262 174.487 174.900 -0.251 0.000 0.977 207 G CA 0.536 45.534 45.100 -0.170 0.000 0.659 207 G HN 0.507 nan 8.290 nan 0.000 0.533 208 K N 0.351 120.525 120.400 -0.377 0.000 2.123 208 K HA 0.656 4.978 4.320 0.003 0.000 0.259 208 K C 0.488 176.814 176.600 -0.457 0.000 0.960 208 K CA -0.251 55.690 56.287 -0.577 0.000 0.872 208 K CB 1.214 33.151 32.500 -0.938 0.000 1.079 208 K HN 0.670 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.573 119.800 -0.379 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 209 Q CA 0.000 55.723 55.803 -0.133 0.000 1.022 209 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481