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 3kzq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIKLYYVHD PMCSWCWGYK PTIEKLKQQL PGVIQFEYVV GGLAPDTNLP DATA SEQUENCE MPPEMQQKLE GIWKQIETQL GTKFNYDFWK LCTPVRSTYQ SCRAVIAAGF DATA SEQUENCE QDSYEQMLEA IQHAYYLRAM PPHEEATHLQ LAKEIGLNVQ QFKNDMDGTL DATA SEQUENCE LEGVFQDQLS LAKSLGVNSY PSLVLQINDA YFPIEVDYLS TEPTLKLIRE DATA SEQUENCE RIIENM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 N N 3.948 122.640 118.700 -0.013 0.000 2.462 2 N HA 0.570 5.309 4.740 -0.000 0.000 0.242 2 N C -1.493 173.996 175.510 -0.034 0.000 1.010 2 N CA -0.033 53.005 53.050 -0.020 0.000 0.939 2 N CB 0.947 39.425 38.487 -0.014 0.000 1.127 2 N HN 0.649 nan 8.380 nan 0.000 0.509 3 I N 2.625 123.172 120.570 -0.038 0.000 2.436 3 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 3 I C -0.108 175.964 176.117 -0.075 0.000 1.010 3 I CA -0.611 60.662 61.300 -0.045 0.000 1.098 3 I CB 1.919 39.902 38.000 -0.028 0.000 1.266 3 I HN 0.268 nan 8.210 nan 0.000 0.434 4 K N 6.145 126.480 120.400 -0.109 0.000 2.468 4 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 4 K C -1.899 174.566 176.600 -0.226 0.000 0.932 4 K CA -0.821 55.336 56.287 -0.216 0.000 0.794 4 K CB 2.428 34.723 32.500 -0.342 0.000 1.241 4 K HN 0.438 nan 8.250 nan 0.000 0.428 5 L N 4.982 126.054 121.223 -0.251 0.000 2.265 5 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 5 L C -1.570 175.035 176.870 -0.442 0.000 1.033 5 L CA -0.206 54.504 54.840 -0.216 0.000 0.814 5 L CB 0.307 42.299 42.059 -0.111 0.000 1.203 5 L HN 0.490 nan 8.230 nan 0.000 0.423 6 Y N 4.842 125.050 120.300 -0.154 0.000 2.336 6 Y HA 0.286 4.836 4.550 -0.000 0.000 0.335 6 Y C -0.631 175.204 175.900 -0.108 0.000 1.046 6 Y CA 0.109 58.113 58.100 -0.160 0.000 1.198 6 Y CB 0.853 39.306 38.460 -0.012 0.000 1.182 6 Y HN 0.507 nan 8.280 nan 0.000 0.502 7 Y N 3.914 124.077 120.300 -0.229 0.000 2.402 7 Y HA 0.579 5.129 4.550 -0.000 0.000 0.332 7 Y C -1.253 174.781 175.900 0.224 0.000 0.960 7 Y CA -1.802 56.254 58.100 -0.073 0.000 1.228 7 Y CB 0.410 38.685 38.460 -0.310 0.000 1.120 7 Y HN 0.354 nan 8.280 nan 0.000 0.491 8 V N 8.295 128.230 119.914 0.034 0.000 2.370 8 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 8 V C -0.524 175.596 176.094 0.043 0.000 1.029 8 V CA -0.298 62.048 62.300 0.076 0.000 0.870 8 V CB 0.640 32.581 31.823 0.197 0.000 0.984 8 V HN 0.932 nan 8.190 nan 0.000 0.451 9 H N 1.350 120.320 119.070 -0.166 0.000 2.960 9 H HA 0.778 5.334 4.556 -0.000 0.000 0.323 9 H C -1.614 173.601 175.328 -0.188 0.000 1.326 9 H CA -0.987 54.968 56.048 -0.156 0.000 1.124 9 H CB 2.001 31.569 29.762 -0.323 0.000 1.853 9 H HN 0.492 nan 8.280 nan 0.000 0.536 10 D N 0.192 120.465 120.400 -0.212 0.000 2.879 10 D HA 0.210 4.849 4.640 -0.000 0.000 0.236 10 D C -2.117 174.267 176.300 0.139 0.000 1.171 10 D CA -2.298 51.559 54.000 -0.239 0.000 0.868 10 D CB 2.775 43.441 40.800 -0.223 0.000 1.598 10 D HN 0.349 nan 8.370 nan 0.000 0.497 11 P HA 0.001 nan 4.420 nan 0.000 0.219 11 P C 1.079 178.545 177.300 0.276 0.000 1.146 11 P CA 1.216 64.442 63.100 0.210 0.000 0.808 11 P CB 0.193 31.922 31.700 0.048 0.000 0.779 12 M N -2.148 117.604 119.600 0.253 0.000 2.475 12 M HA 0.110 4.590 4.480 -0.000 0.000 0.261 12 M C 0.024 176.653 176.300 0.547 0.000 1.177 12 M CA -0.315 55.214 55.300 0.382 0.000 0.979 12 M CB 0.016 32.711 32.600 0.157 0.000 1.482 12 M HN -0.102 nan 8.290 nan 0.000 0.484 13 C N 0.287 119.888 119.300 0.502 0.000 2.281 13 C HA 0.287 4.747 4.460 -0.000 0.000 0.336 13 C C 1.872 177.195 174.990 0.554 0.000 1.217 13 C CA -0.134 59.204 59.018 0.534 0.000 1.730 13 C CB 0.034 28.078 27.740 0.508 0.000 2.338 13 C HN 0.543 nan 8.230 nan 0.000 0.521 14 S N 3.501 119.494 115.700 0.489 0.000 2.365 14 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 14 S C 1.322 176.003 174.600 0.136 0.000 1.039 14 S CA 2.128 60.443 58.200 0.192 0.000 1.033 14 S CB -0.211 63.076 63.200 0.145 0.000 0.887 14 S HN 0.970 nan 8.310 nan 0.000 0.447 15 W N 0.615 122.095 121.300 0.300 0.000 2.402 15 W HA -0.081 4.579 4.660 -0.000 0.000 0.286 15 W C 2.623 179.394 176.519 0.421 0.000 1.221 15 W CA 0.126 57.637 57.345 0.276 0.000 1.257 15 W CB -0.716 28.911 29.460 0.279 0.000 1.120 15 W HN 0.301 nan 8.180 nan 0.000 0.551 16 C N -1.236 118.478 119.300 0.691 0.000 2.440 16 C HA -0.206 4.254 4.460 -0.000 0.000 0.278 16 C C 2.543 177.884 174.990 0.585 0.000 1.295 16 C CA 0.662 60.109 59.018 0.714 0.000 1.738 16 C CB -1.609 26.543 27.740 0.687 0.000 1.987 16 C HN 0.644 nan 8.230 nan 0.000 0.492 17 W N 1.842 123.267 121.300 0.209 0.000 2.358 17 W HA -0.068 4.592 4.660 0.000 0.000 0.303 17 W C 2.127 178.607 176.519 -0.066 0.000 1.208 17 W CA 1.384 58.708 57.345 -0.036 0.000 1.274 17 W CB -0.669 28.489 29.460 -0.503 0.000 1.138 17 W HN 0.377 nan 8.180 nan 0.000 0.515 18 G N -0.265 108.423 108.800 -0.187 0.000 2.442 18 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.219 18 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.219 18 G C 1.234 176.185 174.900 0.085 0.000 1.141 18 G CA 1.091 46.047 45.100 -0.240 0.000 0.763 18 G HN 0.400 nan 8.290 nan 0.000 0.554 19 Y N 1.549 121.994 120.300 0.242 0.000 2.457 19 Y HA 0.074 4.624 4.550 -0.000 0.000 0.292 19 Y C 2.549 178.506 175.900 0.095 0.000 1.125 19 Y CA 0.834 59.115 58.100 0.301 0.000 1.254 19 Y CB -0.264 38.440 38.460 0.405 0.000 1.012 19 Y HN 0.177 nan 8.280 nan 0.000 0.555 20 K N 0.539 120.980 120.400 0.069 0.000 2.071 20 K HA -0.230 4.090 4.320 -0.000 0.000 0.217 20 K C -0.810 175.691 176.600 -0.165 0.000 1.054 20 K CA 2.279 58.536 56.287 -0.049 0.000 0.937 20 K CB -1.271 31.245 32.500 0.027 0.000 0.719 20 K HN 0.246 nan 8.250 nan 0.000 0.454 21 P HA -0.061 nan 4.420 nan 0.000 0.219 21 P C 1.052 178.246 177.300 -0.175 0.000 1.150 21 P CA 1.372 64.382 63.100 -0.150 0.000 0.814 21 P CB -0.112 31.509 31.700 -0.132 0.000 0.787 22 T N 0.070 114.501 114.554 -0.204 0.000 2.770 22 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 22 T C 1.793 176.236 174.700 -0.428 0.000 1.039 22 T CA 0.701 62.670 62.100 -0.219 0.000 1.142 22 T CB -0.765 68.073 68.868 -0.050 0.000 0.868 22 T HN -0.019 nan 8.240 nan 0.000 0.435 23 I N 1.636 121.714 120.570 -0.820 0.000 2.286 23 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 23 I C 2.204 178.034 176.117 -0.478 0.000 1.115 23 I CA 1.469 62.269 61.300 -0.834 0.000 1.392 23 I CB -0.333 36.944 38.000 -1.206 0.000 1.065 23 I HN 0.260 nan 8.210 nan 0.000 0.418 24 E N 0.005 119.995 120.200 -0.351 0.000 2.077 24 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 24 E C 2.168 178.627 176.600 -0.234 0.000 0.989 24 E CA 1.365 57.610 56.400 -0.258 0.000 0.800 24 E CB -0.200 29.406 29.700 -0.156 0.000 0.746 24 E HN 0.437 nan 8.360 nan 0.000 0.452 25 K N 0.769 121.048 120.400 -0.201 0.000 2.057 25 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 25 K C 2.190 178.696 176.600 -0.156 0.000 1.049 25 K CA 0.714 56.910 56.287 -0.151 0.000 0.931 25 K CB -0.064 32.367 32.500 -0.116 0.000 0.714 25 K HN 0.014 nan 8.250 nan 0.000 0.440 26 L N 1.778 122.892 121.223 -0.182 0.000 2.046 26 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 26 L C 2.253 179.027 176.870 -0.160 0.000 1.077 26 L CA 1.830 56.589 54.840 -0.135 0.000 0.747 26 L CB -0.449 41.542 42.059 -0.113 0.000 0.896 26 L HN 0.116 nan 8.230 nan 0.000 0.432 27 K N -1.254 118.962 120.400 -0.307 0.000 2.032 27 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 27 K C 2.118 178.548 176.600 -0.284 0.000 1.048 27 K CA 1.571 57.569 56.287 -0.482 0.000 0.927 27 K CB -0.090 31.869 32.500 -0.902 0.000 0.712 27 K HN 0.329 nan 8.250 nan 0.000 0.441 28 Q N 0.697 120.364 119.800 -0.222 0.000 2.135 28 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 28 Q C 1.853 177.794 176.000 -0.099 0.000 0.981 28 Q CA 1.669 57.389 55.803 -0.140 0.000 0.856 28 Q CB -0.153 28.516 28.738 -0.115 0.000 0.902 28 Q HN 0.514 nan 8.270 nan 0.000 0.425 29 Q N -0.550 119.195 119.800 -0.091 0.000 2.424 29 Q HA 0.152 4.492 4.340 -0.000 0.000 0.204 29 Q C 0.049 176.023 176.000 -0.044 0.000 0.933 29 Q CA -0.270 55.497 55.803 -0.060 0.000 0.929 29 Q CB 0.340 29.047 28.738 -0.052 0.000 1.037 29 Q HN 0.265 nan 8.270 nan 0.000 0.511 30 L N 3.538 124.735 121.223 -0.044 0.000 2.540 30 L HA 0.058 4.398 4.340 -0.000 0.000 0.276 30 L C -1.825 175.034 176.870 -0.018 0.000 1.212 30 L CA -1.462 53.368 54.840 -0.016 0.000 0.893 30 L CB -0.090 41.978 42.059 0.014 0.000 1.138 30 L HN 0.012 nan 8.230 nan 0.000 0.491 31 P HA -0.046 nan 4.420 nan 0.000 0.265 31 P C 0.813 178.106 177.300 -0.012 0.000 1.187 31 P CA 0.022 63.113 63.100 -0.015 0.000 0.766 31 P CB 0.627 32.318 31.700 -0.014 0.000 0.820 32 G N 1.742 110.534 108.800 -0.013 0.000 2.485 32 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.221 32 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.221 32 G C 1.415 176.310 174.900 -0.008 0.000 1.115 32 G CA 0.553 45.646 45.100 -0.011 0.000 0.751 32 G HN 0.482 nan 8.290 nan 0.000 0.567 33 V N 0.461 120.369 119.914 -0.010 0.000 2.759 33 V HA 0.170 4.290 4.120 -0.000 0.000 0.256 33 V C 1.157 177.244 176.094 -0.012 0.000 1.080 33 V CA 0.507 62.800 62.300 -0.011 0.000 1.101 33 V CB -0.172 31.643 31.823 -0.013 0.000 0.698 33 V HN 0.288 nan 8.190 nan 0.000 0.477 34 I N 1.062 121.627 120.570 -0.008 0.000 2.325 34 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 34 I C 0.182 176.297 176.117 -0.002 0.000 1.019 34 I CA -0.024 61.270 61.300 -0.010 0.000 1.302 34 I CB 1.259 39.260 38.000 0.001 0.000 1.401 34 I HN 0.261 nan 8.210 nan 0.000 0.485 35 Q N 5.286 125.067 119.800 -0.030 0.000 2.293 35 Q HA 0.343 4.683 4.340 -0.000 0.000 0.251 35 Q C -0.925 175.057 176.000 -0.031 0.000 0.930 35 Q CA -0.244 55.545 55.803 -0.024 0.000 0.893 35 Q CB 1.491 30.191 28.738 -0.062 0.000 1.215 35 Q HN 0.478 nan 8.270 nan 0.000 0.425 36 F N 1.569 121.437 119.950 -0.136 0.000 2.420 36 F HA 0.326 4.853 4.527 -0.000 0.000 0.342 36 F C -0.407 175.283 175.800 -0.182 0.000 1.113 36 F CA -0.444 57.454 58.000 -0.170 0.000 1.059 36 F CB 1.132 40.033 39.000 -0.165 0.000 1.128 36 F HN 0.487 nan 8.300 nan 0.000 0.475 37 E N 5.264 125.127 120.200 -0.561 0.000 2.260 37 E HA 0.233 4.583 4.350 -0.000 0.000 0.266 37 E C -1.724 174.713 176.600 -0.272 0.000 0.887 37 E CA -0.714 55.518 56.400 -0.281 0.000 0.777 37 E CB 1.023 30.541 29.700 -0.303 0.000 1.205 37 E HN 0.619 nan 8.360 nan 0.000 0.414 38 Y N 1.921 122.217 120.300 -0.006 0.000 2.425 38 Y HA 0.299 4.849 4.550 -0.000 0.000 0.331 38 Y C 0.061 176.054 175.900 0.153 0.000 1.157 38 Y CA -0.104 58.068 58.100 0.120 0.000 1.372 38 Y CB 1.132 39.640 38.460 0.080 0.000 1.253 38 Y HN 0.208 nan 8.280 nan 0.000 0.536 39 V N 4.202 124.345 119.914 0.381 0.000 2.577 39 V HA 0.299 4.419 4.120 -0.000 0.000 0.303 39 V C -0.682 175.491 176.094 0.132 0.000 1.042 39 V CA -1.239 61.210 62.300 0.247 0.000 0.872 39 V CB 1.701 33.626 31.823 0.169 0.000 0.998 39 V HN 0.605 nan 8.190 nan 0.000 0.423 40 V N 2.181 122.126 119.914 0.052 0.000 2.555 40 V HA 0.667 4.787 4.120 -0.000 0.000 0.286 40 V C 1.061 177.051 176.094 -0.174 0.000 1.044 40 V CA 0.905 63.093 62.300 -0.186 0.000 1.026 40 V CB 0.869 32.638 31.823 -0.090 0.000 0.981 40 V HN 0.916 nan 8.190 nan 0.000 0.480 41 G N 2.558 111.143 108.800 -0.358 0.000 2.833 41 G HA2 0.476 4.436 3.960 -0.000 0.000 0.210 41 G HA3 0.476 4.436 3.960 -0.000 0.000 0.210 41 G C 1.009 175.775 174.900 -0.223 0.000 1.139 41 G CA 0.159 45.083 45.100 -0.293 0.000 0.771 41 G HN 2.159 nan 8.290 nan 0.000 0.535 42 G N 0.203 108.863 108.800 -0.234 0.000 2.623 42 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.281 42 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.281 42 G C 0.633 175.697 174.900 0.273 0.000 1.087 42 G CA 0.169 45.315 45.100 0.075 0.000 1.244 42 G HN 0.680 nan 8.290 nan 0.000 0.544 43 L N 0.497 121.812 121.223 0.154 0.000 2.083 43 L HA 0.557 4.897 4.340 -0.000 0.000 0.209 43 L C 1.563 178.594 176.870 0.267 0.000 1.083 43 L CA 3.083 58.082 54.840 0.265 0.000 0.752 43 L CB -0.161 42.040 42.059 0.238 0.000 0.899 43 L HN 1.697 nan 8.230 nan 0.000 0.433 44 A N -0.873 122.074 122.820 0.212 0.000 2.517 44 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 44 A C -2.775 174.607 177.584 -0.336 0.000 1.050 44 A CA -1.074 50.974 52.037 0.018 0.000 0.694 44 A CB 0.861 19.882 19.000 0.036 0.000 1.277 44 A HN 0.023 nan 8.150 nan 0.000 0.400 45 P HA 0.154 nan 4.420 nan 0.000 0.274 45 P C -0.891 176.035 177.300 -0.624 0.000 1.260 45 P CA -0.108 62.235 63.100 -1.262 0.000 0.793 45 P CB 0.481 31.805 31.700 -0.627 0.000 1.048 46 D N -0.104 120.035 120.400 -0.435 0.000 2.417 46 D HA 0.206 4.846 4.640 -0.000 0.000 0.250 46 D C 0.449 176.692 176.300 -0.095 0.000 1.166 46 D CA 1.151 55.072 54.000 -0.132 0.000 0.881 46 D CB 0.265 41.066 40.800 0.000 0.000 1.164 46 D HN 0.284 nan 8.370 nan 0.000 0.467 47 T N 1.023 115.539 114.554 -0.064 0.000 2.840 47 T HA 0.196 4.546 4.350 -0.000 0.000 0.317 47 T C -0.310 174.373 174.700 -0.029 0.000 1.401 47 T CA -0.797 61.277 62.100 -0.044 0.000 1.028 47 T CB 0.995 69.831 68.868 -0.054 0.000 1.317 47 T HN 0.254 nan 8.240 nan 0.000 0.495 48 N N 2.033 120.723 118.700 -0.015 0.000 2.184 48 N HA 0.199 4.939 4.740 -0.000 0.000 0.206 48 N C 0.141 175.640 175.510 -0.018 0.000 1.151 48 N CA -0.160 52.888 53.050 -0.004 0.000 0.878 48 N CB 0.531 39.028 38.487 0.016 0.000 1.014 48 N HN 0.516 nan 8.380 nan 0.000 0.512 49 L N 3.393 124.600 121.223 -0.026 0.000 2.499 49 L HA 0.140 4.480 4.340 -0.000 0.000 0.273 49 L C -1.754 175.097 176.870 -0.031 0.000 1.195 49 L CA -1.158 53.668 54.840 -0.022 0.000 0.882 49 L CB -0.103 41.945 42.059 -0.018 0.000 1.133 49 L HN -0.187 nan 8.230 nan 0.000 0.483 50 P HA -0.070 nan 4.420 nan 0.000 0.265 50 P C -0.220 177.078 177.300 -0.002 0.000 1.193 50 P CA -0.166 62.925 63.100 -0.016 0.000 0.765 50 P CB 0.603 32.301 31.700 -0.004 0.000 0.823 51 M N 5.231 124.839 119.600 0.013 0.000 2.290 51 M HA 0.053 4.533 4.480 -0.000 0.000 0.356 51 M C -2.037 174.292 176.300 0.049 0.000 1.448 51 M CA -1.064 54.267 55.300 0.052 0.000 0.993 51 M CB -0.168 32.508 32.600 0.128 0.000 1.934 51 M HN 0.191 nan 8.290 nan 0.000 0.461 52 P HA 0.061 nan 4.420 nan 0.000 0.267 52 P C -2.257 175.053 177.300 0.018 0.000 1.200 52 P CA -0.883 62.228 63.100 0.020 0.000 0.772 52 P CB -0.037 31.670 31.700 0.012 0.000 0.855 53 P HA -0.181 nan 4.420 nan 0.000 0.217 53 P C 1.245 178.520 177.300 -0.041 0.000 1.150 53 P CA 1.445 64.539 63.100 -0.010 0.000 0.832 53 P CB -0.196 31.496 31.700 -0.013 0.000 0.787 54 E N -0.168 120.011 120.200 -0.035 0.000 2.150 54 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 54 E C 2.019 178.584 176.600 -0.059 0.000 0.985 54 E CA 0.908 57.278 56.400 -0.050 0.000 0.814 54 E CB -1.106 28.573 29.700 -0.034 0.000 0.752 54 E HN 0.253 nan 8.360 nan 0.000 0.466 55 M N 0.565 120.147 119.600 -0.030 0.000 2.175 55 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 55 M C 2.318 178.572 176.300 -0.077 0.000 1.063 55 M CA 1.528 56.816 55.300 -0.019 0.000 1.119 55 M CB 0.032 32.652 32.600 0.033 0.000 1.377 55 M HN 0.073 nan 8.290 nan 0.000 0.415 56 Q N -0.159 119.592 119.800 -0.081 0.000 2.050 56 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 56 Q C 1.945 177.587 176.000 -0.597 0.000 0.980 56 Q CA 1.923 57.574 55.803 -0.254 0.000 0.840 56 Q CB -0.293 28.431 28.738 -0.024 0.000 0.898 56 Q HN 0.644 nan 8.270 nan 0.000 0.424 57 Q N 0.779 120.364 119.800 -0.358 0.000 2.096 57 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 57 Q C 2.015 177.805 176.000 -0.351 0.000 0.982 57 Q CA 1.624 57.215 55.803 -0.353 0.000 0.850 57 Q CB -0.145 28.473 28.738 -0.201 0.000 0.901 57 Q HN 0.189 nan 8.270 nan 0.000 0.422 58 K N 0.790 121.041 120.400 -0.249 0.000 2.025 58 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 58 K C 1.940 178.416 176.600 -0.207 0.000 1.049 58 K CA 0.982 57.170 56.287 -0.165 0.000 0.933 58 K CB -0.065 32.390 32.500 -0.074 0.000 0.714 58 K HN 0.119 nan 8.250 nan 0.000 0.438 59 L N 0.794 121.851 121.223 -0.278 0.000 2.083 59 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 59 L C 2.610 179.174 176.870 -0.509 0.000 1.083 59 L CA 1.675 56.378 54.840 -0.227 0.000 0.752 59 L CB -0.598 41.432 42.059 -0.048 0.000 0.899 59 L HN 0.480 nan 8.230 nan 0.000 0.433 60 E N 0.381 120.002 120.200 -0.965 0.000 2.077 60 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 60 E C 2.157 178.525 176.600 -0.388 0.000 0.989 60 E CA 1.116 56.930 56.400 -0.978 0.000 0.800 60 E CB -0.103 28.833 29.700 -1.274 0.000 0.746 60 E HN 0.440 nan 8.360 nan 0.000 0.452 61 G N 1.230 109.843 108.800 -0.312 0.000 2.432 61 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 61 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 61 G C 1.565 176.422 174.900 -0.072 0.000 1.135 61 G CA 0.755 45.761 45.100 -0.158 0.000 0.767 61 G HN 0.245 nan 8.290 nan 0.000 0.550 62 I N -0.840 119.698 120.570 -0.054 0.000 2.286 62 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 62 I C 2.564 178.666 176.117 -0.024 0.000 1.104 62 I CA 0.644 61.957 61.300 0.022 0.000 1.397 62 I CB -0.349 37.717 38.000 0.110 0.000 1.072 62 I HN 0.171 nan 8.210 nan 0.000 0.417 63 W N 2.165 123.244 121.300 -0.368 0.000 2.304 63 W HA -0.217 4.443 4.660 -0.000 0.000 0.315 63 W C 2.599 178.804 176.519 -0.524 0.000 1.233 63 W CA 1.062 57.900 57.345 -0.845 0.000 1.261 63 W CB -1.022 27.860 29.460 -0.963 0.000 1.150 63 W HN 0.104 nan 8.180 nan 0.000 0.494 64 K N -0.283 120.154 120.400 0.061 0.000 2.057 64 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 64 K C 2.016 178.634 176.600 0.031 0.000 1.049 64 K CA 1.462 57.795 56.287 0.077 0.000 0.931 64 K CB -0.661 31.822 32.500 -0.029 0.000 0.714 64 K HN 0.240 nan 8.250 nan 0.000 0.440 65 Q N 0.988 120.784 119.800 -0.007 0.000 2.084 65 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 65 Q C 2.149 178.121 176.000 -0.048 0.000 0.978 65 Q CA 1.367 57.175 55.803 0.008 0.000 0.844 65 Q CB -0.054 28.715 28.738 0.052 0.000 0.898 65 Q HN 0.348 nan 8.270 nan 0.000 0.426 66 I N 0.397 120.834 120.570 -0.222 0.000 2.226 66 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 66 I C 2.457 178.545 176.117 -0.048 0.000 1.100 66 I CA 1.280 62.359 61.300 -0.368 0.000 1.374 66 I CB -0.394 37.259 38.000 -0.579 0.000 1.057 66 I HN 0.326 nan 8.210 nan 0.000 0.413 67 E N 0.802 121.086 120.200 0.140 0.000 2.070 67 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 67 E C 2.062 178.714 176.600 0.086 0.000 1.004 67 E CA 2.200 58.716 56.400 0.193 0.000 0.805 67 E CB 0.018 29.913 29.700 0.326 0.000 0.744 67 E HN 0.395 nan 8.360 nan 0.000 0.451 68 T N 0.352 114.947 114.554 0.069 0.000 2.737 68 T HA -0.202 4.148 4.350 -0.000 0.000 0.265 68 T C 1.848 176.575 174.700 0.047 0.000 1.038 68 T CA 1.551 63.683 62.100 0.054 0.000 1.144 68 T CB -0.204 68.693 68.868 0.048 0.000 0.866 68 T HN 0.292 nan 8.240 nan 0.000 0.434 69 Q N -0.022 119.807 119.800 0.048 0.000 2.137 69 Q HA 0.102 4.442 4.340 -0.000 0.000 0.198 69 Q C 1.746 177.777 176.000 0.050 0.000 0.960 69 Q CA 0.914 56.758 55.803 0.067 0.000 0.847 69 Q CB 0.068 28.882 28.738 0.127 0.000 0.915 69 Q HN 0.465 nan 8.270 nan 0.000 0.448 70 L N -2.076 119.155 121.223 0.014 0.000 2.781 70 L HA 0.400 4.740 4.340 -0.000 0.000 0.245 70 L C 1.122 177.970 176.870 -0.036 0.000 1.118 70 L CA 0.374 55.212 54.840 -0.003 0.000 0.918 70 L CB 0.893 42.936 42.059 -0.027 0.000 1.246 70 L HN 0.412 nan 8.230 nan 0.000 0.526 71 G N 0.675 109.458 108.800 -0.028 0.000 2.179 71 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 71 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 71 G C 0.394 175.232 174.900 -0.104 0.000 0.977 71 G CA 0.392 45.468 45.100 -0.039 0.000 0.641 71 G HN 0.265 nan 8.290 nan 0.000 0.533 72 T N 1.472 115.920 114.554 -0.175 0.000 2.946 72 T HA 0.342 4.692 4.350 -0.000 0.000 0.311 72 T C 0.695 175.184 174.700 -0.352 0.000 1.063 72 T CA 0.507 62.359 62.100 -0.412 0.000 1.139 72 T CB 0.834 69.353 68.868 -0.581 0.000 0.994 72 T HN 0.405 nan 8.240 nan 0.000 0.547 73 K N 2.034 122.164 120.400 -0.451 0.000 2.234 73 K HA 0.481 4.801 4.320 -0.000 0.000 0.282 73 K C -0.937 175.394 176.600 -0.449 0.000 1.039 73 K CA -0.153 55.985 56.287 -0.247 0.000 0.928 73 K CB 0.627 33.058 32.500 -0.115 0.000 1.039 73 K HN 0.420 nan 8.250 nan 0.000 0.470 74 F N 1.078 120.969 119.950 -0.099 0.000 2.569 74 F HA 0.193 4.720 4.527 -0.000 0.000 0.312 74 F C 0.147 175.782 175.800 -0.275 0.000 1.109 74 F CA -1.167 56.642 58.000 -0.318 0.000 0.919 74 F CB 1.529 40.142 39.000 -0.644 0.000 1.211 74 F HN 0.391 nan 8.300 nan 0.000 0.446 75 N N 2.151 120.871 118.700 0.033 0.000 2.500 75 N HA 0.119 4.859 4.740 -0.000 0.000 0.236 75 N C 0.122 175.793 175.510 0.268 0.000 1.022 75 N CA -0.153 52.975 53.050 0.130 0.000 0.935 75 N CB 0.206 38.766 38.487 0.121 0.000 1.147 75 N HN 0.500 nan 8.380 nan 0.000 0.512 76 Y N 0.953 121.550 120.300 0.495 0.000 2.639 76 Y HA -0.054 4.496 4.550 -0.000 0.000 0.297 76 Y C 1.332 177.486 175.900 0.424 0.000 1.151 76 Y CA 0.366 58.799 58.100 0.555 0.000 1.335 76 Y CB 0.160 38.857 38.460 0.396 0.000 0.994 76 Y HN 0.484 nan 8.280 nan 0.000 0.548 77 D N -0.455 120.183 120.400 0.397 0.000 2.264 77 D HA -0.193 4.447 4.640 -0.000 0.000 0.208 77 D C 1.889 178.295 176.300 0.176 0.000 0.966 77 D CA 0.645 54.798 54.000 0.254 0.000 0.864 77 D CB -0.586 40.319 40.800 0.175 0.000 0.933 77 D HN 0.335 nan 8.370 nan 0.000 0.499 78 F N 0.052 120.036 119.950 0.056 0.000 2.111 78 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 78 F C 1.525 177.164 175.800 -0.269 0.000 1.088 78 F CA 1.665 59.579 58.000 -0.144 0.000 1.243 78 F CB -0.481 38.383 39.000 -0.226 0.000 0.996 78 F HN 0.020 nan 8.300 nan 0.000 0.483 79 W N 0.416 121.733 121.300 0.029 0.000 2.800 79 W HA 0.057 4.717 4.660 -0.000 0.000 0.249 79 W C 2.195 178.639 176.519 -0.125 0.000 1.294 79 W CA 0.483 57.770 57.345 -0.097 0.000 1.402 79 W CB -0.134 29.319 29.460 -0.012 0.000 1.126 79 W HN -0.072 nan 8.180 nan 0.000 0.652 80 K N -0.401 120.032 120.400 0.055 0.000 2.262 80 K HA 0.139 4.459 4.320 -0.000 0.000 0.200 80 K C 1.709 178.275 176.600 -0.057 0.000 1.058 80 K CA 0.573 56.876 56.287 0.028 0.000 0.974 80 K CB -0.216 32.324 32.500 0.065 0.000 0.910 80 K HN 0.125 nan 8.250 nan 0.000 0.484 81 L N 0.639 121.797 121.223 -0.109 0.000 2.307 81 L HA 0.076 4.416 4.340 -0.000 0.000 0.211 81 L C 0.782 177.539 176.870 -0.189 0.000 1.099 81 L CA 0.015 54.787 54.840 -0.113 0.000 0.816 81 L CB 0.175 42.193 42.059 -0.068 0.000 0.952 81 L HN 0.141 nan 8.230 nan 0.000 0.455 82 C N -0.867 118.210 119.300 -0.372 0.000 2.401 82 C HA 0.438 4.898 4.460 -0.000 0.000 0.356 82 C C 0.769 175.557 174.990 -0.337 0.000 1.192 82 C CA -0.608 58.164 59.018 -0.409 0.000 2.028 82 C CB 1.583 28.914 27.740 -0.682 0.000 2.344 82 C HN 0.127 nan 8.230 nan 0.000 0.525 83 T N 3.284 117.724 114.554 -0.189 0.000 2.910 83 T HA 0.315 4.665 4.350 -0.000 0.000 0.323 83 T C -2.445 172.219 174.700 -0.060 0.000 1.091 83 T CA -0.306 61.738 62.100 -0.094 0.000 0.960 83 T CB 0.033 68.883 68.868 -0.030 0.000 1.024 83 T HN 0.509 nan 8.240 nan 0.000 0.509 84 P HA 0.356 nan 4.420 nan 0.000 0.271 84 P C -0.947 176.317 177.300 -0.060 0.000 1.218 84 P CA -0.426 62.682 63.100 0.015 0.000 0.780 84 P CB 0.709 32.510 31.700 0.168 0.000 0.901 85 V N 3.278 123.042 119.914 -0.250 0.000 2.686 85 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 85 V C 0.182 176.158 176.094 -0.196 0.000 1.065 85 V CA -0.761 61.342 62.300 -0.328 0.000 0.894 85 V CB 2.049 33.461 31.823 -0.686 0.000 1.004 85 V HN 0.336 nan 8.190 nan 0.000 0.424 86 R N 3.016 123.475 120.500 -0.069 0.000 3.268 86 R HA 0.492 4.832 4.340 -0.000 0.000 0.217 86 R C -0.336 175.941 176.300 -0.039 0.000 1.568 86 R CA 0.360 56.462 56.100 0.002 0.000 1.322 86 R CB -0.177 30.148 30.300 0.041 0.000 1.280 86 R HN 0.720 nan 8.270 nan 0.000 0.667 87 S N 0.710 116.375 115.700 -0.058 0.000 2.689 87 S HA 0.221 4.691 4.470 -0.000 0.000 0.274 87 S C 0.270 174.877 174.600 0.012 0.000 1.176 87 S CA -0.241 57.925 58.200 -0.057 0.000 1.014 87 S CB 0.975 64.130 63.200 -0.076 0.000 1.071 87 S HN 0.600 nan 8.310 nan 0.000 0.478 88 T N 2.044 116.637 114.554 0.066 0.000 2.985 88 T HA 0.186 4.536 4.350 -0.000 0.000 0.254 88 T C 1.121 175.947 174.700 0.210 0.000 1.021 88 T CA 0.106 62.283 62.100 0.129 0.000 0.957 88 T CB -0.331 68.626 68.868 0.149 0.000 1.047 88 T HN 0.530 nan 8.240 nan 0.000 0.511 89 Y N 2.112 122.422 120.300 0.016 0.000 2.165 89 Y HA -0.025 4.525 4.550 -0.000 0.000 0.286 89 Y C 2.736 178.458 175.900 -0.296 0.000 1.155 89 Y CA 0.998 59.082 58.100 -0.028 0.000 1.164 89 Y CB -0.982 37.563 38.460 0.141 0.000 0.978 89 Y HN 0.307 nan 8.280 nan 0.000 0.513 90 Q N 0.367 120.174 119.800 0.012 0.000 2.124 90 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 90 Q C 2.406 178.244 176.000 -0.270 0.000 0.977 90 Q CA 1.994 57.733 55.803 -0.106 0.000 0.850 90 Q CB -0.369 28.404 28.738 0.059 0.000 0.901 90 Q HN 0.461 nan 8.270 nan 0.000 0.429 91 S N -1.766 113.835 115.700 -0.166 0.000 2.428 91 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 91 S C 2.118 176.535 174.600 -0.306 0.000 1.014 91 S CA 0.909 58.963 58.200 -0.244 0.000 0.957 91 S CB -0.796 62.366 63.200 -0.063 0.000 0.784 91 S HN 0.510 nan 8.310 nan 0.000 0.499 92 C N 1.983 121.095 119.300 -0.313 0.000 2.440 92 C HA 0.118 4.578 4.460 -0.000 0.000 0.278 92 C C 2.987 177.654 174.990 -0.538 0.000 1.295 92 C CA 0.654 59.442 59.018 -0.384 0.000 1.738 92 C CB -1.255 26.284 27.740 -0.335 0.000 1.987 92 C HN 0.631 nan 8.230 nan 0.000 0.492 93 R N 1.377 121.451 120.500 -0.709 0.000 2.092 93 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 93 R C 2.438 178.441 176.300 -0.494 0.000 1.119 93 R CA 1.466 57.185 56.100 -0.635 0.000 0.970 93 R CB -0.517 29.424 30.300 -0.597 0.000 0.864 93 R HN 0.528 nan 8.270 nan 0.000 0.440 94 A N 1.338 123.864 122.820 -0.491 0.000 1.883 94 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 94 A C 2.429 179.891 177.584 -0.204 0.000 1.186 94 A CA 1.973 53.823 52.037 -0.312 0.000 0.624 94 A CB -0.844 17.877 19.000 -0.464 0.000 0.822 94 A HN 0.268 nan 8.150 nan 0.000 0.444 95 V N -1.544 118.168 119.914 -0.335 0.000 2.358 95 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 95 V C 2.230 178.068 176.094 -0.426 0.000 1.047 95 V CA 1.912 63.930 62.300 -0.471 0.000 1.035 95 V CB -0.971 30.397 31.823 -0.758 0.000 0.658 95 V HN 0.477 nan 8.190 nan 0.000 0.452 96 I N 1.565 121.954 120.570 -0.301 0.000 2.118 96 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 96 I C 3.043 178.841 176.117 -0.532 0.000 1.070 96 I CA 2.101 63.265 61.300 -0.226 0.000 1.327 96 I CB -0.833 37.035 38.000 -0.220 0.000 1.034 96 I HN 0.407 nan 8.210 nan 0.000 0.405 97 A N 0.633 123.111 122.820 -0.571 0.000 1.908 97 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 97 A C 2.523 180.038 177.584 -0.115 0.000 1.181 97 A CA 2.021 53.716 52.037 -0.571 0.000 0.627 97 A CB -0.901 17.783 19.000 -0.526 0.000 0.818 97 A HN 0.468 nan 8.150 nan 0.000 0.445 98 A N -0.576 122.273 122.820 0.049 0.000 1.930 98 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 98 A C 2.384 180.016 177.584 0.080 0.000 1.175 98 A CA 1.776 53.861 52.037 0.080 0.000 0.627 98 A CB -1.313 17.659 19.000 -0.046 0.000 0.815 98 A HN 0.750 nan 8.150 nan 0.000 0.443 99 G N -0.923 107.930 108.800 0.089 0.000 2.442 99 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 99 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 99 G C 1.204 176.289 174.900 0.309 0.000 1.141 99 G CA 1.034 46.288 45.100 0.255 0.000 0.763 99 G HN 0.402 nan 8.290 nan 0.000 0.554 100 F N 0.900 120.924 119.950 0.125 0.000 2.333 100 F HA 0.028 4.555 4.527 -0.000 0.000 0.300 100 F C 2.467 178.315 175.800 0.080 0.000 1.083 100 F CA 0.470 58.523 58.000 0.089 0.000 1.395 100 F CB -0.379 38.662 39.000 0.069 0.000 1.056 100 F HN 0.283 nan 8.300 nan 0.000 0.529 101 Q N -0.199 119.759 119.800 0.263 0.000 2.186 101 Q HA 0.091 4.431 4.340 -0.000 0.000 0.241 101 Q C -0.536 175.537 176.000 0.122 0.000 0.849 101 Q CA -0.104 55.799 55.803 0.166 0.000 1.053 101 Q CB 0.302 29.122 28.738 0.137 0.000 1.146 101 Q HN 0.200 nan 8.270 nan 0.000 0.475 102 D N -0.090 120.396 120.400 0.143 0.000 2.981 102 D HA -0.120 4.520 4.640 -0.000 0.000 0.223 102 D C -0.410 175.946 176.300 0.093 0.000 1.151 102 D CA 1.070 55.138 54.000 0.113 0.000 0.827 102 D CB -1.375 39.475 40.800 0.083 0.000 1.101 102 D HN 0.174 nan 8.370 nan 0.000 0.426 103 S N -0.990 114.766 115.700 0.094 0.000 2.902 103 S HA 0.123 4.593 4.470 -0.000 0.000 0.250 103 S C 0.817 175.440 174.600 0.038 0.000 1.046 103 S CA -0.594 57.633 58.200 0.045 0.000 1.069 103 S CB 0.359 63.556 63.200 -0.004 0.000 0.967 103 S HN 0.370 nan 8.310 nan 0.000 0.530 104 Y N 2.974 123.249 120.300 -0.042 0.000 2.053 104 Y HA -0.237 4.313 4.550 -0.000 0.000 0.277 104 Y C 2.082 177.890 175.900 -0.152 0.000 1.159 104 Y CA 2.101 60.146 58.100 -0.092 0.000 1.125 104 Y CB 0.000 38.408 38.460 -0.086 0.000 0.969 104 Y HN 0.336 nan 8.280 nan 0.000 0.492 105 E N -0.600 119.663 120.200 0.106 0.000 2.150 105 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 105 E C 2.038 178.598 176.600 -0.066 0.000 0.985 105 E CA 1.314 57.712 56.400 -0.004 0.000 0.814 105 E CB -0.103 29.623 29.700 0.044 0.000 0.752 105 E HN 0.583 nan 8.360 nan 0.000 0.466 106 Q N 0.029 119.794 119.800 -0.058 0.000 2.079 106 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 106 Q C 1.944 177.863 176.000 -0.134 0.000 0.974 106 Q CA 1.238 56.989 55.803 -0.086 0.000 0.840 106 Q CB -0.131 28.567 28.738 -0.067 0.000 0.898 106 Q HN 0.183 nan 8.270 nan 0.000 0.430 107 M N -0.178 119.325 119.600 -0.162 0.000 2.254 107 M HA -0.023 4.457 4.480 -0.000 0.000 0.265 107 M C 1.582 177.760 176.300 -0.204 0.000 1.066 107 M CA 1.044 56.226 55.300 -0.197 0.000 1.123 107 M CB -0.238 32.230 32.600 -0.220 0.000 1.388 107 M HN 0.294 nan 8.290 nan 0.000 0.425 108 L N 0.410 121.491 121.223 -0.236 0.000 2.017 108 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 108 L C 2.194 179.004 176.870 -0.101 0.000 1.073 108 L CA 2.346 57.083 54.840 -0.172 0.000 0.745 108 L CB -1.137 40.820 42.059 -0.170 0.000 0.894 108 L HN 0.598 nan 8.230 nan 0.000 0.432 109 E N -0.841 119.281 120.200 -0.131 0.000 2.106 109 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 109 E C 2.034 178.422 176.600 -0.352 0.000 0.984 109 E CA 0.999 57.270 56.400 -0.214 0.000 0.806 109 E CB -0.136 29.419 29.700 -0.240 0.000 0.750 109 E HN 0.613 nan 8.360 nan 0.000 0.458 110 A N 0.829 123.504 122.820 -0.243 0.000 1.968 110 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 110 A C 2.100 179.600 177.584 -0.139 0.000 1.169 110 A CA 0.818 52.739 52.037 -0.193 0.000 0.638 110 A CB -0.405 18.506 19.000 -0.148 0.000 0.812 110 A HN 0.309 nan 8.150 nan 0.000 0.446 111 I N -0.638 119.856 120.570 -0.126 0.000 2.202 111 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 111 I C 2.772 178.813 176.117 -0.126 0.000 1.091 111 I CA 1.436 62.679 61.300 -0.096 0.000 1.368 111 I CB -0.481 37.477 38.000 -0.070 0.000 1.058 111 I HN 0.437 nan 8.210 nan 0.000 0.410 112 Q N -0.086 119.644 119.800 -0.116 0.000 2.096 112 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 112 Q C 2.129 177.917 176.000 -0.354 0.000 0.982 112 Q CA 1.684 57.374 55.803 -0.188 0.000 0.850 112 Q CB -0.280 28.435 28.738 -0.038 0.000 0.901 112 Q HN 0.656 nan 8.270 nan 0.000 0.422 113 H N -0.385 118.474 119.070 -0.353 0.000 2.387 113 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 113 H C 2.159 177.337 175.328 -0.250 0.000 1.090 113 H CA 0.391 56.252 56.048 -0.312 0.000 1.332 113 H CB 0.083 29.760 29.762 -0.142 0.000 1.386 113 H HN 0.324 nan 8.280 nan 0.000 0.516 114 A N 1.153 123.933 122.820 -0.066 0.000 1.883 114 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 114 A C 2.161 179.693 177.584 -0.086 0.000 1.186 114 A CA 1.659 53.654 52.037 -0.071 0.000 0.624 114 A CB -0.796 18.160 19.000 -0.074 0.000 0.822 114 A HN 0.479 nan 8.150 nan 0.000 0.444 115 Y N -1.056 118.983 120.300 -0.435 0.000 2.176 115 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 115 Y C 1.839 177.307 175.900 -0.721 0.000 1.122 115 Y CA 1.116 58.813 58.100 -0.673 0.000 1.128 115 Y CB -0.651 37.182 38.460 -1.045 0.000 1.005 115 Y HN 0.382 nan 8.280 nan 0.000 0.509 116 Y N -0.842 119.102 120.300 -0.595 0.000 2.500 116 Y HA 0.164 4.714 4.550 0.000 0.000 0.270 116 Y C 1.863 177.464 175.900 -0.499 0.000 1.134 116 Y CA 0.496 58.065 58.100 -0.885 0.000 1.293 116 Y CB 0.132 37.683 38.460 -1.515 0.000 1.063 116 Y HN 0.056 nan 8.280 nan 0.000 0.534 117 L N -1.580 119.511 121.223 -0.221 0.000 2.694 117 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 117 L C 1.619 178.467 176.870 -0.037 0.000 1.048 117 L CA 0.248 55.016 54.840 -0.119 0.000 0.887 117 L CB 0.072 42.021 42.059 -0.183 0.000 1.265 117 L HN -0.179 nan 8.230 nan 0.000 0.492 118 R N 1.029 121.508 120.500 -0.034 0.000 2.317 118 R HA 0.322 4.662 4.340 -0.000 0.000 0.208 118 R C 0.810 177.139 176.300 0.049 0.000 0.914 118 R CA 0.499 56.602 56.100 0.005 0.000 1.060 118 R CB 0.328 30.624 30.300 -0.007 0.000 1.015 118 R HN 0.235 nan 8.270 nan 0.000 0.498 119 A N 1.329 124.213 122.820 0.108 0.000 2.560 119 A HA -0.234 4.086 4.320 -0.000 0.000 0.299 119 A C 0.072 177.757 177.584 0.170 0.000 1.484 119 A CA 1.037 53.202 52.037 0.214 0.000 0.749 119 A CB -1.597 17.493 19.000 0.150 0.000 1.072 119 A HN 0.321 nan 8.150 nan 0.000 0.426 120 M N 0.787 120.488 119.600 0.168 0.000 2.528 120 M HA 0.478 4.958 4.480 -0.000 0.000 0.321 120 M C -2.391 173.980 176.300 0.117 0.000 1.153 120 M CA -2.199 53.141 55.300 0.066 0.000 0.951 120 M CB 2.249 34.838 32.600 -0.020 0.000 1.705 120 M HN 0.219 nan 8.290 nan 0.000 0.451 121 P HA 0.162 nan 4.420 nan 0.000 0.281 121 P C -2.477 174.673 177.300 -0.251 0.000 1.286 121 P CA -1.195 61.887 63.100 -0.030 0.000 0.772 121 P CB 0.396 31.949 31.700 -0.244 0.000 0.862 122 P HA -0.094 nan 4.420 nan 0.000 0.241 122 P C 0.965 178.179 177.300 -0.143 0.000 1.191 122 P CA 1.186 64.107 63.100 -0.298 0.000 0.771 122 P CB -0.225 31.100 31.700 -0.624 0.000 0.929 123 H N -2.108 116.857 119.070 -0.175 0.000 2.551 123 H HA 0.281 4.837 4.556 -0.000 0.000 0.271 123 H C 0.043 175.309 175.328 -0.103 0.000 0.984 123 H CA -0.092 55.918 56.048 -0.063 0.000 1.164 123 H CB 0.083 29.805 29.762 -0.067 0.000 1.437 123 H HN 0.037 nan 8.280 nan 0.000 0.550 124 E N 1.968 121.713 120.200 -0.759 0.000 2.249 124 E HA 0.016 4.366 4.350 -0.000 0.000 0.280 124 E C 0.820 177.047 176.600 -0.621 0.000 1.016 124 E CA -0.213 55.834 56.400 -0.588 0.000 0.830 124 E CB 2.426 31.788 29.700 -0.562 0.000 1.081 124 E HN 0.503 nan 8.360 nan 0.000 0.395 125 E N 3.061 123.085 120.200 -0.294 0.000 2.085 125 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 125 E C 1.561 178.069 176.600 -0.153 0.000 0.994 125 E CA 1.593 57.911 56.400 -0.137 0.000 0.801 125 E CB 0.075 29.764 29.700 -0.019 0.000 0.743 125 E HN 0.567 nan 8.360 nan 0.000 0.453 126 A N 0.223 122.943 122.820 -0.167 0.000 1.978 126 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 126 A C 2.374 179.861 177.584 -0.161 0.000 1.170 126 A CA 1.980 53.942 52.037 -0.126 0.000 0.636 126 A CB -0.950 17.983 19.000 -0.112 0.000 0.810 126 A HN 0.390 nan 8.150 nan 0.000 0.448 127 T N -0.475 113.908 114.554 -0.284 0.000 2.674 127 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 127 T C 1.664 176.255 174.700 -0.182 0.000 1.039 127 T CA 1.892 63.830 62.100 -0.271 0.000 1.150 127 T CB -0.539 68.107 68.868 -0.369 0.000 0.864 127 T HN 0.795 nan 8.240 nan 0.000 0.427 128 H N 0.941 119.986 119.070 -0.042 0.000 2.319 128 H HA 0.021 4.577 4.556 -0.000 0.000 0.299 128 H C 2.286 177.614 175.328 0.001 0.000 1.092 128 H CA 1.110 57.174 56.048 0.027 0.000 1.302 128 H CB -0.350 29.519 29.762 0.178 0.000 1.373 128 H HN 0.190 nan 8.280 nan 0.000 0.497 129 L N 0.396 121.706 121.223 0.144 0.000 2.083 129 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 129 L C 2.706 179.546 176.870 -0.049 0.000 1.083 129 L CA 1.262 56.144 54.840 0.070 0.000 0.752 129 L CB -0.447 41.661 42.059 0.083 0.000 0.899 129 L HN 0.376 nan 8.230 nan 0.000 0.433 130 Q N 0.537 120.302 119.800 -0.058 0.000 2.079 130 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 130 Q C 2.379 178.319 176.000 -0.100 0.000 0.974 130 Q CA 1.358 57.117 55.803 -0.074 0.000 0.840 130 Q CB 0.018 28.713 28.738 -0.071 0.000 0.898 130 Q HN 0.515 nan 8.270 nan 0.000 0.430 131 L N 0.021 121.176 121.223 -0.114 0.000 2.093 131 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 131 L C 2.593 179.328 176.870 -0.225 0.000 1.085 131 L CA 0.853 55.608 54.840 -0.141 0.000 0.755 131 L CB -0.722 41.266 42.059 -0.119 0.000 0.904 131 L HN 0.273 nan 8.230 nan 0.000 0.435 132 A N 0.381 122.988 122.820 -0.354 0.000 1.883 132 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 132 A C 2.454 179.875 177.584 -0.273 0.000 1.186 132 A CA 2.122 53.846 52.037 -0.521 0.000 0.624 132 A CB -0.507 17.956 19.000 -0.896 0.000 0.822 132 A HN 0.337 nan 8.150 nan 0.000 0.444 133 K N -0.240 120.052 120.400 -0.179 0.000 2.026 133 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 133 K C 1.881 178.424 176.600 -0.095 0.000 1.048 133 K CA 1.800 58.022 56.287 -0.108 0.000 0.929 133 K CB -0.211 32.244 32.500 -0.074 0.000 0.713 133 K HN 0.627 nan 8.250 nan 0.000 0.439 134 E N 0.096 120.237 120.200 -0.098 0.000 2.150 134 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 134 E C 1.695 178.246 176.600 -0.081 0.000 0.985 134 E CA 0.778 57.133 56.400 -0.076 0.000 0.814 134 E CB 0.049 29.708 29.700 -0.068 0.000 0.752 134 E HN 0.217 nan 8.360 nan 0.000 0.466 135 I N -0.320 120.182 120.570 -0.113 0.000 3.428 135 I HA 0.042 4.212 4.170 -0.000 0.000 0.286 135 I C 1.333 177.397 176.117 -0.089 0.000 1.287 135 I CA 0.689 61.924 61.300 -0.109 0.000 1.396 135 I CB 0.009 37.922 38.000 -0.146 0.000 1.062 135 I HN 0.204 nan 8.210 nan 0.000 0.471 136 G N 0.205 108.955 108.800 -0.084 0.000 2.137 136 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 136 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 136 G C 0.498 175.362 174.900 -0.060 0.000 1.002 136 G CA 0.067 45.131 45.100 -0.060 0.000 0.702 136 G HN 0.306 nan 8.290 nan 0.000 0.515 137 L N -0.166 120.999 121.223 -0.097 0.000 2.474 137 L HA 0.244 4.584 4.340 -0.000 0.000 0.259 137 L C 1.107 177.959 176.870 -0.029 0.000 1.232 137 L CA -0.656 54.140 54.840 -0.073 0.000 0.821 137 L CB 0.205 42.171 42.059 -0.155 0.000 1.108 137 L HN 0.216 nan 8.230 nan 0.000 0.495 138 N N 0.453 119.165 118.700 0.019 0.000 2.399 138 N HA 0.043 4.783 4.740 -0.000 0.000 0.259 138 N C 0.527 176.080 175.510 0.072 0.000 1.160 138 N CA 0.023 53.097 53.050 0.040 0.000 0.946 138 N CB 1.450 39.971 38.487 0.056 0.000 1.156 138 N HN 0.396 nan 8.380 nan 0.000 0.489 139 V N 3.458 123.402 119.914 0.050 0.000 2.358 139 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 139 V C 2.344 178.531 176.094 0.155 0.000 1.047 139 V CA 1.496 63.848 62.300 0.086 0.000 1.035 139 V CB -0.561 31.282 31.823 0.034 0.000 0.658 139 V HN 0.630 nan 8.190 nan 0.000 0.452 140 Q N 0.374 120.233 119.800 0.098 0.000 2.045 140 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 140 Q C 2.306 178.362 176.000 0.094 0.000 0.991 140 Q CA 2.439 58.291 55.803 0.082 0.000 0.851 140 Q CB -0.571 28.199 28.738 0.053 0.000 0.911 140 Q HN 0.713 nan 8.270 nan 0.000 0.418 141 Q N -1.291 118.572 119.800 0.105 0.000 2.084 141 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 141 Q C 2.049 178.136 176.000 0.145 0.000 0.978 141 Q CA 1.615 57.484 55.803 0.109 0.000 0.844 141 Q CB -0.392 28.412 28.738 0.110 0.000 0.898 141 Q HN 0.489 nan 8.270 nan 0.000 0.426 142 F N 1.809 121.773 119.950 0.023 0.000 2.095 142 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 142 F C 2.282 178.078 175.800 -0.007 0.000 1.104 142 F CA 2.218 60.219 58.000 0.002 0.000 1.232 142 F CB -0.276 38.713 39.000 -0.019 0.000 0.987 142 F HN 0.042 nan 8.300 nan 0.000 0.475 143 K N 0.730 121.161 120.400 0.051 0.000 2.057 143 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 143 K C 1.767 178.296 176.600 -0.117 0.000 1.049 143 K CA 2.061 58.300 56.287 -0.079 0.000 0.931 143 K CB -0.547 31.992 32.500 0.064 0.000 0.714 143 K HN 0.227 nan 8.250 nan 0.000 0.440 144 N N 1.224 119.900 118.700 -0.040 0.000 2.120 144 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 144 N C 1.172 176.660 175.510 -0.037 0.000 1.024 144 N CA 1.559 54.594 53.050 -0.024 0.000 0.852 144 N CB -0.490 38.005 38.487 0.014 0.000 1.003 144 N HN 0.327 nan 8.380 nan 0.000 0.424 145 D N 0.594 120.970 120.400 -0.040 0.000 2.078 145 D HA -0.102 4.538 4.640 -0.000 0.000 0.193 145 D C 1.989 178.216 176.300 -0.121 0.000 0.990 145 D CA 0.780 54.782 54.000 0.004 0.000 0.827 145 D CB -0.308 40.543 40.800 0.085 0.000 0.975 145 D HN 0.206 nan 8.370 nan 0.000 0.451 146 M N 0.113 119.513 119.600 -0.333 0.000 2.195 146 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 146 M C 1.107 177.285 176.300 -0.204 0.000 1.066 146 M CA 1.291 56.362 55.300 -0.381 0.000 1.089 146 M CB 0.020 32.258 32.600 -0.605 0.000 1.377 146 M HN -0.134 nan 8.290 nan 0.000 0.411 147 D N -0.040 120.276 120.400 -0.140 0.000 2.339 147 D HA 0.110 4.750 4.640 -0.000 0.000 0.217 147 D C 0.554 176.837 176.300 -0.029 0.000 1.050 147 D CA 0.124 54.080 54.000 -0.072 0.000 0.856 147 D CB 0.156 40.922 40.800 -0.056 0.000 0.922 147 D HN 0.241 nan 8.370 nan 0.000 0.518 148 G N -1.266 107.525 108.800 -0.015 0.000 2.504 148 G HA2 0.261 4.221 3.960 -0.000 0.000 0.288 148 G HA3 0.261 4.221 3.960 -0.000 0.000 0.288 148 G C 0.990 175.913 174.900 0.038 0.000 1.182 148 G CA -0.255 44.857 45.100 0.021 0.000 0.894 148 G HN 0.031 nan 8.290 nan 0.000 0.521 149 T N 1.107 115.684 114.554 0.039 0.000 2.812 149 T HA -0.150 4.200 4.350 -0.000 0.000 0.264 149 T C 2.440 177.178 174.700 0.063 0.000 1.042 149 T CA 1.085 63.212 62.100 0.044 0.000 1.140 149 T CB -0.267 68.619 68.868 0.030 0.000 0.870 149 T HN 0.248 nan 8.240 nan 0.000 0.445 150 L N 1.369 122.633 121.223 0.068 0.000 2.043 150 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 150 L C 2.180 179.153 176.870 0.172 0.000 1.075 150 L CA 1.576 56.468 54.840 0.087 0.000 0.752 150 L CB -0.794 41.294 42.059 0.049 0.000 0.891 150 L HN 0.263 nan 8.230 nan 0.000 0.432 151 L N -0.936 120.417 121.223 0.217 0.000 2.046 151 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 151 L C 2.499 179.465 176.870 0.161 0.000 1.077 151 L CA 1.645 56.625 54.840 0.234 0.000 0.747 151 L CB -0.333 41.787 42.059 0.100 0.000 0.896 151 L HN 0.380 nan 8.230 nan 0.000 0.432 152 E N 0.211 120.485 120.200 0.124 0.000 2.058 152 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 152 E C 2.021 178.700 176.600 0.131 0.000 0.997 152 E CA 1.642 58.130 56.400 0.147 0.000 0.801 152 E CB -0.719 29.043 29.700 0.102 0.000 0.746 152 E HN 0.516 nan 8.360 nan 0.000 0.450 153 G N -0.124 108.733 108.800 0.096 0.000 2.440 153 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 153 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 153 G C 1.738 176.685 174.900 0.077 0.000 1.154 153 G CA 1.087 46.225 45.100 0.063 0.000 0.767 153 G HN 0.268 nan 8.290 nan 0.000 0.552 154 V N 0.326 120.325 119.914 0.142 0.000 2.427 154 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 154 V C 2.309 178.498 176.094 0.159 0.000 1.051 154 V CA 1.669 64.071 62.300 0.170 0.000 1.048 154 V CB -0.570 31.424 31.823 0.286 0.000 0.666 154 V HN 0.380 nan 8.190 nan 0.000 0.456 155 F N 1.119 121.065 119.950 -0.007 0.000 2.113 155 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 155 F C 2.496 178.232 175.800 -0.105 0.000 1.103 155 F CA 1.553 59.506 58.000 -0.079 0.000 1.248 155 F CB -0.537 38.390 39.000 -0.123 0.000 0.999 155 F HN 0.089 nan 8.300 nan 0.000 0.475 156 Q N 0.312 119.920 119.800 -0.320 0.000 2.135 156 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 156 Q C 1.930 177.777 176.000 -0.255 0.000 0.981 156 Q CA 2.020 57.601 55.803 -0.370 0.000 0.856 156 Q CB -0.950 27.686 28.738 -0.170 0.000 0.902 156 Q HN 0.559 nan 8.270 nan 0.000 0.425 157 D N -0.240 120.083 120.400 -0.129 0.000 2.144 157 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 157 D C 1.804 178.052 176.300 -0.088 0.000 0.978 157 D CA 0.824 54.777 54.000 -0.078 0.000 0.833 157 D CB 0.257 41.049 40.800 -0.012 0.000 0.961 157 D HN 0.040 nan 8.370 nan 0.000 0.470 158 Q N -0.042 119.705 119.800 -0.088 0.000 2.061 158 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 158 Q C 2.558 178.468 176.000 -0.151 0.000 0.984 158 Q CA 0.897 56.661 55.803 -0.065 0.000 0.846 158 Q CB -0.423 28.315 28.738 0.000 0.000 0.902 158 Q HN 0.447 nan 8.270 nan 0.000 0.421 159 L N 0.221 121.257 121.223 -0.313 0.000 2.046 159 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 159 L C 2.427 179.195 176.870 -0.171 0.000 1.077 159 L CA 1.207 55.868 54.840 -0.298 0.000 0.747 159 L CB -0.531 41.239 42.059 -0.482 0.000 0.896 159 L HN 0.096 nan 8.230 nan 0.000 0.432 160 S N 0.286 115.890 115.700 -0.160 0.000 2.383 160 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 160 S C 1.847 176.381 174.600 -0.110 0.000 1.026 160 S CA 1.161 59.293 58.200 -0.114 0.000 0.981 160 S CB -0.349 62.791 63.200 -0.100 0.000 0.818 160 S HN 0.277 nan 8.310 nan 0.000 0.472 161 L N 2.230 123.387 121.223 -0.110 0.000 2.027 161 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 161 L C 2.367 179.147 176.870 -0.150 0.000 1.074 161 L CA 1.838 56.601 54.840 -0.129 0.000 0.745 161 L CB -1.111 40.892 42.059 -0.093 0.000 0.898 161 L HN 0.221 nan 8.230 nan 0.000 0.433 162 A N -0.227 122.535 122.820 -0.096 0.000 1.908 162 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 162 A C 2.243 179.796 177.584 -0.052 0.000 1.181 162 A CA 1.988 53.997 52.037 -0.046 0.000 0.627 162 A CB -0.563 18.457 19.000 0.033 0.000 0.818 162 A HN 0.472 nan 8.150 nan 0.000 0.445 163 K N 0.112 120.477 120.400 -0.058 0.000 2.026 163 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 163 K C 2.227 178.762 176.600 -0.108 0.000 1.048 163 K CA 1.442 57.690 56.287 -0.064 0.000 0.929 163 K CB -0.913 31.553 32.500 -0.057 0.000 0.713 163 K HN 0.424 nan 8.250 nan 0.000 0.439 164 S N 1.551 117.165 115.700 -0.143 0.000 2.402 164 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 164 S C 1.799 176.238 174.600 -0.268 0.000 1.030 164 S CA 0.989 59.068 58.200 -0.201 0.000 1.003 164 S CB -0.190 62.874 63.200 -0.226 0.000 0.813 164 S HN 0.225 nan 8.310 nan 0.000 0.477 165 L N 0.440 121.511 121.223 -0.253 0.000 2.612 165 L HA 0.207 4.547 4.340 -0.000 0.000 0.230 165 L C 1.581 178.353 176.870 -0.162 0.000 1.140 165 L CA 0.324 55.001 54.840 -0.271 0.000 0.896 165 L CB -0.361 41.538 42.059 -0.267 0.000 1.065 165 L HN 0.478 nan 8.230 nan 0.000 0.447 166 G N 0.018 108.739 108.800 -0.132 0.000 2.143 166 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.249 166 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.249 166 G C 0.101 174.962 174.900 -0.065 0.000 0.981 166 G CA 0.025 45.070 45.100 -0.091 0.000 0.665 166 G HN 0.117 nan 8.290 nan 0.000 0.528 167 V N 1.467 121.348 119.914 -0.055 0.000 2.439 167 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 167 V C 0.759 176.807 176.094 -0.077 0.000 1.039 167 V CA 0.060 62.330 62.300 -0.049 0.000 0.913 167 V CB 1.698 33.530 31.823 0.014 0.000 0.983 167 V HN 0.553 nan 8.190 nan 0.000 0.460 168 N N 1.471 120.074 118.700 -0.160 0.000 2.143 168 N HA 0.103 4.843 4.740 -0.000 0.000 0.222 168 N C -0.133 175.130 175.510 -0.411 0.000 1.264 168 N CA 0.116 53.053 53.050 -0.190 0.000 0.897 168 N CB 0.902 39.330 38.487 -0.099 0.000 1.092 168 N HN 0.620 nan 8.380 nan 0.000 0.516 169 S N -1.090 114.228 115.700 -0.637 0.000 2.596 169 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 169 S C -1.634 172.447 174.600 -0.865 0.000 1.155 169 S CA -0.879 56.840 58.200 -0.801 0.000 0.827 169 S CB 1.120 64.138 63.200 -0.303 0.000 1.130 169 S HN 0.119 nan 8.310 nan 0.000 0.467 170 Y N 0.542 120.927 120.300 0.142 0.000 2.462 170 Y HA 0.672 5.222 4.550 -0.000 0.000 0.346 170 Y C -2.512 173.550 175.900 0.270 0.000 0.976 170 Y CA -2.276 55.942 58.100 0.196 0.000 1.044 170 Y CB 1.687 40.278 38.460 0.219 0.000 1.230 170 Y HN 0.500 nan 8.280 nan 0.000 0.455 171 P HA 0.284 nan 4.420 nan 0.000 0.275 171 P C -0.800 176.650 177.300 0.251 0.000 1.228 171 P CA -0.220 63.159 63.100 0.465 0.000 0.786 171 P CB 1.672 33.736 31.700 0.605 0.000 0.927 172 S N 0.766 116.641 115.700 0.290 0.000 2.599 172 S HA 0.653 5.123 4.470 -0.000 0.000 0.287 172 S C -0.597 174.169 174.600 0.277 0.000 1.105 172 S CA -0.646 57.662 58.200 0.180 0.000 0.899 172 S CB 1.083 64.343 63.200 0.100 0.000 1.100 172 S HN 0.296 nan 8.310 nan 0.000 0.482 173 L N 1.762 123.102 121.223 0.195 0.000 2.365 173 L HA 0.761 5.101 4.340 -0.000 0.000 0.273 173 L C -1.301 175.668 176.870 0.165 0.000 1.000 173 L CA -0.831 54.132 54.840 0.205 0.000 0.819 173 L CB 1.910 44.071 42.059 0.169 0.000 1.284 173 L HN 0.321 nan 8.230 nan 0.000 0.418 174 V N 3.668 123.705 119.914 0.205 0.000 2.577 174 V HA 0.393 4.513 4.120 -0.000 0.000 0.303 174 V C -0.680 175.584 176.094 0.283 0.000 1.042 174 V CA -0.536 61.903 62.300 0.232 0.000 0.872 174 V CB 2.393 34.345 31.823 0.215 0.000 0.998 174 V HN 0.463 nan 8.190 nan 0.000 0.423 175 L N 4.533 125.907 121.223 0.251 0.000 2.265 175 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 175 L C -0.039 176.947 176.870 0.193 0.000 1.033 175 L CA 0.324 55.287 54.840 0.205 0.000 0.814 175 L CB 1.386 43.552 42.059 0.178 0.000 1.203 175 L HN 0.830 nan 8.230 nan 0.000 0.423 176 Q N 5.337 125.179 119.800 0.070 0.000 2.278 176 Q HA 0.524 4.864 4.340 -0.000 0.000 0.257 176 Q C -1.407 174.532 176.000 -0.102 0.000 0.928 176 Q CA -0.414 55.262 55.803 -0.212 0.000 0.932 176 Q CB 1.053 29.642 28.738 -0.248 0.000 1.221 176 Q HN 0.759 nan 8.270 nan 0.000 0.434 177 I N 5.347 125.875 120.570 -0.069 0.000 2.420 177 I HA 0.218 4.388 4.170 -0.000 0.000 0.282 177 I C 0.205 176.292 176.117 -0.049 0.000 1.019 177 I CA -0.487 60.819 61.300 0.010 0.000 1.130 177 I CB 0.995 39.079 38.000 0.141 0.000 1.262 177 I HN 0.981 nan 8.210 nan 0.000 0.454 178 N N 3.561 122.226 118.700 -0.058 0.000 1.482 178 N HA -0.310 4.430 4.740 -0.000 0.000 0.143 178 N C 0.243 175.699 175.510 -0.089 0.000 0.494 178 N CA 2.240 55.261 53.050 -0.048 0.000 1.128 178 N CB -0.469 38.013 38.487 -0.008 0.000 1.360 178 N HN 0.656 nan 8.380 nan 0.000 0.441 179 D N 0.806 121.178 120.400 -0.047 0.000 2.369 179 D HA 0.351 4.991 4.640 -0.000 0.000 0.211 179 D C -0.137 176.152 176.300 -0.017 0.000 1.077 179 D CA 0.362 54.363 54.000 0.002 0.000 0.842 179 D CB 0.289 41.118 40.800 0.047 0.000 0.947 179 D HN 0.442 nan 8.370 nan 0.000 0.509 180 A N 0.369 123.088 122.820 -0.168 0.000 2.325 180 A HA 0.629 4.949 4.320 -0.000 0.000 0.333 180 A C -1.180 176.025 177.584 -0.632 0.000 1.155 180 A CA -0.483 51.391 52.037 -0.270 0.000 0.814 180 A CB 0.920 19.775 19.000 -0.241 0.000 1.206 180 A HN 0.010 nan 8.150 nan 0.000 0.482 181 Y N -0.375 119.544 120.300 -0.634 0.000 2.446 181 Y HA 0.650 5.200 4.550 -0.000 0.000 0.345 181 Y C -1.015 174.442 175.900 -0.739 0.000 0.984 181 Y CA -0.494 57.329 58.100 -0.462 0.000 1.058 181 Y CB 2.250 40.582 38.460 -0.213 0.000 1.220 181 Y HN 0.541 nan 8.280 nan 0.000 0.455 182 F N 2.706 122.743 119.950 0.145 0.000 2.579 182 F HA 0.447 4.974 4.527 -0.000 0.000 0.325 182 F C -2.644 173.205 175.800 0.083 0.000 1.162 182 F CA -2.793 55.258 58.000 0.086 0.000 0.946 182 F CB 1.584 40.610 39.000 0.043 0.000 1.211 182 F HN 0.219 nan 8.300 nan 0.000 0.447 183 P HA 0.015 nan 4.420 nan 0.000 0.263 183 P C -0.596 176.784 177.300 0.135 0.000 1.175 183 P CA 0.343 63.523 63.100 0.135 0.000 0.761 183 P CB 0.473 32.224 31.700 0.085 0.000 0.794 184 I N 2.067 122.699 120.570 0.104 0.000 2.418 184 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 184 I C 0.779 176.916 176.117 0.032 0.000 1.008 184 I CA -0.928 60.415 61.300 0.072 0.000 1.104 184 I CB 1.060 39.107 38.000 0.077 0.000 1.264 184 I HN 0.413 nan 8.210 nan 0.000 0.438 185 E N 4.467 124.670 120.200 0.006 0.000 2.502 185 E HA 0.105 4.455 4.350 -0.000 0.000 0.261 185 E C -0.789 175.763 176.600 -0.080 0.000 0.974 185 E CA -0.106 56.272 56.400 -0.037 0.000 0.936 185 E CB 0.976 30.657 29.700 -0.032 0.000 0.926 185 E HN 0.333 nan 8.360 nan 0.000 0.459 186 V N 4.857 124.660 119.914 -0.185 0.000 2.583 186 V HA 0.033 4.153 4.120 -0.000 0.000 0.287 186 V C 0.230 176.122 176.094 -0.336 0.000 1.051 186 V CA 0.030 62.113 62.300 -0.362 0.000 1.010 186 V CB 1.411 32.788 31.823 -0.742 0.000 0.988 186 V HN 0.685 nan 8.190 nan 0.000 0.478 187 D N 3.284 123.559 120.400 -0.208 0.000 2.414 187 D HA 0.230 4.870 4.640 -0.000 0.000 0.232 187 D C 0.211 176.512 176.300 0.002 0.000 1.070 187 D CA -0.377 53.578 54.000 -0.076 0.000 0.839 187 D CB 1.206 42.016 40.800 0.018 0.000 1.079 187 D HN 0.507 nan 8.370 nan 0.000 0.521 188 Y N 2.285 122.629 120.300 0.074 0.000 2.421 188 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 188 Y C 1.987 178.014 175.900 0.212 0.000 1.136 188 Y CA 0.805 59.021 58.100 0.194 0.000 1.255 188 Y CB 0.363 38.926 38.460 0.172 0.000 0.991 188 Y HN 0.409 nan 8.280 nan 0.000 0.552 189 L N -2.144 119.239 121.223 0.267 0.000 2.609 189 L HA 0.172 4.512 4.340 -0.000 0.000 0.230 189 L C 0.551 177.481 176.870 0.100 0.000 1.087 189 L CA 0.096 55.033 54.840 0.162 0.000 0.874 189 L CB 0.507 42.642 42.059 0.126 0.000 1.114 189 L HN -0.117 nan 8.230 nan 0.000 0.488 190 S N -1.450 114.307 115.700 0.095 0.000 2.540 190 S HA 0.270 4.740 4.470 -0.000 0.000 0.275 190 S C 0.731 175.359 174.600 0.046 0.000 1.123 190 S CA -0.106 58.125 58.200 0.053 0.000 0.907 190 S CB 1.554 64.778 63.200 0.040 0.000 1.081 190 S HN 0.237 nan 8.310 nan 0.000 0.476 191 T N 0.985 115.550 114.554 0.017 0.000 3.014 191 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 191 T C 1.271 175.975 174.700 0.008 0.000 1.078 191 T CA 0.586 62.691 62.100 0.008 0.000 1.135 191 T CB -0.283 68.573 68.868 -0.021 0.000 0.895 191 T HN 0.500 nan 8.240 nan 0.000 0.480 192 E N 2.360 122.563 120.200 0.005 0.000 2.049 192 E HA -0.041 4.309 4.350 -0.000 0.000 0.198 192 E C -0.249 176.352 176.600 0.003 0.000 1.007 192 E CA 1.220 57.621 56.400 0.001 0.000 0.809 192 E CB -1.482 28.218 29.700 0.000 0.000 0.749 192 E HN 0.456 nan 8.360 nan 0.000 0.450 193 P HA -0.082 nan 4.420 nan 0.000 0.218 193 P C 1.123 178.425 177.300 0.004 0.000 1.148 193 P CA 1.508 64.611 63.100 0.005 0.000 0.822 193 P CB -0.110 31.594 31.700 0.008 0.000 0.784 194 T N 0.581 115.142 114.554 0.011 0.000 2.770 194 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 194 T C 2.015 176.721 174.700 0.010 0.000 1.039 194 T CA 0.893 63.003 62.100 0.016 0.000 1.142 194 T CB -0.864 68.026 68.868 0.037 0.000 0.868 194 T HN 0.054 nan 8.240 nan 0.000 0.435 195 L N 0.820 122.046 121.223 0.005 0.000 2.079 195 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 195 L C 2.774 179.637 176.870 -0.011 0.000 1.081 195 L CA 1.345 56.183 54.840 -0.003 0.000 0.752 195 L CB -0.482 41.572 42.059 -0.008 0.000 0.896 195 L HN 0.222 nan 8.230 nan 0.000 0.433 196 K N 0.596 120.989 120.400 -0.011 0.000 2.063 196 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 196 K C 2.163 178.748 176.600 -0.025 0.000 1.048 196 K CA 1.375 57.652 56.287 -0.017 0.000 0.928 196 K CB -0.093 32.399 32.500 -0.013 0.000 0.713 196 K HN 0.228 nan 8.250 nan 0.000 0.442 197 L N 0.706 121.917 121.223 -0.020 0.000 2.046 197 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 197 L C 2.418 179.261 176.870 -0.044 0.000 1.077 197 L CA 1.154 55.976 54.840 -0.029 0.000 0.747 197 L CB -0.318 41.733 42.059 -0.014 0.000 0.896 197 L HN 0.221 nan 8.230 nan 0.000 0.432 198 I N -0.650 119.903 120.570 -0.028 0.000 2.142 198 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 198 I C 2.764 178.849 176.117 -0.054 0.000 1.078 198 I CA 1.260 62.540 61.300 -0.033 0.000 1.343 198 I CB -0.265 37.731 38.000 -0.007 0.000 1.046 198 I HN 0.150 nan 8.210 nan 0.000 0.405 199 R N 0.601 121.076 120.500 -0.042 0.000 2.096 199 R HA -0.229 4.111 4.340 -0.000 0.000 0.240 199 R C 2.210 178.471 176.300 -0.064 0.000 1.139 199 R CA 1.836 57.908 56.100 -0.047 0.000 0.952 199 R CB -0.409 29.870 30.300 -0.034 0.000 0.854 199 R HN 0.429 nan 8.270 nan 0.000 0.436 200 E N -0.222 119.937 120.200 -0.068 0.000 2.110 200 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 200 E C 2.158 178.680 176.600 -0.130 0.000 0.988 200 E CA 0.716 57.067 56.400 -0.082 0.000 0.804 200 E CB 0.090 29.747 29.700 -0.072 0.000 0.745 200 E HN 0.101 nan 8.360 nan 0.000 0.458 201 R N 0.502 120.898 120.500 -0.174 0.000 2.081 201 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 201 R C 2.262 178.398 176.300 -0.274 0.000 1.131 201 R CA 0.995 56.906 56.100 -0.314 0.000 0.960 201 R CB -0.652 29.413 30.300 -0.392 0.000 0.856 201 R HN 0.290 nan 8.270 nan 0.000 0.436 202 I N 0.692 121.164 120.570 -0.164 0.000 2.142 202 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 202 I C 2.137 178.200 176.117 -0.090 0.000 1.078 202 I CA 1.057 62.292 61.300 -0.108 0.000 1.343 202 I CB -0.291 37.670 38.000 -0.066 0.000 1.046 202 I HN 0.020 nan 8.210 nan 0.000 0.405 203 I N 0.661 121.183 120.570 -0.080 0.000 2.208 203 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 203 I C 2.374 178.452 176.117 -0.065 0.000 1.097 203 I CA 1.761 63.025 61.300 -0.061 0.000 1.363 203 I CB -1.326 36.644 38.000 -0.051 0.000 1.051 203 I HN 0.343 nan 8.210 nan 0.000 0.413 204 E N 0.653 120.798 120.200 -0.092 0.000 2.209 204 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 204 E C 0.758 177.315 176.600 -0.071 0.000 0.993 204 E CA 0.624 56.971 56.400 -0.087 0.000 0.819 204 E CB -0.019 29.607 29.700 -0.124 0.000 0.745 204 E HN 0.440 nan 8.360 nan 0.000 0.477 205 N N 0.677 119.329 118.700 -0.081 0.000 2.908 205 N HA 0.179 4.919 4.740 -0.000 0.000 0.316 205 N C -0.589 174.916 175.510 -0.008 0.000 1.619 205 N CA 0.081 53.114 53.050 -0.029 0.000 1.045 205 N CB 0.528 39.004 38.487 -0.018 0.000 1.357 205 N HN 0.152 nan 8.380 nan 0.000 0.501 206 M N 0.000 119.594 119.600 -0.010 0.000 2.572 206 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 206 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 206 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 206 M HN 0.000 nan 8.290 nan 0.000 0.411