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 1lke_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGAcPEVKPV DNFDWSQYHG KWWQVAAYPD HITKYGKCGW AEYTPEGKSV DATA SEQUENCE KVSRYSVIHG KEYFSEGTAY PVGDSKIGKI YHSYTIGGVT QEGVFNVLST DATA SEQUENCE DNKNYIIGYF cSYXXXXXGH MDLVWVLSRS MVLTGEAKTA VENYLIGSPV DATA SEQUENCE VDSQKLVYSD FS 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.308 176.300 0.013 0.000 2.045 5 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 5 D CB 0.000 40.800 40.800 0.001 0.000 0.688 6 G N 0.321 109.175 108.800 0.089 0.000 2.465 6 G HA2 0.565 4.526 3.960 0.001 0.000 0.681 6 G HA3 0.565 4.526 3.960 0.001 0.000 0.681 6 G C -0.624 174.442 174.900 0.276 0.000 1.340 6 G CA -0.172 45.028 45.100 0.167 0.000 0.884 6 G HN 0.916 nan 8.290 nan 0.000 0.650 7 A N 0.162 123.044 122.820 0.103 0.000 2.257 7 A HA 0.682 5.002 4.320 0.001 0.000 0.289 7 A C 1.140 178.602 177.584 -0.204 0.000 1.095 7 A CA 0.327 52.341 52.037 -0.038 0.000 0.836 7 A CB 0.398 19.323 19.000 -0.125 0.000 1.111 7 A HN 1.981 nan 8.150 nan 0.000 0.497 8 c N 2.538 120.914 118.600 -0.374 0.000 2.596 8 c HA 0.280 4.850 4.570 0.001 0.000 0.414 8 c C -1.381 172.526 174.090 -0.305 0.000 1.396 8 c CA -0.483 55.535 56.329 -0.517 0.000 1.698 8 c CB -1.050 41.262 42.510 -0.331 0.000 2.572 8 c HN 0.665 nan 8.230 nan 0.000 0.604 9 P HA 0.116 nan 4.420 nan 0.000 0.270 9 P C -0.369 176.876 177.300 -0.090 0.000 1.223 9 P CA 0.076 63.100 63.100 -0.128 0.000 0.785 9 P CB 0.448 32.094 31.700 -0.090 0.000 0.923 10 E N 0.986 121.144 120.200 -0.071 0.000 2.290 10 E HA 0.267 4.618 4.350 0.001 0.000 0.277 10 E C -0.535 176.030 176.600 -0.057 0.000 1.035 10 E CA -0.698 55.667 56.400 -0.057 0.000 0.873 10 E CB 0.559 30.231 29.700 -0.048 0.000 1.029 10 E HN 0.103 nan 8.360 nan 0.000 0.419 11 V N 3.524 123.411 119.914 -0.045 0.000 2.532 11 V HA 0.197 4.318 4.120 0.001 0.000 0.295 11 V C 0.388 176.455 176.094 -0.045 0.000 1.041 11 V CA -0.881 61.384 62.300 -0.059 0.000 0.926 11 V CB 1.274 33.087 31.823 -0.018 0.000 0.992 11 V HN 0.672 nan 8.190 nan 0.000 0.457 12 K N 3.292 123.664 120.400 -0.047 0.000 2.356 12 K HA 0.494 4.814 4.320 0.001 0.000 0.243 12 K C -2.841 173.740 176.600 -0.031 0.000 1.072 12 K CA -1.475 54.794 56.287 -0.030 0.000 1.014 12 K CB 0.625 33.115 32.500 -0.016 0.000 1.523 12 K HN 0.357 nan 8.250 nan 0.000 0.455 13 P HA -0.048 nan 4.420 nan 0.000 0.273 13 P C 0.397 177.671 177.300 -0.044 0.000 1.250 13 P CA -0.675 62.388 63.100 -0.062 0.000 0.793 13 P CB 0.414 32.061 31.700 -0.088 0.000 1.011 14 V N -1.622 118.262 119.914 -0.049 0.000 3.237 14 V HA 0.149 4.270 4.120 0.001 0.000 0.305 14 V C 0.613 176.712 176.094 0.009 0.000 1.096 14 V CA 0.377 62.673 62.300 -0.006 0.000 1.130 14 V CB 0.088 31.923 31.823 0.020 0.000 1.048 14 V HN 0.712 nan 8.190 nan 0.000 0.484 15 D N -0.772 119.645 120.400 0.029 0.000 2.469 15 D HA 0.103 4.744 4.640 0.001 0.000 0.215 15 D C 0.534 176.863 176.300 0.047 0.000 1.154 15 D CA 0.241 54.258 54.000 0.028 0.000 0.832 15 D CB -0.251 40.560 40.800 0.019 0.000 1.008 15 D HN 0.710 nan 8.370 nan 0.000 0.506 16 N N 0.427 119.171 118.700 0.074 0.000 2.387 16 N HA 0.050 4.790 4.740 0.001 0.000 0.259 16 N C -0.744 174.825 175.510 0.099 0.000 1.369 16 N CA -0.552 52.538 53.050 0.067 0.000 0.867 16 N CB -0.110 38.402 38.487 0.042 0.000 1.341 16 N HN 0.042 nan 8.380 nan 0.000 0.495 17 F N 2.775 122.715 119.950 -0.017 0.000 2.538 17 F HA 0.161 4.688 4.527 0.001 0.000 0.371 17 F C 0.223 176.047 175.800 0.039 0.000 1.087 17 F CA -0.118 57.877 58.000 -0.007 0.000 1.250 17 F CB 0.731 39.718 39.000 -0.022 0.000 1.110 17 F HN -0.033 nan 8.300 nan 0.000 0.570 18 D N 6.900 126.892 120.400 -0.679 0.000 2.460 18 D HA 0.009 4.650 4.640 0.001 0.000 0.232 18 D C 0.599 176.600 176.300 -0.498 0.000 1.079 18 D CA -0.405 53.364 54.000 -0.384 0.000 0.864 18 D CB 0.094 40.751 40.800 -0.238 0.000 1.048 18 D HN 0.758 nan 8.370 nan 0.000 0.523 19 W N 3.518 124.619 121.300 -0.333 0.000 2.468 19 W HA -0.179 4.481 4.660 0.000 0.000 0.262 19 W C 1.289 177.804 176.519 -0.006 0.000 1.241 19 W CA 1.319 58.582 57.345 -0.136 0.000 1.232 19 W CB 0.224 29.693 29.460 0.015 0.000 1.124 19 W HN 0.520 nan 8.180 nan 0.000 0.597 20 S N -0.110 115.618 115.700 0.046 0.000 2.481 20 S HA -0.187 4.284 4.470 0.001 0.000 0.231 20 S C 1.321 175.976 174.600 0.092 0.000 0.996 20 S CA 0.941 59.174 58.200 0.055 0.000 0.942 20 S CB -0.216 63.027 63.200 0.072 0.000 0.768 20 S HN 0.207 nan 8.310 nan 0.000 0.520 21 Q N -0.182 119.621 119.800 0.005 0.000 2.451 21 Q HA 0.290 4.631 4.340 0.001 0.000 0.206 21 Q C -0.356 175.697 176.000 0.089 0.000 0.947 21 Q CA 0.317 56.173 55.803 0.088 0.000 0.937 21 Q CB -0.367 28.383 28.738 0.020 0.000 1.025 21 Q HN 0.696 nan 8.270 nan 0.000 0.511 22 Y N 1.700 121.840 120.300 -0.266 0.000 2.724 22 Y HA 0.152 4.702 4.550 0.001 0.000 0.354 22 Y C -0.478 175.325 175.900 -0.161 0.000 1.270 22 Y CA -0.481 57.335 58.100 -0.474 0.000 1.902 22 Y CB -0.984 36.890 38.460 -0.976 0.000 1.981 22 Y HN 0.174 nan 8.280 nan 0.000 0.428 23 H N -1.004 118.086 119.070 0.034 0.000 2.990 23 H HA 0.755 5.311 4.556 0.001 0.000 0.336 23 H C 0.276 175.743 175.328 0.232 0.000 1.306 23 H CA -1.013 55.106 56.048 0.118 0.000 1.118 23 H CB 1.058 30.858 29.762 0.063 0.000 1.856 23 H HN 0.414 nan 8.280 nan 0.000 0.538 24 G N 0.330 109.260 108.800 0.216 0.000 2.693 24 G HA2 -0.215 3.745 3.960 0.001 0.000 0.226 24 G HA3 -0.215 3.745 3.960 0.001 0.000 0.226 24 G C -0.849 174.123 174.900 0.120 0.000 1.354 24 G CA -0.257 44.891 45.100 0.081 0.000 0.873 24 G HN 0.845 nan 8.290 nan 0.000 0.562 25 K N -0.491 119.850 120.400 -0.098 0.000 2.227 25 K HA 0.532 4.853 4.320 0.001 0.000 0.280 25 K C -1.084 175.333 176.600 -0.305 0.000 1.041 25 K CA -0.618 55.585 56.287 -0.140 0.000 0.905 25 K CB 0.544 32.843 32.500 -0.334 0.000 1.068 25 K HN 0.445 nan 8.250 nan 0.000 0.470 26 W N 4.351 125.586 121.300 -0.109 0.000 2.656 26 W HA 0.360 5.021 4.660 0.001 0.000 0.327 26 W C -1.236 175.252 176.519 -0.053 0.000 1.041 26 W CA -0.326 57.005 57.345 -0.023 0.000 1.229 26 W CB 0.896 30.403 29.460 0.079 0.000 1.397 26 W HN 0.508 nan 8.180 nan 0.000 0.479 27 W N 2.304 123.791 121.300 0.311 0.000 2.469 27 W HA 0.391 5.052 4.660 0.002 0.000 0.320 27 W C 0.324 177.090 176.519 0.412 0.000 1.086 27 W CA -0.903 56.594 57.345 0.253 0.000 1.211 27 W CB 0.997 30.415 29.460 -0.070 0.000 1.298 27 W HN 0.163 nan 8.180 nan 0.000 0.525 28 Q N 2.723 122.959 119.800 0.727 0.000 2.553 28 Q HA 0.117 4.458 4.340 0.001 0.000 0.221 28 Q C 0.982 177.346 176.000 0.607 0.000 1.219 28 Q CA -0.174 55.977 55.803 0.580 0.000 0.955 28 Q CB 0.751 29.749 28.738 0.433 0.000 1.399 28 Q HN 0.730 nan 8.270 nan 0.000 0.551 29 V N 0.616 120.842 119.914 0.520 0.000 2.809 29 V HA 0.312 4.433 4.120 0.001 0.000 0.256 29 V C 0.479 176.686 176.094 0.189 0.000 1.080 29 V CA 1.006 63.570 62.300 0.440 0.000 1.102 29 V CB -0.401 31.678 31.823 0.426 0.000 0.705 29 V HN 0.543 nan 8.190 nan 0.000 0.475 30 A N -1.074 121.780 122.820 0.055 0.000 2.604 30 A HA 0.972 5.293 4.320 0.001 0.000 0.295 30 A C -0.670 176.862 177.584 -0.086 0.000 1.067 30 A CA -0.079 51.836 52.037 -0.204 0.000 0.683 30 A CB 1.420 20.012 19.000 -0.680 0.000 1.281 30 A HN 1.815 nan 8.150 nan 0.000 0.407 31 A N -0.003 122.770 122.820 -0.078 0.000 2.586 31 A HA 0.653 4.974 4.320 0.001 0.000 0.291 31 A C -1.705 175.962 177.584 0.139 0.000 1.062 31 A CA -0.664 51.364 52.037 -0.016 0.000 0.666 31 A CB 0.227 19.230 19.000 0.006 0.000 1.281 31 A HN 1.177 nan 8.150 nan 0.000 0.421 32 Y N 0.448 120.789 120.300 0.069 0.000 2.480 32 Y HA 0.252 4.802 4.550 0.001 0.000 0.338 32 Y C -1.435 174.537 175.900 0.120 0.000 1.220 32 Y CA -1.118 57.042 58.100 0.099 0.000 1.430 32 Y CB -0.139 38.409 38.460 0.146 0.000 1.311 32 Y HN 0.453 nan 8.280 nan 0.000 0.575 33 P HA -0.168 nan 4.420 nan 0.000 0.216 33 P C 1.077 178.461 177.300 0.140 0.000 1.153 33 P CA 1.830 65.013 63.100 0.139 0.000 0.858 33 P CB 0.398 32.143 31.700 0.075 0.000 0.789 34 D N -2.049 118.451 120.400 0.166 0.000 2.149 34 D HA -0.204 4.437 4.640 0.001 0.000 0.198 34 D C 1.905 178.284 176.300 0.131 0.000 0.990 34 D CA 1.093 55.169 54.000 0.126 0.000 0.839 34 D CB -0.735 40.156 40.800 0.152 0.000 0.948 34 D HN 0.320 nan 8.370 nan 0.000 0.460 35 H N 0.798 119.966 119.070 0.164 0.000 2.357 35 H HA -0.026 4.530 4.556 0.001 0.000 0.301 35 H C 2.374 177.753 175.328 0.086 0.000 1.082 35 H CA 0.843 57.004 56.048 0.189 0.000 1.342 35 H CB -0.138 29.755 29.762 0.218 0.000 1.389 35 H HN 0.139 nan 8.280 nan 0.000 0.511 36 I N 0.168 120.871 120.570 0.222 0.000 2.286 36 I HA -0.239 3.932 4.170 0.001 0.000 0.248 36 I C 2.421 178.503 176.117 -0.059 0.000 1.115 36 I CA 1.424 62.785 61.300 0.101 0.000 1.392 36 I CB -0.195 37.862 38.000 0.094 0.000 1.065 36 I HN 0.218 nan 8.210 nan 0.000 0.418 37 T N 0.171 114.673 114.554 -0.086 0.000 2.812 37 T HA -0.108 4.243 4.350 0.001 0.000 0.264 37 T C 1.934 176.424 174.700 -0.349 0.000 1.042 37 T CA 1.125 63.124 62.100 -0.169 0.000 1.140 37 T CB 0.018 68.849 68.868 -0.062 0.000 0.870 37 T HN 0.266 nan 8.240 nan 0.000 0.445 38 K N -0.210 119.934 120.400 -0.427 0.000 2.116 38 K HA 0.034 4.355 4.320 0.001 0.000 0.203 38 K C 1.327 177.333 176.600 -0.990 0.000 1.052 38 K CA 1.135 56.958 56.287 -0.773 0.000 0.952 38 K CB 0.033 31.855 32.500 -1.130 0.000 0.729 38 K HN 0.446 nan 8.250 nan 0.000 0.446 39 Y N -0.415 119.652 120.300 -0.389 0.000 2.481 39 Y HA 0.264 4.815 4.550 0.001 0.000 0.247 39 Y C 0.621 176.357 175.900 -0.274 0.000 1.151 39 Y CA -0.162 57.692 58.100 -0.410 0.000 1.238 39 Y CB 1.549 39.561 38.460 -0.746 0.000 1.179 39 Y HN 0.101 nan 8.280 nan 0.000 0.524 40 G N 1.583 110.284 108.800 -0.165 0.000 2.629 40 G HA2 -0.121 3.840 3.960 0.001 0.000 0.686 40 G HA3 -0.121 3.840 3.960 0.001 0.000 0.686 40 G C -0.828 174.047 174.900 -0.041 0.000 1.232 40 G CA -0.814 44.208 45.100 -0.131 0.000 0.803 40 G HN 0.241 nan 8.290 nan 0.000 0.638 41 K N -1.360 119.016 120.400 -0.040 0.000 2.240 41 K HA 0.700 5.021 4.320 0.001 0.000 0.237 41 K C 0.931 177.575 176.600 0.073 0.000 1.027 41 K CA -0.256 56.040 56.287 0.014 0.000 0.937 41 K CB 0.862 33.360 32.500 -0.003 0.000 1.171 41 K HN 1.657 nan 8.250 nan 0.000 0.479 42 C N -0.108 119.268 119.300 0.126 0.000 4.365 42 C HA -0.097 4.364 4.460 0.001 0.000 0.299 42 C C 0.849 176.214 174.990 0.625 0.000 1.409 42 C CA 0.447 59.693 59.018 0.380 0.000 2.007 42 C CB -2.615 25.378 27.740 0.422 0.000 1.264 42 C HN 0.949 nan 8.230 nan 0.000 0.777 43 G N 0.768 109.867 108.800 0.499 0.000 2.370 43 G HA2 0.527 4.488 3.960 0.001 0.000 0.272 43 G HA3 0.527 4.488 3.960 0.001 0.000 0.272 43 G C -0.068 175.161 174.900 0.549 0.000 1.208 43 G CA 0.170 45.490 45.100 0.366 0.000 0.856 43 G HN 1.073 nan 8.290 nan 0.000 0.500 44 W N 0.404 121.854 121.300 0.250 0.000 3.075 44 W HA 0.760 5.420 4.660 0.001 0.000 0.334 44 W C -0.998 175.517 176.519 -0.006 0.000 1.243 44 W CA -1.502 55.839 57.345 -0.006 0.000 1.170 44 W CB 1.515 30.657 29.460 -0.530 0.000 1.452 44 W HN 0.903 nan 8.180 nan 0.000 0.572 45 A N 1.318 124.340 122.820 0.337 0.000 2.515 45 A HA 0.605 4.925 4.320 0.001 0.000 0.298 45 A C -1.761 175.993 177.584 0.282 0.000 1.059 45 A CA -0.655 51.483 52.037 0.169 0.000 0.698 45 A CB 2.424 21.409 19.000 -0.025 0.000 1.289 45 A HN 0.622 nan 8.150 nan 0.000 0.404 46 E N 0.282 120.572 120.200 0.150 0.000 2.171 46 E HA 0.608 4.959 4.350 0.001 0.000 0.271 46 E C -1.965 174.600 176.600 -0.058 0.000 0.916 46 E CA -0.205 56.288 56.400 0.154 0.000 0.774 46 E CB 0.931 30.735 29.700 0.173 0.000 1.128 46 E HN 0.489 nan 8.360 nan 0.000 0.403 47 Y N 1.993 122.315 120.300 0.036 0.000 2.328 47 Y HA 0.388 4.939 4.550 0.001 0.000 0.337 47 Y C -0.227 175.679 175.900 0.011 0.000 0.966 47 Y CA -0.610 57.460 58.100 -0.050 0.000 1.136 47 Y CB 2.234 40.578 38.460 -0.193 0.000 1.170 47 Y HN 0.333 nan 8.280 nan 0.000 0.470 48 T N 6.447 121.059 114.554 0.098 0.000 2.815 48 T HA 0.336 4.687 4.350 0.001 0.000 0.289 48 T C -2.811 171.943 174.700 0.090 0.000 1.000 48 T CA -1.833 60.321 62.100 0.090 0.000 0.958 48 T CB 1.198 70.088 68.868 0.036 0.000 0.944 48 T HN 0.202 nan 8.240 nan 0.000 0.442 49 P HA 0.245 nan 4.420 nan 0.000 0.267 49 P C -0.467 176.887 177.300 0.090 0.000 1.205 49 P CA -0.100 63.067 63.100 0.112 0.000 0.765 49 P CB 0.549 32.307 31.700 0.097 0.000 0.828 50 E N 2.501 122.763 120.200 0.103 0.000 2.731 50 E HA 0.397 4.747 4.350 0.001 0.000 0.248 50 E C 0.686 177.349 176.600 0.105 0.000 1.084 50 E CA -0.458 55.991 56.400 0.081 0.000 0.776 50 E CB 0.804 30.538 29.700 0.055 0.000 1.404 50 E HN 0.667 nan 8.360 nan 0.000 0.395 51 G N 3.110 111.974 108.800 0.107 0.000 2.591 51 G HA2 -0.421 3.539 3.960 0.001 0.000 0.298 51 G HA3 -0.421 3.539 3.960 0.001 0.000 0.298 51 G C 0.846 175.848 174.900 0.170 0.000 1.195 51 G CA 0.544 45.715 45.100 0.119 0.000 0.989 51 G HN 0.489 nan 8.290 nan 0.000 0.551 52 K N 1.219 121.730 120.400 0.184 0.000 2.305 52 K HA 0.203 4.524 4.320 0.001 0.000 0.199 52 K C 1.689 178.466 176.600 0.295 0.000 1.047 52 K CA 0.998 57.424 56.287 0.231 0.000 0.976 52 K CB -0.017 32.605 32.500 0.203 0.000 0.765 52 K HN 0.648 nan 8.250 nan 0.000 0.474 53 S N -0.148 115.665 115.700 0.189 0.000 2.713 53 S HA 0.479 4.949 4.470 0.001 0.000 0.283 53 S C -0.068 174.626 174.600 0.157 0.000 1.161 53 S CA -0.962 57.216 58.200 -0.037 0.000 0.999 53 S CB 1.986 64.954 63.200 -0.386 0.000 1.039 53 S HN -0.153 nan 8.310 nan 0.000 0.548 54 V N 1.269 121.290 119.914 0.178 0.000 2.540 54 V HA 0.517 4.638 4.120 0.001 0.000 0.302 54 V C -0.117 176.008 176.094 0.052 0.000 1.035 54 V CA -0.851 61.560 62.300 0.184 0.000 0.873 54 V CB 1.714 33.725 31.823 0.313 0.000 0.992 54 V HN 0.997 nan 8.190 nan 0.000 0.428 55 K N 3.156 123.559 120.400 0.005 0.000 2.172 55 K HA 0.692 5.013 4.320 0.001 0.000 0.276 55 K C -1.244 175.253 176.600 -0.171 0.000 1.013 55 K CA -0.373 55.870 56.287 -0.073 0.000 0.913 55 K CB 1.538 34.008 32.500 -0.050 0.000 1.055 55 K HN 0.485 nan 8.250 nan 0.000 0.461 56 V N 3.084 122.839 119.914 -0.265 0.000 2.409 56 V HA 0.319 4.440 4.120 0.001 0.000 0.291 56 V C -0.884 175.029 176.094 -0.303 0.000 1.020 56 V CA -0.825 61.199 62.300 -0.461 0.000 0.848 56 V CB 1.630 33.115 31.823 -0.564 0.000 0.990 56 V HN 0.797 nan 8.190 nan 0.000 0.430 57 S N 5.137 120.676 115.700 -0.268 0.000 2.498 57 S HA 0.693 5.163 4.470 0.001 0.000 0.317 57 S C -0.386 174.146 174.600 -0.113 0.000 1.090 57 S CA -0.714 57.398 58.200 -0.146 0.000 1.089 57 S CB 1.430 64.562 63.200 -0.114 0.000 0.997 57 S HN 0.757 nan 8.310 nan 0.000 0.470 58 R N 2.134 122.593 120.500 -0.069 0.000 2.621 58 R HA 0.476 4.817 4.340 0.001 0.000 0.292 58 R C -1.906 174.261 176.300 -0.221 0.000 0.969 58 R CA -0.695 55.301 56.100 -0.173 0.000 0.887 58 R CB 1.284 31.504 30.300 -0.134 0.000 1.180 58 R HN 0.703 nan 8.270 nan 0.000 0.450 59 Y N 3.010 122.820 120.300 -0.816 0.000 2.387 59 Y HA 0.583 5.133 4.550 0.001 0.000 0.336 59 Y C -1.038 174.497 175.900 -0.609 0.000 1.067 59 Y CA 0.090 57.590 58.100 -1.000 0.000 1.114 59 Y CB 1.594 39.054 38.460 -1.667 0.000 1.208 59 Y HN 0.807 nan 8.280 nan 0.000 0.458 60 S N 3.006 118.039 115.700 -1.111 0.000 2.636 60 S HA 0.638 5.109 4.470 0.001 0.000 0.266 60 S C -2.249 171.943 174.600 -0.681 0.000 1.147 60 S CA -1.040 56.748 58.200 -0.688 0.000 0.815 60 S CB 1.078 64.120 63.200 -0.264 0.000 1.119 60 S HN 0.566 nan 8.310 nan 0.000 0.470 61 V N 1.655 121.369 119.914 -0.334 0.000 2.334 61 V HA 0.524 4.645 4.120 0.001 0.000 0.281 61 V C -0.767 175.256 176.094 -0.120 0.000 1.016 61 V CA -0.414 61.763 62.300 -0.205 0.000 0.832 61 V CB 0.590 32.350 31.823 -0.105 0.000 0.999 61 V HN 0.768 nan 8.190 nan 0.000 0.439 62 I N 4.801 125.349 120.570 -0.037 0.000 2.389 62 I HA 0.498 4.669 4.170 0.001 0.000 0.288 62 I C 0.386 176.477 176.117 -0.043 0.000 0.999 62 I CA -0.694 60.533 61.300 -0.122 0.000 1.129 62 I CB 1.060 38.989 38.000 -0.118 0.000 1.288 62 I HN 0.688 nan 8.210 nan 0.000 0.444 63 H N 4.599 123.674 119.070 0.008 0.000 2.655 63 H HA -0.202 4.355 4.556 0.001 0.000 0.313 63 H C 1.341 176.674 175.328 0.008 0.000 1.141 63 H CA 0.944 56.995 56.048 0.005 0.000 1.138 63 H CB -1.345 28.420 29.762 0.005 0.000 1.446 63 H HN 1.161 nan 8.280 nan 0.000 0.415 64 G N -0.464 108.368 108.800 0.052 0.000 2.179 64 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 64 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 64 G C 0.281 175.168 174.900 -0.021 0.000 0.977 64 G CA 0.812 45.923 45.100 0.019 0.000 0.641 64 G HN 0.732 nan 8.290 nan 0.000 0.533 65 K N 1.157 121.531 120.400 -0.043 0.000 2.259 65 K HA 0.566 4.887 4.320 0.001 0.000 0.252 65 K C 0.350 176.721 176.600 -0.382 0.000 0.936 65 K CA -0.768 55.393 56.287 -0.210 0.000 0.810 65 K CB 1.002 33.338 32.500 -0.272 0.000 1.143 65 K HN 0.370 nan 8.250 nan 0.000 0.427 66 E N 2.716 122.659 120.200 -0.428 0.000 2.331 66 E HA 0.203 4.553 4.350 0.001 0.000 0.272 66 E C -1.027 175.167 176.600 -0.677 0.000 1.036 66 E CA -0.427 55.686 56.400 -0.479 0.000 0.864 66 E CB 0.661 30.221 29.700 -0.235 0.000 1.035 66 E HN 0.384 nan 8.360 nan 0.000 0.408 67 Y N 0.519 120.536 120.300 -0.472 0.000 2.562 67 Y HA 0.407 4.958 4.550 0.001 0.000 0.345 67 Y C -0.975 174.647 175.900 -0.463 0.000 1.045 67 Y CA -0.996 56.910 58.100 -0.325 0.000 1.028 67 Y CB 1.741 40.054 38.460 -0.245 0.000 1.297 67 Y HN 0.460 nan 8.280 nan 0.000 0.463 68 F N 1.540 121.499 119.950 0.016 0.000 2.469 68 F HA 0.600 5.128 4.527 0.002 0.000 0.332 68 F C 0.200 175.933 175.800 -0.112 0.000 1.103 68 F CA -0.509 57.450 58.000 -0.068 0.000 0.979 68 F CB 1.856 40.836 39.000 -0.034 0.000 1.137 68 F HN 0.461 nan 8.300 nan 0.000 0.463 69 S N 1.978 117.697 115.700 0.032 0.000 2.648 69 S HA 0.764 5.234 4.470 0.001 0.000 0.305 69 S C -1.119 173.402 174.600 -0.131 0.000 1.094 69 S CA -0.841 57.265 58.200 -0.157 0.000 0.983 69 S CB 2.158 65.121 63.200 -0.395 0.000 1.101 69 S HN 0.688 nan 8.310 nan 0.000 0.514 70 E N -0.146 119.941 120.200 -0.189 0.000 2.343 70 E HA 0.759 5.110 4.350 0.001 0.000 0.270 70 E C -0.413 176.096 176.600 -0.151 0.000 0.895 70 E CA -1.467 54.843 56.400 -0.149 0.000 0.767 70 E CB 1.819 31.450 29.700 -0.115 0.000 1.248 70 E HN 0.954 nan 8.360 nan 0.000 0.440 71 G N 0.538 109.257 108.800 -0.135 0.000 2.608 71 G HA2 0.532 4.493 3.960 0.001 0.000 0.291 71 G HA3 0.532 4.493 3.960 0.001 0.000 0.291 71 G C -1.339 173.494 174.900 -0.113 0.000 1.425 71 G CA -0.609 44.429 45.100 -0.103 0.000 0.787 71 G HN 0.416 nan 8.290 nan 0.000 0.484 72 T N -0.033 114.492 114.554 -0.048 0.000 2.863 72 T HA 0.751 5.102 4.350 0.001 0.000 0.285 72 T C -0.207 174.493 174.700 -0.000 0.000 1.009 72 T CA 0.021 62.095 62.100 -0.042 0.000 0.989 72 T CB 1.676 70.568 68.868 0.041 0.000 1.004 72 T HN 1.208 nan 8.240 nan 0.000 0.455 73 A N 2.708 125.524 122.820 -0.007 0.000 2.342 73 A HA 0.864 5.184 4.320 0.001 0.000 0.323 73 A C -1.703 176.048 177.584 0.280 0.000 1.125 73 A CA -0.617 51.614 52.037 0.322 0.000 0.785 73 A CB 0.833 20.157 19.000 0.539 0.000 1.221 73 A HN 0.838 nan 8.150 nan 0.000 0.463 74 Y N 1.123 121.740 120.300 0.528 0.000 2.553 74 Y HA 0.528 5.078 4.550 0.000 0.000 0.347 74 Y C -2.409 173.429 175.900 -0.102 0.000 1.019 74 Y CA -2.159 56.042 58.100 0.168 0.000 1.032 74 Y CB 2.599 41.100 38.460 0.068 0.000 1.284 74 Y HN 0.483 nan 8.280 nan 0.000 0.466 75 P HA 0.196 nan 4.420 nan 0.000 0.277 75 P C -1.090 176.094 177.300 -0.193 0.000 1.240 75 P CA -0.315 62.521 63.100 -0.440 0.000 0.798 75 P CB 1.059 32.343 31.700 -0.694 0.000 0.979 76 V N 2.706 122.526 119.914 -0.157 0.000 2.370 76 V HA 0.590 4.711 4.120 0.001 0.000 0.283 76 V C 1.003 177.022 176.094 -0.124 0.000 1.023 76 V CA 0.746 62.980 62.300 -0.111 0.000 0.857 76 V CB 0.161 31.944 31.823 -0.068 0.000 0.985 76 V HN 1.047 nan 8.190 nan 0.000 0.443 77 G N 5.093 113.823 108.800 -0.117 0.000 2.547 77 G HA2 -0.250 3.711 3.960 0.001 0.000 0.271 77 G HA3 -0.250 3.711 3.960 0.001 0.000 0.271 77 G C -0.108 174.725 174.900 -0.111 0.000 1.209 77 G CA 0.270 45.310 45.100 -0.100 0.000 0.959 77 G HN 0.861 nan 8.290 nan 0.000 0.563 78 D N 0.887 121.235 120.400 -0.086 0.000 2.382 78 D HA 0.410 5.050 4.640 0.001 0.000 0.259 78 D C 2.053 178.303 176.300 -0.083 0.000 1.224 78 D CA 0.955 54.910 54.000 -0.074 0.000 0.894 78 D CB 0.850 41.623 40.800 -0.046 0.000 1.127 78 D HN 0.847 nan 8.370 nan 0.000 0.487 79 S N 3.919 119.558 115.700 -0.102 0.000 2.420 79 S HA -0.247 4.224 4.470 0.001 0.000 0.237 79 S C 1.707 176.359 174.600 0.086 0.000 1.023 79 S CA 0.920 59.070 58.200 -0.083 0.000 0.991 79 S CB -0.187 62.925 63.200 -0.147 0.000 0.792 79 S HN 0.592 nan 8.310 nan 0.000 0.488 80 K N 0.674 121.114 120.400 0.066 0.000 2.280 80 K HA 0.122 4.443 4.320 0.001 0.000 0.202 80 K C 1.807 178.464 176.600 0.095 0.000 1.047 80 K CA 1.063 57.414 56.287 0.107 0.000 0.942 80 K CB -0.254 32.276 32.500 0.049 0.000 0.739 80 K HN 0.506 nan 8.250 nan 0.000 0.457 81 I N 0.134 120.713 120.570 0.016 0.000 3.291 81 I HA -0.052 4.118 4.170 0.001 0.000 0.279 81 I C 0.443 176.497 176.117 -0.105 0.000 1.294 81 I CA 0.833 62.114 61.300 -0.032 0.000 1.428 81 I CB -0.240 37.728 38.000 -0.054 0.000 1.070 81 I HN 0.421 nan 8.210 nan 0.000 0.478 82 G N 2.661 111.358 108.800 -0.172 0.000 2.249 82 G HA2 -0.339 3.621 3.960 0.001 0.000 0.273 82 G HA3 -0.339 3.621 3.960 0.001 0.000 0.273 82 G C 0.251 174.878 174.900 -0.455 0.000 1.036 82 G CA 0.484 45.284 45.100 -0.500 0.000 0.824 82 G HN 0.534 nan 8.290 nan 0.000 0.504 83 K N 0.110 120.307 120.400 -0.339 0.000 2.293 83 K HA 0.709 5.029 4.320 0.001 0.000 0.267 83 K C -0.040 176.349 176.600 -0.353 0.000 1.010 83 K CA -0.890 55.212 56.287 -0.309 0.000 0.875 83 K CB 0.528 32.924 32.500 -0.173 0.000 1.106 83 K HN 0.219 nan 8.250 nan 0.000 0.450 84 I N 4.608 124.859 120.570 -0.532 0.000 2.498 84 I HA 0.226 4.397 4.170 0.001 0.000 0.290 84 I C -1.026 174.969 176.117 -0.204 0.000 1.032 84 I CA -1.295 59.746 61.300 -0.432 0.000 1.073 84 I CB 1.579 39.108 38.000 -0.785 0.000 1.251 84 I HN 0.608 nan 8.210 nan 0.000 0.426 85 Y N 6.116 126.434 120.300 0.030 0.000 2.323 85 Y HA 0.453 5.004 4.550 0.001 0.000 0.331 85 Y C -0.875 175.305 175.900 0.466 0.000 1.092 85 Y CA -0.078 58.141 58.100 0.197 0.000 1.150 85 Y CB 0.727 39.305 38.460 0.197 0.000 1.200 85 Y HN 0.489 nan 8.280 nan 0.000 0.472 86 H N 3.250 122.053 119.070 -0.445 0.000 2.637 86 H HA 0.415 4.972 4.556 0.002 0.000 0.363 86 H C -0.679 174.257 175.328 -0.654 0.000 1.131 86 H CA -1.003 54.862 56.048 -0.305 0.000 1.183 86 H CB 1.942 31.725 29.762 0.034 0.000 1.637 86 H HN 0.787 nan 8.280 nan 0.000 0.531 87 S N 1.966 117.534 115.700 -0.219 0.000 2.713 87 S HA 0.350 4.821 4.470 0.001 0.000 0.283 87 S C -0.983 173.649 174.600 0.054 0.000 1.161 87 S CA -0.672 57.490 58.200 -0.063 0.000 0.999 87 S CB 1.798 65.067 63.200 0.115 0.000 1.039 87 S HN 0.634 nan 8.310 nan 0.000 0.548 88 Y N 0.153 120.396 120.300 -0.095 0.000 2.287 88 Y HA 0.407 4.958 4.550 0.002 0.000 0.325 88 Y C -1.232 174.616 175.900 -0.087 0.000 1.139 88 Y CA -0.318 57.711 58.100 -0.117 0.000 1.167 88 Y CB 1.253 39.612 38.460 -0.168 0.000 1.158 88 Y HN 0.827 nan 8.280 nan 0.000 0.434 89 T N 7.885 122.189 114.554 -0.416 0.000 2.786 89 T HA 0.659 5.009 4.350 0.001 0.000 0.283 89 T C -1.198 173.231 174.700 -0.451 0.000 0.992 89 T CA -0.381 61.519 62.100 -0.333 0.000 0.954 89 T CB 0.723 69.490 68.868 -0.169 0.000 0.934 89 T HN 0.624 nan 8.240 nan 0.000 0.440 90 I N 1.232 121.554 120.570 -0.414 0.000 2.692 90 I HA 0.530 4.701 4.170 0.001 0.000 0.293 90 I C 0.543 176.517 176.117 -0.238 0.000 1.200 90 I CA -0.198 60.881 61.300 -0.369 0.000 1.036 90 I CB 1.476 39.152 38.000 -0.540 0.000 1.258 90 I HN 0.791 nan 8.210 nan 0.000 0.421 91 G N 4.715 113.423 108.800 -0.154 0.000 2.356 91 G HA2 -0.107 3.854 3.960 0.001 0.000 0.296 91 G HA3 -0.107 3.854 3.960 0.001 0.000 0.296 91 G C 1.024 175.885 174.900 -0.066 0.000 1.022 91 G CA 0.624 45.675 45.100 -0.082 0.000 0.961 91 G HN 2.128 nan 8.290 nan 0.000 0.510 92 G N -3.277 105.483 108.800 -0.066 0.000 2.166 92 G HA2 -0.025 3.935 3.960 0.001 0.000 0.260 92 G HA3 -0.025 3.935 3.960 0.001 0.000 0.260 92 G C 0.327 175.197 174.900 -0.049 0.000 0.986 92 G CA 0.717 45.788 45.100 -0.048 0.000 0.683 92 G HN 1.707 nan 8.290 nan 0.000 0.527 93 V N 0.669 120.540 119.914 -0.072 0.000 2.448 93 V HA 0.674 4.795 4.120 0.001 0.000 0.295 93 V C 0.374 176.429 176.094 -0.064 0.000 1.025 93 V CA -0.314 61.954 62.300 -0.053 0.000 0.859 93 V CB 1.922 33.715 31.823 -0.049 0.000 0.988 93 V HN 0.239 nan 8.190 nan 0.000 0.431 94 T N 5.247 119.785 114.554 -0.027 0.000 2.829 94 T HA 0.580 4.931 4.350 0.001 0.000 0.282 94 T C -0.431 174.289 174.700 0.034 0.000 0.990 94 T CA -0.392 61.701 62.100 -0.011 0.000 1.028 94 T CB 1.349 70.222 68.868 0.009 0.000 0.951 94 T HN 0.719 nan 8.240 nan 0.000 0.460 95 Q N 1.279 121.119 119.800 0.067 0.000 2.458 95 Q HA 0.631 4.971 4.340 0.001 0.000 0.282 95 Q C -0.777 175.265 176.000 0.070 0.000 1.106 95 Q CA -1.079 54.773 55.803 0.083 0.000 0.814 95 Q CB 2.453 31.257 28.738 0.111 0.000 1.425 95 Q HN 0.785 nan 8.270 nan 0.000 0.437 96 E N -0.751 119.477 120.200 0.048 0.000 2.413 96 E HA 0.852 5.202 4.350 0.001 0.000 0.277 96 E C -0.957 175.633 176.600 -0.016 0.000 0.958 96 E CA -1.214 55.178 56.400 -0.015 0.000 0.779 96 E CB 2.144 31.919 29.700 0.125 0.000 1.278 96 E HN 0.673 nan 8.360 nan 0.000 0.456 97 G N -0.143 108.594 108.800 -0.106 0.000 2.451 97 G HA2 0.441 4.402 3.960 0.001 0.000 0.292 97 G HA3 0.441 4.402 3.960 0.001 0.000 0.292 97 G C -1.690 173.277 174.900 0.111 0.000 1.427 97 G CA -0.550 44.589 45.100 0.064 0.000 0.792 97 G HN 0.408 nan 8.290 nan 0.000 0.498 98 V N 0.724 120.801 119.914 0.271 0.000 2.495 98 V HA 0.786 4.906 4.120 0.001 0.000 0.298 98 V C -0.374 175.934 176.094 0.356 0.000 1.031 98 V CA -0.567 61.871 62.300 0.229 0.000 0.871 98 V CB 0.839 32.766 31.823 0.172 0.000 0.988 98 V HN 0.891 nan 8.190 nan 0.000 0.432 99 F N 2.472 122.514 119.950 0.154 0.000 2.654 99 F HA 0.743 5.271 4.527 0.001 0.000 0.334 99 F C -0.437 175.385 175.800 0.037 0.000 1.078 99 F CA -1.027 57.086 58.000 0.189 0.000 0.986 99 F CB 1.714 40.882 39.000 0.281 0.000 1.362 99 F HN 0.301 nan 8.300 nan 0.000 0.498 100 N N 0.515 119.309 118.700 0.157 0.000 2.269 100 N HA 0.432 5.172 4.740 0.001 0.000 0.304 100 N C -1.630 173.866 175.510 -0.022 0.000 1.072 100 N CA -0.550 52.468 53.050 -0.053 0.000 0.802 100 N CB 2.790 41.292 38.487 0.025 0.000 1.348 100 N HN 0.463 nan 8.380 nan 0.000 0.484 101 V N 3.141 122.935 119.914 -0.200 0.000 2.432 101 V HA 0.171 4.291 4.120 0.001 0.000 0.271 101 V C 1.590 177.583 176.094 -0.169 0.000 1.046 101 V CA -0.136 62.043 62.300 -0.202 0.000 0.945 101 V CB 0.827 32.422 31.823 -0.380 0.000 0.992 101 V HN 0.585 nan 8.190 nan 0.000 0.471 102 L N 3.231 124.339 121.223 -0.191 0.000 2.249 102 L HA 0.226 4.566 4.340 0.001 0.000 0.207 102 L C 0.968 177.626 176.870 -0.354 0.000 1.090 102 L CA 0.839 55.542 54.840 -0.228 0.000 0.802 102 L CB 0.322 42.230 42.059 -0.252 0.000 0.947 102 L HN 0.676 nan 8.230 nan 0.000 0.453 103 S N -1.576 113.914 115.700 -0.351 0.000 2.535 103 S HA 0.548 5.019 4.470 0.001 0.000 0.272 103 S C -0.903 173.586 174.600 -0.185 0.000 1.149 103 S CA -0.388 57.630 58.200 -0.304 0.000 0.888 103 S CB 2.002 64.843 63.200 -0.600 0.000 1.110 103 S HN 0.058 nan 8.310 nan 0.000 0.463 104 T N 1.149 115.559 114.554 -0.241 0.000 2.830 104 T HA 0.424 4.775 4.350 0.001 0.000 0.322 104 T C -1.311 173.118 174.700 -0.451 0.000 1.501 104 T CA -0.361 61.381 62.100 -0.597 0.000 1.036 104 T CB 1.308 70.064 68.868 -0.187 0.000 1.379 104 T HN 0.695 nan 8.240 nan 0.000 0.493 105 D N 1.689 121.742 120.400 -0.577 0.000 2.363 105 D HA 0.178 4.819 4.640 0.001 0.000 0.214 105 D C 0.493 176.734 176.300 -0.099 0.000 1.093 105 D CA -0.230 53.681 54.000 -0.149 0.000 0.837 105 D CB -0.199 40.636 40.800 0.059 0.000 0.948 105 D HN 0.541 nan 8.370 nan 0.000 0.507 106 N N 0.483 119.096 118.700 -0.146 0.000 2.725 106 N HA -0.206 4.535 4.740 0.001 0.000 0.249 106 N C 0.396 175.888 175.510 -0.031 0.000 1.103 106 N CA 1.515 54.498 53.050 -0.112 0.000 0.707 106 N CB -0.805 37.615 38.487 -0.112 0.000 1.043 106 N HN 0.721 nan 8.380 nan 0.000 0.553 107 K N -3.445 116.964 120.400 0.016 0.000 3.080 107 K HA 0.225 4.546 4.320 0.001 0.000 0.200 107 K C 0.855 177.493 176.600 0.063 0.000 1.741 107 K CA -0.444 55.868 56.287 0.043 0.000 1.386 107 K CB 0.207 32.726 32.500 0.032 0.000 2.059 107 K HN -0.116 nan 8.250 nan 0.000 0.612 108 N N -0.046 118.728 118.700 0.122 0.000 2.397 108 N HA 0.133 4.873 4.740 0.001 0.000 0.190 108 N C -0.467 175.259 175.510 0.360 0.000 1.099 108 N CA 0.465 53.614 53.050 0.164 0.000 0.876 108 N CB 0.723 39.341 38.487 0.218 0.000 1.143 108 N HN 0.311 nan 8.380 nan 0.000 0.468 109 Y N -0.974 119.515 120.300 0.314 0.000 2.609 109 Y HA 0.702 5.253 4.550 0.001 0.000 0.336 109 Y C -1.785 174.276 175.900 0.268 0.000 1.129 109 Y CA -1.245 57.065 58.100 0.350 0.000 1.040 109 Y CB 0.981 39.565 38.460 0.206 0.000 1.310 109 Y HN -0.266 nan 8.280 nan 0.000 0.460 110 I N 3.679 124.397 120.570 0.247 0.000 2.656 110 I HA 0.447 4.617 4.170 0.001 0.000 0.292 110 I C -1.179 174.994 176.117 0.094 0.000 1.144 110 I CA -0.863 60.456 61.300 0.032 0.000 1.038 110 I CB 2.471 40.450 38.000 -0.034 0.000 1.244 110 I HN 0.600 nan 8.210 nan 0.000 0.420 111 I N 4.290 124.848 120.570 -0.019 0.000 2.362 111 I HA 0.485 4.656 4.170 0.001 0.000 0.289 111 I C 0.442 176.330 176.117 -0.381 0.000 0.994 111 I CA -0.347 60.849 61.300 -0.173 0.000 1.158 111 I CB 1.802 39.709 38.000 -0.153 0.000 1.315 111 I HN 0.644 nan 8.210 nan 0.000 0.451 112 G N 4.949 113.241 108.800 -0.846 0.000 2.410 112 G HA2 0.531 4.491 3.960 0.001 0.000 0.330 112 G HA3 0.531 4.491 3.960 0.001 0.000 0.330 112 G C -1.927 172.241 174.900 -1.221 0.000 1.142 112 G CA -0.276 44.132 45.100 -1.154 0.000 0.902 112 G HN 0.488 nan 8.290 nan 0.000 0.491 113 Y N 0.859 120.713 120.300 -0.744 0.000 2.504 113 Y HA 0.700 5.251 4.550 0.001 0.000 0.344 113 Y C -1.948 173.984 175.900 0.053 0.000 1.023 113 Y CA -1.876 56.001 58.100 -0.372 0.000 1.020 113 Y CB 2.288 40.633 38.460 -0.193 0.000 1.282 113 Y HN 0.567 nan 8.280 nan 0.000 0.454 114 F N 5.809 125.406 119.950 -0.589 0.000 2.569 114 F HA 0.664 5.192 4.527 0.001 0.000 0.312 114 F C -1.726 173.707 175.800 -0.610 0.000 1.109 114 F CA -0.925 56.874 58.000 -0.335 0.000 0.919 114 F CB 1.377 40.423 39.000 0.076 0.000 1.211 114 F HN 0.807 nan 8.300 nan 0.000 0.446 115 c N 4.883 122.790 118.600 -1.155 0.000 2.535 115 c HA 0.871 5.442 4.570 0.001 0.000 0.319 115 c C -1.107 172.551 174.090 -0.720 0.000 1.171 115 c CA -0.070 55.837 56.329 -0.703 0.000 1.394 115 c CB 0.627 42.891 42.510 -0.410 0.000 1.990 115 c HN 0.981 nan 8.230 nan 0.000 0.466 116 S N 4.488 120.000 115.700 -0.313 0.000 2.568 116 S HA 0.683 5.154 4.470 0.001 0.000 0.293 116 S C -0.557 174.104 174.600 0.102 0.000 1.089 116 S CA -0.551 57.591 58.200 -0.098 0.000 0.945 116 S CB 0.634 63.887 63.200 0.088 0.000 1.077 116 S HN 0.855 nan 8.310 nan 0.000 0.485 124 H N -1.697 117.409 119.070 0.060 0.000 3.081 124 H HA 0.567 5.124 4.556 0.001 0.000 0.322 124 H C -1.932 173.438 175.328 0.069 0.000 1.266 124 H CA -0.905 55.176 56.048 0.054 0.000 1.279 124 H CB 1.308 31.074 29.762 0.007 0.000 1.954 124 H HN 0.758 nan 8.280 nan 0.000 0.530 125 M N 2.879 122.612 119.600 0.222 0.000 2.311 125 M HA 0.313 4.793 4.480 0.001 0.000 0.325 125 M C -1.644 174.810 176.300 0.256 0.000 1.061 125 M CA -0.473 54.942 55.300 0.192 0.000 0.957 125 M CB 1.692 34.391 32.600 0.166 0.000 1.646 125 M HN 0.626 nan 8.290 nan 0.000 0.434 126 D N 4.250 124.833 120.400 0.304 0.000 2.198 126 D HA 0.709 5.349 4.640 0.001 0.000 0.247 126 D C -1.241 175.297 176.300 0.396 0.000 1.010 126 D CA -0.015 54.175 54.000 0.318 0.000 0.880 126 D CB 1.942 43.072 40.800 0.551 0.000 1.209 126 D HN 0.556 nan 8.370 nan 0.000 0.451 127 L N 1.234 122.600 121.223 0.238 0.000 2.455 127 L HA 0.620 4.960 4.340 0.001 0.000 0.264 127 L C -1.071 175.821 176.870 0.036 0.000 0.968 127 L CA -0.887 54.135 54.840 0.303 0.000 0.827 127 L CB 2.316 44.677 42.059 0.503 0.000 1.317 127 L HN 0.020 nan 8.230 nan 0.000 0.407 128 V N 1.342 121.057 119.914 -0.332 0.000 2.841 128 V HA 0.597 4.718 4.120 0.001 0.000 0.310 128 V C -1.519 174.397 176.094 -0.297 0.000 1.090 128 V CA -0.528 61.503 62.300 -0.450 0.000 0.930 128 V CB 2.188 33.536 31.823 -0.792 0.000 1.014 128 V HN 0.843 nan 8.190 nan 0.000 0.425 129 W N 2.651 123.696 121.300 -0.426 0.000 3.127 129 W HA 0.874 5.535 4.660 0.001 0.000 0.330 129 W C -2.011 174.393 176.519 -0.192 0.000 1.187 129 W CA -1.132 55.961 57.345 -0.419 0.000 1.198 129 W CB 1.360 30.415 29.460 -0.675 0.000 1.408 129 W HN 0.322 nan 8.180 nan 0.000 0.529 130 V N 4.039 123.982 119.914 0.048 0.000 2.487 130 V HA 0.486 4.607 4.120 0.001 0.000 0.298 130 V C -0.078 176.174 176.094 0.263 0.000 1.028 130 V CA -0.948 61.404 62.300 0.088 0.000 0.860 130 V CB 1.191 33.049 31.823 0.057 0.000 0.991 130 V HN 0.635 nan 8.190 nan 0.000 0.427 131 L N 3.441 124.858 121.223 0.323 0.000 2.331 131 L HA 0.798 5.139 4.340 0.001 0.000 0.275 131 L C 0.073 177.297 176.870 0.590 0.000 1.022 131 L CA -0.178 54.944 54.840 0.470 0.000 0.812 131 L CB 2.035 44.336 42.059 0.404 0.000 1.257 131 L HN 0.731 nan 8.230 nan 0.000 0.435 132 S N 0.907 116.986 115.700 0.632 0.000 2.564 132 S HA 0.436 4.907 4.470 0.001 0.000 0.274 132 S C 0.435 175.190 174.600 0.259 0.000 1.124 132 S CA -0.778 57.713 58.200 0.484 0.000 0.869 132 S CB 1.973 65.386 63.200 0.355 0.000 1.105 132 S HN 0.673 nan 8.310 nan 0.000 0.472 133 R N 0.993 121.414 120.500 -0.131 0.000 2.236 133 R HA 0.097 4.438 4.340 0.001 0.000 0.208 133 R C 0.486 176.800 176.300 0.023 0.000 1.036 133 R CA 0.678 56.560 56.100 -0.362 0.000 1.001 133 R CB -0.169 29.775 30.300 -0.593 0.000 0.896 133 R HN 0.694 nan 8.270 nan 0.000 0.464 134 S N -0.565 115.173 115.700 0.062 0.000 2.578 134 S HA 0.322 4.793 4.470 0.001 0.000 0.301 134 S C 0.941 175.430 174.600 -0.185 0.000 1.091 134 S CA -0.854 57.315 58.200 -0.051 0.000 1.032 134 S CB 1.806 64.964 63.200 -0.071 0.000 1.064 134 S HN -0.073 nan 8.310 nan 0.000 0.508 135 M N 0.712 119.925 119.600 -0.644 0.000 2.358 135 M HA 0.026 4.507 4.480 0.001 0.000 0.264 135 M C -0.290 175.957 176.300 -0.089 0.000 1.064 135 M CA 0.886 55.749 55.300 -0.728 0.000 1.093 135 M CB -0.289 31.715 32.600 -0.994 0.000 1.401 135 M HN 0.477 nan 8.290 nan 0.000 0.440 136 V N 0.977 120.857 119.914 -0.057 0.000 2.588 136 V HA 0.340 4.461 4.120 0.001 0.000 0.304 136 V C -0.245 175.885 176.094 0.060 0.000 1.042 136 V CA -0.835 61.492 62.300 0.045 0.000 0.877 136 V CB 2.437 34.260 31.823 -0.000 0.000 0.996 136 V HN 0.132 nan 8.190 nan 0.000 0.425 137 L N 5.132 126.419 121.223 0.107 0.000 2.385 137 L HA 0.449 4.789 4.340 0.001 0.000 0.281 137 L C 0.645 177.536 176.870 0.036 0.000 1.106 137 L CA 0.350 55.245 54.840 0.091 0.000 0.856 137 L CB 1.046 43.184 42.059 0.131 0.000 1.186 137 L HN 0.991 nan 8.230 nan 0.000 0.453 138 T N -0.104 114.464 114.554 0.025 0.000 2.888 138 T HA 0.713 5.064 4.350 0.001 0.000 0.288 138 T C 0.803 175.509 174.700 0.011 0.000 1.063 138 T CA -0.005 62.099 62.100 0.006 0.000 1.010 138 T CB 1.982 70.848 68.868 -0.003 0.000 1.214 138 T HN 0.736 nan 8.240 nan 0.000 0.533 139 G N 1.107 109.909 108.800 0.004 0.000 2.684 139 G HA2 -0.387 3.574 3.960 0.001 0.000 0.342 139 G HA3 -0.387 3.574 3.960 0.001 0.000 0.342 139 G C 0.823 175.734 174.900 0.018 0.000 1.316 139 G CA 1.194 46.299 45.100 0.009 0.000 0.994 139 G HN 1.025 nan 8.290 nan 0.000 0.541 140 E N 0.157 120.375 120.200 0.030 0.000 2.086 140 E HA -0.270 4.081 4.350 0.001 0.000 0.205 140 E C 3.074 179.710 176.600 0.060 0.000 1.027 140 E CA 1.966 58.395 56.400 0.048 0.000 0.830 140 E CB -0.441 29.295 29.700 0.060 0.000 0.751 140 E HN 0.692 nan 8.360 nan 0.000 0.456 141 A N 1.099 123.961 122.820 0.070 0.000 1.902 141 A HA -0.249 4.072 4.320 0.001 0.000 0.217 141 A C 2.041 179.579 177.584 -0.076 0.000 1.181 141 A CA 1.875 53.947 52.037 0.059 0.000 0.623 141 A CB -0.419 18.654 19.000 0.120 0.000 0.818 141 A HN 0.120 nan 8.150 nan 0.000 0.443 142 K N -1.124 119.259 120.400 -0.028 0.000 2.057 142 K HA -0.121 4.200 4.320 0.001 0.000 0.207 142 K C 2.053 178.632 176.600 -0.035 0.000 1.049 142 K CA 1.799 58.065 56.287 -0.035 0.000 0.931 142 K CB -0.315 32.176 32.500 -0.015 0.000 0.714 142 K HN 0.422 nan 8.250 nan 0.000 0.440 143 T N 0.554 115.100 114.554 -0.013 0.000 2.746 143 T HA -0.110 4.241 4.350 0.001 0.000 0.267 143 T C 1.761 176.465 174.700 0.008 0.000 1.039 143 T CA 1.276 63.377 62.100 0.002 0.000 1.142 143 T CB -0.249 68.628 68.868 0.016 0.000 0.866 143 T HN 0.420 nan 8.240 nan 0.000 0.444 144 A N 0.860 123.682 122.820 0.004 0.000 1.877 144 A HA -0.051 4.269 4.320 0.001 0.000 0.216 144 A C 2.566 180.139 177.584 -0.017 0.000 1.186 144 A CA 1.388 53.448 52.037 0.038 0.000 0.620 144 A CB -1.022 18.058 19.000 0.134 0.000 0.822 144 A HN 0.351 nan 8.150 nan 0.000 0.443 145 V N 0.218 120.009 119.914 -0.205 0.000 2.343 145 V HA -0.296 3.824 4.120 0.001 0.000 0.247 145 V C 2.427 178.541 176.094 0.034 0.000 1.051 145 V CA 2.392 64.590 62.300 -0.170 0.000 1.036 145 V CB -0.925 30.739 31.823 -0.266 0.000 0.654 145 V HN 0.657 nan 8.190 nan 0.000 0.451 146 E N 0.379 120.591 120.200 0.020 0.000 2.058 146 E HA -0.246 4.105 4.350 0.001 0.000 0.194 146 E C 2.035 178.659 176.600 0.040 0.000 0.997 146 E CA 1.782 58.205 56.400 0.040 0.000 0.801 146 E CB -0.329 29.383 29.700 0.020 0.000 0.746 146 E HN 0.729 nan 8.360 nan 0.000 0.450 147 N N -0.089 118.639 118.700 0.046 0.000 2.120 147 N HA -0.218 4.523 4.740 0.001 0.000 0.188 147 N C 1.799 177.330 175.510 0.036 0.000 1.024 147 N CA 1.031 54.105 53.050 0.040 0.000 0.852 147 N CB -0.259 38.262 38.487 0.055 0.000 1.003 147 N HN 0.158 nan 8.380 nan 0.000 0.424 148 Y N 1.942 122.253 120.300 0.018 0.000 2.114 148 Y HA -0.199 4.352 4.550 0.001 0.000 0.282 148 Y C 1.876 177.784 175.900 0.013 0.000 1.165 148 Y CA 1.441 59.556 58.100 0.024 0.000 1.148 148 Y CB -0.376 38.112 38.460 0.048 0.000 0.972 148 Y HN 0.028 nan 8.280 nan 0.000 0.504 149 L N -0.433 120.730 121.223 -0.101 0.000 2.083 149 L HA -0.236 4.104 4.340 0.001 0.000 0.209 149 L C 2.412 179.177 176.870 -0.174 0.000 1.083 149 L CA 1.455 56.216 54.840 -0.133 0.000 0.752 149 L CB -0.572 41.514 42.059 0.044 0.000 0.899 149 L HN 0.284 nan 8.230 nan 0.000 0.433 150 I N -0.207 120.291 120.570 -0.120 0.000 2.394 150 I HA -0.163 4.008 4.170 0.001 0.000 0.251 150 I C 2.264 178.304 176.117 -0.129 0.000 1.136 150 I CA 1.404 62.650 61.300 -0.090 0.000 1.425 150 I CB -0.537 37.434 38.000 -0.047 0.000 1.079 150 I HN 0.261 nan 8.210 nan 0.000 0.425 151 G N -0.549 108.133 108.800 -0.198 0.000 3.088 151 G HA2 -0.039 3.922 3.960 0.001 0.000 0.217 151 G HA3 -0.039 3.922 3.960 0.001 0.000 0.217 151 G C 0.655 175.385 174.900 -0.283 0.000 1.159 151 G CA -0.072 44.911 45.100 -0.194 0.000 0.760 151 G HN 0.260 nan 8.290 nan 0.000 0.550 152 S N 1.139 116.571 115.700 -0.446 0.000 2.510 152 S HA 0.335 4.806 4.470 0.001 0.000 0.279 152 S C -0.826 173.644 174.600 -0.216 0.000 1.284 152 S CA -1.045 56.863 58.200 -0.487 0.000 1.059 152 S CB 1.535 64.365 63.200 -0.616 0.000 0.901 152 S HN 0.032 nan 8.310 nan 0.000 0.491 153 P HA 0.040 nan 4.420 nan 0.000 0.231 153 P C 0.965 178.222 177.300 -0.072 0.000 1.168 153 P CA 0.506 63.551 63.100 -0.091 0.000 0.779 153 P CB -0.004 31.650 31.700 -0.077 0.000 0.844 154 V N -5.607 114.249 119.914 -0.097 0.000 3.473 154 V HA 0.220 4.340 4.120 0.001 0.000 0.253 154 V C 0.579 176.682 176.094 0.014 0.000 1.340 154 V CA -0.021 62.225 62.300 -0.090 0.000 1.103 154 V CB -0.071 31.567 31.823 -0.307 0.000 0.881 154 V HN -0.275 nan 8.190 nan 0.000 0.451 155 V N 2.953 122.884 119.914 0.028 0.000 2.461 155 V HA 0.357 4.478 4.120 0.001 0.000 0.275 155 V C -0.224 175.973 176.094 0.172 0.000 1.047 155 V CA -0.100 62.298 62.300 0.162 0.000 0.955 155 V CB 1.134 33.046 31.823 0.148 0.000 0.988 155 V HN 0.467 nan 8.190 nan 0.000 0.471 156 D N 3.460 124.025 120.400 0.275 0.000 2.380 156 D HA 0.094 4.734 4.640 0.001 0.000 0.230 156 D C 1.303 177.712 176.300 0.182 0.000 1.154 156 D CA 0.137 54.229 54.000 0.154 0.000 0.859 156 D CB 1.513 42.351 40.800 0.064 0.000 1.045 156 D HN 0.687 nan 8.370 nan 0.000 0.495 157 S N 3.091 118.870 115.700 0.132 0.000 2.419 157 S HA -0.232 4.239 4.470 0.001 0.000 0.233 157 S C 1.426 176.112 174.600 0.144 0.000 1.016 157 S CA 0.942 59.230 58.200 0.146 0.000 0.974 157 S CB -0.080 63.185 63.200 0.109 0.000 0.786 157 S HN 0.585 nan 8.310 nan 0.000 0.492 158 Q N 0.492 120.350 119.800 0.097 0.000 2.378 158 Q HA 0.161 4.502 4.340 0.001 0.000 0.205 158 Q C 2.017 178.057 176.000 0.067 0.000 0.954 158 Q CA 0.785 56.634 55.803 0.076 0.000 0.901 158 Q CB -0.118 28.644 28.738 0.039 0.000 0.981 158 Q HN 0.585 nan 8.270 nan 0.000 0.483 159 K N 0.255 120.688 120.400 0.054 0.000 2.356 159 K HA 0.111 4.432 4.320 0.001 0.000 0.195 159 K C -0.009 176.662 176.600 0.118 0.000 1.037 159 K CA -0.124 56.153 56.287 -0.016 0.000 1.014 159 K CB 0.376 32.696 32.500 -0.300 0.000 0.815 159 K HN 0.097 nan 8.250 nan 0.000 0.507 160 L N 2.025 123.370 121.223 0.203 0.000 2.455 160 L HA 0.053 4.394 4.340 0.001 0.000 0.272 160 L C -0.406 176.503 176.870 0.065 0.000 1.174 160 L CA -0.353 54.565 54.840 0.130 0.000 0.869 160 L CB 1.085 43.132 42.059 -0.019 0.000 1.130 160 L HN -0.171 nan 8.230 nan 0.000 0.474 161 V N 3.959 123.879 119.914 0.011 0.000 2.417 161 V HA 0.288 4.409 4.120 0.001 0.000 0.291 161 V C -0.459 175.602 176.094 -0.056 0.000 1.024 161 V CA -0.621 61.710 62.300 0.051 0.000 0.861 161 V CB 1.296 33.160 31.823 0.068 0.000 0.985 161 V HN 0.352 nan 8.190 nan 0.000 0.436 162 Y N 1.835 122.166 120.300 0.052 0.000 2.310 162 Y HA 0.361 4.912 4.550 0.001 0.000 0.326 162 Y C 1.122 177.009 175.900 -0.022 0.000 1.151 162 Y CA 0.023 58.146 58.100 0.038 0.000 1.195 162 Y CB 1.343 39.828 38.460 0.042 0.000 1.210 162 Y HN 0.569 nan 8.280 nan 0.000 0.483 163 S N 1.569 117.297 115.700 0.046 0.000 2.565 163 S HA 0.052 4.523 4.470 0.001 0.000 0.276 163 S C -0.553 173.887 174.600 -0.265 0.000 1.326 163 S CA -0.578 57.480 58.200 -0.237 0.000 1.045 163 S CB 0.242 63.073 63.200 -0.616 0.000 0.918 163 S HN 0.604 nan 8.310 nan 0.000 0.505 164 D N 1.491 121.719 120.400 -0.287 0.000 2.473 164 D HA 0.257 4.897 4.640 0.001 0.000 0.226 164 D C -0.581 175.606 176.300 -0.188 0.000 1.089 164 D CA -0.511 53.397 54.000 -0.153 0.000 0.883 164 D CB -0.099 40.668 40.800 -0.055 0.000 1.029 164 D HN 0.319 nan 8.370 nan 0.000 0.517 165 F N 1.717 121.705 119.950 0.063 0.000 2.697 165 F HA 0.206 4.733 4.527 0.001 0.000 0.297 165 F C 1.211 177.031 175.800 0.034 0.000 1.203 165 F CA -0.216 57.823 58.000 0.065 0.000 1.421 165 F CB -0.421 38.571 39.000 -0.013 0.000 1.033 165 F HN 0.137 nan 8.300 nan 0.000 0.512 166 S N 0.000 115.779 115.700 0.131 0.000 2.498 166 S HA 0.000 4.471 4.470 0.001 0.000 0.327 166 S CA 0.000 58.255 58.200 0.091 0.000 1.107 166 S CB 0.000 63.231 63.200 0.053 0.000 0.593 166 S HN 0.000 nan 8.310 nan 0.000 0.517