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 2iy4_1_O DATA FIRST_RESID 6 DATA SEQUENCE SVDTKEFLNH QVANLNVFTV KIHQIHWYMR GHNFFTLHEK MDDLYSEFGE DATA SEQUENCE QMDEVAERLL AIGGSPFSTL KEFLENASVE EAPYTKPKTM DQLMEDLVGT DATA SEQUENCE LELLRDEYQQ GIELTDKEGD NVTNDMLIAF KASIDKHIWM FKAFLGKAPL DATA SEQUENCE E 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.602 174.600 0.004 0.000 1.055 6 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 6 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 7 V N 1.620 121.539 119.914 0.009 0.000 3.359 7 V HA 0.138 4.258 4.120 -0.000 0.000 0.245 7 V C 1.855 177.966 176.094 0.029 0.000 1.247 7 V CA 0.795 63.104 62.300 0.015 0.000 1.145 7 V CB -0.151 31.681 31.823 0.015 0.000 0.906 7 V HN 0.860 nan 8.190 nan 0.000 0.464 8 D N 0.963 121.380 120.400 0.029 0.000 2.117 8 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 8 D C 2.106 178.454 176.300 0.080 0.000 0.987 8 D CA 2.039 56.067 54.000 0.047 0.000 0.829 8 D CB 0.044 40.858 40.800 0.024 0.000 0.961 8 D HN 0.364 nan 8.370 nan 0.000 0.460 9 T N 1.367 115.952 114.554 0.052 0.000 2.746 9 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 9 T C 1.941 176.709 174.700 0.113 0.000 1.039 9 T CA 1.010 63.156 62.100 0.075 0.000 1.142 9 T CB -0.019 68.862 68.868 0.022 0.000 0.866 9 T HN 0.162 nan 8.240 nan 0.000 0.444 10 K N 0.844 121.279 120.400 0.059 0.000 2.063 10 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 10 K C 2.418 179.035 176.600 0.028 0.000 1.048 10 K CA 1.451 57.755 56.287 0.028 0.000 0.928 10 K CB -0.113 32.386 32.500 -0.002 0.000 0.713 10 K HN 0.485 nan 8.250 nan 0.000 0.442 11 E N -0.110 120.129 120.200 0.065 0.000 2.107 11 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 11 E C 1.799 178.484 176.600 0.141 0.000 0.982 11 E CA 0.632 57.081 56.400 0.082 0.000 0.809 11 E CB -0.118 29.639 29.700 0.094 0.000 0.756 11 E HN 0.210 nan 8.360 nan 0.000 0.459 12 F N 1.345 121.325 119.950 0.051 0.000 2.126 12 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 12 F C 1.855 177.720 175.800 0.108 0.000 1.096 12 F CA 1.041 59.087 58.000 0.077 0.000 1.255 12 F CB -0.002 39.016 39.000 0.031 0.000 0.997 12 F HN -0.029 nan 8.300 nan 0.000 0.479 13 L N 0.722 122.000 121.223 0.092 0.000 2.027 13 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 13 L C 2.242 179.074 176.870 -0.063 0.000 1.074 13 L CA 1.556 56.396 54.840 0.001 0.000 0.745 13 L CB -1.669 40.429 42.059 0.065 0.000 0.898 13 L HN 0.180 nan 8.230 nan 0.000 0.433 14 N N -1.362 117.301 118.700 -0.061 0.000 2.223 14 N HA -0.226 4.514 4.740 -0.000 0.000 0.185 14 N C 2.002 177.587 175.510 0.126 0.000 1.016 14 N CA 0.970 53.943 53.050 -0.128 0.000 0.863 14 N CB -0.171 38.029 38.487 -0.478 0.000 0.983 14 N HN 0.462 nan 8.380 nan 0.000 0.429 15 H N 0.086 119.174 119.070 0.030 0.000 2.389 15 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 15 H C 1.032 176.323 175.328 -0.061 0.000 1.081 15 H CA 1.135 57.213 56.048 0.051 0.000 1.345 15 H CB 0.553 30.283 29.762 -0.053 0.000 1.393 15 H HN 0.246 nan 8.280 nan 0.000 0.520 16 Q N 0.264 119.951 119.800 -0.188 0.000 2.187 16 Q HA -0.039 4.301 4.340 -0.000 0.000 0.199 16 Q C 2.729 178.667 176.000 -0.103 0.000 0.957 16 Q CA 0.513 56.217 55.803 -0.165 0.000 0.857 16 Q CB -0.366 28.271 28.738 -0.169 0.000 0.929 16 Q HN 0.330 nan 8.270 nan 0.000 0.453 17 V N 1.670 121.546 119.914 -0.062 0.000 2.282 17 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 17 V C 2.398 178.365 176.094 -0.211 0.000 1.057 17 V CA 2.066 64.325 62.300 -0.070 0.000 1.032 17 V CB -1.142 30.710 31.823 0.048 0.000 0.645 17 V HN 0.344 nan 8.190 nan 0.000 0.447 18 A N 0.072 122.856 122.820 -0.061 0.000 1.873 18 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 18 A C 2.077 179.505 177.584 -0.261 0.000 1.186 18 A CA 2.041 54.005 52.037 -0.121 0.000 0.616 18 A CB -0.748 18.288 19.000 0.059 0.000 0.823 18 A HN 0.564 nan 8.150 nan 0.000 0.442 19 N N -0.123 118.423 118.700 -0.258 0.000 2.104 19 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 19 N C 1.406 176.826 175.510 -0.149 0.000 1.024 19 N CA 1.206 54.126 53.050 -0.217 0.000 0.853 19 N CB -0.414 37.940 38.487 -0.220 0.000 1.008 19 N HN 0.285 nan 8.380 nan 0.000 0.424 20 L N 1.383 122.521 121.223 -0.141 0.000 2.156 20 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 20 L C 1.758 178.526 176.870 -0.170 0.000 1.095 20 L CA 1.152 55.950 54.840 -0.069 0.000 0.770 20 L CB -1.081 40.950 42.059 -0.045 0.000 0.914 20 L HN 0.245 nan 8.230 nan 0.000 0.439 21 N N -0.613 117.878 118.700 -0.348 0.000 2.188 21 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 21 N C 1.843 177.233 175.510 -0.200 0.000 1.018 21 N CA 1.196 54.003 53.050 -0.406 0.000 0.858 21 N CB 0.232 38.147 38.487 -0.954 0.000 0.989 21 N HN 0.179 nan 8.380 nan 0.000 0.426 22 V N 1.288 121.115 119.914 -0.145 0.000 2.307 22 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 22 V C 2.091 178.184 176.094 -0.002 0.000 1.045 22 V CA 1.167 63.440 62.300 -0.044 0.000 1.024 22 V CB -0.719 31.083 31.823 -0.035 0.000 0.651 22 V HN 0.136 nan 8.190 nan 0.000 0.449 23 F N 1.378 121.198 119.950 -0.216 0.000 2.126 23 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 23 F C 2.552 178.190 175.800 -0.270 0.000 1.096 23 F CA 2.232 60.070 58.000 -0.271 0.000 1.255 23 F CB -0.943 37.843 39.000 -0.357 0.000 0.997 23 F HN 0.108 nan 8.300 nan 0.000 0.479 24 T N -0.341 114.028 114.554 -0.308 0.000 2.746 24 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 24 T C 2.204 176.760 174.700 -0.241 0.000 1.039 24 T CA 1.623 63.457 62.100 -0.443 0.000 1.142 24 T CB -0.460 68.126 68.868 -0.469 0.000 0.866 24 T HN 0.083 nan 8.240 nan 0.000 0.444 25 V N 1.423 121.266 119.914 -0.119 0.000 2.515 25 V HA -0.081 4.039 4.120 -0.000 0.000 0.250 25 V C 2.446 178.482 176.094 -0.096 0.000 1.058 25 V CA 1.611 63.889 62.300 -0.038 0.000 1.064 25 V CB -0.489 31.363 31.823 0.049 0.000 0.675 25 V HN 0.460 nan 8.190 nan 0.000 0.461 26 K N 0.192 120.524 120.400 -0.114 0.000 2.097 26 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 26 K C 2.093 178.566 176.600 -0.212 0.000 1.050 26 K CA 1.497 57.723 56.287 -0.101 0.000 0.938 26 K CB -0.185 32.303 32.500 -0.020 0.000 0.718 26 K HN 0.419 nan 8.250 nan 0.000 0.442 27 I N 0.623 120.958 120.570 -0.393 0.000 2.226 27 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 27 I C 2.272 178.167 176.117 -0.370 0.000 1.100 27 I CA 1.078 62.109 61.300 -0.447 0.000 1.374 27 I CB -0.361 37.270 38.000 -0.614 0.000 1.057 27 I HN 0.272 nan 8.210 nan 0.000 0.413 28 H N 0.407 119.146 119.070 -0.552 0.000 2.387 28 H HA -0.210 4.346 4.556 -0.000 0.000 0.299 28 H C 2.119 176.844 175.328 -1.005 0.000 1.090 28 H CA 1.559 56.971 56.048 -1.060 0.000 1.332 28 H CB -0.327 28.602 29.762 -1.389 0.000 1.386 28 H HN 0.436 nan 8.280 nan 0.000 0.516 29 Q N 0.384 119.985 119.800 -0.332 0.000 2.061 29 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 29 Q C 2.233 178.279 176.000 0.076 0.000 0.984 29 Q CA 1.799 57.625 55.803 0.038 0.000 0.846 29 Q CB -0.114 28.692 28.738 0.115 0.000 0.902 29 Q HN 0.440 nan 8.270 nan 0.000 0.421 30 I N -0.086 120.465 120.570 -0.031 0.000 2.179 30 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 30 I C 2.475 178.591 176.117 -0.002 0.000 1.088 30 I CA 1.475 62.769 61.300 -0.010 0.000 1.357 30 I CB -0.584 37.372 38.000 -0.073 0.000 1.051 30 I HN 0.389 nan 8.210 nan 0.000 0.409 31 H N 0.535 119.482 119.070 -0.205 0.000 2.321 31 H HA -0.259 4.297 4.556 -0.000 0.000 0.295 31 H C 1.919 177.274 175.328 0.046 0.000 1.102 31 H CA 2.356 58.281 56.048 -0.205 0.000 1.266 31 H CB -0.086 29.422 29.762 -0.424 0.000 1.363 31 H HN 0.298 nan 8.280 nan 0.000 0.492 32 W N -0.604 120.648 121.300 -0.079 0.000 2.441 32 W HA -0.038 4.622 4.660 0.000 0.000 0.302 32 W C 1.866 178.168 176.519 -0.362 0.000 1.191 32 W CA 0.710 57.887 57.345 -0.280 0.000 1.327 32 W CB -1.251 27.971 29.460 -0.397 0.000 1.128 32 W HN 0.287 nan 8.180 nan 0.000 0.522 33 Y N 0.361 120.644 120.300 -0.028 0.000 2.523 33 Y HA 0.062 4.612 4.550 -0.000 0.000 0.279 33 Y C 1.538 177.363 175.900 -0.125 0.000 1.139 33 Y CA 0.055 57.986 58.100 -0.283 0.000 1.296 33 Y CB -0.724 37.117 38.460 -1.032 0.000 1.045 33 Y HN -0.219 nan 8.280 nan 0.000 0.538 34 M N 0.538 120.217 119.600 0.132 0.000 2.249 34 M HA 0.323 4.803 4.480 -0.000 0.000 0.340 34 M C -0.493 175.943 176.300 0.226 0.000 1.166 34 M CA 0.811 56.218 55.300 0.178 0.000 1.115 34 M CB 0.745 33.432 32.600 0.146 0.000 1.606 34 M HN -0.020 nan 8.290 nan 0.000 0.448 35 R N 1.469 122.070 120.500 0.167 0.000 2.774 35 R HA 0.894 5.234 4.340 -0.000 0.000 0.272 35 R C -0.734 175.613 176.300 0.079 0.000 1.000 35 R CA -0.470 55.674 56.100 0.073 0.000 0.906 35 R CB 2.482 32.785 30.300 0.005 0.000 1.227 35 R HN 1.146 nan 8.270 nan 0.000 0.468 36 G N -0.224 108.584 108.800 0.013 0.000 2.381 36 G HA2 -0.125 3.836 3.960 -0.000 0.000 0.672 36 G HA3 -0.125 3.836 3.960 -0.000 0.000 0.672 36 G C -0.238 174.703 174.900 0.069 0.000 1.324 36 G CA -0.766 44.322 45.100 -0.020 0.000 0.975 36 G HN 0.837 nan 8.290 nan 0.000 0.593 37 H N -0.133 119.015 119.070 0.130 0.000 2.489 37 H HA -0.037 4.519 4.556 0.000 0.000 0.293 37 H C 2.016 177.465 175.328 0.202 0.000 1.066 37 H CA 1.583 57.721 56.048 0.150 0.000 1.305 37 H CB 0.222 30.055 29.762 0.118 0.000 1.386 37 H HN 0.381 nan 8.280 nan 0.000 0.551 38 N N 0.167 119.061 118.700 0.322 0.000 2.295 38 N HA 0.019 4.759 4.740 -0.000 0.000 0.221 38 N C 0.641 176.276 175.510 0.209 0.000 1.129 38 N CA -0.259 52.966 53.050 0.291 0.000 0.836 38 N CB 0.113 38.820 38.487 0.366 0.000 1.040 38 N HN 0.220 nan 8.380 nan 0.000 0.494 39 F N 0.803 120.772 119.950 0.032 0.000 2.043 39 F HA -0.222 4.305 4.527 0.000 0.000 0.297 39 F C 1.355 177.085 175.800 -0.117 0.000 1.121 39 F CA 1.711 59.624 58.000 -0.145 0.000 1.199 39 F CB -0.177 38.572 39.000 -0.418 0.000 0.968 39 F HN 0.000 nan 8.300 nan 0.000 0.478 40 F N 0.444 120.454 119.950 0.101 0.000 2.134 40 F HA -0.186 4.341 4.527 0.000 0.000 0.299 40 F C 2.601 178.379 175.800 -0.037 0.000 1.097 40 F CA 1.922 59.929 58.000 0.012 0.000 1.264 40 F CB -1.494 37.591 39.000 0.142 0.000 1.001 40 F HN -0.082 nan 8.300 nan 0.000 0.479 41 T N 0.413 115.077 114.554 0.183 0.000 2.674 41 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 41 T C 1.977 176.677 174.700 0.001 0.000 1.039 41 T CA 1.061 63.215 62.100 0.090 0.000 1.150 41 T CB -0.406 68.519 68.868 0.096 0.000 0.864 41 T HN -0.034 nan 8.240 nan 0.000 0.427 42 L N 0.489 121.682 121.223 -0.050 0.000 2.217 42 L HA 0.045 4.385 4.340 -0.000 0.000 0.211 42 L C 2.183 178.987 176.870 -0.111 0.000 1.107 42 L CA 1.570 56.353 54.840 -0.095 0.000 0.783 42 L CB -1.366 40.614 42.059 -0.132 0.000 0.919 42 L HN 0.399 nan 8.230 nan 0.000 0.442 43 H N -0.000 118.855 119.070 -0.358 0.000 2.321 43 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 43 H C 2.276 177.561 175.328 -0.072 0.000 1.087 43 H CA 2.215 58.013 56.048 -0.416 0.000 1.319 43 H CB 0.258 29.388 29.762 -1.054 0.000 1.379 43 H HN 0.395 nan 8.280 nan 0.000 0.501 44 E N -0.131 120.034 120.200 -0.059 0.000 2.106 44 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 44 E C 2.074 178.645 176.600 -0.048 0.000 0.984 44 E CA 0.918 57.298 56.400 -0.033 0.000 0.806 44 E CB 0.025 29.754 29.700 0.048 0.000 0.750 44 E HN 0.252 nan 8.360 nan 0.000 0.458 45 K N 0.106 120.488 120.400 -0.030 0.000 2.063 45 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 45 K C 2.025 178.615 176.600 -0.017 0.000 1.048 45 K CA 1.374 57.661 56.287 0.001 0.000 0.928 45 K CB -0.031 32.483 32.500 0.023 0.000 0.713 45 K HN 0.117 nan 8.250 nan 0.000 0.442 46 M N 1.145 120.702 119.600 -0.072 0.000 2.202 46 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 46 M C 1.276 177.425 176.300 -0.250 0.000 1.063 46 M CA 1.522 56.727 55.300 -0.159 0.000 1.097 46 M CB -0.872 31.650 32.600 -0.130 0.000 1.382 46 M HN 0.161 nan 8.290 nan 0.000 0.413 47 D N 0.648 120.891 120.400 -0.262 0.000 2.117 47 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 47 D C 1.550 177.790 176.300 -0.101 0.000 0.982 47 D CA 1.095 54.936 54.000 -0.264 0.000 0.828 47 D CB -0.139 40.535 40.800 -0.209 0.000 0.967 47 D HN 0.307 nan 8.370 nan 0.000 0.464 48 D N 0.412 120.778 120.400 -0.057 0.000 2.092 48 D HA -0.136 4.504 4.640 -0.000 0.000 0.193 48 D C 2.251 178.547 176.300 -0.006 0.000 0.994 48 D CA 0.478 54.473 54.000 -0.009 0.000 0.828 48 D CB -0.378 40.440 40.800 0.029 0.000 0.963 48 D HN 0.113 nan 8.370 nan 0.000 0.450 49 L N 0.072 121.286 121.223 -0.015 0.000 2.042 49 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 49 L C 2.329 179.186 176.870 -0.021 0.000 1.076 49 L CA 1.278 56.121 54.840 0.005 0.000 0.749 49 L CB -0.958 41.021 42.059 -0.133 0.000 0.893 49 L HN 0.113 nan 8.230 nan 0.000 0.432 50 Y N -0.283 119.851 120.300 -0.277 0.000 2.128 50 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 50 Y C 2.740 178.497 175.900 -0.239 0.000 1.154 50 Y CA 1.972 59.849 58.100 -0.372 0.000 1.149 50 Y CB -0.283 37.854 38.460 -0.538 0.000 0.976 50 Y HN 0.132 nan 8.280 nan 0.000 0.505 51 S N -0.056 115.600 115.700 -0.073 0.000 2.353 51 S HA -0.279 4.191 4.470 -0.000 0.000 0.222 51 S C 1.976 176.472 174.600 -0.175 0.000 1.035 51 S CA 1.615 59.752 58.200 -0.106 0.000 1.025 51 S CB -0.492 62.688 63.200 -0.033 0.000 0.902 51 S HN 0.635 nan 8.310 nan 0.000 0.440 52 E N 0.090 120.192 120.200 -0.164 0.000 2.031 52 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 52 E C 1.673 178.013 176.600 -0.433 0.000 0.994 52 E CA 1.202 57.439 56.400 -0.271 0.000 0.800 52 E CB -0.200 29.331 29.700 -0.282 0.000 0.752 52 E HN 0.539 nan 8.360 nan 0.000 0.447 53 F N 0.321 120.117 119.950 -0.257 0.000 2.293 53 F HA 0.033 4.561 4.527 0.000 0.000 0.300 53 F C 2.293 177.887 175.800 -0.343 0.000 1.086 53 F CA 0.935 58.770 58.000 -0.275 0.000 1.375 53 F CB -0.411 38.457 39.000 -0.220 0.000 1.045 53 F HN 0.162 nan 8.300 nan 0.000 0.516 54 G N -0.459 108.156 108.800 -0.309 0.000 2.402 54 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 54 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 54 G C 1.508 176.270 174.900 -0.230 0.000 1.162 54 G CA 0.953 45.840 45.100 -0.355 0.000 0.777 54 G HN 0.279 nan 8.290 nan 0.000 0.539 55 E N 0.705 120.774 120.200 -0.218 0.000 2.072 55 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 55 E C 2.543 179.026 176.600 -0.193 0.000 0.985 55 E CA 1.143 57.446 56.400 -0.162 0.000 0.801 55 E CB -0.407 29.214 29.700 -0.131 0.000 0.750 55 E HN 0.544 nan 8.360 nan 0.000 0.452 56 Q N -0.492 119.079 119.800 -0.381 0.000 2.112 56 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 56 Q C 2.161 178.017 176.000 -0.240 0.000 0.987 56 Q CA 1.758 57.177 55.803 -0.640 0.000 0.858 56 Q CB -0.308 27.889 28.738 -0.902 0.000 0.905 56 Q HN 0.388 nan 8.270 nan 0.000 0.420 57 M N 0.783 120.284 119.600 -0.165 0.000 2.086 57 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 57 M C 1.263 177.533 176.300 -0.050 0.000 1.067 57 M CA 1.785 57.027 55.300 -0.097 0.000 1.116 57 M CB -0.433 32.083 32.600 -0.140 0.000 1.348 57 M HN 0.068 nan 8.290 nan 0.000 0.407 58 D N 0.121 120.490 120.400 -0.052 0.000 2.144 58 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 58 D C 1.813 178.129 176.300 0.026 0.000 0.984 58 D CA 1.362 55.355 54.000 -0.012 0.000 0.834 58 D CB 0.072 40.861 40.800 -0.018 0.000 0.955 58 D HN 0.509 nan 8.370 nan 0.000 0.465 59 E N -0.592 119.642 120.200 0.058 0.000 2.072 59 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 59 E C 2.271 178.953 176.600 0.136 0.000 0.985 59 E CA 0.573 57.050 56.400 0.128 0.000 0.801 59 E CB 0.175 30.038 29.700 0.271 0.000 0.750 59 E HN 0.142 nan 8.360 nan 0.000 0.452 60 V N 1.488 121.496 119.914 0.156 0.000 2.295 60 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 60 V C 2.344 178.469 176.094 0.053 0.000 1.049 60 V CA 1.945 64.318 62.300 0.121 0.000 1.024 60 V CB -0.708 31.177 31.823 0.103 0.000 0.648 60 V HN 0.317 nan 8.190 nan 0.000 0.447 61 A N -0.581 122.260 122.820 0.035 0.000 1.902 61 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 61 A C 2.183 179.780 177.584 0.020 0.000 1.181 61 A CA 1.904 53.955 52.037 0.023 0.000 0.623 61 A CB -0.449 18.568 19.000 0.028 0.000 0.818 61 A HN 0.622 nan 8.150 nan 0.000 0.443 62 E N -1.188 119.028 120.200 0.027 0.000 2.152 62 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 62 E C 2.250 178.860 176.600 0.016 0.000 0.983 62 E CA 0.820 57.233 56.400 0.021 0.000 0.818 62 E CB -0.043 29.671 29.700 0.025 0.000 0.758 62 E HN 0.444 nan 8.360 nan 0.000 0.467 63 R N 1.216 121.729 120.500 0.022 0.000 2.066 63 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 63 R C 2.145 178.448 176.300 0.005 0.000 1.131 63 R CA 0.960 57.067 56.100 0.011 0.000 0.955 63 R CB -0.751 29.556 30.300 0.011 0.000 0.851 63 R HN 0.170 nan 8.270 nan 0.000 0.432 64 L N -0.061 121.166 121.223 0.006 0.000 2.042 64 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 64 L C 1.768 178.630 176.870 -0.012 0.000 1.076 64 L CA 1.675 56.511 54.840 -0.007 0.000 0.749 64 L CB -0.773 41.272 42.059 -0.023 0.000 0.893 64 L HN 0.237 nan 8.230 nan 0.000 0.432 65 L N 0.002 121.221 121.223 -0.007 0.000 2.042 65 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 65 L C 2.695 179.562 176.870 -0.005 0.000 1.076 65 L CA 2.105 56.941 54.840 -0.006 0.000 0.749 65 L CB -1.899 40.161 42.059 0.002 0.000 0.893 65 L HN 0.434 nan 8.230 nan 0.000 0.432 66 A N -0.371 122.447 122.820 -0.003 0.000 2.015 66 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 66 A C 1.935 179.515 177.584 -0.007 0.000 1.163 66 A CA 1.320 53.355 52.037 -0.004 0.000 0.646 66 A CB -0.667 18.331 19.000 -0.004 0.000 0.806 66 A HN 0.557 nan 8.150 nan 0.000 0.448 67 I N -4.792 115.773 120.570 -0.008 0.000 3.810 67 I HA 0.486 4.656 4.170 -0.000 0.000 0.322 67 I C 0.996 177.107 176.117 -0.009 0.000 1.288 67 I CA 0.597 61.892 61.300 -0.009 0.000 1.143 67 I CB -0.180 37.815 38.000 -0.008 0.000 1.012 67 I HN 0.310 nan 8.210 nan 0.000 0.423 68 G N 0.861 109.655 108.800 -0.010 0.000 2.144 68 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 68 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 68 G C 0.418 175.309 174.900 -0.016 0.000 0.988 68 G CA -0.252 44.841 45.100 -0.011 0.000 0.659 68 G HN 0.835 nan 8.290 nan 0.000 0.522 69 G N -0.707 108.079 108.800 -0.023 0.000 2.557 69 G HA2 0.640 4.600 3.960 -0.000 0.000 0.302 69 G HA3 0.640 4.600 3.960 -0.000 0.000 0.302 69 G C -0.181 174.691 174.900 -0.048 0.000 1.311 69 G CA 0.329 45.405 45.100 -0.040 0.000 1.030 69 G HN 0.929 nan 8.290 nan 0.000 0.509 70 S N 1.909 117.561 115.700 -0.080 0.000 2.774 70 S HA 0.441 4.911 4.470 -0.000 0.000 0.297 70 S C -2.681 171.833 174.600 -0.143 0.000 1.143 70 S CA -0.713 57.441 58.200 -0.077 0.000 1.090 70 S CB 2.017 65.185 63.200 -0.054 0.000 1.019 70 S HN 0.542 nan 8.310 nan 0.000 0.482 71 P HA 0.159 nan 4.420 nan 0.000 0.268 71 P C -0.550 176.747 177.300 -0.006 0.000 1.204 71 P CA -0.368 62.681 63.100 -0.086 0.000 0.768 71 P CB 0.164 31.878 31.700 0.025 0.000 0.842 72 F N 1.509 121.537 119.950 0.129 0.000 2.623 72 F HA 0.028 4.555 4.527 -0.000 0.000 0.383 72 F C 1.692 177.594 175.800 0.171 0.000 1.077 72 F CA 0.760 58.832 58.000 0.120 0.000 1.268 72 F CB -0.455 38.676 39.000 0.217 0.000 1.053 72 F HN 0.341 nan 8.300 nan 0.000 0.571 73 S N -0.542 115.224 115.700 0.110 0.000 2.977 73 S HA 0.327 4.797 4.470 -0.000 0.000 0.250 73 S C -0.224 174.223 174.600 -0.254 0.000 1.005 73 S CA -0.065 58.156 58.200 0.035 0.000 1.081 73 S CB -0.275 62.979 63.200 0.091 0.000 1.018 73 S HN 0.706 nan 8.310 nan 0.000 0.539 74 T N -1.292 112.823 114.554 -0.731 0.000 2.903 74 T HA 0.654 5.004 4.350 -0.000 0.000 0.299 74 T C 0.599 174.646 174.700 -1.089 0.000 1.093 74 T CA -0.859 60.865 62.100 -0.627 0.000 1.002 74 T CB 0.985 69.661 68.868 -0.321 0.000 1.127 74 T HN -0.069 nan 8.240 nan 0.000 0.488 75 L N 1.057 122.000 121.223 -0.467 0.000 2.131 75 L HA 0.089 4.429 4.340 -0.000 0.000 0.210 75 L C 2.719 179.484 176.870 -0.175 0.000 1.092 75 L CA 1.647 56.384 54.840 -0.172 0.000 0.759 75 L CB -0.750 41.322 42.059 0.021 0.000 0.903 75 L HN 0.826 nan 8.230 nan 0.000 0.435 76 K N 0.058 120.332 120.400 -0.210 0.000 2.026 76 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 76 K C 2.004 178.477 176.600 -0.213 0.000 1.048 76 K CA 1.555 57.748 56.287 -0.157 0.000 0.929 76 K CB 0.003 32.428 32.500 -0.126 0.000 0.713 76 K HN 0.359 nan 8.250 nan 0.000 0.439 77 E N -0.414 119.581 120.200 -0.340 0.000 2.110 77 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 77 E C 1.884 178.249 176.600 -0.392 0.000 0.988 77 E CA 1.144 57.284 56.400 -0.434 0.000 0.804 77 E CB -0.089 29.363 29.700 -0.414 0.000 0.745 77 E HN 0.244 nan 8.360 nan 0.000 0.458 78 F N 0.610 120.440 119.950 -0.201 0.000 2.102 78 F HA -0.129 4.398 4.527 0.000 0.000 0.298 78 F C 2.127 177.829 175.800 -0.162 0.000 1.105 78 F CA 0.835 58.739 58.000 -0.159 0.000 1.239 78 F CB -0.891 38.073 39.000 -0.061 0.000 0.991 78 F HN 0.003 nan 8.300 nan 0.000 0.474 79 L N -0.370 120.886 121.223 0.055 0.000 2.141 79 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 79 L C 2.247 179.088 176.870 -0.049 0.000 1.094 79 L CA 1.215 56.056 54.840 0.002 0.000 0.763 79 L CB -0.555 41.505 42.059 0.002 0.000 0.908 79 L HN 0.173 nan 8.230 nan 0.000 0.437 80 E N -0.100 120.035 120.200 -0.108 0.000 2.150 80 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 80 E C 1.424 177.955 176.600 -0.114 0.000 0.985 80 E CA 1.240 57.568 56.400 -0.121 0.000 0.814 80 E CB 0.078 29.675 29.700 -0.172 0.000 0.752 80 E HN 0.558 nan 8.360 nan 0.000 0.466 81 N N -0.411 118.190 118.700 -0.166 0.000 2.407 81 N HA 0.126 4.866 4.740 -0.000 0.000 0.182 81 N C -0.167 175.316 175.510 -0.045 0.000 1.079 81 N CA 0.140 53.133 53.050 -0.095 0.000 0.882 81 N CB 0.643 38.977 38.487 -0.255 0.000 1.106 81 N HN -0.021 nan 8.380 nan 0.000 0.461 82 A N 0.478 123.231 122.820 -0.113 0.000 2.445 82 A HA 0.270 4.590 4.320 -0.000 0.000 0.242 82 A C 1.031 178.585 177.584 -0.050 0.000 1.075 82 A CA 0.044 51.969 52.037 -0.185 0.000 0.777 82 A CB 0.191 19.117 19.000 -0.122 0.000 1.013 82 A HN 0.333 nan 8.150 nan 0.000 0.493 83 S N 0.510 116.187 115.700 -0.039 0.000 2.512 83 S HA 0.148 4.618 4.470 -0.000 0.000 0.216 83 S C 0.331 174.923 174.600 -0.014 0.000 1.006 83 S CA 0.097 58.332 58.200 0.058 0.000 0.915 83 S CB -0.313 62.996 63.200 0.182 0.000 0.824 83 S HN 0.462 nan 8.310 nan 0.000 0.497 84 V N 3.884 123.755 119.914 -0.071 0.000 2.585 84 V HA 0.134 4.254 4.120 -0.000 0.000 0.296 84 V C 0.333 176.397 176.094 -0.050 0.000 1.035 84 V CA 0.147 62.393 62.300 -0.090 0.000 1.084 84 V CB 0.363 32.110 31.823 -0.127 0.000 0.953 84 V HN 0.425 nan 8.190 nan 0.000 0.483 85 E N 4.774 124.949 120.200 -0.041 0.000 2.277 85 E HA 0.448 4.798 4.350 -0.000 0.000 0.274 85 E C -0.254 176.340 176.600 -0.011 0.000 1.022 85 E CA -0.397 55.991 56.400 -0.021 0.000 0.853 85 E CB 1.900 31.589 29.700 -0.020 0.000 1.086 85 E HN 0.893 nan 8.360 nan 0.000 0.397 86 E N -0.324 119.876 120.200 0.001 0.000 2.369 86 E HA 0.804 5.154 4.350 -0.000 0.000 0.270 86 E C -1.465 175.143 176.600 0.014 0.000 0.909 86 E CA -1.313 55.096 56.400 0.015 0.000 0.775 86 E CB 2.016 31.732 29.700 0.028 0.000 1.270 86 E HN 0.374 nan 8.360 nan 0.000 0.445 87 A N 1.861 124.693 122.820 0.021 0.000 2.517 87 A HA 0.575 4.895 4.320 -0.000 0.000 0.297 87 A C -2.675 174.924 177.584 0.025 0.000 1.050 87 A CA -1.389 50.655 52.037 0.011 0.000 0.694 87 A CB 0.969 19.962 19.000 -0.012 0.000 1.277 87 A HN 0.588 nan 8.150 nan 0.000 0.400 88 P HA 0.062 nan 4.420 nan 0.000 0.269 88 P C -1.073 176.224 177.300 -0.006 0.000 1.217 88 P CA 0.273 63.394 63.100 0.034 0.000 0.783 88 P CB 0.278 31.992 31.700 0.024 0.000 0.898 89 Y N 1.185 121.373 120.300 -0.186 0.000 2.425 89 Y HA 0.216 4.766 4.550 0.000 0.000 0.347 89 Y C 1.437 177.173 175.900 -0.273 0.000 0.976 89 Y CA 0.518 58.407 58.100 -0.351 0.000 1.190 89 Y CB 0.740 38.670 38.460 -0.884 0.000 1.136 89 Y HN 0.498 nan 8.280 nan 0.000 0.517 90 T N 1.832 116.155 114.554 -0.384 0.000 3.478 90 T HA 0.170 4.520 4.350 -0.000 0.000 0.223 90 T C 0.315 174.839 174.700 -0.294 0.000 0.958 90 T CA -0.378 61.588 62.100 -0.223 0.000 1.324 90 T CB -0.222 68.562 68.868 -0.141 0.000 1.262 90 T HN 0.385 nan 8.240 nan 0.000 0.379 91 K N 3.674 123.875 120.400 -0.331 0.000 2.237 91 K HA 0.348 4.668 4.320 -0.000 0.000 0.270 91 K C -2.678 173.678 176.600 -0.406 0.000 1.015 91 K CA -1.810 54.316 56.287 -0.268 0.000 0.949 91 K CB -0.147 32.248 32.500 -0.175 0.000 0.976 91 K HN 0.192 nan 8.250 nan 0.000 0.472 92 P HA 0.046 nan 4.420 nan 0.000 0.265 92 P C -1.022 176.228 177.300 -0.085 0.000 1.187 92 P CA 0.199 63.261 63.100 -0.063 0.000 0.766 92 P CB 0.319 32.033 31.700 0.024 0.000 0.820 93 K N 1.013 121.448 120.400 0.059 0.000 2.316 93 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 93 K C 0.102 176.782 176.600 0.133 0.000 0.934 93 K CA -0.595 55.736 56.287 0.074 0.000 0.802 93 K CB 1.518 34.079 32.500 0.101 0.000 1.171 93 K HN 0.276 nan 8.250 nan 0.000 0.426 94 T N 2.318 116.927 114.554 0.091 0.000 2.898 94 T HA 0.001 4.351 4.350 -0.000 0.000 0.301 94 T C 1.300 176.078 174.700 0.129 0.000 1.049 94 T CA -0.212 61.946 62.100 0.096 0.000 1.095 94 T CB 0.539 69.449 68.868 0.070 0.000 0.976 94 T HN 0.578 nan 8.240 nan 0.000 0.539 95 M N 1.949 121.636 119.600 0.145 0.000 2.080 95 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 95 M C 1.530 177.965 176.300 0.225 0.000 1.068 95 M CA 1.885 57.296 55.300 0.185 0.000 1.109 95 M CB -0.549 32.188 32.600 0.229 0.000 1.342 95 M HN 0.558 nan 8.290 nan 0.000 0.405 96 D N -0.328 120.211 120.400 0.231 0.000 2.104 96 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 96 D C 2.054 178.448 176.300 0.156 0.000 0.994 96 D CA 1.560 55.698 54.000 0.229 0.000 0.830 96 D CB -0.379 40.507 40.800 0.144 0.000 0.959 96 D HN 0.559 nan 8.370 nan 0.000 0.452 97 Q N -0.257 119.610 119.800 0.111 0.000 2.096 97 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 97 Q C 2.442 178.487 176.000 0.075 0.000 0.982 97 Q CA 0.726 56.576 55.803 0.078 0.000 0.850 97 Q CB -0.094 28.679 28.738 0.058 0.000 0.901 97 Q HN 0.334 nan 8.270 nan 0.000 0.422 98 L N -0.309 120.971 121.223 0.095 0.000 2.046 98 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 98 L C 2.387 179.270 176.870 0.022 0.000 1.077 98 L CA 0.681 55.565 54.840 0.074 0.000 0.747 98 L CB -0.308 41.809 42.059 0.096 0.000 0.896 98 L HN 0.364 nan 8.230 nan 0.000 0.432 99 M N -0.726 118.903 119.600 0.047 0.000 2.175 99 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 99 M C 2.054 178.367 176.300 0.022 0.000 1.063 99 M CA 1.530 56.839 55.300 0.015 0.000 1.119 99 M CB -0.945 31.736 32.600 0.136 0.000 1.377 99 M HN 0.218 nan 8.290 nan 0.000 0.415 100 E N 0.342 120.580 120.200 0.063 0.000 2.110 100 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 100 E C 1.639 178.239 176.600 0.000 0.000 0.988 100 E CA 1.376 57.802 56.400 0.044 0.000 0.804 100 E CB -0.037 29.695 29.700 0.054 0.000 0.745 100 E HN 0.396 nan 8.360 nan 0.000 0.458 101 D N 0.307 120.703 120.400 -0.007 0.000 2.117 101 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 101 D C 1.842 178.107 176.300 -0.059 0.000 0.982 101 D CA 0.586 54.571 54.000 -0.025 0.000 0.828 101 D CB -0.047 40.749 40.800 -0.005 0.000 0.967 101 D HN 0.089 nan 8.370 nan 0.000 0.464 102 L N -0.048 121.121 121.223 -0.090 0.000 2.046 102 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 102 L C 2.215 178.970 176.870 -0.191 0.000 1.077 102 L CA 1.036 55.784 54.840 -0.154 0.000 0.747 102 L CB -0.284 41.579 42.059 -0.325 0.000 0.896 102 L HN 0.038 nan 8.230 nan 0.000 0.432 103 V N -0.068 119.758 119.914 -0.146 0.000 2.307 103 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 103 V C 2.707 178.745 176.094 -0.095 0.000 1.045 103 V CA 1.718 63.962 62.300 -0.094 0.000 1.024 103 V CB -1.105 30.723 31.823 0.008 0.000 0.651 103 V HN 0.618 nan 8.190 nan 0.000 0.449 104 G N -0.289 108.462 108.800 -0.081 0.000 2.469 104 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 104 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 104 G C 1.664 176.472 174.900 -0.153 0.000 1.136 104 G CA 1.747 46.796 45.100 -0.086 0.000 0.759 104 G HN 0.499 nan 8.290 nan 0.000 0.562 105 T N 1.134 115.555 114.554 -0.221 0.000 2.857 105 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 105 T C 2.432 176.789 174.700 -0.571 0.000 1.048 105 T CA 0.651 62.518 62.100 -0.389 0.000 1.139 105 T CB -0.141 68.468 68.868 -0.432 0.000 0.874 105 T HN 0.156 nan 8.240 nan 0.000 0.455 106 L N 0.826 121.750 121.223 -0.499 0.000 2.042 106 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 106 L C 2.752 179.469 176.870 -0.254 0.000 1.076 106 L CA 1.511 56.099 54.840 -0.419 0.000 0.749 106 L CB -0.564 41.364 42.059 -0.217 0.000 0.893 106 L HN 0.325 nan 8.230 nan 0.000 0.432 107 E N 0.028 120.130 120.200 -0.163 0.000 2.110 107 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 107 E C 2.232 178.767 176.600 -0.109 0.000 0.988 107 E CA 1.120 57.466 56.400 -0.091 0.000 0.804 107 E CB -0.156 29.515 29.700 -0.047 0.000 0.745 107 E HN 0.437 nan 8.360 nan 0.000 0.458 108 L N 0.854 121.984 121.223 -0.155 0.000 2.017 108 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 108 L C 2.193 178.968 176.870 -0.159 0.000 1.073 108 L CA 1.165 55.926 54.840 -0.132 0.000 0.745 108 L CB -0.077 41.895 42.059 -0.146 0.000 0.894 108 L HN 0.142 nan 8.230 nan 0.000 0.432 109 L N -0.322 120.712 121.223 -0.314 0.000 2.017 109 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 109 L C 2.871 179.475 176.870 -0.445 0.000 1.073 109 L CA 1.572 56.136 54.840 -0.459 0.000 0.745 109 L CB -0.718 40.921 42.059 -0.700 0.000 0.894 109 L HN 0.344 nan 8.230 nan 0.000 0.432 110 R N 0.461 120.798 120.500 -0.271 0.000 2.094 110 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 110 R C 1.863 178.190 176.300 0.045 0.000 1.137 110 R CA 2.371 58.422 56.100 -0.080 0.000 0.943 110 R CB -0.341 29.950 30.300 -0.015 0.000 0.850 110 R HN 0.340 nan 8.270 nan 0.000 0.433 111 D N 0.241 120.659 120.400 0.030 0.000 2.117 111 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 111 D C 1.864 178.249 176.300 0.143 0.000 0.982 111 D CA 1.271 55.314 54.000 0.073 0.000 0.828 111 D CB -0.231 40.594 40.800 0.041 0.000 0.967 111 D HN 0.467 nan 8.370 nan 0.000 0.464 112 E N -0.398 119.912 120.200 0.184 0.000 2.106 112 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 112 E C 2.001 178.959 176.600 0.596 0.000 0.984 112 E CA 0.605 57.218 56.400 0.356 0.000 0.806 112 E CB -0.076 29.832 29.700 0.347 0.000 0.750 112 E HN 0.317 nan 8.360 nan 0.000 0.458 113 Y N 1.077 121.561 120.300 0.307 0.000 2.181 113 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 113 Y C 2.535 178.505 175.900 0.117 0.000 1.146 113 Y CA 1.146 59.439 58.100 0.321 0.000 1.164 113 Y CB -0.796 37.821 38.460 0.262 0.000 0.982 113 Y HN 0.060 nan 8.280 nan 0.000 0.515 114 Q N 0.715 120.667 119.800 0.253 0.000 2.077 114 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 114 Q C 2.022 178.032 176.000 0.017 0.000 0.989 114 Q CA 2.147 58.014 55.803 0.107 0.000 0.853 114 Q CB -0.384 28.407 28.738 0.089 0.000 0.907 114 Q HN 0.564 nan 8.270 nan 0.000 0.418 115 Q N -1.397 118.420 119.800 0.028 0.000 2.124 115 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 115 Q C 1.950 177.774 176.000 -0.293 0.000 0.977 115 Q CA 1.209 56.975 55.803 -0.060 0.000 0.850 115 Q CB -0.342 28.416 28.738 0.033 0.000 0.901 115 Q HN 0.585 nan 8.270 nan 0.000 0.429 116 G N 0.575 109.013 108.800 -0.604 0.000 2.421 116 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 116 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 116 G C 1.381 175.933 174.900 -0.581 0.000 1.143 116 G CA 0.251 44.559 45.100 -1.320 0.000 0.784 116 G HN 0.188 nan 8.290 nan 0.000 0.541 117 I N 0.516 120.908 120.570 -0.296 0.000 2.179 117 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 117 I C 2.750 178.782 176.117 -0.143 0.000 1.088 117 I CA 1.252 62.454 61.300 -0.163 0.000 1.357 117 I CB -0.168 37.792 38.000 -0.067 0.000 1.051 117 I HN 0.219 nan 8.210 nan 0.000 0.409 118 E N 0.407 120.529 120.200 -0.129 0.000 2.077 118 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 118 E C 2.094 178.625 176.600 -0.115 0.000 0.989 118 E CA 1.147 57.488 56.400 -0.099 0.000 0.800 118 E CB -0.190 29.466 29.700 -0.073 0.000 0.746 118 E HN 0.291 nan 8.360 nan 0.000 0.452 119 L N 1.196 122.317 121.223 -0.170 0.000 2.046 119 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 119 L C 2.462 179.249 176.870 -0.138 0.000 1.077 119 L CA 2.350 57.094 54.840 -0.160 0.000 0.747 119 L CB -0.828 41.094 42.059 -0.229 0.000 0.896 119 L HN 0.211 nan 8.230 nan 0.000 0.432 120 T N -4.456 109.996 114.554 -0.170 0.000 2.904 120 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 120 T C 1.724 176.371 174.700 -0.088 0.000 1.059 120 T CA 1.023 63.050 62.100 -0.122 0.000 1.137 120 T CB -0.555 68.231 68.868 -0.135 0.000 0.879 120 T HN 0.300 nan 8.240 nan 0.000 0.467 121 D N 1.650 121.997 120.400 -0.089 0.000 2.084 121 D HA -0.047 4.593 4.640 -0.000 0.000 0.194 121 D C 2.230 178.497 176.300 -0.054 0.000 0.990 121 D CA 1.125 55.086 54.000 -0.065 0.000 0.826 121 D CB -0.113 40.650 40.800 -0.061 0.000 0.971 121 D HN 0.429 nan 8.370 nan 0.000 0.453 122 K N 0.232 120.598 120.400 -0.056 0.000 2.097 122 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 122 K C 1.998 178.575 176.600 -0.039 0.000 1.049 122 K CA 0.938 57.198 56.287 -0.044 0.000 0.933 122 K CB -0.064 32.410 32.500 -0.044 0.000 0.717 122 K HN 0.297 nan 8.250 nan 0.000 0.442 123 E N -0.275 119.898 120.200 -0.045 0.000 2.418 123 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 123 E C 0.790 177.371 176.600 -0.033 0.000 1.026 123 E CA 0.478 56.856 56.400 -0.036 0.000 0.862 123 E CB 0.157 29.835 29.700 -0.036 0.000 0.799 123 E HN 0.526 nan 8.360 nan 0.000 0.518 124 G N 2.709 111.486 108.800 -0.038 0.000 2.147 124 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 124 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 124 G C -0.168 174.711 174.900 -0.036 0.000 1.005 124 G CA 0.279 45.358 45.100 -0.034 0.000 0.713 124 G HN 0.233 nan 8.290 nan 0.000 0.515 125 D N 0.508 120.882 120.400 -0.043 0.000 2.494 125 D HA 0.271 4.911 4.640 -0.000 0.000 0.217 125 D C 1.561 177.829 176.300 -0.053 0.000 1.153 125 D CA -0.538 53.435 54.000 -0.044 0.000 0.954 125 D CB -0.264 40.511 40.800 -0.043 0.000 1.034 125 D HN 0.265 nan 8.370 nan 0.000 0.518 126 N N 1.903 120.575 118.700 -0.047 0.000 2.142 126 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 126 N C 1.803 177.276 175.510 -0.061 0.000 1.023 126 N CA 0.692 53.711 53.050 -0.051 0.000 0.852 126 N CB 0.317 38.779 38.487 -0.042 0.000 0.998 126 N HN 0.248 nan 8.380 nan 0.000 0.424 127 V N 1.618 121.498 119.914 -0.057 0.000 2.261 127 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 127 V C 2.332 178.373 176.094 -0.088 0.000 1.047 127 V CA 1.828 64.089 62.300 -0.066 0.000 1.015 127 V CB -0.976 30.816 31.823 -0.051 0.000 0.642 127 V HN 0.336 nan 8.190 nan 0.000 0.446 128 T N 0.041 114.549 114.554 -0.077 0.000 2.746 128 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 128 T C 1.909 176.536 174.700 -0.122 0.000 1.039 128 T CA 1.667 63.714 62.100 -0.089 0.000 1.142 128 T CB -0.538 68.298 68.868 -0.053 0.000 0.866 128 T HN 0.540 nan 8.240 nan 0.000 0.444 129 N N 1.042 119.677 118.700 -0.108 0.000 2.036 129 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 129 N C 1.367 176.804 175.510 -0.122 0.000 1.037 129 N CA 1.764 54.746 53.050 -0.112 0.000 0.855 129 N CB -0.184 38.250 38.487 -0.088 0.000 1.033 129 N HN 0.221 nan 8.380 nan 0.000 0.423 130 D N 0.591 120.919 120.400 -0.120 0.000 2.178 130 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 130 D C 1.946 178.124 176.300 -0.204 0.000 0.974 130 D CA 0.453 54.377 54.000 -0.127 0.000 0.841 130 D CB -0.229 40.511 40.800 -0.100 0.000 0.953 130 D HN 0.401 nan 8.370 nan 0.000 0.478 131 M N -0.193 119.240 119.600 -0.278 0.000 2.086 131 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 131 M C 1.463 177.315 176.300 -0.746 0.000 1.067 131 M CA 1.160 56.141 55.300 -0.532 0.000 1.116 131 M CB 0.055 32.377 32.600 -0.463 0.000 1.348 131 M HN -0.022 nan 8.290 nan 0.000 0.407 132 L N 0.746 121.721 121.223 -0.413 0.000 2.083 132 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 132 L C 2.232 179.071 176.870 -0.053 0.000 1.083 132 L CA 1.697 56.393 54.840 -0.240 0.000 0.752 132 L CB -1.057 40.901 42.059 -0.168 0.000 0.899 132 L HN 0.388 nan 8.230 nan 0.000 0.433 133 I N -0.852 119.669 120.570 -0.081 0.000 2.179 133 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 133 I C 2.569 178.697 176.117 0.018 0.000 1.088 133 I CA 1.234 62.530 61.300 -0.007 0.000 1.357 133 I CB -0.526 37.453 38.000 -0.034 0.000 1.051 133 I HN 0.206 nan 8.210 nan 0.000 0.409 134 A N 0.887 123.662 122.820 -0.074 0.000 1.902 134 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 134 A C 2.071 179.764 177.584 0.182 0.000 1.181 134 A CA 1.538 53.565 52.037 -0.017 0.000 0.623 134 A CB -0.814 18.115 19.000 -0.118 0.000 0.818 134 A HN 0.329 nan 8.150 nan 0.000 0.443 135 F N 0.048 120.059 119.950 0.101 0.000 2.186 135 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 135 F C 2.183 178.135 175.800 0.254 0.000 1.090 135 F CA 1.258 59.369 58.000 0.185 0.000 1.307 135 F CB -0.763 38.420 39.000 0.306 0.000 1.019 135 F HN 0.263 nan 8.300 nan 0.000 0.489 136 K N 0.318 120.990 120.400 0.453 0.000 2.103 136 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 136 K C 2.286 179.018 176.600 0.221 0.000 1.052 136 K CA 0.906 57.395 56.287 0.336 0.000 0.945 136 K CB -0.176 32.495 32.500 0.286 0.000 0.722 136 K HN 0.093 nan 8.250 nan 0.000 0.443 137 A N 0.594 123.521 122.820 0.179 0.000 1.884 137 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 137 A C 2.195 179.853 177.584 0.124 0.000 1.197 137 A CA 2.443 54.555 52.037 0.124 0.000 0.637 137 A CB -1.111 17.943 19.000 0.090 0.000 0.827 137 A HN 0.440 nan 8.150 nan 0.000 0.450 138 S N -0.755 115.029 115.700 0.141 0.000 2.371 138 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 138 S C 1.926 176.628 174.600 0.170 0.000 1.029 138 S CA 1.175 59.423 58.200 0.081 0.000 0.978 138 S CB -0.566 62.674 63.200 0.067 0.000 0.833 138 S HN 0.465 nan 8.310 nan 0.000 0.466 139 I N 1.818 122.569 120.570 0.302 0.000 2.127 139 I HA -0.211 3.959 4.170 -0.000 0.000 0.241 139 I C 2.224 178.509 176.117 0.279 0.000 1.075 139 I CA 1.655 63.177 61.300 0.370 0.000 1.334 139 I CB -0.594 37.552 38.000 0.243 0.000 1.040 139 I HN 0.257 nan 8.210 nan 0.000 0.405 140 D N 0.831 121.355 120.400 0.206 0.000 2.133 140 D HA -0.245 4.395 4.640 -0.000 0.000 0.195 140 D C 2.052 178.500 176.300 0.247 0.000 0.997 140 D CA 1.383 55.497 54.000 0.191 0.000 0.840 140 D CB -0.259 40.626 40.800 0.142 0.000 0.947 140 D HN 0.324 nan 8.370 nan 0.000 0.452 141 K N -0.273 120.257 120.400 0.216 0.000 2.026 141 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 141 K C 2.155 178.910 176.600 0.258 0.000 1.048 141 K CA 1.066 57.523 56.287 0.284 0.000 0.929 141 K CB 0.013 32.585 32.500 0.120 0.000 0.713 141 K HN 0.186 nan 8.250 nan 0.000 0.439 142 H N 0.718 119.953 119.070 0.275 0.000 2.319 142 H HA -0.149 4.407 4.556 0.000 0.000 0.297 142 H C 2.252 177.790 175.328 0.350 0.000 1.097 142 H CA 1.836 58.077 56.048 0.322 0.000 1.285 142 H CB -0.308 29.695 29.762 0.403 0.000 1.368 142 H HN 0.254 nan 8.280 nan 0.000 0.495 143 I N -0.236 120.577 120.570 0.404 0.000 2.179 143 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 143 I C 2.695 178.991 176.117 0.298 0.000 1.088 143 I CA 1.344 62.826 61.300 0.304 0.000 1.357 143 I CB -0.360 37.769 38.000 0.215 0.000 1.051 143 I HN 0.301 nan 8.210 nan 0.000 0.409 144 W N 1.980 123.371 121.300 0.151 0.000 2.318 144 W HA -0.263 4.397 4.660 -0.000 0.000 0.313 144 W C 2.279 178.862 176.519 0.106 0.000 1.221 144 W CA 1.616 59.024 57.345 0.105 0.000 1.266 144 W CB -0.550 28.950 29.460 0.065 0.000 1.150 144 W HN 0.009 nan 8.180 nan 0.000 0.496 145 M N -0.819 118.460 119.600 -0.535 0.000 2.099 145 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 145 M C 2.140 178.196 176.300 -0.408 0.000 1.067 145 M CA 1.778 56.589 55.300 -0.815 0.000 1.124 145 M CB -0.911 31.207 32.600 -0.802 0.000 1.353 145 M HN -0.052 nan 8.290 nan 0.000 0.410 146 F N 0.543 120.454 119.950 -0.065 0.000 2.206 146 F HA -0.102 4.425 4.527 0.000 0.000 0.298 146 F C 2.447 178.315 175.800 0.113 0.000 1.090 146 F CA 0.995 59.013 58.000 0.031 0.000 1.323 146 F CB -0.429 38.572 39.000 0.002 0.000 1.028 146 F HN -0.040 nan 8.300 nan 0.000 0.492 147 K N 0.415 120.961 120.400 0.243 0.000 2.063 147 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 147 K C 2.316 179.001 176.600 0.142 0.000 1.048 147 K CA 1.274 57.675 56.287 0.189 0.000 0.928 147 K CB -0.880 31.729 32.500 0.182 0.000 0.713 147 K HN 0.267 nan 8.250 nan 0.000 0.442 148 A N 0.885 123.747 122.820 0.071 0.000 1.933 148 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 148 A C 2.061 179.672 177.584 0.045 0.000 1.175 148 A CA 1.258 53.317 52.037 0.037 0.000 0.628 148 A CB -0.722 18.233 19.000 -0.076 0.000 0.814 148 A HN 0.347 nan 8.150 nan 0.000 0.444 149 F N 0.433 120.339 119.950 -0.073 0.000 2.126 149 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 149 F C 1.498 177.312 175.800 0.023 0.000 1.096 149 F CA 1.607 59.584 58.000 -0.040 0.000 1.255 149 F CB -0.135 38.839 39.000 -0.044 0.000 0.997 149 F HN 0.110 nan 8.300 nan 0.000 0.479 150 L N 0.214 121.513 121.223 0.126 0.000 2.627 150 L HA 0.214 4.554 4.340 -0.000 0.000 0.233 150 L C 1.566 178.427 176.870 -0.014 0.000 1.144 150 L CA 0.567 55.437 54.840 0.051 0.000 0.892 150 L CB -0.953 41.217 42.059 0.184 0.000 1.039 150 L HN 0.458 nan 8.230 nan 0.000 0.442 151 G N 0.390 109.170 108.800 -0.033 0.000 2.160 151 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 151 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 151 G C 0.183 175.100 174.900 0.029 0.000 1.008 151 G CA 0.157 45.248 45.100 -0.015 0.000 0.724 151 G HN 0.399 nan 8.290 nan 0.000 0.514 152 K N -0.274 120.163 120.400 0.061 0.000 2.328 152 K HA 0.767 5.087 4.320 -0.000 0.000 0.246 152 K C 0.533 177.199 176.600 0.109 0.000 0.955 152 K CA -0.311 56.023 56.287 0.078 0.000 0.817 152 K CB 1.952 34.502 32.500 0.082 0.000 1.208 152 K HN 0.470 nan 8.250 nan 0.000 0.432 153 A N 2.072 124.955 122.820 0.104 0.000 2.386 153 A HA 0.219 4.539 4.320 -0.000 0.000 0.248 153 A C -1.828 175.844 177.584 0.147 0.000 1.082 153 A CA -0.997 51.117 52.037 0.127 0.000 0.789 153 A CB -0.195 18.858 19.000 0.089 0.000 1.025 153 A HN 0.474 nan 8.150 nan 0.000 0.490 154 P HA -0.097 nan 4.420 nan 0.000 0.216 154 P C 0.780 178.162 177.300 0.136 0.000 1.150 154 P CA 1.195 64.416 63.100 0.202 0.000 0.837 154 P CB 0.078 31.920 31.700 0.236 0.000 0.786 155 L N -1.559 119.724 121.223 0.101 0.000 2.693 155 L HA 0.187 4.527 4.340 -0.000 0.000 0.235 155 L C 1.354 178.260 176.870 0.060 0.000 1.127 155 L CA -0.263 54.621 54.840 0.074 0.000 0.914 155 L CB -0.397 41.697 42.059 0.058 0.000 1.193 155 L HN 0.110 nan 8.230 nan 0.000 0.502 156 E N 0.000 120.239 120.200 0.065 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.431 56.400 0.052 0.000 0.976 156 E CB 0.000 29.731 29.700 0.051 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440