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 2bjy_1_B DATA FIRST_RESID 6 DATA SEQUENCE SVDTKEFLNH QVANLNVFTV KIHQIGWYMR GHNFFTLGEK MDDLYSEFGE DATA SEQUENCE QMDEVAERLL AIGGSPFSTL KEFLENASVE EAPYTKPKTM DQLMEDLVGT DATA SEQUENCE LELLRDEYKQ GIELTDKEGD DVTNDMLIAF 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 0.000 174.615 174.600 0.025 0.000 1.055 6 S CA 0.000 58.233 58.200 0.055 0.000 1.107 6 S CB 0.000 63.214 63.200 0.024 0.000 0.593 7 V N 0.003 119.942 119.914 0.041 0.000 3.572 7 V HA 0.490 4.650 4.120 0.068 0.000 0.260 7 V C 0.050 176.160 176.094 0.027 0.000 1.324 7 V CA 0.831 63.144 62.300 0.022 0.000 1.068 7 V CB 0.073 31.905 31.823 0.015 0.000 0.837 7 V HN 0.439 nan 8.190 nan 0.000 0.450 8 D N -0.057 120.376 120.400 0.054 0.000 2.256 8 D HA 0.394 5.075 4.640 0.068 0.000 0.246 8 D C 1.104 177.456 176.300 0.087 0.000 1.042 8 D CA 0.130 54.160 54.000 0.051 0.000 0.841 8 D CB 2.342 43.169 40.800 0.045 0.000 1.223 8 D HN -0.032 nan 8.370 nan 0.000 0.470 9 T N 2.361 116.953 114.554 0.063 0.000 2.699 9 T HA -0.181 4.209 4.350 0.068 0.000 0.268 9 T C 1.534 176.308 174.700 0.124 0.000 1.036 9 T CA 1.353 63.510 62.100 0.094 0.000 1.147 9 T CB -0.095 68.796 68.868 0.039 0.000 0.862 9 T HN 0.431 nan 8.240 nan 0.000 0.446 10 K N 0.799 121.235 120.400 0.062 0.000 2.032 10 K HA -0.118 4.242 4.320 0.068 0.000 0.209 10 K C 2.492 179.101 176.600 0.015 0.000 1.048 10 K CA 1.473 57.773 56.287 0.021 0.000 0.927 10 K CB -0.120 32.376 32.500 -0.006 0.000 0.712 10 K HN 0.457 nan 8.250 nan 0.000 0.441 11 E N -0.036 120.195 120.200 0.053 0.000 2.072 11 E HA -0.187 4.204 4.350 0.068 0.000 0.191 11 E C 1.895 178.565 176.600 0.116 0.000 0.985 11 E CA 0.925 57.367 56.400 0.071 0.000 0.801 11 E CB -0.150 29.605 29.700 0.092 0.000 0.750 11 E HN 0.230 nan 8.360 nan 0.000 0.452 12 F N 1.530 121.503 119.950 0.038 0.000 2.069 12 F HA -0.242 4.325 4.527 0.068 0.000 0.298 12 F C 1.985 177.837 175.800 0.088 0.000 1.113 12 F CA 1.100 59.133 58.000 0.055 0.000 1.214 12 F CB -0.186 38.822 39.000 0.012 0.000 0.978 12 F HN -0.054 nan 8.300 nan 0.000 0.474 13 L N 0.987 122.200 121.223 -0.017 0.000 2.042 13 L HA -0.263 4.118 4.340 0.068 0.000 0.210 13 L C 2.253 179.042 176.870 -0.135 0.000 1.076 13 L CA 1.713 56.495 54.840 -0.097 0.000 0.749 13 L CB -1.721 40.356 42.059 0.030 0.000 0.893 13 L HN 0.227 nan 8.230 nan 0.000 0.432 14 N N -1.442 117.182 118.700 -0.127 0.000 2.166 14 N HA -0.234 4.547 4.740 0.068 0.000 0.186 14 N C 2.034 177.587 175.510 0.071 0.000 1.019 14 N CA 1.062 53.974 53.050 -0.230 0.000 0.856 14 N CB -0.217 37.877 38.487 -0.655 0.000 0.993 14 N HN 0.461 nan 8.380 nan 0.000 0.426 15 H N 0.097 119.181 119.070 0.024 0.000 2.421 15 H HA -0.022 4.575 4.556 0.068 0.000 0.298 15 H C 1.044 176.336 175.328 -0.059 0.000 1.087 15 H CA 1.187 57.277 56.048 0.070 0.000 1.330 15 H CB 0.491 30.231 29.762 -0.036 0.000 1.388 15 H HN 0.261 nan 8.280 nan 0.000 0.526 16 Q N 0.202 119.910 119.800 -0.153 0.000 2.187 16 Q HA -0.033 4.348 4.340 0.068 0.000 0.199 16 Q C 2.731 178.666 176.000 -0.107 0.000 0.957 16 Q CA 0.485 56.203 55.803 -0.141 0.000 0.857 16 Q CB -0.341 28.285 28.738 -0.186 0.000 0.929 16 Q HN 0.327 nan 8.270 nan 0.000 0.453 17 V N 1.624 121.487 119.914 -0.084 0.000 2.255 17 V HA -0.298 3.862 4.120 0.068 0.000 0.247 17 V C 2.410 178.338 176.094 -0.277 0.000 1.051 17 V CA 1.956 64.186 62.300 -0.116 0.000 1.018 17 V CB -1.169 30.657 31.823 0.005 0.000 0.641 17 V HN 0.336 nan 8.190 nan 0.000 0.445 18 A N 0.299 123.085 122.820 -0.057 0.000 1.859 18 A HA -0.296 4.065 4.320 0.068 0.000 0.217 18 A C 2.093 179.528 177.584 -0.249 0.000 1.198 18 A CA 2.373 54.354 52.037 -0.094 0.000 0.629 18 A CB -0.893 18.127 19.000 0.034 0.000 0.830 18 A HN 0.581 nan 8.150 nan 0.000 0.446 19 N N -0.164 118.385 118.700 -0.252 0.000 2.018 19 N HA -0.157 4.623 4.740 0.068 0.000 0.196 19 N C 1.517 176.939 175.510 -0.147 0.000 1.043 19 N CA 1.592 54.519 53.050 -0.205 0.000 0.856 19 N CB -0.634 37.748 38.487 -0.174 0.000 1.042 19 N HN 0.279 nan 8.380 nan 0.000 0.423 20 L N 1.986 123.132 121.223 -0.128 0.000 2.042 20 L HA -0.116 4.265 4.340 0.068 0.000 0.210 20 L C 1.854 178.619 176.870 -0.175 0.000 1.076 20 L CA 1.414 56.212 54.840 -0.071 0.000 0.749 20 L CB -1.186 40.844 42.059 -0.049 0.000 0.893 20 L HN 0.307 nan 8.230 nan 0.000 0.432 21 N N -0.763 117.719 118.700 -0.364 0.000 2.188 21 N HA -0.124 4.657 4.740 0.068 0.000 0.184 21 N C 1.860 177.258 175.510 -0.188 0.000 1.018 21 N CA 1.319 54.129 53.050 -0.400 0.000 0.858 21 N CB 0.051 38.048 38.487 -0.817 0.000 0.989 21 N HN 0.209 nan 8.380 nan 0.000 0.426 22 V N 1.381 121.217 119.914 -0.129 0.000 2.358 22 V HA -0.198 3.963 4.120 0.068 0.000 0.246 22 V C 2.072 178.166 176.094 -0.001 0.000 1.047 22 V CA 1.251 63.531 62.300 -0.033 0.000 1.035 22 V CB -0.669 31.139 31.823 -0.025 0.000 0.658 22 V HN 0.157 nan 8.190 nan 0.000 0.452 23 F N 1.432 121.248 119.950 -0.224 0.000 2.095 23 F HA -0.210 4.363 4.527 0.075 0.000 0.298 23 F C 2.512 178.140 175.800 -0.287 0.000 1.104 23 F CA 2.246 60.077 58.000 -0.283 0.000 1.232 23 F CB -1.023 37.751 39.000 -0.376 0.000 0.987 23 F HN 0.101 nan 8.300 nan 0.000 0.475 24 T N 0.066 114.428 114.554 -0.320 0.000 2.665 24 T HA -0.181 4.210 4.350 0.068 0.000 0.268 24 T C 2.231 176.768 174.700 -0.271 0.000 1.035 24 T CA 1.846 63.653 62.100 -0.488 0.000 1.151 24 T CB -0.584 67.953 68.868 -0.552 0.000 0.862 24 T HN 0.119 nan 8.240 nan 0.000 0.438 25 V N 1.140 120.974 119.914 -0.134 0.000 2.358 25 V HA -0.097 4.064 4.120 0.068 0.000 0.246 25 V C 2.470 178.502 176.094 -0.103 0.000 1.047 25 V CA 1.547 63.823 62.300 -0.039 0.000 1.035 25 V CB -0.455 31.399 31.823 0.052 0.000 0.658 25 V HN 0.434 nan 8.190 nan 0.000 0.452 26 K N 0.017 120.356 120.400 -0.102 0.000 2.057 26 K HA -0.152 4.208 4.320 0.068 0.000 0.207 26 K C 2.110 178.585 176.600 -0.207 0.000 1.049 26 K CA 1.608 57.843 56.287 -0.087 0.000 0.931 26 K CB -0.220 32.280 32.500 0.000 0.000 0.714 26 K HN 0.409 nan 8.250 nan 0.000 0.440 27 I N 0.198 120.547 120.570 -0.368 0.000 2.163 27 I HA -0.322 3.889 4.170 0.068 0.000 0.243 27 I C 2.200 178.091 176.117 -0.376 0.000 1.085 27 I CA 1.591 62.624 61.300 -0.445 0.000 1.347 27 I CB -0.370 37.263 38.000 -0.611 0.000 1.044 27 I HN 0.344 nan 8.210 nan 0.000 0.408 28 H N -0.263 118.475 119.070 -0.553 0.000 2.319 28 H HA -0.251 4.345 4.556 0.067 0.000 0.299 28 H C 2.351 176.948 175.328 -1.218 0.000 1.092 28 H CA 1.441 56.783 56.048 -1.176 0.000 1.302 28 H CB 0.036 28.847 29.762 -1.584 0.000 1.373 28 H HN 0.383 nan 8.280 nan 0.000 0.497 29 Q N 0.956 120.482 119.800 -0.456 0.000 2.077 29 Q HA -0.195 4.186 4.340 0.068 0.000 0.206 29 Q C 2.243 178.260 176.000 0.028 0.000 0.989 29 Q CA 1.963 57.771 55.803 0.008 0.000 0.853 29 Q CB -0.075 28.744 28.738 0.136 0.000 0.907 29 Q HN 0.518 nan 8.270 nan 0.000 0.418 30 I N 0.120 120.630 120.570 -0.101 0.000 2.179 30 I HA -0.203 4.008 4.170 0.068 0.000 0.242 30 I C 2.405 178.442 176.117 -0.133 0.000 1.088 30 I CA 1.138 62.387 61.300 -0.085 0.000 1.357 30 I CB -0.700 37.220 38.000 -0.133 0.000 1.051 30 I HN 0.388 nan 8.210 nan 0.000 0.409 31 G N 0.311 108.956 108.800 -0.259 0.000 2.418 31 G HA2 -0.219 3.782 3.960 0.068 0.000 0.217 31 G HA3 -0.219 3.782 3.960 0.068 0.000 0.217 31 G C 1.293 176.102 174.900 -0.151 0.000 1.158 31 G CA 0.325 45.255 45.100 -0.284 0.000 0.771 31 G HN 0.293 nan 8.290 nan 0.000 0.545 32 W N -0.143 121.026 121.300 -0.218 0.000 2.409 32 W HA 0.161 4.846 4.660 0.042 0.000 0.299 32 W C 2.005 178.268 176.519 -0.426 0.000 1.203 32 W CA 0.323 57.451 57.345 -0.361 0.000 1.298 32 W CB -0.971 28.160 29.460 -0.547 0.000 1.127 32 W HN 0.327 nan 8.180 nan 0.000 0.528 33 Y N 0.065 120.358 120.300 -0.011 0.000 2.478 33 Y HA 0.097 4.693 4.550 0.078 0.000 0.261 33 Y C 1.623 177.452 175.900 -0.118 0.000 1.127 33 Y CA -0.235 57.703 58.100 -0.269 0.000 1.288 33 Y CB -0.403 37.481 38.460 -0.960 0.000 1.084 33 Y HN -0.270 nan 8.280 nan 0.000 0.530 34 M N 0.919 120.593 119.600 0.123 0.000 2.251 34 M HA 0.212 4.732 4.480 0.068 0.000 0.343 34 M C -0.521 175.962 176.300 0.306 0.000 1.245 34 M CA 1.076 56.474 55.300 0.164 0.000 1.061 34 M CB 0.610 33.237 32.600 0.045 0.000 1.723 34 M HN 0.050 nan 8.290 nan 0.000 0.449 35 R N 1.792 122.426 120.500 0.223 0.000 2.808 35 R HA 0.883 5.263 4.340 0.068 0.000 0.272 35 R C -0.445 175.934 176.300 0.131 0.000 0.995 35 R CA -0.321 55.872 56.100 0.154 0.000 0.917 35 R CB 2.394 32.744 30.300 0.083 0.000 1.217 35 R HN 1.130 nan 8.270 nan 0.000 0.471 36 G N -0.141 108.708 108.800 0.083 0.000 2.462 36 G HA2 -0.167 3.833 3.960 0.068 0.000 0.685 36 G HA3 -0.167 3.833 3.960 0.068 0.000 0.685 36 G C 0.028 175.030 174.900 0.170 0.000 1.295 36 G CA -0.573 44.559 45.100 0.053 0.000 0.941 36 G HN 0.872 nan 8.290 nan 0.000 0.554 37 H N 0.017 119.146 119.070 0.098 0.000 2.489 37 H HA -0.049 4.547 4.556 0.065 0.000 0.293 37 H C 2.240 177.666 175.328 0.162 0.000 1.066 37 H CA 1.458 57.578 56.048 0.118 0.000 1.305 37 H CB 0.174 29.996 29.762 0.100 0.000 1.386 37 H HN 0.436 nan 8.280 nan 0.000 0.551 38 N N 0.239 119.110 118.700 0.285 0.000 2.398 38 N HA -0.027 4.753 4.740 0.068 0.000 0.188 38 N C 1.009 176.607 175.510 0.147 0.000 1.122 38 N CA -0.198 53.012 53.050 0.266 0.000 0.866 38 N CB 0.042 38.765 38.487 0.393 0.000 0.970 38 N HN 0.206 nan 8.380 nan 0.000 0.462 39 F N 0.985 120.899 119.950 -0.059 0.000 2.063 39 F HA -0.303 4.245 4.527 0.036 0.000 0.298 39 F C 1.313 176.957 175.800 -0.260 0.000 1.109 39 F CA 1.780 59.631 58.000 -0.247 0.000 1.212 39 F CB -0.206 38.505 39.000 -0.481 0.000 0.973 39 F HN -0.002 nan 8.300 nan 0.000 0.480 40 F N -0.859 119.175 119.950 0.140 0.000 2.098 40 F HA -0.129 4.411 4.527 0.022 0.000 0.294 40 F C 2.831 178.598 175.800 -0.054 0.000 1.107 40 F CA 1.552 59.572 58.000 0.034 0.000 1.234 40 F CB -1.377 37.704 39.000 0.136 0.000 1.002 40 F HN -0.029 nan 8.300 nan 0.000 0.472 41 T N 0.212 114.870 114.554 0.174 0.000 2.652 41 T HA -0.185 4.206 4.350 0.068 0.000 0.267 41 T C 1.936 176.614 174.700 -0.038 0.000 1.039 41 T CA 1.495 63.640 62.100 0.074 0.000 1.153 41 T CB -0.392 68.537 68.868 0.101 0.000 0.863 41 T HN 0.004 nan 8.240 nan 0.000 0.428 42 L N 1.012 122.177 121.223 -0.097 0.000 2.217 42 L HA 0.262 4.642 4.340 0.068 0.000 0.211 42 L C 2.789 179.536 176.870 -0.205 0.000 1.107 42 L CA 1.573 56.313 54.840 -0.167 0.000 0.783 42 L CB -1.275 40.665 42.059 -0.199 0.000 0.919 42 L HN 0.454 nan 8.230 nan 0.000 0.442 43 G N -1.081 107.530 108.800 -0.315 0.000 2.421 43 G HA2 -0.239 3.761 3.960 0.068 0.000 0.216 43 G HA3 -0.239 3.761 3.960 0.068 0.000 0.216 43 G C 1.528 176.315 174.900 -0.188 0.000 1.171 43 G CA 0.592 45.459 45.100 -0.388 0.000 0.775 43 G HN 0.415 nan 8.290 nan 0.000 0.543 44 E N -0.030 120.111 120.200 -0.098 0.000 2.077 44 E HA -0.093 4.297 4.350 0.068 0.000 0.193 44 E C 2.420 179.003 176.600 -0.028 0.000 0.989 44 E CA 1.072 57.452 56.400 -0.033 0.000 0.800 44 E CB -0.030 29.674 29.700 0.007 0.000 0.746 44 E HN 0.242 nan 8.360 nan 0.000 0.452 45 K N 0.141 120.520 120.400 -0.035 0.000 2.097 45 K HA -0.081 4.280 4.320 0.068 0.000 0.205 45 K C 1.869 178.476 176.600 0.012 0.000 1.050 45 K CA 1.018 57.313 56.287 0.014 0.000 0.938 45 K CB 0.112 32.626 32.500 0.024 0.000 0.718 45 K HN 0.017 nan 8.250 nan 0.000 0.442 46 M N 0.974 120.531 119.600 -0.071 0.000 2.175 46 M HA -0.108 4.412 4.480 0.068 0.000 0.264 46 M C 1.183 177.429 176.300 -0.090 0.000 1.063 46 M CA 1.468 56.687 55.300 -0.135 0.000 1.119 46 M CB -0.850 31.624 32.600 -0.209 0.000 1.377 46 M HN 0.094 nan 8.290 nan 0.000 0.415 47 D N 0.927 121.289 120.400 -0.062 0.000 2.104 47 D HA -0.165 4.515 4.640 0.068 0.000 0.194 47 D C 1.552 177.872 176.300 0.034 0.000 0.994 47 D CA 1.312 55.303 54.000 -0.014 0.000 0.830 47 D CB -0.272 40.519 40.800 -0.014 0.000 0.959 47 D HN 0.298 nan 8.370 nan 0.000 0.452 48 D N 0.009 120.425 120.400 0.027 0.000 2.097 48 D HA -0.109 4.572 4.640 0.068 0.000 0.195 48 D C 2.172 178.500 176.300 0.047 0.000 0.989 48 D CA 0.329 54.358 54.000 0.048 0.000 0.827 48 D CB -0.370 40.472 40.800 0.070 0.000 0.966 48 D HN 0.081 nan 8.370 nan 0.000 0.456 49 L N -0.065 121.170 121.223 0.021 0.000 2.042 49 L HA -0.181 4.200 4.340 0.068 0.000 0.210 49 L C 2.243 179.114 176.870 0.002 0.000 1.076 49 L CA 1.365 56.213 54.840 0.012 0.000 0.749 49 L CB -0.959 40.996 42.059 -0.174 0.000 0.893 49 L HN 0.127 nan 8.230 nan 0.000 0.432 50 Y N -0.399 119.776 120.300 -0.208 0.000 2.145 50 Y HA -0.289 4.310 4.550 0.081 0.000 0.286 50 Y C 2.702 178.503 175.900 -0.165 0.000 1.145 50 Y CA 1.982 59.914 58.100 -0.279 0.000 1.148 50 Y CB -0.153 38.081 38.460 -0.377 0.000 0.981 50 Y HN 0.145 nan 8.280 nan 0.000 0.507 51 S N -0.109 115.621 115.700 0.049 0.000 2.356 51 S HA -0.248 4.263 4.470 0.068 0.000 0.223 51 S C 1.941 176.481 174.600 -0.101 0.000 1.032 51 S CA 1.522 59.717 58.200 -0.009 0.000 1.005 51 S CB -0.437 62.785 63.200 0.037 0.000 0.867 51 S HN 0.598 nan 8.310 nan 0.000 0.449 52 E N 0.143 120.278 120.200 -0.107 0.000 2.051 52 E HA -0.142 4.249 4.350 0.068 0.000 0.192 52 E C 1.618 177.967 176.600 -0.419 0.000 0.991 52 E CA 1.145 57.407 56.400 -0.230 0.000 0.799 52 E CB -0.158 29.398 29.700 -0.240 0.000 0.748 52 E HN 0.530 nan 8.360 nan 0.000 0.449 53 F N 0.171 119.989 119.950 -0.220 0.000 2.325 53 F HA 0.040 4.605 4.527 0.063 0.000 0.299 53 F C 2.315 177.922 175.800 -0.321 0.000 1.090 53 F CA 0.987 58.830 58.000 -0.261 0.000 1.392 53 F CB -0.535 38.319 39.000 -0.244 0.000 1.053 53 F HN 0.141 nan 8.300 nan 0.000 0.521 54 G N -0.356 108.278 108.800 -0.276 0.000 2.418 54 G HA2 -0.223 3.778 3.960 0.068 0.000 0.217 54 G HA3 -0.223 3.778 3.960 0.068 0.000 0.217 54 G C 1.537 176.319 174.900 -0.196 0.000 1.158 54 G CA 0.764 45.676 45.100 -0.313 0.000 0.771 54 G HN 0.314 nan 8.290 nan 0.000 0.545 55 E N -0.327 119.769 120.200 -0.173 0.000 2.077 55 E HA -0.137 4.254 4.350 0.068 0.000 0.193 55 E C 2.457 178.972 176.600 -0.141 0.000 0.989 55 E CA 1.102 57.432 56.400 -0.117 0.000 0.800 55 E CB -0.119 29.534 29.700 -0.079 0.000 0.746 55 E HN 0.581 nan 8.360 nan 0.000 0.452 56 Q N 0.117 119.736 119.800 -0.302 0.000 2.061 56 Q HA -0.237 4.144 4.340 0.068 0.000 0.204 56 Q C 2.224 178.027 176.000 -0.327 0.000 0.984 56 Q CA 1.592 57.037 55.803 -0.596 0.000 0.846 56 Q CB -0.081 28.113 28.738 -0.907 0.000 0.902 56 Q HN 0.248 nan 8.270 nan 0.000 0.421 57 M N 0.737 120.213 119.600 -0.207 0.000 2.065 57 M HA -0.224 4.296 4.480 0.068 0.000 0.259 57 M C 1.537 177.788 176.300 -0.081 0.000 1.069 57 M CA 2.308 57.526 55.300 -0.137 0.000 1.110 57 M CB -0.781 31.719 32.600 -0.168 0.000 1.328 57 M HN 0.256 nan 8.290 nan 0.000 0.405 58 D N -0.127 120.232 120.400 -0.068 0.000 2.123 58 D HA -0.179 4.501 4.640 0.068 0.000 0.196 58 D C 1.801 178.113 176.300 0.020 0.000 0.992 58 D CA 1.709 55.697 54.000 -0.020 0.000 0.833 58 D CB -0.031 40.759 40.800 -0.017 0.000 0.954 58 D HN 0.526 nan 8.370 nan 0.000 0.455 59 E N -0.631 119.601 120.200 0.052 0.000 2.077 59 E HA -0.134 4.257 4.350 0.068 0.000 0.193 59 E C 2.277 178.966 176.600 0.149 0.000 0.989 59 E CA 0.738 57.221 56.400 0.139 0.000 0.800 59 E CB 0.108 29.991 29.700 0.305 0.000 0.746 59 E HN 0.158 nan 8.360 nan 0.000 0.452 60 V N 1.178 121.175 119.914 0.138 0.000 2.295 60 V HA -0.290 3.871 4.120 0.068 0.000 0.246 60 V C 2.282 178.403 176.094 0.044 0.000 1.049 60 V CA 1.946 64.313 62.300 0.111 0.000 1.024 60 V CB -0.639 31.217 31.823 0.055 0.000 0.648 60 V HN 0.337 nan 8.190 nan 0.000 0.447 61 A N -0.560 122.272 122.820 0.020 0.000 1.898 61 A HA -0.223 4.137 4.320 0.068 0.000 0.216 61 A C 2.152 179.746 177.584 0.017 0.000 1.181 61 A CA 1.782 53.825 52.037 0.011 0.000 0.620 61 A CB -0.451 18.560 19.000 0.018 0.000 0.819 61 A HN 0.631 nan 8.150 nan 0.000 0.442 62 E N -0.996 119.221 120.200 0.028 0.000 2.150 62 E HA -0.189 4.202 4.350 0.068 0.000 0.193 62 E C 2.259 178.873 176.600 0.023 0.000 0.985 62 E CA 1.029 57.444 56.400 0.025 0.000 0.814 62 E CB -0.094 29.623 29.700 0.029 0.000 0.752 62 E HN 0.427 nan 8.360 nan 0.000 0.466 63 R N 1.281 121.801 120.500 0.033 0.000 2.075 63 R HA -0.121 4.260 4.340 0.068 0.000 0.232 63 R C 2.165 178.473 176.300 0.014 0.000 1.126 63 R CA 0.884 56.998 56.100 0.025 0.000 0.963 63 R CB -0.775 29.547 30.300 0.037 0.000 0.858 63 R HN 0.174 nan 8.270 nan 0.000 0.435 64 L N -0.024 121.205 121.223 0.010 0.000 2.012 64 L HA -0.126 4.254 4.340 0.068 0.000 0.210 64 L C 1.757 178.620 176.870 -0.013 0.000 1.073 64 L CA 1.714 56.549 54.840 -0.009 0.000 0.748 64 L CB -0.812 41.227 42.059 -0.033 0.000 0.891 64 L HN 0.226 nan 8.230 nan 0.000 0.431 65 L N 0.065 121.284 121.223 -0.007 0.000 2.012 65 L HA -0.151 4.230 4.340 0.068 0.000 0.210 65 L C 2.742 179.611 176.870 -0.002 0.000 1.073 65 L CA 2.092 56.929 54.840 -0.004 0.000 0.748 65 L CB -1.932 40.129 42.059 0.003 0.000 0.891 65 L HN 0.423 nan 8.230 nan 0.000 0.431 66 A N -0.148 122.673 122.820 0.001 0.000 2.024 66 A HA -0.164 4.197 4.320 0.068 0.000 0.220 66 A C 1.938 179.521 177.584 -0.002 0.000 1.164 66 A CA 1.706 53.744 52.037 0.001 0.000 0.643 66 A CB -0.820 18.181 19.000 0.002 0.000 0.806 66 A HN 0.596 nan 8.150 nan 0.000 0.451 67 I N -5.021 115.547 120.570 -0.002 0.000 3.861 67 I HA 0.510 4.721 4.170 0.068 0.000 0.329 67 I C 1.040 177.154 176.117 -0.005 0.000 1.321 67 I CA 0.525 61.823 61.300 -0.003 0.000 1.126 67 I CB -0.194 37.806 38.000 -0.001 0.000 1.018 67 I HN 0.311 nan 8.210 nan 0.000 0.407 68 G N 0.990 109.786 108.800 -0.007 0.000 2.141 68 G HA2 -0.204 3.797 3.960 0.068 0.000 0.242 68 G HA3 -0.204 3.797 3.960 0.068 0.000 0.242 68 G C 0.504 175.396 174.900 -0.014 0.000 0.982 68 G CA -0.183 44.913 45.100 -0.008 0.000 0.662 68 G HN 0.850 nan 8.290 nan 0.000 0.527 69 G N -0.671 108.116 108.800 -0.022 0.000 2.547 69 G HA2 0.566 4.567 3.960 0.068 0.000 0.291 69 G HA3 0.566 4.567 3.960 0.068 0.000 0.291 69 G C -0.047 174.825 174.900 -0.048 0.000 1.211 69 G CA 0.461 45.536 45.100 -0.041 0.000 0.950 69 G HN 0.852 nan 8.290 nan 0.000 0.504 70 S N 2.139 117.791 115.700 -0.079 0.000 2.718 70 S HA 0.430 4.941 4.470 0.068 0.000 0.294 70 S C -2.492 172.019 174.600 -0.148 0.000 1.157 70 S CA -0.715 57.440 58.200 -0.075 0.000 1.121 70 S CB 1.913 65.085 63.200 -0.048 0.000 1.015 70 S HN 0.539 nan 8.310 nan 0.000 0.479 71 P HA 0.173 nan 4.420 nan 0.000 0.271 71 P C -0.466 176.824 177.300 -0.015 0.000 1.216 71 P CA -0.347 62.683 63.100 -0.118 0.000 0.776 71 P CB 0.269 31.969 31.700 0.000 0.000 0.881 72 F N 1.317 121.349 119.950 0.138 0.000 2.607 72 F HA -0.003 4.564 4.527 0.067 0.000 0.374 72 F C 1.688 177.596 175.800 0.179 0.000 1.104 72 F CA 0.437 58.515 58.000 0.130 0.000 1.296 72 F CB 0.098 39.244 39.000 0.244 0.000 1.085 72 F HN 0.357 nan 8.300 nan 0.000 0.584 73 S N -0.099 115.665 115.700 0.106 0.000 3.021 73 S HA 0.237 4.748 4.470 0.068 0.000 0.252 73 S C -0.314 174.153 174.600 -0.221 0.000 0.996 73 S CA -0.035 58.185 58.200 0.032 0.000 1.084 73 S CB 0.050 63.296 63.200 0.076 0.000 1.021 73 S HN 0.754 nan 8.310 nan 0.000 0.566 74 T N -1.405 112.752 114.554 -0.662 0.000 2.894 74 T HA 0.636 5.026 4.350 0.068 0.000 0.309 74 T C 0.554 174.658 174.700 -0.992 0.000 1.208 74 T CA -0.809 60.947 62.100 -0.574 0.000 1.016 74 T CB 0.897 69.583 68.868 -0.304 0.000 1.192 74 T HN -0.068 nan 8.240 nan 0.000 0.491 75 L N 1.458 122.398 121.223 -0.471 0.000 2.042 75 L HA 0.105 4.486 4.340 0.068 0.000 0.210 75 L C 2.813 179.564 176.870 -0.199 0.000 1.076 75 L CA 1.717 56.428 54.840 -0.216 0.000 0.749 75 L CB -0.690 41.366 42.059 -0.005 0.000 0.893 75 L HN 0.815 nan 8.230 nan 0.000 0.432 76 K N -0.110 120.167 120.400 -0.205 0.000 2.032 76 K HA -0.218 4.143 4.320 0.068 0.000 0.209 76 K C 2.046 178.511 176.600 -0.225 0.000 1.048 76 K CA 1.717 57.909 56.287 -0.159 0.000 0.927 76 K CB -0.013 32.413 32.500 -0.122 0.000 0.712 76 K HN 0.388 nan 8.250 nan 0.000 0.441 77 E N -0.449 119.541 120.200 -0.349 0.000 2.110 77 E HA -0.162 4.229 4.350 0.068 0.000 0.193 77 E C 1.890 178.228 176.600 -0.436 0.000 0.988 77 E CA 1.391 57.513 56.400 -0.464 0.000 0.804 77 E CB -0.139 29.291 29.700 -0.450 0.000 0.745 77 E HN 0.353 nan 8.360 nan 0.000 0.458 78 F N 0.638 120.457 119.950 -0.218 0.000 2.134 78 F HA -0.179 4.389 4.527 0.068 0.000 0.299 78 F C 2.381 178.073 175.800 -0.180 0.000 1.097 78 F CA 0.273 58.168 58.000 -0.174 0.000 1.264 78 F CB -0.145 38.814 39.000 -0.067 0.000 1.001 78 F HN 0.013 nan 8.300 nan 0.000 0.479 79 L N 0.244 121.486 121.223 0.031 0.000 2.093 79 L HA -0.168 4.213 4.340 0.068 0.000 0.208 79 L C 2.387 179.217 176.870 -0.066 0.000 1.085 79 L CA 1.252 56.085 54.840 -0.011 0.000 0.755 79 L CB -0.355 41.700 42.059 -0.006 0.000 0.904 79 L HN 0.168 nan 8.230 nan 0.000 0.435 80 E N -0.258 119.867 120.200 -0.126 0.000 2.268 80 E HA -0.167 4.223 4.350 0.068 0.000 0.195 80 E C 0.989 177.506 176.600 -0.140 0.000 0.995 80 E CA 1.100 57.421 56.400 -0.130 0.000 0.836 80 E CB -0.139 29.469 29.700 -0.152 0.000 0.763 80 E HN 0.659 nan 8.360 nan 0.000 0.491 81 N N 0.034 118.611 118.700 -0.204 0.000 2.210 81 N HA 0.130 4.911 4.740 0.068 0.000 0.203 81 N C 0.052 175.472 175.510 -0.149 0.000 1.175 81 N CA 0.169 53.124 53.050 -0.157 0.000 0.894 81 N CB 0.753 39.038 38.487 -0.338 0.000 1.041 81 N HN -0.006 nan 8.380 nan 0.000 0.506 82 A N 0.578 123.294 122.820 -0.173 0.000 2.425 82 A HA 0.323 4.684 4.320 0.068 0.000 0.249 82 A C 1.151 178.680 177.584 -0.091 0.000 1.084 82 A CA -0.131 51.760 52.037 -0.243 0.000 0.781 82 A CB 0.244 19.157 19.000 -0.145 0.000 1.019 82 A HN 0.307 nan 8.150 nan 0.000 0.490 83 S N 1.011 116.681 115.700 -0.050 0.000 2.503 83 S HA 0.103 4.614 4.470 0.068 0.000 0.215 83 S C 0.369 174.970 174.600 0.002 0.000 1.003 83 S CA 0.215 58.469 58.200 0.090 0.000 0.910 83 S CB -0.303 63.051 63.200 0.257 0.000 0.790 83 S HN 0.453 nan 8.310 nan 0.000 0.514 84 V N 3.290 123.167 119.914 -0.060 0.000 2.479 84 V HA 0.193 4.353 4.120 0.068 0.000 0.281 84 V C 0.246 176.307 176.094 -0.056 0.000 1.031 84 V CA -0.004 62.243 62.300 -0.090 0.000 1.038 84 V CB 0.365 32.104 31.823 -0.139 0.000 0.981 84 V HN 0.460 nan 8.190 nan 0.000 0.478 85 E N 4.365 124.537 120.200 -0.046 0.000 2.277 85 E HA 0.517 4.908 4.350 0.068 0.000 0.274 85 E C -0.362 176.228 176.600 -0.017 0.000 1.022 85 E CA -0.545 55.840 56.400 -0.026 0.000 0.853 85 E CB 1.472 31.159 29.700 -0.022 0.000 1.086 85 E HN 0.876 nan 8.360 nan 0.000 0.397 86 E N 0.242 120.440 120.200 -0.003 0.000 2.317 86 E HA 0.740 5.131 4.350 0.068 0.000 0.270 86 E C -1.617 174.991 176.600 0.013 0.000 0.885 86 E CA -1.267 55.140 56.400 0.013 0.000 0.760 86 E CB 1.877 31.594 29.700 0.028 0.000 1.227 86 E HN 0.394 nan 8.360 nan 0.000 0.434 87 A N 2.911 125.743 122.820 0.019 0.000 2.398 87 A HA 0.607 4.967 4.320 0.068 0.000 0.301 87 A C -2.561 175.037 177.584 0.023 0.000 1.041 87 A CA -1.596 50.445 52.037 0.007 0.000 0.711 87 A CB 0.947 19.937 19.000 -0.017 0.000 1.240 87 A HN 0.602 nan 8.150 nan 0.000 0.420 88 P HA 0.033 nan 4.420 nan 0.000 0.268 88 P C -1.005 176.290 177.300 -0.009 0.000 1.205 88 P CA 0.240 63.362 63.100 0.036 0.000 0.771 88 P CB 0.284 31.999 31.700 0.026 0.000 0.858 89 Y N 2.465 122.661 120.300 -0.173 0.000 2.613 89 Y HA 0.084 4.680 4.550 0.076 0.000 0.354 89 Y C 1.427 177.157 175.900 -0.282 0.000 1.063 89 Y CA 0.613 58.499 58.100 -0.358 0.000 1.384 89 Y CB 0.165 38.080 38.460 -0.908 0.000 1.199 89 Y HN 0.444 nan 8.280 nan 0.000 0.517 90 T N 0.912 115.251 114.554 -0.359 0.000 3.156 90 T HA 0.247 4.637 4.350 0.068 0.000 0.236 90 T C 0.261 174.762 174.700 -0.332 0.000 0.978 90 T CA -0.205 61.753 62.100 -0.235 0.000 1.240 90 T CB -0.010 68.780 68.868 -0.130 0.000 0.951 90 T HN 0.268 nan 8.240 nan 0.000 0.420 91 K N 2.906 123.073 120.400 -0.389 0.000 2.270 91 K HA 0.414 4.774 4.320 0.068 0.000 0.276 91 K C -2.779 173.486 176.600 -0.558 0.000 1.023 91 K CA -1.849 54.235 56.287 -0.338 0.000 0.955 91 K CB 0.385 32.741 32.500 -0.239 0.000 0.975 91 K HN 0.213 nan 8.250 nan 0.000 0.471 92 P HA 0.032 nan 4.420 nan 0.000 0.268 92 P C -1.109 176.117 177.300 -0.124 0.000 1.204 92 P CA 0.008 63.024 63.100 -0.141 0.000 0.768 92 P CB 0.605 32.327 31.700 0.036 0.000 0.842 93 K N 1.239 121.657 120.400 0.031 0.000 2.328 93 K HA 0.502 4.863 4.320 0.068 0.000 0.246 93 K C 0.012 176.699 176.600 0.145 0.000 0.955 93 K CA -0.779 55.547 56.287 0.065 0.000 0.817 93 K CB 1.474 34.012 32.500 0.063 0.000 1.208 93 K HN 0.343 nan 8.250 nan 0.000 0.432 94 T N 0.296 114.904 114.554 0.091 0.000 2.788 94 T HA 0.055 4.445 4.350 0.068 0.000 0.287 94 T C 1.262 176.032 174.700 0.115 0.000 1.007 94 T CA -0.643 61.511 62.100 0.090 0.000 1.005 94 T CB 0.493 69.395 68.868 0.057 0.000 1.012 94 T HN 0.526 nan 8.240 nan 0.000 0.530 95 M N 0.718 120.390 119.600 0.121 0.000 2.108 95 M HA -0.090 4.430 4.480 0.068 0.000 0.261 95 M C 1.496 177.898 176.300 0.171 0.000 1.066 95 M CA 1.611 57.004 55.300 0.155 0.000 1.107 95 M CB -0.869 31.851 32.600 0.200 0.000 1.356 95 M HN 0.592 nan 8.290 nan 0.000 0.406 96 D N -0.484 120.003 120.400 0.145 0.000 2.123 96 D HA -0.180 4.500 4.640 0.068 0.000 0.196 96 D C 2.048 178.406 176.300 0.096 0.000 0.992 96 D CA 1.372 55.449 54.000 0.129 0.000 0.833 96 D CB -0.257 40.587 40.800 0.073 0.000 0.954 96 D HN 0.535 nan 8.370 nan 0.000 0.455 97 Q N -0.209 119.635 119.800 0.073 0.000 2.079 97 Q HA -0.057 4.323 4.340 0.068 0.000 0.200 97 Q C 2.507 178.538 176.000 0.052 0.000 0.974 97 Q CA 0.679 56.512 55.803 0.051 0.000 0.840 97 Q CB -0.060 28.700 28.738 0.037 0.000 0.898 97 Q HN 0.313 nan 8.270 nan 0.000 0.430 98 L N -0.194 121.073 121.223 0.074 0.000 2.017 98 L HA -0.192 4.188 4.340 0.068 0.000 0.208 98 L C 2.438 179.312 176.870 0.008 0.000 1.073 98 L CA 0.726 55.601 54.840 0.057 0.000 0.745 98 L CB -0.378 41.731 42.059 0.085 0.000 0.894 98 L HN 0.330 nan 8.230 nan 0.000 0.432 99 M N -0.476 119.146 119.600 0.038 0.000 2.159 99 M HA -0.190 4.331 4.480 0.068 0.000 0.263 99 M C 2.099 178.407 176.300 0.013 0.000 1.063 99 M CA 1.606 56.917 55.300 0.020 0.000 1.110 99 M CB -0.998 31.708 32.600 0.177 0.000 1.374 99 M HN 0.240 nan 8.290 nan 0.000 0.411 100 E N -0.050 120.175 120.200 0.041 0.000 2.106 100 E HA -0.208 4.183 4.350 0.068 0.000 0.192 100 E C 1.652 178.243 176.600 -0.014 0.000 0.984 100 E CA 1.289 57.705 56.400 0.026 0.000 0.806 100 E CB -0.069 29.651 29.700 0.033 0.000 0.750 100 E HN 0.436 nan 8.360 nan 0.000 0.458 101 D N 0.553 120.941 120.400 -0.020 0.000 2.144 101 D HA -0.146 4.535 4.640 0.068 0.000 0.199 101 D C 1.868 178.124 176.300 -0.073 0.000 0.984 101 D CA 0.639 54.615 54.000 -0.038 0.000 0.834 101 D CB -0.038 40.750 40.800 -0.019 0.000 0.955 101 D HN 0.092 nan 8.370 nan 0.000 0.465 102 L N -0.090 121.075 121.223 -0.098 0.000 1.994 102 L HA -0.165 4.216 4.340 0.068 0.000 0.208 102 L C 2.303 179.058 176.870 -0.191 0.000 1.071 102 L CA 1.206 55.954 54.840 -0.154 0.000 0.745 102 L CB -0.385 41.474 42.059 -0.332 0.000 0.892 102 L HN 0.030 nan 8.230 nan 0.000 0.431 103 V N 0.225 120.052 119.914 -0.146 0.000 2.287 103 V HA -0.240 3.920 4.120 0.068 0.000 0.248 103 V C 2.722 178.760 176.094 -0.093 0.000 1.053 103 V CA 1.885 64.139 62.300 -0.077 0.000 1.027 103 V CB -1.492 30.345 31.823 0.023 0.000 0.646 103 V HN 0.667 nan 8.190 nan 0.000 0.447 104 G N -0.280 108.469 108.800 -0.084 0.000 2.469 104 G HA2 -0.292 3.709 3.960 0.068 0.000 0.219 104 G HA3 -0.292 3.709 3.960 0.068 0.000 0.219 104 G C 1.683 176.487 174.900 -0.160 0.000 1.150 104 G CA 1.777 46.823 45.100 -0.090 0.000 0.763 104 G HN 0.491 nan 8.290 nan 0.000 0.561 105 T N 1.254 115.664 114.554 -0.239 0.000 2.777 105 T HA -0.006 4.384 4.350 0.068 0.000 0.266 105 T C 2.456 176.799 174.700 -0.594 0.000 1.040 105 T CA 0.955 62.800 62.100 -0.424 0.000 1.141 105 T CB -0.209 68.348 68.868 -0.519 0.000 0.868 105 T HN 0.161 nan 8.240 nan 0.000 0.444 106 L N 0.721 121.623 121.223 -0.535 0.000 2.042 106 L HA -0.133 4.248 4.340 0.068 0.000 0.210 106 L C 2.731 179.452 176.870 -0.248 0.000 1.076 106 L CA 1.492 56.074 54.840 -0.430 0.000 0.749 106 L CB -0.571 41.371 42.059 -0.194 0.000 0.893 106 L HN 0.319 nan 8.230 nan 0.000 0.432 107 E N 0.058 120.163 120.200 -0.158 0.000 2.077 107 E HA -0.264 4.126 4.350 0.068 0.000 0.193 107 E C 2.242 178.784 176.600 -0.096 0.000 0.989 107 E CA 1.207 57.557 56.400 -0.083 0.000 0.800 107 E CB -0.203 29.472 29.700 -0.042 0.000 0.746 107 E HN 0.428 nan 8.360 nan 0.000 0.452 108 L N 0.944 122.084 121.223 -0.140 0.000 2.012 108 L HA -0.223 4.158 4.340 0.068 0.000 0.210 108 L C 2.205 179.005 176.870 -0.117 0.000 1.073 108 L CA 1.293 56.066 54.840 -0.112 0.000 0.748 108 L CB -0.112 41.864 42.059 -0.138 0.000 0.891 108 L HN 0.167 nan 8.230 nan 0.000 0.431 109 L N -0.473 120.596 121.223 -0.257 0.000 2.046 109 L HA -0.223 4.158 4.340 0.068 0.000 0.208 109 L C 2.876 179.562 176.870 -0.307 0.000 1.077 109 L CA 1.431 56.062 54.840 -0.349 0.000 0.747 109 L CB -0.738 40.957 42.059 -0.607 0.000 0.896 109 L HN 0.363 nan 8.230 nan 0.000 0.432 110 R N 0.587 120.970 120.500 -0.196 0.000 2.094 110 R HA -0.212 4.169 4.340 0.068 0.000 0.239 110 R C 1.863 178.204 176.300 0.067 0.000 1.137 110 R CA 2.339 58.413 56.100 -0.043 0.000 0.943 110 R CB -0.319 29.982 30.300 0.002 0.000 0.850 110 R HN 0.343 nan 8.270 nan 0.000 0.433 111 D N 0.340 120.769 120.400 0.048 0.000 2.117 111 D HA -0.152 4.528 4.640 0.068 0.000 0.197 111 D C 1.874 178.259 176.300 0.141 0.000 0.987 111 D CA 1.347 55.394 54.000 0.078 0.000 0.829 111 D CB -0.256 40.572 40.800 0.046 0.000 0.961 111 D HN 0.478 nan 8.370 nan 0.000 0.460 112 E N -0.379 119.938 120.200 0.195 0.000 2.072 112 E HA -0.165 4.226 4.350 0.068 0.000 0.191 112 E C 2.076 179.023 176.600 0.578 0.000 0.985 112 E CA 0.612 57.227 56.400 0.359 0.000 0.801 112 E CB -0.110 29.807 29.700 0.363 0.000 0.750 112 E HN 0.313 nan 8.360 nan 0.000 0.452 113 Y N 1.308 121.795 120.300 0.312 0.000 2.181 113 Y HA -0.200 4.390 4.550 0.068 0.000 0.288 113 Y C 2.366 178.320 175.900 0.091 0.000 1.146 113 Y CA 1.072 59.359 58.100 0.312 0.000 1.164 113 Y CB -0.573 38.057 38.460 0.284 0.000 0.982 113 Y HN -0.073 nan 8.280 nan 0.000 0.515 114 K N 0.856 121.395 120.400 0.231 0.000 2.044 114 K HA -0.259 4.102 4.320 0.068 0.000 0.210 114 K C 2.135 178.734 176.600 -0.002 0.000 1.049 114 K CA 1.919 58.262 56.287 0.092 0.000 0.927 114 K CB -0.481 32.066 32.500 0.079 0.000 0.713 114 K HN 0.250 nan 8.250 nan 0.000 0.443 115 Q N -0.234 119.566 119.800 0.001 0.000 2.084 115 Q HA -0.026 4.355 4.340 0.068 0.000 0.202 115 Q C 1.970 177.767 176.000 -0.338 0.000 0.978 115 Q CA 2.357 58.107 55.803 -0.089 0.000 0.844 115 Q CB -1.018 27.722 28.738 0.005 0.000 0.898 115 Q HN 0.370 nan 8.270 nan 0.000 0.426 116 G N 0.373 108.759 108.800 -0.691 0.000 2.408 116 G HA2 -0.179 3.822 3.960 0.068 0.000 0.217 116 G HA3 -0.179 3.822 3.960 0.068 0.000 0.217 116 G C 1.470 175.992 174.900 -0.629 0.000 1.150 116 G CA 0.878 45.093 45.100 -1.475 0.000 0.776 116 G HN 0.420 nan 8.290 nan 0.000 0.542 117 I N 0.537 120.919 120.570 -0.315 0.000 2.179 117 I HA -0.141 4.070 4.170 0.068 0.000 0.242 117 I C 2.769 178.798 176.117 -0.147 0.000 1.088 117 I CA 1.279 62.480 61.300 -0.165 0.000 1.357 117 I CB -0.228 37.735 38.000 -0.062 0.000 1.051 117 I HN 0.234 nan 8.210 nan 0.000 0.409 118 E N 0.522 120.640 120.200 -0.138 0.000 2.058 118 E HA -0.274 4.117 4.350 0.068 0.000 0.194 118 E C 2.109 178.639 176.600 -0.116 0.000 0.997 118 E CA 1.422 57.760 56.400 -0.103 0.000 0.801 118 E CB -0.279 29.371 29.700 -0.083 0.000 0.746 118 E HN 0.317 nan 8.360 nan 0.000 0.450 119 L N 0.745 121.867 121.223 -0.169 0.000 2.017 119 L HA -0.147 4.234 4.340 0.068 0.000 0.208 119 L C 2.332 179.126 176.870 -0.128 0.000 1.073 119 L CA 2.044 56.794 54.840 -0.151 0.000 0.745 119 L CB -0.870 41.065 42.059 -0.207 0.000 0.894 119 L HN 0.013 nan 8.230 nan 0.000 0.432 120 T N -1.166 113.290 114.554 -0.164 0.000 2.915 120 T HA -0.151 4.240 4.350 0.068 0.000 0.269 120 T C 1.528 176.178 174.700 -0.084 0.000 1.071 120 T CA 1.277 63.306 62.100 -0.119 0.000 1.132 120 T CB -0.286 68.495 68.868 -0.146 0.000 0.878 120 T HN 0.528 nan 8.240 nan 0.000 0.479 121 D N 0.837 121.186 120.400 -0.085 0.000 2.097 121 D HA -0.034 4.646 4.640 0.068 0.000 0.197 121 D C 2.168 178.437 176.300 -0.050 0.000 0.984 121 D CA 1.233 55.196 54.000 -0.062 0.000 0.826 121 D CB -0.009 40.756 40.800 -0.059 0.000 0.973 121 D HN 0.322 nan 8.370 nan 0.000 0.460 122 K N 0.101 120.469 120.400 -0.053 0.000 2.063 122 K HA -0.145 4.216 4.320 0.068 0.000 0.208 122 K C 2.130 178.709 176.600 -0.035 0.000 1.048 122 K CA 1.227 57.489 56.287 -0.041 0.000 0.928 122 K CB -0.113 32.362 32.500 -0.041 0.000 0.713 122 K HN 0.161 nan 8.250 nan 0.000 0.442 123 E N -0.275 119.902 120.200 -0.039 0.000 2.418 123 E HA -0.052 4.338 4.350 0.068 0.000 0.197 123 E C 0.549 177.132 176.600 -0.028 0.000 1.026 123 E CA 0.493 56.874 56.400 -0.030 0.000 0.862 123 E CB 0.110 29.792 29.700 -0.031 0.000 0.799 123 E HN 0.439 nan 8.360 nan 0.000 0.518 124 G N 1.923 110.704 108.800 -0.032 0.000 2.198 124 G HA2 -0.279 3.721 3.960 0.068 0.000 0.260 124 G HA3 -0.279 3.721 3.960 0.068 0.000 0.260 124 G C -0.088 174.794 174.900 -0.030 0.000 1.025 124 G CA 0.476 45.558 45.100 -0.029 0.000 0.769 124 G HN 0.374 nan 8.290 nan 0.000 0.507 125 D N 0.579 120.958 120.400 -0.035 0.000 2.522 125 D HA 0.264 4.944 4.640 0.068 0.000 0.218 125 D C 1.354 177.628 176.300 -0.043 0.000 1.149 125 D CA -0.385 53.594 54.000 -0.034 0.000 0.981 125 D CB -0.092 40.690 40.800 -0.029 0.000 1.041 125 D HN 0.345 nan 8.370 nan 0.000 0.518 126 D N 1.692 122.068 120.400 -0.040 0.000 2.144 126 D HA -0.134 4.546 4.640 0.068 0.000 0.199 126 D C 1.960 178.228 176.300 -0.054 0.000 0.984 126 D CA 0.854 54.827 54.000 -0.045 0.000 0.834 126 D CB 0.629 41.407 40.800 -0.038 0.000 0.955 126 D HN 0.285 nan 8.370 nan 0.000 0.465 127 V N 1.461 121.346 119.914 -0.049 0.000 2.261 127 V HA -0.225 3.936 4.120 0.068 0.000 0.246 127 V C 2.621 178.670 176.094 -0.076 0.000 1.047 127 V CA 1.946 64.211 62.300 -0.057 0.000 1.015 127 V CB -0.840 30.957 31.823 -0.042 0.000 0.642 127 V HN 0.210 nan 8.190 nan 0.000 0.446 128 T N 0.007 114.525 114.554 -0.060 0.000 2.788 128 T HA -0.216 4.174 4.350 0.068 0.000 0.268 128 T C 1.885 176.529 174.700 -0.094 0.000 1.044 128 T CA 1.611 63.675 62.100 -0.061 0.000 1.139 128 T CB -0.527 68.328 68.868 -0.022 0.000 0.867 128 T HN 0.537 nan 8.240 nan 0.000 0.454 129 N N 1.213 119.860 118.700 -0.089 0.000 2.018 129 N HA -0.201 4.580 4.740 0.068 0.000 0.196 129 N C 1.248 176.692 175.510 -0.109 0.000 1.043 129 N CA 2.035 55.028 53.050 -0.095 0.000 0.856 129 N CB -0.202 38.239 38.487 -0.076 0.000 1.042 129 N HN 0.255 nan 8.380 nan 0.000 0.423 130 D N 0.486 120.819 120.400 -0.111 0.000 2.178 130 D HA -0.111 4.569 4.640 0.068 0.000 0.202 130 D C 1.913 178.084 176.300 -0.215 0.000 0.974 130 D CA 0.539 54.462 54.000 -0.127 0.000 0.841 130 D CB -0.207 40.532 40.800 -0.101 0.000 0.953 130 D HN 0.381 nan 8.370 nan 0.000 0.478 131 M N -0.127 119.305 119.600 -0.279 0.000 2.086 131 M HA -0.162 4.359 4.480 0.068 0.000 0.261 131 M C 1.371 177.195 176.300 -0.793 0.000 1.067 131 M CA 1.124 56.098 55.300 -0.543 0.000 1.116 131 M CB 0.036 32.398 32.600 -0.396 0.000 1.348 131 M HN 0.015 nan 8.290 nan 0.000 0.407 132 L N 0.782 121.784 121.223 -0.367 0.000 2.046 132 L HA -0.171 4.209 4.340 0.068 0.000 0.208 132 L C 2.261 179.141 176.870 0.017 0.000 1.077 132 L CA 1.756 56.511 54.840 -0.143 0.000 0.747 132 L CB -1.152 40.844 42.059 -0.104 0.000 0.896 132 L HN 0.371 nan 8.230 nan 0.000 0.432 133 I N -0.808 119.730 120.570 -0.053 0.000 2.179 133 I HA -0.312 3.898 4.170 0.068 0.000 0.242 133 I C 2.563 178.693 176.117 0.021 0.000 1.088 133 I CA 1.247 62.551 61.300 0.007 0.000 1.357 133 I CB -0.487 37.495 38.000 -0.030 0.000 1.051 133 I HN 0.210 nan 8.210 nan 0.000 0.409 134 A N 0.629 123.393 122.820 -0.094 0.000 1.933 134 A HA -0.193 4.168 4.320 0.068 0.000 0.218 134 A C 2.224 179.884 177.584 0.127 0.000 1.175 134 A CA 1.500 53.499 52.037 -0.063 0.000 0.628 134 A CB -1.037 17.845 19.000 -0.197 0.000 0.814 134 A HN 0.410 nan 8.150 nan 0.000 0.444 135 F N -0.346 119.688 119.950 0.141 0.000 2.163 135 F HA -0.112 4.456 4.527 0.069 0.000 0.297 135 F C 2.415 178.373 175.800 0.263 0.000 1.094 135 F CA 1.287 59.422 58.000 0.225 0.000 1.290 135 F CB -0.072 39.185 39.000 0.429 0.000 1.017 135 F HN 0.178 nan 8.300 nan 0.000 0.483 136 K N 1.192 121.894 120.400 0.503 0.000 2.097 136 K HA -0.169 4.192 4.320 0.068 0.000 0.206 136 K C 2.193 178.926 176.600 0.221 0.000 1.049 136 K CA 1.096 57.586 56.287 0.337 0.000 0.933 136 K CB -0.257 32.424 32.500 0.302 0.000 0.717 136 K HN 0.177 nan 8.250 nan 0.000 0.442 137 A N 0.571 123.499 122.820 0.181 0.000 1.892 137 A HA -0.226 4.135 4.320 0.068 0.000 0.218 137 A C 2.206 179.863 177.584 0.122 0.000 1.188 137 A CA 2.372 54.481 52.037 0.120 0.000 0.631 137 A CB -0.985 18.065 19.000 0.084 0.000 0.822 137 A HN 0.479 nan 8.150 nan 0.000 0.447 138 S N -0.717 115.077 115.700 0.155 0.000 2.371 138 S HA -0.057 4.453 4.470 0.068 0.000 0.224 138 S C 1.947 176.673 174.600 0.209 0.000 1.029 138 S CA 1.090 59.360 58.200 0.116 0.000 0.978 138 S CB -0.523 62.756 63.200 0.132 0.000 0.833 138 S HN 0.469 nan 8.310 nan 0.000 0.466 139 I N 1.876 122.641 120.570 0.325 0.000 2.163 139 I HA -0.210 4.001 4.170 0.068 0.000 0.243 139 I C 2.213 178.499 176.117 0.281 0.000 1.085 139 I CA 1.658 63.182 61.300 0.373 0.000 1.347 139 I CB -0.548 37.582 38.000 0.215 0.000 1.044 139 I HN 0.303 nan 8.210 nan 0.000 0.408 140 D N 0.837 121.360 120.400 0.205 0.000 2.123 140 D HA -0.197 4.483 4.640 0.068 0.000 0.196 140 D C 2.142 178.586 176.300 0.239 0.000 0.992 140 D CA 1.116 55.228 54.000 0.186 0.000 0.833 140 D CB -0.276 40.605 40.800 0.135 0.000 0.954 140 D HN 0.196 nan 8.370 nan 0.000 0.455 141 K N 0.285 120.806 120.400 0.202 0.000 2.032 141 K HA -0.148 4.212 4.320 0.068 0.000 0.209 141 K C 2.035 178.778 176.600 0.238 0.000 1.048 141 K CA 1.044 57.483 56.287 0.253 0.000 0.927 141 K CB -0.249 32.291 32.500 0.067 0.000 0.712 141 K HN 0.347 nan 8.250 nan 0.000 0.441 142 H N 0.610 119.862 119.070 0.303 0.000 2.353 142 H HA -0.079 4.518 4.556 0.068 0.000 0.300 142 H C 2.348 177.901 175.328 0.375 0.000 1.090 142 H CA 1.442 57.704 56.048 0.356 0.000 1.327 142 H CB -0.314 29.745 29.762 0.494 0.000 1.383 142 H HN 0.190 nan 8.280 nan 0.000 0.508 143 I N -0.131 120.685 120.570 0.410 0.000 2.163 143 I HA -0.306 3.905 4.170 0.068 0.000 0.243 143 I C 2.725 179.017 176.117 0.291 0.000 1.085 143 I CA 1.561 63.044 61.300 0.304 0.000 1.347 143 I CB -0.419 37.709 38.000 0.213 0.000 1.044 143 I HN 0.286 nan 8.210 nan 0.000 0.408 144 W N 1.922 123.303 121.300 0.135 0.000 2.335 144 W HA -0.259 4.444 4.660 0.072 0.000 0.311 144 W C 2.375 178.946 176.519 0.086 0.000 1.213 144 W CA 1.662 59.061 57.345 0.090 0.000 1.274 144 W CB -0.445 29.046 29.460 0.052 0.000 1.148 144 W HN -0.010 nan 8.180 nan 0.000 0.498 145 M N -0.691 118.611 119.600 -0.496 0.000 2.067 145 M HA -0.160 4.361 4.480 0.068 0.000 0.260 145 M C 2.216 178.239 176.300 -0.461 0.000 1.069 145 M CA 1.943 56.760 55.300 -0.805 0.000 1.117 145 M CB -1.166 30.998 32.600 -0.727 0.000 1.334 145 M HN -0.003 nan 8.290 nan 0.000 0.407 146 F N 0.680 120.591 119.950 -0.066 0.000 2.146 146 F HA -0.174 4.389 4.527 0.061 0.000 0.298 146 F C 2.570 178.429 175.800 0.099 0.000 1.096 146 F CA 1.063 59.076 58.000 0.022 0.000 1.275 146 F CB -0.372 38.633 39.000 0.009 0.000 1.008 146 F HN -0.004 nan 8.300 nan 0.000 0.480 147 K N 0.403 120.932 120.400 0.216 0.000 2.057 147 K HA -0.104 4.256 4.320 0.068 0.000 0.207 147 K C 2.308 178.967 176.600 0.098 0.000 1.049 147 K CA 1.236 57.618 56.287 0.159 0.000 0.931 147 K CB -0.941 31.649 32.500 0.150 0.000 0.714 147 K HN 0.256 nan 8.250 nan 0.000 0.440 148 A N 1.007 123.826 122.820 -0.002 0.000 1.877 148 A HA -0.184 4.177 4.320 0.068 0.000 0.216 148 A C 2.110 179.690 177.584 -0.007 0.000 1.186 148 A CA 1.410 53.418 52.037 -0.048 0.000 0.620 148 A CB -0.830 18.031 19.000 -0.231 0.000 0.822 148 A HN 0.337 nan 8.150 nan 0.000 0.443 149 F N 0.551 120.422 119.950 -0.132 0.000 2.120 149 F HA -0.145 4.425 4.527 0.071 0.000 0.300 149 F C 1.606 177.406 175.800 -0.001 0.000 1.095 149 F CA 1.756 59.711 58.000 -0.074 0.000 1.249 149 F CB -0.152 38.795 39.000 -0.087 0.000 0.995 149 F HN 0.126 nan 8.300 nan 0.000 0.480 150 L N 0.084 121.360 121.223 0.089 0.000 2.610 150 L HA 0.162 4.543 4.340 0.068 0.000 0.232 150 L C 1.698 178.546 176.870 -0.036 0.000 1.149 150 L CA 0.637 55.489 54.840 0.020 0.000 0.872 150 L CB -1.036 41.116 42.059 0.155 0.000 0.992 150 L HN 0.479 nan 8.230 nan 0.000 0.447 151 G N 0.416 109.187 108.800 -0.048 0.000 2.143 151 G HA2 -0.268 3.732 3.960 0.068 0.000 0.248 151 G HA3 -0.268 3.732 3.960 0.068 0.000 0.248 151 G C 0.174 175.083 174.900 0.015 0.000 0.991 151 G CA 0.102 45.185 45.100 -0.029 0.000 0.689 151 G HN 0.402 nan 8.290 nan 0.000 0.522 152 K N -0.091 120.334 120.400 0.041 0.000 2.281 152 K HA 0.776 5.137 4.320 0.068 0.000 0.242 152 K C 0.542 177.197 176.600 0.093 0.000 0.971 152 K CA -0.323 56.001 56.287 0.062 0.000 0.834 152 K CB 1.976 34.515 32.500 0.065 0.000 1.181 152 K HN 0.494 nan 8.250 nan 0.000 0.435 153 A N 2.379 125.256 122.820 0.096 0.000 2.425 153 A HA 0.156 4.516 4.320 0.068 0.000 0.242 153 A C -1.403 176.269 177.584 0.147 0.000 1.077 153 A CA -0.962 51.150 52.037 0.125 0.000 0.781 153 A CB -0.298 18.756 19.000 0.090 0.000 1.020 153 A HN 0.539 nan 8.150 nan 0.000 0.494 154 P HA -0.126 nan 4.420 nan 0.000 0.216 154 P C 0.831 178.211 177.300 0.133 0.000 1.150 154 P CA 1.281 64.502 63.100 0.203 0.000 0.837 154 P CB 0.039 31.896 31.700 0.262 0.000 0.786 155 L N -0.989 120.294 121.223 0.101 0.000 2.628 155 L HA 0.134 4.514 4.340 0.068 0.000 0.229 155 L C 1.464 178.369 176.870 0.059 0.000 1.137 155 L CA -0.384 54.499 54.840 0.072 0.000 0.909 155 L CB -0.725 41.368 42.059 0.057 0.000 1.137 155 L HN 0.034 nan 8.230 nan 0.000 0.470 156 E N 0.000 120.240 120.200 0.066 0.000 2.725 156 E HA 0.000 4.391 4.350 0.068 0.000 0.291 156 E CA 0.000 56.434 56.400 0.057 0.000 0.976 156 E CB 0.000 29.741 29.700 0.068 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440