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 2o1m_1_B DATA FIRST_RESID 14 DATA SEQUENCE KVQTITVGTG TQFPNICFID EKGDLTGYDV ELIKELDKRL PHYKFTFKTX DATA SEQUENCE EFSNLLVSLG QHKVDIVAHQ XEKSKEREKK FLFNKVAYNH FPLKITVLQN DATA SEQUENCE NDTIRGIEDL KGKRVITSAX XXGALVLKKW NEDNGRPFEI AYEXXXANET DATA SEQUENCE ANQLKSGRAD ATISTPFAVD FQNKTSTIKE KTVGNVLSNA KVYFXFNKNE DATA SEQUENCE QTLSDDIDKA LQEIIDDGTL KRLSLKWLGD 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.466 176.600 -0.223 0.000 0.988 14 K CA 0.000 56.193 56.287 -0.158 0.000 0.838 14 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 15 V N 4.157 123.959 119.914 -0.186 0.000 2.407 15 V HA 0.331 4.450 4.120 -0.001 0.000 0.291 15 V C -0.327 175.670 176.094 -0.163 0.000 1.018 15 V CA -0.699 61.486 62.300 -0.192 0.000 0.842 15 V CB 1.506 33.233 31.823 -0.159 0.000 0.996 15 V HN 0.705 nan 8.190 nan 0.000 0.426 16 Q N 2.837 122.511 119.800 -0.210 0.000 2.241 16 Q HA 0.515 4.854 4.340 -0.001 0.000 0.254 16 Q C 0.027 175.969 176.000 -0.098 0.000 0.917 16 Q CA -0.529 55.185 55.803 -0.149 0.000 0.919 16 Q CB 1.658 30.293 28.738 -0.172 0.000 1.237 16 Q HN 0.884 nan 8.270 nan 0.000 0.434 17 T N 1.942 116.445 114.554 -0.084 0.000 2.771 17 T HA 0.485 4.835 4.350 -0.001 0.000 0.291 17 T C 0.028 174.667 174.700 -0.103 0.000 0.954 17 T CA -0.764 61.272 62.100 -0.107 0.000 1.045 17 T CB 0.464 69.285 68.868 -0.078 0.000 0.917 17 T HN 0.387 nan 8.240 nan 0.000 0.484 18 I N 3.369 123.819 120.570 -0.200 0.000 2.404 18 I HA 0.275 4.444 4.170 -0.001 0.000 0.293 18 I C 0.532 176.593 176.117 -0.094 0.000 0.992 18 I CA -0.683 60.526 61.300 -0.152 0.000 1.149 18 I CB 1.400 39.232 38.000 -0.280 0.000 1.315 18 I HN 0.730 nan 8.210 nan 0.000 0.446 19 T N 5.855 120.378 114.554 -0.052 0.000 2.728 19 T HA 0.392 4.741 4.350 -0.001 0.000 0.296 19 T C 0.210 174.863 174.700 -0.079 0.000 0.940 19 T CA -0.337 61.727 62.100 -0.061 0.000 1.013 19 T CB 0.943 69.794 68.868 -0.028 0.000 0.912 19 T HN 0.253 nan 8.240 nan 0.000 0.484 20 V N 3.624 123.443 119.914 -0.158 0.000 2.350 20 V HA 0.562 4.681 4.120 -0.001 0.000 0.276 20 V C 0.942 177.000 176.094 -0.060 0.000 1.028 20 V CA -0.920 61.273 62.300 -0.179 0.000 0.860 20 V CB 1.271 32.867 31.823 -0.377 0.000 0.990 20 V HN 0.991 nan 8.190 nan 0.000 0.453 21 G N 2.676 111.456 108.800 -0.034 0.000 2.353 21 G HA2 0.554 4.513 3.960 -0.001 0.000 0.284 21 G HA3 0.554 4.513 3.960 -0.001 0.000 0.284 21 G C -0.258 174.696 174.900 0.091 0.000 1.172 21 G CA 0.028 45.141 45.100 0.022 0.000 0.854 21 G HN 0.729 nan 8.290 nan 0.000 0.485 22 T N 0.128 114.780 114.554 0.163 0.000 2.671 22 T HA 0.735 5.085 4.350 -0.001 0.000 0.300 22 T C 0.312 175.174 174.700 0.270 0.000 1.238 22 T CA 0.322 62.576 62.100 0.257 0.000 1.020 22 T CB 1.137 70.159 68.868 0.258 0.000 1.503 22 T HN 0.959 nan 8.240 nan 0.000 0.497 23 G N -0.471 108.556 108.800 0.378 0.000 2.820 23 G HA2 0.548 4.508 3.960 -0.001 0.000 0.291 23 G HA3 0.548 4.508 3.960 -0.001 0.000 0.291 23 G C 0.516 175.534 174.900 0.197 0.000 1.323 23 G CA 0.283 45.575 45.100 0.321 0.000 1.055 23 G HN 1.058 nan 8.290 nan 0.000 0.520 24 T N -3.602 111.058 114.554 0.177 0.000 3.087 24 T HA 0.217 4.567 4.350 -0.001 0.000 0.283 24 T C 0.278 175.078 174.700 0.166 0.000 0.956 24 T CA -0.052 62.124 62.100 0.126 0.000 0.894 24 T CB 0.578 69.492 68.868 0.077 0.000 1.160 24 T HN 0.244 nan 8.240 nan 0.000 0.532 25 Q N 0.933 120.846 119.800 0.188 0.000 2.233 25 Q HA 0.411 4.750 4.340 -0.001 0.000 0.340 25 Q C -1.395 174.703 176.000 0.164 0.000 0.899 25 Q CA -0.398 55.495 55.803 0.149 0.000 1.139 25 Q CB 0.573 29.371 28.738 0.099 0.000 1.273 25 Q HN 0.468 nan 8.270 nan 0.000 0.431 26 F N 2.239 122.189 119.950 0.000 0.000 2.691 26 F HA 0.453 4.979 4.527 -0.001 0.000 0.371 26 F C -2.586 173.099 175.800 -0.192 0.000 1.159 26 F CA -3.002 54.953 58.000 -0.076 0.000 1.174 26 F CB 1.281 40.208 39.000 -0.122 0.000 1.419 26 F HN -0.115 nan 8.300 nan 0.000 0.514 27 P HA 0.037 nan 4.420 nan 0.000 0.261 27 P C 0.063 176.968 177.300 -0.659 0.000 1.173 27 P CA 1.174 63.632 63.100 -1.069 0.000 0.760 27 P CB 0.193 31.000 31.700 -1.489 0.000 0.783 28 N N 0.845 119.056 118.700 -0.814 0.000 2.936 28 N HA -0.196 4.543 4.740 -0.001 0.000 0.236 28 N C 0.362 175.656 175.510 -0.361 0.000 0.930 28 N CA 0.356 53.315 53.050 -0.153 0.000 0.966 28 N CB -0.667 37.839 38.487 0.032 0.000 1.090 28 N HN 0.349 nan 8.380 nan 0.000 0.592 29 I N -0.710 119.598 120.570 -0.437 0.000 3.518 29 I HA 0.195 4.364 4.170 -0.001 0.000 0.260 29 I C 0.776 176.682 176.117 -0.352 0.000 1.148 29 I CA 0.976 61.920 61.300 -0.593 0.000 1.440 29 I CB 0.099 37.337 38.000 -1.270 0.000 1.485 29 I HN 0.326 nan 8.210 nan 0.000 0.456 30 C N 1.621 120.836 119.300 -0.142 0.000 3.102 30 C HA 0.682 5.141 4.460 -0.001 0.000 0.363 30 C C -0.616 174.461 174.990 0.144 0.000 1.048 30 C CA -0.865 58.124 59.018 -0.049 0.000 1.330 30 C CB -0.506 27.221 27.740 -0.021 0.000 1.771 30 C HN 0.329 nan 8.230 nan 0.000 0.526 31 F N 0.860 120.718 119.950 -0.153 0.000 2.745 31 F HA 0.907 5.433 4.527 -0.001 0.000 0.316 31 F C -1.462 174.303 175.800 -0.058 0.000 1.155 31 F CA -2.154 55.797 58.000 -0.081 0.000 0.937 31 F CB 0.630 39.562 39.000 -0.113 0.000 1.361 31 F HN 0.231 nan 8.300 nan 0.000 0.472 32 I N 2.946 123.480 120.570 -0.059 0.000 2.321 32 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 32 I C -0.441 175.666 176.117 -0.017 0.000 0.998 32 I CA -0.477 60.739 61.300 -0.140 0.000 1.227 32 I CB 0.496 38.498 38.000 0.003 0.000 1.368 32 I HN 0.724 nan 8.210 nan 0.000 0.466 33 D N 4.900 125.202 120.400 -0.163 0.000 2.411 33 D HA 0.107 4.746 4.640 -0.001 0.000 0.251 33 D C 0.770 177.149 176.300 0.131 0.000 1.201 33 D CA -0.400 53.673 54.000 0.122 0.000 0.996 33 D CB 0.785 41.635 40.800 0.084 0.000 1.101 33 D HN 0.485 nan 8.370 nan 0.000 0.504 34 E N -0.721 119.578 120.200 0.164 0.000 2.160 34 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 34 E C 1.558 178.197 176.600 0.065 0.000 0.991 34 E CA 0.992 57.458 56.400 0.109 0.000 0.810 34 E CB -0.105 29.653 29.700 0.096 0.000 0.742 34 E HN 0.469 nan 8.360 nan 0.000 0.466 35 K N -0.231 120.200 120.400 0.052 0.000 2.439 35 K HA -0.066 4.254 4.320 -0.001 0.000 0.197 35 K C 0.818 177.426 176.600 0.013 0.000 1.041 35 K CA 0.772 57.075 56.287 0.028 0.000 0.970 35 K CB 0.174 32.687 32.500 0.022 0.000 0.773 35 K HN 0.239 nan 8.250 nan 0.000 0.479 36 G N 1.429 110.234 108.800 0.009 0.000 2.140 36 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.211 36 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.211 36 G C -0.971 173.901 174.900 -0.047 0.000 1.013 36 G CA 0.034 45.129 45.100 -0.008 0.000 0.705 36 G HN 0.357 nan 8.290 nan 0.000 0.508 37 D N -0.154 120.199 120.400 -0.080 0.000 2.192 37 D HA 0.478 5.118 4.640 -0.001 0.000 0.246 37 D C 0.253 176.411 176.300 -0.236 0.000 1.042 37 D CA -0.631 53.291 54.000 -0.129 0.000 0.847 37 D CB 2.041 42.779 40.800 -0.103 0.000 1.186 37 D HN 0.186 nan 8.370 nan 0.000 0.461 38 L N 2.139 123.202 121.223 -0.267 0.000 2.418 38 L HA 0.319 4.658 4.340 -0.001 0.000 0.274 38 L C 0.192 176.791 176.870 -0.453 0.000 1.135 38 L CA 1.030 55.648 54.840 -0.369 0.000 0.870 38 L CB 0.402 42.231 42.059 -0.384 0.000 1.154 38 L HN 0.393 nan 8.230 nan 0.000 0.462 39 T N 2.804 116.993 114.554 -0.607 0.000 2.598 39 T HA 0.865 5.214 4.350 -0.001 0.000 0.289 39 T C -0.541 173.696 174.700 -0.773 0.000 1.056 39 T CA -0.073 61.674 62.100 -0.589 0.000 1.088 39 T CB 0.816 69.459 68.868 -0.374 0.000 1.519 39 T HN 1.348 nan 8.240 nan 0.000 0.488 40 G N -0.365 107.767 108.800 -1.113 0.000 2.497 40 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.686 40 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.686 40 G C -0.192 173.829 174.900 -1.465 0.000 1.288 40 G CA 0.314 44.550 45.100 -1.441 0.000 0.899 40 G HN 0.954 nan 8.290 nan 0.000 0.608 41 Y N 0.595 120.058 120.300 -1.395 0.000 2.040 41 Y HA -0.176 4.373 4.550 -0.001 0.000 0.275 41 Y C 2.589 178.245 175.900 -0.406 0.000 1.171 41 Y CA 3.149 60.785 58.100 -0.773 0.000 1.123 41 Y CB -0.248 37.962 38.460 -0.416 0.000 0.963 41 Y HN 0.611 nan 8.280 nan 0.000 0.493 42 D N -0.904 119.308 120.400 -0.313 0.000 2.117 42 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 42 D C 2.371 178.542 176.300 -0.215 0.000 0.987 42 D CA 1.628 55.488 54.000 -0.233 0.000 0.829 42 D CB -0.415 40.348 40.800 -0.062 0.000 0.961 42 D HN 0.285 nan 8.370 nan 0.000 0.460 43 V N 1.092 120.858 119.914 -0.246 0.000 2.358 43 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 43 V C 2.184 178.178 176.094 -0.167 0.000 1.047 43 V CA 1.419 63.609 62.300 -0.183 0.000 1.035 43 V CB -0.305 31.300 31.823 -0.364 0.000 0.658 43 V HN 0.150 nan 8.190 nan 0.000 0.452 44 E N -0.212 119.830 120.200 -0.264 0.000 2.208 44 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 44 E C 2.026 178.531 176.600 -0.158 0.000 0.988 44 E CA 0.695 57.008 56.400 -0.144 0.000 0.828 44 E CB -0.270 29.413 29.700 -0.027 0.000 0.763 44 E HN 0.461 nan 8.360 nan 0.000 0.478 45 L N 0.969 122.014 121.223 -0.296 0.000 2.072 45 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 45 L C 2.028 178.732 176.870 -0.276 0.000 1.079 45 L CA 1.194 55.845 54.840 -0.315 0.000 0.752 45 L CB -0.447 41.307 42.059 -0.508 0.000 0.906 45 L HN -0.006 nan 8.230 nan 0.000 0.436 46 I N 0.032 120.423 120.570 -0.298 0.000 2.163 46 I HA -0.322 3.848 4.170 -0.001 0.000 0.243 46 I C 2.440 178.335 176.117 -0.369 0.000 1.085 46 I CA 1.516 62.522 61.300 -0.490 0.000 1.347 46 I CB -1.088 36.683 38.000 -0.381 0.000 1.044 46 I HN 0.384 nan 8.210 nan 0.000 0.408 47 K N 0.165 120.501 120.400 -0.107 0.000 2.097 47 K HA -0.226 4.093 4.320 -0.001 0.000 0.206 47 K C 1.991 178.580 176.600 -0.018 0.000 1.049 47 K CA 1.249 57.537 56.287 0.001 0.000 0.933 47 K CB -0.098 32.436 32.500 0.056 0.000 0.717 47 K HN 0.144 nan 8.250 nan 0.000 0.442 48 E N 1.434 121.599 120.200 -0.059 0.000 2.106 48 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 48 E C 1.702 178.284 176.600 -0.031 0.000 0.984 48 E CA 0.967 57.349 56.400 -0.029 0.000 0.806 48 E CB -0.125 29.552 29.700 -0.038 0.000 0.750 48 E HN 0.199 nan 8.360 nan 0.000 0.458 49 L N 0.592 121.744 121.223 -0.117 0.000 2.291 49 L HA -0.098 4.241 4.340 -0.001 0.000 0.214 49 L C 2.168 179.093 176.870 0.092 0.000 1.120 49 L CA 1.054 55.832 54.840 -0.103 0.000 0.799 49 L CB -0.311 41.536 42.059 -0.354 0.000 0.925 49 L HN 0.225 nan 8.230 nan 0.000 0.446 50 D N 0.584 121.058 120.400 0.123 0.000 2.097 50 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 50 D C 2.011 178.434 176.300 0.206 0.000 0.984 50 D CA 1.255 55.477 54.000 0.370 0.000 0.826 50 D CB 0.292 41.285 40.800 0.323 0.000 0.973 50 D HN 0.241 nan 8.370 nan 0.000 0.460 51 K N 0.168 120.642 120.400 0.124 0.000 1.973 51 K HA -0.066 4.253 4.320 -0.001 0.000 0.212 51 K C 2.232 178.890 176.600 0.097 0.000 1.047 51 K CA 0.779 57.122 56.287 0.093 0.000 0.937 51 K CB -0.080 32.459 32.500 0.065 0.000 0.721 51 K HN -0.000 nan 8.250 nan 0.000 0.440 52 R N 0.612 121.164 120.500 0.087 0.000 2.211 52 R HA -0.117 4.222 4.340 -0.001 0.000 0.240 52 R C 0.577 176.947 176.300 0.116 0.000 1.144 52 R CA 0.721 56.872 56.100 0.085 0.000 0.992 52 R CB -0.563 29.777 30.300 0.066 0.000 0.869 52 R HN 0.115 nan 8.270 nan 0.000 0.462 53 L N 1.546 122.866 121.223 0.162 0.000 2.356 53 L HA 0.392 4.732 4.340 -0.001 0.000 0.264 53 L C -2.455 174.563 176.870 0.247 0.000 1.029 53 L CA -2.331 52.640 54.840 0.218 0.000 0.897 53 L CB 1.662 43.881 42.059 0.267 0.000 1.256 53 L HN -0.172 nan 8.230 nan 0.000 0.444 54 P HA 0.258 nan 4.420 nan 0.000 0.282 54 P C -0.342 177.131 177.300 0.288 0.000 1.286 54 P CA 0.186 63.413 63.100 0.212 0.000 0.777 54 P CB 0.319 32.147 31.700 0.212 0.000 1.184 55 H N -5.179 113.822 119.070 -0.115 0.000 3.631 55 H HA -0.204 4.351 4.556 -0.001 0.000 0.202 55 H C -0.726 174.313 175.328 -0.482 0.000 1.029 55 H CA 1.321 57.198 56.048 -0.285 0.000 1.208 55 H CB -2.613 26.941 29.762 -0.347 0.000 1.124 55 H HN 0.314 nan 8.280 nan 0.000 0.329 56 Y N -0.413 119.846 120.300 -0.068 0.000 2.457 56 Y HA 0.494 5.043 4.550 -0.001 0.000 0.343 56 Y C -0.062 175.633 175.900 -0.341 0.000 0.994 56 Y CA -1.235 56.701 58.100 -0.273 0.000 1.031 56 Y CB 1.952 40.184 38.460 -0.380 0.000 1.246 56 Y HN 0.045 nan 8.280 nan 0.000 0.449 57 K N 3.720 123.971 120.400 -0.248 0.000 2.545 57 K HA 0.532 4.851 4.320 -0.001 0.000 0.252 57 K C -1.942 174.449 176.600 -0.347 0.000 0.948 57 K CA -0.472 55.688 56.287 -0.210 0.000 0.827 57 K CB 0.766 33.203 32.500 -0.105 0.000 1.128 57 K HN 0.490 nan 8.250 nan 0.000 0.429 58 F N 2.499 122.390 119.950 -0.098 0.000 2.411 58 F HA 0.252 4.778 4.527 -0.001 0.000 0.350 58 F C 1.021 176.637 175.800 -0.306 0.000 1.114 58 F CA -0.126 57.726 58.000 -0.247 0.000 1.135 58 F CB 1.655 40.449 39.000 -0.344 0.000 1.120 58 F HN 0.453 nan 8.300 nan 0.000 0.495 59 T N -0.311 114.132 114.554 -0.185 0.000 2.940 59 T HA 0.762 5.112 4.350 -0.001 0.000 0.288 59 T C -0.875 173.597 174.700 -0.380 0.000 1.045 59 T CA -0.772 61.234 62.100 -0.156 0.000 1.018 59 T CB 1.464 70.310 68.868 -0.037 0.000 1.151 59 T HN 0.186 nan 8.240 nan 0.000 0.529 60 F N 0.133 120.098 119.950 0.025 0.000 2.538 60 F HA 0.715 5.241 4.527 -0.001 0.000 0.325 60 F C 0.408 176.213 175.800 0.008 0.000 1.066 60 F CA -0.969 57.037 58.000 0.010 0.000 0.946 60 F CB 2.274 41.270 39.000 -0.005 0.000 1.199 60 F HN 0.623 nan 8.300 nan 0.000 0.473 61 K N 1.889 122.409 120.400 0.200 0.000 2.716 61 K HA 0.318 4.637 4.320 -0.001 0.000 0.249 61 K C -0.791 175.877 176.600 0.114 0.000 1.004 61 K CA -0.382 55.974 56.287 0.115 0.000 0.968 61 K CB 1.069 33.603 32.500 0.056 0.000 1.214 61 K HN 0.844 nan 8.250 nan 0.000 0.476 65 F N 2.729 122.615 119.950 -0.107 0.000 2.065 65 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 65 F C 1.939 177.636 175.800 -0.171 0.000 1.112 65 F CA 2.752 60.616 58.000 -0.227 0.000 1.212 65 F CB -0.391 38.456 39.000 -0.256 0.000 0.975 65 F HN 0.499 nan 8.300 nan 0.000 0.476 66 S N -0.597 114.983 115.700 -0.201 0.000 2.528 66 S HA -0.209 4.260 4.470 -0.001 0.000 0.244 66 S C 1.312 175.764 174.600 -0.247 0.000 0.982 66 S CA 1.444 59.489 58.200 -0.259 0.000 0.953 66 S CB -1.153 62.008 63.200 -0.065 0.000 0.754 66 S HN 0.704 nan 8.310 nan 0.000 0.529 67 N N 0.377 118.948 118.700 -0.215 0.000 2.254 67 N HA 0.327 5.066 4.740 -0.001 0.000 0.190 67 N C 1.230 176.626 175.510 -0.189 0.000 1.107 67 N CA 0.060 53.016 53.050 -0.156 0.000 0.869 67 N CB 0.020 38.456 38.487 -0.086 0.000 0.983 67 N HN 0.283 nan 8.380 nan 0.000 0.487 68 L N 1.028 122.075 121.223 -0.292 0.000 1.955 68 L HA -0.183 4.157 4.340 -0.001 0.000 0.213 68 L C 2.141 178.837 176.870 -0.290 0.000 1.072 68 L CA 1.429 56.097 54.840 -0.286 0.000 0.755 68 L CB -0.559 41.269 42.059 -0.384 0.000 0.888 68 L HN 0.203 nan 8.230 nan 0.000 0.432 69 L N -0.825 120.184 121.223 -0.356 0.000 2.131 69 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 69 L C 2.491 179.299 176.870 -0.104 0.000 1.092 69 L CA 0.732 55.369 54.840 -0.339 0.000 0.759 69 L CB -0.563 41.344 42.059 -0.254 0.000 0.903 69 L HN 0.132 nan 8.230 nan 0.000 0.435 70 V N -1.067 118.791 119.914 -0.094 0.000 2.307 70 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 70 V C 2.482 178.549 176.094 -0.046 0.000 1.045 70 V CA 2.043 64.320 62.300 -0.038 0.000 1.024 70 V CB -0.434 31.354 31.823 -0.059 0.000 0.651 70 V HN 0.368 nan 8.190 nan 0.000 0.449 71 S N 0.002 115.655 115.700 -0.079 0.000 2.447 71 S HA -0.084 4.386 4.470 -0.001 0.000 0.233 71 S C 1.812 176.370 174.600 -0.069 0.000 1.006 71 S CA 1.002 59.163 58.200 -0.065 0.000 0.957 71 S CB -0.287 62.873 63.200 -0.065 0.000 0.773 71 S HN 0.414 nan 8.310 nan 0.000 0.507 72 L N 1.979 123.138 121.223 -0.106 0.000 2.093 72 L HA 0.156 4.496 4.340 -0.001 0.000 0.208 72 L C 1.353 178.209 176.870 -0.025 0.000 1.085 72 L CA 0.985 55.760 54.840 -0.109 0.000 0.755 72 L CB -1.361 40.501 42.059 -0.328 0.000 0.904 72 L HN 0.248 nan 8.230 nan 0.000 0.435 73 G N -2.309 106.503 108.800 0.020 0.000 2.651 73 G HA2 0.304 4.264 3.960 -0.001 0.000 0.260 73 G HA3 0.304 4.264 3.960 -0.001 0.000 0.260 73 G C 0.045 174.841 174.900 -0.172 0.000 1.216 73 G CA 0.187 45.245 45.100 -0.070 0.000 0.913 73 G HN 0.397 nan 8.290 nan 0.000 0.535 74 Q N -1.248 118.402 119.800 -0.250 0.000 2.284 74 Q HA -0.239 4.100 4.340 -0.001 0.000 0.205 74 Q C 0.770 176.740 176.000 -0.049 0.000 0.682 74 Q CA 1.521 57.250 55.803 -0.122 0.000 1.401 74 Q CB -1.679 27.033 28.738 -0.043 0.000 1.643 74 Q HN 0.863 nan 8.270 nan 0.000 0.717 75 H N -2.411 116.679 119.070 0.034 0.000 2.884 75 H HA -0.216 4.339 4.556 -0.001 0.000 0.289 75 H C 0.762 176.097 175.328 0.012 0.000 1.142 75 H CA 1.576 57.641 56.048 0.029 0.000 1.158 75 H CB -1.134 28.645 29.762 0.028 0.000 1.325 75 H HN 0.540 nan 8.280 nan 0.000 0.366 76 K N 0.303 120.740 120.400 0.061 0.000 2.439 76 K HA 0.167 4.487 4.320 -0.001 0.000 0.197 76 K C 0.660 177.274 176.600 0.024 0.000 1.041 76 K CA 0.878 57.187 56.287 0.037 0.000 0.970 76 K CB 0.801 33.307 32.500 0.010 0.000 0.773 76 K HN -0.016 nan 8.250 nan 0.000 0.479 77 V N 0.998 120.925 119.914 0.020 0.000 2.760 77 V HA 0.054 4.173 4.120 -0.001 0.000 0.309 77 V C -0.107 175.996 176.094 0.016 0.000 1.077 77 V CA -0.735 61.562 62.300 -0.004 0.000 0.910 77 V CB 2.122 33.918 31.823 -0.044 0.000 1.008 77 V HN 0.001 nan 8.190 nan 0.000 0.424 78 D N 2.479 122.885 120.400 0.011 0.000 2.197 78 D HA 0.230 4.869 4.640 -0.001 0.000 0.212 78 D C 0.354 176.649 176.300 -0.008 0.000 0.963 78 D CA 1.383 55.413 54.000 0.050 0.000 0.864 78 D CB 0.827 41.660 40.800 0.056 0.000 1.009 78 D HN 0.406 nan 8.370 nan 0.000 0.479 79 I N 0.825 121.325 120.570 -0.117 0.000 2.646 79 I HA 0.244 4.413 4.170 -0.001 0.000 0.299 79 I C -0.724 175.232 176.117 -0.269 0.000 1.036 79 I CA -0.909 60.190 61.300 -0.334 0.000 1.074 79 I CB 3.187 40.943 38.000 -0.407 0.000 1.258 79 I HN -0.378 nan 8.210 nan 0.000 0.430 80 V N 4.356 124.086 119.914 -0.305 0.000 2.378 80 V HA 0.620 4.739 4.120 -0.001 0.000 0.288 80 V C 0.011 176.121 176.094 0.027 0.000 1.016 80 V CA -0.460 61.753 62.300 -0.145 0.000 0.840 80 V CB 1.482 33.175 31.823 -0.216 0.000 0.994 80 V HN 0.823 nan 8.190 nan 0.000 0.431 81 A N 3.901 126.807 122.820 0.144 0.000 2.328 81 A HA 0.680 4.999 4.320 -0.001 0.000 0.318 81 A C -0.185 177.591 177.584 0.321 0.000 1.347 81 A CA -0.217 52.006 52.037 0.310 0.000 0.842 81 A CB 0.067 19.243 19.000 0.294 0.000 1.148 81 A HN 0.928 nan 8.150 nan 0.000 0.499 82 H N 3.190 122.391 119.070 0.219 0.000 3.229 82 H HA 0.105 4.661 4.556 -0.001 0.000 0.211 82 H C -0.377 175.101 175.328 0.251 0.000 1.364 82 H CA 0.020 56.229 56.048 0.268 0.000 1.270 82 H CB -0.120 29.837 29.762 0.325 0.000 2.309 82 H HN 0.914 nan 8.280 nan 0.000 0.520 86 K N 0.725 121.064 120.400 -0.102 0.000 2.168 86 K HA 0.564 4.883 4.320 -0.001 0.000 0.258 86 K C -0.362 176.186 176.600 -0.086 0.000 1.010 86 K CA -0.123 55.915 56.287 -0.414 0.000 0.929 86 K CB 1.321 33.414 32.500 -0.679 0.000 0.998 86 K HN 0.319 nan 8.250 nan 0.000 0.479 87 S N 0.067 115.761 115.700 -0.010 0.000 2.547 87 S HA 0.143 4.612 4.470 -0.001 0.000 0.270 87 S C 0.326 174.972 174.600 0.076 0.000 1.150 87 S CA -0.838 57.401 58.200 0.066 0.000 0.850 87 S CB 1.596 64.877 63.200 0.135 0.000 1.118 87 S HN 0.729 nan 8.310 nan 0.000 0.461 88 K N 1.652 122.084 120.400 0.053 0.000 2.057 88 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 88 K C 1.735 178.379 176.600 0.073 0.000 1.049 88 K CA 1.883 58.199 56.287 0.049 0.000 0.931 88 K CB -0.286 32.233 32.500 0.031 0.000 0.714 88 K HN 0.741 nan 8.250 nan 0.000 0.440 89 E N 0.345 120.593 120.200 0.080 0.000 2.110 89 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 89 E C 1.991 178.663 176.600 0.120 0.000 0.988 89 E CA 1.057 57.502 56.400 0.076 0.000 0.804 89 E CB 0.152 29.895 29.700 0.071 0.000 0.745 89 E HN 0.277 nan 8.360 nan 0.000 0.458 90 R N 0.214 120.848 120.500 0.223 0.000 2.090 90 R HA -0.070 4.270 4.340 -0.001 0.000 0.228 90 R C 2.275 178.821 176.300 0.410 0.000 1.110 90 R CA 1.345 57.680 56.100 0.392 0.000 0.973 90 R CB -0.112 30.502 30.300 0.523 0.000 0.869 90 R HN 0.248 nan 8.270 nan 0.000 0.440 91 E N 0.691 121.113 120.200 0.370 0.000 2.204 91 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 91 E C 1.720 178.411 176.600 0.152 0.000 0.990 91 E CA 0.984 57.574 56.400 0.317 0.000 0.821 91 E CB 0.123 29.924 29.700 0.167 0.000 0.750 91 E HN 0.303 nan 8.360 nan 0.000 0.477 92 K N 0.833 121.278 120.400 0.075 0.000 2.025 92 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 92 K C 2.004 178.552 176.600 -0.086 0.000 1.049 92 K CA 1.395 57.680 56.287 -0.004 0.000 0.933 92 K CB -0.015 32.472 32.500 -0.022 0.000 0.714 92 K HN 0.061 nan 8.250 nan 0.000 0.438 93 K N -0.608 119.661 120.400 -0.219 0.000 2.358 93 K HA 0.164 4.483 4.320 -0.001 0.000 0.197 93 K C -0.291 175.879 176.600 -0.718 0.000 1.025 93 K CA -0.010 55.975 56.287 -0.504 0.000 1.104 93 K CB 0.439 32.497 32.500 -0.737 0.000 0.855 93 K HN -0.125 nan 8.250 nan 0.000 0.531 94 F N 0.904 120.853 119.950 -0.001 0.000 2.613 94 F HA 0.419 4.945 4.527 -0.001 0.000 0.314 94 F C -0.815 174.963 175.800 -0.036 0.000 1.075 94 F CA -1.741 56.222 58.000 -0.061 0.000 0.945 94 F CB 1.513 40.398 39.000 -0.193 0.000 1.310 94 F HN -0.225 nan 8.300 nan 0.000 0.467 95 L N 1.959 123.303 121.223 0.202 0.000 2.307 95 L HA 0.657 4.996 4.340 -0.001 0.000 0.284 95 L C -1.561 175.404 176.870 0.157 0.000 1.023 95 L CA -0.303 54.650 54.840 0.188 0.000 0.810 95 L CB 0.508 42.678 42.059 0.185 0.000 1.231 95 L HN 0.398 nan 8.230 nan 0.000 0.423 96 F N 3.812 123.894 119.950 0.220 0.000 2.470 96 F HA 0.487 5.013 4.527 -0.001 0.000 0.329 96 F C 0.650 176.589 175.800 0.232 0.000 1.072 96 F CA -0.560 57.570 58.000 0.216 0.000 0.989 96 F CB 1.230 40.181 39.000 -0.082 0.000 1.193 96 F HN 0.673 nan 8.300 nan 0.000 0.481 97 N N 1.766 120.836 118.700 0.616 0.000 2.379 97 N HA 0.152 4.892 4.740 -0.001 0.000 0.260 97 N C 0.032 175.767 175.510 0.375 0.000 1.254 97 N CA -0.407 52.913 53.050 0.451 0.000 0.958 97 N CB 1.014 39.868 38.487 0.611 0.000 1.208 97 N HN 0.620 nan 8.380 nan 0.000 0.532 98 K N -0.534 120.037 120.400 0.286 0.000 2.137 98 K HA 0.114 4.433 4.320 -0.001 0.000 0.202 98 K C -0.019 176.802 176.600 0.368 0.000 1.052 98 K CA 0.532 56.973 56.287 0.256 0.000 0.961 98 K CB 0.179 32.773 32.500 0.158 0.000 0.741 98 K HN 0.301 nan 8.250 nan 0.000 0.452 99 V N 2.680 122.799 119.914 0.342 0.000 2.353 99 V HA 0.215 4.334 4.120 -0.001 0.000 0.264 99 V C -0.002 176.204 176.094 0.186 0.000 1.049 99 V CA -0.918 61.537 62.300 0.258 0.000 0.896 99 V CB 0.492 32.436 31.823 0.201 0.000 1.025 99 V HN 0.178 nan 8.190 nan 0.000 0.475 100 A N 4.792 127.561 122.820 -0.085 0.000 2.520 100 A HA 0.309 4.628 4.320 -0.001 0.000 0.245 100 A C 0.408 177.856 177.584 -0.227 0.000 1.072 100 A CA 0.034 51.684 52.037 -0.646 0.000 0.761 100 A CB -0.188 18.270 19.000 -0.903 0.000 1.004 100 A HN 1.071 nan 8.150 nan 0.000 0.499 101 Y N 1.105 121.227 120.300 -0.296 0.000 2.485 101 Y HA 0.490 5.039 4.550 -0.001 0.000 0.260 101 Y C 0.193 176.101 175.900 0.014 0.000 1.173 101 Y CA -0.289 57.746 58.100 -0.109 0.000 1.252 101 Y CB -0.009 38.355 38.460 -0.160 0.000 1.123 101 Y HN 0.694 nan 8.280 nan 0.000 0.524 102 N N -0.660 117.857 118.700 -0.306 0.000 4.104 102 N HA 0.182 4.922 4.740 -0.001 0.000 0.214 102 N C -2.378 172.985 175.510 -0.244 0.000 1.270 102 N CA -0.612 52.344 53.050 -0.156 0.000 0.894 102 N CB 0.693 39.091 38.487 -0.148 0.000 1.495 102 N HN 0.192 nan 8.380 nan 0.000 0.506 103 H N 0.380 119.388 119.070 -0.104 0.000 2.492 103 H HA 0.507 5.062 4.556 -0.001 0.000 0.345 103 H C -1.126 174.250 175.328 0.080 0.000 1.136 103 H CA -0.247 55.783 56.048 -0.030 0.000 1.202 103 H CB 0.999 30.744 29.762 -0.027 0.000 1.524 103 H HN 0.376 nan 8.280 nan 0.000 0.506 104 F N 5.644 125.621 119.950 0.044 0.000 2.300 104 F HA 0.308 4.834 4.527 -0.001 0.000 0.364 104 F C -2.408 173.426 175.800 0.057 0.000 1.090 104 F CA -2.684 55.360 58.000 0.073 0.000 1.200 104 F CB 0.888 39.923 39.000 0.059 0.000 1.493 104 F HN 0.324 nan 8.300 nan 0.000 0.518 105 P HA 0.198 nan 4.420 nan 0.000 0.282 105 P C -0.969 176.163 177.300 -0.280 0.000 1.274 105 P CA -0.007 63.004 63.100 -0.149 0.000 0.770 105 P CB 1.537 33.165 31.700 -0.121 0.000 0.867 106 L N 4.580 125.711 121.223 -0.152 0.000 2.317 106 L HA 0.523 4.862 4.340 -0.001 0.000 0.281 106 L C 0.672 177.458 176.870 -0.140 0.000 1.024 106 L CA -0.508 54.239 54.840 -0.156 0.000 0.810 106 L CB 1.555 43.592 42.059 -0.037 0.000 1.240 106 L HN 0.316 nan 8.230 nan 0.000 0.427 107 K N 2.983 123.283 120.400 -0.167 0.000 2.512 107 K HA 0.516 4.835 4.320 -0.001 0.000 0.263 107 K C -1.203 175.295 176.600 -0.169 0.000 0.966 107 K CA -1.027 55.164 56.287 -0.160 0.000 0.851 107 K CB 2.546 34.952 32.500 -0.156 0.000 1.395 107 K HN 0.242 nan 8.250 nan 0.000 0.440 108 I N 2.056 122.514 120.570 -0.186 0.000 2.710 108 I HA 0.042 4.211 4.170 -0.001 0.000 0.286 108 I C 0.163 176.179 176.117 -0.168 0.000 1.181 108 I CA 0.721 61.900 61.300 -0.201 0.000 1.430 108 I CB 0.393 38.251 38.000 -0.237 0.000 1.367 108 I HN 0.588 nan 8.210 nan 0.000 0.577 109 T N 6.242 120.701 114.554 -0.158 0.000 2.861 109 T HA 0.667 5.017 4.350 -0.001 0.000 0.287 109 T C -0.176 174.452 174.700 -0.120 0.000 1.003 109 T CA -0.515 61.505 62.100 -0.132 0.000 0.977 109 T CB 2.152 70.945 68.868 -0.125 0.000 0.996 109 T HN 0.500 nan 8.240 nan 0.000 0.448 110 V N 0.826 120.678 119.914 -0.102 0.000 3.167 110 V HA 0.805 4.925 4.120 -0.001 0.000 0.310 110 V C -0.641 175.411 176.094 -0.070 0.000 1.207 110 V CA -1.440 60.806 62.300 -0.089 0.000 1.059 110 V CB 1.493 33.261 31.823 -0.091 0.000 1.079 110 V HN 0.693 nan 8.190 nan 0.000 0.446 111 L N 1.454 122.641 121.223 -0.061 0.000 2.490 111 L HA 0.243 4.583 4.340 -0.001 0.000 0.274 111 L C 1.896 178.737 176.870 -0.048 0.000 1.201 111 L CA 1.106 55.916 54.840 -0.049 0.000 0.869 111 L CB 0.504 42.538 42.059 -0.042 0.000 1.123 111 L HN 1.035 nan 8.230 nan 0.000 0.484 112 Q N 2.921 122.695 119.800 -0.044 0.000 2.133 112 Q HA -0.271 4.069 4.340 -0.001 0.000 0.208 112 Q C 1.106 177.083 176.000 -0.039 0.000 0.991 112 Q CA 2.477 58.255 55.803 -0.042 0.000 0.867 112 Q CB -0.031 28.684 28.738 -0.038 0.000 0.911 112 Q HN 0.942 nan 8.270 nan 0.000 0.417 113 N N -0.196 118.483 118.700 -0.035 0.000 2.461 113 N HA -0.069 4.671 4.740 -0.001 0.000 0.188 113 N C -0.330 175.160 175.510 -0.033 0.000 1.134 113 N CA 0.180 53.211 53.050 -0.032 0.000 0.878 113 N CB -0.047 38.424 38.487 -0.027 0.000 0.972 113 N HN 0.072 nan 8.380 nan 0.000 0.456 114 N N 0.989 119.666 118.700 -0.039 0.000 2.411 114 N HA 0.050 4.789 4.740 -0.001 0.000 0.259 114 N C -0.858 174.627 175.510 -0.042 0.000 1.103 114 N CA -0.025 53.001 53.050 -0.040 0.000 0.954 114 N CB 0.742 39.200 38.487 -0.048 0.000 1.085 114 N HN 0.077 nan 8.380 nan 0.000 0.485 115 D N 1.269 121.647 120.400 -0.036 0.000 2.440 115 D HA 0.029 4.668 4.640 -0.001 0.000 0.216 115 D C 1.079 177.359 176.300 -0.034 0.000 1.150 115 D CA 0.286 54.265 54.000 -0.036 0.000 0.832 115 D CB 0.315 41.098 40.800 -0.029 0.000 0.992 115 D HN 0.664 nan 8.370 nan 0.000 0.502 116 T N -2.129 112.404 114.554 -0.036 0.000 3.100 116 T HA 0.217 4.566 4.350 -0.001 0.000 0.253 116 T C 0.896 175.573 174.700 -0.039 0.000 1.118 116 T CA 0.057 62.138 62.100 -0.032 0.000 1.058 116 T CB 0.314 69.165 68.868 -0.028 0.000 0.953 116 T HN -0.012 nan 8.240 nan 0.000 0.515 117 I N 1.435 121.973 120.570 -0.053 0.000 2.382 117 I HA 0.451 4.620 4.170 -0.001 0.000 0.286 117 I C 0.910 176.984 176.117 -0.072 0.000 1.002 117 I CA -0.971 60.288 61.300 -0.069 0.000 1.135 117 I CB 2.073 40.016 38.000 -0.095 0.000 1.288 117 I HN -0.066 nan 8.210 nan 0.000 0.448 118 R N 3.619 124.080 120.500 -0.065 0.000 2.265 118 R HA 0.384 4.723 4.340 -0.001 0.000 0.194 118 R C 0.732 176.981 176.300 -0.086 0.000 0.931 118 R CA -0.062 56.000 56.100 -0.063 0.000 1.032 118 R CB 0.601 30.875 30.300 -0.043 0.000 0.980 118 R HN 0.829 nan 8.270 nan 0.000 0.497 119 G N -0.356 108.378 108.800 -0.110 0.000 2.320 119 G HA2 0.025 3.985 3.960 -0.001 0.000 0.296 119 G HA3 0.025 3.985 3.960 -0.001 0.000 0.296 119 G C -0.183 174.587 174.900 -0.217 0.000 1.306 119 G CA -0.811 44.194 45.100 -0.158 0.000 0.836 119 G HN 0.026 nan 8.290 nan 0.000 0.517 120 I N -0.285 120.081 120.570 -0.340 0.000 2.530 120 I HA -0.076 4.093 4.170 -0.001 0.000 0.257 120 I C 2.166 178.082 176.117 -0.336 0.000 1.179 120 I CA 1.875 62.870 61.300 -0.509 0.000 1.440 120 I CB 0.161 37.599 38.000 -0.935 0.000 1.087 120 I HN 0.606 nan 8.210 nan 0.000 0.440 121 E N 0.693 120.801 120.200 -0.154 0.000 2.482 121 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 121 E C 0.639 177.301 176.600 0.103 0.000 1.047 121 E CA 0.696 57.166 56.400 0.117 0.000 0.869 121 E CB -0.017 29.768 29.700 0.141 0.000 0.836 121 E HN 0.424 nan 8.360 nan 0.000 0.520 122 D N -0.473 119.936 120.400 0.014 0.000 2.525 122 D HA 0.128 4.767 4.640 -0.001 0.000 0.229 122 D C 0.295 176.600 176.300 0.008 0.000 1.202 122 D CA 0.047 54.056 54.000 0.015 0.000 0.828 122 D CB 0.359 41.145 40.800 -0.022 0.000 1.008 122 D HN 0.240 nan 8.370 nan 0.000 0.493 123 L N 0.076 121.330 121.223 0.051 0.000 2.818 123 L HA 0.179 4.518 4.340 -0.001 0.000 0.243 123 L C 0.487 177.476 176.870 0.199 0.000 1.185 123 L CA -0.153 54.710 54.840 0.039 0.000 0.988 123 L CB 0.230 42.161 42.059 -0.213 0.000 1.292 123 L HN -0.317 nan 8.230 nan 0.000 0.519 124 K N 1.228 121.740 120.400 0.187 0.000 2.430 124 K HA 0.161 4.480 4.320 -0.001 0.000 0.280 124 K C 1.204 177.873 176.600 0.115 0.000 1.063 124 K CA 0.788 57.174 56.287 0.165 0.000 1.071 124 K CB 0.230 32.799 32.500 0.116 0.000 0.899 124 K HN 0.319 nan 8.250 nan 0.000 0.473 125 G N 2.609 111.481 108.800 0.120 0.000 2.179 125 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 125 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 125 G C -0.006 174.940 174.900 0.076 0.000 0.977 125 G CA 0.133 45.281 45.100 0.080 0.000 0.641 125 G HN 0.533 nan 8.290 nan 0.000 0.533 126 K N -0.499 119.960 120.400 0.100 0.000 2.177 126 K HA 0.634 4.953 4.320 -0.001 0.000 0.238 126 K C 0.254 176.894 176.600 0.068 0.000 1.015 126 K CA -0.894 55.425 56.287 0.053 0.000 0.922 126 K CB 1.306 33.807 32.500 0.002 0.000 1.127 126 K HN 0.154 nan 8.250 nan 0.000 0.469 127 R N 1.115 121.621 120.500 0.010 0.000 2.387 127 R HA 0.327 4.667 4.340 -0.001 0.000 0.314 127 R C -1.407 174.859 176.300 -0.057 0.000 0.958 127 R CA -0.484 55.617 56.100 0.002 0.000 0.846 127 R CB 1.071 31.365 30.300 -0.010 0.000 1.147 127 R HN 0.293 nan 8.270 nan 0.000 0.447 128 V N 6.786 126.664 119.914 -0.060 0.000 2.495 128 V HA 0.426 4.545 4.120 -0.001 0.000 0.298 128 V C 0.186 176.213 176.094 -0.112 0.000 1.031 128 V CA -0.821 61.399 62.300 -0.134 0.000 0.871 128 V CB 1.473 33.145 31.823 -0.251 0.000 0.988 128 V HN 0.700 nan 8.190 nan 0.000 0.432 129 I N 1.447 121.952 120.570 -0.109 0.000 2.648 129 I HA 0.971 5.140 4.170 -0.001 0.000 0.304 129 I C -0.278 175.798 176.117 -0.068 0.000 1.009 129 I CA -0.300 60.938 61.300 -0.103 0.000 1.114 129 I CB 2.290 40.251 38.000 -0.066 0.000 1.293 129 I HN 0.656 nan 8.210 nan 0.000 0.449 130 T N 2.236 116.771 114.554 -0.032 0.000 3.128 130 T HA 0.267 4.617 4.350 -0.001 0.000 0.363 130 T C -0.987 173.815 174.700 0.171 0.000 1.610 130 T CA -0.512 61.615 62.100 0.045 0.000 1.126 130 T CB 1.162 70.061 68.868 0.051 0.000 1.416 130 T HN 0.977 nan 8.240 nan 0.000 0.480 131 S N 3.254 119.027 115.700 0.122 0.000 2.416 131 S HA 0.714 5.183 4.470 -0.001 0.000 0.287 131 S C 0.905 175.571 174.600 0.110 0.000 1.139 131 S CA -0.272 58.005 58.200 0.129 0.000 1.058 131 S CB 0.785 64.010 63.200 0.041 0.000 0.967 131 S HN 1.118 nan 8.310 nan 0.000 0.495 137 A N 0.778 123.660 122.820 0.103 0.000 1.933 137 A HA 0.215 4.534 4.320 -0.001 0.000 0.218 137 A C 2.256 179.935 177.584 0.157 0.000 1.175 137 A CA 1.772 53.901 52.037 0.152 0.000 0.628 137 A CB -0.297 18.809 19.000 0.176 0.000 0.814 137 A HN 0.382 nan 8.150 nan 0.000 0.444 138 L N -0.709 120.587 121.223 0.122 0.000 2.072 138 L HA -0.089 4.250 4.340 -0.001 0.000 0.205 138 L C 2.522 179.473 176.870 0.134 0.000 1.079 138 L CA 1.210 56.120 54.840 0.117 0.000 0.752 138 L CB -0.758 41.356 42.059 0.092 0.000 0.906 138 L HN 0.189 nan 8.230 nan 0.000 0.436 139 V N -0.621 119.372 119.914 0.132 0.000 2.343 139 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 139 V C 2.404 178.616 176.094 0.196 0.000 1.051 139 V CA 1.579 63.968 62.300 0.147 0.000 1.036 139 V CB -0.538 31.354 31.823 0.115 0.000 0.654 139 V HN 0.330 nan 8.190 nan 0.000 0.451 140 L N 0.174 121.508 121.223 0.185 0.000 2.027 140 L HA -0.141 4.198 4.340 -0.001 0.000 0.206 140 L C 2.458 179.526 176.870 0.330 0.000 1.074 140 L CA 2.169 57.163 54.840 0.258 0.000 0.745 140 L CB -0.675 41.502 42.059 0.197 0.000 0.898 140 L HN 0.254 nan 8.230 nan 0.000 0.433 141 K N -0.503 120.040 120.400 0.238 0.000 2.002 141 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 141 K C 2.140 178.828 176.600 0.146 0.000 1.048 141 K CA 1.590 57.987 56.287 0.183 0.000 0.930 141 K CB -0.079 32.520 32.500 0.165 0.000 0.714 141 K HN 0.244 nan 8.250 nan 0.000 0.438 142 K N -0.791 119.701 120.400 0.154 0.000 2.152 142 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 142 K C 1.821 178.501 176.600 0.133 0.000 1.048 142 K CA 1.615 57.972 56.287 0.118 0.000 0.933 142 K CB -0.179 32.391 32.500 0.116 0.000 0.721 142 K HN 0.363 nan 8.250 nan 0.000 0.447 143 W N 1.808 123.139 121.300 0.051 0.000 2.480 143 W HA -0.088 4.571 4.660 -0.000 0.000 0.299 143 W C 1.952 178.468 176.519 -0.005 0.000 1.187 143 W CA 1.192 58.568 57.345 0.052 0.000 1.347 143 W CB -0.255 29.271 29.460 0.110 0.000 1.121 143 W HN 0.026 nan 8.180 nan 0.000 0.533 144 N N 0.877 119.759 118.700 0.303 0.000 2.036 144 N HA -0.224 4.515 4.740 -0.001 0.000 0.195 144 N C 0.540 175.896 175.510 -0.256 0.000 1.037 144 N CA 1.845 54.808 53.050 -0.145 0.000 0.855 144 N CB -0.418 37.757 38.487 -0.520 0.000 1.033 144 N HN 0.195 nan 8.380 nan 0.000 0.423 145 E N -0.512 119.596 120.200 -0.154 0.000 2.594 145 E HA 0.019 4.368 4.350 -0.001 0.000 0.300 145 E C -0.504 175.995 176.600 -0.169 0.000 1.568 145 E CA 0.075 56.389 56.400 -0.144 0.000 1.811 145 E CB -0.020 29.636 29.700 -0.074 0.000 1.458 145 E HN 0.419 nan 8.360 nan 0.000 0.470 146 D N -0.487 119.743 120.400 -0.283 0.000 2.489 146 D HA 0.051 4.690 4.640 -0.001 0.000 0.343 146 D C -0.172 175.855 176.300 -0.456 0.000 1.295 146 D CA 0.055 53.858 54.000 -0.327 0.000 0.908 146 D CB 0.391 40.983 40.800 -0.346 0.000 1.382 146 D HN 0.019 nan 8.370 nan 0.000 0.468 147 N N -0.432 117.964 118.700 -0.506 0.000 2.387 147 N HA 0.390 5.129 4.740 -0.001 0.000 0.259 147 N C 0.511 175.862 175.510 -0.264 0.000 1.369 147 N CA 0.452 53.215 53.050 -0.478 0.000 0.867 147 N CB 1.790 39.762 38.487 -0.860 0.000 1.341 147 N HN 0.119 nan 8.380 nan 0.000 0.495 148 G N 1.601 110.273 108.800 -0.213 0.000 2.141 148 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.242 148 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.242 148 G C 0.007 174.821 174.900 -0.144 0.000 0.982 148 G CA -0.153 44.863 45.100 -0.140 0.000 0.662 148 G HN 0.349 nan 8.290 nan 0.000 0.527 149 R N -1.809 118.565 120.500 -0.211 0.000 3.188 149 R HA -0.204 4.136 4.340 -0.001 0.000 0.247 149 R C -0.569 175.600 176.300 -0.219 0.000 0.918 149 R CA 0.711 56.651 56.100 -0.265 0.000 0.629 149 R CB -1.305 28.886 30.300 -0.181 0.000 1.087 149 R HN 0.530 nan 8.270 nan 0.000 0.462 150 P HA -0.188 nan 4.420 nan 0.000 0.218 150 P C 0.331 177.683 177.300 0.086 0.000 1.148 150 P CA 1.524 64.631 63.100 0.011 0.000 0.822 150 P CB 0.016 31.814 31.700 0.164 0.000 0.784 151 F N -1.150 118.845 119.950 0.075 0.000 2.575 151 F HA 0.703 5.230 4.527 -0.000 0.000 0.330 151 F C -0.021 175.791 175.800 0.020 0.000 1.056 151 F CA -2.222 55.803 58.000 0.041 0.000 0.964 151 F CB 0.770 39.793 39.000 0.039 0.000 1.258 151 F HN -0.315 nan 8.300 nan 0.000 0.484 152 E N 1.879 122.233 120.200 0.257 0.000 2.174 152 E HA 0.434 4.783 4.350 -0.001 0.000 0.282 152 E C -1.261 175.428 176.600 0.149 0.000 0.992 152 E CA -0.584 55.890 56.400 0.123 0.000 0.803 152 E CB 1.030 30.767 29.700 0.061 0.000 1.090 152 E HN 0.711 nan 8.360 nan 0.000 0.396 153 I N 3.879 124.481 120.570 0.052 0.000 2.312 153 I HA 0.378 4.547 4.170 -0.001 0.000 0.290 153 I C 0.088 175.974 176.117 -0.386 0.000 1.008 153 I CA -0.459 60.790 61.300 -0.085 0.000 1.226 153 I CB 1.425 39.394 38.000 -0.051 0.000 1.371 153 I HN 0.504 nan 8.210 nan 0.000 0.468 154 A N 6.450 129.022 122.820 -0.412 0.000 2.330 154 A HA 0.841 5.161 4.320 -0.001 0.000 0.329 154 A C -1.416 175.792 177.584 -0.625 0.000 1.135 154 A CA -0.354 51.418 52.037 -0.442 0.000 0.817 154 A CB 0.906 19.808 19.000 -0.163 0.000 1.269 154 A HN 0.566 nan 8.150 nan 0.000 0.469 155 Y N 0.080 120.396 120.300 0.027 0.000 2.524 155 Y HA 0.431 4.980 4.550 -0.001 0.000 0.344 155 Y C 0.687 176.595 175.900 0.012 0.000 1.012 155 Y CA -0.739 57.373 58.100 0.019 0.000 1.068 155 Y CB 1.209 39.681 38.460 0.021 0.000 1.249 155 Y HN 0.771 nan 8.280 nan 0.000 0.468 161 N N -0.391 118.329 118.700 0.033 0.000 2.857 161 N HA -0.244 4.495 4.740 -0.001 0.000 0.242 161 N C 0.941 176.463 175.510 0.019 0.000 0.983 161 N CA 1.712 54.781 53.050 0.031 0.000 0.934 161 N CB -0.471 38.038 38.487 0.036 0.000 1.115 161 N HN 0.789 nan 8.380 nan 0.000 0.593 162 E N 0.707 120.917 120.200 0.017 0.000 2.150 162 E HA 0.001 4.350 4.350 -0.001 0.000 0.193 162 E C 1.560 178.162 176.600 0.004 0.000 0.985 162 E CA 1.877 58.284 56.400 0.012 0.000 0.814 162 E CB -0.238 29.471 29.700 0.015 0.000 0.752 162 E HN 0.480 nan 8.360 nan 0.000 0.466 163 T N 0.084 114.639 114.554 0.002 0.000 2.652 163 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 163 T C 1.838 176.530 174.700 -0.014 0.000 1.039 163 T CA 1.746 63.840 62.100 -0.010 0.000 1.153 163 T CB -0.568 68.292 68.868 -0.014 0.000 0.863 163 T HN 0.338 nan 8.240 nan 0.000 0.428 164 A N 1.890 124.706 122.820 -0.006 0.000 1.902 164 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 164 A C 2.150 179.729 177.584 -0.009 0.000 1.181 164 A CA 1.909 53.941 52.037 -0.008 0.000 0.623 164 A CB -0.930 18.071 19.000 0.002 0.000 0.818 164 A HN 0.637 nan 8.150 nan 0.000 0.443 165 N N -0.678 118.020 118.700 -0.003 0.000 2.120 165 N HA -0.194 4.546 4.740 -0.001 0.000 0.188 165 N C 2.012 177.517 175.510 -0.008 0.000 1.024 165 N CA 1.427 54.475 53.050 -0.003 0.000 0.852 165 N CB -0.185 38.303 38.487 0.002 0.000 1.003 165 N HN 0.610 nan 8.380 nan 0.000 0.424 166 Q N 0.446 120.240 119.800 -0.011 0.000 2.172 166 Q HA -0.016 4.323 4.340 -0.001 0.000 0.200 166 Q C 2.069 178.055 176.000 -0.023 0.000 0.964 166 Q CA 0.645 56.438 55.803 -0.016 0.000 0.855 166 Q CB 0.102 28.829 28.738 -0.017 0.000 0.918 166 Q HN 0.441 nan 8.270 nan 0.000 0.444 167 L N 0.585 121.792 121.223 -0.027 0.000 2.056 167 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 167 L C 2.558 179.411 176.870 -0.029 0.000 1.078 167 L CA 1.174 55.993 54.840 -0.034 0.000 0.749 167 L CB -0.384 41.651 42.059 -0.039 0.000 0.901 167 L HN 0.171 nan 8.230 nan 0.000 0.433 168 K N 0.323 120.710 120.400 -0.023 0.000 2.026 168 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 168 K C 2.262 178.851 176.600 -0.017 0.000 1.048 168 K CA 1.914 58.190 56.287 -0.019 0.000 0.929 168 K CB -0.046 32.445 32.500 -0.015 0.000 0.713 168 K HN 0.331 nan 8.250 nan 0.000 0.439 169 S N -1.281 114.410 115.700 -0.015 0.000 2.453 169 S HA 0.063 4.533 4.470 -0.001 0.000 0.231 169 S C 1.470 176.062 174.600 -0.014 0.000 1.005 169 S CA 0.896 59.089 58.200 -0.012 0.000 0.949 169 S CB 0.075 63.270 63.200 -0.009 0.000 0.774 169 S HN 0.630 nan 8.310 nan 0.000 0.510 170 G N 1.627 110.416 108.800 -0.019 0.000 2.194 170 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.236 170 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.236 170 G C 0.863 175.751 174.900 -0.020 0.000 0.987 170 G CA 0.380 45.467 45.100 -0.021 0.000 0.635 170 G HN 0.560 nan 8.290 nan 0.000 0.520 171 R N 0.986 121.475 120.500 -0.017 0.000 2.127 171 R HA 0.316 4.655 4.340 -0.001 0.000 0.238 171 R C 1.318 177.604 176.300 -0.023 0.000 1.134 171 R CA 1.887 57.977 56.100 -0.016 0.000 0.975 171 R CB -0.196 30.097 30.300 -0.012 0.000 0.865 171 R HN 0.949 nan 8.270 nan 0.000 0.447 172 A N -0.123 122.679 122.820 -0.031 0.000 2.342 172 A HA 0.279 4.598 4.320 -0.001 0.000 0.323 172 A C -0.575 176.978 177.584 -0.052 0.000 1.125 172 A CA -0.837 51.173 52.037 -0.044 0.000 0.785 172 A CB 1.433 20.404 19.000 -0.049 0.000 1.221 172 A HN 0.261 nan 8.150 nan 0.000 0.463 173 D N 0.709 121.070 120.400 -0.065 0.000 2.271 173 D HA 0.336 4.975 4.640 -0.001 0.000 0.206 173 D C 0.743 176.983 176.300 -0.101 0.000 0.967 173 D CA 1.650 55.605 54.000 -0.074 0.000 0.867 173 D CB 0.641 41.397 40.800 -0.073 0.000 0.960 173 D HN 0.752 nan 8.370 nan 0.000 0.509 174 A N -0.584 122.162 122.820 -0.123 0.000 2.511 174 A HA 0.558 4.877 4.320 -0.001 0.000 0.293 174 A C -0.818 176.678 177.584 -0.147 0.000 1.098 174 A CA -0.384 51.565 52.037 -0.146 0.000 0.643 174 A CB 1.879 20.759 19.000 -0.200 0.000 1.302 174 A HN -0.051 nan 8.150 nan 0.000 0.446 175 T N -0.921 113.545 114.554 -0.146 0.000 2.681 175 T HA 0.679 5.028 4.350 -0.001 0.000 0.296 175 T C -1.652 172.965 174.700 -0.138 0.000 1.157 175 T CA -0.078 61.948 62.100 -0.124 0.000 1.025 175 T CB 1.119 69.935 68.868 -0.088 0.000 1.441 175 T HN 1.382 nan 8.240 nan 0.000 0.504 176 I N 1.670 122.176 120.570 -0.107 0.000 2.465 176 I HA 0.742 4.912 4.170 -0.001 0.000 0.291 176 I C -0.595 175.461 176.117 -0.103 0.000 1.014 176 I CA -0.015 61.219 61.300 -0.110 0.000 1.093 176 I CB 1.628 39.584 38.000 -0.074 0.000 1.267 176 I HN 0.636 nan 8.210 nan 0.000 0.431 177 S N 3.544 119.158 115.700 -0.144 0.000 2.752 177 S HA 0.643 5.112 4.470 -0.001 0.000 0.284 177 S C -0.848 173.570 174.600 -0.304 0.000 1.189 177 S CA -0.249 57.839 58.200 -0.187 0.000 0.835 177 S CB 1.772 64.871 63.200 -0.167 0.000 1.192 177 S HN 0.766 nan 8.310 nan 0.000 0.506 178 T N 0.379 114.646 114.554 -0.477 0.000 2.925 178 T HA 0.601 4.950 4.350 -0.001 0.000 0.285 178 T C -2.141 172.198 174.700 -0.602 0.000 1.021 178 T CA -1.729 59.929 62.100 -0.737 0.000 1.042 178 T CB 1.419 69.401 68.868 -1.478 0.000 1.037 178 T HN 0.380 nan 8.240 nan 0.000 0.481 179 P HA -0.043 nan 4.420 nan 0.000 0.220 179 P C 1.354 178.557 177.300 -0.162 0.000 1.148 179 P CA 0.858 63.812 63.100 -0.244 0.000 0.803 179 P CB -0.240 31.372 31.700 -0.146 0.000 0.782 180 F N -0.574 119.315 119.950 -0.102 0.000 2.456 180 F HA 0.395 4.921 4.527 -0.001 0.000 0.298 180 F C 2.130 177.930 175.800 -0.001 0.000 1.104 180 F CA 0.319 58.291 58.000 -0.048 0.000 1.435 180 F CB -1.693 37.266 39.000 -0.069 0.000 1.078 180 F HN -0.148 nan 8.300 nan 0.000 0.546 181 A N 0.870 123.526 122.820 -0.273 0.000 1.970 181 A HA 0.047 4.367 4.320 -0.001 0.000 0.216 181 A C 2.245 179.839 177.584 0.018 0.000 1.170 181 A CA 1.469 53.469 52.037 -0.062 0.000 0.645 181 A CB -1.157 17.721 19.000 -0.204 0.000 0.816 181 A HN 0.258 nan 8.150 nan 0.000 0.447 182 V N 0.693 120.569 119.914 -0.064 0.000 2.379 182 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 182 V C 2.055 178.160 176.094 0.018 0.000 1.044 182 V CA 2.103 64.383 62.300 -0.032 0.000 1.036 182 V CB -0.699 31.077 31.823 -0.079 0.000 0.664 182 V HN 0.506 nan 8.190 nan 0.000 0.453 183 D N -0.356 120.070 120.400 0.043 0.000 2.123 183 D HA -0.207 4.433 4.640 -0.001 0.000 0.196 183 D C 1.933 178.279 176.300 0.077 0.000 0.992 183 D CA 1.442 55.476 54.000 0.055 0.000 0.833 183 D CB -0.250 40.602 40.800 0.086 0.000 0.954 183 D HN 0.473 nan 8.370 nan 0.000 0.455 184 F N 1.493 121.445 119.950 0.003 0.000 2.146 184 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 184 F C 2.559 178.344 175.800 -0.025 0.000 1.096 184 F CA 1.342 59.331 58.000 -0.018 0.000 1.275 184 F CB -0.072 38.902 39.000 -0.044 0.000 1.008 184 F HN -0.178 nan 8.300 nan 0.000 0.480 185 Q N 0.912 120.797 119.800 0.141 0.000 2.061 185 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 185 Q C 1.671 177.637 176.000 -0.056 0.000 0.984 185 Q CA 2.520 58.352 55.803 0.049 0.000 0.846 185 Q CB -0.809 27.962 28.738 0.055 0.000 0.902 185 Q HN 0.602 nan 8.270 nan 0.000 0.421 186 N N -0.534 118.134 118.700 -0.053 0.000 2.244 186 N HA -0.136 4.603 4.740 -0.001 0.000 0.183 186 N C 1.475 176.923 175.510 -0.104 0.000 1.016 186 N CA 0.990 54.000 53.050 -0.067 0.000 0.866 186 N CB -0.133 38.325 38.487 -0.049 0.000 0.980 186 N HN 0.219 nan 8.380 nan 0.000 0.430 187 K N 0.970 121.274 120.400 -0.160 0.000 2.296 187 K HA -0.038 4.281 4.320 -0.001 0.000 0.200 187 K C 1.254 177.704 176.600 -0.250 0.000 1.048 187 K CA 1.319 57.487 56.287 -0.199 0.000 0.966 187 K CB 0.202 32.560 32.500 -0.237 0.000 0.754 187 K HN 0.213 nan 8.250 nan 0.000 0.466 188 T N -2.853 111.511 114.554 -0.316 0.000 3.040 188 T HA 0.179 4.529 4.350 -0.001 0.000 0.266 188 T C 0.242 174.865 174.700 -0.129 0.000 1.005 188 T CA -0.521 61.417 62.100 -0.270 0.000 0.906 188 T CB 0.608 69.212 68.868 -0.440 0.000 1.082 188 T HN 0.027 nan 8.240 nan 0.000 0.531 189 S N 0.483 116.125 115.700 -0.096 0.000 2.579 189 S HA 0.492 4.962 4.470 -0.001 0.000 0.272 189 S C 1.022 175.596 174.600 -0.043 0.000 1.141 189 S CA 0.078 58.248 58.200 -0.050 0.000 0.843 189 S CB 1.630 64.814 63.200 -0.026 0.000 1.122 189 S HN 0.330 nan 8.310 nan 0.000 0.468 190 T N 0.552 115.088 114.554 -0.029 0.000 3.055 190 T HA 0.279 4.628 4.350 -0.001 0.000 0.265 190 T C 0.786 175.471 174.700 -0.025 0.000 1.111 190 T CA 0.492 62.576 62.100 -0.027 0.000 1.118 190 T CB -0.589 68.267 68.868 -0.020 0.000 0.909 190 T HN 0.528 nan 8.240 nan 0.000 0.501 191 I N 2.852 123.409 120.570 -0.022 0.000 2.294 191 I HA 0.231 4.400 4.170 -0.001 0.000 0.295 191 I C -0.065 176.037 176.117 -0.026 0.000 1.098 191 I CA -0.692 60.596 61.300 -0.021 0.000 1.277 191 I CB 0.421 38.412 38.000 -0.015 0.000 1.434 191 I HN -0.066 nan 8.210 nan 0.000 0.498 192 K N 6.677 127.059 120.400 -0.029 0.000 2.205 192 K HA 0.495 4.815 4.320 -0.001 0.000 0.279 192 K C -0.233 176.345 176.600 -0.036 0.000 1.027 192 K CA -0.355 55.912 56.287 -0.033 0.000 0.932 192 K CB 1.544 34.023 32.500 -0.034 0.000 1.032 192 K HN 0.527 nan 8.250 nan 0.000 0.466 193 E N 1.181 121.358 120.200 -0.039 0.000 2.339 193 E HA 0.456 4.806 4.350 -0.001 0.000 0.262 193 E C -0.795 175.773 176.600 -0.053 0.000 0.934 193 E CA -0.965 55.407 56.400 -0.047 0.000 0.802 193 E CB 2.313 31.985 29.700 -0.048 0.000 1.275 193 E HN 0.483 nan 8.360 nan 0.000 0.427 194 K N -0.967 119.395 120.400 -0.064 0.000 2.568 194 K HA 0.417 4.736 4.320 -0.001 0.000 0.273 194 K C -1.128 175.421 176.600 -0.085 0.000 0.951 194 K CA -0.887 55.359 56.287 -0.069 0.000 0.854 194 K CB 1.678 34.142 32.500 -0.061 0.000 1.424 194 K HN 0.524 nan 8.250 nan 0.000 0.427 195 T N -1.050 113.449 114.554 -0.093 0.000 2.918 195 T HA 0.641 4.990 4.350 -0.001 0.000 0.283 195 T C 0.298 174.939 174.700 -0.100 0.000 1.001 195 T CA -0.437 61.597 62.100 -0.110 0.000 1.041 195 T CB 1.220 70.014 68.868 -0.123 0.000 1.028 195 T HN 0.818 nan 8.240 nan 0.000 0.511 196 V N -2.170 117.677 119.914 -0.111 0.000 3.114 196 V HA 0.957 5.076 4.120 -0.001 0.000 0.308 196 V C 0.426 176.452 176.094 -0.114 0.000 1.168 196 V CA -0.209 62.030 62.300 -0.102 0.000 1.015 196 V CB 0.796 32.559 31.823 -0.100 0.000 1.050 196 V HN 1.929 nan 8.190 nan 0.000 0.433 197 G N 2.042 110.783 108.800 -0.099 0.000 2.796 197 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.226 197 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.226 197 G C -0.510 174.332 174.900 -0.096 0.000 1.381 197 G CA 0.315 45.353 45.100 -0.103 0.000 0.867 197 G HN 1.829 nan 8.290 nan 0.000 0.552 198 N N -1.491 117.154 118.700 -0.091 0.000 2.445 198 N HA 0.433 5.173 4.740 -0.001 0.000 0.264 198 N C 0.672 176.129 175.510 -0.088 0.000 1.227 198 N CA 0.065 53.070 53.050 -0.075 0.000 0.963 198 N CB 1.106 39.562 38.487 -0.052 0.000 1.188 198 N HN 0.885 nan 8.380 nan 0.000 0.491 199 V N 3.926 123.798 119.914 -0.070 0.000 2.493 199 V HA -0.030 4.090 4.120 -0.001 0.000 0.292 199 V C 1.544 177.606 176.094 -0.054 0.000 1.016 199 V CA 0.288 62.547 62.300 -0.068 0.000 1.097 199 V CB -0.198 31.595 31.823 -0.050 0.000 0.947 199 V HN 0.612 nan 8.190 nan 0.000 0.479 200 L N 3.307 124.489 121.223 -0.068 0.000 2.131 200 L HA 0.114 4.453 4.340 -0.001 0.000 0.206 200 L C 1.142 178.021 176.870 0.014 0.000 1.087 200 L CA 1.067 55.877 54.840 -0.050 0.000 0.767 200 L CB -0.040 41.965 42.059 -0.090 0.000 0.917 200 L HN 0.703 nan 8.230 nan 0.000 0.441 201 S N -0.826 114.887 115.700 0.022 0.000 2.541 201 S HA 0.354 4.823 4.470 -0.001 0.000 0.271 201 S C -0.751 173.894 174.600 0.075 0.000 1.133 201 S CA -0.692 57.548 58.200 0.067 0.000 0.876 201 S CB 1.575 64.834 63.200 0.098 0.000 1.105 201 S HN 0.258 nan 8.310 nan 0.000 0.470 202 N N 1.786 120.550 118.700 0.107 0.000 2.604 202 N HA 0.317 5.056 4.740 -0.001 0.000 0.284 202 N C -0.372 175.249 175.510 0.185 0.000 1.716 202 N CA -0.291 52.844 53.050 0.141 0.000 0.859 202 N CB 0.649 39.201 38.487 0.109 0.000 1.403 202 N HN 0.738 nan 8.380 nan 0.000 0.501 203 A N 1.296 124.206 122.820 0.151 0.000 2.445 203 A HA 0.212 4.532 4.320 -0.001 0.000 0.242 203 A C 0.270 177.827 177.584 -0.046 0.000 1.075 203 A CA 0.307 52.389 52.037 0.076 0.000 0.777 203 A CB 0.422 19.465 19.000 0.073 0.000 1.013 203 A HN 0.393 nan 8.150 nan 0.000 0.493 204 K N 0.106 120.393 120.400 -0.189 0.000 2.237 204 K HA 0.422 4.741 4.320 -0.001 0.000 0.270 204 K C -0.147 176.220 176.600 -0.388 0.000 1.015 204 K CA -0.300 55.687 56.287 -0.500 0.000 0.949 204 K CB 1.074 33.272 32.500 -0.502 0.000 0.976 204 K HN 0.604 nan 8.250 nan 0.000 0.472 205 V N -0.134 119.403 119.914 -0.627 0.000 2.667 205 V HA 0.607 4.726 4.120 -0.001 0.000 0.308 205 V C -1.187 174.441 176.094 -0.778 0.000 1.048 205 V CA -0.762 61.223 62.300 -0.525 0.000 0.928 205 V CB 0.685 32.162 31.823 -0.576 0.000 1.004 205 V HN 0.641 nan 8.190 nan 0.000 0.444 206 Y N 1.695 121.907 120.300 -0.148 0.000 2.615 206 Y HA 0.759 5.309 4.550 -0.001 0.000 0.341 206 Y C -0.267 175.753 175.900 0.199 0.000 1.089 206 Y CA -0.944 57.216 58.100 0.100 0.000 1.049 206 Y CB 1.643 40.323 38.460 0.366 0.000 1.296 206 Y HN 0.640 nan 8.280 nan 0.000 0.470 210 N N 0.398 119.314 118.700 0.360 0.000 2.443 210 N HA 0.349 5.088 4.740 -0.001 0.000 0.293 210 N C 0.182 175.827 175.510 0.224 0.000 1.159 210 N CA -0.855 52.385 53.050 0.316 0.000 0.904 210 N CB 1.283 39.990 38.487 0.367 0.000 1.214 210 N HN 0.349 nan 8.380 nan 0.000 0.513 211 K N 0.927 121.426 120.400 0.165 0.000 2.228 211 K HA -0.177 4.142 4.320 -0.001 0.000 0.205 211 K C 0.596 177.238 176.600 0.069 0.000 1.045 211 K CA 1.415 57.761 56.287 0.097 0.000 0.931 211 K CB -0.412 32.128 32.500 0.067 0.000 0.727 211 K HN 0.490 nan 8.250 nan 0.000 0.458 212 N N 1.421 120.173 118.700 0.087 0.000 2.043 212 N HA -0.145 4.594 4.740 -0.001 0.000 0.193 212 N C 0.557 176.078 175.510 0.018 0.000 1.037 212 N CA 1.112 54.184 53.050 0.036 0.000 0.851 212 N CB -0.283 38.208 38.487 0.006 0.000 1.027 212 N HN 0.365 nan 8.380 nan 0.000 0.422 213 E N 0.633 120.857 120.200 0.039 0.000 2.651 213 E HA -0.095 4.254 4.350 -0.001 0.000 0.236 213 E C 0.820 177.335 176.600 -0.143 0.000 1.422 213 E CA -0.143 56.249 56.400 -0.014 0.000 1.534 213 E CB 0.008 29.752 29.700 0.073 0.000 1.381 213 E HN 0.298 nan 8.360 nan 0.000 0.435 214 Q N 0.238 119.983 119.800 -0.091 0.000 2.119 214 Q HA -0.141 4.199 4.340 -0.001 0.000 0.201 214 Q C 1.691 177.617 176.000 -0.124 0.000 0.972 214 Q CA 1.900 57.633 55.803 -0.116 0.000 0.847 214 Q CB -0.176 28.531 28.738 -0.051 0.000 0.903 214 Q HN 0.230 nan 8.270 nan 0.000 0.433 215 T N 1.024 115.536 114.554 -0.070 0.000 2.746 215 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 215 T C 1.578 176.251 174.700 -0.044 0.000 1.039 215 T CA 1.193 63.273 62.100 -0.033 0.000 1.142 215 T CB -0.370 68.505 68.868 0.012 0.000 0.866 215 T HN 0.270 nan 8.240 nan 0.000 0.444 216 L N 1.246 122.418 121.223 -0.085 0.000 1.994 216 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 216 L C 2.616 179.296 176.870 -0.316 0.000 1.071 216 L CA 2.005 56.742 54.840 -0.173 0.000 0.745 216 L CB -1.264 40.701 42.059 -0.157 0.000 0.892 216 L HN 0.192 nan 8.230 nan 0.000 0.431 217 S N -0.634 114.699 115.700 -0.612 0.000 2.372 217 S HA -0.254 4.215 4.470 -0.001 0.000 0.227 217 S C 1.751 176.200 174.600 -0.253 0.000 1.044 217 S CA 1.862 59.592 58.200 -0.783 0.000 1.050 217 S CB -0.584 62.068 63.200 -0.914 0.000 0.901 217 S HN 0.650 nan 8.310 nan 0.000 0.447 218 D N 1.001 121.302 120.400 -0.165 0.000 2.144 218 D HA -0.077 4.562 4.640 -0.001 0.000 0.199 218 D C 1.673 177.963 176.300 -0.017 0.000 0.984 218 D CA 1.059 55.027 54.000 -0.054 0.000 0.834 218 D CB -0.560 40.217 40.800 -0.038 0.000 0.955 218 D HN 0.499 nan 8.370 nan 0.000 0.465 219 D N 0.512 120.898 120.400 -0.023 0.000 2.144 219 D HA -0.050 4.590 4.640 -0.001 0.000 0.200 219 D C 2.350 178.662 176.300 0.020 0.000 0.978 219 D CA 0.299 54.313 54.000 0.024 0.000 0.833 219 D CB 0.071 40.926 40.800 0.092 0.000 0.961 219 D HN 0.280 nan 8.370 nan 0.000 0.470 220 I N 1.305 121.868 120.570 -0.011 0.000 2.202 220 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 220 I C 1.909 178.079 176.117 0.088 0.000 1.091 220 I CA 0.934 62.252 61.300 0.031 0.000 1.368 220 I CB -0.126 37.906 38.000 0.054 0.000 1.058 220 I HN -0.152 nan 8.210 nan 0.000 0.410 221 D N 0.937 121.397 120.400 0.100 0.000 2.149 221 D HA -0.226 4.414 4.640 -0.001 0.000 0.198 221 D C 2.057 178.413 176.300 0.093 0.000 0.990 221 D CA 1.221 55.296 54.000 0.124 0.000 0.839 221 D CB -0.163 40.706 40.800 0.115 0.000 0.948 221 D HN 0.310 nan 8.370 nan 0.000 0.460 222 K N 0.586 121.027 120.400 0.067 0.000 2.057 222 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 222 K C 1.997 178.635 176.600 0.062 0.000 1.050 222 K CA 1.196 57.518 56.287 0.058 0.000 0.935 222 K CB 0.037 32.564 32.500 0.046 0.000 0.715 222 K HN 0.009 nan 8.250 nan 0.000 0.439 223 A N 1.177 124.035 122.820 0.065 0.000 1.897 223 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 223 A C 2.089 179.711 177.584 0.064 0.000 1.181 223 A CA 1.035 53.110 52.037 0.062 0.000 0.620 223 A CB -0.578 18.458 19.000 0.060 0.000 0.821 223 A HN 0.298 nan 8.150 nan 0.000 0.443 224 L N -0.914 120.358 121.223 0.081 0.000 2.042 224 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 224 L C 2.867 179.791 176.870 0.090 0.000 1.076 224 L CA 1.818 56.717 54.840 0.097 0.000 0.749 224 L CB -0.439 41.708 42.059 0.146 0.000 0.893 224 L HN 0.454 nan 8.230 nan 0.000 0.432 225 Q N 0.399 120.251 119.800 0.086 0.000 2.124 225 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 225 Q C 1.958 177.996 176.000 0.064 0.000 0.977 225 Q CA 1.716 57.565 55.803 0.075 0.000 0.850 225 Q CB -0.012 28.768 28.738 0.069 0.000 0.901 225 Q HN 0.479 nan 8.270 nan 0.000 0.429 226 E N -0.339 119.897 120.200 0.060 0.000 2.051 226 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 226 E C 2.012 178.644 176.600 0.053 0.000 0.991 226 E CA 1.376 57.807 56.400 0.052 0.000 0.799 226 E CB -0.223 29.507 29.700 0.050 0.000 0.748 226 E HN 0.415 nan 8.360 nan 0.000 0.449 227 I N 0.975 121.579 120.570 0.056 0.000 2.335 227 I HA -0.268 3.901 4.170 -0.001 0.000 0.251 227 I C 2.264 178.420 176.117 0.065 0.000 1.129 227 I CA 1.036 62.369 61.300 0.055 0.000 1.402 227 I CB -0.187 37.842 38.000 0.049 0.000 1.069 227 I HN 0.130 nan 8.210 nan 0.000 0.424 228 I N 0.152 120.765 120.570 0.071 0.000 2.333 228 I HA -0.214 3.955 4.170 -0.001 0.000 0.246 228 I C 2.054 178.208 176.117 0.061 0.000 1.106 228 I CA 1.035 62.380 61.300 0.075 0.000 1.411 228 I CB -0.389 37.660 38.000 0.082 0.000 1.082 228 I HN 0.187 nan 8.210 nan 0.000 0.420 229 D N 1.375 121.808 120.400 0.055 0.000 2.097 229 D HA -0.202 4.437 4.640 -0.001 0.000 0.195 229 D C 1.413 177.738 176.300 0.041 0.000 0.989 229 D CA 1.796 55.824 54.000 0.046 0.000 0.827 229 D CB -0.448 40.378 40.800 0.043 0.000 0.966 229 D HN 0.529 nan 8.370 nan 0.000 0.456 230 D N -1.020 119.405 120.400 0.042 0.000 2.363 230 D HA 0.122 4.761 4.640 -0.001 0.000 0.226 230 D C 1.417 177.741 176.300 0.039 0.000 1.020 230 D CA 0.851 54.874 54.000 0.038 0.000 0.892 230 D CB -0.142 40.680 40.800 0.037 0.000 0.900 230 D HN 0.236 nan 8.370 nan 0.000 0.531 231 G N -0.928 107.899 108.800 0.046 0.000 2.141 231 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.242 231 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.242 231 G C 1.125 176.058 174.900 0.056 0.000 0.982 231 G CA 0.564 45.693 45.100 0.048 0.000 0.662 231 G HN 0.344 nan 8.290 nan 0.000 0.527 232 T N 0.253 114.842 114.554 0.059 0.000 2.857 232 T HA 0.001 4.350 4.350 -0.001 0.000 0.266 232 T C 2.363 177.117 174.700 0.090 0.000 1.048 232 T CA 1.467 63.606 62.100 0.065 0.000 1.139 232 T CB -0.078 68.823 68.868 0.055 0.000 0.874 232 T HN 0.327 nan 8.240 nan 0.000 0.455 233 L N 1.514 122.797 121.223 0.099 0.000 2.046 233 L HA 0.044 4.384 4.340 -0.001 0.000 0.208 233 L C 2.358 179.333 176.870 0.174 0.000 1.077 233 L CA 1.800 56.727 54.840 0.145 0.000 0.747 233 L CB -0.472 41.674 42.059 0.145 0.000 0.896 233 L HN 0.084 nan 8.230 nan 0.000 0.432 234 K N -0.755 119.718 120.400 0.120 0.000 2.026 234 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 234 K C 2.258 178.914 176.600 0.094 0.000 1.048 234 K CA 1.523 57.869 56.287 0.097 0.000 0.929 234 K CB -0.087 32.451 32.500 0.064 0.000 0.713 234 K HN 0.302 nan 8.250 nan 0.000 0.439 235 R N 0.232 120.784 120.500 0.086 0.000 2.075 235 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 235 R C 2.405 178.768 176.300 0.104 0.000 1.126 235 R CA 1.088 57.229 56.100 0.069 0.000 0.963 235 R CB -0.401 29.929 30.300 0.051 0.000 0.858 235 R HN 0.184 nan 8.270 nan 0.000 0.435 236 L N 0.645 121.975 121.223 0.178 0.000 2.083 236 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 236 L C 2.394 179.535 176.870 0.451 0.000 1.083 236 L CA 1.739 56.767 54.840 0.313 0.000 0.752 236 L CB -0.548 41.694 42.059 0.305 0.000 0.899 236 L HN 0.034 nan 8.230 nan 0.000 0.433 237 S N -1.097 114.823 115.700 0.367 0.000 2.368 237 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 237 S C 2.031 176.656 174.600 0.041 0.000 1.029 237 S CA 1.299 59.592 58.200 0.155 0.000 0.988 237 S CB -0.334 62.919 63.200 0.090 0.000 0.838 237 S HN 0.471 nan 8.310 nan 0.000 0.462 238 L N 1.202 122.453 121.223 0.047 0.000 2.083 238 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 238 L C 2.728 179.583 176.870 -0.025 0.000 1.083 238 L CA 1.605 56.447 54.840 0.003 0.000 0.752 238 L CB -0.483 41.577 42.059 0.001 0.000 0.899 238 L HN 0.368 nan 8.230 nan 0.000 0.433 239 K N -0.213 120.160 120.400 -0.045 0.000 2.025 239 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 239 K C 1.999 178.441 176.600 -0.263 0.000 1.049 239 K CA 1.796 57.963 56.287 -0.200 0.000 0.933 239 K CB -0.200 32.111 32.500 -0.315 0.000 0.714 239 K HN 0.222 nan 8.250 nan 0.000 0.438 240 W N 0.371 121.687 121.300 0.027 0.000 2.539 240 W HA 0.122 4.781 4.660 -0.001 0.000 0.281 240 W C 1.707 178.148 176.519 -0.131 0.000 1.220 240 W CA 0.077 57.413 57.345 -0.016 0.000 1.332 240 W CB 0.210 29.689 29.460 0.032 0.000 1.095 240 W HN -0.001 nan 8.180 nan 0.000 0.571 241 L N -1.017 120.212 121.223 0.010 0.000 2.575 241 L HA 0.476 4.815 4.340 -0.001 0.000 0.228 241 L C 1.567 178.461 176.870 0.039 0.000 1.075 241 L CA 0.537 55.345 54.840 -0.054 0.000 0.867 241 L CB -0.778 41.118 42.059 -0.272 0.000 1.097 241 L HN 0.114 nan 8.230 nan 0.000 0.485 242 G N 0.748 109.551 108.800 0.005 0.000 2.496 242 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.243 242 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.243 242 G C -0.633 174.259 174.900 -0.013 0.000 1.176 242 G CA 0.004 45.105 45.100 0.001 0.000 0.940 242 G HN 0.221 nan 8.290 nan 0.000 0.573 243 D N 0.000 120.391 120.400 -0.016 0.000 6.856 243 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 243 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 243 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683