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 1ol1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.226 0.000 1.302 2 E N 0.624 120.813 120.200 -0.017 0.000 2.187 2 E HA -0.155 4.195 4.350 -0.001 0.000 0.199 2 E C 1.144 177.702 176.600 -0.071 0.000 1.004 2 E CA 1.858 58.235 56.400 -0.038 0.000 0.813 2 E CB -0.538 29.139 29.700 -0.038 0.000 0.736 2 E HN 0.520 nan 8.360 nan 0.000 0.468 3 N N -0.615 118.015 118.700 -0.117 0.000 2.409 3 N HA 0.018 4.758 4.740 -0.001 0.000 0.179 3 N C -0.550 174.718 175.510 -0.402 0.000 1.032 3 N CA 0.512 53.377 53.050 -0.308 0.000 0.898 3 N CB 0.133 38.322 38.487 -0.497 0.000 0.971 3 N HN 0.072 nan 8.380 nan 0.000 0.441 4 F N 0.251 120.137 119.950 -0.108 0.000 2.443 4 F HA 0.346 4.873 4.527 -0.001 0.000 0.335 4 F C 0.383 176.115 175.800 -0.114 0.000 1.104 4 F CA -1.072 56.861 58.000 -0.112 0.000 1.013 4 F CB 1.560 40.474 39.000 -0.144 0.000 1.136 4 F HN -0.191 nan 8.300 nan 0.000 0.470 5 Q N 4.181 124.033 119.800 0.086 0.000 2.363 5 Q HA 0.318 4.657 4.340 -0.001 0.000 0.265 5 Q C -1.229 174.770 176.000 -0.002 0.000 1.032 5 Q CA -0.865 54.942 55.803 0.006 0.000 0.746 5 Q CB 1.209 29.934 28.738 -0.022 0.000 1.237 5 Q HN 0.606 nan 8.270 nan 0.000 0.475 6 K N 2.492 122.867 120.400 -0.041 0.000 2.201 6 K HA 0.404 4.723 4.320 -0.001 0.000 0.278 6 K C -0.712 175.860 176.600 -0.046 0.000 1.027 6 K CA -0.654 55.595 56.287 -0.064 0.000 0.909 6 K CB 1.526 33.911 32.500 -0.190 0.000 1.062 6 K HN 0.381 nan 8.250 nan 0.000 0.465 7 V N 2.180 122.090 119.914 -0.006 0.000 2.502 7 V HA 0.002 4.121 4.120 -0.001 0.000 0.234 7 V C 0.374 176.502 176.094 0.057 0.000 1.072 7 V CA 1.058 63.358 62.300 0.001 0.000 1.094 7 V CB -0.439 31.362 31.823 -0.036 0.000 0.761 7 V HN 1.056 nan 8.190 nan 0.000 0.489 8 E N -0.209 120.064 120.200 0.122 0.000 2.366 8 E HA 0.310 4.659 4.350 -0.001 0.000 0.278 8 E C -1.060 175.703 176.600 0.272 0.000 0.923 8 E CA -0.882 55.626 56.400 0.179 0.000 0.761 8 E CB 1.811 31.555 29.700 0.074 0.000 1.231 8 E HN -0.025 nan 8.360 nan 0.000 0.443 9 K N 2.406 122.929 120.400 0.205 0.000 2.527 9 K HA 0.020 4.339 4.320 -0.001 0.000 0.278 9 K C 0.741 177.247 176.600 -0.157 0.000 0.981 9 K CA 0.638 56.742 56.287 -0.306 0.000 1.009 9 K CB 0.278 32.629 32.500 -0.248 0.000 0.895 9 K HN 0.674 nan 8.250 nan 0.000 0.493 10 I N -0.759 119.686 120.570 -0.207 0.000 4.390 10 I HA 0.335 4.504 4.170 -0.001 0.000 0.334 10 I C 0.460 176.519 176.117 -0.096 0.000 1.379 10 I CA -0.407 60.843 61.300 -0.084 0.000 1.197 10 I CB 0.745 38.752 38.000 0.011 0.000 1.396 10 I HN 0.717 nan 8.210 nan 0.000 0.511 11 G N 1.486 110.194 108.800 -0.154 0.000 2.325 11 G HA2 0.118 4.077 3.960 -0.001 0.000 0.285 11 G HA3 0.118 4.077 3.960 -0.001 0.000 0.285 11 G C -1.892 172.937 174.900 -0.118 0.000 1.303 11 G CA -0.762 44.269 45.100 -0.116 0.000 0.970 11 G HN 0.224 nan 8.290 nan 0.000 0.490 12 E N -0.821 119.328 120.200 -0.086 0.000 2.238 12 E HA 0.625 4.975 4.350 -0.001 0.000 0.267 12 E C 0.813 177.366 176.600 -0.078 0.000 0.887 12 E CA 0.155 56.515 56.400 -0.068 0.000 0.769 12 E CB 1.854 31.523 29.700 -0.052 0.000 1.187 12 E HN 0.813 nan 8.360 nan 0.000 0.416 13 G N 0.172 108.920 108.800 -0.086 0.000 3.372 13 G HA2 0.081 4.040 3.960 -0.001 0.000 0.178 13 G HA3 0.081 4.040 3.960 -0.001 0.000 0.178 13 G C 0.448 175.224 174.900 -0.207 0.000 1.817 13 G CA 0.382 45.384 45.100 -0.163 0.000 0.996 13 G HN 0.555 nan 8.290 nan 0.000 0.559 14 T N -2.148 112.178 114.554 -0.379 0.000 3.132 14 T HA 0.374 4.723 4.350 -0.001 0.000 0.274 14 T C 0.815 175.339 174.700 -0.293 0.000 1.011 14 T CA 0.026 61.943 62.100 -0.306 0.000 0.899 14 T CB -0.205 68.509 68.868 -0.258 0.000 1.089 14 T HN 0.495 nan 8.240 nan 0.000 0.543 15 Y N 0.920 121.225 120.300 0.009 0.000 3.127 15 Y HA 0.761 5.310 4.550 -0.001 0.000 0.196 15 Y C 1.599 177.499 175.900 0.000 0.000 0.920 15 Y CA -0.549 57.555 58.100 0.007 0.000 1.664 15 Y CB -0.338 38.128 38.460 0.009 0.000 1.399 15 Y HN 0.238 nan 8.280 nan 0.000 0.435 16 G N 0.545 109.521 108.800 0.293 0.000 3.252 16 G HA2 0.532 4.491 3.960 -0.001 0.000 0.181 16 G HA3 0.532 4.491 3.960 -0.001 0.000 0.181 16 G C -1.191 173.770 174.900 0.101 0.000 1.187 16 G CA -0.539 44.653 45.100 0.153 0.000 0.886 16 G HN 0.057 nan 8.290 nan 0.000 0.615 17 V N -0.299 119.664 119.914 0.082 0.000 2.863 17 V HA 0.620 4.739 4.120 -0.001 0.000 0.307 17 V C -0.165 175.929 176.094 -0.000 0.000 1.061 17 V CA -0.517 61.781 62.300 -0.004 0.000 1.024 17 V CB 1.459 33.279 31.823 -0.004 0.000 1.049 17 V HN 0.408 nan 8.190 nan 0.000 0.471 18 V N 2.493 122.313 119.914 -0.157 0.000 2.709 18 V HA 0.536 4.655 4.120 -0.001 0.000 0.308 18 V C -1.409 174.534 176.094 -0.251 0.000 1.062 18 V CA -0.702 61.556 62.300 -0.069 0.000 0.901 18 V CB 1.813 33.634 31.823 -0.004 0.000 1.003 18 V HN 0.762 nan 8.190 nan 0.000 0.425 19 Y N 2.019 122.368 120.300 0.082 0.000 2.406 19 Y HA 0.469 5.018 4.550 -0.001 0.000 0.340 19 Y C 0.188 176.101 175.900 0.021 0.000 0.975 19 Y CA -0.717 57.411 58.100 0.047 0.000 1.056 19 Y CB 2.157 40.644 38.460 0.045 0.000 1.210 19 Y HN 0.551 nan 8.280 nan 0.000 0.448 20 K N 2.461 122.936 120.400 0.125 0.000 2.326 20 K HA 0.746 5.065 4.320 -0.001 0.000 0.275 20 K C -0.968 175.605 176.600 -0.045 0.000 1.018 20 K CA 0.016 56.250 56.287 -0.088 0.000 0.962 20 K CB 0.445 32.776 32.500 -0.282 0.000 0.953 20 K HN 0.796 nan 8.250 nan 0.000 0.475 21 A N 3.404 126.162 122.820 -0.103 0.000 2.583 21 A HA 0.480 4.799 4.320 -0.001 0.000 0.292 21 A C -1.723 175.881 177.584 0.032 0.000 1.045 21 A CA -1.075 50.954 52.037 -0.013 0.000 0.672 21 A CB 1.098 20.117 19.000 0.031 0.000 1.283 21 A HN 0.898 nan 8.150 nan 0.000 0.419 22 R N 1.377 121.931 120.500 0.089 0.000 2.725 22 R HA 0.569 4.908 4.340 -0.001 0.000 0.277 22 R C -1.087 175.265 176.300 0.086 0.000 0.987 22 R CA -0.844 55.307 56.100 0.086 0.000 0.901 22 R CB 1.452 31.751 30.300 -0.002 0.000 1.207 22 R HN 0.595 nan 8.270 nan 0.000 0.463 23 N N 2.077 120.776 118.700 -0.001 0.000 2.431 23 N HA -0.001 4.738 4.740 -0.001 0.000 0.265 23 N C 0.004 175.395 175.510 -0.198 0.000 1.184 23 N CA 0.152 53.022 53.050 -0.299 0.000 0.943 23 N CB 1.052 39.367 38.487 -0.286 0.000 1.080 23 N HN 0.626 nan 8.380 nan 0.000 0.477 24 K N 2.987 123.254 120.400 -0.222 0.000 2.360 24 K HA -0.049 4.270 4.320 -0.001 0.000 0.201 24 K C 1.208 177.733 176.600 -0.125 0.000 1.046 24 K CA 0.963 57.167 56.287 -0.139 0.000 0.945 24 K CB 0.322 32.745 32.500 -0.129 0.000 0.750 24 K HN 0.553 nan 8.250 nan 0.000 0.464 25 L N -0.802 120.326 121.223 -0.159 0.000 2.575 25 L HA 0.036 4.375 4.340 -0.001 0.000 0.228 25 L C 1.901 178.714 176.870 -0.094 0.000 1.075 25 L CA 0.660 55.428 54.840 -0.120 0.000 0.867 25 L CB 0.382 42.362 42.059 -0.133 0.000 1.097 25 L HN 0.178 nan 8.230 nan 0.000 0.485 26 T N -5.419 109.075 114.554 -0.101 0.000 3.004 26 T HA 0.263 4.612 4.350 -0.001 0.000 0.266 26 T C 1.457 176.134 174.700 -0.038 0.000 0.986 26 T CA 0.525 62.589 62.100 -0.061 0.000 0.902 26 T CB 0.969 69.805 68.868 -0.054 0.000 1.118 26 T HN 0.262 nan 8.240 nan 0.000 0.522 27 G N 2.013 110.785 108.800 -0.046 0.000 2.196 27 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.268 27 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.268 27 G C -0.101 174.805 174.900 0.009 0.000 0.975 27 G CA 0.508 45.596 45.100 -0.020 0.000 0.648 27 G HN 0.975 nan 8.290 nan 0.000 0.538 28 E N 0.400 120.612 120.200 0.020 0.000 2.480 28 E HA 0.330 4.679 4.350 -0.001 0.000 0.258 28 E C 0.339 176.995 176.600 0.094 0.000 0.984 28 E CA -0.363 56.077 56.400 0.065 0.000 0.930 28 E CB 0.504 30.252 29.700 0.079 0.000 0.936 28 E HN 0.168 nan 8.360 nan 0.000 0.466 29 V N 5.951 125.925 119.914 0.099 0.000 2.509 29 V HA 0.349 4.468 4.120 -0.001 0.000 0.284 29 V C 0.295 176.477 176.094 0.147 0.000 1.047 29 V CA -0.322 62.017 62.300 0.065 0.000 0.952 29 V CB 1.030 32.861 31.823 0.013 0.000 0.988 29 V HN 0.613 nan 8.190 nan 0.000 0.469 30 V N 1.781 121.756 119.914 0.102 0.000 3.160 30 V HA 1.032 5.151 4.120 -0.001 0.000 0.310 30 V C -0.358 175.822 176.094 0.143 0.000 1.181 30 V CA -0.994 61.405 62.300 0.164 0.000 1.047 30 V CB 2.131 34.018 31.823 0.107 0.000 1.068 30 V HN 1.075 nan 8.190 nan 0.000 0.441 31 A N 2.432 125.387 122.820 0.224 0.000 2.285 31 A HA 0.811 5.131 4.320 -0.001 0.000 0.310 31 A C -0.628 177.086 177.584 0.216 0.000 1.266 31 A CA -0.579 51.606 52.037 0.247 0.000 0.832 31 A CB 0.334 19.528 19.000 0.322 0.000 1.163 31 A HN 0.961 nan 8.150 nan 0.000 0.499 32 L N 2.724 124.035 121.223 0.147 0.000 2.281 32 L HA 0.347 4.687 4.340 -0.001 0.000 0.285 32 L C 0.643 177.674 176.870 0.270 0.000 1.074 32 L CA -0.126 54.798 54.840 0.140 0.000 0.817 32 L CB 0.909 43.023 42.059 0.090 0.000 1.168 32 L HN 0.614 nan 8.230 nan 0.000 0.434 33 K N 5.390 125.967 120.400 0.296 0.000 2.263 33 K HA 0.224 4.543 4.320 -0.001 0.000 0.272 33 K C -0.594 176.128 176.600 0.204 0.000 1.033 33 K CA -0.623 55.843 56.287 0.298 0.000 0.884 33 K CB 0.988 33.754 32.500 0.442 0.000 1.107 33 K HN 0.472 nan 8.250 nan 0.000 0.460 34 K N 6.881 127.378 120.400 0.162 0.000 2.292 34 K HA 0.205 4.524 4.320 -0.001 0.000 0.270 34 K C -0.542 176.009 176.600 -0.082 0.000 1.062 34 K CA -0.504 55.743 56.287 -0.065 0.000 0.916 34 K CB 0.373 32.846 32.500 -0.045 0.000 1.166 34 K HN 0.448 nan 8.250 nan 0.000 0.458 35 I N 2.969 123.421 120.570 -0.197 0.000 2.696 35 I HA 0.180 4.350 4.170 -0.001 0.000 0.284 35 I C 0.864 176.868 176.117 -0.188 0.000 1.129 35 I CA -0.340 60.838 61.300 -0.204 0.000 1.410 35 I CB 0.602 38.380 38.000 -0.370 0.000 1.399 35 I HN 0.387 nan 8.210 nan 0.000 0.579 36 R N 5.217 125.653 120.500 -0.107 0.000 2.346 36 R HA 0.487 4.826 4.340 -0.001 0.000 0.311 36 R C -0.320 175.933 176.300 -0.078 0.000 0.983 36 R CA -0.549 55.497 56.100 -0.090 0.000 0.880 36 R CB 1.142 31.418 30.300 -0.041 0.000 1.100 36 R HN 0.646 nan 8.270 nan 0.000 0.453 37 L N 3.169 124.344 121.223 -0.080 0.000 3.288 37 L HA 0.172 4.511 4.340 -0.001 0.000 0.293 37 L C -0.775 176.071 176.870 -0.039 0.000 1.294 37 L CA -0.348 54.452 54.840 -0.067 0.000 1.006 37 L CB 0.612 42.620 42.059 -0.085 0.000 1.407 37 L HN 0.637 nan 8.230 nan 0.000 0.592 38 D N 0.064 120.447 120.400 -0.029 0.000 2.662 38 D HA -0.123 4.516 4.640 -0.001 0.000 0.237 38 D C 1.546 177.839 176.300 -0.012 0.000 1.154 38 D CA 0.417 54.407 54.000 -0.016 0.000 0.861 38 D CB 0.554 41.349 40.800 -0.009 0.000 1.146 38 D HN 0.227 nan 8.370 nan 0.000 0.518 39 T N -0.923 113.626 114.554 -0.008 0.000 3.699 39 T HA -0.086 4.263 4.350 -0.001 0.000 0.257 39 T C 0.979 175.678 174.700 -0.002 0.000 1.155 39 T CA 0.214 62.312 62.100 -0.005 0.000 0.987 39 T CB -0.078 68.789 68.868 -0.002 0.000 1.028 39 T HN 0.357 nan 8.240 nan 0.000 0.583 40 E N 0.221 120.420 120.200 -0.002 0.000 2.514 40 E HA 0.142 4.492 4.350 -0.001 0.000 0.215 40 E C 1.442 178.043 176.600 0.001 0.000 0.946 40 E CA 0.337 56.737 56.400 0.000 0.000 1.038 40 E CB 0.237 29.938 29.700 0.001 0.000 1.069 40 E HN 0.615 nan 8.360 nan 0.000 0.503 41 T N -0.391 114.163 114.554 -0.000 0.000 3.306 41 T HA 0.177 4.527 4.350 -0.001 0.000 0.187 41 T C 0.662 175.364 174.700 0.004 0.000 0.759 41 T CA 0.313 62.414 62.100 0.002 0.000 2.541 41 T CB -0.080 68.787 68.868 -0.001 0.000 1.975 41 T HN -0.077 nan 8.240 nan 0.000 0.370 42 E N 0.293 120.494 120.200 0.003 0.000 2.835 42 E HA 0.349 4.698 4.350 -0.001 0.000 0.183 42 E C 0.578 177.180 176.600 0.003 0.000 0.934 42 E CA 0.384 56.788 56.400 0.006 0.000 1.324 42 E CB 0.851 30.558 29.700 0.012 0.000 1.038 42 E HN 0.826 nan 8.360 nan 0.000 0.481 43 G N 0.768 109.566 108.800 -0.003 0.000 2.660 43 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.215 43 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.215 43 G C -0.098 174.790 174.900 -0.020 0.000 1.345 43 G CA -0.445 44.651 45.100 -0.007 0.000 0.877 43 G HN 0.057 nan 8.290 nan 0.000 0.549 44 V N 2.556 122.454 119.914 -0.027 0.000 2.509 44 V HA 0.283 4.402 4.120 -0.001 0.000 0.297 44 V C -1.131 174.946 176.094 -0.028 0.000 1.014 44 V CA 0.039 62.308 62.300 -0.052 0.000 1.127 44 V CB 0.416 32.206 31.823 -0.054 0.000 0.925 44 V HN 0.674 nan 8.190 nan 0.000 0.480 45 P HA 0.039 nan 4.420 nan 0.000 0.267 45 P C 1.010 178.347 177.300 0.061 0.000 1.200 45 P CA 0.192 63.310 63.100 0.030 0.000 0.772 45 P CB 0.555 32.294 31.700 0.065 0.000 0.855 46 S N 0.964 116.715 115.700 0.085 0.000 2.402 46 S HA -0.167 4.302 4.470 -0.001 0.000 0.229 46 S C 1.731 176.415 174.600 0.140 0.000 1.021 46 S CA 1.874 60.130 58.200 0.094 0.000 0.974 46 S CB -1.722 61.532 63.200 0.089 0.000 0.800 46 S HN 0.614 nan 8.310 nan 0.000 0.484 47 T N 0.909 115.580 114.554 0.195 0.000 2.624 47 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 47 T C 2.041 176.985 174.700 0.406 0.000 1.041 47 T CA 1.657 63.924 62.100 0.278 0.000 1.159 47 T CB -1.261 67.789 68.868 0.303 0.000 0.863 47 T HN 0.648 nan 8.240 nan 0.000 0.434 48 A N 1.540 124.575 122.820 0.358 0.000 1.929 48 A HA 0.157 4.476 4.320 -0.001 0.000 0.216 48 A C 2.491 180.116 177.584 0.069 0.000 1.176 48 A CA 1.091 53.190 52.037 0.103 0.000 0.628 48 A CB -0.681 18.096 19.000 -0.372 0.000 0.816 48 A HN 0.520 nan 8.150 nan 0.000 0.444 49 I N -0.429 120.174 120.570 0.056 0.000 2.248 49 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 49 I C 2.499 178.660 176.117 0.074 0.000 1.107 49 I CA 1.688 63.017 61.300 0.048 0.000 1.373 49 I CB -0.828 37.201 38.000 0.048 0.000 1.055 49 I HN 0.350 nan 8.210 nan 0.000 0.418 50 R N 0.058 120.622 120.500 0.108 0.000 2.210 50 R HA -0.058 4.281 4.340 -0.001 0.000 0.203 50 R C 2.138 178.516 176.300 0.130 0.000 1.010 50 R CA 0.397 56.564 56.100 0.110 0.000 1.008 50 R CB -0.052 30.316 30.300 0.113 0.000 0.923 50 R HN 0.394 nan 8.270 nan 0.000 0.469 51 E N 0.766 121.064 120.200 0.163 0.000 2.122 51 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 51 E C 1.597 178.269 176.600 0.121 0.000 0.977 51 E CA 0.680 57.198 56.400 0.196 0.000 0.820 51 E CB 0.226 30.102 29.700 0.293 0.000 0.770 51 E HN 0.247 nan 8.360 nan 0.000 0.462 52 I N 0.951 121.569 120.570 0.081 0.000 2.406 52 I HA -0.183 3.986 4.170 -0.001 0.000 0.249 52 I C 2.422 178.547 176.117 0.013 0.000 1.122 52 I CA 0.900 62.209 61.300 0.015 0.000 1.431 52 I CB -0.018 37.966 38.000 -0.027 0.000 1.087 52 I HN 0.104 nan 8.210 nan 0.000 0.424 53 S N 1.199 116.920 115.700 0.035 0.000 2.377 53 S HA -0.013 4.456 4.470 -0.001 0.000 0.223 53 S C 1.959 176.580 174.600 0.035 0.000 1.030 53 S CA 0.732 58.951 58.200 0.033 0.000 0.970 53 S CB -0.693 62.533 63.200 0.042 0.000 0.830 53 S HN 0.339 nan 8.310 nan 0.000 0.473 54 L N 0.023 121.278 121.223 0.053 0.000 2.109 54 L HA 0.107 4.446 4.340 -0.001 0.000 0.207 54 L C 2.459 179.321 176.870 -0.013 0.000 1.086 54 L CA 0.648 55.521 54.840 0.056 0.000 0.760 54 L CB -0.431 41.705 42.059 0.127 0.000 0.910 54 L HN 0.255 nan 8.230 nan 0.000 0.437 55 L N 0.548 121.738 121.223 -0.055 0.000 2.209 55 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 55 L C 2.276 179.086 176.870 -0.099 0.000 1.094 55 L CA 1.315 56.057 54.840 -0.162 0.000 0.790 55 L CB -0.349 41.637 42.059 -0.122 0.000 0.932 55 L HN 0.209 nan 8.230 nan 0.000 0.447 56 K N -1.034 119.335 120.400 -0.051 0.000 2.591 56 K HA -0.034 4.285 4.320 -0.001 0.000 0.197 56 K C 0.935 177.527 176.600 -0.014 0.000 1.026 56 K CA 0.859 57.124 56.287 -0.037 0.000 1.127 56 K CB -0.030 32.453 32.500 -0.028 0.000 0.871 56 K HN 0.378 nan 8.250 nan 0.000 0.507 57 E N 0.343 120.537 120.200 -0.010 0.000 2.571 57 E HA 0.192 4.541 4.350 -0.001 0.000 0.222 57 E C -0.563 176.062 176.600 0.041 0.000 0.904 57 E CA -0.173 56.245 56.400 0.030 0.000 1.157 57 E CB 0.611 30.342 29.700 0.051 0.000 1.158 57 E HN 0.261 nan 8.360 nan 0.000 0.540 58 L N 2.462 123.675 121.223 -0.018 0.000 2.259 58 L HA 0.323 4.662 4.340 -0.001 0.000 0.288 58 L C -0.132 176.668 176.870 -0.117 0.000 1.051 58 L CA -0.288 54.531 54.840 -0.036 0.000 0.824 58 L CB 0.629 42.630 42.059 -0.095 0.000 1.206 58 L HN 0.003 nan 8.230 nan 0.000 0.429 59 N N 3.257 121.881 118.700 -0.126 0.000 2.501 59 N HA 0.247 4.986 4.740 -0.001 0.000 0.245 59 N C -1.301 173.971 175.510 -0.396 0.000 0.974 59 N CA -0.446 52.490 53.050 -0.191 0.000 0.941 59 N CB 0.684 39.113 38.487 -0.096 0.000 1.122 59 N HN 0.623 nan 8.380 nan 0.000 0.507 60 H N 2.981 121.747 119.070 -0.507 0.000 3.038 60 H HA 0.318 4.874 4.556 -0.001 0.000 0.362 60 H C -2.050 173.078 175.328 -0.333 0.000 1.167 60 H CA -1.204 54.480 56.048 -0.607 0.000 1.197 60 H CB 2.099 31.312 29.762 -0.915 0.000 1.840 60 H HN 0.315 nan 8.280 nan 0.000 0.540 61 P HA -0.126 nan 4.420 nan 0.000 0.217 61 P C -0.196 177.022 177.300 -0.136 0.000 1.151 61 P CA 1.551 64.437 63.100 -0.357 0.000 0.849 61 P CB 0.203 31.644 31.700 -0.433 0.000 0.787 62 N N -1.297 117.446 118.700 0.072 0.000 2.273 62 N HA 0.243 4.982 4.740 -0.001 0.000 0.231 62 N C -0.230 175.321 175.510 0.068 0.000 1.134 62 N CA -0.075 53.033 53.050 0.095 0.000 0.856 62 N CB 0.185 38.748 38.487 0.127 0.000 1.068 62 N HN 0.135 nan 8.380 nan 0.000 0.510 63 I N 0.781 121.368 120.570 0.029 0.000 2.533 63 I HA 0.257 4.426 4.170 -0.001 0.000 0.290 63 I C 0.013 176.095 176.117 -0.057 0.000 1.056 63 I CA -1.426 59.864 61.300 -0.016 0.000 1.057 63 I CB 2.068 40.021 38.000 -0.079 0.000 1.240 63 I HN -0.207 nan 8.210 nan 0.000 0.423 64 V N 3.049 122.938 119.914 -0.042 0.000 2.843 64 V HA -0.029 4.090 4.120 -0.001 0.000 0.305 64 V C 0.378 176.478 176.094 0.010 0.000 1.120 64 V CA -0.200 62.089 62.300 -0.018 0.000 1.254 64 V CB -0.257 31.549 31.823 -0.027 0.000 0.901 64 V HN 0.731 nan 8.190 nan 0.000 0.503 65 K N 2.853 123.282 120.400 0.047 0.000 2.248 65 K HA 0.468 4.787 4.320 -0.001 0.000 0.281 65 K C -0.683 175.981 176.600 0.106 0.000 1.054 65 K CA -0.809 55.498 56.287 0.033 0.000 0.903 65 K CB 1.103 33.609 32.500 0.009 0.000 1.077 65 K HN 0.663 nan 8.250 nan 0.000 0.474 66 L N 6.398 127.646 121.223 0.042 0.000 2.325 66 L HA 0.129 4.468 4.340 -0.001 0.000 0.284 66 L C 0.341 177.146 176.870 -0.107 0.000 1.089 66 L CA 0.438 55.226 54.840 -0.087 0.000 0.836 66 L CB 0.407 42.384 42.059 -0.137 0.000 1.184 66 L HN 0.821 nan 8.230 nan 0.000 0.444 67 L N 2.696 123.843 121.223 -0.127 0.000 2.145 67 L HA 0.254 4.593 4.340 -0.001 0.000 0.201 67 L C 0.006 176.835 176.870 -0.069 0.000 1.075 67 L CA 0.548 55.353 54.840 -0.059 0.000 0.773 67 L CB 0.045 42.095 42.059 -0.015 0.000 0.936 67 L HN 0.668 nan 8.230 nan 0.000 0.451 68 D N -2.140 118.183 120.400 -0.129 0.000 2.706 68 D HA 0.322 4.961 4.640 -0.001 0.000 0.225 68 D C -1.343 174.865 176.300 -0.155 0.000 1.241 68 D CA -0.216 53.728 54.000 -0.093 0.000 0.784 68 D CB 2.276 43.066 40.800 -0.016 0.000 1.521 68 D HN -0.308 nan 8.370 nan 0.000 0.461 69 V N 3.225 123.067 119.914 -0.121 0.000 2.483 69 V HA 0.570 4.689 4.120 -0.001 0.000 0.295 69 V C 0.165 176.194 176.094 -0.109 0.000 1.035 69 V CA -0.632 61.569 62.300 -0.165 0.000 0.896 69 V CB 1.598 33.292 31.823 -0.215 0.000 0.986 69 V HN 0.498 nan 8.190 nan 0.000 0.447 70 I N 4.354 124.869 120.570 -0.091 0.000 2.410 70 I HA 0.421 4.590 4.170 -0.001 0.000 0.286 70 I C -0.173 175.957 176.117 0.023 0.000 1.009 70 I CA -0.448 60.871 61.300 0.032 0.000 1.111 70 I CB 1.110 39.152 38.000 0.070 0.000 1.262 70 I HN 0.666 nan 8.210 nan 0.000 0.443 71 H N 3.947 123.042 119.070 0.043 0.000 2.481 71 H HA 0.456 5.011 4.556 -0.001 0.000 0.339 71 H C 0.058 175.413 175.328 0.046 0.000 1.131 71 H CA -0.395 55.668 56.048 0.026 0.000 1.301 71 H CB 2.066 31.832 29.762 0.007 0.000 1.476 71 H HN 0.524 nan 8.280 nan 0.000 0.529 72 T N -1.662 112.985 114.554 0.155 0.000 2.864 72 T HA 0.096 4.445 4.350 -0.001 0.000 0.289 72 T C 1.045 175.786 174.700 0.070 0.000 1.082 72 T CA -0.896 61.267 62.100 0.104 0.000 1.009 72 T CB 2.159 71.082 68.868 0.092 0.000 1.234 72 T HN 0.676 nan 8.240 nan 0.000 0.526 73 E N 0.490 120.717 120.200 0.044 0.000 2.147 73 E HA -0.253 4.096 4.350 -0.001 0.000 0.199 73 E C 1.115 177.723 176.600 0.014 0.000 1.005 73 E CA 2.330 58.745 56.400 0.026 0.000 0.810 73 E CB -0.073 29.638 29.700 0.018 0.000 0.736 73 E HN 0.751 nan 8.360 nan 0.000 0.460 74 N N -0.950 117.756 118.700 0.010 0.000 2.257 74 N HA 0.091 4.830 4.740 -0.001 0.000 0.200 74 N C -0.431 175.052 175.510 -0.045 0.000 1.163 74 N CA 0.048 53.092 53.050 -0.011 0.000 0.891 74 N CB 0.620 39.106 38.487 -0.002 0.000 1.067 74 N HN -0.118 nan 8.380 nan 0.000 0.497 75 K N -0.134 120.231 120.400 -0.058 0.000 2.482 75 K HA 0.531 4.850 4.320 -0.001 0.000 0.257 75 K C -1.870 174.615 176.600 -0.192 0.000 0.969 75 K CA -0.944 55.240 56.287 -0.172 0.000 0.842 75 K CB 2.569 34.922 32.500 -0.245 0.000 1.359 75 K HN -0.103 nan 8.250 nan 0.000 0.441 76 L N 1.985 123.011 121.223 -0.328 0.000 2.406 76 L HA 0.436 4.775 4.340 -0.001 0.000 0.272 76 L C -1.963 174.702 176.870 -0.342 0.000 0.980 76 L CA -0.347 54.331 54.840 -0.270 0.000 0.831 76 L CB 1.078 42.985 42.059 -0.253 0.000 1.253 76 L HN 0.576 nan 8.230 nan 0.000 0.406 77 Y N 5.494 125.703 120.300 -0.152 0.000 2.328 77 Y HA 0.524 5.073 4.550 -0.001 0.000 0.333 77 Y C -0.343 175.437 175.900 -0.199 0.000 0.958 77 Y CA -0.687 57.329 58.100 -0.140 0.000 1.167 77 Y CB 1.686 40.072 38.460 -0.124 0.000 1.151 77 Y HN 0.367 nan 8.280 nan 0.000 0.470 78 L N 4.878 126.072 121.223 -0.048 0.000 2.307 78 L HA 0.527 4.866 4.340 -0.001 0.000 0.282 78 L C -0.702 175.990 176.870 -0.298 0.000 1.051 78 L CA -1.005 53.693 54.840 -0.236 0.000 0.804 78 L CB 1.381 43.303 42.059 -0.228 0.000 1.197 78 L HN 0.318 nan 8.230 nan 0.000 0.431 79 V N 4.235 123.878 119.914 -0.451 0.000 2.350 79 V HA 0.415 4.534 4.120 -0.001 0.000 0.285 79 V C -0.361 175.519 176.094 -0.357 0.000 1.014 79 V CA -0.355 61.735 62.300 -0.350 0.000 0.831 79 V CB 1.359 32.974 31.823 -0.348 0.000 1.000 79 V HN 0.417 nan 8.190 nan 0.000 0.433 80 F N 2.185 122.125 119.950 -0.018 0.000 2.541 80 F HA 0.487 5.013 4.527 -0.001 0.000 0.331 80 F C 0.853 176.679 175.800 0.042 0.000 1.057 80 F CA -0.884 57.123 58.000 0.012 0.000 0.975 80 F CB 1.174 40.191 39.000 0.027 0.000 1.246 80 F HN 0.603 nan 8.300 nan 0.000 0.484 81 E N 1.243 121.591 120.200 0.247 0.000 2.438 81 E HA 0.012 4.361 4.350 -0.001 0.000 0.261 81 E C -1.527 175.206 176.600 0.222 0.000 1.103 81 E CA -0.232 56.280 56.400 0.187 0.000 0.959 81 E CB 0.820 30.585 29.700 0.108 0.000 0.958 81 E HN 0.547 nan 8.360 nan 0.000 0.447 82 F N 2.587 122.575 119.950 0.064 0.000 2.444 82 F HA 0.456 4.983 4.527 -0.001 0.000 0.342 82 F C -1.505 174.311 175.800 0.027 0.000 1.121 82 F CA -0.917 57.110 58.000 0.045 0.000 0.997 82 F CB 0.831 39.862 39.000 0.051 0.000 1.130 82 F HN 0.367 nan 8.300 nan 0.000 0.454 83 L N 5.410 126.121 121.223 -0.854 0.000 2.333 83 L HA 0.308 4.648 4.340 -0.001 0.000 0.263 83 L C 1.175 177.468 176.870 -0.960 0.000 1.014 83 L CA -0.622 53.817 54.840 -0.669 0.000 0.820 83 L CB 1.392 43.252 42.059 -0.332 0.000 1.352 83 L HN 0.639 nan 8.230 nan 0.000 0.421 84 H N 0.967 119.678 119.070 -0.599 0.000 2.321 84 H HA -0.028 4.527 4.556 -0.001 0.000 0.300 84 H C -0.152 175.030 175.328 -0.243 0.000 1.087 84 H CA 1.866 57.681 56.048 -0.389 0.000 1.319 84 H CB 0.759 30.411 29.762 -0.183 0.000 1.379 84 H HN 0.703 nan 8.280 nan 0.000 0.501 85 Q N 0.483 120.199 119.800 -0.139 0.000 2.832 85 Q HA 0.211 4.550 4.340 -0.001 0.000 0.322 85 Q C -1.575 174.370 176.000 -0.092 0.000 0.842 85 Q CA -0.927 54.811 55.803 -0.108 0.000 0.780 85 Q CB 1.588 30.325 28.738 -0.003 0.000 1.411 85 Q HN 0.165 nan 8.270 nan 0.000 0.490 86 D N -0.167 120.202 120.400 -0.051 0.000 2.388 86 D HA 0.196 4.835 4.640 -0.001 0.000 0.254 86 D C 0.556 176.872 176.300 0.027 0.000 1.111 86 D CA -0.782 53.191 54.000 -0.044 0.000 0.993 86 D CB 0.871 41.644 40.800 -0.046 0.000 1.118 86 D HN 0.597 nan 8.370 nan 0.000 0.502 87 L N -0.601 120.634 121.223 0.020 0.000 2.156 87 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 87 L C 2.003 178.959 176.870 0.143 0.000 1.095 87 L CA 1.065 55.974 54.840 0.116 0.000 0.770 87 L CB -0.242 41.848 42.059 0.052 0.000 0.914 87 L HN 0.410 nan 8.230 nan 0.000 0.439 88 K N 0.611 121.056 120.400 0.074 0.000 2.211 88 K HA -0.189 4.130 4.320 -0.001 0.000 0.203 88 K C 1.859 178.509 176.600 0.082 0.000 1.050 88 K CA 1.551 57.880 56.287 0.070 0.000 0.945 88 K CB 0.061 32.585 32.500 0.041 0.000 0.732 88 K HN 0.125 nan 8.250 nan 0.000 0.451 89 K N -1.423 119.038 120.400 0.102 0.000 2.276 89 K HA 0.102 4.422 4.320 -0.001 0.000 0.198 89 K C 1.542 178.251 176.600 0.180 0.000 1.052 89 K CA 0.311 56.663 56.287 0.107 0.000 0.984 89 K CB -0.168 32.382 32.500 0.083 0.000 0.836 89 K HN 0.039 nan 8.250 nan 0.000 0.490 90 F N 1.436 121.415 119.950 0.048 0.000 2.307 90 F HA -0.130 4.396 4.527 -0.001 0.000 0.301 90 F C 1.653 177.500 175.800 0.078 0.000 1.076 90 F CA 1.402 59.445 58.000 0.071 0.000 1.383 90 F CB 0.006 39.064 39.000 0.096 0.000 1.055 90 F HN -0.013 nan 8.300 nan 0.000 0.526 91 M N -0.780 118.816 119.600 -0.006 0.000 2.276 91 M HA -0.092 4.387 4.480 -0.001 0.000 0.262 91 M C 1.788 178.045 176.300 -0.073 0.000 1.098 91 M CA 1.202 56.430 55.300 -0.120 0.000 1.167 91 M CB -0.339 32.256 32.600 -0.008 0.000 1.337 91 M HN -0.181 nan 8.290 nan 0.000 0.446 92 D N 0.652 121.051 120.400 -0.000 0.000 2.182 92 D HA -0.091 4.549 4.640 -0.001 0.000 0.201 92 D C 1.553 177.856 176.300 0.005 0.000 0.986 92 D CA 1.354 55.361 54.000 0.012 0.000 0.847 92 D CB -0.023 40.799 40.800 0.036 0.000 0.942 92 D HN 0.351 nan 8.370 nan 0.000 0.467 93 A N -0.583 122.245 122.820 0.014 0.000 2.238 93 A HA 0.099 4.418 4.320 -0.001 0.000 0.208 93 A C 2.006 179.588 177.584 -0.003 0.000 1.177 93 A CA 0.487 52.542 52.037 0.030 0.000 0.804 93 A CB 0.266 19.314 19.000 0.080 0.000 0.823 93 A HN 0.034 nan 8.150 nan 0.000 0.482 94 S N -0.913 114.737 115.700 -0.083 0.000 2.603 94 S HA 0.501 4.970 4.470 -0.001 0.000 0.232 94 S C 0.943 175.481 174.600 -0.104 0.000 1.016 94 S CA 0.188 58.302 58.200 -0.144 0.000 0.976 94 S CB 0.104 63.052 63.200 -0.420 0.000 0.921 94 S HN 0.713 nan 8.310 nan 0.000 0.516 95 A N 1.282 124.061 122.820 -0.067 0.000 2.386 95 A HA 0.466 4.785 4.320 -0.001 0.000 0.246 95 A C 1.218 178.786 177.584 -0.027 0.000 1.089 95 A CA 0.262 52.273 52.037 -0.044 0.000 0.790 95 A CB -0.272 18.711 19.000 -0.028 0.000 1.042 95 A HN 1.054 nan 8.150 nan 0.000 0.497 96 L N -1.850 119.359 121.223 -0.024 0.000 5.259 96 L HA -0.297 4.042 4.340 -0.001 0.000 0.412 96 L C 0.935 177.795 176.870 -0.017 0.000 0.876 96 L CA 3.379 58.209 54.840 -0.017 0.000 1.762 96 L CB -3.153 38.902 42.059 -0.007 0.000 1.441 96 L HN 1.124 nan 8.230 nan 0.000 0.615 97 T N -3.116 111.425 114.554 -0.022 0.000 2.969 97 T HA 0.578 4.927 4.350 -0.001 0.000 0.250 97 T C 1.337 176.018 174.700 -0.033 0.000 1.021 97 T CA 0.886 62.974 62.100 -0.020 0.000 1.003 97 T CB -0.029 68.834 68.868 -0.008 0.000 1.040 97 T HN 2.052 nan 8.240 nan 0.000 0.492 98 G N 2.232 111.002 108.800 -0.050 0.000 3.149 98 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.685 98 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.685 98 G C -0.331 174.524 174.900 -0.075 0.000 1.589 98 G CA -0.543 44.520 45.100 -0.063 0.000 1.187 98 G HN 0.644 nan 8.290 nan 0.000 0.604 99 I N 3.233 123.741 120.570 -0.102 0.000 2.533 99 I HA 0.106 4.275 4.170 -0.001 0.000 0.284 99 I C -1.467 174.635 176.117 -0.025 0.000 1.109 99 I CA -1.357 59.884 61.300 -0.098 0.000 1.412 99 I CB 0.772 38.700 38.000 -0.120 0.000 1.396 99 I HN 0.233 nan 8.210 nan 0.000 0.543 100 P HA -0.040 nan 4.420 nan 0.000 0.262 100 P C 0.841 178.147 177.300 0.010 0.000 1.182 100 P CA -0.225 62.877 63.100 0.004 0.000 0.761 100 P CB 0.505 32.210 31.700 0.008 0.000 0.795 101 L N 5.538 126.778 121.223 0.028 0.000 2.079 101 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 101 L C -0.580 176.319 176.870 0.048 0.000 1.081 101 L CA 2.533 57.415 54.840 0.070 0.000 0.752 101 L CB -2.802 39.312 42.059 0.091 0.000 0.896 101 L HN 0.393 nan 8.230 nan 0.000 0.433 102 P HA -0.145 nan 4.420 nan 0.000 0.218 102 P C 2.032 179.288 177.300 -0.073 0.000 1.149 102 P CA 0.791 63.865 63.100 -0.043 0.000 0.817 102 P CB 0.067 31.740 31.700 -0.045 0.000 0.785 103 L N -0.862 120.302 121.223 -0.098 0.000 2.093 103 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 103 L C 2.180 178.849 176.870 -0.336 0.000 1.085 103 L CA 1.556 56.242 54.840 -0.256 0.000 0.755 103 L CB -1.156 40.767 42.059 -0.227 0.000 0.904 103 L HN -0.125 nan 8.230 nan 0.000 0.435 104 I N -0.524 119.993 120.570 -0.089 0.000 2.179 104 I HA -0.341 3.828 4.170 -0.001 0.000 0.242 104 I C 2.495 178.709 176.117 0.162 0.000 1.088 104 I CA 1.574 62.928 61.300 0.089 0.000 1.357 104 I CB -0.368 37.770 38.000 0.230 0.000 1.051 104 I HN 0.261 nan 8.210 nan 0.000 0.409 105 K N 0.276 120.756 120.400 0.134 0.000 2.209 105 K HA -0.191 4.128 4.320 -0.001 0.000 0.204 105 K C 2.264 178.961 176.600 0.162 0.000 1.048 105 K CA 1.509 57.867 56.287 0.118 0.000 0.940 105 K CB -0.022 32.356 32.500 -0.203 0.000 0.729 105 K HN 0.156 nan 8.250 nan 0.000 0.451 106 S N -0.473 115.271 115.700 0.075 0.000 2.345 106 S HA -0.111 4.359 4.470 -0.001 0.000 0.219 106 S C 1.754 176.522 174.600 0.279 0.000 1.031 106 S CA 0.675 58.953 58.200 0.131 0.000 0.984 106 S CB -0.325 62.896 63.200 0.035 0.000 0.874 106 S HN 0.373 nan 8.310 nan 0.000 0.451 107 Y N 1.319 121.686 120.300 0.110 0.000 2.128 107 Y HA -0.062 4.487 4.550 -0.001 0.000 0.284 107 Y C 2.366 178.300 175.900 0.057 0.000 1.154 107 Y CA 0.519 58.668 58.100 0.083 0.000 1.149 107 Y CB -1.325 37.202 38.460 0.111 0.000 0.976 107 Y HN 0.255 nan 8.280 nan 0.000 0.505 108 L N -0.757 120.616 121.223 0.250 0.000 1.970 108 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 108 L C 2.317 179.219 176.870 0.052 0.000 1.071 108 L CA 1.593 56.515 54.840 0.136 0.000 0.751 108 L CB -1.527 40.587 42.059 0.091 0.000 0.889 108 L HN 0.133 nan 8.230 nan 0.000 0.432 109 F N 0.290 120.090 119.950 -0.250 0.000 2.063 109 F HA -0.354 4.172 4.527 -0.001 0.000 0.298 109 F C 2.682 178.310 175.800 -0.287 0.000 1.105 109 F CA 2.309 59.921 58.000 -0.646 0.000 1.215 109 F CB -0.571 38.104 39.000 -0.542 0.000 0.972 109 F HN 0.284 nan 8.300 nan 0.000 0.483 110 Q N -0.367 119.397 119.800 -0.060 0.000 2.046 110 Q HA -0.168 4.171 4.340 -0.001 0.000 0.200 110 Q C 2.314 178.242 176.000 -0.120 0.000 0.975 110 Q CA 1.701 57.445 55.803 -0.098 0.000 0.836 110 Q CB -0.319 28.444 28.738 0.042 0.000 0.896 110 Q HN 0.445 nan 8.270 nan 0.000 0.428 111 L N 0.239 121.416 121.223 -0.077 0.000 2.362 111 L HA -0.157 4.183 4.340 -0.001 0.000 0.219 111 L C 1.978 178.774 176.870 -0.124 0.000 1.134 111 L CA 0.519 55.307 54.840 -0.086 0.000 0.807 111 L CB -0.106 41.920 42.059 -0.055 0.000 0.927 111 L HN 0.231 nan 8.230 nan 0.000 0.447 112 L N -1.363 119.755 121.223 -0.175 0.000 2.249 112 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 112 L C 2.523 179.253 176.870 -0.233 0.000 1.090 112 L CA 0.669 55.398 54.840 -0.184 0.000 0.802 112 L CB -0.102 41.846 42.059 -0.185 0.000 0.947 112 L HN 0.231 nan 8.230 nan 0.000 0.453 113 Q N -0.532 119.083 119.800 -0.308 0.000 2.172 113 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 113 Q C 2.192 178.036 176.000 -0.260 0.000 0.964 113 Q CA 1.320 56.973 55.803 -0.250 0.000 0.855 113 Q CB -0.223 28.374 28.738 -0.236 0.000 0.918 113 Q HN 0.579 nan 8.270 nan 0.000 0.444 114 G N 0.845 109.493 108.800 -0.255 0.000 2.394 114 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.215 114 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.215 114 G C 1.389 176.161 174.900 -0.214 0.000 1.165 114 G CA 0.081 44.975 45.100 -0.343 0.000 0.784 114 G HN 0.167 nan 8.290 nan 0.000 0.535 115 L N 0.599 121.706 121.223 -0.192 0.000 2.079 115 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 115 L C 3.285 179.922 176.870 -0.390 0.000 1.081 115 L CA 1.247 55.905 54.840 -0.304 0.000 0.752 115 L CB -0.250 41.623 42.059 -0.309 0.000 0.896 115 L HN 0.348 nan 8.230 nan 0.000 0.433 116 A N -1.039 121.650 122.820 -0.218 0.000 1.968 116 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 116 A C 2.048 179.621 177.584 -0.020 0.000 1.169 116 A CA 1.015 52.990 52.037 -0.104 0.000 0.638 116 A CB -0.647 18.316 19.000 -0.061 0.000 0.812 116 A HN 0.430 nan 8.150 nan 0.000 0.446 117 F N -0.348 119.482 119.950 -0.199 0.000 2.259 117 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 117 F C 2.383 178.182 175.800 -0.001 0.000 1.088 117 F CA 1.516 59.429 58.000 -0.145 0.000 1.358 117 F CB -0.123 38.573 39.000 -0.508 0.000 1.040 117 F HN 0.297 nan 8.300 nan 0.000 0.505 118 C N -0.556 118.841 119.300 0.162 0.000 2.476 118 C HA -0.143 4.316 4.460 -0.001 0.000 0.278 118 C C 2.638 177.842 174.990 0.356 0.000 1.274 118 C CA 1.266 60.440 59.018 0.260 0.000 1.713 118 C CB -1.466 26.444 27.740 0.284 0.000 2.039 118 C HN 0.503 nan 8.230 nan 0.000 0.484 119 H N 0.636 119.838 119.070 0.220 0.000 2.395 119 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 119 H C 2.411 177.858 175.328 0.199 0.000 1.070 119 H CA 1.385 57.610 56.048 0.296 0.000 1.356 119 H CB -0.034 29.868 29.762 0.233 0.000 1.401 119 H HN 0.561 nan 8.280 nan 0.000 0.524 120 S N 0.358 116.186 115.700 0.213 0.000 2.507 120 S HA -0.135 4.334 4.470 -0.001 0.000 0.235 120 S C 0.806 175.302 174.600 -0.173 0.000 0.988 120 S CA 0.930 59.135 58.200 0.009 0.000 0.944 120 S CB -0.225 62.929 63.200 -0.078 0.000 0.762 120 S HN 0.484 nan 8.310 nan 0.000 0.526 121 H N 1.622 120.624 119.070 -0.114 0.000 2.472 121 H HA 0.402 4.957 4.556 -0.001 0.000 0.287 121 H C 0.600 175.836 175.328 -0.153 0.000 1.112 121 H CA -0.071 55.895 56.048 -0.138 0.000 1.021 121 H CB 0.029 29.720 29.762 -0.118 0.000 1.635 121 H HN 0.539 nan 8.280 nan 0.000 0.559 122 R N -1.869 118.492 120.500 -0.232 0.000 3.741 122 R HA -0.167 4.173 4.340 -0.001 0.000 0.292 122 R C -1.426 174.545 176.300 -0.549 0.000 1.176 122 R CA 0.871 56.470 56.100 -0.834 0.000 0.794 122 R CB -3.126 26.752 30.300 -0.703 0.000 1.213 122 R HN 0.125 nan 8.270 nan 0.000 0.494 123 V N 0.475 120.401 119.914 0.020 0.000 2.715 123 V HA 0.703 4.823 4.120 -0.001 0.000 0.310 123 V C 0.166 176.551 176.094 0.484 0.000 1.054 123 V CA -0.758 61.691 62.300 0.249 0.000 0.928 123 V CB 2.017 34.007 31.823 0.278 0.000 1.007 123 V HN 0.288 nan 8.190 nan 0.000 0.437 124 L N 2.480 123.932 121.223 0.380 0.000 2.516 124 L HA 0.459 4.798 4.340 -0.001 0.000 0.267 124 L C 0.558 177.496 176.870 0.112 0.000 0.957 124 L CA -0.504 54.522 54.840 0.310 0.000 0.860 124 L CB 1.852 44.069 42.059 0.263 0.000 1.265 124 L HN 0.832 nan 8.230 nan 0.000 0.403 125 H N 4.171 123.237 119.070 -0.006 0.000 2.294 125 H HA 0.048 4.603 4.556 -0.001 0.000 0.306 125 H C 1.289 176.471 175.328 -0.244 0.000 1.065 125 H CA 1.952 57.847 56.048 -0.256 0.000 1.343 125 H CB 0.583 30.152 29.762 -0.323 0.000 1.396 125 H HN 0.772 nan 8.280 nan 0.000 0.506 126 R N -0.371 120.182 120.500 0.088 0.000 3.728 126 R HA -0.180 4.159 4.340 -0.001 0.000 0.478 126 R C -0.924 175.387 176.300 0.018 0.000 0.932 126 R CA 1.219 57.280 56.100 -0.066 0.000 1.317 126 R CB -1.302 28.789 30.300 -0.349 0.000 1.987 126 R HN 0.440 nan 8.270 nan 0.000 0.509 127 D N -0.212 120.308 120.400 0.201 0.000 3.404 127 D HA 0.210 4.849 4.640 -0.001 0.000 0.329 127 D C -0.910 175.334 176.300 -0.093 0.000 1.421 127 D CA -0.269 53.786 54.000 0.092 0.000 0.742 127 D CB 0.357 41.198 40.800 0.068 0.000 1.290 127 D HN 0.188 nan 8.370 nan 0.000 0.600 128 L N 2.178 123.220 121.223 -0.300 0.000 2.456 128 L HA 0.301 4.640 4.340 -0.001 0.000 0.277 128 L C 0.581 177.240 176.870 -0.351 0.000 1.124 128 L CA 0.375 54.941 54.840 -0.458 0.000 0.880 128 L CB 0.174 41.998 42.059 -0.392 0.000 1.192 128 L HN 0.098 nan 8.230 nan 0.000 0.463 129 K N 2.685 122.860 120.400 -0.375 0.000 2.495 129 K HA 0.536 4.855 4.320 -0.001 0.000 0.268 129 K C -2.638 173.757 176.600 -0.342 0.000 1.008 129 K CA -1.879 54.081 56.287 -0.545 0.000 0.882 129 K CB 1.388 33.644 32.500 -0.407 0.000 1.443 129 K HN -0.132 nan 8.250 nan 0.000 0.447 130 P HA -0.166 nan 4.420 nan 0.000 0.219 130 P C 0.669 177.913 177.300 -0.094 0.000 1.146 130 P CA 1.360 64.380 63.100 -0.135 0.000 0.808 130 P CB 0.177 31.851 31.700 -0.043 0.000 0.779 131 Q N -0.973 118.768 119.800 -0.097 0.000 2.167 131 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 131 Q C 1.459 177.401 176.000 -0.096 0.000 0.970 131 Q CA 1.111 56.866 55.803 -0.080 0.000 0.855 131 Q CB -0.744 27.948 28.738 -0.076 0.000 0.911 131 Q HN 0.294 nan 8.270 nan 0.000 0.438 132 N N -0.341 118.290 118.700 -0.114 0.000 2.398 132 N HA 0.070 4.809 4.740 -0.001 0.000 0.188 132 N C -0.490 174.959 175.510 -0.102 0.000 1.122 132 N CA 0.333 53.325 53.050 -0.097 0.000 0.866 132 N CB 0.480 38.926 38.487 -0.068 0.000 0.970 132 N HN 0.232 nan 8.380 nan 0.000 0.462 133 L N 1.572 122.719 121.223 -0.126 0.000 2.282 133 L HA 0.451 4.790 4.340 -0.001 0.000 0.288 133 L C -0.285 176.501 176.870 -0.141 0.000 1.033 133 L CA -0.346 54.411 54.840 -0.137 0.000 0.807 133 L CB 1.409 43.376 42.059 -0.153 0.000 1.209 133 L HN -0.198 nan 8.230 nan 0.000 0.423 134 L N 5.262 126.389 121.223 -0.160 0.000 2.362 134 L HA 0.657 4.996 4.340 -0.001 0.000 0.271 134 L C -0.406 176.335 176.870 -0.216 0.000 1.002 134 L CA -0.745 53.992 54.840 -0.171 0.000 0.818 134 L CB 2.443 44.405 42.059 -0.163 0.000 1.298 134 L HN 0.570 nan 8.230 nan 0.000 0.420 135 I N -0.416 120.023 120.570 -0.218 0.000 2.785 135 I HA 0.619 4.788 4.170 -0.001 0.000 0.302 135 I C -0.832 175.172 176.117 -0.188 0.000 1.069 135 I CA -0.736 60.418 61.300 -0.243 0.000 1.045 135 I CB 2.144 39.959 38.000 -0.309 0.000 1.236 135 I HN 0.579 nan 8.210 nan 0.000 0.429 136 N N 1.127 119.733 118.700 -0.157 0.000 2.741 136 N HA 0.368 5.107 4.740 -0.001 0.000 0.310 136 N C 0.541 175.974 175.510 -0.127 0.000 1.295 136 N CA -0.123 52.852 53.050 -0.126 0.000 0.893 136 N CB 0.551 38.978 38.487 -0.101 0.000 1.247 136 N HN 0.759 nan 8.380 nan 0.000 0.596 137 T N -3.832 110.652 114.554 -0.117 0.000 3.088 137 T HA 0.130 4.479 4.350 -0.001 0.000 0.259 137 T C 0.301 174.955 174.700 -0.077 0.000 1.122 137 T CA 0.668 62.688 62.100 -0.135 0.000 1.095 137 T CB -0.203 68.575 68.868 -0.149 0.000 0.930 137 T HN 0.469 nan 8.240 nan 0.000 0.508 138 E N 1.129 121.298 120.200 -0.053 0.000 2.479 138 E HA 0.410 4.759 4.350 -0.001 0.000 0.193 138 E C 1.401 177.995 176.600 -0.011 0.000 1.049 138 E CA 0.371 56.754 56.400 -0.028 0.000 0.870 138 E CB -0.046 29.640 29.700 -0.023 0.000 0.944 138 E HN 0.594 nan 8.360 nan 0.000 0.492 139 G N -0.317 108.481 108.800 -0.003 0.000 2.131 139 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.201 139 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.201 139 G C 0.190 175.155 174.900 0.109 0.000 1.000 139 G CA -0.095 45.036 45.100 0.052 0.000 0.680 139 G HN 0.488 nan 8.290 nan 0.000 0.514 140 A N -0.449 122.398 122.820 0.046 0.000 2.337 140 A HA 0.939 5.258 4.320 -0.001 0.000 0.331 140 A C -0.316 177.226 177.584 -0.070 0.000 1.137 140 A CA -0.479 51.565 52.037 0.012 0.000 0.807 140 A CB 1.734 20.715 19.000 -0.032 0.000 1.250 140 A HN 1.349 nan 8.150 nan 0.000 0.468 141 I N 0.214 120.719 120.570 -0.109 0.000 2.769 141 I HA 0.584 4.753 4.170 -0.001 0.000 0.298 141 I C -1.342 174.686 176.117 -0.148 0.000 1.128 141 I CA -0.697 60.454 61.300 -0.248 0.000 1.031 141 I CB 2.069 39.757 38.000 -0.520 0.000 1.235 141 I HN 0.720 nan 8.210 nan 0.000 0.423 142 K N 7.123 127.437 120.400 -0.144 0.000 2.501 142 K HA 0.494 4.813 4.320 -0.001 0.000 0.252 142 K C -1.397 175.172 176.600 -0.052 0.000 0.934 142 K CA -0.757 55.484 56.287 -0.077 0.000 0.797 142 K CB 2.621 35.077 32.500 -0.074 0.000 1.270 142 K HN 0.488 nan 8.250 nan 0.000 0.431 143 L N 2.041 123.277 121.223 0.022 0.000 2.461 143 L HA 0.444 4.783 4.340 -0.001 0.000 0.272 143 L C 0.245 177.259 176.870 0.240 0.000 1.197 143 L CA 0.264 55.178 54.840 0.124 0.000 0.836 143 L CB 0.688 42.906 42.059 0.265 0.000 1.105 143 L HN 0.875 nan 8.230 nan 0.000 0.477 144 A N 1.272 124.265 122.820 0.287 0.000 2.564 144 A HA 0.505 4.824 4.320 -0.001 0.000 0.291 144 A C -0.908 176.835 177.584 0.266 0.000 1.102 144 A CA -0.414 51.780 52.037 0.262 0.000 0.660 144 A CB 1.197 20.179 19.000 -0.031 0.000 1.283 144 A HN 0.668 nan 8.150 nan 0.000 0.430 145 D N -1.486 118.997 120.400 0.138 0.000 3.026 145 D HA -0.132 4.507 4.640 -0.001 0.000 0.248 145 D C -0.742 175.559 176.300 0.002 0.000 1.100 145 D CA 0.674 54.697 54.000 0.038 0.000 0.855 145 D CB -1.211 39.564 40.800 -0.042 0.000 1.011 145 D HN 0.478 nan 8.370 nan 0.000 0.423 146 F N -0.023 119.833 119.950 -0.157 0.000 2.701 146 F HA 0.362 4.889 4.527 -0.001 0.000 0.295 146 F C 2.171 177.879 175.800 -0.152 0.000 1.165 146 F CA 0.302 58.150 58.000 -0.254 0.000 1.399 146 F CB 0.263 39.188 39.000 -0.125 0.000 0.996 146 F HN 0.299 nan 8.300 nan 0.000 0.513 147 G N 0.057 108.831 108.800 -0.044 0.000 2.422 147 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.218 147 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.218 147 G C 1.334 176.206 174.900 -0.048 0.000 1.146 147 G CA 0.504 45.580 45.100 -0.040 0.000 0.769 147 G HN 0.403 nan 8.290 nan 0.000 0.547 148 L N 0.702 121.840 121.223 -0.142 0.000 2.872 148 L HA 0.482 4.821 4.340 -0.001 0.000 0.245 148 L C 1.108 177.860 176.870 -0.198 0.000 1.211 148 L CA -0.622 54.127 54.840 -0.153 0.000 1.013 148 L CB 0.138 42.070 42.059 -0.213 0.000 1.326 148 L HN 0.149 nan 8.230 nan 0.000 0.525 149 A N 1.208 123.918 122.820 -0.183 0.000 2.388 149 A HA 0.637 4.956 4.320 -0.001 0.000 0.257 149 A C 0.095 177.680 177.584 0.002 0.000 1.095 149 A CA -0.105 51.843 52.037 -0.149 0.000 0.791 149 A CB 0.399 19.335 19.000 -0.107 0.000 1.029 149 A HN 0.296 nan 8.150 nan 0.000 0.489 150 R N 0.948 121.471 120.500 0.039 0.000 2.538 150 R HA 0.507 4.846 4.340 -0.001 0.000 0.292 150 R C -0.590 175.803 176.300 0.155 0.000 1.008 150 R CA -0.426 55.733 56.100 0.098 0.000 0.896 150 R CB 2.021 32.378 30.300 0.095 0.000 1.187 150 R HN 0.876 nan 8.270 nan 0.000 0.440 151 A N 3.227 126.124 122.820 0.127 0.000 2.450 151 A HA 0.266 4.585 4.320 -0.001 0.000 0.255 151 A C 0.311 177.978 177.584 0.140 0.000 1.096 151 A CA -0.130 51.955 52.037 0.080 0.000 0.778 151 A CB -0.374 18.639 19.000 0.022 0.000 1.031 151 A HN 0.733 nan 8.150 nan 0.000 0.494 152 F N 1.357 121.340 119.950 0.055 0.000 2.850 152 F HA 0.483 5.009 4.527 -0.001 0.000 0.306 152 F C 1.157 176.972 175.800 0.025 0.000 1.162 152 F CA -0.308 57.719 58.000 0.046 0.000 1.327 152 F CB -0.132 38.891 39.000 0.039 0.000 0.953 152 F HN 0.484 nan 8.300 nan 0.000 0.507 153 G N 0.546 109.290 108.800 -0.094 0.000 2.498 153 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.219 153 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.219 153 G C 0.183 175.104 174.900 0.035 0.000 1.119 153 G CA 1.089 46.141 45.100 -0.080 0.000 0.766 153 G HN 0.360 nan 8.290 nan 0.000 0.552 154 V N 0.817 120.780 119.914 0.082 0.000 2.623 154 V HA 0.466 4.585 4.120 -0.001 0.000 0.304 154 V C -2.324 173.832 176.094 0.104 0.000 1.054 154 V CA -2.084 60.257 62.300 0.069 0.000 0.882 154 V CB 2.483 34.334 31.823 0.048 0.000 1.002 154 V HN -0.039 nan 8.190 nan 0.000 0.424 155 P HA -0.016 nan 4.420 nan 0.000 0.261 155 P C -0.554 176.851 177.300 0.175 0.000 1.165 155 P CA 0.350 63.446 63.100 -0.007 0.000 0.759 155 P CB 0.183 31.621 31.700 -0.438 0.000 0.772 156 V N 5.860 125.944 119.914 0.283 0.000 2.387 156 V HA 0.084 4.204 4.120 -0.001 0.000 0.260 156 V C 1.325 177.732 176.094 0.522 0.000 1.054 156 V CA -0.117 62.405 62.300 0.371 0.000 0.967 156 V CB -0.442 31.591 31.823 0.351 0.000 1.036 156 V HN 0.486 nan 8.190 nan 0.000 0.481 157 R N 2.740 123.507 120.500 0.445 0.000 2.619 157 R HA 0.025 4.364 4.340 -0.001 0.000 0.268 157 R C 0.584 177.063 176.300 0.299 0.000 0.990 157 R CA 0.249 56.522 56.100 0.287 0.000 1.092 157 R CB 0.235 30.619 30.300 0.140 0.000 0.935 157 R HN 0.685 nan 8.270 nan 0.000 0.415 158 T N 3.473 118.064 114.554 0.062 0.000 2.888 158 T HA 0.000 4.350 4.350 -0.001 0.000 0.301 158 T C -0.373 174.430 174.700 0.172 0.000 1.001 158 T CA 0.162 62.284 62.100 0.038 0.000 1.147 158 T CB 0.027 68.776 68.868 -0.198 0.000 0.931 158 T HN 0.172 nan 8.240 nan 0.000 0.541 159 Y N 2.445 122.843 120.300 0.163 0.000 2.597 159 Y HA 0.064 4.613 4.550 -0.001 0.000 0.336 159 Y C 1.915 177.753 175.900 -0.104 0.000 1.216 159 Y CA -0.110 58.044 58.100 0.090 0.000 1.463 159 Y CB 0.359 38.927 38.460 0.180 0.000 1.303 159 Y HN 0.621 nan 8.280 nan 0.000 0.576 160 T N 3.148 117.602 114.554 -0.166 0.000 4.492 160 T HA 0.215 4.564 4.350 -0.001 0.000 0.222 160 T C 0.014 174.418 174.700 -0.492 0.000 0.836 160 T CA 0.634 62.462 62.100 -0.454 0.000 0.900 160 T CB -1.474 67.218 68.868 -0.294 0.000 1.399 160 T HN 0.925 nan 8.240 nan 0.000 0.877 161 H N -0.550 118.623 119.070 0.173 0.000 1.452 161 H HA -0.220 4.335 4.556 -0.001 0.000 0.090 161 H C 0.048 175.499 175.328 0.205 0.000 0.629 161 H CA 0.633 56.779 56.048 0.162 0.000 1.901 161 H CB -1.561 28.256 29.762 0.093 0.000 2.257 161 H HN 0.827 nan 8.280 nan 0.000 0.961 162 E N 0.231 120.617 120.200 0.310 0.000 7.490 162 E HA -0.074 4.276 4.350 -0.001 0.000 0.427 162 E C 0.495 177.192 176.600 0.161 0.000 0.456 162 E CA 1.548 58.071 56.400 0.205 0.000 0.812 162 E CB -0.303 29.527 29.700 0.217 0.000 0.952 162 E HN 1.402 nan 8.360 nan 0.000 0.270 163 V N 3.247 123.219 119.914 0.097 0.000 0.683 163 V HA -0.520 3.600 4.120 -0.001 0.000 0.092 163 V C 1.793 177.914 176.094 0.045 0.000 0.907 163 V CA 3.561 65.890 62.300 0.048 0.000 3.123 163 V CB -1.617 30.222 31.823 0.026 0.000 0.264 163 V HN 1.999 nan 8.190 nan 0.000 0.215 164 V N -1.567 118.354 119.914 0.012 0.000 0.688 164 V HA -0.464 3.655 4.120 -0.001 0.000 0.092 164 V C 1.355 177.479 176.094 0.051 0.000 0.817 164 V CA 4.685 66.995 62.300 0.016 0.000 3.106 164 V CB -2.477 29.392 31.823 0.077 0.000 0.213 164 V HN 2.093 nan 8.190 nan 0.000 0.135 165 T N -4.080 110.534 114.554 0.100 0.000 3.714 165 T HA 0.509 4.858 4.350 -0.001 0.000 0.244 165 T C 0.589 175.373 174.700 0.140 0.000 0.900 165 T CA 0.732 62.911 62.100 0.132 0.000 1.114 165 T CB 0.787 69.808 68.868 0.255 0.000 1.072 165 T HN 1.427 nan 8.240 nan 0.000 0.379 166 L N -1.229 120.112 121.223 0.197 0.000 3.475 166 L HA -0.169 4.170 4.340 -0.001 0.000 0.305 166 L C 1.023 178.074 176.870 0.301 0.000 3.965 166 L CA 1.914 56.883 54.840 0.216 0.000 1.528 166 L CB -1.631 40.543 42.059 0.191 0.000 3.205 166 L HN 0.438 nan 8.230 nan 0.000 0.874 167 W N 0.147 121.414 121.300 -0.055 0.000 2.308 167 W HA -0.177 4.482 4.660 -0.001 0.000 0.301 167 W C 1.831 178.111 176.519 -0.399 0.000 1.220 167 W CA 2.166 59.318 57.345 -0.322 0.000 1.240 167 W CB -0.689 28.380 29.460 -0.652 0.000 1.142 167 W HN 0.505 nan 8.180 nan 0.000 0.521 168 Y N -1.334 119.233 120.300 0.444 0.000 2.734 168 Y HA 0.349 4.898 4.550 -0.001 0.000 0.278 168 Y C 0.850 177.015 175.900 0.442 0.000 1.108 168 Y CA -0.842 57.505 58.100 0.411 0.000 1.211 168 Y CB -0.487 38.136 38.460 0.272 0.000 1.182 168 Y HN -0.344 nan 8.280 nan 0.000 0.547 169 R N 1.467 122.236 120.500 0.450 0.000 2.404 169 R HA 0.725 5.064 4.340 -0.001 0.000 0.291 169 R C 0.063 176.361 176.300 -0.003 0.000 1.025 169 R CA -0.454 55.800 56.100 0.255 0.000 0.991 169 R CB 0.762 31.157 30.300 0.158 0.000 1.053 169 R HN 0.318 nan 8.270 nan 0.000 0.479 170 A N 5.186 127.870 122.820 -0.227 0.000 2.386 170 A HA 0.282 4.602 4.320 -0.001 0.000 0.248 170 A C -1.872 175.335 177.584 -0.628 0.000 1.082 170 A CA -1.405 50.124 52.037 -0.847 0.000 0.789 170 A CB 0.284 19.067 19.000 -0.362 0.000 1.025 170 A HN 0.661 nan 8.150 nan 0.000 0.490 171 P HA -0.165 nan 4.420 nan 0.000 0.216 171 P C 1.266 178.625 177.300 0.098 0.000 1.153 171 P CA 1.544 64.499 63.100 -0.241 0.000 0.848 171 P CB 0.085 31.727 31.700 -0.096 0.000 0.787 172 E N 0.014 120.282 120.200 0.113 0.000 2.268 172 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 172 E C 1.902 178.573 176.600 0.118 0.000 0.995 172 E CA 1.017 57.617 56.400 0.333 0.000 0.836 172 E CB -1.012 28.837 29.700 0.247 0.000 0.763 172 E HN 0.289 nan 8.360 nan 0.000 0.491 173 I N 0.934 121.500 120.570 -0.007 0.000 2.333 173 I HA -0.195 3.974 4.170 -0.001 0.000 0.246 173 I C 2.513 178.630 176.117 0.001 0.000 1.106 173 I CA 0.688 61.953 61.300 -0.057 0.000 1.411 173 I CB -0.154 37.795 38.000 -0.084 0.000 1.082 173 I HN 0.037 nan 8.210 nan 0.000 0.420 174 L N 0.249 121.482 121.223 0.017 0.000 2.201 174 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 174 L C 2.265 179.179 176.870 0.072 0.000 1.105 174 L CA 0.921 55.782 54.840 0.033 0.000 0.775 174 L CB -0.439 41.619 42.059 -0.002 0.000 0.913 174 L HN 0.280 nan 8.230 nan 0.000 0.440 175 L N -0.191 121.098 121.223 0.110 0.000 2.492 175 L HA 0.120 4.459 4.340 -0.001 0.000 0.223 175 L C 1.009 177.926 176.870 0.079 0.000 1.132 175 L CA 0.769 55.688 54.840 0.131 0.000 0.850 175 L CB -0.575 41.566 42.059 0.136 0.000 0.966 175 L HN 0.533 nan 8.230 nan 0.000 0.454 176 G N 0.980 109.809 108.800 0.049 0.000 2.580 176 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.204 176 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.204 176 G C 0.097 174.985 174.900 -0.019 0.000 1.107 176 G CA -0.134 44.977 45.100 0.017 0.000 0.881 176 G HN 0.390 nan 8.290 nan 0.000 0.497 177 C N -1.042 118.237 119.300 -0.034 0.000 2.365 177 C HA 0.842 5.301 4.460 -0.001 0.000 0.374 177 C C 1.738 176.634 174.990 -0.156 0.000 1.318 177 C CA -0.362 58.623 59.018 -0.055 0.000 2.239 177 C CB 1.629 29.375 27.740 0.011 0.000 2.144 177 C HN 0.417 nan 8.230 nan 0.000 0.581 178 K N -1.158 119.105 120.400 -0.228 0.000 2.284 178 K HA 0.194 4.513 4.320 -0.001 0.000 0.198 178 K C -0.658 175.514 176.600 -0.714 0.000 1.048 178 K CA 0.887 56.842 56.287 -0.553 0.000 0.987 178 K CB 0.129 32.141 32.500 -0.815 0.000 0.800 178 K HN 0.726 nan 8.250 nan 0.000 0.486 179 Y N -1.083 119.188 120.300 -0.049 0.000 2.492 179 Y HA 0.271 4.820 4.550 -0.001 0.000 0.346 179 Y C -0.331 175.521 175.900 -0.079 0.000 0.997 179 Y CA -1.454 56.637 58.100 -0.015 0.000 1.025 179 Y CB 0.773 39.250 38.460 0.028 0.000 1.263 179 Y HN -0.145 nan 8.280 nan 0.000 0.454 180 Y N 0.886 121.293 120.300 0.178 0.000 2.281 180 Y HA 0.459 5.008 4.550 -0.001 0.000 0.337 180 Y C 0.868 176.755 175.900 -0.023 0.000 1.304 180 Y CA 0.366 58.502 58.100 0.061 0.000 1.465 180 Y CB 0.990 39.473 38.460 0.038 0.000 1.350 180 Y HN 0.649 nan 8.280 nan 0.000 0.575 181 S N -2.305 113.431 115.700 0.061 0.000 2.794 181 S HA 0.252 4.721 4.470 -0.001 0.000 0.299 181 S C 0.515 174.972 174.600 -0.239 0.000 1.179 181 S CA -0.265 57.844 58.200 -0.153 0.000 0.838 181 S CB 0.953 64.095 63.200 -0.097 0.000 1.206 181 S HN 0.649 nan 8.310 nan 0.000 0.523 182 T N -1.829 112.481 114.554 -0.407 0.000 2.962 182 T HA 0.088 4.437 4.350 -0.001 0.000 0.270 182 T C 1.768 176.393 174.700 -0.124 0.000 1.088 182 T CA 0.916 62.694 62.100 -0.538 0.000 1.127 182 T CB -0.771 67.682 68.868 -0.692 0.000 0.883 182 T HN 0.933 nan 8.240 nan 0.000 0.493 183 A N 1.693 124.487 122.820 -0.044 0.000 2.119 183 A HA 0.198 4.517 4.320 -0.001 0.000 0.217 183 A C 2.566 180.235 177.584 0.142 0.000 1.153 183 A CA 1.120 53.197 52.037 0.067 0.000 0.692 183 A CB -0.853 18.168 19.000 0.035 0.000 0.799 183 A HN 0.673 nan 8.150 nan 0.000 0.458 184 V N -2.255 117.733 119.914 0.122 0.000 2.453 184 V HA -0.143 3.977 4.120 -0.001 0.000 0.247 184 V C 1.698 177.941 176.094 0.248 0.000 1.048 184 V CA 2.124 64.538 62.300 0.190 0.000 1.049 184 V CB -0.785 31.170 31.823 0.221 0.000 0.672 184 V HN 0.329 nan 8.190 nan 0.000 0.457 185 D N 1.004 121.531 120.400 0.212 0.000 2.097 185 D HA -0.086 4.553 4.640 -0.001 0.000 0.195 185 D C 2.215 178.644 176.300 0.215 0.000 0.989 185 D CA 1.769 55.900 54.000 0.218 0.000 0.827 185 D CB -0.242 40.749 40.800 0.318 0.000 0.966 185 D HN 0.420 nan 8.370 nan 0.000 0.456 186 I N 0.279 120.994 120.570 0.242 0.000 2.454 186 I HA -0.206 3.963 4.170 -0.001 0.000 0.254 186 I C 2.281 178.536 176.117 0.229 0.000 1.156 186 I CA 0.641 62.062 61.300 0.202 0.000 1.433 186 I CB -0.458 37.656 38.000 0.191 0.000 1.082 186 I HN 0.293 nan 8.210 nan 0.000 0.432 187 W N 2.233 123.599 121.300 0.110 0.000 2.381 187 W HA -0.193 4.466 4.660 -0.001 0.000 0.301 187 W C 2.493 179.112 176.519 0.166 0.000 1.205 187 W CA 1.721 59.143 57.345 0.129 0.000 1.285 187 W CB -0.162 29.373 29.460 0.126 0.000 1.133 187 W HN 0.105 nan 8.180 nan 0.000 0.521 188 S N 1.454 117.369 115.700 0.358 0.000 2.348 188 S HA -0.209 4.260 4.470 -0.001 0.000 0.221 188 S C 1.825 176.486 174.600 0.101 0.000 1.033 188 S CA 1.250 59.605 58.200 0.259 0.000 1.010 188 S CB -1.087 62.235 63.200 0.203 0.000 0.891 188 S HN 0.077 nan 8.310 nan 0.000 0.442 189 L N 2.081 123.345 121.223 0.067 0.000 2.103 189 L HA -0.151 4.188 4.340 -0.001 0.000 0.215 189 L C 2.532 179.455 176.870 0.089 0.000 1.080 189 L CA 2.003 56.873 54.840 0.051 0.000 0.764 189 L CB -2.005 40.083 42.059 0.048 0.000 0.890 189 L HN 0.467 nan 8.230 nan 0.000 0.435 190 G N -2.095 106.724 108.800 0.033 0.000 2.402 190 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 190 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 190 G C 1.752 176.605 174.900 -0.077 0.000 1.162 190 G CA 0.842 45.938 45.100 -0.007 0.000 0.777 190 G HN 0.472 nan 8.290 nan 0.000 0.539 191 C N 0.637 119.854 119.300 -0.137 0.000 2.425 191 C HA 0.049 4.508 4.460 -0.001 0.000 0.277 191 C C 2.801 177.826 174.990 0.059 0.000 1.280 191 C CA 0.411 59.374 59.018 -0.092 0.000 1.744 191 C CB -0.807 27.015 27.740 0.135 0.000 1.989 191 C HN 0.448 nan 8.230 nan 0.000 0.491 192 I N -0.456 120.187 120.570 0.121 0.000 2.480 192 I HA -0.087 4.083 4.170 -0.001 0.000 0.251 192 I C 2.462 178.688 176.117 0.183 0.000 1.124 192 I CA 1.125 62.499 61.300 0.124 0.000 1.444 192 I CB -0.883 37.134 38.000 0.028 0.000 1.098 192 I HN 0.214 nan 8.210 nan 0.000 0.428 193 F N 2.967 122.920 119.950 0.005 0.000 2.120 193 F HA -0.247 4.279 4.527 -0.001 0.000 0.300 193 F C 2.423 178.210 175.800 -0.021 0.000 1.095 193 F CA 1.531 59.542 58.000 0.017 0.000 1.249 193 F CB -0.637 38.359 39.000 -0.007 0.000 0.995 193 F HN 0.021 nan 8.300 nan 0.000 0.480 194 A N -0.593 122.143 122.820 -0.140 0.000 1.975 194 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 194 A C 2.224 179.695 177.584 -0.188 0.000 1.170 194 A CA 1.060 52.905 52.037 -0.321 0.000 0.656 194 A CB -0.770 18.010 19.000 -0.368 0.000 0.821 194 A HN 0.505 nan 8.150 nan 0.000 0.449 195 E N -0.230 119.922 120.200 -0.079 0.000 2.017 195 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 195 E C 2.021 178.615 176.600 -0.010 0.000 0.997 195 E CA 1.542 57.924 56.400 -0.031 0.000 0.804 195 E CB -0.229 29.516 29.700 0.074 0.000 0.757 195 E HN 0.608 nan 8.360 nan 0.000 0.448 196 M N -0.058 119.574 119.600 0.053 0.000 2.144 196 M HA -0.206 4.274 4.480 -0.001 0.000 0.260 196 M C 2.351 178.661 176.300 0.017 0.000 1.067 196 M CA 1.174 56.516 55.300 0.069 0.000 1.095 196 M CB -0.158 32.549 32.600 0.179 0.000 1.365 196 M HN 0.133 nan 8.290 nan 0.000 0.406 197 V N -0.050 119.854 119.914 -0.017 0.000 2.283 197 V HA -0.194 3.925 4.120 -0.001 0.000 0.243 197 V C 2.516 178.559 176.094 -0.085 0.000 1.039 197 V CA 2.328 64.592 62.300 -0.059 0.000 1.016 197 V CB -0.347 31.371 31.823 -0.174 0.000 0.650 197 V HN 0.656 nan 8.190 nan 0.000 0.449 198 T N -3.696 110.787 114.554 -0.118 0.000 3.081 198 T HA 0.081 4.431 4.350 -0.001 0.000 0.250 198 T C 1.226 175.870 174.700 -0.093 0.000 1.100 198 T CA 0.443 62.472 62.100 -0.119 0.000 1.038 198 T CB -0.051 68.721 68.868 -0.160 0.000 0.962 198 T HN 0.447 nan 8.240 nan 0.000 0.516 199 R N 0.255 120.711 120.500 -0.074 0.000 3.854 199 R HA -0.127 4.212 4.340 -0.001 0.000 0.430 199 R C -0.181 176.088 176.300 -0.052 0.000 1.068 199 R CA 1.174 57.239 56.100 -0.057 0.000 1.104 199 R CB -1.283 28.982 30.300 -0.058 0.000 1.729 199 R HN 0.832 nan 8.270 nan 0.000 0.533 200 R N -1.267 119.189 120.500 -0.072 0.000 2.629 200 R HA 0.640 4.979 4.340 -0.001 0.000 0.266 200 R C -0.986 175.237 176.300 -0.128 0.000 1.051 200 R CA -0.210 55.842 56.100 -0.080 0.000 0.895 200 R CB 1.151 31.391 30.300 -0.100 0.000 1.246 200 R HN 0.061 nan 8.270 nan 0.000 0.459 201 A N 2.315 125.050 122.820 -0.141 0.000 2.561 201 A HA 0.067 4.386 4.320 -0.001 0.000 0.234 201 A C 0.841 178.212 177.584 -0.355 0.000 1.055 201 A CA -0.257 51.644 52.037 -0.226 0.000 0.756 201 A CB 0.219 18.968 19.000 -0.419 0.000 0.986 201 A HN 0.751 nan 8.150 nan 0.000 0.505 202 L N 1.595 122.557 121.223 -0.434 0.000 2.131 202 L HA 0.193 4.532 4.340 -0.001 0.000 0.206 202 L C 0.262 176.739 176.870 -0.655 0.000 1.087 202 L CA 1.791 56.228 54.840 -0.672 0.000 0.767 202 L CB -0.209 41.263 42.059 -0.978 0.000 0.917 202 L HN 0.602 nan 8.230 nan 0.000 0.441 203 F N 0.326 120.091 119.950 -0.310 0.000 2.597 203 F HA 0.432 4.958 4.527 -0.001 0.000 0.336 203 F C -2.235 173.253 175.800 -0.520 0.000 1.432 203 F CA -3.255 54.572 58.000 -0.288 0.000 1.120 203 F CB -0.424 38.513 39.000 -0.106 0.000 1.253 203 F HN -0.033 nan 8.300 nan 0.000 0.546 204 P HA 0.146 nan 4.420 nan 0.000 0.264 204 P C 0.632 177.600 177.300 -0.554 0.000 1.537 204 P CA 0.368 62.745 63.100 -1.204 0.000 1.189 204 P CB 0.442 31.548 31.700 -0.989 0.000 1.687 205 G N 1.583 110.196 108.800 -0.312 0.000 2.389 205 G HA2 0.158 4.117 3.960 -0.001 0.000 0.317 205 G HA3 0.158 4.117 3.960 -0.001 0.000 0.317 205 G C 0.180 175.204 174.900 0.206 0.000 1.137 205 G CA -0.380 44.731 45.100 0.018 0.000 0.870 205 G HN 0.220 nan 8.290 nan 0.000 0.496 206 D N -0.957 119.512 120.400 0.115 0.000 2.388 206 D HA 0.098 4.737 4.640 -0.001 0.000 0.208 206 D C 1.125 177.467 176.300 0.069 0.000 1.035 206 D CA 0.846 54.918 54.000 0.120 0.000 0.875 206 D CB 0.781 41.619 40.800 0.064 0.000 0.984 206 D HN 0.462 nan 8.370 nan 0.000 0.508 207 S N -1.138 114.582 115.700 0.033 0.000 2.625 207 S HA 0.242 4.711 4.470 -0.001 0.000 0.271 207 S C 0.572 175.157 174.600 -0.025 0.000 1.161 207 S CA -0.638 57.556 58.200 -0.009 0.000 0.820 207 S CB 2.210 65.382 63.200 -0.047 0.000 1.137 207 S HN -0.206 nan 8.310 nan 0.000 0.470 208 E N 0.180 120.354 120.200 -0.043 0.000 2.085 208 E HA -0.062 4.287 4.350 -0.001 0.000 0.194 208 E C 1.629 178.179 176.600 -0.084 0.000 0.994 208 E CA 1.758 58.132 56.400 -0.043 0.000 0.801 208 E CB -0.162 29.511 29.700 -0.046 0.000 0.743 208 E HN 0.627 nan 8.360 nan 0.000 0.453 209 I N -0.044 120.448 120.570 -0.130 0.000 2.852 209 I HA -0.128 4.041 4.170 -0.001 0.000 0.264 209 I C 1.478 177.409 176.117 -0.311 0.000 1.179 209 I CA 0.746 61.907 61.300 -0.232 0.000 1.480 209 I CB 0.235 38.070 38.000 -0.274 0.000 1.111 209 I HN 0.008 nan 8.210 nan 0.000 0.441 210 D N 0.199 120.471 120.400 -0.214 0.000 2.264 210 D HA -0.243 4.396 4.640 -0.001 0.000 0.208 210 D C 2.030 178.287 176.300 -0.072 0.000 0.966 210 D CA 0.945 54.859 54.000 -0.143 0.000 0.864 210 D CB 0.201 40.951 40.800 -0.083 0.000 0.933 210 D HN 0.337 nan 8.370 nan 0.000 0.499 211 Q N -0.322 119.434 119.800 -0.074 0.000 2.123 211 Q HA 0.073 4.412 4.340 -0.001 0.000 0.196 211 Q C 2.120 178.033 176.000 -0.145 0.000 0.958 211 Q CA 0.835 56.603 55.803 -0.057 0.000 0.841 211 Q CB -0.324 28.412 28.738 -0.003 0.000 0.915 211 Q HN 0.314 nan 8.270 nan 0.000 0.455 212 L N -0.504 120.589 121.223 -0.218 0.000 1.989 212 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 212 L C 1.875 178.433 176.870 -0.521 0.000 1.071 212 L CA 1.127 55.684 54.840 -0.471 0.000 0.749 212 L CB -0.379 41.303 42.059 -0.629 0.000 0.890 212 L HN 0.269 nan 8.230 nan 0.000 0.431 213 F N -0.183 119.456 119.950 -0.518 0.000 2.408 213 F HA -0.163 4.363 4.527 -0.001 0.000 0.300 213 F C 2.598 178.408 175.800 0.016 0.000 1.090 213 F CA 1.069 58.966 58.000 -0.173 0.000 1.427 213 F CB -0.522 38.465 39.000 -0.023 0.000 1.070 213 F HN -0.002 nan 8.300 nan 0.000 0.549 214 R N -0.526 119.998 120.500 0.040 0.000 2.112 214 R HA 0.038 4.378 4.340 -0.001 0.000 0.216 214 R C 2.255 178.451 176.300 -0.172 0.000 1.080 214 R CA 0.701 56.793 56.100 -0.012 0.000 0.996 214 R CB -0.258 30.039 30.300 -0.005 0.000 0.902 214 R HN 0.241 nan 8.270 nan 0.000 0.449 215 I N 0.105 120.414 120.570 -0.434 0.000 2.286 215 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 215 I C 1.650 177.840 176.117 0.121 0.000 1.115 215 I CA 1.125 62.093 61.300 -0.554 0.000 1.392 215 I CB -0.080 37.710 38.000 -0.351 0.000 1.065 215 I HN 0.083 nan 8.210 nan 0.000 0.418 216 F N 1.309 121.295 119.950 0.060 0.000 2.293 216 F HA -0.084 4.443 4.527 -0.001 0.000 0.297 216 F C 2.456 178.429 175.800 0.289 0.000 1.089 216 F CA 1.104 59.231 58.000 0.212 0.000 1.377 216 F CB -0.549 38.504 39.000 0.088 0.000 1.051 216 F HN 0.146 nan 8.300 nan 0.000 0.511 217 R N -1.890 118.788 120.500 0.297 0.000 2.317 217 R HA 0.162 4.501 4.340 -0.001 0.000 0.208 217 R C 1.123 177.342 176.300 -0.135 0.000 0.914 217 R CA 0.847 56.826 56.100 -0.202 0.000 1.060 217 R CB -0.700 29.104 30.300 -0.827 0.000 1.015 217 R HN -0.058 nan 8.270 nan 0.000 0.498 218 T N 0.110 114.684 114.554 0.034 0.000 3.111 218 T HA 0.268 4.617 4.350 -0.001 0.000 0.236 218 T C 1.216 175.955 174.700 0.066 0.000 0.984 218 T CA 0.343 62.460 62.100 0.028 0.000 1.195 218 T CB 0.112 69.078 68.868 0.163 0.000 0.929 218 T HN 0.087 nan 8.240 nan 0.000 0.431 219 L N 0.937 122.263 121.223 0.172 0.000 2.592 219 L HA 0.357 4.696 4.340 -0.001 0.000 0.227 219 L C 1.119 178.162 176.870 0.288 0.000 1.127 219 L CA -0.151 54.819 54.840 0.217 0.000 0.884 219 L CB -0.523 41.630 42.059 0.157 0.000 1.065 219 L HN 0.460 nan 8.230 nan 0.000 0.457 220 G N 0.247 109.209 108.800 0.270 0.000 2.722 220 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.686 220 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.686 220 G C -0.159 174.846 174.900 0.174 0.000 1.282 220 G CA -0.761 44.484 45.100 0.240 0.000 0.817 220 G HN -0.024 nan 8.290 nan 0.000 0.605 221 T N 4.903 119.416 114.554 -0.069 0.000 2.831 221 T HA 0.383 4.733 4.350 -0.001 0.000 0.291 221 T C -1.135 173.275 174.700 -0.483 0.000 0.981 221 T CA 0.553 62.307 62.100 -0.578 0.000 1.174 221 T CB 0.681 69.234 68.868 -0.525 0.000 0.929 221 T HN 0.656 nan 8.240 nan 0.000 0.532 222 P HA 0.199 nan 4.420 nan 0.000 0.269 222 P C -0.726 176.392 177.300 -0.304 0.000 1.209 222 P CA -0.254 62.486 63.100 -0.600 0.000 0.776 222 P CB 0.669 31.937 31.700 -0.719 0.000 0.876 223 D N -0.224 120.062 120.400 -0.190 0.000 2.566 223 D HA 0.128 4.768 4.640 -0.001 0.000 0.254 223 D C 0.678 176.901 176.300 -0.128 0.000 1.090 223 D CA -0.656 53.255 54.000 -0.149 0.000 1.034 223 D CB 0.408 41.157 40.800 -0.086 0.000 1.434 223 D HN 0.114 nan 8.370 nan 0.000 0.509 224 E N -0.496 119.623 120.200 -0.135 0.000 2.401 224 E HA -0.031 4.319 4.350 -0.001 0.000 0.199 224 E C 1.643 178.231 176.600 -0.020 0.000 1.023 224 E CA 0.643 56.976 56.400 -0.112 0.000 0.859 224 E CB 0.129 29.760 29.700 -0.115 0.000 0.780 224 E HN 0.418 nan 8.360 nan 0.000 0.523 225 V N -0.146 119.771 119.914 0.006 0.000 2.672 225 V HA -0.121 3.998 4.120 -0.001 0.000 0.242 225 V C 2.535 178.688 176.094 0.099 0.000 1.059 225 V CA 1.018 63.345 62.300 0.044 0.000 1.081 225 V CB -0.626 31.214 31.823 0.029 0.000 0.752 225 V HN 0.082 nan 8.190 nan 0.000 0.472 226 V N -3.289 116.694 119.914 0.115 0.000 2.407 226 V HA -0.124 3.995 4.120 -0.001 0.000 0.248 226 V C 1.008 177.294 176.094 0.321 0.000 1.055 226 V CA 1.311 63.723 62.300 0.185 0.000 1.049 226 V CB -0.537 31.380 31.823 0.158 0.000 0.662 226 V HN 0.642 nan 8.190 nan 0.000 0.455 227 W N 1.744 123.060 121.300 0.027 0.000 2.183 227 W HA 0.555 5.214 4.660 -0.001 0.000 0.289 227 W C -3.384 173.121 176.519 -0.024 0.000 1.029 227 W CA -3.394 53.972 57.345 0.035 0.000 1.264 227 W CB 0.581 30.050 29.460 0.015 0.000 1.232 227 W HN 0.067 nan 8.180 nan 0.000 0.311 228 P HA 0.254 nan 4.420 nan 0.000 0.261 228 P C 0.851 178.121 177.300 -0.051 0.000 1.183 228 P CA 2.544 65.680 63.100 0.060 0.000 0.761 228 P CB 0.723 32.481 31.700 0.098 0.000 0.785 229 G N 1.880 110.568 108.800 -0.187 0.000 2.176 229 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.232 229 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.232 229 G C 0.884 175.508 174.900 -0.460 0.000 0.986 229 G CA 0.069 45.024 45.100 -0.242 0.000 0.643 229 G HN 0.503 nan 8.290 nan 0.000 0.522 230 V N 1.426 120.917 119.914 -0.705 0.000 2.719 230 V HA 0.054 4.173 4.120 -0.001 0.000 0.252 230 V C 2.802 178.340 176.094 -0.928 0.000 1.065 230 V CA 3.354 65.026 62.300 -1.047 0.000 1.086 230 V CB -0.059 30.973 31.823 -1.318 0.000 0.700 230 V HN 1.008 nan 8.190 nan 0.000 0.467 231 T N -2.982 111.016 114.554 -0.927 0.000 3.148 231 T HA 0.023 4.372 4.350 -0.001 0.000 0.253 231 T C 1.222 175.611 174.700 -0.518 0.000 1.134 231 T CA 1.021 62.400 62.100 -1.202 0.000 1.051 231 T CB -0.138 68.242 68.868 -0.814 0.000 0.959 231 T HN 0.464 nan 8.240 nan 0.000 0.525 232 S N 1.166 116.639 115.700 -0.379 0.000 2.568 232 S HA 0.438 4.907 4.470 -0.001 0.000 0.232 232 S C 0.393 174.906 174.600 -0.146 0.000 0.975 232 S CA -0.553 57.527 58.200 -0.200 0.000 0.949 232 S CB -0.174 62.929 63.200 -0.163 0.000 0.829 232 S HN 0.527 nan 8.310 nan 0.000 0.479 233 M N 1.709 121.211 119.600 -0.163 0.000 2.277 233 M HA 0.296 4.775 4.480 -0.001 0.000 0.350 233 M C -2.036 174.267 176.300 0.005 0.000 1.180 233 M CA -2.228 53.027 55.300 -0.076 0.000 1.103 233 M CB 0.306 32.845 32.600 -0.103 0.000 1.577 233 M HN -0.206 nan 8.290 nan 0.000 0.459 234 P HA -0.123 nan 4.420 nan 0.000 0.223 234 P C -0.265 177.052 177.300 0.028 0.000 1.144 234 P CA 1.366 64.472 63.100 0.009 0.000 0.783 234 P CB 0.186 31.886 31.700 0.000 0.000 0.771 235 D N -4.442 115.998 120.400 0.066 0.000 2.503 235 D HA 0.066 4.705 4.640 -0.001 0.000 0.218 235 D C 0.105 176.480 176.300 0.125 0.000 1.183 235 D CA -0.395 53.652 54.000 0.079 0.000 0.827 235 D CB -0.385 40.472 40.800 0.096 0.000 1.034 235 D HN 0.132 nan 8.370 nan 0.000 0.510 236 Y N 2.147 122.447 120.300 -0.000 0.000 2.511 236 Y HA 0.140 4.689 4.550 -0.001 0.000 0.347 236 Y C 0.015 175.718 175.900 -0.328 0.000 1.257 236 Y CA 0.267 58.350 58.100 -0.027 0.000 1.469 236 Y CB 0.477 38.886 38.460 -0.084 0.000 1.353 236 Y HN -0.328 nan 8.280 nan 0.000 0.617 237 K N 6.294 125.693 120.400 -1.668 0.000 2.535 237 K HA 0.203 4.522 4.320 -0.001 0.000 0.250 237 K C -2.373 173.460 176.600 -1.278 0.000 0.948 237 K CA -1.792 53.661 56.287 -1.391 0.000 0.796 237 K CB 2.142 33.693 32.500 -1.581 0.000 1.216 237 K HN 0.355 nan 8.250 nan 0.000 0.432 238 P HA -0.119 nan 4.420 nan 0.000 0.234 238 P C 1.057 178.204 177.300 -0.254 0.000 1.167 238 P CA 0.903 63.861 63.100 -0.236 0.000 0.763 238 P CB 0.413 32.070 31.700 -0.071 0.000 0.835 239 S N -1.470 114.021 115.700 -0.347 0.000 2.461 239 S HA -0.012 4.457 4.470 -0.001 0.000 0.228 239 S C 0.806 175.345 174.600 -0.103 0.000 1.005 239 S CA -0.151 57.926 58.200 -0.205 0.000 0.942 239 S CB -0.814 62.273 63.200 -0.188 0.000 0.776 239 S HN -0.191 nan 8.310 nan 0.000 0.514 240 F N 3.360 123.177 119.950 -0.221 0.000 2.539 240 F HA 0.324 4.851 4.527 -0.001 0.000 0.340 240 F C -1.503 174.071 175.800 -0.377 0.000 1.185 240 F CA -2.659 55.193 58.000 -0.246 0.000 1.333 240 F CB -0.418 38.423 39.000 -0.265 0.000 1.152 240 F HN 0.142 nan 8.300 nan 0.000 0.602 241 P HA 0.022 nan 4.420 nan 0.000 0.270 241 P C -0.943 175.978 177.300 -0.631 0.000 1.223 241 P CA -0.260 62.402 63.100 -0.730 0.000 0.785 241 P CB 0.538 31.254 31.700 -1.640 0.000 0.923 242 K N 1.709 121.823 120.400 -0.477 0.000 2.423 242 K HA 0.275 4.595 4.320 -0.001 0.000 0.234 242 K C -0.788 175.722 176.600 -0.149 0.000 1.051 242 K CA -0.100 56.020 56.287 -0.277 0.000 1.021 242 K CB -0.022 32.398 32.500 -0.133 0.000 1.474 242 K HN 0.386 nan 8.250 nan 0.000 0.474 243 W N 1.458 122.692 121.300 -0.109 0.000 2.381 243 W HA 0.567 5.226 4.660 -0.001 0.000 0.329 243 W C 0.367 176.854 176.519 -0.054 0.000 1.157 243 W CA -1.635 55.667 57.345 -0.072 0.000 1.240 243 W CB 0.976 30.395 29.460 -0.069 0.000 1.199 243 W HN 0.399 nan 8.180 nan 0.000 0.579 244 A N 3.218 126.162 122.820 0.207 0.000 2.306 244 A HA 0.502 4.822 4.320 -0.001 0.000 0.314 244 A C 0.243 177.887 177.584 0.099 0.000 1.164 244 A CA -0.866 51.239 52.037 0.112 0.000 0.822 244 A CB 0.462 19.509 19.000 0.078 0.000 1.130 244 A HN 0.641 nan 8.150 nan 0.000 0.496 245 R N 2.339 122.898 120.500 0.099 0.000 2.446 245 R HA 0.034 4.373 4.340 -0.001 0.000 0.314 245 R C 0.405 176.745 176.300 0.068 0.000 1.003 245 R CA 0.120 56.284 56.100 0.107 0.000 1.018 245 R CB 0.231 30.608 30.300 0.129 0.000 0.945 245 R HN 0.867 nan 8.270 nan 0.000 0.419 246 Q N 3.360 123.179 119.800 0.032 0.000 2.340 246 Q HA 0.006 4.345 4.340 -0.001 0.000 0.249 246 Q C -0.707 175.300 176.000 0.013 0.000 0.957 246 Q CA -0.599 55.202 55.803 -0.004 0.000 0.882 246 Q CB 0.935 29.636 28.738 -0.063 0.000 1.235 246 Q HN 0.631 nan 8.270 nan 0.000 0.439 247 D N 2.032 122.438 120.400 0.011 0.000 2.819 247 D HA -0.194 4.445 4.640 -0.001 0.000 0.236 247 D C -0.291 176.023 176.300 0.023 0.000 1.181 247 D CA 0.440 54.460 54.000 0.033 0.000 0.855 247 D CB -0.044 40.761 40.800 0.008 0.000 1.146 247 D HN 0.636 nan 8.370 nan 0.000 0.540 248 F N 2.337 122.261 119.950 -0.042 0.000 2.546 248 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 248 F C 2.206 177.956 175.800 -0.083 0.000 1.120 248 F CA 0.777 58.738 58.000 -0.066 0.000 1.456 248 F CB 0.220 39.180 39.000 -0.067 0.000 1.088 248 F HN 0.347 nan 8.300 nan 0.000 0.572 249 S N -0.520 115.239 115.700 0.099 0.000 2.660 249 S HA -0.021 4.449 4.470 -0.001 0.000 0.228 249 S C 1.330 175.908 174.600 -0.037 0.000 0.966 249 S CA 0.378 58.597 58.200 0.033 0.000 0.940 249 S CB -0.212 63.001 63.200 0.022 0.000 0.773 249 S HN 0.447 nan 8.310 nan 0.000 0.535 250 K N -0.049 120.296 120.400 -0.092 0.000 2.544 250 K HA 0.199 4.518 4.320 -0.001 0.000 0.213 250 K C 1.400 177.886 176.600 -0.190 0.000 1.392 250 K CA 0.239 56.454 56.287 -0.120 0.000 0.980 250 K CB 0.225 32.664 32.500 -0.101 0.000 1.177 250 K HN 0.162 nan 8.250 nan 0.000 0.570 251 V N 2.008 121.741 119.914 -0.302 0.000 2.332 251 V HA -0.135 3.984 4.120 -0.001 0.000 0.248 251 V C 1.424 177.325 176.094 -0.320 0.000 1.055 251 V CA 1.574 63.630 62.300 -0.407 0.000 1.038 251 V CB -0.411 30.933 31.823 -0.797 0.000 0.651 251 V HN 0.242 nan 8.190 nan 0.000 0.450 252 V N -3.609 116.154 119.914 -0.252 0.000 2.462 252 V HA 0.463 4.583 4.120 -0.001 0.000 0.257 252 V C -1.849 174.167 176.094 -0.130 0.000 0.944 252 V CA -1.411 60.770 62.300 -0.200 0.000 0.903 252 V CB 0.901 32.586 31.823 -0.229 0.000 1.128 252 V HN 0.170 nan 8.190 nan 0.000 0.486 253 P HA -0.044 nan 4.420 nan 0.000 0.215 253 P C -1.276 175.990 177.300 -0.057 0.000 1.163 253 P CA 2.251 65.305 63.100 -0.076 0.000 0.894 253 P CB -0.997 30.659 31.700 -0.074 0.000 0.791 254 P HA -0.024 nan 4.420 nan 0.000 0.231 254 P C 0.168 177.457 177.300 -0.019 0.000 1.158 254 P CA 0.592 63.671 63.100 -0.035 0.000 0.763 254 P CB -0.137 31.541 31.700 -0.036 0.000 0.805 255 L N 1.113 122.312 121.223 -0.041 0.000 2.325 255 L HA 0.319 4.658 4.340 -0.001 0.000 0.279 255 L C 0.013 176.877 176.870 -0.011 0.000 1.054 255 L CA -1.141 53.680 54.840 -0.031 0.000 0.804 255 L CB 0.672 42.651 42.059 -0.135 0.000 1.200 255 L HN -0.168 nan 8.230 nan 0.000 0.436 256 D N 1.869 122.291 120.400 0.035 0.000 2.383 256 D HA 0.101 4.740 4.640 -0.001 0.000 0.248 256 D C 0.719 177.026 176.300 0.013 0.000 1.170 256 D CA -0.315 53.712 54.000 0.044 0.000 0.977 256 D CB 0.396 41.255 40.800 0.098 0.000 1.120 256 D HN 0.622 nan 8.370 nan 0.000 0.481 257 E N -0.451 119.760 120.200 0.019 0.000 2.048 257 E HA -0.265 4.085 4.350 -0.001 0.000 0.202 257 E C 1.221 177.829 176.600 0.014 0.000 1.021 257 E CA 1.856 58.261 56.400 0.008 0.000 0.825 257 E CB -0.072 29.637 29.700 0.015 0.000 0.756 257 E HN 0.481 nan 8.360 nan 0.000 0.454 258 D N -0.578 119.865 120.400 0.071 0.000 2.116 258 D HA -0.146 4.493 4.640 -0.001 0.000 0.193 258 D C 1.871 178.183 176.300 0.020 0.000 0.998 258 D CA 1.438 55.535 54.000 0.162 0.000 0.836 258 D CB -0.692 40.259 40.800 0.251 0.000 0.951 258 D HN 0.311 nan 8.370 nan 0.000 0.449 259 G N -0.111 108.565 108.800 -0.206 0.000 2.418 259 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.217 259 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.217 259 G C 1.725 176.368 174.900 -0.427 0.000 1.158 259 G CA 0.459 45.068 45.100 -0.818 0.000 0.771 259 G HN 0.225 nan 8.290 nan 0.000 0.545 260 R N 0.071 120.432 120.500 -0.232 0.000 2.236 260 R HA 0.079 4.419 4.340 -0.001 0.000 0.208 260 R C 2.802 178.944 176.300 -0.263 0.000 1.036 260 R CA 0.914 56.888 56.100 -0.209 0.000 1.001 260 R CB -0.013 30.232 30.300 -0.090 0.000 0.896 260 R HN 0.452 nan 8.270 nan 0.000 0.464 261 S N 0.457 116.058 115.700 -0.166 0.000 2.406 261 S HA -0.071 4.398 4.470 -0.001 0.000 0.224 261 S C 1.856 176.343 174.600 -0.188 0.000 1.030 261 S CA 0.501 58.636 58.200 -0.108 0.000 0.958 261 S CB 0.020 63.276 63.200 0.094 0.000 0.811 261 S HN 0.274 nan 8.310 nan 0.000 0.489 262 L N 1.417 122.412 121.223 -0.380 0.000 2.072 262 L HA 0.230 4.569 4.340 -0.001 0.000 0.205 262 L C 2.177 178.882 176.870 -0.274 0.000 1.079 262 L CA 1.748 56.226 54.840 -0.605 0.000 0.752 262 L CB -0.908 40.497 42.059 -1.090 0.000 0.906 262 L HN 0.468 nan 8.230 nan 0.000 0.436 263 L N -0.417 120.690 121.223 -0.194 0.000 2.083 263 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 263 L C 2.689 179.405 176.870 -0.256 0.000 1.083 263 L CA 2.151 56.924 54.840 -0.112 0.000 0.752 263 L CB -1.022 40.911 42.059 -0.210 0.000 0.899 263 L HN 0.560 nan 8.230 nan 0.000 0.433 264 S N -0.944 114.462 115.700 -0.490 0.000 2.382 264 S HA -0.269 4.201 4.470 -0.001 0.000 0.228 264 S C 1.889 176.365 174.600 -0.206 0.000 1.027 264 S CA 1.462 59.314 58.200 -0.580 0.000 0.991 264 S CB -0.640 62.105 63.200 -0.757 0.000 0.823 264 S HN 0.747 nan 8.310 nan 0.000 0.469 265 Q N -0.020 119.707 119.800 -0.123 0.000 2.230 265 Q HA 0.108 4.447 4.340 -0.001 0.000 0.202 265 Q C 2.146 178.171 176.000 0.041 0.000 0.963 265 Q CA 1.302 57.108 55.803 0.004 0.000 0.866 265 Q CB -0.296 28.438 28.738 -0.006 0.000 0.931 265 Q HN 0.646 nan 8.270 nan 0.000 0.452 266 M N -0.179 119.418 119.600 -0.006 0.000 2.419 266 M HA -0.021 4.458 4.480 -0.001 0.000 0.264 266 M C 1.244 177.563 176.300 0.033 0.000 1.082 266 M CA 0.927 56.247 55.300 0.034 0.000 1.119 266 M CB 0.397 33.008 32.600 0.019 0.000 1.398 266 M HN 0.111 nan 8.290 nan 0.000 0.453 267 L N -0.951 120.243 121.223 -0.048 0.000 2.818 267 L HA 0.149 4.488 4.340 -0.001 0.000 0.243 267 L C 0.554 177.516 176.870 0.153 0.000 1.185 267 L CA -0.371 54.370 54.840 -0.165 0.000 0.988 267 L CB -0.405 41.493 42.059 -0.268 0.000 1.292 267 L HN 0.217 nan 8.230 nan 0.000 0.519 268 H N -0.284 118.841 119.070 0.092 0.000 2.964 268 H HA -0.085 4.470 4.556 -0.001 0.000 0.328 268 H C 0.453 175.808 175.328 0.045 0.000 1.030 268 H CA 0.780 56.867 56.048 0.065 0.000 1.445 268 H CB 0.883 30.662 29.762 0.029 0.000 1.449 268 H HN 0.065 nan 8.280 nan 0.000 0.581 269 Y N 2.258 122.509 120.300 -0.082 0.000 2.089 269 Y HA -0.201 4.348 4.550 -0.001 0.000 0.282 269 Y C 1.298 176.666 175.900 -0.887 0.000 1.139 269 Y CA 1.716 59.637 58.100 -0.298 0.000 1.123 269 Y CB -0.235 38.167 38.460 -0.098 0.000 0.980 269 Y HN 0.618 nan 8.280 nan 0.000 0.493 270 D N 0.445 120.600 120.400 -0.409 0.000 2.382 270 D HA 0.024 4.663 4.640 -0.001 0.000 0.259 270 D C -1.933 174.165 176.300 -0.336 0.000 1.224 270 D CA -1.735 51.818 54.000 -0.744 0.000 0.894 270 D CB 1.076 41.785 40.800 -0.152 0.000 1.127 270 D HN 0.022 nan 8.370 nan 0.000 0.487 271 P HA -0.109 nan 4.420 nan 0.000 0.219 271 P C 0.795 178.045 177.300 -0.084 0.000 1.146 271 P CA 0.767 63.781 63.100 -0.144 0.000 0.808 271 P CB 0.266 31.916 31.700 -0.083 0.000 0.779 272 N N -0.749 117.904 118.700 -0.079 0.000 2.331 272 N HA -0.080 4.659 4.740 -0.001 0.000 0.180 272 N C 1.319 176.775 175.510 -0.090 0.000 1.019 272 N CA 0.993 54.015 53.050 -0.047 0.000 0.881 272 N CB -0.114 38.372 38.487 -0.002 0.000 0.972 272 N HN 0.112 nan 8.380 nan 0.000 0.435 273 K N 0.636 120.925 120.400 -0.184 0.000 2.354 273 K HA 0.128 4.447 4.320 -0.001 0.000 0.194 273 K C 0.514 176.922 176.600 -0.320 0.000 1.038 273 K CA -0.181 55.915 56.287 -0.319 0.000 1.052 273 K CB 0.342 32.489 32.500 -0.588 0.000 0.861 273 K HN 0.100 nan 8.250 nan 0.000 0.535 274 R N 1.419 121.810 120.500 -0.183 0.000 2.585 274 R HA 0.035 4.374 4.340 -0.001 0.000 0.275 274 R C 0.230 176.526 176.300 -0.007 0.000 1.018 274 R CA 0.013 56.097 56.100 -0.026 0.000 1.072 274 R CB 0.092 30.432 30.300 0.067 0.000 0.953 274 R HN 0.062 nan 8.270 nan 0.000 0.419 275 I N 2.667 123.253 120.570 0.026 0.000 2.892 275 I HA -0.065 4.104 4.170 -0.001 0.000 0.287 275 I C 0.337 176.497 176.117 0.071 0.000 1.205 275 I CA 0.599 61.925 61.300 0.043 0.000 1.409 275 I CB 0.846 38.880 38.000 0.057 0.000 1.367 275 I HN 0.779 nan 8.210 nan 0.000 0.597 276 S N 5.327 121.074 115.700 0.078 0.000 2.646 276 S HA 0.511 4.980 4.470 -0.001 0.000 0.276 276 S C 0.930 175.596 174.600 0.111 0.000 1.222 276 S CA -0.135 58.127 58.200 0.104 0.000 1.014 276 S CB 1.701 64.957 63.200 0.095 0.000 0.991 276 S HN 0.816 nan 8.310 nan 0.000 0.533 277 A N 2.245 125.136 122.820 0.119 0.000 1.933 277 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 277 A C 2.130 179.749 177.584 0.058 0.000 1.175 277 A CA 1.863 53.940 52.037 0.067 0.000 0.628 277 A CB -1.041 17.957 19.000 -0.004 0.000 0.814 277 A HN 0.944 nan 8.150 nan 0.000 0.444 278 K N -0.222 120.219 120.400 0.067 0.000 2.044 278 K HA -0.156 4.163 4.320 -0.001 0.000 0.210 278 K C 2.073 178.731 176.600 0.096 0.000 1.049 278 K CA 1.727 58.054 56.287 0.066 0.000 0.927 278 K CB -0.360 32.181 32.500 0.068 0.000 0.713 278 K HN 0.417 nan 8.250 nan 0.000 0.443 279 A N 0.049 122.933 122.820 0.107 0.000 1.898 279 A HA 0.053 4.373 4.320 -0.001 0.000 0.214 279 A C 2.250 179.946 177.584 0.185 0.000 1.183 279 A CA 1.528 53.641 52.037 0.127 0.000 0.622 279 A CB -0.729 18.334 19.000 0.105 0.000 0.824 279 A HN 0.398 nan 8.150 nan 0.000 0.444 280 A N -0.239 122.696 122.820 0.192 0.000 1.969 280 A HA 0.040 4.359 4.320 -0.001 0.000 0.218 280 A C 2.058 179.920 177.584 0.463 0.000 1.169 280 A CA 1.170 53.374 52.037 0.278 0.000 0.635 280 A CB -0.581 18.548 19.000 0.215 0.000 0.810 280 A HN 0.457 nan 8.150 nan 0.000 0.445 281 L N -0.950 120.452 121.223 0.299 0.000 2.129 281 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 281 L C 2.584 179.717 176.870 0.438 0.000 1.087 281 L CA 1.147 56.162 54.840 0.293 0.000 0.757 281 L CB -0.289 41.814 42.059 0.072 0.000 0.896 281 L HN 0.450 nan 8.230 nan 0.000 0.434 282 A N -2.441 120.578 122.820 0.331 0.000 2.337 282 A HA -0.009 4.310 4.320 -0.001 0.000 0.227 282 A C 0.748 178.499 177.584 0.277 0.000 1.259 282 A CA -0.222 51.974 52.037 0.265 0.000 0.870 282 A CB -0.619 18.483 19.000 0.170 0.000 0.927 282 A HN 0.329 nan 8.150 nan 0.000 0.497 283 H N 0.586 119.817 119.070 0.269 0.000 2.562 283 H HA 0.204 4.759 4.556 -0.001 0.000 0.352 283 H C -2.093 173.311 175.328 0.127 0.000 1.125 283 H CA -1.357 54.789 56.048 0.164 0.000 1.379 283 H CB 1.545 31.385 29.762 0.130 0.000 1.464 283 H HN 0.011 nan 8.280 nan 0.000 0.563 284 P HA -0.088 nan 4.420 nan 0.000 0.237 284 P C 1.126 178.410 177.300 -0.026 0.000 1.178 284 P CA 0.383 63.385 63.100 -0.164 0.000 0.766 284 P CB -0.241 31.302 31.700 -0.262 0.000 0.876 285 F N -0.402 119.530 119.950 -0.030 0.000 2.408 285 F HA -0.046 4.481 4.527 -0.001 0.000 0.300 285 F C 0.953 176.568 175.800 -0.308 0.000 1.090 285 F CA 1.108 59.019 58.000 -0.149 0.000 1.427 285 F CB -0.355 38.490 39.000 -0.258 0.000 1.070 285 F HN -0.184 nan 8.300 nan 0.000 0.549 286 F N -0.331 119.582 119.950 -0.062 0.000 2.639 286 F HA 0.241 4.767 4.527 -0.001 0.000 0.302 286 F C 1.936 177.544 175.800 -0.319 0.000 1.097 286 F CA -0.188 57.613 58.000 -0.331 0.000 1.294 286 F CB -0.806 38.051 39.000 -0.238 0.000 1.027 286 F HN -0.072 nan 8.300 nan 0.000 0.550 287 Q N 0.553 120.311 119.800 -0.071 0.000 2.291 287 Q HA -0.135 4.204 4.340 -0.001 0.000 0.205 287 Q C 0.384 176.317 176.000 -0.111 0.000 0.970 287 Q CA 1.451 57.213 55.803 -0.069 0.000 0.876 287 Q CB 0.084 28.794 28.738 -0.046 0.000 0.935 287 Q HN 0.371 nan 8.270 nan 0.000 0.455 288 D N -1.196 119.110 120.400 -0.157 0.000 2.895 288 D HA 0.056 4.695 4.640 -0.001 0.000 0.350 288 D C -0.418 175.769 176.300 -0.188 0.000 1.389 288 D CA -0.288 53.624 54.000 -0.147 0.000 0.812 288 D CB -0.270 40.460 40.800 -0.116 0.000 1.164 288 D HN -0.074 nan 8.370 nan 0.000 0.455 289 V N 1.299 121.064 119.914 -0.249 0.000 2.775 289 V HA 0.560 4.680 4.120 -0.001 0.000 0.299 289 V C 0.245 176.233 176.094 -0.177 0.000 1.062 289 V CA 0.615 62.761 62.300 -0.258 0.000 1.063 289 V CB 1.229 32.793 31.823 -0.432 0.000 0.994 289 V HN 0.625 nan 8.190 nan 0.000 0.483 290 T N 3.020 117.502 114.554 -0.120 0.000 2.804 290 T HA 0.481 4.830 4.350 -0.001 0.000 0.290 290 T C -0.604 174.074 174.700 -0.037 0.000 1.099 290 T CA -0.865 61.193 62.100 -0.069 0.000 1.011 290 T CB 1.689 70.521 68.868 -0.061 0.000 1.291 290 T HN 0.580 nan 8.240 nan 0.000 0.523 291 K N 2.526 122.916 120.400 -0.018 0.000 2.533 291 K HA 0.358 4.677 4.320 -0.001 0.000 0.207 291 K C -2.258 174.338 176.600 -0.007 0.000 1.052 291 K CA -1.738 54.551 56.287 0.003 0.000 1.030 291 K CB 0.441 32.951 32.500 0.017 0.000 1.522 291 K HN 0.526 nan 8.250 nan 0.000 0.543 292 P HA 0.197 nan 4.420 nan 0.000 0.279 292 P C -0.464 176.826 177.300 -0.018 0.000 1.276 292 P CA -0.598 62.489 63.100 -0.023 0.000 0.801 292 P CB 1.069 32.746 31.700 -0.039 0.000 1.127 293 V N -3.269 116.640 119.914 -0.009 0.000 2.864 293 V HA 0.695 4.815 4.120 -0.001 0.000 0.314 293 V C -2.670 173.428 176.094 0.006 0.000 1.073 293 V CA -2.374 59.923 62.300 -0.005 0.000 0.956 293 V CB 1.108 32.929 31.823 -0.003 0.000 1.023 293 V HN 0.441 nan 8.190 nan 0.000 0.435 294 P HA 0.289 nan 4.420 nan 0.000 0.276 294 P C -0.958 176.396 177.300 0.090 0.000 1.252 294 P CA -0.159 62.931 63.100 -0.016 0.000 0.802 294 P CB 0.359 31.763 31.700 -0.495 0.000 1.035 295 H N 2.146 121.286 119.070 0.117 0.000 2.761 295 H HA 0.200 4.755 4.556 -0.001 0.000 0.284 295 H C -0.281 175.118 175.328 0.120 0.000 1.105 295 H CA -0.605 55.499 56.048 0.094 0.000 1.352 295 H CB 0.426 30.252 29.762 0.106 0.000 1.423 295 H HN 0.147 nan 8.280 nan 0.000 0.464 296 L N 0.000 121.058 121.223 -0.275 0.000 2.949 296 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 296 L CA 0.000 54.714 54.840 -0.211 0.000 0.813 296 L CB 0.000 41.840 42.059 -0.364 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502