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 2fsl_1_X DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNXXXXQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDXXXXX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSSESRDLL IDEWKSLTYD EVISFVPPPL DATA SEQUENCE D 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.633 176.600 0.054 0.000 1.382 4 E CA 0.000 56.422 56.400 0.037 0.000 0.976 4 E CB 0.000 29.715 29.700 0.026 0.000 0.812 5 R N 2.720 123.265 120.500 0.076 0.000 2.347 5 R HA 0.275 4.615 4.340 -0.001 0.000 0.304 5 R C -1.966 174.407 176.300 0.122 0.000 1.072 5 R CA -1.081 55.095 56.100 0.127 0.000 0.980 5 R CB 0.361 30.746 30.300 0.142 0.000 0.986 5 R HN 0.226 nan 8.270 nan 0.000 0.448 6 P HA 0.047 nan 4.420 nan 0.000 0.272 6 P C -0.847 176.516 177.300 0.104 0.000 1.223 6 P CA -0.197 62.900 63.100 -0.005 0.000 0.784 6 P CB 0.658 32.227 31.700 -0.218 0.000 0.923 7 T N 2.378 116.961 114.554 0.048 0.000 2.851 7 T HA 0.280 4.629 4.350 -0.001 0.000 0.298 7 T C 0.101 174.860 174.700 0.099 0.000 0.977 7 T CA 0.353 62.533 62.100 0.134 0.000 1.126 7 T CB -0.281 68.635 68.868 0.081 0.000 0.916 7 T HN 0.119 nan 8.240 nan 0.000 0.529 8 F N 2.313 122.272 119.950 0.015 0.000 2.440 8 F HA 0.590 5.117 4.527 -0.001 0.000 0.328 8 F C 0.152 176.015 175.800 0.104 0.000 1.070 8 F CA -1.215 56.780 58.000 -0.007 0.000 1.011 8 F CB 1.014 39.986 39.000 -0.048 0.000 1.226 8 F HN 0.600 nan 8.300 nan 0.000 0.491 9 Y N -0.989 119.413 120.300 0.170 0.000 2.602 9 Y HA 0.865 5.414 4.550 -0.001 0.000 0.342 9 Y C -1.114 174.890 175.900 0.173 0.000 1.029 9 Y CA -1.732 56.450 58.100 0.137 0.000 1.080 9 Y CB 1.316 39.821 38.460 0.075 0.000 1.284 9 Y HN 0.504 nan 8.280 nan 0.000 0.485 10 R N 1.403 122.077 120.500 0.290 0.000 2.803 10 R HA 0.569 4.908 4.340 -0.001 0.000 0.276 10 R C -1.570 174.896 176.300 0.276 0.000 0.978 10 R CA -1.090 55.132 56.100 0.203 0.000 0.939 10 R CB 2.262 32.669 30.300 0.177 0.000 1.179 10 R HN 0.855 nan 8.270 nan 0.000 0.472 11 Q N 1.294 121.234 119.800 0.234 0.000 2.403 11 Q HA 0.093 4.433 4.340 -0.001 0.000 0.267 11 Q C -1.720 174.383 176.000 0.171 0.000 0.991 11 Q CA -0.552 55.378 55.803 0.213 0.000 0.906 11 Q CB 2.276 31.173 28.738 0.265 0.000 1.422 11 Q HN 0.657 nan 8.270 nan 0.000 0.400 12 E N 4.318 124.590 120.200 0.120 0.000 2.217 12 E HA 0.398 4.748 4.350 -0.001 0.000 0.279 12 E C -1.435 175.176 176.600 0.018 0.000 1.068 12 E CA 0.023 56.484 56.400 0.102 0.000 0.882 12 E CB 0.466 30.214 29.700 0.080 0.000 1.039 12 E HN 0.473 nan 8.360 nan 0.000 0.418 13 L N 4.236 125.441 121.223 -0.031 0.000 2.445 13 L HA 0.318 4.657 4.340 -0.001 0.000 0.262 13 L C -0.429 176.381 176.870 -0.100 0.000 0.974 13 L CA -1.146 53.547 54.840 -0.245 0.000 0.822 13 L CB 1.938 43.551 42.059 -0.743 0.000 1.339 13 L HN 0.553 nan 8.230 nan 0.000 0.409 14 N N 2.150 120.812 118.700 -0.064 0.000 2.699 14 N HA -0.244 4.495 4.740 -0.001 0.000 0.256 14 N C 0.155 175.738 175.510 0.122 0.000 0.993 14 N CA 1.086 54.171 53.050 0.059 0.000 0.759 14 N CB -0.823 37.738 38.487 0.123 0.000 0.906 14 N HN 0.681 nan 8.380 nan 0.000 0.541 15 K N -3.940 116.511 120.400 0.085 0.000 3.472 15 K HA -0.222 4.097 4.320 -0.001 0.000 0.315 15 K C 0.043 176.712 176.600 0.116 0.000 1.320 15 K CA 1.843 58.180 56.287 0.084 0.000 0.962 15 K CB -1.643 30.894 32.500 0.062 0.000 1.251 15 K HN 0.806 nan 8.250 nan 0.000 0.443 16 T N -2.568 112.101 114.554 0.191 0.000 2.906 16 T HA 0.722 5.071 4.350 -0.001 0.000 0.295 16 T C -0.006 174.877 174.700 0.305 0.000 1.075 16 T CA -1.121 61.111 62.100 0.219 0.000 1.005 16 T CB 1.685 70.685 68.868 0.219 0.000 1.136 16 T HN 0.079 nan 8.240 nan 0.000 0.498 17 I N 2.196 122.913 120.570 0.246 0.000 2.347 17 I HA 0.239 4.408 4.170 -0.001 0.000 0.294 17 I C -0.435 175.922 176.117 0.399 0.000 1.090 17 I CA -0.342 61.124 61.300 0.276 0.000 1.314 17 I CB 0.040 38.147 38.000 0.178 0.000 1.423 17 I HN 0.516 nan 8.210 nan 0.000 0.503 18 W N 5.658 127.048 121.300 0.150 0.000 2.261 18 W HA 0.361 5.020 4.660 -0.001 0.000 0.323 18 W C 0.493 177.092 176.519 0.134 0.000 1.243 18 W CA -0.564 56.922 57.345 0.235 0.000 1.210 18 W CB 0.357 29.944 29.460 0.213 0.000 1.149 18 W HN 0.385 nan 8.180 nan 0.000 0.562 19 E N 2.561 122.945 120.200 0.307 0.000 2.220 19 E HA 0.488 4.838 4.350 -0.001 0.000 0.256 19 E C -1.410 175.237 176.600 0.078 0.000 0.881 19 E CA -0.555 55.942 56.400 0.161 0.000 0.766 19 E CB 1.139 30.953 29.700 0.189 0.000 1.187 19 E HN 0.314 nan 8.360 nan 0.000 0.419 20 V N 1.415 121.224 119.914 -0.174 0.000 2.962 20 V HA 0.731 4.850 4.120 -0.001 0.000 0.313 20 V C -2.817 172.764 176.094 -0.856 0.000 1.099 20 V CA -2.835 59.145 62.300 -0.533 0.000 0.971 20 V CB 1.724 33.326 31.823 -0.368 0.000 1.028 20 V HN 0.515 nan 8.190 nan 0.000 0.430 21 P HA 0.135 nan 4.420 nan 0.000 0.266 21 P C 0.670 177.760 177.300 -0.350 0.000 1.195 21 P CA 0.275 62.792 63.100 -0.971 0.000 0.768 21 P CB 0.367 31.500 31.700 -0.945 0.000 0.838 22 E N 4.813 124.931 120.200 -0.137 0.000 2.338 22 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 22 E C 1.468 178.046 176.600 -0.038 0.000 1.007 22 E CA 0.520 56.996 56.400 0.127 0.000 0.849 22 E CB -0.454 29.291 29.700 0.075 0.000 0.774 22 E HN 0.445 nan 8.360 nan 0.000 0.506 23 R N 0.732 121.071 120.500 -0.269 0.000 2.170 23 R HA -0.157 4.182 4.340 -0.001 0.000 0.242 23 R C -0.037 176.023 176.300 -0.400 0.000 1.145 23 R CA 0.944 56.800 56.100 -0.406 0.000 0.984 23 R CB -0.679 29.241 30.300 -0.634 0.000 0.869 23 R HN 0.160 nan 8.270 nan 0.000 0.455 24 Y N 2.207 122.484 120.300 -0.038 0.000 2.477 24 Y HA 0.312 4.862 4.550 -0.001 0.000 0.349 24 Y C 0.217 176.215 175.900 0.163 0.000 0.977 24 Y CA -0.686 57.426 58.100 0.020 0.000 1.214 24 Y CB 0.881 39.328 38.460 -0.022 0.000 1.124 24 Y HN 0.006 nan 8.280 nan 0.000 0.521 25 Q N 2.252 122.221 119.800 0.282 0.000 2.297 25 Q HA 0.334 4.674 4.340 -0.001 0.000 0.268 25 Q C -0.088 176.049 176.000 0.229 0.000 1.045 25 Q CA -0.773 55.169 55.803 0.232 0.000 0.861 25 Q CB 1.614 30.464 28.738 0.186 0.000 1.344 25 Q HN 0.739 nan 8.270 nan 0.000 0.452 26 N N 0.228 119.022 118.700 0.157 0.000 2.727 26 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 26 N C -0.791 174.781 175.510 0.104 0.000 1.040 26 N CA 0.328 53.443 53.050 0.108 0.000 0.712 26 N CB -1.620 36.922 38.487 0.091 0.000 0.912 26 N HN 0.335 nan 8.380 nan 0.000 0.545 27 L N 0.221 121.510 121.223 0.110 0.000 2.456 27 L HA 0.307 4.646 4.340 -0.001 0.000 0.272 27 L C 0.919 177.765 176.870 -0.040 0.000 1.189 27 L CA 0.822 55.682 54.840 0.033 0.000 0.846 27 L CB 1.022 43.077 42.059 -0.008 0.000 1.111 27 L HN 0.307 nan 8.230 nan 0.000 0.475 28 S N 3.505 119.163 115.700 -0.071 0.000 2.652 28 S HA 0.515 4.985 4.470 -0.001 0.000 0.273 28 S C -2.728 171.821 174.600 -0.086 0.000 1.172 28 S CA -1.052 57.106 58.200 -0.071 0.000 1.009 28 S CB 1.255 64.443 63.200 -0.020 0.000 1.094 28 S HN 0.255 nan 8.310 nan 0.000 0.471 29 P HA 0.094 nan 4.420 nan 0.000 0.266 29 P C 0.399 177.680 177.300 -0.032 0.000 1.195 29 P CA -0.071 62.976 63.100 -0.089 0.000 0.768 29 P CB 0.647 32.297 31.700 -0.083 0.000 0.838 30 V N 0.206 120.116 119.914 -0.008 0.000 3.432 30 V HA 0.520 4.639 4.120 -0.001 0.000 0.290 30 V C 0.233 176.336 176.094 0.015 0.000 1.591 30 V CA 0.613 62.917 62.300 0.007 0.000 1.069 30 V CB 0.350 32.183 31.823 0.017 0.000 0.892 30 V HN 0.530 nan 8.190 nan 0.000 0.436 31 G N -0.272 108.542 108.800 0.023 0.000 2.473 31 G HA2 0.524 4.483 3.960 -0.001 0.000 0.321 31 G HA3 0.524 4.483 3.960 -0.001 0.000 0.321 31 G C 0.211 175.126 174.900 0.025 0.000 1.200 31 G CA 0.420 45.539 45.100 0.032 0.000 0.963 31 G HN 0.077 nan 8.290 nan 0.000 0.483 32 S N -0.295 115.414 115.700 0.015 0.000 2.436 32 S HA 0.216 4.685 4.470 -0.001 0.000 0.215 32 S C 2.046 176.649 174.600 0.005 0.000 1.047 32 S CA 2.250 60.453 58.200 0.004 0.000 1.086 32 S CB -0.436 62.760 63.200 -0.007 0.000 1.072 32 S HN 1.965 nan 8.310 nan 0.000 0.411 33 G N -0.106 108.693 108.800 -0.002 0.000 2.421 33 G HA2 0.053 4.012 3.960 -0.001 0.000 0.188 33 G HA3 0.053 4.012 3.960 -0.001 0.000 0.188 33 G C 0.185 175.069 174.900 -0.027 0.000 1.001 33 G CA 0.198 45.292 45.100 -0.009 0.000 0.693 33 G HN 0.858 nan 8.290 nan 0.000 0.479 37 S N -1.197 114.517 115.700 0.023 0.000 2.586 37 S HA 0.677 5.147 4.470 -0.001 0.000 0.274 37 S C 0.186 174.935 174.600 0.248 0.000 1.281 37 S CA -0.425 57.864 58.200 0.148 0.000 1.035 37 S CB 1.305 64.662 63.200 0.261 0.000 0.962 37 S HN 0.696 nan 8.310 nan 0.000 0.512 38 V N 2.877 122.915 119.914 0.206 0.000 2.628 38 V HA 0.504 4.623 4.120 -0.001 0.000 0.306 38 V C -0.303 175.885 176.094 0.156 0.000 1.045 38 V CA -0.693 61.736 62.300 0.214 0.000 0.905 38 V CB 1.496 33.379 31.823 0.101 0.000 0.997 38 V HN 0.950 nan 8.190 nan 0.000 0.436 39 C N 3.239 122.635 119.300 0.160 0.000 2.507 39 C HA 0.832 5.292 4.460 -0.001 0.000 0.319 39 C C 0.733 175.752 174.990 0.048 0.000 1.208 39 C CA -0.804 58.200 59.018 -0.022 0.000 1.619 39 C CB 1.259 28.844 27.740 -0.258 0.000 2.230 39 C HN 1.031 nan 8.230 nan 0.000 0.492 40 A N 2.237 125.074 122.820 0.028 0.000 2.371 40 A HA 0.794 5.113 4.320 -0.001 0.000 0.257 40 A C 0.066 177.701 177.584 0.085 0.000 1.089 40 A CA 0.261 52.335 52.037 0.062 0.000 0.794 40 A CB 0.306 19.340 19.000 0.057 0.000 1.029 40 A HN 1.549 nan 8.150 nan 0.000 0.488 41 A N 0.724 123.623 122.820 0.132 0.000 2.602 41 A HA 0.698 5.018 4.320 -0.001 0.000 0.290 41 A C -1.413 176.334 177.584 0.273 0.000 1.114 41 A CA -0.457 51.695 52.037 0.192 0.000 0.683 41 A CB 0.858 19.978 19.000 0.200 0.000 1.281 41 A HN 1.406 nan 8.150 nan 0.000 0.416 42 F N 1.365 121.395 119.950 0.133 0.000 2.426 42 F HA 0.526 5.052 4.527 -0.001 0.000 0.348 42 F C -0.327 175.561 175.800 0.148 0.000 1.124 42 F CA -0.965 57.104 58.000 0.116 0.000 1.008 42 F CB 1.330 40.371 39.000 0.068 0.000 1.139 42 F HN 0.549 nan 8.300 nan 0.000 0.452 43 D N 3.848 124.005 120.400 -0.405 0.000 2.365 43 D HA 0.095 4.734 4.640 -0.001 0.000 0.237 43 D C 1.208 177.065 176.300 -0.737 0.000 1.190 43 D CA 0.159 53.925 54.000 -0.390 0.000 0.867 43 D CB 1.201 41.917 40.800 -0.140 0.000 1.050 43 D HN 0.675 nan 8.370 nan 0.000 0.491 44 T N 1.198 115.459 114.554 -0.487 0.000 2.995 44 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 44 T C 1.679 176.240 174.700 -0.233 0.000 1.091 44 T CA 0.815 62.730 62.100 -0.308 0.000 1.128 44 T CB -0.044 68.771 68.868 -0.088 0.000 0.891 44 T HN 0.419 nan 8.240 nan 0.000 0.492 45 K N 1.602 121.844 120.400 -0.263 0.000 2.097 45 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 45 K C 2.221 178.735 176.600 -0.143 0.000 1.050 45 K CA 1.829 58.004 56.287 -0.186 0.000 0.938 45 K CB -0.261 32.114 32.500 -0.207 0.000 0.718 45 K HN 0.588 nan 8.250 nan 0.000 0.442 46 T N -4.498 109.950 114.554 -0.177 0.000 2.990 46 T HA 0.243 4.592 4.350 -0.001 0.000 0.250 46 T C 1.224 175.866 174.700 -0.097 0.000 1.041 46 T CA 0.388 62.423 62.100 -0.110 0.000 1.010 46 T CB 0.636 69.452 68.868 -0.087 0.000 1.003 46 T HN 0.347 nan 8.240 nan 0.000 0.499 47 G N 1.511 110.188 108.800 -0.204 0.000 2.143 47 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.248 47 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.248 47 G C -0.165 174.694 174.900 -0.068 0.000 0.991 47 G CA 0.267 45.301 45.100 -0.109 0.000 0.689 47 G HN 0.643 nan 8.290 nan 0.000 0.522 48 L N -0.195 120.899 121.223 -0.215 0.000 2.334 48 L HA 0.636 4.975 4.340 -0.001 0.000 0.275 48 L C 1.031 177.920 176.870 0.032 0.000 1.036 48 L CA -1.191 53.652 54.840 0.005 0.000 0.807 48 L CB 1.211 43.293 42.059 0.038 0.000 1.231 48 L HN 0.062 nan 8.230 nan 0.000 0.438 49 R N 1.607 122.244 120.500 0.228 0.000 2.340 49 R HA 0.516 4.855 4.340 -0.001 0.000 0.300 49 R C -0.652 175.746 176.300 0.163 0.000 1.069 49 R CA -0.450 55.802 56.100 0.253 0.000 0.984 49 R CB 1.225 31.670 30.300 0.242 0.000 1.003 49 R HN 0.503 nan 8.270 nan 0.000 0.459 50 V N -1.259 118.736 119.914 0.136 0.000 3.102 50 V HA 0.888 5.007 4.120 -0.001 0.000 0.312 50 V C -0.594 175.545 176.094 0.075 0.000 1.135 50 V CA -1.271 61.078 62.300 0.083 0.000 1.022 50 V CB 2.036 33.889 31.823 0.050 0.000 1.056 50 V HN 0.805 nan 8.190 nan 0.000 0.436 51 A N 1.922 124.771 122.820 0.049 0.000 2.288 51 A HA 0.819 5.139 4.320 -0.001 0.000 0.320 51 A C -0.571 177.031 177.584 0.030 0.000 1.217 51 A CA -0.608 51.460 52.037 0.051 0.000 0.840 51 A CB 1.127 20.156 19.000 0.048 0.000 1.179 51 A HN 1.348 nan 8.150 nan 0.000 0.504 52 V N 3.468 123.433 119.914 0.084 0.000 2.357 52 V HA 0.368 4.488 4.120 -0.001 0.000 0.284 52 V C 0.140 176.371 176.094 0.228 0.000 1.018 52 V CA -0.554 61.817 62.300 0.119 0.000 0.841 52 V CB 1.310 33.255 31.823 0.204 0.000 0.991 52 V HN 0.881 nan 8.190 nan 0.000 0.437 53 K N 4.765 125.200 120.400 0.057 0.000 2.293 53 K HA 0.430 4.750 4.320 -0.001 0.000 0.267 53 K C -0.329 176.122 176.600 -0.247 0.000 1.010 53 K CA -0.673 55.605 56.287 -0.015 0.000 0.875 53 K CB 1.003 33.463 32.500 -0.067 0.000 1.106 53 K HN 0.624 nan 8.250 nan 0.000 0.450 54 K N 6.389 126.507 120.400 -0.470 0.000 2.262 54 K HA 0.200 4.519 4.320 -0.001 0.000 0.282 54 K C -0.363 175.875 176.600 -0.605 0.000 1.066 54 K CA -0.509 55.188 56.287 -0.984 0.000 0.901 54 K CB 0.539 32.048 32.500 -1.652 0.000 1.089 54 K HN 0.610 nan 8.250 nan 0.000 0.476 55 L N 3.587 124.470 121.223 -0.566 0.000 2.456 55 L HA 0.039 4.378 4.340 -0.001 0.000 0.272 55 L C 0.453 177.100 176.870 -0.372 0.000 1.189 55 L CA -0.114 54.489 54.840 -0.395 0.000 0.846 55 L CB 0.932 42.755 42.059 -0.392 0.000 1.111 55 L HN 0.749 nan 8.230 nan 0.000 0.475 56 S N 3.102 118.650 115.700 -0.252 0.000 2.438 56 S HA 0.409 4.878 4.470 -0.001 0.000 0.293 56 S C 0.243 174.745 174.600 -0.163 0.000 1.141 56 S CA -0.890 57.196 58.200 -0.190 0.000 1.080 56 S CB 1.156 64.291 63.200 -0.109 0.000 0.978 56 S HN 0.692 nan 8.310 nan 0.000 0.479 57 R N 0.827 121.215 120.500 -0.188 0.000 3.333 57 R HA -0.103 4.236 4.340 -0.001 0.000 0.256 57 R C -1.933 174.227 176.300 -0.233 0.000 1.010 57 R CA 0.615 56.600 56.100 -0.191 0.000 0.680 57 R CB -1.969 28.245 30.300 -0.143 0.000 1.102 57 R HN 0.621 nan 8.270 nan 0.000 0.440 58 P HA -0.150 nan 4.420 nan 0.000 0.220 58 P C 0.327 177.145 177.300 -0.802 0.000 1.148 58 P CA 1.393 64.067 63.100 -0.711 0.000 0.803 58 P CB 0.121 31.141 31.700 -1.133 0.000 0.782 59 F N -0.943 118.936 119.950 -0.120 0.000 2.835 59 F HA 0.352 4.879 4.527 -0.000 0.000 0.342 59 F C 2.103 177.816 175.800 -0.146 0.000 1.202 59 F CA -0.747 57.196 58.000 -0.094 0.000 1.240 59 F CB -0.651 38.281 39.000 -0.113 0.000 1.005 59 F HN -0.149 nan 8.300 nan 0.000 0.507 60 Q N 1.229 120.913 119.800 -0.194 0.000 2.167 60 Q HA -0.060 4.279 4.340 -0.001 0.000 0.202 60 Q C 0.621 176.483 176.000 -0.229 0.000 0.970 60 Q CA 1.343 56.948 55.803 -0.330 0.000 0.855 60 Q CB 0.375 28.701 28.738 -0.686 0.000 0.911 60 Q HN 0.432 nan 8.270 nan 0.000 0.438 61 S N -2.661 112.960 115.700 -0.132 0.000 2.671 61 S HA 0.302 4.772 4.470 -0.001 0.000 0.277 61 S C 0.604 175.281 174.600 0.129 0.000 1.165 61 S CA -0.812 57.413 58.200 0.040 0.000 0.822 61 S CB 0.175 63.447 63.200 0.119 0.000 1.150 61 S HN 0.196 nan 8.310 nan 0.000 0.479 62 I N 0.705 121.353 120.570 0.130 0.000 2.208 62 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 62 I C 1.884 178.024 176.117 0.038 0.000 1.097 62 I CA 1.498 62.891 61.300 0.154 0.000 1.363 62 I CB -0.485 37.621 38.000 0.177 0.000 1.051 62 I HN 0.590 nan 8.210 nan 0.000 0.413 63 I N -0.249 120.350 120.570 0.048 0.000 2.179 63 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 63 I C 2.531 178.604 176.117 -0.074 0.000 1.088 63 I CA 1.662 62.941 61.300 -0.036 0.000 1.357 63 I CB -0.870 37.117 38.000 -0.022 0.000 1.051 63 I HN 0.226 nan 8.210 nan 0.000 0.409 64 H N 0.311 119.324 119.070 -0.096 0.000 2.353 64 H HA -0.100 4.455 4.556 -0.001 0.000 0.300 64 H C 2.310 177.555 175.328 -0.137 0.000 1.090 64 H CA 1.479 57.453 56.048 -0.123 0.000 1.327 64 H CB -0.090 29.604 29.762 -0.113 0.000 1.383 64 H HN 0.404 nan 8.280 nan 0.000 0.508 65 A N 1.310 124.179 122.820 0.082 0.000 1.898 65 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 65 A C 2.348 179.862 177.584 -0.115 0.000 1.181 65 A CA 1.589 53.723 52.037 0.161 0.000 0.620 65 A CB -0.357 18.863 19.000 0.366 0.000 0.819 65 A HN 0.295 nan 8.150 nan 0.000 0.442 66 K N -0.436 119.631 120.400 -0.556 0.000 2.097 66 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 66 K C 2.316 178.672 176.600 -0.406 0.000 1.050 66 K CA 1.277 56.964 56.287 -1.000 0.000 0.938 66 K CB -0.178 31.646 32.500 -1.125 0.000 0.718 66 K HN 0.439 nan 8.250 nan 0.000 0.442 67 R N 0.029 120.377 120.500 -0.255 0.000 2.073 67 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 67 R C 1.878 178.112 176.300 -0.110 0.000 1.134 67 R CA 2.115 58.113 56.100 -0.170 0.000 0.952 67 R CB -0.443 29.747 30.300 -0.182 0.000 0.850 67 R HN 0.170 nan 8.270 nan 0.000 0.433 68 T N 0.237 114.735 114.554 -0.093 0.000 2.720 68 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 68 T C 1.376 176.124 174.700 0.081 0.000 1.037 68 T CA 1.734 63.798 62.100 -0.060 0.000 1.144 68 T CB -0.484 68.285 68.868 -0.163 0.000 0.864 68 T HN 0.394 nan 8.240 nan 0.000 0.444 69 Y N 2.162 122.477 120.300 0.026 0.000 2.163 69 Y HA -0.078 4.471 4.550 -0.001 0.000 0.288 69 Y C 2.683 178.626 175.900 0.072 0.000 1.136 69 Y CA 1.551 59.722 58.100 0.118 0.000 1.147 69 Y CB -0.333 38.239 38.460 0.186 0.000 0.987 69 Y HN -0.011 nan 8.280 nan 0.000 0.509 70 R N 0.577 121.075 120.500 -0.004 0.000 2.081 70 R HA -0.220 4.119 4.340 -0.001 0.000 0.235 70 R C 2.333 178.587 176.300 -0.075 0.000 1.131 70 R CA 1.979 58.038 56.100 -0.067 0.000 0.960 70 R CB -0.522 29.764 30.300 -0.024 0.000 0.856 70 R HN 0.587 nan 8.270 nan 0.000 0.436 71 E N 0.273 120.429 120.200 -0.073 0.000 2.051 71 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 71 E C 2.040 178.596 176.600 -0.073 0.000 0.991 71 E CA 1.234 57.586 56.400 -0.080 0.000 0.799 71 E CB -0.105 29.541 29.700 -0.090 0.000 0.748 71 E HN 0.306 nan 8.360 nan 0.000 0.449 72 L N 1.587 122.773 121.223 -0.062 0.000 2.012 72 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 72 L C 2.396 179.243 176.870 -0.039 0.000 1.073 72 L CA 1.748 56.561 54.840 -0.044 0.000 0.748 72 L CB -0.447 41.615 42.059 0.005 0.000 0.891 72 L HN 0.040 nan 8.230 nan 0.000 0.431 73 R N -0.942 119.497 120.500 -0.102 0.000 2.081 73 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 73 R C 2.334 178.673 176.300 0.064 0.000 1.131 73 R CA 1.703 57.784 56.100 -0.032 0.000 0.960 73 R CB -0.507 29.712 30.300 -0.136 0.000 0.856 73 R HN 0.398 nan 8.270 nan 0.000 0.436 74 L N 0.506 121.705 121.223 -0.040 0.000 2.017 74 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 74 L C 2.382 179.209 176.870 -0.072 0.000 1.073 74 L CA 1.215 55.936 54.840 -0.198 0.000 0.745 74 L CB -0.266 41.662 42.059 -0.218 0.000 0.894 74 L HN 0.215 nan 8.230 nan 0.000 0.432 75 L N -0.633 120.573 121.223 -0.028 0.000 2.093 75 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 75 L C 2.558 179.474 176.870 0.076 0.000 1.085 75 L CA 1.273 56.117 54.840 0.008 0.000 0.755 75 L CB -0.307 41.740 42.059 -0.019 0.000 0.904 75 L HN 0.179 nan 8.230 nan 0.000 0.435 76 K N -1.249 119.218 120.400 0.111 0.000 2.148 76 K HA -0.220 4.100 4.320 -0.001 0.000 0.204 76 K C 2.021 178.737 176.600 0.193 0.000 1.050 76 K CA 1.206 57.612 56.287 0.199 0.000 0.942 76 K CB -0.148 32.486 32.500 0.224 0.000 0.724 76 K HN 0.282 nan 8.250 nan 0.000 0.446 77 H N -0.039 119.077 119.070 0.077 0.000 2.395 77 H HA 0.083 4.639 4.556 -0.001 0.000 0.299 77 H C 0.171 175.573 175.328 0.123 0.000 1.070 77 H CA 0.701 56.802 56.048 0.087 0.000 1.356 77 H CB 0.293 30.056 29.762 0.003 0.000 1.401 77 H HN -0.088 nan 8.280 nan 0.000 0.524 78 M N 1.937 121.635 119.600 0.164 0.000 2.266 78 M HA 0.112 4.591 4.480 -0.001 0.000 0.340 78 M C -0.624 175.738 176.300 0.103 0.000 1.486 78 M CA 0.742 56.160 55.300 0.198 0.000 1.209 78 M CB 0.233 32.915 32.600 0.137 0.000 1.714 78 M HN 0.167 nan 8.290 nan 0.000 0.459 79 K N 3.158 123.607 120.400 0.081 0.000 2.687 79 K HA 0.332 4.651 4.320 -0.001 0.000 0.197 79 K C -0.893 175.570 176.600 -0.229 0.000 1.049 79 K CA -0.341 55.927 56.287 -0.032 0.000 1.030 79 K CB 1.269 33.778 32.500 0.015 0.000 1.261 79 K HN 0.562 nan 8.250 nan 0.000 0.565 80 H N 0.832 119.638 119.070 -0.439 0.000 3.038 80 H HA 0.102 4.658 4.556 -0.001 0.000 0.362 80 H C -0.025 175.123 175.328 -0.300 0.000 1.167 80 H CA -0.299 55.412 56.048 -0.561 0.000 1.197 80 H CB 1.687 30.753 29.762 -1.161 0.000 1.840 80 H HN 0.390 nan 8.280 nan 0.000 0.540 81 E N 2.038 121.949 120.200 -0.482 0.000 2.160 81 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 81 E C 0.310 176.857 176.600 -0.089 0.000 0.991 81 E CA 1.578 57.829 56.400 -0.248 0.000 0.810 81 E CB 0.124 29.660 29.700 -0.273 0.000 0.742 81 E HN 0.506 nan 8.360 nan 0.000 0.466 82 N N -0.322 118.455 118.700 0.129 0.000 2.279 82 N HA 0.107 4.847 4.740 -0.001 0.000 0.226 82 N C -1.369 174.141 175.510 0.000 0.000 1.126 82 N CA -0.192 52.891 53.050 0.055 0.000 0.846 82 N CB 1.267 39.766 38.487 0.020 0.000 1.050 82 N HN -0.153 nan 8.380 nan 0.000 0.502 83 V N 1.040 120.961 119.914 0.012 0.000 2.760 83 V HA 0.298 4.417 4.120 -0.001 0.000 0.309 83 V C -0.168 175.928 176.094 0.004 0.000 1.077 83 V CA -1.124 61.162 62.300 -0.022 0.000 0.910 83 V CB 2.219 34.011 31.823 -0.051 0.000 1.008 83 V HN 0.029 nan 8.190 nan 0.000 0.424 84 I N 3.590 124.170 120.570 0.017 0.000 2.775 84 I HA 0.475 4.644 4.170 -0.001 0.000 0.290 84 I C 0.846 176.994 176.117 0.052 0.000 1.203 84 I CA 1.315 62.641 61.300 0.044 0.000 1.433 84 I CB 0.578 38.601 38.000 0.039 0.000 1.354 84 I HN 0.792 nan 8.210 nan 0.000 0.579 85 G N 6.290 115.139 108.800 0.083 0.000 2.788 85 G HA2 0.570 4.530 3.960 -0.001 0.000 0.293 85 G HA3 0.570 4.530 3.960 -0.001 0.000 0.293 85 G C -1.702 173.244 174.900 0.075 0.000 1.305 85 G CA -0.819 44.330 45.100 0.081 0.000 1.005 85 G HN 0.566 nan 8.290 nan 0.000 0.496 86 L N 0.650 121.931 121.223 0.097 0.000 2.265 86 L HA 0.470 4.809 4.340 -0.001 0.000 0.289 86 L C 0.946 177.910 176.870 0.157 0.000 1.033 86 L CA -0.417 54.465 54.840 0.070 0.000 0.814 86 L CB 1.091 43.185 42.059 0.059 0.000 1.203 86 L HN 0.526 nan 8.230 nan 0.000 0.423 87 L N 2.503 123.761 121.223 0.059 0.000 2.162 87 L HA 0.187 4.526 4.340 -0.001 0.000 0.205 87 L C -0.039 176.975 176.870 0.240 0.000 1.086 87 L CA 0.651 55.554 54.840 0.105 0.000 0.778 87 L CB 0.045 42.080 42.059 -0.041 0.000 0.928 87 L HN 0.651 nan 8.230 nan 0.000 0.446 88 D N -2.038 118.375 120.400 0.022 0.000 2.663 88 D HA 0.388 5.027 4.640 -0.001 0.000 0.233 88 D C -1.659 174.408 176.300 -0.389 0.000 1.240 88 D CA -0.186 53.761 54.000 -0.088 0.000 0.774 88 D CB 2.586 43.550 40.800 0.272 0.000 1.443 88 D HN -0.278 nan 8.370 nan 0.000 0.441 89 V N 3.319 122.908 119.914 -0.541 0.000 2.808 89 V HA 0.915 5.034 4.120 -0.001 0.000 0.308 89 V C -1.628 174.464 176.094 -0.004 0.000 1.099 89 V CA -0.474 61.615 62.300 -0.351 0.000 0.920 89 V CB 1.255 32.791 31.823 -0.479 0.000 1.014 89 V HN 0.535 nan 8.190 nan 0.000 0.425 90 F N 2.522 122.488 119.950 0.026 0.000 2.662 90 F HA 0.902 5.428 4.527 -0.001 0.000 0.312 90 F C -0.767 175.201 175.800 0.279 0.000 1.113 90 F CA -0.614 57.474 58.000 0.146 0.000 0.951 90 F CB 1.808 40.898 39.000 0.150 0.000 1.344 90 F HN 0.562 nan 8.300 nan 0.000 0.462 91 T N 1.311 116.199 114.554 0.557 0.000 2.912 91 T HA 0.487 4.837 4.350 -0.001 0.000 0.299 91 T C -2.278 172.659 174.700 0.394 0.000 1.052 91 T CA -1.854 60.565 62.100 0.533 0.000 0.996 91 T CB 1.934 71.135 68.868 0.555 0.000 1.070 91 T HN 0.556 nan 8.240 nan 0.000 0.465 92 P HA 0.152 nan 4.420 nan 0.000 0.223 92 P C 0.399 177.573 177.300 -0.210 0.000 1.151 92 P CA 0.152 62.984 63.100 -0.446 0.000 0.787 92 P CB -0.217 31.322 31.700 -0.270 0.000 0.788 93 A N 0.989 123.854 122.820 0.075 0.000 2.546 93 A HA 0.018 4.338 4.320 -0.001 0.000 0.243 93 A C 1.271 178.920 177.584 0.109 0.000 1.063 93 A CA 0.016 52.130 52.037 0.128 0.000 0.757 93 A CB -0.183 19.001 19.000 0.307 0.000 0.991 93 A HN 0.093 nan 8.150 nan 0.000 0.503 94 R N 0.985 121.520 120.500 0.057 0.000 2.297 94 R HA 0.096 4.435 4.340 -0.001 0.000 0.197 94 R C 0.225 176.581 176.300 0.094 0.000 0.943 94 R CA 0.920 57.060 56.100 0.066 0.000 1.038 94 R CB 0.007 30.323 30.300 0.026 0.000 0.957 94 R HN 0.847 nan 8.270 nan 0.000 0.484 95 S N -1.486 114.248 115.700 0.056 0.000 2.596 95 S HA 0.155 4.624 4.470 -0.001 0.000 0.270 95 S C 0.282 174.669 174.600 -0.355 0.000 1.155 95 S CA -0.938 57.228 58.200 -0.055 0.000 0.827 95 S CB 1.238 64.406 63.200 -0.053 0.000 1.130 95 S HN -0.031 nan 8.310 nan 0.000 0.467 96 L N 1.430 122.224 121.223 -0.715 0.000 2.042 96 L HA 0.015 4.354 4.340 -0.001 0.000 0.210 96 L C 2.203 178.895 176.870 -0.296 0.000 1.076 96 L CA 2.224 56.570 54.840 -0.824 0.000 0.749 96 L CB -1.357 40.335 42.059 -0.612 0.000 0.893 96 L HN 0.915 nan 8.230 nan 0.000 0.432 97 E N -0.422 119.663 120.200 -0.190 0.000 2.160 97 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 97 E C 1.927 178.494 176.600 -0.055 0.000 0.991 97 E CA 1.496 57.837 56.400 -0.099 0.000 0.810 97 E CB -0.135 29.520 29.700 -0.074 0.000 0.742 97 E HN 0.588 nan 8.360 nan 0.000 0.466 98 E N -0.479 119.699 120.200 -0.036 0.000 2.465 98 E HA -0.014 4.336 4.350 -0.001 0.000 0.191 98 E C -0.608 176.049 176.600 0.096 0.000 1.053 98 E CA -0.368 56.042 56.400 0.017 0.000 0.869 98 E CB 0.204 29.915 29.700 0.019 0.000 0.977 98 E HN 0.060 nan 8.360 nan 0.000 0.483 99 F N 1.315 121.198 119.950 -0.111 0.000 2.421 99 F HA 0.268 4.794 4.527 -0.001 0.000 0.358 99 F C 0.557 176.367 175.800 0.017 0.000 1.115 99 F CA -0.205 57.768 58.000 -0.045 0.000 1.160 99 F CB 0.429 39.328 39.000 -0.168 0.000 1.123 99 F HN -0.098 nan 8.300 nan 0.000 0.508 100 N N 2.842 121.439 118.700 -0.171 0.000 2.249 100 N HA 0.033 4.773 4.740 -0.001 0.000 0.239 100 N C -1.008 174.386 175.510 -0.194 0.000 1.185 100 N CA 0.074 53.021 53.050 -0.172 0.000 0.825 100 N CB 0.599 39.051 38.487 -0.058 0.000 1.372 100 N HN 0.464 nan 8.380 nan 0.000 0.472 101 D N 0.879 121.196 120.400 -0.138 0.000 2.481 101 D HA 0.448 5.088 4.640 -0.001 0.000 0.244 101 D C -0.590 175.686 176.300 -0.040 0.000 1.057 101 D CA -0.280 53.623 54.000 -0.162 0.000 0.848 101 D CB 3.344 44.089 40.800 -0.092 0.000 1.388 101 D HN -0.305 nan 8.370 nan 0.000 0.475 102 V N 2.376 122.141 119.914 -0.248 0.000 2.656 102 V HA 0.426 4.545 4.120 -0.001 0.000 0.307 102 V C -1.183 174.639 176.094 -0.452 0.000 1.051 102 V CA -0.724 61.495 62.300 -0.134 0.000 0.893 102 V CB 1.452 33.221 31.823 -0.090 0.000 0.999 102 V HN 0.405 nan 8.190 nan 0.000 0.426 103 Y N 4.215 124.184 120.300 -0.552 0.000 2.391 103 Y HA 0.716 5.266 4.550 -0.001 0.000 0.341 103 Y C -0.221 175.258 175.900 -0.701 0.000 0.965 103 Y CA -0.789 56.844 58.100 -0.780 0.000 1.067 103 Y CB 1.836 39.460 38.460 -1.394 0.000 1.199 103 Y HN 0.405 nan 8.280 nan 0.000 0.450 104 L N 3.962 124.998 121.223 -0.312 0.000 2.346 104 L HA 0.795 5.134 4.340 -0.001 0.000 0.276 104 L C -0.967 175.798 176.870 -0.175 0.000 1.006 104 L CA -1.186 53.507 54.840 -0.244 0.000 0.817 104 L CB 1.774 43.723 42.059 -0.184 0.000 1.272 104 L HN 0.301 nan 8.230 nan 0.000 0.421 105 V N 1.229 121.050 119.914 -0.154 0.000 2.487 105 V HA 0.648 4.767 4.120 -0.001 0.000 0.298 105 V C 0.092 176.137 176.094 -0.081 0.000 1.028 105 V CA -0.390 61.842 62.300 -0.114 0.000 0.860 105 V CB 1.873 33.619 31.823 -0.129 0.000 0.991 105 V HN 0.948 nan 8.190 nan 0.000 0.427 106 T N 0.219 114.738 114.554 -0.058 0.000 2.887 106 T HA 0.515 4.864 4.350 -0.001 0.000 0.292 106 T C -0.334 174.344 174.700 -0.037 0.000 1.087 106 T CA -0.817 61.257 62.100 -0.044 0.000 1.009 106 T CB 1.384 70.256 68.868 0.005 0.000 1.203 106 T HN 0.556 nan 8.240 nan 0.000 0.518 107 H N 0.509 119.601 119.070 0.036 0.000 3.064 107 H HA 0.111 4.666 4.556 -0.001 0.000 0.329 107 H C -0.049 175.302 175.328 0.038 0.000 1.020 107 H CA -0.084 55.989 56.048 0.041 0.000 1.402 107 H CB 0.530 30.311 29.762 0.032 0.000 1.379 107 H HN 0.456 nan 8.280 nan 0.000 0.594 108 L N 4.959 126.286 121.223 0.173 0.000 2.361 108 L HA 0.089 4.428 4.340 -0.001 0.000 0.278 108 L C -0.301 176.635 176.870 0.111 0.000 1.113 108 L CA -0.026 54.886 54.840 0.120 0.000 0.849 108 L CB 0.234 42.361 42.059 0.113 0.000 1.155 108 L HN 0.432 nan 8.230 nan 0.000 0.452 109 M N 4.595 124.243 119.600 0.079 0.000 2.157 109 M HA 0.310 4.789 4.480 -0.001 0.000 0.354 109 M C 1.145 177.470 176.300 0.041 0.000 1.170 109 M CA -0.201 55.130 55.300 0.052 0.000 1.060 109 M CB 0.824 33.445 32.600 0.035 0.000 1.615 109 M HN 0.728 nan 8.290 nan 0.000 0.460 110 G N 2.198 111.020 108.800 0.036 0.000 2.492 110 G HA2 0.367 4.326 3.960 -0.001 0.000 0.214 110 G HA3 0.367 4.326 3.960 -0.001 0.000 0.214 110 G C 0.317 175.231 174.900 0.024 0.000 1.147 110 G CA 0.487 45.607 45.100 0.033 0.000 0.809 110 G HN 0.745 nan 8.290 nan 0.000 0.533 111 A N 0.043 122.874 122.820 0.019 0.000 2.515 111 A HA 0.679 4.998 4.320 -0.001 0.000 0.296 111 A C -1.270 176.317 177.584 0.004 0.000 1.094 111 A CA -0.317 51.728 52.037 0.015 0.000 0.718 111 A CB 1.822 20.835 19.000 0.021 0.000 1.307 111 A HN 0.243 nan 8.150 nan 0.000 0.408 112 D N -0.738 119.663 120.400 0.000 0.000 2.687 112 D HA 0.447 5.086 4.640 -0.001 0.000 0.264 112 D C -0.035 176.257 176.300 -0.013 0.000 1.091 112 D CA -0.539 53.451 54.000 -0.015 0.000 1.123 112 D CB 0.380 41.166 40.800 -0.022 0.000 1.407 112 D HN 0.150 nan 8.370 nan 0.000 0.591 113 L N 0.293 121.496 121.223 -0.033 0.000 2.558 113 L HA 0.186 4.525 4.340 -0.001 0.000 0.225 113 L C 1.482 178.348 176.870 -0.006 0.000 1.128 113 L CA 0.575 55.400 54.840 -0.025 0.000 0.868 113 L CB -1.278 40.745 42.059 -0.060 0.000 1.006 113 L HN 0.343 nan 8.230 nan 0.000 0.454 114 N N -0.525 118.171 118.700 -0.006 0.000 2.106 114 N HA -0.077 4.662 4.740 -0.001 0.000 0.188 114 N C 0.739 176.268 175.510 0.032 0.000 1.029 114 N CA 0.542 53.605 53.050 0.023 0.000 0.848 114 N CB -0.245 38.253 38.487 0.019 0.000 1.007 114 N HN 0.293 nan 8.380 nan 0.000 0.423 121 K N 1.683 122.103 120.400 0.034 0.000 2.355 121 K HA 0.336 4.655 4.320 -0.001 0.000 0.270 121 K C -0.128 176.508 176.600 0.060 0.000 1.003 121 K CA -0.121 56.193 56.287 0.046 0.000 0.957 121 K CB 1.119 33.644 32.500 0.042 0.000 0.939 121 K HN 0.151 nan 8.250 nan 0.000 0.482 122 L N 1.351 122.624 121.223 0.084 0.000 2.421 122 L HA 0.189 4.529 4.340 -0.001 0.000 0.263 122 L C 1.116 178.053 176.870 0.112 0.000 1.122 122 L CA -0.863 54.047 54.840 0.116 0.000 0.804 122 L CB 0.966 43.136 42.059 0.185 0.000 1.150 122 L HN 0.786 nan 8.230 nan 0.000 0.457 123 T N -3.453 111.172 114.554 0.118 0.000 2.860 123 T HA -0.015 4.334 4.350 -0.001 0.000 0.299 123 T C 0.672 175.464 174.700 0.154 0.000 1.045 123 T CA -0.421 61.746 62.100 0.111 0.000 1.071 123 T CB 1.113 70.033 68.868 0.087 0.000 0.985 123 T HN 0.703 nan 8.240 nan 0.000 0.537 124 D N 0.402 120.882 120.400 0.134 0.000 2.149 124 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 124 D C 1.461 177.855 176.300 0.156 0.000 0.990 124 D CA 1.313 55.410 54.000 0.163 0.000 0.839 124 D CB -0.116 40.773 40.800 0.149 0.000 0.948 124 D HN 0.615 nan 8.370 nan 0.000 0.460 125 D N -1.296 119.187 120.400 0.138 0.000 2.178 125 D HA -0.146 4.493 4.640 -0.001 0.000 0.202 125 D C 1.660 178.118 176.300 0.263 0.000 0.974 125 D CA 0.861 54.955 54.000 0.157 0.000 0.841 125 D CB -0.270 40.602 40.800 0.119 0.000 0.953 125 D HN 0.398 nan 8.370 nan 0.000 0.478 126 H N 0.269 119.423 119.070 0.140 0.000 2.403 126 H HA 0.030 4.585 4.556 -0.001 0.000 0.298 126 H C 2.006 177.442 175.328 0.180 0.000 1.059 126 H CA 0.662 56.812 56.048 0.171 0.000 1.363 126 H CB -0.070 29.769 29.762 0.127 0.000 1.410 126 H HN -0.136 nan 8.280 nan 0.000 0.528 127 V N 0.572 120.610 119.914 0.206 0.000 2.343 127 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 127 V C 2.266 178.487 176.094 0.211 0.000 1.051 127 V CA 2.077 64.478 62.300 0.167 0.000 1.036 127 V CB -0.524 31.431 31.823 0.220 0.000 0.654 127 V HN 0.494 nan 8.190 nan 0.000 0.451 128 Q N -1.125 118.792 119.800 0.194 0.000 2.077 128 Q HA -0.259 4.080 4.340 -0.001 0.000 0.206 128 Q C 2.187 178.347 176.000 0.266 0.000 0.989 128 Q CA 2.314 58.217 55.803 0.167 0.000 0.853 128 Q CB -0.321 28.423 28.738 0.009 0.000 0.907 128 Q HN 0.640 nan 8.270 nan 0.000 0.418 129 F N 0.866 120.727 119.950 -0.148 0.000 2.146 129 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 129 F C 1.730 177.340 175.800 -0.316 0.000 1.096 129 F CA 1.152 58.815 58.000 -0.563 0.000 1.275 129 F CB -0.251 38.455 39.000 -0.491 0.000 1.008 129 F HN -0.029 nan 8.300 nan 0.000 0.480 130 L N -0.362 120.647 121.223 -0.356 0.000 2.027 130 L HA -0.230 4.110 4.340 -0.001 0.000 0.206 130 L C 2.450 179.165 176.870 -0.259 0.000 1.074 130 L CA 0.746 55.337 54.840 -0.415 0.000 0.745 130 L CB -0.699 41.172 42.059 -0.313 0.000 0.898 130 L HN 0.080 nan 8.230 nan 0.000 0.433 131 I N -0.894 119.635 120.570 -0.069 0.000 2.286 131 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 131 I C 2.512 178.500 176.117 -0.214 0.000 1.115 131 I CA 1.504 62.794 61.300 -0.017 0.000 1.392 131 I CB -1.231 36.913 38.000 0.241 0.000 1.065 131 I HN 0.270 nan 8.210 nan 0.000 0.418 132 Y N 2.312 122.375 120.300 -0.395 0.000 2.114 132 Y HA -0.300 4.249 4.550 -0.001 0.000 0.282 132 Y C 2.729 178.362 175.900 -0.446 0.000 1.165 132 Y CA 2.012 59.712 58.100 -0.667 0.000 1.148 132 Y CB -0.376 37.829 38.460 -0.426 0.000 0.972 132 Y HN 0.241 nan 8.280 nan 0.000 0.504 133 Q N -0.204 119.310 119.800 -0.476 0.000 2.079 133 Q HA -0.143 4.197 4.340 -0.001 0.000 0.200 133 Q C 2.360 178.123 176.000 -0.396 0.000 0.974 133 Q CA 1.905 57.429 55.803 -0.465 0.000 0.840 133 Q CB -0.158 28.293 28.738 -0.479 0.000 0.898 133 Q HN 0.570 nan 8.270 nan 0.000 0.430 134 I N 0.634 120.996 120.570 -0.347 0.000 2.163 134 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 134 I C 2.159 178.087 176.117 -0.315 0.000 1.085 134 I CA 1.225 62.354 61.300 -0.285 0.000 1.347 134 I CB -0.294 37.571 38.000 -0.225 0.000 1.044 134 I HN 0.197 nan 8.210 nan 0.000 0.408 135 L N 0.161 121.163 121.223 -0.368 0.000 2.141 135 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 135 L C 2.754 179.398 176.870 -0.377 0.000 1.094 135 L CA 1.043 55.672 54.840 -0.351 0.000 0.763 135 L CB -0.509 41.323 42.059 -0.379 0.000 0.908 135 L HN 0.221 nan 8.230 nan 0.000 0.437 136 R N 0.257 120.460 120.500 -0.495 0.000 2.066 136 R HA -0.124 4.216 4.340 -0.001 0.000 0.232 136 R C 2.291 178.418 176.300 -0.289 0.000 1.131 136 R CA 1.445 57.319 56.100 -0.378 0.000 0.955 136 R CB -0.475 29.542 30.300 -0.472 0.000 0.851 136 R HN 0.347 nan 8.270 nan 0.000 0.432 137 G N 1.047 109.649 108.800 -0.329 0.000 2.418 137 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 137 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 137 G C 1.464 176.149 174.900 -0.358 0.000 1.158 137 G CA 0.553 45.377 45.100 -0.458 0.000 0.771 137 G HN 0.229 nan 8.290 nan 0.000 0.545 138 L N 0.081 121.104 121.223 -0.334 0.000 2.093 138 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 138 L C 2.856 179.471 176.870 -0.424 0.000 1.085 138 L CA 1.493 56.069 54.840 -0.439 0.000 0.755 138 L CB -0.340 41.435 42.059 -0.474 0.000 0.904 138 L HN 0.284 nan 8.230 nan 0.000 0.435 139 K N -0.287 119.964 120.400 -0.249 0.000 2.063 139 K HA -0.290 4.030 4.320 -0.001 0.000 0.208 139 K C 2.248 178.820 176.600 -0.047 0.000 1.048 139 K CA 1.932 58.158 56.287 -0.101 0.000 0.928 139 K CB -0.335 32.136 32.500 -0.047 0.000 0.713 139 K HN 0.186 nan 8.250 nan 0.000 0.442 140 Y N 1.248 121.401 120.300 -0.245 0.000 2.114 140 Y HA -0.188 4.362 4.550 -0.001 0.000 0.284 140 Y C 1.889 177.721 175.900 -0.113 0.000 1.143 140 Y CA 1.858 59.836 58.100 -0.204 0.000 1.135 140 Y CB -0.151 38.015 38.460 -0.491 0.000 0.980 140 Y HN 0.008 nan 8.280 nan 0.000 0.499 141 I N -0.290 120.265 120.570 -0.026 0.000 2.163 141 I HA -0.399 3.771 4.170 -0.001 0.000 0.243 141 I C 2.250 178.393 176.117 0.043 0.000 1.085 141 I CA 2.006 63.294 61.300 -0.019 0.000 1.347 141 I CB -0.663 37.343 38.000 0.009 0.000 1.044 141 I HN 0.369 nan 8.210 nan 0.000 0.408 142 H N -0.135 118.908 119.070 -0.044 0.000 2.423 142 H HA -0.125 4.430 4.556 -0.001 0.000 0.297 142 H C 2.517 177.821 175.328 -0.040 0.000 1.075 142 H CA 1.181 57.214 56.048 -0.025 0.000 1.342 142 H CB 0.066 29.824 29.762 -0.008 0.000 1.395 142 H HN 0.406 nan 8.280 nan 0.000 0.530 143 S N 0.667 116.396 115.700 0.047 0.000 2.423 143 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 143 S C 2.139 176.719 174.600 -0.033 0.000 1.014 143 S CA 0.604 58.799 58.200 -0.009 0.000 0.965 143 S CB -0.033 63.138 63.200 -0.049 0.000 0.785 143 S HN 0.406 nan 8.310 nan 0.000 0.495 144 A N 0.961 123.739 122.820 -0.069 0.000 2.238 144 A HA 0.239 4.559 4.320 -0.001 0.000 0.208 144 A C 0.877 178.488 177.584 0.045 0.000 1.177 144 A CA 0.659 52.690 52.037 -0.010 0.000 0.804 144 A CB -0.820 18.157 19.000 -0.038 0.000 0.823 144 A HN 0.528 nan 8.150 nan 0.000 0.482 145 D N -1.492 118.933 120.400 0.042 0.000 2.746 145 D HA -0.146 4.493 4.640 -0.001 0.000 0.236 145 D C -0.505 175.836 176.300 0.067 0.000 1.129 145 D CA 0.765 54.794 54.000 0.047 0.000 0.691 145 D CB -1.721 39.104 40.800 0.042 0.000 1.077 145 D HN 0.506 nan 8.370 nan 0.000 0.432 146 I N 0.663 121.277 120.570 0.074 0.000 2.441 146 I HA 0.424 4.594 4.170 -0.001 0.000 0.295 146 I C 0.668 176.860 176.117 0.126 0.000 0.994 146 I CA -1.005 60.339 61.300 0.073 0.000 1.144 146 I CB 1.651 39.657 38.000 0.010 0.000 1.314 146 I HN -0.044 nan 8.210 nan 0.000 0.445 147 I N 4.874 125.502 120.570 0.096 0.000 2.354 147 I HA 0.189 4.359 4.170 -0.001 0.000 0.292 147 I C 1.069 177.268 176.117 0.136 0.000 0.989 147 I CA -0.572 60.805 61.300 0.128 0.000 1.188 147 I CB 1.571 39.614 38.000 0.072 0.000 1.342 147 I HN 0.710 nan 8.210 nan 0.000 0.457 148 H N 7.242 126.372 119.070 0.101 0.000 2.307 148 H HA -0.002 4.554 4.556 -0.001 0.000 0.303 148 H C 1.028 176.369 175.328 0.022 0.000 1.073 148 H CA 1.975 58.049 56.048 0.043 0.000 1.338 148 H CB 0.474 30.253 29.762 0.028 0.000 1.389 148 H HN 0.643 nan 8.280 nan 0.000 0.503 149 R N -0.953 119.698 120.500 0.252 0.000 3.749 149 R HA -0.176 4.164 4.340 -0.001 0.000 0.476 149 R C -0.392 176.007 176.300 0.165 0.000 0.814 149 R CA 1.285 57.458 56.100 0.121 0.000 1.494 149 R CB -1.527 28.784 30.300 0.018 0.000 2.164 149 R HN 0.331 nan 8.270 nan 0.000 0.473 150 D N 0.424 121.053 120.400 0.381 0.000 2.992 150 D HA 0.267 4.907 4.640 -0.001 0.000 0.372 150 D C -0.624 175.756 176.300 0.134 0.000 1.374 150 D CA -0.182 53.960 54.000 0.237 0.000 0.769 150 D CB 0.340 41.243 40.800 0.171 0.000 1.215 150 D HN 0.090 nan 8.370 nan 0.000 0.473 151 L N 1.829 123.005 121.223 -0.078 0.000 2.410 151 L HA 0.289 4.629 4.340 -0.001 0.000 0.273 151 L C 0.534 177.313 176.870 -0.151 0.000 1.152 151 L CA 0.469 55.132 54.840 -0.294 0.000 0.855 151 L CB 0.437 42.313 42.059 -0.304 0.000 1.129 151 L HN 0.142 nan 8.230 nan 0.000 0.463 152 K N 2.162 122.405 120.400 -0.263 0.000 2.607 152 K HA 0.386 4.705 4.320 -0.001 0.000 0.287 152 K C -2.813 173.531 176.600 -0.426 0.000 0.996 152 K CA -1.518 54.473 56.287 -0.494 0.000 0.876 152 K CB 1.246 33.545 32.500 -0.336 0.000 1.496 152 K HN -0.073 nan 8.250 nan 0.000 0.415 153 P HA -0.250 nan 4.420 nan 0.000 0.216 153 P C 1.213 178.418 177.300 -0.158 0.000 1.150 153 P CA 2.048 64.989 63.100 -0.265 0.000 0.843 153 P CB 0.088 31.667 31.700 -0.202 0.000 0.787 154 S N -2.391 113.225 115.700 -0.139 0.000 2.515 154 S HA -0.010 4.460 4.470 -0.001 0.000 0.231 154 S C 1.483 176.044 174.600 -0.064 0.000 0.987 154 S CA 0.638 58.792 58.200 -0.077 0.000 0.936 154 S CB -0.886 62.281 63.200 -0.055 0.000 0.766 154 S HN 0.045 nan 8.310 nan 0.000 0.528 155 N N 1.205 119.852 118.700 -0.087 0.000 2.276 155 N HA 0.365 5.104 4.740 -0.001 0.000 0.212 155 N C -0.956 174.504 175.510 -0.084 0.000 1.127 155 N CA 0.123 53.139 53.050 -0.056 0.000 0.834 155 N CB 0.235 38.706 38.487 -0.027 0.000 1.014 155 N HN 0.482 nan 8.380 nan 0.000 0.491 156 L N 0.638 121.802 121.223 -0.098 0.000 2.372 156 L HA 0.601 4.940 4.340 -0.001 0.000 0.273 156 L C -0.311 176.515 176.870 -0.074 0.000 0.989 156 L CA -0.794 53.984 54.840 -0.104 0.000 0.841 156 L CB 1.760 43.739 42.059 -0.134 0.000 1.225 156 L HN -0.131 nan 8.230 nan 0.000 0.414 157 A N 3.528 126.311 122.820 -0.061 0.000 2.312 157 A HA 0.874 5.194 4.320 -0.001 0.000 0.326 157 A C -0.352 177.200 177.584 -0.053 0.000 1.172 157 A CA -0.527 51.485 52.037 -0.042 0.000 0.821 157 A CB 1.463 20.449 19.000 -0.024 0.000 1.166 157 A HN 0.512 nan 8.150 nan 0.000 0.493 158 V N 0.573 120.467 119.914 -0.033 0.000 2.914 158 V HA 0.745 4.864 4.120 -0.001 0.000 0.314 158 V C -0.443 175.649 176.094 -0.004 0.000 1.084 158 V CA -1.013 61.270 62.300 -0.029 0.000 0.963 158 V CB 1.670 33.486 31.823 -0.012 0.000 1.025 158 V HN 1.069 nan 8.190 nan 0.000 0.432 159 N N 0.893 119.593 118.700 0.000 0.000 2.643 159 N HA 0.311 5.050 4.740 -0.001 0.000 0.305 159 N C 0.583 176.118 175.510 0.042 0.000 1.283 159 N CA -0.211 52.847 53.050 0.015 0.000 0.946 159 N CB 0.964 39.448 38.487 -0.005 0.000 1.149 159 N HN 0.871 nan 8.380 nan 0.000 0.600 160 E N -1.668 118.556 120.200 0.041 0.000 2.482 160 E HA -0.049 4.300 4.350 -0.001 0.000 0.196 160 E C -0.271 176.367 176.600 0.064 0.000 1.047 160 E CA 0.575 57.004 56.400 0.049 0.000 0.869 160 E CB -0.061 29.661 29.700 0.036 0.000 0.836 160 E HN 0.451 nan 8.360 nan 0.000 0.520 161 D N -0.581 119.863 120.400 0.074 0.000 2.368 161 D HA 0.059 4.698 4.640 -0.001 0.000 0.218 161 D C -0.021 176.395 176.300 0.194 0.000 1.112 161 D CA 0.134 54.196 54.000 0.104 0.000 0.834 161 D CB 0.203 41.052 40.800 0.081 0.000 0.953 161 D HN 0.199 nan 8.370 nan 0.000 0.505 162 C N 1.498 120.909 119.300 0.185 0.000 4.397 162 C HA -0.178 4.282 4.460 -0.001 0.000 0.291 162 C C 0.594 175.661 174.990 0.129 0.000 1.408 162 C CA -0.078 59.080 59.018 0.234 0.000 1.971 162 C CB -2.630 25.405 27.740 0.492 0.000 1.258 162 C HN 0.368 nan 8.230 nan 0.000 0.795 163 E N -0.104 120.138 120.200 0.070 0.000 2.316 163 E HA 0.486 4.835 4.350 -0.001 0.000 0.275 163 E C -0.005 176.528 176.600 -0.113 0.000 1.029 163 E CA -0.053 56.322 56.400 -0.041 0.000 0.871 163 E CB 0.914 30.608 29.700 -0.009 0.000 1.022 163 E HN 0.587 nan 8.360 nan 0.000 0.418 164 L N 3.097 124.204 121.223 -0.194 0.000 2.334 164 L HA 0.470 4.810 4.340 -0.001 0.000 0.276 164 L C -1.050 175.733 176.870 -0.145 0.000 1.014 164 L CA -0.572 54.159 54.840 -0.182 0.000 0.815 164 L CB 0.911 42.814 42.059 -0.260 0.000 1.268 164 L HN 0.392 nan 8.230 nan 0.000 0.428 165 K N 5.725 126.058 120.400 -0.111 0.000 2.443 165 K HA 0.480 4.799 4.320 -0.001 0.000 0.252 165 K C -1.224 175.331 176.600 -0.075 0.000 0.933 165 K CA -0.641 55.598 56.287 -0.081 0.000 0.792 165 K CB 2.448 34.917 32.500 -0.052 0.000 1.185 165 K HN 0.530 nan 8.250 nan 0.000 0.425 166 I N 4.578 125.104 120.570 -0.074 0.000 2.471 166 I HA 0.121 4.290 4.170 -0.001 0.000 0.286 166 I C -0.014 176.107 176.117 0.006 0.000 1.079 166 I CA -0.325 60.938 61.300 -0.061 0.000 1.398 166 I CB 0.316 38.272 38.000 -0.073 0.000 1.403 166 I HN 0.291 nan 8.210 nan 0.000 0.530 167 L N 5.145 126.386 121.223 0.029 0.000 2.344 167 L HA 0.426 4.765 4.340 -0.001 0.000 0.272 167 L C 0.294 177.243 176.870 0.132 0.000 1.035 167 L CA -0.949 53.925 54.840 0.056 0.000 0.807 167 L CB 0.784 42.858 42.059 0.024 0.000 1.237 167 L HN 0.482 nan 8.230 nan 0.000 0.442 184 A N 3.308 126.089 122.820 -0.065 0.000 2.451 184 A HA 0.649 4.969 4.320 -0.001 0.000 0.266 184 A C 0.584 178.114 177.584 -0.090 0.000 1.119 184 A CA 0.589 52.588 52.037 -0.063 0.000 0.786 184 A CB 0.091 19.072 19.000 -0.032 0.000 1.061 184 A HN 1.339 nan 8.150 nan 0.000 0.503 185 T N 1.641 116.111 114.554 -0.139 0.000 2.918 185 T HA 0.211 4.560 4.350 -0.001 0.000 0.302 185 T C 1.377 176.024 174.700 -0.087 0.000 1.045 185 T CA 0.124 62.067 62.100 -0.261 0.000 1.114 185 T CB 0.336 68.884 68.868 -0.533 0.000 0.965 185 T HN 0.669 nan 8.240 nan 0.000 0.540 186 R N 1.572 122.012 120.500 -0.099 0.000 2.362 186 R HA 0.103 4.442 4.340 -0.001 0.000 0.227 186 R C 1.243 177.649 176.300 0.176 0.000 0.905 186 R CA -0.111 56.019 56.100 0.050 0.000 1.067 186 R CB 0.268 30.590 30.300 0.037 0.000 1.078 186 R HN 0.638 nan 8.270 nan 0.000 0.516 187 W N -0.325 120.953 121.300 -0.037 0.000 2.421 187 W HA -0.111 4.549 4.660 -0.001 0.000 0.270 187 W C 0.726 177.022 176.519 -0.373 0.000 1.233 187 W CA 0.772 57.965 57.345 -0.253 0.000 1.226 187 W CB -0.419 28.753 29.460 -0.480 0.000 1.121 187 W HN 0.155 nan 8.180 nan 0.000 0.579 188 Y N -1.089 119.430 120.300 0.365 0.000 2.481 188 Y HA 0.277 4.827 4.550 -0.001 0.000 0.247 188 Y C 1.137 177.246 175.900 0.347 0.000 1.151 188 Y CA -0.537 57.753 58.100 0.316 0.000 1.238 188 Y CB -0.224 38.352 38.460 0.192 0.000 1.179 188 Y HN -0.403 nan 8.280 nan 0.000 0.524 189 R N 1.439 122.136 120.500 0.328 0.000 2.340 189 R HA 0.538 4.878 4.340 -0.001 0.000 0.300 189 R C 0.232 176.539 176.300 0.011 0.000 1.069 189 R CA -0.386 55.814 56.100 0.168 0.000 0.984 189 R CB 0.918 31.253 30.300 0.059 0.000 1.003 189 R HN 0.163 nan 8.270 nan 0.000 0.459 190 A N 5.341 128.058 122.820 -0.172 0.000 2.498 190 A HA 0.119 4.438 4.320 -0.001 0.000 0.239 190 A C -1.310 175.892 177.584 -0.637 0.000 1.068 190 A CA -1.087 50.515 52.037 -0.725 0.000 0.766 190 A CB 0.031 18.788 19.000 -0.404 0.000 1.003 190 A HN 0.543 nan 8.150 nan 0.000 0.497 191 P HA -0.215 nan 4.420 nan 0.000 0.218 191 P C 1.077 178.247 177.300 -0.217 0.000 1.148 191 P CA 1.628 64.436 63.100 -0.486 0.000 0.822 191 P CB 0.055 31.429 31.700 -0.543 0.000 0.784 192 E N 0.504 120.567 120.200 -0.227 0.000 2.204 192 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 192 E C 2.083 178.839 176.600 0.260 0.000 0.989 192 E CA 0.877 57.300 56.400 0.039 0.000 0.824 192 E CB -1.129 28.425 29.700 -0.244 0.000 0.756 192 E HN 0.306 nan 8.360 nan 0.000 0.477 193 I N 0.732 121.283 120.570 -0.032 0.000 2.353 193 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 193 I C 2.645 178.810 176.117 0.080 0.000 1.119 193 I CA 1.011 62.246 61.300 -0.108 0.000 1.417 193 I CB -0.270 37.510 38.000 -0.367 0.000 1.078 193 I HN 0.018 nan 8.210 nan 0.000 0.421 194 M N 0.032 119.657 119.600 0.041 0.000 2.619 194 M HA -0.023 4.457 4.480 -0.001 0.000 0.251 194 M C 1.474 177.930 176.300 0.259 0.000 1.106 194 M CA 1.042 56.427 55.300 0.141 0.000 1.086 194 M CB 0.107 32.637 32.600 -0.116 0.000 1.465 194 M HN 0.259 nan 8.290 nan 0.000 0.506 195 L N -0.612 120.746 121.223 0.225 0.000 2.640 195 L HA 0.155 4.495 4.340 -0.001 0.000 0.230 195 L C 0.360 177.348 176.870 0.197 0.000 1.123 195 L CA -0.245 54.726 54.840 0.219 0.000 0.900 195 L CB -0.223 42.003 42.059 0.278 0.000 1.146 195 L HN 0.338 nan 8.230 nan 0.000 0.484 196 N N -0.519 118.332 118.700 0.252 0.000 2.758 196 N HA -0.267 4.473 4.740 -0.001 0.000 0.248 196 N C 0.723 176.353 175.510 0.201 0.000 1.076 196 N CA 0.364 53.546 53.050 0.219 0.000 0.696 196 N CB -1.144 37.392 38.487 0.082 0.000 0.979 196 N HN 0.489 nan 8.380 nan 0.000 0.550 197 W N 0.108 121.475 121.300 0.112 0.000 2.388 197 W HA 0.012 4.672 4.660 -0.001 0.000 0.294 197 W C 1.208 177.593 176.519 -0.224 0.000 1.212 197 W CA 1.617 58.952 57.345 -0.017 0.000 1.271 197 W CB -0.217 29.279 29.460 0.060 0.000 1.126 197 W HN 0.412 nan 8.180 nan 0.000 0.535 198 M N -2.109 117.292 119.600 -0.332 0.000 7.319 198 M HA -0.362 4.118 4.480 -0.001 0.000 0.222 198 M C 0.306 176.278 176.300 -0.546 0.000 0.480 198 M CA 2.341 57.178 55.300 -0.771 0.000 1.311 198 M CB -1.341 31.031 32.600 -0.380 0.000 0.421 198 M HN 0.368 nan 8.290 nan 0.000 0.216 199 H N -2.384 116.459 119.070 -0.378 0.000 2.626 199 H HA -0.180 4.375 4.556 -0.001 0.000 0.317 199 H C -1.093 174.131 175.328 -0.174 0.000 1.140 199 H CA 0.977 56.920 56.048 -0.175 0.000 1.134 199 H CB -1.592 28.153 29.762 -0.028 0.000 1.486 199 H HN 0.382 nan 8.280 nan 0.000 0.417 200 Y N 0.809 121.163 120.300 0.089 0.000 2.497 200 Y HA -0.032 4.517 4.550 -0.001 0.000 0.334 200 Y C 1.542 177.438 175.900 -0.007 0.000 1.199 200 Y CA 0.009 58.120 58.100 0.017 0.000 1.425 200 Y CB 0.387 38.851 38.460 0.007 0.000 1.291 200 Y HN 0.463 nan 8.280 nan 0.000 0.562 201 N N 2.561 121.339 118.700 0.130 0.000 2.476 201 N HA -0.002 4.738 4.740 -0.001 0.000 0.275 201 N C 0.626 176.129 175.510 -0.012 0.000 1.190 201 N CA -0.465 52.604 53.050 0.031 0.000 0.977 201 N CB 1.197 39.679 38.487 -0.008 0.000 1.200 201 N HN 0.892 nan 8.380 nan 0.000 0.515 202 Q N 0.032 119.758 119.800 -0.124 0.000 2.297 202 Q HA -0.142 4.197 4.340 -0.001 0.000 0.208 202 Q C 1.073 176.969 176.000 -0.174 0.000 0.981 202 Q CA 1.997 57.602 55.803 -0.331 0.000 0.876 202 Q CB -0.780 27.477 28.738 -0.802 0.000 0.921 202 Q HN 0.803 nan 8.270 nan 0.000 0.446 203 T N -1.100 113.428 114.554 -0.042 0.000 3.163 203 T HA 0.034 4.383 4.350 -0.001 0.000 0.260 203 T C 1.788 176.552 174.700 0.107 0.000 1.156 203 T CA 0.577 62.718 62.100 0.068 0.000 1.072 203 T CB -0.381 68.529 68.868 0.071 0.000 0.937 203 T HN 0.353 nan 8.240 nan 0.000 0.528 204 V N 0.059 120.010 119.914 0.063 0.000 2.392 204 V HA -0.189 3.931 4.120 -0.001 0.000 0.249 204 V C 2.064 178.254 176.094 0.160 0.000 1.059 204 V CA 1.991 64.330 62.300 0.065 0.000 1.051 204 V CB -0.756 31.034 31.823 -0.055 0.000 0.658 204 V HN 0.289 nan 8.190 nan 0.000 0.455 205 D N 0.486 120.991 120.400 0.176 0.000 2.178 205 D HA -0.040 4.600 4.640 -0.001 0.000 0.202 205 D C 2.212 178.615 176.300 0.173 0.000 0.974 205 D CA 1.353 55.468 54.000 0.192 0.000 0.841 205 D CB -0.099 40.868 40.800 0.278 0.000 0.953 205 D HN 0.432 nan 8.370 nan 0.000 0.478 206 I N 0.473 121.162 120.570 0.198 0.000 2.315 206 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 206 I C 2.350 178.569 176.117 0.171 0.000 1.117 206 I CA 0.616 62.008 61.300 0.153 0.000 1.404 206 I CB -0.954 37.135 38.000 0.148 0.000 1.071 206 I HN 0.267 nan 8.210 nan 0.000 0.419 207 W N 2.287 123.625 121.300 0.065 0.000 2.335 207 W HA -0.259 4.401 4.660 -0.001 0.000 0.311 207 W C 2.549 179.137 176.519 0.115 0.000 1.213 207 W CA 2.052 59.448 57.345 0.085 0.000 1.274 207 W CB -0.363 29.134 29.460 0.062 0.000 1.148 207 W HN 0.114 nan 8.180 nan 0.000 0.498 208 S N 0.858 116.752 115.700 0.323 0.000 2.370 208 S HA -0.209 4.260 4.470 -0.001 0.000 0.226 208 S C 1.852 176.512 174.600 0.100 0.000 1.033 208 S CA 1.849 60.193 58.200 0.240 0.000 1.011 208 S CB -0.928 62.392 63.200 0.199 0.000 0.852 208 S HN 0.147 nan 8.310 nan 0.000 0.457 209 V N 1.898 121.834 119.914 0.036 0.000 2.332 209 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 209 V C 2.654 178.722 176.094 -0.043 0.000 1.055 209 V CA 1.913 64.203 62.300 -0.016 0.000 1.038 209 V CB -1.626 30.182 31.823 -0.025 0.000 0.651 209 V HN 0.598 nan 8.190 nan 0.000 0.450 210 G N -1.045 107.701 108.800 -0.091 0.000 2.446 210 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 210 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 210 G C 1.737 176.525 174.900 -0.187 0.000 1.168 210 G CA 1.384 46.376 45.100 -0.181 0.000 0.771 210 G HN 0.543 nan 8.290 nan 0.000 0.551 211 C N 0.256 119.461 119.300 -0.157 0.000 2.429 211 C HA 0.055 4.515 4.460 -0.001 0.000 0.277 211 C C 2.851 177.897 174.990 0.094 0.000 1.262 211 C CA 0.468 59.451 59.018 -0.058 0.000 1.733 211 C CB -0.989 26.809 27.740 0.097 0.000 2.010 211 C HN 0.471 nan 8.230 nan 0.000 0.483 212 I N 0.376 121.031 120.570 0.142 0.000 2.163 212 I HA -0.270 3.900 4.170 -0.001 0.000 0.240 212 I C 2.668 178.800 176.117 0.024 0.000 1.081 212 I CA 1.731 63.092 61.300 0.102 0.000 1.353 212 I CB -0.488 37.507 38.000 -0.009 0.000 1.054 212 I HN 0.341 nan 8.210 nan 0.000 0.407 213 M N 0.862 120.447 119.600 -0.025 0.000 2.080 213 M HA -0.260 4.220 4.480 -0.001 0.000 0.260 213 M C 2.423 178.668 176.300 -0.092 0.000 1.068 213 M CA 2.338 57.607 55.300 -0.052 0.000 1.109 213 M CB -0.170 32.380 32.600 -0.084 0.000 1.342 213 M HN 0.276 nan 8.290 nan 0.000 0.405 214 A N -0.027 122.709 122.820 -0.140 0.000 1.908 214 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 214 A C 1.959 179.545 177.584 0.004 0.000 1.181 214 A CA 2.215 54.184 52.037 -0.115 0.000 0.627 214 A CB -1.012 17.937 19.000 -0.085 0.000 0.818 214 A HN 0.755 nan 8.150 nan 0.000 0.445 215 E N -0.228 119.975 120.200 0.005 0.000 2.106 215 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 215 E C 1.895 178.521 176.600 0.043 0.000 0.984 215 E CA 0.874 57.293 56.400 0.031 0.000 0.806 215 E CB -0.204 29.553 29.700 0.095 0.000 0.750 215 E HN 0.640 nan 8.360 nan 0.000 0.458 216 L N 0.468 121.716 121.223 0.042 0.000 2.093 216 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 216 L C 2.482 179.387 176.870 0.058 0.000 1.085 216 L CA 0.730 55.602 54.840 0.053 0.000 0.755 216 L CB -0.283 41.807 42.059 0.052 0.000 0.904 216 L HN 0.259 nan 8.230 nan 0.000 0.435 217 L N -0.637 120.611 121.223 0.043 0.000 2.131 217 L HA -0.118 4.222 4.340 -0.001 0.000 0.206 217 L C 2.584 179.493 176.870 0.065 0.000 1.087 217 L CA 1.713 56.584 54.840 0.052 0.000 0.767 217 L CB -0.423 41.642 42.059 0.010 0.000 0.917 217 L HN 0.425 nan 8.230 nan 0.000 0.441 218 T N -5.069 109.523 114.554 0.063 0.000 3.014 218 T HA 0.208 4.557 4.350 -0.001 0.000 0.250 218 T C 1.478 176.186 174.700 0.013 0.000 1.060 218 T CA 0.468 62.592 62.100 0.041 0.000 1.040 218 T CB 0.655 69.537 68.868 0.024 0.000 0.971 218 T HN 0.366 nan 8.240 nan 0.000 0.497 219 G N 2.660 111.473 108.800 0.021 0.000 2.155 219 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.257 219 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.257 219 G C 0.058 174.956 174.900 -0.003 0.000 0.983 219 G CA 0.363 45.474 45.100 0.017 0.000 0.676 219 G HN 1.026 nan 8.290 nan 0.000 0.528 220 R N -0.666 119.816 120.500 -0.029 0.000 2.686 220 R HA 0.635 4.974 4.340 -0.001 0.000 0.283 220 R C -0.385 175.848 176.300 -0.112 0.000 0.978 220 R CA -0.400 55.654 56.100 -0.075 0.000 0.897 220 R CB 0.846 31.079 30.300 -0.111 0.000 1.192 220 R HN 0.019 nan 8.270 nan 0.000 0.457 221 T N 3.657 118.112 114.554 -0.166 0.000 2.908 221 T HA -0.019 4.330 4.350 -0.001 0.000 0.301 221 T C 1.251 175.733 174.700 -0.363 0.000 1.019 221 T CA -0.225 61.713 62.100 -0.270 0.000 1.152 221 T CB 0.599 69.143 68.868 -0.540 0.000 0.966 221 T HN 0.542 nan 8.240 nan 0.000 0.540 222 L N 3.034 124.014 121.223 -0.404 0.000 2.044 222 L HA 0.238 4.578 4.340 -0.001 0.000 0.205 222 L C 0.288 176.721 176.870 -0.729 0.000 1.075 222 L CA 1.745 56.207 54.840 -0.629 0.000 0.747 222 L CB -0.109 41.455 42.059 -0.825 0.000 0.903 222 L HN 0.619 nan 8.230 nan 0.000 0.435 223 F N 1.183 120.949 119.950 -0.305 0.000 2.531 223 F HA 0.403 4.929 4.527 -0.001 0.000 0.333 223 F C -2.134 173.355 175.800 -0.519 0.000 1.292 223 F CA -2.630 55.204 58.000 -0.276 0.000 1.184 223 F CB 0.240 39.180 39.000 -0.100 0.000 1.426 223 F HN 0.016 nan 8.300 nan 0.000 0.559 224 P HA 0.148 nan 4.420 nan 0.000 0.231 224 P C 0.589 177.641 177.300 -0.414 0.000 1.811 224 P CA 0.200 62.585 63.100 -1.192 0.000 1.051 224 P CB 0.404 31.490 31.700 -1.022 0.000 1.951 225 G N 1.618 110.366 108.800 -0.086 0.000 2.441 225 G HA2 0.187 4.146 3.960 -0.001 0.000 0.243 225 G HA3 0.187 4.146 3.960 -0.001 0.000 0.243 225 G C 1.208 176.281 174.900 0.289 0.000 1.281 225 G CA -0.102 45.083 45.100 0.143 0.000 0.854 225 G HN 0.353 nan 8.290 nan 0.000 0.560 226 T N -1.274 113.381 114.554 0.169 0.000 2.978 226 T HA 0.104 4.453 4.350 -0.001 0.000 0.262 226 T C 0.588 175.374 174.700 0.143 0.000 1.063 226 T CA 1.169 63.369 62.100 0.166 0.000 1.140 226 T CB -0.071 68.859 68.868 0.103 0.000 0.886 226 T HN 0.680 nan 8.240 nan 0.000 0.470 227 D N -1.494 118.979 120.400 0.121 0.000 2.759 227 D HA 0.179 4.818 4.640 -0.001 0.000 0.321 227 D C 0.699 177.065 176.300 0.110 0.000 1.267 227 D CA -0.843 53.224 54.000 0.111 0.000 0.933 227 D CB 0.089 40.945 40.800 0.093 0.000 1.431 227 D HN -0.084 nan 8.370 nan 0.000 0.504 228 H N -0.374 118.718 119.070 0.037 0.000 2.290 228 H HA -0.057 4.499 4.556 -0.001 0.000 0.298 228 H C 1.584 176.922 175.328 0.016 0.000 1.087 228 H CA 1.589 57.652 56.048 0.025 0.000 1.291 228 H CB 0.268 30.035 29.762 0.008 0.000 1.369 228 H HN 0.289 nan 8.280 nan 0.000 0.492 229 I N 0.921 121.567 120.570 0.127 0.000 2.439 229 I HA -0.200 3.969 4.170 -0.001 0.000 0.251 229 I C 2.231 178.360 176.117 0.020 0.000 1.139 229 I CA 1.215 62.551 61.300 0.061 0.000 1.438 229 I CB -0.971 37.062 38.000 0.055 0.000 1.085 229 I HN 0.270 nan 8.210 nan 0.000 0.427 230 D N 0.463 120.884 120.400 0.034 0.000 2.144 230 D HA -0.273 4.366 4.640 -0.001 0.000 0.199 230 D C 2.132 178.436 176.300 0.007 0.000 0.984 230 D CA 1.274 55.291 54.000 0.029 0.000 0.834 230 D CB 0.153 40.983 40.800 0.049 0.000 0.955 230 D HN 0.135 nan 8.370 nan 0.000 0.465 231 Q N 0.008 119.800 119.800 -0.012 0.000 2.061 231 Q HA -0.122 4.218 4.340 -0.001 0.000 0.204 231 Q C 2.182 178.114 176.000 -0.112 0.000 0.984 231 Q CA 1.509 57.286 55.803 -0.043 0.000 0.846 231 Q CB -0.453 28.240 28.738 -0.075 0.000 0.902 231 Q HN 0.423 nan 8.270 nan 0.000 0.421 232 L N 0.291 121.440 121.223 -0.123 0.000 2.046 232 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 232 L C 2.589 179.419 176.870 -0.067 0.000 1.077 232 L CA 1.788 56.559 54.840 -0.114 0.000 0.747 232 L CB -0.610 41.403 42.059 -0.077 0.000 0.896 232 L HN 0.274 nan 8.230 nan 0.000 0.432 233 K N 0.754 121.141 120.400 -0.022 0.000 2.063 233 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 233 K C 2.117 178.719 176.600 0.004 0.000 1.048 233 K CA 1.448 57.741 56.287 0.011 0.000 0.928 233 K CB -0.125 32.393 32.500 0.029 0.000 0.713 233 K HN 0.269 nan 8.250 nan 0.000 0.442 234 L N 0.727 121.946 121.223 -0.007 0.000 2.093 234 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 234 L C 2.433 179.305 176.870 0.004 0.000 1.085 234 L CA 0.910 55.779 54.840 0.048 0.000 0.755 234 L CB -0.322 41.803 42.059 0.110 0.000 0.904 234 L HN 0.233 nan 8.230 nan 0.000 0.435 235 I N -0.298 120.101 120.570 -0.286 0.000 2.202 235 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 235 I C 2.397 178.472 176.117 -0.071 0.000 1.091 235 I CA 1.265 62.258 61.300 -0.512 0.000 1.368 235 I CB -0.155 37.540 38.000 -0.507 0.000 1.058 235 I HN 0.187 nan 8.210 nan 0.000 0.410 236 L N 0.096 121.304 121.223 -0.025 0.000 2.131 236 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 236 L C 2.713 179.632 176.870 0.081 0.000 1.092 236 L CA 1.166 56.034 54.840 0.046 0.000 0.759 236 L CB -0.523 41.563 42.059 0.045 0.000 0.903 236 L HN 0.181 nan 8.230 nan 0.000 0.435 237 R N -0.364 120.183 120.500 0.079 0.000 2.091 237 R HA -0.213 4.126 4.340 -0.001 0.000 0.238 237 R C 2.194 178.565 176.300 0.118 0.000 1.136 237 R CA 1.495 57.648 56.100 0.087 0.000 0.959 237 R CB -0.409 29.934 30.300 0.072 0.000 0.856 237 R HN 0.200 nan 8.270 nan 0.000 0.437 238 L N 0.335 121.671 121.223 0.189 0.000 2.068 238 L HA -0.074 4.265 4.340 -0.001 0.000 0.204 238 L C 1.968 179.009 176.870 0.286 0.000 1.076 238 L CA 1.396 56.362 54.840 0.209 0.000 0.753 238 L CB 0.014 42.243 42.059 0.283 0.000 0.910 238 L HN 0.075 nan 8.230 nan 0.000 0.439 239 V N -2.615 117.481 119.914 0.303 0.000 3.650 239 V HA 0.582 4.702 4.120 -0.001 0.000 0.271 239 V C 1.003 177.218 176.094 0.201 0.000 1.281 239 V CA 0.127 62.621 62.300 0.322 0.000 1.120 239 V CB -1.187 30.864 31.823 0.380 0.000 0.856 239 V HN 0.635 nan 8.190 nan 0.000 0.443 240 G N 1.166 110.060 108.800 0.157 0.000 2.756 240 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.678 240 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.678 240 G C -0.175 174.779 174.900 0.090 0.000 1.349 240 G CA -0.214 44.950 45.100 0.108 0.000 0.847 240 G HN 1.362 nan 8.290 nan 0.000 0.548 241 T N -0.298 114.297 114.554 0.069 0.000 2.868 241 T HA 0.600 4.950 4.350 -0.001 0.000 0.292 241 T C -2.054 172.682 174.700 0.061 0.000 1.028 241 T CA -0.708 61.429 62.100 0.062 0.000 1.059 241 T CB 1.192 70.087 68.868 0.044 0.000 0.991 241 T HN 0.565 nan 8.240 nan 0.000 0.531 242 P HA 0.261 nan 4.420 nan 0.000 0.264 242 P C 0.637 177.967 177.300 0.051 0.000 1.183 242 P CA 0.040 63.177 63.100 0.062 0.000 0.763 242 P CB 0.045 31.792 31.700 0.078 0.000 0.807 243 G N 1.400 110.227 108.800 0.046 0.000 2.621 243 G HA2 0.353 4.312 3.960 -0.001 0.000 0.271 243 G HA3 0.353 4.312 3.960 -0.001 0.000 0.271 243 G C 1.075 175.996 174.900 0.036 0.000 1.236 243 G CA -0.009 45.113 45.100 0.037 0.000 0.958 243 G HN 0.478 nan 8.290 nan 0.000 0.512 244 A N -0.968 121.869 122.820 0.029 0.000 1.930 244 A HA -0.022 4.297 4.320 -0.001 0.000 0.217 244 A C 2.064 179.666 177.584 0.031 0.000 1.175 244 A CA 2.048 54.102 52.037 0.028 0.000 0.627 244 A CB -0.520 18.493 19.000 0.021 0.000 0.815 244 A HN 0.780 nan 8.150 nan 0.000 0.443 245 E N -0.570 119.647 120.200 0.028 0.000 2.077 245 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 245 E C 1.854 178.475 176.600 0.036 0.000 0.989 245 E CA 1.337 57.754 56.400 0.027 0.000 0.800 245 E CB -0.189 29.524 29.700 0.022 0.000 0.746 245 E HN 0.439 nan 8.360 nan 0.000 0.452 246 L N 0.707 121.955 121.223 0.041 0.000 2.072 246 L HA -0.056 4.284 4.340 -0.001 0.000 0.205 246 L C 2.056 178.975 176.870 0.081 0.000 1.079 246 L CA 1.452 56.324 54.840 0.054 0.000 0.752 246 L CB -0.439 41.648 42.059 0.047 0.000 0.906 246 L HN 0.240 nan 8.230 nan 0.000 0.436 247 L N -0.501 120.765 121.223 0.072 0.000 2.187 247 L HA -0.232 4.107 4.340 -0.001 0.000 0.213 247 L C 2.396 179.307 176.870 0.068 0.000 1.100 247 L CA 1.285 56.171 54.840 0.076 0.000 0.765 247 L CB -0.479 41.613 42.059 0.055 0.000 0.904 247 L HN 0.263 nan 8.230 nan 0.000 0.437 248 K N -0.108 120.325 120.400 0.055 0.000 2.362 248 K HA -0.123 4.196 4.320 -0.001 0.000 0.200 248 K C 1.423 178.058 176.600 0.058 0.000 1.046 248 K CA 0.856 57.170 56.287 0.046 0.000 0.952 248 K CB 0.064 32.585 32.500 0.035 0.000 0.753 248 K HN 0.267 nan 8.250 nan 0.000 0.466 249 K N 0.408 120.861 120.400 0.087 0.000 2.373 249 K HA 0.202 4.521 4.320 -0.001 0.000 0.202 249 K C -0.158 176.551 176.600 0.180 0.000 1.025 249 K CA -0.029 56.326 56.287 0.113 0.000 1.115 249 K CB 0.604 33.168 32.500 0.107 0.000 0.858 249 K HN 0.053 nan 8.250 nan 0.000 0.525 250 I N 2.202 122.861 120.570 0.148 0.000 2.291 250 I HA -0.036 4.133 4.170 -0.001 0.000 0.292 250 I C 1.392 177.513 176.117 0.007 0.000 1.064 250 I CA -0.143 61.227 61.300 0.117 0.000 1.269 250 I CB 1.387 39.454 38.000 0.112 0.000 1.418 250 I HN 0.094 nan 8.210 nan 0.000 0.485 251 S N 2.540 118.213 115.700 -0.046 0.000 2.461 251 S HA -0.047 4.422 4.470 -0.001 0.000 0.228 251 S C 1.131 175.672 174.600 -0.098 0.000 1.005 251 S CA -0.097 58.066 58.200 -0.062 0.000 0.942 251 S CB 0.045 63.207 63.200 -0.064 0.000 0.776 251 S HN 0.559 nan 8.310 nan 0.000 0.514 252 S N 1.763 117.363 115.700 -0.166 0.000 2.488 252 S HA 0.123 4.592 4.470 -0.001 0.000 0.278 252 S C 1.013 175.559 174.600 -0.090 0.000 1.259 252 S CA -0.460 57.644 58.200 -0.160 0.000 1.061 252 S CB 0.628 63.675 63.200 -0.255 0.000 0.910 252 S HN 0.588 nan 8.310 nan 0.000 0.491 253 E N 3.850 124.013 120.200 -0.062 0.000 2.106 253 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 253 E C 1.800 178.388 176.600 -0.019 0.000 0.984 253 E CA 1.609 57.990 56.400 -0.032 0.000 0.806 253 E CB -0.199 29.486 29.700 -0.026 0.000 0.750 253 E HN 0.827 nan 8.360 nan 0.000 0.458 254 S N 0.520 116.201 115.700 -0.031 0.000 2.371 254 S HA 0.001 4.471 4.470 -0.001 0.000 0.224 254 S C 2.288 176.898 174.600 0.016 0.000 1.029 254 S CA 0.838 59.033 58.200 -0.008 0.000 0.978 254 S CB -0.278 62.904 63.200 -0.030 0.000 0.833 254 S HN 0.372 nan 8.310 nan 0.000 0.466 255 A N 2.866 125.670 122.820 -0.028 0.000 1.883 255 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 255 A C 2.366 179.992 177.584 0.071 0.000 1.186 255 A CA 1.779 53.818 52.037 0.004 0.000 0.624 255 A CB -0.917 18.029 19.000 -0.090 0.000 0.822 255 A HN 0.609 nan 8.150 nan 0.000 0.444 256 R N -0.340 120.179 120.500 0.032 0.000 2.080 256 R HA -0.171 4.168 4.340 -0.001 0.000 0.236 256 R C 1.729 178.062 176.300 0.055 0.000 1.137 256 R CA 1.878 58.005 56.100 0.045 0.000 0.943 256 R CB -0.398 29.914 30.300 0.020 0.000 0.846 256 R HN 0.554 nan 8.270 nan 0.000 0.431 257 N N -0.140 118.591 118.700 0.051 0.000 2.244 257 N HA -0.198 4.541 4.740 -0.001 0.000 0.183 257 N C 1.509 177.055 175.510 0.060 0.000 1.016 257 N CA 1.099 54.175 53.050 0.043 0.000 0.866 257 N CB -0.429 38.080 38.487 0.036 0.000 0.980 257 N HN 0.360 nan 8.380 nan 0.000 0.430 258 Y N 1.521 121.819 120.300 -0.002 0.000 2.200 258 Y HA 0.002 4.551 4.550 -0.001 0.000 0.290 258 Y C 2.173 178.079 175.900 0.011 0.000 1.137 258 Y CA 1.145 59.248 58.100 0.004 0.000 1.163 258 Y CB -0.218 38.244 38.460 0.003 0.000 0.988 258 Y HN -0.088 nan 8.280 nan 0.000 0.518 259 I N 0.295 120.935 120.570 0.117 0.000 2.252 259 I HA -0.335 3.835 4.170 -0.001 0.000 0.245 259 I C 2.283 178.370 176.117 -0.049 0.000 1.102 259 I CA 1.442 62.775 61.300 0.055 0.000 1.385 259 I CB -0.500 37.571 38.000 0.118 0.000 1.064 259 I HN 0.321 nan 8.210 nan 0.000 0.414 260 Q N 0.331 120.111 119.800 -0.033 0.000 2.234 260 Q HA -0.184 4.155 4.340 -0.001 0.000 0.206 260 Q C 2.271 178.223 176.000 -0.081 0.000 0.980 260 Q CA 1.913 57.693 55.803 -0.038 0.000 0.869 260 Q CB -0.352 28.375 28.738 -0.018 0.000 0.912 260 Q HN 0.627 nan 8.270 nan 0.000 0.436 261 S N -0.209 115.400 115.700 -0.152 0.000 2.527 261 S HA 0.077 4.547 4.470 -0.001 0.000 0.222 261 S C 0.955 175.431 174.600 -0.206 0.000 0.985 261 S CA -0.230 57.862 58.200 -0.179 0.000 0.921 261 S CB -0.168 62.900 63.200 -0.219 0.000 0.772 261 S HN 0.139 nan 8.310 nan 0.000 0.529 262 L N 2.783 123.868 121.223 -0.229 0.000 2.439 262 L HA 0.252 4.591 4.340 -0.001 0.000 0.269 262 L C 1.042 177.863 176.870 -0.081 0.000 1.179 262 L CA -0.319 54.423 54.840 -0.164 0.000 0.828 262 L CB 0.566 42.553 42.059 -0.120 0.000 1.106 262 L HN 0.256 nan 8.230 nan 0.000 0.467 263 T N 0.481 115.003 114.554 -0.053 0.000 2.870 263 T HA 0.099 4.449 4.350 -0.001 0.000 0.300 263 T C -0.048 174.645 174.700 -0.012 0.000 0.989 263 T CA -0.725 61.358 62.100 -0.028 0.000 1.139 263 T CB 0.944 69.801 68.868 -0.018 0.000 0.920 263 T HN 0.504 nan 8.240 nan 0.000 0.537 264 Q N 3.450 123.247 119.800 -0.006 0.000 2.262 264 Q HA 0.269 4.608 4.340 -0.001 0.000 0.272 264 Q C -0.533 175.476 176.000 0.015 0.000 1.076 264 Q CA 0.401 56.208 55.803 0.006 0.000 0.905 264 Q CB 0.288 29.029 28.738 0.006 0.000 1.182 264 Q HN 0.628 nan 8.270 nan 0.000 0.390 265 M N 5.903 125.518 119.600 0.025 0.000 2.383 265 M HA 0.496 4.976 4.480 -0.001 0.000 0.325 265 M C -2.314 174.012 176.300 0.043 0.000 1.092 265 M CA -2.479 52.841 55.300 0.033 0.000 0.961 265 M CB 1.422 34.045 32.600 0.038 0.000 1.672 265 M HN 0.503 nan 8.290 nan 0.000 0.438 266 P HA 0.260 nan 4.420 nan 0.000 0.279 266 P C -0.872 176.473 177.300 0.075 0.000 1.252 266 P CA -0.587 62.544 63.100 0.051 0.000 0.811 266 P CB 0.860 32.584 31.700 0.041 0.000 1.035 267 K N 2.747 123.199 120.400 0.086 0.000 2.489 267 K HA 0.085 4.404 4.320 -0.001 0.000 0.278 267 K C 0.224 176.912 176.600 0.146 0.000 1.000 267 K CA -0.025 56.342 56.287 0.133 0.000 1.012 267 K CB 0.011 32.573 32.500 0.104 0.000 0.903 267 K HN 0.370 nan 8.250 nan 0.000 0.485 268 M N 2.936 122.657 119.600 0.203 0.000 2.207 268 M HA -0.024 4.455 4.480 -0.001 0.000 0.311 268 M C 0.555 177.009 176.300 0.257 0.000 1.127 268 M CA 0.230 55.635 55.300 0.174 0.000 1.181 268 M CB 0.357 33.027 32.600 0.116 0.000 1.409 268 M HN 0.698 nan 8.290 nan 0.000 0.461 269 N N 0.534 119.342 118.700 0.180 0.000 2.415 269 N HA 0.101 4.841 4.740 -0.001 0.000 0.246 269 N C 0.070 175.759 175.510 0.299 0.000 1.078 269 N CA -0.356 52.813 53.050 0.198 0.000 0.942 269 N CB 0.500 39.050 38.487 0.104 0.000 1.140 269 N HN 0.433 nan 8.380 nan 0.000 0.501 270 F N 2.737 122.735 119.950 0.079 0.000 2.202 270 F HA -0.125 4.401 4.527 -0.001 0.000 0.301 270 F C 2.423 178.337 175.800 0.190 0.000 1.082 270 F CA 0.759 58.870 58.000 0.186 0.000 1.313 270 F CB -0.866 38.277 39.000 0.237 0.000 1.024 270 F HN 0.628 nan 8.300 nan 0.000 0.495 271 A N 0.254 123.247 122.820 0.288 0.000 1.940 271 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 271 A C 1.664 179.313 177.584 0.107 0.000 1.176 271 A CA 1.853 53.993 52.037 0.171 0.000 0.631 271 A CB -0.731 18.333 19.000 0.106 0.000 0.814 271 A HN 0.400 nan 8.150 nan 0.000 0.446 272 N N -0.389 118.354 118.700 0.071 0.000 2.327 272 N HA 0.201 4.941 4.740 -0.001 0.000 0.231 272 N C 0.547 176.009 175.510 -0.080 0.000 1.130 272 N CA 0.429 53.481 53.050 0.003 0.000 0.845 272 N CB 1.044 39.534 38.487 0.005 0.000 1.073 272 N HN 0.317 nan 8.380 nan 0.000 0.496 273 V N -0.934 118.885 119.914 -0.158 0.000 3.250 273 V HA 0.227 4.347 4.120 -0.001 0.000 0.240 273 V C -0.006 175.675 176.094 -0.688 0.000 1.275 273 V CA 0.423 62.437 62.300 -0.476 0.000 1.206 273 V CB 0.100 31.493 31.823 -0.716 0.000 0.976 273 V HN 0.014 nan 8.190 nan 0.000 0.467 274 F N 1.472 121.359 119.950 -0.104 0.000 2.578 274 F HA 0.473 5.000 4.527 -0.001 0.000 0.314 274 F C 0.328 176.099 175.800 -0.049 0.000 1.225 274 F CA -0.792 57.152 58.000 -0.093 0.000 1.215 274 F CB -0.009 38.931 39.000 -0.099 0.000 1.448 274 F HN -0.088 nan 8.300 nan 0.000 0.548 275 I N 1.919 122.502 120.570 0.022 0.000 2.821 275 I HA 0.000 4.170 4.170 -0.001 0.000 0.294 275 I C 1.437 177.580 176.117 0.043 0.000 1.210 275 I CA 0.957 62.271 61.300 0.024 0.000 1.430 275 I CB -0.439 37.552 38.000 -0.016 0.000 1.356 275 I HN 0.788 nan 8.210 nan 0.000 0.563 276 G N 4.719 113.547 108.800 0.047 0.000 2.195 276 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.246 276 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.246 276 G C 0.462 175.395 174.900 0.054 0.000 0.984 276 G CA 0.093 45.218 45.100 0.043 0.000 0.633 276 G HN 1.026 nan 8.290 nan 0.000 0.525 277 A N 0.087 122.950 122.820 0.071 0.000 2.340 277 A HA 0.615 4.935 4.320 -0.001 0.000 0.268 277 A C 0.659 178.270 177.584 0.045 0.000 1.100 277 A CA 0.290 52.364 52.037 0.061 0.000 0.803 277 A CB 0.334 19.371 19.000 0.063 0.000 1.043 277 A HN 0.822 nan 8.150 nan 0.000 0.488 278 N N 1.767 120.497 118.700 0.049 0.000 2.301 278 N HA -0.014 4.725 4.740 -0.001 0.000 0.267 278 N C -1.788 173.731 175.510 0.015 0.000 1.304 278 N CA -1.083 52.004 53.050 0.061 0.000 0.851 278 N CB 0.638 39.216 38.487 0.151 0.000 1.070 278 N HN 0.211 nan 8.380 nan 0.000 0.483 279 P HA -0.126 nan 4.420 nan 0.000 0.218 279 P C 1.448 178.745 177.300 -0.005 0.000 1.146 279 P CA 0.994 64.102 63.100 0.013 0.000 0.813 279 P CB 0.265 31.981 31.700 0.026 0.000 0.778 280 L N -1.443 119.797 121.223 0.028 0.000 2.093 280 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 280 L C 2.407 179.144 176.870 -0.221 0.000 1.085 280 L CA 1.401 56.285 54.840 0.074 0.000 0.755 280 L CB -1.033 41.163 42.059 0.228 0.000 0.904 280 L HN -0.018 nan 8.230 nan 0.000 0.435 281 A N -0.264 122.273 122.820 -0.472 0.000 1.902 281 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 281 A C 2.299 179.564 177.584 -0.531 0.000 1.181 281 A CA 1.663 53.149 52.037 -0.918 0.000 0.623 281 A CB -0.743 17.833 19.000 -0.708 0.000 0.818 281 A HN 0.192 nan 8.150 nan 0.000 0.443 282 V N 0.462 120.201 119.914 -0.291 0.000 2.343 282 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 282 V C 2.311 178.331 176.094 -0.124 0.000 1.051 282 V CA 2.441 64.640 62.300 -0.169 0.000 1.036 282 V CB -0.867 30.958 31.823 0.004 0.000 0.654 282 V HN 0.718 nan 8.190 nan 0.000 0.451 283 D N -0.127 120.207 120.400 -0.111 0.000 2.104 283 D HA -0.212 4.428 4.640 -0.001 0.000 0.194 283 D C 1.965 178.175 176.300 -0.149 0.000 0.994 283 D CA 1.414 55.377 54.000 -0.061 0.000 0.830 283 D CB -0.136 40.712 40.800 0.080 0.000 0.959 283 D HN 0.275 nan 8.370 nan 0.000 0.452 284 L N 0.122 121.126 121.223 -0.364 0.000 2.046 284 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 284 L C 2.130 178.827 176.870 -0.289 0.000 1.077 284 L CA 1.469 56.000 54.840 -0.514 0.000 0.747 284 L CB -0.576 41.004 42.059 -0.799 0.000 0.896 284 L HN 0.200 nan 8.230 nan 0.000 0.432 285 L N -0.726 120.331 121.223 -0.277 0.000 2.083 285 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 285 L C 2.466 179.348 176.870 0.021 0.000 1.083 285 L CA 1.492 56.242 54.840 -0.150 0.000 0.752 285 L CB -0.627 41.267 42.059 -0.276 0.000 0.899 285 L HN 0.339 nan 8.230 nan 0.000 0.433 286 E N -0.001 120.133 120.200 -0.111 0.000 2.204 286 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 286 E C 2.012 178.494 176.600 -0.197 0.000 0.990 286 E CA 1.006 57.169 56.400 -0.395 0.000 0.821 286 E CB 0.071 29.495 29.700 -0.459 0.000 0.750 286 E HN 0.437 nan 8.360 nan 0.000 0.477 287 K N -0.450 119.883 120.400 -0.113 0.000 2.314 287 K HA 0.097 4.417 4.320 -0.001 0.000 0.198 287 K C 1.884 178.480 176.600 -0.008 0.000 1.045 287 K CA 0.445 56.702 56.287 -0.050 0.000 0.988 287 K CB 0.225 32.707 32.500 -0.031 0.000 0.783 287 K HN 0.116 nan 8.250 nan 0.000 0.484 288 M N 0.259 119.846 119.600 -0.022 0.000 2.325 288 M HA 0.021 4.501 4.480 -0.001 0.000 0.265 288 M C 0.750 177.074 176.300 0.040 0.000 1.094 288 M CA 1.032 56.336 55.300 0.006 0.000 1.161 288 M CB 0.261 32.830 32.600 -0.051 0.000 1.358 288 M HN -0.033 nan 8.290 nan 0.000 0.446 289 L N 1.734 122.965 121.223 0.013 0.000 2.783 289 L HA 0.271 4.611 4.340 -0.001 0.000 0.235 289 L C -0.937 176.096 176.870 0.271 0.000 1.260 289 L CA -0.661 54.157 54.840 -0.037 0.000 1.184 289 L CB -0.184 41.850 42.059 -0.042 0.000 1.472 289 L HN -0.066 nan 8.230 nan 0.000 0.426 290 V N 0.541 120.656 119.914 0.336 0.000 2.435 290 V HA 0.147 4.267 4.120 -0.001 0.000 0.290 290 V C 1.043 177.339 176.094 0.337 0.000 1.030 290 V CA -0.621 61.842 62.300 0.272 0.000 0.881 290 V CB 2.442 34.345 31.823 0.133 0.000 0.983 290 V HN 0.339 nan 8.190 nan 0.000 0.445 291 L N 2.189 123.550 121.223 0.229 0.000 2.012 291 L HA -0.038 4.302 4.340 -0.001 0.000 0.210 291 L C 1.320 178.169 176.870 -0.036 0.000 1.073 291 L CA 1.753 56.635 54.840 0.069 0.000 0.748 291 L CB -0.366 41.719 42.059 0.044 0.000 0.891 291 L HN 0.817 nan 8.230 nan 0.000 0.431 292 D N -1.331 119.066 120.400 -0.005 0.000 2.346 292 D HA -0.016 4.623 4.640 -0.001 0.000 0.260 292 D C 1.429 177.706 176.300 -0.038 0.000 1.252 292 D CA 0.721 54.691 54.000 -0.050 0.000 0.895 292 D CB 1.119 41.910 40.800 -0.014 0.000 1.097 292 D HN 0.321 nan 8.370 nan 0.000 0.489 293 S N 2.775 118.414 115.700 -0.102 0.000 2.419 293 S HA -0.185 4.284 4.470 -0.001 0.000 0.233 293 S C 1.148 175.733 174.600 -0.025 0.000 1.016 293 S CA 0.738 58.901 58.200 -0.060 0.000 0.974 293 S CB 0.063 63.190 63.200 -0.123 0.000 0.786 293 S HN 0.470 nan 8.310 nan 0.000 0.492 294 D N 1.654 122.032 120.400 -0.038 0.000 2.310 294 D HA 0.015 4.655 4.640 -0.001 0.000 0.212 294 D C 1.518 177.821 176.300 0.004 0.000 0.965 294 D CA 0.852 54.842 54.000 -0.016 0.000 0.879 294 D CB -0.070 40.718 40.800 -0.020 0.000 0.921 294 D HN 0.571 nan 8.370 nan 0.000 0.510 295 K N 0.335 120.743 120.400 0.012 0.000 2.358 295 K HA 0.150 4.469 4.320 -0.001 0.000 0.197 295 K C 0.577 177.200 176.600 0.038 0.000 1.025 295 K CA -0.208 56.092 56.287 0.023 0.000 1.104 295 K CB 1.104 33.616 32.500 0.021 0.000 0.855 295 K HN 0.004 nan 8.250 nan 0.000 0.531 296 R N 1.252 121.784 120.500 0.053 0.000 2.594 296 R HA 0.211 4.550 4.340 -0.001 0.000 0.272 296 R C 0.414 176.751 176.300 0.061 0.000 1.074 296 R CA -0.300 55.844 56.100 0.073 0.000 1.105 296 R CB 0.772 31.138 30.300 0.111 0.000 1.008 296 R HN 0.070 nan 8.270 nan 0.000 0.472 297 I N 1.777 122.383 120.570 0.060 0.000 2.813 297 I HA -0.065 4.104 4.170 -0.001 0.000 0.287 297 I C 0.775 176.937 176.117 0.075 0.000 1.196 297 I CA 0.412 61.750 61.300 0.063 0.000 1.421 297 I CB 0.834 38.870 38.000 0.059 0.000 1.365 297 I HN 0.739 nan 8.210 nan 0.000 0.591 298 T N 3.656 118.257 114.554 0.077 0.000 2.847 298 T HA 0.426 4.775 4.350 -0.001 0.000 0.279 298 T C 1.062 175.817 174.700 0.093 0.000 0.984 298 T CA -0.166 61.991 62.100 0.095 0.000 0.988 298 T CB 1.548 70.467 68.868 0.086 0.000 1.040 298 T HN 0.705 nan 8.240 nan 0.000 0.528 299 A N 0.886 123.771 122.820 0.109 0.000 1.902 299 A HA 0.179 4.498 4.320 -0.001 0.000 0.217 299 A C 2.634 180.231 177.584 0.021 0.000 1.181 299 A CA 1.846 53.904 52.037 0.035 0.000 0.623 299 A CB -1.564 17.419 19.000 -0.028 0.000 0.818 299 A HN 1.235 nan 8.150 nan 0.000 0.443 300 A N -0.844 122.007 122.820 0.051 0.000 1.930 300 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 300 A C 2.113 179.733 177.584 0.061 0.000 1.175 300 A CA 1.625 53.695 52.037 0.055 0.000 0.627 300 A CB -0.525 18.518 19.000 0.071 0.000 0.815 300 A HN 0.644 nan 8.150 nan 0.000 0.443 301 Q N -0.569 119.273 119.800 0.070 0.000 2.084 301 Q HA -0.066 4.274 4.340 -0.001 0.000 0.202 301 Q C 2.397 178.463 176.000 0.111 0.000 0.978 301 Q CA 1.372 57.224 55.803 0.081 0.000 0.844 301 Q CB -0.398 28.388 28.738 0.081 0.000 0.898 301 Q HN 0.677 nan 8.270 nan 0.000 0.426 302 A N 0.833 123.724 122.820 0.118 0.000 1.933 302 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 302 A C 2.041 179.791 177.584 0.276 0.000 1.175 302 A CA 1.105 53.261 52.037 0.198 0.000 0.628 302 A CB -0.682 18.410 19.000 0.152 0.000 0.814 302 A HN 0.309 nan 8.150 nan 0.000 0.444 303 L N -0.936 120.335 121.223 0.080 0.000 2.131 303 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 303 L C 2.815 179.556 176.870 -0.214 0.000 1.092 303 L CA 0.982 55.818 54.840 -0.006 0.000 0.759 303 L CB -0.379 41.664 42.059 -0.026 0.000 0.903 303 L HN 0.437 nan 8.230 nan 0.000 0.435 304 A N -2.087 120.602 122.820 -0.217 0.000 2.206 304 A HA -0.094 4.225 4.320 -0.001 0.000 0.211 304 A C 1.040 178.632 177.584 0.013 0.000 1.158 304 A CA 0.064 51.943 52.037 -0.264 0.000 0.761 304 A CB -0.693 18.270 19.000 -0.062 0.000 0.801 304 A HN 0.339 nan 8.150 nan 0.000 0.473 305 H N -0.038 119.082 119.070 0.082 0.000 2.732 305 H HA 0.335 4.890 4.556 -0.001 0.000 0.351 305 H C 1.334 176.708 175.328 0.078 0.000 1.090 305 H CA 0.439 56.541 56.048 0.091 0.000 1.431 305 H CB 1.214 31.043 29.762 0.111 0.000 1.447 305 H HN 0.128 nan 8.280 nan 0.000 0.582 306 A N 5.066 127.737 122.820 -0.249 0.000 2.070 306 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 306 A C 1.924 179.555 177.584 0.078 0.000 1.159 306 A CA 0.890 52.885 52.037 -0.071 0.000 0.656 306 A CB -0.820 18.078 19.000 -0.169 0.000 0.800 306 A HN 0.842 nan 8.150 nan 0.000 0.453 307 Y N -0.245 120.102 120.300 0.080 0.000 2.241 307 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 307 Y C 0.951 176.660 175.900 -0.318 0.000 1.166 307 Y CA 1.530 59.496 58.100 -0.224 0.000 1.203 307 Y CB -0.347 37.766 38.460 -0.578 0.000 0.977 307 Y HN 0.336 nan 8.280 nan 0.000 0.529 308 F N -0.973 119.106 119.950 0.215 0.000 2.645 308 F HA 0.377 4.903 4.527 -0.001 0.000 0.300 308 F C 1.954 177.802 175.800 0.081 0.000 1.115 308 F CA 0.065 58.156 58.000 0.151 0.000 1.355 308 F CB -1.013 38.176 39.000 0.315 0.000 1.026 308 F HN 0.051 nan 8.300 nan 0.000 0.536 309 A N 0.666 123.561 122.820 0.124 0.000 1.986 309 A HA -0.274 4.045 4.320 -0.001 0.000 0.220 309 A C 2.325 179.886 177.584 -0.039 0.000 1.171 309 A CA 2.105 54.185 52.037 0.071 0.000 0.640 309 A CB -0.666 18.342 19.000 0.013 0.000 0.811 309 A HN 0.590 nan 8.150 nan 0.000 0.451 310 Q N -2.800 116.876 119.800 -0.207 0.000 2.435 310 Q HA -0.061 4.278 4.340 -0.001 0.000 0.207 310 Q C 0.977 176.572 176.000 -0.676 0.000 0.956 310 Q CA 1.244 56.765 55.803 -0.470 0.000 0.917 310 Q CB -0.206 28.153 28.738 -0.632 0.000 0.997 310 Q HN 0.703 nan 8.270 nan 0.000 0.497 311 Y N -0.953 119.254 120.300 -0.155 0.000 2.467 311 Y HA 0.210 4.760 4.550 -0.001 0.000 0.259 311 Y C 0.312 175.945 175.900 -0.446 0.000 1.084 311 Y CA -0.722 57.116 58.100 -0.437 0.000 1.275 311 Y CB 0.060 38.006 38.460 -0.856 0.000 1.208 311 Y HN 0.234 nan 8.280 nan 0.000 0.511 312 H N 1.784 120.794 119.070 -0.101 0.000 2.929 312 H HA 0.295 4.851 4.556 -0.001 0.000 0.317 312 H C -1.068 174.319 175.328 0.097 0.000 1.031 312 H CA -0.029 56.092 56.048 0.121 0.000 1.466 312 H CB 0.380 30.278 29.762 0.227 0.000 1.482 312 H HN 0.044 nan 8.280 nan 0.000 0.561 313 D N 6.063 126.378 120.400 -0.142 0.000 2.386 313 D HA 0.214 4.853 4.640 -0.001 0.000 0.247 313 D C -2.156 174.043 176.300 -0.170 0.000 1.336 313 D CA -2.125 51.749 54.000 -0.210 0.000 0.976 313 D CB 1.632 42.411 40.800 -0.034 0.000 1.257 313 D HN 0.307 nan 8.370 nan 0.000 0.570 314 P HA -0.084 nan 4.420 nan 0.000 0.218 314 P C 0.627 177.932 177.300 0.009 0.000 1.146 314 P CA 0.822 63.888 63.100 -0.057 0.000 0.813 314 P CB 0.391 32.067 31.700 -0.041 0.000 0.778 315 D N -1.203 119.191 120.400 -0.011 0.000 2.310 315 D HA -0.101 4.539 4.640 -0.001 0.000 0.212 315 D C 0.509 176.827 176.300 0.029 0.000 0.965 315 D CA 1.238 55.245 54.000 0.011 0.000 0.879 315 D CB -0.229 40.571 40.800 0.000 0.000 0.921 315 D HN 0.199 nan 8.370 nan 0.000 0.510 316 D N 0.241 120.667 120.400 0.043 0.000 2.945 316 D HA 0.093 4.733 4.640 -0.001 0.000 0.369 316 D C -0.862 175.494 176.300 0.092 0.000 1.294 316 D CA -0.188 53.845 54.000 0.054 0.000 0.778 316 D CB -0.075 40.751 40.800 0.043 0.000 1.188 316 D HN -0.105 nan 8.370 nan 0.000 0.479 317 E N 1.574 121.842 120.200 0.113 0.000 3.651 317 E HA 0.230 4.580 4.350 -0.001 0.000 0.220 317 E C -2.336 174.365 176.600 0.169 0.000 1.222 317 E CA -1.533 54.958 56.400 0.151 0.000 1.114 317 E CB 1.413 31.217 29.700 0.173 0.000 1.278 317 E HN 0.258 nan 8.360 nan 0.000 0.412 318 P HA 0.051 nan 4.420 nan 0.000 0.274 318 P C 0.061 177.555 177.300 0.324 0.000 1.237 318 P CA -0.339 62.893 63.100 0.219 0.000 0.793 318 P CB 1.112 32.924 31.700 0.187 0.000 0.977 319 V N -1.799 118.255 119.914 0.232 0.000 3.096 319 V HA 0.876 4.996 4.120 -0.001 0.000 0.319 319 V C -0.011 176.127 176.094 0.073 0.000 1.082 319 V CA -1.188 61.191 62.300 0.133 0.000 1.022 319 V CB 0.802 32.656 31.823 0.051 0.000 1.103 319 V HN 0.731 nan 8.190 nan 0.000 0.455 320 A N 0.605 123.255 122.820 -0.284 0.000 2.282 320 A HA 0.623 4.942 4.320 -0.001 0.000 0.319 320 A C -0.214 177.319 177.584 -0.085 0.000 1.121 320 A CA -0.652 51.126 52.037 -0.431 0.000 0.836 320 A CB 0.240 18.687 19.000 -0.922 0.000 1.146 320 A HN 0.946 nan 8.150 nan 0.000 0.494 321 D N 1.504 121.901 120.400 -0.004 0.000 2.382 321 D HA 0.302 4.942 4.640 -0.001 0.000 0.240 321 D C -2.246 174.209 176.300 0.257 0.000 1.146 321 D CA -0.600 53.466 54.000 0.109 0.000 0.897 321 D CB 0.168 41.026 40.800 0.098 0.000 1.197 321 D HN 0.220 nan 8.370 nan 0.000 0.432 322 P HA -0.007 nan 4.420 nan 0.000 0.265 322 P C -0.811 176.562 177.300 0.121 0.000 1.193 322 P CA 0.073 63.247 63.100 0.124 0.000 0.765 322 P CB 0.107 31.847 31.700 0.067 0.000 0.823 323 Y N 2.230 122.434 120.300 -0.159 0.000 2.352 323 Y HA 0.372 4.921 4.550 -0.001 0.000 0.339 323 Y C -0.431 175.362 175.900 -0.179 0.000 0.992 323 Y CA -1.147 56.715 58.100 -0.396 0.000 1.100 323 Y CB 1.217 39.322 38.460 -0.592 0.000 1.192 323 Y HN 0.227 nan 8.280 nan 0.000 0.458 324 D N 4.572 124.449 120.400 -0.873 0.000 2.359 324 D HA 0.183 4.822 4.640 -0.001 0.000 0.230 324 D C -0.320 175.558 176.300 -0.702 0.000 1.118 324 D CA 0.041 53.710 54.000 -0.551 0.000 0.844 324 D CB 1.264 41.878 40.800 -0.310 0.000 1.059 324 D HN 0.806 nan 8.370 nan 0.000 0.493 325 Q N 1.397 120.979 119.800 -0.365 0.000 2.247 325 Q HA 0.037 4.377 4.340 -0.001 0.000 0.204 325 Q C 1.629 177.607 176.000 -0.037 0.000 0.872 325 Q CA -0.096 55.611 55.803 -0.159 0.000 0.951 325 Q CB 0.525 29.263 28.738 -0.001 0.000 1.099 325 Q HN 0.555 nan 8.270 nan 0.000 0.501 326 S N -0.465 115.211 115.700 -0.041 0.000 2.423 326 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 326 S C 1.416 176.067 174.600 0.085 0.000 1.014 326 S CA 0.653 58.865 58.200 0.019 0.000 0.965 326 S CB -0.206 62.997 63.200 0.005 0.000 0.785 326 S HN 0.205 nan 8.310 nan 0.000 0.495 327 S N 1.311 117.086 115.700 0.126 0.000 3.612 327 S HA 0.328 4.798 4.470 -0.001 0.000 0.214 327 S C 0.377 175.195 174.600 0.363 0.000 1.178 327 S CA 0.319 58.701 58.200 0.303 0.000 1.121 327 S CB -0.592 62.838 63.200 0.383 0.000 1.344 327 S HN 0.693 nan 8.310 nan 0.000 0.447 328 E N 0.194 120.556 120.200 0.270 0.000 1.790 328 E HA -0.085 4.264 4.350 -0.001 0.000 0.239 328 E C 1.315 177.982 176.600 0.111 0.000 1.072 328 E CA 0.735 57.218 56.400 0.139 0.000 1.530 328 E CB -0.783 28.970 29.700 0.089 0.000 4.031 328 E HN 0.448 nan 8.360 nan 0.000 0.911 329 S N 0.493 116.257 115.700 0.106 0.000 2.607 329 S HA 0.216 4.685 4.470 -0.001 0.000 0.224 329 S C 0.789 175.459 174.600 0.118 0.000 0.969 329 S CA -0.221 58.031 58.200 0.086 0.000 0.927 329 S CB -0.126 63.107 63.200 0.055 0.000 0.772 329 S HN 0.066 nan 8.310 nan 0.000 0.533 330 R N 1.636 122.253 120.500 0.195 0.000 2.404 330 R HA 0.374 4.714 4.340 -0.001 0.000 0.291 330 R C -1.187 175.277 176.300 0.273 0.000 1.025 330 R CA -0.402 55.811 56.100 0.188 0.000 0.991 330 R CB 0.511 30.901 30.300 0.149 0.000 1.053 330 R HN 0.305 nan 8.270 nan 0.000 0.479 331 D N 4.260 124.750 120.400 0.149 0.000 2.472 331 D HA 0.272 4.911 4.640 -0.001 0.000 0.234 331 D C -0.109 176.220 176.300 0.049 0.000 1.088 331 D CA -0.126 53.971 54.000 0.163 0.000 0.882 331 D CB 1.183 42.043 40.800 0.099 0.000 1.037 331 D HN 0.195 nan 8.370 nan 0.000 0.520 332 L N 0.820 122.060 121.223 0.027 0.000 2.286 332 L HA 0.533 4.872 4.340 -0.001 0.000 0.265 332 L C 0.416 177.210 176.870 -0.127 0.000 1.012 332 L CA -1.173 53.483 54.840 -0.307 0.000 0.818 332 L CB 1.446 42.862 42.059 -1.072 0.000 1.337 332 L HN 0.019 nan 8.230 nan 0.000 0.438 333 L N 0.848 121.964 121.223 -0.178 0.000 2.439 333 L HA 0.223 4.562 4.340 -0.001 0.000 0.261 333 L C 1.378 178.263 176.870 0.026 0.000 1.153 333 L CA -0.245 54.569 54.840 -0.043 0.000 0.808 333 L CB 0.913 42.931 42.059 -0.069 0.000 1.126 333 L HN 0.572 nan 8.230 nan 0.000 0.460 334 I N 0.652 121.294 120.570 0.120 0.000 2.151 334 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 334 I C 1.607 177.770 176.117 0.077 0.000 1.080 334 I CA 1.460 62.866 61.300 0.177 0.000 1.339 334 I CB -0.103 37.968 38.000 0.119 0.000 1.039 334 I HN 0.771 nan 8.210 nan 0.000 0.409 335 D N 0.369 120.760 120.400 -0.014 0.000 2.219 335 D HA -0.141 4.499 4.640 -0.001 0.000 0.205 335 D C 2.079 178.324 176.300 -0.092 0.000 0.970 335 D CA 0.899 54.858 54.000 -0.068 0.000 0.851 335 D CB -0.068 40.689 40.800 -0.072 0.000 0.943 335 D HN 0.441 nan 8.370 nan 0.000 0.488 336 E N -0.527 119.590 120.200 -0.137 0.000 2.028 336 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 336 E C 2.088 178.549 176.600 -0.230 0.000 0.984 336 E CA 0.631 56.887 56.400 -0.239 0.000 0.800 336 E CB -0.202 29.265 29.700 -0.388 0.000 0.758 336 E HN 0.397 nan 8.360 nan 0.000 0.448 337 W N 1.656 122.889 121.300 -0.111 0.000 2.342 337 W HA -0.174 4.485 4.660 -0.001 0.000 0.297 337 W C 2.498 178.984 176.519 -0.054 0.000 1.213 337 W CA 0.781 58.050 57.345 -0.126 0.000 1.251 337 W CB -0.007 29.445 29.460 -0.012 0.000 1.136 337 W HN 0.028 nan 8.180 nan 0.000 0.526 338 K N 0.169 120.623 120.400 0.090 0.000 2.026 338 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 338 K C 2.372 178.991 176.600 0.032 0.000 1.048 338 K CA 1.712 57.858 56.287 -0.234 0.000 0.929 338 K CB -0.513 31.651 32.500 -0.559 0.000 0.713 338 K HN -0.048 nan 8.250 nan 0.000 0.439 339 S N 0.395 116.101 115.700 0.011 0.000 2.382 339 S HA -0.073 4.396 4.470 -0.001 0.000 0.228 339 S C 1.856 176.529 174.600 0.121 0.000 1.027 339 S CA 1.028 59.260 58.200 0.053 0.000 0.991 339 S CB -0.211 62.977 63.200 -0.022 0.000 0.823 339 S HN 0.328 nan 8.310 nan 0.000 0.469 340 L N 0.629 121.896 121.223 0.074 0.000 2.093 340 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 340 L C 2.735 179.822 176.870 0.361 0.000 1.085 340 L CA 1.473 56.382 54.840 0.114 0.000 0.755 340 L CB -0.897 41.047 42.059 -0.191 0.000 0.904 340 L HN 0.320 nan 8.230 nan 0.000 0.435 341 T N -1.460 113.369 114.554 0.457 0.000 2.777 341 T HA -0.238 4.112 4.350 -0.001 0.000 0.266 341 T C 1.701 176.633 174.700 0.387 0.000 1.040 341 T CA 1.251 63.707 62.100 0.594 0.000 1.141 341 T CB -0.365 68.973 68.868 0.784 0.000 0.868 341 T HN 0.261 nan 8.240 nan 0.000 0.444 342 Y N 2.526 122.893 120.300 0.111 0.000 2.128 342 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 342 Y C 2.035 177.856 175.900 -0.131 0.000 1.154 342 Y CA 1.479 59.373 58.100 -0.343 0.000 1.149 342 Y CB -0.514 37.649 38.460 -0.495 0.000 0.976 342 Y HN 0.155 nan 8.280 nan 0.000 0.505 343 D N -0.011 120.400 120.400 0.017 0.000 2.123 343 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 343 D C 2.013 178.313 176.300 0.000 0.000 0.992 343 D CA 1.601 55.596 54.000 -0.008 0.000 0.833 343 D CB -0.218 40.637 40.800 0.092 0.000 0.954 343 D HN 0.483 nan 8.370 nan 0.000 0.455 344 E N 0.341 120.602 120.200 0.100 0.000 2.150 344 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 344 E C 2.413 179.061 176.600 0.079 0.000 0.985 344 E CA 0.231 56.705 56.400 0.123 0.000 0.814 344 E CB -0.047 29.759 29.700 0.177 0.000 0.752 344 E HN 0.188 nan 8.360 nan 0.000 0.466 345 V N 1.816 121.724 119.914 -0.009 0.000 2.307 345 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 345 V C 2.368 178.427 176.094 -0.058 0.000 1.045 345 V CA 1.116 63.390 62.300 -0.044 0.000 1.024 345 V CB -0.316 31.438 31.823 -0.117 0.000 0.651 345 V HN 0.212 nan 8.190 nan 0.000 0.449 346 I N 1.300 121.730 120.570 -0.234 0.000 2.315 346 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 346 I C 2.527 178.627 176.117 -0.029 0.000 1.117 346 I CA 2.136 63.323 61.300 -0.188 0.000 1.404 346 I CB -1.158 36.639 38.000 -0.339 0.000 1.071 346 I HN 0.543 nan 8.210 nan 0.000 0.419 347 S N 0.106 115.812 115.700 0.010 0.000 2.562 347 S HA -0.051 4.418 4.470 -0.001 0.000 0.221 347 S C 0.825 175.477 174.600 0.087 0.000 0.975 347 S CA -0.409 57.818 58.200 0.044 0.000 0.918 347 S CB -0.857 62.372 63.200 0.048 0.000 0.772 347 S HN 0.229 nan 8.310 nan 0.000 0.531 348 F N 3.282 123.232 119.950 0.001 0.000 2.608 348 F HA 0.346 4.872 4.527 -0.001 0.000 0.380 348 F C -0.376 175.438 175.800 0.023 0.000 1.083 348 F CA -0.336 57.677 58.000 0.022 0.000 1.266 348 F CB 0.551 39.572 39.000 0.035 0.000 1.076 348 F HN -0.054 nan 8.300 nan 0.000 0.574 349 V N 8.019 127.366 119.914 -0.945 0.000 2.378 349 V HA 0.332 4.451 4.120 -0.001 0.000 0.288 349 V C -2.097 173.300 176.094 -1.162 0.000 1.016 349 V CA -1.872 59.986 62.300 -0.738 0.000 0.840 349 V CB 1.238 32.844 31.823 -0.362 0.000 0.994 349 V HN 0.660 nan 8.190 nan 0.000 0.431 350 P HA 0.247 nan 4.420 nan 0.000 0.269 350 P C -2.408 174.777 177.300 -0.193 0.000 1.215 350 P CA -0.870 62.030 63.100 -0.333 0.000 0.780 350 P CB -0.147 31.548 31.700 -0.008 0.000 0.898 351 P HA 0.254 nan 4.420 nan 0.000 0.274 351 P C -2.399 174.887 177.300 -0.024 0.000 1.237 351 P CA -1.308 61.771 63.100 -0.035 0.000 0.793 351 P CB -0.996 30.719 31.700 0.024 0.000 0.977 352 P HA -0.024 nan 4.420 nan 0.000 0.265 352 P C 1.444 178.744 177.300 -0.001 0.000 1.187 352 P CA 0.119 63.209 63.100 -0.016 0.000 0.766 352 P CB -0.101 31.590 31.700 -0.015 0.000 0.820 353 L N 1.036 122.257 121.223 -0.004 0.000 2.197 353 L HA -0.200 4.139 4.340 -0.001 0.000 0.215 353 L C 1.121 178.000 176.870 0.014 0.000 1.095 353 L CA 2.342 57.183 54.840 0.002 0.000 0.764 353 L CB -2.235 nan 42.059 nan 0.000 0.897 353 L HN 0.793 nan 8.230 nan 0.000 0.436 354 D N 0.000 120.407 120.400 0.012 0.000 6.856 354 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 354 D CA 0.000 54.011 54.000 0.018 0.000 0.868 354 D CB 0.000 40.821 40.800 0.035 0.000 0.688 354 D HN 0.000 nan 8.370 nan 0.000 0.683