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 1w50_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VEDVATSQDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYNI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.820 175.800 0.034 0.000 0.967 -1 F CA 0.000 58.023 58.000 0.038 0.000 1.383 -1 F CB 0.000 39.026 39.000 0.042 0.000 1.145 0 V N -1.311 118.678 119.914 0.125 0.000 2.407 0 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 0 V C 2.229 178.376 176.094 0.088 0.000 1.055 0 V CA 2.326 64.679 62.300 0.089 0.000 1.049 0 V CB -0.482 31.369 31.823 0.047 0.000 0.662 0 V HN 0.543 nan 8.190 nan 0.000 0.455 1 E N 1.076 121.335 120.200 0.098 0.000 2.160 1 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 1 E C 1.977 178.661 176.600 0.141 0.000 0.991 1 E CA 2.164 58.635 56.400 0.118 0.000 0.810 1 E CB -0.505 29.267 29.700 0.121 0.000 0.742 1 E HN 0.671 nan 8.360 nan 0.000 0.466 2 M N 1.104 120.795 119.600 0.153 0.000 2.541 2 M HA 0.107 4.586 4.480 -0.000 0.000 0.252 2 M C 0.502 176.853 176.300 0.085 0.000 1.125 2 M CA -0.019 55.368 55.300 0.144 0.000 1.091 2 M CB 0.707 33.417 32.600 0.184 0.000 1.420 2 M HN -0.171 nan 8.290 nan 0.000 0.486 3 V N 3.087 123.040 119.914 0.065 0.000 2.655 3 V HA -0.071 4.049 4.120 -0.000 0.000 0.300 3 V C 0.407 176.496 176.094 -0.009 0.000 1.044 3 V CA 0.784 63.101 62.300 0.028 0.000 1.095 3 V CB 0.223 32.058 31.823 0.021 0.000 0.952 3 V HN 0.834 nan 8.190 nan 0.000 0.485 4 D N 2.147 122.537 120.400 -0.016 0.000 2.981 4 D HA -0.245 4.395 4.640 -0.000 0.000 0.223 4 D C 0.536 176.794 176.300 -0.069 0.000 1.151 4 D CA 1.120 55.097 54.000 -0.038 0.000 0.827 4 D CB -1.776 38.996 40.800 -0.046 0.000 1.101 4 D HN 0.722 nan 8.370 nan 0.000 0.426 5 N N 0.419 119.092 118.700 -0.045 0.000 2.521 5 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 5 N C 0.240 175.736 175.510 -0.024 0.000 1.146 5 N CA 0.368 53.392 53.050 -0.043 0.000 0.893 5 N CB 0.060 38.573 38.487 0.043 0.000 0.975 5 N HN 0.582 nan 8.380 nan 0.000 0.451 6 L N 0.161 121.362 121.223 -0.036 0.000 2.325 6 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 6 L C 0.322 177.118 176.870 -0.124 0.000 1.023 6 L CA -0.789 54.018 54.840 -0.055 0.000 0.811 6 L CB 1.640 43.710 42.059 0.019 0.000 1.249 6 L HN -0.053 nan 8.230 nan 0.000 0.431 7 R N 0.649 120.923 120.500 -0.377 0.000 2.836 7 R HA 0.880 5.220 4.340 -0.000 0.000 0.269 7 R C -0.672 175.137 176.300 -0.819 0.000 1.010 7 R CA -0.874 54.902 56.100 -0.540 0.000 0.930 7 R CB 2.493 32.440 30.300 -0.587 0.000 1.218 7 R HN 0.820 nan 8.270 nan 0.000 0.473 8 G N 0.534 109.025 108.800 -0.516 0.000 2.441 8 G HA2 0.306 4.266 3.960 -0.000 0.000 0.294 8 G HA3 0.306 4.266 3.960 -0.000 0.000 0.294 8 G C -1.805 173.001 174.900 -0.156 0.000 1.393 8 G CA -0.660 44.226 45.100 -0.357 0.000 0.796 8 G HN 0.190 nan 8.290 nan 0.000 0.494 9 K N 0.414 120.763 120.400 -0.085 0.000 2.324 9 K HA 0.562 4.882 4.320 -0.000 0.000 0.253 9 K C -0.118 176.418 176.600 -0.106 0.000 0.932 9 K CA -0.624 55.626 56.287 -0.063 0.000 0.799 9 K CB 2.038 34.544 32.500 0.010 0.000 1.154 9 K HN 0.548 nan 8.250 nan 0.000 0.425 10 S N 0.651 116.296 115.700 -0.092 0.000 2.575 10 S HA 0.143 4.613 4.470 -0.000 0.000 0.295 10 S C 1.160 175.737 174.600 -0.038 0.000 1.267 10 S CA 1.719 59.876 58.200 -0.072 0.000 1.074 10 S CB -0.394 62.784 63.200 -0.036 0.000 0.829 10 S HN 0.870 nan 8.310 nan 0.000 0.497 11 G N 4.101 112.884 108.800 -0.028 0.000 2.195 11 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 11 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 11 G C 0.362 175.271 174.900 0.016 0.000 0.984 11 G CA 0.500 45.601 45.100 0.003 0.000 0.633 11 G HN 0.727 nan 8.290 nan 0.000 0.525 12 Q N 0.084 119.892 119.800 0.014 0.000 2.135 12 Q HA 0.472 4.812 4.340 -0.000 0.000 0.222 12 Q C 1.093 177.146 176.000 0.087 0.000 0.808 12 Q CA 0.149 56.015 55.803 0.106 0.000 1.049 12 Q CB 1.477 30.320 28.738 0.176 0.000 1.168 12 Q HN 1.675 nan 8.270 nan 0.000 0.483 13 G N 1.018 109.792 108.800 -0.043 0.000 2.828 13 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.463 13 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.463 13 G C -1.192 173.584 174.900 -0.207 0.000 1.394 13 G CA -0.816 44.241 45.100 -0.073 0.000 0.862 13 G HN 0.206 nan 8.290 nan 0.000 0.540 14 Y N -0.059 120.188 120.300 -0.089 0.000 2.377 14 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 14 Y C 0.567 176.405 175.900 -0.104 0.000 1.011 14 Y CA -0.327 57.698 58.100 -0.125 0.000 1.093 14 Y CB 1.946 40.336 38.460 -0.116 0.000 1.201 14 Y HN 0.817 nan 8.280 nan 0.000 0.455 15 Y N -0.004 120.321 120.300 0.043 0.000 2.536 15 Y HA 0.835 5.385 4.550 -0.000 0.000 0.347 15 Y C -1.616 174.301 175.900 0.028 0.000 1.000 15 Y CA -1.764 56.333 58.100 -0.005 0.000 1.051 15 Y CB 0.954 39.429 38.460 0.024 0.000 1.259 15 Y HN 0.426 nan 8.280 nan 0.000 0.468 16 V N 2.053 122.094 119.914 0.211 0.000 2.715 16 V HA 0.364 4.484 4.120 -0.000 0.000 0.310 16 V C -0.612 175.591 176.094 0.182 0.000 1.054 16 V CA -0.879 61.503 62.300 0.136 0.000 0.928 16 V CB 1.725 33.564 31.823 0.028 0.000 1.007 16 V HN 0.981 nan 8.190 nan 0.000 0.437 17 E N 5.423 125.730 120.200 0.179 0.000 2.316 17 E HA 0.415 4.765 4.350 -0.000 0.000 0.275 17 E C -0.803 175.835 176.600 0.064 0.000 1.029 17 E CA -0.134 56.350 56.400 0.141 0.000 0.871 17 E CB 0.760 30.564 29.700 0.174 0.000 1.022 17 E HN 0.654 nan 8.360 nan 0.000 0.418 18 M N 2.074 121.694 119.600 0.033 0.000 2.658 18 M HA 0.343 4.823 4.480 -0.000 0.000 0.295 18 M C -0.559 175.744 176.300 0.006 0.000 1.248 18 M CA -0.967 54.328 55.300 -0.008 0.000 0.843 18 M CB 2.436 35.007 32.600 -0.048 0.000 1.749 18 M HN 0.522 nan 8.290 nan 0.000 0.464 19 T N -0.793 113.761 114.554 -0.000 0.000 2.887 19 T HA 0.840 5.190 4.350 -0.000 0.000 0.288 19 T C -0.826 173.881 174.700 0.013 0.000 1.021 19 T CA -0.757 61.346 62.100 0.006 0.000 1.000 19 T CB 1.660 70.530 68.868 0.004 0.000 1.034 19 T HN 0.430 nan 8.240 nan 0.000 0.467 20 V N 1.464 121.369 119.914 -0.015 0.000 2.789 20 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 20 V C 0.867 176.974 176.094 0.021 0.000 1.073 20 V CA 0.311 62.579 62.300 -0.053 0.000 0.921 20 V CB 1.070 32.702 31.823 -0.319 0.000 1.009 20 V HN 1.661 nan 8.190 nan 0.000 0.426 21 G N 3.761 112.615 108.800 0.090 0.000 2.828 21 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.463 21 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.463 21 G C -0.407 174.559 174.900 0.110 0.000 1.394 21 G CA -0.217 44.982 45.100 0.164 0.000 0.862 21 G HN 1.130 nan 8.290 nan 0.000 0.540 22 S N 2.227 117.993 115.700 0.110 0.000 2.707 22 S HA 0.701 5.170 4.470 -0.000 0.000 0.303 22 S C -2.292 172.348 174.600 0.066 0.000 1.132 22 S CA -0.629 57.616 58.200 0.075 0.000 1.046 22 S CB 2.745 65.985 63.200 0.067 0.000 1.004 22 S HN 0.800 nan 8.310 nan 0.000 0.483 23 P HA 0.291 nan 4.420 nan 0.000 0.272 23 P C -2.881 174.446 177.300 0.045 0.000 1.240 23 P CA -1.591 61.532 63.100 0.039 0.000 0.791 23 P CB -0.894 30.821 31.700 0.025 0.000 0.978 24 P HA 0.121 nan 4.420 nan 0.000 0.267 24 P C -0.586 176.729 177.300 0.026 0.000 1.205 24 P CA 0.490 63.609 63.100 0.032 0.000 0.765 24 P CB 0.229 31.939 31.700 0.017 0.000 0.828 25 Q N 1.346 121.166 119.800 0.033 0.000 2.347 25 Q HA 0.314 4.654 4.340 -0.000 0.000 0.262 25 Q C -0.284 175.719 176.000 0.005 0.000 0.980 25 Q CA -0.448 55.368 55.803 0.022 0.000 0.867 25 Q CB 1.114 29.888 28.738 0.060 0.000 1.242 25 Q HN 0.351 nan 8.270 nan 0.000 0.453 26 T N 3.813 118.366 114.554 -0.001 0.000 2.832 26 T HA 0.475 4.825 4.350 -0.000 0.000 0.296 26 T C -0.207 174.492 174.700 -0.001 0.000 0.968 26 T CA -0.116 61.985 62.100 0.001 0.000 1.107 26 T CB 0.255 69.125 68.868 0.003 0.000 0.916 26 T HN 0.331 nan 8.240 nan 0.000 0.517 27 L N 3.151 124.380 121.223 0.010 0.000 2.434 27 L HA 0.496 4.836 4.340 -0.000 0.000 0.260 27 L C -0.351 176.537 176.870 0.030 0.000 0.983 27 L CA -1.283 53.564 54.840 0.012 0.000 0.820 27 L CB 2.005 44.075 42.059 0.019 0.000 1.361 27 L HN 0.418 nan 8.230 nan 0.000 0.410 28 N N 2.693 121.393 118.700 -0.000 0.000 2.434 28 N HA 0.515 5.254 4.740 -0.000 0.000 0.272 28 N C -1.036 174.520 175.510 0.075 0.000 1.040 28 N CA -0.255 52.796 53.050 0.001 0.000 0.956 28 N CB 1.665 39.971 38.487 -0.302 0.000 1.108 28 N HN 0.310 nan 8.380 nan 0.000 0.481 29 I N 2.445 123.095 120.570 0.134 0.000 2.466 29 I HA 0.267 4.436 4.170 -0.000 0.000 0.289 29 I C 0.269 176.409 176.117 0.039 0.000 1.026 29 I CA -0.734 60.631 61.300 0.109 0.000 1.078 29 I CB 1.736 39.798 38.000 0.104 0.000 1.249 29 I HN 0.309 nan 8.210 nan 0.000 0.429 30 L N 6.777 127.916 121.223 -0.140 0.000 2.499 30 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 30 L C -0.409 176.353 176.870 -0.181 0.000 1.195 30 L CA 0.000 54.652 54.840 -0.314 0.000 0.882 30 L CB 0.820 42.392 42.059 -0.811 0.000 1.133 30 L HN 0.319 nan 8.230 nan 0.000 0.483 31 V N 4.793 124.628 119.914 -0.132 0.000 2.385 31 V HA 0.222 4.341 4.120 -0.000 0.000 0.269 31 V C -0.395 175.619 176.094 -0.134 0.000 1.043 31 V CA -0.228 61.985 62.300 -0.146 0.000 0.906 31 V CB 1.208 32.950 31.823 -0.136 0.000 0.995 31 V HN 0.697 nan 8.190 nan 0.000 0.467 32 D N 3.116 123.435 120.400 -0.134 0.000 2.421 32 D HA 0.228 4.868 4.640 -0.000 0.000 0.254 32 D C 1.017 177.285 176.300 -0.053 0.000 1.238 32 D CA -0.231 53.727 54.000 -0.071 0.000 0.919 32 D CB 1.749 42.532 40.800 -0.028 0.000 1.152 32 D HN 0.586 nan 8.370 nan 0.000 0.552 33 T N -0.215 114.312 114.554 -0.046 0.000 3.148 33 T HA 0.162 4.511 4.350 -0.000 0.000 0.253 33 T C 1.462 176.289 174.700 0.210 0.000 1.134 33 T CA 0.251 62.372 62.100 0.036 0.000 1.051 33 T CB 0.209 68.992 68.868 -0.142 0.000 0.959 33 T HN 0.286 nan 8.240 nan 0.000 0.525 34 G N 0.838 109.732 108.800 0.157 0.000 3.233 34 G HA2 0.439 4.399 3.960 -0.000 0.000 0.234 34 G HA3 0.439 4.399 3.960 -0.000 0.000 0.234 34 G C 0.278 175.274 174.900 0.159 0.000 1.137 34 G CA 0.107 45.341 45.100 0.224 0.000 0.763 34 G HN 0.772 nan 8.290 nan 0.000 0.549 35 S N -1.985 113.766 115.700 0.085 0.000 2.656 35 S HA 0.643 5.113 4.470 -0.000 0.000 0.273 35 S C -0.108 174.511 174.600 0.031 0.000 1.168 35 S CA -0.258 57.973 58.200 0.051 0.000 0.817 35 S CB 1.782 65.070 63.200 0.147 0.000 1.146 35 S HN -0.057 nan 8.310 nan 0.000 0.475 36 S N 0.188 115.918 115.700 0.050 0.000 2.900 36 S HA 0.376 4.846 4.470 -0.000 0.000 0.253 36 S C -0.531 174.148 174.600 0.132 0.000 1.029 36 S CA -0.468 57.768 58.200 0.059 0.000 1.096 36 S CB -0.377 62.837 63.200 0.023 0.000 1.067 36 S HN 0.696 nan 8.310 nan 0.000 0.610 37 N N 1.260 120.070 118.700 0.185 0.000 2.399 37 N HA 0.467 5.207 4.740 -0.000 0.000 0.295 37 N C -1.370 174.298 175.510 0.265 0.000 1.048 37 N CA -0.465 52.736 53.050 0.250 0.000 0.886 37 N CB 0.839 39.543 38.487 0.362 0.000 1.185 37 N HN 0.114 nan 8.380 nan 0.000 0.487 38 F N 2.690 122.681 119.950 0.069 0.000 2.350 38 F HA 0.670 5.196 4.527 -0.000 0.000 0.365 38 F C -0.597 175.165 175.800 -0.063 0.000 1.122 38 F CA -1.479 56.511 58.000 -0.017 0.000 1.139 38 F CB -0.259 38.735 39.000 -0.009 0.000 1.220 38 F HN 0.455 nan 8.300 nan 0.000 0.499 39 A N 6.207 128.857 122.820 -0.283 0.000 2.374 39 A HA 0.779 5.099 4.320 -0.000 0.000 0.305 39 A C -1.486 175.817 177.584 -0.468 0.000 1.053 39 A CA -0.397 51.297 52.037 -0.571 0.000 0.726 39 A CB 1.413 19.727 19.000 -1.144 0.000 1.229 39 A HN 1.113 nan 8.150 nan 0.000 0.431 40 V N 0.058 119.742 119.914 -0.384 0.000 2.789 40 V HA 0.904 5.024 4.120 -0.000 0.000 0.311 40 V C 0.428 176.552 176.094 0.049 0.000 1.073 40 V CA -0.247 61.969 62.300 -0.140 0.000 0.921 40 V CB 1.147 32.819 31.823 -0.251 0.000 1.009 40 V HN 1.657 nan 8.190 nan 0.000 0.426 41 G N 2.162 111.100 108.800 0.231 0.000 2.321 41 G HA2 0.480 4.439 3.960 -0.000 0.000 0.237 41 G HA3 0.480 4.439 3.960 -0.000 0.000 0.237 41 G C 0.589 175.592 174.900 0.172 0.000 1.282 41 G CA 0.243 45.467 45.100 0.206 0.000 0.886 41 G HN 2.026 nan 8.290 nan 0.000 0.528 42 A N 1.322 124.211 122.820 0.115 0.000 2.635 42 A HA 0.776 5.095 4.320 -0.000 0.000 0.279 42 A C 0.705 178.271 177.584 -0.031 0.000 1.122 42 A CA 0.839 52.945 52.037 0.115 0.000 0.965 42 A CB 0.194 19.222 19.000 0.048 0.000 1.221 42 A HN 1.896 nan 8.150 nan 0.000 0.566 43 A N 0.491 123.149 122.820 -0.269 0.000 2.572 43 A HA 0.755 5.075 4.320 -0.000 0.000 0.295 43 A C -3.105 173.938 177.584 -0.902 0.000 1.072 43 A CA -1.474 50.252 52.037 -0.518 0.000 0.691 43 A CB 1.005 19.877 19.000 -0.214 0.000 1.291 43 A HN -0.019 nan 8.150 nan 0.000 0.404 44 P HA 0.043 nan 4.420 nan 0.000 0.230 44 P C -0.378 176.745 177.300 -0.295 0.000 1.791 44 P CA 0.215 62.900 63.100 -0.692 0.000 1.020 44 P CB -0.664 30.785 31.700 -0.419 0.000 1.977 45 H N 4.337 123.207 119.070 -0.334 0.000 2.848 45 H HA 0.052 4.608 4.556 -0.000 0.000 0.341 45 H C -1.083 174.114 175.328 -0.219 0.000 1.060 45 H CA -0.957 54.938 56.048 -0.255 0.000 1.444 45 H CB 1.125 30.739 29.762 -0.247 0.000 1.446 45 H HN 0.125 nan 8.280 nan 0.000 0.583 46 P HA -0.159 nan 4.420 nan 0.000 0.221 46 P C 1.139 178.506 177.300 0.111 0.000 1.145 46 P CA 0.942 63.932 63.100 -0.183 0.000 0.795 46 P CB 0.007 31.566 31.700 -0.235 0.000 0.775 47 F N -0.480 119.509 119.950 0.065 0.000 2.661 47 F HA 0.138 4.664 4.527 -0.000 0.000 0.298 47 F C 1.541 177.258 175.800 -0.139 0.000 1.137 47 F CA -0.525 57.480 58.000 0.009 0.000 1.454 47 F CB -1.052 38.012 39.000 0.106 0.000 1.103 47 F HN -0.158 nan 8.300 nan 0.000 0.577 48 L N -0.168 121.069 121.223 0.024 0.000 2.305 48 L HA 0.160 4.500 4.340 -0.000 0.000 0.281 48 L C 1.442 178.281 176.870 -0.052 0.000 1.085 48 L CA -0.414 54.368 54.840 -0.096 0.000 0.813 48 L CB 0.987 42.940 42.059 -0.177 0.000 1.157 48 L HN 0.004 nan 8.230 nan 0.000 0.436 49 H N 2.316 121.337 119.070 -0.081 0.000 2.389 49 H HA -0.001 4.554 4.556 -0.000 0.000 0.299 49 H C 0.220 175.528 175.328 -0.032 0.000 1.081 49 H CA 1.081 57.096 56.048 -0.054 0.000 1.345 49 H CB 0.147 29.859 29.762 -0.084 0.000 1.393 49 H HN 0.502 nan 8.280 nan 0.000 0.520 50 R N -1.403 119.155 120.500 0.097 0.000 2.747 50 R HA 0.394 4.733 4.340 -0.000 0.000 0.272 50 R C -1.742 174.607 176.300 0.082 0.000 1.032 50 R CA -1.124 54.974 56.100 -0.003 0.000 0.896 50 R CB 1.569 31.830 30.300 -0.066 0.000 1.253 50 R HN 0.154 nan 8.270 nan 0.000 0.461 51 Y N -2.549 117.742 120.300 -0.015 0.000 2.624 51 Y HA 0.470 5.020 4.550 -0.000 0.000 0.334 51 Y C -1.502 174.441 175.900 0.072 0.000 1.155 51 Y CA -1.658 56.442 58.100 -0.001 0.000 1.046 51 Y CB 0.613 39.050 38.460 -0.038 0.000 1.316 51 Y HN 0.580 nan 8.280 nan 0.000 0.457 52 Y N 2.993 123.344 120.300 0.084 0.000 2.569 52 Y HA 0.277 4.827 4.550 -0.000 0.000 0.332 52 Y C -0.437 175.481 175.900 0.029 0.000 1.120 52 Y CA -0.681 57.420 58.100 0.002 0.000 1.416 52 Y CB 0.758 39.204 38.460 -0.024 0.000 1.210 52 Y HN 0.718 nan 8.280 nan 0.000 0.528 53 Q N 7.249 127.021 119.800 -0.047 0.000 2.560 53 Q HA 0.260 4.600 4.340 -0.000 0.000 0.238 53 Q C 0.989 176.759 176.000 -0.384 0.000 1.079 53 Q CA -0.403 55.287 55.803 -0.189 0.000 0.866 53 Q CB 0.844 29.516 28.738 -0.110 0.000 1.153 53 Q HN 0.787 nan 8.270 nan 0.000 0.530 54 R N 1.098 121.156 120.500 -0.738 0.000 2.170 54 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 54 R C 2.143 178.186 176.300 -0.430 0.000 1.145 54 R CA 1.518 57.097 56.100 -0.868 0.000 0.984 54 R CB 0.107 29.651 30.300 -1.261 0.000 0.869 54 R HN 0.596 nan 8.270 nan 0.000 0.455 55 Q N 0.854 120.488 119.800 -0.277 0.000 2.364 55 Q HA -0.134 4.206 4.340 -0.000 0.000 0.207 55 Q C 1.498 177.457 176.000 -0.069 0.000 0.970 55 Q CA 1.359 57.082 55.803 -0.133 0.000 0.888 55 Q CB -0.056 28.625 28.738 -0.095 0.000 0.951 55 Q HN 0.438 nan 8.270 nan 0.000 0.469 56 L N 0.919 122.100 121.223 -0.070 0.000 2.592 56 L HA 0.217 4.557 4.340 -0.000 0.000 0.227 56 L C 0.904 177.786 176.870 0.020 0.000 1.127 56 L CA -0.104 54.724 54.840 -0.020 0.000 0.884 56 L CB 0.336 42.382 42.059 -0.022 0.000 1.065 56 L HN 0.007 nan 8.230 nan 0.000 0.457 57 S N -0.531 115.190 115.700 0.036 0.000 2.474 57 S HA 0.195 4.665 4.470 -0.000 0.000 0.321 57 S C 1.192 175.868 174.600 0.127 0.000 1.080 57 S CA -0.494 57.771 58.200 0.108 0.000 1.106 57 S CB 1.307 64.625 63.200 0.196 0.000 0.984 57 S HN 0.299 nan 8.310 nan 0.000 0.464 58 S N 3.113 118.873 115.700 0.101 0.000 2.447 58 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 58 S C 1.500 176.163 174.600 0.104 0.000 1.006 58 S CA 1.257 59.510 58.200 0.090 0.000 0.957 58 S CB -0.773 62.464 63.200 0.061 0.000 0.773 58 S HN 0.852 nan 8.310 nan 0.000 0.507 59 T N -2.419 112.211 114.554 0.127 0.000 3.060 59 T HA 0.203 4.553 4.350 -0.000 0.000 0.249 59 T C 0.352 175.137 174.700 0.143 0.000 1.079 59 T CA -0.541 61.627 62.100 0.112 0.000 1.013 59 T CB -0.724 68.203 68.868 0.098 0.000 0.975 59 T HN 0.417 nan 8.240 nan 0.000 0.518 60 Y N 3.460 123.813 120.300 0.088 0.000 2.717 60 Y HA 0.290 4.840 4.550 -0.000 0.000 0.330 60 Y C 0.130 176.070 175.900 0.066 0.000 1.217 60 Y CA -0.751 57.408 58.100 0.098 0.000 1.506 60 Y CB 0.300 38.805 38.460 0.075 0.000 1.268 60 Y HN 0.077 nan 8.280 nan 0.000 0.561 61 R N 4.944 124.959 120.500 -0.809 0.000 2.502 61 R HA 0.176 4.516 4.340 -0.000 0.000 0.300 61 R C -1.424 174.348 176.300 -0.881 0.000 0.984 61 R CA -1.081 54.593 56.100 -0.709 0.000 0.882 61 R CB 1.256 31.391 30.300 -0.274 0.000 1.180 61 R HN 0.639 nan 8.270 nan 0.000 0.444 62 D N 2.599 122.579 120.400 -0.700 0.000 2.389 62 D HA 0.069 4.708 4.640 -0.000 0.000 0.247 62 D C 0.593 176.829 176.300 -0.107 0.000 1.128 62 D CA 0.005 53.854 54.000 -0.251 0.000 0.884 62 D CB 1.249 42.045 40.800 -0.007 0.000 1.194 62 D HN 0.475 nan 8.370 nan 0.000 0.441 63 L N 3.156 124.368 121.223 -0.019 0.000 2.585 63 L HA 0.208 4.548 4.340 -0.000 0.000 0.226 63 L C 0.758 177.643 176.870 0.024 0.000 1.113 63 L CA -0.122 54.721 54.840 0.004 0.000 0.876 63 L CB -0.012 42.065 42.059 0.030 0.000 1.072 63 L HN 0.442 nan 8.230 nan 0.000 0.468 64 R N 0.826 121.349 120.500 0.038 0.000 3.333 64 R HA -0.210 4.130 4.340 -0.000 0.000 0.256 64 R C -0.092 176.233 176.300 0.041 0.000 1.010 64 R CA 0.618 56.743 56.100 0.042 0.000 0.680 64 R CB -1.788 28.529 30.300 0.027 0.000 1.102 64 R HN 0.269 nan 8.270 nan 0.000 0.440 65 K N -0.172 120.260 120.400 0.054 0.000 2.527 65 K HA 0.546 4.866 4.320 -0.000 0.000 0.260 65 K C -0.207 176.432 176.600 0.066 0.000 0.937 65 K CA -0.175 56.142 56.287 0.050 0.000 0.826 65 K CB 2.036 34.563 32.500 0.045 0.000 1.359 65 K HN 0.148 nan 8.250 nan 0.000 0.434 66 G N 0.870 109.705 108.800 0.059 0.000 2.521 66 G HA2 0.652 4.612 3.960 -0.000 0.000 0.323 66 G HA3 0.652 4.612 3.960 -0.000 0.000 0.323 66 G C -1.148 173.789 174.900 0.062 0.000 1.211 66 G CA -0.640 44.503 45.100 0.072 0.000 0.979 66 G HN 0.361 nan 8.290 nan 0.000 0.490 67 V N -0.681 119.270 119.914 0.062 0.000 2.760 67 V HA 0.506 4.626 4.120 -0.000 0.000 0.309 67 V C -1.622 174.418 176.094 -0.089 0.000 1.077 67 V CA -0.914 61.378 62.300 -0.013 0.000 0.910 67 V CB 1.677 33.489 31.823 -0.017 0.000 1.008 67 V HN 0.724 nan 8.190 nan 0.000 0.424 68 Y N 2.933 123.058 120.300 -0.291 0.000 2.329 68 Y HA 0.737 5.287 4.550 -0.000 0.000 0.328 68 Y C -0.832 174.756 175.900 -0.520 0.000 0.992 68 Y CA -0.816 57.065 58.100 -0.364 0.000 1.151 68 Y CB 2.086 40.417 38.460 -0.215 0.000 1.150 68 Y HN 0.446 nan 8.280 nan 0.000 0.450 69 V N 9.212 128.547 119.914 -0.966 0.000 2.284 69 V HA 0.391 4.511 4.120 -0.000 0.000 0.274 69 V C -2.372 173.168 176.094 -0.923 0.000 1.023 69 V CA -1.876 59.831 62.300 -0.988 0.000 0.808 69 V CB 0.895 31.764 31.823 -1.590 0.000 1.035 69 V HN 0.634 nan 8.190 nan 0.000 0.445 70 P HA 0.452 nan 4.420 nan 0.000 0.277 70 P C -1.188 175.797 177.300 -0.525 0.000 1.240 70 P CA -0.113 62.795 63.100 -0.321 0.000 0.798 70 P CB 0.756 32.452 31.700 -0.007 0.000 0.979 71 Y N -1.461 118.834 120.300 -0.009 0.000 2.693 71 Y HA 0.290 4.840 4.550 -0.000 0.000 0.331 71 Y C 2.154 178.079 175.900 0.041 0.000 1.092 71 Y CA -0.617 57.501 58.100 0.030 0.000 1.131 71 Y CB 0.302 38.799 38.460 0.061 0.000 1.318 71 Y HN 0.156 nan 8.280 nan 0.000 0.510 72 T N -0.220 114.473 114.554 0.232 0.000 2.759 72 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 72 T C 0.950 175.720 174.700 0.117 0.000 1.042 72 T CA 1.621 63.801 62.100 0.133 0.000 1.140 72 T CB -0.121 68.807 68.868 0.101 0.000 0.864 72 T HN 0.419 nan 8.240 nan 0.000 0.455 73 Q N -0.420 119.463 119.800 0.138 0.000 2.023 73 Q HA 0.368 4.708 4.340 -0.000 0.000 0.221 73 Q C 0.245 176.326 176.000 0.136 0.000 0.806 73 Q CA -0.084 55.788 55.803 0.115 0.000 1.052 73 Q CB 1.506 30.296 28.738 0.087 0.000 1.229 73 Q HN 0.523 nan 8.270 nan 0.000 0.440 74 G N 0.802 109.717 108.800 0.192 0.000 2.846 74 G HA2 0.694 4.654 3.960 -0.000 0.000 0.299 74 G HA3 0.694 4.654 3.960 -0.000 0.000 0.299 74 G C -1.380 173.657 174.900 0.228 0.000 1.242 74 G CA -0.451 44.774 45.100 0.209 0.000 0.800 74 G HN 0.052 nan 8.290 nan 0.000 0.538 75 K N -1.616 118.915 120.400 0.218 0.000 2.772 75 K HA 0.474 4.794 4.320 -0.000 0.000 0.292 75 K C -1.636 174.903 176.600 -0.102 0.000 1.049 75 K CA -0.939 55.296 56.287 -0.086 0.000 0.846 75 K CB 0.765 33.032 32.500 -0.388 0.000 1.514 75 K HN 1.201 nan 8.250 nan 0.000 0.373 76 W N 0.797 121.811 121.300 -0.477 0.000 2.950 76 W HA 0.791 5.451 4.660 -0.000 0.000 0.340 76 W C -1.484 174.700 176.519 -0.558 0.000 1.139 76 W CA -0.547 56.462 57.345 -0.559 0.000 1.188 76 W CB 1.556 30.496 29.460 -0.866 0.000 1.426 76 W HN 0.983 nan 8.180 nan 0.000 0.531 77 E N 1.481 121.653 120.200 -0.048 0.000 2.331 77 E HA 0.670 5.020 4.350 -0.000 0.000 0.275 77 E C -1.015 175.705 176.600 0.200 0.000 0.895 77 E CA -0.570 55.778 56.400 -0.086 0.000 0.753 77 E CB 2.214 31.827 29.700 -0.146 0.000 1.216 77 E HN 0.833 nan 8.360 nan 0.000 0.434 78 G N 2.156 111.087 108.800 0.219 0.000 2.645 78 G HA2 0.401 4.360 3.960 -0.000 0.000 0.292 78 G HA3 0.401 4.360 3.960 -0.000 0.000 0.292 78 G C -1.426 173.575 174.900 0.169 0.000 1.415 78 G CA -0.751 44.490 45.100 0.236 0.000 0.785 78 G HN 0.501 nan 8.290 nan 0.000 0.483 79 E N 0.109 120.397 120.200 0.146 0.000 2.145 79 E HA 0.417 4.766 4.350 -0.000 0.000 0.270 79 E C -0.476 176.218 176.600 0.158 0.000 0.906 79 E CA -0.466 56.012 56.400 0.130 0.000 0.761 79 E CB 2.415 32.178 29.700 0.106 0.000 1.116 79 E HN 0.245 nan 8.360 nan 0.000 0.408 80 L N 2.440 123.752 121.223 0.148 0.000 2.349 80 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 80 L C 0.692 177.661 176.870 0.165 0.000 1.115 80 L CA -0.010 54.921 54.840 0.152 0.000 0.820 80 L CB 0.881 43.013 42.059 0.122 0.000 1.135 80 L HN 0.651 nan 8.230 nan 0.000 0.445 81 G N 0.621 109.533 108.800 0.188 0.000 2.687 81 G HA2 0.660 4.620 3.960 -0.000 0.000 0.291 81 G HA3 0.660 4.620 3.960 -0.000 0.000 0.291 81 G C -1.175 173.801 174.900 0.127 0.000 1.420 81 G CA -0.277 44.915 45.100 0.153 0.000 0.796 81 G HN 0.522 nan 8.290 nan 0.000 0.485 82 T N -1.971 112.610 114.554 0.045 0.000 2.916 82 T HA 0.778 5.128 4.350 -0.000 0.000 0.292 82 T C -1.312 173.468 174.700 0.134 0.000 1.055 82 T CA -0.658 61.500 62.100 0.097 0.000 1.009 82 T CB 2.850 71.748 68.868 0.050 0.000 1.118 82 T HN 0.576 nan 8.240 nan 0.000 0.497 83 D N -0.281 120.225 120.400 0.177 0.000 2.713 83 D HA 0.338 4.978 4.640 -0.000 0.000 0.306 83 D C -1.136 175.256 176.300 0.153 0.000 1.299 83 D CA -0.666 53.452 54.000 0.195 0.000 0.823 83 D CB 1.750 42.735 40.800 0.309 0.000 1.353 83 D HN 0.652 nan 8.370 nan 0.000 0.447 84 L N 1.156 122.459 121.223 0.134 0.000 2.305 84 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 84 L C -0.236 176.703 176.870 0.114 0.000 1.085 84 L CA -0.626 54.278 54.840 0.106 0.000 0.813 84 L CB 1.286 43.393 42.059 0.081 0.000 1.157 84 L HN 0.074 nan 8.230 nan 0.000 0.436 85 V N 2.383 122.377 119.914 0.133 0.000 2.604 85 V HA 0.557 4.676 4.120 -0.000 0.000 0.305 85 V C -0.208 175.954 176.094 0.113 0.000 1.043 85 V CA -0.403 61.981 62.300 0.142 0.000 0.888 85 V CB 2.012 33.976 31.823 0.235 0.000 0.995 85 V HN 0.808 nan 8.190 nan 0.000 0.429 86 S N 3.270 119.008 115.700 0.063 0.000 2.627 86 S HA 0.789 5.259 4.470 -0.000 0.000 0.283 86 S C -1.199 173.408 174.600 0.011 0.000 1.127 86 S CA -0.565 57.663 58.200 0.046 0.000 0.863 86 S CB 1.548 64.762 63.200 0.024 0.000 1.121 86 S HN 0.556 nan 8.310 nan 0.000 0.479 87 I N 3.715 124.295 120.570 0.016 0.000 2.495 87 I HA 0.306 4.476 4.170 -0.000 0.000 0.277 87 I C -1.955 174.151 176.117 -0.019 0.000 1.045 87 I CA -2.109 59.190 61.300 -0.002 0.000 1.135 87 I CB 1.941 39.955 38.000 0.022 0.000 1.241 87 I HN 0.448 nan 8.210 nan 0.000 0.469 88 P HA -0.201 nan 4.420 nan 0.000 0.217 88 P C 0.603 177.732 177.300 -0.284 0.000 1.158 88 P CA 1.633 64.604 63.100 -0.215 0.000 0.887 88 P CB 0.037 31.542 31.700 -0.325 0.000 0.792 89 H N -1.173 117.920 119.070 0.039 0.000 2.579 89 H HA 0.498 5.053 4.556 -0.000 0.000 0.289 89 H C 1.044 176.408 175.328 0.060 0.000 1.270 89 H CA 0.115 56.191 56.048 0.047 0.000 1.060 89 H CB -0.313 29.474 29.762 0.042 0.000 1.554 89 H HN 0.130 nan 8.280 nan 0.000 0.515 90 G N 0.902 109.775 108.800 0.122 0.000 3.166 90 G HA2 0.329 4.288 3.960 -0.000 0.000 0.267 90 G HA3 0.329 4.288 3.960 -0.000 0.000 0.267 90 G C -2.619 172.352 174.900 0.117 0.000 1.256 90 G CA -1.264 43.912 45.100 0.127 0.000 0.859 90 G HN -0.045 nan 8.290 nan 0.000 0.590 91 P HA 0.120 nan 4.420 nan 0.000 0.272 91 P C -0.672 176.662 177.300 0.057 0.000 1.230 91 P CA -0.222 62.938 63.100 0.100 0.000 0.788 91 P CB 0.781 32.541 31.700 0.100 0.000 0.949 92 N N 1.248 119.973 118.700 0.041 0.000 3.178 92 N HA 0.239 4.979 4.740 -0.000 0.000 0.300 92 N C -0.590 174.931 175.510 0.018 0.000 1.242 92 N CA -0.275 52.788 53.050 0.023 0.000 1.192 92 N CB -0.910 37.587 38.487 0.016 0.000 1.463 92 N HN 0.218 nan 8.380 nan 0.000 0.539 93 V N -1.933 117.990 119.914 0.016 0.000 3.159 93 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 93 V C -0.233 175.866 176.094 0.008 0.000 1.190 93 V CA -0.799 61.503 62.300 0.004 0.000 1.037 93 V CB 1.812 33.626 31.823 -0.016 0.000 1.060 93 V HN 0.090 nan 8.190 nan 0.000 0.437 94 T N 2.122 116.676 114.554 -0.000 0.000 2.861 94 T HA 0.723 5.073 4.350 -0.000 0.000 0.287 94 T C -0.596 174.100 174.700 -0.007 0.000 1.003 94 T CA -0.238 61.870 62.100 0.013 0.000 0.977 94 T CB 1.465 70.344 68.868 0.019 0.000 0.996 94 T HN 1.629 nan 8.240 nan 0.000 0.448 95 V N 2.359 122.277 119.914 0.007 0.000 2.769 95 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 95 V C -0.418 175.690 176.094 0.023 0.000 1.061 95 V CA -1.397 60.882 62.300 -0.035 0.000 0.931 95 V CB 1.866 33.598 31.823 -0.151 0.000 1.010 95 V HN 0.862 nan 8.190 nan 0.000 0.433 96 R N 3.833 124.336 120.500 0.006 0.000 2.210 96 R HA 0.742 5.082 4.340 -0.000 0.000 0.338 96 R C -0.192 176.143 176.300 0.058 0.000 1.062 96 R CA 0.403 56.530 56.100 0.045 0.000 0.902 96 R CB 0.580 30.895 30.300 0.026 0.000 1.050 96 R HN 1.170 nan 8.270 nan 0.000 0.461 97 A N 4.393 127.299 122.820 0.143 0.000 2.355 97 A HA 0.399 4.719 4.320 -0.000 0.000 0.324 97 A C -0.763 176.957 177.584 0.228 0.000 1.117 97 A CA -1.043 51.122 52.037 0.214 0.000 0.785 97 A CB 1.000 20.252 19.000 0.420 0.000 1.254 97 A HN 0.796 nan 8.150 nan 0.000 0.453 98 N N 0.564 119.395 118.700 0.218 0.000 2.458 98 N HA 0.259 4.999 4.740 -0.000 0.000 0.258 98 N C -0.813 174.862 175.510 0.274 0.000 1.219 98 N CA 0.834 54.010 53.050 0.210 0.000 0.902 98 N CB 0.407 39.003 38.487 0.181 0.000 1.076 98 N HN 0.520 nan 8.380 nan 0.000 0.455 99 I N 0.807 121.483 120.570 0.177 0.000 2.534 99 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 99 I C -0.292 175.857 176.117 0.052 0.000 1.077 99 I CA -1.020 60.288 61.300 0.014 0.000 1.051 99 I CB 1.937 39.884 38.000 -0.088 0.000 1.234 99 I HN 0.365 nan 8.210 nan 0.000 0.425 100 A N 5.056 127.866 122.820 -0.017 0.000 2.310 100 A HA 0.730 5.050 4.320 -0.000 0.000 0.300 100 A C 0.349 177.912 177.584 -0.034 0.000 1.269 100 A CA -0.368 51.699 52.037 0.049 0.000 0.909 100 A CB 0.299 19.382 19.000 0.140 0.000 1.144 100 A HN 0.805 nan 8.150 nan 0.000 0.540 101 A N 4.027 126.897 122.820 0.083 0.000 2.350 101 A HA 0.529 4.848 4.320 -0.000 0.000 0.293 101 A C 0.091 177.710 177.584 0.059 0.000 1.231 101 A CA -0.262 51.828 52.037 0.088 0.000 0.883 101 A CB -0.391 18.661 19.000 0.087 0.000 1.133 101 A HN 0.767 nan 8.150 nan 0.000 0.533 102 I N 3.300 123.882 120.570 0.021 0.000 2.396 102 I HA 0.142 4.311 4.170 -0.000 0.000 0.289 102 I C 1.411 177.580 176.117 0.086 0.000 1.056 102 I CA 0.272 61.599 61.300 0.044 0.000 1.365 102 I CB 1.337 39.323 38.000 -0.023 0.000 1.407 102 I HN 0.832 nan 8.210 nan 0.000 0.509 103 T N 0.739 115.346 114.554 0.088 0.000 2.975 103 T HA 0.258 4.608 4.350 -0.000 0.000 0.257 103 T C 0.235 174.974 174.700 0.065 0.000 1.003 103 T CA -0.286 61.849 62.100 0.057 0.000 0.932 103 T CB 0.346 69.240 68.868 0.043 0.000 1.087 103 T HN 0.626 nan 8.240 nan 0.000 0.512 104 E N 0.899 121.147 120.200 0.080 0.000 2.352 104 E HA 0.536 4.885 4.350 -0.000 0.000 0.280 104 E C -1.603 175.030 176.600 0.054 0.000 0.930 104 E CA -0.601 55.842 56.400 0.073 0.000 0.765 104 E CB 2.018 31.752 29.700 0.057 0.000 1.219 104 E HN 0.324 nan 8.360 nan 0.000 0.434 105 S N 2.852 118.593 115.700 0.068 0.000 2.565 105 S HA 0.522 4.991 4.470 -0.000 0.000 0.269 105 S C -1.690 172.955 174.600 0.074 0.000 1.153 105 S CA -0.966 57.252 58.200 0.030 0.000 0.835 105 S CB 1.996 65.172 63.200 -0.040 0.000 1.122 105 S HN 0.498 nan 8.310 nan 0.000 0.462 106 D N 0.338 120.792 120.400 0.090 0.000 2.970 106 D HA 0.291 4.931 4.640 -0.000 0.000 0.230 106 D C -0.843 175.560 176.300 0.171 0.000 1.276 106 D CA -0.395 53.679 54.000 0.124 0.000 0.910 106 D CB 1.257 42.119 40.800 0.104 0.000 1.590 106 D HN 0.803 nan 8.370 nan 0.000 0.551 107 K N 2.058 122.562 120.400 0.173 0.000 3.088 107 K HA -0.246 4.073 4.320 -0.000 0.000 0.273 107 K C 0.196 176.897 176.600 0.169 0.000 1.111 107 K CA 0.763 57.151 56.287 0.169 0.000 0.803 107 K CB -1.334 31.248 32.500 0.137 0.000 1.226 107 K HN 0.429 nan 8.250 nan 0.000 0.485 108 F N 0.246 120.186 119.950 -0.017 0.000 2.387 108 F HA 0.269 4.796 4.527 -0.000 0.000 0.278 108 F C 0.585 176.350 175.800 -0.060 0.000 1.010 108 F CA -0.043 57.895 58.000 -0.103 0.000 1.236 108 F CB 0.326 39.174 39.000 -0.254 0.000 1.137 108 F HN -0.103 nan 8.300 nan 0.000 0.604 109 F N 2.220 122.179 119.950 0.014 0.000 2.471 109 F HA 0.287 4.813 4.527 -0.000 0.000 0.353 109 F C 0.149 175.923 175.800 -0.043 0.000 1.113 109 F CA -0.431 57.429 58.000 -0.233 0.000 1.262 109 F CB -0.010 38.840 39.000 -0.249 0.000 1.146 109 F HN -0.216 nan 8.300 nan 0.000 0.578 110 I N 2.579 123.076 120.570 -0.123 0.000 2.354 110 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 110 I C -0.048 175.844 176.117 -0.376 0.000 0.989 110 I CA -0.895 60.310 61.300 -0.157 0.000 1.188 110 I CB 1.200 39.093 38.000 -0.179 0.000 1.342 110 I HN 0.449 nan 8.210 nan 0.000 0.457 111 N N 4.569 122.786 118.700 -0.805 0.000 2.438 111 N HA 0.220 4.960 4.740 -0.000 0.000 0.267 111 N C 0.768 175.969 175.510 -0.515 0.000 1.222 111 N CA 1.472 53.810 53.050 -1.186 0.000 0.930 111 N CB 0.612 38.234 38.487 -1.441 0.000 1.083 111 N HN 0.865 nan 8.380 nan 0.000 0.476 112 G N 1.430 110.014 108.800 -0.361 0.000 2.195 112 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 112 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 112 G C 0.197 175.022 174.900 -0.124 0.000 0.990 112 G CA 0.282 45.268 45.100 -0.191 0.000 0.639 112 G HN 0.968 nan 8.290 nan 0.000 0.514 113 S N -0.621 114.950 115.700 -0.215 0.000 2.632 113 S HA 0.519 4.989 4.470 -0.000 0.000 0.267 113 S C 0.642 175.098 174.600 -0.240 0.000 1.276 113 S CA 0.370 58.406 58.200 -0.273 0.000 0.998 113 S CB 1.608 64.442 63.200 -0.610 0.000 0.953 113 S HN 0.413 nan 8.310 nan 0.000 0.547 114 N N 0.857 119.366 118.700 -0.318 0.000 2.282 114 N HA 0.175 4.915 4.740 -0.000 0.000 0.240 114 N C -0.696 174.450 175.510 -0.607 0.000 1.182 114 N CA -0.552 52.205 53.050 -0.488 0.000 0.874 114 N CB 0.341 38.603 38.487 -0.374 0.000 1.126 114 N HN 0.820 nan 8.380 nan 0.000 0.516 115 W N -0.158 120.881 121.300 -0.435 0.000 2.799 115 W HA 0.518 5.177 4.660 -0.000 0.000 0.349 115 W C -0.711 175.727 176.519 -0.134 0.000 1.100 115 W CA -0.657 56.450 57.345 -0.395 0.000 1.174 115 W CB 0.717 29.979 29.460 -0.330 0.000 1.427 115 W HN -0.136 nan 8.180 nan 0.000 0.547 116 E N 0.864 121.248 120.200 0.307 0.000 2.715 116 E HA 0.373 4.722 4.350 -0.000 0.000 0.224 116 E C 0.397 177.257 176.600 0.434 0.000 0.962 116 E CA 0.007 56.526 56.400 0.200 0.000 1.145 116 E CB 1.536 31.258 29.700 0.037 0.000 1.083 116 E HN 0.686 nan 8.360 nan 0.000 0.506 117 G N 0.172 109.301 108.800 0.549 0.000 2.488 117 G HA2 0.547 4.507 3.960 -0.000 0.000 0.301 117 G HA3 0.547 4.507 3.960 -0.000 0.000 0.301 117 G C -1.874 173.148 174.900 0.203 0.000 1.339 117 G CA -0.713 44.608 45.100 0.369 0.000 0.803 117 G HN 0.048 nan 8.290 nan 0.000 0.482 118 I N -0.377 120.264 120.570 0.118 0.000 2.619 118 I HA 0.665 4.835 4.170 -0.000 0.000 0.292 118 I C -1.632 174.573 176.117 0.147 0.000 1.100 118 I CA -1.199 60.127 61.300 0.045 0.000 1.043 118 I CB 2.079 40.130 38.000 0.083 0.000 1.239 118 I HN 0.484 nan 8.210 nan 0.000 0.420 119 L N 7.779 129.025 121.223 0.038 0.000 2.301 119 L HA 0.639 4.978 4.340 -0.000 0.000 0.278 119 L C -0.021 176.817 176.870 -0.053 0.000 1.022 119 L CA -0.082 54.734 54.840 -0.040 0.000 0.854 119 L CB 0.979 42.869 42.059 -0.281 0.000 1.226 119 L HN 0.624 nan 8.230 nan 0.000 0.429 120 G N 5.181 114.005 108.800 0.039 0.000 2.351 120 G HA2 0.384 4.344 3.960 -0.000 0.000 0.287 120 G HA3 0.384 4.344 3.960 -0.000 0.000 0.287 120 G C 0.444 175.340 174.900 -0.006 0.000 1.159 120 G CA -0.370 44.754 45.100 0.039 0.000 0.929 120 G HN 0.733 nan 8.290 nan 0.000 0.435 121 L N 1.988 123.165 121.223 -0.076 0.000 2.640 121 L HA 0.251 4.591 4.340 -0.000 0.000 0.230 121 L C 1.938 178.788 176.870 -0.034 0.000 1.123 121 L CA -0.120 54.630 54.840 -0.150 0.000 0.900 121 L CB -0.009 41.766 42.059 -0.474 0.000 1.146 121 L HN 0.592 nan 8.230 nan 0.000 0.484 122 A N -0.769 122.023 122.820 -0.046 0.000 2.296 122 A HA 0.350 4.670 4.320 -0.000 0.000 0.276 122 A C -0.625 176.750 177.584 -0.347 0.000 1.356 122 A CA -0.015 51.835 52.037 -0.312 0.000 0.825 122 A CB 0.021 18.897 19.000 -0.208 0.000 1.308 122 A HN 0.078 nan 8.150 nan 0.000 0.515 123 Y N -2.174 118.031 120.300 -0.158 0.000 2.392 123 Y HA 0.455 5.005 4.550 -0.000 0.000 0.323 123 Y C 1.646 177.542 175.900 -0.008 0.000 1.291 123 Y CA 0.221 58.290 58.100 -0.052 0.000 1.345 123 Y CB 0.968 39.398 38.460 -0.051 0.000 1.320 123 Y HN 0.647 nan 8.280 nan 0.000 0.518 124 A N 0.429 123.379 122.820 0.217 0.000 1.978 124 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 124 A C 1.937 179.586 177.584 0.109 0.000 1.170 124 A CA 1.942 54.060 52.037 0.134 0.000 0.636 124 A CB -0.702 18.371 19.000 0.122 0.000 0.810 124 A HN 0.895 nan 8.150 nan 0.000 0.448 125 E N 0.335 120.613 120.200 0.131 0.000 2.171 125 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 125 E C 1.486 178.151 176.600 0.108 0.000 0.997 125 E CA 1.734 58.206 56.400 0.121 0.000 0.810 125 E CB -0.342 29.461 29.700 0.171 0.000 0.738 125 E HN 0.825 nan 8.360 nan 0.000 0.467 126 I N -3.173 117.431 120.570 0.058 0.000 4.025 126 I HA 0.461 4.631 4.170 -0.000 0.000 0.336 126 I C 0.525 176.634 176.117 -0.013 0.000 1.390 126 I CA -0.467 60.819 61.300 -0.022 0.000 1.099 126 I CB 0.248 38.087 38.000 -0.268 0.000 1.049 126 I HN -0.050 nan 8.210 nan 0.000 0.394 127 A N 1.839 124.677 122.820 0.030 0.000 2.462 127 A HA 0.496 4.816 4.320 -0.000 0.000 0.243 127 A C 0.093 177.699 177.584 0.038 0.000 1.076 127 A CA -0.015 52.054 52.037 0.053 0.000 0.773 127 A CB 0.195 19.241 19.000 0.078 0.000 1.010 127 A HN 0.533 nan 8.150 nan 0.000 0.493 128 R N 2.298 122.818 120.500 0.033 0.000 2.604 128 R HA 0.438 4.778 4.340 -0.000 0.000 0.287 128 R C -1.820 174.495 176.300 0.026 0.000 0.970 128 R CA -1.596 54.501 56.100 -0.005 0.000 0.946 128 R CB 1.257 31.501 30.300 -0.092 0.000 1.127 128 R HN 0.554 nan 8.270 nan 0.000 0.473 129 P HA -0.031 nan 4.420 nan 0.000 0.230 129 P C -0.892 176.411 177.300 0.006 0.000 1.168 129 P CA 0.931 64.028 63.100 -0.006 0.000 0.793 129 P CB 0.289 31.990 31.700 0.001 0.000 0.851 130 D N -1.878 118.535 120.400 0.023 0.000 2.677 130 D HA 0.099 4.739 4.640 -0.000 0.000 0.298 130 D C -0.079 176.245 176.300 0.040 0.000 1.250 130 D CA -0.649 53.367 54.000 0.027 0.000 0.888 130 D CB -0.288 40.524 40.800 0.021 0.000 1.397 130 D HN -0.309 nan 8.370 nan 0.000 0.461 131 D N -0.895 119.530 120.400 0.041 0.000 2.378 131 D HA -0.092 4.548 4.640 -0.000 0.000 0.227 131 D C 1.187 177.517 176.300 0.050 0.000 1.012 131 D CA 0.766 54.797 54.000 0.051 0.000 0.905 131 D CB -0.383 40.447 40.800 0.050 0.000 0.895 131 D HN 0.283 nan 8.370 nan 0.000 0.532 132 S N -0.744 114.982 115.700 0.043 0.000 2.527 132 S HA 0.017 4.487 4.470 -0.000 0.000 0.222 132 S C 0.766 175.396 174.600 0.051 0.000 0.985 132 S CA -0.617 57.608 58.200 0.042 0.000 0.921 132 S CB -0.451 62.768 63.200 0.032 0.000 0.772 132 S HN 0.225 nan 8.310 nan 0.000 0.529 133 L N 3.145 124.405 121.223 0.062 0.000 2.342 133 L HA 0.367 4.706 4.340 -0.000 0.000 0.285 133 L C 0.169 177.092 176.870 0.089 0.000 1.095 133 L CA -0.145 54.741 54.840 0.077 0.000 0.843 133 L CB 0.455 42.568 42.059 0.090 0.000 1.201 133 L HN 0.262 nan 8.230 nan 0.000 0.445 134 E N 6.883 127.133 120.200 0.083 0.000 2.351 134 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 134 E C -2.162 174.503 176.600 0.108 0.000 1.031 134 E CA -1.550 54.899 56.400 0.081 0.000 0.911 134 E CB 0.607 30.340 29.700 0.055 0.000 0.986 134 E HN 0.414 nan 8.360 nan 0.000 0.446 135 P HA -0.067 nan 4.420 nan 0.000 0.270 135 P C 0.034 177.423 177.300 0.149 0.000 1.223 135 P CA -0.120 63.070 63.100 0.150 0.000 0.785 135 P CB 0.370 32.147 31.700 0.127 0.000 0.923 136 F N 2.007 121.983 119.950 0.043 0.000 2.065 136 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 136 F C 1.996 177.782 175.800 -0.023 0.000 1.112 136 F CA 1.634 59.618 58.000 -0.027 0.000 1.212 136 F CB -0.885 38.018 39.000 -0.163 0.000 0.975 136 F HN 0.213 nan 8.300 nan 0.000 0.476 137 F N 1.252 121.113 119.950 -0.149 0.000 2.216 137 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 137 F C 2.003 177.682 175.800 -0.202 0.000 1.085 137 F CA 2.061 59.917 58.000 -0.239 0.000 1.326 137 F CB -0.684 38.280 39.000 -0.059 0.000 1.027 137 F HN 0.028 nan 8.300 nan 0.000 0.497 138 D N -0.833 119.581 120.400 0.023 0.000 2.097 138 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 138 D C 2.396 178.613 176.300 -0.138 0.000 0.989 138 D CA 1.830 55.828 54.000 -0.002 0.000 0.827 138 D CB -0.311 40.529 40.800 0.066 0.000 0.966 138 D HN 0.135 nan 8.370 nan 0.000 0.456 139 S N 0.212 115.799 115.700 -0.187 0.000 2.383 139 S HA -0.158 4.311 4.470 -0.000 0.000 0.229 139 S C 1.828 176.211 174.600 -0.362 0.000 1.030 139 S CA 0.526 58.588 58.200 -0.229 0.000 1.002 139 S CB -0.322 62.764 63.200 -0.190 0.000 0.829 139 S HN 0.205 nan 8.310 nan 0.000 0.467 140 L N 1.806 122.658 121.223 -0.618 0.000 2.046 140 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 140 L C 2.143 178.728 176.870 -0.475 0.000 1.077 140 L CA 1.517 55.959 54.840 -0.663 0.000 0.747 140 L CB -0.531 40.928 42.059 -1.001 0.000 0.896 140 L HN 0.126 nan 8.230 nan 0.000 0.432 141 V N -0.176 119.462 119.914 -0.460 0.000 2.379 141 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 141 V C 2.608 178.596 176.094 -0.177 0.000 1.044 141 V CA 2.008 64.141 62.300 -0.278 0.000 1.036 141 V CB -0.668 31.055 31.823 -0.166 0.000 0.664 141 V HN 0.521 nan 8.190 nan 0.000 0.453 142 K N -0.153 120.152 120.400 -0.159 0.000 2.148 142 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 142 K C 2.053 178.571 176.600 -0.136 0.000 1.050 142 K CA 1.515 57.734 56.287 -0.112 0.000 0.942 142 K CB -0.020 32.430 32.500 -0.083 0.000 0.724 142 K HN 0.516 nan 8.250 nan 0.000 0.446 143 Q N -0.273 119.424 119.800 -0.171 0.000 2.384 143 Q HA 0.043 4.382 4.340 -0.000 0.000 0.207 143 Q C 0.222 176.103 176.000 -0.198 0.000 0.904 143 Q CA 0.656 56.361 55.803 -0.162 0.000 0.933 143 Q CB 1.222 29.873 28.738 -0.144 0.000 1.077 143 Q HN 0.386 nan 8.270 nan 0.000 0.522 144 T N -3.790 110.626 114.554 -0.230 0.000 2.693 144 T HA 0.250 4.600 4.350 -0.000 0.000 0.278 144 T C 0.231 174.751 174.700 -0.300 0.000 0.994 144 T CA -0.794 61.157 62.100 -0.249 0.000 1.033 144 T CB 0.991 69.764 68.868 -0.157 0.000 1.342 144 T HN 0.005 nan 8.240 nan 0.000 0.538 145 H N -0.463 118.583 119.070 -0.040 0.000 2.517 145 H HA 0.368 4.924 4.556 -0.000 0.000 0.282 145 H C 0.223 175.547 175.328 -0.006 0.000 1.023 145 H CA -0.065 55.972 56.048 -0.018 0.000 1.169 145 H CB -0.138 29.620 29.762 -0.006 0.000 1.454 145 H HN 0.256 nan 8.280 nan 0.000 0.556 146 V N 4.090 124.028 119.914 0.040 0.000 2.529 146 V HA 0.031 4.151 4.120 -0.000 0.000 0.292 146 V C -1.733 174.393 176.094 0.053 0.000 1.028 146 V CA -1.123 61.202 62.300 0.041 0.000 1.074 146 V CB 0.749 32.544 31.823 -0.046 0.000 0.958 146 V HN 0.152 nan 8.190 nan 0.000 0.481 147 P HA 0.059 nan 4.420 nan 0.000 0.269 147 P C -0.062 177.350 177.300 0.187 0.000 1.209 147 P CA -0.276 62.909 63.100 0.141 0.000 0.776 147 P CB 0.309 32.105 31.700 0.161 0.000 0.876 148 N N 2.872 121.689 118.700 0.195 0.000 3.193 148 N HA 0.148 4.888 4.740 -0.000 0.000 0.312 148 N C -0.726 174.987 175.510 0.339 0.000 1.261 148 N CA 0.045 53.284 53.050 0.316 0.000 1.208 148 N CB -1.246 37.382 38.487 0.236 0.000 1.471 148 N HN 0.355 nan 8.380 nan 0.000 0.548 149 L N -1.233 120.224 121.223 0.389 0.000 2.653 149 L HA 0.756 5.095 4.340 -0.000 0.000 0.257 149 L C -1.612 175.403 176.870 0.241 0.000 0.969 149 L CA -1.175 53.774 54.840 0.180 0.000 0.869 149 L CB 1.387 43.472 42.059 0.044 0.000 1.439 149 L HN -0.001 nan 8.230 nan 0.000 0.414 150 F N 0.057 119.952 119.950 -0.092 0.000 2.626 150 F HA 0.942 5.469 4.527 -0.000 0.000 0.311 150 F C -0.858 174.867 175.800 -0.126 0.000 1.088 150 F CA -0.388 57.536 58.000 -0.126 0.000 0.949 150 F CB 1.656 40.507 39.000 -0.249 0.000 1.322 150 F HN 0.722 nan 8.300 nan 0.000 0.461 151 S N 1.806 117.490 115.700 -0.027 0.000 2.548 151 S HA 0.862 5.331 4.470 -0.000 0.000 0.286 151 S C -1.583 173.024 174.600 0.011 0.000 1.098 151 S CA -0.831 57.253 58.200 -0.194 0.000 0.930 151 S CB 1.905 64.805 63.200 -0.500 0.000 1.070 151 S HN 0.875 nan 8.310 nan 0.000 0.480 152 L N 1.762 122.961 121.223 -0.039 0.000 2.381 152 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 152 L C -0.505 176.432 176.870 0.111 0.000 0.988 152 L CA -0.372 54.502 54.840 0.057 0.000 0.824 152 L CB 2.106 44.201 42.059 0.060 0.000 1.263 152 L HN 0.775 nan 8.230 nan 0.000 0.410 153 Q N 4.918 124.812 119.800 0.158 0.000 2.413 153 Q HA 0.479 4.819 4.340 -0.000 0.000 0.258 153 Q C -1.591 174.383 176.000 -0.043 0.000 1.037 153 Q CA -0.561 55.333 55.803 0.151 0.000 0.764 153 Q CB 1.210 30.040 28.738 0.154 0.000 1.217 153 Q HN 0.611 nan 8.270 nan 0.000 0.490 154 L N 3.290 124.430 121.223 -0.138 0.000 2.275 154 L HA 0.348 4.688 4.340 -0.000 0.000 0.288 154 L C 0.446 177.259 176.870 -0.095 0.000 1.046 154 L CA -0.701 53.921 54.840 -0.364 0.000 0.805 154 L CB 1.032 42.696 42.059 -0.659 0.000 1.193 154 L HN 0.772 nan 8.230 nan 0.000 0.426 155 c N 0.994 119.610 118.600 0.027 0.000 2.992 155 c HA 0.283 4.853 4.570 -0.000 0.000 0.277 155 c C 1.496 175.670 174.090 0.140 0.000 1.564 155 c CA 0.444 56.823 56.329 0.084 0.000 1.722 155 c CB -0.496 42.052 42.510 0.063 0.000 1.895 155 c HN 1.113 nan 8.230 nan 0.000 0.701 156 G N 1.415 110.330 108.800 0.193 0.000 2.367 156 G HA2 0.304 4.264 3.960 -0.000 0.000 0.295 156 G HA3 0.304 4.264 3.960 -0.000 0.000 0.295 156 G C 0.305 175.236 174.900 0.052 0.000 1.019 156 G CA 0.452 45.623 45.100 0.117 0.000 1.224 156 G HN 2.072 nan 8.290 nan 0.000 0.510 169 S N 0.507 116.188 115.700 -0.032 0.000 2.474 169 S HA 0.519 4.989 4.470 -0.000 0.000 0.276 169 S C 0.070 174.638 174.600 -0.053 0.000 1.227 169 S CA 0.152 58.326 58.200 -0.043 0.000 1.050 169 S CB -0.272 62.911 63.200 -0.028 0.000 0.939 169 S HN 1.848 nan 8.310 nan 0.000 0.490 170 V N 3.133 122.988 119.914 -0.097 0.000 3.096 170 V HA 1.068 5.188 4.120 -0.000 0.000 0.319 170 V C 0.595 176.665 176.094 -0.041 0.000 1.082 170 V CA -0.234 62.023 62.300 -0.072 0.000 1.022 170 V CB 1.139 32.865 31.823 -0.162 0.000 1.103 170 V HN 0.913 nan 8.190 nan 0.000 0.455 171 G N -0.955 107.899 108.800 0.090 0.000 2.708 171 G HA2 0.908 4.868 3.960 -0.000 0.000 0.289 171 G HA3 0.908 4.868 3.960 -0.000 0.000 0.289 171 G C -0.500 174.507 174.900 0.178 0.000 1.416 171 G CA -0.329 44.828 45.100 0.096 0.000 0.829 171 G HN 1.686 nan 8.290 nan 0.000 0.480 172 G N -1.485 107.361 108.800 0.076 0.000 2.340 172 G HA2 0.578 4.538 3.960 -0.000 0.000 0.299 172 G HA3 0.578 4.538 3.960 -0.000 0.000 0.299 172 G C -1.458 173.439 174.900 -0.006 0.000 1.291 172 G CA -0.073 45.032 45.100 0.007 0.000 0.841 172 G HN 1.172 nan 8.290 nan 0.000 0.500 173 S N -0.203 115.493 115.700 -0.006 0.000 2.571 173 S HA 0.629 5.099 4.470 -0.000 0.000 0.284 173 S C -0.544 174.079 174.600 0.039 0.000 1.128 173 S CA -0.484 57.729 58.200 0.022 0.000 0.970 173 S CB 1.627 64.850 63.200 0.039 0.000 1.039 173 S HN 0.739 nan 8.310 nan 0.000 0.485 174 M N 4.990 124.613 119.600 0.038 0.000 2.044 174 M HA 0.474 4.954 4.480 -0.000 0.000 0.333 174 M C -1.613 174.735 176.300 0.079 0.000 1.004 174 M CA -0.667 54.663 55.300 0.050 0.000 0.954 174 M CB 0.161 32.759 32.600 -0.004 0.000 1.468 174 M HN 0.447 nan 8.290 nan 0.000 0.414 175 I N 6.573 127.196 120.570 0.089 0.000 2.301 175 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 175 I C -0.133 176.015 176.117 0.051 0.000 1.046 175 I CA -0.421 60.895 61.300 0.027 0.000 1.282 175 I CB 0.310 38.258 38.000 -0.086 0.000 1.409 175 I HN 0.596 nan 8.210 nan 0.000 0.484 176 I N 5.541 126.187 120.570 0.126 0.000 2.312 176 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 176 I C 1.224 177.478 176.117 0.228 0.000 1.031 176 I CA 0.117 61.564 61.300 0.245 0.000 1.293 176 I CB 0.535 38.687 38.000 0.253 0.000 1.403 176 I HN 0.890 nan 8.210 nan 0.000 0.484 177 G N 4.349 113.299 108.800 0.250 0.000 2.159 177 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.227 177 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.227 177 G C 0.333 175.297 174.900 0.107 0.000 0.986 177 G CA -0.146 45.099 45.100 0.240 0.000 0.651 177 G HN 1.161 nan 8.290 nan 0.000 0.523 178 G N -1.205 107.470 108.800 -0.208 0.000 2.489 178 G HA2 0.640 4.600 3.960 -0.000 0.000 0.305 178 G HA3 0.640 4.600 3.960 -0.000 0.000 0.305 178 G C -1.379 173.232 174.900 -0.481 0.000 1.311 178 G CA -0.380 44.455 45.100 -0.441 0.000 0.813 178 G HN 0.757 nan 8.290 nan 0.000 0.480 179 I N 0.416 120.749 120.570 -0.394 0.000 2.646 179 I HA 0.434 4.604 4.170 -0.000 0.000 0.299 179 I C -1.381 174.570 176.117 -0.277 0.000 1.036 179 I CA -0.754 60.437 61.300 -0.181 0.000 1.074 179 I CB 2.422 40.404 38.000 -0.030 0.000 1.258 179 I HN 0.349 nan 8.210 nan 0.000 0.430 180 D N 3.798 124.128 120.400 -0.117 0.000 2.471 180 D HA 0.235 4.875 4.640 -0.000 0.000 0.245 180 D C 0.731 176.921 176.300 -0.183 0.000 1.116 180 D CA -0.331 53.579 54.000 -0.151 0.000 0.853 180 D CB 0.844 41.617 40.800 -0.045 0.000 1.123 180 D HN 0.454 nan 8.370 nan 0.000 0.540 181 H N 1.656 120.757 119.070 0.051 0.000 2.491 181 H HA -0.085 4.471 4.556 -0.000 0.000 0.290 181 H C 1.856 176.984 175.328 -0.334 0.000 1.050 181 H CA 1.184 57.122 56.048 -0.184 0.000 1.309 181 H CB 0.016 29.687 29.762 -0.151 0.000 1.392 181 H HN 0.421 nan 8.280 nan 0.000 0.554 182 S N 0.710 116.349 115.700 -0.102 0.000 2.469 182 S HA -0.050 4.420 4.470 -0.000 0.000 0.238 182 S C 1.931 176.433 174.600 -0.163 0.000 0.998 182 S CA 0.466 58.596 58.200 -0.117 0.000 0.957 182 S CB -0.560 62.605 63.200 -0.058 0.000 0.764 182 S HN 0.317 nan 8.310 nan 0.000 0.514 183 L N 0.252 121.323 121.223 -0.254 0.000 2.558 183 L HA 0.311 4.651 4.340 -0.000 0.000 0.225 183 L C 0.430 177.167 176.870 -0.222 0.000 1.128 183 L CA -0.175 54.465 54.840 -0.333 0.000 0.868 183 L CB -0.348 41.301 42.059 -0.684 0.000 1.006 183 L HN 0.603 nan 8.230 nan 0.000 0.454 184 Y N -2.502 117.650 120.300 -0.247 0.000 2.615 184 Y HA 0.657 5.207 4.550 -0.000 0.000 0.341 184 Y C -0.336 175.564 175.900 0.000 0.000 1.089 184 Y CA -1.376 56.678 58.100 -0.076 0.000 1.049 184 Y CB 1.060 39.536 38.460 0.027 0.000 1.296 184 Y HN -0.110 nan 8.280 nan 0.000 0.470 185 T N -0.558 114.086 114.554 0.151 0.000 2.932 185 T HA 0.791 5.141 4.350 -0.000 0.000 0.289 185 T C 0.426 175.249 174.700 0.206 0.000 1.039 185 T CA -0.152 61.984 62.100 0.060 0.000 1.024 185 T CB 1.046 69.941 68.868 0.045 0.000 1.090 185 T HN 2.267 nan 8.240 nan 0.000 0.496 186 G N 1.204 110.079 108.800 0.126 0.000 2.598 186 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.244 186 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.244 186 G C -0.043 175.010 174.900 0.256 0.000 1.302 186 G CA -0.107 45.094 45.100 0.169 0.000 0.903 186 G HN 1.590 nan 8.290 nan 0.000 0.575 187 S N -1.265 114.562 115.700 0.212 0.000 2.593 187 S HA 0.717 5.186 4.470 -0.000 0.000 0.297 187 S C 0.392 175.001 174.600 0.015 0.000 1.112 187 S CA -0.573 57.689 58.200 0.103 0.000 1.043 187 S CB 0.916 64.066 63.200 -0.083 0.000 1.054 187 S HN 0.823 nan 8.310 nan 0.000 0.516 188 L N 3.199 124.300 121.223 -0.203 0.000 2.380 188 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 188 L C -0.867 175.614 176.870 -0.649 0.000 1.138 188 L CA -0.248 54.309 54.840 -0.472 0.000 0.832 188 L CB 0.493 42.129 42.059 -0.705 0.000 1.124 188 L HN 0.687 nan 8.230 nan 0.000 0.454 189 W N 2.406 123.299 121.300 -0.679 0.000 2.632 189 W HA 0.483 5.143 4.660 -0.000 0.000 0.328 189 W C -0.782 175.149 176.519 -0.979 0.000 1.044 189 W CA -0.225 56.587 57.345 -0.888 0.000 1.225 189 W CB 1.123 29.745 29.460 -1.397 0.000 1.396 189 W HN 0.180 nan 8.180 nan 0.000 0.499 190 Y N 1.234 121.337 120.300 -0.329 0.000 2.429 190 Y HA 0.551 5.100 4.550 -0.000 0.000 0.342 190 Y C 0.431 176.483 175.900 0.253 0.000 1.004 190 Y CA -0.972 57.099 58.100 -0.049 0.000 1.075 190 Y CB 2.286 40.702 38.460 -0.073 0.000 1.214 190 Y HN 0.150 nan 8.280 nan 0.000 0.455 191 T N 4.525 119.399 114.554 0.534 0.000 2.829 191 T HA 0.509 4.858 4.350 -0.000 0.000 0.280 191 T C -2.881 171.994 174.700 0.292 0.000 0.999 191 T CA -2.624 59.759 62.100 0.471 0.000 0.983 191 T CB 1.037 70.182 68.868 0.463 0.000 0.968 191 T HN 0.233 nan 8.240 nan 0.000 0.446 192 P HA 0.269 nan 4.420 nan 0.000 0.271 192 P C -0.481 176.925 177.300 0.177 0.000 1.216 192 P CA -0.190 63.010 63.100 0.166 0.000 0.776 192 P CB 0.264 32.044 31.700 0.134 0.000 0.881 193 I N 3.507 124.182 120.570 0.174 0.000 2.421 193 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 193 I C 2.023 178.238 176.117 0.164 0.000 1.089 193 I CA 0.043 61.468 61.300 0.208 0.000 1.354 193 I CB 0.343 38.493 38.000 0.251 0.000 1.413 193 I HN 0.436 nan 8.210 nan 0.000 0.513 194 R N 5.516 126.127 120.500 0.186 0.000 2.073 194 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 194 R C 0.772 177.151 176.300 0.131 0.000 1.134 194 R CA 1.337 57.531 56.100 0.157 0.000 0.952 194 R CB 0.273 30.686 30.300 0.188 0.000 0.850 194 R HN 0.593 nan 8.270 nan 0.000 0.433 195 R N -0.095 120.522 120.500 0.195 0.000 2.626 195 R HA 0.125 4.465 4.340 -0.000 0.000 0.274 195 R C -1.627 174.796 176.300 0.206 0.000 1.031 195 R CA -0.451 55.730 56.100 0.136 0.000 0.898 195 R CB 1.713 32.053 30.300 0.067 0.000 1.222 195 R HN 0.040 nan 8.270 nan 0.000 0.455 196 E N 5.009 125.161 120.200 -0.079 0.000 1.932 196 E HA 0.109 4.458 4.350 -0.000 0.000 0.259 196 E C -0.278 176.227 176.600 -0.159 0.000 1.099 196 E CA -0.149 55.920 56.400 -0.551 0.000 0.970 196 E CB 0.325 29.350 29.700 -1.125 0.000 1.143 196 E HN 0.509 nan 8.360 nan 0.000 0.441 197 W N 1.749 122.999 121.300 -0.083 0.000 4.502 197 W HA 0.187 4.847 4.660 -0.000 0.000 0.167 197 W C -0.197 176.333 176.519 0.018 0.000 3.423 197 W CA -0.282 57.073 57.345 0.018 0.000 1.274 197 W CB -0.660 28.810 29.460 0.018 0.000 2.073 197 W HN 0.060 nan 8.180 nan 0.000 0.398 198 Y N 0.891 120.911 120.300 -0.468 0.000 2.258 198 Y HA 0.159 4.709 4.550 -0.000 0.000 0.345 198 Y C 0.014 175.821 175.900 -0.156 0.000 1.303 198 Y CA 0.067 57.935 58.100 -0.386 0.000 1.537 198 Y CB -0.099 38.009 38.460 -0.586 0.000 1.383 198 Y HN -0.151 nan 8.280 nan 0.000 0.606 199 Y N 0.919 121.400 120.300 0.303 0.000 2.568 199 Y HA 0.110 4.660 4.550 -0.000 0.000 0.338 199 Y C 0.387 176.426 175.900 0.232 0.000 1.245 199 Y CA -0.419 57.876 58.100 0.325 0.000 1.667 199 Y CB -0.463 38.215 38.460 0.362 0.000 1.568 199 Y HN 0.408 nan 8.280 nan 0.000 0.471 200 E N 2.683 123.077 120.200 0.325 0.000 2.259 200 E HA 0.481 4.831 4.350 -0.000 0.000 0.281 200 E C -0.720 176.032 176.600 0.254 0.000 1.027 200 E CA -0.520 56.040 56.400 0.267 0.000 0.838 200 E CB 0.859 30.793 29.700 0.389 0.000 1.066 200 E HN 0.426 nan 8.360 nan 0.000 0.401 201 V N 1.488 121.522 119.914 0.200 0.000 3.158 201 V HA 0.639 4.759 4.120 -0.000 0.000 0.311 201 V C -0.498 175.675 176.094 0.132 0.000 1.181 201 V CA -0.989 61.412 62.300 0.169 0.000 1.054 201 V CB 1.698 33.615 31.823 0.158 0.000 1.085 201 V HN 0.597 nan 8.190 nan 0.000 0.446 202 I N 1.566 122.197 120.570 0.101 0.000 2.418 202 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 202 I C -0.741 175.392 176.117 0.027 0.000 1.008 202 I CA -0.434 60.919 61.300 0.089 0.000 1.104 202 I CB 1.834 39.895 38.000 0.103 0.000 1.264 202 I HN 0.515 nan 8.210 nan 0.000 0.438 203 I N 6.664 127.247 120.570 0.021 0.000 2.395 203 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 203 I C 1.148 177.283 176.117 0.029 0.000 1.023 203 I CA -0.096 61.168 61.300 -0.061 0.000 1.350 203 I CB 1.540 39.457 38.000 -0.138 0.000 1.409 203 I HN 0.504 nan 8.210 nan 0.000 0.507 204 V N 2.803 122.703 119.914 -0.023 0.000 3.635 204 V HA 0.412 4.532 4.120 -0.000 0.000 0.266 204 V C 0.589 176.696 176.094 0.021 0.000 1.316 204 V CA 0.078 62.404 62.300 0.045 0.000 1.060 204 V CB -0.004 31.820 31.823 0.002 0.000 0.820 204 V HN 0.818 nan 8.190 nan 0.000 0.447 205 R N -0.331 120.089 120.500 -0.133 0.000 2.629 205 R HA 0.707 5.047 4.340 -0.000 0.000 0.266 205 R C -2.344 173.786 176.300 -0.283 0.000 1.051 205 R CA -0.370 55.594 56.100 -0.225 0.000 0.895 205 R CB 2.741 32.706 30.300 -0.559 0.000 1.246 205 R HN 0.091 nan 8.270 nan 0.000 0.459 206 V N 2.615 122.352 119.914 -0.295 0.000 2.623 206 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 206 V C -0.762 175.280 176.094 -0.086 0.000 1.054 206 V CA -0.845 61.314 62.300 -0.236 0.000 0.882 206 V CB 1.829 33.397 31.823 -0.425 0.000 1.002 206 V HN 0.769 nan 8.190 nan 0.000 0.424 207 E N 3.835 124.024 120.200 -0.018 0.000 2.191 207 E HA 0.658 5.007 4.350 -0.000 0.000 0.274 207 E C -1.252 175.344 176.600 -0.007 0.000 0.948 207 E CA -0.733 55.667 56.400 0.000 0.000 0.802 207 E CB 2.841 32.569 29.700 0.045 0.000 1.137 207 E HN 0.540 nan 8.360 nan 0.000 0.397 208 I N 3.307 123.879 120.570 0.003 0.000 2.355 208 I HA 0.141 4.310 4.170 -0.000 0.000 0.288 208 I C 0.315 176.458 176.117 0.043 0.000 0.999 208 I CA 0.076 61.390 61.300 0.025 0.000 1.163 208 I CB 0.891 38.898 38.000 0.012 0.000 1.316 208 I HN 0.603 nan 8.210 nan 0.000 0.454 209 N N 4.432 123.172 118.700 0.066 0.000 2.961 209 N HA -0.216 4.524 4.740 -0.000 0.000 0.223 209 N C 0.793 176.332 175.510 0.047 0.000 0.866 209 N CA 1.958 55.049 53.050 0.069 0.000 1.030 209 N CB -0.769 37.761 38.487 0.073 0.000 1.037 209 N HN 1.024 nan 8.380 nan 0.000 0.608 210 G N -2.103 106.716 108.800 0.033 0.000 2.738 210 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.195 210 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.195 210 G C -0.534 174.372 174.900 0.010 0.000 1.001 210 G CA 0.056 45.171 45.100 0.024 0.000 0.759 210 G HN 0.373 nan 8.290 nan 0.000 0.494 211 Q N 2.190 121.994 119.800 0.007 0.000 2.340 211 Q HA 0.447 4.787 4.340 -0.000 0.000 0.259 211 Q C -0.841 175.151 176.000 -0.014 0.000 0.964 211 Q CA -0.753 55.047 55.803 -0.006 0.000 0.900 211 Q CB 1.806 30.543 28.738 -0.003 0.000 1.228 211 Q HN 0.564 nan 8.270 nan 0.000 0.449 212 D N 2.102 122.484 120.400 -0.030 0.000 2.357 212 D HA 0.001 4.640 4.640 -0.000 0.000 0.242 212 D C 0.397 176.695 176.300 -0.004 0.000 1.153 212 D CA -0.440 53.542 54.000 -0.031 0.000 0.918 212 D CB 1.235 41.993 40.800 -0.071 0.000 1.181 212 D HN 0.250 nan 8.370 nan 0.000 0.435 213 L N 0.167 121.410 121.223 0.034 0.000 2.375 213 L HA 0.113 4.453 4.340 -0.000 0.000 0.215 213 L C 1.700 178.592 176.870 0.036 0.000 1.108 213 L CA 0.539 55.408 54.840 0.049 0.000 0.830 213 L CB -1.453 40.671 42.059 0.109 0.000 0.959 213 L HN 0.735 nan 8.230 nan 0.000 0.457 214 K N -0.542 119.884 120.400 0.043 0.000 3.339 214 K HA -0.198 4.122 4.320 -0.000 0.000 0.299 214 K C -0.111 176.463 176.600 -0.042 0.000 1.270 214 K CA 0.397 56.681 56.287 -0.004 0.000 0.875 214 K CB -1.026 31.461 32.500 -0.021 0.000 1.298 214 K HN 0.261 nan 8.250 nan 0.000 0.485 215 M N 0.873 120.428 119.600 -0.074 0.000 2.274 215 M HA 0.099 4.579 4.480 -0.000 0.000 0.344 215 M C 0.333 176.470 176.300 -0.271 0.000 1.161 215 M CA -0.543 54.642 55.300 -0.192 0.000 1.126 215 M CB 0.588 33.020 32.600 -0.281 0.000 1.522 215 M HN 0.020 nan 8.290 nan 0.000 0.461 216 D N 1.765 122.036 120.400 -0.214 0.000 2.793 216 D HA -0.106 4.534 4.640 -0.000 0.000 0.230 216 D C 1.066 177.166 176.300 -0.334 0.000 1.139 216 D CA -0.004 53.875 54.000 -0.201 0.000 0.838 216 D CB 0.667 41.374 40.800 -0.156 0.000 1.149 216 D HN 0.788 nan 8.370 nan 0.000 0.526 217 c N 3.406 121.857 118.600 -0.249 0.000 2.437 217 c HA 0.043 4.613 4.570 -0.000 0.000 0.283 217 c C 2.236 176.234 174.090 -0.153 0.000 1.424 217 c CA -0.128 56.039 56.329 -0.271 0.000 1.782 217 c CB -0.787 41.753 42.510 0.051 0.000 1.833 217 c HN 0.659 nan 8.230 nan 0.000 0.532 218 K N 1.000 121.342 120.400 -0.096 0.000 2.160 218 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 218 K C 2.189 178.776 176.600 -0.021 0.000 1.047 218 K CA 1.745 58.028 56.287 -0.007 0.000 0.930 218 K CB -0.082 32.417 32.500 -0.001 0.000 0.720 218 K HN 0.562 nan 8.250 nan 0.000 0.450 219 E N -0.431 119.669 120.200 -0.166 0.000 2.204 219 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 219 E C 1.739 178.347 176.600 0.014 0.000 0.989 219 E CA 1.175 57.500 56.400 -0.126 0.000 0.824 219 E CB -0.179 29.381 29.700 -0.234 0.000 0.756 219 E HN 0.565 nan 8.360 nan 0.000 0.477 220 Y N 0.934 121.268 120.300 0.057 0.000 2.421 220 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 220 Y C 1.232 177.170 175.900 0.064 0.000 1.136 220 Y CA 0.386 58.514 58.100 0.047 0.000 1.255 220 Y CB 0.222 38.693 38.460 0.018 0.000 0.991 220 Y HN 0.012 nan 8.280 nan 0.000 0.552 221 N N -0.979 117.863 118.700 0.237 0.000 2.480 221 N HA -0.004 4.736 4.740 -0.000 0.000 0.281 221 N C -1.310 174.328 175.510 0.214 0.000 1.381 221 N CA -0.088 53.082 53.050 0.201 0.000 0.903 221 N CB 0.246 38.856 38.487 0.206 0.000 1.274 221 N HN 0.155 nan 8.380 nan 0.000 0.505 222 Y N 3.047 123.348 120.300 0.002 0.000 2.385 222 Y HA 0.162 4.712 4.550 -0.000 0.000 0.341 222 Y C 0.990 176.816 175.900 -0.123 0.000 0.965 222 Y CA -1.495 56.521 58.100 -0.139 0.000 1.180 222 Y CB 0.530 38.880 38.460 -0.182 0.000 1.139 222 Y HN 0.082 nan 8.280 nan 0.000 0.502 223 D N 3.696 123.822 120.400 -0.457 0.000 2.339 223 D HA 0.063 4.703 4.640 -0.000 0.000 0.217 223 D C -0.265 176.141 176.300 0.176 0.000 1.050 223 D CA 0.198 54.108 54.000 -0.150 0.000 0.856 223 D CB 0.584 41.307 40.800 -0.128 0.000 0.922 223 D HN 0.344 nan 8.370 nan 0.000 0.518 224 K N -0.279 120.174 120.400 0.089 0.000 2.527 224 K HA 0.417 4.737 4.320 -0.000 0.000 0.260 224 K C -1.624 175.005 176.600 0.049 0.000 0.937 224 K CA -0.617 55.739 56.287 0.116 0.000 0.826 224 K CB 2.644 35.114 32.500 -0.050 0.000 1.359 224 K HN -0.214 nan 8.250 nan 0.000 0.434 225 S N 2.419 118.162 115.700 0.072 0.000 2.594 225 S HA 0.616 5.086 4.470 -0.000 0.000 0.296 225 S C -1.069 173.550 174.600 0.032 0.000 1.124 225 S CA -0.766 57.459 58.200 0.042 0.000 1.011 225 S CB 0.761 64.011 63.200 0.082 0.000 1.016 225 S HN 0.553 nan 8.310 nan 0.000 0.485 226 I N 0.172 120.740 120.570 -0.002 0.000 2.969 226 I HA 0.797 4.967 4.170 -0.000 0.000 0.307 226 I C -1.464 174.721 176.117 0.113 0.000 1.149 226 I CA -1.135 60.190 61.300 0.040 0.000 1.008 226 I CB 2.003 39.938 38.000 -0.109 0.000 1.232 226 I HN 0.267 nan 8.210 nan 0.000 0.435 227 V N 3.185 123.228 119.914 0.215 0.000 2.347 227 V HA 0.437 4.557 4.120 -0.000 0.000 0.280 227 V C -0.913 175.343 176.094 0.270 0.000 1.021 227 V CA 0.006 62.447 62.300 0.234 0.000 0.847 227 V CB 0.948 32.909 31.823 0.230 0.000 0.990 227 V HN 0.734 nan 8.190 nan 0.000 0.444 228 D N 2.938 123.452 120.400 0.192 0.000 2.402 228 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 228 D C 1.069 177.438 176.300 0.113 0.000 1.294 228 D CA -0.069 54.026 54.000 0.158 0.000 0.948 228 D CB 2.021 42.894 40.800 0.122 0.000 1.202 228 D HN 0.484 nan 8.370 nan 0.000 0.561 229 S N 1.313 117.064 115.700 0.085 0.000 2.474 229 S HA -0.013 4.456 4.470 -0.000 0.000 0.235 229 S C 1.875 176.506 174.600 0.052 0.000 0.997 229 S CA 0.843 59.073 58.200 0.050 0.000 0.949 229 S CB 0.080 63.267 63.200 -0.022 0.000 0.766 229 S HN 0.401 nan 8.310 nan 0.000 0.517 230 G N 0.889 109.710 108.800 0.035 0.000 2.430 230 G HA2 0.119 4.078 3.960 -0.000 0.000 0.216 230 G HA3 0.119 4.078 3.960 -0.000 0.000 0.216 230 G C 0.505 175.418 174.900 0.021 0.000 1.146 230 G CA 0.405 45.509 45.100 0.007 0.000 0.793 230 G HN 0.503 nan 8.290 nan 0.000 0.537 231 T N 1.061 115.642 114.554 0.045 0.000 2.817 231 T HA 0.351 4.701 4.350 -0.000 0.000 0.293 231 T C 1.427 176.156 174.700 0.048 0.000 0.964 231 T CA -0.094 62.029 62.100 0.038 0.000 1.085 231 T CB 1.677 70.569 68.868 0.038 0.000 0.921 231 T HN -0.005 nan 8.240 nan 0.000 0.502 232 T N 3.518 118.094 114.554 0.037 0.000 2.812 232 T HA -0.009 4.340 4.350 -0.000 0.000 0.264 232 T C 1.114 175.838 174.700 0.039 0.000 1.042 232 T CA 0.827 62.956 62.100 0.047 0.000 1.140 232 T CB -0.010 68.879 68.868 0.034 0.000 0.870 232 T HN 0.427 nan 8.240 nan 0.000 0.445 233 N N 1.218 119.927 118.700 0.015 0.000 2.476 233 N HA 0.257 4.997 4.740 -0.000 0.000 0.275 233 N C -0.720 174.790 175.510 0.001 0.000 1.190 233 N CA -0.518 52.528 53.050 -0.006 0.000 0.977 233 N CB 0.542 39.007 38.487 -0.037 0.000 1.200 233 N HN 0.137 nan 8.380 nan 0.000 0.515 234 L N 2.116 123.329 121.223 -0.016 0.000 2.363 234 L HA 0.200 4.539 4.340 -0.000 0.000 0.286 234 L C 0.001 176.857 176.870 -0.024 0.000 1.106 234 L CA -0.091 54.742 54.840 -0.012 0.000 0.859 234 L CB -0.205 41.843 42.059 -0.018 0.000 1.223 234 L HN 0.296 nan 8.230 nan 0.000 0.446 235 R N 5.668 126.157 120.500 -0.018 0.000 2.404 235 R HA 0.695 5.035 4.340 -0.000 0.000 0.291 235 R C -1.069 175.230 176.300 -0.003 0.000 1.025 235 R CA -0.665 55.416 56.100 -0.031 0.000 0.991 235 R CB 1.650 31.922 30.300 -0.046 0.000 1.053 235 R HN 0.575 nan 8.270 nan 0.000 0.479 236 L N 3.062 124.294 121.223 0.016 0.000 2.422 236 L HA 0.442 4.782 4.340 -0.000 0.000 0.264 236 L C -2.449 174.466 176.870 0.076 0.000 0.984 236 L CA -2.750 52.139 54.840 0.081 0.000 0.819 236 L CB 2.530 44.698 42.059 0.182 0.000 1.330 236 L HN 0.292 nan 8.230 nan 0.000 0.410 237 P HA -0.002 nan 4.420 nan 0.000 0.265 237 P C -0.091 177.288 177.300 0.132 0.000 1.187 237 P CA -0.065 63.084 63.100 0.082 0.000 0.766 237 P CB 0.486 32.262 31.700 0.127 0.000 0.820 238 K N 3.172 123.636 120.400 0.107 0.000 2.113 238 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 238 K C 1.770 178.489 176.600 0.197 0.000 1.047 238 K CA 1.621 58.004 56.287 0.159 0.000 0.928 238 K CB -0.357 32.209 32.500 0.111 0.000 0.716 238 K HN 0.299 nan 8.250 nan 0.000 0.446 239 K N 1.245 121.730 120.400 0.142 0.000 2.097 239 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 239 K C 1.907 178.566 176.600 0.098 0.000 1.050 239 K CA 1.045 57.391 56.287 0.098 0.000 0.938 239 K CB 0.141 32.673 32.500 0.053 0.000 0.718 239 K HN 0.041 nan 8.250 nan 0.000 0.442 240 V N 0.855 120.854 119.914 0.140 0.000 2.407 240 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 240 V C 1.959 178.149 176.094 0.159 0.000 1.041 240 V CA 1.537 63.937 62.300 0.166 0.000 1.040 240 V CB -0.642 31.333 31.823 0.253 0.000 0.671 240 V HN 0.317 nan 8.190 nan 0.000 0.455 241 F N 1.548 121.536 119.950 0.063 0.000 2.075 241 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 241 F C 2.494 178.320 175.800 0.043 0.000 1.113 241 F CA 1.961 59.996 58.000 0.059 0.000 1.218 241 F CB -0.347 38.691 39.000 0.065 0.000 0.984 241 F HN 0.088 nan 8.300 nan 0.000 0.472 242 E N 0.694 120.906 120.200 0.020 0.000 2.113 242 E HA -0.336 4.014 4.350 -0.000 0.000 0.210 242 E C 2.318 178.802 176.600 -0.194 0.000 1.040 242 E CA 1.820 58.155 56.400 -0.108 0.000 0.847 242 E CB -0.915 28.808 29.700 0.039 0.000 0.755 242 E HN 0.553 nan 8.360 nan 0.000 0.459 243 A N 0.926 123.685 122.820 -0.103 0.000 1.930 243 A HA 0.118 4.438 4.320 -0.000 0.000 0.215 243 A C 2.371 179.876 177.584 -0.132 0.000 1.176 243 A CA 1.512 53.493 52.037 -0.094 0.000 0.632 243 A CB -0.409 18.573 19.000 -0.029 0.000 0.819 243 A HN 0.273 nan 8.150 nan 0.000 0.445 244 A N -0.093 122.647 122.820 -0.133 0.000 1.842 244 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 244 A C 2.181 179.616 177.584 -0.249 0.000 1.206 244 A CA 2.080 54.031 52.037 -0.143 0.000 0.630 244 A CB -1.337 17.610 19.000 -0.089 0.000 0.839 244 A HN 0.463 nan 8.150 nan 0.000 0.447 245 V N 0.598 120.241 119.914 -0.452 0.000 2.278 245 V HA -0.383 3.736 4.120 -0.000 0.000 0.251 245 V C 2.610 178.392 176.094 -0.520 0.000 1.062 245 V CA 2.772 64.723 62.300 -0.581 0.000 1.038 245 V CB -0.797 30.517 31.823 -0.848 0.000 0.646 245 V HN 0.750 nan 8.190 nan 0.000 0.447 246 K N -0.237 119.933 120.400 -0.383 0.000 2.059 246 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 246 K C 2.428 178.887 176.600 -0.236 0.000 1.050 246 K CA 2.180 58.297 56.287 -0.283 0.000 0.927 246 K CB -0.410 31.980 32.500 -0.184 0.000 0.714 246 K HN 0.434 nan 8.250 nan 0.000 0.447 247 S N -0.096 115.495 115.700 -0.182 0.000 2.406 247 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 247 S C 1.846 176.384 174.600 -0.103 0.000 1.020 247 S CA 0.847 58.977 58.200 -0.117 0.000 0.965 247 S CB -0.192 62.965 63.200 -0.071 0.000 0.798 247 S HN 0.356 nan 8.310 nan 0.000 0.488 248 I N 0.864 121.346 120.570 -0.147 0.000 2.233 248 I HA -0.088 4.081 4.170 -0.000 0.000 0.243 248 I C 2.596 178.649 176.117 -0.106 0.000 1.093 248 I CA 0.925 62.199 61.300 -0.044 0.000 1.380 248 I CB -0.353 37.651 38.000 0.007 0.000 1.067 248 I HN 0.237 nan 8.210 nan 0.000 0.413 249 K N 1.049 121.174 120.400 -0.457 0.000 2.097 249 K HA -0.309 4.011 4.320 -0.000 0.000 0.214 249 K C 2.158 178.688 176.600 -0.117 0.000 1.052 249 K CA 2.106 58.154 56.287 -0.398 0.000 0.932 249 K CB -0.222 31.943 32.500 -0.559 0.000 0.716 249 K HN 0.380 nan 8.250 nan 0.000 0.455 250 A N 0.574 123.326 122.820 -0.113 0.000 1.841 250 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 250 A C 2.137 179.706 177.584 -0.025 0.000 1.195 250 A CA 1.872 53.872 52.037 -0.062 0.000 0.611 250 A CB -0.652 18.311 19.000 -0.062 0.000 0.835 250 A HN 0.418 nan 8.150 nan 0.000 0.443 251 A N -0.003 122.816 122.820 -0.002 0.000 2.259 251 A HA 0.252 4.572 4.320 -0.000 0.000 0.208 251 A C 1.792 179.384 177.584 0.012 0.000 1.201 251 A CA 1.223 53.268 52.037 0.014 0.000 0.824 251 A CB -0.625 18.397 19.000 0.037 0.000 0.838 251 A HN 0.890 nan 8.150 nan 0.000 0.485 252 S N -1.548 114.165 115.700 0.023 0.000 2.557 252 S HA 0.104 4.574 4.470 -0.000 0.000 0.223 252 S C 0.998 175.576 174.600 -0.036 0.000 0.969 252 S CA 0.486 58.676 58.200 -0.016 0.000 0.927 252 S CB -0.083 63.214 63.200 0.162 0.000 0.806 252 S HN 0.257 nan 8.310 nan 0.000 0.489 253 S N 1.744 117.420 115.700 -0.040 0.000 2.607 253 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 253 S C 1.576 176.119 174.600 -0.096 0.000 0.969 253 S CA 0.708 58.868 58.200 -0.065 0.000 0.927 253 S CB -0.536 62.637 63.200 -0.047 0.000 0.772 253 S HN 0.665 nan 8.310 nan 0.000 0.533 254 T N 2.164 116.660 114.554 -0.097 0.000 2.778 254 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 254 T C 0.729 175.353 174.700 -0.126 0.000 1.050 254 T CA 1.274 63.317 62.100 -0.096 0.000 1.137 254 T CB 0.013 68.828 68.868 -0.089 0.000 0.860 254 T HN 0.531 nan 8.240 nan 0.000 0.468 255 E N -0.461 119.620 120.200 -0.198 0.000 2.393 255 E HA 0.582 4.932 4.350 -0.000 0.000 0.265 255 E C -0.684 175.577 176.600 -0.565 0.000 0.941 255 E CA -0.855 55.365 56.400 -0.300 0.000 0.801 255 E CB 1.941 31.511 29.700 -0.217 0.000 1.313 255 E HN -0.030 nan 8.360 nan 0.000 0.435 256 K N 1.073 121.091 120.400 -0.637 0.000 2.259 256 K HA 0.586 4.906 4.320 -0.000 0.000 0.249 256 K C -1.622 174.425 176.600 -0.922 0.000 0.942 256 K CA -0.391 55.527 56.287 -0.615 0.000 0.816 256 K CB 0.767 33.120 32.500 -0.245 0.000 1.155 256 K HN 0.332 nan 8.250 nan 0.000 0.428 257 F N 1.512 121.477 119.950 0.026 0.000 2.626 257 F HA 0.436 4.963 4.527 -0.000 0.000 0.311 257 F C -2.108 173.699 175.800 0.012 0.000 1.088 257 F CA -2.413 55.512 58.000 -0.126 0.000 0.949 257 F CB 0.879 39.588 39.000 -0.485 0.000 1.322 257 F HN 0.417 nan 8.300 nan 0.000 0.461 258 P HA 0.109 nan 4.420 nan 0.000 0.270 258 P C -0.109 177.343 177.300 0.254 0.000 1.227 258 P CA 0.014 63.209 63.100 0.158 0.000 0.788 258 P CB 0.747 32.505 31.700 0.096 0.000 0.926 259 D N 0.299 120.856 120.400 0.261 0.000 2.219 259 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 259 D C 2.115 178.582 176.300 0.278 0.000 0.970 259 D CA 1.483 55.688 54.000 0.343 0.000 0.851 259 D CB -0.570 40.370 40.800 0.233 0.000 0.943 259 D HN 0.545 nan 8.370 nan 0.000 0.488 260 G N -0.068 108.842 108.800 0.183 0.000 2.432 260 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.219 260 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.219 260 G C 1.422 176.393 174.900 0.118 0.000 1.135 260 G CA 0.292 45.476 45.100 0.139 0.000 0.767 260 G HN 0.268 nan 8.290 nan 0.000 0.550 261 F N 0.904 120.794 119.950 -0.100 0.000 2.065 261 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 261 F C 2.187 177.847 175.800 -0.234 0.000 1.112 261 F CA 1.442 59.271 58.000 -0.285 0.000 1.212 261 F CB -0.536 38.106 39.000 -0.596 0.000 0.975 261 F HN 0.266 nan 8.300 nan 0.000 0.476 262 W N -0.268 120.909 121.300 -0.205 0.000 2.699 262 W HA -0.020 4.640 4.660 -0.000 0.000 0.249 262 W C 1.613 178.186 176.519 0.090 0.000 1.280 262 W CA -0.102 57.020 57.345 -0.371 0.000 1.345 262 W CB -0.239 29.087 29.460 -0.223 0.000 1.128 262 W HN -0.021 nan 8.180 nan 0.000 0.642 263 L N 0.299 121.684 121.223 0.270 0.000 2.640 263 L HA 0.305 4.645 4.340 -0.000 0.000 0.230 263 L C 1.648 178.594 176.870 0.127 0.000 1.123 263 L CA 1.088 56.069 54.840 0.235 0.000 0.900 263 L CB -0.965 41.207 42.059 0.189 0.000 1.146 263 L HN 0.296 nan 8.230 nan 0.000 0.484 264 G N 0.681 109.539 108.800 0.096 0.000 2.143 264 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.248 264 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.248 264 G C 0.855 175.787 174.900 0.053 0.000 0.991 264 G CA 0.617 45.755 45.100 0.064 0.000 0.689 264 G HN 0.467 nan 8.290 nan 0.000 0.522 265 E N -0.542 119.695 120.200 0.062 0.000 2.447 265 E HA 0.118 4.468 4.350 -0.000 0.000 0.195 265 E C 1.165 177.798 176.600 0.055 0.000 1.028 265 E CA 0.875 57.310 56.400 0.058 0.000 0.876 265 E CB 0.234 29.974 29.700 0.067 0.000 0.885 265 E HN 0.831 nan 8.360 nan 0.000 0.500 266 Q N 0.641 120.481 119.800 0.067 0.000 2.462 266 Q HA 0.394 4.734 4.340 -0.000 0.000 0.285 266 Q C -1.401 174.652 176.000 0.089 0.000 1.035 266 Q CA -1.033 54.805 55.803 0.058 0.000 0.799 266 Q CB 1.315 30.079 28.738 0.043 0.000 1.452 266 Q HN -0.031 nan 8.270 nan 0.000 0.404 267 L N -0.069 121.181 121.223 0.045 0.000 2.360 267 L HA 0.770 5.110 4.340 -0.000 0.000 0.271 267 L C -0.185 176.639 176.870 -0.077 0.000 1.057 267 L CA -0.968 53.902 54.840 0.050 0.000 0.803 267 L CB 0.976 43.049 42.059 0.022 0.000 1.207 267 L HN 0.467 nan 8.230 nan 0.000 0.445 268 V N 0.837 120.634 119.914 -0.195 0.000 2.532 268 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 268 V C -0.735 175.019 176.094 -0.566 0.000 1.041 268 V CA -0.203 61.719 62.300 -0.630 0.000 0.926 268 V CB 1.418 32.406 31.823 -1.392 0.000 0.992 268 V HN 1.002 nan 8.190 nan 0.000 0.457 269 c N 6.579 124.793 118.600 -0.643 0.000 2.441 269 c HA 0.693 5.263 4.570 -0.000 0.000 0.318 269 c C -0.923 172.875 174.090 -0.487 0.000 1.222 269 c CA -1.103 54.991 56.329 -0.392 0.000 1.474 269 c CB 1.061 43.450 42.510 -0.201 0.000 2.125 269 c HN 0.898 nan 8.230 nan 0.000 0.479 270 W N 1.493 122.796 121.300 0.004 0.000 2.936 270 W HA 0.405 5.065 4.660 -0.000 0.000 0.338 270 W C -0.315 176.199 176.519 -0.009 0.000 1.121 270 W CA -0.612 56.725 57.345 -0.013 0.000 1.209 270 W CB 1.025 30.461 29.460 -0.041 0.000 1.420 270 W HN 0.696 nan 8.180 nan 0.000 0.516 271 Q N 1.205 121.138 119.800 0.222 0.000 2.414 271 Q HA 0.242 4.581 4.340 -0.000 0.000 0.288 271 Q C 0.473 176.537 176.000 0.107 0.000 1.086 271 Q CA 0.237 56.110 55.803 0.118 0.000 0.943 271 Q CB 0.482 29.268 28.738 0.080 0.000 1.282 271 Q HN 0.416 nan 8.270 nan 0.000 0.438 272 A N 1.445 124.306 122.820 0.068 0.000 2.548 272 A HA 0.356 4.676 4.320 -0.000 0.000 0.247 272 A C 1.261 178.870 177.584 0.041 0.000 1.067 272 A CA 0.639 52.709 52.037 0.056 0.000 0.757 272 A CB -0.694 18.326 19.000 0.034 0.000 0.996 272 A HN 1.028 nan 8.150 nan 0.000 0.504 273 G N 1.716 110.541 108.800 0.042 0.000 2.179 273 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.260 273 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.260 273 G C 0.790 175.665 174.900 -0.041 0.000 0.977 273 G CA 1.314 46.424 45.100 0.016 0.000 0.641 273 G HN 2.079 nan 8.290 nan 0.000 0.533 274 T N -1.397 113.120 114.554 -0.062 0.000 3.134 274 T HA 0.418 4.768 4.350 -0.000 0.000 0.260 274 T C 0.810 175.267 174.700 -0.404 0.000 1.027 274 T CA 0.838 62.847 62.100 -0.152 0.000 0.913 274 T CB 0.317 69.150 68.868 -0.059 0.000 1.046 274 T HN 0.368 nan 8.240 nan 0.000 0.553 275 T N 6.007 120.259 114.554 -0.503 0.000 2.792 275 T HA 0.198 4.548 4.350 -0.000 0.000 0.286 275 T C -2.282 171.744 174.700 -1.124 0.000 0.970 275 T CA -0.568 60.872 62.100 -1.101 0.000 1.187 275 T CB 0.546 68.680 68.868 -1.223 0.000 0.915 275 T HN 0.263 nan 8.240 nan 0.000 0.529 276 P HA 0.192 nan 4.420 nan 0.000 0.232 276 P C 0.089 177.182 177.300 -0.345 0.000 1.814 276 P CA -0.524 62.198 63.100 -0.631 0.000 1.085 276 P CB -0.074 31.313 31.700 -0.523 0.000 1.901 277 W N 1.455 122.656 121.300 -0.165 0.000 2.342 277 W HA -0.119 4.541 4.660 -0.000 0.000 0.297 277 W C 2.064 178.628 176.519 0.075 0.000 1.213 277 W CA 0.268 57.601 57.345 -0.021 0.000 1.251 277 W CB -0.788 28.596 29.460 -0.126 0.000 1.136 277 W HN 0.264 nan 8.180 nan 0.000 0.526 278 N N 0.336 119.136 118.700 0.166 0.000 2.381 278 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 278 N C 1.461 177.015 175.510 0.072 0.000 1.025 278 N CA 1.015 54.126 53.050 0.103 0.000 0.888 278 N CB -0.171 38.321 38.487 0.007 0.000 0.965 278 N HN 0.099 nan 8.380 nan 0.000 0.438 279 I N 0.512 121.063 120.570 -0.032 0.000 2.614 279 I HA -0.100 4.070 4.170 -0.000 0.000 0.258 279 I C 0.378 176.387 176.117 -0.180 0.000 1.189 279 I CA 0.745 61.942 61.300 -0.172 0.000 1.462 279 I CB -1.004 36.789 38.000 -0.345 0.000 1.092 279 I HN -0.111 nan 8.210 nan 0.000 0.442 280 F N 3.132 123.209 119.950 0.212 0.000 2.404 280 F HA 0.371 4.898 4.527 -0.000 0.000 0.339 280 F C -1.713 174.261 175.800 0.290 0.000 1.105 280 F CA -2.285 55.907 58.000 0.321 0.000 1.087 280 F CB 0.576 39.797 39.000 0.369 0.000 1.143 280 F HN -0.142 nan 8.300 nan 0.000 0.491 281 P HA 0.220 nan 4.420 nan 0.000 0.276 281 P C -0.707 176.828 177.300 0.392 0.000 1.261 281 P CA -0.325 62.978 63.100 0.338 0.000 0.800 281 P CB 1.431 33.283 31.700 0.252 0.000 1.066 282 V N -0.961 119.109 119.914 0.259 0.000 3.083 282 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 282 V C 0.342 176.551 176.094 0.191 0.000 1.077 282 V CA -0.683 61.758 62.300 0.235 0.000 1.073 282 V CB 0.627 32.534 31.823 0.140 0.000 1.081 282 V HN 0.520 nan 8.190 nan 0.000 0.474 283 I N 1.420 122.087 120.570 0.162 0.000 2.509 283 I HA 0.650 4.820 4.170 -0.000 0.000 0.293 283 I C -0.241 175.880 176.117 0.007 0.000 1.020 283 I CA -0.054 61.280 61.300 0.057 0.000 1.088 283 I CB 2.073 40.079 38.000 0.009 0.000 1.267 283 I HN 0.788 nan 8.210 nan 0.000 0.430 284 S N 7.436 123.105 115.700 -0.053 0.000 2.519 284 S HA 0.623 5.093 4.470 -0.000 0.000 0.309 284 S C -0.785 173.709 174.600 -0.176 0.000 1.100 284 S CA -0.582 57.530 58.200 -0.147 0.000 1.059 284 S CB 1.320 64.414 63.200 -0.177 0.000 1.008 284 S HN 0.424 nan 8.310 nan 0.000 0.478 285 L N 3.761 124.820 121.223 -0.273 0.000 2.313 285 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 285 L C -1.220 175.408 176.870 -0.404 0.000 1.013 285 L CA -0.864 53.802 54.840 -0.290 0.000 0.816 285 L CB 0.715 42.587 42.059 -0.313 0.000 1.236 285 L HN 0.577 nan 8.230 nan 0.000 0.419 286 Y N 3.627 123.667 120.300 -0.434 0.000 2.316 286 Y HA 0.456 5.006 4.550 -0.000 0.000 0.331 286 Y C 0.202 175.799 175.900 -0.504 0.000 1.083 286 Y CA -0.310 57.503 58.100 -0.479 0.000 1.206 286 Y CB 0.946 39.176 38.460 -0.383 0.000 1.195 286 Y HN 0.357 nan 8.280 nan 0.000 0.497 287 L N 4.165 125.008 121.223 -0.634 0.000 2.331 287 L HA 0.462 4.801 4.340 -0.000 0.000 0.275 287 L C 0.179 176.841 176.870 -0.345 0.000 1.022 287 L CA -1.107 53.390 54.840 -0.572 0.000 0.812 287 L CB 1.538 43.057 42.059 -0.900 0.000 1.257 287 L HN 0.623 nan 8.230 nan 0.000 0.435 288 M N 1.474 121.017 119.600 -0.094 0.000 2.261 288 M HA 0.142 4.622 4.480 -0.000 0.000 0.350 288 M C 0.502 176.914 176.300 0.187 0.000 1.343 288 M CA 0.442 55.776 55.300 0.055 0.000 1.003 288 M CB 0.593 33.246 32.600 0.088 0.000 1.848 288 M HN 0.728 nan 8.290 nan 0.000 0.456 289 G N 3.387 112.345 108.800 0.264 0.000 2.531 289 G HA2 0.231 4.191 3.960 -0.000 0.000 0.281 289 G HA3 0.231 4.191 3.960 -0.000 0.000 0.281 289 G C 0.039 175.113 174.900 0.290 0.000 1.382 289 G CA -0.379 44.971 45.100 0.417 0.000 1.045 289 G HN 0.878 nan 8.290 nan 0.000 0.533 290 E N -1.672 118.688 120.200 0.267 0.000 2.299 290 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 290 E C 0.258 176.930 176.600 0.120 0.000 0.998 290 E CA 0.289 56.786 56.400 0.163 0.000 0.851 290 E CB 0.382 30.151 29.700 0.114 0.000 0.795 290 E HN 0.049 nan 8.360 nan 0.000 0.492 291 V N 1.398 121.394 119.914 0.137 0.000 2.667 291 V HA 0.114 4.234 4.120 -0.000 0.000 0.308 291 V C 0.237 176.393 176.094 0.103 0.000 1.048 291 V CA -0.775 61.587 62.300 0.103 0.000 0.928 291 V CB 1.928 33.812 31.823 0.101 0.000 1.004 291 V HN 0.008 nan 8.190 nan 0.000 0.444 292 T N 4.604 119.204 114.554 0.077 0.000 2.891 292 T HA 0.009 4.359 4.350 -0.000 0.000 0.296 292 T C 0.912 175.657 174.700 0.076 0.000 1.025 292 T CA 0.791 62.932 62.100 0.069 0.000 1.149 292 T CB -0.353 68.546 68.868 0.051 0.000 1.007 292 T HN 0.846 nan 8.240 nan 0.000 0.528 293 N N 0.910 119.655 118.700 0.076 0.000 2.800 293 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 293 N C -0.219 175.352 175.510 0.102 0.000 1.078 293 N CA 0.909 54.004 53.050 0.075 0.000 0.804 293 N CB -0.531 37.992 38.487 0.059 0.000 1.135 293 N HN 0.746 nan 8.380 nan 0.000 0.565 294 Q N 0.973 120.852 119.800 0.132 0.000 2.340 294 Q HA 0.564 4.903 4.340 -0.000 0.000 0.268 294 Q C -0.594 175.541 176.000 0.224 0.000 1.031 294 Q CA -0.237 55.674 55.803 0.180 0.000 0.804 294 Q CB 1.706 30.561 28.738 0.195 0.000 1.286 294 Q HN 0.289 nan 8.270 nan 0.000 0.448 295 S N 2.839 118.693 115.700 0.257 0.000 2.709 295 S HA 0.889 5.359 4.470 -0.000 0.000 0.302 295 S C -0.609 174.197 174.600 0.344 0.000 1.127 295 S CA -0.622 57.732 58.200 0.256 0.000 0.905 295 S CB 1.311 64.620 63.200 0.182 0.000 1.151 295 S HN 0.534 nan 8.310 nan 0.000 0.510 296 F N -1.313 118.675 119.950 0.063 0.000 2.650 296 F HA 0.882 5.408 4.527 -0.000 0.000 0.320 296 F C -0.650 174.987 175.800 -0.273 0.000 1.091 296 F CA -1.287 56.615 58.000 -0.163 0.000 0.962 296 F CB 1.317 39.993 39.000 -0.538 0.000 1.363 296 F HN 0.962 nan 8.300 nan 0.000 0.482 297 R N 2.179 122.455 120.500 -0.372 0.000 2.750 297 R HA 0.840 5.180 4.340 -0.000 0.000 0.281 297 R C -1.507 174.511 176.300 -0.470 0.000 0.972 297 R CA -0.907 54.734 56.100 -0.764 0.000 0.912 297 R CB 2.384 31.829 30.300 -1.425 0.000 1.187 297 R HN 1.013 nan 8.270 nan 0.000 0.464 298 I N -0.576 119.664 120.570 -0.550 0.000 2.493 298 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 298 I C -1.084 174.895 176.117 -0.230 0.000 0.998 298 I CA -0.710 60.317 61.300 -0.455 0.000 1.137 298 I CB 2.582 40.001 38.000 -0.968 0.000 1.310 298 I HN 0.544 nan 8.210 nan 0.000 0.445 299 T N 7.443 122.016 114.554 0.032 0.000 2.847 299 T HA 0.594 4.944 4.350 -0.000 0.000 0.291 299 T C -0.108 174.691 174.700 0.165 0.000 0.998 299 T CA -0.403 61.729 62.100 0.053 0.000 0.967 299 T CB 1.132 70.004 68.868 0.006 0.000 0.954 299 T HN 0.643 nan 8.240 nan 0.000 0.441 300 I N 0.856 121.510 120.570 0.139 0.000 3.217 300 I HA 0.785 4.955 4.170 -0.000 0.000 0.308 300 I C -1.040 175.137 176.117 0.099 0.000 1.091 300 I CA -1.383 59.973 61.300 0.094 0.000 1.013 300 I CB 1.250 39.334 38.000 0.141 0.000 1.250 300 I HN 0.394 nan 8.210 nan 0.000 0.496 301 L N 0.470 121.712 121.223 0.032 0.000 2.279 301 L HA 0.514 4.853 4.340 -0.000 0.000 0.262 301 L C -1.917 174.807 176.870 -0.244 0.000 1.019 301 L CA -1.669 53.149 54.840 -0.037 0.000 0.823 301 L CB 1.769 43.752 42.059 -0.127 0.000 1.358 301 L HN 0.327 nan 8.230 nan 0.000 0.432 302 P HA -0.192 nan 4.420 nan 0.000 0.217 302 P C 0.922 177.804 177.300 -0.697 0.000 1.148 302 P CA 1.075 63.657 63.100 -0.863 0.000 0.828 302 P CB 0.096 31.700 31.700 -0.160 0.000 0.783 303 Q N -0.856 118.470 119.800 -0.790 0.000 2.437 303 Q HA -0.144 4.196 4.340 -0.000 0.000 0.210 303 Q C 1.518 177.301 176.000 -0.362 0.000 0.972 303 Q CA 1.286 56.554 55.803 -0.893 0.000 0.903 303 Q CB -0.663 27.530 28.738 -0.908 0.000 0.967 303 Q HN 0.345 nan 8.270 nan 0.000 0.486 304 Q N -0.097 119.543 119.800 -0.266 0.000 2.304 304 Q HA 0.008 4.348 4.340 -0.000 0.000 0.204 304 Q C 1.319 177.317 176.000 -0.003 0.000 0.936 304 Q CA 1.010 56.761 55.803 -0.087 0.000 0.878 304 Q CB -0.076 28.642 28.738 -0.033 0.000 0.983 304 Q HN 0.676 nan 8.270 nan 0.000 0.516 305 Y N -2.017 118.272 120.300 -0.017 0.000 2.457 305 Y HA 0.483 5.033 4.550 -0.000 0.000 0.263 305 Y C -0.291 175.592 175.900 -0.028 0.000 1.164 305 Y CA -0.615 57.451 58.100 -0.057 0.000 1.274 305 Y CB 0.271 38.675 38.460 -0.092 0.000 1.097 305 Y HN -0.135 nan 8.280 nan 0.000 0.523 306 L N 4.407 125.593 121.223 -0.061 0.000 2.313 306 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 306 L C -0.282 176.783 176.870 0.325 0.000 1.028 306 L CA -1.231 53.675 54.840 0.111 0.000 0.871 306 L CB 0.899 42.940 42.059 -0.030 0.000 1.242 306 L HN 0.297 nan 8.230 nan 0.000 0.434 307 R N 3.358 124.057 120.500 0.332 0.000 2.229 307 R HA 0.586 4.926 4.340 -0.000 0.000 0.328 307 R C -2.685 173.801 176.300 0.310 0.000 1.009 307 R CA -1.800 54.473 56.100 0.289 0.000 0.864 307 R CB 0.561 30.948 30.300 0.145 0.000 1.085 307 R HN 0.205 nan 8.270 nan 0.000 0.453 308 P HA -0.078 nan 4.420 nan 0.000 0.262 308 P C -0.539 176.693 177.300 -0.113 0.000 1.182 308 P CA -0.072 62.896 63.100 -0.220 0.000 0.761 308 P CB 0.684 32.291 31.700 -0.155 0.000 0.795 309 V N 4.121 123.940 119.914 -0.158 0.000 2.439 309 V HA 0.084 4.204 4.120 -0.000 0.000 0.282 309 V C 1.666 177.707 176.094 -0.088 0.000 1.039 309 V CA -0.013 62.241 62.300 -0.076 0.000 0.913 309 V CB 1.058 32.853 31.823 -0.046 0.000 0.983 309 V HN 0.593 nan 8.190 nan 0.000 0.460 310 E N 2.866 123.031 120.200 -0.058 0.000 1.997 310 E HA -0.141 4.209 4.350 -0.000 0.000 0.201 310 E C -0.147 176.419 176.600 -0.056 0.000 1.011 310 E CA 1.731 58.098 56.400 -0.055 0.000 0.847 310 E CB 0.207 29.883 29.700 -0.040 0.000 0.787 310 E HN 0.878 nan 8.360 nan 0.000 0.472 311 D N -1.244 119.128 120.400 -0.047 0.000 2.269 311 D HA 0.374 5.014 4.640 -0.000 0.000 0.244 311 D C -1.479 174.796 176.300 -0.041 0.000 0.992 311 D CA -0.499 53.475 54.000 -0.043 0.000 0.894 311 D CB 2.330 43.108 40.800 -0.037 0.000 1.248 311 D HN 0.037 nan 8.370 nan 0.000 0.468 312 V N -0.908 118.983 119.914 -0.038 0.000 2.577 312 V HA 0.682 4.802 4.120 -0.000 0.000 0.294 312 V C 0.413 176.490 176.094 -0.029 0.000 1.052 312 V CA -0.787 61.492 62.300 -0.035 0.000 0.891 312 V CB 1.068 32.867 31.823 -0.040 0.000 1.017 312 V HN 0.669 nan 8.190 nan 0.000 0.436 313 A N 3.295 126.100 122.820 -0.025 0.000 1.975 313 A HA 0.078 4.397 4.320 -0.000 0.000 0.215 313 A C 1.909 179.481 177.584 -0.020 0.000 1.170 313 A CA 1.648 53.673 52.037 -0.021 0.000 0.656 313 A CB -0.326 18.663 19.000 -0.019 0.000 0.821 313 A HN 1.331 nan 8.150 nan 0.000 0.449 314 T N -3.133 111.408 114.554 -0.021 0.000 3.194 314 T HA 0.343 4.693 4.350 -0.000 0.000 0.251 314 T C 0.461 175.147 174.700 -0.023 0.000 1.132 314 T CA 0.715 62.803 62.100 -0.020 0.000 1.028 314 T CB -0.228 68.629 68.868 -0.019 0.000 0.976 314 T HN 0.310 nan 8.240 nan 0.000 0.535 315 S N -0.537 115.148 115.700 -0.025 0.000 2.611 315 S HA 0.534 5.004 4.470 -0.000 0.000 0.268 315 S C -1.664 172.921 174.600 -0.025 0.000 1.156 315 S CA -0.659 57.525 58.200 -0.027 0.000 0.817 315 S CB 1.899 65.077 63.200 -0.036 0.000 1.122 315 S HN 0.107 nan 8.310 nan 0.000 0.466 316 Q N 1.309 121.097 119.800 -0.021 0.000 2.088 316 Q HA 0.404 4.744 4.340 -0.000 0.000 0.270 316 Q C -1.323 174.669 176.000 -0.013 0.000 0.854 316 Q CA -0.141 55.651 55.803 -0.018 0.000 1.104 316 Q CB 0.527 29.258 28.738 -0.012 0.000 1.251 316 Q HN 0.581 nan 8.270 nan 0.000 0.436 317 D N -0.409 119.981 120.400 -0.017 0.000 2.478 317 D HA 0.183 4.823 4.640 -0.000 0.000 0.263 317 D C -0.603 175.688 176.300 -0.015 0.000 1.153 317 D CA -0.363 53.637 54.000 0.000 0.000 1.038 317 D CB 0.883 41.683 40.800 -0.000 0.000 1.120 317 D HN -0.020 nan 8.370 nan 0.000 0.564 318 D N 0.528 120.945 120.400 0.029 0.000 2.435 318 D HA 0.142 4.782 4.640 -0.000 0.000 0.230 318 D C -0.365 175.910 176.300 -0.042 0.000 1.215 318 D CA -0.024 53.959 54.000 -0.027 0.000 0.947 318 D CB -0.342 40.541 40.800 0.139 0.000 1.048 318 D HN 0.111 nan 8.370 nan 0.000 0.512 319 c N 2.691 121.181 118.600 -0.184 0.000 2.370 319 c HA 0.529 5.099 4.570 -0.000 0.000 0.354 319 c C -0.121 173.833 174.090 -0.228 0.000 1.218 319 c CA -0.627 55.632 56.329 -0.116 0.000 2.154 319 c CB -0.429 42.024 42.510 -0.094 0.000 2.391 319 c HN 0.459 nan 8.230 nan 0.000 0.540 320 Y N 0.134 120.420 120.300 -0.022 0.000 2.609 320 Y HA 0.564 5.114 4.550 -0.000 0.000 0.342 320 Y C -0.050 175.900 175.900 0.082 0.000 1.058 320 Y CA -1.049 57.085 58.100 0.056 0.000 1.055 320 Y CB 1.170 39.702 38.460 0.121 0.000 1.292 320 Y HN 0.520 nan 8.280 nan 0.000 0.476 321 K N 1.485 122.050 120.400 0.275 0.000 2.221 321 K HA 0.424 4.744 4.320 -0.000 0.000 0.258 321 K C -1.349 175.375 176.600 0.206 0.000 0.944 321 K CA -0.650 55.758 56.287 0.202 0.000 0.823 321 K CB 0.962 33.528 32.500 0.110 0.000 1.113 321 K HN 0.678 nan 8.250 nan 0.000 0.431 322 F N 3.229 123.118 119.950 -0.103 0.000 2.571 322 F HA 0.133 4.660 4.527 -0.000 0.000 0.384 322 F C 0.474 176.268 175.800 -0.010 0.000 1.058 322 F CA 0.183 58.072 58.000 -0.186 0.000 1.200 322 F CB 0.756 39.354 39.000 -0.670 0.000 1.077 322 F HN 0.689 nan 8.300 nan 0.000 0.558 323 A N 7.952 130.563 122.820 -0.348 0.000 2.610 323 A HA 0.377 4.697 4.320 -0.000 0.000 0.286 323 A C 0.062 177.441 177.584 -0.341 0.000 1.306 323 A CA -0.342 51.562 52.037 -0.222 0.000 0.942 323 A CB -0.663 18.301 19.000 -0.060 0.000 1.112 323 A HN 0.635 nan 8.150 nan 0.000 0.527 324 I N 1.012 121.153 120.570 -0.715 0.000 2.460 324 I HA 0.542 4.712 4.170 -0.000 0.000 0.298 324 I C 0.262 176.348 176.117 -0.052 0.000 0.989 324 I CA -0.420 60.668 61.300 -0.353 0.000 1.173 324 I CB 2.048 39.838 38.000 -0.351 0.000 1.338 324 I HN 0.320 nan 8.210 nan 0.000 0.456 325 S N 4.044 119.709 115.700 -0.058 0.000 2.611 325 S HA 0.494 4.964 4.470 -0.000 0.000 0.268 325 S C -1.271 173.089 174.600 -0.400 0.000 1.156 325 S CA -1.087 56.928 58.200 -0.308 0.000 0.817 325 S CB 1.934 65.024 63.200 -0.184 0.000 1.122 325 S HN 0.622 nan 8.310 nan 0.000 0.466 326 Q N 0.483 119.938 119.800 -0.575 0.000 2.195 326 Q HA 0.894 5.234 4.340 -0.000 0.000 0.250 326 Q C -0.717 175.171 176.000 -0.187 0.000 0.988 326 Q CA -1.044 54.520 55.803 -0.398 0.000 0.911 326 Q CB 1.498 29.939 28.738 -0.494 0.000 1.258 326 Q HN 0.698 nan 8.270 nan 0.000 0.475 327 S N -0.354 115.282 115.700 -0.107 0.000 2.625 327 S HA 0.332 4.802 4.470 -0.000 0.000 0.271 327 S C -0.538 174.013 174.600 -0.080 0.000 1.161 327 S CA -0.501 57.648 58.200 -0.086 0.000 0.820 327 S CB 1.662 64.814 63.200 -0.081 0.000 1.137 327 S HN 0.727 nan 8.310 nan 0.000 0.470 328 S N -1.125 114.521 115.700 -0.089 0.000 2.701 328 S HA 0.142 4.611 4.470 -0.000 0.000 0.242 328 S C 0.651 175.154 174.600 -0.161 0.000 1.025 328 S CA 0.322 58.451 58.200 -0.119 0.000 1.016 328 S CB -0.234 62.920 63.200 -0.076 0.000 0.977 328 S HN 0.798 nan 8.310 nan 0.000 0.546 329 T N -1.789 112.680 114.554 -0.142 0.000 3.182 329 T HA 0.639 4.989 4.350 -0.000 0.000 0.277 329 T C 0.953 175.542 174.700 -0.185 0.000 1.013 329 T CA 0.119 62.130 62.100 -0.148 0.000 0.900 329 T CB 0.228 69.027 68.868 -0.115 0.000 1.098 329 T HN 1.298 nan 8.240 nan 0.000 0.543 330 G N 0.994 109.687 108.800 -0.178 0.000 2.466 330 G HA2 0.038 3.998 3.960 -0.000 0.000 0.316 330 G HA3 0.038 3.998 3.960 -0.000 0.000 0.316 330 G C -0.587 174.266 174.900 -0.078 0.000 1.270 330 G CA -0.626 44.396 45.100 -0.130 0.000 0.982 330 G HN 0.404 nan 8.290 nan 0.000 0.506 331 T N 0.078 114.614 114.554 -0.031 0.000 2.897 331 T HA 0.545 4.895 4.350 -0.000 0.000 0.294 331 T C 0.121 174.794 174.700 -0.045 0.000 1.004 331 T CA 0.082 62.175 62.100 -0.012 0.000 1.106 331 T CB 1.425 70.309 68.868 0.028 0.000 0.949 331 T HN 1.184 nan 8.240 nan 0.000 0.520 332 V N 4.483 124.377 119.914 -0.033 0.000 2.447 332 V HA 0.341 4.460 4.120 -0.000 0.000 0.292 332 V C -0.224 175.878 176.094 0.014 0.000 1.021 332 V CA -0.702 61.582 62.300 -0.026 0.000 0.850 332 V CB 1.418 33.217 31.823 -0.041 0.000 1.005 332 V HN 0.890 nan 8.190 nan 0.000 0.426 333 M N 4.412 124.039 119.600 0.046 0.000 2.261 333 M HA 0.440 4.920 4.480 -0.000 0.000 0.349 333 M C 0.956 177.315 176.300 0.100 0.000 1.305 333 M CA 0.154 55.497 55.300 0.071 0.000 1.240 333 M CB 0.760 33.417 32.600 0.095 0.000 1.394 333 M HN 0.823 nan 8.290 nan 0.000 0.438 334 G N 0.991 109.840 108.800 0.082 0.000 2.574 334 G HA2 0.496 4.456 3.960 -0.000 0.000 0.248 334 G HA3 0.496 4.456 3.960 -0.000 0.000 0.248 334 G C 0.914 175.879 174.900 0.108 0.000 1.422 334 G CA 0.029 45.183 45.100 0.089 0.000 1.051 334 G HN 0.713 nan 8.290 nan 0.000 0.560 335 A N -1.410 121.476 122.820 0.110 0.000 1.986 335 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 335 A C 2.551 180.203 177.584 0.113 0.000 1.171 335 A CA 2.094 54.208 52.037 0.129 0.000 0.640 335 A CB -0.768 18.344 19.000 0.186 0.000 0.811 335 A HN 0.494 nan 8.150 nan 0.000 0.451 336 V N 0.510 120.483 119.914 0.098 0.000 2.231 336 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 336 V C 2.466 178.626 176.094 0.109 0.000 1.058 336 V CA 2.242 64.597 62.300 0.091 0.000 1.022 336 V CB -0.602 31.270 31.823 0.083 0.000 0.640 336 V HN 0.571 nan 8.190 nan 0.000 0.445 337 I N -0.797 119.859 120.570 0.144 0.000 2.163 337 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 337 I C 2.462 178.764 176.117 0.308 0.000 1.081 337 I CA 1.945 63.388 61.300 0.239 0.000 1.353 337 I CB -0.889 37.238 38.000 0.212 0.000 1.054 337 I HN 0.327 nan 8.210 nan 0.000 0.407 338 M N 0.040 119.780 119.600 0.233 0.000 2.296 338 M HA -0.177 4.303 4.480 -0.000 0.000 0.265 338 M C 1.861 178.227 176.300 0.109 0.000 1.064 338 M CA 1.419 56.850 55.300 0.220 0.000 1.109 338 M CB -0.478 32.201 32.600 0.131 0.000 1.396 338 M HN 0.183 nan 8.290 nan 0.000 0.430 339 E N 0.185 120.415 120.200 0.049 0.000 2.338 339 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 339 E C 2.015 178.555 176.600 -0.100 0.000 1.007 339 E CA 0.755 57.156 56.400 0.001 0.000 0.849 339 E CB -0.152 29.572 29.700 0.039 0.000 0.774 339 E HN 0.611 nan 8.360 nan 0.000 0.506 340 G N -0.049 108.567 108.800 -0.306 0.000 2.511 340 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.217 340 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.217 340 G C 0.147 174.386 174.900 -1.102 0.000 1.133 340 G CA 0.216 44.786 45.100 -0.884 0.000 0.792 340 G HN 0.014 nan 8.290 nan 0.000 0.539 341 F N -2.440 117.546 119.950 0.061 0.000 2.588 341 F HA 0.477 5.004 4.527 -0.000 0.000 0.314 341 F C -0.816 175.057 175.800 0.121 0.000 1.069 341 F CA -2.102 55.957 58.000 0.097 0.000 0.931 341 F CB 1.242 40.353 39.000 0.184 0.000 1.260 341 F HN -0.085 nan 8.300 nan 0.000 0.465 342 Y N 2.285 122.667 120.300 0.137 0.000 2.393 342 Y HA 0.582 5.131 4.550 -0.000 0.000 0.338 342 Y C -0.783 175.017 175.900 -0.166 0.000 1.029 342 Y CA -1.027 57.066 58.100 -0.011 0.000 1.239 342 Y CB 0.586 39.038 38.460 -0.013 0.000 1.170 342 Y HN 0.307 nan 8.280 nan 0.000 0.515 343 V N 7.363 126.976 119.914 -0.502 0.000 2.409 343 V HA 0.365 4.484 4.120 -0.000 0.000 0.291 343 V C -0.706 174.816 176.094 -0.953 0.000 1.020 343 V CA -1.044 60.763 62.300 -0.821 0.000 0.848 343 V CB 1.410 32.808 31.823 -0.708 0.000 0.990 343 V HN 0.526 nan 8.190 nan 0.000 0.430 344 V N 5.503 124.793 119.914 -1.040 0.000 2.328 344 V HA 0.407 4.527 4.120 -0.000 0.000 0.278 344 V C -0.455 175.135 176.094 -0.840 0.000 1.021 344 V CA -0.313 61.503 62.300 -0.807 0.000 0.838 344 V CB 1.044 32.504 31.823 -0.604 0.000 0.999 344 V HN 0.713 nan 8.190 nan 0.000 0.447 345 F N 2.869 122.307 119.950 -0.854 0.000 2.499 345 F HA 0.273 4.800 4.527 -0.000 0.000 0.353 345 F C 0.858 176.321 175.800 -0.562 0.000 1.196 345 F CA -0.630 56.819 58.000 -0.918 0.000 1.244 345 F CB 0.184 38.106 39.000 -1.797 0.000 1.577 345 F HN 0.429 nan 8.300 nan 0.000 0.614 346 D N 2.435 122.724 120.400 -0.185 0.000 2.558 346 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 346 D C 1.442 177.769 176.300 0.045 0.000 1.143 346 D CA 0.066 54.031 54.000 -0.058 0.000 1.010 346 D CB 0.204 40.978 40.800 -0.043 0.000 1.068 346 D HN 0.404 nan 8.370 nan 0.000 0.511 347 R N 1.435 122.003 120.500 0.112 0.000 2.120 347 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 347 R C 2.086 178.503 176.300 0.194 0.000 1.123 347 R CA 1.321 57.573 56.100 0.254 0.000 0.975 347 R CB -0.023 30.473 30.300 0.327 0.000 0.866 347 R HN 0.349 nan 8.270 nan 0.000 0.446 348 A N 1.324 124.226 122.820 0.136 0.000 1.940 348 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 348 A C 1.662 179.280 177.584 0.056 0.000 1.176 348 A CA 1.249 53.345 52.037 0.098 0.000 0.631 348 A CB -0.165 18.881 19.000 0.077 0.000 0.814 348 A HN 0.215 nan 8.150 nan 0.000 0.446 349 R N -1.039 119.474 120.500 0.023 0.000 2.507 349 R HA 0.190 4.530 4.340 -0.000 0.000 0.298 349 R C -0.537 175.766 176.300 0.006 0.000 0.999 349 R CA -0.137 55.953 56.100 -0.017 0.000 1.082 349 R CB 0.125 30.363 30.300 -0.102 0.000 1.246 349 R HN 0.412 nan 8.270 nan 0.000 0.553 350 K N 1.976 122.417 120.400 0.067 0.000 3.311 350 K HA -0.239 4.080 4.320 -0.000 0.000 0.270 350 K C -0.482 176.177 176.600 0.098 0.000 0.927 350 K CA 1.026 57.374 56.287 0.103 0.000 0.706 350 K CB -1.123 31.417 32.500 0.067 0.000 1.418 350 K HN 0.517 nan 8.250 nan 0.000 0.459 351 R N -0.717 119.836 120.500 0.088 0.000 2.739 351 R HA 0.659 4.999 4.340 -0.000 0.000 0.271 351 R C -1.038 175.307 176.300 0.075 0.000 1.010 351 R CA -1.100 55.058 56.100 0.096 0.000 0.897 351 R CB 1.303 31.618 30.300 0.025 0.000 1.236 351 R HN 0.056 nan 8.270 nan 0.000 0.466 352 I N 1.209 121.823 120.570 0.073 0.000 2.406 352 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 352 I C 0.181 176.199 176.117 -0.165 0.000 0.999 352 I CA -0.894 60.282 61.300 -0.207 0.000 1.124 352 I CB 2.286 40.064 38.000 -0.369 0.000 1.289 352 I HN 0.862 nan 8.210 nan 0.000 0.441 353 G N 5.221 113.720 108.800 -0.501 0.000 2.371 353 G HA2 0.713 4.673 3.960 -0.000 0.000 0.326 353 G HA3 0.713 4.673 3.960 -0.000 0.000 0.326 353 G C -1.265 173.121 174.900 -0.856 0.000 1.127 353 G CA -0.220 44.373 45.100 -0.846 0.000 0.885 353 G HN 0.332 nan 8.290 nan 0.000 0.477 354 F N 0.465 120.110 119.950 -0.509 0.000 2.540 354 F HA 0.732 5.259 4.527 -0.000 0.000 0.317 354 F C 0.411 176.056 175.800 -0.258 0.000 1.104 354 F CA -0.556 57.240 58.000 -0.340 0.000 0.913 354 F CB 2.750 41.576 39.000 -0.291 0.000 1.170 354 F HN 0.714 nan 8.300 nan 0.000 0.450 355 A N 1.449 124.312 122.820 0.072 0.000 2.556 355 A HA 0.756 5.076 4.320 -0.000 0.000 0.294 355 A C -1.393 176.413 177.584 0.369 0.000 1.091 355 A CA -0.855 51.275 52.037 0.154 0.000 0.704 355 A CB 1.178 20.145 19.000 -0.056 0.000 1.300 355 A HN 0.463 nan 8.150 nan 0.000 0.406 356 V N 1.759 121.875 119.914 0.336 0.000 2.540 356 V HA 0.196 4.316 4.120 -0.000 0.000 0.297 356 V C 1.198 177.417 176.094 0.209 0.000 1.024 356 V CA 0.469 62.906 62.300 0.229 0.000 1.105 356 V CB 1.026 32.917 31.823 0.113 0.000 0.938 356 V HN 0.911 nan 8.190 nan 0.000 0.482 357 S N 4.264 120.037 115.700 0.122 0.000 2.549 357 S HA 0.353 4.823 4.470 -0.000 0.000 0.279 357 S C 1.289 175.990 174.600 0.168 0.000 1.321 357 S CA -0.156 58.137 58.200 0.156 0.000 1.054 357 S CB 1.178 64.444 63.200 0.111 0.000 0.899 357 S HN 0.997 nan 8.310 nan 0.000 0.497 358 A N 3.376 126.255 122.820 0.098 0.000 2.216 358 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 358 A C 1.890 179.511 177.584 0.062 0.000 1.160 358 A CA 1.163 53.237 52.037 0.061 0.000 0.725 358 A CB -1.088 17.910 19.000 -0.003 0.000 0.784 358 A HN 1.221 nan 8.150 nan 0.000 0.472 359 c N -1.636 117.004 118.600 0.068 0.000 3.336 359 c HA 0.445 5.015 4.570 -0.000 0.000 0.291 359 c C 0.947 175.067 174.090 0.050 0.000 1.363 359 c CA -0.111 56.244 56.329 0.043 0.000 1.737 359 c CB -2.087 40.437 42.510 0.025 0.000 2.274 359 c HN 0.709 nan 8.230 nan 0.000 0.663 360 H N 1.328 120.408 119.070 0.016 0.000 2.790 360 H HA 0.452 5.008 4.556 -0.000 0.000 0.358 360 H C 0.091 175.481 175.328 0.103 0.000 1.103 360 H CA 0.275 56.317 56.048 -0.010 0.000 1.426 360 H CB 0.652 30.343 29.762 -0.119 0.000 1.424 360 H HN 0.393 nan 8.280 nan 0.000 0.599 361 V N 3.389 123.230 119.914 -0.122 0.000 2.455 361 V HA 0.330 4.450 4.120 -0.000 0.000 0.273 361 V C 0.061 176.045 176.094 -0.182 0.000 1.045 361 V CA -0.342 61.851 62.300 -0.178 0.000 0.976 361 V CB -0.014 31.733 31.823 -0.127 0.000 0.993 361 V HN 1.110 nan 8.190 nan 0.000 0.475 362 H N 3.320 122.172 119.070 -0.363 0.000 3.476 362 H HA 0.830 5.386 4.556 -0.000 0.000 0.317 362 H C -0.894 174.367 175.328 -0.112 0.000 1.674 362 H CA -0.059 55.860 56.048 -0.215 0.000 1.247 362 H CB 1.549 31.181 29.762 -0.217 0.000 1.740 362 H HN 0.679 nan 8.280 nan 0.000 0.667 363 D N -0.750 119.662 120.400 0.020 0.000 4.734 363 D HA 0.127 4.767 4.640 -0.000 0.000 0.324 363 D C 0.248 176.621 176.300 0.120 0.000 1.750 363 D CA -0.383 53.621 54.000 0.007 0.000 0.980 363 D CB 0.682 41.519 40.800 0.061 0.000 1.512 363 D HN 0.394 nan 8.370 nan 0.000 0.685 364 E N -1.559 118.749 120.200 0.179 0.000 2.465 364 E HA 0.368 4.718 4.350 -0.000 0.000 0.209 364 E C 1.030 177.688 176.600 0.097 0.000 0.951 364 E CA -0.074 56.399 56.400 0.122 0.000 0.997 364 E CB 0.084 29.824 29.700 0.066 0.000 1.025 364 E HN 0.232 nan 8.360 nan 0.000 0.500 365 F N 0.851 120.828 119.950 0.045 0.000 2.044 365 F HA 0.190 4.717 4.527 -0.000 0.000 0.287 365 F C 1.041 176.873 175.800 0.053 0.000 1.155 365 F CA 1.151 59.180 58.000 0.048 0.000 1.152 365 F CB 0.107 39.138 39.000 0.051 0.000 1.013 365 F HN -0.256 nan 8.300 nan 0.000 0.478 366 R N -1.141 119.521 120.500 0.269 0.000 2.888 366 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 366 R C -1.254 175.135 176.300 0.149 0.000 1.020 366 R CA -0.725 55.475 56.100 0.167 0.000 0.963 366 R CB 1.933 32.323 30.300 0.150 0.000 1.197 366 R HN -0.019 nan 8.270 nan 0.000 0.481 367 T N 0.218 114.840 114.554 0.114 0.000 2.956 367 T HA 0.416 4.766 4.350 -0.000 0.000 0.312 367 T C -0.670 174.039 174.700 0.016 0.000 1.151 367 T CA -0.791 61.384 62.100 0.126 0.000 1.024 367 T CB 1.909 70.832 68.868 0.091 0.000 1.140 367 T HN 0.728 nan 8.240 nan 0.000 0.473 368 A N 1.676 124.417 122.820 -0.131 0.000 2.561 368 A HA 0.584 4.904 4.320 -0.000 0.000 0.234 368 A C 0.462 177.944 177.584 -0.171 0.000 1.055 368 A CA 0.226 52.060 52.037 -0.339 0.000 0.756 368 A CB -0.413 18.003 19.000 -0.974 0.000 0.986 368 A HN 1.369 nan 8.150 nan 0.000 0.505 369 A N 1.600 124.445 122.820 0.042 0.000 2.572 369 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 369 A C -1.092 176.587 177.584 0.159 0.000 1.072 369 A CA -0.436 51.653 52.037 0.087 0.000 0.691 369 A CB 1.512 20.533 19.000 0.034 0.000 1.291 369 A HN 1.422 nan 8.150 nan 0.000 0.404 370 V N 1.398 121.375 119.914 0.106 0.000 2.483 370 V HA 0.596 4.716 4.120 -0.000 0.000 0.297 370 V C -0.502 175.538 176.094 -0.090 0.000 1.027 370 V CA -0.290 62.015 62.300 0.008 0.000 0.855 370 V CB 1.300 33.179 31.823 0.093 0.000 0.995 370 V HN 0.957 nan 8.190 nan 0.000 0.424 371 E N 2.176 122.229 120.200 -0.245 0.000 2.340 371 E HA 0.835 5.185 4.350 -0.000 0.000 0.273 371 E C -0.099 176.118 176.600 -0.637 0.000 0.891 371 E CA -0.564 55.658 56.400 -0.296 0.000 0.757 371 E CB 2.823 32.497 29.700 -0.044 0.000 1.231 371 E HN 0.919 nan 8.360 nan 0.000 0.439 372 G N 1.538 109.782 108.800 -0.927 0.000 2.488 372 G HA2 0.475 4.435 3.960 -0.000 0.000 0.301 372 G HA3 0.475 4.435 3.960 -0.000 0.000 0.301 372 G C -2.904 171.640 174.900 -0.593 0.000 1.339 372 G CA -0.809 43.574 45.100 -1.196 0.000 0.803 372 G HN 0.368 nan 8.290 nan 0.000 0.482 373 P HA 0.694 nan 4.420 nan 0.000 0.284 373 P C -1.389 175.609 177.300 -0.504 0.000 1.258 373 P CA -0.391 62.551 63.100 -0.263 0.000 0.824 373 P CB 1.200 32.976 31.700 0.126 0.000 1.038 374 F N -0.529 119.440 119.950 0.031 0.000 2.523 374 F HA 0.373 4.900 4.527 -0.001 0.000 0.329 374 F C 0.291 176.131 175.800 0.066 0.000 1.061 374 F CA -0.997 57.043 58.000 0.066 0.000 0.967 374 F CB 1.542 40.626 39.000 0.139 0.000 1.218 374 F HN -0.060 nan 8.300 nan 0.000 0.480 375 V N 1.502 121.562 119.914 0.242 0.000 2.364 375 V HA 0.435 4.555 4.120 -0.000 0.000 0.272 375 V C -0.517 175.636 176.094 0.098 0.000 1.036 375 V CA -0.322 62.060 62.300 0.137 0.000 0.880 375 V CB 0.900 32.779 31.823 0.093 0.000 0.991 375 V HN 0.791 nan 8.190 nan 0.000 0.460 376 T N 6.558 121.158 114.554 0.077 0.000 2.890 376 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 376 T C -0.333 174.383 174.700 0.026 0.000 0.993 376 T CA -0.423 61.690 62.100 0.021 0.000 0.979 376 T CB 1.059 69.926 68.868 -0.001 0.000 0.967 376 T HN 0.302 nan 8.240 nan 0.000 0.441 377 L N 2.231 123.461 121.223 0.011 0.000 2.399 377 L HA 0.447 4.786 4.340 -0.000 0.000 0.265 377 L C 0.223 177.099 176.870 0.011 0.000 1.089 377 L CA -0.711 54.138 54.840 0.015 0.000 0.802 377 L CB 0.365 42.430 42.059 0.009 0.000 1.180 377 L HN 0.656 nan 8.230 nan 0.000 0.454 378 D N 1.002 121.412 120.400 0.016 0.000 2.772 378 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 378 D C 1.008 177.321 176.300 0.021 0.000 1.143 378 D CA 0.816 54.824 54.000 0.014 0.000 0.700 378 D CB -0.667 40.135 40.800 0.004 0.000 1.076 378 D HN 0.586 nan 8.370 nan 0.000 0.430 379 M N -0.655 118.963 119.600 0.031 0.000 2.296 379 M HA -0.131 4.349 4.480 -0.000 0.000 0.265 379 M C 1.979 178.308 176.300 0.049 0.000 1.064 379 M CA 1.215 56.540 55.300 0.042 0.000 1.109 379 M CB -0.010 32.621 32.600 0.051 0.000 1.396 379 M HN -0.089 nan 8.290 nan 0.000 0.430 380 E N 0.927 121.153 120.200 0.043 0.000 2.110 380 E HA -0.165 4.184 4.350 -0.000 0.000 0.193 380 E C 1.305 177.927 176.600 0.038 0.000 0.988 380 E CA 1.109 57.534 56.400 0.042 0.000 0.804 380 E CB -0.153 29.566 29.700 0.032 0.000 0.745 380 E HN 0.361 nan 8.360 nan 0.000 0.458 381 D N -1.008 119.409 120.400 0.028 0.000 2.378 381 D HA -0.102 4.538 4.640 -0.000 0.000 0.222 381 D C 1.128 177.450 176.300 0.037 0.000 0.980 381 D CA 0.462 54.475 54.000 0.023 0.000 0.907 381 D CB -0.276 40.529 40.800 0.008 0.000 0.899 381 D HN 0.267 nan 8.370 nan 0.000 0.527 382 c N 0.564 119.196 118.600 0.054 0.000 2.500 382 c HA 0.200 4.770 4.570 -0.000 0.000 0.273 382 c C 1.603 175.761 174.090 0.114 0.000 1.428 382 c CA -0.185 56.191 56.329 0.078 0.000 1.766 382 c CB -1.024 41.545 42.510 0.098 0.000 1.817 382 c HN 0.229 nan 8.230 nan 0.000 0.543 383 G N -0.984 107.883 108.800 0.110 0.000 2.338 383 G HA2 0.428 4.388 3.960 -0.000 0.000 0.298 383 G HA3 0.428 4.388 3.960 -0.000 0.000 0.298 383 G C -1.022 173.980 174.900 0.169 0.000 1.140 383 G CA -0.043 45.144 45.100 0.144 0.000 0.860 383 G HN 0.379 nan 8.290 nan 0.000 0.470 384 Y N 3.000 123.362 120.300 0.104 0.000 2.359 384 Y HA 0.219 4.769 4.550 -0.000 0.000 0.334 384 Y C 0.987 176.939 175.900 0.086 0.000 1.058 384 Y CA -0.483 57.682 58.100 0.109 0.000 1.244 384 Y CB 0.928 39.506 38.460 0.197 0.000 1.187 384 Y HN 0.530 nan 8.280 nan 0.000 0.510 385 N N 5.330 123.660 118.700 -0.616 0.000 2.517 385 N HA 0.316 5.056 4.740 -0.000 0.000 0.202 385 N C 0.162 175.168 175.510 -0.840 0.000 1.042 385 N CA 1.548 54.284 53.050 -0.523 0.000 0.952 385 N CB 0.191 38.506 38.487 -0.286 0.000 1.211 385 N HN 0.587 nan 8.380 nan 0.000 0.458 386 I N 0.000 119.980 120.570 -0.984 0.000 2.984 386 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 386 I CA 0.000 nan 61.300 nan 0.000 1.566 386 I CB 0.000 nan 38.000 nan 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494