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 2zhu_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 VXXXXXXXDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYN 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 0.000 175.819 175.800 0.031 0.000 0.967 -1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 -1 F CB 0.000 39.022 39.000 0.036 0.000 1.145 0 V N -1.154 118.873 119.914 0.188 0.000 3.141 0 V HA -0.076 4.044 4.120 -0.001 0.000 0.265 0 V C 1.308 177.460 176.094 0.096 0.000 1.126 0 V CA 1.982 64.345 62.300 0.105 0.000 1.141 0 V CB -0.605 31.249 31.823 0.053 0.000 0.743 0 V HN 0.250 nan 8.190 nan 0.000 0.492 1 E N 0.878 121.153 120.200 0.125 0.000 2.158 1 E HA 0.078 4.428 4.350 -0.001 0.000 0.191 1 E C 2.021 178.711 176.600 0.151 0.000 0.982 1 E CA 1.288 57.767 56.400 0.132 0.000 0.823 1 E CB -0.481 29.300 29.700 0.134 0.000 0.766 1 E HN 0.573 nan 8.360 nan 0.000 0.468 2 M N 0.443 120.134 119.600 0.152 0.000 2.558 2 M HA 0.064 4.543 4.480 -0.001 0.000 0.255 2 M C 0.070 176.412 176.300 0.070 0.000 1.113 2 M CA 0.070 55.446 55.300 0.127 0.000 1.097 2 M CB 0.495 33.170 32.600 0.125 0.000 1.426 2 M HN -0.135 nan 8.290 nan 0.000 0.488 3 V N 2.247 122.196 119.914 0.059 0.000 2.673 3 V HA -0.095 4.024 4.120 -0.001 0.000 0.303 3 V C 0.681 176.766 176.094 -0.016 0.000 1.046 3 V CA 0.750 63.062 62.300 0.019 0.000 1.126 3 V CB 0.586 32.419 31.823 0.016 0.000 0.934 3 V HN 0.540 nan 8.190 nan 0.000 0.487 4 D N 2.923 123.307 120.400 -0.027 0.000 3.041 4 D HA -0.180 4.460 4.640 -0.001 0.000 0.220 4 D C 1.000 177.253 176.300 -0.079 0.000 1.157 4 D CA 1.156 55.127 54.000 -0.050 0.000 0.876 4 D CB -0.920 39.845 40.800 -0.058 0.000 1.107 4 D HN 0.891 nan 8.370 nan 0.000 0.422 5 N N 0.247 118.913 118.700 -0.057 0.000 2.449 5 N HA -0.001 4.739 4.740 -0.001 0.000 0.191 5 N C 0.334 175.821 175.510 -0.038 0.000 1.161 5 N CA 0.254 53.269 53.050 -0.058 0.000 0.863 5 N CB -0.080 38.428 38.487 0.034 0.000 0.980 5 N HN 0.396 nan 8.380 nan 0.000 0.458 6 L N 0.217 121.410 121.223 -0.051 0.000 2.329 6 L HA 0.562 4.902 4.340 -0.001 0.000 0.279 6 L C 0.280 177.074 176.870 -0.127 0.000 1.014 6 L CA -0.809 53.993 54.840 -0.063 0.000 0.814 6 L CB 1.673 43.733 42.059 0.001 0.000 1.257 6 L HN -0.035 nan 8.230 nan 0.000 0.424 7 R N 1.088 121.351 120.500 -0.396 0.000 2.885 7 R HA 0.903 5.243 4.340 -0.001 0.000 0.260 7 R C -0.488 175.272 176.300 -0.900 0.000 1.107 7 R CA -0.762 55.008 56.100 -0.551 0.000 0.978 7 R CB 2.097 32.084 30.300 -0.522 0.000 1.227 7 R HN 0.822 nan 8.270 nan 0.000 0.473 8 G N 0.341 108.807 108.800 -0.557 0.000 2.341 8 G HA2 0.174 4.134 3.960 -0.001 0.000 0.293 8 G HA3 0.174 4.134 3.960 -0.001 0.000 0.293 8 G C -1.787 173.046 174.900 -0.112 0.000 1.298 8 G CA -0.726 44.215 45.100 -0.265 0.000 0.868 8 G HN 0.148 nan 8.290 nan 0.000 0.540 9 K N 0.367 120.747 120.400 -0.033 0.000 2.259 9 K HA 0.676 4.996 4.320 -0.001 0.000 0.252 9 K C 0.321 176.866 176.600 -0.090 0.000 0.936 9 K CA -0.657 55.607 56.287 -0.039 0.000 0.810 9 K CB 1.786 34.300 32.500 0.022 0.000 1.143 9 K HN 0.695 nan 8.250 nan 0.000 0.427 10 S N 0.555 116.202 115.700 -0.089 0.000 2.642 10 S HA 0.085 4.555 4.470 -0.001 0.000 0.308 10 S C 1.280 175.846 174.600 -0.055 0.000 1.255 10 S CA 1.873 60.023 58.200 -0.082 0.000 1.057 10 S CB -0.418 62.754 63.200 -0.048 0.000 0.785 10 S HN 0.830 nan 8.310 nan 0.000 0.500 11 G N 4.082 112.847 108.800 -0.057 0.000 2.245 11 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.264 11 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.264 11 G C 0.523 175.420 174.900 -0.005 0.000 0.985 11 G CA 0.749 45.833 45.100 -0.027 0.000 0.625 11 G HN 0.751 nan 8.290 nan 0.000 0.536 12 Q N 0.299 120.101 119.800 0.004 0.000 2.220 12 Q HA 0.455 4.795 4.340 -0.001 0.000 0.205 12 Q C 1.276 177.325 176.000 0.082 0.000 0.865 12 Q CA 0.300 56.172 55.803 0.114 0.000 0.960 12 Q CB 0.832 29.690 28.738 0.200 0.000 1.097 12 Q HN 1.640 nan 8.270 nan 0.000 0.493 13 G N 0.759 109.516 108.800 -0.071 0.000 2.795 13 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.664 13 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.664 13 G C -1.202 173.569 174.900 -0.213 0.000 1.381 13 G CA -0.887 44.145 45.100 -0.114 0.000 0.853 13 G HN 0.208 nan 8.290 nan 0.000 0.545 14 Y N 0.105 120.348 120.300 -0.095 0.000 2.360 14 Y HA 0.657 5.207 4.550 -0.001 0.000 0.337 14 Y C 0.626 176.461 175.900 -0.109 0.000 1.039 14 Y CA -0.196 57.820 58.100 -0.141 0.000 1.109 14 Y CB 1.757 40.139 38.460 -0.130 0.000 1.201 14 Y HN 0.795 nan 8.280 nan 0.000 0.458 15 Y N 0.370 120.701 120.300 0.053 0.000 2.499 15 Y HA 0.802 5.352 4.550 -0.001 0.000 0.347 15 Y C -1.545 174.376 175.900 0.036 0.000 0.987 15 Y CA -1.810 56.294 58.100 0.007 0.000 1.044 15 Y CB 0.833 39.314 38.460 0.035 0.000 1.245 15 Y HN 0.437 nan 8.280 nan 0.000 0.461 16 V N 2.311 122.350 119.914 0.209 0.000 2.815 16 V HA 0.422 4.542 4.120 -0.001 0.000 0.314 16 V C -0.582 175.623 176.094 0.186 0.000 1.064 16 V CA -0.819 61.563 62.300 0.136 0.000 0.952 16 V CB 1.734 33.576 31.823 0.030 0.000 1.020 16 V HN 0.999 nan 8.190 nan 0.000 0.439 17 E N 5.082 125.390 120.200 0.179 0.000 2.313 17 E HA 0.501 4.850 4.350 -0.001 0.000 0.276 17 E C -0.798 175.847 176.600 0.074 0.000 1.031 17 E CA -0.257 56.235 56.400 0.153 0.000 0.857 17 E CB 0.925 30.739 29.700 0.189 0.000 1.040 17 E HN 0.700 nan 8.360 nan 0.000 0.408 18 M N 1.771 121.399 119.600 0.048 0.000 2.664 18 M HA 0.359 4.838 4.480 -0.001 0.000 0.279 18 M C -0.871 175.441 176.300 0.020 0.000 1.275 18 M CA -0.935 54.368 55.300 0.005 0.000 0.829 18 M CB 2.545 35.129 32.600 -0.026 0.000 1.727 18 M HN 0.590 nan 8.290 nan 0.000 0.459 19 T N -0.415 114.146 114.554 0.013 0.000 2.912 19 T HA 0.828 5.177 4.350 -0.001 0.000 0.299 19 T C -0.828 173.890 174.700 0.031 0.000 1.052 19 T CA -0.783 61.329 62.100 0.021 0.000 0.996 19 T CB 1.591 70.469 68.868 0.016 0.000 1.070 19 T HN 0.728 nan 8.240 nan 0.000 0.465 20 V N -1.019 118.909 119.914 0.022 0.000 2.962 20 V HA 1.007 5.127 4.120 -0.001 0.000 0.313 20 V C 0.583 176.736 176.094 0.099 0.000 1.099 20 V CA -0.018 62.289 62.300 0.011 0.000 0.971 20 V CB 0.744 32.430 31.823 -0.228 0.000 1.028 20 V HN 2.085 nan 8.190 nan 0.000 0.430 21 G N 2.581 111.473 108.800 0.152 0.000 2.888 21 G HA2 0.052 4.012 3.960 -0.001 0.000 0.441 21 G HA3 0.052 4.012 3.960 -0.001 0.000 0.441 21 G C -0.301 174.677 174.900 0.129 0.000 1.461 21 G CA -0.179 45.044 45.100 0.204 0.000 0.897 21 G HN 1.895 nan 8.290 nan 0.000 0.547 22 S N 2.477 118.247 115.700 0.118 0.000 2.659 22 S HA 0.703 5.173 4.470 -0.001 0.000 0.312 22 S C -2.053 172.584 174.600 0.062 0.000 1.114 22 S CA -0.620 57.626 58.200 0.076 0.000 1.063 22 S CB 2.703 65.943 63.200 0.067 0.000 0.996 22 S HN 0.824 nan 8.310 nan 0.000 0.478 23 P HA 0.247 nan 4.420 nan 0.000 0.272 23 P C -2.809 174.520 177.300 0.049 0.000 1.240 23 P CA -1.569 61.553 63.100 0.038 0.000 0.791 23 P CB -0.684 31.030 31.700 0.023 0.000 0.978 24 P HA 0.067 nan 4.420 nan 0.000 0.267 24 P C -0.649 176.674 177.300 0.038 0.000 1.209 24 P CA 0.510 63.636 63.100 0.043 0.000 0.763 24 P CB 0.423 32.139 31.700 0.027 0.000 0.816 25 Q N 1.695 121.526 119.800 0.053 0.000 2.347 25 Q HA 0.273 4.612 4.340 -0.001 0.000 0.262 25 Q C -0.134 175.883 176.000 0.028 0.000 0.980 25 Q CA -0.457 55.372 55.803 0.044 0.000 0.867 25 Q CB 1.180 29.976 28.738 0.096 0.000 1.242 25 Q HN 0.383 nan 8.270 nan 0.000 0.453 26 T N 3.847 118.409 114.554 0.014 0.000 2.851 26 T HA 0.445 4.795 4.350 -0.001 0.000 0.298 26 T C -0.181 174.526 174.700 0.012 0.000 0.977 26 T CA -0.017 62.092 62.100 0.015 0.000 1.126 26 T CB 0.224 69.100 68.868 0.014 0.000 0.916 26 T HN 0.345 nan 8.240 nan 0.000 0.529 27 L N 3.114 124.351 121.223 0.023 0.000 2.466 27 L HA 0.465 4.805 4.340 -0.001 0.000 0.258 27 L C -0.524 176.370 176.870 0.040 0.000 0.973 27 L CA -1.250 53.603 54.840 0.022 0.000 0.826 27 L CB 2.072 44.147 42.059 0.027 0.000 1.372 27 L HN 0.400 nan 8.230 nan 0.000 0.409 28 N N 2.789 121.493 118.700 0.005 0.000 2.434 28 N HA 0.532 5.271 4.740 -0.001 0.000 0.272 28 N C -1.018 174.547 175.510 0.092 0.000 1.040 28 N CA -0.282 52.771 53.050 0.004 0.000 0.956 28 N CB 1.565 39.842 38.487 -0.350 0.000 1.108 28 N HN 0.322 nan 8.380 nan 0.000 0.481 29 I N 2.512 123.179 120.570 0.162 0.000 2.436 29 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 29 I C 0.462 176.630 176.117 0.085 0.000 1.010 29 I CA -0.657 60.729 61.300 0.143 0.000 1.098 29 I CB 1.488 39.575 38.000 0.144 0.000 1.266 29 I HN 0.263 nan 8.210 nan 0.000 0.434 30 L N 5.600 126.768 121.223 -0.091 0.000 2.499 30 L HA 0.119 4.459 4.340 -0.001 0.000 0.273 30 L C -0.137 176.645 176.870 -0.147 0.000 1.195 30 L CA -0.083 54.598 54.840 -0.264 0.000 0.882 30 L CB 0.981 42.609 42.059 -0.718 0.000 1.133 30 L HN 0.295 nan 8.230 nan 0.000 0.483 31 V N 3.625 123.475 119.914 -0.107 0.000 2.353 31 V HA 0.147 4.267 4.120 -0.001 0.000 0.264 31 V C -0.302 175.723 176.094 -0.116 0.000 1.049 31 V CA -0.239 61.987 62.300 -0.124 0.000 0.896 31 V CB 1.247 33.002 31.823 -0.114 0.000 1.025 31 V HN 0.612 nan 8.190 nan 0.000 0.475 32 D N 3.255 123.587 120.400 -0.114 0.000 2.440 32 D HA 0.226 4.865 4.640 -0.001 0.000 0.252 32 D C 1.129 177.410 176.300 -0.032 0.000 1.180 32 D CA -0.214 53.751 54.000 -0.059 0.000 0.894 32 D CB 1.791 42.573 40.800 -0.031 0.000 1.111 32 D HN 0.558 nan 8.370 nan 0.000 0.544 33 T N -0.101 114.442 114.554 -0.018 0.000 3.160 33 T HA 0.133 4.483 4.350 -0.001 0.000 0.257 33 T C 1.506 176.350 174.700 0.239 0.000 1.147 33 T CA 0.322 62.471 62.100 0.081 0.000 1.064 33 T CB 0.155 68.998 68.868 -0.042 0.000 0.949 33 T HN 0.297 nan 8.240 nan 0.000 0.526 34 G N 0.840 109.741 108.800 0.168 0.000 3.189 34 G HA2 0.426 4.385 3.960 -0.001 0.000 0.225 34 G HA3 0.426 4.385 3.960 -0.001 0.000 0.225 34 G C 0.323 175.361 174.900 0.230 0.000 1.159 34 G CA 0.117 45.355 45.100 0.230 0.000 0.763 34 G HN 0.767 nan 8.290 nan 0.000 0.549 35 S N -1.921 113.861 115.700 0.137 0.000 2.671 35 S HA 0.639 5.109 4.470 -0.001 0.000 0.277 35 S C -0.043 174.595 174.600 0.064 0.000 1.165 35 S CA -0.297 57.972 58.200 0.114 0.000 0.822 35 S CB 1.838 65.148 63.200 0.184 0.000 1.150 35 S HN -0.062 nan 8.310 nan 0.000 0.479 36 S N 0.197 115.943 115.700 0.078 0.000 2.819 36 S HA 0.380 4.849 4.470 -0.001 0.000 0.249 36 S C -0.478 174.208 174.600 0.144 0.000 1.030 36 S CA -0.466 57.780 58.200 0.076 0.000 1.052 36 S CB -0.415 62.810 63.200 0.042 0.000 1.017 36 S HN 0.682 nan 8.310 nan 0.000 0.576 37 N N 1.160 119.978 118.700 0.197 0.000 2.417 37 N HA 0.501 5.241 4.740 -0.001 0.000 0.300 37 N C -1.430 174.236 175.510 0.260 0.000 1.102 37 N CA -0.491 52.712 53.050 0.254 0.000 0.886 37 N CB 0.868 39.575 38.487 0.367 0.000 1.203 37 N HN 0.118 nan 8.380 nan 0.000 0.496 38 F N 2.335 122.322 119.950 0.061 0.000 2.334 38 F HA 0.710 5.237 4.527 -0.001 0.000 0.367 38 F C -0.787 174.970 175.800 -0.071 0.000 1.115 38 F CA -1.508 56.479 58.000 -0.023 0.000 1.116 38 F CB -0.202 38.795 39.000 -0.004 0.000 1.230 38 F HN 0.459 nan 8.300 nan 0.000 0.484 39 A N 6.234 128.858 122.820 -0.326 0.000 2.374 39 A HA 0.785 5.105 4.320 -0.001 0.000 0.305 39 A C -1.460 175.824 177.584 -0.500 0.000 1.053 39 A CA -0.375 51.302 52.037 -0.599 0.000 0.726 39 A CB 1.379 19.663 19.000 -1.192 0.000 1.229 39 A HN 1.126 nan 8.150 nan 0.000 0.431 40 V N 0.019 119.689 119.914 -0.407 0.000 2.876 40 V HA 0.939 5.058 4.120 -0.001 0.000 0.312 40 V C 0.417 176.551 176.094 0.067 0.000 1.085 40 V CA -0.242 61.974 62.300 -0.140 0.000 0.945 40 V CB 1.297 32.967 31.823 -0.257 0.000 1.017 40 V HN 1.599 nan 8.190 nan 0.000 0.428 41 G N 1.656 110.610 108.800 0.257 0.000 2.353 41 G HA2 0.518 4.477 3.960 -0.001 0.000 0.239 41 G HA3 0.518 4.477 3.960 -0.001 0.000 0.239 41 G C 0.465 175.493 174.900 0.214 0.000 1.295 41 G CA 0.145 45.403 45.100 0.263 0.000 0.884 41 G HN 2.012 nan 8.290 nan 0.000 0.537 42 A N 1.180 124.105 122.820 0.176 0.000 2.605 42 A HA 0.776 5.096 4.320 -0.001 0.000 0.292 42 A C 0.545 178.176 177.584 0.079 0.000 1.055 42 A CA 0.681 52.834 52.037 0.194 0.000 0.969 42 A CB 0.077 19.150 19.000 0.122 0.000 1.236 42 A HN 1.930 nan 8.150 nan 0.000 0.534 43 A N -0.176 122.542 122.820 -0.170 0.000 2.594 43 A HA 0.726 5.046 4.320 -0.001 0.000 0.295 43 A C -3.147 173.903 177.584 -0.890 0.000 1.071 43 A CA -1.326 50.430 52.037 -0.469 0.000 0.685 43 A CB 0.631 19.524 19.000 -0.179 0.000 1.285 43 A HN -0.043 nan 8.150 nan 0.000 0.405 44 P HA 0.007 nan 4.420 nan 0.000 0.238 44 P C -0.350 176.749 177.300 -0.334 0.000 1.649 44 P CA 0.395 63.054 63.100 -0.735 0.000 0.960 44 P CB -0.656 30.782 31.700 -0.436 0.000 1.911 45 H N 3.429 122.280 119.070 -0.365 0.000 2.886 45 H HA 0.046 4.601 4.556 -0.001 0.000 0.329 45 H C -1.052 174.130 175.328 -0.245 0.000 1.044 45 H CA -1.509 54.377 56.048 -0.269 0.000 1.456 45 H CB 0.989 30.608 29.762 -0.238 0.000 1.464 45 H HN 0.127 nan 8.280 nan 0.000 0.573 46 P HA -0.190 nan 4.420 nan 0.000 0.218 46 P C 1.132 178.557 177.300 0.208 0.000 1.146 46 P CA 1.055 64.107 63.100 -0.081 0.000 0.813 46 P CB -0.002 31.600 31.700 -0.162 0.000 0.778 47 F N -0.609 119.451 119.950 0.183 0.000 2.710 47 F HA 0.146 4.673 4.527 -0.001 0.000 0.298 47 F C 1.590 177.262 175.800 -0.214 0.000 1.137 47 F CA -0.575 57.409 58.000 -0.025 0.000 1.444 47 F CB -1.104 37.880 39.000 -0.026 0.000 1.111 47 F HN -0.163 nan 8.300 nan 0.000 0.580 48 L N -0.318 120.874 121.223 -0.053 0.000 2.326 48 L HA 0.146 4.486 4.340 -0.001 0.000 0.278 48 L C 1.395 178.214 176.870 -0.085 0.000 1.092 48 L CA -0.350 54.389 54.840 -0.168 0.000 0.810 48 L CB 0.846 42.749 42.059 -0.259 0.000 1.153 48 L HN -0.018 nan 8.230 nan 0.000 0.439 49 H N 2.082 121.089 119.070 -0.105 0.000 2.462 49 H HA 0.054 4.610 4.556 -0.001 0.000 0.292 49 H C 0.138 175.454 175.328 -0.021 0.000 1.049 49 H CA 0.730 56.741 56.048 -0.062 0.000 1.334 49 H CB 0.227 29.935 29.762 -0.090 0.000 1.404 49 H HN 0.511 nan 8.280 nan 0.000 0.544 50 R N -1.664 118.906 120.500 0.116 0.000 2.752 50 R HA 0.318 4.658 4.340 -0.001 0.000 0.277 50 R C -1.863 174.529 176.300 0.153 0.000 1.024 50 R CA -1.107 55.035 56.100 0.071 0.000 0.866 50 R CB 1.297 31.581 30.300 -0.026 0.000 1.278 50 R HN 0.088 nan 8.270 nan 0.000 0.473 51 Y N -2.434 117.852 120.300 -0.023 0.000 2.656 51 Y HA 0.507 5.057 4.550 -0.001 0.000 0.334 51 Y C -1.503 174.435 175.900 0.065 0.000 1.179 51 Y CA -1.697 56.400 58.100 -0.005 0.000 1.050 51 Y CB 0.454 38.892 38.460 -0.038 0.000 1.308 51 Y HN 0.609 nan 8.280 nan 0.000 0.456 52 Y N 2.763 123.092 120.300 0.048 0.000 2.496 52 Y HA 0.320 4.870 4.550 -0.001 0.000 0.334 52 Y C -0.473 175.418 175.900 -0.015 0.000 1.080 52 Y CA -0.490 57.591 58.100 -0.032 0.000 1.355 52 Y CB 0.786 39.221 38.460 -0.042 0.000 1.193 52 Y HN 0.702 nan 8.280 nan 0.000 0.523 53 Q N 7.237 126.869 119.800 -0.280 0.000 2.506 53 Q HA 0.279 4.618 4.340 -0.001 0.000 0.242 53 Q C 0.911 176.548 176.000 -0.604 0.000 1.060 53 Q CA -0.482 55.101 55.803 -0.367 0.000 0.826 53 Q CB 1.088 29.688 28.738 -0.231 0.000 1.169 53 Q HN 0.812 nan 8.270 nan 0.000 0.521 54 R N 1.246 121.176 120.500 -0.950 0.000 2.094 54 R HA -0.249 4.091 4.340 -0.001 0.000 0.239 54 R C 2.175 178.167 176.300 -0.513 0.000 1.137 54 R CA 1.902 57.384 56.100 -1.030 0.000 0.943 54 R CB -0.119 29.390 30.300 -1.317 0.000 0.850 54 R HN 0.579 nan 8.270 nan 0.000 0.433 55 Q N 1.523 121.116 119.800 -0.344 0.000 2.376 55 Q HA -0.180 4.159 4.340 -0.001 0.000 0.211 55 Q C 1.429 177.369 176.000 -0.100 0.000 0.986 55 Q CA 1.624 57.330 55.803 -0.161 0.000 0.886 55 Q CB -0.171 28.499 28.738 -0.113 0.000 0.927 55 Q HN 0.496 nan 8.270 nan 0.000 0.457 56 L N 0.834 121.982 121.223 -0.124 0.000 2.592 56 L HA 0.232 4.572 4.340 -0.001 0.000 0.227 56 L C 0.860 177.721 176.870 -0.015 0.000 1.127 56 L CA -0.095 54.709 54.840 -0.061 0.000 0.884 56 L CB 0.315 42.332 42.059 -0.070 0.000 1.065 56 L HN 0.009 nan 8.230 nan 0.000 0.457 57 S N -0.576 115.124 115.700 0.001 0.000 2.433 57 S HA 0.195 4.665 4.470 -0.001 0.000 0.310 57 S C 1.198 175.870 174.600 0.119 0.000 1.097 57 S CA -0.497 57.757 58.200 0.089 0.000 1.103 57 S CB 1.347 64.653 63.200 0.177 0.000 0.992 57 S HN 0.299 nan 8.310 nan 0.000 0.469 58 S N 3.015 118.771 115.700 0.094 0.000 2.453 58 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 58 S C 1.492 176.151 174.600 0.100 0.000 1.005 58 S CA 1.140 59.390 58.200 0.084 0.000 0.949 58 S CB -0.782 62.452 63.200 0.056 0.000 0.774 58 S HN 0.869 nan 8.310 nan 0.000 0.510 59 T N -2.235 112.393 114.554 0.123 0.000 3.107 59 T HA 0.211 4.560 4.350 -0.001 0.000 0.249 59 T C 0.231 175.019 174.700 0.148 0.000 1.096 59 T CA -0.566 61.601 62.100 0.112 0.000 1.012 59 T CB -0.695 68.234 68.868 0.101 0.000 0.977 59 T HN 0.427 nan 8.240 nan 0.000 0.527 60 Y N 3.105 123.456 120.300 0.084 0.000 2.425 60 Y HA 0.425 4.974 4.550 -0.001 0.000 0.331 60 Y C 0.116 176.059 175.900 0.073 0.000 1.157 60 Y CA -1.071 57.091 58.100 0.103 0.000 1.372 60 Y CB 0.469 38.983 38.460 0.088 0.000 1.253 60 Y HN 0.043 nan 8.280 nan 0.000 0.536 61 R N 4.865 124.836 120.500 -0.882 0.000 2.502 61 R HA 0.173 4.513 4.340 -0.001 0.000 0.300 61 R C -1.493 174.252 176.300 -0.925 0.000 0.984 61 R CA -1.016 54.679 56.100 -0.675 0.000 0.882 61 R CB 1.300 31.434 30.300 -0.277 0.000 1.180 61 R HN 0.660 nan 8.270 nan 0.000 0.444 62 D N 3.395 123.434 120.400 -0.603 0.000 2.308 62 D HA 0.071 4.710 4.640 -0.001 0.000 0.251 62 D C 0.596 176.836 176.300 -0.099 0.000 1.127 62 D CA -0.073 53.790 54.000 -0.228 0.000 0.876 62 D CB 1.274 42.100 40.800 0.043 0.000 1.176 62 D HN 0.501 nan 8.370 nan 0.000 0.446 63 L N 3.698 124.906 121.223 -0.025 0.000 2.611 63 L HA 0.175 4.514 4.340 -0.001 0.000 0.229 63 L C 1.020 177.906 176.870 0.026 0.000 1.137 63 L CA -0.110 54.732 54.840 0.003 0.000 0.901 63 L CB -0.106 41.970 42.059 0.028 0.000 1.098 63 L HN 0.430 nan 8.230 nan 0.000 0.456 64 R N 0.825 121.349 120.500 0.040 0.000 3.405 64 R HA -0.213 4.127 4.340 -0.001 0.000 0.258 64 R C 0.023 176.348 176.300 0.043 0.000 1.030 64 R CA 0.793 56.919 56.100 0.043 0.000 0.691 64 R CB -1.452 28.864 30.300 0.027 0.000 1.093 64 R HN 0.283 nan 8.270 nan 0.000 0.448 65 K N -0.270 120.164 120.400 0.057 0.000 2.501 65 K HA 0.497 4.817 4.320 -0.001 0.000 0.252 65 K C -0.231 176.411 176.600 0.070 0.000 0.934 65 K CA -0.208 56.111 56.287 0.053 0.000 0.797 65 K CB 1.939 34.468 32.500 0.049 0.000 1.270 65 K HN 0.139 nan 8.250 nan 0.000 0.431 66 G N 1.067 109.901 108.800 0.057 0.000 2.462 66 G HA2 0.597 4.557 3.960 -0.001 0.000 0.319 66 G HA3 0.597 4.557 3.960 -0.001 0.000 0.319 66 G C -1.410 173.527 174.900 0.061 0.000 1.171 66 G CA -0.547 44.594 45.100 0.068 0.000 0.920 66 G HN 0.384 nan 8.290 nan 0.000 0.499 67 V N 0.351 120.306 119.914 0.069 0.000 2.841 67 V HA 0.735 4.854 4.120 -0.001 0.000 0.310 67 V C -2.069 173.979 176.094 -0.077 0.000 1.090 67 V CA -0.962 61.340 62.300 0.004 0.000 0.930 67 V CB 1.915 33.761 31.823 0.039 0.000 1.014 67 V HN 0.780 nan 8.190 nan 0.000 0.425 68 Y N 5.125 125.224 120.300 -0.334 0.000 2.329 68 Y HA 0.720 5.270 4.550 -0.001 0.000 0.328 68 Y C -1.042 174.486 175.900 -0.619 0.000 0.992 68 Y CA -0.632 57.206 58.100 -0.438 0.000 1.151 68 Y CB 2.045 40.351 38.460 -0.257 0.000 1.150 68 Y HN 0.463 nan 8.280 nan 0.000 0.450 69 V N 9.365 128.437 119.914 -1.402 0.000 2.326 69 V HA 0.415 4.535 4.120 -0.001 0.000 0.281 69 V C -2.317 172.950 176.094 -1.378 0.000 1.015 69 V CA -1.880 59.614 62.300 -1.343 0.000 0.823 69 V CB 1.054 31.824 31.823 -1.755 0.000 1.009 69 V HN 0.662 nan 8.190 nan 0.000 0.436 70 P HA 0.458 nan 4.420 nan 0.000 0.277 70 P C -1.035 175.891 177.300 -0.624 0.000 1.271 70 P CA -0.109 62.607 63.100 -0.640 0.000 0.795 70 P CB 0.771 32.342 31.700 -0.215 0.000 1.101 71 Y N -2.670 117.584 120.300 -0.078 0.000 2.840 71 Y HA 0.143 4.693 4.550 -0.001 0.000 0.324 71 Y C 1.966 177.873 175.900 0.011 0.000 1.378 71 Y CA -0.841 57.252 58.100 -0.012 0.000 1.077 71 Y CB 0.614 39.089 38.460 0.024 0.000 1.361 71 Y HN 0.110 nan 8.280 nan 0.000 0.459 72 T N 0.199 114.888 114.554 0.224 0.000 2.685 72 T HA -0.259 4.091 4.350 -0.001 0.000 0.268 72 T C 0.696 175.460 174.700 0.107 0.000 1.034 72 T CA 2.381 64.552 62.100 0.119 0.000 1.149 72 T CB -0.262 68.650 68.868 0.072 0.000 0.860 72 T HN 0.685 nan 8.240 nan 0.000 0.449 73 Q N -1.082 118.797 119.800 0.131 0.000 1.882 73 Q HA 0.416 4.755 4.340 -0.001 0.000 0.188 73 Q C 0.267 176.346 176.000 0.132 0.000 0.795 73 Q CA -0.392 55.476 55.803 0.109 0.000 0.932 73 Q CB 0.414 29.201 28.738 0.082 0.000 1.239 73 Q HN 0.365 nan 8.270 nan 0.000 0.406 74 G N 1.078 109.995 108.800 0.195 0.000 3.086 74 G HA2 0.804 4.764 3.960 -0.001 0.000 0.282 74 G HA3 0.804 4.764 3.960 -0.001 0.000 0.282 74 G C -1.557 173.451 174.900 0.182 0.000 1.343 74 G CA -0.393 44.839 45.100 0.221 0.000 0.895 74 G HN 0.185 nan 8.290 nan 0.000 0.557 75 K N -1.801 118.688 120.400 0.149 0.000 2.931 75 K HA 0.396 4.716 4.320 -0.001 0.000 0.292 75 K C -1.692 174.809 176.600 -0.165 0.000 1.077 75 K CA -0.901 55.238 56.287 -0.247 0.000 0.829 75 K CB 0.429 32.606 32.500 -0.538 0.000 1.488 75 K HN 1.217 nan 8.250 nan 0.000 0.358 76 W N 0.941 121.908 121.300 -0.556 0.000 3.022 76 W HA 0.776 5.436 4.660 -0.001 0.000 0.335 76 W C -1.400 174.844 176.519 -0.459 0.000 1.133 76 W CA -0.564 56.467 57.345 -0.523 0.000 1.219 76 W CB 1.608 30.530 29.460 -0.896 0.000 1.409 76 W HN 0.937 nan 8.180 nan 0.000 0.507 77 E N 2.164 122.430 120.200 0.110 0.000 2.383 77 E HA 0.844 5.194 4.350 -0.001 0.000 0.275 77 E C -0.763 176.009 176.600 0.285 0.000 0.918 77 E CA -0.938 55.515 56.400 0.088 0.000 0.764 77 E CB 2.486 32.269 29.700 0.138 0.000 1.252 77 E HN 0.767 nan 8.360 nan 0.000 0.449 78 G N 0.611 109.571 108.800 0.266 0.000 2.489 78 G HA2 0.354 4.314 3.960 -0.001 0.000 0.305 78 G HA3 0.354 4.314 3.960 -0.001 0.000 0.305 78 G C -1.710 173.303 174.900 0.189 0.000 1.311 78 G CA -0.759 44.482 45.100 0.235 0.000 0.813 78 G HN 0.524 nan 8.290 nan 0.000 0.480 79 E N -0.130 120.172 120.200 0.169 0.000 2.166 79 E HA 0.620 4.969 4.350 -0.001 0.000 0.275 79 E C -0.212 176.502 176.600 0.191 0.000 0.941 79 E CA -0.580 55.915 56.400 0.158 0.000 0.784 79 E CB 1.191 30.976 29.700 0.141 0.000 1.115 79 E HN 0.435 nan 8.360 nan 0.000 0.399 80 L N 3.369 124.695 121.223 0.171 0.000 2.418 80 L HA 0.736 5.076 4.340 -0.001 0.000 0.265 80 L C 0.850 177.828 176.870 0.181 0.000 1.143 80 L CA 0.122 55.065 54.840 0.171 0.000 0.809 80 L CB 1.077 43.215 42.059 0.130 0.000 1.124 80 L HN 0.765 nan 8.230 nan 0.000 0.456 81 G N 0.252 109.161 108.800 0.181 0.000 2.490 81 G HA2 0.579 4.538 3.960 -0.001 0.000 0.308 81 G HA3 0.579 4.538 3.960 -0.001 0.000 0.308 81 G C -1.301 173.664 174.900 0.108 0.000 1.286 81 G CA 0.067 45.233 45.100 0.110 0.000 0.825 81 G HN 0.629 nan 8.290 nan 0.000 0.479 82 T N -2.188 112.383 114.554 0.029 0.000 2.883 82 T HA 0.758 5.108 4.350 -0.001 0.000 0.301 82 T C -1.704 173.070 174.700 0.123 0.000 1.158 82 T CA -0.571 61.583 62.100 0.089 0.000 1.007 82 T CB 2.982 71.873 68.868 0.038 0.000 1.186 82 T HN 0.802 nan 8.240 nan 0.000 0.499 83 D N -0.149 120.353 120.400 0.170 0.000 2.725 83 D HA 0.275 4.915 4.640 -0.001 0.000 0.292 83 D C -1.070 175.324 176.300 0.156 0.000 1.288 83 D CA -0.675 53.443 54.000 0.196 0.000 0.784 83 D CB 1.603 42.599 40.800 0.326 0.000 1.308 83 D HN 0.720 nan 8.370 nan 0.000 0.429 84 L N 1.384 122.689 121.223 0.136 0.000 2.369 84 L HA 0.393 4.733 4.340 -0.001 0.000 0.279 84 L C -0.026 176.914 176.870 0.117 0.000 1.108 84 L CA -0.535 54.370 54.840 0.108 0.000 0.852 84 L CB 0.830 42.938 42.059 0.081 0.000 1.169 84 L HN 0.074 nan 8.230 nan 0.000 0.452 85 V N 2.610 122.607 119.914 0.138 0.000 2.581 85 V HA 0.596 4.716 4.120 -0.001 0.000 0.303 85 V C 0.034 176.196 176.094 0.113 0.000 1.041 85 V CA -0.392 61.995 62.300 0.144 0.000 0.907 85 V CB 1.880 33.840 31.823 0.228 0.000 0.994 85 V HN 0.833 nan 8.190 nan 0.000 0.442 86 S N 3.594 119.328 115.700 0.057 0.000 2.556 86 S HA 0.740 5.210 4.470 -0.001 0.000 0.271 86 S C -1.289 173.310 174.600 -0.001 0.000 1.135 86 S CA -0.597 57.627 58.200 0.039 0.000 0.858 86 S CB 1.535 64.749 63.200 0.023 0.000 1.114 86 S HN 0.550 nan 8.310 nan 0.000 0.468 87 I N 4.705 125.278 120.570 0.006 0.000 2.502 87 I HA 0.335 4.505 4.170 -0.001 0.000 0.276 87 I C -1.526 174.575 176.117 -0.027 0.000 1.057 87 I CA -2.252 59.042 61.300 -0.010 0.000 1.163 87 I CB 1.981 39.988 38.000 0.012 0.000 1.288 87 I HN 0.539 nan 8.210 nan 0.000 0.479 88 P HA -0.226 nan 4.420 nan 0.000 0.218 88 P C 0.656 177.753 177.300 -0.338 0.000 1.154 88 P CA 1.714 64.676 63.100 -0.230 0.000 0.872 88 P CB 0.050 31.565 31.700 -0.309 0.000 0.790 89 H N -0.824 118.266 119.070 0.034 0.000 2.524 89 H HA 0.490 5.045 4.556 -0.001 0.000 0.297 89 H C 1.203 176.559 175.328 0.048 0.000 1.115 89 H CA 0.145 56.217 56.048 0.040 0.000 1.027 89 H CB 0.108 29.890 29.762 0.035 0.000 1.591 89 H HN 0.187 nan 8.280 nan 0.000 0.543 90 G N 1.001 109.861 108.800 0.100 0.000 3.247 90 G HA2 0.294 4.254 3.960 -0.001 0.000 0.226 90 G HA3 0.294 4.254 3.960 -0.001 0.000 0.226 90 G C -2.522 172.437 174.900 0.098 0.000 1.220 90 G CA -1.197 43.965 45.100 0.103 0.000 0.875 90 G HN -0.059 nan 8.290 nan 0.000 0.606 91 P HA 0.106 nan 4.420 nan 0.000 0.271 91 P C -0.667 176.664 177.300 0.052 0.000 1.216 91 P CA -0.141 63.014 63.100 0.092 0.000 0.776 91 P CB 0.953 32.704 31.700 0.085 0.000 0.881 92 N N 2.555 121.281 118.700 0.042 0.000 3.127 92 N HA 0.166 4.906 4.740 -0.001 0.000 0.317 92 N C -0.188 175.324 175.510 0.005 0.000 1.242 92 N CA -0.151 52.910 53.050 0.018 0.000 1.203 92 N CB -0.824 37.672 38.487 0.015 0.000 1.462 92 N HN 0.213 nan 8.380 nan 0.000 0.546 93 V N -2.240 117.675 119.914 0.002 0.000 3.167 93 V HA 0.759 4.879 4.120 -0.001 0.000 0.310 93 V C -0.154 175.937 176.094 -0.005 0.000 1.207 93 V CA -0.839 61.452 62.300 -0.015 0.000 1.059 93 V CB 1.875 33.675 31.823 -0.038 0.000 1.079 93 V HN 0.091 nan 8.190 nan 0.000 0.446 94 T N 1.159 115.704 114.554 -0.014 0.000 2.952 94 T HA 0.774 5.123 4.350 -0.001 0.000 0.305 94 T C -0.720 173.974 174.700 -0.011 0.000 1.064 94 T CA -0.199 61.905 62.100 0.007 0.000 1.008 94 T CB 1.557 70.432 68.868 0.012 0.000 1.078 94 T HN 1.782 nan 8.240 nan 0.000 0.459 95 V N 0.696 120.616 119.914 0.009 0.000 3.078 95 V HA 0.786 4.906 4.120 -0.001 0.000 0.311 95 V C -0.753 175.359 176.094 0.030 0.000 1.138 95 V CA -1.532 60.754 62.300 -0.025 0.000 1.007 95 V CB 2.153 33.901 31.823 -0.126 0.000 1.045 95 V HN 0.881 nan 8.190 nan 0.000 0.432 96 R N 1.885 122.393 120.500 0.013 0.000 2.221 96 R HA 0.821 5.161 4.340 -0.001 0.000 0.327 96 R C -0.328 176.007 176.300 0.060 0.000 1.033 96 R CA 0.397 56.527 56.100 0.051 0.000 0.887 96 R CB 0.943 31.261 30.300 0.029 0.000 1.057 96 R HN 1.345 nan 8.270 nan 0.000 0.455 97 A N 4.001 126.905 122.820 0.140 0.000 2.479 97 A HA 0.433 4.753 4.320 -0.001 0.000 0.296 97 A C -1.059 176.662 177.584 0.227 0.000 1.121 97 A CA -1.082 51.065 52.037 0.184 0.000 0.743 97 A CB 1.327 20.526 19.000 0.332 0.000 1.323 97 A HN 0.787 nan 8.150 nan 0.000 0.415 98 N N 0.434 119.267 118.700 0.222 0.000 2.492 98 N HA 0.348 5.088 4.740 -0.001 0.000 0.262 98 N C -0.884 174.795 175.510 0.282 0.000 1.202 98 N CA 0.709 53.886 53.050 0.212 0.000 0.926 98 N CB 0.540 39.135 38.487 0.181 0.000 1.078 98 N HN 0.507 nan 8.380 nan 0.000 0.454 99 I N 0.822 121.510 120.570 0.197 0.000 2.534 99 I HA 0.306 4.476 4.170 -0.001 0.000 0.288 99 I C -0.359 175.804 176.117 0.076 0.000 1.077 99 I CA -1.003 60.334 61.300 0.062 0.000 1.051 99 I CB 1.959 39.947 38.000 -0.019 0.000 1.234 99 I HN 0.361 nan 8.210 nan 0.000 0.425 100 A N 5.125 127.935 122.820 -0.016 0.000 2.294 100 A HA 0.753 5.073 4.320 -0.001 0.000 0.316 100 A C 0.277 177.855 177.584 -0.011 0.000 1.359 100 A CA -0.447 51.632 52.037 0.070 0.000 0.956 100 A CB 0.432 19.524 19.000 0.153 0.000 1.155 100 A HN 0.802 nan 8.150 nan 0.000 0.544 101 A N 4.020 126.913 122.820 0.121 0.000 2.395 101 A HA 0.518 4.838 4.320 -0.001 0.000 0.286 101 A C 0.133 177.779 177.584 0.104 0.000 1.193 101 A CA -0.243 51.876 52.037 0.137 0.000 0.852 101 A CB -0.477 18.619 19.000 0.160 0.000 1.118 101 A HN 0.764 nan 8.150 nan 0.000 0.524 102 I N 3.614 124.218 120.570 0.056 0.000 2.436 102 I HA 0.082 4.251 4.170 -0.001 0.000 0.289 102 I C 1.478 177.676 176.117 0.134 0.000 1.083 102 I CA 0.224 61.579 61.300 0.091 0.000 1.372 102 I CB 0.975 38.983 38.000 0.012 0.000 1.408 102 I HN 0.832 nan 8.210 nan 0.000 0.516 103 T N 0.765 115.398 114.554 0.131 0.000 2.990 103 T HA 0.194 4.544 4.350 -0.001 0.000 0.250 103 T C 0.503 175.266 174.700 0.105 0.000 1.041 103 T CA -0.045 62.111 62.100 0.093 0.000 1.010 103 T CB 0.590 69.499 68.868 0.069 0.000 1.003 103 T HN 0.513 nan 8.240 nan 0.000 0.499 104 E N 1.201 121.483 120.200 0.137 0.000 2.352 104 E HA 0.531 4.880 4.350 -0.001 0.000 0.280 104 E C -1.627 175.060 176.600 0.145 0.000 0.930 104 E CA -0.342 56.139 56.400 0.135 0.000 0.765 104 E CB 2.477 32.240 29.700 0.105 0.000 1.219 104 E HN 0.406 nan 8.360 nan 0.000 0.434 105 S N 2.255 118.050 115.700 0.159 0.000 2.587 105 S HA 0.626 5.096 4.470 -0.001 0.000 0.269 105 S C -1.591 173.103 174.600 0.157 0.000 1.154 105 S CA -1.008 57.268 58.200 0.126 0.000 0.824 105 S CB 2.015 65.250 63.200 0.057 0.000 1.118 105 S HN 0.392 nan 8.310 nan 0.000 0.462 106 D N -0.068 120.426 120.400 0.158 0.000 2.990 106 D HA 0.456 5.095 4.640 -0.001 0.000 0.227 106 D C -0.869 175.559 176.300 0.214 0.000 1.249 106 D CA -0.457 53.644 54.000 0.168 0.000 0.891 106 D CB 1.192 42.070 40.800 0.130 0.000 1.647 106 D HN 0.749 nan 8.370 nan 0.000 0.530 107 K N 1.940 122.464 120.400 0.206 0.000 3.088 107 K HA -0.249 4.070 4.320 -0.001 0.000 0.273 107 K C 0.022 176.762 176.600 0.233 0.000 1.111 107 K CA 0.747 57.156 56.287 0.202 0.000 0.803 107 K CB -1.301 31.301 32.500 0.170 0.000 1.226 107 K HN 0.452 nan 8.250 nan 0.000 0.485 108 F N 0.122 120.104 119.950 0.052 0.000 2.479 108 F HA 0.281 4.808 4.527 -0.001 0.000 0.280 108 F C 0.539 176.328 175.800 -0.017 0.000 0.982 108 F CA -0.062 57.928 58.000 -0.018 0.000 1.276 108 F CB 0.390 39.280 39.000 -0.184 0.000 1.137 108 F HN -0.105 nan 8.300 nan 0.000 0.660 109 F N 2.096 122.030 119.950 -0.026 0.000 2.418 109 F HA 0.326 4.853 4.527 -0.000 0.000 0.341 109 F C 0.158 175.910 175.800 -0.080 0.000 1.120 109 F CA -0.655 57.169 58.000 -0.293 0.000 1.232 109 F CB 0.201 38.986 39.000 -0.358 0.000 1.175 109 F HN -0.246 nan 8.300 nan 0.000 0.569 110 I N 2.627 123.127 120.570 -0.118 0.000 2.339 110 I HA 0.149 4.318 4.170 -0.001 0.000 0.290 110 I C -0.114 175.804 176.117 -0.333 0.000 0.994 110 I CA -0.865 60.361 61.300 -0.123 0.000 1.191 110 I CB 1.081 39.021 38.000 -0.099 0.000 1.343 110 I HN 0.456 nan 8.210 nan 0.000 0.458 111 N N 4.947 123.196 118.700 -0.752 0.000 2.434 111 N HA 0.189 4.929 4.740 -0.001 0.000 0.268 111 N C 0.805 175.988 175.510 -0.545 0.000 1.256 111 N CA 1.483 53.783 53.050 -1.251 0.000 0.914 111 N CB 0.592 37.924 38.487 -1.926 0.000 1.088 111 N HN 0.876 nan 8.380 nan 0.000 0.478 112 G N 1.454 110.033 108.800 -0.369 0.000 2.201 112 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.212 112 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.212 112 G C 0.198 175.026 174.900 -0.121 0.000 0.994 112 G CA 0.266 45.248 45.100 -0.197 0.000 0.644 112 G HN 0.984 nan 8.290 nan 0.000 0.508 113 S N -0.661 114.914 115.700 -0.209 0.000 2.645 113 S HA 0.500 4.970 4.470 -0.001 0.000 0.266 113 S C 0.688 175.160 174.600 -0.213 0.000 1.258 113 S CA 0.365 58.425 58.200 -0.232 0.000 0.990 113 S CB 1.571 64.443 63.200 -0.547 0.000 0.967 113 S HN 0.390 nan 8.310 nan 0.000 0.556 114 N N 0.623 119.168 118.700 -0.258 0.000 2.275 114 N HA 0.163 4.902 4.740 -0.001 0.000 0.236 114 N C -0.641 174.511 175.510 -0.597 0.000 1.154 114 N CA -0.538 52.242 53.050 -0.450 0.000 0.866 114 N CB 0.287 38.564 38.487 -0.350 0.000 1.093 114 N HN 0.800 nan 8.380 nan 0.000 0.515 115 W N 0.079 121.109 121.300 -0.450 0.000 2.706 115 W HA 0.510 5.170 4.660 -0.000 0.000 0.346 115 W C -0.624 175.802 176.519 -0.156 0.000 1.071 115 W CA -0.632 56.459 57.345 -0.423 0.000 1.206 115 W CB 0.678 29.947 29.460 -0.319 0.000 1.413 115 W HN -0.132 nan 8.180 nan 0.000 0.542 116 E N 1.232 121.565 120.200 0.222 0.000 2.601 116 E HA 0.357 4.707 4.350 -0.001 0.000 0.219 116 E C 0.534 177.395 176.600 0.436 0.000 0.964 116 E CA 0.036 56.523 56.400 0.145 0.000 1.050 116 E CB 1.421 31.131 29.700 0.018 0.000 1.068 116 E HN 0.662 nan 8.360 nan 0.000 0.496 117 G N -0.014 109.143 108.800 0.596 0.000 2.606 117 G HA2 0.601 4.561 3.960 -0.001 0.000 0.300 117 G HA3 0.601 4.561 3.960 -0.001 0.000 0.300 117 G C -1.761 173.286 174.900 0.246 0.000 1.360 117 G CA -0.697 44.655 45.100 0.419 0.000 0.783 117 G HN 0.060 nan 8.290 nan 0.000 0.484 118 I N -0.415 120.232 120.570 0.129 0.000 2.619 118 I HA 0.662 4.831 4.170 -0.001 0.000 0.292 118 I C -1.651 174.554 176.117 0.148 0.000 1.100 118 I CA -1.216 60.111 61.300 0.045 0.000 1.043 118 I CB 2.146 40.194 38.000 0.079 0.000 1.239 118 I HN 0.459 nan 8.210 nan 0.000 0.420 119 L N 7.778 129.039 121.223 0.064 0.000 2.337 119 L HA 0.627 4.967 4.340 -0.001 0.000 0.269 119 L C -0.061 176.794 176.870 -0.024 0.000 1.018 119 L CA -0.126 54.725 54.840 0.018 0.000 0.876 119 L CB 0.890 42.823 42.059 -0.209 0.000 1.236 119 L HN 0.619 nan 8.230 nan 0.000 0.436 120 G N 4.988 113.824 108.800 0.059 0.000 2.360 120 G HA2 0.382 4.342 3.960 -0.001 0.000 0.279 120 G HA3 0.382 4.342 3.960 -0.001 0.000 0.279 120 G C 0.411 175.311 174.900 -0.000 0.000 1.189 120 G CA -0.383 44.745 45.100 0.047 0.000 0.941 120 G HN 0.719 nan 8.290 nan 0.000 0.445 121 L N 2.047 123.227 121.223 -0.072 0.000 2.667 121 L HA 0.267 4.607 4.340 -0.001 0.000 0.232 121 L C 1.821 178.653 176.870 -0.063 0.000 1.138 121 L CA -0.201 54.550 54.840 -0.148 0.000 0.921 121 L CB -0.085 41.694 42.059 -0.466 0.000 1.180 121 L HN 0.587 nan 8.230 nan 0.000 0.487 122 A N -0.855 121.918 122.820 -0.079 0.000 2.275 122 A HA 0.415 4.734 4.320 -0.001 0.000 0.282 122 A C -0.669 176.675 177.584 -0.401 0.000 1.275 122 A CA -0.127 51.704 52.037 -0.342 0.000 0.842 122 A CB 0.048 18.925 19.000 -0.205 0.000 1.280 122 A HN 0.098 nan 8.150 nan 0.000 0.508 123 Y N -1.587 118.628 120.300 -0.142 0.000 2.316 123 Y HA 0.426 4.976 4.550 -0.001 0.000 0.324 123 Y C 1.670 177.566 175.900 -0.006 0.000 1.267 123 Y CA 0.207 58.282 58.100 -0.041 0.000 1.311 123 Y CB 0.781 39.220 38.460 -0.034 0.000 1.267 123 Y HN 0.689 nan 8.280 nan 0.000 0.516 124 A N 0.972 123.915 122.820 0.206 0.000 1.958 124 A HA -0.319 4.000 4.320 -0.001 0.000 0.221 124 A C 2.034 179.681 177.584 0.104 0.000 1.178 124 A CA 2.154 54.269 52.037 0.131 0.000 0.642 124 A CB -0.808 18.264 19.000 0.120 0.000 0.816 124 A HN 0.912 nan 8.150 nan 0.000 0.453 125 E N 0.610 120.885 120.200 0.124 0.000 2.169 125 E HA -0.227 4.123 4.350 -0.001 0.000 0.202 125 E C 1.424 178.073 176.600 0.083 0.000 1.016 125 E CA 1.990 58.452 56.400 0.103 0.000 0.817 125 E CB -0.463 29.325 29.700 0.145 0.000 0.736 125 E HN 0.848 nan 8.360 nan 0.000 0.462 126 I N -3.089 117.503 120.570 0.037 0.000 3.927 126 I HA 0.519 4.689 4.170 -0.001 0.000 0.332 126 I C 0.591 176.707 176.117 -0.001 0.000 1.485 126 I CA -0.400 60.885 61.300 -0.025 0.000 1.131 126 I CB 0.192 38.047 38.000 -0.243 0.000 1.092 126 I HN 0.058 nan 8.210 nan 0.000 0.410 127 A N 1.578 124.420 122.820 0.037 0.000 2.313 127 A HA 0.697 5.016 4.320 -0.001 0.000 0.261 127 A C -0.038 177.573 177.584 0.046 0.000 1.090 127 A CA -0.235 51.839 52.037 0.062 0.000 0.807 127 A CB 0.461 19.513 19.000 0.087 0.000 1.055 127 A HN 0.508 nan 8.150 nan 0.000 0.492 128 R N 0.247 120.776 120.500 0.049 0.000 2.803 128 R HA 0.469 4.809 4.340 -0.001 0.000 0.276 128 R C -1.974 174.345 176.300 0.032 0.000 0.978 128 R CA -1.623 54.477 56.100 0.001 0.000 0.939 128 R CB 1.521 31.760 30.300 -0.101 0.000 1.179 128 R HN 0.519 nan 8.270 nan 0.000 0.472 129 P HA -0.055 nan 4.420 nan 0.000 0.229 129 P C -0.841 176.464 177.300 0.008 0.000 1.160 129 P CA 1.124 64.221 63.100 -0.005 0.000 0.777 129 P CB 0.314 32.016 31.700 0.003 0.000 0.814 130 D N -1.855 118.560 120.400 0.025 0.000 2.665 130 D HA 0.036 4.676 4.640 -0.001 0.000 0.287 130 D C -0.097 176.228 176.300 0.041 0.000 1.266 130 D CA -0.638 53.380 54.000 0.029 0.000 0.830 130 D CB -0.430 40.384 40.800 0.024 0.000 1.356 130 D HN -0.295 nan 8.370 nan 0.000 0.437 131 D N -0.891 119.534 120.400 0.041 0.000 2.390 131 D HA -0.087 4.552 4.640 -0.001 0.000 0.235 131 D C 1.063 177.394 176.300 0.051 0.000 1.040 131 D CA 0.852 54.883 54.000 0.050 0.000 0.923 131 D CB -0.424 40.403 40.800 0.046 0.000 0.886 131 D HN 0.287 nan 8.370 nan 0.000 0.532 132 S N -0.700 115.027 115.700 0.046 0.000 2.503 132 S HA 0.027 4.497 4.470 -0.001 0.000 0.217 132 S C 0.829 175.462 174.600 0.054 0.000 0.999 132 S CA -0.634 57.593 58.200 0.044 0.000 0.914 132 S CB -0.394 62.827 63.200 0.035 0.000 0.782 132 S HN 0.209 nan 8.310 nan 0.000 0.520 133 L N 3.624 124.886 121.223 0.065 0.000 2.433 133 L HA 0.364 4.704 4.340 -0.001 0.000 0.284 133 L C 0.192 177.118 176.870 0.093 0.000 1.120 133 L CA -0.118 54.772 54.840 0.082 0.000 0.879 133 L CB -0.227 41.889 42.059 0.096 0.000 1.232 133 L HN 0.300 nan 8.230 nan 0.000 0.454 134 E N 6.717 126.968 120.200 0.085 0.000 2.415 134 E HA 0.101 4.451 4.350 -0.001 0.000 0.260 134 E C -2.136 174.529 176.600 0.109 0.000 1.016 134 E CA -1.445 55.007 56.400 0.085 0.000 0.924 134 E CB 0.554 30.289 29.700 0.058 0.000 0.961 134 E HN 0.476 nan 8.360 nan 0.000 0.459 135 P HA -0.055 nan 4.420 nan 0.000 0.270 135 P C -0.050 177.335 177.300 0.141 0.000 1.223 135 P CA -0.109 63.080 63.100 0.148 0.000 0.785 135 P CB 0.372 32.148 31.700 0.128 0.000 0.923 136 F N 2.075 122.045 119.950 0.033 0.000 2.091 136 F HA -0.236 4.291 4.527 -0.001 0.000 0.299 136 F C 1.934 177.711 175.800 -0.038 0.000 1.103 136 F CA 1.563 59.533 58.000 -0.049 0.000 1.228 136 F CB -0.714 38.156 39.000 -0.217 0.000 0.984 136 F HN 0.208 nan 8.300 nan 0.000 0.477 137 F N 1.403 121.248 119.950 -0.176 0.000 2.134 137 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 137 F C 2.414 178.087 175.800 -0.212 0.000 1.097 137 F CA 2.097 59.943 58.000 -0.257 0.000 1.264 137 F CB -0.669 38.279 39.000 -0.087 0.000 1.001 137 F HN 0.027 nan 8.300 nan 0.000 0.479 138 D N -0.729 119.687 120.400 0.026 0.000 2.123 138 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 138 D C 2.313 178.530 176.300 -0.140 0.000 0.992 138 D CA 1.729 55.733 54.000 0.006 0.000 0.833 138 D CB -0.151 40.695 40.800 0.076 0.000 0.954 138 D HN 0.268 nan 8.370 nan 0.000 0.455 139 S N 0.735 116.303 115.700 -0.220 0.000 2.402 139 S HA -0.108 4.362 4.470 -0.001 0.000 0.229 139 S C 1.899 176.269 174.600 -0.383 0.000 1.021 139 S CA 0.191 58.240 58.200 -0.252 0.000 0.974 139 S CB -0.091 62.977 63.200 -0.221 0.000 0.800 139 S HN 0.166 nan 8.310 nan 0.000 0.484 140 L N 1.940 122.771 121.223 -0.653 0.000 2.017 140 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 140 L C 2.151 178.745 176.870 -0.460 0.000 1.073 140 L CA 1.656 56.085 54.840 -0.684 0.000 0.745 140 L CB -0.709 40.731 42.059 -1.030 0.000 0.894 140 L HN 0.114 nan 8.230 nan 0.000 0.432 141 V N -0.063 119.572 119.914 -0.466 0.000 2.358 141 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 141 V C 2.486 178.504 176.094 -0.127 0.000 1.047 141 V CA 1.990 64.135 62.300 -0.260 0.000 1.035 141 V CB -0.757 30.962 31.823 -0.173 0.000 0.658 141 V HN 0.449 nan 8.190 nan 0.000 0.452 142 K N -0.365 119.963 120.400 -0.120 0.000 2.439 142 K HA -0.054 4.265 4.320 -0.001 0.000 0.197 142 K C 1.693 178.253 176.600 -0.066 0.000 1.041 142 K CA 0.747 56.997 56.287 -0.062 0.000 0.970 142 K CB 0.008 32.481 32.500 -0.046 0.000 0.773 142 K HN 0.550 nan 8.250 nan 0.000 0.479 143 Q N -0.084 119.650 119.800 -0.111 0.000 2.217 143 Q HA 0.026 4.366 4.340 -0.001 0.000 0.217 143 Q C 0.379 176.299 176.000 -0.132 0.000 0.844 143 Q CA 0.166 55.904 55.803 -0.107 0.000 0.957 143 Q CB 1.325 29.992 28.738 -0.118 0.000 1.127 143 Q HN 0.260 nan 8.270 nan 0.000 0.503 144 T N -4.291 110.184 114.554 -0.131 0.000 2.618 144 T HA 0.287 4.637 4.350 -0.001 0.000 0.286 144 T C -0.117 174.564 174.700 -0.032 0.000 1.027 144 T CA -0.703 61.295 62.100 -0.169 0.000 1.063 144 T CB 0.756 69.538 68.868 -0.144 0.000 1.440 144 T HN 0.132 nan 8.240 nan 0.000 0.505 145 H N -0.971 118.075 119.070 -0.041 0.000 2.486 145 H HA 0.490 5.046 4.556 -0.001 0.000 0.284 145 H C -0.177 175.147 175.328 -0.006 0.000 1.103 145 H CA -0.588 55.448 56.048 -0.019 0.000 1.089 145 H CB 0.598 30.357 29.762 -0.006 0.000 1.603 145 H HN 0.191 nan 8.280 nan 0.000 0.557 146 V N 3.511 123.469 119.914 0.073 0.000 2.479 146 V HA 0.030 4.149 4.120 -0.001 0.000 0.281 146 V C -1.807 174.324 176.094 0.061 0.000 1.031 146 V CA -1.447 60.883 62.300 0.051 0.000 1.038 146 V CB 0.523 32.320 31.823 -0.043 0.000 0.981 146 V HN 0.199 nan 8.190 nan 0.000 0.478 147 P HA -0.010 nan 4.420 nan 0.000 0.266 147 P C -0.033 177.374 177.300 0.179 0.000 1.193 147 P CA -0.054 63.125 63.100 0.131 0.000 0.770 147 P CB 0.282 32.074 31.700 0.153 0.000 0.836 148 N N 3.175 121.989 118.700 0.191 0.000 3.178 148 N HA 0.200 4.940 4.740 -0.001 0.000 0.300 148 N C -0.799 174.939 175.510 0.380 0.000 1.242 148 N CA 0.031 53.272 53.050 0.319 0.000 1.192 148 N CB -1.211 37.421 38.487 0.243 0.000 1.463 148 N HN 0.335 nan 8.380 nan 0.000 0.539 149 L N -1.026 120.471 121.223 0.458 0.000 2.789 149 L HA 0.678 5.018 4.340 -0.001 0.000 0.258 149 L C -1.749 175.301 176.870 0.299 0.000 0.966 149 L CA -1.167 53.826 54.840 0.254 0.000 0.916 149 L CB 1.053 43.173 42.059 0.101 0.000 1.475 149 L HN 0.009 nan 8.230 nan 0.000 0.418 150 F N 0.162 120.067 119.950 -0.075 0.000 2.643 150 F HA 0.960 5.486 4.527 -0.000 0.000 0.314 150 F C -0.756 174.971 175.800 -0.121 0.000 1.096 150 F CA -0.377 57.553 58.000 -0.118 0.000 0.953 150 F CB 1.600 40.435 39.000 -0.275 0.000 1.345 150 F HN 0.728 nan 8.300 nan 0.000 0.468 151 S N 1.443 117.121 115.700 -0.038 0.000 2.549 151 S HA 0.864 5.333 4.470 -0.001 0.000 0.280 151 S C -1.572 173.039 174.600 0.018 0.000 1.109 151 S CA -0.841 57.241 58.200 -0.196 0.000 0.905 151 S CB 1.880 64.854 63.200 -0.378 0.000 1.081 151 S HN 0.860 nan 8.310 nan 0.000 0.477 152 L N 1.659 122.867 121.223 -0.025 0.000 2.385 152 L HA 0.583 4.923 4.340 -0.001 0.000 0.273 152 L C -0.445 176.518 176.870 0.154 0.000 0.990 152 L CA -0.418 54.466 54.840 0.073 0.000 0.821 152 L CB 2.116 44.200 42.059 0.043 0.000 1.279 152 L HN 0.800 nan 8.230 nan 0.000 0.412 153 Q N 4.698 124.587 119.800 0.148 0.000 2.454 153 Q HA 0.442 4.782 4.340 -0.001 0.000 0.255 153 Q C -1.620 174.335 176.000 -0.074 0.000 1.034 153 Q CA -0.522 55.357 55.803 0.126 0.000 0.736 153 Q CB 1.135 29.931 28.738 0.096 0.000 1.210 153 Q HN 0.623 nan 8.270 nan 0.000 0.500 154 L N 3.244 124.366 121.223 -0.168 0.000 2.278 154 L HA 0.312 4.652 4.340 -0.001 0.000 0.287 154 L C 0.291 177.085 176.870 -0.126 0.000 1.072 154 L CA -0.601 53.996 54.840 -0.405 0.000 0.819 154 L CB 0.908 42.611 42.059 -0.594 0.000 1.176 154 L HN 0.746 nan 8.230 nan 0.000 0.435 155 c N 2.686 121.274 118.600 -0.020 0.000 2.780 155 c HA 0.317 4.887 4.570 -0.001 0.000 0.287 155 c C 1.609 175.759 174.090 0.099 0.000 1.288 155 c CA -0.016 56.339 56.329 0.044 0.000 1.713 155 c CB -1.293 41.229 42.510 0.020 0.000 1.955 155 c HN 1.171 nan 8.230 nan 0.000 0.613 156 G N 1.745 110.677 108.800 0.219 0.000 2.574 156 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.295 156 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.295 156 G C 0.275 175.217 174.900 0.069 0.000 1.300 156 G CA 0.085 45.274 45.100 0.147 0.000 0.944 156 G HN 0.966 nan 8.290 nan 0.000 0.551 169 S N -0.176 115.505 115.700 -0.032 0.000 2.584 169 S HA 0.595 5.065 4.470 -0.001 0.000 0.273 169 S C 0.396 174.959 174.600 -0.062 0.000 1.311 169 S CA 0.085 58.257 58.200 -0.046 0.000 1.034 169 S CB 1.105 64.286 63.200 -0.032 0.000 0.939 169 S HN 1.861 nan 8.310 nan 0.000 0.513 170 V N -0.380 119.469 119.914 -0.109 0.000 3.046 170 V HA 1.083 5.202 4.120 -0.001 0.000 0.316 170 V C 0.178 176.243 176.094 -0.048 0.000 1.104 170 V CA -0.659 61.583 62.300 -0.097 0.000 1.006 170 V CB 1.497 33.163 31.823 -0.261 0.000 1.058 170 V HN 0.934 nan 8.190 nan 0.000 0.440 171 G N -0.732 108.127 108.800 0.099 0.000 2.694 171 G HA2 0.932 4.892 3.960 -0.001 0.000 0.290 171 G HA3 0.932 4.892 3.960 -0.001 0.000 0.290 171 G C -0.505 174.507 174.900 0.187 0.000 1.386 171 G CA -0.309 44.853 45.100 0.103 0.000 0.872 171 G HN 1.690 nan 8.290 nan 0.000 0.475 172 G N -1.333 107.508 108.800 0.069 0.000 2.428 172 G HA2 0.595 4.555 3.960 -0.001 0.000 0.304 172 G HA3 0.595 4.555 3.960 -0.001 0.000 0.304 172 G C -1.454 173.423 174.900 -0.039 0.000 1.303 172 G CA -0.160 44.922 45.100 -0.029 0.000 0.825 172 G HN 1.125 nan 8.290 nan 0.000 0.484 173 S N -0.279 115.393 115.700 -0.047 0.000 2.547 173 S HA 0.636 5.106 4.470 -0.001 0.000 0.281 173 S C -0.596 174.013 174.600 0.014 0.000 1.118 173 S CA -0.493 57.701 58.200 -0.009 0.000 0.947 173 S CB 1.604 64.807 63.200 0.005 0.000 1.053 173 S HN 0.772 nan 8.310 nan 0.000 0.482 174 M N 4.973 124.584 119.600 0.019 0.000 2.018 174 M HA 0.475 4.955 4.480 -0.001 0.000 0.311 174 M C -1.655 174.674 176.300 0.049 0.000 0.928 174 M CA -0.647 54.674 55.300 0.036 0.000 0.911 174 M CB 0.139 32.732 32.600 -0.012 0.000 1.447 174 M HN 0.428 nan 8.290 nan 0.000 0.407 175 I N 6.399 127.003 120.570 0.056 0.000 2.322 175 I HA 0.248 4.418 4.170 -0.001 0.000 0.292 175 I C -0.014 176.090 176.117 -0.022 0.000 1.060 175 I CA -0.221 61.047 61.300 -0.054 0.000 1.309 175 I CB 0.036 37.947 38.000 -0.148 0.000 1.415 175 I HN 0.729 nan 8.210 nan 0.000 0.492 176 I N 5.138 125.720 120.570 0.020 0.000 2.395 176 I HA 0.311 4.480 4.170 -0.001 0.000 0.289 176 I C 1.314 177.501 176.117 0.117 0.000 1.023 176 I CA 0.086 61.483 61.300 0.161 0.000 1.350 176 I CB 1.201 39.317 38.000 0.193 0.000 1.409 176 I HN 0.858 nan 8.210 nan 0.000 0.507 177 G N 4.034 112.975 108.800 0.235 0.000 2.168 177 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.263 177 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.263 177 G C 0.272 175.252 174.900 0.134 0.000 0.977 177 G CA 0.059 45.283 45.100 0.208 0.000 0.659 177 G HN 1.179 nan 8.290 nan 0.000 0.533 178 G N -1.445 107.291 108.800 -0.107 0.000 2.554 178 G HA2 0.644 4.603 3.960 -0.001 0.000 0.306 178 G HA3 0.644 4.603 3.960 -0.001 0.000 0.306 178 G C -1.455 173.302 174.900 -0.238 0.000 1.320 178 G CA -0.534 44.458 45.100 -0.180 0.000 0.800 178 G HN 0.722 nan 8.290 nan 0.000 0.481 179 I N 0.728 121.310 120.570 0.020 0.000 2.498 179 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 179 I C -1.431 174.907 176.117 0.368 0.000 1.032 179 I CA -0.670 60.777 61.300 0.244 0.000 1.073 179 I CB 2.396 40.610 38.000 0.355 0.000 1.251 179 I HN 0.329 nan 8.210 nan 0.000 0.426 180 D N 5.077 125.698 120.400 0.369 0.000 2.441 180 D HA 0.234 4.874 4.640 -0.001 0.000 0.231 180 D C 1.014 177.461 176.300 0.246 0.000 1.073 180 D CA -0.209 53.949 54.000 0.262 0.000 0.850 180 D CB 0.706 41.588 40.800 0.136 0.000 1.062 180 D HN 0.553 nan 8.370 nan 0.000 0.524 181 H N 1.171 120.311 119.070 0.116 0.000 2.460 181 H HA -0.147 4.408 4.556 -0.000 0.000 0.297 181 H C 1.881 176.964 175.328 -0.408 0.000 1.103 181 H CA 1.264 57.210 56.048 -0.169 0.000 1.292 181 H CB 0.433 30.128 29.762 -0.112 0.000 1.376 181 H HN 0.344 nan 8.280 nan 0.000 0.531 182 S N 0.764 116.406 115.700 -0.097 0.000 2.555 182 S HA -0.004 4.466 4.470 -0.001 0.000 0.230 182 S C 1.634 176.121 174.600 -0.188 0.000 0.978 182 S CA 0.322 58.437 58.200 -0.142 0.000 0.934 182 S CB -0.229 62.927 63.200 -0.073 0.000 0.766 182 S HN 0.353 nan 8.310 nan 0.000 0.533 183 L N 0.265 121.328 121.223 -0.266 0.000 2.592 183 L HA 0.355 4.695 4.340 -0.001 0.000 0.227 183 L C 0.331 177.065 176.870 -0.226 0.000 1.127 183 L CA -0.290 54.346 54.840 -0.340 0.000 0.884 183 L CB -0.343 41.308 42.059 -0.679 0.000 1.065 183 L HN 0.589 nan 8.230 nan 0.000 0.457 184 Y N -2.358 117.807 120.300 -0.224 0.000 2.625 184 Y HA 0.690 5.240 4.550 -0.001 0.000 0.338 184 Y C -0.393 175.502 175.900 -0.009 0.000 1.123 184 Y CA -1.368 56.691 58.100 -0.068 0.000 1.046 184 Y CB 1.031 39.520 38.460 0.047 0.000 1.299 184 Y HN -0.099 nan 8.280 nan 0.000 0.464 185 T N -0.962 113.702 114.554 0.183 0.000 2.930 185 T HA 0.792 5.141 4.350 -0.001 0.000 0.290 185 T C 0.414 175.249 174.700 0.225 0.000 1.052 185 T CA -0.276 61.879 62.100 0.092 0.000 1.017 185 T CB 1.084 69.998 68.868 0.076 0.000 1.137 185 T HN 2.290 nan 8.240 nan 0.000 0.511 186 G N 1.578 110.466 108.800 0.147 0.000 2.601 186 G HA2 0.018 3.978 3.960 -0.001 0.000 0.252 186 G HA3 0.018 3.978 3.960 -0.001 0.000 0.252 186 G C -0.022 175.011 174.900 0.222 0.000 1.294 186 G CA -0.111 45.089 45.100 0.167 0.000 0.912 186 G HN 2.041 nan 8.290 nan 0.000 0.574 187 S N -1.037 114.774 115.700 0.185 0.000 2.681 187 S HA 0.781 5.251 4.470 -0.001 0.000 0.299 187 S C -0.044 174.539 174.600 -0.029 0.000 1.113 187 S CA -0.844 57.399 58.200 0.072 0.000 1.013 187 S CB 2.087 65.253 63.200 -0.056 0.000 1.076 187 S HN 0.912 nan 8.310 nan 0.000 0.534 188 L N 1.420 122.470 121.223 -0.287 0.000 2.292 188 L HA 0.464 4.804 4.340 -0.001 0.000 0.284 188 L C -1.202 175.235 176.870 -0.722 0.000 1.065 188 L CA -0.461 54.079 54.840 -0.501 0.000 0.806 188 L CB 0.653 42.322 42.059 -0.650 0.000 1.175 188 L HN 0.740 nan 8.230 nan 0.000 0.431 189 W N 2.495 123.345 121.300 -0.750 0.000 2.666 189 W HA 0.465 5.125 4.660 -0.001 0.000 0.334 189 W C -0.826 175.042 176.519 -1.085 0.000 1.051 189 W CA -0.251 56.511 57.345 -0.971 0.000 1.224 189 W CB 1.253 29.830 29.460 -1.472 0.000 1.405 189 W HN 0.185 nan 8.180 nan 0.000 0.513 190 Y N 1.222 121.310 120.300 -0.353 0.000 2.377 190 Y HA 0.537 5.087 4.550 -0.001 0.000 0.339 190 Y C 0.478 176.539 175.900 0.269 0.000 1.011 190 Y CA -0.858 57.206 58.100 -0.061 0.000 1.093 190 Y CB 2.197 40.612 38.460 -0.076 0.000 1.201 190 Y HN 0.149 nan 8.280 nan 0.000 0.455 191 T N 4.752 119.635 114.554 0.550 0.000 2.856 191 T HA 0.533 4.883 4.350 -0.001 0.000 0.283 191 T C -2.875 172.010 174.700 0.309 0.000 1.008 191 T CA -2.623 59.775 62.100 0.495 0.000 0.997 191 T CB 1.127 70.258 68.868 0.439 0.000 0.992 191 T HN 0.244 nan 8.240 nan 0.000 0.454 192 P HA 0.336 nan 4.420 nan 0.000 0.275 192 P C -0.535 176.875 177.300 0.183 0.000 1.228 192 P CA -0.322 62.884 63.100 0.176 0.000 0.786 192 P CB 0.355 32.140 31.700 0.141 0.000 0.927 193 I N 3.541 124.220 120.570 0.182 0.000 2.329 193 I HA 0.129 4.299 4.170 -0.001 0.000 0.295 193 I C 2.009 178.239 176.117 0.187 0.000 1.109 193 I CA -0.036 61.400 61.300 0.226 0.000 1.297 193 I CB 0.168 38.331 38.000 0.271 0.000 1.433 193 I HN 0.450 nan 8.210 nan 0.000 0.509 194 R N 5.222 125.843 120.500 0.203 0.000 2.119 194 R HA -0.111 4.229 4.340 -0.001 0.000 0.246 194 R C 0.755 177.145 176.300 0.149 0.000 1.146 194 R CA 1.596 57.800 56.100 0.174 0.000 0.962 194 R CB 0.222 30.645 30.300 0.206 0.000 0.863 194 R HN 0.579 nan 8.270 nan 0.000 0.442 195 R N -0.503 120.129 120.500 0.220 0.000 2.604 195 R HA 0.106 4.446 4.340 -0.001 0.000 0.270 195 R C -1.548 174.897 176.300 0.243 0.000 1.052 195 R CA -0.467 55.717 56.100 0.140 0.000 0.902 195 R CB 1.584 31.883 30.300 -0.001 0.000 1.233 195 R HN 0.055 nan 8.270 nan 0.000 0.455 196 E N 4.609 124.787 120.200 -0.037 0.000 1.979 196 E HA 0.068 4.417 4.350 -0.001 0.000 0.285 196 E C -0.233 176.354 176.600 -0.021 0.000 1.188 196 E CA -0.011 56.143 56.400 -0.411 0.000 1.214 196 E CB 0.252 29.357 29.700 -0.992 0.000 1.210 196 E HN 0.467 nan 8.360 nan 0.000 0.477 197 W N 0.818 122.125 121.300 0.011 0.000 4.714 197 W HA 0.192 4.852 4.660 -0.001 0.000 0.177 197 W C -0.108 176.391 176.519 -0.034 0.000 2.961 197 W CA -0.157 57.188 57.345 0.000 0.000 1.926 197 W CB -0.523 28.903 29.460 -0.057 0.000 1.627 197 W HN -0.015 nan 8.180 nan 0.000 0.726 198 Y N 0.236 120.252 120.300 -0.474 0.000 2.453 198 Y HA 0.355 4.904 4.550 -0.001 0.000 0.344 198 Y C -0.273 175.514 175.900 -0.189 0.000 1.323 198 Y CA -0.531 57.305 58.100 -0.440 0.000 1.526 198 Y CB -0.047 37.980 38.460 -0.722 0.000 1.603 198 Y HN -0.205 nan 8.280 nan 0.000 0.563 199 Y N 0.925 121.388 120.300 0.271 0.000 2.821 199 Y HA 0.175 4.725 4.550 -0.001 0.000 0.331 199 Y C 0.193 176.226 175.900 0.223 0.000 1.251 199 Y CA -0.677 57.607 58.100 0.307 0.000 1.494 199 Y CB -0.142 38.527 38.460 0.348 0.000 1.493 199 Y HN 0.373 nan 8.280 nan 0.000 0.496 200 E N 2.453 122.852 120.200 0.332 0.000 2.289 200 E HA 0.478 4.827 4.350 -0.001 0.000 0.278 200 E C -0.725 176.039 176.600 0.275 0.000 1.032 200 E CA -0.439 56.137 56.400 0.295 0.000 0.854 200 E CB 0.832 30.805 29.700 0.456 0.000 1.046 200 E HN 0.396 nan 8.360 nan 0.000 0.409 201 V N 1.575 121.614 119.914 0.209 0.000 3.158 201 V HA 0.635 4.755 4.120 -0.001 0.000 0.311 201 V C -0.502 175.672 176.094 0.133 0.000 1.181 201 V CA -1.015 61.388 62.300 0.171 0.000 1.054 201 V CB 1.694 33.607 31.823 0.152 0.000 1.085 201 V HN 0.605 nan 8.190 nan 0.000 0.446 202 I N 1.593 122.221 120.570 0.096 0.000 2.418 202 I HA 0.484 4.654 4.170 -0.001 0.000 0.287 202 I C -0.803 175.327 176.117 0.021 0.000 1.008 202 I CA -0.451 60.898 61.300 0.082 0.000 1.104 202 I CB 1.898 39.955 38.000 0.095 0.000 1.264 202 I HN 0.503 nan 8.210 nan 0.000 0.438 203 I N 6.742 127.332 120.570 0.033 0.000 2.325 203 I HA 0.103 4.273 4.170 -0.001 0.000 0.291 203 I C 1.083 177.248 176.117 0.081 0.000 1.019 203 I CA -0.273 61.017 61.300 -0.018 0.000 1.302 203 I CB 1.547 39.518 38.000 -0.050 0.000 1.401 203 I HN 0.480 nan 8.210 nan 0.000 0.485 204 V N 3.068 123.001 119.914 0.031 0.000 3.483 204 V HA 0.448 4.568 4.120 -0.001 0.000 0.301 204 V C 0.426 176.560 176.094 0.067 0.000 1.389 204 V CA -0.026 62.318 62.300 0.073 0.000 1.101 204 V CB -0.376 31.457 31.823 0.017 0.000 0.971 204 V HN 0.901 nan 8.190 nan 0.000 0.434 205 R N -0.519 119.990 120.500 0.014 0.000 3.329 205 R HA 0.570 4.909 4.340 -0.001 0.000 0.251 205 R C -2.505 173.640 176.300 -0.259 0.000 1.023 205 R CA -0.333 55.708 56.100 -0.097 0.000 1.009 205 R CB 2.151 32.159 30.300 -0.487 0.000 1.250 205 R HN 0.065 nan 8.270 nan 0.000 0.518 206 V N 3.011 122.707 119.914 -0.363 0.000 2.638 206 V HA 0.520 4.639 4.120 -0.001 0.000 0.306 206 V C -0.743 175.274 176.094 -0.129 0.000 1.052 206 V CA -0.724 61.361 62.300 -0.358 0.000 0.885 206 V CB 2.013 33.414 31.823 -0.703 0.000 0.999 206 V HN 0.751 nan 8.190 nan 0.000 0.424 207 E N 4.482 124.648 120.200 -0.055 0.000 2.317 207 E HA 0.604 4.954 4.350 -0.001 0.000 0.270 207 E C -1.552 175.042 176.600 -0.010 0.000 0.885 207 E CA -0.908 55.484 56.400 -0.014 0.000 0.760 207 E CB 2.935 32.656 29.700 0.035 0.000 1.227 207 E HN 0.360 nan 8.360 nan 0.000 0.434 208 I N 3.084 123.656 120.570 0.003 0.000 2.382 208 I HA 0.198 4.367 4.170 -0.001 0.000 0.285 208 I C 0.161 176.301 176.117 0.038 0.000 1.007 208 I CA -0.530 60.783 61.300 0.021 0.000 1.142 208 I CB 0.599 38.607 38.000 0.014 0.000 1.289 208 I HN 0.623 nan 8.210 nan 0.000 0.453 209 N N 4.899 123.634 118.700 0.058 0.000 2.782 209 N HA -0.196 4.544 4.740 -0.001 0.000 0.251 209 N C 1.063 176.601 175.510 0.046 0.000 1.101 209 N CA 1.459 54.547 53.050 0.063 0.000 0.764 209 N CB -0.727 37.798 38.487 0.063 0.000 1.122 209 N HN 1.113 nan 8.380 nan 0.000 0.561 210 G N -0.912 107.911 108.800 0.039 0.000 2.176 210 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.232 210 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.232 210 G C -0.227 174.686 174.900 0.022 0.000 0.986 210 G CA 0.460 45.581 45.100 0.036 0.000 0.643 210 G HN 0.643 nan 8.290 nan 0.000 0.522 211 Q N 1.016 120.825 119.800 0.015 0.000 2.325 211 Q HA 0.473 4.812 4.340 -0.001 0.000 0.262 211 Q C -0.468 175.528 176.000 -0.007 0.000 0.968 211 Q CA -0.781 55.024 55.803 0.002 0.000 0.877 211 Q CB 0.918 29.658 28.738 0.003 0.000 1.253 211 Q HN 0.195 nan 8.270 nan 0.000 0.448 212 D N 3.301 123.688 120.400 -0.023 0.000 2.506 212 D HA -0.101 4.539 4.640 -0.001 0.000 0.234 212 D C 0.502 176.801 176.300 -0.001 0.000 1.143 212 D CA 0.517 54.498 54.000 -0.030 0.000 0.871 212 D CB 0.868 41.638 40.800 -0.051 0.000 1.190 212 D HN 0.709 nan 8.370 nan 0.000 0.459 213 L N 2.290 123.530 121.223 0.028 0.000 2.627 213 L HA 0.019 4.358 4.340 -0.001 0.000 0.233 213 L C 0.606 177.511 176.870 0.058 0.000 1.144 213 L CA -0.061 54.811 54.840 0.053 0.000 0.892 213 L CB -0.333 41.785 42.059 0.098 0.000 1.039 213 L HN 0.481 nan 8.230 nan 0.000 0.442 214 K N 1.148 121.571 120.400 0.038 0.000 4.040 214 K HA -0.171 4.149 4.320 -0.001 0.000 0.279 214 K C -0.694 175.903 176.600 -0.006 0.000 0.890 214 K CA 1.112 57.403 56.287 0.007 0.000 0.782 214 K CB -0.889 31.605 32.500 -0.010 0.000 1.613 214 K HN 0.272 nan 8.250 nan 0.000 0.440 215 M N -0.085 119.504 119.600 -0.019 0.000 2.550 215 M HA 0.228 4.708 4.480 -0.001 0.000 0.292 215 M C -0.436 175.705 176.300 -0.265 0.000 1.221 215 M CA -1.100 54.113 55.300 -0.145 0.000 0.873 215 M CB 1.881 34.360 32.600 -0.202 0.000 1.727 215 M HN 0.116 nan 8.290 nan 0.000 0.459 216 D N 1.483 121.724 120.400 -0.265 0.000 2.434 216 D HA 0.033 4.672 4.640 -0.001 0.000 0.252 216 D C 1.216 177.259 176.300 -0.429 0.000 1.185 216 D CA -0.101 53.753 54.000 -0.244 0.000 0.886 216 D CB 1.113 41.809 40.800 -0.174 0.000 1.148 216 D HN 0.868 nan 8.370 nan 0.000 0.483 217 c N 3.747 122.153 118.600 -0.324 0.000 2.400 217 c HA -0.082 4.488 4.570 -0.001 0.000 0.291 217 c C 2.157 176.119 174.090 -0.213 0.000 1.372 217 c CA 0.165 56.313 56.329 -0.302 0.000 1.800 217 c CB -0.794 41.725 42.510 0.015 0.000 1.869 217 c HN 0.647 nan 8.230 nan 0.000 0.533 218 K N 0.546 120.852 120.400 -0.156 0.000 2.211 218 K HA -0.071 4.249 4.320 -0.001 0.000 0.203 218 K C 2.126 178.706 176.600 -0.034 0.000 1.050 218 K CA 1.162 57.428 56.287 -0.035 0.000 0.945 218 K CB -0.072 32.418 32.500 -0.017 0.000 0.732 218 K HN 0.514 nan 8.250 nan 0.000 0.451 219 E N -0.340 119.745 120.200 -0.192 0.000 2.274 219 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 219 E C 1.478 178.098 176.600 0.034 0.000 0.996 219 E CA 1.023 57.358 56.400 -0.108 0.000 0.840 219 E CB -0.051 29.529 29.700 -0.200 0.000 0.772 219 E HN 0.541 nan 8.360 nan 0.000 0.491 220 Y N 0.571 120.905 120.300 0.056 0.000 2.439 220 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 220 Y C 1.242 177.170 175.900 0.047 0.000 1.130 220 Y CA 0.231 58.354 58.100 0.038 0.000 1.254 220 Y CB 0.302 38.768 38.460 0.010 0.000 1.000 220 Y HN -0.010 nan 8.280 nan 0.000 0.554 221 N N -0.791 118.037 118.700 0.214 0.000 2.416 221 N HA -0.002 4.738 4.740 -0.001 0.000 0.267 221 N C -1.315 174.291 175.510 0.160 0.000 1.294 221 N CA -0.067 53.086 53.050 0.171 0.000 0.891 221 N CB 0.327 38.925 38.487 0.185 0.000 1.238 221 N HN 0.173 nan 8.380 nan 0.000 0.508 222 Y N 2.960 123.226 120.300 -0.057 0.000 2.434 222 Y HA 0.185 4.735 4.550 -0.000 0.000 0.341 222 Y C 0.409 176.154 175.900 -0.258 0.000 0.965 222 Y CA -1.409 56.532 58.100 -0.265 0.000 1.205 222 Y CB 0.445 38.781 38.460 -0.207 0.000 1.121 222 Y HN 0.041 nan 8.280 nan 0.000 0.507 223 D N 4.916 124.912 120.400 -0.673 0.000 2.463 223 D HA 0.154 4.794 4.640 -0.001 0.000 0.224 223 D C -0.687 175.559 176.300 -0.089 0.000 1.174 223 D CA -0.161 53.416 54.000 -0.704 0.000 0.829 223 D CB 0.131 40.425 40.800 -0.842 0.000 0.993 223 D HN 0.659 nan 8.370 nan 0.000 0.497 224 K N -2.169 118.218 120.400 -0.022 0.000 2.960 224 K HA 0.355 4.675 4.320 -0.001 0.000 0.296 224 K C -1.959 174.653 176.600 0.020 0.000 1.092 224 K CA -0.773 55.575 56.287 0.102 0.000 0.847 224 K CB 0.431 33.023 32.500 0.154 0.000 1.458 224 K HN -0.158 nan 8.250 nan 0.000 0.359 225 S N 1.028 116.762 115.700 0.058 0.000 2.538 225 S HA 0.760 5.230 4.470 -0.001 0.000 0.288 225 S C -0.652 173.964 174.600 0.025 0.000 1.108 225 S CA -0.804 57.410 58.200 0.023 0.000 0.971 225 S CB 0.723 63.955 63.200 0.054 0.000 1.041 225 S HN 0.594 nan 8.310 nan 0.000 0.483 226 I N -1.138 119.425 120.570 -0.013 0.000 3.074 226 I HA 0.788 4.957 4.170 -0.001 0.000 0.310 226 I C -1.361 174.810 176.117 0.090 0.000 1.153 226 I CA -1.338 59.981 61.300 0.032 0.000 0.993 226 I CB 1.895 39.831 38.000 -0.106 0.000 1.237 226 I HN 0.266 nan 8.210 nan 0.000 0.443 227 V N 2.259 122.286 119.914 0.189 0.000 2.347 227 V HA 0.413 4.532 4.120 -0.001 0.000 0.280 227 V C -1.075 175.166 176.094 0.245 0.000 1.021 227 V CA 0.094 62.515 62.300 0.202 0.000 0.847 227 V CB 0.924 32.845 31.823 0.163 0.000 0.990 227 V HN 0.780 nan 8.190 nan 0.000 0.444 228 D N 2.823 123.320 120.400 0.162 0.000 2.473 228 D HA 0.261 4.901 4.640 -0.001 0.000 0.253 228 D C 1.045 177.403 176.300 0.097 0.000 1.233 228 D CA -0.073 54.006 54.000 0.132 0.000 0.908 228 D CB 1.992 42.835 40.800 0.070 0.000 1.170 228 D HN 0.440 nan 8.370 nan 0.000 0.558 229 S N 1.527 117.277 115.700 0.084 0.000 2.507 229 S HA 0.011 4.481 4.470 -0.001 0.000 0.235 229 S C 1.882 176.511 174.600 0.049 0.000 0.988 229 S CA 0.575 58.807 58.200 0.052 0.000 0.944 229 S CB 0.044 63.239 63.200 -0.009 0.000 0.762 229 S HN 0.446 nan 8.310 nan 0.000 0.526 230 G N 0.523 109.340 108.800 0.028 0.000 2.712 230 G HA2 0.188 4.148 3.960 -0.001 0.000 0.212 230 G HA3 0.188 4.148 3.960 -0.001 0.000 0.212 230 G C 0.362 175.258 174.900 -0.008 0.000 1.142 230 G CA 0.270 45.367 45.100 -0.005 0.000 0.789 230 G HN 0.496 nan 8.290 nan 0.000 0.535 231 T N 0.061 114.621 114.554 0.011 0.000 2.867 231 T HA 0.406 4.756 4.350 -0.001 0.000 0.282 231 T C 1.239 175.949 174.700 0.016 0.000 1.000 231 T CA -0.326 61.772 62.100 -0.004 0.000 1.042 231 T CB 1.949 70.807 68.868 -0.016 0.000 0.973 231 T HN -0.053 nan 8.240 nan 0.000 0.465 232 T N 2.765 117.319 114.554 0.001 0.000 2.852 232 T HA 0.048 4.398 4.350 -0.001 0.000 0.256 232 T C 0.948 175.650 174.700 0.004 0.000 1.038 232 T CA 0.703 62.811 62.100 0.013 0.000 1.141 232 T CB 0.007 68.873 68.868 -0.004 0.000 0.869 232 T HN 0.413 nan 8.240 nan 0.000 0.439 233 N N 1.422 120.106 118.700 -0.027 0.000 2.482 233 N HA 0.394 5.134 4.740 -0.001 0.000 0.279 233 N C -0.816 174.666 175.510 -0.047 0.000 1.182 233 N CA -0.762 52.258 53.050 -0.051 0.000 0.969 233 N CB 0.786 39.215 38.487 -0.097 0.000 1.201 233 N HN 0.094 nan 8.380 nan 0.000 0.523 234 L N 1.122 122.311 121.223 -0.056 0.000 2.315 234 L HA 0.279 4.619 4.340 -0.001 0.000 0.283 234 L C -0.255 176.568 176.870 -0.079 0.000 1.089 234 L CA 0.098 54.912 54.840 -0.045 0.000 0.833 234 L CB -0.179 41.859 42.059 -0.036 0.000 1.170 234 L HN 0.339 nan 8.230 nan 0.000 0.442 235 R N 6.356 126.810 120.500 -0.076 0.000 2.265 235 R HA 0.595 4.935 4.340 -0.001 0.000 0.328 235 R C -1.127 175.129 176.300 -0.073 0.000 0.969 235 R CA -0.636 55.399 56.100 -0.108 0.000 0.832 235 R CB 1.042 31.270 30.300 -0.121 0.000 1.139 235 R HN 0.638 nan 8.270 nan 0.000 0.457 236 L N 4.204 125.397 121.223 -0.049 0.000 2.331 236 L HA 0.544 4.883 4.340 -0.001 0.000 0.275 236 L C -2.231 174.656 176.870 0.027 0.000 1.022 236 L CA -2.647 52.212 54.840 0.031 0.000 0.812 236 L CB 1.659 43.799 42.059 0.135 0.000 1.257 236 L HN 0.237 nan 8.230 nan 0.000 0.435 237 P HA 0.102 nan 4.420 nan 0.000 0.269 237 P C -0.015 177.363 177.300 0.130 0.000 1.209 237 P CA -0.267 62.863 63.100 0.049 0.000 0.776 237 P CB 0.674 32.418 31.700 0.074 0.000 0.876 238 K N 2.205 122.672 120.400 0.111 0.000 2.031 238 K HA -0.312 4.008 4.320 -0.001 0.000 0.228 238 K C 1.701 178.423 176.600 0.202 0.000 1.050 238 K CA 2.288 58.680 56.287 0.175 0.000 0.980 238 K CB -0.496 32.080 32.500 0.126 0.000 0.738 238 K HN 0.434 nan 8.250 nan 0.000 0.451 239 K N 0.459 120.948 120.400 0.148 0.000 2.034 239 K HA -0.206 4.114 4.320 -0.001 0.000 0.214 239 K C 2.165 178.839 176.600 0.124 0.000 1.051 239 K CA 2.107 58.460 56.287 0.110 0.000 0.931 239 K CB -0.481 32.066 32.500 0.078 0.000 0.715 239 K HN 0.010 nan 8.250 nan 0.000 0.446 240 V N 1.100 121.114 119.914 0.167 0.000 2.343 240 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 240 V C 2.022 178.237 176.094 0.201 0.000 1.051 240 V CA 1.677 64.097 62.300 0.201 0.000 1.036 240 V CB -0.602 31.374 31.823 0.254 0.000 0.654 240 V HN 0.211 nan 8.190 nan 0.000 0.451 241 F N 1.625 121.615 119.950 0.066 0.000 2.026 241 F HA -0.178 4.349 4.527 -0.001 0.000 0.296 241 F C 2.559 178.397 175.800 0.063 0.000 1.133 241 F CA 2.069 60.108 58.000 0.066 0.000 1.188 241 F CB -0.552 38.488 39.000 0.066 0.000 0.968 241 F HN 0.113 nan 8.300 nan 0.000 0.476 242 E N 0.647 120.810 120.200 -0.061 0.000 2.097 242 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 242 E C 2.356 178.852 176.600 -0.174 0.000 1.000 242 E CA 1.373 57.656 56.400 -0.194 0.000 0.804 242 E CB -1.032 28.648 29.700 -0.033 0.000 0.740 242 E HN 0.514 nan 8.360 nan 0.000 0.454 243 A N 1.341 124.120 122.820 -0.068 0.000 1.898 243 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 243 A C 2.441 179.978 177.584 -0.077 0.000 1.181 243 A CA 2.105 54.113 52.037 -0.049 0.000 0.620 243 A CB -0.582 18.428 19.000 0.018 0.000 0.819 243 A HN 0.281 nan 8.150 nan 0.000 0.442 244 A N -0.549 122.231 122.820 -0.068 0.000 1.877 244 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 244 A C 2.247 179.754 177.584 -0.128 0.000 1.186 244 A CA 1.823 53.823 52.037 -0.062 0.000 0.620 244 A CB -0.977 18.023 19.000 0.001 0.000 0.822 244 A HN 0.382 nan 8.150 nan 0.000 0.443 245 V N 0.365 120.113 119.914 -0.276 0.000 2.295 245 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 245 V C 2.533 178.364 176.094 -0.439 0.000 1.049 245 V CA 2.383 64.442 62.300 -0.401 0.000 1.024 245 V CB -0.725 30.715 31.823 -0.638 0.000 0.648 245 V HN 0.696 nan 8.190 nan 0.000 0.447 246 K N -0.087 120.107 120.400 -0.344 0.000 2.127 246 K HA -0.260 4.060 4.320 -0.001 0.000 0.208 246 K C 2.429 178.902 176.600 -0.212 0.000 1.047 246 K CA 2.004 58.126 56.287 -0.275 0.000 0.927 246 K CB -0.300 32.092 32.500 -0.181 0.000 0.716 246 K HN 0.421 nan 8.250 nan 0.000 0.450 247 S N 0.088 115.696 115.700 -0.154 0.000 2.387 247 S HA 0.005 4.474 4.470 -0.001 0.000 0.226 247 S C 1.816 176.376 174.600 -0.067 0.000 1.026 247 S CA 0.712 58.859 58.200 -0.089 0.000 0.972 247 S CB -0.117 63.054 63.200 -0.049 0.000 0.814 247 S HN 0.345 nan 8.310 nan 0.000 0.477 248 I N 0.859 121.382 120.570 -0.079 0.000 2.500 248 I HA -0.087 4.083 4.170 -0.001 0.000 0.252 248 I C 2.456 178.555 176.117 -0.029 0.000 1.142 248 I CA 0.810 62.136 61.300 0.042 0.000 1.451 248 I CB -0.242 37.879 38.000 0.201 0.000 1.093 248 I HN 0.226 nan 8.210 nan 0.000 0.430 249 K N 1.313 121.515 120.400 -0.331 0.000 2.009 249 K HA -0.169 4.151 4.320 -0.001 0.000 0.210 249 K C 2.345 178.888 176.600 -0.095 0.000 1.049 249 K CA 1.681 57.752 56.287 -0.360 0.000 0.929 249 K CB -0.339 31.810 32.500 -0.584 0.000 0.714 249 K HN 0.277 nan 8.250 nan 0.000 0.440 250 A N 1.609 124.365 122.820 -0.108 0.000 1.892 250 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 250 A C 2.401 179.973 177.584 -0.020 0.000 1.188 250 A CA 2.235 54.241 52.037 -0.053 0.000 0.631 250 A CB -0.930 18.035 19.000 -0.057 0.000 0.822 250 A HN 0.389 nan 8.150 nan 0.000 0.447 251 A N -0.156 122.659 122.820 -0.009 0.000 1.933 251 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 251 A C 2.169 179.731 177.584 -0.035 0.000 1.175 251 A CA 2.167 54.205 52.037 0.002 0.000 0.628 251 A CB -0.702 18.326 19.000 0.046 0.000 0.814 251 A HN 1.144 nan 8.150 nan 0.000 0.444 252 S N -1.329 114.346 115.700 -0.042 0.000 2.583 252 S HA 0.199 4.668 4.470 -0.001 0.000 0.239 252 S C 1.206 175.865 174.600 0.098 0.000 0.966 252 S CA 0.566 58.699 58.200 -0.112 0.000 0.973 252 S CB 0.085 63.054 63.200 -0.385 0.000 0.794 252 S HN 0.372 nan 8.310 nan 0.000 0.463 253 S N 1.739 117.478 115.700 0.066 0.000 2.469 253 S HA -0.122 4.348 4.470 -0.001 0.000 0.238 253 S C 1.871 176.504 174.600 0.055 0.000 0.998 253 S CA 1.642 59.891 58.200 0.081 0.000 0.957 253 S CB -0.959 62.256 63.200 0.026 0.000 0.764 253 S HN 0.715 nan 8.310 nan 0.000 0.514 254 T N 0.806 115.373 114.554 0.022 0.000 2.918 254 T HA -0.044 4.305 4.350 -0.001 0.000 0.271 254 T C 0.316 175.012 174.700 -0.005 0.000 1.104 254 T CA 1.042 63.139 62.100 -0.005 0.000 1.114 254 T CB -0.156 68.694 68.868 -0.031 0.000 0.855 254 T HN 0.590 nan 8.240 nan 0.000 0.518 255 E N 0.151 120.367 120.200 0.027 0.000 2.367 255 E HA 0.424 4.774 4.350 -0.001 0.000 0.273 255 E C -1.066 175.438 176.600 -0.161 0.000 0.903 255 E CA -1.062 55.283 56.400 -0.092 0.000 0.764 255 E CB 1.534 31.166 29.700 -0.113 0.000 1.252 255 E HN -0.042 nan 8.360 nan 0.000 0.446 256 K N 1.402 121.583 120.400 -0.364 0.000 2.156 256 K HA 0.590 4.910 4.320 -0.001 0.000 0.254 256 K C -0.959 175.283 176.600 -0.595 0.000 0.950 256 K CA -0.495 55.657 56.287 -0.226 0.000 0.849 256 K CB 0.907 33.358 32.500 -0.082 0.000 1.100 256 K HN 0.345 nan 8.250 nan 0.000 0.434 257 F N 1.681 121.722 119.950 0.153 0.000 2.569 257 F HA 0.316 4.843 4.527 -0.001 0.000 0.312 257 F C -1.916 173.987 175.800 0.172 0.000 1.109 257 F CA -2.203 55.813 58.000 0.027 0.000 0.919 257 F CB 1.412 40.285 39.000 -0.210 0.000 1.211 257 F HN 0.322 nan 8.300 nan 0.000 0.446 258 P HA 0.072 nan 4.420 nan 0.000 0.269 258 P C -0.018 177.485 177.300 0.338 0.000 1.209 258 P CA -0.052 63.183 63.100 0.224 0.000 0.776 258 P CB 1.131 32.907 31.700 0.127 0.000 0.876 259 D N 2.225 122.811 120.400 0.311 0.000 2.271 259 D HA -0.129 4.510 4.640 -0.001 0.000 0.207 259 D C 2.136 178.617 176.300 0.301 0.000 0.983 259 D CA 1.779 55.987 54.000 0.347 0.000 0.878 259 D CB -0.668 40.264 40.800 0.219 0.000 0.920 259 D HN 0.648 nan 8.370 nan 0.000 0.479 260 G N -0.247 108.688 108.800 0.225 0.000 2.422 260 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 260 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 260 G C 1.427 176.434 174.900 0.178 0.000 1.140 260 G CA 0.230 45.436 45.100 0.177 0.000 0.775 260 G HN 0.276 nan 8.290 nan 0.000 0.545 261 F N 0.678 120.624 119.950 -0.006 0.000 2.075 261 F HA -0.020 4.507 4.527 -0.001 0.000 0.297 261 F C 2.031 177.714 175.800 -0.195 0.000 1.113 261 F CA 1.062 58.958 58.000 -0.174 0.000 1.218 261 F CB -0.385 38.377 39.000 -0.396 0.000 0.984 261 F HN 0.216 nan 8.300 nan 0.000 0.472 262 W N 0.699 121.981 121.300 -0.031 0.000 2.982 262 W HA 0.044 4.704 4.660 -0.000 0.000 0.239 262 W C 0.997 177.613 176.519 0.161 0.000 1.303 262 W CA 0.181 57.397 57.345 -0.217 0.000 1.448 262 W CB -0.481 28.884 29.460 -0.158 0.000 1.133 262 W HN 0.031 nan 8.180 nan 0.000 0.698 263 L N 0.173 121.552 121.223 0.260 0.000 2.959 263 L HA 0.358 4.697 4.340 -0.001 0.000 0.259 263 L C 1.776 178.732 176.870 0.143 0.000 1.185 263 L CA 0.365 55.362 54.840 0.262 0.000 0.998 263 L CB -0.194 41.991 42.059 0.211 0.000 1.337 263 L HN 0.164 nan 8.230 nan 0.000 0.555 264 G N 0.499 109.348 108.800 0.081 0.000 2.175 264 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.265 264 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.265 264 G C 0.748 175.662 174.900 0.024 0.000 0.979 264 G CA 1.020 46.130 45.100 0.017 0.000 0.663 264 G HN 0.494 nan 8.290 nan 0.000 0.533 265 E N -0.149 120.080 120.200 0.049 0.000 2.033 265 E HA 0.084 4.434 4.350 -0.001 0.000 0.194 265 E C 1.128 177.768 176.600 0.066 0.000 0.960 265 E CA 0.276 56.710 56.400 0.057 0.000 0.842 265 E CB -0.001 29.743 29.700 0.072 0.000 0.816 265 E HN 0.645 nan 8.360 nan 0.000 0.468 266 Q N 1.631 121.488 119.800 0.096 0.000 2.293 266 Q HA 0.307 4.647 4.340 -0.001 0.000 0.251 266 Q C 0.049 176.161 176.000 0.187 0.000 0.930 266 Q CA -0.311 55.559 55.803 0.111 0.000 0.893 266 Q CB 1.141 29.945 28.738 0.110 0.000 1.215 266 Q HN 0.239 nan 8.270 nan 0.000 0.425 267 L N -1.334 119.978 121.223 0.149 0.000 2.440 267 L HA 0.847 5.187 4.340 -0.001 0.000 0.262 267 L C -0.582 176.335 176.870 0.079 0.000 1.072 267 L CA -1.114 53.855 54.840 0.214 0.000 0.798 267 L CB 0.874 42.992 42.059 0.097 0.000 1.307 267 L HN 0.289 nan 8.230 nan 0.000 0.475 268 V N -0.501 119.384 119.914 -0.048 0.000 2.789 268 V HA 0.515 4.634 4.120 -0.001 0.000 0.311 268 V C -0.525 175.297 176.094 -0.454 0.000 1.073 268 V CA -0.343 61.705 62.300 -0.420 0.000 0.921 268 V CB 1.800 33.128 31.823 -0.824 0.000 1.009 268 V HN 1.004 nan 8.190 nan 0.000 0.426 269 c N 3.261 121.514 118.600 -0.578 0.000 2.707 269 c HA 0.786 5.356 4.570 -0.001 0.000 0.313 269 c C -1.072 172.682 174.090 -0.560 0.000 1.209 269 c CA -0.890 55.195 56.329 -0.407 0.000 1.635 269 c CB 1.900 44.288 42.510 -0.203 0.000 2.206 269 c HN 0.864 nan 8.230 nan 0.000 0.485 270 W N 0.498 121.816 121.300 0.030 0.000 3.107 270 W HA 0.381 5.040 4.660 -0.001 0.000 0.331 270 W C -0.741 175.778 176.519 -0.000 0.000 1.204 270 W CA -0.578 56.769 57.345 0.003 0.000 1.184 270 W CB 0.946 30.401 29.460 -0.008 0.000 1.421 270 W HN 0.723 nan 8.180 nan 0.000 0.544 271 Q N 1.357 121.296 119.800 0.232 0.000 2.304 271 Q HA 0.222 4.561 4.340 -0.001 0.000 0.301 271 Q C 0.555 176.628 176.000 0.121 0.000 1.063 271 Q CA 0.342 56.219 55.803 0.124 0.000 0.947 271 Q CB 0.416 29.207 28.738 0.089 0.000 1.201 271 Q HN 0.386 nan 8.270 nan 0.000 0.389 272 A N 2.452 125.321 122.820 0.083 0.000 2.563 272 A HA 0.284 4.604 4.320 -0.001 0.000 0.256 272 A C 1.312 178.938 177.584 0.070 0.000 1.056 272 A CA 0.767 52.849 52.037 0.075 0.000 0.775 272 A CB -0.888 18.141 19.000 0.048 0.000 0.973 272 A HN 1.093 nan 8.150 nan 0.000 0.516 273 G N 1.885 110.734 108.800 0.081 0.000 2.157 273 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.248 273 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.248 273 G C 0.604 175.515 174.900 0.019 0.000 0.979 273 G CA 1.054 46.190 45.100 0.059 0.000 0.650 273 G HN 2.214 nan 8.290 nan 0.000 0.529 274 T N -2.036 112.519 114.554 0.002 0.000 3.296 274 T HA 0.477 4.827 4.350 -0.001 0.000 0.285 274 T C 0.527 175.071 174.700 -0.260 0.000 1.014 274 T CA 0.689 62.745 62.100 -0.074 0.000 0.920 274 T CB 0.584 69.440 68.868 -0.020 0.000 1.143 274 T HN 0.286 nan 8.240 nan 0.000 0.522 275 T N 5.953 120.291 114.554 -0.360 0.000 2.853 275 T HA 0.253 4.603 4.350 -0.001 0.000 0.298 275 T C -2.191 171.932 174.700 -0.961 0.000 0.978 275 T CA -0.704 60.883 62.100 -0.854 0.000 1.152 275 T CB 0.848 69.085 68.868 -1.053 0.000 0.914 275 T HN 0.236 nan 8.240 nan 0.000 0.539 276 P HA 0.109 nan 4.420 nan 0.000 0.237 276 P C 0.213 177.400 177.300 -0.189 0.000 1.788 276 P CA -0.312 62.470 63.100 -0.529 0.000 1.061 276 P CB -0.151 31.235 31.700 -0.522 0.000 1.967 277 W N 2.578 123.851 121.300 -0.045 0.000 2.335 277 W HA -0.289 4.371 4.660 -0.001 0.000 0.311 277 W C 2.220 178.830 176.519 0.152 0.000 1.213 277 W CA 1.232 58.626 57.345 0.082 0.000 1.274 277 W CB -1.050 28.421 29.460 0.018 0.000 1.148 277 W HN 0.288 nan 8.180 nan 0.000 0.498 278 N N 1.790 120.688 118.700 0.329 0.000 2.322 278 N HA -0.257 4.483 4.740 -0.001 0.000 0.189 278 N C 1.284 176.861 175.510 0.112 0.000 1.012 278 N CA 2.277 55.444 53.050 0.196 0.000 0.880 278 N CB -1.347 37.201 38.487 0.101 0.000 0.967 278 N HN 0.458 nan 8.380 nan 0.000 0.439 279 I N -4.857 115.733 120.570 0.035 0.000 3.578 279 I HA 0.270 4.440 4.170 -0.001 0.000 0.295 279 I C -0.503 175.481 176.117 -0.223 0.000 1.280 279 I CA -0.220 61.000 61.300 -0.133 0.000 1.347 279 I CB -0.262 37.575 38.000 -0.271 0.000 1.051 279 I HN -0.165 nan 8.210 nan 0.000 0.460 280 F N 4.213 124.288 119.950 0.208 0.000 2.415 280 F HA 0.548 5.074 4.527 -0.001 0.000 0.348 280 F C -2.000 173.969 175.800 0.281 0.000 1.119 280 F CA -2.684 55.492 58.000 0.295 0.000 1.069 280 F CB 0.853 40.067 39.000 0.356 0.000 1.124 280 F HN -0.133 nan 8.300 nan 0.000 0.472 281 P HA 0.127 nan 4.420 nan 0.000 0.272 281 P C -0.840 176.673 177.300 0.355 0.000 1.230 281 P CA -0.190 63.092 63.100 0.304 0.000 0.788 281 P CB 1.438 33.266 31.700 0.213 0.000 0.949 282 V N -0.328 119.723 119.914 0.229 0.000 2.539 282 V HA 0.517 4.637 4.120 -0.001 0.000 0.292 282 V C 0.249 176.430 176.094 0.146 0.000 1.045 282 V CA -0.828 61.597 62.300 0.208 0.000 0.945 282 V CB 0.756 32.660 31.823 0.134 0.000 0.993 282 V HN 0.293 nan 8.190 nan 0.000 0.464 283 I N 3.167 123.818 120.570 0.135 0.000 2.392 283 I HA 0.513 4.683 4.170 -0.001 0.000 0.295 283 I C 0.168 176.286 176.117 0.002 0.000 0.985 283 I CA -0.107 61.217 61.300 0.040 0.000 1.221 283 I CB 1.922 39.917 38.000 -0.007 0.000 1.366 283 I HN 0.698 nan 8.210 nan 0.000 0.467 284 S N 6.819 122.488 115.700 -0.052 0.000 2.519 284 S HA 0.619 5.089 4.470 -0.001 0.000 0.309 284 S C -0.503 173.986 174.600 -0.184 0.000 1.100 284 S CA -0.625 57.495 58.200 -0.134 0.000 1.059 284 S CB 1.343 64.462 63.200 -0.135 0.000 1.008 284 S HN 0.346 nan 8.310 nan 0.000 0.478 285 L N 3.518 124.563 121.223 -0.297 0.000 2.313 285 L HA 0.502 4.842 4.340 -0.001 0.000 0.283 285 L C -1.358 175.227 176.870 -0.475 0.000 1.013 285 L CA -0.776 53.868 54.840 -0.327 0.000 0.816 285 L CB 0.938 42.795 42.059 -0.337 0.000 1.236 285 L HN 0.622 nan 8.230 nan 0.000 0.419 286 Y N 3.961 123.985 120.300 -0.459 0.000 2.341 286 Y HA 0.477 5.027 4.550 -0.000 0.000 0.340 286 Y C 0.058 175.650 175.900 -0.514 0.000 0.997 286 Y CA -0.249 57.546 58.100 -0.507 0.000 1.149 286 Y CB 1.195 39.410 38.460 -0.409 0.000 1.171 286 Y HN 0.360 nan 8.280 nan 0.000 0.494 287 L N 4.341 125.157 121.223 -0.678 0.000 2.331 287 L HA 0.480 4.820 4.340 -0.001 0.000 0.275 287 L C 0.170 176.809 176.870 -0.384 0.000 1.022 287 L CA -1.055 53.424 54.840 -0.602 0.000 0.812 287 L CB 1.583 43.096 42.059 -0.909 0.000 1.257 287 L HN 0.615 nan 8.230 nan 0.000 0.435 288 M N 1.396 120.930 119.600 -0.111 0.000 2.250 288 M HA 0.190 4.669 4.480 -0.001 0.000 0.337 288 M C 0.432 176.836 176.300 0.173 0.000 1.161 288 M CA 0.429 55.755 55.300 0.042 0.000 1.088 288 M CB 0.657 33.304 32.600 0.079 0.000 1.639 288 M HN 0.714 nan 8.290 nan 0.000 0.447 289 G N 3.115 112.068 108.800 0.254 0.000 2.557 289 G HA2 0.254 4.213 3.960 -0.001 0.000 0.302 289 G HA3 0.254 4.213 3.960 -0.001 0.000 0.302 289 G C -0.060 175.011 174.900 0.285 0.000 1.311 289 G CA -0.437 44.905 45.100 0.403 0.000 1.030 289 G HN 0.901 nan 8.290 nan 0.000 0.509 290 E N -1.699 118.663 120.200 0.268 0.000 2.371 290 E HA 0.070 4.419 4.350 -0.001 0.000 0.194 290 E C 0.286 176.960 176.600 0.123 0.000 1.012 290 E CA 0.157 56.657 56.400 0.166 0.000 0.860 290 E CB 0.435 30.207 29.700 0.119 0.000 0.811 290 E HN 0.064 nan 8.360 nan 0.000 0.502 291 V N 1.241 121.241 119.914 0.144 0.000 2.667 291 V HA 0.116 4.235 4.120 -0.001 0.000 0.308 291 V C 0.286 176.444 176.094 0.107 0.000 1.048 291 V CA -0.805 61.560 62.300 0.109 0.000 0.928 291 V CB 1.956 33.842 31.823 0.106 0.000 1.004 291 V HN 0.007 nan 8.190 nan 0.000 0.444 292 T N 3.800 118.401 114.554 0.079 0.000 2.905 292 T HA 0.019 4.369 4.350 -0.001 0.000 0.299 292 T C 0.987 175.734 174.700 0.078 0.000 1.024 292 T CA 1.190 63.332 62.100 0.070 0.000 1.151 292 T CB -0.509 68.390 68.868 0.051 0.000 0.987 292 T HN 0.924 nan 8.240 nan 0.000 0.535 293 N N 0.027 118.773 118.700 0.077 0.000 2.778 293 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 293 N C 0.038 175.612 175.510 0.107 0.000 1.069 293 N CA 0.517 53.614 53.050 0.078 0.000 0.831 293 N CB -0.288 38.237 38.487 0.062 0.000 1.142 293 N HN 0.620 nan 8.380 nan 0.000 0.573 294 Q N 1.478 121.359 119.800 0.135 0.000 2.312 294 Q HA 0.523 4.863 4.340 -0.001 0.000 0.263 294 Q C -0.751 175.387 176.000 0.229 0.000 0.995 294 Q CA -0.143 55.771 55.803 0.185 0.000 0.853 294 Q CB 1.896 30.754 28.738 0.200 0.000 1.300 294 Q HN 0.256 nan 8.270 nan 0.000 0.448 295 S N 2.815 118.677 115.700 0.270 0.000 2.697 295 S HA 0.882 5.351 4.470 -0.001 0.000 0.289 295 S C -0.761 174.053 174.600 0.357 0.000 1.149 295 S CA -0.659 57.701 58.200 0.265 0.000 0.850 295 S CB 1.369 64.672 63.200 0.173 0.000 1.151 295 S HN 0.581 nan 8.310 nan 0.000 0.491 296 F N -1.283 118.691 119.950 0.041 0.000 2.664 296 F HA 0.896 5.422 4.527 -0.001 0.000 0.317 296 F C -0.774 174.791 175.800 -0.393 0.000 1.108 296 F CA -1.247 56.635 58.000 -0.197 0.000 0.957 296 F CB 1.276 39.955 39.000 -0.535 0.000 1.365 296 F HN 0.996 nan 8.300 nan 0.000 0.475 297 R N 1.898 122.112 120.500 -0.475 0.000 2.795 297 R HA 0.868 5.207 4.340 -0.001 0.000 0.275 297 R C -1.647 174.340 176.300 -0.521 0.000 0.981 297 R CA -0.986 54.596 56.100 -0.864 0.000 0.917 297 R CB 2.615 31.980 30.300 -1.557 0.000 1.202 297 R HN 1.025 nan 8.270 nan 0.000 0.469 298 I N -0.696 119.528 120.570 -0.577 0.000 2.509 298 I HA 0.579 4.748 4.170 -0.001 0.000 0.293 298 I C -0.917 175.081 176.117 -0.199 0.000 1.020 298 I CA -0.770 60.256 61.300 -0.457 0.000 1.088 298 I CB 2.573 40.011 38.000 -0.937 0.000 1.267 298 I HN 0.823 nan 8.210 nan 0.000 0.430 299 T N 5.180 119.778 114.554 0.074 0.000 2.841 299 T HA 0.669 5.019 4.350 -0.001 0.000 0.285 299 T C -0.250 174.583 174.700 0.221 0.000 0.991 299 T CA -0.714 61.448 62.100 0.103 0.000 0.966 299 T CB 1.655 70.541 68.868 0.032 0.000 0.962 299 T HN 0.627 nan 8.240 nan 0.000 0.438 300 I N 1.879 122.551 120.570 0.171 0.000 2.437 300 I HA 0.555 4.725 4.170 -0.001 0.000 0.298 300 I C -0.246 175.939 176.117 0.114 0.000 0.984 300 I CA -1.374 59.988 61.300 0.103 0.000 1.214 300 I CB 0.893 38.974 38.000 0.135 0.000 1.365 300 I HN 0.687 nan 8.210 nan 0.000 0.469 301 L N 6.007 127.238 121.223 0.013 0.000 2.468 301 L HA 0.333 4.673 4.340 -0.001 0.000 0.254 301 L C -1.019 175.760 176.870 -0.152 0.000 1.171 301 L CA -1.357 53.461 54.840 -0.037 0.000 0.809 301 L CB 0.362 42.337 42.059 -0.141 0.000 1.155 301 L HN 0.437 nan 8.230 nan 0.000 0.473 302 P HA -0.150 nan 4.420 nan 0.000 0.221 302 P C 0.835 177.591 177.300 -0.906 0.000 1.150 302 P CA 1.022 63.586 63.100 -0.894 0.000 0.800 302 P CB 0.208 31.743 31.700 -0.275 0.000 0.787 303 Q N -0.499 118.759 119.800 -0.902 0.000 2.443 303 Q HA -0.168 4.171 4.340 -0.001 0.000 0.213 303 Q C 2.190 177.971 176.000 -0.365 0.000 0.982 303 Q CA 1.328 56.633 55.803 -0.830 0.000 0.894 303 Q CB -0.676 27.561 28.738 -0.835 0.000 0.947 303 Q HN 0.266 nan 8.270 nan 0.000 0.480 304 Q N -1.277 118.327 119.800 -0.327 0.000 2.134 304 Q HA -0.035 4.305 4.340 -0.001 0.000 0.195 304 Q C 1.070 177.045 176.000 -0.042 0.000 0.958 304 Q CA 1.088 56.813 55.803 -0.129 0.000 0.840 304 Q CB 0.020 28.729 28.738 -0.048 0.000 0.918 304 Q HN 0.720 nan 8.270 nan 0.000 0.467 305 Y N -1.755 118.529 120.300 -0.027 0.000 2.461 305 Y HA 0.461 5.011 4.550 -0.000 0.000 0.277 305 Y C -0.271 175.625 175.900 -0.007 0.000 1.182 305 Y CA -0.293 57.776 58.100 -0.053 0.000 1.276 305 Y CB -0.054 38.357 38.460 -0.081 0.000 1.087 305 Y HN -0.168 nan 8.280 nan 0.000 0.519 306 L N 4.565 125.738 121.223 -0.083 0.000 2.408 306 L HA 0.438 4.777 4.340 -0.001 0.000 0.257 306 L C -0.551 176.485 176.870 0.278 0.000 1.053 306 L CA -0.812 54.087 54.840 0.098 0.000 0.922 306 L CB 0.835 42.873 42.059 -0.035 0.000 1.261 306 L HN 0.236 nan 8.230 nan 0.000 0.458 307 R N 1.629 122.275 120.500 0.243 0.000 2.312 307 R HA 0.627 4.967 4.340 -0.001 0.000 0.311 307 R C -2.779 173.650 176.300 0.214 0.000 1.004 307 R CA -1.892 54.341 56.100 0.221 0.000 0.902 307 R CB 0.537 30.898 30.300 0.101 0.000 1.073 307 R HN 0.092 nan 8.270 nan 0.000 0.457 308 P HA -0.056 nan 4.420 nan 0.000 0.271 308 P C -0.409 176.837 177.300 -0.090 0.000 1.238 308 P CA -0.339 62.668 63.100 -0.156 0.000 0.794 308 P CB 0.674 32.282 31.700 -0.155 0.000 0.959 318 D N 1.702 122.126 120.400 0.041 0.000 2.408 318 D HA 0.455 5.094 4.640 -0.001 0.000 0.243 318 D C -0.608 175.652 176.300 -0.068 0.000 1.075 318 D CA -0.079 53.916 54.000 -0.009 0.000 0.832 318 D CB 1.227 42.141 40.800 0.190 0.000 1.162 318 D HN 0.264 nan 8.370 nan 0.000 0.515 319 c N 2.480 120.892 118.600 -0.314 0.000 2.456 319 c HA 0.664 5.233 4.570 -0.001 0.000 0.325 319 c C -0.747 173.056 174.090 -0.479 0.000 1.217 319 c CA -0.721 55.457 56.329 -0.251 0.000 1.687 319 c CB 0.025 42.440 42.510 -0.158 0.000 2.270 319 c HN 0.534 nan 8.230 nan 0.000 0.499 320 Y N 0.289 120.604 120.300 0.025 0.000 2.581 320 Y HA 0.621 5.171 4.550 -0.000 0.000 0.345 320 Y C -0.050 175.963 175.900 0.188 0.000 1.036 320 Y CA -0.917 57.251 58.100 0.112 0.000 1.042 320 Y CB 1.362 39.919 38.460 0.161 0.000 1.289 320 Y HN 0.519 nan 8.280 nan 0.000 0.471 321 K N 1.667 122.251 120.400 0.308 0.000 2.324 321 K HA 0.399 4.719 4.320 -0.001 0.000 0.253 321 K C -1.472 175.170 176.600 0.070 0.000 0.932 321 K CA -0.730 55.657 56.287 0.166 0.000 0.799 321 K CB 1.229 33.773 32.500 0.074 0.000 1.154 321 K HN 0.727 nan 8.250 nan 0.000 0.425 322 F N 3.290 122.942 119.950 -0.497 0.000 2.538 322 F HA 0.081 4.607 4.527 -0.001 0.000 0.382 322 F C 0.735 176.458 175.800 -0.129 0.000 1.069 322 F CA -0.091 57.632 58.000 -0.462 0.000 1.138 322 F CB 0.655 39.134 39.000 -0.868 0.000 1.068 322 F HN 0.716 nan 8.300 nan 0.000 0.556 323 A N 7.679 130.343 122.820 -0.261 0.000 2.359 323 A HA 0.289 4.609 4.320 -0.001 0.000 0.240 323 A C 0.265 177.637 177.584 -0.353 0.000 1.306 323 A CA -0.084 51.825 52.037 -0.214 0.000 0.898 323 A CB -0.727 18.240 19.000 -0.054 0.000 0.956 323 A HN 0.661 nan 8.150 nan 0.000 0.497 324 I N 1.424 121.523 120.570 -0.785 0.000 2.382 324 I HA 0.281 4.450 4.170 -0.001 0.000 0.286 324 I C 0.167 176.106 176.117 -0.296 0.000 1.002 324 I CA -0.341 60.614 61.300 -0.576 0.000 1.135 324 I CB 1.913 39.477 38.000 -0.727 0.000 1.288 324 I HN 0.282 nan 8.210 nan 0.000 0.448 325 S N 5.165 120.709 115.700 -0.261 0.000 2.677 325 S HA 0.626 5.096 4.470 -0.001 0.000 0.304 325 S C -0.691 173.449 174.600 -0.768 0.000 1.108 325 S CA -0.867 57.062 58.200 -0.452 0.000 0.944 325 S CB 1.904 64.937 63.200 -0.277 0.000 1.127 325 S HN 0.624 nan 8.310 nan 0.000 0.511 326 Q N 0.411 119.540 119.800 -1.118 0.000 2.221 326 Q HA 0.733 5.072 4.340 -0.001 0.000 0.242 326 Q C -0.327 175.457 176.000 -0.360 0.000 0.940 326 Q CA -0.765 54.548 55.803 -0.817 0.000 0.896 326 Q CB 1.319 29.590 28.738 -0.778 0.000 1.226 326 Q HN 0.625 nan 8.270 nan 0.000 0.463 327 S N -0.158 115.412 115.700 -0.216 0.000 2.667 327 S HA 0.529 4.999 4.470 -0.001 0.000 0.292 327 S C -0.327 174.197 174.600 -0.128 0.000 1.126 327 S CA -0.105 58.001 58.200 -0.157 0.000 0.881 327 S CB 1.716 64.830 63.200 -0.144 0.000 1.132 327 S HN 0.813 nan 8.310 nan 0.000 0.492 328 S N -0.377 115.243 115.700 -0.134 0.000 2.787 328 S HA 0.147 4.616 4.470 -0.001 0.000 0.255 328 S C 0.560 175.037 174.600 -0.205 0.000 1.051 328 S CA 0.425 58.537 58.200 -0.147 0.000 1.124 328 S CB -0.097 63.047 63.200 -0.094 0.000 1.104 328 S HN 0.878 nan 8.310 nan 0.000 0.623 329 T N -1.076 113.363 114.554 -0.191 0.000 3.228 329 T HA 0.638 4.988 4.350 -0.001 0.000 0.278 329 T C 0.943 175.504 174.700 -0.231 0.000 1.014 329 T CA 0.104 62.082 62.100 -0.203 0.000 0.904 329 T CB 0.136 68.911 68.868 -0.155 0.000 1.110 329 T HN 1.343 nan 8.240 nan 0.000 0.541 330 G N 1.032 109.687 108.800 -0.242 0.000 2.549 330 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.404 330 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.404 330 G C -0.546 174.282 174.900 -0.120 0.000 1.292 330 G CA -0.675 44.312 45.100 -0.189 0.000 0.935 330 G HN 0.424 nan 8.290 nan 0.000 0.512 331 T N 0.238 114.751 114.554 -0.069 0.000 2.832 331 T HA 0.529 4.879 4.350 -0.001 0.000 0.296 331 T C 0.226 174.887 174.700 -0.065 0.000 0.968 331 T CA -0.013 62.060 62.100 -0.045 0.000 1.107 331 T CB 1.396 70.262 68.868 -0.003 0.000 0.916 331 T HN 1.043 nan 8.240 nan 0.000 0.517 332 V N 5.164 125.040 119.914 -0.064 0.000 2.444 332 V HA 0.375 4.494 4.120 -0.001 0.000 0.294 332 V C -0.095 175.988 176.094 -0.018 0.000 1.022 332 V CA -0.738 61.528 62.300 -0.057 0.000 0.850 332 V CB 1.615 33.391 31.823 -0.079 0.000 0.992 332 V HN 0.894 nan 8.190 nan 0.000 0.426 333 M N 4.657 124.268 119.600 0.019 0.000 2.495 333 M HA 0.427 4.906 4.480 -0.001 0.000 0.346 333 M C 0.828 177.175 176.300 0.077 0.000 1.251 333 M CA -0.013 55.319 55.300 0.054 0.000 1.249 333 M CB 0.821 33.472 32.600 0.087 0.000 1.229 333 M HN 0.804 nan 8.290 nan 0.000 0.450 334 G N 0.779 109.611 108.800 0.054 0.000 2.574 334 G HA2 0.522 4.482 3.960 -0.001 0.000 0.248 334 G HA3 0.522 4.482 3.960 -0.001 0.000 0.248 334 G C 0.929 175.879 174.900 0.084 0.000 1.422 334 G CA 0.047 45.184 45.100 0.062 0.000 1.051 334 G HN 0.666 nan 8.290 nan 0.000 0.560 335 A N -1.345 121.528 122.820 0.089 0.000 1.927 335 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 335 A C 2.579 180.215 177.584 0.088 0.000 1.185 335 A CA 2.381 54.486 52.037 0.113 0.000 0.639 335 A CB -0.923 18.178 19.000 0.168 0.000 0.820 335 A HN 0.566 nan 8.150 nan 0.000 0.451 336 V N 0.142 120.097 119.914 0.067 0.000 2.278 336 V HA -0.310 3.809 4.120 -0.001 0.000 0.251 336 V C 2.440 178.578 176.094 0.074 0.000 1.062 336 V CA 2.161 64.495 62.300 0.058 0.000 1.038 336 V CB -0.602 31.246 31.823 0.042 0.000 0.646 336 V HN 0.550 nan 8.190 nan 0.000 0.447 337 I N -0.896 119.741 120.570 0.111 0.000 2.206 337 I HA -0.160 4.009 4.170 -0.001 0.000 0.239 337 I C 2.441 178.718 176.117 0.266 0.000 1.078 337 I CA 1.760 63.180 61.300 0.201 0.000 1.367 337 I CB -0.979 37.142 38.000 0.202 0.000 1.078 337 I HN 0.288 nan 8.210 nan 0.000 0.413 338 M N 0.027 119.758 119.600 0.218 0.000 2.202 338 M HA -0.231 4.249 4.480 -0.001 0.000 0.262 338 M C 1.861 178.218 176.300 0.096 0.000 1.063 338 M CA 1.640 57.059 55.300 0.198 0.000 1.097 338 M CB -0.572 32.097 32.600 0.115 0.000 1.382 338 M HN 0.226 nan 8.290 nan 0.000 0.413 339 E N -0.162 120.059 120.200 0.035 0.000 2.409 339 E HA -0.091 4.259 4.350 -0.001 0.000 0.198 339 E C 1.938 178.481 176.600 -0.096 0.000 1.024 339 E CA 0.716 57.108 56.400 -0.014 0.000 0.861 339 E CB -0.128 29.588 29.700 0.027 0.000 0.788 339 E HN 0.626 nan 8.360 nan 0.000 0.521 340 G N -0.130 108.519 108.800 -0.251 0.000 2.838 340 G HA2 0.072 4.031 3.960 -0.001 0.000 0.210 340 G HA3 0.072 4.031 3.960 -0.001 0.000 0.210 340 G C 0.176 174.556 174.900 -0.866 0.000 1.153 340 G CA -0.044 44.688 45.100 -0.613 0.000 0.778 340 G HN -0.023 nan 8.290 nan 0.000 0.539 341 F N -2.130 117.849 119.950 0.048 0.000 2.640 341 F HA 0.520 5.047 4.527 -0.000 0.000 0.324 341 F C -0.946 174.910 175.800 0.093 0.000 1.077 341 F CA -2.053 55.989 58.000 0.070 0.000 0.965 341 F CB 1.263 40.358 39.000 0.158 0.000 1.351 341 F HN -0.102 nan 8.300 nan 0.000 0.487 342 Y N 2.085 122.466 120.300 0.136 0.000 2.367 342 Y HA 0.644 5.194 4.550 -0.001 0.000 0.342 342 Y C -1.010 174.788 175.900 -0.170 0.000 0.979 342 Y CA -1.590 56.504 58.100 -0.011 0.000 1.161 342 Y CB 0.602 39.068 38.460 0.011 0.000 1.155 342 Y HN 0.296 nan 8.280 nan 0.000 0.503 343 V N 7.475 127.129 119.914 -0.434 0.000 2.370 343 V HA 0.348 4.468 4.120 -0.001 0.000 0.279 343 V C -0.450 175.114 176.094 -0.884 0.000 1.029 343 V CA -0.947 60.884 62.300 -0.781 0.000 0.870 343 V CB 1.154 32.589 31.823 -0.647 0.000 0.984 343 V HN 0.548 nan 8.190 nan 0.000 0.451 344 V N 5.748 125.072 119.914 -0.983 0.000 2.347 344 V HA 0.397 4.516 4.120 -0.001 0.000 0.280 344 V C -0.417 175.245 176.094 -0.719 0.000 1.021 344 V CA -0.318 61.539 62.300 -0.739 0.000 0.847 344 V CB 1.009 32.497 31.823 -0.559 0.000 0.990 344 V HN 0.699 nan 8.190 nan 0.000 0.444 345 F N 2.829 122.280 119.950 -0.832 0.000 2.499 345 F HA 0.279 4.806 4.527 -0.000 0.000 0.353 345 F C 0.917 176.417 175.800 -0.501 0.000 1.196 345 F CA -0.679 56.808 58.000 -0.854 0.000 1.244 345 F CB 0.253 38.248 39.000 -1.674 0.000 1.577 345 F HN 0.428 nan 8.300 nan 0.000 0.614 346 D N 2.850 123.169 120.400 -0.134 0.000 2.498 346 D HA 0.068 4.707 4.640 -0.001 0.000 0.229 346 D C 1.450 177.791 176.300 0.068 0.000 1.188 346 D CA 0.186 54.169 54.000 -0.029 0.000 1.028 346 D CB 0.274 41.042 40.800 -0.053 0.000 1.087 346 D HN 0.459 nan 8.370 nan 0.000 0.510 347 R N 1.684 122.272 120.500 0.146 0.000 2.081 347 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 347 R C 2.172 178.594 176.300 0.203 0.000 1.131 347 R CA 1.411 57.678 56.100 0.278 0.000 0.960 347 R CB -0.057 30.466 30.300 0.371 0.000 0.856 347 R HN 0.365 nan 8.270 nan 0.000 0.436 348 A N 1.199 124.109 122.820 0.150 0.000 1.917 348 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 348 A C 1.732 179.347 177.584 0.053 0.000 1.182 348 A CA 1.479 53.575 52.037 0.100 0.000 0.633 348 A CB -0.244 18.802 19.000 0.076 0.000 0.819 348 A HN 0.224 nan 8.150 nan 0.000 0.448 349 R N -1.213 119.298 120.500 0.019 0.000 2.507 349 R HA 0.223 4.563 4.340 -0.001 0.000 0.298 349 R C -0.313 175.989 176.300 0.003 0.000 0.999 349 R CA -0.127 55.959 56.100 -0.023 0.000 1.082 349 R CB 0.120 30.352 30.300 -0.112 0.000 1.246 349 R HN 0.387 nan 8.270 nan 0.000 0.553 350 K N 1.646 122.084 120.400 0.063 0.000 3.156 350 K HA -0.253 4.067 4.320 -0.001 0.000 0.266 350 K C -0.660 176.000 176.600 0.100 0.000 0.966 350 K CA 1.097 57.442 56.287 0.096 0.000 0.719 350 K CB -1.122 31.414 32.500 0.059 0.000 1.333 350 K HN 0.478 nan 8.250 nan 0.000 0.468 351 R N -0.885 119.669 120.500 0.090 0.000 2.764 351 R HA 0.703 5.043 4.340 -0.001 0.000 0.270 351 R C -0.923 175.432 176.300 0.091 0.000 1.014 351 R CA -1.126 55.038 56.100 0.106 0.000 0.904 351 R CB 1.367 31.692 30.300 0.042 0.000 1.236 351 R HN 0.042 nan 8.270 nan 0.000 0.466 352 I N 0.941 121.573 120.570 0.103 0.000 2.466 352 I HA 0.450 4.619 4.170 -0.001 0.000 0.289 352 I C -0.128 175.907 176.117 -0.137 0.000 1.026 352 I CA -0.896 60.292 61.300 -0.187 0.000 1.078 352 I CB 2.384 40.153 38.000 -0.385 0.000 1.249 352 I HN 0.888 nan 8.210 nan 0.000 0.429 353 G N 5.203 113.723 108.800 -0.467 0.000 2.400 353 G HA2 0.734 4.694 3.960 -0.001 0.000 0.333 353 G HA3 0.734 4.694 3.960 -0.001 0.000 0.333 353 G C -1.300 173.085 174.900 -0.857 0.000 1.143 353 G CA -0.224 44.359 45.100 -0.863 0.000 0.914 353 G HN 0.312 nan 8.290 nan 0.000 0.480 354 F N 0.279 119.905 119.950 -0.540 0.000 2.546 354 F HA 0.792 5.319 4.527 -0.000 0.000 0.320 354 F C 0.429 176.044 175.800 -0.308 0.000 1.076 354 F CA -0.615 57.156 58.000 -0.382 0.000 0.928 354 F CB 2.785 41.577 39.000 -0.348 0.000 1.189 354 F HN 0.724 nan 8.300 nan 0.000 0.465 355 A N 0.957 123.801 122.820 0.040 0.000 2.604 355 A HA 0.664 4.983 4.320 -0.001 0.000 0.295 355 A C -1.519 176.259 177.584 0.323 0.000 1.067 355 A CA -0.814 51.284 52.037 0.102 0.000 0.683 355 A CB 0.902 19.815 19.000 -0.145 0.000 1.281 355 A HN 0.472 nan 8.150 nan 0.000 0.407 356 V N 1.758 121.850 119.914 0.296 0.000 2.617 356 V HA 0.222 4.341 4.120 -0.001 0.000 0.304 356 V C 1.251 177.413 176.094 0.114 0.000 1.040 356 V CA 0.719 63.114 62.300 0.159 0.000 1.149 356 V CB 1.175 32.995 31.823 -0.006 0.000 0.914 356 V HN 0.970 nan 8.190 nan 0.000 0.487 357 S N 4.092 119.783 115.700 -0.016 0.000 2.565 357 S HA 0.405 4.875 4.470 -0.001 0.000 0.276 357 S C 1.229 175.890 174.600 0.101 0.000 1.326 357 S CA -0.166 58.075 58.200 0.068 0.000 1.045 357 S CB 1.327 64.550 63.200 0.039 0.000 0.918 357 S HN 0.996 nan 8.310 nan 0.000 0.505 358 A N 3.016 125.874 122.820 0.064 0.000 2.216 358 A HA 0.012 4.332 4.320 -0.001 0.000 0.214 358 A C 1.740 179.330 177.584 0.011 0.000 1.160 358 A CA 1.051 53.111 52.037 0.038 0.000 0.725 358 A CB -1.097 17.881 19.000 -0.036 0.000 0.784 358 A HN 1.232 nan 8.150 nan 0.000 0.472 359 c N -0.845 117.766 118.600 0.018 0.000 2.994 359 c HA 0.398 4.968 4.570 -0.001 0.000 0.284 359 c C 0.706 174.748 174.090 -0.081 0.000 1.404 359 c CA -0.395 55.904 56.329 -0.050 0.000 1.775 359 c CB -1.833 40.654 42.510 -0.038 0.000 2.458 359 c HN 0.649 nan 8.230 nan 0.000 0.593 360 H N 1.051 119.993 119.070 -0.213 0.000 2.615 360 H HA 0.516 5.072 4.556 -0.001 0.000 0.363 360 H C -0.149 174.980 175.328 -0.331 0.000 1.148 360 H CA 0.152 56.049 56.048 -0.251 0.000 1.401 360 H CB 1.040 30.632 29.762 -0.283 0.000 1.461 360 H HN 0.401 nan 8.280 nan 0.000 0.588 361 V N 1.906 121.587 119.914 -0.388 0.000 2.498 361 V HA 0.391 4.510 4.120 -0.001 0.000 0.279 361 V C 0.005 175.883 176.094 -0.359 0.000 1.048 361 V CA -0.651 61.419 62.300 -0.382 0.000 0.967 361 V CB 0.021 31.723 31.823 -0.202 0.000 0.988 361 V HN 1.068 nan 8.190 nan 0.000 0.473 362 H N 0.928 119.759 119.070 -0.399 0.000 2.797 362 H HA 0.689 5.245 4.556 -0.001 0.000 0.372 362 H C -1.291 173.872 175.328 -0.274 0.000 1.168 362 H CA -1.263 54.602 56.048 -0.304 0.000 1.163 362 H CB 2.119 31.727 29.762 -0.256 0.000 1.778 362 H HN 0.559 nan 8.280 nan 0.000 0.551 363 D N 0.600 120.910 120.400 -0.150 0.000 2.354 363 D HA -0.025 4.615 4.640 -0.001 0.000 0.247 363 D C 0.991 177.087 176.300 -0.340 0.000 1.138 363 D CA -0.258 53.607 54.000 -0.225 0.000 0.958 363 D CB 1.376 42.109 40.800 -0.111 0.000 1.144 363 D HN 0.760 nan 8.370 nan 0.000 0.458 364 E N -0.143 119.736 120.200 -0.535 0.000 2.502 364 E HA 0.003 4.353 4.350 -0.001 0.000 0.194 364 E C 0.413 176.560 176.600 -0.754 0.000 1.062 364 E CA 0.885 56.850 56.400 -0.725 0.000 0.867 364 E CB 0.012 29.164 29.700 -0.913 0.000 0.888 364 E HN 0.370 nan 8.360 nan 0.000 0.510 365 F N -0.946 118.981 119.950 -0.040 0.000 2.531 365 F HA 0.406 4.933 4.527 -0.001 0.000 0.273 365 F C 0.810 176.607 175.800 -0.005 0.000 0.960 365 F CA -0.230 57.762 58.000 -0.014 0.000 1.207 365 F CB 0.026 39.030 39.000 0.008 0.000 1.012 365 F HN -0.278 nan 8.300 nan 0.000 0.738 366 R N 0.070 120.664 120.500 0.157 0.000 2.540 366 R HA 0.596 4.936 4.340 -0.001 0.000 0.287 366 R C -0.486 175.853 176.300 0.066 0.000 0.980 366 R CA -0.330 55.834 56.100 0.107 0.000 0.966 366 R CB 1.756 32.122 30.300 0.110 0.000 1.106 366 R HN -0.052 nan 8.270 nan 0.000 0.480 367 T N 0.322 114.930 114.554 0.089 0.000 2.921 367 T HA 0.543 4.893 4.350 -0.001 0.000 0.297 367 T C -0.466 174.303 174.700 0.115 0.000 1.013 367 T CA -0.529 61.650 62.100 0.132 0.000 0.990 367 T CB 1.330 70.282 68.868 0.139 0.000 1.023 367 T HN 0.683 nan 8.240 nan 0.000 0.447 368 A N 2.997 125.888 122.820 0.118 0.000 2.448 368 A HA 0.785 5.104 4.320 -0.001 0.000 0.239 368 A C 0.603 178.213 177.584 0.043 0.000 1.080 368 A CA 0.207 52.260 52.037 0.026 0.000 0.779 368 A CB -0.313 18.599 19.000 -0.147 0.000 1.026 368 A HN 1.756 nan 8.150 nan 0.000 0.499 369 A N -0.362 122.532 122.820 0.125 0.000 2.586 369 A HA 0.615 4.934 4.320 -0.001 0.000 0.290 369 A C -1.424 176.251 177.584 0.151 0.000 1.086 369 A CA -0.299 51.819 52.037 0.134 0.000 0.665 369 A CB 0.948 19.994 19.000 0.077 0.000 1.279 369 A HN 1.549 nan 8.150 nan 0.000 0.423 370 V N 2.230 122.194 119.914 0.083 0.000 2.462 370 V HA 0.539 4.659 4.120 -0.001 0.000 0.288 370 V C -0.534 175.489 176.094 -0.119 0.000 1.020 370 V CA -0.301 61.982 62.300 -0.028 0.000 0.857 370 V CB 1.083 32.934 31.823 0.048 0.000 1.013 370 V HN 0.997 nan 8.190 nan 0.000 0.431 371 E N 3.482 123.526 120.200 -0.260 0.000 2.416 371 E HA 0.933 5.283 4.350 -0.001 0.000 0.273 371 E C -0.258 175.979 176.600 -0.606 0.000 0.935 371 E CA -0.946 55.244 56.400 -0.350 0.000 0.784 371 E CB 3.347 32.999 29.700 -0.080 0.000 1.301 371 E HN 0.719 nan 8.360 nan 0.000 0.454 372 G N 0.629 108.938 108.800 -0.817 0.000 2.340 372 G HA2 0.414 4.374 3.960 -0.001 0.000 0.299 372 G HA3 0.414 4.374 3.960 -0.001 0.000 0.299 372 G C -2.987 171.607 174.900 -0.509 0.000 1.291 372 G CA -0.760 43.780 45.100 -0.933 0.000 0.841 372 G HN 0.533 nan 8.290 nan 0.000 0.500 373 P HA 0.765 nan 4.420 nan 0.000 0.280 373 P C -1.506 175.528 177.300 -0.444 0.000 1.272 373 P CA -0.390 62.602 63.100 -0.180 0.000 0.819 373 P CB 1.363 33.151 31.700 0.146 0.000 1.122 374 F N -1.537 118.443 119.950 0.050 0.000 2.588 374 F HA 0.324 4.850 4.527 -0.001 0.000 0.314 374 F C -0.114 175.729 175.800 0.071 0.000 1.069 374 F CA -0.987 57.055 58.000 0.071 0.000 0.931 374 F CB 2.026 41.109 39.000 0.138 0.000 1.260 374 F HN -0.088 nan 8.300 nan 0.000 0.465 375 V N 1.796 121.851 119.914 0.235 0.000 2.364 375 V HA 0.471 4.591 4.120 -0.001 0.000 0.272 375 V C -0.535 175.627 176.094 0.113 0.000 1.036 375 V CA -0.154 62.230 62.300 0.140 0.000 0.880 375 V CB 1.095 32.974 31.823 0.092 0.000 0.991 375 V HN 0.786 nan 8.190 nan 0.000 0.460 376 T N 6.712 121.321 114.554 0.092 0.000 2.949 376 T HA 0.541 4.890 4.350 -0.001 0.000 0.300 376 T C -0.398 174.325 174.700 0.039 0.000 0.988 376 T CA -0.405 61.721 62.100 0.044 0.000 0.993 376 T CB 0.957 69.845 68.868 0.034 0.000 0.984 376 T HN 0.300 nan 8.240 nan 0.000 0.442 377 L N 2.554 123.790 121.223 0.021 0.000 2.379 377 L HA 0.418 4.758 4.340 -0.001 0.000 0.269 377 L C 0.148 177.026 176.870 0.015 0.000 1.084 377 L CA -0.737 54.115 54.840 0.021 0.000 0.802 377 L CB 0.409 42.476 42.059 0.014 0.000 1.175 377 L HN 0.699 nan 8.230 nan 0.000 0.448 378 D N 1.807 122.218 120.400 0.018 0.000 2.689 378 D HA -0.226 4.414 4.640 -0.001 0.000 0.237 378 D C 1.048 177.360 176.300 0.019 0.000 1.148 378 D CA 0.716 54.725 54.000 0.015 0.000 0.656 378 D CB -0.660 40.143 40.800 0.005 0.000 1.050 378 D HN 0.627 nan 8.370 nan 0.000 0.426 379 M N -0.418 119.201 119.600 0.030 0.000 2.213 379 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 379 M C 2.049 178.375 176.300 0.043 0.000 1.062 379 M CA 1.226 56.549 55.300 0.038 0.000 1.105 379 M CB -0.077 32.554 32.600 0.050 0.000 1.385 379 M HN -0.014 nan 8.290 nan 0.000 0.417 380 E N 0.979 121.203 120.200 0.040 0.000 2.097 380 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 380 E C 1.438 178.059 176.600 0.036 0.000 1.000 380 E CA 1.458 57.882 56.400 0.040 0.000 0.804 380 E CB -0.690 29.028 29.700 0.029 0.000 0.740 380 E HN 0.516 nan 8.360 nan 0.000 0.454 381 D N 0.049 120.463 120.400 0.023 0.000 2.271 381 D HA -0.141 4.499 4.640 -0.001 0.000 0.207 381 D C 1.833 178.149 176.300 0.027 0.000 0.983 381 D CA 0.724 54.733 54.000 0.015 0.000 0.878 381 D CB -0.498 40.303 40.800 0.002 0.000 0.920 381 D HN 0.239 nan 8.370 nan 0.000 0.479 382 c N 0.575 119.200 118.600 0.041 0.000 2.448 382 c HA 0.156 4.726 4.570 -0.001 0.000 0.280 382 c C 1.695 175.847 174.090 0.103 0.000 1.398 382 c CA -0.073 56.292 56.329 0.060 0.000 1.774 382 c CB -1.198 41.356 42.510 0.073 0.000 1.888 382 c HN 0.268 nan 8.230 nan 0.000 0.519 383 G N -0.956 107.906 108.800 0.103 0.000 2.441 383 G HA2 0.336 4.296 3.960 -0.001 0.000 0.243 383 G HA3 0.336 4.296 3.960 -0.001 0.000 0.243 383 G C -0.837 174.167 174.900 0.172 0.000 1.281 383 G CA 0.036 45.222 45.100 0.143 0.000 0.854 383 G HN 0.439 nan 8.290 nan 0.000 0.560 384 Y N 2.452 122.816 120.300 0.107 0.000 2.310 384 Y HA 0.445 4.994 4.550 -0.001 0.000 0.326 384 Y C 0.284 176.243 175.900 0.099 0.000 1.151 384 Y CA -0.662 57.510 58.100 0.120 0.000 1.195 384 Y CB 0.966 39.545 38.460 0.200 0.000 1.210 384 Y HN 0.529 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.287 118.700 -0.688 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 385 N CA 0.000 52.760 53.050 -0.484 0.000 0.885 385 N CB 0.000 38.349 38.487 -0.230 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667