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 3ibg_1_A DATA FIRST_RESID 12 DATA SEQUENCE LMEPTLQSIL SQKTLRWIFV GGKGGVGKTT TSCSLAIQLA KVRKSVLLIS DATA SEQUENCE TDPAHNLSDA FGQKFGKEAR LVDGYSNLSA MEIDPNGSIQ DLLASXXXXX DATA SEQUENCE XXXXXXXXXX XXXQDLAFSI PGVDEAMSFA EVLKQVKSLS YEVIVFDTAP DATA SEQUENCE TGHTLRFLQF PTVLEKALAK LSQLSSQFXX XXXSILGARG GLPGGQNIDE DATA SEQUENCE LLQKMESLRE TISEVNTQFK NPDMTTFVCV CIAEFLSLYE TERMIQELTS DATA SEQUENCE YGIDTHAIVV NQLLFPXXXX GCEQCNARRK MQKKYLEQIE ELYEDFNVVR DATA SEQUENCE MPLLVEEVRG KEKLEKFSEM LVHPYVP 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.895 176.870 0.041 0.000 1.165 12 L CA 0.000 54.863 54.840 0.039 0.000 0.813 12 L CB 0.000 42.082 42.059 0.039 0.000 0.961 13 M N 2.364 121.999 119.600 0.057 0.000 2.073 13 M HA 0.220 4.700 4.480 -0.000 0.000 0.261 13 M C -0.696 175.647 176.300 0.071 0.000 0.928 13 M CA -0.591 54.747 55.300 0.065 0.000 1.006 13 M CB 1.698 34.352 32.600 0.089 0.000 1.893 13 M HN 0.525 nan 8.290 nan 0.000 0.440 14 E N 3.689 123.919 120.200 0.050 0.000 2.492 14 E HA -0.006 4.344 4.350 -0.000 0.000 0.266 14 E C -2.355 174.280 176.600 0.059 0.000 1.047 14 E CA -0.614 55.811 56.400 0.043 0.000 0.968 14 E CB 0.053 29.765 29.700 0.019 0.000 0.960 14 E HN 0.258 nan 8.360 nan 0.000 0.452 15 P HA 0.193 nan 4.420 nan 0.000 0.228 15 P C -1.167 176.164 177.300 0.050 0.000 1.748 15 P CA 0.009 63.149 63.100 0.067 0.000 0.909 15 P CB 0.034 31.777 31.700 0.071 0.000 1.882 16 T N 0.037 114.618 114.554 0.045 0.000 2.933 16 T HA 0.308 4.658 4.350 -0.000 0.000 0.305 16 T C 0.723 175.447 174.700 0.041 0.000 1.092 16 T CA -0.525 61.593 62.100 0.029 0.000 1.008 16 T CB 1.508 70.376 68.868 -0.000 0.000 1.102 16 T HN -0.050 nan 8.240 nan 0.000 0.469 17 L N 1.853 123.096 121.223 0.034 0.000 2.660 17 L HA 0.144 4.484 4.340 -0.000 0.000 0.238 17 L C 2.488 179.384 176.870 0.042 0.000 1.161 17 L CA 0.282 55.144 54.840 0.036 0.000 0.937 17 L CB -0.277 41.796 42.059 0.023 0.000 1.122 17 L HN 0.768 nan 8.230 nan 0.000 0.435 18 Q N 0.583 120.404 119.800 0.035 0.000 2.084 18 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 18 Q C 2.360 178.383 176.000 0.040 0.000 0.978 18 Q CA 2.118 57.938 55.803 0.028 0.000 0.844 18 Q CB 0.139 28.878 28.738 0.003 0.000 0.898 18 Q HN 0.625 nan 8.270 nan 0.000 0.426 19 S N 0.013 115.746 115.700 0.056 0.000 2.400 19 S HA -0.183 4.286 4.470 -0.000 0.000 0.232 19 S C 1.845 176.493 174.600 0.080 0.000 1.025 19 S CA 1.289 59.527 58.200 0.063 0.000 0.993 19 S CB -0.503 62.745 63.200 0.079 0.000 0.808 19 S HN 0.438 nan 8.310 nan 0.000 0.478 20 I N 1.197 121.828 120.570 0.101 0.000 2.277 20 I HA -0.044 4.126 4.170 -0.000 0.000 0.243 20 I C 2.209 178.357 176.117 0.052 0.000 1.094 20 I CA 0.951 62.307 61.300 0.093 0.000 1.393 20 I CB -0.340 37.702 38.000 0.070 0.000 1.078 20 I HN 0.254 nan 8.210 nan 0.000 0.417 21 L N -0.014 121.233 121.223 0.040 0.000 2.353 21 L HA -0.157 4.183 4.340 -0.000 0.000 0.220 21 L C 2.337 179.223 176.870 0.027 0.000 1.133 21 L CA 0.818 55.675 54.840 0.029 0.000 0.798 21 L CB -0.507 41.571 42.059 0.033 0.000 0.922 21 L HN 0.144 nan 8.230 nan 0.000 0.445 22 S N -1.560 114.158 115.700 0.030 0.000 2.478 22 S HA -0.001 4.469 4.470 -0.000 0.000 0.222 22 S C 0.803 175.416 174.600 0.021 0.000 1.008 22 S CA 0.258 58.472 58.200 0.023 0.000 0.928 22 S CB -0.008 63.205 63.200 0.021 0.000 0.781 22 S HN 0.419 nan 8.310 nan 0.000 0.518 23 Q N 1.479 121.296 119.800 0.027 0.000 2.324 23 Q HA 0.174 4.514 4.340 -0.000 0.000 0.257 23 Q C 0.225 176.236 176.000 0.018 0.000 1.080 23 Q CA 0.147 55.965 55.803 0.026 0.000 0.907 23 Q CB 0.473 29.235 28.738 0.040 0.000 1.274 23 Q HN 0.280 nan 8.270 nan 0.000 0.434 24 K N 0.642 121.049 120.400 0.012 0.000 2.444 24 K HA -0.022 4.298 4.320 -0.000 0.000 0.193 24 K C 1.511 178.114 176.600 0.004 0.000 1.024 24 K CA 0.733 57.023 56.287 0.005 0.000 1.077 24 K CB 0.427 32.929 32.500 0.003 0.000 0.833 24 K HN 0.582 nan 8.250 nan 0.000 0.517 25 T N -1.518 113.045 114.554 0.014 0.000 3.065 25 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 25 T C 0.794 175.511 174.700 0.029 0.000 1.099 25 T CA -0.223 61.889 62.100 0.022 0.000 1.063 25 T CB -0.039 68.847 68.868 0.031 0.000 0.948 25 T HN -0.032 nan 8.240 nan 0.000 0.506 26 L N 1.807 123.046 121.223 0.026 0.000 2.499 26 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 26 L C 1.628 178.485 176.870 -0.021 0.000 1.195 26 L CA -0.051 54.807 54.840 0.031 0.000 0.882 26 L CB 0.624 42.701 42.059 0.031 0.000 1.133 26 L HN 0.177 nan 8.230 nan 0.000 0.483 27 R N 1.882 122.365 120.500 -0.027 0.000 2.383 27 R HA 0.120 4.460 4.340 -0.000 0.000 0.205 27 R C -0.762 175.283 176.300 -0.426 0.000 0.875 27 R CA 0.036 56.003 56.100 -0.222 0.000 1.039 27 R CB 0.527 30.697 30.300 -0.216 0.000 1.267 27 R HN 0.480 nan 8.270 nan 0.000 0.635 28 W N 1.563 122.838 121.300 -0.041 0.000 2.411 28 W HA 0.505 5.165 4.660 -0.000 0.000 0.317 28 W C -0.757 175.587 176.519 -0.292 0.000 1.030 28 W CA -0.399 56.828 57.345 -0.196 0.000 1.239 28 W CB 1.049 30.375 29.460 -0.222 0.000 1.304 28 W HN -0.153 nan 8.180 nan 0.000 0.437 29 I N 4.776 125.269 120.570 -0.128 0.000 2.437 29 I HA 0.248 4.418 4.170 -0.000 0.000 0.279 29 I C -0.634 175.354 176.117 -0.215 0.000 1.028 29 I CA -0.874 60.344 61.300 -0.136 0.000 1.142 29 I CB 0.346 38.301 38.000 -0.076 0.000 1.266 29 I HN 0.146 nan 8.210 nan 0.000 0.461 30 F N 5.224 125.061 119.950 -0.189 0.000 2.459 30 F HA 0.303 4.830 4.527 -0.000 0.000 0.346 30 F C 0.498 175.929 175.800 -0.616 0.000 1.128 30 F CA -0.233 57.505 58.000 -0.436 0.000 1.268 30 F CB 0.945 39.453 39.000 -0.820 0.000 1.161 30 F HN 0.026 nan 8.300 nan 0.000 0.583 31 V N 2.232 121.981 119.914 -0.276 0.000 2.443 31 V HA 0.744 4.864 4.120 -0.000 0.000 0.293 31 V C 0.075 176.039 176.094 -0.218 0.000 1.021 31 V CA -0.667 61.468 62.300 -0.275 0.000 0.848 31 V CB 1.256 33.030 31.823 -0.083 0.000 0.998 31 V HN 0.926 nan 8.190 nan 0.000 0.424 32 G N 2.137 110.820 108.800 -0.195 0.000 2.563 32 G HA2 0.843 4.803 3.960 -0.000 0.000 0.302 32 G HA3 0.843 4.803 3.960 -0.000 0.000 0.302 32 G C -0.460 174.534 174.900 0.156 0.000 1.301 32 G CA -0.588 44.599 45.100 0.146 0.000 0.965 32 G HN 1.194 nan 8.290 nan 0.000 0.480 33 G N 0.133 108.993 108.800 0.099 0.000 2.405 33 G HA2 0.433 4.393 3.960 -0.000 0.000 0.312 33 G HA3 0.433 4.393 3.960 -0.000 0.000 0.312 33 G C -1.324 173.586 174.900 0.016 0.000 1.579 33 G CA -0.805 44.321 45.100 0.043 0.000 0.933 33 G HN 0.584 nan 8.290 nan 0.000 0.628 34 K N 0.843 121.238 120.400 -0.009 0.000 2.185 34 K HA 0.602 4.922 4.320 -0.000 0.000 0.269 34 K C 0.930 177.520 176.600 -0.017 0.000 0.987 34 K CA 0.308 56.586 56.287 -0.015 0.000 0.865 34 K CB 1.232 33.712 32.500 -0.033 0.000 1.090 34 K HN 1.799 nan 8.250 nan 0.000 0.450 35 G N 2.314 111.107 108.800 -0.011 0.000 2.167 35 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.194 35 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.194 35 G C 0.491 175.383 174.900 -0.013 0.000 1.027 35 G CA 0.030 45.123 45.100 -0.011 0.000 0.717 35 G HN 1.211 nan 8.290 nan 0.000 0.501 36 G N -1.831 106.962 108.800 -0.013 0.000 2.225 36 G HA2 0.012 3.972 3.960 -0.000 0.000 0.264 36 G HA3 0.012 3.972 3.960 -0.000 0.000 0.264 36 G C 1.331 176.218 174.900 -0.022 0.000 1.060 36 G CA 1.323 46.413 45.100 -0.018 0.000 0.833 36 G HN 2.230 nan 8.290 nan 0.000 0.498 37 V N -2.744 117.158 119.914 -0.020 0.000 3.649 37 V HA 0.613 4.733 4.120 -0.000 0.000 0.275 37 V C 1.640 177.726 176.094 -0.015 0.000 1.281 37 V CA 0.941 63.229 62.300 -0.019 0.000 1.143 37 V CB -0.053 31.758 31.823 -0.020 0.000 0.892 37 V HN 2.284 nan 8.190 nan 0.000 0.441 38 G N 0.782 109.565 108.800 -0.029 0.000 2.215 38 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.198 38 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.198 38 G C 0.641 175.522 174.900 -0.033 0.000 1.047 38 G CA 0.412 45.481 45.100 -0.051 0.000 0.747 38 G HN 0.529 nan 8.290 nan 0.000 0.495 39 K N -0.395 119.993 120.400 -0.020 0.000 1.984 39 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 39 K C 2.484 179.073 176.600 -0.018 0.000 1.046 39 K CA 1.943 58.228 56.287 -0.004 0.000 0.934 39 K CB -0.454 32.053 32.500 0.012 0.000 0.717 39 K HN 0.273 nan 8.250 nan 0.000 0.438 40 T N 0.832 115.369 114.554 -0.029 0.000 2.653 40 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 40 T C 1.828 176.473 174.700 -0.092 0.000 1.035 40 T CA 2.218 64.293 62.100 -0.041 0.000 1.154 40 T CB -0.486 68.359 68.868 -0.039 0.000 0.862 40 T HN 0.388 nan 8.240 nan 0.000 0.441 41 T N 1.465 115.929 114.554 -0.149 0.000 2.833 41 T HA -0.105 4.244 4.350 -0.000 0.000 0.269 41 T C 2.192 176.799 174.700 -0.153 0.000 1.054 41 T CA 1.633 63.579 62.100 -0.257 0.000 1.135 41 T CB -0.512 68.087 68.868 -0.448 0.000 0.869 41 T HN 0.468 nan 8.240 nan 0.000 0.466 42 T N 1.449 115.980 114.554 -0.037 0.000 2.812 42 T HA -0.044 4.306 4.350 -0.000 0.000 0.264 42 T C 2.427 177.147 174.700 0.033 0.000 1.042 42 T CA 1.176 63.320 62.100 0.074 0.000 1.140 42 T CB -0.327 68.590 68.868 0.081 0.000 0.870 42 T HN 0.307 nan 8.240 nan 0.000 0.445 43 S N 1.040 116.739 115.700 -0.003 0.000 2.359 43 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 43 S C 2.472 177.071 174.600 -0.002 0.000 1.035 43 S CA 1.209 59.405 58.200 -0.006 0.000 1.018 43 S CB -0.753 62.445 63.200 -0.003 0.000 0.876 43 S HN 0.593 nan 8.310 nan 0.000 0.448 44 C N 1.212 120.500 119.300 -0.021 0.000 2.446 44 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 44 C C 3.113 178.120 174.990 0.028 0.000 1.275 44 C CA 0.651 59.667 59.018 -0.002 0.000 1.727 44 C CB -1.427 26.136 27.740 -0.294 0.000 2.010 44 C HN 0.536 nan 8.230 nan 0.000 0.486 45 S N 0.840 116.557 115.700 0.027 0.000 2.368 45 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 45 S C 1.735 176.390 174.600 0.092 0.000 1.030 45 S CA 1.216 59.485 58.200 0.114 0.000 0.999 45 S CB -0.441 62.921 63.200 0.270 0.000 0.844 45 S HN 0.524 nan 8.310 nan 0.000 0.459 46 L N 1.806 123.066 121.223 0.063 0.000 2.141 46 L HA 0.090 4.430 4.340 -0.000 0.000 0.209 46 L C 2.229 179.104 176.870 0.008 0.000 1.094 46 L CA 1.669 56.529 54.840 0.034 0.000 0.763 46 L CB -1.140 40.927 42.059 0.014 0.000 0.908 46 L HN 0.231 nan 8.230 nan 0.000 0.437 47 A N -0.250 122.566 122.820 -0.005 0.000 1.873 47 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 47 A C 2.256 179.809 177.584 -0.052 0.000 1.186 47 A CA 1.813 53.822 52.037 -0.046 0.000 0.616 47 A CB -0.743 18.214 19.000 -0.071 0.000 0.823 47 A HN 0.462 nan 8.150 nan 0.000 0.442 48 I N -0.817 119.742 120.570 -0.019 0.000 2.208 48 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 48 I C 2.732 178.883 176.117 0.056 0.000 1.097 48 I CA 1.770 63.063 61.300 -0.011 0.000 1.363 48 I CB -0.275 37.785 38.000 0.101 0.000 1.051 48 I HN 0.339 nan 8.210 nan 0.000 0.413 49 Q N 0.848 120.684 119.800 0.061 0.000 2.224 49 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 49 Q C 2.080 178.106 176.000 0.042 0.000 0.970 49 Q CA 1.375 57.217 55.803 0.064 0.000 0.865 49 Q CB -0.137 28.639 28.738 0.064 0.000 0.922 49 Q HN 0.490 nan 8.270 nan 0.000 0.445 50 L N -0.834 120.399 121.223 0.016 0.000 2.109 50 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 50 L C 2.082 178.954 176.870 0.003 0.000 1.086 50 L CA 0.858 55.698 54.840 0.001 0.000 0.760 50 L CB -0.444 41.600 42.059 -0.025 0.000 0.910 50 L HN 0.233 nan 8.230 nan 0.000 0.437 51 A N -0.114 122.707 122.820 0.001 0.000 2.070 51 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 51 A C 2.190 179.805 177.584 0.053 0.000 1.159 51 A CA 1.356 53.404 52.037 0.019 0.000 0.656 51 A CB -0.297 18.710 19.000 0.013 0.000 0.800 51 A HN 0.350 nan 8.150 nan 0.000 0.453 52 K N -0.903 119.534 120.400 0.061 0.000 2.217 52 K HA 0.051 4.371 4.320 -0.000 0.000 0.202 52 K C 1.263 177.888 176.600 0.042 0.000 1.051 52 K CA 1.254 57.578 56.287 0.063 0.000 0.952 52 K CB 0.047 32.588 32.500 0.069 0.000 0.736 52 K HN 0.354 nan 8.250 nan 0.000 0.453 53 V N 0.381 120.315 119.914 0.032 0.000 3.484 53 V HA 0.070 4.190 4.120 -0.000 0.000 0.252 53 V C 0.440 176.542 176.094 0.013 0.000 1.282 53 V CA 0.137 62.452 62.300 0.023 0.000 1.104 53 V CB 0.300 32.137 31.823 0.024 0.000 0.868 53 V HN 0.120 nan 8.190 nan 0.000 0.457 54 R N 0.476 120.981 120.500 0.008 0.000 2.598 54 R HA 0.381 4.721 4.340 -0.000 0.000 0.279 54 R C 1.037 177.336 176.300 -0.000 0.000 0.984 54 R CA -0.546 55.552 56.100 -0.003 0.000 0.999 54 R CB 1.131 31.422 30.300 -0.014 0.000 1.114 54 R HN 0.061 nan 8.270 nan 0.000 0.493 55 K N 0.684 121.079 120.400 -0.008 0.000 2.032 55 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 55 K C -0.063 176.535 176.600 -0.004 0.000 1.048 55 K CA 1.602 57.882 56.287 -0.011 0.000 0.927 55 K CB 0.186 32.670 32.500 -0.026 0.000 0.712 55 K HN 0.690 nan 8.250 nan 0.000 0.441 56 S N -1.050 114.653 115.700 0.005 0.000 2.537 56 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 56 S C -1.052 173.596 174.600 0.079 0.000 1.142 56 S CA -1.207 57.024 58.200 0.052 0.000 0.870 56 S CB 2.389 65.608 63.200 0.031 0.000 1.112 56 S HN -0.106 nan 8.310 nan 0.000 0.466 57 V N 2.399 122.356 119.914 0.071 0.000 2.577 57 V HA 0.618 4.738 4.120 -0.000 0.000 0.303 57 V C -1.057 174.916 176.094 -0.202 0.000 1.042 57 V CA -0.632 61.635 62.300 -0.055 0.000 0.872 57 V CB 1.508 33.273 31.823 -0.096 0.000 0.998 57 V HN 0.912 nan 8.190 nan 0.000 0.423 58 L N 5.526 126.515 121.223 -0.390 0.000 2.307 58 L HA 0.696 5.036 4.340 -0.000 0.000 0.284 58 L C -0.859 175.742 176.870 -0.448 0.000 1.023 58 L CA -0.417 54.016 54.840 -0.678 0.000 0.810 58 L CB 1.480 42.913 42.059 -1.043 0.000 1.231 58 L HN 0.631 nan 8.230 nan 0.000 0.423 59 L N 7.166 128.129 121.223 -0.432 0.000 2.313 59 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 59 L C -0.391 176.265 176.870 -0.357 0.000 1.028 59 L CA -0.224 54.413 54.840 -0.339 0.000 0.871 59 L CB 0.519 42.392 42.059 -0.311 0.000 1.242 59 L HN 0.609 nan 8.230 nan 0.000 0.434 60 I N 0.573 120.934 120.570 -0.348 0.000 2.488 60 I HA 0.685 4.855 4.170 -0.000 0.000 0.299 60 I C -0.315 175.611 176.117 -0.319 0.000 0.984 60 I CA -0.308 60.776 61.300 -0.360 0.000 1.250 60 I CB 1.923 39.664 38.000 -0.432 0.000 1.389 60 I HN 0.564 nan 8.210 nan 0.000 0.488 61 S N 3.087 118.679 115.700 -0.181 0.000 2.647 61 S HA 0.377 4.847 4.470 -0.000 0.000 0.300 61 S C 0.305 174.973 174.600 0.112 0.000 1.129 61 S CA -0.482 57.707 58.200 -0.018 0.000 1.029 61 S CB 1.564 64.791 63.200 0.045 0.000 1.007 61 S HN 0.784 nan 8.310 nan 0.000 0.484 62 T N 2.550 117.230 114.554 0.210 0.000 3.081 62 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 62 T C 0.221 175.055 174.700 0.224 0.000 1.100 62 T CA 0.144 62.426 62.100 0.304 0.000 1.038 62 T CB -0.225 68.946 68.868 0.506 0.000 0.962 62 T HN 0.658 nan 8.240 nan 0.000 0.516 63 D N 2.660 123.171 120.400 0.184 0.000 2.412 63 D HA 0.029 4.669 4.640 -0.000 0.000 0.257 63 D C -1.252 175.020 176.300 -0.046 0.000 1.217 63 D CA -2.036 52.020 54.000 0.093 0.000 0.897 63 D CB 1.445 42.300 40.800 0.093 0.000 1.132 63 D HN 0.113 nan 8.370 nan 0.000 0.493 64 P HA -0.122 nan 4.420 nan 0.000 0.222 64 P C 0.795 177.795 177.300 -0.501 0.000 1.147 64 P CA 0.689 63.588 63.100 -0.335 0.000 0.790 64 P CB 0.216 31.835 31.700 -0.136 0.000 0.780 65 A N -0.819 121.850 122.820 -0.252 0.000 2.119 65 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 65 A C 0.591 178.139 177.584 -0.059 0.000 1.152 65 A CA 0.361 52.316 52.037 -0.136 0.000 0.708 65 A CB -1.673 17.302 19.000 -0.041 0.000 0.805 65 A HN 0.304 nan 8.150 nan 0.000 0.460 66 H N -0.865 118.242 119.070 0.061 0.000 2.604 66 H HA -0.146 4.410 4.556 -0.000 0.000 0.321 66 H C 0.500 175.878 175.328 0.083 0.000 1.132 66 H CA 0.141 56.235 56.048 0.078 0.000 1.129 66 H CB -1.326 28.487 29.762 0.085 0.000 1.526 66 H HN 0.451 nan 8.280 nan 0.000 0.415 67 N N 0.244 119.032 118.700 0.147 0.000 2.550 67 N HA -0.045 4.695 4.740 -0.000 0.000 0.186 67 N C 1.643 177.230 175.510 0.127 0.000 1.110 67 N CA 0.215 53.325 53.050 0.100 0.000 0.912 67 N CB 0.100 38.612 38.487 0.041 0.000 0.968 67 N HN 0.396 nan 8.380 nan 0.000 0.448 68 L N -0.100 121.233 121.223 0.182 0.000 2.191 68 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 68 L C 1.942 179.093 176.870 0.467 0.000 1.103 68 L CA 1.293 56.273 54.840 0.233 0.000 0.769 68 L CB -0.552 41.587 42.059 0.133 0.000 0.908 68 L HN 0.043 nan 8.230 nan 0.000 0.438 69 S N -0.821 115.121 115.700 0.402 0.000 2.341 69 S HA -0.105 4.365 4.470 -0.000 0.000 0.216 69 S C 1.470 176.179 174.600 0.183 0.000 1.034 69 S CA 0.934 59.323 58.200 0.314 0.000 0.964 69 S CB -0.248 63.047 63.200 0.159 0.000 0.882 69 S HN 0.474 nan 8.310 nan 0.000 0.469 70 D N 2.167 122.639 120.400 0.119 0.000 2.228 70 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 70 D C 1.896 178.216 176.300 0.033 0.000 0.988 70 D CA 1.184 55.219 54.000 0.059 0.000 0.864 70 D CB -0.264 40.559 40.800 0.039 0.000 0.928 70 D HN 0.403 nan 8.370 nan 0.000 0.469 71 A N 0.240 123.080 122.820 0.033 0.000 1.872 71 A HA -0.072 4.247 4.320 -0.000 0.000 0.214 71 A C 1.744 179.240 177.584 -0.146 0.000 1.187 71 A CA 0.723 52.696 52.037 -0.107 0.000 0.614 71 A CB -0.622 18.259 19.000 -0.199 0.000 0.826 71 A HN 0.121 nan 8.150 nan 0.000 0.442 72 F N -0.140 119.883 119.950 0.122 0.000 2.765 72 F HA 0.326 4.853 4.527 -0.000 0.000 0.302 72 F C 1.703 177.540 175.800 0.061 0.000 1.111 72 F CA 0.273 58.354 58.000 0.135 0.000 1.359 72 F CB -0.135 39.030 39.000 0.276 0.000 1.097 72 F HN 0.331 nan 8.300 nan 0.000 0.577 73 G N 1.734 110.630 108.800 0.160 0.000 2.350 73 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.298 73 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.298 73 G C -0.107 174.796 174.900 0.005 0.000 1.037 73 G CA 0.615 45.754 45.100 0.065 0.000 1.074 73 G HN 0.476 nan 8.290 nan 0.000 0.511 74 Q N -1.009 118.735 119.800 -0.092 0.000 2.403 74 Q HA 0.381 4.721 4.340 -0.000 0.000 0.267 74 Q C -0.818 174.812 176.000 -0.617 0.000 0.991 74 Q CA -0.966 54.642 55.803 -0.324 0.000 0.906 74 Q CB 1.104 29.619 28.738 -0.373 0.000 1.422 74 Q HN 0.240 nan 8.270 nan 0.000 0.400 75 K N 3.343 123.460 120.400 -0.471 0.000 2.349 75 K HA 0.322 4.642 4.320 -0.000 0.000 0.288 75 K C -1.324 174.972 176.600 -0.507 0.000 1.058 75 K CA 0.031 56.094 56.287 -0.374 0.000 0.953 75 K CB 0.341 32.736 32.500 -0.175 0.000 0.997 75 K HN 0.318 nan 8.250 nan 0.000 0.477 76 F N 1.161 121.088 119.950 -0.037 0.000 2.507 76 F HA 0.527 5.054 4.527 -0.000 0.000 0.327 76 F C 1.005 176.742 175.800 -0.104 0.000 1.068 76 F CA -0.481 57.478 58.000 -0.069 0.000 0.965 76 F CB 1.978 40.934 39.000 -0.072 0.000 1.192 76 F HN 0.611 nan 8.300 nan 0.000 0.476 77 G N 0.691 109.551 108.800 0.100 0.000 3.257 77 G HA2 0.293 4.253 3.960 -0.000 0.000 0.205 77 G HA3 0.293 4.253 3.960 -0.000 0.000 0.205 77 G C -0.106 174.777 174.900 -0.028 0.000 1.234 77 G CA -0.652 44.445 45.100 -0.005 0.000 0.918 77 G HN 0.542 nan 8.290 nan 0.000 0.602 78 K N -0.163 120.218 120.400 -0.031 0.000 2.459 78 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 78 K C 0.044 176.628 176.600 -0.027 0.000 1.030 78 K CA 0.411 56.679 56.287 -0.032 0.000 1.026 78 K CB 0.156 32.645 32.500 -0.017 0.000 0.809 78 K HN 0.242 nan 8.250 nan 0.000 0.504 79 E N 0.960 121.152 120.200 -0.013 0.000 2.200 79 E HA 0.156 4.506 4.350 -0.000 0.000 0.283 79 E C -0.935 175.663 176.600 -0.003 0.000 1.015 79 E CA -0.307 56.090 56.400 -0.006 0.000 0.819 79 E CB 1.581 31.284 29.700 0.004 0.000 1.081 79 E HN 0.216 nan 8.360 nan 0.000 0.397 80 A N 5.328 128.138 122.820 -0.018 0.000 2.505 80 A HA 0.090 4.410 4.320 -0.000 0.000 0.271 80 A C 0.382 177.977 177.584 0.019 0.000 1.112 80 A CA 0.161 52.175 52.037 -0.039 0.000 0.781 80 A CB -0.022 18.944 19.000 -0.057 0.000 1.059 80 A HN 0.465 nan 8.150 nan 0.000 0.508 81 R N 1.564 122.093 120.500 0.047 0.000 2.691 81 R HA 0.638 4.978 4.340 -0.000 0.000 0.259 81 R C -1.089 175.257 176.300 0.077 0.000 1.048 81 R CA -1.048 55.108 56.100 0.092 0.000 1.086 81 R CB 0.782 31.178 30.300 0.161 0.000 1.166 81 R HN 0.521 nan 8.270 nan 0.000 0.526 82 L N 1.424 122.694 121.223 0.078 0.000 2.276 82 L HA 0.196 4.536 4.340 -0.000 0.000 0.286 82 L C -0.613 176.303 176.870 0.077 0.000 1.061 82 L CA -0.407 54.468 54.840 0.058 0.000 0.807 82 L CB 1.740 43.833 42.059 0.056 0.000 1.177 82 L HN 0.325 nan 8.230 nan 0.000 0.429 83 V N 5.546 125.466 119.914 0.011 0.000 2.599 83 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 83 V C 1.136 177.296 176.094 0.111 0.000 1.034 83 V CA -0.117 62.169 62.300 -0.025 0.000 1.115 83 V CB 0.369 31.922 31.823 -0.450 0.000 0.934 83 V HN 0.772 nan 8.190 nan 0.000 0.485 84 D N 4.934 125.389 120.400 0.092 0.000 2.127 84 D HA -0.154 4.486 4.640 -0.000 0.000 0.190 84 D C 1.999 178.339 176.300 0.066 0.000 1.000 84 D CA 2.097 56.141 54.000 0.073 0.000 0.839 84 D CB -0.258 40.569 40.800 0.044 0.000 0.955 84 D HN 0.795 nan 8.370 nan 0.000 0.446 85 G N -1.561 107.275 108.800 0.060 0.000 3.279 85 G HA2 0.135 4.095 3.960 -0.000 0.000 0.230 85 G HA3 0.135 4.095 3.960 -0.000 0.000 0.230 85 G C -0.287 174.281 174.900 -0.554 0.000 1.230 85 G CA 0.070 45.024 45.100 -0.243 0.000 0.891 85 G HN 0.208 nan 8.290 nan 0.000 0.518 86 Y N -1.678 118.616 120.300 -0.010 0.000 2.665 86 Y HA 0.446 4.996 4.550 -0.000 0.000 0.336 86 Y C 1.133 177.026 175.900 -0.011 0.000 1.085 86 Y CA -0.563 57.530 58.100 -0.011 0.000 1.096 86 Y CB 1.868 40.312 38.460 -0.027 0.000 1.301 86 Y HN 0.022 nan 8.280 nan 0.000 0.493 87 S N -1.256 114.543 115.700 0.165 0.000 2.593 87 S HA 0.032 4.502 4.470 -0.000 0.000 0.235 87 S C 0.367 175.013 174.600 0.076 0.000 1.059 87 S CA 0.259 58.510 58.200 0.084 0.000 0.953 87 S CB 0.022 63.251 63.200 0.048 0.000 0.897 87 S HN 0.762 nan 8.310 nan 0.000 0.507 88 N N 0.884 119.640 118.700 0.095 0.000 2.170 88 N HA 0.278 5.018 4.740 -0.000 0.000 0.222 88 N C -0.483 175.064 175.510 0.061 0.000 1.218 88 N CA -0.324 52.769 53.050 0.071 0.000 0.889 88 N CB 0.243 38.761 38.487 0.051 0.000 1.083 88 N HN 0.414 nan 8.380 nan 0.000 0.520 89 L N 1.194 122.428 121.223 0.019 0.000 2.305 89 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 89 L C -0.873 175.907 176.870 -0.149 0.000 1.013 89 L CA -0.136 54.628 54.840 -0.126 0.000 0.819 89 L CB 1.686 43.541 42.059 -0.339 0.000 1.227 89 L HN 0.007 nan 8.230 nan 0.000 0.417 90 S N 3.294 118.866 115.700 -0.214 0.000 2.570 90 S HA 0.969 5.439 4.470 -0.000 0.000 0.286 90 S C -0.973 173.369 174.600 -0.430 0.000 1.099 90 S CA -0.467 57.585 58.200 -0.248 0.000 0.913 90 S CB 1.882 64.999 63.200 -0.139 0.000 1.085 90 S HN 0.904 nan 8.310 nan 0.000 0.480 91 A N 2.491 125.025 122.820 -0.476 0.000 2.414 91 A HA 0.883 5.203 4.320 -0.000 0.000 0.306 91 A C -0.694 176.587 177.584 -0.505 0.000 1.054 91 A CA -0.862 50.768 52.037 -0.678 0.000 0.724 91 A CB 1.062 19.299 19.000 -1.272 0.000 1.267 91 A HN 0.912 nan 8.150 nan 0.000 0.418 92 M N 0.262 119.626 119.600 -0.393 0.000 2.593 92 M HA 0.791 5.271 4.480 -0.000 0.000 0.290 92 M C -1.227 174.959 176.300 -0.191 0.000 1.244 92 M CA -0.367 54.799 55.300 -0.223 0.000 0.857 92 M CB 2.176 34.672 32.600 -0.175 0.000 1.738 92 M HN 0.471 nan 8.290 nan 0.000 0.461 93 E N 2.706 122.833 120.200 -0.122 0.000 2.145 93 E HA 0.450 4.800 4.350 -0.000 0.000 0.262 93 E C -0.951 175.621 176.600 -0.048 0.000 0.883 93 E CA -0.675 55.661 56.400 -0.107 0.000 0.748 93 E CB 1.732 31.267 29.700 -0.276 0.000 1.140 93 E HN 0.552 nan 8.360 nan 0.000 0.417 94 I N 2.473 123.067 120.570 0.040 0.000 2.556 94 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 94 I C 0.222 176.451 176.117 0.186 0.000 1.114 94 I CA 0.014 61.380 61.300 0.110 0.000 1.418 94 I CB 0.152 38.269 38.000 0.194 0.000 1.394 94 I HN 0.377 nan 8.210 nan 0.000 0.552 95 D N 8.396 128.887 120.400 0.151 0.000 2.210 95 D HA 0.263 4.903 4.640 -0.000 0.000 0.249 95 D C -1.460 174.941 176.300 0.168 0.000 1.078 95 D CA -1.452 52.647 54.000 0.165 0.000 0.875 95 D CB 1.870 42.736 40.800 0.111 0.000 1.175 95 D HN 0.283 nan 8.370 nan 0.000 0.440 96 P HA -0.055 nan 4.420 nan 0.000 0.215 96 P C -0.474 176.890 177.300 0.107 0.000 1.157 96 P CA 0.605 63.797 63.100 0.154 0.000 0.859 96 P CB 0.185 31.952 31.700 0.111 0.000 0.786 97 N N -2.259 116.484 118.700 0.072 0.000 2.783 97 N HA -0.110 4.630 4.740 -0.000 0.000 0.247 97 N C 0.195 175.722 175.510 0.028 0.000 1.089 97 N CA -0.037 53.039 53.050 0.044 0.000 0.690 97 N CB -1.492 37.020 38.487 0.041 0.000 0.991 97 N HN 0.225 nan 8.380 nan 0.000 0.552 98 G N 0.219 109.035 108.800 0.026 0.000 2.406 98 G HA2 0.426 4.385 3.960 -0.000 0.000 0.251 98 G HA3 0.426 4.385 3.960 -0.000 0.000 0.251 98 G C 0.415 175.322 174.900 0.012 0.000 1.271 98 G CA 0.148 45.260 45.100 0.019 0.000 0.859 98 G HN 0.308 nan 8.290 nan 0.000 0.540 99 S N 1.684 117.393 115.700 0.014 0.000 2.713 99 S HA 0.387 4.857 4.470 -0.000 0.000 0.283 99 S C 1.497 176.107 174.600 0.016 0.000 1.161 99 S CA -0.909 57.298 58.200 0.012 0.000 0.999 99 S CB 1.489 64.695 63.200 0.011 0.000 1.039 99 S HN 0.414 nan 8.310 nan 0.000 0.548 100 I N 0.674 121.252 120.570 0.014 0.000 2.226 100 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 100 I C 2.843 178.975 176.117 0.026 0.000 1.100 100 I CA 1.130 62.441 61.300 0.018 0.000 1.374 100 I CB -0.448 37.561 38.000 0.015 0.000 1.057 100 I HN 0.627 nan 8.210 nan 0.000 0.413 101 Q N 0.748 120.562 119.800 0.022 0.000 2.030 101 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 101 Q C 1.890 177.910 176.000 0.034 0.000 0.986 101 Q CA 1.939 57.758 55.803 0.025 0.000 0.843 101 Q CB -0.498 28.251 28.738 0.019 0.000 0.904 101 Q HN 0.464 nan 8.270 nan 0.000 0.420 102 D N 0.327 120.748 120.400 0.034 0.000 2.157 102 D HA -0.187 4.453 4.640 -0.000 0.000 0.191 102 D C 1.899 178.240 176.300 0.068 0.000 1.004 102 D CA 0.875 54.903 54.000 0.046 0.000 0.854 102 D CB -0.276 40.548 40.800 0.041 0.000 0.936 102 D HN 0.087 nan 8.370 nan 0.000 0.446 103 L N 0.326 121.591 121.223 0.070 0.000 2.027 103 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 103 L C 2.193 179.129 176.870 0.109 0.000 1.074 103 L CA 1.356 56.262 54.840 0.111 0.000 0.745 103 L CB -0.608 41.499 42.059 0.080 0.000 0.898 103 L HN 0.102 nan 8.230 nan 0.000 0.433 104 L N -0.719 120.547 121.223 0.072 0.000 2.187 104 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 104 L C 2.433 179.333 176.870 0.049 0.000 1.100 104 L CA 1.027 55.902 54.840 0.057 0.000 0.765 104 L CB -0.785 41.298 42.059 0.041 0.000 0.904 104 L HN 0.374 nan 8.230 nan 0.000 0.437 105 A N -0.531 122.319 122.820 0.050 0.000 2.119 105 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 105 A C 1.608 179.214 177.584 0.036 0.000 1.152 105 A CA 0.746 52.806 52.037 0.040 0.000 0.708 105 A CB -0.298 18.725 19.000 0.039 0.000 0.805 105 A HN 0.469 nan 8.150 nan 0.000 0.460 126 D N 0.364 120.781 120.400 0.028 0.000 2.354 126 D HA 0.066 4.706 4.640 -0.000 0.000 0.209 126 D C 1.148 177.499 176.300 0.085 0.000 1.015 126 D CA 0.285 54.335 54.000 0.084 0.000 0.867 126 D CB 0.118 40.969 40.800 0.085 0.000 0.933 126 D HN 0.091 nan 8.370 nan 0.000 0.520 127 L N 0.557 121.791 121.223 0.019 0.000 2.747 127 L HA 0.354 4.694 4.340 -0.000 0.000 0.248 127 L C 1.706 178.561 176.870 -0.025 0.000 1.191 127 L CA -0.043 54.804 54.840 0.013 0.000 1.003 127 L CB -0.936 41.113 42.059 -0.016 0.000 1.235 127 L HN 0.183 nan 8.230 nan 0.000 0.426 128 A N -1.804 120.958 122.820 -0.096 0.000 2.115 128 A HA 0.141 4.461 4.320 -0.000 0.000 0.211 128 A C 1.193 178.528 177.584 -0.416 0.000 1.169 128 A CA 0.349 52.204 52.037 -0.303 0.000 0.787 128 A CB -0.174 18.537 19.000 -0.482 0.000 0.858 128 A HN 0.280 nan 8.150 nan 0.000 0.474 129 F N 0.423 120.412 119.950 0.065 0.000 2.850 129 F HA 0.170 4.697 4.527 -0.000 0.000 0.306 129 F C 1.857 177.697 175.800 0.067 0.000 1.162 129 F CA 0.288 58.313 58.000 0.043 0.000 1.327 129 F CB 0.305 39.309 39.000 0.008 0.000 0.953 129 F HN 0.223 nan 8.300 nan 0.000 0.507 130 S N -0.667 115.160 115.700 0.212 0.000 2.501 130 S HA 0.162 4.632 4.470 -0.000 0.000 0.220 130 S C 0.613 175.291 174.600 0.130 0.000 0.997 130 S CA 0.116 58.451 58.200 0.225 0.000 0.919 130 S CB -0.025 63.259 63.200 0.141 0.000 0.778 130 S HN 0.055 nan 8.310 nan 0.000 0.523 131 I N 3.495 124.123 120.570 0.097 0.000 2.331 131 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 131 I C -2.633 173.550 176.117 0.109 0.000 0.998 131 I CA -2.625 58.725 61.300 0.084 0.000 1.267 131 I CB 0.268 38.306 38.000 0.063 0.000 1.386 131 I HN 0.022 nan 8.210 nan 0.000 0.476 132 P HA 0.258 nan 4.420 nan 0.000 0.274 132 P C 0.268 177.662 177.300 0.158 0.000 1.237 132 P CA -0.193 63.028 63.100 0.201 0.000 0.793 132 P CB 0.709 32.671 31.700 0.436 0.000 0.977 133 G N -0.127 108.745 108.800 0.119 0.000 2.528 133 G HA2 0.271 4.231 3.960 -0.000 0.000 0.289 133 G HA3 0.271 4.231 3.960 -0.000 0.000 0.289 133 G C 1.004 175.931 174.900 0.046 0.000 1.192 133 G CA -0.649 44.496 45.100 0.074 0.000 0.921 133 G HN 0.290 nan 8.290 nan 0.000 0.512 134 V N 0.380 120.312 119.914 0.030 0.000 2.515 134 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 134 V C 2.351 178.428 176.094 -0.029 0.000 1.058 134 V CA 1.944 64.248 62.300 0.006 0.000 1.064 134 V CB -0.336 31.494 31.823 0.013 0.000 0.675 134 V HN 0.623 nan 8.190 nan 0.000 0.461 135 D N -0.418 119.971 120.400 -0.019 0.000 2.144 135 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 135 D C 2.161 178.427 176.300 -0.056 0.000 0.978 135 D CA 1.296 55.279 54.000 -0.028 0.000 0.833 135 D CB 0.064 40.859 40.800 -0.008 0.000 0.961 135 D HN 0.609 nan 8.370 nan 0.000 0.470 136 E N 0.665 120.826 120.200 -0.064 0.000 2.046 136 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 136 E C 2.037 178.412 176.600 -0.375 0.000 0.982 136 E CA 0.879 57.214 56.400 -0.109 0.000 0.800 136 E CB 0.056 29.751 29.700 -0.008 0.000 0.756 136 E HN 0.101 nan 8.360 nan 0.000 0.449 137 A N 1.170 123.670 122.820 -0.533 0.000 1.892 137 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 137 A C 2.256 179.586 177.584 -0.424 0.000 1.188 137 A CA 1.968 53.453 52.037 -0.919 0.000 0.631 137 A CB -0.668 18.131 19.000 -0.336 0.000 0.822 137 A HN 0.361 nan 8.150 nan 0.000 0.447 138 M N -0.798 118.685 119.600 -0.196 0.000 2.108 138 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 138 M C 2.579 178.834 176.300 -0.075 0.000 1.066 138 M CA 1.883 57.126 55.300 -0.095 0.000 1.107 138 M CB -0.241 32.326 32.600 -0.056 0.000 1.356 138 M HN 0.580 nan 8.290 nan 0.000 0.406 139 S N -0.077 115.578 115.700 -0.075 0.000 2.359 139 S HA -0.198 4.271 4.470 -0.000 0.000 0.224 139 S C 1.758 176.365 174.600 0.011 0.000 1.035 139 S CA 1.369 59.555 58.200 -0.023 0.000 1.018 139 S CB -0.433 62.768 63.200 0.002 0.000 0.876 139 S HN 0.488 nan 8.310 nan 0.000 0.448 140 F N 2.325 122.185 119.950 -0.150 0.000 2.134 140 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 140 F C 2.359 178.151 175.800 -0.013 0.000 1.097 140 F CA 1.137 59.108 58.000 -0.048 0.000 1.264 140 F CB -0.882 38.100 39.000 -0.029 0.000 1.001 140 F HN 0.293 nan 8.300 nan 0.000 0.479 141 A N -0.035 122.795 122.820 0.016 0.000 1.940 141 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 141 A C 2.176 179.711 177.584 -0.082 0.000 1.176 141 A CA 1.811 53.833 52.037 -0.025 0.000 0.631 141 A CB -0.719 18.284 19.000 0.006 0.000 0.814 141 A HN 0.425 nan 8.150 nan 0.000 0.446 142 E N -0.192 119.965 120.200 -0.072 0.000 2.110 142 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 142 E C 2.184 178.728 176.600 -0.094 0.000 0.988 142 E CA 1.319 57.680 56.400 -0.065 0.000 0.804 142 E CB -0.395 29.279 29.700 -0.043 0.000 0.745 142 E HN 0.442 nan 8.360 nan 0.000 0.458 143 V N 1.454 121.275 119.914 -0.155 0.000 2.379 143 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 143 V C 2.552 178.520 176.094 -0.209 0.000 1.044 143 V CA 1.097 63.284 62.300 -0.188 0.000 1.036 143 V CB -0.493 31.180 31.823 -0.250 0.000 0.664 143 V HN 0.187 nan 8.190 nan 0.000 0.453 144 L N -0.286 120.754 121.223 -0.305 0.000 2.079 144 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 144 L C 2.620 179.462 176.870 -0.048 0.000 1.081 144 L CA 1.823 56.564 54.840 -0.165 0.000 0.752 144 L CB -0.554 41.396 42.059 -0.182 0.000 0.896 144 L HN 0.308 nan 8.230 nan 0.000 0.433 145 K N -0.324 120.040 120.400 -0.060 0.000 2.009 145 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 145 K C 2.187 178.776 176.600 -0.020 0.000 1.049 145 K CA 1.686 57.957 56.287 -0.027 0.000 0.929 145 K CB -0.082 32.400 32.500 -0.031 0.000 0.714 145 K HN 0.309 nan 8.250 nan 0.000 0.440 146 Q N -0.019 119.760 119.800 -0.034 0.000 2.014 146 Q HA -0.207 4.133 4.340 -0.000 0.000 0.207 146 Q C 2.081 178.079 176.000 -0.004 0.000 0.993 146 Q CA 2.103 57.893 55.803 -0.022 0.000 0.850 146 Q CB -0.191 28.526 28.738 -0.034 0.000 0.916 146 Q HN 0.163 nan 8.270 nan 0.000 0.417 147 V N 1.182 121.091 119.914 -0.008 0.000 2.392 147 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 147 V C 2.222 178.341 176.094 0.042 0.000 1.059 147 V CA 1.851 64.162 62.300 0.019 0.000 1.051 147 V CB -0.518 31.305 31.823 0.001 0.000 0.658 147 V HN 0.330 nan 8.190 nan 0.000 0.455 148 K N -0.314 120.109 120.400 0.037 0.000 2.211 148 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 148 K C 2.347 178.952 176.600 0.009 0.000 1.050 148 K CA 1.364 57.670 56.287 0.033 0.000 0.945 148 K CB -0.075 32.453 32.500 0.047 0.000 0.732 148 K HN 0.449 nan 8.250 nan 0.000 0.451 149 S N 1.217 116.920 115.700 0.004 0.000 2.383 149 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 149 S C 1.712 176.295 174.600 -0.028 0.000 1.026 149 S CA 0.770 58.963 58.200 -0.011 0.000 0.981 149 S CB -0.071 63.123 63.200 -0.011 0.000 0.818 149 S HN 0.268 nan 8.310 nan 0.000 0.472 150 L N 1.232 122.449 121.223 -0.010 0.000 2.275 150 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 150 L C 0.629 177.390 176.870 -0.181 0.000 1.119 150 L CA 0.291 55.093 54.840 -0.062 0.000 0.790 150 L CB -0.603 41.515 42.059 0.098 0.000 0.919 150 L HN 0.138 nan 8.230 nan 0.000 0.443 151 S N -0.833 114.810 115.700 -0.096 0.000 3.572 151 S HA -0.207 4.263 4.470 -0.000 0.000 0.394 151 S C -0.231 174.246 174.600 -0.205 0.000 0.923 151 S CA 0.190 58.317 58.200 -0.121 0.000 1.291 151 S CB -1.527 61.599 63.200 -0.122 0.000 0.914 151 S HN 0.250 nan 8.310 nan 0.000 0.545 152 Y N 0.554 120.778 120.300 -0.127 0.000 2.319 152 Y HA 0.285 4.835 4.550 -0.000 0.000 0.328 152 Y C 1.570 177.370 175.900 -0.167 0.000 1.133 152 Y CA -0.154 57.858 58.100 -0.146 0.000 1.265 152 Y CB 0.614 38.968 38.460 -0.177 0.000 1.218 152 Y HN 0.411 nan 8.280 nan 0.000 0.508 153 E N 1.676 121.879 120.200 0.004 0.000 2.031 153 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 153 E C -0.488 176.052 176.600 -0.100 0.000 0.994 153 E CA 1.139 57.507 56.400 -0.052 0.000 0.800 153 E CB 0.200 29.877 29.700 -0.038 0.000 0.752 153 E HN 0.341 nan 8.360 nan 0.000 0.447 154 V N -0.176 119.671 119.914 -0.111 0.000 3.007 154 V HA 0.443 4.563 4.120 -0.000 0.000 0.311 154 V C -1.329 174.609 176.094 -0.259 0.000 1.120 154 V CA -0.897 61.284 62.300 -0.198 0.000 0.980 154 V CB 1.870 33.613 31.823 -0.133 0.000 1.033 154 V HN 0.144 nan 8.190 nan 0.000 0.429 155 I N 4.946 125.287 120.570 -0.382 0.000 2.436 155 I HA 0.484 4.654 4.170 -0.000 0.000 0.289 155 I C -0.666 175.315 176.117 -0.227 0.000 1.010 155 I CA -0.931 60.145 61.300 -0.375 0.000 1.098 155 I CB 2.078 39.723 38.000 -0.592 0.000 1.266 155 I HN 0.270 nan 8.210 nan 0.000 0.434 156 V N 6.463 126.267 119.914 -0.183 0.000 2.439 156 V HA 0.254 4.373 4.120 -0.000 0.000 0.282 156 V C -0.537 175.520 176.094 -0.061 0.000 1.039 156 V CA -0.361 61.874 62.300 -0.109 0.000 0.913 156 V CB 1.469 33.232 31.823 -0.100 0.000 0.983 156 V HN 0.471 nan 8.190 nan 0.000 0.460 157 F N 3.760 123.620 119.950 -0.151 0.000 2.311 157 F HA 0.369 4.896 4.527 -0.000 0.000 0.371 157 F C 0.384 176.198 175.800 0.023 0.000 1.083 157 F CA -0.810 57.154 58.000 -0.060 0.000 1.113 157 F CB 0.816 39.696 39.000 -0.199 0.000 1.349 157 F HN 0.561 nan 8.300 nan 0.000 0.470 158 D N 4.649 125.163 120.400 0.191 0.000 2.383 158 D HA 0.052 4.691 4.640 -0.000 0.000 0.245 158 D C 0.443 176.936 176.300 0.322 0.000 1.263 158 D CA 0.105 54.212 54.000 0.178 0.000 0.936 158 D CB 0.561 41.399 40.800 0.063 0.000 1.053 158 D HN 0.500 nan 8.370 nan 0.000 0.507 159 T N 0.609 115.383 114.554 0.368 0.000 2.766 159 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 159 T C 0.433 175.274 174.700 0.235 0.000 1.024 159 T CA -0.873 61.463 62.100 0.394 0.000 1.018 159 T CB 1.189 70.241 68.868 0.307 0.000 1.002 159 T HN 0.341 nan 8.240 nan 0.000 0.532 160 A N 2.265 125.207 122.820 0.205 0.000 2.362 160 A HA 0.551 4.871 4.320 -0.000 0.000 0.276 160 A C -1.946 175.683 177.584 0.076 0.000 1.153 160 A CA -1.837 50.274 52.037 0.123 0.000 0.813 160 A CB 0.014 19.083 19.000 0.115 0.000 1.081 160 A HN 0.717 nan 8.150 nan 0.000 0.507 161 P HA 0.080 nan 4.420 nan 0.000 0.249 161 P C 0.506 177.814 177.300 0.012 0.000 1.593 161 P CA 0.366 63.483 63.100 0.029 0.000 0.896 161 P CB -0.177 31.537 31.700 0.022 0.000 1.581 162 T N -4.632 109.933 114.554 0.018 0.000 2.946 162 T HA 0.424 4.774 4.350 -0.000 0.000 0.295 162 T C 1.599 176.261 174.700 -0.064 0.000 1.143 162 T CA -0.078 62.029 62.100 0.012 0.000 0.944 162 T CB -0.034 68.892 68.868 0.096 0.000 1.800 162 T HN -0.047 nan 8.240 nan 0.000 0.590 163 G N -1.264 107.444 108.800 -0.153 0.000 2.985 163 G HA2 0.075 4.035 3.960 -0.000 0.000 0.209 163 G HA3 0.075 4.035 3.960 -0.000 0.000 0.209 163 G C 0.755 175.344 174.900 -0.519 0.000 1.165 163 G CA -0.096 44.799 45.100 -0.340 0.000 0.776 163 G HN 0.847 nan 8.290 nan 0.000 0.541 164 H N 0.200 119.221 119.070 -0.081 0.000 2.467 164 H HA 0.158 4.714 4.556 -0.000 0.000 0.275 164 H C 1.448 176.654 175.328 -0.203 0.000 1.131 164 H CA 0.163 56.134 56.048 -0.129 0.000 0.989 164 H CB 0.168 29.881 29.762 -0.081 0.000 1.696 164 H HN 0.110 nan 8.280 nan 0.000 0.574 165 T N 0.822 115.288 114.554 -0.146 0.000 2.665 165 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 165 T C 1.711 176.121 174.700 -0.482 0.000 1.035 165 T CA 0.974 62.964 62.100 -0.184 0.000 1.151 165 T CB 0.078 68.865 68.868 -0.134 0.000 0.862 165 T HN 0.329 nan 8.240 nan 0.000 0.438 166 L N 1.146 121.993 121.223 -0.627 0.000 2.928 166 L HA 0.352 4.691 4.340 -0.000 0.000 0.246 166 L C 2.187 178.408 176.870 -1.082 0.000 1.239 166 L CA -0.247 53.946 54.840 -1.079 0.000 1.035 166 L CB -0.186 41.367 42.059 -0.843 0.000 1.360 166 L HN 0.151 nan 8.230 nan 0.000 0.529 167 R N 1.525 121.538 120.500 -0.812 0.000 2.096 167 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 167 R C 2.078 177.856 176.300 -0.870 0.000 1.127 167 R CA 1.948 57.703 56.100 -0.574 0.000 0.968 167 R CB -0.295 29.843 30.300 -0.270 0.000 0.861 167 R HN 0.420 nan 8.270 nan 0.000 0.440 168 F N 0.194 119.635 119.950 -0.849 0.000 2.408 168 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 168 F C 1.413 176.594 175.800 -1.032 0.000 1.090 168 F CA 0.334 57.443 58.000 -1.484 0.000 1.427 168 F CB -0.670 37.742 39.000 -0.981 0.000 1.070 168 F HN -0.059 nan 8.300 nan 0.000 0.549 169 L N 0.164 121.048 121.223 -0.564 0.000 2.610 169 L HA -0.014 4.326 4.340 -0.000 0.000 0.232 169 L C 1.899 178.668 176.870 -0.168 0.000 1.149 169 L CA 0.592 55.233 54.840 -0.331 0.000 0.872 169 L CB -0.668 40.856 42.059 -0.891 0.000 0.992 169 L HN 0.305 nan 8.230 nan 0.000 0.447 170 Q N -1.184 118.457 119.800 -0.264 0.000 2.408 170 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 170 Q C 1.723 177.796 176.000 0.122 0.000 0.919 170 Q CA 0.322 56.105 55.803 -0.034 0.000 0.932 170 Q CB 0.198 28.915 28.738 -0.036 0.000 1.058 170 Q HN 0.361 nan 8.270 nan 0.000 0.517 171 F N 1.225 121.212 119.950 0.062 0.000 2.161 171 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 171 F C -0.603 175.239 175.800 0.071 0.000 1.089 171 F CA 0.214 58.258 58.000 0.075 0.000 1.282 171 F CB -1.973 37.092 39.000 0.108 0.000 1.010 171 F HN 0.096 nan 8.300 nan 0.000 0.485 172 P HA -0.115 nan 4.420 nan 0.000 0.215 172 P C 1.791 179.163 177.300 0.121 0.000 1.157 172 P CA 2.677 65.866 63.100 0.148 0.000 0.863 172 P CB -0.419 31.346 31.700 0.108 0.000 0.787 173 T N -3.130 111.495 114.554 0.119 0.000 2.867 173 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 173 T C 1.862 176.619 174.700 0.094 0.000 1.057 173 T CA 0.912 63.066 62.100 0.091 0.000 1.136 173 T CB -1.462 67.453 68.868 0.077 0.000 0.874 173 T HN -0.145 nan 8.240 nan 0.000 0.466 174 V N 1.562 121.555 119.914 0.132 0.000 2.307 174 V HA -0.017 4.103 4.120 -0.000 0.000 0.245 174 V C 2.703 178.851 176.094 0.091 0.000 1.045 174 V CA 1.399 63.773 62.300 0.123 0.000 1.024 174 V CB -0.629 31.303 31.823 0.183 0.000 0.651 174 V HN 0.464 nan 8.190 nan 0.000 0.449 175 L N -0.601 120.680 121.223 0.097 0.000 2.217 175 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 175 L C 2.467 179.367 176.870 0.050 0.000 1.107 175 L CA 1.314 56.191 54.840 0.062 0.000 0.783 175 L CB -0.489 41.608 42.059 0.063 0.000 0.919 175 L HN 0.389 nan 8.230 nan 0.000 0.442 176 E N 0.257 120.491 120.200 0.056 0.000 2.107 176 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 176 E C 2.127 178.748 176.600 0.036 0.000 0.982 176 E CA 0.882 57.307 56.400 0.042 0.000 0.809 176 E CB 0.161 29.887 29.700 0.043 0.000 0.756 176 E HN 0.370 nan 8.360 nan 0.000 0.459 177 K N 0.352 120.776 120.400 0.040 0.000 2.148 177 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 177 K C 2.102 178.719 176.600 0.029 0.000 1.050 177 K CA 0.936 57.242 56.287 0.033 0.000 0.942 177 K CB -0.032 32.490 32.500 0.036 0.000 0.724 177 K HN 0.038 nan 8.250 nan 0.000 0.446 178 A N 1.532 124.370 122.820 0.030 0.000 1.855 178 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 178 A C 2.092 179.686 177.584 0.017 0.000 1.191 178 A CA 1.103 53.153 52.037 0.023 0.000 0.613 178 A CB -0.646 18.366 19.000 0.021 0.000 0.829 178 A HN 0.247 nan 8.150 nan 0.000 0.442 179 L N -0.451 120.783 121.223 0.019 0.000 2.261 179 L HA -0.113 4.227 4.340 -0.000 0.000 0.216 179 L C 2.458 179.337 176.870 0.015 0.000 1.114 179 L CA 1.897 56.745 54.840 0.015 0.000 0.777 179 L CB -0.425 41.645 42.059 0.017 0.000 0.910 179 L HN 0.378 nan 8.230 nan 0.000 0.440 180 A N -0.473 122.357 122.820 0.018 0.000 1.850 180 A HA -0.143 4.177 4.320 -0.000 0.000 0.212 180 A C 2.292 179.886 177.584 0.016 0.000 1.208 180 A CA 1.280 53.328 52.037 0.017 0.000 0.609 180 A CB -0.580 18.431 19.000 0.019 0.000 0.860 180 A HN 0.364 nan 8.150 nan 0.000 0.448 181 K N -0.418 119.991 120.400 0.016 0.000 2.211 181 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 181 K C 1.580 178.188 176.600 0.013 0.000 1.047 181 K CA 1.391 57.687 56.287 0.016 0.000 0.935 181 K CB -0.483 32.027 32.500 0.016 0.000 0.728 181 K HN 0.300 nan 8.250 nan 0.000 0.452 182 L N -0.059 121.170 121.223 0.010 0.000 2.072 182 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 182 L C 2.302 179.175 176.870 0.005 0.000 1.079 182 L CA 1.626 56.468 54.840 0.003 0.000 0.752 182 L CB -0.784 41.274 42.059 -0.001 0.000 0.906 182 L HN 0.260 nan 8.230 nan 0.000 0.436 183 S N -1.459 114.247 115.700 0.010 0.000 2.406 183 S HA -0.190 4.279 4.470 -0.000 0.000 0.228 183 S C 1.935 176.547 174.600 0.019 0.000 1.020 183 S CA 1.078 59.286 58.200 0.013 0.000 0.965 183 S CB -0.175 63.033 63.200 0.013 0.000 0.798 183 S HN 0.573 nan 8.310 nan 0.000 0.488 184 Q N 0.358 120.170 119.800 0.020 0.000 2.119 184 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 184 Q C 1.984 178.003 176.000 0.033 0.000 0.972 184 Q CA 1.160 56.978 55.803 0.025 0.000 0.847 184 Q CB -0.189 28.562 28.738 0.022 0.000 0.903 184 Q HN 0.543 nan 8.270 nan 0.000 0.433 185 L N 0.303 121.544 121.223 0.031 0.000 2.275 185 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 185 L C 2.392 179.298 176.870 0.060 0.000 1.119 185 L CA 0.717 55.584 54.840 0.044 0.000 0.790 185 L CB -0.235 41.842 42.059 0.028 0.000 0.919 185 L HN 0.141 nan 8.230 nan 0.000 0.443 186 S N -1.268 114.456 115.700 0.040 0.000 2.607 186 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 186 S C 1.810 176.451 174.600 0.069 0.000 0.969 186 S CA 0.581 58.809 58.200 0.046 0.000 0.927 186 S CB 0.019 63.231 63.200 0.020 0.000 0.772 186 S HN 0.341 nan 8.310 nan 0.000 0.533 187 S N 0.451 116.190 115.700 0.065 0.000 2.502 187 S HA 0.256 4.726 4.470 -0.000 0.000 0.215 187 S C 0.505 175.147 174.600 0.070 0.000 1.009 187 S CA -0.108 58.128 58.200 0.060 0.000 0.908 187 S CB 0.243 63.466 63.200 0.039 0.000 0.801 187 S HN 0.324 nan 8.310 nan 0.000 0.505 188 Q N 0.701 120.556 119.800 0.092 0.000 3.035 188 Q HA 0.640 4.980 4.340 -0.000 0.000 0.354 188 Q C -0.938 175.182 176.000 0.200 0.000 1.247 188 Q CA -0.094 55.769 55.803 0.099 0.000 1.068 188 Q CB -0.148 28.637 28.738 0.078 0.000 1.424 188 Q HN 0.424 nan 8.270 nan 0.000 0.486 196 I N 2.676 123.238 120.570 -0.013 0.000 3.735 196 I HA 0.243 4.413 4.170 -0.000 0.000 0.310 196 I C 0.741 176.856 176.117 -0.003 0.000 1.270 196 I CA 0.354 61.651 61.300 -0.006 0.000 1.207 196 I CB -0.129 37.865 38.000 -0.009 0.000 1.013 196 I HN 0.594 nan 8.210 nan 0.000 0.452 197 L N 0.299 121.521 121.223 -0.002 0.000 2.567 197 L HA 0.261 4.601 4.340 -0.000 0.000 0.225 197 L C 1.509 178.388 176.870 0.015 0.000 1.119 197 L CA 0.430 55.273 54.840 0.004 0.000 0.871 197 L CB -0.503 41.557 42.059 0.002 0.000 1.036 197 L HN 0.443 nan 8.230 nan 0.000 0.459 198 G N 0.415 109.225 108.800 0.018 0.000 2.581 198 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.291 198 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.291 198 G C 0.895 175.816 174.900 0.034 0.000 1.277 198 G CA 0.251 45.365 45.100 0.024 0.000 0.959 198 G HN 0.346 nan 8.290 nan 0.000 0.554 199 A N -0.995 121.844 122.820 0.031 0.000 2.178 199 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 199 A C 2.314 179.923 177.584 0.041 0.000 1.157 199 A CA 2.273 54.331 52.037 0.035 0.000 0.689 199 A CB -0.290 18.725 19.000 0.025 0.000 0.787 199 A HN 0.620 nan 8.150 nan 0.000 0.465 200 R N -0.585 119.936 120.500 0.035 0.000 2.307 200 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 200 R C 1.741 178.070 176.300 0.049 0.000 1.000 200 R CA 0.813 56.934 56.100 0.035 0.000 1.023 200 R CB -0.358 29.955 30.300 0.023 0.000 0.908 200 R HN 0.419 nan 8.270 nan 0.000 0.473 201 G N -1.015 107.823 108.800 0.064 0.000 3.189 201 G HA2 0.147 4.107 3.960 -0.000 0.000 0.225 201 G HA3 0.147 4.107 3.960 -0.000 0.000 0.225 201 G C 0.553 175.577 174.900 0.207 0.000 1.159 201 G CA 0.108 45.260 45.100 0.087 0.000 0.763 201 G HN 0.333 nan 8.290 nan 0.000 0.549 202 G N -0.173 108.729 108.800 0.171 0.000 2.616 202 G HA2 0.462 4.422 3.960 -0.000 0.000 0.268 202 G HA3 0.462 4.422 3.960 -0.000 0.000 0.268 202 G C -0.002 175.013 174.900 0.191 0.000 1.213 202 G CA -0.755 44.455 45.100 0.183 0.000 0.926 202 G HN 0.233 nan 8.290 nan 0.000 0.523 203 L N 0.980 122.252 121.223 0.082 0.000 2.439 203 L HA 0.243 4.583 4.340 -0.000 0.000 0.269 203 L C -1.722 175.172 176.870 0.039 0.000 1.179 203 L CA -1.379 53.497 54.840 0.061 0.000 0.828 203 L CB 0.882 42.905 42.059 -0.060 0.000 1.106 203 L HN 0.306 nan 8.230 nan 0.000 0.467 204 P HA 0.282 nan 4.420 nan 0.000 0.280 204 P C 0.544 177.852 177.300 0.012 0.000 1.244 204 P CA 0.030 63.146 63.100 0.028 0.000 0.784 204 P CB 1.463 33.182 31.700 0.032 0.000 0.913 205 G N 1.579 110.383 108.800 0.006 0.000 2.259 205 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 205 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 205 G C 0.827 175.721 174.900 -0.010 0.000 1.001 205 G CA 0.253 45.352 45.100 -0.002 0.000 0.627 205 G HN 1.103 nan 8.290 nan 0.000 0.501 206 G N -0.650 108.142 108.800 -0.013 0.000 2.162 206 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 206 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 206 G C 0.253 175.130 174.900 -0.039 0.000 0.976 206 G CA 1.259 46.346 45.100 -0.020 0.000 0.655 206 G HN 1.383 nan 8.290 nan 0.000 0.533 207 Q N 0.353 120.123 119.800 -0.050 0.000 2.300 207 Q HA 0.411 4.751 4.340 -0.000 0.000 0.280 207 Q C 0.307 176.244 176.000 -0.106 0.000 1.033 207 Q CA 0.055 55.818 55.803 -0.066 0.000 0.903 207 Q CB 0.612 29.312 28.738 -0.064 0.000 1.195 207 Q HN 0.313 nan 8.270 nan 0.000 0.386 208 N N 3.157 121.801 118.700 -0.094 0.000 2.462 208 N HA 0.140 4.880 4.740 -0.000 0.000 0.242 208 N C 0.203 175.640 175.510 -0.122 0.000 1.010 208 N CA -0.024 52.955 53.050 -0.119 0.000 0.939 208 N CB 0.441 38.882 38.487 -0.077 0.000 1.127 208 N HN 0.686 nan 8.380 nan 0.000 0.509 209 I N 1.424 121.885 120.570 -0.180 0.000 2.127 209 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 209 I C 0.930 176.996 176.117 -0.085 0.000 1.075 209 I CA 1.235 62.452 61.300 -0.139 0.000 1.334 209 I CB -0.003 37.888 38.000 -0.181 0.000 1.040 209 I HN 0.511 nan 8.210 nan 0.000 0.405 210 D N 0.219 120.571 120.400 -0.080 0.000 2.263 210 D HA -0.212 4.428 4.640 -0.000 0.000 0.208 210 D C 1.967 178.247 176.300 -0.034 0.000 0.971 210 D CA 1.043 55.017 54.000 -0.042 0.000 0.867 210 D CB -0.137 40.645 40.800 -0.029 0.000 0.929 210 D HN 0.484 nan 8.370 nan 0.000 0.492 211 E N -0.075 120.099 120.200 -0.043 0.000 2.230 211 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 211 E C 2.120 178.703 176.600 -0.030 0.000 0.987 211 E CA 0.109 56.489 56.400 -0.033 0.000 0.841 211 E CB 0.201 29.880 29.700 -0.036 0.000 0.783 211 E HN 0.197 nan 8.360 nan 0.000 0.481 212 L N 0.209 121.410 121.223 -0.036 0.000 2.162 212 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 212 L C 2.221 179.078 176.870 -0.022 0.000 1.086 212 L CA 0.082 54.905 54.840 -0.029 0.000 0.778 212 L CB -0.084 41.954 42.059 -0.035 0.000 0.928 212 L HN 0.208 nan 8.230 nan 0.000 0.446 213 L N -0.214 120.996 121.223 -0.022 0.000 2.349 213 L HA -0.218 4.122 4.340 -0.000 0.000 0.220 213 L C 2.418 179.282 176.870 -0.009 0.000 1.130 213 L CA 1.633 56.465 54.840 -0.013 0.000 0.791 213 L CB -0.415 41.636 42.059 -0.012 0.000 0.918 213 L HN 0.299 nan 8.230 nan 0.000 0.444 214 Q N -1.267 118.526 119.800 -0.011 0.000 2.084 214 Q HA -0.148 4.192 4.340 -0.000 0.000 0.194 214 Q C 2.162 178.158 176.000 -0.007 0.000 0.969 214 Q CA 1.015 56.813 55.803 -0.008 0.000 0.829 214 Q CB -0.049 28.684 28.738 -0.009 0.000 0.904 214 Q HN 0.364 nan 8.270 nan 0.000 0.464 215 K N 0.315 120.709 120.400 -0.010 0.000 2.113 215 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 215 K C 1.926 178.522 176.600 -0.007 0.000 1.047 215 K CA 1.518 57.799 56.287 -0.010 0.000 0.928 215 K CB -0.077 32.415 32.500 -0.013 0.000 0.716 215 K HN 0.067 nan 8.250 nan 0.000 0.446 216 M N 0.655 120.251 119.600 -0.006 0.000 2.236 216 M HA -0.084 4.396 4.480 -0.000 0.000 0.266 216 M C 1.823 178.125 176.300 0.004 0.000 1.070 216 M CA 1.516 56.815 55.300 -0.002 0.000 1.137 216 M CB 0.079 32.678 32.600 -0.001 0.000 1.378 216 M HN -0.050 nan 8.290 nan 0.000 0.426 217 E N -0.791 119.411 120.200 0.003 0.000 2.106 217 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 217 E C 2.110 178.713 176.600 0.006 0.000 0.984 217 E CA 1.398 57.802 56.400 0.006 0.000 0.806 217 E CB -0.347 29.356 29.700 0.004 0.000 0.750 217 E HN 0.513 nan 8.360 nan 0.000 0.458 218 S N -0.410 115.291 115.700 0.002 0.000 2.406 218 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 218 S C 2.066 176.667 174.600 0.002 0.000 1.020 218 S CA 0.447 58.648 58.200 0.001 0.000 0.965 218 S CB -0.033 63.166 63.200 -0.002 0.000 0.798 218 S HN 0.226 nan 8.310 nan 0.000 0.488 219 L N 0.663 121.887 121.223 0.001 0.000 2.179 219 L HA 0.095 4.435 4.340 -0.000 0.000 0.208 219 L C 2.979 179.858 176.870 0.015 0.000 1.096 219 L CA 0.847 55.689 54.840 0.003 0.000 0.779 219 L CB -0.469 41.588 42.059 -0.003 0.000 0.922 219 L HN 0.299 nan 8.230 nan 0.000 0.443 220 R N 0.467 120.978 120.500 0.018 0.000 2.081 220 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 220 R C 2.165 178.478 176.300 0.022 0.000 1.131 220 R CA 1.682 57.798 56.100 0.026 0.000 0.960 220 R CB -0.066 30.248 30.300 0.024 0.000 0.856 220 R HN 0.380 nan 8.270 nan 0.000 0.436 221 E N -0.752 119.456 120.200 0.014 0.000 2.106 221 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 221 E C 1.374 177.978 176.600 0.008 0.000 0.984 221 E CA 1.503 57.909 56.400 0.011 0.000 0.806 221 E CB 0.115 29.821 29.700 0.010 0.000 0.750 221 E HN 0.230 nan 8.360 nan 0.000 0.458 222 T N 1.400 115.958 114.554 0.007 0.000 2.777 222 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 222 T C 1.805 176.502 174.700 -0.006 0.000 1.040 222 T CA 0.715 62.816 62.100 0.003 0.000 1.141 222 T CB -0.029 68.839 68.868 -0.000 0.000 0.868 222 T HN 0.148 nan 8.240 nan 0.000 0.444 223 I N 1.287 121.865 120.570 0.013 0.000 2.226 223 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 223 I C 2.596 178.698 176.117 -0.025 0.000 1.100 223 I CA 1.247 62.562 61.300 0.025 0.000 1.374 223 I CB -1.092 36.964 38.000 0.093 0.000 1.057 223 I HN 0.184 nan 8.210 nan 0.000 0.413 224 S N 0.142 115.837 115.700 -0.009 0.000 2.368 224 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 224 S C 1.817 176.392 174.600 -0.043 0.000 1.029 224 S CA 1.033 59.223 58.200 -0.017 0.000 0.988 224 S CB -0.072 63.131 63.200 0.006 0.000 0.838 224 S HN 0.433 nan 8.310 nan 0.000 0.462 225 E N 0.467 120.648 120.200 -0.031 0.000 2.021 225 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 225 E C 2.133 178.687 176.600 -0.076 0.000 1.015 225 E CA 1.633 58.020 56.400 -0.021 0.000 0.824 225 E CB -0.332 29.373 29.700 0.009 0.000 0.762 225 E HN 0.260 nan 8.360 nan 0.000 0.454 226 V N 2.179 122.001 119.914 -0.153 0.000 2.392 226 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 226 V C 2.222 177.869 176.094 -0.745 0.000 1.059 226 V CA 1.809 63.863 62.300 -0.410 0.000 1.051 226 V CB -0.675 30.844 31.823 -0.507 0.000 0.658 226 V HN 0.363 nan 8.190 nan 0.000 0.455 227 N N 0.552 118.959 118.700 -0.488 0.000 2.142 227 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 227 N C 1.921 177.347 175.510 -0.140 0.000 1.023 227 N CA 2.066 54.884 53.050 -0.387 0.000 0.852 227 N CB 0.016 38.416 38.487 -0.144 0.000 0.998 227 N HN 0.684 nan 8.380 nan 0.000 0.424 228 T N -1.890 112.624 114.554 -0.067 0.000 3.085 228 T HA 0.035 4.385 4.350 -0.000 0.000 0.263 228 T C 1.707 176.447 174.700 0.067 0.000 1.127 228 T CA 0.593 62.706 62.100 0.022 0.000 1.103 228 T CB 0.093 68.977 68.868 0.027 0.000 0.921 228 T HN 0.221 nan 8.240 nan 0.000 0.510 229 Q N -0.435 119.394 119.800 0.049 0.000 2.096 229 Q HA 0.078 4.418 4.340 -0.000 0.000 0.197 229 Q C 1.785 177.979 176.000 0.324 0.000 0.964 229 Q CA 0.926 56.837 55.803 0.180 0.000 0.838 229 Q CB -0.182 28.699 28.738 0.239 0.000 0.906 229 Q HN 0.450 nan 8.270 nan 0.000 0.444 230 F N 1.601 121.566 119.950 0.025 0.000 2.120 230 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 230 F C 1.782 177.657 175.800 0.124 0.000 1.095 230 F CA 1.264 59.314 58.000 0.083 0.000 1.249 230 F CB -0.399 38.631 39.000 0.051 0.000 0.995 230 F HN -0.006 nan 8.300 nan 0.000 0.480 231 K N -0.118 120.455 120.400 0.288 0.000 2.505 231 K HA -0.055 4.265 4.320 -0.000 0.000 0.192 231 K C 0.316 177.011 176.600 0.158 0.000 1.025 231 K CA -0.028 56.375 56.287 0.193 0.000 1.086 231 K CB -0.319 32.268 32.500 0.145 0.000 0.840 231 K HN -0.003 nan 8.250 nan 0.000 0.514 232 N N 1.041 119.850 118.700 0.182 0.000 2.469 232 N HA 0.132 4.871 4.740 -0.000 0.000 0.253 232 N C -2.313 173.289 175.510 0.153 0.000 0.970 232 N CA -2.468 50.671 53.050 0.148 0.000 0.940 232 N CB 1.627 40.201 38.487 0.145 0.000 1.128 232 N HN -0.235 nan 8.380 nan 0.000 0.503 233 P HA -0.076 nan 4.420 nan 0.000 0.216 233 P C 0.353 177.715 177.300 0.102 0.000 1.150 233 P CA 1.063 64.228 63.100 0.108 0.000 0.837 233 P CB 0.401 32.141 31.700 0.067 0.000 0.786 234 D N -1.691 118.762 120.400 0.087 0.000 2.263 234 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 234 D C 1.707 178.067 176.300 0.099 0.000 0.971 234 D CA 1.233 55.279 54.000 0.076 0.000 0.867 234 D CB -0.260 40.577 40.800 0.062 0.000 0.929 234 D HN 0.286 nan 8.370 nan 0.000 0.492 235 M N -1.186 118.499 119.600 0.141 0.000 2.538 235 M HA 0.080 4.560 4.480 -0.000 0.000 0.259 235 M C -0.063 176.381 176.300 0.240 0.000 1.217 235 M CA 0.572 55.981 55.300 0.182 0.000 1.131 235 M CB 1.179 33.916 32.600 0.228 0.000 1.382 235 M HN -0.301 nan 8.290 nan 0.000 0.520 236 T N 0.044 114.742 114.554 0.240 0.000 2.971 236 T HA 0.426 4.775 4.350 -0.000 0.000 0.304 236 T C -0.799 174.033 174.700 0.220 0.000 1.038 236 T CA -0.437 61.815 62.100 0.253 0.000 1.007 236 T CB 2.750 71.811 68.868 0.321 0.000 1.055 236 T HN -0.017 nan 8.240 nan 0.000 0.451 237 T N 1.898 116.572 114.554 0.200 0.000 2.896 237 T HA 0.739 5.089 4.350 -0.000 0.000 0.297 237 T C -1.873 172.979 174.700 0.254 0.000 1.108 237 T CA -0.605 61.625 62.100 0.217 0.000 1.004 237 T CB 1.090 70.069 68.868 0.184 0.000 1.159 237 T HN 0.445 nan 8.240 nan 0.000 0.499 238 F N 3.388 123.395 119.950 0.096 0.000 2.444 238 F HA 0.705 5.232 4.527 -0.000 0.000 0.342 238 F C -0.724 175.076 175.800 -0.000 0.000 1.121 238 F CA -0.583 57.472 58.000 0.092 0.000 0.997 238 F CB 1.371 40.376 39.000 0.009 0.000 1.130 238 F HN 0.300 nan 8.300 nan 0.000 0.454 239 V N 5.740 125.626 119.914 -0.045 0.000 2.347 239 V HA 0.234 4.354 4.120 -0.000 0.000 0.280 239 V C -0.388 175.758 176.094 0.087 0.000 1.021 239 V CA -0.736 61.566 62.300 0.004 0.000 0.847 239 V CB 0.909 32.688 31.823 -0.073 0.000 0.990 239 V HN 0.866 nan 8.190 nan 0.000 0.444 240 C N 5.284 124.691 119.300 0.178 0.000 2.466 240 C HA 0.720 5.180 4.460 -0.000 0.000 0.379 240 C C 0.367 175.385 174.990 0.047 0.000 1.251 240 C CA -0.676 58.435 59.018 0.155 0.000 2.263 240 C CB 0.839 28.621 27.740 0.070 0.000 2.511 240 C HN 0.640 nan 8.230 nan 0.000 0.573 241 V N 1.908 121.845 119.914 0.037 0.000 2.680 241 V HA 0.789 4.909 4.120 -0.000 0.000 0.309 241 V C 0.076 176.162 176.094 -0.014 0.000 1.052 241 V CA -0.335 61.974 62.300 0.014 0.000 0.908 241 V CB 1.369 33.208 31.823 0.025 0.000 1.001 241 V HN 1.216 nan 8.190 nan 0.000 0.431 242 C N 3.034 122.320 119.300 -0.025 0.000 3.311 242 C HA 0.766 5.226 4.460 -0.000 0.000 0.325 242 C C -0.727 174.238 174.990 -0.041 0.000 1.352 242 C CA -0.937 58.053 59.018 -0.047 0.000 1.308 242 C CB 0.585 28.276 27.740 -0.082 0.000 1.619 242 C HN 0.779 nan 8.230 nan 0.000 0.469 243 I N 1.326 121.860 120.570 -0.059 0.000 2.918 243 I HA 0.552 4.722 4.170 -0.000 0.000 0.316 243 I C 1.036 177.096 176.117 -0.095 0.000 1.001 243 I CA -0.442 60.820 61.300 -0.063 0.000 1.142 243 I CB 1.349 39.310 38.000 -0.065 0.000 1.356 243 I HN 0.948 nan 8.210 nan 0.000 0.524 244 A N 3.137 125.906 122.820 -0.085 0.000 3.202 244 A HA 0.264 4.584 4.320 -0.000 0.000 0.258 244 A C -0.002 177.397 177.584 -0.309 0.000 1.572 244 A CA -0.182 51.791 52.037 -0.107 0.000 1.241 244 A CB -0.768 18.250 19.000 0.029 0.000 1.127 244 A HN 0.616 nan 8.150 nan 0.000 0.648 245 E N -1.030 118.906 120.200 -0.441 0.000 2.316 245 E HA 0.344 4.694 4.350 -0.000 0.000 0.258 245 E C 0.126 176.301 176.600 -0.707 0.000 0.952 245 E CA -0.727 55.317 56.400 -0.595 0.000 0.818 245 E CB 0.751 30.330 29.700 -0.201 0.000 1.260 245 E HN 0.290 nan 8.360 nan 0.000 0.416 246 F N 0.966 120.553 119.950 -0.605 0.000 2.074 246 F HA -0.053 4.474 4.527 -0.000 0.000 0.293 246 F C 2.044 177.784 175.800 -0.099 0.000 1.116 246 F CA 1.303 59.143 58.000 -0.266 0.000 1.212 246 F CB -0.182 38.813 39.000 -0.010 0.000 0.998 246 F HN 0.336 nan 8.300 nan 0.000 0.471 247 L N -0.507 120.761 121.223 0.075 0.000 2.137 247 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 247 L C 2.668 179.511 176.870 -0.045 0.000 1.085 247 L CA 1.675 56.534 54.840 0.033 0.000 0.760 247 L CB -0.850 41.257 42.059 0.080 0.000 0.893 247 L HN 0.279 nan 8.230 nan 0.000 0.434 248 S N -0.614 115.021 115.700 -0.108 0.000 2.406 248 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 248 S C 1.830 176.340 174.600 -0.151 0.000 1.030 248 S CA 0.364 58.498 58.200 -0.110 0.000 0.958 248 S CB 0.020 63.157 63.200 -0.105 0.000 0.811 248 S HN 0.179 nan 8.310 nan 0.000 0.489 249 L N 0.887 121.982 121.223 -0.213 0.000 2.191 249 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 249 L C 2.018 178.773 176.870 -0.193 0.000 1.103 249 L CA 1.526 56.255 54.840 -0.183 0.000 0.769 249 L CB -0.886 41.062 42.059 -0.184 0.000 0.908 249 L HN 0.514 nan 8.230 nan 0.000 0.438 250 Y N 0.333 120.366 120.300 -0.444 0.000 2.130 250 Y HA -0.209 4.341 4.550 -0.000 0.000 0.287 250 Y C 2.566 178.331 175.900 -0.224 0.000 1.124 250 Y CA 1.706 59.560 58.100 -0.410 0.000 1.118 250 Y CB -0.177 37.938 38.460 -0.575 0.000 0.994 250 Y HN 0.152 nan 8.280 nan 0.000 0.497 251 E N -0.475 119.589 120.200 -0.227 0.000 2.267 251 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 251 E C 1.995 178.437 176.600 -0.265 0.000 0.998 251 E CA 1.819 58.059 56.400 -0.267 0.000 0.830 251 E CB -0.236 29.409 29.700 -0.092 0.000 0.751 251 E HN 0.521 nan 8.360 nan 0.000 0.491 252 T N -0.163 114.258 114.554 -0.221 0.000 2.851 252 T HA -0.126 4.224 4.350 -0.000 0.000 0.262 252 T C 1.569 176.154 174.700 -0.191 0.000 1.043 252 T CA 1.241 63.227 62.100 -0.191 0.000 1.140 252 T CB -0.189 68.573 68.868 -0.178 0.000 0.872 252 T HN 0.486 nan 8.240 nan 0.000 0.446 253 E N 1.402 121.504 120.200 -0.164 0.000 2.204 253 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 253 E C 2.203 178.683 176.600 -0.200 0.000 0.989 253 E CA 0.850 57.192 56.400 -0.097 0.000 0.824 253 E CB -0.138 29.514 29.700 -0.080 0.000 0.756 253 E HN 0.342 nan 8.360 nan 0.000 0.477 254 R N 0.286 120.579 120.500 -0.345 0.000 2.073 254 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 254 R C 2.392 178.538 176.300 -0.257 0.000 1.120 254 R CA 1.490 57.375 56.100 -0.359 0.000 0.967 254 R CB -0.186 29.788 30.300 -0.543 0.000 0.862 254 R HN 0.338 nan 8.270 nan 0.000 0.436 255 M N 0.231 119.677 119.600 -0.256 0.000 2.349 255 M HA -0.027 4.453 4.480 -0.000 0.000 0.266 255 M C 1.524 177.650 176.300 -0.291 0.000 1.076 255 M CA 1.316 56.455 55.300 -0.268 0.000 1.126 255 M CB 0.179 32.621 32.600 -0.264 0.000 1.392 255 M HN 0.216 nan 8.290 nan 0.000 0.440 256 I N 0.010 120.451 120.570 -0.216 0.000 2.353 256 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 256 I C 2.306 178.363 176.117 -0.100 0.000 1.119 256 I CA 0.970 62.182 61.300 -0.147 0.000 1.417 256 I CB -0.365 37.619 38.000 -0.027 0.000 1.078 256 I HN 0.392 nan 8.210 nan 0.000 0.421 257 Q N 0.521 120.260 119.800 -0.101 0.000 2.050 257 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 257 Q C 2.186 178.134 176.000 -0.087 0.000 0.980 257 Q CA 1.690 57.445 55.803 -0.079 0.000 0.840 257 Q CB -0.113 28.569 28.738 -0.092 0.000 0.898 257 Q HN 0.451 nan 8.270 nan 0.000 0.424 258 E N 0.412 120.543 120.200 -0.116 0.000 2.077 258 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 258 E C 2.060 178.645 176.600 -0.025 0.000 0.989 258 E CA 0.687 57.043 56.400 -0.073 0.000 0.800 258 E CB -0.005 29.637 29.700 -0.097 0.000 0.746 258 E HN 0.308 nan 8.360 nan 0.000 0.452 259 L N 0.205 121.336 121.223 -0.153 0.000 2.012 259 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 259 L C 2.626 179.468 176.870 -0.047 0.000 1.073 259 L CA 1.542 56.273 54.840 -0.183 0.000 0.748 259 L CB -0.480 41.350 42.059 -0.380 0.000 0.891 259 L HN 0.173 nan 8.230 nan 0.000 0.431 260 T N -1.013 113.518 114.554 -0.038 0.000 2.788 260 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 260 T C 2.108 176.805 174.700 -0.006 0.000 1.044 260 T CA 1.517 63.616 62.100 -0.001 0.000 1.139 260 T CB -0.221 68.653 68.868 0.011 0.000 0.867 260 T HN 0.561 nan 8.240 nan 0.000 0.454 261 S N 0.861 116.541 115.700 -0.034 0.000 2.356 261 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 261 S C 1.807 176.341 174.600 -0.111 0.000 1.032 261 S CA 0.952 59.096 58.200 -0.093 0.000 1.005 261 S CB -0.964 62.141 63.200 -0.159 0.000 0.867 261 S HN 0.541 nan 8.310 nan 0.000 0.449 262 Y N 2.428 122.680 120.300 -0.080 0.000 2.639 262 Y HA 0.240 4.790 4.550 -0.000 0.000 0.297 262 Y C 2.015 177.902 175.900 -0.023 0.000 1.151 262 Y CA 0.356 58.419 58.100 -0.061 0.000 1.335 262 Y CB -0.589 37.814 38.460 -0.094 0.000 0.994 262 Y HN 0.551 nan 8.280 nan 0.000 0.548 263 G N 0.736 109.596 108.800 0.100 0.000 2.147 263 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 263 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 263 G C 0.014 174.974 174.900 0.101 0.000 1.005 263 G CA 0.031 45.180 45.100 0.081 0.000 0.713 263 G HN 0.322 nan 8.290 nan 0.000 0.515 264 I N 1.124 121.747 120.570 0.088 0.000 2.325 264 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 264 I C 0.555 176.720 176.117 0.080 0.000 1.019 264 I CA -0.675 60.678 61.300 0.088 0.000 1.302 264 I CB 1.021 39.027 38.000 0.011 0.000 1.401 264 I HN 0.201 nan 8.210 nan 0.000 0.485 265 D N 4.829 125.304 120.400 0.125 0.000 2.455 265 D HA 0.069 4.709 4.640 -0.000 0.000 0.241 265 D C -0.321 176.066 176.300 0.144 0.000 1.138 265 D CA 0.725 54.798 54.000 0.121 0.000 0.877 265 D CB 0.796 41.679 40.800 0.138 0.000 1.187 265 D HN 0.497 nan 8.370 nan 0.000 0.451 266 T N 2.072 116.681 114.554 0.092 0.000 3.032 266 T HA 0.450 4.800 4.350 -0.000 0.000 0.312 266 T C -0.793 173.796 174.700 -0.185 0.000 1.078 266 T CA -0.623 61.517 62.100 0.066 0.000 1.028 266 T CB 0.484 69.430 68.868 0.131 0.000 1.091 266 T HN 0.690 nan 8.240 nan 0.000 0.457 267 H N 1.945 120.797 119.070 -0.363 0.000 3.234 267 H HA 0.736 5.292 4.556 -0.000 0.000 0.253 267 H C -0.631 174.470 175.328 -0.378 0.000 1.171 267 H CA -0.166 55.383 56.048 -0.832 0.000 0.990 267 H CB -0.166 29.324 29.762 -0.454 0.000 2.344 267 H HN 0.662 nan 8.280 nan 0.000 0.713 268 A N 1.277 123.969 122.820 -0.213 0.000 2.459 268 A HA 0.643 4.963 4.320 -0.000 0.000 0.296 268 A C -1.360 176.316 177.584 0.152 0.000 1.039 268 A CA -0.649 51.386 52.037 -0.003 0.000 0.698 268 A CB 1.092 19.960 19.000 -0.220 0.000 1.261 268 A HN 0.325 nan 8.150 nan 0.000 0.405 269 I N 2.334 122.985 120.570 0.134 0.000 2.465 269 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 269 I C -0.744 175.380 176.117 0.013 0.000 1.014 269 I CA -1.078 60.224 61.300 0.004 0.000 1.093 269 I CB 2.174 40.069 38.000 -0.176 0.000 1.267 269 I HN 0.318 nan 8.210 nan 0.000 0.431 270 V N 6.967 126.886 119.914 0.008 0.000 2.333 270 V HA 0.224 4.344 4.120 -0.000 0.000 0.274 270 V C 0.086 176.190 176.094 0.016 0.000 1.028 270 V CA -0.621 61.694 62.300 0.025 0.000 0.851 270 V CB 1.527 33.378 31.823 0.046 0.000 1.000 270 V HN 0.398 nan 8.190 nan 0.000 0.456 271 V N 5.225 125.150 119.914 0.019 0.000 2.334 271 V HA 0.318 4.438 4.120 -0.000 0.000 0.267 271 V C 0.330 176.435 176.094 0.018 0.000 1.040 271 V CA -0.387 61.917 62.300 0.008 0.000 0.866 271 V CB 0.924 32.753 31.823 0.010 0.000 1.019 271 V HN 0.866 nan 8.190 nan 0.000 0.468 272 N N 2.797 121.511 118.700 0.023 0.000 2.476 272 N HA 0.302 5.042 4.740 -0.000 0.000 0.276 272 N C 0.353 175.870 175.510 0.012 0.000 1.204 272 N CA -0.299 52.783 53.050 0.053 0.000 0.974 272 N CB 0.850 39.390 38.487 0.087 0.000 1.204 272 N HN 0.643 nan 8.380 nan 0.000 0.543 273 Q N -0.919 118.896 119.800 0.026 0.000 2.481 273 Q HA -0.217 4.123 4.340 -0.000 0.000 0.272 273 Q C -0.689 175.270 176.000 -0.069 0.000 1.157 273 Q CA 0.385 56.182 55.803 -0.011 0.000 0.935 273 Q CB -1.881 26.851 28.738 -0.010 0.000 1.338 273 Q HN 0.489 nan 8.270 nan 0.000 0.494 274 L N 0.734 121.876 121.223 -0.135 0.000 2.436 274 L HA 0.294 4.634 4.340 -0.000 0.000 0.265 274 L C 0.687 177.346 176.870 -0.350 0.000 1.168 274 L CA -0.226 54.448 54.840 -0.276 0.000 0.815 274 L CB 0.403 42.198 42.059 -0.441 0.000 1.109 274 L HN 0.128 nan 8.230 nan 0.000 0.462 275 L N 2.017 123.046 121.223 -0.324 0.000 2.325 275 L HA 0.461 4.800 4.340 -0.000 0.000 0.279 275 L C -0.738 175.929 176.870 -0.339 0.000 1.054 275 L CA -0.289 54.420 54.840 -0.218 0.000 0.804 275 L CB 1.104 43.116 42.059 -0.079 0.000 1.200 275 L HN 0.334 nan 8.230 nan 0.000 0.436 276 F N 0.981 120.980 119.950 0.081 0.000 2.579 276 F HA 0.597 5.124 4.527 -0.000 0.000 0.324 276 F C -1.489 174.365 175.800 0.089 0.000 1.058 276 F CA -1.912 56.154 58.000 0.112 0.000 0.944 276 F CB 0.527 39.652 39.000 0.208 0.000 1.245 276 F HN 0.314 nan 8.300 nan 0.000 0.477 283 C N 0.396 119.709 119.300 0.022 0.000 2.291 283 C HA 0.744 5.204 4.460 -0.000 0.000 0.322 283 C C 1.111 176.113 174.990 0.020 0.000 1.205 283 C CA -0.590 58.440 59.018 0.021 0.000 1.495 283 C CB 0.865 28.619 27.740 0.023 0.000 2.127 283 C HN 0.450 nan 8.230 nan 0.000 0.452 284 E N 1.950 122.160 120.200 0.016 0.000 2.015 284 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 284 E C 2.096 178.705 176.600 0.014 0.000 0.991 284 E CA 1.664 58.073 56.400 0.015 0.000 0.802 284 E CB -0.101 29.606 29.700 0.012 0.000 0.759 284 E HN 0.930 nan 8.360 nan 0.000 0.447 285 Q N 0.103 119.911 119.800 0.013 0.000 2.181 285 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 285 Q C 2.227 178.235 176.000 0.014 0.000 0.980 285 Q CA 1.641 57.451 55.803 0.012 0.000 0.862 285 Q CB -0.310 28.434 28.738 0.011 0.000 0.905 285 Q HN 0.399 nan 8.270 nan 0.000 0.429 286 C N 0.745 120.055 119.300 0.017 0.000 2.435 286 C HA -0.042 4.418 4.460 -0.000 0.000 0.279 286 C C 2.352 177.354 174.990 0.021 0.000 1.321 286 C CA 0.847 59.877 59.018 0.020 0.000 1.752 286 C CB -1.257 26.498 27.740 0.024 0.000 1.959 286 C HN 0.612 nan 8.230 nan 0.000 0.500 287 N N 1.060 119.773 118.700 0.022 0.000 2.149 287 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 287 N C 1.892 177.411 175.510 0.016 0.000 1.019 287 N CA 1.702 54.765 53.050 0.023 0.000 0.857 287 N CB -0.477 38.024 38.487 0.022 0.000 0.997 287 N HN 0.639 nan 8.380 nan 0.000 0.426 288 A N 1.049 123.876 122.820 0.012 0.000 1.902 288 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 288 A C 2.248 179.837 177.584 0.008 0.000 1.181 288 A CA 1.636 53.678 52.037 0.007 0.000 0.623 288 A CB -0.494 18.509 19.000 0.005 0.000 0.818 288 A HN 0.242 nan 8.150 nan 0.000 0.443 289 R N -0.046 120.463 120.500 0.014 0.000 2.152 289 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 289 R C 2.162 178.473 176.300 0.019 0.000 1.117 289 R CA 1.846 57.958 56.100 0.020 0.000 0.981 289 R CB -0.454 29.859 30.300 0.020 0.000 0.870 289 R HN 0.558 nan 8.270 nan 0.000 0.451 290 R N 0.098 120.605 120.500 0.013 0.000 2.093 290 R HA 0.011 4.351 4.340 -0.000 0.000 0.224 290 R C 1.698 178.003 176.300 0.007 0.000 1.101 290 R CA 1.184 57.288 56.100 0.007 0.000 0.979 290 R CB 0.002 30.310 30.300 0.013 0.000 0.877 290 R HN 0.131 nan 8.270 nan 0.000 0.441 291 K N 0.062 120.465 120.400 0.005 0.000 2.152 291 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 291 K C 2.053 178.637 176.600 -0.027 0.000 1.048 291 K CA 1.708 57.991 56.287 -0.006 0.000 0.933 291 K CB -0.034 32.461 32.500 -0.009 0.000 0.721 291 K HN 0.293 nan 8.250 nan 0.000 0.447 292 M N 0.227 119.812 119.600 -0.024 0.000 2.200 292 M HA -0.160 4.320 4.480 -0.000 0.000 0.265 292 M C 2.149 178.434 176.300 -0.025 0.000 1.066 292 M CA 1.446 56.708 55.300 -0.063 0.000 1.127 292 M CB -0.203 32.389 32.600 -0.013 0.000 1.379 292 M HN 0.153 nan 8.290 nan 0.000 0.420 293 Q N 0.407 120.245 119.800 0.062 0.000 2.096 293 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 293 Q C 2.057 178.100 176.000 0.071 0.000 0.982 293 Q CA 1.529 57.399 55.803 0.112 0.000 0.850 293 Q CB -0.199 28.561 28.738 0.036 0.000 0.901 293 Q HN 0.421 nan 8.270 nan 0.000 0.422 294 K N 0.962 121.375 120.400 0.022 0.000 2.113 294 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 294 K C 1.880 178.484 176.600 0.006 0.000 1.047 294 K CA 1.453 57.752 56.287 0.020 0.000 0.928 294 K CB 0.114 32.621 32.500 0.012 0.000 0.716 294 K HN -0.023 nan 8.250 nan 0.000 0.446 295 K N -0.584 119.784 120.400 -0.053 0.000 2.002 295 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 295 K C 2.072 178.634 176.600 -0.062 0.000 1.048 295 K CA 1.825 58.045 56.287 -0.113 0.000 0.930 295 K CB -0.261 32.092 32.500 -0.245 0.000 0.714 295 K HN 0.120 nan 8.250 nan 0.000 0.438 296 Y N 0.335 120.657 120.300 0.037 0.000 2.224 296 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 296 Y C 1.973 177.895 175.900 0.038 0.000 1.146 296 Y CA 0.757 58.885 58.100 0.046 0.000 1.182 296 Y CB -0.360 38.128 38.460 0.047 0.000 0.983 296 Y HN 0.022 nan 8.280 nan 0.000 0.524 297 L N 0.159 121.491 121.223 0.181 0.000 2.109 297 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 297 L C 2.028 178.957 176.870 0.098 0.000 1.086 297 L CA 1.613 56.526 54.840 0.121 0.000 0.760 297 L CB -0.739 41.372 42.059 0.086 0.000 0.910 297 L HN 0.207 nan 8.230 nan 0.000 0.437 298 E N -1.238 119.007 120.200 0.076 0.000 2.072 298 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 298 E C 2.110 178.742 176.600 0.053 0.000 0.985 298 E CA 1.111 57.544 56.400 0.055 0.000 0.801 298 E CB -0.084 29.635 29.700 0.031 0.000 0.750 298 E HN 0.578 nan 8.360 nan 0.000 0.452 299 Q N 0.358 120.198 119.800 0.066 0.000 2.077 299 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 299 Q C 2.289 178.310 176.000 0.036 0.000 0.989 299 Q CA 1.358 57.194 55.803 0.056 0.000 0.853 299 Q CB -0.187 28.617 28.738 0.111 0.000 0.907 299 Q HN 0.377 nan 8.270 nan 0.000 0.418 300 I N 0.688 121.316 120.570 0.097 0.000 2.252 300 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 300 I C 2.111 178.312 176.117 0.141 0.000 1.102 300 I CA 0.878 62.274 61.300 0.160 0.000 1.385 300 I CB -0.347 37.761 38.000 0.180 0.000 1.064 300 I HN 0.153 nan 8.210 nan 0.000 0.414 301 E N 0.692 120.953 120.200 0.101 0.000 2.204 301 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 301 E C 1.937 178.571 176.600 0.057 0.000 0.990 301 E CA 1.045 57.502 56.400 0.095 0.000 0.821 301 E CB -0.107 29.642 29.700 0.081 0.000 0.750 301 E HN 0.580 nan 8.360 nan 0.000 0.477 302 E N 0.463 120.669 120.200 0.011 0.000 2.042 302 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 302 E C 2.335 178.877 176.600 -0.096 0.000 0.974 302 E CA 0.167 56.553 56.400 -0.024 0.000 0.806 302 E CB 0.127 29.811 29.700 -0.025 0.000 0.769 302 E HN 0.124 nan 8.360 nan 0.000 0.451 303 L N 0.050 121.138 121.223 -0.225 0.000 1.989 303 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 303 L C 0.985 177.536 176.870 -0.532 0.000 1.071 303 L CA 1.179 55.724 54.840 -0.492 0.000 0.749 303 L CB -0.417 41.108 42.059 -0.890 0.000 0.890 303 L HN 0.234 nan 8.230 nan 0.000 0.431 304 Y N -0.263 119.975 120.300 -0.104 0.000 2.845 304 Y HA 0.132 4.682 4.550 -0.000 0.000 0.385 304 Y C 1.549 177.517 175.900 0.113 0.000 1.133 304 Y CA -0.436 57.590 58.100 -0.123 0.000 1.660 304 Y CB -0.418 37.751 38.460 -0.484 0.000 1.683 304 Y HN 0.148 nan 8.280 nan 0.000 0.503 305 E N 0.509 120.821 120.200 0.187 0.000 2.150 305 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 305 E C 0.708 177.449 176.600 0.234 0.000 0.985 305 E CA 1.322 57.825 56.400 0.172 0.000 0.814 305 E CB 0.262 30.021 29.700 0.098 0.000 0.752 305 E HN 0.486 nan 8.360 nan 0.000 0.466 306 D N -0.632 119.962 120.400 0.322 0.000 2.349 306 D HA 0.023 4.662 4.640 -0.000 0.000 0.224 306 D C -0.444 176.022 176.300 0.277 0.000 1.029 306 D CA 0.460 54.617 54.000 0.262 0.000 0.879 306 D CB -0.025 40.903 40.800 0.215 0.000 0.906 306 D HN 0.103 nan 8.370 nan 0.000 0.528 307 F N 0.761 120.808 119.950 0.162 0.000 2.470 307 F HA 0.269 4.796 4.527 -0.000 0.000 0.329 307 F C 1.024 176.904 175.800 0.134 0.000 1.072 307 F CA -1.249 56.848 58.000 0.162 0.000 0.989 307 F CB 1.011 40.094 39.000 0.139 0.000 1.193 307 F HN -0.360 nan 8.300 nan 0.000 0.481 308 N N 1.825 120.691 118.700 0.276 0.000 2.420 308 N HA 0.134 4.874 4.740 -0.000 0.000 0.262 308 N C -0.948 174.673 175.510 0.184 0.000 1.144 308 N CA 0.012 53.177 53.050 0.192 0.000 0.952 308 N CB 1.453 40.026 38.487 0.143 0.000 1.081 308 N HN 0.182 nan 8.380 nan 0.000 0.480 309 V N 3.581 123.589 119.914 0.158 0.000 2.270 309 V HA 0.128 4.248 4.120 -0.000 0.000 0.263 309 V C 0.457 176.607 176.094 0.093 0.000 1.066 309 V CA -0.714 61.658 62.300 0.120 0.000 0.857 309 V CB 0.906 32.804 31.823 0.125 0.000 1.099 309 V HN 0.283 nan 8.190 nan 0.000 0.476 310 V N 6.363 126.321 119.914 0.073 0.000 2.488 310 V HA 0.332 4.452 4.120 -0.000 0.000 0.277 310 V C 0.599 176.733 176.094 0.067 0.000 1.046 310 V CA -0.380 61.957 62.300 0.063 0.000 0.986 310 V CB 0.927 32.774 31.823 0.040 0.000 0.989 310 V HN 0.765 nan 8.190 nan 0.000 0.475 311 R N 5.804 126.363 120.500 0.098 0.000 2.255 311 R HA 0.616 4.956 4.340 -0.000 0.000 0.326 311 R C -0.762 175.621 176.300 0.139 0.000 0.986 311 R CA -0.539 55.642 56.100 0.135 0.000 0.847 311 R CB 1.225 31.667 30.300 0.235 0.000 1.111 311 R HN 0.517 nan 8.270 nan 0.000 0.452 312 M N 3.979 123.619 119.600 0.065 0.000 2.383 312 M HA 0.443 4.923 4.480 -0.000 0.000 0.325 312 M C -2.462 173.841 176.300 0.006 0.000 1.092 312 M CA -3.052 52.242 55.300 -0.010 0.000 0.961 312 M CB 1.691 34.254 32.600 -0.063 0.000 1.672 312 M HN 0.241 nan 8.290 nan 0.000 0.438 313 P HA 0.334 nan 4.420 nan 0.000 0.281 313 P C -0.681 176.589 177.300 -0.051 0.000 1.249 313 P CA -0.769 62.279 63.100 -0.088 0.000 0.810 313 P CB 0.673 32.108 31.700 -0.442 0.000 1.008 314 L N 2.865 124.063 121.223 -0.043 0.000 2.369 314 L HA 0.184 4.524 4.340 -0.000 0.000 0.279 314 L C -0.605 176.272 176.870 0.011 0.000 1.108 314 L CA 0.274 55.114 54.840 -0.000 0.000 0.852 314 L CB -0.845 41.207 42.059 -0.011 0.000 1.169 314 L HN 0.176 nan 8.230 nan 0.000 0.452 315 L N 5.260 126.506 121.223 0.038 0.000 2.421 315 L HA 0.249 4.589 4.340 -0.000 0.000 0.263 315 L C 1.229 178.118 176.870 0.032 0.000 1.122 315 L CA -0.814 54.051 54.840 0.042 0.000 0.804 315 L CB 1.153 43.258 42.059 0.077 0.000 1.150 315 L HN 0.459 nan 8.230 nan 0.000 0.457 316 V N -0.069 119.867 119.914 0.036 0.000 2.871 316 V HA -0.042 4.078 4.120 -0.000 0.000 0.256 316 V C 0.756 176.861 176.094 0.019 0.000 1.082 316 V CA 1.241 63.558 62.300 0.029 0.000 1.105 316 V CB -0.563 31.281 31.823 0.035 0.000 0.713 316 V HN 0.730 nan 8.190 nan 0.000 0.473 317 E N -0.666 119.544 120.200 0.018 0.000 2.299 317 E HA 0.389 4.739 4.350 -0.000 0.000 0.265 317 E C -0.612 175.983 176.600 -0.008 0.000 0.911 317 E CA -0.726 55.678 56.400 0.006 0.000 0.789 317 E CB 1.686 31.393 29.700 0.011 0.000 1.246 317 E HN 0.361 nan 8.360 nan 0.000 0.427 318 E N 0.556 120.742 120.200 -0.022 0.000 2.442 318 E HA 0.019 4.369 4.350 -0.000 0.000 0.262 318 E C -0.562 175.998 176.600 -0.066 0.000 1.004 318 E CA -0.018 56.352 56.400 -0.049 0.000 0.928 318 E CB 0.702 30.374 29.700 -0.047 0.000 0.937 318 E HN 0.109 nan 8.360 nan 0.000 0.446 319 V N 4.845 124.684 119.914 -0.126 0.000 2.223 319 V HA 0.079 4.199 4.120 -0.000 0.000 0.249 319 V C 1.055 177.048 176.094 -0.168 0.000 1.233 319 V CA 0.428 62.628 62.300 -0.167 0.000 1.131 319 V CB -0.135 31.473 31.823 -0.359 0.000 1.298 319 V HN 0.641 nan 8.190 nan 0.000 0.498 320 R N 2.739 123.178 120.500 -0.102 0.000 2.144 320 R HA 0.333 4.673 4.340 -0.000 0.000 0.195 320 R C 1.501 177.764 176.300 -0.062 0.000 1.077 320 R CA 0.635 56.681 56.100 -0.091 0.000 1.120 320 R CB 0.076 30.345 30.300 -0.052 0.000 1.060 320 R HN 0.716 nan 8.270 nan 0.000 0.520 321 G N 0.937 109.726 108.800 -0.018 0.000 2.720 321 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.237 321 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.237 321 G C 0.228 175.157 174.900 0.049 0.000 1.239 321 G CA -0.146 44.968 45.100 0.024 0.000 0.847 321 G HN 0.284 nan 8.290 nan 0.000 0.593 322 K N 0.087 120.560 120.400 0.122 0.000 2.103 322 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 322 K C 2.308 179.002 176.600 0.157 0.000 1.052 322 K CA 1.806 58.222 56.287 0.215 0.000 0.945 322 K CB -0.110 32.555 32.500 0.274 0.000 0.722 322 K HN 0.783 nan 8.250 nan 0.000 0.443 323 E N 0.568 120.825 120.200 0.096 0.000 2.152 323 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 323 E C 1.646 178.293 176.600 0.078 0.000 0.983 323 E CA 0.953 57.399 56.400 0.075 0.000 0.818 323 E CB 0.011 29.740 29.700 0.048 0.000 0.758 323 E HN 0.209 nan 8.360 nan 0.000 0.467 324 K N 0.527 120.965 120.400 0.063 0.000 2.103 324 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 324 K C 2.202 178.852 176.600 0.083 0.000 1.052 324 K CA 0.899 57.223 56.287 0.061 0.000 0.945 324 K CB -0.054 32.461 32.500 0.025 0.000 0.722 324 K HN 0.166 nan 8.250 nan 0.000 0.443 325 L N 0.822 122.076 121.223 0.052 0.000 2.093 325 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 325 L C 2.396 179.363 176.870 0.161 0.000 1.085 325 L CA 1.089 55.961 54.840 0.053 0.000 0.755 325 L CB -0.153 41.869 42.059 -0.062 0.000 0.904 325 L HN 0.176 nan 8.230 nan 0.000 0.435 326 E N 0.518 120.817 120.200 0.164 0.000 2.031 326 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 326 E C 2.038 178.721 176.600 0.139 0.000 0.994 326 E CA 1.531 58.031 56.400 0.166 0.000 0.800 326 E CB 0.037 29.828 29.700 0.151 0.000 0.752 326 E HN 0.210 nan 8.360 nan 0.000 0.447 327 K N -0.021 120.455 120.400 0.126 0.000 2.063 327 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 327 K C 1.939 178.619 176.600 0.133 0.000 1.048 327 K CA 1.775 58.127 56.287 0.108 0.000 0.928 327 K CB -0.842 31.718 32.500 0.100 0.000 0.713 327 K HN 0.245 nan 8.250 nan 0.000 0.442 328 F N 1.468 121.435 119.950 0.028 0.000 2.102 328 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 328 F C 2.259 178.079 175.800 0.034 0.000 1.105 328 F CA 2.082 60.094 58.000 0.020 0.000 1.239 328 F CB -0.619 38.379 39.000 -0.004 0.000 0.991 328 F HN 0.267 nan 8.300 nan 0.000 0.474 329 S N -0.413 115.425 115.700 0.229 0.000 2.447 329 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 329 S C 1.777 176.404 174.600 0.046 0.000 1.006 329 S CA 1.071 59.356 58.200 0.141 0.000 0.957 329 S CB -0.614 62.688 63.200 0.170 0.000 0.773 329 S HN 0.485 nan 8.310 nan 0.000 0.507 330 E N 1.359 121.581 120.200 0.037 0.000 2.153 330 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 330 E C 1.874 178.494 176.600 0.034 0.000 0.988 330 E CA 1.025 57.441 56.400 0.027 0.000 0.811 330 E CB -0.399 29.294 29.700 -0.010 0.000 0.746 330 E HN 0.654 nan 8.360 nan 0.000 0.466 331 M N 0.175 119.748 119.600 -0.045 0.000 2.557 331 M HA -0.040 4.440 4.480 -0.000 0.000 0.259 331 M C 1.895 178.158 176.300 -0.061 0.000 1.086 331 M CA 0.533 55.801 55.300 -0.053 0.000 1.096 331 M CB -0.009 32.485 32.600 -0.178 0.000 1.424 331 M HN 0.029 nan 8.290 nan 0.000 0.488 332 L N -1.130 120.054 121.223 -0.065 0.000 2.552 332 L HA -0.062 4.278 4.340 -0.000 0.000 0.227 332 L C 1.807 178.693 176.870 0.027 0.000 1.146 332 L CA 0.356 55.182 54.840 -0.023 0.000 0.858 332 L CB 0.077 42.137 42.059 0.001 0.000 0.969 332 L HN 0.164 nan 8.230 nan 0.000 0.451 333 V N -2.587 117.368 119.914 0.068 0.000 3.380 333 V HA 0.164 4.284 4.120 -0.000 0.000 0.277 333 V C -0.017 176.101 176.094 0.039 0.000 1.590 333 V CA -0.207 62.139 62.300 0.077 0.000 1.019 333 V CB 0.421 32.319 31.823 0.125 0.000 0.828 333 V HN 0.298 nan 8.190 nan 0.000 0.427 334 H N 1.881 120.951 119.070 0.000 0.000 2.866 334 H HA 0.356 4.912 4.556 -0.000 0.000 0.287 334 H C -2.596 172.734 175.328 0.004 0.000 1.106 334 H CA -1.746 54.302 56.048 0.000 0.000 1.396 334 H CB 1.676 31.436 29.762 -0.002 0.000 1.469 334 H HN 0.265 nan 8.280 nan 0.000 0.500 335 P HA -0.172 nan 4.420 nan 0.000 0.261 335 P C -0.246 177.090 177.300 0.060 0.000 1.173 335 P CA 0.502 63.636 63.100 0.058 0.000 0.760 335 P CB 0.224 31.936 31.700 0.021 0.000 0.783 336 Y N 5.002 125.264 120.300 -0.063 0.000 2.411 336 Y HA 0.341 4.891 4.550 -0.000 0.000 0.333 336 Y C 0.034 175.770 175.900 -0.272 0.000 1.186 336 Y CA 0.021 58.036 58.100 -0.142 0.000 1.381 336 Y CB 0.555 38.936 38.460 -0.131 0.000 1.273 336 Y HN 0.249 nan 8.280 nan 0.000 0.546 337 V N 4.638 123.956 119.914 -0.994 0.000 2.760 337 V HA 0.600 4.720 4.120 -0.000 0.000 0.309 337 V C -2.394 173.030 176.094 -1.116 0.000 1.077 337 V CA -2.274 59.488 62.300 -0.897 0.000 0.910 337 V CB 0.854 32.422 31.823 -0.425 0.000 1.008 337 V HN 0.785 nan 8.190 nan 0.000 0.424 338 P HA 0.000 nan 4.420 nan 0.000 0.216 338 P CA 0.000 62.860 63.100 -0.400 0.000 0.800 338 P CB 0.000 31.591 31.700 -0.181 0.000 0.726