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_E 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 0.000 176.892 176.870 0.036 0.000 1.165 12 L CA 0.000 54.861 54.840 0.035 0.000 0.813 12 L CB 0.000 42.086 42.059 0.046 0.000 0.961 13 M N 2.696 122.327 119.600 0.052 0.000 1.996 13 M HA 0.233 4.714 4.480 0.000 0.000 0.268 13 M C -0.757 175.583 176.300 0.066 0.000 0.888 13 M CA -0.496 54.839 55.300 0.058 0.000 0.939 13 M CB 1.516 34.164 32.600 0.080 0.000 1.736 13 M HN 0.354 nan 8.290 nan 0.000 0.407 14 E N 3.638 123.866 120.200 0.047 0.000 2.485 14 E HA 0.016 4.366 4.350 0.000 0.000 0.266 14 E C -2.357 174.275 176.600 0.053 0.000 1.090 14 E CA -0.735 55.689 56.400 0.041 0.000 0.987 14 E CB 0.051 29.762 29.700 0.019 0.000 0.974 14 E HN 0.249 nan 8.360 nan 0.000 0.455 15 P HA 0.200 nan 4.420 nan 0.000 0.228 15 P C -1.206 176.116 177.300 0.037 0.000 1.748 15 P CA 0.072 63.208 63.100 0.059 0.000 0.909 15 P CB 0.062 31.802 31.700 0.067 0.000 1.882 16 T N 0.231 114.802 114.554 0.028 0.000 2.923 16 T HA 0.282 4.632 4.350 0.000 0.000 0.311 16 T C 0.499 175.204 174.700 0.009 0.000 1.183 16 T CA -0.504 61.596 62.100 -0.000 0.000 1.020 16 T CB 1.340 70.186 68.868 -0.036 0.000 1.165 16 T HN -0.048 nan 8.240 nan 0.000 0.482 17 L N 2.076 123.295 121.223 -0.006 0.000 2.715 17 L HA 0.194 4.534 4.340 0.000 0.000 0.238 17 L C 2.298 179.168 176.870 -0.001 0.000 1.212 17 L CA 0.231 55.071 54.840 -0.001 0.000 1.017 17 L CB -0.221 41.831 42.059 -0.013 0.000 1.269 17 L HN 0.744 nan 8.230 nan 0.000 0.452 18 Q N 0.403 120.196 119.800 -0.012 0.000 2.083 18 Q HA -0.175 4.166 4.340 0.000 0.000 0.198 18 Q C 2.360 178.364 176.000 0.006 0.000 0.969 18 Q CA 1.874 57.663 55.803 -0.022 0.000 0.838 18 Q CB 0.190 28.896 28.738 -0.054 0.000 0.900 18 Q HN 0.612 nan 8.270 nan 0.000 0.436 19 S N 0.121 115.839 115.700 0.028 0.000 2.402 19 S HA -0.185 4.285 4.470 0.000 0.000 0.233 19 S C 1.846 176.485 174.600 0.065 0.000 1.030 19 S CA 1.300 59.527 58.200 0.044 0.000 1.003 19 S CB -0.525 62.716 63.200 0.068 0.000 0.813 19 S HN 0.440 nan 8.310 nan 0.000 0.477 20 I N 1.260 121.879 120.570 0.081 0.000 2.277 20 I HA -0.059 4.111 4.170 0.000 0.000 0.243 20 I C 2.334 178.470 176.117 0.032 0.000 1.094 20 I CA 0.936 62.279 61.300 0.072 0.000 1.393 20 I CB -0.407 37.619 38.000 0.044 0.000 1.078 20 I HN 0.257 nan 8.210 nan 0.000 0.417 21 L N 0.059 121.292 121.223 0.016 0.000 2.187 21 L HA -0.191 4.149 4.340 0.000 0.000 0.213 21 L C 2.480 179.354 176.870 0.007 0.000 1.100 21 L CA 1.070 55.914 54.840 0.007 0.000 0.765 21 L CB -0.599 41.462 42.059 0.004 0.000 0.904 21 L HN 0.158 nan 8.230 nan 0.000 0.437 22 S N -1.485 114.221 115.700 0.010 0.000 2.461 22 S HA -0.042 4.428 4.470 0.000 0.000 0.228 22 S C 0.819 175.423 174.600 0.008 0.000 1.005 22 S CA 0.431 58.635 58.200 0.007 0.000 0.942 22 S CB -0.096 63.106 63.200 0.004 0.000 0.776 22 S HN 0.419 nan 8.310 nan 0.000 0.514 23 Q N 1.418 121.227 119.800 0.014 0.000 2.324 23 Q HA 0.152 4.492 4.340 0.000 0.000 0.257 23 Q C 0.224 176.229 176.000 0.008 0.000 1.080 23 Q CA 0.196 56.008 55.803 0.015 0.000 0.907 23 Q CB 0.436 29.192 28.738 0.029 0.000 1.274 23 Q HN 0.302 nan 8.270 nan 0.000 0.434 24 K N 0.711 121.113 120.400 0.004 0.000 2.444 24 K HA -0.012 4.308 4.320 0.000 0.000 0.193 24 K C 1.456 178.055 176.600 -0.003 0.000 1.024 24 K CA 0.654 56.940 56.287 -0.003 0.000 1.077 24 K CB 0.448 32.946 32.500 -0.004 0.000 0.833 24 K HN 0.584 nan 8.250 nan 0.000 0.517 25 T N -1.493 113.065 114.554 0.007 0.000 3.057 25 T HA 0.164 4.515 4.350 0.000 0.000 0.254 25 T C 0.832 175.543 174.700 0.020 0.000 1.094 25 T CA -0.250 61.858 62.100 0.014 0.000 1.088 25 T CB -0.007 68.875 68.868 0.024 0.000 0.934 25 T HN -0.023 nan 8.240 nan 0.000 0.497 26 L N 1.934 123.168 121.223 0.018 0.000 2.499 26 L HA 0.255 4.595 4.340 0.000 0.000 0.273 26 L C 1.597 178.448 176.870 -0.032 0.000 1.195 26 L CA 0.098 54.951 54.840 0.022 0.000 0.882 26 L CB 0.570 42.641 42.059 0.021 0.000 1.133 26 L HN 0.210 nan 8.230 nan 0.000 0.483 27 R N 1.970 122.444 120.500 -0.044 0.000 2.342 27 R HA 0.115 4.456 4.340 0.000 0.000 0.204 27 R C -0.770 175.263 176.300 -0.445 0.000 0.882 27 R CA 0.056 56.009 56.100 -0.244 0.000 1.041 27 R CB 0.549 30.695 30.300 -0.256 0.000 1.188 27 R HN 0.490 nan 8.270 nan 0.000 0.598 28 W N 1.501 122.779 121.300 -0.038 0.000 2.424 28 W HA 0.502 5.162 4.660 0.000 0.000 0.318 28 W C -0.764 175.575 176.519 -0.300 0.000 1.016 28 W CA -0.400 56.833 57.345 -0.186 0.000 1.268 28 W CB 1.088 30.435 29.460 -0.188 0.000 1.297 28 W HN -0.167 nan 8.180 nan 0.000 0.428 29 I N 4.841 125.335 120.570 -0.125 0.000 2.464 29 I HA 0.239 4.409 4.170 0.000 0.000 0.277 29 I C -0.542 175.454 176.117 -0.202 0.000 1.040 29 I CA -0.861 60.358 61.300 -0.136 0.000 1.153 29 I CB 0.301 38.254 38.000 -0.078 0.000 1.274 29 I HN 0.148 nan 8.210 nan 0.000 0.469 30 F N 5.173 125.038 119.950 -0.141 0.000 2.450 30 F HA 0.290 4.817 4.527 0.000 0.000 0.339 30 F C 0.542 176.005 175.800 -0.561 0.000 1.146 30 F CA -0.169 57.616 58.000 -0.358 0.000 1.267 30 F CB 0.822 39.457 39.000 -0.608 0.000 1.178 30 F HN 0.009 nan 8.300 nan 0.000 0.585 31 V N 1.865 121.618 119.914 -0.269 0.000 2.488 31 V HA 0.721 4.841 4.120 0.000 0.000 0.293 31 V C 0.002 175.940 176.094 -0.259 0.000 1.027 31 V CA -0.639 61.478 62.300 -0.304 0.000 0.862 31 V CB 1.285 33.047 31.823 -0.100 0.000 1.008 31 V HN 0.944 nan 8.190 nan 0.000 0.428 32 G N 2.088 110.700 108.800 -0.313 0.000 2.574 32 G HA2 0.870 4.831 3.960 0.000 0.000 0.299 32 G HA3 0.870 4.831 3.960 0.000 0.000 0.299 32 G C -0.451 174.505 174.900 0.093 0.000 1.298 32 G CA -0.583 44.533 45.100 0.027 0.000 0.952 32 G HN 1.234 nan 8.290 nan 0.000 0.477 33 G N -0.035 108.812 108.800 0.079 0.000 2.219 33 G HA2 0.420 4.380 3.960 0.000 0.000 0.304 33 G HA3 0.420 4.380 3.960 0.000 0.000 0.304 33 G C -1.303 173.606 174.900 0.014 0.000 1.712 33 G CA -0.815 44.307 45.100 0.036 0.000 0.905 33 G HN 0.587 nan 8.290 nan 0.000 0.706 34 K N 0.784 121.180 120.400 -0.006 0.000 2.138 34 K HA 0.623 4.943 4.320 0.000 0.000 0.263 34 K C 0.914 177.506 176.600 -0.015 0.000 0.965 34 K CA 0.283 56.563 56.287 -0.012 0.000 0.868 34 K CB 1.282 33.766 32.500 -0.026 0.000 1.083 34 K HN 1.929 nan 8.250 nan 0.000 0.443 35 G N 2.163 110.957 108.800 -0.010 0.000 2.270 35 G HA2 -0.128 3.832 3.960 0.000 0.000 0.224 35 G HA3 -0.128 3.832 3.960 0.000 0.000 0.224 35 G C 0.516 175.407 174.900 -0.014 0.000 1.079 35 G CA 0.139 45.233 45.100 -0.011 0.000 0.807 35 G HN 1.224 nan 8.290 nan 0.000 0.492 36 G N -1.913 106.879 108.800 -0.014 0.000 2.273 36 G HA2 -0.021 3.939 3.960 0.000 0.000 0.280 36 G HA3 -0.021 3.939 3.960 0.000 0.000 0.280 36 G C 1.495 176.381 174.900 -0.024 0.000 1.047 36 G CA 1.463 46.551 45.100 -0.019 0.000 0.869 36 G HN 2.280 nan 8.290 nan 0.000 0.502 37 V N -2.869 117.033 119.914 -0.021 0.000 3.573 37 V HA 0.560 4.680 4.120 0.000 0.000 0.270 37 V C 1.752 177.836 176.094 -0.016 0.000 1.221 37 V CA 1.129 63.418 62.300 -0.019 0.000 1.163 37 V CB -0.174 31.638 31.823 -0.018 0.000 0.847 37 V HN 2.289 nan 8.190 nan 0.000 0.468 38 G N 0.729 109.512 108.800 -0.028 0.000 2.167 38 G HA2 -0.240 3.720 3.960 0.000 0.000 0.194 38 G HA3 -0.240 3.720 3.960 0.000 0.000 0.194 38 G C 0.706 175.593 174.900 -0.023 0.000 1.027 38 G CA 0.415 45.488 45.100 -0.046 0.000 0.717 38 G HN 0.559 nan 8.290 nan 0.000 0.501 39 K N -0.310 120.082 120.400 -0.014 0.000 2.002 39 K HA -0.092 4.228 4.320 0.000 0.000 0.209 39 K C 2.364 178.957 176.600 -0.011 0.000 1.048 39 K CA 2.064 58.350 56.287 -0.003 0.000 0.930 39 K CB -0.400 32.104 32.500 0.007 0.000 0.714 39 K HN 0.299 nan 8.250 nan 0.000 0.438 40 T N 0.604 115.145 114.554 -0.023 0.000 2.746 40 T HA -0.106 4.245 4.350 0.000 0.000 0.267 40 T C 1.793 176.450 174.700 -0.072 0.000 1.039 40 T CA 1.917 63.998 62.100 -0.032 0.000 1.142 40 T CB -0.334 68.516 68.868 -0.029 0.000 0.866 40 T HN 0.379 nan 8.240 nan 0.000 0.444 41 T N 1.629 116.115 114.554 -0.113 0.000 2.746 41 T HA -0.108 4.242 4.350 0.000 0.000 0.267 41 T C 2.222 176.887 174.700 -0.058 0.000 1.039 41 T CA 1.678 63.667 62.100 -0.184 0.000 1.142 41 T CB -0.551 68.097 68.868 -0.366 0.000 0.866 41 T HN 0.450 nan 8.240 nan 0.000 0.444 42 T N 1.621 116.190 114.554 0.026 0.000 2.777 42 T HA -0.077 4.274 4.350 0.000 0.000 0.266 42 T C 2.408 177.134 174.700 0.043 0.000 1.040 42 T CA 1.328 63.490 62.100 0.102 0.000 1.141 42 T CB -0.417 68.502 68.868 0.084 0.000 0.868 42 T HN 0.301 nan 8.240 nan 0.000 0.444 43 S N 0.868 116.572 115.700 0.006 0.000 2.370 43 S HA -0.150 4.320 4.470 0.000 0.000 0.226 43 S C 2.471 177.070 174.600 -0.001 0.000 1.033 43 S CA 1.211 59.408 58.200 -0.005 0.000 1.011 43 S CB -0.723 62.476 63.200 -0.003 0.000 0.852 43 S HN 0.605 nan 8.310 nan 0.000 0.457 44 C N 1.206 120.496 119.300 -0.015 0.000 2.453 44 C HA 0.022 4.482 4.460 0.000 0.000 0.277 44 C C 3.082 178.095 174.990 0.037 0.000 1.262 44 C CA 0.603 59.620 59.018 -0.002 0.000 1.718 44 C CB -1.418 26.165 27.740 -0.261 0.000 2.031 44 C HN 0.540 nan 8.230 nan 0.000 0.480 45 S N 1.097 116.827 115.700 0.050 0.000 2.368 45 S HA -0.164 4.306 4.470 0.000 0.000 0.225 45 S C 1.748 176.396 174.600 0.079 0.000 1.030 45 S CA 1.330 59.602 58.200 0.121 0.000 0.999 45 S CB -0.516 62.840 63.200 0.259 0.000 0.844 45 S HN 0.513 nan 8.310 nan 0.000 0.459 46 L N 1.974 123.227 121.223 0.050 0.000 2.046 46 L HA 0.001 4.341 4.340 0.000 0.000 0.208 46 L C 2.335 179.205 176.870 -0.001 0.000 1.077 46 L CA 1.867 56.717 54.840 0.017 0.000 0.747 46 L CB -1.221 40.836 42.059 -0.004 0.000 0.896 46 L HN 0.243 nan 8.230 nan 0.000 0.432 47 A N -0.217 122.596 122.820 -0.011 0.000 1.877 47 A HA -0.182 4.139 4.320 0.000 0.000 0.216 47 A C 2.283 179.828 177.584 -0.066 0.000 1.186 47 A CA 2.029 54.035 52.037 -0.052 0.000 0.620 47 A CB -0.857 18.103 19.000 -0.067 0.000 0.822 47 A HN 0.488 nan 8.150 nan 0.000 0.443 48 I N -0.886 119.663 120.570 -0.036 0.000 2.151 48 I HA -0.309 3.861 4.170 0.000 0.000 0.243 48 I C 2.746 178.886 176.117 0.039 0.000 1.080 48 I CA 1.929 63.206 61.300 -0.038 0.000 1.339 48 I CB -0.317 37.739 38.000 0.094 0.000 1.039 48 I HN 0.349 nan 8.210 nan 0.000 0.409 49 Q N 0.682 120.513 119.800 0.050 0.000 2.291 49 Q HA -0.070 4.270 4.340 0.000 0.000 0.205 49 Q C 2.010 178.030 176.000 0.032 0.000 0.970 49 Q CA 1.266 57.102 55.803 0.056 0.000 0.876 49 Q CB -0.095 28.673 28.738 0.051 0.000 0.935 49 Q HN 0.511 nan 8.270 nan 0.000 0.455 50 L N -1.088 120.138 121.223 0.006 0.000 2.162 50 L HA 0.020 4.360 4.340 0.000 0.000 0.205 50 L C 2.084 178.952 176.870 -0.003 0.000 1.086 50 L CA 0.766 55.601 54.840 -0.008 0.000 0.778 50 L CB -0.448 41.591 42.059 -0.033 0.000 0.928 50 L HN 0.238 nan 8.230 nan 0.000 0.446 51 A N 0.224 123.040 122.820 -0.006 0.000 1.978 51 A HA -0.228 4.092 4.320 0.000 0.000 0.220 51 A C 2.191 179.803 177.584 0.048 0.000 1.170 51 A CA 1.560 53.606 52.037 0.015 0.000 0.636 51 A CB -0.328 18.681 19.000 0.014 0.000 0.810 51 A HN 0.355 nan 8.150 nan 0.000 0.448 52 K N -0.873 119.562 120.400 0.059 0.000 2.283 52 K HA 0.018 4.338 4.320 0.000 0.000 0.202 52 K C 1.313 177.938 176.600 0.041 0.000 1.048 52 K CA 1.335 57.659 56.287 0.062 0.000 0.948 52 K CB -0.026 32.517 32.500 0.072 0.000 0.742 52 K HN 0.377 nan 8.250 nan 0.000 0.458 53 V N 0.292 120.223 119.914 0.028 0.000 3.484 53 V HA 0.064 4.184 4.120 0.000 0.000 0.252 53 V C 0.510 176.609 176.094 0.009 0.000 1.282 53 V CA 0.132 62.444 62.300 0.018 0.000 1.104 53 V CB 0.275 32.108 31.823 0.016 0.000 0.868 53 V HN 0.123 nan 8.190 nan 0.000 0.457 54 R N 0.495 120.997 120.500 0.004 0.000 2.643 54 R HA 0.388 4.728 4.340 0.000 0.000 0.272 54 R C 1.028 177.327 176.300 -0.001 0.000 0.995 54 R CA -0.525 55.572 56.100 -0.005 0.000 1.032 54 R CB 1.119 31.409 30.300 -0.018 0.000 1.126 54 R HN 0.066 nan 8.270 nan 0.000 0.505 55 K N 0.686 121.082 120.400 -0.008 0.000 2.002 55 K HA -0.096 4.225 4.320 0.000 0.000 0.209 55 K C 0.034 176.635 176.600 0.002 0.000 1.048 55 K CA 1.599 57.881 56.287 -0.008 0.000 0.930 55 K CB 0.162 32.648 32.500 -0.023 0.000 0.714 55 K HN 0.688 nan 8.250 nan 0.000 0.438 56 S N -0.894 114.812 115.700 0.011 0.000 2.541 56 S HA 0.539 5.010 4.470 0.000 0.000 0.271 56 S C -1.019 173.636 174.600 0.092 0.000 1.133 56 S CA -1.180 57.059 58.200 0.065 0.000 0.876 56 S CB 2.429 65.662 63.200 0.056 0.000 1.105 56 S HN -0.101 nan 8.310 nan 0.000 0.470 57 V N 2.640 122.599 119.914 0.074 0.000 2.577 57 V HA 0.584 4.705 4.120 0.000 0.000 0.303 57 V C -1.011 174.951 176.094 -0.220 0.000 1.042 57 V CA -0.631 61.634 62.300 -0.058 0.000 0.872 57 V CB 1.490 33.255 31.823 -0.097 0.000 0.998 57 V HN 0.918 nan 8.190 nan 0.000 0.423 58 L N 5.778 126.760 121.223 -0.402 0.000 2.309 58 L HA 0.699 5.039 4.340 0.000 0.000 0.282 58 L C -0.851 175.756 176.870 -0.437 0.000 1.036 58 L CA -0.363 54.069 54.840 -0.679 0.000 0.806 58 L CB 1.487 42.914 42.059 -1.052 0.000 1.220 58 L HN 0.618 nan 8.230 nan 0.000 0.429 59 L N 7.211 128.181 121.223 -0.422 0.000 2.356 59 L HA 0.508 4.848 4.340 0.000 0.000 0.264 59 L C -0.411 176.254 176.870 -0.342 0.000 1.029 59 L CA -0.245 54.399 54.840 -0.326 0.000 0.897 59 L CB 0.517 42.400 42.059 -0.294 0.000 1.256 59 L HN 0.623 nan 8.230 nan 0.000 0.444 60 I N 0.444 120.807 120.570 -0.344 0.000 2.488 60 I HA 0.677 4.847 4.170 0.000 0.000 0.299 60 I C -0.365 175.551 176.117 -0.334 0.000 0.984 60 I CA -0.230 60.856 61.300 -0.356 0.000 1.250 60 I CB 1.916 39.670 38.000 -0.409 0.000 1.389 60 I HN 0.568 nan 8.210 nan 0.000 0.488 61 S N 3.176 118.767 115.700 -0.183 0.000 2.707 61 S HA 0.381 4.851 4.470 0.000 0.000 0.303 61 S C 0.301 174.961 174.600 0.100 0.000 1.132 61 S CA -0.497 57.686 58.200 -0.028 0.000 1.046 61 S CB 1.523 64.747 63.200 0.039 0.000 1.004 61 S HN 0.786 nan 8.310 nan 0.000 0.483 62 T N 2.563 117.229 114.554 0.187 0.000 3.100 62 T HA 0.107 4.457 4.350 0.000 0.000 0.253 62 T C 0.196 175.019 174.700 0.205 0.000 1.118 62 T CA 0.145 62.413 62.100 0.280 0.000 1.058 62 T CB -0.217 68.933 68.868 0.469 0.000 0.953 62 T HN 0.642 nan 8.240 nan 0.000 0.515 63 D N 2.567 123.066 120.400 0.165 0.000 2.358 63 D HA 0.058 4.698 4.640 0.000 0.000 0.258 63 D C -1.322 174.945 176.300 -0.054 0.000 1.223 63 D CA -2.178 51.870 54.000 0.080 0.000 0.886 63 D CB 1.527 42.375 40.800 0.080 0.000 1.120 63 D HN 0.090 nan 8.370 nan 0.000 0.482 64 P HA -0.080 nan 4.420 nan 0.000 0.225 64 P C 0.677 177.701 177.300 -0.459 0.000 1.148 64 P CA 0.527 63.434 63.100 -0.321 0.000 0.779 64 P CB 0.260 31.880 31.700 -0.134 0.000 0.780 65 A N -0.947 121.723 122.820 -0.250 0.000 2.169 65 A HA -0.041 4.280 4.320 0.000 0.000 0.212 65 A C 0.575 178.119 177.584 -0.066 0.000 1.153 65 A CA 0.163 52.115 52.037 -0.142 0.000 0.756 65 A CB -1.531 17.441 19.000 -0.047 0.000 0.813 65 A HN 0.268 nan 8.150 nan 0.000 0.471 66 H N -0.700 118.404 119.070 0.057 0.000 2.557 66 H HA -0.155 4.401 4.556 0.000 0.000 0.319 66 H C 0.553 175.929 175.328 0.080 0.000 1.102 66 H CA 0.173 56.266 56.048 0.074 0.000 1.126 66 H CB -1.387 28.424 29.762 0.081 0.000 1.498 66 H HN 0.456 nan 8.280 nan 0.000 0.411 67 N N 0.203 118.985 118.700 0.137 0.000 2.609 67 N HA -0.058 4.683 4.740 0.000 0.000 0.190 67 N C 1.641 177.222 175.510 0.117 0.000 1.157 67 N CA 0.301 53.407 53.050 0.093 0.000 0.918 67 N CB 0.071 38.580 38.487 0.036 0.000 0.978 67 N HN 0.401 nan 8.380 nan 0.000 0.448 68 L N -0.234 121.094 121.223 0.174 0.000 2.275 68 L HA 0.014 4.354 4.340 0.000 0.000 0.215 68 L C 1.908 179.033 176.870 0.426 0.000 1.119 68 L CA 1.226 56.194 54.840 0.213 0.000 0.790 68 L CB -0.474 41.664 42.059 0.133 0.000 0.919 68 L HN 0.028 nan 8.230 nan 0.000 0.443 69 S N -0.865 115.060 115.700 0.375 0.000 2.341 69 S HA -0.091 4.379 4.470 0.000 0.000 0.216 69 S C 1.447 176.147 174.600 0.167 0.000 1.034 69 S CA 0.840 59.220 58.200 0.299 0.000 0.964 69 S CB -0.207 63.086 63.200 0.156 0.000 0.882 69 S HN 0.458 nan 8.310 nan 0.000 0.469 70 D N 2.187 122.651 120.400 0.107 0.000 2.239 70 D HA -0.111 4.529 4.640 0.000 0.000 0.202 70 D C 1.885 178.201 176.300 0.026 0.000 0.993 70 D CA 1.143 55.173 54.000 0.051 0.000 0.874 70 D CB -0.264 40.555 40.800 0.031 0.000 0.922 70 D HN 0.389 nan 8.370 nan 0.000 0.464 71 A N 0.460 123.295 122.820 0.025 0.000 1.840 71 A HA -0.098 4.222 4.320 0.000 0.000 0.214 71 A C 1.769 179.275 177.584 -0.131 0.000 1.198 71 A CA 0.808 52.781 52.037 -0.107 0.000 0.608 71 A CB -0.792 18.093 19.000 -0.192 0.000 0.839 71 A HN 0.127 nan 8.150 nan 0.000 0.443 72 F N 0.050 120.081 119.950 0.135 0.000 2.797 72 F HA 0.311 4.838 4.527 0.000 0.000 0.302 72 F C 1.791 177.632 175.800 0.068 0.000 1.130 72 F CA 0.320 58.409 58.000 0.148 0.000 1.387 72 F CB -0.291 38.885 39.000 0.293 0.000 1.107 72 F HN 0.370 nan 8.300 nan 0.000 0.577 73 G N 1.425 110.322 108.800 0.162 0.000 2.323 73 G HA2 -0.310 3.650 3.960 0.000 0.000 0.292 73 G HA3 -0.310 3.650 3.960 0.000 0.000 0.292 73 G C 0.029 174.930 174.900 0.001 0.000 1.040 73 G CA 0.576 45.715 45.100 0.065 0.000 0.942 73 G HN 0.475 nan 8.290 nan 0.000 0.506 74 Q N -0.970 118.776 119.800 -0.090 0.000 2.295 74 Q HA 0.440 4.781 4.340 0.000 0.000 0.268 74 Q C -0.517 175.107 176.000 -0.626 0.000 1.010 74 Q CA -0.993 54.612 55.803 -0.330 0.000 0.856 74 Q CB 1.164 29.669 28.738 -0.387 0.000 1.349 74 Q HN 0.225 nan 8.270 nan 0.000 0.412 75 K N 3.631 123.756 120.400 -0.458 0.000 2.349 75 K HA 0.255 4.575 4.320 0.000 0.000 0.288 75 K C -1.362 174.949 176.600 -0.482 0.000 1.058 75 K CA 0.070 56.139 56.287 -0.362 0.000 0.953 75 K CB 0.302 32.699 32.500 -0.171 0.000 0.997 75 K HN 0.332 nan 8.250 nan 0.000 0.477 76 F N 1.406 121.339 119.950 -0.028 0.000 2.507 76 F HA 0.541 5.068 4.527 0.000 0.000 0.327 76 F C 1.048 176.792 175.800 -0.094 0.000 1.068 76 F CA -0.425 57.542 58.000 -0.055 0.000 0.965 76 F CB 1.981 40.951 39.000 -0.051 0.000 1.192 76 F HN 0.634 nan 8.300 nan 0.000 0.476 77 G N 0.634 109.500 108.800 0.111 0.000 3.247 77 G HA2 0.275 4.236 3.960 0.000 0.000 0.199 77 G HA3 0.275 4.236 3.960 0.000 0.000 0.199 77 G C -0.074 174.816 174.900 -0.016 0.000 1.172 77 G CA -0.609 44.492 45.100 0.001 0.000 0.844 77 G HN 0.525 nan 8.290 nan 0.000 0.619 78 K N -0.105 120.283 120.400 -0.020 0.000 2.418 78 K HA 0.143 4.463 4.320 0.000 0.000 0.195 78 K C 0.050 176.642 176.600 -0.014 0.000 1.035 78 K CA 0.430 56.706 56.287 -0.018 0.000 1.003 78 K CB 0.172 32.667 32.500 -0.008 0.000 0.793 78 K HN 0.232 nan 8.250 nan 0.000 0.494 79 E N 0.970 121.170 120.200 -0.001 0.000 2.200 79 E HA 0.154 4.504 4.350 0.000 0.000 0.283 79 E C -0.958 175.650 176.600 0.014 0.000 1.015 79 E CA -0.295 56.109 56.400 0.007 0.000 0.819 79 E CB 1.569 31.277 29.700 0.013 0.000 1.081 79 E HN 0.208 nan 8.360 nan 0.000 0.397 80 A N 5.420 128.241 122.820 0.002 0.000 2.476 80 A HA 0.101 4.421 4.320 0.000 0.000 0.275 80 A C 0.397 178.004 177.584 0.037 0.000 1.133 80 A CA 0.099 52.127 52.037 -0.016 0.000 0.797 80 A CB -0.050 18.937 19.000 -0.022 0.000 1.081 80 A HN 0.457 nan 8.150 nan 0.000 0.510 81 R N 1.511 122.051 120.500 0.066 0.000 2.700 81 R HA 0.619 4.959 4.340 0.000 0.000 0.253 81 R C -1.013 175.342 176.300 0.091 0.000 1.091 81 R CA -1.026 55.139 56.100 0.108 0.000 1.104 81 R CB 0.766 31.174 30.300 0.180 0.000 1.202 81 R HN 0.534 nan 8.270 nan 0.000 0.532 82 L N 1.413 122.690 121.223 0.091 0.000 2.276 82 L HA 0.182 4.522 4.340 0.000 0.000 0.286 82 L C -0.631 176.294 176.870 0.091 0.000 1.061 82 L CA -0.381 54.501 54.840 0.068 0.000 0.807 82 L CB 1.699 43.796 42.059 0.062 0.000 1.177 82 L HN 0.316 nan 8.230 nan 0.000 0.429 83 V N 5.620 125.549 119.914 0.025 0.000 2.557 83 V HA -0.058 4.062 4.120 0.000 0.000 0.301 83 V C 1.168 177.323 176.094 0.101 0.000 1.026 83 V CA -0.083 62.208 62.300 -0.015 0.000 1.137 83 V CB 0.203 31.762 31.823 -0.440 0.000 0.917 83 V HN 0.778 nan 8.190 nan 0.000 0.484 84 D N 5.172 125.618 120.400 0.076 0.000 2.154 84 D HA -0.177 4.463 4.640 0.000 0.000 0.190 84 D C 2.029 178.349 176.300 0.034 0.000 1.003 84 D CA 2.141 56.173 54.000 0.054 0.000 0.849 84 D CB -0.230 40.590 40.800 0.034 0.000 0.942 84 D HN 0.794 nan 8.370 nan 0.000 0.446 85 G N -1.714 107.094 108.800 0.014 0.000 3.124 85 G HA2 0.078 4.038 3.960 0.000 0.000 0.212 85 G HA3 0.078 4.038 3.960 0.000 0.000 0.212 85 G C -0.163 174.374 174.900 -0.604 0.000 1.181 85 G CA 0.095 45.012 45.100 -0.305 0.000 0.803 85 G HN 0.215 nan 8.290 nan 0.000 0.529 86 Y N -1.399 118.885 120.300 -0.026 0.000 2.634 86 Y HA 0.434 4.985 4.550 0.000 0.000 0.340 86 Y C 1.164 177.053 175.900 -0.018 0.000 1.058 86 Y CA -0.587 57.499 58.100 -0.023 0.000 1.081 86 Y CB 2.014 40.445 38.460 -0.047 0.000 1.295 86 Y HN 0.014 nan 8.280 nan 0.000 0.487 87 S N -1.154 114.636 115.700 0.150 0.000 2.554 87 S HA 0.013 4.483 4.470 0.000 0.000 0.227 87 S C 0.505 175.152 174.600 0.077 0.000 1.050 87 S CA 0.324 58.572 58.200 0.079 0.000 0.927 87 S CB 0.006 63.233 63.200 0.045 0.000 0.859 87 S HN 0.778 nan 8.310 nan 0.000 0.494 88 N N 0.792 119.550 118.700 0.096 0.000 2.159 88 N HA 0.249 4.989 4.740 0.000 0.000 0.217 88 N C -0.383 175.167 175.510 0.067 0.000 1.223 88 N CA -0.329 52.767 53.050 0.076 0.000 0.896 88 N CB 0.078 38.599 38.487 0.055 0.000 1.064 88 N HN 0.412 nan 8.380 nan 0.000 0.518 89 L N 1.441 122.679 121.223 0.025 0.000 2.280 89 L HA 0.598 4.938 4.340 0.000 0.000 0.287 89 L C -0.743 176.040 176.870 -0.145 0.000 1.023 89 L CA -0.123 54.645 54.840 -0.119 0.000 0.819 89 L CB 1.466 43.331 42.059 -0.324 0.000 1.212 89 L HN -0.008 nan 8.230 nan 0.000 0.420 90 S N 3.257 118.836 115.700 -0.203 0.000 2.638 90 S HA 0.984 5.455 4.470 0.000 0.000 0.302 90 S C -0.836 173.514 174.600 -0.416 0.000 1.096 90 S CA -0.426 57.631 58.200 -0.238 0.000 0.953 90 S CB 1.870 64.975 63.200 -0.158 0.000 1.107 90 S HN 0.904 nan 8.310 nan 0.000 0.503 91 A N 1.952 124.499 122.820 -0.454 0.000 2.455 91 A HA 0.819 5.139 4.320 0.000 0.000 0.300 91 A C -0.820 176.474 177.584 -0.483 0.000 1.040 91 A CA -0.865 50.782 52.037 -0.650 0.000 0.697 91 A CB 1.037 19.308 19.000 -1.216 0.000 1.265 91 A HN 0.872 nan 8.150 nan 0.000 0.407 92 M N 0.220 119.600 119.600 -0.367 0.000 2.619 92 M HA 0.804 5.284 4.480 0.000 0.000 0.297 92 M C -1.116 175.087 176.300 -0.162 0.000 1.229 92 M CA -0.412 54.770 55.300 -0.197 0.000 0.860 92 M CB 2.212 34.721 32.600 -0.153 0.000 1.741 92 M HN 0.474 nan 8.290 nan 0.000 0.462 93 E N 2.549 122.698 120.200 -0.085 0.000 2.186 93 E HA 0.445 4.795 4.350 0.000 0.000 0.255 93 E C -0.924 175.666 176.600 -0.016 0.000 0.881 93 E CA -0.692 55.675 56.400 -0.055 0.000 0.752 93 E CB 1.700 31.309 29.700 -0.152 0.000 1.176 93 E HN 0.520 nan 8.360 nan 0.000 0.421 94 I N 2.161 122.765 120.570 0.058 0.000 2.634 94 I HA 0.116 4.286 4.170 0.000 0.000 0.284 94 I C 0.345 176.572 176.117 0.183 0.000 1.124 94 I CA 0.059 61.429 61.300 0.118 0.000 1.417 94 I CB 0.233 38.354 38.000 0.202 0.000 1.396 94 I HN 0.407 nan 8.210 nan 0.000 0.571 95 D N 7.353 127.846 120.400 0.155 0.000 2.168 95 D HA 0.291 4.931 4.640 0.000 0.000 0.246 95 D C -1.544 174.857 176.300 0.169 0.000 1.050 95 D CA -1.352 52.747 54.000 0.165 0.000 0.857 95 D CB 2.038 42.905 40.800 0.112 0.000 1.169 95 D HN 0.248 nan 8.370 nan 0.000 0.453 96 P HA -0.081 nan 4.420 nan 0.000 0.215 96 P C -0.517 176.849 177.300 0.111 0.000 1.157 96 P CA 0.670 63.863 63.100 0.154 0.000 0.863 96 P CB 0.143 31.907 31.700 0.106 0.000 0.787 97 N N -1.956 116.790 118.700 0.076 0.000 2.746 97 N HA -0.115 4.626 4.740 0.000 0.000 0.250 97 N C 0.176 175.706 175.510 0.032 0.000 1.055 97 N CA -0.091 52.987 53.050 0.048 0.000 0.699 97 N CB -1.410 37.103 38.487 0.044 0.000 0.919 97 N HN 0.225 nan 8.380 nan 0.000 0.548 98 G N 0.300 109.118 108.800 0.030 0.000 2.403 98 G HA2 0.435 4.396 3.960 0.000 0.000 0.259 98 G HA3 0.435 4.396 3.960 0.000 0.000 0.259 98 G C 0.421 175.331 174.900 0.015 0.000 1.244 98 G CA 0.079 45.193 45.100 0.023 0.000 0.849 98 G HN 0.321 nan 8.290 nan 0.000 0.532 99 S N 1.776 117.487 115.700 0.017 0.000 2.730 99 S HA 0.384 4.854 4.470 0.000 0.000 0.284 99 S C 1.493 176.104 174.600 0.019 0.000 1.153 99 S CA -0.909 57.300 58.200 0.015 0.000 0.995 99 S CB 1.428 64.636 63.200 0.013 0.000 1.058 99 S HN 0.410 nan 8.310 nan 0.000 0.552 100 I N 0.712 121.292 120.570 0.017 0.000 2.286 100 I HA -0.189 3.981 4.170 0.000 0.000 0.248 100 I C 2.791 178.925 176.117 0.028 0.000 1.115 100 I CA 1.121 62.433 61.300 0.021 0.000 1.392 100 I CB -0.426 37.584 38.000 0.017 0.000 1.065 100 I HN 0.636 nan 8.210 nan 0.000 0.418 101 Q N 0.641 120.455 119.800 0.024 0.000 2.050 101 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 101 Q C 1.851 177.872 176.000 0.036 0.000 0.980 101 Q CA 1.714 57.534 55.803 0.027 0.000 0.840 101 Q CB -0.419 28.331 28.738 0.020 0.000 0.898 101 Q HN 0.464 nan 8.270 nan 0.000 0.424 102 D N 0.516 120.938 120.400 0.037 0.000 2.133 102 D HA -0.183 4.457 4.640 0.000 0.000 0.192 102 D C 1.870 178.212 176.300 0.071 0.000 1.001 102 D CA 0.855 54.885 54.000 0.049 0.000 0.844 102 D CB -0.220 40.607 40.800 0.045 0.000 0.944 102 D HN 0.080 nan 8.370 nan 0.000 0.447 103 L N 0.238 121.505 121.223 0.073 0.000 2.056 103 L HA -0.019 4.321 4.340 0.000 0.000 0.207 103 L C 2.102 179.037 176.870 0.107 0.000 1.078 103 L CA 1.271 56.178 54.840 0.111 0.000 0.749 103 L CB -0.505 41.604 42.059 0.084 0.000 0.901 103 L HN 0.096 nan 8.230 nan 0.000 0.433 104 L N -0.828 120.438 121.223 0.071 0.000 2.275 104 L HA -0.120 4.220 4.340 0.000 0.000 0.215 104 L C 2.305 179.203 176.870 0.046 0.000 1.119 104 L CA 0.863 55.736 54.840 0.056 0.000 0.790 104 L CB -0.677 41.407 42.059 0.040 0.000 0.919 104 L HN 0.338 nan 8.230 nan 0.000 0.443 105 A N -0.674 122.175 122.820 0.048 0.000 2.169 105 A HA 0.030 4.350 4.320 0.000 0.000 0.212 105 A C 1.496 179.100 177.584 0.034 0.000 1.153 105 A CA 0.572 52.632 52.037 0.038 0.000 0.756 105 A CB -0.206 18.817 19.000 0.038 0.000 0.813 105 A HN 0.435 nan 8.150 nan 0.000 0.471 126 D N 0.848 121.271 120.400 0.039 0.000 2.333 126 D HA -0.004 4.637 4.640 0.000 0.000 0.208 126 D C 1.062 177.423 176.300 0.101 0.000 0.984 126 D CA 0.395 54.455 54.000 0.100 0.000 0.873 126 D CB 0.153 41.007 40.800 0.090 0.000 0.935 126 D HN 0.038 nan 8.370 nan 0.000 0.521 127 L N 0.469 121.708 121.223 0.026 0.000 2.747 127 L HA 0.347 4.687 4.340 0.000 0.000 0.248 127 L C 1.685 178.543 176.870 -0.020 0.000 1.191 127 L CA 0.024 54.873 54.840 0.015 0.000 1.003 127 L CB -0.867 41.181 42.059 -0.019 0.000 1.235 127 L HN 0.230 nan 8.230 nan 0.000 0.426 128 A N -1.794 120.976 122.820 -0.084 0.000 2.063 128 A HA 0.132 4.452 4.320 0.000 0.000 0.211 128 A C 1.259 178.611 177.584 -0.387 0.000 1.177 128 A CA 0.361 52.224 52.037 -0.291 0.000 0.759 128 A CB -0.193 18.518 19.000 -0.481 0.000 0.857 128 A HN 0.287 nan 8.150 nan 0.000 0.468 129 F N 0.569 120.558 119.950 0.065 0.000 2.750 129 F HA 0.149 4.676 4.527 0.000 0.000 0.297 129 F C 1.963 177.806 175.800 0.072 0.000 1.138 129 F CA 0.324 58.352 58.000 0.046 0.000 1.346 129 F CB 0.220 39.228 39.000 0.013 0.000 0.965 129 F HN 0.237 nan 8.300 nan 0.000 0.514 130 S N -0.508 115.319 115.700 0.212 0.000 2.446 130 S HA 0.089 4.560 4.470 0.000 0.000 0.225 130 S C 0.743 175.424 174.600 0.135 0.000 1.016 130 S CA 0.265 58.600 58.200 0.225 0.000 0.943 130 S CB -0.100 63.177 63.200 0.128 0.000 0.786 130 S HN 0.067 nan 8.310 nan 0.000 0.508 131 I N 3.650 124.278 120.570 0.097 0.000 2.342 131 I HA 0.438 4.608 4.170 0.000 0.000 0.291 131 I C -2.664 173.519 176.117 0.111 0.000 1.010 131 I CA -2.689 58.660 61.300 0.083 0.000 1.308 131 I CB -0.040 37.997 38.000 0.061 0.000 1.400 131 I HN 0.030 nan 8.210 nan 0.000 0.488 132 P HA 0.250 nan 4.420 nan 0.000 0.275 132 P C 0.276 177.679 177.300 0.171 0.000 1.228 132 P CA -0.172 63.057 63.100 0.216 0.000 0.786 132 P CB 0.750 32.728 31.700 0.464 0.000 0.927 133 G N 0.404 109.282 108.800 0.129 0.000 2.504 133 G HA2 0.254 4.214 3.960 0.000 0.000 0.288 133 G HA3 0.254 4.214 3.960 0.000 0.000 0.288 133 G C 1.068 175.997 174.900 0.048 0.000 1.182 133 G CA -0.643 44.505 45.100 0.080 0.000 0.894 133 G HN 0.294 nan 8.290 nan 0.000 0.521 134 V N 0.571 120.504 119.914 0.031 0.000 2.407 134 V HA -0.146 3.975 4.120 0.000 0.000 0.248 134 V C 2.436 178.512 176.094 -0.031 0.000 1.055 134 V CA 2.138 64.441 62.300 0.006 0.000 1.049 134 V CB -0.360 31.470 31.823 0.011 0.000 0.662 134 V HN 0.642 nan 8.190 nan 0.000 0.455 135 D N -0.410 119.979 120.400 -0.019 0.000 2.097 135 D HA -0.179 4.461 4.640 0.000 0.000 0.197 135 D C 2.199 178.463 176.300 -0.060 0.000 0.984 135 D CA 1.534 55.516 54.000 -0.029 0.000 0.826 135 D CB -0.112 40.684 40.800 -0.007 0.000 0.973 135 D HN 0.613 nan 8.370 nan 0.000 0.460 136 E N 0.601 120.765 120.200 -0.060 0.000 2.110 136 E HA -0.156 4.195 4.350 0.000 0.000 0.193 136 E C 1.952 178.328 176.600 -0.373 0.000 0.988 136 E CA 1.052 57.393 56.400 -0.099 0.000 0.804 136 E CB 0.038 29.742 29.700 0.007 0.000 0.745 136 E HN 0.141 nan 8.360 nan 0.000 0.458 137 A N 0.926 123.436 122.820 -0.517 0.000 1.902 137 A HA -0.170 4.150 4.320 0.000 0.000 0.217 137 A C 2.220 179.537 177.584 -0.445 0.000 1.181 137 A CA 1.551 53.012 52.037 -0.961 0.000 0.623 137 A CB -0.522 18.236 19.000 -0.402 0.000 0.818 137 A HN 0.343 nan 8.150 nan 0.000 0.443 138 M N -0.862 118.613 119.600 -0.208 0.000 2.117 138 M HA -0.152 4.328 4.480 0.000 0.000 0.262 138 M C 2.570 178.824 176.300 -0.077 0.000 1.065 138 M CA 1.789 57.029 55.300 -0.101 0.000 1.114 138 M CB -0.193 32.371 32.600 -0.059 0.000 1.361 138 M HN 0.551 nan 8.290 nan 0.000 0.408 139 S N -0.064 115.593 115.700 -0.073 0.000 2.353 139 S HA -0.216 4.254 4.470 0.000 0.000 0.222 139 S C 1.745 176.354 174.600 0.016 0.000 1.035 139 S CA 1.545 59.734 58.200 -0.019 0.000 1.025 139 S CB -0.460 62.745 63.200 0.009 0.000 0.902 139 S HN 0.491 nan 8.310 nan 0.000 0.440 140 F N 2.275 122.141 119.950 -0.140 0.000 2.126 140 F HA -0.021 4.506 4.527 0.000 0.000 0.299 140 F C 2.357 178.152 175.800 -0.008 0.000 1.096 140 F CA 1.274 59.251 58.000 -0.037 0.000 1.255 140 F CB -0.895 38.107 39.000 0.003 0.000 0.997 140 F HN 0.289 nan 8.300 nan 0.000 0.479 141 A N -0.066 122.769 122.820 0.025 0.000 1.908 141 A HA -0.190 4.130 4.320 0.000 0.000 0.218 141 A C 2.166 179.703 177.584 -0.077 0.000 1.181 141 A CA 1.784 53.808 52.037 -0.022 0.000 0.627 141 A CB -0.735 18.270 19.000 0.008 0.000 0.818 141 A HN 0.431 nan 8.150 nan 0.000 0.445 142 E N -0.187 119.974 120.200 -0.065 0.000 2.153 142 E HA -0.114 4.237 4.350 0.000 0.000 0.194 142 E C 2.167 178.716 176.600 -0.085 0.000 0.988 142 E CA 1.292 57.657 56.400 -0.059 0.000 0.811 142 E CB -0.385 29.292 29.700 -0.039 0.000 0.746 142 E HN 0.438 nan 8.360 nan 0.000 0.466 143 V N 1.387 121.216 119.914 -0.143 0.000 2.323 143 V HA -0.204 3.916 4.120 0.000 0.000 0.244 143 V C 2.534 178.511 176.094 -0.196 0.000 1.041 143 V CA 1.101 63.296 62.300 -0.176 0.000 1.025 143 V CB -0.466 31.215 31.823 -0.237 0.000 0.656 143 V HN 0.192 nan 8.190 nan 0.000 0.451 144 L N -0.265 120.785 121.223 -0.289 0.000 2.079 144 L HA -0.243 4.097 4.340 0.000 0.000 0.210 144 L C 2.600 179.446 176.870 -0.040 0.000 1.081 144 L CA 1.755 56.505 54.840 -0.151 0.000 0.752 144 L CB -0.551 41.405 42.059 -0.172 0.000 0.896 144 L HN 0.311 nan 8.230 nan 0.000 0.433 145 K N -0.315 120.054 120.400 -0.053 0.000 2.002 145 K HA -0.229 4.092 4.320 0.000 0.000 0.209 145 K C 2.184 178.775 176.600 -0.014 0.000 1.048 145 K CA 1.534 57.808 56.287 -0.022 0.000 0.930 145 K CB -0.051 32.433 32.500 -0.026 0.000 0.714 145 K HN 0.315 nan 8.250 nan 0.000 0.438 146 Q N 0.043 119.827 119.800 -0.027 0.000 2.014 146 Q HA -0.202 4.138 4.340 0.000 0.000 0.207 146 Q C 2.071 178.074 176.000 0.005 0.000 0.993 146 Q CA 2.085 57.880 55.803 -0.015 0.000 0.850 146 Q CB -0.165 28.558 28.738 -0.025 0.000 0.916 146 Q HN 0.159 nan 8.270 nan 0.000 0.417 147 V N 1.165 121.082 119.914 0.005 0.000 2.469 147 V HA -0.283 3.837 4.120 0.000 0.000 0.251 147 V C 2.231 178.356 176.094 0.052 0.000 1.064 147 V CA 1.857 64.179 62.300 0.037 0.000 1.066 147 V CB -0.528 31.309 31.823 0.024 0.000 0.667 147 V HN 0.331 nan 8.190 nan 0.000 0.461 148 K N -0.181 120.243 120.400 0.041 0.000 2.097 148 K HA -0.134 4.186 4.320 0.000 0.000 0.205 148 K C 2.386 178.990 176.600 0.006 0.000 1.050 148 K CA 1.464 57.770 56.287 0.032 0.000 0.938 148 K CB -0.114 32.412 32.500 0.043 0.000 0.718 148 K HN 0.450 nan 8.250 nan 0.000 0.442 149 S N 1.337 117.039 115.700 0.002 0.000 2.382 149 S HA -0.077 4.393 4.470 0.000 0.000 0.228 149 S C 1.727 176.306 174.600 -0.035 0.000 1.027 149 S CA 0.933 59.124 58.200 -0.015 0.000 0.991 149 S CB -0.119 63.073 63.200 -0.012 0.000 0.823 149 S HN 0.276 nan 8.310 nan 0.000 0.469 150 L N 1.251 122.461 121.223 -0.021 0.000 2.362 150 L HA 0.033 4.373 4.340 0.000 0.000 0.219 150 L C 0.612 177.359 176.870 -0.204 0.000 1.134 150 L CA 0.195 54.984 54.840 -0.085 0.000 0.807 150 L CB -0.584 41.505 42.059 0.050 0.000 0.927 150 L HN 0.134 nan 8.230 nan 0.000 0.447 151 S N -0.673 114.963 115.700 -0.106 0.000 3.572 151 S HA -0.213 4.257 4.470 0.000 0.000 0.394 151 S C -0.217 174.266 174.600 -0.196 0.000 0.923 151 S CA 0.234 58.360 58.200 -0.123 0.000 1.291 151 S CB -1.525 61.602 63.200 -0.121 0.000 0.914 151 S HN 0.249 nan 8.310 nan 0.000 0.545 152 Y N 0.606 120.834 120.300 -0.121 0.000 2.319 152 Y HA 0.276 4.827 4.550 0.000 0.000 0.328 152 Y C 1.564 177.368 175.900 -0.161 0.000 1.133 152 Y CA -0.193 57.825 58.100 -0.138 0.000 1.265 152 Y CB 0.612 38.974 38.460 -0.164 0.000 1.218 152 Y HN 0.408 nan 8.280 nan 0.000 0.508 153 E N 1.840 122.048 120.200 0.013 0.000 2.038 153 E HA -0.123 4.227 4.350 0.000 0.000 0.195 153 E C -0.398 176.142 176.600 -0.100 0.000 1.000 153 E CA 1.373 57.745 56.400 -0.047 0.000 0.803 153 E CB 0.128 29.808 29.700 -0.034 0.000 0.750 153 E HN 0.350 nan 8.360 nan 0.000 0.448 154 V N -0.504 119.343 119.914 -0.112 0.000 3.078 154 V HA 0.463 4.583 4.120 0.000 0.000 0.311 154 V C -1.376 174.565 176.094 -0.256 0.000 1.138 154 V CA -0.904 61.276 62.300 -0.200 0.000 1.007 154 V CB 1.916 33.658 31.823 -0.136 0.000 1.045 154 V HN 0.168 nan 8.190 nan 0.000 0.432 155 I N 4.587 124.944 120.570 -0.355 0.000 2.468 155 I HA 0.401 4.571 4.170 0.000 0.000 0.285 155 I C -0.689 175.317 176.117 -0.185 0.000 1.039 155 I CA -0.823 60.275 61.300 -0.337 0.000 1.074 155 I CB 2.004 39.687 38.000 -0.528 0.000 1.228 155 I HN 0.270 nan 8.210 nan 0.000 0.436 156 V N 6.672 126.492 119.914 -0.155 0.000 2.461 156 V HA 0.172 4.293 4.120 0.000 0.000 0.275 156 V C -0.374 175.698 176.094 -0.037 0.000 1.047 156 V CA -0.092 62.155 62.300 -0.087 0.000 0.955 156 V CB 1.119 32.886 31.823 -0.092 0.000 0.988 156 V HN 0.470 nan 8.190 nan 0.000 0.471 157 F N 3.902 123.784 119.950 -0.112 0.000 2.307 157 F HA 0.350 4.878 4.527 0.000 0.000 0.369 157 F C 0.512 176.343 175.800 0.052 0.000 1.076 157 F CA -0.873 57.118 58.000 -0.015 0.000 1.149 157 F CB 0.740 39.683 39.000 -0.094 0.000 1.410 157 F HN 0.561 nan 8.300 nan 0.000 0.481 158 D N 4.281 124.778 120.400 0.160 0.000 2.357 158 D HA 0.025 4.665 4.640 0.000 0.000 0.265 158 D C 0.496 176.982 176.300 0.310 0.000 1.334 158 D CA 0.227 54.325 54.000 0.163 0.000 0.984 158 D CB 0.571 41.405 40.800 0.056 0.000 1.077 158 D HN 0.501 nan 8.370 nan 0.000 0.514 159 T N 0.618 115.387 114.554 0.357 0.000 2.754 159 T HA 0.515 4.865 4.350 0.000 0.000 0.286 159 T C 0.396 175.234 174.700 0.230 0.000 0.997 159 T CA -0.887 61.447 62.100 0.390 0.000 0.982 159 T CB 1.170 70.219 68.868 0.303 0.000 1.027 159 T HN 0.346 nan 8.240 nan 0.000 0.529 160 A N 2.073 125.014 122.820 0.201 0.000 2.302 160 A HA 0.536 4.856 4.320 0.000 0.000 0.295 160 A C -1.934 175.694 177.584 0.073 0.000 1.235 160 A CA -1.833 50.276 52.037 0.120 0.000 0.876 160 A CB -0.130 18.937 19.000 0.113 0.000 1.133 160 A HN 0.686 nan 8.150 nan 0.000 0.533 161 P HA 0.027 nan 4.420 nan 0.000 0.271 161 P C 0.599 177.908 177.300 0.016 0.000 1.535 161 P CA 0.649 63.767 63.100 0.030 0.000 0.820 161 P CB -0.308 31.405 31.700 0.022 0.000 1.606 162 T N -5.147 109.423 114.554 0.025 0.000 2.898 162 T HA 0.432 4.782 4.350 0.000 0.000 0.283 162 T C 1.667 176.347 174.700 -0.034 0.000 1.059 162 T CA -0.094 62.024 62.100 0.030 0.000 0.958 162 T CB 0.084 69.019 68.868 0.112 0.000 1.594 162 T HN -0.052 nan 8.240 nan 0.000 0.598 163 G N -1.177 107.572 108.800 -0.085 0.000 2.744 163 G HA2 0.034 3.994 3.960 0.000 0.000 0.211 163 G HA3 0.034 3.994 3.960 0.000 0.000 0.211 163 G C 0.813 175.393 174.900 -0.533 0.000 1.143 163 G CA 0.046 44.951 45.100 -0.324 0.000 0.788 163 G HN 0.872 nan 8.290 nan 0.000 0.534 164 H N 0.075 119.096 119.070 -0.081 0.000 2.481 164 H HA 0.169 4.726 4.556 0.000 0.000 0.273 164 H C 1.342 176.545 175.328 -0.209 0.000 1.145 164 H CA 0.110 56.078 56.048 -0.132 0.000 0.964 164 H CB 0.183 29.892 29.762 -0.089 0.000 1.722 164 H HN 0.100 nan 8.280 nan 0.000 0.573 165 T N 0.869 115.334 114.554 -0.148 0.000 2.665 165 T HA -0.116 4.234 4.350 0.000 0.000 0.268 165 T C 1.651 176.056 174.700 -0.492 0.000 1.035 165 T CA 1.032 63.019 62.100 -0.188 0.000 1.151 165 T CB 0.073 68.855 68.868 -0.143 0.000 0.862 165 T HN 0.339 nan 8.240 nan 0.000 0.438 166 L N 1.189 122.022 121.223 -0.651 0.000 2.984 166 L HA 0.360 4.701 4.340 0.000 0.000 0.246 166 L C 2.109 178.328 176.870 -1.086 0.000 1.268 166 L CA -0.253 53.905 54.840 -1.137 0.000 1.054 166 L CB -0.140 41.383 42.059 -0.894 0.000 1.393 166 L HN 0.138 nan 8.230 nan 0.000 0.532 167 R N 1.363 121.376 120.500 -0.811 0.000 2.148 167 R HA -0.170 4.170 4.340 0.000 0.000 0.227 167 R C 2.025 177.811 176.300 -0.857 0.000 1.103 167 R CA 1.653 57.411 56.100 -0.569 0.000 0.983 167 R CB -0.209 29.934 30.300 -0.263 0.000 0.874 167 R HN 0.431 nan 8.270 nan 0.000 0.451 168 F N 0.055 119.501 119.950 -0.839 0.000 2.451 168 F HA 0.051 4.579 4.527 0.000 0.000 0.299 168 F C 1.461 176.687 175.800 -0.957 0.000 1.101 168 F CA 0.274 57.432 58.000 -1.403 0.000 1.436 168 F CB -0.705 37.727 39.000 -0.947 0.000 1.074 168 F HN -0.083 nan 8.300 nan 0.000 0.553 169 L N 0.221 121.108 121.223 -0.560 0.000 2.622 169 L HA -0.056 4.285 4.340 0.000 0.000 0.233 169 L C 1.839 178.607 176.870 -0.169 0.000 1.156 169 L CA 0.749 55.382 54.840 -0.345 0.000 0.866 169 L CB -0.675 40.793 42.059 -0.984 0.000 0.980 169 L HN 0.338 nan 8.230 nan 0.000 0.448 170 Q N -1.476 118.177 119.800 -0.245 0.000 2.356 170 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 170 Q C 1.708 177.781 176.000 0.122 0.000 0.901 170 Q CA 0.160 55.947 55.803 -0.026 0.000 0.938 170 Q CB 0.241 28.961 28.738 -0.030 0.000 1.081 170 Q HN 0.342 nan 8.270 nan 0.000 0.517 171 F N 1.349 121.335 119.950 0.060 0.000 2.161 171 F HA -0.078 4.449 4.527 0.000 0.000 0.300 171 F C -0.613 175.229 175.800 0.069 0.000 1.089 171 F CA 0.299 58.343 58.000 0.073 0.000 1.282 171 F CB -1.965 37.099 39.000 0.105 0.000 1.010 171 F HN 0.095 nan 8.300 nan 0.000 0.485 172 P HA -0.128 nan 4.420 nan 0.000 0.214 172 P C 1.775 179.148 177.300 0.121 0.000 1.163 172 P CA 2.758 65.947 63.100 0.148 0.000 0.883 172 P CB -0.456 31.309 31.700 0.109 0.000 0.788 173 T N -3.056 111.568 114.554 0.118 0.000 2.915 173 T HA -0.070 4.280 4.350 0.000 0.000 0.269 173 T C 1.830 176.587 174.700 0.095 0.000 1.071 173 T CA 0.935 63.089 62.100 0.091 0.000 1.132 173 T CB -1.455 67.460 68.868 0.079 0.000 0.878 173 T HN -0.133 nan 8.240 nan 0.000 0.479 174 V N 1.325 121.318 119.914 0.132 0.000 2.379 174 V HA 0.016 4.136 4.120 0.000 0.000 0.245 174 V C 2.665 178.813 176.094 0.088 0.000 1.044 174 V CA 1.261 63.634 62.300 0.122 0.000 1.036 174 V CB -0.598 31.333 31.823 0.181 0.000 0.664 174 V HN 0.451 nan 8.190 nan 0.000 0.453 175 L N -0.575 120.703 121.223 0.093 0.000 2.156 175 L HA -0.112 4.228 4.340 0.000 0.000 0.208 175 L C 2.510 179.408 176.870 0.047 0.000 1.095 175 L CA 1.301 56.176 54.840 0.059 0.000 0.770 175 L CB -0.451 41.643 42.059 0.058 0.000 0.914 175 L HN 0.377 nan 8.230 nan 0.000 0.439 176 E N 0.276 120.509 120.200 0.053 0.000 2.072 176 E HA -0.210 4.140 4.350 0.000 0.000 0.191 176 E C 2.157 178.777 176.600 0.035 0.000 0.985 176 E CA 1.073 57.498 56.400 0.041 0.000 0.801 176 E CB 0.108 29.833 29.700 0.042 0.000 0.750 176 E HN 0.349 nan 8.360 nan 0.000 0.452 177 K N 0.324 120.747 120.400 0.039 0.000 2.097 177 K HA -0.130 4.191 4.320 0.000 0.000 0.206 177 K C 2.154 178.771 176.600 0.028 0.000 1.049 177 K CA 1.082 57.388 56.287 0.033 0.000 0.933 177 K CB -0.110 32.412 32.500 0.037 0.000 0.717 177 K HN 0.058 nan 8.250 nan 0.000 0.442 178 A N 1.323 124.161 122.820 0.030 0.000 1.873 178 A HA -0.138 4.182 4.320 0.000 0.000 0.215 178 A C 2.073 179.667 177.584 0.016 0.000 1.186 178 A CA 1.102 53.152 52.037 0.022 0.000 0.616 178 A CB -0.490 18.522 19.000 0.021 0.000 0.823 178 A HN 0.257 nan 8.150 nan 0.000 0.442 179 L N -0.630 120.604 121.223 0.018 0.000 2.275 179 L HA 0.026 4.366 4.340 0.000 0.000 0.215 179 L C 2.446 179.325 176.870 0.014 0.000 1.119 179 L CA 1.741 56.589 54.840 0.013 0.000 0.790 179 L CB -0.429 41.639 42.059 0.015 0.000 0.919 179 L HN 0.337 nan 8.230 nan 0.000 0.443 180 A N -0.267 122.563 122.820 0.017 0.000 1.855 180 A HA -0.155 4.165 4.320 0.000 0.000 0.213 180 A C 2.290 179.883 177.584 0.015 0.000 1.195 180 A CA 1.361 53.407 52.037 0.016 0.000 0.610 180 A CB -0.572 18.439 19.000 0.018 0.000 0.837 180 A HN 0.371 nan 8.150 nan 0.000 0.444 181 K N -0.527 119.883 120.400 0.016 0.000 2.281 181 K HA -0.072 4.249 4.320 0.000 0.000 0.203 181 K C 1.505 178.113 176.600 0.012 0.000 1.046 181 K CA 1.266 57.562 56.287 0.015 0.000 0.938 181 K CB -0.406 32.103 32.500 0.015 0.000 0.737 181 K HN 0.319 nan 8.250 nan 0.000 0.458 182 L N -0.342 120.887 121.223 0.009 0.000 2.162 182 L HA 0.115 4.455 4.340 0.000 0.000 0.205 182 L C 2.218 179.091 176.870 0.004 0.000 1.086 182 L CA 1.341 56.183 54.840 0.003 0.000 0.778 182 L CB -0.582 41.476 42.059 -0.002 0.000 0.928 182 L HN 0.239 nan 8.230 nan 0.000 0.446 183 S N -1.269 114.436 115.700 0.009 0.000 2.395 183 S HA -0.189 4.281 4.470 0.000 0.000 0.225 183 S C 1.900 176.511 174.600 0.018 0.000 1.027 183 S CA 0.861 59.068 58.200 0.012 0.000 0.965 183 S CB -0.207 63.000 63.200 0.012 0.000 0.812 183 S HN 0.563 nan 8.310 nan 0.000 0.482 184 Q N -0.260 119.551 119.800 0.018 0.000 2.443 184 Q HA -0.091 4.250 4.340 0.000 0.000 0.213 184 Q C 1.361 177.378 176.000 0.028 0.000 0.982 184 Q CA 0.917 56.733 55.803 0.022 0.000 0.894 184 Q CB -0.014 28.736 28.738 0.019 0.000 0.947 184 Q HN 0.467 nan 8.270 nan 0.000 0.480 185 L N -0.783 120.456 121.223 0.027 0.000 2.664 185 L HA 0.140 4.480 4.340 0.000 0.000 0.233 185 L C 1.853 178.751 176.870 0.046 0.000 1.113 185 L CA 0.402 55.263 54.840 0.035 0.000 0.896 185 L CB 0.490 42.561 42.059 0.020 0.000 1.163 185 L HN -0.004 nan 8.230 nan 0.000 0.497 186 S N -1.741 113.981 115.700 0.038 0.000 2.478 186 S HA -0.049 4.421 4.470 0.000 0.000 0.222 186 S C 1.935 176.584 174.600 0.081 0.000 1.008 186 S CA 1.135 59.363 58.200 0.046 0.000 0.928 186 S CB 0.039 63.254 63.200 0.024 0.000 0.781 186 S HN 0.493 nan 8.310 nan 0.000 0.518 187 S N 1.126 116.866 115.700 0.065 0.000 2.447 187 S HA 0.043 4.514 4.470 0.000 0.000 0.233 187 S C 0.849 175.496 174.600 0.079 0.000 1.006 187 S CA 0.603 58.840 58.200 0.062 0.000 0.957 187 S CB -0.209 63.016 63.200 0.042 0.000 0.773 187 S HN 0.452 nan 8.310 nan 0.000 0.507 188 Q N 0.194 120.059 119.800 0.108 0.000 2.823 188 Q HA 0.626 4.966 4.340 0.000 0.000 0.370 188 Q C -0.857 175.280 176.000 0.229 0.000 1.110 188 Q CA -0.028 55.846 55.803 0.118 0.000 0.990 188 Q CB -0.297 28.503 28.738 0.104 0.000 1.383 188 Q HN 0.411 nan 8.270 nan 0.000 0.430 196 I N 2.055 122.621 120.570 -0.007 0.000 2.584 196 I HA 0.014 4.184 4.170 0.000 0.000 0.255 196 I C 1.874 177.993 176.117 0.004 0.000 1.145 196 I CA 0.577 61.876 61.300 -0.002 0.000 1.462 196 I CB -0.162 37.834 38.000 -0.006 0.000 1.102 196 I HN 0.576 nan 8.210 nan 0.000 0.433 197 L N 1.031 122.255 121.223 0.003 0.000 2.450 197 L HA -0.145 4.195 4.340 0.000 0.000 0.225 197 L C 1.747 178.629 176.870 0.019 0.000 1.145 197 L CA 0.893 55.738 54.840 0.009 0.000 0.801 197 L CB -1.292 40.773 42.059 0.009 0.000 0.924 197 L HN 0.529 nan 8.230 nan 0.000 0.447 198 G N 0.088 108.902 108.800 0.023 0.000 2.611 198 G HA2 -0.462 3.499 3.960 0.000 0.000 0.301 198 G HA3 -0.462 3.499 3.960 0.000 0.000 0.301 198 G C 0.842 175.765 174.900 0.038 0.000 1.233 198 G CA 0.526 45.643 45.100 0.028 0.000 0.993 198 G HN 0.414 nan 8.290 nan 0.000 0.553 199 A N -0.039 122.799 122.820 0.031 0.000 2.248 199 A HA 0.229 4.549 4.320 0.000 0.000 0.210 199 A C 2.081 179.687 177.584 0.037 0.000 1.174 199 A CA 1.827 53.883 52.037 0.033 0.000 0.750 199 A CB -0.248 18.766 19.000 0.022 0.000 0.780 199 A HN 0.557 nan 8.150 nan 0.000 0.478 200 R N -1.109 119.413 120.500 0.038 0.000 2.507 200 R HA 0.147 4.487 4.340 0.000 0.000 0.298 200 R C 1.476 177.808 176.300 0.053 0.000 0.999 200 R CA 0.437 56.560 56.100 0.039 0.000 1.082 200 R CB 0.318 30.633 30.300 0.026 0.000 1.246 200 R HN 0.388 nan 8.270 nan 0.000 0.553 201 G N -0.019 108.826 108.800 0.076 0.000 2.833 201 G HA2 0.046 4.007 3.960 0.000 0.000 0.210 201 G HA3 0.046 4.007 3.960 0.000 0.000 0.210 201 G C 0.731 175.774 174.900 0.238 0.000 1.139 201 G CA 0.061 45.224 45.100 0.106 0.000 0.771 201 G HN 0.289 nan 8.290 nan 0.000 0.535 202 G N 0.070 108.991 108.800 0.202 0.000 2.684 202 G HA2 0.417 4.377 3.960 0.000 0.000 0.255 202 G HA3 0.417 4.377 3.960 0.000 0.000 0.255 202 G C 0.095 175.106 174.900 0.185 0.000 1.219 202 G CA -0.661 44.559 45.100 0.200 0.000 0.901 202 G HN 0.274 nan 8.290 nan 0.000 0.548 203 L N 1.034 122.308 121.223 0.086 0.000 2.483 203 L HA 0.172 4.512 4.340 0.000 0.000 0.276 203 L C -1.652 175.250 176.870 0.054 0.000 1.213 203 L CA -1.256 53.634 54.840 0.082 0.000 0.843 203 L CB 0.217 42.269 42.059 -0.011 0.000 1.107 203 L HN 0.304 nan 8.230 nan 0.000 0.487 204 P HA 0.182 nan 4.420 nan 0.000 0.271 204 P C 0.672 177.984 177.300 0.020 0.000 1.216 204 P CA 0.256 63.377 63.100 0.035 0.000 0.776 204 P CB 1.122 32.843 31.700 0.035 0.000 0.881 205 G N 1.427 110.235 108.800 0.013 0.000 2.213 205 G HA2 -0.080 3.880 3.960 0.000 0.000 0.236 205 G HA3 -0.080 3.880 3.960 0.000 0.000 0.236 205 G C 0.885 175.783 174.900 -0.003 0.000 0.991 205 G CA 0.264 45.367 45.100 0.005 0.000 0.629 205 G HN 1.090 nan 8.290 nan 0.000 0.517 206 G N -0.964 107.832 108.800 -0.005 0.000 2.205 206 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 206 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 206 G C 0.366 175.246 174.900 -0.034 0.000 0.980 206 G CA 1.260 46.351 45.100 -0.014 0.000 0.632 206 G HN 1.523 nan 8.290 nan 0.000 0.533 207 Q N 0.564 120.339 119.800 -0.041 0.000 2.315 207 Q HA 0.391 4.731 4.340 0.000 0.000 0.289 207 Q C 0.287 176.225 176.000 -0.104 0.000 1.044 207 Q CA 0.360 56.127 55.803 -0.061 0.000 0.920 207 Q CB 0.491 29.196 28.738 -0.056 0.000 1.214 207 Q HN 0.349 nan 8.270 nan 0.000 0.392 208 N N 3.104 121.743 118.700 -0.102 0.000 2.527 208 N HA 0.143 4.883 4.740 0.000 0.000 0.236 208 N C 0.119 175.541 175.510 -0.148 0.000 0.999 208 N CA -0.076 52.889 53.050 -0.141 0.000 0.935 208 N CB 0.429 38.860 38.487 -0.094 0.000 1.132 208 N HN 0.699 nan 8.380 nan 0.000 0.511 209 I N 1.328 121.765 120.570 -0.221 0.000 2.127 209 I HA -0.271 3.899 4.170 0.000 0.000 0.241 209 I C 0.878 176.931 176.117 -0.107 0.000 1.075 209 I CA 1.226 62.426 61.300 -0.167 0.000 1.334 209 I CB 0.035 37.909 38.000 -0.210 0.000 1.040 209 I HN 0.509 nan 8.210 nan 0.000 0.405 210 D N 0.111 120.446 120.400 -0.108 0.000 2.310 210 D HA -0.191 4.449 4.640 0.000 0.000 0.212 210 D C 1.940 178.214 176.300 -0.045 0.000 0.965 210 D CA 0.934 54.900 54.000 -0.057 0.000 0.879 210 D CB -0.059 40.716 40.800 -0.041 0.000 0.921 210 D HN 0.499 nan 8.370 nan 0.000 0.510 211 E N 0.028 120.195 120.200 -0.055 0.000 2.250 211 E HA 0.010 4.361 4.350 0.000 0.000 0.192 211 E C 2.107 178.686 176.600 -0.035 0.000 0.986 211 E CA 0.027 56.402 56.400 -0.040 0.000 0.849 211 E CB 0.235 29.909 29.700 -0.043 0.000 0.797 211 E HN 0.178 nan 8.360 nan 0.000 0.482 212 L N 0.363 121.560 121.223 -0.042 0.000 2.162 212 L HA -0.066 4.274 4.340 0.000 0.000 0.205 212 L C 2.274 179.129 176.870 -0.025 0.000 1.086 212 L CA 0.122 54.942 54.840 -0.033 0.000 0.778 212 L CB -0.132 41.904 42.059 -0.038 0.000 0.928 212 L HN 0.210 nan 8.230 nan 0.000 0.446 213 L N -0.206 121.001 121.223 -0.027 0.000 2.349 213 L HA -0.224 4.116 4.340 0.000 0.000 0.220 213 L C 2.481 179.344 176.870 -0.011 0.000 1.130 213 L CA 1.665 56.495 54.840 -0.017 0.000 0.791 213 L CB -0.444 41.606 42.059 -0.016 0.000 0.918 213 L HN 0.304 nan 8.230 nan 0.000 0.444 214 Q N -1.254 118.538 119.800 -0.014 0.000 2.061 214 Q HA -0.164 4.176 4.340 0.000 0.000 0.195 214 Q C 2.186 178.180 176.000 -0.009 0.000 0.967 214 Q CA 1.113 56.910 55.803 -0.010 0.000 0.829 214 Q CB -0.068 28.664 28.738 -0.011 0.000 0.900 214 Q HN 0.388 nan 8.270 nan 0.000 0.450 215 K N 0.430 120.823 120.400 -0.012 0.000 2.044 215 K HA -0.206 4.115 4.320 0.000 0.000 0.210 215 K C 1.995 178.590 176.600 -0.009 0.000 1.049 215 K CA 1.690 57.970 56.287 -0.012 0.000 0.927 215 K CB -0.140 32.352 32.500 -0.015 0.000 0.713 215 K HN 0.058 nan 8.250 nan 0.000 0.443 216 M N 1.013 120.609 119.600 -0.008 0.000 2.117 216 M HA -0.139 4.341 4.480 0.000 0.000 0.262 216 M C 1.881 178.182 176.300 0.002 0.000 1.065 216 M CA 1.654 56.952 55.300 -0.003 0.000 1.114 216 M CB -0.112 32.487 32.600 -0.003 0.000 1.361 216 M HN -0.006 nan 8.290 nan 0.000 0.408 217 E N -0.674 119.526 120.200 0.001 0.000 2.077 217 E HA -0.169 4.181 4.350 0.000 0.000 0.193 217 E C 2.178 178.780 176.600 0.004 0.000 0.989 217 E CA 1.532 57.934 56.400 0.004 0.000 0.800 217 E CB -0.543 29.159 29.700 0.003 0.000 0.746 217 E HN 0.560 nan 8.360 nan 0.000 0.452 218 S N -0.189 115.511 115.700 0.001 0.000 2.368 218 S HA -0.065 4.405 4.470 0.000 0.000 0.225 218 S C 2.118 176.718 174.600 0.001 0.000 1.030 218 S CA 0.814 59.014 58.200 -0.000 0.000 0.999 218 S CB -0.128 63.070 63.200 -0.003 0.000 0.844 218 S HN 0.245 nan 8.310 nan 0.000 0.459 219 L N 0.645 121.868 121.223 -0.000 0.000 2.217 219 L HA 0.083 4.423 4.340 0.000 0.000 0.211 219 L C 2.967 179.844 176.870 0.012 0.000 1.107 219 L CA 0.850 55.691 54.840 0.001 0.000 0.783 219 L CB -0.457 41.599 42.059 -0.005 0.000 0.919 219 L HN 0.298 nan 8.230 nan 0.000 0.442 220 R N 0.453 120.961 120.500 0.014 0.000 2.092 220 R HA -0.184 4.156 4.340 0.000 0.000 0.231 220 R C 2.137 178.448 176.300 0.019 0.000 1.119 220 R CA 1.431 57.544 56.100 0.023 0.000 0.970 220 R CB 0.023 30.336 30.300 0.022 0.000 0.864 220 R HN 0.399 nan 8.270 nan 0.000 0.440 221 E N -0.717 119.490 120.200 0.012 0.000 2.107 221 E HA -0.114 4.237 4.350 0.000 0.000 0.191 221 E C 1.318 177.921 176.600 0.006 0.000 0.982 221 E CA 1.389 57.795 56.400 0.009 0.000 0.809 221 E CB 0.143 29.848 29.700 0.008 0.000 0.756 221 E HN 0.200 nan 8.360 nan 0.000 0.459 222 T N 1.667 116.224 114.554 0.004 0.000 2.708 222 T HA -0.112 4.239 4.350 0.000 0.000 0.266 222 T C 1.837 176.530 174.700 -0.012 0.000 1.037 222 T CA 0.873 62.973 62.100 -0.000 0.000 1.146 222 T CB -0.056 68.810 68.868 -0.003 0.000 0.865 222 T HN 0.150 nan 8.240 nan 0.000 0.435 223 I N 1.310 121.883 120.570 0.004 0.000 2.179 223 I HA -0.119 4.051 4.170 0.000 0.000 0.242 223 I C 2.623 178.719 176.117 -0.034 0.000 1.088 223 I CA 1.290 62.596 61.300 0.011 0.000 1.357 223 I CB -1.113 36.935 38.000 0.081 0.000 1.051 223 I HN 0.188 nan 8.210 nan 0.000 0.409 224 S N 0.145 115.838 115.700 -0.011 0.000 2.368 224 S HA -0.176 4.294 4.470 0.000 0.000 0.225 224 S C 1.814 176.390 174.600 -0.041 0.000 1.030 224 S CA 1.055 59.245 58.200 -0.017 0.000 0.999 224 S CB -0.111 63.093 63.200 0.006 0.000 0.844 224 S HN 0.427 nan 8.310 nan 0.000 0.459 225 E N 0.469 120.651 120.200 -0.031 0.000 2.021 225 E HA -0.166 4.184 4.350 0.000 0.000 0.200 225 E C 2.136 178.692 176.600 -0.073 0.000 1.015 225 E CA 1.662 58.050 56.400 -0.020 0.000 0.824 225 E CB -0.327 29.378 29.700 0.007 0.000 0.762 225 E HN 0.256 nan 8.360 nan 0.000 0.454 226 V N 2.143 121.966 119.914 -0.151 0.000 2.324 226 V HA -0.308 3.812 4.120 0.000 0.000 0.250 226 V C 2.243 177.897 176.094 -0.734 0.000 1.060 226 V CA 1.889 63.943 62.300 -0.409 0.000 1.042 226 V CB -0.688 30.828 31.823 -0.511 0.000 0.650 226 V HN 0.373 nan 8.190 nan 0.000 0.450 227 N N 0.489 118.895 118.700 -0.489 0.000 2.166 227 N HA -0.168 4.572 4.740 0.000 0.000 0.186 227 N C 1.931 177.377 175.510 -0.106 0.000 1.019 227 N CA 2.118 54.955 53.050 -0.355 0.000 0.856 227 N CB 0.004 38.416 38.487 -0.125 0.000 0.993 227 N HN 0.701 nan 8.380 nan 0.000 0.426 228 T N -1.972 112.551 114.554 -0.051 0.000 3.055 228 T HA 0.030 4.381 4.350 0.000 0.000 0.265 228 T C 1.751 176.497 174.700 0.076 0.000 1.111 228 T CA 0.583 62.703 62.100 0.033 0.000 1.118 228 T CB 0.055 68.943 68.868 0.034 0.000 0.909 228 T HN 0.213 nan 8.240 nan 0.000 0.501 229 Q N -0.338 119.496 119.800 0.055 0.000 2.049 229 Q HA 0.048 4.388 4.340 0.000 0.000 0.198 229 Q C 1.824 178.017 176.000 0.322 0.000 0.971 229 Q CA 1.056 56.970 55.803 0.185 0.000 0.833 229 Q CB -0.225 28.661 28.738 0.248 0.000 0.896 229 Q HN 0.453 nan 8.270 nan 0.000 0.434 230 F N 1.462 121.422 119.950 0.017 0.000 2.192 230 F HA -0.177 4.350 4.527 0.000 0.000 0.301 230 F C 1.734 177.606 175.800 0.121 0.000 1.079 230 F CA 1.261 59.299 58.000 0.064 0.000 1.303 230 F CB -0.278 38.735 39.000 0.022 0.000 1.024 230 F HN 0.007 nan 8.300 nan 0.000 0.494 231 K N -0.403 120.168 120.400 0.286 0.000 2.417 231 K HA -0.011 4.309 4.320 0.000 0.000 0.196 231 K C 0.335 177.029 176.600 0.156 0.000 1.023 231 K CA -0.091 56.311 56.287 0.193 0.000 1.122 231 K CB -0.136 32.452 32.500 0.148 0.000 0.850 231 K HN -0.032 nan 8.250 nan 0.000 0.521 232 N N 1.307 120.113 118.700 0.178 0.000 2.457 232 N HA 0.129 4.869 4.740 0.000 0.000 0.250 232 N C -2.274 173.327 175.510 0.151 0.000 0.982 232 N CA -2.426 50.711 53.050 0.145 0.000 0.941 232 N CB 1.621 40.192 38.487 0.140 0.000 1.120 232 N HN -0.220 nan 8.380 nan 0.000 0.505 233 P HA -0.061 nan 4.420 nan 0.000 0.216 233 P C 0.260 177.622 177.300 0.103 0.000 1.150 233 P CA 1.041 64.207 63.100 0.109 0.000 0.837 233 P CB 0.402 32.144 31.700 0.070 0.000 0.786 234 D N -1.744 118.708 120.400 0.086 0.000 2.309 234 D HA -0.065 4.575 4.640 0.000 0.000 0.212 234 D C 1.703 178.059 176.300 0.094 0.000 0.968 234 D CA 1.178 55.222 54.000 0.073 0.000 0.882 234 D CB -0.268 40.567 40.800 0.058 0.000 0.918 234 D HN 0.289 nan 8.370 nan 0.000 0.503 235 M N -1.161 118.521 119.600 0.136 0.000 2.538 235 M HA 0.075 4.555 4.480 0.000 0.000 0.259 235 M C -0.046 176.392 176.300 0.230 0.000 1.217 235 M CA 0.604 56.009 55.300 0.176 0.000 1.131 235 M CB 1.206 33.941 32.600 0.225 0.000 1.382 235 M HN -0.302 nan 8.290 nan 0.000 0.520 236 T N 0.212 114.907 114.554 0.234 0.000 2.991 236 T HA 0.420 4.770 4.350 0.000 0.000 0.303 236 T C -0.756 174.069 174.700 0.208 0.000 1.015 236 T CA -0.371 61.876 62.100 0.244 0.000 1.007 236 T CB 2.716 71.774 68.868 0.316 0.000 1.034 236 T HN 0.016 nan 8.240 nan 0.000 0.446 237 T N 1.880 116.544 114.554 0.183 0.000 2.883 237 T HA 0.780 5.130 4.350 0.000 0.000 0.296 237 T C -1.909 172.940 174.700 0.247 0.000 1.117 237 T CA -0.637 61.585 62.100 0.204 0.000 1.006 237 T CB 1.195 70.160 68.868 0.161 0.000 1.191 237 T HN 0.424 nan 8.240 nan 0.000 0.508 238 F N 2.643 122.639 119.950 0.077 0.000 2.493 238 F HA 0.705 5.232 4.527 0.000 0.000 0.329 238 F C -0.943 174.852 175.800 -0.008 0.000 1.126 238 F CA -0.609 57.446 58.000 0.091 0.000 0.937 238 F CB 1.560 40.581 39.000 0.035 0.000 1.146 238 F HN 0.319 nan 8.300 nan 0.000 0.442 239 V N 5.577 125.389 119.914 -0.170 0.000 2.347 239 V HA 0.232 4.352 4.120 0.000 0.000 0.280 239 V C -0.427 175.646 176.094 -0.034 0.000 1.021 239 V CA -0.776 61.476 62.300 -0.080 0.000 0.847 239 V CB 0.916 32.667 31.823 -0.120 0.000 0.990 239 V HN 0.864 nan 8.190 nan 0.000 0.444 240 C N 5.523 124.895 119.300 0.120 0.000 2.452 240 C HA 0.641 5.101 4.460 0.000 0.000 0.379 240 C C 0.474 175.478 174.990 0.022 0.000 1.275 240 C CA -0.657 58.432 59.018 0.119 0.000 2.056 240 C CB 0.587 28.370 27.740 0.071 0.000 2.506 240 C HN 0.644 nan 8.230 nan 0.000 0.560 241 V N 2.669 122.593 119.914 0.018 0.000 2.667 241 V HA 0.781 4.902 4.120 0.000 0.000 0.308 241 V C 0.135 176.222 176.094 -0.012 0.000 1.048 241 V CA -0.302 62.000 62.300 0.005 0.000 0.928 241 V CB 1.445 33.276 31.823 0.013 0.000 1.004 241 V HN 1.187 nan 8.190 nan 0.000 0.444 242 C N 3.493 122.782 119.300 -0.018 0.000 3.307 242 C HA 0.723 5.183 4.460 0.000 0.000 0.333 242 C C -0.823 174.147 174.990 -0.034 0.000 1.291 242 C CA -0.957 58.038 59.018 -0.038 0.000 1.273 242 C CB 0.277 27.979 27.740 -0.064 0.000 1.580 242 C HN 0.787 nan 8.230 nan 0.000 0.481 243 I N 1.896 122.435 120.570 -0.051 0.000 2.797 243 I HA 0.543 4.713 4.170 0.000 0.000 0.310 243 I C 1.087 177.149 176.117 -0.091 0.000 0.990 243 I CA -0.336 60.929 61.300 -0.058 0.000 1.228 243 I CB 1.205 39.167 38.000 -0.063 0.000 1.406 243 I HN 0.950 nan 8.210 nan 0.000 0.534 244 A N 3.969 126.738 122.820 -0.085 0.000 3.056 244 A HA 0.302 4.622 4.320 0.000 0.000 0.274 244 A C -0.090 177.306 177.584 -0.313 0.000 1.661 244 A CA -0.132 51.833 52.037 -0.119 0.000 1.363 244 A CB -0.757 18.252 19.000 0.016 0.000 1.139 244 A HN 0.631 nan 8.150 nan 0.000 0.598 245 E N -0.667 119.266 120.200 -0.445 0.000 2.410 245 E HA 0.327 4.677 4.350 0.000 0.000 0.269 245 E C 0.086 176.303 176.600 -0.638 0.000 0.937 245 E CA -0.713 55.342 56.400 -0.575 0.000 0.793 245 E CB 0.846 30.421 29.700 -0.208 0.000 1.314 245 E HN 0.304 nan 8.360 nan 0.000 0.447 246 F N 1.068 120.679 119.950 -0.565 0.000 2.060 246 F HA -0.043 4.484 4.527 0.000 0.000 0.295 246 F C 1.963 177.718 175.800 -0.075 0.000 1.120 246 F CA 1.366 59.231 58.000 -0.224 0.000 1.205 246 F CB -0.116 38.884 39.000 -0.001 0.000 0.986 246 F HN 0.357 nan 8.300 nan 0.000 0.470 247 L N -0.634 120.620 121.223 0.050 0.000 2.263 247 L HA -0.249 4.091 4.340 0.000 0.000 0.216 247 L C 2.543 179.383 176.870 -0.050 0.000 1.111 247 L CA 1.471 56.319 54.840 0.014 0.000 0.773 247 L CB -0.710 41.391 42.059 0.071 0.000 0.906 247 L HN 0.267 nan 8.230 nan 0.000 0.439 248 S N -0.802 114.829 115.700 -0.115 0.000 2.441 248 S HA 0.019 4.489 4.470 0.000 0.000 0.224 248 S C 1.788 176.303 174.600 -0.142 0.000 1.043 248 S CA 0.071 58.206 58.200 -0.108 0.000 0.948 248 S CB 0.111 63.251 63.200 -0.100 0.000 0.810 248 S HN 0.166 nan 8.310 nan 0.000 0.504 249 L N 1.062 122.167 121.223 -0.196 0.000 2.131 249 L HA -0.008 4.332 4.340 0.000 0.000 0.210 249 L C 2.079 178.839 176.870 -0.183 0.000 1.092 249 L CA 1.651 56.395 54.840 -0.160 0.000 0.759 249 L CB -0.911 41.060 42.059 -0.148 0.000 0.903 249 L HN 0.509 nan 8.230 nan 0.000 0.435 250 Y N 0.475 120.505 120.300 -0.450 0.000 2.109 250 Y HA -0.253 4.297 4.550 0.000 0.000 0.285 250 Y C 2.572 178.338 175.900 -0.224 0.000 1.131 250 Y CA 1.880 59.727 58.100 -0.421 0.000 1.121 250 Y CB -0.208 37.886 38.460 -0.609 0.000 0.987 250 Y HN 0.173 nan 8.280 nan 0.000 0.495 251 E N -0.587 119.464 120.200 -0.248 0.000 2.331 251 E HA -0.132 4.218 4.350 0.000 0.000 0.199 251 E C 1.978 178.424 176.600 -0.257 0.000 1.008 251 E CA 1.661 57.895 56.400 -0.276 0.000 0.843 251 E CB -0.213 29.432 29.700 -0.093 0.000 0.761 251 E HN 0.523 nan 8.360 nan 0.000 0.507 252 T N -0.139 114.287 114.554 -0.214 0.000 2.852 252 T HA -0.125 4.225 4.350 0.000 0.000 0.256 252 T C 1.588 176.183 174.700 -0.176 0.000 1.038 252 T CA 1.211 63.206 62.100 -0.174 0.000 1.141 252 T CB -0.195 68.582 68.868 -0.152 0.000 0.869 252 T HN 0.483 nan 8.240 nan 0.000 0.439 253 E N 1.585 121.697 120.200 -0.146 0.000 2.153 253 E HA -0.181 4.169 4.350 0.000 0.000 0.194 253 E C 2.233 178.717 176.600 -0.194 0.000 0.988 253 E CA 0.991 57.339 56.400 -0.087 0.000 0.811 253 E CB -0.191 29.467 29.700 -0.069 0.000 0.746 253 E HN 0.344 nan 8.360 nan 0.000 0.466 254 R N 0.263 120.558 120.500 -0.343 0.000 2.075 254 R HA -0.064 4.276 4.340 0.000 0.000 0.232 254 R C 2.396 178.547 176.300 -0.249 0.000 1.126 254 R CA 1.707 57.596 56.100 -0.352 0.000 0.963 254 R CB -0.212 29.770 30.300 -0.529 0.000 0.858 254 R HN 0.345 nan 8.270 nan 0.000 0.435 255 M N 0.176 119.630 119.600 -0.243 0.000 2.419 255 M HA -0.015 4.465 4.480 0.000 0.000 0.264 255 M C 1.518 177.656 176.300 -0.272 0.000 1.082 255 M CA 1.214 56.363 55.300 -0.251 0.000 1.119 255 M CB 0.231 32.691 32.600 -0.233 0.000 1.398 255 M HN 0.227 nan 8.290 nan 0.000 0.453 256 I N -0.198 120.254 120.570 -0.197 0.000 2.617 256 I HA -0.240 3.930 4.170 0.000 0.000 0.256 256 I C 2.185 178.248 176.117 -0.091 0.000 1.167 256 I CA 0.813 62.034 61.300 -0.131 0.000 1.469 256 I CB -0.252 37.725 38.000 -0.039 0.000 1.098 256 I HN 0.395 nan 8.210 nan 0.000 0.436 257 Q N 0.591 120.330 119.800 -0.101 0.000 2.016 257 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 257 Q C 2.152 178.095 176.000 -0.095 0.000 0.978 257 Q CA 1.540 57.293 55.803 -0.082 0.000 0.833 257 Q CB -0.109 28.573 28.738 -0.094 0.000 0.895 257 Q HN 0.409 nan 8.270 nan 0.000 0.427 258 E N 0.445 120.570 120.200 -0.124 0.000 2.160 258 E HA -0.195 4.155 4.350 0.000 0.000 0.195 258 E C 1.999 178.571 176.600 -0.046 0.000 0.991 258 E CA 0.655 57.002 56.400 -0.089 0.000 0.810 258 E CB 0.026 29.662 29.700 -0.106 0.000 0.742 258 E HN 0.308 nan 8.360 nan 0.000 0.466 259 L N -0.041 121.085 121.223 -0.162 0.000 2.027 259 L HA -0.166 4.174 4.340 0.000 0.000 0.206 259 L C 2.610 179.443 176.870 -0.063 0.000 1.074 259 L CA 1.392 56.114 54.840 -0.198 0.000 0.745 259 L CB -0.441 41.386 42.059 -0.386 0.000 0.898 259 L HN 0.143 nan 8.230 nan 0.000 0.433 260 T N -0.761 113.765 114.554 -0.047 0.000 2.759 260 T HA -0.195 4.155 4.350 0.000 0.000 0.269 260 T C 2.099 176.792 174.700 -0.013 0.000 1.042 260 T CA 1.624 63.721 62.100 -0.006 0.000 1.140 260 T CB -0.216 68.657 68.868 0.008 0.000 0.864 260 T HN 0.561 nan 8.240 nan 0.000 0.455 261 S N 0.693 116.366 115.700 -0.044 0.000 2.355 261 S HA -0.131 4.339 4.470 0.000 0.000 0.222 261 S C 1.823 176.358 174.600 -0.109 0.000 1.031 261 S CA 0.896 59.035 58.200 -0.100 0.000 0.993 261 S CB -0.986 62.110 63.200 -0.173 0.000 0.859 261 S HN 0.518 nan 8.310 nan 0.000 0.453 262 Y N 2.567 122.814 120.300 -0.088 0.000 2.639 262 Y HA 0.222 4.772 4.550 0.000 0.000 0.297 262 Y C 2.021 177.903 175.900 -0.029 0.000 1.151 262 Y CA 0.410 58.468 58.100 -0.070 0.000 1.335 262 Y CB -0.589 37.805 38.460 -0.111 0.000 0.994 262 Y HN 0.574 nan 8.280 nan 0.000 0.548 263 G N 0.463 109.324 108.800 0.101 0.000 2.137 263 G HA2 -0.282 3.678 3.960 0.000 0.000 0.237 263 G HA3 -0.282 3.678 3.960 0.000 0.000 0.237 263 G C 0.003 174.960 174.900 0.096 0.000 1.002 263 G CA -0.019 45.130 45.100 0.081 0.000 0.702 263 G HN 0.290 nan 8.290 nan 0.000 0.515 264 I N 1.120 121.737 120.570 0.079 0.000 2.331 264 I HA 0.247 4.417 4.170 0.000 0.000 0.292 264 I C 0.467 176.628 176.117 0.074 0.000 0.998 264 I CA -0.692 60.655 61.300 0.079 0.000 1.267 264 I CB 1.154 39.152 38.000 -0.004 0.000 1.386 264 I HN 0.190 nan 8.210 nan 0.000 0.476 265 D N 4.655 125.129 120.400 0.122 0.000 2.455 265 D HA 0.091 4.731 4.640 0.000 0.000 0.241 265 D C -0.402 175.984 176.300 0.144 0.000 1.138 265 D CA 0.690 54.764 54.000 0.122 0.000 0.877 265 D CB 0.801 41.686 40.800 0.142 0.000 1.187 265 D HN 0.472 nan 8.370 nan 0.000 0.451 266 T N 2.283 116.894 114.554 0.096 0.000 3.071 266 T HA 0.421 4.771 4.350 0.000 0.000 0.311 266 T C -0.729 173.861 174.700 -0.183 0.000 1.042 266 T CA -0.618 61.527 62.100 0.075 0.000 1.028 266 T CB 0.430 69.394 68.868 0.161 0.000 1.068 266 T HN 0.680 nan 8.240 nan 0.000 0.451 267 H N 2.000 120.848 119.070 -0.371 0.000 3.334 267 H HA 0.741 5.297 4.556 0.000 0.000 0.256 267 H C -0.548 174.530 175.328 -0.418 0.000 1.162 267 H CA -0.160 55.348 56.048 -0.899 0.000 1.030 267 H CB -0.058 29.401 29.762 -0.506 0.000 2.151 267 H HN 0.628 nan 8.280 nan 0.000 0.742 268 A N 1.397 124.078 122.820 -0.233 0.000 2.408 268 A HA 0.627 4.947 4.320 0.000 0.000 0.295 268 A C -1.306 176.348 177.584 0.116 0.000 1.040 268 A CA -0.620 51.400 52.037 -0.028 0.000 0.707 268 A CB 1.008 19.868 19.000 -0.233 0.000 1.235 268 A HN 0.329 nan 8.150 nan 0.000 0.418 269 I N 2.555 123.201 120.570 0.127 0.000 2.433 269 I HA 0.382 4.553 4.170 0.000 0.000 0.292 269 I C -0.746 175.380 176.117 0.016 0.000 1.001 269 I CA -1.006 60.302 61.300 0.013 0.000 1.119 269 I CB 2.132 40.052 38.000 -0.134 0.000 1.289 269 I HN 0.314 nan 8.210 nan 0.000 0.438 270 V N 7.210 127.127 119.914 0.005 0.000 2.311 270 V HA 0.204 4.325 4.120 0.000 0.000 0.275 270 V C 0.091 176.196 176.094 0.018 0.000 1.022 270 V CA -0.589 61.722 62.300 0.019 0.000 0.830 270 V CB 1.545 33.385 31.823 0.027 0.000 1.012 270 V HN 0.397 nan 8.190 nan 0.000 0.452 271 V N 5.225 125.155 119.914 0.026 0.000 2.353 271 V HA 0.311 4.431 4.120 0.000 0.000 0.264 271 V C 0.317 176.427 176.094 0.027 0.000 1.049 271 V CA -0.377 61.934 62.300 0.019 0.000 0.896 271 V CB 0.885 32.723 31.823 0.025 0.000 1.025 271 V HN 0.858 nan 8.190 nan 0.000 0.475 272 N N 2.945 121.662 118.700 0.029 0.000 2.477 272 N HA 0.333 5.073 4.740 0.000 0.000 0.284 272 N C 0.186 175.707 175.510 0.019 0.000 1.182 272 N CA -0.360 52.726 53.050 0.061 0.000 0.949 272 N CB 0.985 39.528 38.487 0.093 0.000 1.204 272 N HN 0.642 nan 8.380 nan 0.000 0.526 273 Q N -0.767 119.054 119.800 0.034 0.000 2.494 273 Q HA -0.200 4.140 4.340 0.000 0.000 0.272 273 Q C -0.796 175.163 176.000 -0.067 0.000 1.145 273 Q CA 0.359 56.158 55.803 -0.008 0.000 0.943 273 Q CB -1.890 26.840 28.738 -0.013 0.000 1.338 273 Q HN 0.493 nan 8.270 nan 0.000 0.492 274 L N 0.750 121.894 121.223 -0.131 0.000 2.417 274 L HA 0.328 4.668 4.340 0.000 0.000 0.268 274 L C 0.658 177.307 176.870 -0.368 0.000 1.158 274 L CA -0.351 54.317 54.840 -0.286 0.000 0.819 274 L CB 0.463 42.248 42.059 -0.458 0.000 1.112 274 L HN 0.138 nan 8.230 nan 0.000 0.458 275 L N 2.354 123.378 121.223 -0.331 0.000 2.312 275 L HA 0.425 4.765 4.340 0.000 0.000 0.281 275 L C -0.653 176.006 176.870 -0.352 0.000 1.070 275 L CA -0.198 54.509 54.840 -0.222 0.000 0.805 275 L CB 0.916 42.924 42.059 -0.085 0.000 1.174 275 L HN 0.351 nan 8.230 nan 0.000 0.434 276 F N 1.391 121.391 119.950 0.083 0.000 2.556 276 F HA 0.602 5.130 4.527 0.000 0.000 0.327 276 F C -1.443 174.413 175.800 0.094 0.000 1.059 276 F CA -1.887 56.183 58.000 0.116 0.000 0.953 276 F CB 0.453 39.584 39.000 0.218 0.000 1.227 276 F HN 0.324 nan 8.300 nan 0.000 0.478 283 C N 0.460 119.774 119.300 0.022 0.000 2.291 283 C HA 0.741 5.202 4.460 0.000 0.000 0.322 283 C C 1.093 176.095 174.990 0.020 0.000 1.205 283 C CA -0.615 58.416 59.018 0.021 0.000 1.495 283 C CB 0.848 28.601 27.740 0.023 0.000 2.127 283 C HN 0.456 nan 8.230 nan 0.000 0.452 284 E N 1.952 122.162 120.200 0.016 0.000 2.015 284 E HA -0.275 4.075 4.350 0.000 0.000 0.191 284 E C 2.082 178.690 176.600 0.014 0.000 0.991 284 E CA 1.703 58.112 56.400 0.015 0.000 0.802 284 E CB -0.085 29.622 29.700 0.012 0.000 0.759 284 E HN 0.919 nan 8.360 nan 0.000 0.447 285 Q N 0.057 119.865 119.800 0.013 0.000 2.181 285 Q HA -0.193 4.147 4.340 0.000 0.000 0.205 285 Q C 2.223 178.232 176.000 0.014 0.000 0.980 285 Q CA 1.627 57.437 55.803 0.012 0.000 0.862 285 Q CB -0.302 28.442 28.738 0.011 0.000 0.905 285 Q HN 0.412 nan 8.270 nan 0.000 0.429 286 C N 0.714 120.024 119.300 0.017 0.000 2.446 286 C HA -0.008 4.452 4.460 0.000 0.000 0.279 286 C C 2.261 177.264 174.990 0.021 0.000 1.366 286 C CA 0.727 59.756 59.018 0.019 0.000 1.763 286 C CB -1.210 26.544 27.740 0.023 0.000 1.929 286 C HN 0.585 nan 8.230 nan 0.000 0.509 287 N N 1.058 119.771 118.700 0.021 0.000 2.188 287 N HA -0.047 4.693 4.740 0.000 0.000 0.184 287 N C 1.938 177.458 175.510 0.017 0.000 1.018 287 N CA 1.562 54.625 53.050 0.022 0.000 0.858 287 N CB -0.451 38.049 38.487 0.022 0.000 0.989 287 N HN 0.628 nan 8.380 nan 0.000 0.426 288 A N 1.422 124.250 122.820 0.013 0.000 1.851 288 A HA -0.171 4.150 4.320 0.000 0.000 0.216 288 A C 2.227 179.818 177.584 0.011 0.000 1.195 288 A CA 1.801 53.843 52.037 0.009 0.000 0.622 288 A CB -0.652 18.352 19.000 0.007 0.000 0.831 288 A HN 0.239 nan 8.150 nan 0.000 0.444 289 R N -0.057 120.453 120.500 0.016 0.000 2.170 289 R HA -0.141 4.199 4.340 0.000 0.000 0.242 289 R C 2.143 178.457 176.300 0.022 0.000 1.145 289 R CA 2.041 58.155 56.100 0.023 0.000 0.984 289 R CB -0.463 29.849 30.300 0.021 0.000 0.869 289 R HN 0.583 nan 8.270 nan 0.000 0.455 290 R N -0.167 120.341 120.500 0.014 0.000 2.140 290 R HA 0.047 4.387 4.340 0.000 0.000 0.213 290 R C 1.611 177.917 176.300 0.011 0.000 1.059 290 R CA 0.848 56.953 56.100 0.009 0.000 1.000 290 R CB 0.065 30.373 30.300 0.012 0.000 0.910 290 R HN 0.134 nan 8.270 nan 0.000 0.455 291 K N 0.136 120.541 120.400 0.008 0.000 2.147 291 K HA -0.121 4.200 4.320 0.000 0.000 0.205 291 K C 2.020 178.608 176.600 -0.020 0.000 1.049 291 K CA 1.574 57.859 56.287 -0.003 0.000 0.936 291 K CB -0.002 32.494 32.500 -0.007 0.000 0.722 291 K HN 0.278 nan 8.250 nan 0.000 0.446 292 M N 0.256 119.849 119.600 -0.013 0.000 2.156 292 M HA -0.151 4.329 4.480 0.000 0.000 0.264 292 M C 2.154 178.459 176.300 0.008 0.000 1.067 292 M CA 1.430 56.706 55.300 -0.041 0.000 1.131 292 M CB -0.271 32.337 32.600 0.014 0.000 1.368 292 M HN 0.139 nan 8.290 nan 0.000 0.416 293 Q N 0.505 120.353 119.800 0.080 0.000 2.135 293 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 293 Q C 2.072 178.119 176.000 0.079 0.000 0.981 293 Q CA 1.529 57.403 55.803 0.119 0.000 0.856 293 Q CB -0.164 28.595 28.738 0.035 0.000 0.902 293 Q HN 0.429 nan 8.270 nan 0.000 0.425 294 K N 0.888 121.305 120.400 0.028 0.000 2.063 294 K HA -0.204 4.116 4.320 0.000 0.000 0.208 294 K C 1.897 178.502 176.600 0.008 0.000 1.048 294 K CA 1.397 57.698 56.287 0.023 0.000 0.928 294 K CB 0.128 32.637 32.500 0.015 0.000 0.713 294 K HN -0.021 nan 8.250 nan 0.000 0.442 295 K N -0.471 119.898 120.400 -0.052 0.000 1.985 295 K HA -0.167 4.153 4.320 0.000 0.000 0.210 295 K C 2.095 178.653 176.600 -0.069 0.000 1.047 295 K CA 1.945 58.165 56.287 -0.113 0.000 0.932 295 K CB -0.321 32.033 32.500 -0.243 0.000 0.716 295 K HN 0.118 nan 8.250 nan 0.000 0.439 296 Y N 0.501 120.823 120.300 0.037 0.000 2.151 296 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 296 Y C 2.041 177.965 175.900 0.040 0.000 1.166 296 Y CA 0.880 59.008 58.100 0.047 0.000 1.163 296 Y CB -0.460 38.030 38.460 0.049 0.000 0.974 296 Y HN 0.024 nan 8.280 nan 0.000 0.511 297 L N 0.240 121.571 121.223 0.180 0.000 2.093 297 L HA -0.167 4.174 4.340 0.000 0.000 0.208 297 L C 2.065 178.993 176.870 0.098 0.000 1.085 297 L CA 1.679 56.593 54.840 0.123 0.000 0.755 297 L CB -0.829 41.285 42.059 0.091 0.000 0.904 297 L HN 0.234 nan 8.230 nan 0.000 0.435 298 E N -1.263 118.981 120.200 0.072 0.000 2.077 298 E HA -0.264 4.087 4.350 0.000 0.000 0.193 298 E C 2.124 178.752 176.600 0.046 0.000 0.989 298 E CA 1.198 57.628 56.400 0.051 0.000 0.800 298 E CB -0.141 29.576 29.700 0.028 0.000 0.746 298 E HN 0.576 nan 8.360 nan 0.000 0.452 299 Q N 0.390 120.224 119.800 0.057 0.000 2.077 299 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 299 Q C 2.321 178.333 176.000 0.020 0.000 0.989 299 Q CA 1.442 57.272 55.803 0.044 0.000 0.853 299 Q CB -0.224 28.575 28.738 0.101 0.000 0.907 299 Q HN 0.381 nan 8.270 nan 0.000 0.418 300 I N 0.680 121.300 120.570 0.083 0.000 2.226 300 I HA -0.236 3.934 4.170 0.000 0.000 0.245 300 I C 2.119 178.307 176.117 0.118 0.000 1.100 300 I CA 0.909 62.291 61.300 0.135 0.000 1.374 300 I CB -0.347 37.760 38.000 0.178 0.000 1.057 300 I HN 0.158 nan 8.210 nan 0.000 0.413 301 E N 0.628 120.883 120.200 0.093 0.000 2.204 301 E HA -0.238 4.112 4.350 0.000 0.000 0.195 301 E C 1.919 178.549 176.600 0.050 0.000 0.990 301 E CA 1.008 57.462 56.400 0.089 0.000 0.821 301 E CB -0.091 29.657 29.700 0.079 0.000 0.750 301 E HN 0.586 nan 8.360 nan 0.000 0.477 302 E N 0.435 120.637 120.200 0.003 0.000 2.042 302 E HA -0.045 4.305 4.350 0.000 0.000 0.189 302 E C 2.295 178.833 176.600 -0.103 0.000 0.974 302 E CA 0.154 56.536 56.400 -0.030 0.000 0.806 302 E CB 0.141 29.822 29.700 -0.032 0.000 0.769 302 E HN 0.126 nan 8.360 nan 0.000 0.451 303 L N 0.046 121.125 121.223 -0.240 0.000 2.046 303 L HA -0.149 4.192 4.340 0.000 0.000 0.208 303 L C 0.846 177.377 176.870 -0.565 0.000 1.077 303 L CA 1.054 55.587 54.840 -0.510 0.000 0.747 303 L CB -0.246 41.276 42.059 -0.896 0.000 0.896 303 L HN 0.238 nan 8.230 nan 0.000 0.432 304 Y N -0.554 119.684 120.300 -0.102 0.000 2.783 304 Y HA 0.156 4.706 4.550 0.000 0.000 0.382 304 Y C 1.488 177.460 175.900 0.121 0.000 1.076 304 Y CA -0.556 57.467 58.100 -0.127 0.000 1.530 304 Y CB -0.294 37.873 38.460 -0.488 0.000 1.546 304 Y HN 0.110 nan 8.280 nan 0.000 0.537 305 E N 0.485 120.802 120.200 0.195 0.000 2.150 305 E HA -0.176 4.174 4.350 0.000 0.000 0.193 305 E C 0.682 177.423 176.600 0.234 0.000 0.985 305 E CA 1.334 57.839 56.400 0.175 0.000 0.814 305 E CB 0.286 30.046 29.700 0.101 0.000 0.752 305 E HN 0.488 nan 8.360 nan 0.000 0.466 306 D N -0.616 119.977 120.400 0.323 0.000 2.363 306 D HA 0.008 4.648 4.640 0.000 0.000 0.226 306 D C -0.363 176.103 176.300 0.276 0.000 1.020 306 D CA 0.488 54.646 54.000 0.265 0.000 0.892 306 D CB -0.029 40.908 40.800 0.229 0.000 0.900 306 D HN 0.109 nan 8.370 nan 0.000 0.531 307 F N 0.856 120.902 119.950 0.160 0.000 2.432 307 F HA 0.265 4.792 4.527 0.000 0.000 0.329 307 F C 1.003 176.882 175.800 0.131 0.000 1.076 307 F CA -1.255 56.840 58.000 0.159 0.000 1.018 307 F CB 0.915 39.996 39.000 0.135 0.000 1.201 307 F HN -0.358 nan 8.300 nan 0.000 0.489 308 N N 1.931 120.791 118.700 0.267 0.000 2.405 308 N HA 0.150 4.890 4.740 0.000 0.000 0.260 308 N C -0.947 174.672 175.510 0.181 0.000 1.152 308 N CA -0.023 53.138 53.050 0.185 0.000 0.948 308 N CB 1.304 39.873 38.487 0.136 0.000 1.111 308 N HN 0.175 nan 8.380 nan 0.000 0.485 309 V N 3.176 123.186 119.914 0.160 0.000 2.304 309 V HA 0.176 4.296 4.120 0.000 0.000 0.269 309 V C 0.472 176.624 176.094 0.096 0.000 1.036 309 V CA -0.764 61.612 62.300 0.126 0.000 0.840 309 V CB 1.011 32.916 31.823 0.136 0.000 1.036 309 V HN 0.252 nan 8.190 nan 0.000 0.466 310 V N 6.472 126.430 119.914 0.073 0.000 2.432 310 V HA 0.410 4.530 4.120 0.000 0.000 0.275 310 V C 0.467 176.603 176.094 0.070 0.000 1.043 310 V CA -0.552 61.784 62.300 0.060 0.000 0.925 310 V CB 1.292 33.132 31.823 0.028 0.000 0.985 310 V HN 0.801 nan 8.190 nan 0.000 0.466 311 R N 5.776 126.339 120.500 0.106 0.000 2.255 311 R HA 0.656 4.997 4.340 0.000 0.000 0.326 311 R C -0.777 175.616 176.300 0.155 0.000 0.986 311 R CA -0.521 55.672 56.100 0.156 0.000 0.847 311 R CB 1.255 31.721 30.300 0.277 0.000 1.111 311 R HN 0.514 nan 8.270 nan 0.000 0.452 312 M N 3.856 123.511 119.600 0.091 0.000 2.393 312 M HA 0.441 4.921 4.480 0.000 0.000 0.316 312 M C -2.528 173.802 176.300 0.050 0.000 1.087 312 M CA -3.053 52.257 55.300 0.017 0.000 0.937 312 M CB 1.764 34.335 32.600 -0.047 0.000 1.668 312 M HN 0.249 nan 8.290 nan 0.000 0.438 313 P HA 0.334 nan 4.420 nan 0.000 0.286 313 P C -0.599 176.690 177.300 -0.018 0.000 1.261 313 P CA -0.764 62.304 63.100 -0.053 0.000 0.821 313 P CB 0.709 32.148 31.700 -0.435 0.000 1.013 314 L N 3.782 124.991 121.223 -0.024 0.000 2.477 314 L HA 0.119 4.460 4.340 0.000 0.000 0.272 314 L C -0.682 176.198 176.870 0.017 0.000 1.157 314 L CA 0.510 55.353 54.840 0.005 0.000 0.889 314 L CB -0.821 41.230 42.059 -0.013 0.000 1.158 314 L HN 0.196 nan 8.230 nan 0.000 0.473 315 L N 5.477 126.722 121.223 0.036 0.000 2.379 315 L HA 0.274 4.614 4.340 0.000 0.000 0.269 315 L C 1.183 178.066 176.870 0.022 0.000 1.084 315 L CA -0.884 53.979 54.840 0.039 0.000 0.802 315 L CB 1.385 43.485 42.059 0.069 0.000 1.175 315 L HN 0.467 nan 8.230 nan 0.000 0.448 316 V N 0.089 120.021 119.914 0.030 0.000 2.871 316 V HA -0.040 4.081 4.120 0.000 0.000 0.256 316 V C 0.727 176.828 176.094 0.011 0.000 1.082 316 V CA 1.205 63.519 62.300 0.023 0.000 1.105 316 V CB -0.645 31.197 31.823 0.032 0.000 0.713 316 V HN 0.734 nan 8.190 nan 0.000 0.473 317 E N -0.644 119.561 120.200 0.008 0.000 2.299 317 E HA 0.393 4.743 4.350 0.000 0.000 0.265 317 E C -0.641 175.943 176.600 -0.027 0.000 0.911 317 E CA -0.739 55.658 56.400 -0.005 0.000 0.789 317 E CB 1.757 31.459 29.700 0.003 0.000 1.246 317 E HN 0.363 nan 8.360 nan 0.000 0.427 318 E N 0.571 120.747 120.200 -0.039 0.000 2.442 318 E HA 0.010 4.360 4.350 0.000 0.000 0.262 318 E C -0.468 176.076 176.600 -0.092 0.000 1.004 318 E CA 0.002 56.360 56.400 -0.071 0.000 0.928 318 E CB 0.718 30.381 29.700 -0.061 0.000 0.937 318 E HN 0.112 nan 8.360 nan 0.000 0.446 319 V N 4.866 124.681 119.914 -0.165 0.000 2.071 319 V HA 0.047 4.167 4.120 0.000 0.000 0.254 319 V C 1.195 177.180 176.094 -0.181 0.000 1.456 319 V CA 0.501 62.676 62.300 -0.209 0.000 1.383 319 V CB -0.383 31.166 31.823 -0.457 0.000 1.433 319 V HN 0.612 nan 8.190 nan 0.000 0.499 320 R N 2.228 122.663 120.500 -0.108 0.000 2.121 320 R HA 0.286 4.626 4.340 0.000 0.000 0.206 320 R C 1.522 177.786 176.300 -0.060 0.000 1.094 320 R CA 0.694 56.739 56.100 -0.092 0.000 1.055 320 R CB 0.025 30.293 30.300 -0.053 0.000 0.964 320 R HN 0.685 nan 8.270 nan 0.000 0.473 321 G N 0.636 109.426 108.800 -0.016 0.000 2.732 321 G HA2 -0.131 3.829 3.960 0.000 0.000 0.244 321 G HA3 -0.131 3.829 3.960 0.000 0.000 0.244 321 G C 0.174 175.113 174.900 0.064 0.000 1.226 321 G CA -0.224 44.896 45.100 0.033 0.000 0.860 321 G HN 0.265 nan 8.290 nan 0.000 0.583 322 K N -0.092 120.397 120.400 0.148 0.000 2.155 322 K HA -0.091 4.229 4.320 0.000 0.000 0.203 322 K C 2.309 179.020 176.600 0.184 0.000 1.052 322 K CA 1.708 58.148 56.287 0.255 0.000 0.948 322 K CB -0.107 32.587 32.500 0.323 0.000 0.728 322 K HN 0.769 nan 8.250 nan 0.000 0.448 323 E N 0.754 121.022 120.200 0.114 0.000 2.106 323 E HA -0.171 4.179 4.350 0.000 0.000 0.192 323 E C 1.676 178.333 176.600 0.094 0.000 0.984 323 E CA 1.045 57.500 56.400 0.090 0.000 0.806 323 E CB -0.019 29.717 29.700 0.059 0.000 0.750 323 E HN 0.199 nan 8.360 nan 0.000 0.458 324 K N 0.584 121.030 120.400 0.076 0.000 2.103 324 K HA 0.004 4.324 4.320 0.000 0.000 0.204 324 K C 2.268 178.928 176.600 0.101 0.000 1.052 324 K CA 1.044 57.374 56.287 0.072 0.000 0.945 324 K CB -0.123 32.394 32.500 0.029 0.000 0.722 324 K HN 0.167 nan 8.250 nan 0.000 0.443 325 L N 0.909 122.177 121.223 0.075 0.000 2.131 325 L HA -0.212 4.128 4.340 0.000 0.000 0.210 325 L C 2.407 179.389 176.870 0.187 0.000 1.092 325 L CA 1.156 56.047 54.840 0.086 0.000 0.759 325 L CB -0.185 41.865 42.059 -0.015 0.000 0.903 325 L HN 0.215 nan 8.230 nan 0.000 0.435 326 E N 0.540 120.853 120.200 0.188 0.000 2.015 326 E HA -0.270 4.080 4.350 0.000 0.000 0.191 326 E C 2.022 178.716 176.600 0.157 0.000 0.991 326 E CA 1.469 57.981 56.400 0.186 0.000 0.802 326 E CB 0.012 29.814 29.700 0.170 0.000 0.759 326 E HN 0.201 nan 8.360 nan 0.000 0.447 327 K N -0.092 120.394 120.400 0.143 0.000 2.074 327 K HA -0.201 4.120 4.320 0.000 0.000 0.209 327 K C 1.939 178.631 176.600 0.153 0.000 1.048 327 K CA 1.751 58.114 56.287 0.128 0.000 0.926 327 K CB -0.787 31.783 32.500 0.117 0.000 0.713 327 K HN 0.243 nan 8.250 nan 0.000 0.444 328 F N 1.377 121.353 119.950 0.043 0.000 2.146 328 F HA -0.122 4.405 4.527 0.000 0.000 0.298 328 F C 2.229 178.055 175.800 0.044 0.000 1.096 328 F CA 1.840 59.859 58.000 0.032 0.000 1.275 328 F CB -0.571 38.432 39.000 0.004 0.000 1.008 328 F HN 0.261 nan 8.300 nan 0.000 0.480 329 S N -0.407 115.395 115.700 0.170 0.000 2.419 329 S HA -0.177 4.293 4.470 0.000 0.000 0.233 329 S C 1.806 176.419 174.600 0.022 0.000 1.016 329 S CA 1.133 59.383 58.200 0.084 0.000 0.974 329 S CB -0.620 62.665 63.200 0.141 0.000 0.786 329 S HN 0.445 nan 8.310 nan 0.000 0.492 330 E N 1.569 121.798 120.200 0.048 0.000 2.160 330 E HA -0.036 4.314 4.350 0.000 0.000 0.195 330 E C 1.855 178.497 176.600 0.070 0.000 0.991 330 E CA 1.086 57.533 56.400 0.078 0.000 0.810 330 E CB -0.454 29.285 29.700 0.066 0.000 0.742 330 E HN 0.684 nan 8.360 nan 0.000 0.466 331 M N 0.120 119.699 119.600 -0.035 0.000 2.686 331 M HA -0.011 4.469 4.480 0.000 0.000 0.246 331 M C 1.864 178.117 176.300 -0.079 0.000 1.096 331 M CA 0.466 55.737 55.300 -0.048 0.000 1.076 331 M CB 0.005 32.520 32.600 -0.141 0.000 1.504 331 M HN 0.017 nan 8.290 nan 0.000 0.524 332 L N -1.090 120.080 121.223 -0.089 0.000 2.418 332 L HA -0.030 4.311 4.340 0.000 0.000 0.218 332 L C 2.007 178.856 176.870 -0.035 0.000 1.125 332 L CA 0.432 55.233 54.840 -0.065 0.000 0.835 332 L CB 0.041 42.071 42.059 -0.048 0.000 0.953 332 L HN 0.208 nan 8.230 nan 0.000 0.454 333 V N -2.525 117.375 119.914 -0.025 0.000 3.548 333 V HA 0.174 4.294 4.120 0.000 0.000 0.279 333 V C 0.029 175.939 176.094 -0.306 0.000 1.446 333 V CA -0.150 62.078 62.300 -0.120 0.000 1.023 333 V CB 0.283 32.050 31.823 -0.094 0.000 0.820 333 V HN 0.303 nan 8.190 nan 0.000 0.438 334 H N 1.788 120.855 119.070 -0.005 0.000 2.866 334 H HA 0.398 4.954 4.556 0.000 0.000 0.287 334 H C -2.658 172.669 175.328 -0.002 0.000 1.106 334 H CA -1.778 54.267 56.048 -0.005 0.000 1.396 334 H CB 1.435 31.193 29.762 -0.007 0.000 1.469 334 H HN 0.282 nan 8.280 nan 0.000 0.500 335 P HA -0.167 nan 4.420 nan 0.000 0.263 335 P C -0.140 177.191 177.300 0.053 0.000 1.168 335 P CA 0.502 63.637 63.100 0.057 0.000 0.759 335 P CB 0.351 32.069 31.700 0.030 0.000 0.782 336 Y N 4.558 124.813 120.300 -0.076 0.000 2.411 336 Y HA 0.369 4.919 4.550 0.000 0.000 0.333 336 Y C -0.016 175.712 175.900 -0.287 0.000 1.186 336 Y CA -0.013 57.992 58.100 -0.158 0.000 1.381 336 Y CB 0.609 38.977 38.460 -0.153 0.000 1.273 336 Y HN 0.239 nan 8.280 nan 0.000 0.546 337 V N 4.569 123.839 119.914 -1.073 0.000 2.808 337 V HA 0.574 4.694 4.120 0.000 0.000 0.308 337 V C -2.423 173.021 176.094 -1.084 0.000 1.099 337 V CA -2.213 59.549 62.300 -0.897 0.000 0.920 337 V CB 0.826 32.392 31.823 -0.428 0.000 1.014 337 V HN 0.776 nan 8.190 nan 0.000 0.425 338 P HA 0.000 nan 4.420 nan 0.000 0.216 338 P CA 0.000 62.885 63.100 -0.358 0.000 0.800 338 P CB 0.000 31.612 31.700 -0.147 0.000 0.726