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 3bvq_1_A DATA FIRST_RESID 12 DATA SEQUENCE ANFIAEFFGH RVYPEVVSTE AARNDQATGT CPFLTAAKLV ETSCVKAETS DATA SEQUENCE RGVCVVNTAX XXXRYDWLVC PNRALDPLFX SAASRKLFGY GPTEPLQFIA DATA SEQUENCE APTLADQAVR DGIREWLDRG VHVVAYFQEK LGGELSISKT DSSPEFSFDW DATA SEQUENCE TLAEVESIYP VPKIKRYGVL EIQTXDFHGS YKHAVGAIDI ALVEGXXXXX DATA SEQUENCE XXPTPAGRAA LSKKXEGPNL SNVFKRTFYQ XAYKFALSGH QRCAGTGFAI DATA SEQUENCE PQSVWKSWLR HLANPTLIDN GDGTFSLGDT RNDSENAWIF VFELDPDTDA DATA SEQUENCE SPRPLAPHLE IRVNVDTLID LALRESPRAA LGPSGPVATF TDKVEARXLR DATA SEQUENCE FWP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.579 177.584 -0.008 0.000 1.274 12 A CA 0.000 52.059 52.037 0.037 0.000 0.836 12 A CB 0.000 19.022 19.000 0.037 0.000 0.831 13 N N -1.400 117.289 118.700 -0.020 0.000 2.568 13 N HA 0.029 4.769 4.740 0.000 0.000 0.285 13 N C -0.532 174.887 175.510 -0.151 0.000 1.602 13 N CA 2.123 55.142 53.050 -0.050 0.000 1.043 13 N CB -1.377 37.102 38.487 -0.015 0.000 0.920 13 N HN 2.066 nan 8.380 nan 0.000 0.467 14 F N 0.063 119.860 119.950 -0.254 0.000 2.641 14 F HA 0.723 5.250 4.527 0.000 0.000 0.308 14 F C 0.444 176.108 175.800 -0.227 0.000 1.105 14 F CA -1.575 56.235 58.000 -0.317 0.000 0.964 14 F CB 0.673 39.250 39.000 -0.704 0.000 1.294 14 F HN 0.398 nan 8.300 nan 0.000 0.442 15 I N 1.715 122.225 120.570 -0.100 0.000 2.517 15 I HA 0.603 4.773 4.170 0.000 0.000 0.285 15 I C 0.976 177.125 176.117 0.054 0.000 1.106 15 I CA 0.534 61.832 61.300 -0.004 0.000 1.402 15 I CB 0.481 38.510 38.000 0.048 0.000 1.399 15 I HN 1.062 nan 8.210 nan 0.000 0.535 16 A N 4.762 127.633 122.820 0.085 0.000 1.887 16 A HA 0.197 4.517 4.320 0.000 0.000 0.212 16 A C 0.944 178.638 177.584 0.184 0.000 1.198 16 A CA 0.676 52.808 52.037 0.159 0.000 0.628 16 A CB -0.237 18.850 19.000 0.144 0.000 0.847 16 A HN 0.821 nan 8.150 nan 0.000 0.449 17 E N -1.776 118.527 120.200 0.172 0.000 2.227 17 E HA 0.531 4.881 4.350 0.000 0.000 0.268 17 E C -2.028 174.738 176.600 0.276 0.000 0.907 17 E CA -0.630 55.895 56.400 0.210 0.000 0.786 17 E CB 2.059 31.859 29.700 0.166 0.000 1.191 17 E HN 0.227 nan 8.360 nan 0.000 0.411 18 F N 3.002 123.023 119.950 0.119 0.000 2.577 18 F HA 0.271 4.798 4.527 0.000 0.000 0.344 18 F C -0.727 175.218 175.800 0.241 0.000 1.145 18 F CA -1.097 56.952 58.000 0.082 0.000 0.996 18 F CB 0.106 39.194 39.000 0.146 0.000 1.248 18 F HN 0.587 nan 8.300 nan 0.000 0.447 19 F N 3.447 123.286 119.950 -0.185 0.000 3.074 19 F HA -0.131 4.396 4.527 0.000 0.000 0.289 19 F C 1.362 177.158 175.800 -0.007 0.000 0.863 19 F CA 0.978 58.887 58.000 -0.152 0.000 1.121 19 F CB -1.386 37.459 39.000 -0.258 0.000 1.169 19 F HN 0.918 nan 8.300 nan 0.000 0.570 20 G N -1.071 107.850 108.800 0.202 0.000 2.141 20 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 20 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 20 G C -0.134 174.689 174.900 -0.128 0.000 0.982 20 G CA 0.068 45.283 45.100 0.192 0.000 0.662 20 G HN 0.719 nan 8.290 nan 0.000 0.527 21 H N 0.042 119.234 119.070 0.204 0.000 2.600 21 H HA 0.427 4.983 4.556 0.000 0.000 0.357 21 H C 0.369 175.808 175.328 0.185 0.000 1.106 21 H CA -0.991 55.162 56.048 0.175 0.000 1.193 21 H CB 1.268 31.121 29.762 0.152 0.000 1.594 21 H HN 0.057 nan 8.280 nan 0.000 0.526 22 R N 1.361 122.012 120.500 0.251 0.000 2.698 22 R HA 0.158 4.498 4.340 0.000 0.000 0.266 22 R C 0.841 177.261 176.300 0.200 0.000 1.026 22 R CA 0.237 56.456 56.100 0.198 0.000 1.102 22 R CB -0.014 30.373 30.300 0.146 0.000 0.978 22 R HN 0.722 nan 8.270 nan 0.000 0.436 23 V N 1.127 121.154 119.914 0.189 0.000 3.180 23 V HA -0.061 4.059 4.120 0.000 0.000 0.246 23 V C 1.315 177.510 176.094 0.168 0.000 1.545 23 V CA 0.115 62.515 62.300 0.167 0.000 1.138 23 V CB -0.626 31.299 31.823 0.170 0.000 0.978 23 V HN 0.596 nan 8.190 nan 0.000 0.437 24 Y N 2.354 122.691 120.300 0.061 0.000 2.159 24 Y HA 0.160 4.710 4.550 0.000 0.000 0.285 24 Y C 0.291 176.214 175.900 0.038 0.000 1.106 24 Y CA 2.376 60.504 58.100 0.046 0.000 1.095 24 Y CB -0.984 37.508 38.460 0.052 0.000 1.015 24 Y HN 0.364 nan 8.280 nan 0.000 0.491 25 P HA 0.136 nan 4.420 nan 0.000 0.214 25 P C -0.407 176.812 177.300 -0.135 0.000 1.167 25 P CA 1.703 64.624 63.100 -0.299 0.000 0.882 25 P CB -0.324 31.294 31.700 -0.137 0.000 0.777 26 E N 0.417 120.595 120.200 -0.037 0.000 2.179 26 E HA 0.507 4.857 4.350 0.000 0.000 0.275 26 E C -0.837 175.785 176.600 0.036 0.000 0.945 26 E CA -0.802 55.597 56.400 -0.002 0.000 0.792 26 E CB 1.168 30.877 29.700 0.016 0.000 1.125 26 E HN -0.052 nan 8.360 nan 0.000 0.397 27 V N 2.876 122.810 119.914 0.034 0.000 2.288 27 V HA 0.261 4.381 4.120 0.000 0.000 0.266 27 V C 0.179 176.312 176.094 0.065 0.000 1.048 27 V CA -0.903 61.432 62.300 0.058 0.000 0.842 27 V CB 0.707 32.555 31.823 0.042 0.000 1.064 27 V HN 0.657 nan 8.190 nan 0.000 0.472 28 V N 4.015 123.987 119.914 0.096 0.000 2.470 28 V HA 0.238 4.358 4.120 0.000 0.000 0.276 28 V C 0.813 176.944 176.094 0.060 0.000 1.040 28 V CA 0.463 62.820 62.300 0.095 0.000 1.008 28 V CB 1.419 33.338 31.823 0.159 0.000 0.990 28 V HN 0.872 nan 8.190 nan 0.000 0.477 29 S N 4.205 119.922 115.700 0.028 0.000 2.112 29 S HA 0.624 5.094 4.470 0.000 0.000 0.151 29 S C 0.191 174.780 174.600 -0.019 0.000 1.723 29 S CA 0.136 58.332 58.200 -0.006 0.000 1.263 29 S CB -0.097 63.107 63.200 0.006 0.000 1.194 29 S HN 1.033 nan 8.310 nan 0.000 0.419 30 T N 0.664 115.192 114.554 -0.043 0.000 2.884 30 T HA 0.680 5.031 4.350 0.000 0.000 0.277 30 T C 1.291 175.957 174.700 -0.057 0.000 0.976 30 T CA 0.067 62.148 62.100 -0.031 0.000 0.956 30 T CB 0.031 68.900 68.868 0.002 0.000 1.113 30 T HN 0.479 nan 8.240 nan 0.000 0.554 31 E N -0.262 119.918 120.200 -0.034 0.000 2.160 31 E HA 0.128 4.478 4.350 0.000 0.000 0.195 31 E C 2.438 179.003 176.600 -0.057 0.000 0.991 31 E CA 2.172 58.550 56.400 -0.037 0.000 0.810 31 E CB -1.105 28.585 29.700 -0.017 0.000 0.742 31 E HN 0.924 nan 8.360 nan 0.000 0.466 32 A N 0.452 123.237 122.820 -0.059 0.000 1.898 32 A HA 0.444 4.764 4.320 0.000 0.000 0.214 32 A C 2.793 180.231 177.584 -0.244 0.000 1.183 32 A CA 1.823 53.818 52.037 -0.070 0.000 0.622 32 A CB -0.466 18.563 19.000 0.048 0.000 0.824 32 A HN 0.949 nan 8.150 nan 0.000 0.444 33 A N -0.102 122.442 122.820 -0.461 0.000 1.969 33 A HA -0.105 4.215 4.320 0.000 0.000 0.218 33 A C 2.198 179.602 177.584 -0.299 0.000 1.169 33 A CA 1.396 52.979 52.037 -0.757 0.000 0.635 33 A CB -0.403 18.226 19.000 -0.619 0.000 0.810 33 A HN 0.532 nan 8.150 nan 0.000 0.445 34 R N -0.207 120.189 120.500 -0.173 0.000 2.070 34 R HA -0.131 4.209 4.340 0.000 0.000 0.233 34 R C 1.863 178.105 176.300 -0.097 0.000 1.137 34 R CA 1.791 57.835 56.100 -0.094 0.000 0.945 34 R CB -0.333 29.928 30.300 -0.064 0.000 0.845 34 R HN 0.518 nan 8.270 nan 0.000 0.430 35 N N 0.397 119.032 118.700 -0.107 0.000 2.207 35 N HA -0.106 4.634 4.740 0.000 0.000 0.182 35 N C 1.223 176.647 175.510 -0.143 0.000 1.020 35 N CA 1.112 54.100 53.050 -0.104 0.000 0.858 35 N CB -0.369 38.070 38.487 -0.081 0.000 0.991 35 N HN 0.145 nan 8.380 nan 0.000 0.427 36 D N 0.949 121.259 120.400 -0.150 0.000 2.104 36 D HA -0.151 4.489 4.640 0.000 0.000 0.194 36 D C 1.921 178.012 176.300 -0.350 0.000 0.994 36 D CA 1.110 55.003 54.000 -0.179 0.000 0.830 36 D CB -0.203 40.577 40.800 -0.035 0.000 0.959 36 D HN 0.211 nan 8.370 nan 0.000 0.452 37 Q N 0.541 120.195 119.800 -0.244 0.000 2.045 37 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 37 Q C 2.140 177.920 176.000 -0.366 0.000 0.991 37 Q CA 2.055 57.697 55.803 -0.269 0.000 0.851 37 Q CB -0.443 28.341 28.738 0.076 0.000 0.911 37 Q HN 0.282 nan 8.270 nan 0.000 0.418 38 A N -0.371 122.331 122.820 -0.196 0.000 1.877 38 A HA -0.191 4.129 4.320 0.000 0.000 0.216 38 A C 2.416 179.879 177.584 -0.202 0.000 1.186 38 A CA 2.299 54.251 52.037 -0.142 0.000 0.620 38 A CB -1.639 17.312 19.000 -0.083 0.000 0.822 38 A HN 0.574 nan 8.150 nan 0.000 0.443 39 T N -1.722 112.693 114.554 -0.232 0.000 2.962 39 T HA 0.353 4.703 4.350 0.000 0.000 0.270 39 T C 1.710 176.222 174.700 -0.314 0.000 1.088 39 T CA 1.612 63.583 62.100 -0.215 0.000 1.127 39 T CB -0.689 68.078 68.868 -0.168 0.000 0.883 39 T HN 1.933 nan 8.240 nan 0.000 0.493 40 G N 1.326 109.758 108.800 -0.614 0.000 2.417 40 G HA2 -0.001 3.959 3.960 0.000 0.000 0.291 40 G HA3 -0.001 3.959 3.960 0.000 0.000 0.291 40 G C -0.111 174.474 174.900 -0.525 0.000 1.094 40 G CA 0.079 44.596 45.100 -0.972 0.000 1.146 40 G HN 0.880 nan 8.290 nan 0.000 0.519 41 T N -0.154 114.102 114.554 -0.496 0.000 2.881 41 T HA 0.435 4.786 4.350 0.000 0.000 0.291 41 T C 0.163 174.857 174.700 -0.011 0.000 0.990 41 T CA -0.517 61.498 62.100 -0.142 0.000 0.976 41 T CB 1.812 70.588 68.868 -0.154 0.000 0.970 41 T HN 0.505 nan 8.240 nan 0.000 0.438 42 C N 5.686 125.004 119.300 0.030 0.000 2.442 42 C HA 0.281 4.741 4.460 0.000 0.000 0.362 42 C C -0.851 173.916 174.990 -0.372 0.000 1.242 42 C CA -1.233 57.694 59.018 -0.152 0.000 1.741 42 C CB 0.166 27.930 27.740 0.040 0.000 2.378 42 C HN 0.707 nan 8.230 nan 0.000 0.549 43 P HA -0.039 nan 4.420 nan 0.000 0.223 43 P C 0.984 178.063 177.300 -0.370 0.000 1.151 43 P CA 1.213 64.030 63.100 -0.473 0.000 0.787 43 P CB -0.033 31.395 31.700 -0.454 0.000 0.788 44 F N -1.162 118.796 119.950 0.013 0.000 2.234 44 F HA -0.046 4.482 4.527 0.000 0.000 0.299 44 F C 2.111 177.921 175.800 0.017 0.000 1.087 44 F CA 0.644 58.647 58.000 0.005 0.000 1.340 44 F CB -1.495 37.507 39.000 0.003 0.000 1.031 44 F HN -0.202 nan 8.300 nan 0.000 0.500 45 L N -0.296 121.014 121.223 0.146 0.000 2.095 45 L HA -0.095 4.246 4.340 0.000 0.000 0.204 45 L C 2.431 179.328 176.870 0.046 0.000 1.080 45 L CA 1.268 56.171 54.840 0.104 0.000 0.759 45 L CB -1.058 41.058 42.059 0.095 0.000 0.914 45 L HN 0.101 nan 8.230 nan 0.000 0.439 46 T N 0.087 114.640 114.554 -0.000 0.000 2.746 46 T HA -0.162 4.188 4.350 0.000 0.000 0.267 46 T C 2.011 176.714 174.700 0.004 0.000 1.039 46 T CA 1.333 63.426 62.100 -0.013 0.000 1.142 46 T CB -0.247 68.594 68.868 -0.045 0.000 0.866 46 T HN 0.415 nan 8.240 nan 0.000 0.444 47 A N 1.321 124.148 122.820 0.012 0.000 1.930 47 A HA 0.288 4.608 4.320 0.000 0.000 0.217 47 A C 2.623 180.241 177.584 0.058 0.000 1.175 47 A CA 1.590 53.647 52.037 0.033 0.000 0.627 47 A CB -1.009 18.015 19.000 0.040 0.000 0.815 47 A HN 0.497 nan 8.150 nan 0.000 0.443 48 A N -0.053 122.814 122.820 0.078 0.000 1.841 48 A HA -0.032 4.288 4.320 0.000 0.000 0.214 48 A C 1.703 179.320 177.584 0.054 0.000 1.195 48 A CA 1.476 53.584 52.037 0.118 0.000 0.611 48 A CB -0.325 18.769 19.000 0.157 0.000 0.835 48 A HN 0.522 nan 8.150 nan 0.000 0.443 49 K N -1.300 119.115 120.400 0.025 0.000 2.774 49 K HA 0.442 4.762 4.320 0.000 0.000 0.297 49 K C 0.201 176.805 176.600 0.005 0.000 1.044 49 K CA 0.146 56.431 56.287 -0.004 0.000 1.011 49 K CB -0.057 32.440 32.500 -0.005 0.000 1.214 49 K HN 0.288 nan 8.250 nan 0.000 0.477 50 L N 0.310 121.531 121.223 -0.002 0.000 3.298 50 L HA 0.215 4.555 4.340 0.000 0.000 0.296 50 L C -0.709 176.158 176.870 -0.005 0.000 1.237 50 L CA -0.554 54.286 54.840 0.001 0.000 1.038 50 L CB 1.011 43.069 42.059 -0.001 0.000 1.423 50 L HN 0.212 nan 8.230 nan 0.000 0.605 51 V N -4.603 115.307 119.914 -0.007 0.000 2.962 51 V HA 0.788 4.908 4.120 0.000 0.000 0.313 51 V C 0.098 176.184 176.094 -0.013 0.000 1.099 51 V CA -0.762 61.531 62.300 -0.011 0.000 0.971 51 V CB 1.223 33.040 31.823 -0.010 0.000 1.028 51 V HN 0.107 nan 8.190 nan 0.000 0.430 52 E N 1.190 121.378 120.200 -0.019 0.000 2.406 52 E HA 0.508 4.858 4.350 0.000 0.000 0.258 52 E C 0.318 176.905 176.600 -0.021 0.000 1.043 52 E CA 0.312 56.695 56.400 -0.027 0.000 0.929 52 E CB -0.128 29.551 29.700 -0.034 0.000 0.969 52 E HN 1.480 nan 8.360 nan 0.000 0.462 53 T N -0.366 114.176 114.554 -0.020 0.000 2.916 53 T HA 0.648 4.998 4.350 0.000 0.000 0.298 53 T C 0.054 174.753 174.700 -0.001 0.000 1.031 53 T CA -0.577 61.520 62.100 -0.004 0.000 0.993 53 T CB 1.509 70.383 68.868 0.010 0.000 1.045 53 T HN 0.355 nan 8.240 nan 0.000 0.454 54 S N 0.634 116.343 115.700 0.015 0.000 2.645 54 S HA 0.378 4.848 4.470 0.000 0.000 0.266 54 S C 0.543 175.190 174.600 0.078 0.000 1.258 54 S CA -0.854 57.371 58.200 0.042 0.000 0.990 54 S CB 0.769 63.996 63.200 0.044 0.000 0.967 54 S HN 1.033 nan 8.310 nan 0.000 0.556 55 C N 2.629 122.011 119.300 0.136 0.000 2.657 55 C HA 0.171 4.631 4.460 0.000 0.000 0.404 55 C C 1.608 176.635 174.990 0.063 0.000 1.369 55 C CA -0.490 58.587 59.018 0.098 0.000 1.665 55 C CB -1.665 26.101 27.740 0.044 0.000 2.453 55 C HN 0.663 nan 8.230 nan 0.000 0.599 56 V N 5.466 125.413 119.914 0.055 0.000 3.541 56 V HA -0.019 4.101 4.120 0.000 0.000 0.272 56 V C 1.284 177.394 176.094 0.026 0.000 1.215 56 V CA 0.923 63.250 62.300 0.045 0.000 1.176 56 V CB -1.581 30.274 31.823 0.053 0.000 0.854 56 V HN 0.760 nan 8.190 nan 0.000 0.496 57 K N 1.050 121.452 120.400 0.004 0.000 2.219 57 K HA 0.575 4.895 4.320 0.000 0.000 0.258 57 K C 0.619 177.213 176.600 -0.010 0.000 1.008 57 K CA 0.109 56.384 56.287 -0.021 0.000 0.928 57 K CB 0.710 33.164 32.500 -0.077 0.000 0.983 57 K HN 0.353 nan 8.250 nan 0.000 0.484 58 A N 1.341 124.155 122.820 -0.010 0.000 2.406 58 A HA 0.004 4.324 4.320 0.000 0.000 0.243 58 A C 1.027 178.614 177.584 0.006 0.000 1.082 58 A CA -0.090 51.950 52.037 0.005 0.000 0.786 58 A CB 0.039 19.046 19.000 0.011 0.000 1.029 58 A HN 0.926 nan 8.150 nan 0.000 0.495 59 E N 0.249 120.463 120.200 0.024 0.000 2.333 59 E HA -0.161 4.189 4.350 0.000 0.000 0.198 59 E C 1.363 177.985 176.600 0.036 0.000 1.007 59 E CA 1.373 57.797 56.400 0.039 0.000 0.845 59 E CB -0.443 29.285 29.700 0.046 0.000 0.766 59 E HN 0.630 nan 8.360 nan 0.000 0.507 60 T N -0.313 114.257 114.554 0.026 0.000 2.788 60 T HA -0.095 4.255 4.350 0.000 0.000 0.268 60 T C 1.284 176.012 174.700 0.046 0.000 1.044 60 T CA 1.630 63.749 62.100 0.032 0.000 1.139 60 T CB -0.257 68.633 68.868 0.035 0.000 0.867 60 T HN 0.351 nan 8.240 nan 0.000 0.454 61 S N -0.487 115.206 115.700 -0.012 0.000 2.300 61 S HA 0.696 5.166 4.470 0.000 0.000 0.172 61 S C 0.738 175.234 174.600 -0.173 0.000 1.484 61 S CA 0.181 58.305 58.200 -0.128 0.000 1.265 61 S CB 0.109 63.114 63.200 -0.326 0.000 1.313 61 S HN 0.584 nan 8.310 nan 0.000 0.387 62 R N 0.782 121.231 120.500 -0.086 0.000 2.009 62 R HA 0.371 4.711 4.340 0.000 0.000 0.146 62 R C 1.995 178.055 176.300 -0.400 0.000 0.735 62 R CA 1.461 57.479 56.100 -0.138 0.000 1.462 62 R CB -1.547 28.753 30.300 -0.001 0.000 0.579 62 R HN 1.161 nan 8.270 nan 0.000 0.633 63 G N -0.566 107.704 108.800 -0.883 0.000 2.956 63 G HA2 0.366 4.326 3.960 0.000 0.000 0.207 63 G HA3 0.366 4.326 3.960 0.000 0.000 0.207 63 G C 0.847 175.270 174.900 -0.795 0.000 1.162 63 G CA 0.591 44.637 45.100 -1.758 0.000 0.796 63 G HN 1.240 nan 8.290 nan 0.000 0.527 64 V N 0.655 120.381 119.914 -0.315 0.000 2.180 64 V HA 0.210 4.330 4.120 0.000 0.000 0.238 64 V C 1.532 177.537 176.094 -0.148 0.000 1.337 64 V CA 0.066 62.307 62.300 -0.097 0.000 1.338 64 V CB -0.970 30.803 31.823 -0.084 0.000 1.431 64 V HN 0.277 nan 8.190 nan 0.000 0.498 65 C N 2.309 121.556 119.300 -0.088 0.000 2.468 65 C HA 0.334 4.794 4.460 0.000 0.000 0.277 65 C C 0.997 175.993 174.990 0.009 0.000 1.400 65 C CA 0.028 59.029 59.018 -0.028 0.000 1.770 65 C CB -0.475 27.312 27.740 0.077 0.000 1.905 65 C HN 0.628 nan 8.230 nan 0.000 0.519 66 V N -0.001 119.940 119.914 0.044 0.000 2.971 66 V HA 0.610 4.730 4.120 0.000 0.000 0.309 66 V C -0.824 175.320 176.094 0.083 0.000 1.130 66 V CA -0.342 62.005 62.300 0.080 0.000 0.964 66 V CB 2.202 34.078 31.823 0.088 0.000 1.029 66 V HN -0.030 nan 8.190 nan 0.000 0.427 67 V N 2.967 122.943 119.914 0.104 0.000 2.709 67 V HA 0.522 4.642 4.120 0.000 0.000 0.308 67 V C -0.625 175.589 176.094 0.201 0.000 1.062 67 V CA -0.749 61.575 62.300 0.041 0.000 0.901 67 V CB 2.200 33.856 31.823 -0.278 0.000 1.003 67 V HN 0.968 nan 8.190 nan 0.000 0.425 68 N N 1.960 120.722 118.700 0.102 0.000 2.342 68 N HA 0.758 5.498 4.740 0.000 0.000 0.293 68 N C -0.355 175.219 175.510 0.107 0.000 1.026 68 N CA -0.217 52.928 53.050 0.158 0.000 0.857 68 N CB 1.888 40.427 38.487 0.087 0.000 1.256 68 N HN 0.903 nan 8.380 nan 0.000 0.484 69 T N 0.130 114.893 114.554 0.349 0.000 2.724 69 T HA 0.801 5.151 4.350 0.000 0.000 0.274 69 T C 0.205 175.088 174.700 0.306 0.000 0.984 69 T CA -0.824 61.448 62.100 0.287 0.000 1.024 69 T CB 0.658 69.747 68.868 0.368 0.000 1.320 69 T HN 0.483 nan 8.240 nan 0.000 0.555 76 Y N 1.539 121.859 120.300 0.034 0.000 2.462 76 Y HA 0.594 5.144 4.550 0.000 0.000 0.346 76 Y C 0.046 175.810 175.900 -0.227 0.000 0.976 76 Y CA -1.065 56.932 58.100 -0.172 0.000 1.044 76 Y CB 2.443 40.707 38.460 -0.328 0.000 1.230 76 Y HN 0.658 nan 8.280 nan 0.000 0.455 77 D N 1.579 121.869 120.400 -0.184 0.000 2.283 77 D HA 0.209 4.849 4.640 0.000 0.000 0.248 77 D C -1.119 174.960 176.300 -0.369 0.000 1.072 77 D CA 0.052 53.979 54.000 -0.122 0.000 0.929 77 D CB 1.288 42.057 40.800 -0.052 0.000 1.182 77 D HN 0.478 nan 8.370 nan 0.000 0.433 78 W N 0.916 122.303 121.300 0.145 0.000 2.915 78 W HA 0.328 4.989 4.660 0.000 0.000 0.337 78 W C -0.508 176.093 176.519 0.136 0.000 1.102 78 W CA -0.900 56.547 57.345 0.170 0.000 1.224 78 W CB 1.323 30.998 29.460 0.358 0.000 1.416 78 W HN 0.019 nan 8.180 nan 0.000 0.503 79 L N 3.816 125.241 121.223 0.336 0.000 2.265 79 L HA 0.367 4.707 4.340 0.000 0.000 0.288 79 L C -0.169 176.838 176.870 0.228 0.000 1.058 79 L CA 0.024 54.990 54.840 0.211 0.000 0.809 79 L CB 1.318 43.473 42.059 0.160 0.000 1.179 79 L HN 0.611 nan 8.230 nan 0.000 0.429 80 V N 4.614 124.620 119.914 0.153 0.000 2.996 80 V HA 0.065 4.185 4.120 0.000 0.000 0.235 80 V C 0.798 176.921 176.094 0.049 0.000 1.205 80 V CA 0.095 62.472 62.300 0.129 0.000 1.225 80 V CB 0.623 32.495 31.823 0.082 0.000 0.995 80 V HN 0.846 nan 8.190 nan 0.000 0.484 81 C N 4.789 124.093 119.300 0.006 0.000 2.281 81 C HA 0.418 4.878 4.460 0.000 0.000 0.336 81 C C -0.282 174.706 174.990 -0.003 0.000 1.217 81 C CA -1.456 57.560 59.018 -0.004 0.000 1.730 81 C CB 0.573 28.309 27.740 -0.007 0.000 2.338 81 C HN 0.361 nan 8.230 nan 0.000 0.521 82 P HA -0.109 nan 4.420 nan 0.000 0.220 82 P C 0.915 178.238 177.300 0.038 0.000 1.148 82 P CA 1.495 64.605 63.100 0.016 0.000 0.803 82 P CB 0.019 31.748 31.700 0.049 0.000 0.782 83 N N 0.307 119.053 118.700 0.076 0.000 2.443 83 N HA -0.143 4.597 4.740 0.000 0.000 0.184 83 N C 1.785 177.278 175.510 -0.029 0.000 1.037 83 N CA 0.699 53.828 53.050 0.131 0.000 0.896 83 N CB -0.814 37.791 38.487 0.196 0.000 0.959 83 N HN 0.146 nan 8.380 nan 0.000 0.442 84 R N 1.488 121.824 120.500 -0.273 0.000 2.189 84 R HA 0.093 4.433 4.340 0.000 0.000 0.223 84 R C 1.687 177.570 176.300 -0.694 0.000 1.092 84 R CA 1.062 56.627 56.100 -0.893 0.000 0.989 84 R CB -0.500 29.463 30.300 -0.562 0.000 0.876 84 R HN 0.151 nan 8.270 nan 0.000 0.457 85 A N 0.341 122.956 122.820 -0.342 0.000 2.119 85 A HA 0.060 4.380 4.320 0.000 0.000 0.217 85 A C 0.945 178.536 177.584 0.011 0.000 1.153 85 A CA 0.407 52.240 52.037 -0.340 0.000 0.692 85 A CB -0.370 18.387 19.000 -0.405 0.000 0.799 85 A HN 0.296 nan 8.150 nan 0.000 0.458 86 L N 1.503 122.794 121.223 0.113 0.000 2.388 86 L HA 0.090 4.430 4.340 0.000 0.000 0.252 86 L C -0.374 176.482 176.870 -0.022 0.000 1.357 86 L CA -0.218 54.666 54.840 0.073 0.000 1.214 86 L CB -0.798 41.298 42.059 0.061 0.000 1.392 86 L HN 0.229 nan 8.230 nan 0.000 0.432 87 D N 1.409 121.788 120.400 -0.034 0.000 2.381 87 D HA 0.281 4.921 4.640 0.000 0.000 0.235 87 D C -1.519 174.738 176.300 -0.072 0.000 1.068 87 D CA -1.967 52.011 54.000 -0.038 0.000 0.832 87 D CB 1.917 42.673 40.800 -0.074 0.000 1.101 87 D HN -0.074 nan 8.370 nan 0.000 0.515 88 P HA -0.181 nan 4.420 nan 0.000 0.216 88 P C 1.534 178.762 177.300 -0.119 0.000 1.154 88 P CA 0.737 63.748 63.100 -0.149 0.000 0.865 88 P CB 0.224 31.893 31.700 -0.051 0.000 0.789 89 L N -3.011 118.187 121.223 -0.042 0.000 2.093 89 L HA -0.045 4.295 4.340 0.000 0.000 0.208 89 L C 1.457 178.307 176.870 -0.033 0.000 1.085 89 L CA 0.737 55.566 54.840 -0.019 0.000 0.755 89 L CB -0.373 41.696 42.059 0.017 0.000 0.904 89 L HN -0.115 nan 8.230 nan 0.000 0.435 93 A N 2.594 125.271 122.820 -0.237 0.000 1.873 93 A HA 0.330 4.650 4.320 0.000 0.000 0.218 93 A C 2.456 179.706 177.584 -0.557 0.000 1.193 93 A CA 2.824 54.661 52.037 -0.333 0.000 0.629 93 A CB -1.582 17.209 19.000 -0.349 0.000 0.826 93 A HN 1.449 nan 8.150 nan 0.000 0.447 94 A N -0.907 121.366 122.820 -0.911 0.000 1.930 94 A HA -0.031 4.289 4.320 0.000 0.000 0.217 94 A C 2.417 179.651 177.584 -0.582 0.000 1.175 94 A CA 2.024 53.305 52.037 -1.260 0.000 0.627 94 A CB -0.769 17.340 19.000 -1.484 0.000 0.815 94 A HN 0.471 nan 8.150 nan 0.000 0.443 95 S N -0.386 115.183 115.700 -0.219 0.000 2.406 95 S HA -0.105 4.365 4.470 0.000 0.000 0.228 95 S C 1.962 176.618 174.600 0.093 0.000 1.020 95 S CA 1.060 59.334 58.200 0.124 0.000 0.965 95 S CB -0.273 63.251 63.200 0.541 0.000 0.798 95 S HN 0.610 nan 8.310 nan 0.000 0.488 96 R N 1.199 121.716 120.500 0.028 0.000 2.120 96 R HA -0.007 4.333 4.340 0.000 0.000 0.234 96 R C 1.760 177.949 176.300 -0.185 0.000 1.123 96 R CA 0.895 57.023 56.100 0.047 0.000 0.975 96 R CB -0.129 30.195 30.300 0.039 0.000 0.866 96 R HN 0.233 nan 8.270 nan 0.000 0.446 97 K N 0.059 120.233 120.400 -0.377 0.000 2.211 97 K HA 0.029 4.349 4.320 0.000 0.000 0.201 97 K C 1.926 178.140 176.600 -0.643 0.000 1.052 97 K CA 0.513 56.401 56.287 -0.664 0.000 0.973 97 K CB -0.076 31.654 32.500 -1.284 0.000 0.766 97 K HN 0.059 nan 8.250 nan 0.000 0.466 98 L N 0.266 121.168 121.223 -0.534 0.000 2.044 98 L HA 0.019 4.359 4.340 0.000 0.000 0.205 98 L C 0.666 177.141 176.870 -0.659 0.000 1.075 98 L CA 1.362 55.881 54.840 -0.534 0.000 0.747 98 L CB -0.491 41.212 42.059 -0.593 0.000 0.903 98 L HN -0.065 nan 8.230 nan 0.000 0.435 99 F N -0.844 118.827 119.950 -0.465 0.000 2.385 99 F HA 0.464 4.991 4.527 0.000 0.000 0.336 99 F C 1.357 176.699 175.800 -0.763 0.000 1.100 99 F CA -1.011 56.563 58.000 -0.710 0.000 1.116 99 F CB 0.387 38.672 39.000 -1.191 0.000 1.166 99 F HN -0.092 nan 8.300 nan 0.000 0.511 100 G N 2.700 111.288 108.800 -0.353 0.000 3.090 100 G HA2 0.094 4.054 3.960 0.000 0.000 0.259 100 G HA3 0.094 4.054 3.960 0.000 0.000 0.259 100 G C -0.799 174.062 174.900 -0.065 0.000 0.797 100 G CA -0.020 44.976 45.100 -0.173 0.000 2.032 100 G HN 0.309 nan 8.290 nan 0.000 0.614 101 Y N 0.163 120.428 120.300 -0.059 0.000 2.376 101 Y HA 0.590 5.140 4.550 0.000 0.000 0.325 101 Y C 1.085 176.965 175.900 -0.035 0.000 1.199 101 Y CA -1.418 56.639 58.100 -0.072 0.000 1.206 101 Y CB 1.082 39.475 38.460 -0.111 0.000 1.229 101 Y HN 0.266 nan 8.280 nan 0.000 0.480 102 G N 1.392 110.293 108.800 0.167 0.000 2.588 102 G HA2 0.321 4.281 3.960 0.000 0.000 0.281 102 G HA3 0.321 4.281 3.960 0.000 0.000 0.281 102 G C -1.891 173.044 174.900 0.059 0.000 1.236 102 G CA -1.345 43.805 45.100 0.083 0.000 0.969 102 G HN 0.427 nan 8.290 nan 0.000 0.504 103 P HA -0.037 nan 4.420 nan 0.000 0.218 103 P C 1.782 179.081 177.300 -0.001 0.000 1.149 103 P CA 2.131 65.238 63.100 0.011 0.000 0.817 103 P CB 0.200 31.904 31.700 0.007 0.000 0.785 104 T N -5.332 109.218 114.554 -0.007 0.000 2.990 104 T HA 0.137 4.487 4.350 0.000 0.000 0.249 104 T C 0.634 175.302 174.700 -0.054 0.000 1.039 104 T CA -0.247 61.837 62.100 -0.027 0.000 1.036 104 T CB -0.700 68.154 68.868 -0.023 0.000 0.994 104 T HN 0.025 nan 8.240 nan 0.000 0.489 105 E N 3.494 123.665 120.200 -0.049 0.000 2.652 105 E HA 0.106 4.456 4.350 0.000 0.000 0.255 105 E C -2.419 174.082 176.600 -0.166 0.000 0.952 105 E CA -1.094 55.250 56.400 -0.095 0.000 0.947 105 E CB 0.031 29.711 29.700 -0.033 0.000 0.912 105 E HN 0.325 nan 8.360 nan 0.000 0.489 106 P HA -0.055 nan 4.420 nan 0.000 0.261 106 P C -0.850 176.233 177.300 -0.362 0.000 1.173 106 P CA 0.673 63.605 63.100 -0.280 0.000 0.760 106 P CB 0.386 31.912 31.700 -0.291 0.000 0.783 107 L N 3.316 124.319 121.223 -0.366 0.000 2.464 107 L HA 0.392 4.732 4.340 0.000 0.000 0.266 107 L C -0.943 175.618 176.870 -0.516 0.000 0.965 107 L CA -0.571 54.007 54.840 -0.436 0.000 0.833 107 L CB 2.088 43.954 42.059 -0.321 0.000 1.296 107 L HN 0.260 nan 8.230 nan 0.000 0.405 108 Q N 3.527 122.927 119.800 -0.666 0.000 2.359 108 Q HA 0.507 4.847 4.340 0.000 0.000 0.274 108 Q C -1.623 174.018 176.000 -0.599 0.000 1.074 108 Q CA -0.395 55.027 55.803 -0.636 0.000 0.810 108 Q CB 3.108 31.250 28.738 -0.994 0.000 1.342 108 Q HN 0.404 nan 8.270 nan 0.000 0.427 109 F N 1.188 121.076 119.950 -0.104 0.000 2.508 109 F HA 0.420 4.947 4.527 0.000 0.000 0.325 109 F C 0.885 176.745 175.800 0.099 0.000 1.090 109 F CA -0.443 57.589 58.000 0.054 0.000 0.945 109 F CB 1.137 40.190 39.000 0.089 0.000 1.156 109 F HN 0.438 nan 8.300 nan 0.000 0.463 110 I N 1.712 122.417 120.570 0.225 0.000 3.904 110 I HA 0.644 4.814 4.170 0.000 0.000 0.235 110 I C 0.130 176.043 176.117 -0.340 0.000 1.062 110 I CA 0.143 61.436 61.300 -0.013 0.000 1.574 110 I CB -0.151 37.817 38.000 -0.053 0.000 1.503 110 I HN 0.635 nan 8.210 nan 0.000 0.463 111 A N 0.266 122.580 122.820 -0.844 0.000 2.434 111 A HA 0.349 4.669 4.320 0.000 0.000 0.686 111 A C 0.875 178.059 177.584 -0.667 0.000 0.138 111 A CA -0.210 51.132 52.037 -1.158 0.000 0.027 111 A CB -1.454 17.041 19.000 -0.841 0.000 3.972 111 A HN 0.783 nan 8.150 nan 0.000 0.548 112 A N 3.362 125.720 122.820 -0.772 0.000 1.903 112 A HA -0.008 4.312 4.320 0.000 0.000 0.219 112 A C 0.254 177.683 177.584 -0.259 0.000 1.191 112 A CA 2.642 54.338 52.037 -0.569 0.000 0.638 112 A CB -1.438 17.209 19.000 -0.589 0.000 0.823 112 A HN 0.801 nan 8.150 nan 0.000 0.451 113 P HA -0.052 nan 4.420 nan 0.000 0.219 113 P C 1.420 178.664 177.300 -0.094 0.000 1.150 113 P CA 1.586 64.623 63.100 -0.106 0.000 0.814 113 P CB -0.214 31.437 31.700 -0.082 0.000 0.787 114 T N -1.087 113.393 114.554 -0.123 0.000 3.163 114 T HA 0.052 4.402 4.350 0.000 0.000 0.260 114 T C 1.291 175.950 174.700 -0.068 0.000 1.156 114 T CA 0.254 62.303 62.100 -0.083 0.000 1.072 114 T CB -1.030 67.791 68.868 -0.078 0.000 0.937 114 T HN -0.033 nan 8.240 nan 0.000 0.528 115 L N 0.079 121.256 121.223 -0.077 0.000 2.552 115 L HA 0.163 4.503 4.340 0.000 0.000 0.227 115 L C 2.716 179.570 176.870 -0.026 0.000 1.146 115 L CA 0.552 55.364 54.840 -0.047 0.000 0.858 115 L CB -0.361 41.672 42.059 -0.044 0.000 0.969 115 L HN 0.288 nan 8.230 nan 0.000 0.451 116 A N -0.135 122.668 122.820 -0.028 0.000 1.929 116 A HA -0.105 4.215 4.320 0.000 0.000 0.216 116 A C 0.855 178.429 177.584 -0.016 0.000 1.176 116 A CA 0.844 52.870 52.037 -0.017 0.000 0.628 116 A CB -0.325 18.665 19.000 -0.017 0.000 0.816 116 A HN 0.463 nan 8.150 nan 0.000 0.444 117 D N -1.015 119.371 120.400 -0.022 0.000 2.255 117 D HA 0.199 4.839 4.640 0.000 0.000 0.249 117 D C 0.499 176.782 176.300 -0.029 0.000 1.078 117 D CA -0.404 53.581 54.000 -0.023 0.000 0.896 117 D CB 1.335 42.120 40.800 -0.024 0.000 1.194 117 D HN 0.074 nan 8.370 nan 0.000 0.429 118 Q N 2.270 122.053 119.800 -0.029 0.000 2.124 118 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 118 Q C 2.036 178.000 176.000 -0.059 0.000 0.977 118 Q CA 2.262 58.043 55.803 -0.037 0.000 0.850 118 Q CB -0.562 28.156 28.738 -0.034 0.000 0.901 118 Q HN 0.700 nan 8.270 nan 0.000 0.429 119 A N -0.731 122.053 122.820 -0.060 0.000 1.892 119 A HA -0.184 4.136 4.320 0.000 0.000 0.218 119 A C 2.250 179.768 177.584 -0.108 0.000 1.188 119 A CA 1.872 53.861 52.037 -0.080 0.000 0.631 119 A CB -0.920 18.044 19.000 -0.061 0.000 0.822 119 A HN 0.275 nan 8.150 nan 0.000 0.447 120 V N -0.248 119.619 119.914 -0.078 0.000 2.427 120 V HA -0.234 3.886 4.120 0.000 0.000 0.248 120 V C 2.624 178.659 176.094 -0.097 0.000 1.051 120 V CA 2.169 64.425 62.300 -0.073 0.000 1.048 120 V CB -0.804 31.006 31.823 -0.022 0.000 0.666 120 V HN 0.531 nan 8.190 nan 0.000 0.456 121 R N -0.061 120.394 120.500 -0.075 0.000 2.075 121 R HA -0.141 4.199 4.340 0.000 0.000 0.232 121 R C 2.063 178.296 176.300 -0.112 0.000 1.126 121 R CA 1.655 57.718 56.100 -0.062 0.000 0.963 121 R CB -0.416 29.868 30.300 -0.027 0.000 0.858 121 R HN 0.457 nan 8.270 nan 0.000 0.435 122 D N -0.165 120.149 120.400 -0.144 0.000 2.144 122 D HA -0.101 4.539 4.640 0.000 0.000 0.199 122 D C 1.900 178.013 176.300 -0.312 0.000 0.984 122 D CA 1.496 55.383 54.000 -0.188 0.000 0.834 122 D CB -0.509 40.191 40.800 -0.168 0.000 0.955 122 D HN 0.360 nan 8.370 nan 0.000 0.465 123 G N 1.362 109.899 108.800 -0.438 0.000 2.433 123 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 123 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 123 G C 1.725 176.024 174.900 -1.002 0.000 1.186 123 G CA 1.099 45.650 45.100 -0.915 0.000 0.779 123 G HN 0.439 nan 8.290 nan 0.000 0.543 124 I N -1.659 118.673 120.570 -0.396 0.000 2.315 124 I HA -0.010 4.160 4.170 0.000 0.000 0.248 124 I C 2.712 178.836 176.117 0.012 0.000 1.117 124 I CA 0.902 62.234 61.300 0.055 0.000 1.404 124 I CB -0.485 37.619 38.000 0.172 0.000 1.071 124 I HN 0.007 nan 8.210 nan 0.000 0.419 125 R N 1.405 121.856 120.500 -0.081 0.000 2.083 125 R HA -0.165 4.175 4.340 0.000 0.000 0.237 125 R C 2.677 178.930 176.300 -0.078 0.000 1.137 125 R CA 2.295 58.359 56.100 -0.060 0.000 0.951 125 R CB -0.752 29.498 30.300 -0.083 0.000 0.851 125 R HN 0.663 nan 8.270 nan 0.000 0.434 126 E N 0.454 120.549 120.200 -0.174 0.000 2.153 126 E HA -0.190 4.160 4.350 0.000 0.000 0.194 126 E C 1.596 178.166 176.600 -0.050 0.000 0.988 126 E CA 1.315 57.615 56.400 -0.167 0.000 0.811 126 E CB -0.727 28.803 29.700 -0.283 0.000 0.746 126 E HN 0.395 nan 8.360 nan 0.000 0.466 127 W N -0.186 121.075 121.300 -0.065 0.000 2.381 127 W HA 0.037 4.697 4.660 0.000 0.000 0.301 127 W C 2.051 178.514 176.519 -0.093 0.000 1.205 127 W CA 0.600 57.895 57.345 -0.084 0.000 1.285 127 W CB -0.911 28.496 29.460 -0.090 0.000 1.133 127 W HN 0.234 nan 8.180 nan 0.000 0.521 128 L N 0.528 121.839 121.223 0.148 0.000 2.131 128 L HA -0.186 4.154 4.340 0.000 0.000 0.210 128 L C 1.722 178.605 176.870 0.021 0.000 1.092 128 L CA 1.830 56.704 54.840 0.057 0.000 0.759 128 L CB -1.756 40.332 42.059 0.049 0.000 0.903 128 L HN -0.074 nan 8.230 nan 0.000 0.435 129 D N -0.234 120.177 120.400 0.019 0.000 2.144 129 D HA -0.162 4.478 4.640 0.000 0.000 0.199 129 D C 2.076 178.372 176.300 -0.008 0.000 0.984 129 D CA 0.931 54.930 54.000 -0.002 0.000 0.834 129 D CB 0.020 40.811 40.800 -0.015 0.000 0.955 129 D HN 0.435 nan 8.370 nan 0.000 0.465 130 R N -0.926 119.574 120.500 0.001 0.000 2.359 130 R HA 0.311 4.651 4.340 0.000 0.000 0.231 130 R C 0.921 177.186 176.300 -0.058 0.000 0.913 130 R CA 0.661 56.751 56.100 -0.017 0.000 1.075 130 R CB 0.233 30.535 30.300 0.002 0.000 1.087 130 R HN 0.056 nan 8.270 nan 0.000 0.515 131 G N 0.919 109.673 108.800 -0.078 0.000 2.144 131 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 131 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 131 G C -0.002 174.715 174.900 -0.305 0.000 0.988 131 G CA -0.058 44.948 45.100 -0.157 0.000 0.659 131 G HN 0.148 nan 8.290 nan 0.000 0.522 132 V N 2.759 122.528 119.914 -0.241 0.000 2.572 132 V HA 0.207 4.327 4.120 0.000 0.000 0.291 132 V C 0.864 176.729 176.094 -0.383 0.000 1.039 132 V CA -0.600 61.488 62.300 -0.354 0.000 1.055 132 V CB 0.720 32.377 31.823 -0.277 0.000 0.969 132 V HN 0.350 nan 8.190 nan 0.000 0.482 133 H N 3.853 122.697 119.070 -0.377 0.000 3.160 133 H HA 0.174 4.730 4.556 0.000 0.000 0.257 133 H C -0.160 174.911 175.328 -0.428 0.000 1.140 133 H CA -0.121 55.666 56.048 -0.435 0.000 1.492 133 H CB 0.478 29.763 29.762 -0.794 0.000 1.529 133 H HN 0.344 nan 8.280 nan 0.000 0.490 134 V N 5.593 125.398 119.914 -0.180 0.000 2.385 134 V HA 0.095 4.215 4.120 0.000 0.000 0.269 134 V C 0.374 176.350 176.094 -0.196 0.000 1.043 134 V CA -0.512 61.675 62.300 -0.189 0.000 0.906 134 V CB 1.414 33.220 31.823 -0.027 0.000 0.995 134 V HN 0.385 nan 8.190 nan 0.000 0.467 135 V N 4.847 124.579 119.914 -0.304 0.000 2.409 135 V HA 0.712 4.832 4.120 0.000 0.000 0.291 135 V C 0.382 176.489 176.094 0.021 0.000 1.020 135 V CA -0.607 61.577 62.300 -0.193 0.000 0.848 135 V CB 1.726 33.351 31.823 -0.331 0.000 0.990 135 V HN 0.921 nan 8.190 nan 0.000 0.430 136 A N 5.443 128.313 122.820 0.083 0.000 2.274 136 A HA 0.803 5.123 4.320 0.000 0.000 0.309 136 A C -0.760 176.876 177.584 0.087 0.000 1.226 136 A CA -0.408 51.632 52.037 0.005 0.000 0.853 136 A CB 0.358 19.319 19.000 -0.064 0.000 1.146 136 A HN 0.964 nan 8.150 nan 0.000 0.518 137 Y N -0.135 120.086 120.300 -0.132 0.000 2.457 137 Y HA 0.826 5.376 4.550 0.000 0.000 0.333 137 Y C -1.250 174.426 175.900 -0.374 0.000 1.119 137 Y CA -2.153 55.891 58.100 -0.094 0.000 1.143 137 Y CB 0.903 39.284 38.460 -0.131 0.000 1.230 137 Y HN 0.400 nan 8.280 nan 0.000 0.469 138 F N 2.398 122.442 119.950 0.156 0.000 2.518 138 F HA 0.486 5.013 4.527 0.000 0.000 0.323 138 F C -0.177 175.731 175.800 0.180 0.000 1.129 138 F CA -0.655 57.408 58.000 0.105 0.000 0.920 138 F CB 2.107 41.178 39.000 0.118 0.000 1.160 138 F HN 0.578 nan 8.300 nan 0.000 0.440 139 Q N 1.851 121.817 119.800 0.278 0.000 2.416 139 Q HA 0.378 4.718 4.340 0.000 0.000 0.281 139 Q C 0.662 176.799 176.000 0.228 0.000 1.067 139 Q CA 0.312 56.292 55.803 0.295 0.000 0.809 139 Q CB 2.185 31.065 28.738 0.237 0.000 1.418 139 Q HN 0.822 nan 8.270 nan 0.000 0.411 140 E N 2.544 122.882 120.200 0.230 0.000 2.095 140 E HA -0.257 4.093 4.350 0.000 0.000 0.212 140 E C 1.091 177.767 176.600 0.127 0.000 1.044 140 E CA 2.226 58.724 56.400 0.164 0.000 0.857 140 E CB -0.386 29.403 29.700 0.149 0.000 0.764 140 E HN 0.525 nan 8.360 nan 0.000 0.462 141 K N -0.767 119.707 120.400 0.124 0.000 2.400 141 K HA 0.312 4.632 4.320 0.000 0.000 0.194 141 K C 1.978 178.623 176.600 0.075 0.000 1.033 141 K CA 0.183 56.525 56.287 0.093 0.000 1.021 141 K CB 0.068 32.623 32.500 0.092 0.000 0.808 141 K HN 0.448 nan 8.250 nan 0.000 0.505 142 L N -0.817 120.454 121.223 0.079 0.000 2.195 142 L HA 0.088 4.428 4.340 0.000 0.000 0.210 142 L C 1.997 178.877 176.870 0.016 0.000 1.167 142 L CA 0.950 55.804 54.840 0.023 0.000 2.087 142 L CB -0.771 41.279 42.059 -0.014 0.000 1.781 142 L HN 0.077 nan 8.230 nan 0.000 0.963 143 G N -0.832 107.968 108.800 -0.001 0.000 3.124 143 G HA2 0.378 4.338 3.960 0.000 0.000 0.212 143 G HA3 0.378 4.338 3.960 0.000 0.000 0.212 143 G C 0.600 175.606 174.900 0.177 0.000 1.181 143 G CA 0.447 45.584 45.100 0.060 0.000 0.803 143 G HN 0.776 nan 8.290 nan 0.000 0.529 144 G N 0.173 109.064 108.800 0.151 0.000 2.787 144 G HA2 -0.047 3.913 3.960 0.000 0.000 0.685 144 G HA3 -0.047 3.913 3.960 0.000 0.000 0.685 144 G C -0.188 174.840 174.900 0.213 0.000 1.437 144 G CA -0.140 45.052 45.100 0.155 0.000 0.872 144 G HN 0.883 nan 8.290 nan 0.000 0.566 145 E N -0.289 120.015 120.200 0.174 0.000 2.232 145 E HA 0.799 5.149 4.350 0.000 0.000 0.265 145 E C -0.071 176.596 176.600 0.111 0.000 1.001 145 E CA -1.187 55.329 56.400 0.194 0.000 0.870 145 E CB 1.676 31.498 29.700 0.204 0.000 1.175 145 E HN 0.586 nan 8.360 nan 0.000 0.407 146 L N 0.735 122.023 121.223 0.108 0.000 2.303 146 L HA 0.549 4.889 4.340 0.000 0.000 0.266 146 L C -0.428 176.416 176.870 -0.043 0.000 1.011 146 L CA -0.907 53.946 54.840 0.021 0.000 0.818 146 L CB 2.251 44.286 42.059 -0.040 0.000 1.326 146 L HN 0.572 nan 8.230 nan 0.000 0.435 147 S N 0.897 116.542 115.700 -0.092 0.000 2.548 147 S HA 0.623 5.093 4.470 0.000 0.000 0.286 147 S C -0.601 173.942 174.600 -0.095 0.000 1.098 147 S CA -0.648 57.438 58.200 -0.191 0.000 0.930 147 S CB 1.945 65.059 63.200 -0.144 0.000 1.070 147 S HN 0.486 nan 8.310 nan 0.000 0.480 148 I N 0.087 120.605 120.570 -0.086 0.000 2.519 148 I HA 0.492 4.662 4.170 0.000 0.000 0.287 148 I C 0.339 176.475 176.117 0.032 0.000 1.047 148 I CA -0.237 61.099 61.300 0.059 0.000 1.381 148 I CB 0.672 38.797 38.000 0.207 0.000 1.417 148 I HN 0.314 nan 8.210 nan 0.000 0.540 149 S N 4.326 120.052 115.700 0.043 0.000 2.562 149 S HA 0.079 4.549 4.470 0.000 0.000 0.281 149 S C 0.165 174.783 174.600 0.031 0.000 1.333 149 S CA -0.572 57.642 58.200 0.023 0.000 1.052 149 S CB 0.491 63.706 63.200 0.026 0.000 0.884 149 S HN 0.677 nan 8.310 nan 0.000 0.506 150 K N 1.551 121.950 120.400 -0.000 0.000 2.380 150 K HA 0.138 4.458 4.320 0.000 0.000 0.267 150 K C -0.524 176.089 176.600 0.022 0.000 0.990 150 K CA 0.434 56.718 56.287 -0.005 0.000 0.946 150 K CB 0.223 32.706 32.500 -0.029 0.000 0.937 150 K HN 0.607 nan 8.250 nan 0.000 0.491 151 T N 1.567 116.141 114.554 0.033 0.000 2.864 151 T HA 0.049 4.399 4.350 0.000 0.000 0.299 151 T C -0.042 174.679 174.700 0.036 0.000 1.166 151 T CA -0.724 61.401 62.100 0.042 0.000 1.007 151 T CB 1.368 70.275 68.868 0.066 0.000 1.219 151 T HN 0.755 nan 8.240 nan 0.000 0.506 152 D N -0.078 120.341 120.400 0.032 0.000 2.392 152 D HA -0.017 4.623 4.640 0.000 0.000 0.228 152 D C 0.971 177.296 176.300 0.041 0.000 1.003 152 D CA 0.467 54.484 54.000 0.028 0.000 0.917 152 D CB -0.014 40.799 40.800 0.022 0.000 0.890 152 D HN 0.291 nan 8.370 nan 0.000 0.532 153 S N -1.301 114.434 115.700 0.060 0.000 2.733 153 S HA 0.196 4.666 4.470 0.000 0.000 0.247 153 S C 0.093 174.768 174.600 0.126 0.000 1.043 153 S CA -0.222 58.026 58.200 0.080 0.000 1.066 153 S CB 0.647 63.889 63.200 0.071 0.000 1.045 153 S HN 0.438 nan 8.310 nan 0.000 0.586 154 S N 1.512 117.289 115.700 0.129 0.000 2.550 154 S HA 0.740 5.210 4.470 0.000 0.000 0.270 154 S C -3.521 171.136 174.600 0.095 0.000 1.145 154 S CA -1.404 56.912 58.200 0.193 0.000 0.852 154 S CB 2.104 65.476 63.200 0.287 0.000 1.119 154 S HN -0.046 nan 8.310 nan 0.000 0.465 155 P HA 0.601 nan 4.420 nan 0.000 0.283 155 P C -0.294 176.894 177.300 -0.187 0.000 1.271 155 P CA -0.212 62.796 63.100 -0.154 0.000 0.841 155 P CB 0.315 31.811 31.700 -0.340 0.000 1.122 156 E N 0.855 120.901 120.200 -0.257 0.000 2.373 156 E HA 0.387 4.737 4.350 0.000 0.000 0.267 156 E C -1.294 175.022 176.600 -0.474 0.000 1.032 156 E CA 0.033 56.298 56.400 -0.225 0.000 0.889 156 E CB -0.165 29.427 29.700 -0.179 0.000 0.984 156 E HN 0.427 nan 8.360 nan 0.000 0.425 157 F N 0.386 120.206 119.950 -0.216 0.000 2.569 157 F HA 0.499 5.026 4.527 0.000 0.000 0.312 157 F C 0.243 175.710 175.800 -0.554 0.000 1.109 157 F CA -0.560 57.253 58.000 -0.311 0.000 0.919 157 F CB 2.893 41.733 39.000 -0.267 0.000 1.211 157 F HN 0.395 nan 8.300 nan 0.000 0.446 158 S N 2.448 117.980 115.700 -0.280 0.000 2.509 158 S HA 0.709 5.179 4.470 0.000 0.000 0.297 158 S C -1.188 173.179 174.600 -0.389 0.000 1.118 158 S CA -0.493 57.479 58.200 -0.380 0.000 1.074 158 S CB 0.760 63.879 63.200 -0.134 0.000 1.038 158 S HN 0.287 nan 8.310 nan 0.000 0.498 159 F N 1.408 121.429 119.950 0.118 0.000 2.443 159 F HA 0.383 4.910 4.527 0.000 0.000 0.335 159 F C 1.237 177.123 175.800 0.143 0.000 1.104 159 F CA -1.294 56.775 58.000 0.115 0.000 1.013 159 F CB 0.686 39.767 39.000 0.136 0.000 1.136 159 F HN 0.424 nan 8.300 nan 0.000 0.470 160 D N 1.135 121.701 120.400 0.278 0.000 2.097 160 D HA -0.144 4.496 4.640 0.000 0.000 0.195 160 D C -0.079 176.533 176.300 0.520 0.000 0.989 160 D CA 1.813 55.961 54.000 0.247 0.000 0.827 160 D CB 0.048 40.860 40.800 0.019 0.000 0.966 160 D HN 0.281 nan 8.370 nan 0.000 0.456 161 W N 0.448 121.863 121.300 0.193 0.000 2.656 161 W HA 0.404 5.064 4.660 0.000 0.000 0.327 161 W C -0.559 176.112 176.519 0.252 0.000 1.041 161 W CA -0.958 56.517 57.345 0.216 0.000 1.229 161 W CB 0.994 30.532 29.460 0.130 0.000 1.397 161 W HN -0.461 nan 8.180 nan 0.000 0.479 162 T N 5.056 119.930 114.554 0.534 0.000 2.842 162 T HA 0.535 4.885 4.350 0.000 0.000 0.308 162 T C -0.162 174.855 174.700 0.528 0.000 1.041 162 T CA -0.526 61.834 62.100 0.433 0.000 0.964 162 T CB 0.160 69.231 68.868 0.339 0.000 0.972 162 T HN 0.042 nan 8.240 nan 0.000 0.460 163 L N 2.570 124.081 121.223 0.479 0.000 2.292 163 L HA 0.812 5.152 4.340 0.000 0.000 0.284 163 L C 0.302 177.529 176.870 0.595 0.000 1.065 163 L CA -0.935 54.243 54.840 0.563 0.000 0.806 163 L CB 0.940 43.385 42.059 0.643 0.000 1.175 163 L HN 0.610 nan 8.230 nan 0.000 0.431 164 A N 2.662 125.760 122.820 0.464 0.000 2.357 164 A HA 0.378 4.698 4.320 0.000 0.000 0.295 164 A C -0.388 177.275 177.584 0.131 0.000 1.121 164 A CA -0.589 51.663 52.037 0.358 0.000 0.742 164 A CB 0.709 19.947 19.000 0.395 0.000 1.181 164 A HN 0.754 nan 8.150 nan 0.000 0.454 165 E N 1.992 122.197 120.200 0.008 0.000 2.161 165 E HA 0.195 4.545 4.350 0.000 0.000 0.263 165 E C -0.337 176.269 176.600 0.010 0.000 1.185 165 E CA 0.044 56.368 56.400 -0.126 0.000 0.938 165 E CB 0.410 30.019 29.700 -0.152 0.000 1.023 165 E HN 0.466 nan 8.360 nan 0.000 0.433 166 V N 3.958 123.877 119.914 0.009 0.000 2.555 166 V HA -0.048 4.072 4.120 0.000 0.000 0.286 166 V C 1.337 177.453 176.094 0.038 0.000 1.044 166 V CA 0.451 62.777 62.300 0.044 0.000 1.026 166 V CB 0.993 32.843 31.823 0.046 0.000 0.981 166 V HN 0.771 nan 8.190 nan 0.000 0.480 167 E N 2.412 122.643 120.200 0.051 0.000 2.541 167 E HA 0.286 4.636 4.350 0.000 0.000 0.219 167 E C 0.448 177.078 176.600 0.050 0.000 0.922 167 E CA 0.009 56.438 56.400 0.048 0.000 1.095 167 E CB 1.042 30.772 29.700 0.050 0.000 1.112 167 E HN 0.517 nan 8.360 nan 0.000 0.516 168 S N -0.133 115.601 115.700 0.057 0.000 2.542 168 S HA 0.421 4.891 4.470 0.000 0.000 0.276 168 S C -0.611 174.028 174.600 0.066 0.000 1.148 168 S CA -0.761 57.477 58.200 0.063 0.000 0.886 168 S CB 1.291 64.525 63.200 0.058 0.000 1.109 168 S HN 0.443 nan 8.310 nan 0.000 0.458 169 I N 1.097 121.716 120.570 0.081 0.000 4.541 169 I HA 0.457 4.627 4.170 0.000 0.000 0.337 169 I C 0.702 176.885 176.117 0.110 0.000 1.338 169 I CA -0.249 61.097 61.300 0.078 0.000 1.244 169 I CB 0.180 38.222 38.000 0.070 0.000 1.417 169 I HN 0.590 nan 8.210 nan 0.000 0.501 170 Y N 2.756 123.058 120.300 0.004 0.000 2.314 170 Y HA 0.407 4.957 4.550 0.000 0.000 0.294 170 Y C -0.446 175.456 175.900 0.002 0.000 1.139 170 Y CA 0.939 59.038 58.100 -0.001 0.000 1.162 170 Y CB -1.281 37.174 38.460 -0.008 0.000 1.121 170 Y HN 0.062 nan 8.280 nan 0.000 0.529 171 P HA -0.076 nan 4.420 nan 0.000 0.210 171 P C -0.679 176.489 177.300 -0.219 0.000 1.189 171 P CA 2.268 65.210 63.100 -0.264 0.000 0.920 171 P CB -0.195 31.459 31.700 -0.076 0.000 0.782 172 V N -7.351 112.506 119.914 -0.095 0.000 3.188 172 V HA 0.506 4.626 4.120 0.000 0.000 0.305 172 V C -2.951 173.139 176.094 -0.007 0.000 1.232 172 V CA -2.683 59.583 62.300 -0.057 0.000 1.043 172 V CB 1.210 33.008 31.823 -0.041 0.000 1.068 172 V HN -0.151 nan 8.190 nan 0.000 0.439 173 P HA 0.245 nan 4.420 nan 0.000 0.267 173 P C -1.059 176.268 177.300 0.044 0.000 1.209 173 P CA 0.281 63.406 63.100 0.041 0.000 0.763 173 P CB 0.640 32.373 31.700 0.056 0.000 0.816 174 K N 4.218 124.651 120.400 0.054 0.000 2.482 174 K HA 0.512 4.832 4.320 0.000 0.000 0.251 174 K C -0.626 176.017 176.600 0.072 0.000 0.936 174 K CA -1.022 55.299 56.287 0.057 0.000 0.791 174 K CB 1.181 33.709 32.500 0.046 0.000 1.213 174 K HN 0.475 nan 8.250 nan 0.000 0.428 175 I N 1.368 121.988 120.570 0.085 0.000 2.404 175 I HA 0.383 4.553 4.170 0.000 0.000 0.293 175 I C 0.749 176.930 176.117 0.107 0.000 0.992 175 I CA -0.735 60.628 61.300 0.104 0.000 1.149 175 I CB 2.056 40.139 38.000 0.139 0.000 1.315 175 I HN 0.706 nan 8.210 nan 0.000 0.446 176 K N 4.609 125.066 120.400 0.095 0.000 2.057 176 K HA 0.117 4.437 4.320 0.000 0.000 0.206 176 K C 0.662 177.331 176.600 0.114 0.000 1.050 176 K CA 1.066 57.407 56.287 0.090 0.000 0.935 176 K CB 0.341 32.884 32.500 0.071 0.000 0.715 176 K HN 0.802 nan 8.250 nan 0.000 0.439 177 R N -1.750 118.843 120.500 0.155 0.000 2.728 177 R HA 0.194 4.534 4.340 0.000 0.000 0.274 177 R C -1.976 174.530 176.300 0.343 0.000 1.030 177 R CA -0.835 55.379 56.100 0.191 0.000 0.876 177 R CB 1.284 31.683 30.300 0.165 0.000 1.259 177 R HN 0.103 nan 8.270 nan 0.000 0.468 178 Y N -1.381 119.066 120.300 0.245 0.000 2.562 178 Y HA 0.859 5.409 4.550 0.000 0.000 0.345 178 Y C -0.704 175.260 175.900 0.106 0.000 1.045 178 Y CA -0.889 57.374 58.100 0.271 0.000 1.028 178 Y CB 1.939 40.480 38.460 0.136 0.000 1.297 178 Y HN 0.627 nan 8.280 nan 0.000 0.463 179 G N 0.910 109.825 108.800 0.191 0.000 2.537 179 G HA2 0.640 4.600 3.960 0.000 0.000 0.308 179 G HA3 0.640 4.600 3.960 0.000 0.000 0.308 179 G C -1.515 173.403 174.900 0.030 0.000 1.237 179 G CA -0.774 44.203 45.100 -0.205 0.000 0.968 179 G HN 1.416 nan 8.290 nan 0.000 0.481 180 V N -1.247 118.604 119.914 -0.105 0.000 2.656 180 V HA 0.872 4.993 4.120 0.000 0.000 0.307 180 V C -1.107 174.983 176.094 -0.006 0.000 1.051 180 V CA -1.100 61.120 62.300 -0.135 0.000 0.893 180 V CB 1.504 32.938 31.823 -0.649 0.000 0.999 180 V HN 0.690 nan 8.190 nan 0.000 0.426 181 L N 2.928 124.205 121.223 0.090 0.000 2.381 181 L HA 0.778 5.118 4.340 0.000 0.000 0.268 181 L C -0.486 176.296 176.870 -0.146 0.000 0.997 181 L CA -0.069 54.786 54.840 0.024 0.000 0.818 181 L CB 2.091 44.226 42.059 0.126 0.000 1.310 181 L HN 0.818 nan 8.230 nan 0.000 0.416 182 E N 4.433 124.408 120.200 -0.374 0.000 2.176 182 E HA 0.426 4.776 4.350 0.000 0.000 0.267 182 E C -1.237 175.135 176.600 -0.381 0.000 0.893 182 E CA -0.491 55.603 56.400 -0.509 0.000 0.761 182 E CB 2.376 31.388 29.700 -1.147 0.000 1.133 182 E HN 0.325 nan 8.360 nan 0.000 0.409 183 I N 2.984 123.367 120.570 -0.312 0.000 2.339 183 I HA 0.066 4.236 4.170 0.000 0.000 0.290 183 I C 0.010 176.105 176.117 -0.037 0.000 0.994 183 I CA -0.502 60.657 61.300 -0.236 0.000 1.191 183 I CB 1.086 38.832 38.000 -0.424 0.000 1.343 183 I HN 0.057 nan 8.210 nan 0.000 0.458 184 Q N 4.863 124.703 119.800 0.067 0.000 2.360 184 Q HA 0.346 4.686 4.340 0.000 0.000 0.254 184 Q C 0.163 176.239 176.000 0.126 0.000 0.975 184 Q CA -0.160 55.732 55.803 0.147 0.000 0.912 184 Q CB 1.564 30.435 28.738 0.222 0.000 1.212 184 Q HN 0.693 nan 8.270 nan 0.000 0.452 188 F N 0.573 120.478 119.950 -0.075 0.000 2.733 188 F HA 0.393 4.920 4.527 0.000 0.000 0.380 188 F C 1.382 177.149 175.800 -0.055 0.000 1.324 188 F CA 0.151 58.087 58.000 -0.107 0.000 1.178 188 F CB -0.092 38.836 39.000 -0.120 0.000 1.093 188 F HN 0.842 nan 8.300 nan 0.000 0.512 189 H N -0.921 118.154 119.070 0.008 0.000 1.867 189 H HA -0.298 4.258 4.556 0.000 0.000 0.090 189 H C 1.848 177.187 175.328 0.017 0.000 0.579 189 H CA 1.810 57.853 56.048 -0.007 0.000 1.857 189 H CB -1.220 28.517 29.762 -0.042 0.000 2.192 189 H HN 0.446 nan 8.280 nan 0.000 0.954 190 G N -0.558 108.334 108.800 0.152 0.000 2.873 190 G HA2 0.561 4.521 3.960 0.000 0.000 0.170 190 G HA3 0.561 4.521 3.960 0.000 0.000 0.170 190 G C 0.209 175.143 174.900 0.056 0.000 1.608 190 G CA 0.422 45.570 45.100 0.080 0.000 1.084 190 G HN 0.897 nan 8.290 nan 0.000 0.563 191 S N -2.764 112.957 115.700 0.035 0.000 2.634 191 S HA 0.639 5.109 4.470 0.000 0.000 0.296 191 S C -0.140 174.450 174.600 -0.016 0.000 1.104 191 S CA -0.735 57.505 58.200 0.067 0.000 0.920 191 S CB 1.029 64.286 63.200 0.095 0.000 1.111 191 S HN 0.427 nan 8.310 nan 0.000 0.493 192 Y N 0.945 121.265 120.300 0.033 0.000 2.462 192 Y HA 0.077 4.627 4.550 0.000 0.000 0.261 192 Y C 2.384 178.283 175.900 -0.000 0.000 1.146 192 Y CA 0.172 58.281 58.100 0.015 0.000 1.283 192 Y CB 0.379 38.835 38.460 -0.007 0.000 1.090 192 Y HN 0.803 nan 8.280 nan 0.000 0.526 193 K N -0.226 120.218 120.400 0.074 0.000 2.211 193 K HA -0.201 4.119 4.320 0.000 0.000 0.204 193 K C 0.975 177.486 176.600 -0.148 0.000 1.047 193 K CA 1.829 58.072 56.287 -0.072 0.000 0.935 193 K CB -0.449 31.945 32.500 -0.177 0.000 0.728 193 K HN 0.445 nan 8.250 nan 0.000 0.452 194 H N 0.747 119.846 119.070 0.048 0.000 2.384 194 H HA 0.131 4.687 4.556 0.000 0.000 0.300 194 H C 2.376 177.717 175.328 0.021 0.000 1.057 194 H CA 1.252 57.316 56.048 0.027 0.000 1.370 194 H CB -0.005 29.762 29.762 0.009 0.000 1.417 194 H HN 0.403 nan 8.280 nan 0.000 0.527 195 A N 1.680 124.585 122.820 0.141 0.000 1.872 195 A HA -0.008 4.312 4.320 0.000 0.000 0.214 195 A C 2.754 180.364 177.584 0.043 0.000 1.187 195 A CA 1.705 53.785 52.037 0.070 0.000 0.614 195 A CB -1.153 17.880 19.000 0.055 0.000 0.826 195 A HN 0.264 nan 8.150 nan 0.000 0.442 196 V N -0.582 119.386 119.914 0.089 0.000 2.626 196 V HA 0.049 4.169 4.120 0.000 0.000 0.252 196 V C 2.423 178.566 176.094 0.081 0.000 1.067 196 V CA 2.591 64.952 62.300 0.101 0.000 1.081 196 V CB -1.344 30.570 31.823 0.152 0.000 0.686 196 V HN 0.484 nan 8.190 nan 0.000 0.468 197 G N -0.521 108.314 108.800 0.058 0.000 2.394 197 G HA2 0.053 4.013 3.960 0.000 0.000 0.215 197 G HA3 0.053 4.013 3.960 0.000 0.000 0.215 197 G C 1.789 176.714 174.900 0.043 0.000 1.165 197 G CA 1.376 46.505 45.100 0.048 0.000 0.784 197 G HN 0.863 nan 8.290 nan 0.000 0.535 198 A N 0.802 123.643 122.820 0.036 0.000 1.873 198 A HA 0.237 4.558 4.320 0.000 0.000 0.215 198 A C 2.659 180.238 177.584 -0.008 0.000 1.186 198 A CA 2.185 54.235 52.037 0.021 0.000 0.616 198 A CB -0.785 18.230 19.000 0.024 0.000 0.823 198 A HN 0.943 nan 8.150 nan 0.000 0.442 199 I N -0.322 120.215 120.570 -0.055 0.000 3.001 199 I HA -0.060 4.110 4.170 0.000 0.000 0.268 199 I C 1.904 177.989 176.117 -0.054 0.000 1.267 199 I CA 2.443 63.668 61.300 -0.125 0.000 1.472 199 I CB -1.409 36.387 38.000 -0.340 0.000 1.089 199 I HN 0.536 nan 8.210 nan 0.000 0.468 200 D N 0.903 121.318 120.400 0.025 0.000 2.091 200 D HA -0.170 4.470 4.640 0.000 0.000 0.199 200 D C 2.086 178.431 176.300 0.074 0.000 0.980 200 D CA 2.053 56.114 54.000 0.101 0.000 0.831 200 D CB -0.065 40.805 40.800 0.116 0.000 0.987 200 D HN 0.571 nan 8.370 nan 0.000 0.460 201 I N -0.859 119.740 120.570 0.048 0.000 2.493 201 I HA -0.049 4.121 4.170 0.000 0.000 0.254 201 I C 2.173 178.308 176.117 0.031 0.000 1.160 201 I CA 1.239 62.562 61.300 0.039 0.000 1.445 201 I CB -1.461 36.558 38.000 0.031 0.000 1.086 201 I HN -0.003 nan 8.210 nan 0.000 0.433 202 A N 2.178 125.011 122.820 0.023 0.000 1.898 202 A HA 0.030 4.350 4.320 0.000 0.000 0.216 202 A C 2.698 180.299 177.584 0.028 0.000 1.181 202 A CA 2.686 54.733 52.037 0.016 0.000 0.620 202 A CB -1.229 17.770 19.000 -0.002 0.000 0.819 202 A HN 0.497 nan 8.150 nan 0.000 0.442 203 L N -0.814 120.437 121.223 0.047 0.000 2.109 203 L HA 0.226 4.566 4.340 0.000 0.000 0.207 203 L C 1.463 178.369 176.870 0.059 0.000 1.086 203 L CA 1.532 56.417 54.840 0.075 0.000 0.760 203 L CB -1.564 40.586 42.059 0.151 0.000 0.910 203 L HN 0.203 nan 8.230 nan 0.000 0.437 204 V N 1.488 121.435 119.914 0.054 0.000 2.372 204 V HA 0.571 4.691 4.120 0.000 0.000 0.261 204 V C 0.650 176.760 176.094 0.028 0.000 1.055 204 V CA 0.103 62.427 62.300 0.039 0.000 0.930 204 V CB -0.927 30.920 31.823 0.041 0.000 1.031 204 V HN 1.255 nan 8.190 nan 0.000 0.479 205 E N 3.009 123.222 120.200 0.020 0.000 5.642 205 E HA 0.266 4.616 4.350 0.000 0.000 0.186 205 E C 0.857 177.466 176.600 0.015 0.000 1.588 205 E CA 0.897 57.306 56.400 0.015 0.000 1.263 205 E CB -1.297 28.411 29.700 0.014 0.000 1.005 205 E HN 2.646 nan 8.360 nan 0.000 0.322 215 T N 3.536 118.095 114.554 0.008 0.000 2.928 215 T HA 0.185 4.535 4.350 0.000 0.000 0.305 215 T C -0.937 173.770 174.700 0.011 0.000 1.035 215 T CA -0.434 61.671 62.100 0.007 0.000 1.145 215 T CB 0.841 69.714 68.868 0.008 0.000 0.963 215 T HN -0.040 nan 8.240 nan 0.000 0.545 216 P HA -0.083 nan 4.420 nan 0.000 0.216 216 P C 1.251 178.562 177.300 0.019 0.000 1.150 216 P CA 1.444 64.552 63.100 0.014 0.000 0.837 216 P CB -0.126 31.579 31.700 0.009 0.000 0.786 217 A N 0.090 122.918 122.820 0.014 0.000 1.898 217 A HA 0.082 4.402 4.320 0.000 0.000 0.214 217 A C 2.585 180.178 177.584 0.014 0.000 1.183 217 A CA 1.717 53.762 52.037 0.014 0.000 0.622 217 A CB -1.670 17.337 19.000 0.010 0.000 0.824 217 A HN 0.293 nan 8.150 nan 0.000 0.444 218 G N -0.987 107.821 108.800 0.013 0.000 2.394 218 G HA2 0.025 3.985 3.960 0.000 0.000 0.215 218 G HA3 0.025 3.985 3.960 0.000 0.000 0.215 218 G C 1.709 176.616 174.900 0.012 0.000 1.165 218 G CA 1.448 46.554 45.100 0.010 0.000 0.784 218 G HN 0.736 nan 8.290 nan 0.000 0.535 219 R N 0.572 121.086 120.500 0.023 0.000 2.148 219 R HA 0.464 4.805 4.340 0.000 0.000 0.223 219 R C 2.722 179.056 176.300 0.056 0.000 1.088 219 R CA 1.689 57.814 56.100 0.042 0.000 0.985 219 R CB -1.073 29.262 30.300 0.059 0.000 0.880 219 R HN 0.507 nan 8.270 nan 0.000 0.451 220 A N 0.751 123.598 122.820 0.045 0.000 1.969 220 A HA 0.277 4.597 4.320 0.000 0.000 0.218 220 A C 2.761 180.361 177.584 0.026 0.000 1.169 220 A CA 1.584 53.647 52.037 0.044 0.000 0.635 220 A CB -0.624 18.396 19.000 0.034 0.000 0.810 220 A HN 0.822 nan 8.150 nan 0.000 0.445 221 A N -0.464 122.366 122.820 0.017 0.000 1.897 221 A HA 0.218 4.538 4.320 0.000 0.000 0.215 221 A C 2.347 179.935 177.584 0.007 0.000 1.181 221 A CA 1.896 53.939 52.037 0.011 0.000 0.620 221 A CB -1.089 17.917 19.000 0.010 0.000 0.821 221 A HN 1.223 nan 8.150 nan 0.000 0.443 222 L N 0.117 121.339 121.223 -0.001 0.000 2.362 222 L HA 0.001 4.341 4.340 0.000 0.000 0.219 222 L C 2.681 179.543 176.870 -0.013 0.000 1.134 222 L CA 2.655 57.483 54.840 -0.020 0.000 0.807 222 L CB -1.944 40.085 42.059 -0.050 0.000 0.927 222 L HN 0.763 nan 8.230 nan 0.000 0.447 223 S N -1.011 114.689 115.700 0.000 0.000 2.438 223 S HA 0.241 4.711 4.470 0.000 0.000 0.220 223 S C 1.519 176.102 174.600 -0.028 0.000 1.045 223 S CA 0.671 58.857 58.200 -0.022 0.000 0.940 223 S CB -0.712 62.491 63.200 0.005 0.000 0.863 223 S HN 1.024 nan 8.310 nan 0.000 0.539 224 K N 2.220 122.613 120.400 -0.012 0.000 2.351 224 K HA 0.605 4.925 4.320 0.000 0.000 0.287 224 K C -0.060 176.523 176.600 -0.028 0.000 1.068 224 K CA 0.335 56.609 56.287 -0.022 0.000 0.998 224 K CB -1.446 31.045 32.500 -0.015 0.000 0.968 224 K HN 1.065 nan 8.250 nan 0.000 0.464 228 G N 0.377 109.216 108.800 0.065 0.000 2.516 228 G HA2 0.450 4.410 3.960 0.000 0.000 0.276 228 G HA3 0.450 4.410 3.960 0.000 0.000 0.276 228 G C -2.423 172.440 174.900 -0.061 0.000 1.390 228 G CA -0.776 44.370 45.100 0.077 0.000 1.050 228 G HN 0.197 nan 8.290 nan 0.000 0.519 229 P HA 0.073 nan 4.420 nan 0.000 0.270 229 P C -0.202 176.740 177.300 -0.597 0.000 1.223 229 P CA -0.377 61.978 63.100 -1.241 0.000 0.785 229 P CB 0.528 31.421 31.700 -1.344 0.000 0.923 230 N N 1.592 119.856 118.700 -0.727 0.000 3.271 230 N HA 0.112 4.852 4.740 0.000 0.000 0.303 230 N C 0.739 176.038 175.510 -0.351 0.000 1.415 230 N CA -0.018 52.683 53.050 -0.582 0.000 1.159 230 N CB -0.690 37.387 38.487 -0.683 0.000 1.432 230 N HN 0.322 nan 8.380 nan 0.000 0.521 231 L N 0.082 121.138 121.223 -0.279 0.000 2.549 231 L HA -0.157 4.183 4.340 0.000 0.000 0.230 231 L C 2.229 179.068 176.870 -0.051 0.000 1.162 231 L CA 0.530 55.263 54.840 -0.178 0.000 0.834 231 L CB -0.305 41.660 42.059 -0.157 0.000 0.947 231 L HN 0.341 nan 8.230 nan 0.000 0.452 232 S N -0.485 115.185 115.700 -0.049 0.000 2.370 232 S HA -0.202 4.268 4.470 0.000 0.000 0.226 232 S C 1.191 175.805 174.600 0.024 0.000 1.033 232 S CA 1.346 59.546 58.200 0.000 0.000 1.011 232 S CB -1.164 62.033 63.200 -0.004 0.000 0.852 232 S HN 0.546 nan 8.310 nan 0.000 0.457 233 N N 0.678 119.376 118.700 -0.003 0.000 2.707 233 N HA 0.586 5.326 4.740 0.000 0.000 0.235 233 N C 0.304 175.847 175.510 0.054 0.000 1.028 233 N CA -0.164 52.901 53.050 0.024 0.000 0.906 233 N CB 1.184 39.674 38.487 0.005 0.000 1.131 233 N HN 0.613 nan 8.380 nan 0.000 0.509 234 V N -3.255 116.722 119.914 0.105 0.000 3.562 234 V HA 0.493 4.613 4.120 0.000 0.000 0.270 234 V C 0.973 177.243 176.094 0.294 0.000 1.418 234 V CA 0.361 62.797 62.300 0.227 0.000 1.033 234 V CB -0.364 31.628 31.823 0.283 0.000 0.820 234 V HN 0.559 nan 8.190 nan 0.000 0.441 235 F N 0.265 120.088 119.950 -0.213 0.000 2.883 235 F HA 0.415 4.942 4.527 0.000 0.000 0.351 235 F C 1.877 177.493 175.800 -0.308 0.000 0.970 235 F CA 0.081 57.765 58.000 -0.527 0.000 1.130 235 F CB 0.731 38.974 39.000 -1.262 0.000 1.015 235 F HN -0.220 nan 8.300 nan 0.000 0.585 236 K N 0.767 121.157 120.400 -0.017 0.000 2.057 236 K HA -0.061 4.259 4.320 0.000 0.000 0.207 236 K C 1.757 178.351 176.600 -0.010 0.000 1.049 236 K CA 1.303 57.603 56.287 0.022 0.000 0.931 236 K CB -0.400 32.130 32.500 0.050 0.000 0.714 236 K HN 0.335 nan 8.250 nan 0.000 0.440 237 R N 0.192 120.685 120.500 -0.011 0.000 2.200 237 R HA 0.031 4.371 4.340 0.000 0.000 0.208 237 R C 2.052 178.355 176.300 0.005 0.000 1.033 237 R CA 0.904 57.011 56.100 0.012 0.000 1.000 237 R CB 0.037 30.358 30.300 0.034 0.000 0.906 237 R HN 0.149 nan 8.270 nan 0.000 0.462 238 T N 0.504 115.001 114.554 -0.094 0.000 2.939 238 T HA -0.029 4.322 4.350 0.000 0.000 0.254 238 T C 1.250 175.742 174.700 -0.346 0.000 1.041 238 T CA 0.480 62.488 62.100 -0.154 0.000 1.142 238 T CB -0.174 68.601 68.868 -0.155 0.000 0.874 238 T HN 0.137 nan 8.240 nan 0.000 0.452 239 F N 1.234 120.772 119.950 -0.687 0.000 2.063 239 F HA -0.291 4.236 4.527 0.000 0.000 0.298 239 F C 2.137 177.740 175.800 -0.328 0.000 1.109 239 F CA 1.764 59.326 58.000 -0.731 0.000 1.212 239 F CB -0.438 38.161 39.000 -0.668 0.000 0.973 239 F HN 0.235 nan 8.300 nan 0.000 0.480 240 Y N 1.653 121.796 120.300 -0.262 0.000 2.070 240 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 240 Y C 1.691 177.490 175.900 -0.169 0.000 1.148 240 Y CA 1.380 59.366 58.100 -0.191 0.000 1.125 240 Y CB -0.968 37.508 38.460 0.027 0.000 0.975 240 Y HN 0.401 nan 8.280 nan 0.000 0.492 244 Y N 1.592 121.528 120.300 -0.607 0.000 2.153 244 Y HA -0.009 4.541 4.550 0.000 0.000 0.289 244 Y C 2.210 177.868 175.900 -0.404 0.000 1.127 244 Y CA 2.541 60.313 58.100 -0.547 0.000 1.131 244 Y CB -0.001 37.952 38.460 -0.845 0.000 0.995 244 Y HN 0.281 nan 8.280 nan 0.000 0.505 245 K N -0.830 119.450 120.400 -0.199 0.000 2.211 245 K HA -0.118 4.202 4.320 0.000 0.000 0.203 245 K C 1.662 178.342 176.600 0.134 0.000 1.050 245 K CA 0.830 57.093 56.287 -0.040 0.000 0.945 245 K CB -0.202 32.315 32.500 0.028 0.000 0.732 245 K HN 0.219 nan 8.250 nan 0.000 0.451 246 F N 0.923 120.840 119.950 -0.055 0.000 2.293 246 F HA -0.045 4.482 4.527 0.000 0.000 0.300 246 F C 2.331 178.079 175.800 -0.086 0.000 1.086 246 F CA 0.451 58.416 58.000 -0.058 0.000 1.375 246 F CB -0.904 38.037 39.000 -0.099 0.000 1.045 246 F HN -0.001 nan 8.300 nan 0.000 0.516 247 A N -0.087 122.753 122.820 0.033 0.000 1.969 247 A HA -0.070 4.250 4.320 0.000 0.000 0.218 247 A C 2.164 179.746 177.584 -0.004 0.000 1.169 247 A CA 1.025 53.025 52.037 -0.062 0.000 0.635 247 A CB -0.908 17.942 19.000 -0.251 0.000 0.810 247 A HN 0.370 nan 8.150 nan 0.000 0.445 248 L N 0.557 121.784 121.223 0.006 0.000 2.492 248 L HA -0.053 4.287 4.340 0.000 0.000 0.223 248 L C 2.703 179.634 176.870 0.102 0.000 1.132 248 L CA 0.847 55.729 54.840 0.069 0.000 0.850 248 L CB -0.412 41.700 42.059 0.088 0.000 0.966 248 L HN 0.548 nan 8.230 nan 0.000 0.454 249 S N 0.519 116.265 115.700 0.077 0.000 2.356 249 S HA -0.133 4.337 4.470 0.000 0.000 0.223 249 S C 1.845 176.376 174.600 -0.115 0.000 1.032 249 S CA 1.155 59.347 58.200 -0.013 0.000 1.005 249 S CB -0.966 62.243 63.200 0.015 0.000 0.867 249 S HN 0.394 nan 8.310 nan 0.000 0.449 250 G N 0.771 109.461 108.800 -0.183 0.000 3.262 250 G HA2 0.390 4.350 3.960 0.000 0.000 0.228 250 G HA3 0.390 4.350 3.960 0.000 0.000 0.228 250 G C -0.328 174.181 174.900 -0.652 0.000 1.197 250 G CA -0.382 44.451 45.100 -0.446 0.000 0.819 250 G HN 0.666 nan 8.290 nan 0.000 0.531 251 H N -2.181 116.838 119.070 -0.084 0.000 2.894 251 H HA 0.484 5.040 4.556 0.000 0.000 0.367 251 H C -0.127 175.167 175.328 -0.056 0.000 1.144 251 H CA -0.821 55.192 56.048 -0.058 0.000 1.180 251 H CB 1.648 31.386 29.762 -0.040 0.000 1.758 251 H HN 0.048 nan 8.280 nan 0.000 0.541 252 Q N 1.486 121.339 119.800 0.088 0.000 2.454 252 Q HA -0.269 4.071 4.340 0.000 0.000 0.307 252 Q C 0.777 176.802 176.000 0.041 0.000 1.430 252 Q CA 1.453 57.302 55.803 0.076 0.000 0.786 252 Q CB -1.432 27.372 28.738 0.109 0.000 1.115 252 Q HN 1.092 nan 8.270 nan 0.000 0.389 253 R N -2.211 118.286 120.500 -0.005 0.000 4.024 253 R HA -0.266 4.075 4.340 0.000 0.000 0.391 253 R C 0.768 176.896 176.300 -0.286 0.000 1.157 253 R CA 1.823 57.904 56.100 -0.030 0.000 1.215 253 R CB -2.943 27.414 30.300 0.095 0.000 1.738 253 R HN 1.267 nan 8.270 nan 0.000 0.566 254 C N -0.212 118.824 119.300 -0.441 0.000 2.373 254 C HA 0.797 5.257 4.460 0.000 0.000 0.354 254 C C 2.066 176.772 174.990 -0.474 0.000 1.249 254 C CA -0.027 58.470 59.018 -0.868 0.000 1.784 254 C CB 0.226 27.625 27.740 -0.568 0.000 2.408 254 C HN 1.071 nan 8.230 nan 0.000 0.542 255 A N 4.531 127.062 122.820 -0.483 0.000 1.935 255 A HA 0.564 4.884 4.320 0.000 0.000 0.214 255 A C 1.111 178.487 177.584 -0.348 0.000 1.178 255 A CA 0.969 52.795 52.037 -0.353 0.000 0.640 255 A CB -0.381 18.409 19.000 -0.349 0.000 0.825 255 A HN 1.637 nan 8.150 nan 0.000 0.447 256 G N -2.676 105.900 108.800 -0.373 0.000 2.442 256 G HA2 0.464 4.424 3.960 0.000 0.000 0.296 256 G HA3 0.464 4.424 3.960 0.000 0.000 0.296 256 G C -1.191 173.639 174.900 -0.117 0.000 1.564 256 G CA -0.144 44.836 45.100 -0.200 0.000 0.828 256 G HN 0.098 nan 8.290 nan 0.000 0.571 257 T N 0.203 114.801 114.554 0.074 0.000 2.807 257 T HA 0.765 5.115 4.350 0.000 0.000 0.279 257 T C 0.321 175.277 174.700 0.426 0.000 0.993 257 T CA 0.034 62.267 62.100 0.222 0.000 0.970 257 T CB 1.729 70.821 68.868 0.373 0.000 0.950 257 T HN 1.127 nan 8.240 nan 0.000 0.441 258 G N 1.409 110.449 108.800 0.401 0.000 2.519 258 G HA2 0.731 4.691 3.960 0.000 0.000 0.307 258 G HA3 0.731 4.691 3.960 0.000 0.000 0.307 258 G C -1.651 173.525 174.900 0.459 0.000 1.266 258 G CA -0.597 44.828 45.100 0.541 0.000 0.970 258 G HN 0.592 nan 8.290 nan 0.000 0.481 259 F N 0.910 121.120 119.950 0.433 0.000 2.493 259 F HA 0.600 5.127 4.527 0.000 0.000 0.329 259 F C 0.555 176.583 175.800 0.379 0.000 1.126 259 F CA -0.617 57.594 58.000 0.352 0.000 0.937 259 F CB 2.574 41.798 39.000 0.373 0.000 1.146 259 F HN 0.609 nan 8.300 nan 0.000 0.442 260 A N 6.193 129.254 122.820 0.401 0.000 2.260 260 A HA 0.816 5.136 4.320 0.000 0.000 0.308 260 A C -0.691 177.101 177.584 0.346 0.000 1.254 260 A CA -0.460 51.849 52.037 0.453 0.000 0.874 260 A CB -0.006 19.134 19.000 0.234 0.000 1.153 260 A HN 0.750 nan 8.150 nan 0.000 0.527 261 I N 0.576 121.308 120.570 0.269 0.000 2.656 261 I HA 0.645 4.815 4.170 0.000 0.000 0.292 261 I C -2.915 172.848 176.117 -0.590 0.000 1.144 261 I CA -2.685 58.534 61.300 -0.135 0.000 1.038 261 I CB 2.802 40.547 38.000 -0.425 0.000 1.244 261 I HN 0.311 nan 8.210 nan 0.000 0.420 262 P HA 0.216 nan 4.420 nan 0.000 0.276 262 P C -0.184 176.811 177.300 -0.508 0.000 1.252 262 P CA -0.115 62.395 63.100 -0.984 0.000 0.802 262 P CB 1.011 32.286 31.700 -0.708 0.000 1.035 263 Q N 0.549 120.098 119.800 -0.419 0.000 2.197 263 Q HA -0.157 4.183 4.340 0.000 0.000 0.207 263 Q C 2.123 178.030 176.000 -0.156 0.000 0.984 263 Q CA 2.352 58.038 55.803 -0.195 0.000 0.869 263 Q CB -0.613 27.990 28.738 -0.224 0.000 0.906 263 Q HN 0.527 nan 8.270 nan 0.000 0.426 264 S N 0.293 115.775 115.700 -0.363 0.000 2.359 264 S HA -0.152 4.318 4.470 0.000 0.000 0.224 264 S C 2.104 176.461 174.600 -0.405 0.000 1.035 264 S CA 1.517 59.325 58.200 -0.654 0.000 1.018 264 S CB -0.569 61.708 63.200 -1.538 0.000 0.876 264 S HN 0.158 nan 8.310 nan 0.000 0.448 265 V N 0.927 120.696 119.914 -0.241 0.000 2.488 265 V HA -0.081 4.039 4.120 0.000 0.000 0.246 265 V C 2.021 178.021 176.094 -0.157 0.000 1.046 265 V CA 1.241 63.497 62.300 -0.073 0.000 1.053 265 V CB -0.853 30.885 31.823 -0.141 0.000 0.679 265 V HN 0.690 nan 8.190 nan 0.000 0.458 266 W N 2.021 123.113 121.300 -0.345 0.000 2.338 266 W HA -0.319 4.341 4.660 0.000 0.000 0.304 266 W C 2.523 179.046 176.519 0.006 0.000 1.212 266 W CA 2.727 59.957 57.345 -0.191 0.000 1.264 266 W CB -0.150 29.217 29.460 -0.154 0.000 1.142 266 W HN 0.311 nan 8.180 nan 0.000 0.512 267 K N 0.767 121.093 120.400 -0.125 0.000 2.020 267 K HA -0.223 4.097 4.320 0.000 0.000 0.212 267 K C 1.916 178.432 176.600 -0.140 0.000 1.050 267 K CA 2.394 58.565 56.287 -0.193 0.000 0.929 267 K CB -1.480 30.948 32.500 -0.121 0.000 0.714 267 K HN 0.307 nan 8.250 nan 0.000 0.443 268 S N -0.686 115.017 115.700 0.005 0.000 2.359 268 S HA -0.150 4.320 4.470 0.000 0.000 0.224 268 S C 1.889 176.647 174.600 0.263 0.000 1.035 268 S CA 1.392 59.684 58.200 0.153 0.000 1.018 268 S CB -0.437 62.935 63.200 0.287 0.000 0.876 268 S HN 0.726 nan 8.310 nan 0.000 0.448 269 W N 1.681 122.940 121.300 -0.068 0.000 2.342 269 W HA -0.046 4.614 4.660 0.000 0.000 0.297 269 W C 2.760 179.049 176.519 -0.384 0.000 1.213 269 W CA 0.769 58.035 57.345 -0.132 0.000 1.251 269 W CB -1.373 28.113 29.460 0.043 0.000 1.136 269 W HN 0.280 nan 8.180 nan 0.000 0.526 270 L N 0.352 121.353 121.223 -0.370 0.000 2.127 270 L HA -0.153 4.187 4.340 0.000 0.000 0.211 270 L C 2.339 179.039 176.870 -0.284 0.000 1.089 270 L CA 2.718 57.286 54.840 -0.453 0.000 0.757 270 L CB -1.753 39.984 42.059 -0.536 0.000 0.899 270 L HN 0.227 nan 8.230 nan 0.000 0.434 271 R N -1.494 118.866 120.500 -0.234 0.000 2.070 271 R HA -0.216 4.124 4.340 0.000 0.000 0.232 271 R C 2.371 178.431 176.300 -0.400 0.000 1.138 271 R CA 2.125 58.050 56.100 -0.290 0.000 0.936 271 R CB -0.533 29.577 30.300 -0.317 0.000 0.839 271 R HN 0.759 nan 8.270 nan 0.000 0.429 272 H N -0.193 118.570 119.070 -0.512 0.000 2.518 272 H HA -0.027 4.529 4.556 0.000 0.000 0.289 272 H C 1.085 176.017 175.328 -0.661 0.000 1.051 272 H CA 1.066 56.660 56.048 -0.756 0.000 1.280 272 H CB 0.069 28.888 29.762 -1.573 0.000 1.380 272 H HN 0.199 nan 8.280 nan 0.000 0.566 273 L N -0.328 120.666 121.223 -0.381 0.000 2.818 273 L HA 0.347 4.687 4.340 0.000 0.000 0.243 273 L C 0.691 177.465 176.870 -0.160 0.000 1.185 273 L CA -0.089 54.614 54.840 -0.227 0.000 0.988 273 L CB 0.195 42.171 42.059 -0.138 0.000 1.292 273 L HN 0.260 nan 8.230 nan 0.000 0.519 274 A N 1.729 124.437 122.820 -0.186 0.000 2.687 274 A HA -0.259 4.061 4.320 0.000 0.000 0.299 274 A C 0.707 178.225 177.584 -0.109 0.000 1.497 274 A CA 0.640 52.593 52.037 -0.140 0.000 0.751 274 A CB -2.325 16.611 19.000 -0.107 0.000 1.048 274 A HN 0.935 nan 8.150 nan 0.000 0.464 275 N N -1.474 117.146 118.700 -0.133 0.000 2.834 275 N HA -0.157 4.583 4.740 0.000 0.000 0.306 275 N C -1.498 173.981 175.510 -0.052 0.000 1.120 275 N CA 0.878 53.862 53.050 -0.109 0.000 0.783 275 N CB -1.078 37.349 38.487 -0.100 0.000 0.997 275 N HN 0.595 nan 8.380 nan 0.000 0.590 276 P HA 0.294 nan 4.420 nan 0.000 0.282 276 P C -0.364 176.969 177.300 0.055 0.000 1.287 276 P CA -0.325 62.788 63.100 0.021 0.000 0.792 276 P CB 0.748 32.477 31.700 0.049 0.000 1.163 277 T N 0.806 115.401 114.554 0.069 0.000 2.772 277 T HA 0.417 4.767 4.350 0.000 0.000 0.288 277 T C 0.229 175.004 174.700 0.124 0.000 0.994 277 T CA -0.469 61.686 62.100 0.091 0.000 0.951 277 T CB -0.029 68.881 68.868 0.071 0.000 0.933 277 T HN 0.153 nan 8.240 nan 0.000 0.447 278 L N 3.792 125.117 121.223 0.170 0.000 2.456 278 L HA 0.359 4.699 4.340 0.000 0.000 0.272 278 L C 0.242 177.255 176.870 0.238 0.000 1.189 278 L CA -0.391 54.580 54.840 0.219 0.000 0.846 278 L CB 0.092 42.298 42.059 0.246 0.000 1.111 278 L HN 0.519 nan 8.230 nan 0.000 0.475 279 I N 2.060 122.737 120.570 0.179 0.000 2.325 279 I HA 0.080 4.250 4.170 0.000 0.000 0.291 279 I C 0.035 176.190 176.117 0.063 0.000 1.019 279 I CA -0.167 61.196 61.300 0.104 0.000 1.302 279 I CB 0.954 38.975 38.000 0.035 0.000 1.401 279 I HN 0.504 nan 8.210 nan 0.000 0.485 280 D N 6.663 127.048 120.400 -0.026 0.000 2.365 280 D HA 0.167 4.807 4.640 0.000 0.000 0.237 280 D C 0.026 176.155 176.300 -0.284 0.000 1.190 280 D CA -0.174 53.589 54.000 -0.395 0.000 0.867 280 D CB 0.305 40.853 40.800 -0.421 0.000 1.050 280 D HN 0.445 nan 8.370 nan 0.000 0.491 281 N N 0.965 119.495 118.700 -0.284 0.000 2.288 281 N HA 0.242 4.982 4.740 0.000 0.000 0.237 281 N C 1.706 177.120 175.510 -0.160 0.000 1.311 281 N CA -0.159 52.791 53.050 -0.167 0.000 0.909 281 N CB 0.435 38.851 38.487 -0.119 0.000 1.167 281 N HN 0.418 nan 8.380 nan 0.000 0.476 282 G N -0.352 108.391 108.800 -0.096 0.000 2.476 282 G HA2 -0.229 3.732 3.960 0.000 0.000 0.218 282 G HA3 -0.229 3.732 3.960 0.000 0.000 0.218 282 G C 0.263 175.116 174.900 -0.078 0.000 1.164 282 G CA 1.067 46.123 45.100 -0.073 0.000 0.768 282 G HN 0.589 nan 8.290 nan 0.000 0.560 283 D N -0.078 120.281 120.400 -0.069 0.000 2.398 283 D HA 0.254 4.894 4.640 0.000 0.000 0.264 283 D C 1.238 177.483 176.300 -0.092 0.000 1.263 283 D CA 0.170 54.140 54.000 -0.051 0.000 1.037 283 D CB 0.036 40.831 40.800 -0.007 0.000 1.101 283 D HN 0.067 nan 8.370 nan 0.000 0.551 284 G N -0.403 108.372 108.800 -0.042 0.000 3.392 284 G HA2 0.195 4.155 3.960 0.000 0.000 0.247 284 G HA3 0.195 4.155 3.960 0.000 0.000 0.247 284 G C -0.212 174.687 174.900 -0.002 0.000 1.161 284 G CA 0.044 45.125 45.100 -0.032 0.000 1.739 284 G HN 0.186 nan 8.290 nan 0.000 0.619 285 T N 0.064 114.545 114.554 -0.122 0.000 2.876 285 T HA 0.627 4.977 4.350 0.000 0.000 0.289 285 T C -0.949 173.582 174.700 -0.281 0.000 1.014 285 T CA -0.296 61.801 62.100 -0.005 0.000 0.986 285 T CB 1.721 70.654 68.868 0.108 0.000 1.021 285 T HN 0.086 nan 8.240 nan 0.000 0.458 286 F N 1.066 121.023 119.950 0.012 0.000 2.618 286 F HA 0.749 5.276 4.527 0.000 0.000 0.332 286 F C 0.488 176.232 175.800 -0.093 0.000 1.061 286 F CA -0.788 57.194 58.000 -0.031 0.000 0.974 286 F CB 2.128 41.110 39.000 -0.031 0.000 1.310 286 F HN 0.606 nan 8.300 nan 0.000 0.491 287 S N 0.775 116.534 115.700 0.099 0.000 2.566 287 S HA 0.507 4.978 4.470 0.000 0.000 0.273 287 S C -1.389 173.214 174.600 0.004 0.000 1.157 287 S CA -0.916 57.255 58.200 -0.049 0.000 0.938 287 S CB 0.913 64.025 63.200 -0.147 0.000 1.087 287 S HN 0.628 nan 8.310 nan 0.000 0.474 288 L N 3.616 124.832 121.223 -0.013 0.000 2.500 288 L HA 0.501 4.841 4.340 0.000 0.000 0.272 288 L C 1.376 178.240 176.870 -0.009 0.000 1.149 288 L CA 1.238 56.099 54.840 0.035 0.000 0.897 288 L CB -0.386 41.716 42.059 0.072 0.000 1.178 288 L HN 1.345 nan 8.230 nan 0.000 0.473 289 G N 3.915 112.722 108.800 0.013 0.000 2.692 289 G HA2 -0.319 3.641 3.960 0.000 0.000 0.248 289 G HA3 -0.319 3.641 3.960 0.000 0.000 0.248 289 G C -0.442 174.441 174.900 -0.029 0.000 1.340 289 G CA -0.203 44.894 45.100 -0.005 0.000 0.896 289 G HN 0.739 nan 8.290 nan 0.000 0.570 290 D N -0.904 119.476 120.400 -0.034 0.000 2.277 290 D HA 0.631 5.271 4.640 0.000 0.000 0.249 290 D C 1.360 177.618 176.300 -0.070 0.000 1.134 290 D CA 0.696 54.669 54.000 -0.044 0.000 0.863 290 D CB 0.987 41.768 40.800 -0.032 0.000 1.143 290 D HN 0.330 nan 8.370 nan 0.000 0.458 291 T N 2.733 117.236 114.554 -0.086 0.000 2.990 291 T HA 0.032 4.382 4.350 0.000 0.000 0.249 291 T C 1.736 176.383 174.700 -0.090 0.000 1.039 291 T CA -0.171 61.859 62.100 -0.117 0.000 1.036 291 T CB -0.002 68.767 68.868 -0.166 0.000 0.994 291 T HN 0.393 nan 8.240 nan 0.000 0.489 292 R N 1.840 122.301 120.500 -0.066 0.000 2.265 292 R HA -0.214 4.126 4.340 0.000 0.000 0.268 292 R C 0.818 177.090 176.300 -0.047 0.000 1.178 292 R CA 1.810 57.880 56.100 -0.050 0.000 1.005 292 R CB -0.026 30.252 30.300 -0.037 0.000 0.891 292 R HN 0.141 nan 8.270 nan 0.000 0.472 293 N N 0.038 118.708 118.700 -0.051 0.000 2.475 293 N HA 0.043 4.783 4.740 0.000 0.000 0.272 293 N C -1.850 173.627 175.510 -0.054 0.000 1.482 293 N CA -0.330 52.693 53.050 -0.045 0.000 0.863 293 N CB 0.429 38.897 38.487 -0.032 0.000 1.400 293 N HN 0.146 nan 8.380 nan 0.000 0.489 294 D N -0.467 119.887 120.400 -0.077 0.000 2.343 294 D HA 0.070 4.710 4.640 0.000 0.000 0.255 294 D C 1.231 177.473 176.300 -0.097 0.000 1.187 294 D CA 0.188 54.131 54.000 -0.094 0.000 0.875 294 D CB 0.919 41.634 40.800 -0.142 0.000 1.136 294 D HN 0.244 nan 8.370 nan 0.000 0.469 295 S N 2.103 117.756 115.700 -0.077 0.000 2.558 295 S HA 0.069 4.540 4.470 0.000 0.000 0.217 295 S C 0.639 175.117 174.600 -0.204 0.000 0.975 295 S CA -0.196 57.945 58.200 -0.098 0.000 0.912 295 S CB 0.094 63.292 63.200 -0.003 0.000 0.776 295 S HN 0.378 nan 8.310 nan 0.000 0.526 296 E N 1.727 121.839 120.200 -0.147 0.000 2.330 296 E HA 0.526 4.876 4.350 0.000 0.000 0.256 296 E C -0.384 176.096 176.600 -0.200 0.000 1.146 296 E CA -0.518 55.778 56.400 -0.173 0.000 0.945 296 E CB 0.350 29.992 29.700 -0.097 0.000 1.182 296 E HN 0.212 nan 8.360 nan 0.000 0.480 297 N N -0.232 118.362 118.700 -0.177 0.000 2.703 297 N HA 0.358 5.098 4.740 0.000 0.000 0.283 297 N C -1.944 173.499 175.510 -0.113 0.000 1.851 297 N CA -0.174 52.805 53.050 -0.119 0.000 0.826 297 N CB 0.710 39.173 38.487 -0.040 0.000 1.239 297 N HN 0.423 nan 8.380 nan 0.000 0.495 298 A N 0.825 123.391 122.820 -0.423 0.000 2.309 298 A HA 0.708 5.028 4.320 0.000 0.000 0.298 298 A C -1.037 176.009 177.584 -0.897 0.000 1.165 298 A CA -0.269 51.297 52.037 -0.783 0.000 0.821 298 A CB 0.475 18.638 19.000 -1.396 0.000 1.102 298 A HN 0.461 nan 8.150 nan 0.000 0.500 299 W N 1.130 122.067 121.300 -0.604 0.000 3.022 299 W HA 0.628 5.288 4.660 0.000 0.000 0.335 299 W C -0.663 175.658 176.519 -0.330 0.000 1.133 299 W CA -0.260 56.765 57.345 -0.533 0.000 1.219 299 W CB 1.799 30.857 29.460 -0.670 0.000 1.409 299 W HN 0.438 nan 8.180 nan 0.000 0.507 300 I N 3.319 123.789 120.570 -0.166 0.000 2.389 300 I HA 0.349 4.519 4.170 0.000 0.000 0.288 300 I C -1.180 174.798 176.117 -0.233 0.000 0.999 300 I CA -0.891 60.414 61.300 0.009 0.000 1.129 300 I CB 0.905 39.022 38.000 0.196 0.000 1.288 300 I HN 0.136 nan 8.210 nan 0.000 0.444 301 F N 6.182 126.304 119.950 0.287 0.000 2.361 301 F HA 0.402 4.929 4.527 0.000 0.000 0.364 301 F C 0.057 175.996 175.800 0.231 0.000 1.117 301 F CA -0.880 57.274 58.000 0.256 0.000 1.071 301 F CB 1.318 40.504 39.000 0.310 0.000 1.188 301 F HN -0.014 nan 8.300 nan 0.000 0.464 302 V N 5.562 125.591 119.914 0.191 0.000 2.364 302 V HA 0.360 4.480 4.120 0.000 0.000 0.272 302 V C -0.197 176.017 176.094 0.201 0.000 1.036 302 V CA -0.743 61.560 62.300 0.006 0.000 0.880 302 V CB 0.127 31.751 31.823 -0.332 0.000 0.991 302 V HN 0.547 nan 8.190 nan 0.000 0.460 303 F N 1.574 121.569 119.950 0.075 0.000 2.507 303 F HA 0.795 5.322 4.527 0.000 0.000 0.327 303 F C -0.079 175.707 175.800 -0.025 0.000 1.068 303 F CA -1.283 56.759 58.000 0.070 0.000 0.965 303 F CB 1.285 40.279 39.000 -0.010 0.000 1.192 303 F HN 0.443 nan 8.300 nan 0.000 0.476 304 E N 1.867 122.148 120.200 0.135 0.000 2.227 304 E HA 0.329 4.679 4.350 0.000 0.000 0.282 304 E C -0.072 176.576 176.600 0.081 0.000 1.015 304 E CA -0.621 55.770 56.400 -0.015 0.000 0.823 304 E CB 1.239 30.933 29.700 -0.010 0.000 1.081 304 E HN 0.838 nan 8.360 nan 0.000 0.396 305 L N 2.967 124.182 121.223 -0.014 0.000 2.270 305 L HA 0.135 4.475 4.340 0.000 0.000 0.210 305 L C 0.722 177.614 176.870 0.035 0.000 1.104 305 L CA 0.780 55.646 54.840 0.044 0.000 0.804 305 L CB 0.076 42.130 42.059 -0.008 0.000 0.937 305 L HN 0.429 nan 8.230 nan 0.000 0.450 306 D N 0.221 120.626 120.400 0.008 0.000 2.378 306 D HA 0.252 4.892 4.640 0.000 0.000 0.265 306 D C -2.376 173.932 176.300 0.014 0.000 1.229 306 D CA -1.844 52.167 54.000 0.018 0.000 0.914 306 D CB 1.544 42.352 40.800 0.013 0.000 1.140 306 D HN -0.096 nan 8.370 nan 0.000 0.516 307 P HA 0.203 nan 4.420 nan 0.000 0.293 307 P C 0.822 178.143 177.300 0.035 0.000 1.298 307 P CA -0.012 63.114 63.100 0.043 0.000 0.757 307 P CB 0.556 32.292 31.700 0.062 0.000 1.262 308 D N -1.314 119.110 120.400 0.041 0.000 2.144 308 D HA -0.095 4.545 4.640 0.000 0.000 0.199 308 D C 1.217 177.538 176.300 0.033 0.000 0.984 308 D CA 1.728 55.749 54.000 0.035 0.000 0.834 308 D CB -0.741 40.082 40.800 0.039 0.000 0.955 308 D HN 0.533 nan 8.370 nan 0.000 0.465 309 T N -0.945 113.632 114.554 0.039 0.000 2.813 309 T HA 0.353 4.703 4.350 0.000 0.000 0.297 309 T C -1.011 173.714 174.700 0.042 0.000 1.036 309 T CA 0.395 62.519 62.100 0.039 0.000 1.044 309 T CB 1.219 70.112 68.868 0.042 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 D N 0.995 121.421 120.400 0.044 0.000 2.714 310 D HA 0.503 5.143 4.640 0.000 0.000 0.264 310 D C -1.034 175.302 176.300 0.059 0.000 1.231 310 D CA -0.304 53.728 54.000 0.053 0.000 0.802 310 D CB 0.070 40.899 40.800 0.048 0.000 1.319 310 D HN 0.694 nan 8.370 nan 0.000 0.528 311 A N 1.561 124.418 122.820 0.062 0.000 2.343 311 A HA 0.849 5.169 4.320 0.000 0.000 0.316 311 A C 1.015 178.647 177.584 0.081 0.000 1.104 311 A CA 0.340 52.416 52.037 0.065 0.000 0.768 311 A CB 0.665 19.696 19.000 0.052 0.000 1.213 311 A HN 1.086 nan 8.150 nan 0.000 0.456 312 S N 1.823 117.586 115.700 0.105 0.000 3.118 312 S HA -0.094 4.377 4.470 0.000 0.000 0.631 312 S C -1.925 172.759 174.600 0.140 0.000 2.944 312 S CA 0.955 59.242 58.200 0.145 0.000 3.398 312 S CB -2.578 60.684 63.200 0.103 0.000 0.312 312 S HN 0.830 nan 8.310 nan 0.000 1.625 313 P HA 0.516 nan 4.420 nan 0.000 0.268 313 P C 0.169 177.488 177.300 0.032 0.000 1.204 313 P CA 0.659 63.708 63.100 -0.086 0.000 0.768 313 P CB 0.140 31.781 31.700 -0.097 0.000 0.842 314 R N 4.961 125.485 120.500 0.041 0.000 2.458 314 R HA 0.227 4.567 4.340 0.000 0.000 0.303 314 R C -2.119 174.207 176.300 0.043 0.000 1.013 314 R CA -1.244 54.886 56.100 0.051 0.000 1.026 314 R CB -1.495 28.837 30.300 0.054 0.000 0.948 314 R HN 0.477 nan 8.270 nan 0.000 0.417 315 P HA 0.168 nan 4.420 nan 0.000 0.276 315 P C -0.627 176.691 177.300 0.031 0.000 1.230 315 P CA -0.384 62.737 63.100 0.034 0.000 0.776 315 P CB 0.782 32.509 31.700 0.044 0.000 0.888 316 L N 2.400 123.612 121.223 -0.018 0.000 2.404 316 L HA 0.304 4.644 4.340 0.000 0.000 0.277 316 L C 1.079 178.010 176.870 0.101 0.000 1.184 316 L CA -0.540 54.276 54.840 -0.041 0.000 1.013 316 L CB -0.408 41.383 42.059 -0.447 0.000 1.318 316 L HN 0.374 nan 8.230 nan 0.000 0.435 317 A N 5.811 128.728 122.820 0.161 0.000 2.401 317 A HA 0.474 4.795 4.320 0.000 0.000 0.259 317 A C -2.129 175.633 177.584 0.296 0.000 1.103 317 A CA -1.233 50.919 52.037 0.192 0.000 0.789 317 A CB -0.152 18.936 19.000 0.146 0.000 1.035 317 A HN 0.376 nan 8.150 nan 0.000 0.491 318 P HA 0.049 nan 4.420 nan 0.000 0.269 318 P C 0.002 177.458 177.300 0.260 0.000 1.263 318 P CA 0.444 63.738 63.100 0.322 0.000 0.813 318 P CB 0.562 32.375 31.700 0.188 0.000 0.868 319 H N 4.977 124.146 119.070 0.166 0.000 2.343 319 H HA 0.153 4.709 4.556 0.000 0.000 0.303 319 H C 0.127 175.486 175.328 0.051 0.000 1.068 319 H CA 1.403 57.497 56.048 0.077 0.000 1.359 319 H CB 0.091 29.859 29.762 0.010 0.000 1.402 319 H HN 0.264 nan 8.280 nan 0.000 0.515 320 L N 1.275 122.490 121.223 -0.014 0.000 2.385 320 L HA 0.353 4.693 4.340 0.000 0.000 0.273 320 L C -0.840 176.096 176.870 0.110 0.000 0.990 320 L CA -0.518 54.254 54.840 -0.114 0.000 0.821 320 L CB 2.394 44.215 42.059 -0.397 0.000 1.279 320 L HN 0.209 nan 8.230 nan 0.000 0.412 321 E N 4.586 124.932 120.200 0.242 0.000 2.101 321 E HA 0.467 4.817 4.350 0.000 0.000 0.260 321 E C -1.086 175.716 176.600 0.335 0.000 0.897 321 E CA -0.269 56.359 56.400 0.379 0.000 0.744 321 E CB 1.590 31.562 29.700 0.453 0.000 1.140 321 E HN 0.397 nan 8.360 nan 0.000 0.419 322 I N 2.817 123.457 120.570 0.116 0.000 2.362 322 I HA 0.355 4.525 4.170 0.000 0.000 0.289 322 I C 0.006 175.882 176.117 -0.402 0.000 0.994 322 I CA -0.937 60.321 61.300 -0.070 0.000 1.158 322 I CB 1.242 39.161 38.000 -0.136 0.000 1.315 322 I HN 0.191 nan 8.210 nan 0.000 0.451 323 R N 5.877 125.934 120.500 -0.739 0.000 2.234 323 R HA 0.470 4.810 4.340 0.000 0.000 0.324 323 R C -1.254 174.638 176.300 -0.679 0.000 1.054 323 R CA -0.277 55.065 56.100 -1.264 0.000 0.912 323 R CB 0.755 30.264 30.300 -1.319 0.000 1.030 323 R HN 0.477 nan 8.270 nan 0.000 0.455 324 V N 4.781 124.279 119.914 -0.694 0.000 2.567 324 V HA 0.247 4.367 4.120 0.000 0.000 0.289 324 V C 0.005 175.879 176.094 -0.367 0.000 1.049 324 V CA -0.742 61.297 62.300 -0.436 0.000 0.969 324 V CB 1.397 32.922 31.823 -0.498 0.000 0.995 324 V HN 0.813 nan 8.190 nan 0.000 0.471 325 N N 3.350 121.932 118.700 -0.198 0.000 2.485 325 N HA 0.247 4.987 4.740 0.000 0.000 0.243 325 N C 0.567 176.037 175.510 -0.068 0.000 0.987 325 N CA -0.373 52.594 53.050 -0.139 0.000 0.940 325 N CB 1.578 40.008 38.487 -0.094 0.000 1.122 325 N HN 0.319 nan 8.380 nan 0.000 0.509 326 V N 2.427 122.301 119.914 -0.068 0.000 2.380 326 V HA -0.239 3.881 4.120 0.000 0.000 0.251 326 V C 1.259 177.372 176.094 0.032 0.000 1.063 326 V CA 1.756 64.060 62.300 0.006 0.000 1.055 326 V CB -0.445 31.378 31.823 0.001 0.000 0.657 326 V HN 0.657 nan 8.190 nan 0.000 0.455 327 D N -0.338 120.068 120.400 0.010 0.000 2.219 327 D HA -0.096 4.544 4.640 0.000 0.000 0.205 327 D C 2.288 178.611 176.300 0.038 0.000 0.970 327 D CA 1.532 55.546 54.000 0.023 0.000 0.851 327 D CB -0.212 40.590 40.800 0.005 0.000 0.943 327 D HN 0.421 nan 8.370 nan 0.000 0.488 328 T N 0.815 115.388 114.554 0.032 0.000 2.851 328 T HA -0.066 4.284 4.350 0.000 0.000 0.262 328 T C 1.907 176.658 174.700 0.085 0.000 1.043 328 T CA 0.259 62.385 62.100 0.043 0.000 1.140 328 T CB -0.184 68.700 68.868 0.026 0.000 0.872 328 T HN 0.048 nan 8.240 nan 0.000 0.446 329 L N 1.143 122.438 121.223 0.120 0.000 2.042 329 L HA 0.010 4.351 4.340 0.000 0.000 0.210 329 L C 2.046 179.089 176.870 0.289 0.000 1.076 329 L CA 1.643 56.611 54.840 0.214 0.000 0.749 329 L CB -0.526 41.681 42.059 0.246 0.000 0.893 329 L HN 0.255 nan 8.230 nan 0.000 0.432 330 I N -0.558 120.164 120.570 0.254 0.000 2.233 330 I HA -0.235 3.935 4.170 0.000 0.000 0.243 330 I C 2.197 178.398 176.117 0.140 0.000 1.093 330 I CA 1.521 62.999 61.300 0.296 0.000 1.380 330 I CB -0.496 37.635 38.000 0.219 0.000 1.067 330 I HN 0.335 nan 8.210 nan 0.000 0.413 331 D N 1.171 121.624 120.400 0.088 0.000 2.097 331 D HA -0.178 4.462 4.640 0.000 0.000 0.195 331 D C 2.257 178.566 176.300 0.015 0.000 0.989 331 D CA 1.467 55.491 54.000 0.040 0.000 0.827 331 D CB -0.030 40.788 40.800 0.030 0.000 0.966 331 D HN 0.198 nan 8.370 nan 0.000 0.456 332 L N -0.013 121.225 121.223 0.025 0.000 2.017 332 L HA -0.115 4.225 4.340 0.000 0.000 0.208 332 L C 2.591 179.423 176.870 -0.063 0.000 1.073 332 L CA 1.305 56.139 54.840 -0.010 0.000 0.745 332 L CB -0.515 41.552 42.059 0.014 0.000 0.894 332 L HN 0.109 nan 8.230 nan 0.000 0.432 333 A N -0.625 122.157 122.820 -0.063 0.000 1.968 333 A HA -0.027 4.293 4.320 0.000 0.000 0.217 333 A C 1.896 179.338 177.584 -0.237 0.000 1.169 333 A CA 1.265 53.176 52.037 -0.209 0.000 0.638 333 A CB -0.200 18.579 19.000 -0.367 0.000 0.812 333 A HN 0.459 nan 8.150 nan 0.000 0.446 334 L N -3.010 118.124 121.223 -0.148 0.000 3.086 334 L HA 0.341 4.681 4.340 0.000 0.000 0.274 334 L C 1.974 178.808 176.870 -0.059 0.000 1.184 334 L CA -0.170 54.601 54.840 -0.114 0.000 1.002 334 L CB 0.324 42.337 42.059 -0.076 0.000 1.383 334 L HN 0.151 nan 8.230 nan 0.000 0.582 335 R N -0.023 120.448 120.500 -0.049 0.000 2.437 335 R HA 0.119 4.460 4.340 0.000 0.000 0.184 335 R C 1.607 177.881 176.300 -0.043 0.000 0.850 335 R CA 0.584 56.664 56.100 -0.034 0.000 1.073 335 R CB 0.681 30.974 30.300 -0.013 0.000 1.336 335 R HN 0.014 nan 8.270 nan 0.000 0.640 336 E N 0.554 120.726 120.200 -0.047 0.000 2.170 336 E HA 0.020 4.370 4.350 0.000 0.000 0.191 336 E C 1.669 178.225 176.600 -0.074 0.000 0.981 336 E CA 1.125 57.495 56.400 -0.051 0.000 0.830 336 E CB 0.020 29.695 29.700 -0.041 0.000 0.775 336 E HN 0.112 nan 8.360 nan 0.000 0.470 337 S N 0.223 115.864 115.700 -0.099 0.000 2.345 337 S HA -0.027 4.444 4.470 0.000 0.000 0.220 337 S C -0.960 173.570 174.600 -0.118 0.000 1.031 337 S CA 1.274 59.396 58.200 -0.130 0.000 0.996 337 S CB -0.908 62.184 63.200 -0.180 0.000 0.882 337 S HN 0.205 nan 8.310 nan 0.000 0.445 338 P HA -0.005 nan 4.420 nan 0.000 0.225 338 P C 1.410 178.667 177.300 -0.072 0.000 1.148 338 P CA 1.394 64.439 63.100 -0.092 0.000 0.779 338 P CB -0.374 31.277 31.700 -0.083 0.000 0.780 339 R N 0.683 121.144 120.500 -0.065 0.000 2.092 339 R HA 0.127 4.467 4.340 0.000 0.000 0.231 339 R C 2.409 178.677 176.300 -0.053 0.000 1.119 339 R CA 1.684 57.754 56.100 -0.051 0.000 0.970 339 R CB -1.916 28.358 30.300 -0.043 0.000 0.864 339 R HN 0.333 nan 8.270 nan 0.000 0.440 340 A N 0.584 123.364 122.820 -0.066 0.000 1.968 340 A HA 0.360 4.680 4.320 0.000 0.000 0.217 340 A C 2.716 180.259 177.584 -0.068 0.000 1.169 340 A CA 1.405 53.402 52.037 -0.066 0.000 0.638 340 A CB -0.551 18.401 19.000 -0.080 0.000 0.812 340 A HN 0.866 nan 8.150 nan 0.000 0.446 341 A N -0.624 122.149 122.820 -0.078 0.000 2.066 341 A HA 0.184 4.504 4.320 0.000 0.000 0.218 341 A C 1.664 179.214 177.584 -0.057 0.000 1.157 341 A CA 0.844 52.836 52.037 -0.075 0.000 0.670 341 A CB -0.368 18.576 19.000 -0.094 0.000 0.804 341 A HN 0.432 nan 8.150 nan 0.000 0.453 342 L N 0.244 121.437 121.223 -0.050 0.000 2.685 342 L HA 0.189 4.529 4.340 0.000 0.000 0.233 342 L C 1.383 178.235 176.870 -0.029 0.000 1.173 342 L CA -0.470 54.348 54.840 -0.037 0.000 0.961 342 L CB -0.286 41.752 42.059 -0.035 0.000 1.217 342 L HN 0.389 nan 8.230 nan 0.000 0.478 343 G N 0.884 109.666 108.800 -0.031 0.000 2.647 343 G HA2 0.054 4.014 3.960 0.000 0.000 0.234 343 G HA3 0.054 4.014 3.960 0.000 0.000 0.234 343 G C -1.722 173.168 174.900 -0.018 0.000 1.252 343 G CA -0.681 44.404 45.100 -0.025 0.000 0.846 343 G HN 0.097 nan 8.290 nan 0.000 0.589 344 P HA 0.060 nan 4.420 nan 0.000 0.237 344 P C 1.178 178.473 177.300 -0.009 0.000 1.178 344 P CA 0.840 63.933 63.100 -0.011 0.000 0.766 344 P CB 0.756 32.450 31.700 -0.011 0.000 0.876 345 S N -1.572 114.122 115.700 -0.011 0.000 2.666 345 S HA 0.347 4.817 4.470 0.000 0.000 0.239 345 S C 1.079 175.674 174.600 -0.009 0.000 1.031 345 S CA -0.207 57.987 58.200 -0.010 0.000 1.015 345 S CB -0.537 62.656 63.200 -0.013 0.000 0.981 345 S HN 0.123 nan 8.310 nan 0.000 0.547 346 G N 2.026 110.820 108.800 -0.011 0.000 2.631 346 G HA2 0.308 4.268 3.960 0.000 0.000 0.271 346 G HA3 0.308 4.268 3.960 0.000 0.000 0.271 346 G C -1.711 173.189 174.900 0.001 0.000 1.302 346 G CA -0.783 44.308 45.100 -0.014 0.000 1.002 346 G HN 0.229 nan 8.290 nan 0.000 0.519 347 P HA -0.001 nan 4.420 nan 0.000 0.223 347 P C 1.692 179.022 177.300 0.051 0.000 1.151 347 P CA 0.235 63.348 63.100 0.021 0.000 0.787 347 P CB 0.175 31.866 31.700 -0.015 0.000 0.788 348 V N -0.167 119.755 119.914 0.013 0.000 2.649 348 V HA -0.050 4.071 4.120 0.000 0.000 0.248 348 V C 2.433 178.571 176.094 0.075 0.000 1.054 348 V CA 1.800 64.112 62.300 0.020 0.000 1.073 348 V CB -1.459 30.346 31.823 -0.031 0.000 0.699 348 V HN 0.074 nan 8.190 nan 0.000 0.463 349 A N 0.863 123.711 122.820 0.047 0.000 1.929 349 A HA -0.148 4.172 4.320 0.000 0.000 0.216 349 A C 2.301 179.917 177.584 0.053 0.000 1.176 349 A CA 2.073 54.135 52.037 0.042 0.000 0.628 349 A CB -0.682 18.328 19.000 0.016 0.000 0.816 349 A HN 0.590 nan 8.150 nan 0.000 0.444 350 T N -4.105 110.485 114.554 0.060 0.000 3.107 350 T HA 0.102 4.452 4.350 0.000 0.000 0.249 350 T C 1.318 176.064 174.700 0.075 0.000 1.096 350 T CA 0.524 62.650 62.100 0.045 0.000 1.012 350 T CB -0.381 68.502 68.868 0.024 0.000 0.977 350 T HN 0.239 nan 8.240 nan 0.000 0.527 351 F N 3.808 123.744 119.950 -0.023 0.000 2.134 351 F HA -0.091 4.436 4.527 0.000 0.000 0.299 351 F C 2.395 178.185 175.800 -0.016 0.000 1.097 351 F CA 1.775 59.763 58.000 -0.020 0.000 1.264 351 F CB -0.865 38.124 39.000 -0.019 0.000 1.001 351 F HN 0.318 nan 8.300 nan 0.000 0.479 352 T N -1.850 112.651 114.554 -0.088 0.000 2.737 352 T HA -0.248 4.102 4.350 0.000 0.000 0.269 352 T C 1.549 176.123 174.700 -0.208 0.000 1.040 352 T CA 1.645 63.647 62.100 -0.165 0.000 1.142 352 T CB -0.745 68.098 68.868 -0.041 0.000 0.861 352 T HN 0.240 nan 8.240 nan 0.000 0.456 353 D N 1.553 121.861 120.400 -0.153 0.000 2.117 353 D HA -0.022 4.618 4.640 0.000 0.000 0.197 353 D C 2.192 178.384 176.300 -0.180 0.000 0.987 353 D CA 1.065 54.983 54.000 -0.136 0.000 0.829 353 D CB -0.268 40.481 40.800 -0.085 0.000 0.961 353 D HN 0.463 nan 8.370 nan 0.000 0.460 354 K N 0.397 120.654 120.400 -0.238 0.000 2.063 354 K HA -0.111 4.209 4.320 0.000 0.000 0.208 354 K C 2.177 178.608 176.600 -0.281 0.000 1.048 354 K CA 0.812 56.950 56.287 -0.248 0.000 0.928 354 K CB -0.158 32.176 32.500 -0.277 0.000 0.713 354 K HN 0.009 nan 8.250 nan 0.000 0.442 355 V N 1.510 121.172 119.914 -0.419 0.000 2.261 355 V HA -0.269 3.851 4.120 0.000 0.000 0.246 355 V C 2.007 178.010 176.094 -0.152 0.000 1.047 355 V CA 1.898 64.020 62.300 -0.295 0.000 1.015 355 V CB -0.498 31.128 31.823 -0.328 0.000 0.642 355 V HN 0.339 nan 8.190 nan 0.000 0.446 356 E N 0.242 120.348 120.200 -0.157 0.000 2.085 356 E HA -0.221 4.129 4.350 0.000 0.000 0.194 356 E C 2.282 178.793 176.600 -0.147 0.000 0.994 356 E CA 1.426 57.744 56.400 -0.136 0.000 0.801 356 E CB -0.386 29.230 29.700 -0.140 0.000 0.743 356 E HN 0.604 nan 8.360 nan 0.000 0.453 357 A N 1.159 123.895 122.820 -0.140 0.000 1.969 357 A HA -0.099 4.221 4.320 0.000 0.000 0.218 357 A C 1.409 178.931 177.584 -0.102 0.000 1.169 357 A CA 0.727 52.685 52.037 -0.131 0.000 0.635 357 A CB -0.065 18.866 19.000 -0.115 0.000 0.810 357 A HN -0.025 nan 8.150 nan 0.000 0.445 361 R N 0.617 121.065 120.500 -0.087 0.000 2.127 361 R HA -0.121 4.220 4.340 0.000 0.000 0.238 361 R C 1.488 177.638 176.300 -0.251 0.000 1.134 361 R CA 2.342 58.281 56.100 -0.268 0.000 0.975 361 R CB -1.584 28.398 30.300 -0.530 0.000 0.865 361 R HN 0.365 nan 8.270 nan 0.000 0.447 362 F N -2.067 117.997 119.950 0.190 0.000 2.664 362 F HA 0.209 4.736 4.527 0.000 0.000 0.296 362 F C 1.116 177.039 175.800 0.204 0.000 1.125 362 F CA -0.978 57.125 58.000 0.171 0.000 1.444 362 F CB -0.070 39.015 39.000 0.142 0.000 1.114 362 F HN 0.192 nan 8.300 nan 0.000 0.576 363 W N 2.442 123.815 121.300 0.123 0.000 2.343 363 W HA 0.215 4.875 4.660 0.000 0.000 0.337 363 W C -0.822 175.721 176.519 0.040 0.000 1.320 363 W CA -0.630 56.756 57.345 0.067 0.000 1.290 363 W CB -0.243 29.238 29.460 0.035 0.000 1.206 363 W HN -0.098 nan 8.180 nan 0.000 0.565 364 P HA 0.000 nan 4.420 nan 0.000 0.216 364 P CA 0.000 63.118 63.100 0.029 0.000 0.800 364 P CB 0.000 31.674 31.700 -0.044 0.000 0.726