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 1jxn_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDDLSFKFKN FSQNGKDLSF QGNASVIETG VLQLNKVGNN LPDETGGIAR DATA SEQUENCE YIAPIHIWNC NTGELASFIT SFSFFMETSA NPKAATDGLT FFLAPPDSPL DATA SEQUENCE RRAGGYFGLF NDTKcDSSYQ TVAVEFDTIG SPVNFWDPGF PHIGIDVNcV DATA SEQUENCE KSINAERWNK RYGLNNVANV EIIYEASSKT LTASLTYPSD QTSISVTSIV DATA SEQUENCE DLKEILPEWV SVGFSGSTYI GRQATHEVLN WYFTSTFINT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.736 174.600 0.227 0.000 1.055 1 S CA 0.000 58.352 58.200 0.253 0.000 1.107 1 S CB 0.000 63.330 63.200 0.217 0.000 0.593 2 D N 0.813 121.327 120.400 0.190 0.000 2.202 2 D HA 0.233 4.874 4.640 0.001 0.000 0.214 2 D C -0.524 175.931 176.300 0.258 0.000 0.967 2 D CA 1.185 55.319 54.000 0.223 0.000 0.871 2 D CB 0.056 40.931 40.800 0.125 0.000 1.020 2 D HN 0.583 nan 8.370 nan 0.000 0.474 3 D N -0.427 120.065 120.400 0.154 0.000 2.342 3 D HA 0.631 5.271 4.640 0.001 0.000 0.243 3 D C -0.908 175.438 176.300 0.077 0.000 1.019 3 D CA -0.513 53.543 54.000 0.094 0.000 0.864 3 D CB 2.402 43.239 40.800 0.063 0.000 1.315 3 D HN -0.070 nan 8.370 nan 0.000 0.468 4 L N 0.872 122.113 121.223 0.029 0.000 2.545 4 L HA 0.699 5.040 4.340 0.001 0.000 0.258 4 L C -1.665 175.150 176.870 -0.092 0.000 0.942 4 L CA -0.226 54.630 54.840 0.027 0.000 0.855 4 L CB 1.667 43.792 42.059 0.111 0.000 1.374 4 L HN 0.627 nan 8.230 nan 0.000 0.411 5 S N 2.269 117.899 115.700 -0.116 0.000 2.543 5 S HA 0.822 5.292 4.470 0.001 0.000 0.274 5 S C -1.162 173.325 174.600 -0.188 0.000 1.149 5 S CA -0.668 57.352 58.200 -0.299 0.000 0.866 5 S CB 1.588 64.643 63.200 -0.243 0.000 1.111 5 S HN 0.889 nan 8.310 nan 0.000 0.457 6 F N -0.735 119.058 119.950 -0.262 0.000 2.715 6 F HA 0.918 5.445 4.527 -0.000 0.000 0.318 6 F C -1.008 174.679 175.800 -0.189 0.000 1.141 6 F CA -1.094 56.725 58.000 -0.302 0.000 0.950 6 F CB 1.396 40.054 39.000 -0.571 0.000 1.374 6 F HN 0.908 nan 8.300 nan 0.000 0.477 7 K N 1.235 121.749 120.400 0.190 0.000 2.589 7 K HA 0.508 4.829 4.320 0.001 0.000 0.253 7 K C -2.585 174.038 176.600 0.039 0.000 0.974 7 K CA -0.377 56.065 56.287 0.257 0.000 0.835 7 K CB 1.257 33.917 32.500 0.265 0.000 1.272 7 K HN 0.649 nan 8.250 nan 0.000 0.444 8 F N 3.949 124.010 119.950 0.185 0.000 2.388 8 F HA 0.387 4.915 4.527 0.002 0.000 0.358 8 F C 1.184 176.938 175.800 -0.076 0.000 1.122 8 F CA -0.558 57.434 58.000 -0.014 0.000 1.056 8 F CB 1.779 40.733 39.000 -0.077 0.000 1.155 8 F HN 0.460 nan 8.300 nan 0.000 0.461 9 K N 1.902 122.321 120.400 0.032 0.000 2.361 9 K HA 0.081 4.401 4.320 0.001 0.000 0.196 9 K C -0.278 176.285 176.600 -0.060 0.000 1.039 9 K CA 0.426 56.723 56.287 0.016 0.000 1.001 9 K CB 0.010 32.522 32.500 0.019 0.000 0.795 9 K HN 0.835 nan 8.250 nan 0.000 0.495 10 N N -1.588 116.974 118.700 -0.230 0.000 3.413 10 N HA 0.165 4.906 4.740 0.001 0.000 0.273 10 N C -1.441 173.767 175.510 -0.504 0.000 1.458 10 N CA -0.805 52.076 53.050 -0.281 0.000 0.860 10 N CB 0.310 38.791 38.487 -0.009 0.000 1.556 10 N HN -0.237 nan 8.380 nan 0.000 0.475 11 F N -0.125 119.954 119.950 0.215 0.000 2.532 11 F HA 0.655 5.183 4.527 0.000 0.000 0.321 11 F C 0.104 176.010 175.800 0.178 0.000 1.089 11 F CA -0.845 57.291 58.000 0.227 0.000 0.926 11 F CB 2.477 41.585 39.000 0.179 0.000 1.168 11 F HN 0.365 nan 8.300 nan 0.000 0.459 12 S N 1.915 117.836 115.700 0.369 0.000 2.523 12 S HA 0.053 4.523 4.470 0.001 0.000 0.275 12 S C 0.964 175.681 174.600 0.195 0.000 1.281 12 S CA -0.654 57.687 58.200 0.235 0.000 1.050 12 S CB 1.317 64.641 63.200 0.207 0.000 0.937 12 S HN 0.617 nan 8.310 nan 0.000 0.492 13 Q N 1.894 121.772 119.800 0.130 0.000 2.197 13 Q HA -0.083 4.257 4.340 0.001 0.000 0.207 13 Q C -0.000 176.035 176.000 0.059 0.000 0.984 13 Q CA 1.284 57.134 55.803 0.079 0.000 0.869 13 Q CB -0.012 28.760 28.738 0.057 0.000 0.906 13 Q HN 0.555 nan 8.270 nan 0.000 0.426 14 N N 0.110 118.859 118.700 0.082 0.000 2.644 14 N HA 0.164 4.905 4.740 0.001 0.000 0.313 14 N C -0.260 175.315 175.510 0.108 0.000 1.863 14 N CA 0.069 53.162 53.050 0.072 0.000 0.918 14 N CB 0.919 39.436 38.487 0.050 0.000 1.320 14 N HN 0.050 nan 8.380 nan 0.000 0.490 15 G N 0.390 109.289 108.800 0.165 0.000 2.732 15 G HA2 0.015 3.976 3.960 0.001 0.000 0.244 15 G HA3 0.015 3.976 3.960 0.001 0.000 0.244 15 G C 0.907 175.909 174.900 0.170 0.000 1.226 15 G CA 0.153 45.379 45.100 0.210 0.000 0.860 15 G HN 0.116 nan 8.290 nan 0.000 0.583 16 K N -0.557 119.929 120.400 0.143 0.000 2.521 16 K HA 0.059 4.380 4.320 0.001 0.000 0.213 16 K C 0.614 177.230 176.600 0.027 0.000 1.223 16 K CA 0.247 56.582 56.287 0.080 0.000 1.013 16 K CB 1.065 33.595 32.500 0.050 0.000 1.017 16 K HN 0.664 nan 8.250 nan 0.000 0.591 17 D N 0.379 120.807 120.400 0.047 0.000 2.424 17 D HA 0.103 4.743 4.640 0.001 0.000 0.220 17 D C 0.343 176.537 176.300 -0.177 0.000 1.150 17 D CA -0.141 53.798 54.000 -0.102 0.000 0.831 17 D CB 0.166 40.938 40.800 -0.046 0.000 0.981 17 D HN 0.011 nan 8.370 nan 0.000 0.500 18 L N -0.348 120.817 121.223 -0.097 0.000 2.354 18 L HA 0.485 4.825 4.340 0.001 0.000 0.264 18 L C -0.287 176.348 176.870 -0.393 0.000 1.008 18 L CA -0.931 53.732 54.840 -0.295 0.000 0.819 18 L CB 2.324 44.126 42.059 -0.429 0.000 1.339 18 L HN -0.199 nan 8.230 nan 0.000 0.420 19 S N 1.095 116.488 115.700 -0.512 0.000 2.449 19 S HA 0.701 5.171 4.470 0.001 0.000 0.310 19 S C -1.029 173.273 174.600 -0.496 0.000 1.096 19 S CA -0.385 57.613 58.200 -0.337 0.000 1.095 19 S CB 0.540 63.615 63.200 -0.208 0.000 1.007 19 S HN 0.266 nan 8.310 nan 0.000 0.474 20 F N 2.476 122.408 119.950 -0.031 0.000 2.482 20 F HA 0.519 5.046 4.527 0.000 0.000 0.331 20 F C 0.604 176.393 175.800 -0.019 0.000 1.115 20 F CA -0.662 57.321 58.000 -0.028 0.000 0.955 20 F CB 1.565 40.546 39.000 -0.033 0.000 1.136 20 F HN 0.380 nan 8.300 nan 0.000 0.452 21 Q N 0.945 120.836 119.800 0.153 0.000 2.416 21 Q HA 0.681 5.021 4.340 0.001 0.000 0.279 21 Q C 0.483 176.533 176.000 0.084 0.000 1.101 21 Q CA -0.448 55.409 55.803 0.089 0.000 0.830 21 Q CB 2.548 31.315 28.738 0.048 0.000 1.402 21 Q HN 0.890 nan 8.270 nan 0.000 0.445 22 G N 1.488 110.320 108.800 0.053 0.000 2.556 22 G HA2 -0.375 3.585 3.960 0.001 0.000 0.283 22 G HA3 -0.375 3.585 3.960 0.001 0.000 0.283 22 G C -0.192 174.732 174.900 0.040 0.000 1.177 22 G CA 0.494 45.619 45.100 0.041 0.000 0.978 22 G HN 0.749 nan 8.290 nan 0.000 0.554 23 N N 1.635 120.356 118.700 0.037 0.000 2.467 23 N HA 0.581 5.321 4.740 0.001 0.000 0.278 23 N C 0.130 175.649 175.510 0.015 0.000 1.306 23 N CA 0.294 53.354 53.050 0.017 0.000 0.905 23 N CB 1.121 39.616 38.487 0.013 0.000 1.236 23 N HN 0.852 nan 8.380 nan 0.000 0.509 24 A N 0.991 123.845 122.820 0.057 0.000 2.310 24 A HA 0.781 5.102 4.320 0.001 0.000 0.299 24 A C 0.340 177.907 177.584 -0.028 0.000 1.147 24 A CA -0.233 51.861 52.037 0.096 0.000 0.818 24 A CB 0.558 19.693 19.000 0.225 0.000 1.096 24 A HN 0.254 nan 8.150 nan 0.000 0.495 25 S N -0.123 115.480 115.700 -0.162 0.000 2.643 25 S HA 0.494 4.964 4.470 0.001 0.000 0.266 25 S C -1.329 173.090 174.600 -0.302 0.000 1.130 25 S CA -0.625 57.233 58.200 -0.570 0.000 0.817 25 S CB 0.536 63.496 63.200 -0.400 0.000 1.107 25 S HN 1.086 nan 8.310 nan 0.000 0.471 26 V N 2.699 122.422 119.914 -0.318 0.000 2.364 26 V HA 0.436 4.557 4.120 0.001 0.000 0.272 26 V C 0.461 176.523 176.094 -0.052 0.000 1.036 26 V CA -0.713 61.535 62.300 -0.085 0.000 0.880 26 V CB 0.463 32.316 31.823 0.051 0.000 0.991 26 V HN 0.811 nan 8.190 nan 0.000 0.460 27 I N 1.020 121.589 120.570 -0.003 0.000 2.662 27 I HA 0.373 4.544 4.170 0.001 0.000 0.291 27 I C 1.344 177.491 176.117 0.051 0.000 1.046 27 I CA -0.256 61.052 61.300 0.014 0.000 1.361 27 I CB 0.675 38.692 38.000 0.029 0.000 1.429 27 I HN 0.648 nan 8.210 nan 0.000 0.558 28 E N 1.574 121.797 120.200 0.038 0.000 2.339 28 E HA -0.233 4.118 4.350 0.001 0.000 0.201 28 E C 1.362 178.003 176.600 0.069 0.000 1.015 28 E CA 1.419 57.847 56.400 0.048 0.000 0.841 28 E CB 0.164 29.884 29.700 0.034 0.000 0.754 28 E HN 0.859 nan 8.360 nan 0.000 0.508 29 T N -0.917 113.686 114.554 0.083 0.000 3.252 29 T HA 0.158 4.509 4.350 0.001 0.000 0.250 29 T C 0.749 175.528 174.700 0.132 0.000 1.123 29 T CA 0.728 62.887 62.100 0.098 0.000 1.006 29 T CB -0.327 68.603 68.868 0.103 0.000 0.992 29 T HN 0.433 nan 8.240 nan 0.000 0.547 30 G N 0.855 109.746 108.800 0.150 0.000 2.273 30 G HA2 -0.195 3.765 3.960 0.001 0.000 0.280 30 G HA3 -0.195 3.765 3.960 0.001 0.000 0.280 30 G C 0.019 175.111 174.900 0.319 0.000 1.047 30 G CA 0.324 45.551 45.100 0.211 0.000 0.869 30 G HN 0.576 nan 8.290 nan 0.000 0.502 31 V N 0.552 120.645 119.914 0.299 0.000 2.680 31 V HA 0.539 4.660 4.120 0.001 0.000 0.309 31 V C 0.679 176.862 176.094 0.149 0.000 1.052 31 V CA -1.016 61.491 62.300 0.344 0.000 0.908 31 V CB 2.097 34.091 31.823 0.285 0.000 1.001 31 V HN 0.334 nan 8.190 nan 0.000 0.431 32 L N 4.252 125.431 121.223 -0.072 0.000 2.369 32 L HA 0.373 4.713 4.340 0.001 0.000 0.279 32 L C 0.250 176.979 176.870 -0.235 0.000 1.108 32 L CA 0.057 54.614 54.840 -0.472 0.000 0.852 32 L CB 1.034 42.424 42.059 -1.114 0.000 1.169 32 L HN 0.798 nan 8.230 nan 0.000 0.452 33 Q N 3.892 123.603 119.800 -0.148 0.000 2.465 33 Q HA 0.139 4.479 4.340 0.001 0.000 0.237 33 Q C 0.240 176.195 176.000 -0.076 0.000 1.051 33 Q CA -0.706 55.036 55.803 -0.103 0.000 0.874 33 Q CB 1.101 29.800 28.738 -0.065 0.000 1.207 33 Q HN 0.627 nan 8.270 nan 0.000 0.508 34 L N 2.492 123.664 121.223 -0.086 0.000 2.083 34 L HA -0.052 4.288 4.340 0.001 0.000 0.209 34 L C 0.742 177.628 176.870 0.027 0.000 1.083 34 L CA 1.457 56.277 54.840 -0.034 0.000 0.752 34 L CB -1.192 40.832 42.059 -0.058 0.000 0.899 34 L HN 0.818 nan 8.230 nan 0.000 0.433 35 N N -0.835 117.892 118.700 0.046 0.000 2.396 35 N HA 0.235 4.975 4.740 0.001 0.000 0.275 35 N C -1.171 174.361 175.510 0.036 0.000 1.218 35 N CA -0.665 52.424 53.050 0.064 0.000 0.812 35 N CB 2.422 40.985 38.487 0.127 0.000 1.592 35 N HN 0.085 nan 8.380 nan 0.000 0.480 36 K N -0.655 119.761 120.400 0.027 0.000 2.185 36 K HA 0.697 5.017 4.320 0.001 0.000 0.240 36 K C -0.272 176.339 176.600 0.018 0.000 0.983 36 K CA -0.937 55.356 56.287 0.010 0.000 0.873 36 K CB 1.993 34.492 32.500 -0.002 0.000 1.118 36 K HN 0.396 nan 8.250 nan 0.000 0.441 37 V N -2.492 117.426 119.914 0.007 0.000 2.540 37 V HA 0.942 5.063 4.120 0.001 0.000 0.302 37 V C -0.136 175.958 176.094 -0.000 0.000 1.035 37 V CA -0.109 62.195 62.300 0.007 0.000 0.873 37 V CB 0.749 32.575 31.823 0.004 0.000 0.992 37 V HN 1.121 nan 8.190 nan 0.000 0.428 38 G N 3.609 112.406 108.800 -0.004 0.000 2.340 38 G HA2 0.259 4.220 3.960 0.001 0.000 0.298 38 G HA3 0.259 4.220 3.960 0.001 0.000 0.298 38 G C -0.292 174.599 174.900 -0.015 0.000 1.498 38 G CA -0.259 44.835 45.100 -0.009 0.000 0.847 38 G HN 1.276 nan 8.290 nan 0.000 0.594 39 N N -1.382 117.308 118.700 -0.016 0.000 2.609 39 N HA 0.030 4.770 4.740 0.001 0.000 0.190 39 N C 1.267 176.768 175.510 -0.015 0.000 1.157 39 N CA 1.716 54.755 53.050 -0.020 0.000 0.918 39 N CB -0.222 38.254 38.487 -0.018 0.000 0.978 39 N HN 0.736 nan 8.380 nan 0.000 0.448 40 N N 0.182 118.876 118.700 -0.010 0.000 2.336 40 N HA 0.265 5.006 4.740 0.001 0.000 0.189 40 N C 0.067 175.575 175.510 -0.004 0.000 1.113 40 N CA 0.087 53.133 53.050 -0.007 0.000 0.858 40 N CB -0.174 38.310 38.487 -0.005 0.000 0.970 40 N HN 0.201 nan 8.380 nan 0.000 0.471 41 L N 0.450 121.670 121.223 -0.006 0.000 2.334 41 L HA 0.554 4.895 4.340 0.001 0.000 0.272 41 L C -1.874 174.993 176.870 -0.004 0.000 1.020 41 L CA -2.029 52.811 54.840 -0.000 0.000 0.812 41 L CB 1.727 43.788 42.059 0.004 0.000 1.264 41 L HN 0.089 nan 8.230 nan 0.000 0.439 42 P HA 0.086 nan 4.420 nan 0.000 0.273 42 P C -0.527 176.778 177.300 0.008 0.000 1.250 42 P CA -0.349 62.760 63.100 0.016 0.000 0.793 42 P CB 0.893 32.614 31.700 0.036 0.000 1.011 43 D N -0.243 120.165 120.400 0.013 0.000 2.103 43 D HA -0.136 4.504 4.640 0.001 0.000 0.190 43 D C 0.322 176.692 176.300 0.117 0.000 0.997 43 D CA 1.625 55.603 54.000 -0.036 0.000 0.833 43 D CB -0.264 40.567 40.800 0.052 0.000 0.961 43 D HN 0.551 nan 8.370 nan 0.000 0.447 44 E N -0.264 120.079 120.200 0.238 0.000 2.146 44 E HA 0.437 4.788 4.350 0.001 0.000 0.282 44 E C -0.455 176.224 176.600 0.131 0.000 0.989 44 E CA -0.115 56.435 56.400 0.249 0.000 0.799 44 E CB 1.658 31.485 29.700 0.213 0.000 1.088 44 E HN -0.115 nan 8.360 nan 0.000 0.397 45 T N 1.523 116.143 114.554 0.110 0.000 2.932 45 T HA 0.716 5.067 4.350 0.001 0.000 0.318 45 T C -0.685 174.057 174.700 0.071 0.000 1.265 45 T CA -0.240 61.904 62.100 0.073 0.000 1.036 45 T CB 1.557 70.459 68.868 0.057 0.000 1.209 45 T HN 0.634 nan 8.240 nan 0.000 0.484 46 G N 0.757 109.591 108.800 0.056 0.000 2.570 46 G HA2 0.726 4.686 3.960 0.001 0.000 0.310 46 G HA3 0.726 4.686 3.960 0.001 0.000 0.310 46 G C -0.593 174.333 174.900 0.044 0.000 1.266 46 G CA -0.056 45.079 45.100 0.058 0.000 0.825 46 G HN 1.139 nan 8.290 nan 0.000 0.483 47 G N -1.277 107.547 108.800 0.040 0.000 2.677 47 G HA2 0.629 4.590 3.960 0.001 0.000 0.291 47 G HA3 0.629 4.590 3.960 0.001 0.000 0.291 47 G C -1.741 173.182 174.900 0.037 0.000 1.435 47 G CA -0.617 44.510 45.100 0.044 0.000 0.826 47 G HN 0.675 nan 8.290 nan 0.000 0.491 48 I N 0.315 120.921 120.570 0.059 0.000 2.545 48 I HA 0.675 4.846 4.170 0.001 0.000 0.292 48 I C -0.092 176.048 176.117 0.038 0.000 1.040 48 I CA -1.030 60.313 61.300 0.072 0.000 1.068 48 I CB 2.392 40.447 38.000 0.091 0.000 1.251 48 I HN 0.699 nan 8.210 nan 0.000 0.424 49 A N 6.362 129.166 122.820 -0.027 0.000 2.375 49 A HA 0.845 5.165 4.320 0.001 0.000 0.295 49 A C -0.821 176.611 177.584 -0.252 0.000 1.066 49 A CA -0.615 51.271 52.037 -0.251 0.000 0.722 49 A CB 1.164 20.026 19.000 -0.229 0.000 1.206 49 A HN 0.790 nan 8.150 nan 0.000 0.435 50 R N 0.653 120.969 120.500 -0.306 0.000 2.807 50 R HA 0.373 4.713 4.340 0.001 0.000 0.276 50 R C -1.311 174.932 176.300 -0.096 0.000 0.979 50 R CA -0.782 55.198 56.100 -0.200 0.000 0.928 50 R CB 1.991 32.140 30.300 -0.250 0.000 1.191 50 R HN 0.741 nan 8.270 nan 0.000 0.471 51 Y N 2.551 122.828 120.300 -0.039 0.000 2.537 51 Y HA 0.007 4.557 4.550 -0.000 0.000 0.339 51 Y C 1.483 177.312 175.900 -0.119 0.000 1.066 51 Y CA 0.232 58.264 58.100 -0.114 0.000 1.357 51 Y CB 0.405 38.728 38.460 -0.228 0.000 1.175 51 Y HN 0.706 nan 8.280 nan 0.000 0.525 52 I N 4.690 124.876 120.570 -0.640 0.000 2.462 52 I HA -0.271 3.899 4.170 0.001 0.000 0.259 52 I C 0.724 176.621 176.117 -0.367 0.000 1.156 52 I CA 1.210 62.237 61.300 -0.456 0.000 1.417 52 I CB -0.191 37.575 38.000 -0.392 0.000 1.088 52 I HN 0.734 nan 8.210 nan 0.000 0.442 53 A N 1.360 123.909 122.820 -0.452 0.000 2.260 53 A HA 0.553 4.873 4.320 0.001 0.000 0.314 53 A C -2.420 175.249 177.584 0.142 0.000 1.257 53 A CA -1.409 50.589 52.037 -0.065 0.000 0.871 53 A CB 0.148 19.204 19.000 0.092 0.000 1.166 53 A HN 0.013 nan 8.150 nan 0.000 0.522 54 P HA 0.158 nan 4.420 nan 0.000 0.268 54 P C -0.466 177.090 177.300 0.427 0.000 1.204 54 P CA 0.109 63.347 63.100 0.230 0.000 0.768 54 P CB 0.435 32.259 31.700 0.207 0.000 0.842 55 I N 2.309 123.056 120.570 0.294 0.000 2.428 55 I HA 0.181 4.352 4.170 0.001 0.000 0.296 55 I C 0.792 176.937 176.117 0.047 0.000 0.985 55 I CA -0.356 61.067 61.300 0.206 0.000 1.260 55 I CB 0.295 38.342 38.000 0.078 0.000 1.389 55 I HN 0.455 nan 8.210 nan 0.000 0.484 56 H N 4.664 123.488 119.070 -0.409 0.000 2.969 56 H HA 0.146 4.702 4.556 0.001 0.000 0.269 56 H C 0.707 175.911 175.328 -0.207 0.000 1.223 56 H CA -0.384 55.143 56.048 -0.867 0.000 1.400 56 H CB 1.143 30.263 29.762 -1.070 0.000 1.500 56 H HN 0.523 nan 8.280 nan 0.000 0.486 57 I N 6.578 127.092 120.570 -0.093 0.000 2.584 57 I HA -0.026 4.144 4.170 0.001 0.000 0.255 57 I C -0.129 176.045 176.117 0.093 0.000 1.145 57 I CA 0.528 61.810 61.300 -0.029 0.000 1.462 57 I CB 0.181 38.216 38.000 0.059 0.000 1.102 57 I HN 0.557 nan 8.210 nan 0.000 0.433 58 W N 0.649 121.932 121.300 -0.028 0.000 3.248 58 W HA 0.349 5.010 4.660 0.002 0.000 0.311 58 W C -1.713 174.749 176.519 -0.094 0.000 1.258 58 W CA -1.148 56.287 57.345 0.150 0.000 1.191 58 W CB -0.006 29.490 29.460 0.060 0.000 1.389 58 W HN -0.124 nan 8.180 nan 0.000 0.561 59 N N 2.344 120.949 118.700 -0.159 0.000 2.524 59 N HA 0.162 4.903 4.740 0.001 0.000 0.261 59 N C 0.564 175.957 175.510 -0.196 0.000 0.998 59 N CA -0.254 52.545 53.050 -0.418 0.000 0.915 59 N CB 1.837 39.974 38.487 -0.584 0.000 1.187 59 N HN 0.669 nan 8.380 nan 0.000 0.507 60 C N 4.143 123.198 119.300 -0.409 0.000 2.393 60 C HA -0.086 4.374 4.460 0.001 0.000 0.292 60 C C 1.635 176.635 174.990 0.017 0.000 1.347 60 C CA 0.952 59.886 59.018 -0.141 0.000 1.810 60 C CB -1.595 26.001 27.740 -0.239 0.000 1.899 60 C HN 0.788 nan 8.230 nan 0.000 0.532 61 N N -0.437 118.248 118.700 -0.025 0.000 2.333 61 N HA -0.052 4.689 4.740 0.001 0.000 0.178 61 N C 1.573 177.092 175.510 0.016 0.000 1.018 61 N CA 1.701 54.751 53.050 -0.001 0.000 0.882 61 N CB -0.065 38.410 38.487 -0.020 0.000 0.984 61 N HN 0.708 nan 8.380 nan 0.000 0.434 62 T N -3.643 110.917 114.554 0.011 0.000 3.001 62 T HA 0.308 4.659 4.350 0.001 0.000 0.251 62 T C 1.407 176.159 174.700 0.086 0.000 1.040 62 T CA 0.203 62.320 62.100 0.028 0.000 0.985 62 T CB 0.636 69.496 68.868 -0.014 0.000 1.011 62 T HN 0.201 nan 8.240 nan 0.000 0.509 63 G N 1.772 110.665 108.800 0.154 0.000 2.176 63 G HA2 -0.206 3.754 3.960 0.001 0.000 0.252 63 G HA3 -0.206 3.754 3.960 0.001 0.000 0.252 63 G C -0.268 174.777 174.900 0.242 0.000 1.024 63 G CA -0.171 45.072 45.100 0.238 0.000 0.755 63 G HN 0.524 nan 8.290 nan 0.000 0.507 64 E N -0.625 119.732 120.200 0.262 0.000 2.301 64 E HA 0.595 4.945 4.350 0.001 0.000 0.275 64 E C 0.146 177.101 176.600 0.593 0.000 1.030 64 E CA -0.514 56.098 56.400 0.354 0.000 0.852 64 E CB 1.758 31.621 29.700 0.271 0.000 1.060 64 E HN 0.375 nan 8.360 nan 0.000 0.401 65 L N 1.755 123.202 121.223 0.374 0.000 2.381 65 L HA 0.529 4.870 4.340 0.001 0.000 0.274 65 L C -0.476 176.264 176.870 -0.216 0.000 0.988 65 L CA -0.648 54.288 54.840 0.158 0.000 0.824 65 L CB 1.652 43.788 42.059 0.129 0.000 1.263 65 L HN 0.544 nan 8.230 nan 0.000 0.410 66 A N 3.135 125.539 122.820 -0.693 0.000 2.351 66 A HA 0.645 4.965 4.320 0.001 0.000 0.257 66 A C -0.122 177.388 177.584 -0.123 0.000 1.087 66 A CA -0.198 51.385 52.037 -0.757 0.000 0.798 66 A CB 0.752 19.092 19.000 -1.099 0.000 1.033 66 A HN 0.682 nan 8.150 nan 0.000 0.488 67 S N -0.220 115.436 115.700 -0.072 0.000 2.608 67 S HA 0.796 5.267 4.470 0.001 0.000 0.291 67 S C -0.653 174.011 174.600 0.105 0.000 1.146 67 S CA -0.245 57.992 58.200 0.062 0.000 1.043 67 S CB 0.774 63.945 63.200 -0.049 0.000 1.037 67 S HN 0.864 nan 8.310 nan 0.000 0.520 68 F N 0.048 119.971 119.950 -0.046 0.000 2.711 68 F HA 0.837 5.365 4.527 0.001 0.000 0.313 68 F C -1.751 173.935 175.800 -0.190 0.000 1.141 68 F CA -1.225 56.649 58.000 -0.210 0.000 0.941 68 F CB 1.006 39.842 39.000 -0.274 0.000 1.349 68 F HN 0.402 nan 8.300 nan 0.000 0.464 69 I N 1.038 121.574 120.570 -0.057 0.000 2.752 69 I HA 0.504 4.675 4.170 0.001 0.000 0.295 69 I C -1.239 174.807 176.117 -0.118 0.000 1.219 69 I CA -0.627 60.624 61.300 -0.081 0.000 1.030 69 I CB 2.583 40.540 38.000 -0.071 0.000 1.259 69 I HN 0.843 nan 8.210 nan 0.000 0.423 70 T N 3.272 117.868 114.554 0.070 0.000 2.993 70 T HA 0.613 4.964 4.350 0.001 0.000 0.312 70 T C -1.228 173.622 174.700 0.250 0.000 1.115 70 T CA -0.301 61.900 62.100 0.168 0.000 1.027 70 T CB 1.453 70.415 68.868 0.157 0.000 1.116 70 T HN 0.607 nan 8.240 nan 0.000 0.464 71 S N 3.021 118.987 115.700 0.444 0.000 2.599 71 S HA 0.992 5.462 4.470 0.001 0.000 0.287 71 S C -1.366 173.599 174.600 0.608 0.000 1.105 71 S CA -0.799 57.606 58.200 0.341 0.000 0.899 71 S CB 1.341 64.711 63.200 0.283 0.000 1.100 71 S HN 0.794 nan 8.310 nan 0.000 0.482 72 F N -1.910 118.192 119.950 0.254 0.000 2.799 72 F HA 0.765 5.293 4.527 0.001 0.000 0.316 72 F C -1.156 174.761 175.800 0.194 0.000 1.155 72 F CA -0.855 57.301 58.000 0.259 0.000 0.916 72 F CB 0.793 39.935 39.000 0.237 0.000 1.294 72 F HN 0.401 nan 8.300 nan 0.000 0.447 73 S N 1.357 117.320 115.700 0.440 0.000 2.500 73 S HA 0.869 5.340 4.470 0.001 0.000 0.301 73 S C -1.310 173.580 174.600 0.484 0.000 1.092 73 S CA -0.686 57.707 58.200 0.322 0.000 1.030 73 S CB 1.476 64.803 63.200 0.213 0.000 1.031 73 S HN 0.837 nan 8.310 nan 0.000 0.483 74 F N 1.197 121.240 119.950 0.155 0.000 2.645 74 F HA 0.910 5.438 4.527 0.001 0.000 0.310 74 F C -1.357 174.584 175.800 0.234 0.000 1.102 74 F CA -1.499 56.590 58.000 0.150 0.000 0.952 74 F CB 1.028 40.036 39.000 0.014 0.000 1.326 74 F HN 0.553 nan 8.300 nan 0.000 0.456 75 F N 0.653 120.596 119.950 -0.012 0.000 2.664 75 F HA 0.912 5.439 4.527 0.000 0.000 0.317 75 F C -1.659 174.158 175.800 0.028 0.000 1.108 75 F CA -1.817 56.127 58.000 -0.092 0.000 0.957 75 F CB 1.950 40.936 39.000 -0.023 0.000 1.365 75 F HN 0.621 nan 8.300 nan 0.000 0.475 76 M N 1.049 120.580 119.600 -0.115 0.000 2.631 76 M HA 0.568 5.049 4.480 0.001 0.000 0.288 76 M C -1.477 174.851 176.300 0.046 0.000 1.260 76 M CA -0.783 54.384 55.300 -0.222 0.000 0.842 76 M CB 2.662 35.115 32.600 -0.246 0.000 1.743 76 M HN 0.543 nan 8.290 nan 0.000 0.461 77 E N 0.972 121.178 120.200 0.010 0.000 2.331 77 E HA 0.661 5.011 4.350 0.001 0.000 0.275 77 E C -1.506 175.143 176.600 0.081 0.000 0.895 77 E CA -0.362 56.114 56.400 0.128 0.000 0.753 77 E CB 2.815 32.584 29.700 0.114 0.000 1.216 77 E HN 0.702 nan 8.360 nan 0.000 0.434 78 T N -0.368 114.236 114.554 0.083 0.000 2.942 78 T HA 0.266 4.616 4.350 0.001 0.000 0.327 78 T C -0.368 174.325 174.700 -0.012 0.000 1.360 78 T CA -0.395 61.716 62.100 0.020 0.000 1.055 78 T CB 1.030 69.896 68.868 -0.004 0.000 1.261 78 T HN 0.165 nan 8.240 nan 0.000 0.485 79 S N 1.651 117.341 115.700 -0.016 0.000 2.597 79 S HA 0.548 5.019 4.470 0.001 0.000 0.224 79 S C 0.610 175.188 174.600 -0.038 0.000 0.955 79 S CA -0.094 58.093 58.200 -0.022 0.000 0.933 79 S CB 0.081 63.273 63.200 -0.013 0.000 0.788 79 S HN 0.891 nan 8.310 nan 0.000 0.488 80 A N 1.789 124.576 122.820 -0.055 0.000 2.309 80 A HA 0.603 4.923 4.320 0.001 0.000 0.317 80 A C -0.010 177.506 177.584 -0.113 0.000 1.134 80 A CA -0.751 51.247 52.037 -0.065 0.000 0.866 80 A CB 0.442 19.415 19.000 -0.045 0.000 1.329 80 A HN 0.222 nan 8.150 nan 0.000 0.477 81 N N 0.330 118.968 118.700 -0.103 0.000 2.468 81 N HA 0.133 4.874 4.740 0.001 0.000 0.265 81 N C -1.853 173.528 175.510 -0.215 0.000 1.199 81 N CA -1.416 51.555 53.050 -0.132 0.000 0.928 81 N CB 1.089 39.525 38.487 -0.085 0.000 1.059 81 N HN 0.130 nan 8.380 nan 0.000 0.467 82 P HA -0.220 nan 4.420 nan 0.000 0.216 82 P C 1.206 178.324 177.300 -0.304 0.000 1.157 82 P CA 1.713 64.433 63.100 -0.634 0.000 0.880 82 P CB 0.241 31.590 31.700 -0.584 0.000 0.791 83 K N -0.585 119.717 120.400 -0.164 0.000 2.089 83 K HA -0.190 4.130 4.320 0.001 0.000 0.210 83 K C 1.730 178.308 176.600 -0.036 0.000 1.048 83 K CA 1.909 58.154 56.287 -0.069 0.000 0.926 83 K CB -0.500 31.969 32.500 -0.051 0.000 0.714 83 K HN 0.052 nan 8.250 nan 0.000 0.448 84 A N -0.187 122.603 122.820 -0.049 0.000 2.308 84 A HA 0.383 4.704 4.320 0.001 0.000 0.217 84 A C 0.473 178.064 177.584 0.012 0.000 1.216 84 A CA 0.249 52.279 52.037 -0.012 0.000 0.864 84 A CB 0.113 19.106 19.000 -0.012 0.000 0.902 84 A HN 0.342 nan 8.150 nan 0.000 0.499 85 A N 0.925 123.738 122.820 -0.011 0.000 2.450 85 A HA 0.524 4.844 4.320 0.001 0.000 0.255 85 A C 0.759 178.451 177.584 0.179 0.000 1.096 85 A CA 0.544 52.617 52.037 0.060 0.000 0.778 85 A CB -0.237 18.755 19.000 -0.014 0.000 1.031 85 A HN 0.666 nan 8.150 nan 0.000 0.494 86 T N -1.201 113.475 114.554 0.203 0.000 2.949 86 T HA 0.596 4.946 4.350 0.001 0.000 0.287 86 T C -0.086 174.816 174.700 0.336 0.000 1.034 86 T CA -0.428 61.805 62.100 0.222 0.000 1.018 86 T CB 1.865 70.828 68.868 0.159 0.000 1.135 86 T HN 0.494 nan 8.240 nan 0.000 0.532 87 D N -0.687 119.878 120.400 0.274 0.000 2.448 87 D HA 0.352 4.992 4.640 0.001 0.000 0.256 87 D C 0.990 177.452 176.300 0.269 0.000 1.108 87 D CA 0.794 54.873 54.000 0.132 0.000 0.848 87 D CB 1.293 42.036 40.800 -0.094 0.000 1.281 87 D HN 1.051 nan 8.370 nan 0.000 0.509 88 G N 1.114 109.993 108.800 0.132 0.000 2.318 88 G HA2 0.119 4.080 3.960 0.001 0.000 0.367 88 G HA3 0.119 4.080 3.960 0.001 0.000 0.367 88 G C -1.555 173.245 174.900 -0.166 0.000 1.260 88 G CA -0.376 44.796 45.100 0.120 0.000 1.055 88 G HN 0.259 nan 8.290 nan 0.000 0.484 89 L N -2.624 118.562 121.223 -0.062 0.000 2.479 89 L HA 1.021 5.362 4.340 0.001 0.000 0.255 89 L C -0.101 176.692 176.870 -0.127 0.000 1.026 89 L CA -0.153 54.587 54.840 -0.166 0.000 0.842 89 L CB 2.163 44.066 42.059 -0.259 0.000 1.444 89 L HN 1.698 nan 8.230 nan 0.000 0.409 90 T N -1.599 112.868 114.554 -0.146 0.000 2.883 90 T HA 0.659 5.009 4.350 0.001 0.000 0.296 90 T C -1.206 173.590 174.700 0.160 0.000 1.117 90 T CA -0.519 61.574 62.100 -0.013 0.000 1.006 90 T CB 1.822 70.487 68.868 -0.338 0.000 1.191 90 T HN 0.697 nan 8.240 nan 0.000 0.508 91 F N 3.430 123.466 119.950 0.143 0.000 2.458 91 F HA 0.744 5.271 4.527 0.000 0.000 0.336 91 F C -1.430 174.451 175.800 0.133 0.000 1.114 91 F CA -1.247 56.732 58.000 -0.036 0.000 0.987 91 F CB 1.150 40.165 39.000 0.025 0.000 1.130 91 F HN 0.771 nan 8.300 nan 0.000 0.458 92 F N 4.466 123.728 119.950 -1.146 0.000 2.643 92 F HA 0.845 5.373 4.527 0.001 0.000 0.314 92 F C -2.514 172.838 175.800 -0.746 0.000 1.096 92 F CA -2.035 55.523 58.000 -0.738 0.000 0.953 92 F CB 0.987 39.734 39.000 -0.421 0.000 1.345 92 F HN 0.265 nan 8.300 nan 0.000 0.468 93 L N 2.196 123.201 121.223 -0.364 0.000 2.365 93 L HA 0.983 5.324 4.340 0.001 0.000 0.273 93 L C -0.258 176.542 176.870 -0.117 0.000 1.000 93 L CA -0.416 54.219 54.840 -0.342 0.000 0.819 93 L CB 1.524 43.460 42.059 -0.206 0.000 1.284 93 L HN 1.213 nan 8.230 nan 0.000 0.418 94 A N 2.993 125.740 122.820 -0.122 0.000 2.544 94 A HA 0.767 5.088 4.320 0.001 0.000 0.291 94 A C -3.030 174.562 177.584 0.014 0.000 1.055 94 A CA -1.181 50.871 52.037 0.026 0.000 0.651 94 A CB 0.697 19.789 19.000 0.155 0.000 1.296 94 A HN 0.384 nan 8.150 nan 0.000 0.431 95 P HA 0.062 nan 4.420 nan 0.000 0.261 95 P C -1.731 175.583 177.300 0.024 0.000 1.173 95 P CA -0.332 62.806 63.100 0.063 0.000 0.760 95 P CB 0.329 32.075 31.700 0.077 0.000 0.783 96 P HA -0.202 nan 4.420 nan 0.000 0.220 96 P C 0.197 177.482 177.300 -0.025 0.000 1.144 96 P CA 1.668 64.757 63.100 -0.019 0.000 0.800 96 P CB -0.041 31.658 31.700 -0.000 0.000 0.772 97 D N -1.978 118.420 120.400 -0.004 0.000 2.559 97 D HA 0.086 4.726 4.640 0.001 0.000 0.234 97 D C -0.256 176.052 176.300 0.014 0.000 1.226 97 D CA -0.590 53.407 54.000 -0.004 0.000 0.830 97 D CB -0.605 40.190 40.800 -0.009 0.000 1.028 97 D HN -0.155 nan 8.370 nan 0.000 0.492 98 S N 3.111 118.829 115.700 0.030 0.000 2.544 98 S HA 0.172 4.642 4.470 0.001 0.000 0.290 98 S C -1.869 172.749 174.600 0.031 0.000 1.276 98 S CA -0.732 57.496 58.200 0.047 0.000 1.075 98 S CB 0.372 63.617 63.200 0.076 0.000 0.849 98 S HN 0.344 nan 8.310 nan 0.000 0.494 99 P HA 0.155 nan 4.420 nan 0.000 0.274 99 P C -0.364 176.936 177.300 0.000 0.000 1.246 99 P CA -0.797 62.312 63.100 0.014 0.000 0.795 99 P CB 0.478 32.188 31.700 0.018 0.000 1.006 100 L N 2.083 123.305 121.223 -0.002 0.000 2.433 100 L HA 0.155 4.496 4.340 0.001 0.000 0.275 100 L C 0.670 177.524 176.870 -0.026 0.000 1.128 100 L CA 0.414 55.243 54.840 -0.018 0.000 0.875 100 L CB -0.327 41.731 42.059 -0.002 0.000 1.171 100 L HN 0.301 nan 8.230 nan 0.000 0.463 101 R N 3.525 123.987 120.500 -0.063 0.000 2.602 101 R HA 0.450 4.790 4.340 0.001 0.000 0.237 101 R C -0.233 176.043 176.300 -0.039 0.000 1.219 101 R CA -1.138 54.931 56.100 -0.053 0.000 1.121 101 R CB 0.449 30.691 30.300 -0.096 0.000 1.408 101 R HN 0.605 nan 8.270 nan 0.000 0.559 102 R N 0.344 120.834 120.500 -0.016 0.000 2.585 102 R HA 0.067 4.407 4.340 0.001 0.000 0.275 102 R C -0.511 175.832 176.300 0.071 0.000 1.018 102 R CA 0.338 56.458 56.100 0.034 0.000 1.072 102 R CB 0.436 30.750 30.300 0.024 0.000 0.953 102 R HN 0.664 nan 8.270 nan 0.000 0.419 103 A N 3.095 125.962 122.820 0.078 0.000 3.068 103 A HA 0.790 5.110 4.320 0.001 0.000 0.229 103 A C 0.806 178.415 177.584 0.042 0.000 1.561 103 A CA 0.042 52.106 52.037 0.045 0.000 0.876 103 A CB -0.011 19.011 19.000 0.036 0.000 1.700 103 A HN 1.068 nan 8.150 nan 0.000 0.535 104 G N -1.471 107.319 108.800 -0.016 0.000 2.596 104 G HA2 0.041 4.002 3.960 0.001 0.000 0.258 104 G HA3 0.041 4.002 3.960 0.001 0.000 0.258 104 G C 1.177 175.892 174.900 -0.308 0.000 1.207 104 G CA 0.729 45.798 45.100 -0.052 0.000 0.954 104 G HN 1.934 nan 8.290 nan 0.000 0.551 105 G N -0.585 107.930 108.800 -0.475 0.000 2.920 105 G HA2 0.352 4.312 3.960 0.001 0.000 0.208 105 G HA3 0.352 4.312 3.960 0.001 0.000 0.208 105 G C 0.950 175.287 174.900 -0.939 0.000 1.159 105 G CA 1.148 45.842 45.100 -0.676 0.000 0.784 105 G HN 0.625 nan 8.290 nan 0.000 0.535 106 Y N -0.649 119.466 120.300 -0.307 0.000 2.625 106 Y HA 0.305 4.855 4.550 0.001 0.000 0.285 106 Y C 0.683 176.507 175.900 -0.126 0.000 1.168 106 Y CA -1.311 56.698 58.100 -0.151 0.000 1.250 106 Y CB -0.400 38.017 38.460 -0.071 0.000 1.130 106 Y HN 0.126 nan 8.280 nan 0.000 0.526 107 F N 0.082 120.035 119.950 0.006 0.000 3.078 107 F HA -0.385 4.142 4.527 0.001 0.000 0.268 107 F C 1.769 177.426 175.800 -0.238 0.000 0.932 107 F CA 1.119 59.043 58.000 -0.126 0.000 0.894 107 F CB -1.712 37.185 39.000 -0.172 0.000 0.943 107 F HN 0.374 nan 8.300 nan 0.000 0.638 108 G N -0.705 108.058 108.800 -0.063 0.000 2.245 108 G HA2 -0.372 3.588 3.960 0.001 0.000 0.264 108 G HA3 -0.372 3.588 3.960 0.001 0.000 0.264 108 G C 0.849 175.574 174.900 -0.292 0.000 0.985 108 G CA 0.492 45.514 45.100 -0.130 0.000 0.625 108 G HN 0.515 nan 8.290 nan 0.000 0.536 109 L N -1.448 119.465 121.223 -0.517 0.000 2.416 109 L HA 0.436 4.776 4.340 0.001 0.000 0.216 109 L C 0.658 176.796 176.870 -1.219 0.000 1.098 109 L CA 0.340 54.578 54.840 -1.003 0.000 0.840 109 L CB -0.018 41.096 42.059 -1.573 0.000 0.981 109 L HN 0.149 nan 8.230 nan 0.000 0.462 110 F N -1.234 118.567 119.950 -0.247 0.000 2.563 110 F HA 0.377 4.905 4.527 0.001 0.000 0.316 110 F C 0.940 176.592 175.800 -0.247 0.000 1.076 110 F CA -1.078 56.724 58.000 -0.330 0.000 0.921 110 F CB 0.705 39.521 39.000 -0.306 0.000 1.209 110 F HN -0.306 nan 8.300 nan 0.000 0.462 111 N N 0.547 119.276 118.700 0.049 0.000 2.207 111 N HA 0.015 4.756 4.740 0.001 0.000 0.182 111 N C -0.432 174.803 175.510 -0.458 0.000 1.020 111 N CA 1.271 54.259 53.050 -0.103 0.000 0.858 111 N CB -0.248 38.256 38.487 0.028 0.000 0.991 111 N HN 0.825 nan 8.380 nan 0.000 0.427 112 D N -4.325 115.726 120.400 -0.581 0.000 2.865 112 D HA 0.127 4.768 4.640 0.001 0.000 0.343 112 D C -0.250 175.666 176.300 -0.640 0.000 1.372 112 D CA -0.515 52.914 54.000 -0.951 0.000 0.862 112 D CB -0.051 40.478 40.800 -0.452 0.000 1.425 112 D HN -0.235 nan 8.370 nan 0.000 0.501 113 T N -1.385 112.864 114.554 -0.508 0.000 3.155 113 T HA -0.025 4.325 4.350 0.001 0.000 0.264 113 T C 0.683 175.233 174.700 -0.251 0.000 1.160 113 T CA 0.551 62.375 62.100 -0.460 0.000 1.075 113 T CB -0.423 68.129 68.868 -0.527 0.000 0.921 113 T HN 0.287 nan 8.240 nan 0.000 0.533 114 K N 1.607 121.909 120.400 -0.164 0.000 2.339 114 K HA 0.190 4.510 4.320 0.001 0.000 0.286 114 K C -0.659 175.903 176.600 -0.063 0.000 1.050 114 K CA -0.510 55.726 56.287 -0.085 0.000 0.956 114 K CB 0.199 32.664 32.500 -0.060 0.000 0.990 114 K HN 0.086 nan 8.250 nan 0.000 0.475 115 c N 4.475 123.039 118.600 -0.059 0.000 2.627 115 c HA 0.183 4.753 4.570 0.001 0.000 0.404 115 c C -0.032 174.047 174.090 -0.019 0.000 1.340 115 c CA -0.367 55.943 56.329 -0.031 0.000 1.758 115 c CB -0.737 41.753 42.510 -0.034 0.000 2.501 115 c HN 0.742 nan 8.230 nan 0.000 0.588 116 D N 1.021 121.428 120.400 0.010 0.000 2.787 116 D HA 0.244 4.884 4.640 0.001 0.000 0.246 116 D C 0.795 177.064 176.300 -0.051 0.000 1.150 116 D CA -0.318 53.604 54.000 -0.129 0.000 0.864 116 D CB 1.866 42.401 40.800 -0.441 0.000 1.481 116 D HN 0.517 nan 8.370 nan 0.000 0.509 117 S N 1.216 116.890 115.700 -0.043 0.000 2.436 117 S HA -0.133 4.338 4.470 0.001 0.000 0.228 117 S C 1.686 176.293 174.600 0.013 0.000 1.014 117 S CA 1.050 59.259 58.200 0.016 0.000 0.950 117 S CB -0.317 62.890 63.200 0.011 0.000 0.784 117 S HN 0.394 nan 8.310 nan 0.000 0.504 118 S N 0.060 115.711 115.700 -0.081 0.000 2.537 118 S HA -0.032 4.439 4.470 0.001 0.000 0.240 118 S C 1.345 175.940 174.600 -0.008 0.000 0.981 118 S CA 0.299 58.457 58.200 -0.069 0.000 0.948 118 S CB -0.839 62.281 63.200 -0.133 0.000 0.759 118 S HN 0.533 nan 8.310 nan 0.000 0.531 119 Y N 1.559 121.903 120.300 0.073 0.000 2.220 119 Y HA 0.113 4.663 4.550 0.000 0.000 0.291 119 Y C 1.549 177.502 175.900 0.088 0.000 1.129 119 Y CA 0.529 58.685 58.100 0.094 0.000 1.161 119 Y CB -0.855 37.708 38.460 0.173 0.000 0.997 119 Y HN 0.363 nan 8.280 nan 0.000 0.522 120 Q N 0.111 120.064 119.800 0.255 0.000 2.475 120 Q HA -0.179 4.161 4.340 0.001 0.000 0.280 120 Q C -0.652 175.450 176.000 0.169 0.000 1.234 120 Q CA 0.783 56.691 55.803 0.176 0.000 0.873 120 Q CB -2.310 26.517 28.738 0.149 0.000 1.256 120 Q HN 0.245 nan 8.270 nan 0.000 0.475 121 T N 0.051 114.727 114.554 0.203 0.000 2.797 121 T HA 0.559 4.909 4.350 0.001 0.000 0.279 121 T C -0.123 174.665 174.700 0.147 0.000 0.991 121 T CA -0.570 61.627 62.100 0.162 0.000 0.979 121 T CB 2.012 70.951 68.868 0.118 0.000 0.943 121 T HN 0.051 nan 8.240 nan 0.000 0.444 122 V N 2.756 122.737 119.914 0.112 0.000 2.357 122 V HA 0.735 4.855 4.120 0.001 0.000 0.281 122 V C -0.035 176.123 176.094 0.106 0.000 1.015 122 V CA -0.708 61.653 62.300 0.101 0.000 0.827 122 V CB 0.919 32.785 31.823 0.071 0.000 1.018 122 V HN 1.110 nan 8.190 nan 0.000 0.432 123 A N 4.493 127.377 122.820 0.106 0.000 2.384 123 A HA 0.952 5.272 4.320 0.001 0.000 0.312 123 A C -0.954 176.669 177.584 0.065 0.000 1.113 123 A CA -0.676 51.409 52.037 0.080 0.000 0.779 123 A CB 2.115 21.105 19.000 -0.016 0.000 1.307 123 A HN 0.558 nan 8.150 nan 0.000 0.436 124 V N 2.209 122.172 119.914 0.081 0.000 2.378 124 V HA 0.375 4.495 4.120 0.001 0.000 0.288 124 V C -0.158 175.808 176.094 -0.213 0.000 1.016 124 V CA -0.411 61.871 62.300 -0.029 0.000 0.840 124 V CB 1.126 33.012 31.823 0.106 0.000 0.994 124 V HN 1.040 nan 8.190 nan 0.000 0.431 125 E N 4.080 124.035 120.200 -0.409 0.000 2.222 125 E HA 0.673 5.023 4.350 0.001 0.000 0.272 125 E C -1.534 174.569 176.600 -0.829 0.000 0.982 125 E CA -0.731 55.356 56.400 -0.523 0.000 0.842 125 E CB 1.697 31.115 29.700 -0.470 0.000 1.144 125 E HN 0.408 nan 8.360 nan 0.000 0.397 126 F N 1.139 120.918 119.950 -0.285 0.000 2.564 126 F HA 0.221 4.748 4.527 0.001 0.000 0.361 126 F C -0.391 175.507 175.800 0.164 0.000 1.161 126 F CA -1.043 56.804 58.000 -0.254 0.000 1.198 126 F CB 0.886 39.626 39.000 -0.433 0.000 1.424 126 F HN 0.426 nan 8.300 nan 0.000 0.517 127 D N 1.228 121.735 120.400 0.178 0.000 2.343 127 D HA 0.101 4.742 4.640 0.001 0.000 0.255 127 D C 1.277 177.781 176.300 0.340 0.000 1.187 127 D CA 0.229 54.366 54.000 0.227 0.000 0.875 127 D CB 1.405 42.103 40.800 -0.171 0.000 1.136 127 D HN 0.527 nan 8.370 nan 0.000 0.469 128 T N 1.162 115.931 114.554 0.358 0.000 3.051 128 T HA 0.151 4.501 4.350 0.001 0.000 0.255 128 T C 0.811 175.613 174.700 0.170 0.000 1.085 128 T CA -0.092 62.140 62.100 0.219 0.000 1.109 128 T CB 0.282 69.314 68.868 0.274 0.000 0.921 128 T HN 0.245 nan 8.240 nan 0.000 0.488 129 I N 1.501 122.165 120.570 0.156 0.000 2.468 129 I HA 0.699 4.870 4.170 0.001 0.000 0.285 129 I C 0.413 176.543 176.117 0.021 0.000 1.039 129 I CA -0.759 60.586 61.300 0.076 0.000 1.074 129 I CB 1.567 39.578 38.000 0.019 0.000 1.228 129 I HN 0.223 nan 8.210 nan 0.000 0.436 130 G N 3.830 112.638 108.800 0.013 0.000 3.134 130 G HA2 0.522 4.482 3.960 0.001 0.000 0.158 130 G HA3 0.522 4.482 3.960 0.001 0.000 0.158 130 G C -0.458 174.271 174.900 -0.284 0.000 1.334 130 G CA -0.015 45.008 45.100 -0.128 0.000 1.001 130 G HN 0.619 nan 8.290 nan 0.000 0.600 131 S N 0.775 116.294 115.700 -0.302 0.000 2.617 131 S HA 0.389 4.860 4.470 0.001 0.000 0.269 131 S C -1.388 173.117 174.600 -0.159 0.000 1.292 131 S CA -0.703 57.347 58.200 -0.250 0.000 1.010 131 S CB 2.132 65.202 63.200 -0.217 0.000 0.944 131 S HN 0.412 nan 8.310 nan 0.000 0.536 132 P HA 0.005 nan 4.420 nan 0.000 0.229 132 P C 1.449 178.670 177.300 -0.133 0.000 1.160 132 P CA 0.331 63.370 63.100 -0.103 0.000 0.777 132 P CB -0.198 31.469 31.700 -0.056 0.000 0.814 133 V N 0.520 120.343 119.914 -0.152 0.000 2.324 133 V HA -0.197 3.924 4.120 0.001 0.000 0.250 133 V C 1.007 176.904 176.094 -0.328 0.000 1.060 133 V CA 1.673 63.865 62.300 -0.180 0.000 1.042 133 V CB -1.236 30.499 31.823 -0.146 0.000 0.650 133 V HN 0.291 nan 8.190 nan 0.000 0.450 134 N N -0.128 118.240 118.700 -0.553 0.000 2.442 134 N HA 0.347 5.087 4.740 0.001 0.000 0.274 134 N C -0.153 174.712 175.510 -1.074 0.000 1.002 134 N CA -0.484 51.848 53.050 -1.196 0.000 0.910 134 N CB 1.194 38.630 38.487 -1.752 0.000 1.244 134 N HN 0.406 nan 8.380 nan 0.000 0.492 135 F N 0.631 120.183 119.950 -0.664 0.000 2.697 135 F HA 0.172 4.699 4.527 0.001 0.000 0.298 135 F C 0.406 176.210 175.800 0.007 0.000 1.308 135 F CA -0.404 57.470 58.000 -0.210 0.000 1.447 135 F CB -0.502 38.508 39.000 0.018 0.000 1.082 135 F HN 0.614 nan 8.300 nan 0.000 0.517 136 W N -1.175 120.019 121.300 -0.176 0.000 2.576 136 W HA 0.416 5.076 4.660 0.001 0.000 0.236 136 W C -0.775 175.680 176.519 -0.107 0.000 0.989 136 W CA -0.453 56.810 57.345 -0.135 0.000 1.254 136 W CB -0.421 28.888 29.460 -0.252 0.000 0.857 136 W HN -0.065 nan 8.180 nan 0.000 0.662 137 D N 2.085 122.307 120.400 -0.296 0.000 2.437 137 D HA 0.415 5.055 4.640 0.001 0.000 0.259 137 D C -2.475 173.600 176.300 -0.375 0.000 1.118 137 D CA -1.553 52.326 54.000 -0.201 0.000 1.017 137 D CB 0.468 41.225 40.800 -0.071 0.000 1.120 137 D HN -0.355 nan 8.370 nan 0.000 0.541 138 P HA 0.142 nan 4.420 nan 0.000 0.271 138 P C 0.633 177.445 177.300 -0.814 0.000 1.233 138 P CA -0.214 62.388 63.100 -0.830 0.000 0.789 138 P CB 0.435 31.394 31.700 -1.234 0.000 0.951 139 G N 0.857 109.181 108.800 -0.794 0.000 3.318 139 G HA2 0.296 4.257 3.960 0.001 0.000 0.230 139 G HA3 0.296 4.257 3.960 0.001 0.000 0.230 139 G C -0.352 174.395 174.900 -0.254 0.000 1.317 139 G CA 0.020 44.862 45.100 -0.429 0.000 1.197 139 G HN 0.515 nan 8.290 nan 0.000 0.514 140 F N -3.497 116.469 119.950 0.026 0.000 2.773 140 F HA 0.623 5.151 4.527 0.001 0.000 0.314 140 F C -2.849 173.096 175.800 0.241 0.000 1.160 140 F CA -2.865 55.186 58.000 0.086 0.000 0.920 140 F CB 0.896 39.938 39.000 0.071 0.000 1.323 140 F HN -0.244 nan 8.300 nan 0.000 0.457 141 P HA 0.216 nan 4.420 nan 0.000 0.271 141 P C -1.277 176.450 177.300 0.712 0.000 1.218 141 P CA 0.540 63.911 63.100 0.452 0.000 0.780 141 P CB 0.831 32.566 31.700 0.059 0.000 0.901 142 H N 0.844 120.291 119.070 0.628 0.000 2.950 142 H HA 0.459 5.016 4.556 0.001 0.000 0.307 142 H C -0.674 174.941 175.328 0.479 0.000 1.403 142 H CA -0.988 55.425 56.048 0.607 0.000 1.145 142 H CB 0.350 30.420 29.762 0.514 0.000 1.844 142 H HN 0.403 nan 8.280 nan 0.000 0.515 143 I N -0.867 119.815 120.570 0.187 0.000 2.947 143 I HA 0.934 5.104 4.170 0.001 0.000 0.314 143 I C -0.115 175.970 176.117 -0.054 0.000 1.028 143 I CA -0.807 60.367 61.300 -0.211 0.000 1.077 143 I CB 2.072 39.804 38.000 -0.448 0.000 1.274 143 I HN 0.873 nan 8.210 nan 0.000 0.485 144 G N 2.943 111.624 108.800 -0.198 0.000 2.579 144 G HA2 0.488 4.448 3.960 0.001 0.000 0.292 144 G HA3 0.488 4.448 3.960 0.001 0.000 0.292 144 G C -1.600 173.252 174.900 -0.080 0.000 1.484 144 G CA -0.802 44.274 45.100 -0.039 0.000 0.813 144 G HN 0.650 nan 8.290 nan 0.000 0.515 145 I N 2.050 122.614 120.570 -0.010 0.000 2.307 145 I HA 0.224 4.394 4.170 0.001 0.000 0.287 145 I C -0.878 175.262 176.117 0.037 0.000 1.054 145 I CA -0.644 60.663 61.300 0.012 0.000 1.218 145 I CB 1.154 39.172 38.000 0.030 0.000 1.398 145 I HN 0.207 nan 8.210 nan 0.000 0.475 146 D N 6.471 126.897 120.400 0.045 0.000 2.198 146 D HA 0.351 4.991 4.640 0.001 0.000 0.245 146 D C -0.370 175.981 176.300 0.085 0.000 1.079 146 D CA -0.157 53.881 54.000 0.063 0.000 0.854 146 D CB 2.445 43.303 40.800 0.096 0.000 1.148 146 D HN 0.037 nan 8.370 nan 0.000 0.456 147 V N 3.816 123.770 119.914 0.067 0.000 2.380 147 V HA 0.213 4.333 4.120 0.001 0.000 0.286 147 V C 0.388 176.537 176.094 0.091 0.000 1.015 147 V CA -0.846 61.504 62.300 0.082 0.000 0.834 147 V CB 0.848 32.707 31.823 0.060 0.000 1.009 147 V HN 0.556 nan 8.190 nan 0.000 0.428 148 N N 1.398 120.198 118.700 0.167 0.000 2.753 148 N HA -0.202 4.538 4.740 0.001 0.000 0.251 148 N C -0.366 175.253 175.510 0.181 0.000 1.097 148 N CA 1.397 54.600 53.050 0.255 0.000 0.786 148 N CB -0.881 37.718 38.487 0.187 0.000 1.137 148 N HN 0.729 nan 8.380 nan 0.000 0.566 149 c N -1.728 116.805 118.600 -0.112 0.000 3.307 149 c HA 0.367 4.937 4.570 0.001 0.000 0.333 149 c C 1.385 174.945 174.090 -0.882 0.000 1.291 149 c CA -0.518 55.492 56.329 -0.532 0.000 1.273 149 c CB 1.630 44.003 42.510 -0.227 0.000 1.580 149 c HN 0.088 nan 8.230 nan 0.000 0.481 150 V N 2.569 121.781 119.914 -1.170 0.000 3.630 150 V HA 0.208 4.328 4.120 0.001 0.000 0.273 150 V C 0.562 176.546 176.094 -0.184 0.000 1.248 150 V CA 1.132 63.054 62.300 -0.630 0.000 1.170 150 V CB -0.950 30.558 31.823 -0.525 0.000 0.899 150 V HN 0.680 nan 8.190 nan 0.000 0.457 151 K N 1.328 121.622 120.400 -0.178 0.000 2.334 151 K HA 0.416 4.736 4.320 0.001 0.000 0.265 151 K C 0.170 176.782 176.600 0.020 0.000 1.039 151 K CA -0.064 56.215 56.287 -0.012 0.000 0.920 151 K CB 1.416 33.898 32.500 -0.030 0.000 1.160 151 K HN 0.212 nan 8.250 nan 0.000 0.451 152 S N 2.836 118.585 115.700 0.082 0.000 2.546 152 S HA -0.012 4.459 4.470 0.001 0.000 0.290 152 S C 1.586 176.216 174.600 0.051 0.000 1.290 152 S CA -0.403 57.843 58.200 0.075 0.000 1.069 152 S CB 0.080 63.353 63.200 0.121 0.000 0.846 152 S HN 0.681 nan 8.310 nan 0.000 0.495 153 I N -0.208 120.386 120.570 0.041 0.000 3.111 153 I HA 0.210 4.380 4.170 0.001 0.000 0.272 153 I C 0.489 176.628 176.117 0.037 0.000 1.268 153 I CA 0.523 61.843 61.300 0.034 0.000 1.467 153 I CB -0.015 38.003 38.000 0.030 0.000 1.087 153 I HN 0.364 nan 8.210 nan 0.000 0.467 154 N N 0.954 119.682 118.700 0.047 0.000 2.636 154 N HA 0.696 5.436 4.740 0.001 0.000 0.261 154 N C -1.875 173.679 175.510 0.073 0.000 1.195 154 N CA 0.076 53.156 53.050 0.050 0.000 0.902 154 N CB 2.377 40.886 38.487 0.037 0.000 1.627 154 N HN 0.315 nan 8.380 nan 0.000 0.491 155 A N 1.154 124.030 122.820 0.093 0.000 2.609 155 A HA 0.731 5.051 4.320 0.001 0.000 0.291 155 A C -1.469 176.211 177.584 0.160 0.000 1.096 155 A CA -0.458 51.672 52.037 0.155 0.000 0.684 155 A CB 1.719 20.841 19.000 0.203 0.000 1.282 155 A HN 0.639 nan 8.150 nan 0.000 0.412 156 E N 0.184 120.508 120.200 0.207 0.000 2.340 156 E HA 0.564 4.914 4.350 0.001 0.000 0.273 156 E C -0.430 176.329 176.600 0.264 0.000 0.891 156 E CA -0.663 55.844 56.400 0.178 0.000 0.757 156 E CB 1.572 31.335 29.700 0.105 0.000 1.231 156 E HN 0.683 nan 8.360 nan 0.000 0.439 157 R N 2.517 123.098 120.500 0.135 0.000 2.590 157 R HA 0.217 4.558 4.340 0.001 0.000 0.274 157 R C -1.277 175.149 176.300 0.210 0.000 1.061 157 R CA -0.031 56.059 56.100 -0.017 0.000 1.081 157 R CB 0.469 30.521 30.300 -0.413 0.000 0.984 157 R HN 0.581 nan 8.270 nan 0.000 0.448 158 W N 6.084 127.419 121.300 0.060 0.000 2.587 158 W HA 0.330 4.991 4.660 0.001 0.000 0.324 158 W C -1.441 175.162 176.519 0.139 0.000 1.008 158 W CA -1.343 56.081 57.345 0.132 0.000 1.265 158 W CB 0.956 30.531 29.460 0.192 0.000 1.328 158 W HN 0.528 nan 8.180 nan 0.000 0.432 159 N N 6.424 125.185 118.700 0.102 0.000 2.739 159 N HA 0.013 4.753 4.740 0.001 0.000 0.266 159 N C 0.045 175.419 175.510 -0.226 0.000 1.168 159 N CA -0.081 52.923 53.050 -0.076 0.000 1.055 159 N CB 0.455 38.954 38.487 0.021 0.000 1.393 159 N HN 0.472 nan 8.380 nan 0.000 0.514 160 K N 1.015 121.009 120.400 -0.675 0.000 2.489 160 K HA 0.110 4.430 4.320 0.001 0.000 0.278 160 K C -0.164 176.356 176.600 -0.133 0.000 1.000 160 K CA 0.139 56.031 56.287 -0.658 0.000 1.012 160 K CB 1.046 33.006 32.500 -0.900 0.000 0.903 160 K HN 0.250 nan 8.250 nan 0.000 0.485 161 R N 2.206 122.677 120.500 -0.049 0.000 2.740 161 R HA 0.360 4.701 4.340 0.001 0.000 0.282 161 R C -1.038 175.295 176.300 0.054 0.000 0.969 161 R CA -0.886 55.178 56.100 -0.059 0.000 0.918 161 R CB 1.137 31.147 30.300 -0.484 0.000 1.175 161 R HN 0.536 nan 8.270 nan 0.000 0.464 162 Y N -0.230 120.065 120.300 -0.009 0.000 2.621 162 Y HA 0.628 5.179 4.550 0.001 0.000 0.334 162 Y C 0.828 176.778 175.900 0.082 0.000 1.074 162 Y CA -0.265 57.870 58.100 0.059 0.000 1.149 162 Y CB 2.175 40.655 38.460 0.034 0.000 1.302 162 Y HN 0.866 nan 8.280 nan 0.000 0.501 163 G N 0.247 109.236 108.800 0.315 0.000 2.712 163 G HA2 -0.158 3.802 3.960 0.001 0.000 0.686 163 G HA3 -0.158 3.802 3.960 0.001 0.000 0.686 163 G C -0.049 174.983 174.900 0.219 0.000 1.321 163 G CA -0.338 44.923 45.100 0.268 0.000 0.813 163 G HN 0.868 nan 8.290 nan 0.000 0.599 164 L N 1.076 122.284 121.223 -0.025 0.000 2.127 164 L HA -0.040 4.300 4.340 0.001 0.000 0.211 164 L C 2.548 179.295 176.870 -0.205 0.000 1.089 164 L CA 2.879 57.416 54.840 -0.506 0.000 0.757 164 L CB -0.487 41.153 42.059 -0.698 0.000 0.899 164 L HN 0.886 nan 8.230 nan 0.000 0.434 165 N N -1.348 117.302 118.700 -0.085 0.000 2.521 165 N HA -0.120 4.620 4.740 0.001 0.000 0.188 165 N C -0.161 175.350 175.510 0.000 0.000 1.146 165 N CA 0.411 53.435 53.050 -0.042 0.000 0.893 165 N CB -0.500 37.970 38.487 -0.029 0.000 0.975 165 N HN 0.461 nan 8.380 nan 0.000 0.451 166 N N 1.093 119.814 118.700 0.036 0.000 2.679 166 N HA 0.100 4.841 4.740 0.001 0.000 0.302 166 N C -1.087 174.526 175.510 0.171 0.000 1.941 166 N CA -0.241 52.856 53.050 0.080 0.000 0.875 166 N CB 1.788 40.289 38.487 0.023 0.000 1.278 166 N HN -0.006 nan 8.380 nan 0.000 0.490 167 V N 0.760 120.747 119.914 0.122 0.000 2.953 167 V HA 0.745 4.865 4.120 0.001 0.000 0.304 167 V C -0.182 175.914 176.094 0.002 0.000 1.073 167 V CA -0.248 62.092 62.300 0.066 0.000 1.064 167 V CB 1.367 33.222 31.823 0.054 0.000 1.047 167 V HN 0.428 nan 8.190 nan 0.000 0.478 168 A N 4.451 127.109 122.820 -0.270 0.000 2.371 168 A HA 0.619 4.940 4.320 0.001 0.000 0.311 168 A C -0.503 176.949 177.584 -0.221 0.000 1.068 168 A CA -0.839 50.941 52.037 -0.429 0.000 0.744 168 A CB 0.798 19.277 19.000 -0.869 0.000 1.239 168 A HN 0.912 nan 8.150 nan 0.000 0.435 169 N N 1.192 119.778 118.700 -0.190 0.000 2.469 169 N HA 0.407 5.148 4.740 0.001 0.000 0.239 169 N C -0.908 174.475 175.510 -0.211 0.000 1.053 169 N CA -0.349 52.619 53.050 -0.136 0.000 0.937 169 N CB 1.435 39.873 38.487 -0.082 0.000 1.163 169 N HN 0.359 nan 8.380 nan 0.000 0.509 170 V N 2.333 122.016 119.914 -0.386 0.000 2.439 170 V HA 0.216 4.337 4.120 0.001 0.000 0.282 170 V C 0.097 175.943 176.094 -0.413 0.000 1.039 170 V CA -0.398 61.594 62.300 -0.513 0.000 0.913 170 V CB 1.297 32.460 31.823 -1.100 0.000 0.983 170 V HN 0.653 nan 8.190 nan 0.000 0.460 171 E N 5.052 125.134 120.200 -0.197 0.000 2.675 171 E HA 0.438 4.789 4.350 0.001 0.000 0.236 171 E C -1.013 175.560 176.600 -0.046 0.000 1.059 171 E CA -0.242 56.105 56.400 -0.089 0.000 0.775 171 E CB 1.409 31.077 29.700 -0.055 0.000 1.356 171 E HN 0.584 nan 8.360 nan 0.000 0.403 172 I N 3.203 123.767 120.570 -0.010 0.000 2.472 172 I HA 0.384 4.555 4.170 0.001 0.000 0.290 172 I C 0.280 176.368 176.117 -0.048 0.000 1.016 172 I CA -0.285 61.027 61.300 0.020 0.000 1.348 172 I CB 0.636 38.719 38.000 0.139 0.000 1.417 172 I HN 0.334 nan 8.210 nan 0.000 0.521 173 I N 4.739 125.228 120.570 -0.135 0.000 3.239 173 I HA 0.403 4.574 4.170 0.001 0.000 0.314 173 I C -1.525 174.356 176.117 -0.393 0.000 1.126 173 I CA -0.956 60.187 61.300 -0.262 0.000 0.973 173 I CB 2.788 40.686 38.000 -0.170 0.000 1.252 173 I HN 0.456 nan 8.210 nan 0.000 0.463 174 Y N 2.389 122.314 120.300 -0.626 0.000 2.283 174 Y HA 0.170 4.720 4.550 0.000 0.000 0.329 174 Y C -0.731 174.965 175.900 -0.340 0.000 1.181 174 Y CA -0.650 57.115 58.100 -0.559 0.000 1.283 174 Y CB 1.002 38.910 38.460 -0.920 0.000 1.186 174 Y HN 0.525 nan 8.280 nan 0.000 0.436 175 E N 5.272 125.104 120.200 -0.613 0.000 1.856 175 E HA 0.377 4.727 4.350 0.001 0.000 0.263 175 E C 0.983 177.249 176.600 -0.556 0.000 1.137 175 E CA 0.578 56.717 56.400 -0.435 0.000 1.007 175 E CB 0.586 30.104 29.700 -0.302 0.000 1.117 175 E HN 0.905 nan 8.360 nan 0.000 0.438 176 A N 3.183 125.738 122.820 -0.441 0.000 1.985 176 A HA -0.319 4.001 4.320 0.001 0.000 0.223 176 A C 2.181 179.661 177.584 -0.174 0.000 1.189 176 A CA 2.253 54.159 52.037 -0.219 0.000 0.658 176 A CB -0.505 18.508 19.000 0.022 0.000 0.820 176 A HN 0.645 nan 8.150 nan 0.000 0.464 177 S N 0.075 115.683 115.700 -0.154 0.000 2.389 177 S HA -0.225 4.246 4.470 0.001 0.000 0.229 177 S C 2.174 176.703 174.600 -0.119 0.000 1.048 177 S CA 2.200 60.337 58.200 -0.106 0.000 1.117 177 S CB -0.591 62.550 63.200 -0.098 0.000 1.020 177 S HN 1.010 nan 8.310 nan 0.000 0.430 178 S N 0.240 115.838 115.700 -0.168 0.000 2.593 178 S HA 0.236 4.706 4.470 0.001 0.000 0.217 178 S C 0.488 174.980 174.600 -0.180 0.000 0.966 178 S CA 0.177 58.285 58.200 -0.152 0.000 0.914 178 S CB -0.299 62.813 63.200 -0.146 0.000 0.776 178 S HN 0.500 nan 8.310 nan 0.000 0.523 179 K N 1.002 121.237 120.400 -0.274 0.000 3.281 179 K HA -0.141 4.180 4.320 0.001 0.000 0.295 179 K C -0.186 176.243 176.600 -0.285 0.000 1.233 179 K CA 1.069 57.207 56.287 -0.249 0.000 0.866 179 K CB -2.757 29.712 32.500 -0.052 0.000 1.265 179 K HN 0.769 nan 8.250 nan 0.000 0.482 180 T N -0.901 113.402 114.554 -0.419 0.000 2.799 180 T HA 0.593 4.944 4.350 0.001 0.000 0.286 180 T C -0.221 174.299 174.700 -0.300 0.000 0.973 180 T CA -1.102 60.842 62.100 -0.259 0.000 1.035 180 T CB 1.800 70.561 68.868 -0.179 0.000 0.932 180 T HN 0.179 nan 8.240 nan 0.000 0.469 181 L N 2.803 124.015 121.223 -0.018 0.000 2.325 181 L HA 0.815 5.155 4.340 0.001 0.000 0.278 181 L C -0.081 176.790 176.870 0.001 0.000 1.023 181 L CA 0.101 55.003 54.840 0.102 0.000 0.811 181 L CB 2.145 44.352 42.059 0.246 0.000 1.249 181 L HN 1.047 nan 8.230 nan 0.000 0.431 182 T N 3.906 118.443 114.554 -0.027 0.000 3.483 182 T HA 0.775 5.126 4.350 0.001 0.000 0.329 182 T C -0.902 173.780 174.700 -0.029 0.000 1.014 182 T CA 0.007 62.086 62.100 -0.035 0.000 1.056 182 T CB 0.461 69.294 68.868 -0.058 0.000 1.090 182 T HN 0.985 nan 8.240 nan 0.000 0.460 183 A N 3.333 126.141 122.820 -0.020 0.000 2.264 183 A HA 0.917 5.237 4.320 0.001 0.000 0.304 183 A C 0.255 177.816 177.584 -0.039 0.000 1.100 183 A CA -0.567 51.460 52.037 -0.017 0.000 0.839 183 A CB 1.257 20.225 19.000 -0.054 0.000 1.121 183 A HN 1.098 nan 8.150 nan 0.000 0.496 184 S N -0.492 115.187 115.700 -0.035 0.000 2.537 184 S HA 0.652 5.122 4.470 0.001 0.000 0.270 184 S C -1.696 172.866 174.600 -0.063 0.000 1.142 184 S CA -0.493 57.677 58.200 -0.051 0.000 0.870 184 S CB 1.046 64.215 63.200 -0.052 0.000 1.112 184 S HN 1.234 nan 8.310 nan 0.000 0.466 185 L N 2.960 124.136 121.223 -0.079 0.000 2.464 185 L HA 0.771 5.111 4.340 0.001 0.000 0.266 185 L C -1.384 175.404 176.870 -0.137 0.000 0.965 185 L CA -0.049 54.711 54.840 -0.133 0.000 0.833 185 L CB 2.233 44.187 42.059 -0.175 0.000 1.296 185 L HN 0.719 nan 8.230 nan 0.000 0.405 186 T N 3.309 117.756 114.554 -0.178 0.000 2.881 186 T HA 0.401 4.752 4.350 0.001 0.000 0.291 186 T C -1.253 173.355 174.700 -0.154 0.000 0.990 186 T CA -0.176 61.859 62.100 -0.107 0.000 0.976 186 T CB 0.658 69.495 68.868 -0.051 0.000 0.970 186 T HN 0.276 nan 8.240 nan 0.000 0.438 187 Y N 4.456 124.774 120.300 0.031 0.000 2.504 187 Y HA 0.253 4.804 4.550 0.001 0.000 0.351 187 Y C -1.597 174.311 175.900 0.013 0.000 0.988 187 Y CA -2.092 56.022 58.100 0.023 0.000 1.239 187 Y CB 0.844 39.333 38.460 0.048 0.000 1.128 187 Y HN 0.534 nan 8.280 nan 0.000 0.525 188 P HA -0.264 nan 4.420 nan 0.000 0.216 188 P C 1.704 179.051 177.300 0.078 0.000 1.153 188 P CA 2.485 65.631 63.100 0.078 0.000 0.858 188 P CB 0.181 31.913 31.700 0.053 0.000 0.789 189 S N 0.798 116.553 115.700 0.091 0.000 2.393 189 S HA -0.275 4.196 4.470 0.001 0.000 0.235 189 S C 1.342 175.969 174.600 0.044 0.000 1.061 189 S CA 2.281 60.514 58.200 0.055 0.000 1.129 189 S CB -1.794 61.430 63.200 0.039 0.000 1.011 189 S HN 0.336 nan 8.310 nan 0.000 0.436 190 D N -0.879 119.556 120.400 0.058 0.000 2.479 190 D HA 0.205 4.845 4.640 0.001 0.000 0.218 190 D C -0.280 176.054 176.300 0.056 0.000 1.177 190 D CA -0.308 53.718 54.000 0.045 0.000 0.830 190 D CB -0.293 40.526 40.800 0.031 0.000 1.014 190 D HN 0.164 nan 8.370 nan 0.000 0.503 191 Q N 0.588 120.431 119.800 0.071 0.000 2.448 191 Q HA -0.148 4.193 4.340 0.001 0.000 0.356 191 Q C -0.683 175.359 176.000 0.069 0.000 1.430 191 Q CA 1.360 57.200 55.803 0.063 0.000 1.011 191 Q CB -2.293 26.468 28.738 0.038 0.000 1.203 191 Q HN 0.692 nan 8.270 nan 0.000 0.351 192 T N -1.909 112.709 114.554 0.106 0.000 2.861 192 T HA 0.804 5.155 4.350 0.001 0.000 0.287 192 T C -0.044 174.725 174.700 0.115 0.000 1.003 192 T CA -0.142 62.024 62.100 0.109 0.000 0.977 192 T CB 2.350 71.299 68.868 0.135 0.000 0.996 192 T HN 0.293 nan 8.240 nan 0.000 0.448 193 S N 2.360 118.107 115.700 0.078 0.000 2.564 193 S HA 0.849 5.319 4.470 0.001 0.000 0.274 193 S C -0.479 174.151 174.600 0.050 0.000 1.124 193 S CA -1.086 57.144 58.200 0.050 0.000 0.869 193 S CB 1.259 64.466 63.200 0.012 0.000 1.105 193 S HN 1.244 nan 8.310 nan 0.000 0.472 194 I N -1.099 119.492 120.570 0.036 0.000 3.108 194 I HA 0.962 5.132 4.170 0.001 0.000 0.312 194 I C -0.576 175.539 176.117 -0.003 0.000 1.095 194 I CA -0.899 60.422 61.300 0.035 0.000 1.000 194 I CB 2.221 40.266 38.000 0.076 0.000 1.229 194 I HN 0.964 nan 8.210 nan 0.000 0.454 195 S N 1.513 117.212 115.700 -0.002 0.000 2.661 195 S HA 0.854 5.324 4.470 0.001 0.000 0.268 195 S C -0.977 173.615 174.600 -0.013 0.000 1.162 195 S CA -0.312 57.875 58.200 -0.021 0.000 0.817 195 S CB 1.575 64.761 63.200 -0.023 0.000 1.141 195 S HN 1.679 nan 8.310 nan 0.000 0.477 196 V N -2.050 117.850 119.914 -0.023 0.000 2.891 196 V HA 0.892 5.012 4.120 0.001 0.000 0.304 196 V C -1.051 175.034 176.094 -0.015 0.000 1.171 196 V CA -0.533 61.761 62.300 -0.011 0.000 0.943 196 V CB 1.204 33.020 31.823 -0.013 0.000 1.037 196 V HN 1.104 nan 8.190 nan 0.000 0.427 197 T N 2.459 117.008 114.554 -0.009 0.000 2.881 197 T HA 0.797 5.147 4.350 0.001 0.000 0.290 197 T C -0.461 174.237 174.700 -0.003 0.000 1.000 197 T CA -0.619 61.472 62.100 -0.015 0.000 0.978 197 T CB 1.715 70.567 68.868 -0.027 0.000 0.997 197 T HN 0.959 nan 8.240 nan 0.000 0.443 198 S N 2.314 118.017 115.700 0.004 0.000 2.689 198 S HA 0.365 4.836 4.470 0.001 0.000 0.274 198 S C -0.353 174.261 174.600 0.023 0.000 1.176 198 S CA -0.794 57.415 58.200 0.015 0.000 1.014 198 S CB 0.974 64.192 63.200 0.029 0.000 1.071 198 S HN 0.902 nan 8.310 nan 0.000 0.478 199 I N 4.424 124.997 120.570 0.006 0.000 2.671 199 I HA 0.406 4.576 4.170 0.001 0.000 0.285 199 I C -0.498 175.643 176.117 0.040 0.000 1.148 199 I CA 0.257 61.560 61.300 0.006 0.000 1.386 199 I CB 0.113 38.102 38.000 -0.019 0.000 1.406 199 I HN 0.440 nan 8.210 nan 0.000 0.540 200 V N 7.509 127.480 119.914 0.095 0.000 2.524 200 V HA 0.360 4.480 4.120 0.001 0.000 0.297 200 V C -0.763 175.426 176.094 0.158 0.000 1.035 200 V CA -0.678 61.687 62.300 0.107 0.000 0.867 200 V CB 1.674 33.563 31.823 0.111 0.000 1.004 200 V HN 0.803 nan 8.190 nan 0.000 0.426 201 D N 5.656 126.100 120.400 0.073 0.000 2.374 201 D HA 0.209 4.850 4.640 0.001 0.000 0.240 201 D C 1.227 177.507 176.300 -0.035 0.000 1.229 201 D CA -0.011 54.016 54.000 0.046 0.000 0.895 201 D CB 1.322 42.107 40.800 -0.025 0.000 1.046 201 D HN 0.706 nan 8.370 nan 0.000 0.498 202 L N 3.613 124.808 121.223 -0.046 0.000 2.261 202 L HA -0.156 4.184 4.340 0.001 0.000 0.216 202 L C 2.470 179.150 176.870 -0.316 0.000 1.114 202 L CA 0.847 55.584 54.840 -0.172 0.000 0.777 202 L CB -0.226 41.672 42.059 -0.268 0.000 0.910 202 L HN 0.395 nan 8.230 nan 0.000 0.440 203 K N 0.278 120.392 120.400 -0.476 0.000 2.147 203 K HA -0.166 4.155 4.320 0.001 0.000 0.205 203 K C 1.623 177.744 176.600 -0.798 0.000 1.049 203 K CA 1.111 56.755 56.287 -1.072 0.000 0.936 203 K CB 0.188 32.193 32.500 -0.825 0.000 0.722 203 K HN 0.290 nan 8.250 nan 0.000 0.446 204 E N -0.076 119.897 120.200 -0.377 0.000 2.478 204 E HA -0.005 4.346 4.350 0.001 0.000 0.194 204 E C 1.579 178.118 176.600 -0.102 0.000 1.045 204 E CA 0.526 56.805 56.400 -0.202 0.000 0.868 204 E CB 0.382 30.011 29.700 -0.119 0.000 0.885 204 E HN 0.461 nan 8.360 nan 0.000 0.505 205 I N -0.465 120.048 120.570 -0.095 0.000 3.570 205 I HA 0.053 4.223 4.170 0.001 0.000 0.270 205 I C 0.730 176.882 176.117 0.058 0.000 1.162 205 I CA 0.088 61.387 61.300 -0.002 0.000 1.413 205 I CB 0.398 38.403 38.000 0.008 0.000 1.437 205 I HN -0.129 nan 8.210 nan 0.000 0.457 206 L N 3.137 124.395 121.223 0.059 0.000 2.343 206 L HA 0.417 4.757 4.340 0.001 0.000 0.275 206 L C -2.293 174.802 176.870 0.374 0.000 1.056 206 L CA -1.853 53.085 54.840 0.164 0.000 0.804 206 L CB 0.500 42.633 42.059 0.124 0.000 1.203 206 L HN -0.139 nan 8.230 nan 0.000 0.440 207 P HA 0.088 nan 4.420 nan 0.000 0.274 207 P C -0.044 177.462 177.300 0.343 0.000 1.246 207 P CA -0.348 62.975 63.100 0.373 0.000 0.795 207 P CB 0.914 32.747 31.700 0.222 0.000 1.006 208 E N 0.236 120.436 120.200 0.001 0.000 2.065 208 E HA -0.187 4.163 4.350 0.001 0.000 0.201 208 E C -0.131 176.420 176.600 -0.082 0.000 1.016 208 E CA 1.685 57.857 56.400 -0.379 0.000 0.818 208 E CB -0.172 29.295 29.700 -0.389 0.000 0.749 208 E HN 0.504 nan 8.360 nan 0.000 0.453 209 W N 1.098 122.436 121.300 0.063 0.000 2.294 209 W HA 0.339 4.999 4.660 -0.000 0.000 0.314 209 W C -0.223 176.320 176.519 0.039 0.000 1.044 209 W CA -0.718 56.668 57.345 0.069 0.000 1.284 209 W CB 0.946 30.403 29.460 -0.006 0.000 1.231 209 W HN -0.186 nan 8.180 nan 0.000 0.419 210 V N 0.517 120.544 119.914 0.189 0.000 3.166 210 V HA 0.843 4.963 4.120 0.001 0.000 0.317 210 V C 0.086 176.179 176.094 -0.002 0.000 1.136 210 V CA -1.218 61.124 62.300 0.070 0.000 1.035 210 V CB 1.332 33.158 31.823 0.005 0.000 1.110 210 V HN 0.424 nan 8.190 nan 0.000 0.450 211 S N 0.540 116.167 115.700 -0.123 0.000 2.638 211 S HA 0.876 5.346 4.470 0.001 0.000 0.298 211 S C -0.383 173.962 174.600 -0.425 0.000 1.111 211 S CA -0.173 57.896 58.200 -0.218 0.000 1.027 211 S CB 1.444 64.496 63.200 -0.247 0.000 1.064 211 S HN 2.127 nan 8.310 nan 0.000 0.525 212 V N -0.783 118.882 119.914 -0.415 0.000 2.531 212 V HA 0.992 5.113 4.120 0.001 0.000 0.301 212 V C 0.283 176.106 176.094 -0.451 0.000 1.034 212 V CA 0.137 62.098 62.300 -0.565 0.000 0.865 212 V CB 0.632 32.151 31.823 -0.507 0.000 0.995 212 V HN 1.423 nan 8.190 nan 0.000 0.424 213 G N 2.835 111.013 108.800 -1.036 0.000 2.570 213 G HA2 0.735 4.695 3.960 0.001 0.000 0.310 213 G HA3 0.735 4.695 3.960 0.001 0.000 0.310 213 G C -1.897 172.323 174.900 -1.133 0.000 1.266 213 G CA -0.675 43.859 45.100 -0.944 0.000 0.825 213 G HN 0.611 nan 8.290 nan 0.000 0.483 214 F N 0.128 119.865 119.950 -0.354 0.000 2.654 214 F HA 0.808 5.335 4.527 0.000 0.000 0.334 214 F C 0.456 176.258 175.800 0.003 0.000 1.078 214 F CA -0.410 57.465 58.000 -0.208 0.000 0.986 214 F CB 2.695 41.404 39.000 -0.484 0.000 1.362 214 F HN 0.666 nan 8.300 nan 0.000 0.498 215 S N -0.412 115.345 115.700 0.096 0.000 2.537 215 S HA 0.851 5.321 4.470 0.001 0.000 0.270 215 S C -1.066 173.513 174.600 -0.036 0.000 1.142 215 S CA -0.761 57.421 58.200 -0.030 0.000 0.870 215 S CB 1.600 64.658 63.200 -0.236 0.000 1.112 215 S HN 1.124 nan 8.310 nan 0.000 0.466 216 G N 0.244 109.046 108.800 0.003 0.000 2.662 216 G HA2 0.673 4.633 3.960 0.001 0.000 0.302 216 G HA3 0.673 4.633 3.960 0.001 0.000 0.302 216 G C -1.287 173.658 174.900 0.076 0.000 1.389 216 G CA -0.601 44.504 45.100 0.009 0.000 0.998 216 G HN 0.804 nan 8.290 nan 0.000 0.502 217 S N -0.468 115.271 115.700 0.065 0.000 2.595 217 S HA 0.911 5.382 4.470 0.001 0.000 0.281 217 S C -0.635 174.055 174.600 0.148 0.000 1.117 217 S CA -0.450 57.803 58.200 0.088 0.000 0.873 217 S CB 2.387 65.590 63.200 0.006 0.000 1.108 217 S HN 0.861 nan 8.310 nan 0.000 0.477 218 T N 1.227 115.869 114.554 0.147 0.000 2.769 218 T HA 0.571 4.922 4.350 0.001 0.000 0.306 218 T C -2.273 172.552 174.700 0.208 0.000 1.400 218 T CA -0.361 61.858 62.100 0.199 0.000 1.007 218 T CB 1.114 70.116 68.868 0.223 0.000 1.392 218 T HN 0.549 nan 8.240 nan 0.000 0.500 219 Y N 1.584 121.910 120.300 0.043 0.000 2.512 219 Y HA 0.680 5.230 4.550 0.001 0.000 0.348 219 Y C -0.071 175.844 175.900 0.026 0.000 0.990 219 Y CA -1.266 56.848 58.100 0.023 0.000 1.033 219 Y CB 1.322 39.784 38.460 0.004 0.000 1.259 219 Y HN 0.771 nan 8.280 nan 0.000 0.461 220 I N 5.295 125.486 120.570 -0.631 0.000 2.826 220 I HA 0.085 4.255 4.170 0.001 0.000 0.295 220 I C 1.048 176.929 176.117 -0.394 0.000 1.213 220 I CA 2.239 63.251 61.300 -0.480 0.000 1.436 220 I CB 0.121 37.824 38.000 -0.495 0.000 1.348 220 I HN 1.037 nan 8.210 nan 0.000 0.570 221 G N 6.480 115.174 108.800 -0.177 0.000 2.225 221 G HA2 -0.319 3.642 3.960 0.001 0.000 0.254 221 G HA3 -0.319 3.642 3.960 0.001 0.000 0.254 221 G C 0.665 175.544 174.900 -0.036 0.000 0.988 221 G CA 0.530 45.573 45.100 -0.096 0.000 0.625 221 G HN 0.714 nan 8.290 nan 0.000 0.527 222 R N -0.167 120.327 120.500 -0.011 0.000 2.569 222 R HA 0.299 4.639 4.340 0.001 0.000 0.422 222 R C 0.471 176.808 176.300 0.063 0.000 0.980 222 R CA -0.477 55.649 56.100 0.043 0.000 1.164 222 R CB 0.375 30.739 30.300 0.106 0.000 1.520 222 R HN 0.431 nan 8.270 nan 0.000 0.567 223 Q N 1.580 121.399 119.800 0.033 0.000 2.310 223 Q HA 0.247 4.587 4.340 0.001 0.000 0.315 223 Q C -0.376 175.655 176.000 0.052 0.000 1.081 223 Q CA 0.679 56.512 55.803 0.050 0.000 0.981 223 Q CB 0.784 29.530 28.738 0.013 0.000 1.184 223 Q HN 0.370 nan 8.270 nan 0.000 0.389 224 A N 1.766 124.627 122.820 0.068 0.000 2.574 224 A HA 0.590 4.911 4.320 0.001 0.000 0.297 224 A C -0.747 176.742 177.584 -0.158 0.000 1.062 224 A CA -0.761 51.261 52.037 -0.025 0.000 0.686 224 A CB 1.679 20.694 19.000 0.025 0.000 1.285 224 A HN 0.647 nan 8.150 nan 0.000 0.403 225 T N -0.503 113.898 114.554 -0.254 0.000 2.824 225 T HA 0.706 5.056 4.350 0.001 0.000 0.280 225 T C -0.688 173.727 174.700 -0.475 0.000 0.995 225 T CA -0.355 61.606 62.100 -0.231 0.000 1.009 225 T CB 0.698 69.496 68.868 -0.118 0.000 0.955 225 T HN 0.607 nan 8.240 nan 0.000 0.452 226 H N 1.331 120.362 119.070 -0.064 0.000 2.511 226 H HA 0.541 5.098 4.556 0.001 0.000 0.328 226 H C -0.131 175.077 175.328 -0.201 0.000 1.044 226 H CA -0.809 55.181 56.048 -0.097 0.000 1.212 226 H CB 1.145 30.908 29.762 0.001 0.000 1.428 226 H HN 0.754 nan 8.280 nan 0.000 0.483 227 E N 2.059 122.108 120.200 -0.251 0.000 2.293 227 E HA 0.468 4.818 4.350 0.001 0.000 0.270 227 E C -0.978 175.539 176.600 -0.138 0.000 0.879 227 E CA -1.286 54.952 56.400 -0.271 0.000 0.756 227 E CB 2.831 32.321 29.700 -0.349 0.000 1.208 227 E HN 0.319 nan 8.360 nan 0.000 0.428 228 V N 3.622 123.445 119.914 -0.152 0.000 2.472 228 V HA 0.271 4.391 4.120 0.001 0.000 0.290 228 V C 0.263 176.521 176.094 0.273 0.000 1.037 228 V CA -0.443 61.832 62.300 -0.042 0.000 0.908 228 V CB 0.961 32.431 31.823 -0.589 0.000 0.985 228 V HN 0.878 nan 8.190 nan 0.000 0.454 229 L N 4.289 125.741 121.223 0.382 0.000 2.168 229 L HA 0.294 4.635 4.340 0.001 0.000 0.203 229 L C 0.708 177.811 176.870 0.387 0.000 1.078 229 L CA 0.849 55.930 54.840 0.403 0.000 0.780 229 L CB -0.170 42.071 42.059 0.304 0.000 0.939 229 L HN 0.958 nan 8.230 nan 0.000 0.451 230 N N -2.746 116.193 118.700 0.398 0.000 2.732 230 N HA 0.338 5.079 4.740 0.001 0.000 0.259 230 N C -1.784 174.111 175.510 0.641 0.000 1.402 230 N CA -0.722 52.543 53.050 0.359 0.000 0.829 230 N CB 1.014 39.659 38.487 0.263 0.000 1.495 230 N HN -0.009 nan 8.380 nan 0.000 0.511 231 W N 1.359 122.951 121.300 0.486 0.000 3.097 231 W HA 0.425 5.087 4.660 0.002 0.000 0.325 231 W C -2.308 174.639 176.519 0.714 0.000 1.056 231 W CA -1.221 56.519 57.345 0.657 0.000 1.254 231 W CB 0.430 30.349 29.460 0.765 0.000 1.202 231 W HN 0.607 nan 8.180 nan 0.000 0.400 232 Y N 6.847 127.476 120.300 0.547 0.000 2.387 232 Y HA 0.734 5.284 4.550 0.000 0.000 0.330 232 Y C -1.749 174.163 175.900 0.020 0.000 1.133 232 Y CA -1.666 56.549 58.100 0.193 0.000 1.152 232 Y CB 1.218 39.761 38.460 0.138 0.000 1.215 232 Y HN 0.255 nan 8.280 nan 0.000 0.466 233 F N 4.673 123.855 119.950 -1.280 0.000 2.651 233 F HA 0.464 4.991 4.527 -0.000 0.000 0.329 233 F C -1.410 173.583 175.800 -1.346 0.000 1.186 233 F CA -0.214 56.998 58.000 -1.313 0.000 1.046 233 F CB 1.464 39.492 39.000 -1.620 0.000 1.296 233 F HN 0.611 nan 8.300 nan 0.000 0.497 234 T N 3.592 117.198 114.554 -1.581 0.000 2.903 234 T HA 0.831 5.181 4.350 0.001 0.000 0.299 234 T C -1.510 172.651 174.700 -0.899 0.000 1.093 234 T CA -0.164 61.339 62.100 -0.995 0.000 1.002 234 T CB 1.458 69.975 68.868 -0.585 0.000 1.127 234 T HN 0.974 nan 8.240 nan 0.000 0.488 235 S N 1.585 116.996 115.700 -0.481 0.000 2.537 235 S HA 0.768 5.238 4.470 0.001 0.000 0.271 235 S C -0.840 173.681 174.600 -0.131 0.000 1.148 235 S CA -0.798 57.245 58.200 -0.262 0.000 0.868 235 S CB 1.740 64.828 63.200 -0.186 0.000 1.115 235 S HN 0.958 nan 8.310 nan 0.000 0.461 236 T N 0.299 114.786 114.554 -0.112 0.000 2.942 236 T HA 0.595 4.946 4.350 0.001 0.000 0.327 236 T C -1.017 173.624 174.700 -0.098 0.000 1.360 236 T CA -0.522 61.550 62.100 -0.047 0.000 1.055 236 T CB 0.936 69.794 68.868 -0.018 0.000 1.261 236 T HN 0.469 nan 8.240 nan 0.000 0.485 237 F N 2.136 122.079 119.950 -0.010 0.000 2.664 237 F HA 0.420 4.948 4.527 0.001 0.000 0.296 237 F C 1.081 176.879 175.800 -0.004 0.000 1.125 237 F CA -0.019 57.973 58.000 -0.013 0.000 1.444 237 F CB 0.354 39.331 39.000 -0.039 0.000 1.114 237 F HN 0.438 nan 8.300 nan 0.000 0.576 238 I N 1.402 122.061 120.570 0.149 0.000 2.204 238 I HA 0.213 4.384 4.170 0.001 0.000 0.285 238 I C 0.842 176.983 176.117 0.041 0.000 1.112 238 I CA -0.091 61.264 61.300 0.091 0.000 1.502 238 I CB -1.873 36.169 38.000 0.069 0.000 1.499 238 I HN 0.309 nan 8.210 nan 0.000 0.661 239 N N 2.530 121.248 118.700 0.030 0.000 1.227 239 N HA -0.329 4.411 4.740 0.001 0.000 0.098 239 N C 0.858 176.351 175.510 -0.028 0.000 0.781 239 N CA 1.548 54.593 53.050 -0.008 0.000 0.828 239 N CB -1.612 36.871 38.487 -0.006 0.000 0.924 239 N HN 0.672 nan 8.380 nan 0.000 0.694 240 T N 0.000 114.532 114.554 -0.037 0.000 3.816 240 T HA 0.000 4.350 4.350 0.001 0.000 0.228 240 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 240 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658