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 1b6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQVCVLGNG QLGRMLRQAG EPLGIAVWPV GLDAEPAAVP FQQSVITAEI DATA SEQUENCE ERWPETALTR QLARHPAFVN RDVFPIIADR LTQKQLFDKL HLPTAPWQLL DATA SEQUENCE AERSEWPAVF DRLGELAIVK RRTXXXXXXG QWRLRANETE QLPAECYGEC DATA SEQUENCE IVEQGINFSG EVSLVGARGF DGSTVFYPLT HNLHQDGILR TSVAFPQANA DATA SEQUENCE QQQARAEEML SAIMQELGYV GVMAMECFVT PQGLLINELA PRVHNSGHWT DATA SEQUENCE QNGASISQFE LHLRAITDLP LPQPVVNNPS VMINLIGSDV NYDWLKLPLV DATA SEQUENCE HLHWYDKEVR PGRKVGHLNL TDSDTSRLTA TLEALIPLLP PEYASGVIWA DATA SEQUENCE QSKFG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 K N 3.235 123.658 120.400 0.037 0.000 2.237 2 K HA 0.445 4.765 4.320 -0.001 0.000 0.270 2 K C -0.655 175.983 176.600 0.063 0.000 1.015 2 K CA -0.451 55.862 56.287 0.043 0.000 0.949 2 K CB 1.228 33.747 32.500 0.032 0.000 0.976 2 K HN 0.616 nan 8.250 nan 0.000 0.472 3 Q N 0.828 120.678 119.800 0.082 0.000 2.359 3 Q HA 0.498 4.838 4.340 -0.001 0.000 0.274 3 Q C -1.477 174.591 176.000 0.114 0.000 1.074 3 Q CA -0.894 54.988 55.803 0.133 0.000 0.810 3 Q CB 2.799 31.651 28.738 0.189 0.000 1.342 3 Q HN 0.306 nan 8.270 nan 0.000 0.427 4 V N 0.836 120.834 119.914 0.139 0.000 2.888 4 V HA 0.478 4.598 4.120 -0.001 0.000 0.309 4 V C -0.900 175.270 176.094 0.127 0.000 1.114 4 V CA -0.764 61.587 62.300 0.085 0.000 0.940 4 V CB 2.076 33.927 31.823 0.046 0.000 1.021 4 V HN 0.897 nan 8.190 nan 0.000 0.426 5 C N 3.548 122.855 119.300 0.012 0.000 2.382 5 C HA 0.726 5.186 4.460 -0.001 0.000 0.327 5 C C 0.166 175.098 174.990 -0.097 0.000 1.250 5 C CA -0.730 58.284 59.018 -0.006 0.000 1.707 5 C CB 1.218 28.890 27.740 -0.112 0.000 2.272 5 C HN 0.628 nan 8.230 nan 0.000 0.506 6 V N 4.587 124.466 119.914 -0.059 0.000 2.334 6 V HA 0.246 4.365 4.120 -0.001 0.000 0.281 6 V C -0.053 175.951 176.094 -0.149 0.000 1.016 6 V CA -0.337 61.910 62.300 -0.088 0.000 0.832 6 V CB 1.181 32.987 31.823 -0.028 0.000 0.999 6 V HN 0.724 nan 8.190 nan 0.000 0.439 7 L N 5.850 126.919 121.223 -0.257 0.000 2.456 7 L HA 0.699 5.038 4.340 -0.001 0.000 0.277 7 L C 0.511 177.265 176.870 -0.194 0.000 1.124 7 L CA 1.258 55.914 54.840 -0.306 0.000 0.880 7 L CB -0.120 41.612 42.059 -0.545 0.000 1.192 7 L HN 0.929 nan 8.230 nan 0.000 0.463 8 G N 3.634 112.354 108.800 -0.132 0.000 2.931 8 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.675 8 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.675 8 G C -0.379 174.489 174.900 -0.053 0.000 1.339 8 G CA -0.308 44.750 45.100 -0.070 0.000 0.866 8 G HN 0.804 nan 8.290 nan 0.000 0.616 9 N N 0.599 119.275 118.700 -0.040 0.000 2.380 9 N HA 0.407 5.147 4.740 -0.001 0.000 0.255 9 N C 1.177 176.660 175.510 -0.045 0.000 1.158 9 N CA 0.217 53.245 53.050 -0.037 0.000 0.878 9 N CB 0.104 38.576 38.487 -0.024 0.000 1.138 9 N HN 0.833 nan 8.380 nan 0.000 0.509 10 G N -0.334 108.431 108.800 -0.058 0.000 2.671 10 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.275 10 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.275 10 G C 0.847 175.659 174.900 -0.148 0.000 1.368 10 G CA -0.184 44.862 45.100 -0.089 0.000 1.044 10 G HN 0.322 nan 8.290 nan 0.000 0.543 11 Q N -0.692 118.958 119.800 -0.251 0.000 2.226 11 Q HA -0.073 4.267 4.340 -0.001 0.000 0.204 11 Q C 2.202 177.996 176.000 -0.343 0.000 0.975 11 Q CA 1.143 56.686 55.803 -0.433 0.000 0.866 11 Q CB -0.382 27.728 28.738 -1.047 0.000 0.915 11 Q HN 0.532 nan 8.270 nan 0.000 0.440 12 L N 0.542 121.652 121.223 -0.188 0.000 2.109 12 L HA -0.007 4.333 4.340 -0.001 0.000 0.207 12 L C 2.589 179.429 176.870 -0.049 0.000 1.086 12 L CA 1.076 55.894 54.840 -0.037 0.000 0.760 12 L CB -0.832 41.270 42.059 0.071 0.000 0.910 12 L HN 0.351 nan 8.230 nan 0.000 0.437 13 G N 0.105 108.862 108.800 -0.072 0.000 2.408 13 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 13 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 13 G C 1.739 176.574 174.900 -0.110 0.000 1.150 13 G CA 0.676 45.738 45.100 -0.063 0.000 0.776 13 G HN 0.301 nan 8.290 nan 0.000 0.542 14 R N -0.204 120.206 120.500 -0.150 0.000 2.075 14 R HA 0.087 4.426 4.340 -0.001 0.000 0.232 14 R C 2.451 178.614 176.300 -0.228 0.000 1.126 14 R CA 1.357 57.361 56.100 -0.160 0.000 0.963 14 R CB -0.338 29.872 30.300 -0.150 0.000 0.858 14 R HN 0.336 nan 8.270 nan 0.000 0.435 15 M N 0.519 119.898 119.600 -0.367 0.000 2.296 15 M HA -0.110 4.369 4.480 -0.001 0.000 0.265 15 M C 2.167 178.100 176.300 -0.612 0.000 1.064 15 M CA 1.275 56.176 55.300 -0.665 0.000 1.109 15 M CB -0.060 31.821 32.600 -1.197 0.000 1.396 15 M HN 0.247 nan 8.290 nan 0.000 0.430 16 L N -0.425 120.630 121.223 -0.280 0.000 2.072 16 L HA -0.175 4.164 4.340 -0.001 0.000 0.205 16 L C 2.715 179.545 176.870 -0.066 0.000 1.079 16 L CA 1.156 55.985 54.840 -0.019 0.000 0.752 16 L CB -0.483 41.638 42.059 0.104 0.000 0.906 16 L HN 0.301 nan 8.230 nan 0.000 0.436 17 R N -0.019 120.410 120.500 -0.118 0.000 2.096 17 R HA -0.198 4.141 4.340 -0.001 0.000 0.235 17 R C 2.182 178.401 176.300 -0.135 0.000 1.127 17 R CA 1.500 57.515 56.100 -0.141 0.000 0.968 17 R CB -0.109 30.089 30.300 -0.170 0.000 0.861 17 R HN 0.411 nan 8.270 nan 0.000 0.440 18 Q N -0.436 119.276 119.800 -0.146 0.000 2.119 18 Q HA -0.085 4.254 4.340 -0.001 0.000 0.201 18 Q C 2.030 177.978 176.000 -0.088 0.000 0.972 18 Q CA 1.583 57.316 55.803 -0.118 0.000 0.847 18 Q CB 0.015 28.670 28.738 -0.138 0.000 0.903 18 Q HN 0.491 nan 8.270 nan 0.000 0.433 19 A N 0.295 123.061 122.820 -0.090 0.000 2.016 19 A HA 0.020 4.340 4.320 -0.001 0.000 0.217 19 A C 2.150 179.729 177.584 -0.008 0.000 1.162 19 A CA 1.168 53.192 52.037 -0.022 0.000 0.662 19 A CB -0.668 18.361 19.000 0.049 0.000 0.812 19 A HN 0.453 nan 8.150 nan 0.000 0.450 20 G N -0.292 108.491 108.800 -0.028 0.000 2.404 20 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.215 20 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.215 20 G C 1.407 176.281 174.900 -0.043 0.000 1.174 20 G CA 1.003 46.084 45.100 -0.031 0.000 0.780 20 G HN 0.605 nan 8.290 nan 0.000 0.537 21 E N 0.834 120.994 120.200 -0.066 0.000 2.068 21 E HA -0.186 4.164 4.350 -0.001 0.000 0.207 21 E C -0.093 176.486 176.600 -0.036 0.000 1.032 21 E CA 1.696 58.057 56.400 -0.065 0.000 0.839 21 E CB -0.477 29.176 29.700 -0.078 0.000 0.758 21 E HN 0.342 nan 8.360 nan 0.000 0.457 22 P HA -0.087 nan 4.420 nan 0.000 0.230 22 P C 0.787 178.084 177.300 -0.004 0.000 1.158 22 P CA 0.702 63.796 63.100 -0.009 0.000 0.769 22 P CB 0.102 31.802 31.700 -0.000 0.000 0.807 23 L N -1.776 119.444 121.223 -0.005 0.000 2.607 23 L HA 0.374 4.714 4.340 -0.001 0.000 0.228 23 L C 1.508 178.377 176.870 -0.002 0.000 1.123 23 L CA 0.722 55.563 54.840 0.001 0.000 0.890 23 L CB -1.208 40.854 42.059 0.005 0.000 1.103 23 L HN 0.117 nan 8.230 nan 0.000 0.468 24 G N 0.313 109.107 108.800 -0.009 0.000 2.147 24 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.244 24 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.244 24 G C 0.312 175.208 174.900 -0.007 0.000 1.005 24 G CA 0.217 45.312 45.100 -0.008 0.000 0.713 24 G HN 0.286 nan 8.290 nan 0.000 0.515 25 I N 1.078 121.638 120.570 -0.017 0.000 2.355 25 I HA 0.583 4.753 4.170 -0.001 0.000 0.288 25 I C 0.670 176.753 176.117 -0.057 0.000 0.999 25 I CA -0.681 60.609 61.300 -0.016 0.000 1.163 25 I CB 1.768 39.763 38.000 -0.008 0.000 1.316 25 I HN 0.257 nan 8.210 nan 0.000 0.454 26 A N 7.023 129.809 122.820 -0.057 0.000 2.320 26 A HA 0.662 4.981 4.320 -0.001 0.000 0.287 26 A C -0.399 177.045 177.584 -0.233 0.000 1.181 26 A CA -0.326 51.602 52.037 -0.182 0.000 0.831 26 A CB 0.579 19.514 19.000 -0.110 0.000 1.102 26 A HN 0.480 nan 8.150 nan 0.000 0.513 27 V N 2.411 122.086 119.914 -0.399 0.000 2.448 27 V HA 0.379 4.499 4.120 -0.001 0.000 0.295 27 V C -1.164 174.645 176.094 -0.474 0.000 1.025 27 V CA -0.305 61.828 62.300 -0.277 0.000 0.859 27 V CB 1.207 32.938 31.823 -0.154 0.000 0.988 27 V HN 0.928 nan 8.190 nan 0.000 0.431 28 W N 6.240 127.508 121.300 -0.055 0.000 2.394 28 W HA 0.484 5.143 4.660 -0.001 0.000 0.312 28 W C -2.497 173.973 176.519 -0.081 0.000 0.981 28 W CA -2.304 55.003 57.345 -0.064 0.000 1.519 28 W CB 1.042 30.460 29.460 -0.071 0.000 1.304 28 W HN 0.323 nan 8.180 nan 0.000 0.412 29 P HA 0.070 nan 4.420 nan 0.000 0.271 29 P C -0.447 176.874 177.300 0.035 0.000 1.220 29 P CA 0.196 63.306 63.100 0.018 0.000 0.768 29 P CB 1.511 33.197 31.700 -0.024 0.000 0.848 30 V N 3.635 123.539 119.914 -0.017 0.000 2.680 30 V HA 0.699 4.819 4.120 -0.001 0.000 0.309 30 V C 0.536 176.595 176.094 -0.058 0.000 1.052 30 V CA -0.464 61.816 62.300 -0.034 0.000 0.908 30 V CB 2.154 33.933 31.823 -0.074 0.000 1.001 30 V HN 0.703 nan 8.190 nan 0.000 0.431 31 G N 3.359 112.134 108.800 -0.041 0.000 2.528 31 G HA2 0.449 4.409 3.960 -0.001 0.000 0.289 31 G HA3 0.449 4.409 3.960 -0.001 0.000 0.289 31 G C 0.671 175.540 174.900 -0.053 0.000 1.192 31 G CA -0.556 44.521 45.100 -0.039 0.000 0.921 31 G HN 0.746 nan 8.290 nan 0.000 0.512 32 L N 0.133 121.334 121.223 -0.037 0.000 2.109 32 L HA -0.030 4.310 4.340 -0.001 0.000 0.207 32 L C 2.756 179.614 176.870 -0.018 0.000 1.086 32 L CA 1.382 56.203 54.840 -0.032 0.000 0.760 32 L CB -0.363 41.700 42.059 0.008 0.000 0.910 32 L HN 0.738 nan 8.230 nan 0.000 0.437 33 D N 1.411 121.806 120.400 -0.008 0.000 2.116 33 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 33 D C 1.189 177.481 176.300 -0.012 0.000 0.998 33 D CA 0.924 54.922 54.000 -0.003 0.000 0.836 33 D CB -0.448 40.352 40.800 0.001 0.000 0.951 33 D HN 0.233 nan 8.370 nan 0.000 0.449 34 A N 1.164 123.971 122.820 -0.022 0.000 2.653 34 A HA -0.050 4.270 4.320 -0.001 0.000 0.227 34 A C -0.052 177.512 177.584 -0.035 0.000 1.066 34 A CA 0.414 52.433 52.037 -0.030 0.000 0.771 34 A CB -0.164 18.811 19.000 -0.041 0.000 0.980 34 A HN 0.338 nan 8.150 nan 0.000 0.507 35 E N 2.625 122.804 120.200 -0.036 0.000 2.216 35 E HA 0.410 4.760 4.350 -0.001 0.000 0.279 35 E C -2.167 174.401 176.600 -0.054 0.000 0.997 35 E CA -1.815 54.563 56.400 -0.037 0.000 0.817 35 E CB 0.287 29.969 29.700 -0.030 0.000 1.096 35 E HN 0.367 nan 8.360 nan 0.000 0.393 36 P HA -0.180 nan 4.420 nan 0.000 0.234 36 P C 0.400 177.657 177.300 -0.071 0.000 1.162 36 P CA 0.948 64.012 63.100 -0.060 0.000 0.759 36 P CB 0.177 31.854 31.700 -0.038 0.000 0.813 37 A N -0.310 122.469 122.820 -0.068 0.000 2.044 37 A HA 0.336 4.655 4.320 -0.001 0.000 0.213 37 A C 2.217 179.739 177.584 -0.104 0.000 1.169 37 A CA 0.880 52.872 52.037 -0.075 0.000 0.724 37 A CB -0.874 18.093 19.000 -0.055 0.000 0.840 37 A HN 0.179 nan 8.150 nan 0.000 0.463 38 A N -0.003 122.756 122.820 -0.102 0.000 2.014 38 A HA 0.296 4.616 4.320 -0.001 0.000 0.218 38 A C 1.028 178.488 177.584 -0.207 0.000 1.163 38 A CA 1.323 53.287 52.037 -0.123 0.000 0.652 38 A CB -0.778 18.175 19.000 -0.079 0.000 0.808 38 A HN 0.796 nan 8.150 nan 0.000 0.449 39 V N -3.629 116.156 119.914 -0.215 0.000 2.581 39 V HA 0.455 4.574 4.120 -0.001 0.000 0.303 39 V C -2.651 173.241 176.094 -0.337 0.000 1.041 39 V CA -2.341 59.764 62.300 -0.324 0.000 0.907 39 V CB 1.306 32.995 31.823 -0.224 0.000 0.994 39 V HN 0.061 nan 8.190 nan 0.000 0.442 40 P HA 0.169 nan 4.420 nan 0.000 0.261 40 P C 1.201 178.382 177.300 -0.199 0.000 1.650 40 P CA 0.494 63.380 63.100 -0.357 0.000 0.846 40 P CB -0.697 30.715 31.700 -0.480 0.000 1.758 41 F N 0.822 120.673 119.950 -0.166 0.000 2.087 41 F HA -0.343 4.183 4.527 -0.001 0.000 0.299 41 F C 2.297 178.141 175.800 0.074 0.000 1.100 41 F CA 2.294 60.229 58.000 -0.108 0.000 1.226 41 F CB -2.024 36.908 39.000 -0.113 0.000 0.983 41 F HN 0.182 nan 8.300 nan 0.000 0.479 42 Q N 0.118 119.946 119.800 0.046 0.000 2.217 42 Q HA -0.214 4.125 4.340 -0.001 0.000 0.209 42 Q C 1.113 177.155 176.000 0.069 0.000 0.988 42 Q CA 1.949 57.788 55.803 0.061 0.000 0.878 42 Q CB -0.541 28.192 28.738 -0.008 0.000 0.909 42 Q HN 0.901 nan 8.270 nan 0.000 0.424 43 Q N -0.274 119.549 119.800 0.037 0.000 2.155 43 Q HA 0.354 4.694 4.340 -0.001 0.000 0.273 43 Q C -0.748 175.287 176.000 0.058 0.000 0.857 43 Q CA -0.237 55.590 55.803 0.040 0.000 1.116 43 Q CB 0.945 29.690 28.738 0.011 0.000 1.209 43 Q HN 0.174 nan 8.270 nan 0.000 0.460 44 S N -1.749 113.999 115.700 0.081 0.000 2.697 44 S HA 0.753 5.223 4.470 -0.001 0.000 0.289 44 S C -0.403 174.230 174.600 0.054 0.000 1.149 44 S CA -0.954 57.282 58.200 0.060 0.000 0.850 44 S CB 1.187 64.414 63.200 0.045 0.000 1.151 44 S HN 0.020 nan 8.310 nan 0.000 0.491 45 V N 1.192 121.126 119.914 0.032 0.000 2.686 45 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 45 V C -0.387 175.637 176.094 -0.117 0.000 1.057 45 V CA -0.413 61.899 62.300 0.020 0.000 1.012 45 V CB 0.917 32.774 31.823 0.057 0.000 1.006 45 V HN 0.722 nan 8.190 nan 0.000 0.477 46 I N 3.451 123.890 120.570 -0.218 0.000 2.474 46 I HA 0.537 4.707 4.170 -0.001 0.000 0.294 46 I C 0.113 176.056 176.117 -0.290 0.000 1.005 46 I CA 0.073 61.111 61.300 -0.436 0.000 1.113 46 I CB 2.157 39.628 38.000 -0.881 0.000 1.289 46 I HN 0.654 nan 8.210 nan 0.000 0.436 47 T N 3.783 118.190 114.554 -0.245 0.000 2.716 47 T HA 0.900 5.250 4.350 -0.001 0.000 0.286 47 T C -1.752 172.926 174.700 -0.037 0.000 1.052 47 T CA -0.564 61.572 62.100 0.061 0.000 1.024 47 T CB 1.839 70.867 68.868 0.267 0.000 1.349 47 T HN 0.703 nan 8.240 nan 0.000 0.525 48 A N 0.746 123.659 122.820 0.155 0.000 2.520 48 A HA 0.640 4.959 4.320 -0.001 0.000 0.298 48 A C 0.056 177.695 177.584 0.093 0.000 1.051 48 A CA -0.367 51.666 52.037 -0.007 0.000 0.690 48 A CB 1.329 20.202 19.000 -0.211 0.000 1.281 48 A HN 0.934 nan 8.150 nan 0.000 0.402 49 E N 1.383 121.601 120.200 0.030 0.000 2.481 49 E HA 0.272 4.622 4.350 -0.001 0.000 0.198 49 E C 0.283 176.934 176.600 0.086 0.000 1.027 49 E CA 0.016 56.451 56.400 0.059 0.000 0.900 49 E CB -0.174 29.539 29.700 0.021 0.000 0.993 49 E HN 0.695 nan 8.360 nan 0.000 0.482 50 I N -1.772 118.857 120.570 0.099 0.000 2.740 50 I HA 0.373 4.542 4.170 -0.001 0.000 0.303 50 I C 0.447 176.714 176.117 0.251 0.000 1.044 50 I CA -1.126 60.272 61.300 0.163 0.000 1.064 50 I CB 2.223 40.327 38.000 0.174 0.000 1.249 50 I HN -0.155 nan 8.210 nan 0.000 0.433 51 E N 3.438 123.780 120.200 0.236 0.000 2.250 51 E HA 0.077 4.427 4.350 -0.001 0.000 0.192 51 E C -0.017 176.573 176.600 -0.017 0.000 0.986 51 E CA 0.217 56.771 56.400 0.257 0.000 0.849 51 E CB 0.219 30.039 29.700 0.200 0.000 0.797 51 E HN 0.694 nan 8.360 nan 0.000 0.482 52 R N 0.285 120.754 120.500 -0.051 0.000 2.604 52 R HA 0.515 4.854 4.340 -0.001 0.000 0.270 52 R C -1.904 174.376 176.300 -0.033 0.000 1.052 52 R CA -1.039 54.828 56.100 -0.389 0.000 0.902 52 R CB 0.877 30.989 30.300 -0.313 0.000 1.233 52 R HN 0.041 nan 8.270 nan 0.000 0.455 53 W N 0.722 122.006 121.300 -0.026 0.000 3.083 53 W HA 0.716 5.376 4.660 -0.001 0.000 0.333 53 W C -2.584 173.933 176.519 -0.003 0.000 1.217 53 W CA -2.054 55.282 57.345 -0.016 0.000 1.170 53 W CB -0.294 29.153 29.460 -0.021 0.000 1.437 53 W HN 0.450 nan 8.180 nan 0.000 0.557 54 P HA 0.201 nan 4.420 nan 0.000 0.277 54 P C -1.015 176.408 177.300 0.204 0.000 1.271 54 P CA -0.485 62.701 63.100 0.143 0.000 0.795 54 P CB 0.928 32.689 31.700 0.102 0.000 1.101 55 E N 0.082 120.361 120.200 0.131 0.000 2.229 55 E HA 0.337 4.686 4.350 -0.001 0.000 0.283 55 E C -0.495 176.165 176.600 0.099 0.000 1.030 55 E CA -0.053 56.426 56.400 0.132 0.000 0.836 55 E CB 0.607 30.360 29.700 0.089 0.000 1.068 55 E HN 0.623 nan 8.360 nan 0.000 0.401 56 T N -0.190 114.421 114.554 0.095 0.000 2.754 56 T HA 0.502 4.851 4.350 -0.001 0.000 0.296 56 T C 0.971 175.696 174.700 0.041 0.000 1.205 56 T CA -0.119 62.015 62.100 0.056 0.000 1.009 56 T CB 1.036 69.928 68.868 0.041 0.000 1.368 56 T HN 0.267 nan 8.240 nan 0.000 0.509 57 A N 0.244 123.078 122.820 0.023 0.000 1.892 57 A HA 0.016 4.336 4.320 -0.001 0.000 0.218 57 A C 2.084 179.672 177.584 0.006 0.000 1.188 57 A CA 2.107 54.152 52.037 0.013 0.000 0.631 57 A CB -1.203 17.798 19.000 0.001 0.000 0.822 57 A HN 0.825 nan 8.150 nan 0.000 0.447 58 L N 0.133 121.349 121.223 -0.011 0.000 1.913 58 L HA -0.135 4.205 4.340 -0.001 0.000 0.217 58 L C 2.884 179.737 176.870 -0.028 0.000 1.086 58 L CA 3.265 58.081 54.840 -0.040 0.000 0.772 58 L CB -1.518 40.499 42.059 -0.071 0.000 0.887 58 L HN 0.601 nan 8.230 nan 0.000 0.432 59 T N -1.947 112.588 114.554 -0.033 0.000 2.836 59 T HA -0.322 4.027 4.350 -0.001 0.000 0.268 59 T C 2.051 176.820 174.700 0.115 0.000 1.080 59 T CA 1.916 64.022 62.100 0.010 0.000 1.128 59 T CB -0.483 68.441 68.868 0.095 0.000 0.839 59 T HN 0.405 nan 8.240 nan 0.000 0.507 60 R N 0.177 120.729 120.500 0.088 0.000 2.061 60 R HA -0.001 4.338 4.340 -0.001 0.000 0.230 60 R C 2.918 179.274 176.300 0.093 0.000 1.140 60 R CA 1.800 57.957 56.100 0.094 0.000 0.940 60 R CB -0.340 29.999 30.300 0.064 0.000 0.839 60 R HN 0.445 nan 8.270 nan 0.000 0.429 61 Q N -0.074 119.765 119.800 0.066 0.000 2.170 61 Q HA -0.131 4.208 4.340 -0.001 0.000 0.203 61 Q C 1.780 177.850 176.000 0.116 0.000 0.976 61 Q CA 1.144 56.990 55.803 0.071 0.000 0.858 61 Q CB 0.084 28.845 28.738 0.039 0.000 0.907 61 Q HN 0.154 nan 8.270 nan 0.000 0.433 62 L N -0.460 120.829 121.223 0.109 0.000 2.141 62 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 62 L C 2.023 179.109 176.870 0.360 0.000 1.094 62 L CA 1.751 56.694 54.840 0.172 0.000 0.763 62 L CB -1.115 40.952 42.059 0.013 0.000 0.908 62 L HN 0.180 nan 8.230 nan 0.000 0.437 63 A N -1.358 121.633 122.820 0.284 0.000 2.216 63 A HA -0.126 4.194 4.320 -0.001 0.000 0.214 63 A C 2.433 180.136 177.584 0.199 0.000 1.160 63 A CA 0.982 53.173 52.037 0.257 0.000 0.725 63 A CB -0.467 18.661 19.000 0.214 0.000 0.784 63 A HN 0.341 nan 8.150 nan 0.000 0.472 64 R N -1.591 119.023 120.500 0.190 0.000 2.282 64 R HA 0.084 4.424 4.340 -0.001 0.000 0.195 64 R C 0.433 176.820 176.300 0.146 0.000 0.909 64 R CA -0.201 55.978 56.100 0.133 0.000 1.039 64 R CB -0.027 30.331 30.300 0.096 0.000 1.015 64 R HN 0.621 nan 8.270 nan 0.000 0.513 65 H N 1.913 121.060 119.070 0.129 0.000 3.034 65 H HA -0.009 4.547 4.556 -0.001 0.000 0.324 65 H C -1.628 173.779 175.328 0.132 0.000 1.015 65 H CA -0.747 55.371 56.048 0.115 0.000 1.429 65 H CB 1.494 31.319 29.762 0.106 0.000 1.429 65 H HN 0.028 nan 8.280 nan 0.000 0.585 66 P HA 0.057 nan 4.420 nan 0.000 0.236 66 P C -0.081 177.307 177.300 0.147 0.000 1.177 66 P CA 0.582 63.672 63.100 -0.018 0.000 0.773 66 P CB 0.599 32.211 31.700 -0.147 0.000 0.878 67 A N -0.429 122.668 122.820 0.461 0.000 2.795 67 A HA 0.325 4.644 4.320 -0.001 0.000 0.282 67 A C -0.689 177.169 177.584 0.458 0.000 0.964 67 A CA -0.358 51.954 52.037 0.458 0.000 1.045 67 A CB -0.613 18.576 19.000 0.316 0.000 1.174 67 A HN -0.005 nan 8.150 nan 0.000 0.493 68 F N 2.044 122.154 119.950 0.268 0.000 2.334 68 F HA 0.434 4.961 4.527 -0.000 0.000 0.365 68 F C -0.008 175.896 175.800 0.173 0.000 1.124 68 F CA -1.429 56.655 58.000 0.139 0.000 1.166 68 F CB 0.657 39.739 39.000 0.136 0.000 1.355 68 F HN 0.001 nan 8.300 nan 0.000 0.532 69 V N 7.659 127.928 119.914 0.591 0.000 2.485 69 V HA 0.040 4.159 4.120 -0.001 0.000 0.287 69 V C 0.548 176.818 176.094 0.294 0.000 1.022 69 V CA -0.055 62.449 62.300 0.339 0.000 1.067 69 V CB -0.020 31.911 31.823 0.179 0.000 0.967 69 V HN 0.827 nan 8.190 nan 0.000 0.479 70 N N 2.807 121.559 118.700 0.087 0.000 2.782 70 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 70 N C 1.485 177.000 175.510 0.009 0.000 1.101 70 N CA 1.145 54.167 53.050 -0.046 0.000 0.764 70 N CB -0.930 37.401 38.487 -0.261 0.000 1.122 70 N HN 0.777 nan 8.380 nan 0.000 0.561 71 R N 0.889 121.398 120.500 0.015 0.000 2.159 71 R HA -0.199 4.141 4.340 -0.001 0.000 0.249 71 R C 0.854 177.196 176.300 0.071 0.000 1.136 71 R CA 2.337 58.342 56.100 -0.158 0.000 0.951 71 R CB -0.100 30.045 30.300 -0.258 0.000 0.876 71 R HN 0.302 nan 8.270 nan 0.000 0.440 72 D N -0.583 119.828 120.400 0.018 0.000 2.317 72 D HA -0.067 4.573 4.640 -0.001 0.000 0.211 72 D C 1.816 178.106 176.300 -0.015 0.000 0.966 72 D CA 0.628 54.634 54.000 0.011 0.000 0.876 72 D CB 0.190 40.992 40.800 0.004 0.000 0.927 72 D HN 0.152 nan 8.370 nan 0.000 0.519 73 V N 0.882 120.748 119.914 -0.079 0.000 2.379 73 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 73 V C 2.053 178.047 176.094 -0.166 0.000 1.044 73 V CA 1.064 63.276 62.300 -0.147 0.000 1.036 73 V CB -0.621 31.089 31.823 -0.189 0.000 0.664 73 V HN 0.011 nan 8.190 nan 0.000 0.453 74 F N 0.518 120.473 119.950 0.008 0.000 2.045 74 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 74 F C 0.257 175.988 175.800 -0.116 0.000 1.114 74 F CA 2.513 60.494 58.000 -0.031 0.000 1.207 74 F CB -2.471 36.510 39.000 -0.033 0.000 0.964 74 F HN 0.287 nan 8.300 nan 0.000 0.486 75 P HA -0.168 nan 4.420 nan 0.000 0.216 75 P C 1.926 179.181 177.300 -0.074 0.000 1.150 75 P CA 1.682 64.742 63.100 -0.067 0.000 0.837 75 P CB -0.183 31.469 31.700 -0.080 0.000 0.786 76 I N -0.978 119.547 120.570 -0.074 0.000 2.286 76 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 76 I C 2.214 178.252 176.117 -0.131 0.000 1.115 76 I CA 1.235 62.473 61.300 -0.102 0.000 1.392 76 I CB -0.403 37.536 38.000 -0.100 0.000 1.065 76 I HN -0.131 nan 8.210 nan 0.000 0.418 77 I N 0.336 120.841 120.570 -0.108 0.000 2.703 77 I HA -0.072 4.097 4.170 -0.001 0.000 0.259 77 I C 2.782 178.848 176.117 -0.086 0.000 1.151 77 I CA 0.979 62.212 61.300 -0.112 0.000 1.470 77 I CB -1.229 36.718 38.000 -0.087 0.000 1.112 77 I HN 0.121 nan 8.210 nan 0.000 0.437 78 A N 0.272 123.058 122.820 -0.056 0.000 1.940 78 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 78 A C 1.207 178.742 177.584 -0.082 0.000 1.176 78 A CA 1.413 53.416 52.037 -0.057 0.000 0.631 78 A CB -0.493 18.460 19.000 -0.078 0.000 0.814 78 A HN 0.377 nan 8.150 nan 0.000 0.446 79 D N -1.157 119.180 120.400 -0.104 0.000 2.313 79 D HA 0.248 4.887 4.640 -0.001 0.000 0.239 79 D C 1.087 177.289 176.300 -0.163 0.000 1.142 79 D CA -0.463 53.469 54.000 -0.113 0.000 0.847 79 D CB 0.652 41.391 40.800 -0.101 0.000 1.082 79 D HN -0.061 nan 8.370 nan 0.000 0.480 80 R N 3.054 123.458 120.500 -0.160 0.000 2.117 80 R HA -0.153 4.186 4.340 -0.001 0.000 0.243 80 R C 1.765 177.859 176.300 -0.343 0.000 1.143 80 R CA 0.647 56.608 56.100 -0.232 0.000 0.968 80 R CB -0.842 29.355 30.300 -0.171 0.000 0.863 80 R HN 0.522 nan 8.270 nan 0.000 0.444 81 L N 0.669 121.746 121.223 -0.244 0.000 1.955 81 L HA -0.206 4.134 4.340 -0.001 0.000 0.213 81 L C 2.211 178.904 176.870 -0.294 0.000 1.072 81 L CA 2.799 57.496 54.840 -0.238 0.000 0.755 81 L CB -1.311 40.709 42.059 -0.064 0.000 0.888 81 L HN 0.376 nan 8.230 nan 0.000 0.432 82 T N -2.902 111.523 114.554 -0.215 0.000 2.833 82 T HA -0.267 4.082 4.350 -0.001 0.000 0.269 82 T C 1.793 176.294 174.700 -0.331 0.000 1.054 82 T CA 1.509 63.485 62.100 -0.207 0.000 1.135 82 T CB -0.576 68.204 68.868 -0.148 0.000 0.869 82 T HN 0.596 nan 8.240 nan 0.000 0.466 83 Q N 0.820 120.368 119.800 -0.420 0.000 2.016 83 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 83 Q C 2.313 177.657 176.000 -1.093 0.000 0.978 83 Q CA 1.099 56.529 55.803 -0.621 0.000 0.833 83 Q CB -0.056 28.387 28.738 -0.493 0.000 0.895 83 Q HN 0.202 nan 8.270 nan 0.000 0.427 84 K N 0.598 120.379 120.400 -1.032 0.000 2.063 84 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 84 K C 2.042 178.204 176.600 -0.731 0.000 1.048 84 K CA 1.664 57.239 56.287 -1.186 0.000 0.928 84 K CB -0.275 31.228 32.500 -1.661 0.000 0.713 84 K HN 0.459 nan 8.250 nan 0.000 0.442 85 Q N 0.159 119.685 119.800 -0.456 0.000 2.226 85 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 85 Q C 2.042 177.973 176.000 -0.114 0.000 0.975 85 Q CA 0.838 56.593 55.803 -0.080 0.000 0.866 85 Q CB -0.146 28.588 28.738 -0.006 0.000 0.915 85 Q HN 0.141 nan 8.270 nan 0.000 0.440 86 L N -0.266 120.794 121.223 -0.272 0.000 2.093 86 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 86 L C 1.714 178.606 176.870 0.037 0.000 1.085 86 L CA 1.524 56.279 54.840 -0.141 0.000 0.755 86 L CB -0.284 41.652 42.059 -0.206 0.000 0.904 86 L HN 0.030 nan 8.230 nan 0.000 0.435 87 F N 0.188 120.097 119.950 -0.069 0.000 2.146 87 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 87 F C 2.322 178.108 175.800 -0.024 0.000 1.096 87 F CA 0.999 58.967 58.000 -0.053 0.000 1.275 87 F CB -1.395 37.559 39.000 -0.077 0.000 1.008 87 F HN 0.185 nan 8.300 nan 0.000 0.480 88 D N 0.221 120.729 120.400 0.180 0.000 2.097 88 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 88 D C 2.270 178.553 176.300 -0.029 0.000 0.989 88 D CA 1.321 55.369 54.000 0.080 0.000 0.827 88 D CB -0.346 40.552 40.800 0.164 0.000 0.966 88 D HN 0.204 nan 8.370 nan 0.000 0.456 89 K N 0.048 120.474 120.400 0.043 0.000 2.103 89 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 89 K C 1.304 178.016 176.600 0.188 0.000 1.048 89 K CA 0.877 57.213 56.287 0.080 0.000 0.930 89 K CB -0.022 32.517 32.500 0.065 0.000 0.716 89 K HN 0.047 nan 8.250 nan 0.000 0.444 90 L N 1.035 122.361 121.223 0.173 0.000 2.591 90 L HA 0.072 4.412 4.340 -0.001 0.000 0.228 90 L C -0.065 176.982 176.870 0.294 0.000 1.133 90 L CA 0.940 55.904 54.840 0.207 0.000 0.880 90 L CB -0.750 41.391 42.059 0.136 0.000 1.033 90 L HN 0.304 nan 8.230 nan 0.000 0.450 91 H N -1.234 117.878 119.070 0.070 0.000 2.826 91 H HA -0.144 4.412 4.556 0.001 0.000 0.306 91 H C -0.013 175.340 175.328 0.042 0.000 1.235 91 H CA 0.078 56.160 56.048 0.057 0.000 1.150 91 H CB -1.697 28.086 29.762 0.036 0.000 1.409 91 H HN 0.196 nan 8.280 nan 0.000 0.420 92 L N 1.442 122.723 121.223 0.097 0.000 2.325 92 L HA 0.398 4.738 4.340 -0.001 0.000 0.279 92 L C -1.734 175.133 176.870 -0.004 0.000 1.054 92 L CA -1.949 52.902 54.840 0.018 0.000 0.804 92 L CB 0.808 42.829 42.059 -0.062 0.000 1.200 92 L HN -0.116 nan 8.230 nan 0.000 0.436 93 P HA 0.166 nan 4.420 nan 0.000 0.268 93 P C -0.497 176.772 177.300 -0.052 0.000 1.204 93 P CA 0.002 63.094 63.100 -0.012 0.000 0.768 93 P CB 1.147 32.840 31.700 -0.010 0.000 0.842 94 T N 0.834 115.408 114.554 0.034 0.000 2.769 94 T HA 0.615 4.965 4.350 -0.001 0.000 0.306 94 T C -1.431 173.358 174.700 0.148 0.000 1.400 94 T CA -0.592 61.544 62.100 0.060 0.000 1.007 94 T CB 0.756 69.694 68.868 0.117 0.000 1.392 94 T HN 0.296 nan 8.240 nan 0.000 0.500 95 A N 3.340 126.268 122.820 0.180 0.000 2.450 95 A HA 0.611 4.931 4.320 -0.001 0.000 0.255 95 A C -2.435 175.307 177.584 0.264 0.000 1.096 95 A CA -1.024 51.124 52.037 0.184 0.000 0.778 95 A CB -0.471 18.625 19.000 0.161 0.000 1.031 95 A HN 0.591 nan 8.150 nan 0.000 0.494 96 P HA 0.066 nan 4.420 nan 0.000 0.262 96 P C -0.230 177.239 177.300 0.282 0.000 1.182 96 P CA 0.511 63.734 63.100 0.206 0.000 0.761 96 P CB 0.173 31.917 31.700 0.074 0.000 0.795 97 W N 2.853 124.136 121.300 -0.027 0.000 2.940 97 W HA 0.610 5.269 4.660 -0.001 0.000 0.394 97 W C -1.737 174.736 176.519 -0.077 0.000 1.155 97 W CA -0.873 56.441 57.345 -0.052 0.000 1.165 97 W CB 0.771 30.211 29.460 -0.033 0.000 1.492 97 W HN 0.511 nan 8.180 nan 0.000 0.593 98 Q N 0.905 120.668 119.800 -0.061 0.000 2.736 98 Q HA 0.463 4.803 4.340 -0.001 0.000 0.273 98 Q C -2.200 173.801 176.000 0.001 0.000 0.948 98 Q CA -0.952 54.595 55.803 -0.428 0.000 0.854 98 Q CB 2.094 30.555 28.738 -0.463 0.000 1.569 98 Q HN 0.654 nan 8.270 nan 0.000 0.405 99 L N 1.446 122.654 121.223 -0.024 0.000 2.452 99 L HA 0.432 4.772 4.340 -0.001 0.000 0.267 99 L C -1.033 175.757 176.870 -0.133 0.000 1.188 99 L CA -0.423 54.437 54.840 0.033 0.000 0.821 99 L CB 0.850 42.943 42.059 0.056 0.000 1.102 99 L HN 0.755 nan 8.230 nan 0.000 0.470 100 L N 4.865 125.976 121.223 -0.188 0.000 2.283 100 L HA 0.454 4.793 4.340 -0.001 0.000 0.287 100 L C 0.683 177.413 176.870 -0.234 0.000 1.073 100 L CA 1.007 55.635 54.840 -0.353 0.000 0.822 100 L CB 0.458 42.193 42.059 -0.540 0.000 1.186 100 L HN 0.922 nan 8.230 nan 0.000 0.436 101 A N 4.715 127.429 122.820 -0.176 0.000 1.938 101 A HA 0.287 4.607 4.320 -0.001 0.000 0.207 101 A C 0.381 178.019 177.584 0.090 0.000 1.292 101 A CA 0.571 52.581 52.037 -0.044 0.000 0.700 101 A CB 0.066 19.021 19.000 -0.074 0.000 0.947 101 A HN 0.693 nan 8.150 nan 0.000 0.476 102 E N -1.848 118.387 120.200 0.059 0.000 2.412 102 E HA 0.444 4.794 4.350 -0.001 0.000 0.279 102 E C -0.654 176.007 176.600 0.102 0.000 0.984 102 E CA -0.878 55.604 56.400 0.137 0.000 0.788 102 E CB 0.844 30.568 29.700 0.039 0.000 1.277 102 E HN 0.090 nan 8.360 nan 0.000 0.455 103 R N 0.570 121.191 120.500 0.202 0.000 2.200 103 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 103 R C 2.056 178.541 176.300 0.308 0.000 1.127 103 R CA 1.583 57.946 56.100 0.438 0.000 0.989 103 R CB -0.363 30.153 30.300 0.360 0.000 0.869 103 R HN 0.503 nan 8.270 nan 0.000 0.459 104 S N 0.721 116.498 115.700 0.130 0.000 2.383 104 S HA -0.176 4.294 4.470 -0.001 0.000 0.229 104 S C 1.625 176.275 174.600 0.084 0.000 1.030 104 S CA 1.290 59.546 58.200 0.094 0.000 1.002 104 S CB -0.006 63.218 63.200 0.040 0.000 0.829 104 S HN 0.382 nan 8.310 nan 0.000 0.467 105 E N -0.382 119.821 120.200 0.004 0.000 2.051 105 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 105 E C 1.678 178.292 176.600 0.023 0.000 0.991 105 E CA 1.210 57.572 56.400 -0.064 0.000 0.799 105 E CB -0.298 29.264 29.700 -0.231 0.000 0.748 105 E HN 0.648 nan 8.360 nan 0.000 0.449 106 W N 0.811 122.173 121.300 0.103 0.000 2.219 106 W HA -0.276 4.384 4.660 0.000 0.000 0.341 106 W C -0.613 176.083 176.519 0.295 0.000 1.395 106 W CA 1.585 59.047 57.345 0.195 0.000 1.404 106 W CB -1.557 28.042 29.460 0.233 0.000 1.089 106 W HN 0.316 nan 8.180 nan 0.000 0.481 107 P HA -0.153 nan 4.420 nan 0.000 0.215 107 P C 1.077 178.531 177.300 0.257 0.000 1.153 107 P CA 2.951 66.237 63.100 0.310 0.000 0.853 107 P CB -0.419 31.389 31.700 0.181 0.000 0.788 108 A N -1.049 121.869 122.820 0.164 0.000 2.195 108 A HA 0.106 4.426 4.320 -0.001 0.000 0.210 108 A C 2.150 179.763 177.584 0.048 0.000 1.165 108 A CA 0.341 52.432 52.037 0.089 0.000 0.806 108 A CB -1.046 17.972 19.000 0.030 0.000 0.847 108 A HN 0.005 nan 8.150 nan 0.000 0.482 109 V N -1.267 118.668 119.914 0.035 0.000 2.453 109 V HA -0.160 3.960 4.120 -0.001 0.000 0.247 109 V C 2.005 178.013 176.094 -0.143 0.000 1.048 109 V CA 1.618 63.844 62.300 -0.124 0.000 1.049 109 V CB -0.886 30.785 31.823 -0.254 0.000 0.672 109 V HN 0.603 nan 8.190 nan 0.000 0.457 110 F N 0.216 120.230 119.950 0.105 0.000 2.558 110 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 110 F C 2.051 177.883 175.800 0.054 0.000 1.119 110 F CA 1.226 59.283 58.000 0.095 0.000 1.451 110 F CB -0.258 38.809 39.000 0.112 0.000 1.091 110 F HN 0.200 nan 8.300 nan 0.000 0.563 111 D N 0.367 120.876 120.400 0.182 0.000 2.091 111 D HA -0.129 4.511 4.640 -0.001 0.000 0.199 111 D C 2.427 178.761 176.300 0.057 0.000 0.980 111 D CA 1.091 55.155 54.000 0.106 0.000 0.831 111 D CB 0.001 40.847 40.800 0.077 0.000 0.987 111 D HN 0.097 nan 8.370 nan 0.000 0.460 112 R N -0.044 120.470 120.500 0.023 0.000 2.223 112 R HA 0.029 4.369 4.340 -0.001 0.000 0.198 112 R C 1.147 177.445 176.300 -0.004 0.000 0.984 112 R CA 0.375 56.474 56.100 -0.000 0.000 1.018 112 R CB -0.272 30.013 30.300 -0.026 0.000 0.945 112 R HN 0.192 nan 8.270 nan 0.000 0.479 113 L N 0.403 121.617 121.223 -0.014 0.000 2.463 113 L HA 0.334 4.674 4.340 -0.001 0.000 0.219 113 L C 1.164 178.044 176.870 0.017 0.000 1.088 113 L CA 1.245 56.071 54.840 -0.023 0.000 0.849 113 L CB -0.305 41.701 42.059 -0.087 0.000 1.012 113 L HN 0.575 nan 8.230 nan 0.000 0.468 114 G N 0.137 108.977 108.800 0.066 0.000 2.587 114 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.212 114 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.212 114 G C 0.767 175.804 174.900 0.228 0.000 1.327 114 G CA 0.125 45.296 45.100 0.118 0.000 0.898 114 G HN 0.283 nan 8.290 nan 0.000 0.551 115 E N -0.489 119.820 120.200 0.181 0.000 2.035 115 E HA -0.065 4.285 4.350 -0.001 0.000 0.204 115 E C 1.365 178.138 176.600 0.289 0.000 1.025 115 E CA 1.437 57.956 56.400 0.198 0.000 0.835 115 E CB 0.006 29.765 29.700 0.098 0.000 0.764 115 E HN 0.423 nan 8.360 nan 0.000 0.457 116 L N 0.496 121.833 121.223 0.189 0.000 2.282 116 L HA 0.436 4.775 4.340 -0.001 0.000 0.288 116 L C -0.815 176.128 176.870 0.121 0.000 1.033 116 L CA -0.337 54.611 54.840 0.181 0.000 0.807 116 L CB 1.545 43.670 42.059 0.110 0.000 1.209 116 L HN 0.186 nan 8.230 nan 0.000 0.423 117 A N 5.882 128.781 122.820 0.133 0.000 2.271 117 A HA 0.699 5.018 4.320 -0.001 0.000 0.317 117 A C -0.539 177.102 177.584 0.094 0.000 1.245 117 A CA -0.432 51.606 52.037 0.001 0.000 0.857 117 A CB 0.221 19.083 19.000 -0.229 0.000 1.175 117 A HN 0.631 nan 8.150 nan 0.000 0.512 118 I N 3.470 124.086 120.570 0.076 0.000 2.297 118 I HA 0.234 4.404 4.170 -0.001 0.000 0.291 118 I C -0.365 175.830 176.117 0.130 0.000 1.033 118 I CA -0.295 61.075 61.300 0.116 0.000 1.253 118 I CB 1.362 39.419 38.000 0.095 0.000 1.396 118 I HN 0.327 nan 8.210 nan 0.000 0.476 119 V N 7.278 127.317 119.914 0.207 0.000 2.509 119 V HA 0.454 4.574 4.120 -0.001 0.000 0.284 119 V C 0.152 176.442 176.094 0.328 0.000 1.047 119 V CA -0.624 61.810 62.300 0.222 0.000 0.952 119 V CB 1.155 33.088 31.823 0.183 0.000 0.988 119 V HN 0.646 nan 8.190 nan 0.000 0.469 120 K N 3.758 124.294 120.400 0.227 0.000 2.502 120 K HA 0.581 4.901 4.320 -0.001 0.000 0.257 120 K C -0.865 175.846 176.600 0.185 0.000 0.938 120 K CA -1.019 55.400 56.287 0.219 0.000 0.819 120 K CB 2.921 35.482 32.500 0.101 0.000 1.333 120 K HN 0.494 nan 8.250 nan 0.000 0.434 121 R N 1.066 121.687 120.500 0.201 0.000 2.615 121 R HA 0.229 4.568 4.340 -0.001 0.000 0.270 121 R C 1.209 177.541 176.300 0.053 0.000 1.081 121 R CA -0.094 56.093 56.100 0.145 0.000 1.154 121 R CB 0.697 31.095 30.300 0.163 0.000 1.063 121 R HN 0.537 nan 8.270 nan 0.000 0.519 122 R N 0.033 120.549 120.500 0.027 0.000 2.075 122 R HA -0.031 4.309 4.340 -0.001 0.000 0.226 122 R C 0.775 177.058 176.300 -0.028 0.000 1.114 122 R CA 1.457 57.547 56.100 -0.016 0.000 0.972 122 R CB 0.003 30.291 30.300 -0.020 0.000 0.869 122 R HN 0.694 nan 8.270 nan 0.000 0.437 131 Q N -0.724 118.816 119.800 -0.435 0.000 2.451 131 Q HA 0.673 5.013 4.340 -0.001 0.000 0.281 131 Q C -1.622 174.213 176.000 -0.274 0.000 1.099 131 Q CA -1.173 54.515 55.803 -0.192 0.000 0.806 131 Q CB 2.385 31.116 28.738 -0.012 0.000 1.419 131 Q HN 0.470 nan 8.270 nan 0.000 0.427 132 W N 0.790 122.113 121.300 0.039 0.000 2.864 132 W HA 0.540 5.200 4.660 -0.001 0.000 0.343 132 W C -0.612 175.941 176.519 0.057 0.000 1.109 132 W CA -0.949 56.426 57.345 0.049 0.000 1.192 132 W CB 2.468 31.966 29.460 0.064 0.000 1.426 132 W HN 0.618 nan 8.180 nan 0.000 0.529 133 R N 2.459 123.131 120.500 0.287 0.000 2.407 133 R HA 0.390 4.729 4.340 -0.001 0.000 0.298 133 R C -0.981 175.439 176.300 0.200 0.000 1.166 133 R CA -0.850 55.368 56.100 0.198 0.000 1.006 133 R CB 0.984 31.358 30.300 0.124 0.000 1.145 133 R HN 0.046 nan 8.270 nan 0.000 0.538 134 L N 2.142 123.500 121.223 0.225 0.000 2.325 134 L HA 0.515 4.854 4.340 -0.001 0.000 0.278 134 L C 0.535 177.575 176.870 0.283 0.000 1.023 134 L CA -0.550 54.414 54.840 0.207 0.000 0.811 134 L CB 1.244 43.405 42.059 0.171 0.000 1.249 134 L HN 0.398 nan 8.230 nan 0.000 0.431 135 R N 0.769 121.373 120.500 0.173 0.000 2.674 135 R HA 0.585 4.924 4.340 -0.001 0.000 0.266 135 R C 1.125 177.336 176.300 -0.147 0.000 1.016 135 R CA 0.050 56.222 56.100 0.120 0.000 1.062 135 R CB 1.534 31.847 30.300 0.021 0.000 1.142 135 R HN 0.788 nan 8.270 nan 0.000 0.517 136 A N 1.695 124.093 122.820 -0.703 0.000 1.985 136 A HA -0.307 4.012 4.320 -0.001 0.000 0.223 136 A C 1.182 178.426 177.584 -0.567 0.000 1.189 136 A CA 2.404 53.729 52.037 -1.188 0.000 0.658 136 A CB -0.686 17.693 19.000 -1.036 0.000 0.820 136 A HN 0.853 nan 8.150 nan 0.000 0.464 137 N N -0.209 118.287 118.700 -0.340 0.000 2.373 137 N HA 0.002 4.741 4.740 -0.001 0.000 0.181 137 N C 0.873 176.269 175.510 -0.191 0.000 1.082 137 N CA 0.918 53.827 53.050 -0.234 0.000 0.885 137 N CB -0.400 37.989 38.487 -0.163 0.000 0.977 137 N HN 0.701 nan 8.380 nan 0.000 0.462 138 E N 0.134 120.231 120.200 -0.171 0.000 2.502 138 E HA 0.058 4.408 4.350 -0.001 0.000 0.194 138 E C 0.623 177.109 176.600 -0.189 0.000 1.062 138 E CA 0.152 56.483 56.400 -0.115 0.000 0.867 138 E CB -0.193 29.487 29.700 -0.033 0.000 0.888 138 E HN 0.246 nan 8.360 nan 0.000 0.510 139 T N 1.689 116.034 114.554 -0.347 0.000 2.685 139 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 139 T C 1.636 176.132 174.700 -0.340 0.000 1.034 139 T CA 1.599 63.333 62.100 -0.611 0.000 1.149 139 T CB -0.116 68.287 68.868 -0.775 0.000 0.860 139 T HN 0.194 nan 8.240 nan 0.000 0.449 140 E N 0.421 120.491 120.200 -0.217 0.000 2.338 140 E HA -0.020 4.330 4.350 -0.001 0.000 0.197 140 E C 2.188 178.751 176.600 -0.062 0.000 1.007 140 E CA 0.458 56.791 56.400 -0.112 0.000 0.849 140 E CB 0.002 29.645 29.700 -0.095 0.000 0.774 140 E HN 0.482 nan 8.360 nan 0.000 0.506 141 Q N -0.270 119.489 119.800 -0.068 0.000 2.472 141 Q HA 0.004 4.344 4.340 -0.001 0.000 0.208 141 Q C 0.009 175.993 176.000 -0.027 0.000 0.958 141 Q CA -0.000 55.795 55.803 -0.013 0.000 0.932 141 Q CB 0.229 28.977 28.738 0.017 0.000 1.007 141 Q HN 0.187 nan 8.270 nan 0.000 0.508 142 L N 1.193 122.350 121.223 -0.109 0.000 2.357 142 L HA 0.360 4.699 4.340 -0.001 0.000 0.273 142 L C -2.350 174.464 176.870 -0.092 0.000 1.080 142 L CA -1.941 52.740 54.840 -0.264 0.000 0.803 142 L CB 0.645 42.519 42.059 -0.309 0.000 1.174 142 L HN -0.186 nan 8.230 nan 0.000 0.443 143 P HA 0.085 nan 4.420 nan 0.000 0.267 143 P C -0.198 177.168 177.300 0.109 0.000 1.200 143 P CA 0.119 63.230 63.100 0.019 0.000 0.772 143 P CB 0.848 32.573 31.700 0.041 0.000 0.855 144 A N 2.676 125.566 122.820 0.116 0.000 1.930 144 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 144 A C 2.058 179.772 177.584 0.217 0.000 1.175 144 A CA 1.476 53.597 52.037 0.140 0.000 0.627 144 A CB -1.064 17.945 19.000 0.015 0.000 0.815 144 A HN 0.686 nan 8.150 nan 0.000 0.443 145 E N -0.485 119.794 120.200 0.132 0.000 2.233 145 E HA -0.270 4.080 4.350 -0.001 0.000 0.199 145 E C 1.854 178.524 176.600 0.117 0.000 1.004 145 E CA 1.442 57.908 56.400 0.111 0.000 0.819 145 E CB -0.386 29.367 29.700 0.088 0.000 0.738 145 E HN 0.589 nan 8.360 nan 0.000 0.478 146 C N 0.585 119.942 119.300 0.095 0.000 2.413 146 C HA -0.157 4.302 4.460 -0.001 0.000 0.277 146 C C 0.642 175.587 174.990 -0.073 0.000 1.265 146 C CA 0.087 59.075 59.018 -0.050 0.000 1.752 146 C CB -1.309 26.261 27.740 -0.283 0.000 1.998 146 C HN 0.404 nan 8.230 nan 0.000 0.489 147 Y N 1.166 121.447 120.300 -0.033 0.000 2.816 147 Y HA 0.279 4.828 4.550 -0.001 0.000 0.373 147 Y C 1.430 177.307 175.900 -0.037 0.000 1.341 147 Y CA 1.068 59.144 58.100 -0.039 0.000 1.821 147 Y CB -1.011 37.437 38.460 -0.021 0.000 1.349 147 Y HN 0.499 nan 8.280 nan 0.000 0.479 148 G N 1.953 110.745 108.800 -0.013 0.000 2.131 148 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.201 148 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.201 148 G C 0.537 175.437 174.900 0.000 0.000 1.000 148 G CA 0.154 45.252 45.100 -0.002 0.000 0.680 148 G HN 0.564 nan 8.290 nan 0.000 0.514 149 E N -1.191 119.001 120.200 -0.013 0.000 2.712 149 E HA 0.236 4.586 4.350 -0.001 0.000 0.221 149 E C -0.159 176.442 176.600 0.001 0.000 0.943 149 E CA 0.458 56.860 56.400 0.004 0.000 1.259 149 E CB 0.596 30.311 29.700 0.024 0.000 1.167 149 E HN 0.427 nan 8.360 nan 0.000 0.569 150 C N 0.650 119.928 119.300 -0.036 0.000 2.712 150 C HA 0.642 5.101 4.460 -0.001 0.000 0.308 150 C C 0.044 175.001 174.990 -0.055 0.000 1.201 150 C CA -0.780 58.218 59.018 -0.034 0.000 1.554 150 C CB 1.292 29.004 27.740 -0.047 0.000 2.117 150 C HN 0.201 nan 8.230 nan 0.000 0.480 151 I N 1.429 121.998 120.570 -0.001 0.000 2.750 151 I HA 0.669 4.838 4.170 -0.001 0.000 0.308 151 I C -0.706 175.428 176.117 0.028 0.000 1.016 151 I CA -0.599 60.725 61.300 0.040 0.000 1.098 151 I CB 1.853 39.897 38.000 0.074 0.000 1.279 151 I HN 0.320 nan 8.210 nan 0.000 0.454 152 V N 3.466 123.406 119.914 0.043 0.000 2.604 152 V HA 0.474 4.594 4.120 -0.001 0.000 0.305 152 V C -0.570 175.588 176.094 0.106 0.000 1.043 152 V CA -0.659 61.648 62.300 0.011 0.000 0.888 152 V CB 1.779 33.518 31.823 -0.139 0.000 0.995 152 V HN 0.681 nan 8.190 nan 0.000 0.429 153 E N 1.693 121.947 120.200 0.089 0.000 2.317 153 E HA 0.377 4.727 4.350 -0.001 0.000 0.270 153 E C -0.995 175.648 176.600 0.072 0.000 0.885 153 E CA -0.779 55.699 56.400 0.129 0.000 0.760 153 E CB 2.715 32.493 29.700 0.130 0.000 1.227 153 E HN 0.756 nan 8.360 nan 0.000 0.434 154 Q N 0.912 120.760 119.800 0.080 0.000 2.395 154 Q HA 0.169 4.509 4.340 -0.001 0.000 0.271 154 Q C -0.214 175.805 176.000 0.031 0.000 1.026 154 Q CA -0.127 55.700 55.803 0.040 0.000 0.900 154 Q CB 0.614 29.376 28.738 0.040 0.000 1.266 154 Q HN 0.677 nan 8.270 nan 0.000 0.430 155 G N 4.993 113.802 108.800 0.015 0.000 2.394 155 G HA2 0.318 4.278 3.960 -0.001 0.000 0.298 155 G HA3 0.318 4.278 3.960 -0.001 0.000 0.298 155 G C -0.402 174.475 174.900 -0.038 0.000 1.087 155 G CA -0.516 44.582 45.100 -0.004 0.000 1.035 155 G HN 0.540 nan 8.290 nan 0.000 0.420 156 I N 2.739 123.259 120.570 -0.084 0.000 2.342 156 I HA 0.176 4.346 4.170 -0.001 0.000 0.291 156 I C -0.251 175.763 176.117 -0.172 0.000 1.010 156 I CA -1.063 60.165 61.300 -0.121 0.000 1.308 156 I CB 1.383 39.286 38.000 -0.161 0.000 1.400 156 I HN 0.327 nan 8.210 nan 0.000 0.488 157 N N 7.809 126.418 118.700 -0.150 0.000 2.527 157 N HA 0.267 5.006 4.740 -0.001 0.000 0.236 157 N C -0.694 174.696 175.510 -0.200 0.000 0.999 157 N CA -0.216 52.672 53.050 -0.269 0.000 0.935 157 N CB 0.840 39.204 38.487 -0.205 0.000 1.132 157 N HN 0.301 nan 8.380 nan 0.000 0.511 158 F N -0.645 119.226 119.950 -0.131 0.000 2.483 158 F HA 0.453 4.980 4.527 -0.001 0.000 0.329 158 F C 1.639 177.454 175.800 0.024 0.000 1.064 158 F CA -1.079 56.901 58.000 -0.033 0.000 0.986 158 F CB 0.516 39.530 39.000 0.024 0.000 1.218 158 F HN 0.207 nan 8.300 nan 0.000 0.484 159 S N -0.022 115.837 115.700 0.266 0.000 2.414 159 S HA 0.525 4.995 4.470 -0.001 0.000 0.227 159 S C 0.713 175.516 174.600 0.338 0.000 1.022 159 S CA 0.390 58.709 58.200 0.198 0.000 0.958 159 S CB -0.561 62.724 63.200 0.142 0.000 0.797 159 S HN 1.313 nan 8.310 nan 0.000 0.493 160 G N -0.578 108.531 108.800 0.516 0.000 2.559 160 G HA2 0.552 4.512 3.960 -0.001 0.000 0.291 160 G HA3 0.552 4.512 3.960 -0.001 0.000 0.291 160 G C -2.178 172.916 174.900 0.323 0.000 1.424 160 G CA -0.829 44.553 45.100 0.469 0.000 0.786 160 G HN 0.176 nan 8.290 nan 0.000 0.485 161 E N -1.143 119.184 120.200 0.213 0.000 2.238 161 E HA 0.655 5.005 4.350 -0.001 0.000 0.267 161 E C -0.590 176.043 176.600 0.055 0.000 0.887 161 E CA -0.903 55.511 56.400 0.024 0.000 0.769 161 E CB 2.937 32.637 29.700 -0.001 0.000 1.187 161 E HN 0.796 nan 8.360 nan 0.000 0.416 162 V N -0.930 118.945 119.914 -0.066 0.000 3.188 162 V HA 0.847 4.966 4.120 -0.001 0.000 0.305 162 V C -0.948 175.067 176.094 -0.132 0.000 1.232 162 V CA -0.769 61.474 62.300 -0.095 0.000 1.043 162 V CB 1.901 33.626 31.823 -0.163 0.000 1.068 162 V HN 0.732 nan 8.190 nan 0.000 0.439 163 S N 2.089 117.728 115.700 -0.102 0.000 2.549 163 S HA 0.854 5.324 4.470 -0.001 0.000 0.280 163 S C -1.262 173.297 174.600 -0.069 0.000 1.109 163 S CA -0.703 57.428 58.200 -0.116 0.000 0.905 163 S CB 1.766 64.902 63.200 -0.107 0.000 1.081 163 S HN 1.683 nan 8.310 nan 0.000 0.477 164 L N 2.648 123.819 121.223 -0.086 0.000 2.325 164 L HA 0.738 5.078 4.340 -0.001 0.000 0.281 164 L C -1.325 175.569 176.870 0.040 0.000 1.004 164 L CA -0.464 54.368 54.840 -0.013 0.000 0.823 164 L CB 1.474 43.494 42.059 -0.065 0.000 1.236 164 L HN 0.691 nan 8.230 nan 0.000 0.415 165 V N 5.030 125.037 119.914 0.154 0.000 2.435 165 V HA 0.973 5.093 4.120 -0.001 0.000 0.290 165 V C 0.501 176.792 176.094 0.329 0.000 1.030 165 V CA 0.113 62.521 62.300 0.180 0.000 0.881 165 V CB 0.994 32.898 31.823 0.135 0.000 0.983 165 V HN 0.962 nan 8.190 nan 0.000 0.445 166 G N 2.692 111.616 108.800 0.207 0.000 2.600 166 G HA2 0.863 4.822 3.960 -0.001 0.000 0.293 166 G HA3 0.863 4.822 3.960 -0.001 0.000 0.293 166 G C -1.456 173.385 174.900 -0.098 0.000 1.408 166 G CA -0.007 45.106 45.100 0.020 0.000 0.782 166 G HN 1.105 nan 8.290 nan 0.000 0.482 167 A N -0.538 122.107 122.820 -0.292 0.000 2.566 167 A HA 0.947 5.266 4.320 -0.001 0.000 0.292 167 A C -0.754 176.699 177.584 -0.218 0.000 1.112 167 A CA -0.641 51.308 52.037 -0.147 0.000 0.707 167 A CB 2.138 21.071 19.000 -0.112 0.000 1.302 167 A HN 0.898 nan 8.150 nan 0.000 0.409 168 R N 0.093 120.525 120.500 -0.112 0.000 2.686 168 R HA 0.599 4.938 4.340 -0.001 0.000 0.283 168 R C -0.025 176.163 176.300 -0.187 0.000 0.978 168 R CA -0.105 55.916 56.100 -0.132 0.000 0.897 168 R CB 2.083 32.360 30.300 -0.039 0.000 1.192 168 R HN 1.129 nan 8.270 nan 0.000 0.457 169 G N 1.179 109.879 108.800 -0.168 0.000 2.521 169 G HA2 0.257 4.217 3.960 -0.001 0.000 0.323 169 G HA3 0.257 4.217 3.960 -0.001 0.000 0.323 169 G C 0.054 174.848 174.900 -0.176 0.000 1.211 169 G CA -0.611 44.368 45.100 -0.202 0.000 0.979 169 G HN 0.534 nan 8.290 nan 0.000 0.490 170 F N 0.323 120.241 119.950 -0.054 0.000 2.250 170 F HA -0.074 4.452 4.527 -0.001 0.000 0.301 170 F C 2.515 178.299 175.800 -0.027 0.000 1.077 170 F CA 1.708 59.684 58.000 -0.040 0.000 1.348 170 F CB 0.127 39.105 39.000 -0.036 0.000 1.040 170 F HN 0.476 nan 8.300 nan 0.000 0.509 171 D N -1.232 119.258 120.400 0.151 0.000 2.349 171 D HA 0.100 4.740 4.640 -0.001 0.000 0.224 171 D C 1.931 178.254 176.300 0.039 0.000 1.029 171 D CA 0.903 54.951 54.000 0.080 0.000 0.879 171 D CB -0.417 40.417 40.800 0.056 0.000 0.906 171 D HN 0.326 nan 8.370 nan 0.000 0.528 172 G N -0.276 108.536 108.800 0.019 0.000 2.179 172 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 172 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 172 G C 0.426 175.316 174.900 -0.016 0.000 0.977 172 G CA 0.313 45.415 45.100 0.004 0.000 0.641 172 G HN 0.455 nan 8.290 nan 0.000 0.533 173 S N -0.016 115.667 115.700 -0.028 0.000 2.573 173 S HA 0.555 5.024 4.470 -0.001 0.000 0.277 173 S C 0.338 174.877 174.600 -0.102 0.000 1.346 173 S CA 1.049 59.219 58.200 -0.050 0.000 1.034 173 S CB 1.388 64.562 63.200 -0.044 0.000 0.879 173 S HN 0.543 nan 8.310 nan 0.000 0.528 174 T N 2.011 116.483 114.554 -0.138 0.000 2.971 174 T HA 0.562 4.912 4.350 -0.001 0.000 0.304 174 T C -1.048 173.398 174.700 -0.423 0.000 1.038 174 T CA -0.585 61.340 62.100 -0.291 0.000 1.007 174 T CB 0.865 69.617 68.868 -0.194 0.000 1.055 174 T HN 0.535 nan 8.240 nan 0.000 0.451 175 V N 1.851 121.384 119.914 -0.634 0.000 2.823 175 V HA 0.947 5.067 4.120 -0.001 0.000 0.312 175 V C -1.462 174.091 176.094 -0.902 0.000 1.072 175 V CA -0.924 61.027 62.300 -0.581 0.000 0.937 175 V CB 1.588 33.202 31.823 -0.349 0.000 1.013 175 V HN 0.732 nan 8.190 nan 0.000 0.430 176 F N 1.506 121.341 119.950 -0.191 0.000 2.603 176 F HA 0.784 5.310 4.527 -0.001 0.000 0.317 176 F C -0.405 175.234 175.800 -0.269 0.000 1.066 176 F CA -0.870 57.021 58.000 -0.181 0.000 0.941 176 F CB 1.808 40.770 39.000 -0.064 0.000 1.291 176 F HN 0.522 nan 8.300 nan 0.000 0.472 177 Y N 0.966 121.409 120.300 0.238 0.000 2.480 177 Y HA 0.510 5.060 4.550 -0.000 0.000 0.323 177 Y C -2.081 173.968 175.900 0.248 0.000 1.267 177 Y CA -2.151 56.081 58.100 0.220 0.000 1.336 177 Y CB 0.346 38.917 38.460 0.184 0.000 1.361 177 Y HN 0.243 nan 8.280 nan 0.000 0.518 178 P HA 0.113 nan 4.420 nan 0.000 0.274 178 P C -0.658 176.798 177.300 0.259 0.000 1.237 178 P CA -0.265 63.010 63.100 0.292 0.000 0.793 178 P CB 0.541 32.391 31.700 0.250 0.000 0.977 179 L N 0.838 122.125 121.223 0.108 0.000 2.483 179 L HA 0.116 4.456 4.340 -0.001 0.000 0.276 179 L C 0.690 177.550 176.870 -0.017 0.000 1.213 179 L CA 0.819 55.665 54.840 0.010 0.000 0.843 179 L CB -0.084 41.898 42.059 -0.129 0.000 1.107 179 L HN 0.324 nan 8.230 nan 0.000 0.487 180 T N 1.610 116.153 114.554 -0.019 0.000 2.792 180 T HA 0.313 4.663 4.350 -0.001 0.000 0.280 180 T C -0.394 174.248 174.700 -0.097 0.000 0.990 180 T CA -0.587 61.519 62.100 0.011 0.000 0.960 180 T CB 0.547 69.557 68.868 0.236 0.000 0.939 180 T HN 0.332 nan 8.240 nan 0.000 0.439 181 H N 3.618 122.776 119.070 0.148 0.000 2.742 181 H HA 0.272 4.828 4.556 -0.000 0.000 0.302 181 H C 0.042 175.587 175.328 0.362 0.000 1.069 181 H CA -0.001 56.193 56.048 0.244 0.000 1.446 181 H CB 0.634 30.544 29.762 0.245 0.000 1.462 181 H HN 0.588 nan 8.280 nan 0.000 0.499 182 N N 2.180 121.066 118.700 0.310 0.000 2.384 182 N HA 0.372 5.112 4.740 -0.001 0.000 0.301 182 N C -0.985 174.360 175.510 -0.274 0.000 1.133 182 N CA -0.828 52.254 53.050 0.054 0.000 0.853 182 N CB 2.025 40.470 38.487 -0.069 0.000 1.241 182 N HN 0.296 nan 8.380 nan 0.000 0.502 183 L N 1.651 122.477 121.223 -0.661 0.000 2.372 183 L HA 0.446 4.786 4.340 -0.001 0.000 0.273 183 L C -1.525 174.974 176.870 -0.618 0.000 0.989 183 L CA -0.412 53.897 54.840 -0.886 0.000 0.841 183 L CB 0.591 41.729 42.059 -1.535 0.000 1.225 183 L HN 0.627 nan 8.230 nan 0.000 0.414 184 H N 2.878 121.810 119.070 -0.230 0.000 2.479 184 H HA 0.707 5.263 4.556 -0.001 0.000 0.335 184 H C -0.858 174.399 175.328 -0.118 0.000 1.142 184 H CA -0.433 55.536 56.048 -0.132 0.000 1.234 184 H CB 1.478 31.205 29.762 -0.058 0.000 1.503 184 H HN 0.552 nan 8.280 nan 0.000 0.510 185 Q N 1.388 121.201 119.800 0.022 0.000 2.285 185 Q HA 0.190 4.529 4.340 -0.001 0.000 0.269 185 Q C -0.957 175.045 176.000 0.002 0.000 1.030 185 Q CA -0.817 54.977 55.803 -0.014 0.000 0.788 185 Q CB 2.044 30.741 28.738 -0.068 0.000 1.266 185 Q HN 0.725 nan 8.270 nan 0.000 0.438 186 D N 1.649 122.052 120.400 0.006 0.000 2.751 186 D HA -0.207 4.432 4.640 -0.001 0.000 0.233 186 D C 0.659 176.963 176.300 0.007 0.000 1.149 186 D CA 1.717 55.717 54.000 0.000 0.000 0.682 186 D CB -1.303 39.489 40.800 -0.014 0.000 1.068 186 D HN 1.120 nan 8.370 nan 0.000 0.429 187 G N -0.766 108.051 108.800 0.028 0.000 2.153 187 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.252 187 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.252 187 G C 0.256 175.193 174.900 0.062 0.000 0.994 187 G CA 0.369 45.481 45.100 0.021 0.000 0.698 187 G HN 0.575 nan 8.290 nan 0.000 0.521 188 I N 0.032 120.656 120.570 0.090 0.000 2.498 188 I HA 0.375 4.545 4.170 -0.001 0.000 0.290 188 I C 0.213 176.364 176.117 0.057 0.000 1.032 188 I CA -1.276 60.071 61.300 0.078 0.000 1.073 188 I CB 1.776 39.783 38.000 0.012 0.000 1.251 188 I HN 0.027 nan 8.210 nan 0.000 0.426 189 L N 7.479 128.719 121.223 0.028 0.000 2.513 189 L HA 0.117 4.456 4.340 -0.001 0.000 0.272 189 L C 1.031 177.799 176.870 -0.170 0.000 1.187 189 L CA 0.960 55.659 54.840 -0.236 0.000 0.895 189 L CB -0.038 41.884 42.059 -0.229 0.000 1.147 189 L HN 0.579 nan 8.230 nan 0.000 0.483 190 R N 2.346 122.716 120.500 -0.218 0.000 2.276 190 R HA 0.326 4.665 4.340 -0.001 0.000 0.195 190 R C -0.194 176.081 176.300 -0.043 0.000 0.908 190 R CA 0.320 56.349 56.100 -0.119 0.000 1.083 190 R CB 0.224 30.441 30.300 -0.140 0.000 1.182 190 R HN 0.649 nan 8.270 nan 0.000 0.608 191 T N 0.525 115.033 114.554 -0.076 0.000 2.956 191 T HA 0.470 4.819 4.350 -0.001 0.000 0.312 191 T C -0.908 173.903 174.700 0.185 0.000 1.151 191 T CA -0.469 61.703 62.100 0.120 0.000 1.024 191 T CB 2.738 71.782 68.868 0.294 0.000 1.140 191 T HN -0.152 nan 8.240 nan 0.000 0.473 192 S N 1.332 117.189 115.700 0.262 0.000 2.538 192 S HA 0.769 5.238 4.470 -0.001 0.000 0.288 192 S C -0.868 173.854 174.600 0.203 0.000 1.108 192 S CA -0.723 57.634 58.200 0.262 0.000 0.971 192 S CB 1.730 65.040 63.200 0.183 0.000 1.041 192 S HN 0.550 nan 8.310 nan 0.000 0.483 193 V N 1.866 121.870 119.914 0.150 0.000 2.588 193 V HA 0.878 4.998 4.120 -0.001 0.000 0.304 193 V C -0.365 175.589 176.094 -0.233 0.000 1.042 193 V CA -0.608 61.622 62.300 -0.117 0.000 0.877 193 V CB 1.652 33.324 31.823 -0.251 0.000 0.996 193 V HN 1.016 nan 8.190 nan 0.000 0.425 194 A N 4.317 126.764 122.820 -0.621 0.000 2.371 194 A HA 0.927 5.247 4.320 -0.001 0.000 0.311 194 A C -1.339 175.820 177.584 -0.707 0.000 1.068 194 A CA -0.362 51.268 52.037 -0.678 0.000 0.744 194 A CB 1.020 19.132 19.000 -1.481 0.000 1.239 194 A HN 0.594 nan 8.150 nan 0.000 0.435 195 F N 2.636 122.467 119.950 -0.198 0.000 2.450 195 F HA 0.496 5.022 4.527 -0.001 0.000 0.332 195 F C -1.275 174.484 175.800 -0.067 0.000 1.093 195 F CA -1.753 56.179 58.000 -0.113 0.000 1.003 195 F CB 2.029 40.985 39.000 -0.075 0.000 1.151 195 F HN 0.447 nan 8.300 nan 0.000 0.474 196 P HA -0.180 nan 4.420 nan 0.000 0.218 196 P C -0.050 177.335 177.300 0.143 0.000 1.148 196 P CA 1.296 64.472 63.100 0.127 0.000 0.822 196 P CB 0.305 32.075 31.700 0.117 0.000 0.784 197 Q N -0.531 119.357 119.800 0.146 0.000 2.508 197 Q HA 0.583 4.923 4.340 -0.001 0.000 0.247 197 Q C -0.534 175.515 176.000 0.083 0.000 1.047 197 Q CA -0.516 55.347 55.803 0.099 0.000 0.783 197 Q CB 0.780 29.558 28.738 0.066 0.000 1.172 197 Q HN 0.081 nan 8.270 nan 0.000 0.515 198 A N 2.559 125.431 122.820 0.087 0.000 2.292 198 A HA 0.252 4.572 4.320 -0.001 0.000 0.265 198 A C 0.230 177.823 177.584 0.015 0.000 1.133 198 A CA -0.484 51.591 52.037 0.063 0.000 0.807 198 A CB 0.245 19.281 19.000 0.059 0.000 1.102 198 A HN 0.744 nan 8.150 nan 0.000 0.502 199 N N 0.277 118.976 118.700 -0.001 0.000 2.440 199 N HA 0.104 4.844 4.740 -0.001 0.000 0.265 199 N C 1.165 176.668 175.510 -0.013 0.000 1.239 199 N CA 0.556 53.596 53.050 -0.017 0.000 0.909 199 N CB 1.030 39.506 38.487 -0.018 0.000 1.066 199 N HN 0.594 nan 8.380 nan 0.000 0.474 200 A N 4.675 127.488 122.820 -0.012 0.000 1.940 200 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 200 A C 1.988 179.558 177.584 -0.023 0.000 1.176 200 A CA 1.220 53.250 52.037 -0.012 0.000 0.631 200 A CB -0.201 18.795 19.000 -0.007 0.000 0.814 200 A HN 0.777 nan 8.150 nan 0.000 0.446 201 Q N -0.707 119.079 119.800 -0.024 0.000 2.046 201 Q HA -0.207 4.133 4.340 -0.001 0.000 0.200 201 Q C 2.224 178.200 176.000 -0.039 0.000 0.975 201 Q CA 1.807 57.593 55.803 -0.028 0.000 0.836 201 Q CB -0.627 28.098 28.738 -0.022 0.000 0.896 201 Q HN 0.911 nan 8.270 nan 0.000 0.428 202 Q N 0.549 120.328 119.800 -0.035 0.000 2.124 202 Q HA -0.245 4.095 4.340 -0.001 0.000 0.202 202 Q C 2.084 178.044 176.000 -0.067 0.000 0.977 202 Q CA 1.730 57.507 55.803 -0.043 0.000 0.850 202 Q CB 0.098 28.820 28.738 -0.026 0.000 0.901 202 Q HN 0.287 nan 8.270 nan 0.000 0.429 203 Q N -0.025 119.739 119.800 -0.061 0.000 2.084 203 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 203 Q C 1.810 177.732 176.000 -0.131 0.000 0.978 203 Q CA 1.861 57.613 55.803 -0.085 0.000 0.844 203 Q CB -0.348 28.363 28.738 -0.046 0.000 0.898 203 Q HN 0.461 nan 8.270 nan 0.000 0.426 204 A N 0.501 123.262 122.820 -0.097 0.000 1.877 204 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 204 A C 2.054 179.564 177.584 -0.124 0.000 1.186 204 A CA 1.473 53.447 52.037 -0.106 0.000 0.620 204 A CB -0.518 18.444 19.000 -0.063 0.000 0.822 204 A HN 0.259 nan 8.150 nan 0.000 0.443 205 R N -0.111 120.330 120.500 -0.098 0.000 2.091 205 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 205 R C 2.377 178.596 176.300 -0.135 0.000 1.136 205 R CA 1.591 57.634 56.100 -0.096 0.000 0.959 205 R CB -1.480 28.778 30.300 -0.069 0.000 0.856 205 R HN 0.549 nan 8.270 nan 0.000 0.437 206 A N 1.277 124.000 122.820 -0.162 0.000 1.898 206 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 206 A C 2.064 179.470 177.584 -0.297 0.000 1.181 206 A CA 1.328 53.243 52.037 -0.204 0.000 0.620 206 A CB -0.352 18.531 19.000 -0.194 0.000 0.819 206 A HN 0.366 nan 8.150 nan 0.000 0.442 207 E N -0.188 119.753 120.200 -0.431 0.000 2.085 207 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 207 E C 1.950 178.326 176.600 -0.374 0.000 0.994 207 E CA 1.395 57.350 56.400 -0.741 0.000 0.801 207 E CB -0.236 28.998 29.700 -0.776 0.000 0.743 207 E HN 0.740 nan 8.360 nan 0.000 0.453 208 E N 0.388 120.456 120.200 -0.220 0.000 2.097 208 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 208 E C 2.101 178.650 176.600 -0.085 0.000 1.000 208 E CA 1.413 57.747 56.400 -0.110 0.000 0.804 208 E CB -0.083 29.566 29.700 -0.084 0.000 0.740 208 E HN 0.287 nan 8.360 nan 0.000 0.454 209 M N -0.149 119.381 119.600 -0.116 0.000 2.200 209 M HA -0.107 4.373 4.480 -0.001 0.000 0.265 209 M C 2.294 178.543 176.300 -0.085 0.000 1.066 209 M CA 0.719 55.958 55.300 -0.101 0.000 1.127 209 M CB -0.102 32.412 32.600 -0.144 0.000 1.379 209 M HN 0.127 nan 8.290 nan 0.000 0.420 210 L N 0.225 121.386 121.223 -0.102 0.000 2.093 210 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 210 L C 2.383 179.301 176.870 0.079 0.000 1.085 210 L CA 1.777 56.607 54.840 -0.017 0.000 0.755 210 L CB -0.634 41.443 42.059 0.031 0.000 0.904 210 L HN 0.167 nan 8.230 nan 0.000 0.435 211 S N 0.030 115.801 115.700 0.119 0.000 2.356 211 S HA -0.147 4.323 4.470 -0.001 0.000 0.223 211 S C 2.166 176.809 174.600 0.071 0.000 1.032 211 S CA 1.015 59.305 58.200 0.151 0.000 1.005 211 S CB -0.843 62.451 63.200 0.156 0.000 0.867 211 S HN 0.596 nan 8.310 nan 0.000 0.449 212 A N 1.764 124.607 122.820 0.039 0.000 1.892 212 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 212 A C 2.138 179.742 177.584 0.033 0.000 1.188 212 A CA 1.523 53.579 52.037 0.031 0.000 0.631 212 A CB -0.850 18.162 19.000 0.020 0.000 0.822 212 A HN 0.476 nan 8.150 nan 0.000 0.447 213 I N -0.806 119.777 120.570 0.023 0.000 2.113 213 I HA -0.319 3.851 4.170 -0.001 0.000 0.238 213 I C 2.811 178.933 176.117 0.008 0.000 1.070 213 I CA 1.808 63.117 61.300 0.015 0.000 1.332 213 I CB -0.359 37.635 38.000 -0.010 0.000 1.044 213 I HN 0.351 nan 8.210 nan 0.000 0.402 214 M N -0.286 119.320 119.600 0.010 0.000 2.106 214 M HA -0.311 4.169 4.480 -0.001 0.000 0.259 214 M C 2.425 178.767 176.300 0.070 0.000 1.068 214 M CA 1.881 57.207 55.300 0.043 0.000 1.100 214 M CB -0.648 31.996 32.600 0.073 0.000 1.351 214 M HN 0.335 nan 8.290 nan 0.000 0.404 215 Q N 0.643 120.475 119.800 0.054 0.000 2.046 215 Q HA -0.253 4.087 4.340 -0.001 0.000 0.200 215 Q C 1.897 177.923 176.000 0.043 0.000 0.975 215 Q CA 1.992 57.823 55.803 0.047 0.000 0.836 215 Q CB -0.017 28.746 28.738 0.042 0.000 0.896 215 Q HN 0.437 nan 8.270 nan 0.000 0.428 216 E N 0.111 120.335 120.200 0.039 0.000 2.085 216 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 216 E C 1.590 178.209 176.600 0.032 0.000 0.994 216 E CA 1.153 57.574 56.400 0.034 0.000 0.801 216 E CB -0.255 29.466 29.700 0.035 0.000 0.743 216 E HN 0.338 nan 8.360 nan 0.000 0.453 217 L N -0.123 121.122 121.223 0.036 0.000 2.492 217 L HA 0.268 4.608 4.340 -0.001 0.000 0.223 217 L C 1.472 178.379 176.870 0.062 0.000 1.132 217 L CA 1.374 56.239 54.840 0.041 0.000 0.850 217 L CB -0.580 41.508 42.059 0.048 0.000 0.966 217 L HN 0.433 nan 8.230 nan 0.000 0.454 218 G N -1.125 107.713 108.800 0.063 0.000 2.246 218 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.273 218 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.273 218 G C 0.110 175.038 174.900 0.046 0.000 1.055 218 G CA 0.277 45.407 45.100 0.050 0.000 0.851 218 G HN 0.307 nan 8.290 nan 0.000 0.500 219 Y N -0.147 120.112 120.300 -0.069 0.000 2.377 219 Y HA 0.460 5.010 4.550 -0.001 0.000 0.330 219 Y C 0.346 176.158 175.900 -0.146 0.000 1.108 219 Y CA -0.250 57.789 58.100 -0.102 0.000 1.308 219 Y CB 1.197 39.600 38.460 -0.094 0.000 1.216 219 Y HN 0.167 nan 8.280 nan 0.000 0.518 220 V N 6.378 125.852 119.914 -0.734 0.000 2.407 220 V HA 0.797 4.916 4.120 -0.001 0.000 0.291 220 V C 0.210 175.846 176.094 -0.763 0.000 1.018 220 V CA 0.153 62.041 62.300 -0.686 0.000 0.842 220 V CB 0.611 31.892 31.823 -0.903 0.000 0.996 220 V HN 1.147 nan 8.190 nan 0.000 0.426 221 G N 3.746 112.300 108.800 -0.409 0.000 2.298 221 G HA2 0.082 4.042 3.960 -0.001 0.000 0.309 221 G HA3 0.082 4.042 3.960 -0.001 0.000 0.309 221 G C -1.128 173.929 174.900 0.262 0.000 1.279 221 G CA -0.438 44.559 45.100 -0.172 0.000 1.042 221 G HN 0.601 nan 8.290 nan 0.000 0.480 222 V N 1.207 121.444 119.914 0.539 0.000 2.546 222 V HA 0.680 4.800 4.120 -0.001 0.000 0.284 222 V C 0.622 176.893 176.094 0.294 0.000 1.050 222 V CA 0.487 62.987 62.300 0.334 0.000 0.981 222 V CB 1.286 33.225 31.823 0.193 0.000 0.990 222 V HN 0.915 nan 8.190 nan 0.000 0.474 223 M N 4.764 124.413 119.600 0.082 0.000 2.433 223 M HA 0.793 5.273 4.480 -0.001 0.000 0.290 223 M C -0.988 175.244 176.300 -0.114 0.000 1.173 223 M CA -0.416 54.801 55.300 -0.137 0.000 0.905 223 M CB 2.078 34.403 32.600 -0.458 0.000 1.692 223 M HN 0.669 nan 8.290 nan 0.000 0.462 224 A N 4.972 127.687 122.820 -0.175 0.000 2.355 224 A HA 0.847 5.167 4.320 -0.001 0.000 0.324 224 A C -1.225 176.194 177.584 -0.274 0.000 1.117 224 A CA -0.813 51.087 52.037 -0.228 0.000 0.785 224 A CB 1.529 20.279 19.000 -0.416 0.000 1.254 224 A HN 0.985 nan 8.150 nan 0.000 0.453 225 M N 2.454 121.908 119.600 -0.243 0.000 2.142 225 M HA 0.427 4.906 4.480 -0.001 0.000 0.299 225 M C -1.249 174.880 176.300 -0.286 0.000 0.960 225 M CA -0.083 55.066 55.300 -0.251 0.000 0.920 225 M CB 1.235 33.710 32.600 -0.207 0.000 1.541 225 M HN 0.753 nan 8.290 nan 0.000 0.429 226 E N 4.019 124.023 120.200 -0.326 0.000 2.216 226 E HA 0.525 4.874 4.350 -0.001 0.000 0.279 226 E C -1.148 175.173 176.600 -0.464 0.000 0.997 226 E CA -0.648 55.540 56.400 -0.355 0.000 0.817 226 E CB 1.803 31.301 29.700 -0.337 0.000 1.096 226 E HN 0.754 nan 8.360 nan 0.000 0.393 227 C N 2.010 121.016 119.300 -0.490 0.000 3.154 227 C HA 0.567 5.026 4.460 -0.001 0.000 0.312 227 C C -0.990 173.594 174.990 -0.676 0.000 1.349 227 C CA -0.955 57.720 59.018 -0.571 0.000 1.518 227 C CB 0.727 28.279 27.740 -0.312 0.000 1.934 227 C HN 0.626 nan 8.230 nan 0.000 0.462 228 F N 0.693 120.517 119.950 -0.210 0.000 2.480 228 F HA 0.587 5.114 4.527 -0.001 0.000 0.329 228 F C 0.159 175.922 175.800 -0.061 0.000 1.091 228 F CA -0.869 56.992 58.000 -0.232 0.000 0.972 228 F CB 1.100 39.997 39.000 -0.173 0.000 1.150 228 F HN 0.165 nan 8.300 nan 0.000 0.467 229 V N 2.401 122.456 119.914 0.235 0.000 2.406 229 V HA 0.547 4.667 4.120 -0.001 0.000 0.272 229 V C 0.173 176.414 176.094 0.245 0.000 1.043 229 V CA -0.330 62.084 62.300 0.190 0.000 0.915 229 V CB 0.898 32.823 31.823 0.170 0.000 0.988 229 V HN 0.958 nan 8.190 nan 0.000 0.466 230 T N 2.858 117.514 114.554 0.170 0.000 2.742 230 T HA 0.549 4.899 4.350 -0.001 0.000 0.282 230 T C -2.158 172.594 174.700 0.087 0.000 1.025 230 T CA -1.683 60.503 62.100 0.144 0.000 1.020 230 T CB 1.981 70.932 68.868 0.137 0.000 1.317 230 T HN 0.308 nan 8.240 nan 0.000 0.538 231 P HA 0.023 nan 4.420 nan 0.000 0.219 231 P C 0.782 178.103 177.300 0.035 0.000 1.150 231 P CA 0.923 64.047 63.100 0.041 0.000 0.814 231 P CB 0.044 31.761 31.700 0.029 0.000 0.787 232 Q N 0.157 119.980 119.800 0.039 0.000 2.640 232 Q HA 0.411 4.750 4.340 -0.001 0.000 0.389 232 Q C 0.424 176.443 176.000 0.033 0.000 1.012 232 Q CA -0.075 55.747 55.803 0.032 0.000 1.060 232 Q CB -0.292 28.464 28.738 0.029 0.000 1.332 232 Q HN 0.095 nan 8.270 nan 0.000 0.418 233 G N 0.979 109.798 108.800 0.032 0.000 2.681 233 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 233 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 233 G C -0.818 174.103 174.900 0.035 0.000 1.353 233 G CA -0.526 44.588 45.100 0.023 0.000 0.872 233 G HN 0.432 nan 8.290 nan 0.000 0.557 234 L N -0.421 120.806 121.223 0.007 0.000 2.371 234 L HA 0.621 4.960 4.340 -0.001 0.000 0.272 234 L C 0.037 176.898 176.870 -0.016 0.000 1.124 234 L CA -0.795 54.040 54.840 -0.009 0.000 0.816 234 L CB 1.025 43.046 42.059 -0.063 0.000 1.129 234 L HN 0.476 nan 8.230 nan 0.000 0.448 235 L N 3.912 125.136 121.223 0.001 0.000 2.362 235 L HA 0.479 4.819 4.340 -0.001 0.000 0.275 235 L C -0.146 176.630 176.870 -0.155 0.000 0.998 235 L CA -0.252 54.584 54.840 -0.006 0.000 0.820 235 L CB 1.824 43.990 42.059 0.178 0.000 1.270 235 L HN 0.340 nan 8.230 nan 0.000 0.415 236 I N 3.138 123.535 120.570 -0.288 0.000 2.533 236 I HA 0.070 4.240 4.170 -0.001 0.000 0.284 236 I C 1.213 177.082 176.117 -0.413 0.000 1.109 236 I CA 0.289 61.289 61.300 -0.500 0.000 1.412 236 I CB 0.478 37.919 38.000 -0.932 0.000 1.396 236 I HN 0.777 nan 8.210 nan 0.000 0.543 237 N N 4.918 123.339 118.700 -0.464 0.000 2.517 237 N HA 0.102 4.842 4.740 -0.001 0.000 0.202 237 N C 0.322 175.735 175.510 -0.161 0.000 1.042 237 N CA 0.206 53.039 53.050 -0.361 0.000 0.952 237 N CB 0.839 38.777 38.487 -0.915 0.000 1.211 237 N HN 0.665 nan 8.380 nan 0.000 0.458 238 E N -0.108 119.959 120.200 -0.223 0.000 2.433 238 E HA 0.364 4.714 4.350 -0.001 0.000 0.278 238 E C -1.972 174.556 176.600 -0.121 0.000 0.976 238 E CA -0.722 55.630 56.400 -0.080 0.000 0.793 238 E CB 1.994 31.628 29.700 -0.111 0.000 1.311 238 E HN 0.036 nan 8.360 nan 0.000 0.460 239 L N 1.076 122.270 121.223 -0.049 0.000 2.354 239 L HA 0.732 5.071 4.340 -0.001 0.000 0.269 239 L C -1.006 175.793 176.870 -0.119 0.000 1.005 239 L CA -0.559 54.217 54.840 -0.107 0.000 0.819 239 L CB 1.738 43.768 42.059 -0.049 0.000 1.311 239 L HN 0.615 nan 8.230 nan 0.000 0.423 240 A N 4.132 126.854 122.820 -0.163 0.000 2.353 240 A HA 0.777 5.097 4.320 -0.001 0.000 0.299 240 A C -2.524 174.996 177.584 -0.107 0.000 1.089 240 A CA -1.125 50.861 52.037 -0.085 0.000 0.736 240 A CB 1.372 20.353 19.000 -0.033 0.000 1.195 240 A HN 0.466 nan 8.150 nan 0.000 0.447 241 P HA 0.277 nan 4.420 nan 0.000 0.212 241 P C -0.520 176.892 177.300 0.186 0.000 1.816 241 P CA 0.083 63.150 63.100 -0.056 0.000 0.944 241 P CB -0.671 30.956 31.700 -0.121 0.000 1.896 242 R N -1.611 118.942 120.500 0.089 0.000 3.000 242 R HA 0.367 4.706 4.340 -0.001 0.000 0.280 242 R C -0.869 175.392 176.300 -0.066 0.000 0.950 242 R CA -1.048 55.062 56.100 0.015 0.000 0.822 242 R CB -0.365 29.991 30.300 0.092 0.000 1.445 242 R HN -0.163 nan 8.270 nan 0.000 0.492 243 V N -0.865 118.940 119.914 -0.181 0.000 2.872 243 V HA 0.314 4.434 4.120 -0.001 0.000 0.307 243 V C 0.073 176.134 176.094 -0.055 0.000 1.072 243 V CA 0.217 62.389 62.300 -0.213 0.000 1.148 243 V CB 0.533 32.120 31.823 -0.393 0.000 0.954 243 V HN 0.751 nan 8.190 nan 0.000 0.490 244 H N 2.651 121.591 119.070 -0.217 0.000 2.768 244 H HA 0.314 4.870 4.556 -0.000 0.000 0.371 244 H C 0.733 175.855 175.328 -0.342 0.000 1.151 244 H CA -0.160 55.774 56.048 -0.190 0.000 1.165 244 H CB 2.259 31.925 29.762 -0.160 0.000 1.722 244 H HN 0.886 nan 8.280 nan 0.000 0.543 245 N N 0.965 119.053 118.700 -1.021 0.000 2.137 245 N HA -0.223 4.517 4.740 -0.001 0.000 0.190 245 N C 1.502 176.500 175.510 -0.852 0.000 1.017 245 N CA 1.738 54.060 53.050 -1.213 0.000 0.859 245 N CB 0.151 38.167 38.487 -0.784 0.000 1.002 245 N HN 0.568 nan 8.380 nan 0.000 0.428 246 S N -1.403 114.020 115.700 -0.461 0.000 2.547 246 S HA 0.026 4.495 4.470 -0.001 0.000 0.235 246 S C 1.562 176.148 174.600 -0.023 0.000 0.980 246 S CA 0.673 58.829 58.200 -0.074 0.000 0.941 246 S CB 0.123 63.421 63.200 0.163 0.000 0.763 246 S HN 0.368 nan 8.310 nan 0.000 0.532 247 G N -0.239 108.435 108.800 -0.210 0.000 3.126 247 G HA2 0.163 4.123 3.960 -0.001 0.000 0.224 247 G HA3 0.163 4.123 3.960 -0.001 0.000 0.224 247 G C 0.832 175.449 174.900 -0.471 0.000 1.142 247 G CA -0.294 44.546 45.100 -0.433 0.000 0.759 247 G HN 0.474 nan 8.290 nan 0.000 0.550 248 H N 0.693 119.547 119.070 -0.360 0.000 2.387 248 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 248 H C 2.344 177.551 175.328 -0.201 0.000 1.099 248 H CA 0.973 56.844 56.048 -0.295 0.000 1.315 248 H CB -0.386 29.048 29.762 -0.547 0.000 1.380 248 H HN 0.820 nan 8.280 nan 0.000 0.513 249 W N 1.766 123.064 121.300 -0.003 0.000 2.341 249 W HA -0.199 4.461 4.660 -0.001 0.000 0.283 249 W C 1.313 177.805 176.519 -0.045 0.000 1.215 249 W CA 1.547 58.892 57.345 -0.001 0.000 1.211 249 W CB -1.318 28.137 29.460 -0.009 0.000 1.131 249 W HN 0.237 nan 8.180 nan 0.000 0.552 250 T N -0.805 113.234 114.554 -0.858 0.000 2.977 250 T HA -0.226 4.123 4.350 -0.001 0.000 0.271 250 T C 1.667 176.206 174.700 -0.270 0.000 1.105 250 T CA 1.687 63.247 62.100 -0.900 0.000 1.116 250 T CB -0.556 67.519 68.868 -1.320 0.000 0.878 250 T HN 0.354 nan 8.240 nan 0.000 0.509 251 Q N 1.324 121.050 119.800 -0.123 0.000 2.096 251 Q HA -0.080 4.259 4.340 -0.001 0.000 0.204 251 Q C 1.619 177.620 176.000 0.001 0.000 0.982 251 Q CA 1.937 57.726 55.803 -0.023 0.000 0.850 251 Q CB -0.161 28.530 28.738 -0.079 0.000 0.901 251 Q HN 0.747 nan 8.270 nan 0.000 0.422 252 N N -2.090 116.619 118.700 0.016 0.000 2.227 252 N HA 0.090 4.830 4.740 -0.001 0.000 0.196 252 N C 0.934 176.492 175.510 0.080 0.000 1.142 252 N CA 0.441 53.467 53.050 -0.040 0.000 0.887 252 N CB 0.946 39.237 38.487 -0.327 0.000 1.022 252 N HN 0.132 nan 8.380 nan 0.000 0.500 253 G N -0.705 108.231 108.800 0.226 0.000 3.126 253 G HA2 0.576 4.536 3.960 -0.001 0.000 0.224 253 G HA3 0.576 4.536 3.960 -0.001 0.000 0.224 253 G C 0.037 175.187 174.900 0.417 0.000 1.142 253 G CA 0.033 45.362 45.100 0.381 0.000 0.759 253 G HN 0.314 nan 8.290 nan 0.000 0.550 254 A N -0.077 122.889 122.820 0.244 0.000 2.469 254 A HA 0.648 4.968 4.320 -0.001 0.000 0.299 254 A C 1.276 178.952 177.584 0.152 0.000 1.098 254 A CA 0.424 52.603 52.037 0.237 0.000 0.737 254 A CB 1.087 20.218 19.000 0.217 0.000 1.312 254 A HN 0.506 nan 8.150 nan 0.000 0.414 255 S N 0.107 115.894 115.700 0.145 0.000 2.447 255 S HA 0.113 4.582 4.470 -0.001 0.000 0.233 255 S C 0.385 175.035 174.600 0.083 0.000 1.006 255 S CA 1.083 59.342 58.200 0.099 0.000 0.957 255 S CB -0.550 62.699 63.200 0.081 0.000 0.773 255 S HN 0.533 nan 8.310 nan 0.000 0.507 256 I N 2.156 122.788 120.570 0.103 0.000 2.500 256 I HA 0.323 4.493 4.170 -0.001 0.000 0.286 256 I C 0.004 176.198 176.117 0.129 0.000 1.063 256 I CA -0.628 60.729 61.300 0.094 0.000 1.062 256 I CB 2.317 40.353 38.000 0.060 0.000 1.223 256 I HN 0.196 nan 8.210 nan 0.000 0.435 257 S N 4.187 119.936 115.700 0.082 0.000 2.645 257 S HA 0.172 4.642 4.470 -0.001 0.000 0.266 257 S C 1.059 175.663 174.600 0.006 0.000 1.258 257 S CA -0.376 57.832 58.200 0.013 0.000 0.990 257 S CB 1.240 64.481 63.200 0.070 0.000 0.967 257 S HN 0.785 nan 8.310 nan 0.000 0.556 258 Q N 0.066 119.719 119.800 -0.244 0.000 2.226 258 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 258 Q C 1.244 177.078 176.000 -0.278 0.000 0.975 258 Q CA 1.454 57.070 55.803 -0.311 0.000 0.866 258 Q CB -0.661 27.731 28.738 -0.576 0.000 0.915 258 Q HN 0.732 nan 8.270 nan 0.000 0.440 259 F N 1.697 121.637 119.950 -0.017 0.000 2.128 259 F HA -0.024 4.503 4.527 -0.000 0.000 0.295 259 F C 2.389 178.220 175.800 0.052 0.000 1.100 259 F CA 1.254 59.262 58.000 0.013 0.000 1.260 259 F CB -0.298 38.675 39.000 -0.045 0.000 1.009 259 F HN 0.079 nan 8.300 nan 0.000 0.476 260 E N 0.155 120.476 120.200 0.201 0.000 2.051 260 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 260 E C 2.211 178.859 176.600 0.079 0.000 0.991 260 E CA 1.131 57.601 56.400 0.117 0.000 0.799 260 E CB -0.413 29.341 29.700 0.092 0.000 0.748 260 E HN 0.201 nan 8.360 nan 0.000 0.449 261 L N 0.580 121.848 121.223 0.075 0.000 2.012 261 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 261 L C 2.360 179.250 176.870 0.033 0.000 1.073 261 L CA 2.062 56.926 54.840 0.040 0.000 0.748 261 L CB -0.625 41.469 42.059 0.058 0.000 0.891 261 L HN 0.196 nan 8.230 nan 0.000 0.431 262 H N -1.117 117.947 119.070 -0.009 0.000 2.353 262 H HA -0.140 4.416 4.556 -0.001 0.000 0.300 262 H C 2.091 177.422 175.328 0.004 0.000 1.090 262 H CA 2.135 58.179 56.048 -0.007 0.000 1.327 262 H CB -0.140 29.630 29.762 0.013 0.000 1.383 262 H HN 0.337 nan 8.280 nan 0.000 0.508 263 L N -0.484 120.744 121.223 0.009 0.000 2.093 263 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 263 L C 2.695 179.530 176.870 -0.059 0.000 1.085 263 L CA 1.243 56.064 54.840 -0.032 0.000 0.755 263 L CB -0.289 41.795 42.059 0.040 0.000 0.904 263 L HN 0.215 nan 8.230 nan 0.000 0.435 264 R N 0.043 120.519 120.500 -0.039 0.000 2.070 264 R HA -0.136 4.204 4.340 -0.001 0.000 0.233 264 R C 2.506 178.773 176.300 -0.055 0.000 1.137 264 R CA 1.445 57.527 56.100 -0.030 0.000 0.945 264 R CB -0.642 29.645 30.300 -0.021 0.000 0.845 264 R HN 0.337 nan 8.270 nan 0.000 0.430 265 A N 1.888 124.635 122.820 -0.122 0.000 1.873 265 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 265 A C 2.228 179.693 177.584 -0.199 0.000 1.193 265 A CA 2.004 53.928 52.037 -0.189 0.000 0.629 265 A CB -0.900 17.933 19.000 -0.279 0.000 0.826 265 A HN 0.528 nan 8.150 nan 0.000 0.447 266 I N -2.260 118.167 120.570 -0.237 0.000 2.830 266 I HA -0.058 4.111 4.170 -0.001 0.000 0.263 266 I C 1.635 177.834 176.117 0.137 0.000 1.230 266 I CA 1.812 63.052 61.300 -0.101 0.000 1.480 266 I CB -0.576 37.307 38.000 -0.195 0.000 1.095 266 I HN 0.328 nan 8.210 nan 0.000 0.455 267 T N -3.508 111.095 114.554 0.081 0.000 3.145 267 T HA 0.171 4.521 4.350 -0.001 0.000 0.255 267 T C 0.594 175.359 174.700 0.109 0.000 1.039 267 T CA 0.116 62.271 62.100 0.091 0.000 0.928 267 T CB -0.226 68.667 68.868 0.041 0.000 1.029 267 T HN 0.380 nan 8.240 nan 0.000 0.554 268 D N 0.033 120.549 120.400 0.193 0.000 2.907 268 D HA -0.107 4.533 4.640 -0.001 0.000 0.226 268 D C -0.444 175.905 176.300 0.081 0.000 1.141 268 D CA 0.232 54.339 54.000 0.179 0.000 0.779 268 D CB -1.595 39.261 40.800 0.094 0.000 1.095 268 D HN 0.342 nan 8.370 nan 0.000 0.430 269 L N -0.017 121.237 121.223 0.051 0.000 2.469 269 L HA 0.552 4.891 4.340 -0.001 0.000 0.253 269 L C -1.360 175.519 176.870 0.015 0.000 1.143 269 L CA -1.442 53.413 54.840 0.025 0.000 0.804 269 L CB -0.465 41.602 42.059 0.014 0.000 1.214 269 L HN -0.121 nan 8.230 nan 0.000 0.476 270 P HA 0.185 nan 4.420 nan 0.000 0.271 270 P C -0.733 176.556 177.300 -0.017 0.000 1.218 270 P CA -0.095 63.004 63.100 -0.002 0.000 0.780 270 P CB 0.518 32.217 31.700 -0.001 0.000 0.901 271 L N 4.185 125.389 121.223 -0.030 0.000 2.678 271 L HA 0.369 4.709 4.340 -0.001 0.000 0.250 271 L C -2.212 174.617 176.870 -0.067 0.000 1.455 271 L CA -1.567 53.239 54.840 -0.057 0.000 0.823 271 L CB 0.462 42.477 42.059 -0.075 0.000 1.107 271 L HN 0.275 nan 8.230 nan 0.000 0.514 272 P HA 0.183 nan 4.420 nan 0.000 0.277 272 P C -0.898 176.355 177.300 -0.079 0.000 1.271 272 P CA -0.522 62.547 63.100 -0.050 0.000 0.795 272 P CB 0.608 32.292 31.700 -0.027 0.000 1.101 273 Q N 1.034 120.790 119.800 -0.073 0.000 2.296 273 Q HA 0.285 4.624 4.340 -0.001 0.000 0.262 273 Q C -2.232 173.721 176.000 -0.078 0.000 0.981 273 Q CA -1.597 54.146 55.803 -0.100 0.000 0.905 273 Q CB -0.506 28.199 28.738 -0.054 0.000 1.186 273 Q HN 0.229 nan 8.270 nan 0.000 0.399 274 P HA 0.069 nan 4.420 nan 0.000 0.270 274 P C -1.191 176.127 177.300 0.030 0.000 1.223 274 P CA -0.324 62.750 63.100 -0.042 0.000 0.785 274 P CB 0.688 32.350 31.700 -0.062 0.000 0.923 275 V N 2.434 122.399 119.914 0.084 0.000 2.398 275 V HA 0.295 4.414 4.120 -0.001 0.000 0.286 275 V C -0.054 176.142 176.094 0.170 0.000 1.026 275 V CA -0.488 61.876 62.300 0.107 0.000 0.868 275 V CB 1.860 33.734 31.823 0.084 0.000 0.982 275 V HN 0.200 nan 8.190 nan 0.000 0.443 276 V N 5.075 125.105 119.914 0.193 0.000 2.407 276 V HA 0.433 4.552 4.120 -0.001 0.000 0.291 276 V C 0.411 176.603 176.094 0.164 0.000 1.018 276 V CA -0.505 61.940 62.300 0.241 0.000 0.842 276 V CB 1.551 33.575 31.823 0.334 0.000 0.996 276 V HN 0.852 nan 8.190 nan 0.000 0.426 277 N N 2.719 121.503 118.700 0.139 0.000 2.414 277 N HA 0.147 4.887 4.740 -0.001 0.000 0.177 277 N C 0.211 175.775 175.510 0.091 0.000 1.062 277 N CA 0.422 53.534 53.050 0.104 0.000 0.890 277 N CB 0.474 39.015 38.487 0.090 0.000 1.070 277 N HN 0.611 nan 8.380 nan 0.000 0.454 278 N N 0.314 119.066 118.700 0.087 0.000 2.509 278 N HA 0.438 5.177 4.740 -0.001 0.000 0.280 278 N C -2.823 172.678 175.510 -0.015 0.000 1.306 278 N CA -1.163 51.918 53.050 0.052 0.000 0.782 278 N CB 1.510 40.024 38.487 0.045 0.000 1.493 278 N HN -0.114 nan 8.380 nan 0.000 0.498 279 P HA 0.341 nan 4.420 nan 0.000 0.276 279 P C -0.778 176.395 177.300 -0.212 0.000 1.244 279 P CA -0.151 62.814 63.100 -0.225 0.000 0.801 279 P CB 0.755 32.375 31.700 -0.133 0.000 1.006 280 S N -0.224 115.265 115.700 -0.352 0.000 2.564 280 S HA 0.605 5.075 4.470 -0.001 0.000 0.274 280 S C -0.937 173.546 174.600 -0.195 0.000 1.124 280 S CA -0.616 57.458 58.200 -0.212 0.000 0.869 280 S CB 1.598 64.704 63.200 -0.157 0.000 1.105 280 S HN 0.191 nan 8.310 nan 0.000 0.472 281 V N 2.702 122.598 119.914 -0.031 0.000 2.577 281 V HA 0.530 4.650 4.120 -0.001 0.000 0.303 281 V C -0.623 175.546 176.094 0.125 0.000 1.042 281 V CA -0.474 61.848 62.300 0.037 0.000 0.872 281 V CB 1.770 33.627 31.823 0.057 0.000 0.998 281 V HN 0.924 nan 8.190 nan 0.000 0.423 282 M N 5.950 125.649 119.600 0.165 0.000 2.294 282 M HA 0.673 5.153 4.480 -0.001 0.000 0.335 282 M C -1.795 174.617 176.300 0.187 0.000 1.079 282 M CA -0.542 54.891 55.300 0.221 0.000 0.982 282 M CB 1.546 34.287 32.600 0.234 0.000 1.651 282 M HN 0.604 nan 8.290 nan 0.000 0.437 283 I N 4.387 125.067 120.570 0.183 0.000 2.410 283 I HA 0.284 4.453 4.170 -0.001 0.000 0.286 283 I C -0.561 175.658 176.117 0.169 0.000 1.009 283 I CA -0.734 60.655 61.300 0.148 0.000 1.111 283 I CB 1.791 39.837 38.000 0.077 0.000 1.262 283 I HN 0.651 nan 8.210 nan 0.000 0.443 284 N N 6.411 125.211 118.700 0.166 0.000 2.520 284 N HA 0.372 5.111 4.740 -0.001 0.000 0.273 284 N C -0.870 174.768 175.510 0.214 0.000 1.155 284 N CA -0.064 53.093 53.050 0.178 0.000 0.967 284 N CB 1.033 39.581 38.487 0.101 0.000 1.092 284 N HN 0.422 nan 8.380 nan 0.000 0.457 285 L N 4.009 125.337 121.223 0.174 0.000 2.259 285 L HA 0.451 4.791 4.340 -0.001 0.000 0.288 285 L C -0.180 176.803 176.870 0.188 0.000 1.051 285 L CA -0.383 54.580 54.840 0.206 0.000 0.824 285 L CB 0.343 42.488 42.059 0.143 0.000 1.206 285 L HN 0.343 nan 8.230 nan 0.000 0.429 286 I N 2.651 123.374 120.570 0.256 0.000 2.355 286 I HA 0.327 4.497 4.170 -0.001 0.000 0.288 286 I C 1.167 177.390 176.117 0.177 0.000 0.999 286 I CA -0.196 61.191 61.300 0.145 0.000 1.163 286 I CB 1.780 39.804 38.000 0.041 0.000 1.316 286 I HN 0.771 nan 8.210 nan 0.000 0.454 287 G N 3.986 112.868 108.800 0.136 0.000 2.380 287 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.298 287 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.298 287 G C 0.138 175.157 174.900 0.198 0.000 0.989 287 G CA 0.603 45.786 45.100 0.137 0.000 0.836 287 G HN 0.551 nan 8.290 nan 0.000 0.511 288 S N -0.373 115.495 115.700 0.281 0.000 2.621 288 S HA 0.590 5.059 4.470 -0.001 0.000 0.302 288 S C -0.278 174.540 174.600 0.364 0.000 1.093 288 S CA -0.896 57.496 58.200 0.321 0.000 1.017 288 S CB 1.854 65.287 63.200 0.387 0.000 1.077 288 S HN 0.268 nan 8.310 nan 0.000 0.517 289 D N 1.301 121.841 120.400 0.234 0.000 2.283 289 D HA 0.321 4.960 4.640 -0.001 0.000 0.248 289 D C -0.076 176.151 176.300 -0.121 0.000 1.072 289 D CA -0.331 53.738 54.000 0.114 0.000 0.929 289 D CB 1.269 42.052 40.800 -0.028 0.000 1.182 289 D HN 0.216 nan 8.370 nan 0.000 0.433 290 V N 2.344 121.907 119.914 -0.584 0.000 2.673 290 V HA 0.053 4.173 4.120 -0.001 0.000 0.303 290 V C 0.650 176.018 176.094 -1.210 0.000 1.046 290 V CA -0.113 61.523 62.300 -1.107 0.000 1.126 290 V CB 0.305 31.171 31.823 -1.596 0.000 0.934 290 V HN 0.447 nan 8.190 nan 0.000 0.487 291 N N 2.527 120.088 118.700 -1.899 0.000 2.617 291 N HA 0.287 5.027 4.740 -0.001 0.000 0.263 291 N C 0.024 174.765 175.510 -1.281 0.000 1.074 291 N CA -0.608 51.474 53.050 -1.612 0.000 0.841 291 N CB 0.647 38.056 38.487 -1.797 0.000 1.221 291 N HN 0.515 nan 8.380 nan 0.000 0.529 292 Y N 0.705 120.633 120.300 -0.619 0.000 2.639 292 Y HA -0.122 4.427 4.550 -0.001 0.000 0.289 292 Y C 1.349 177.089 175.900 -0.268 0.000 1.155 292 Y CA 0.686 58.573 58.100 -0.355 0.000 1.379 292 Y CB 0.021 38.327 38.460 -0.258 0.000 0.967 292 Y HN 0.496 nan 8.280 nan 0.000 0.569 293 D N -1.441 118.793 120.400 -0.275 0.000 2.219 293 D HA -0.164 4.476 4.640 -0.001 0.000 0.205 293 D C 1.664 177.965 176.300 0.002 0.000 0.970 293 D CA 0.838 54.749 54.000 -0.149 0.000 0.851 293 D CB -0.323 40.360 40.800 -0.195 0.000 0.943 293 D HN 0.328 nan 8.370 nan 0.000 0.488 294 W N 0.227 121.481 121.300 -0.076 0.000 2.364 294 W HA -0.084 4.576 4.660 -0.000 0.000 0.281 294 W C 1.354 177.838 176.519 -0.059 0.000 1.219 294 W CA 0.220 57.518 57.345 -0.078 0.000 1.220 294 W CB -0.862 28.532 29.460 -0.111 0.000 1.127 294 W HN 0.079 nan 8.180 nan 0.000 0.556 295 L N 0.828 122.160 121.223 0.183 0.000 2.610 295 L HA -0.085 4.254 4.340 -0.001 0.000 0.232 295 L C 2.065 178.957 176.870 0.037 0.000 1.149 295 L CA 1.212 56.107 54.840 0.090 0.000 0.872 295 L CB -1.077 41.036 42.059 0.090 0.000 0.992 295 L HN 0.021 nan 8.230 nan 0.000 0.447 296 K N -0.707 119.717 120.400 0.040 0.000 2.418 296 K HA 0.096 4.415 4.320 -0.001 0.000 0.195 296 K C 0.286 176.888 176.600 0.004 0.000 1.035 296 K CA 0.303 56.596 56.287 0.011 0.000 1.003 296 K CB 0.063 32.566 32.500 0.004 0.000 0.793 296 K HN 0.204 nan 8.250 nan 0.000 0.494 297 L N 3.387 124.616 121.223 0.011 0.000 2.255 297 L HA 0.201 4.540 4.340 -0.001 0.000 0.289 297 L C -1.630 175.217 176.870 -0.039 0.000 1.046 297 L CA -2.021 52.814 54.840 -0.009 0.000 0.816 297 L CB 1.050 43.111 42.059 0.003 0.000 1.197 297 L HN -0.118 nan 8.230 nan 0.000 0.427 298 P HA -0.121 nan 4.420 nan 0.000 0.225 298 P C 1.398 178.622 177.300 -0.126 0.000 1.148 298 P CA 1.003 64.058 63.100 -0.076 0.000 0.779 298 P CB 0.382 32.051 31.700 -0.052 0.000 0.780 299 L N -1.285 119.876 121.223 -0.104 0.000 2.418 299 L HA 0.039 4.378 4.340 -0.001 0.000 0.218 299 L C 0.856 177.620 176.870 -0.177 0.000 1.125 299 L CA 0.144 54.917 54.840 -0.112 0.000 0.835 299 L CB -0.243 41.786 42.059 -0.049 0.000 0.953 299 L HN -0.217 nan 8.230 nan 0.000 0.454 300 V N 0.653 120.471 119.914 -0.160 0.000 2.555 300 V HA 0.027 4.147 4.120 -0.001 0.000 0.286 300 V C -0.054 175.899 176.094 -0.234 0.000 1.044 300 V CA -0.157 62.074 62.300 -0.116 0.000 1.026 300 V CB 0.572 32.366 31.823 -0.048 0.000 0.981 300 V HN 0.169 nan 8.190 nan 0.000 0.480 301 H N 5.036 124.115 119.070 0.015 0.000 2.638 301 H HA 0.353 4.908 4.556 -0.000 0.000 0.317 301 H C -0.528 174.723 175.328 -0.128 0.000 1.006 301 H CA -0.746 55.279 56.048 -0.038 0.000 1.222 301 H CB 1.996 31.794 29.762 0.060 0.000 1.419 301 H HN 0.480 nan 8.280 nan 0.000 0.489 302 L N 4.905 126.062 121.223 -0.110 0.000 2.276 302 L HA 0.215 4.554 4.340 -0.001 0.000 0.286 302 L C -0.352 176.271 176.870 -0.412 0.000 1.061 302 L CA -0.221 54.529 54.840 -0.148 0.000 0.807 302 L CB 0.395 42.461 42.059 0.011 0.000 1.177 302 L HN 0.553 nan 8.230 nan 0.000 0.429 303 H N 5.812 124.759 119.070 -0.204 0.000 2.725 303 H HA 0.122 4.678 4.556 -0.000 0.000 0.283 303 H C -1.332 173.851 175.328 -0.241 0.000 1.110 303 H CA -0.379 55.501 56.048 -0.281 0.000 1.289 303 H CB 0.654 30.017 29.762 -0.665 0.000 1.400 303 H HN 0.695 nan 8.280 nan 0.000 0.493 304 W N 4.120 125.319 121.300 -0.169 0.000 2.361 304 W HA 0.069 4.729 4.660 -0.000 0.000 0.309 304 W C -0.726 175.789 176.519 -0.007 0.000 1.122 304 W CA -0.618 56.616 57.345 -0.185 0.000 1.208 304 W CB 0.848 30.262 29.460 -0.076 0.000 1.246 304 W HN 0.572 nan 8.180 nan 0.000 0.490 305 Y N 2.520 122.466 120.300 -0.591 0.000 2.546 305 Y HA -0.039 4.510 4.550 -0.001 0.000 0.287 305 Y C 1.146 176.848 175.900 -0.329 0.000 1.158 305 Y CA 0.113 57.987 58.100 -0.376 0.000 1.307 305 Y CB -0.671 37.600 38.460 -0.315 0.000 1.036 305 Y HN 0.461 nan 8.280 nan 0.000 0.532 306 D N 0.138 120.322 120.400 -0.360 0.000 2.800 306 D HA -0.196 4.444 4.640 -0.001 0.000 0.232 306 D C -0.369 175.929 176.300 -0.004 0.000 1.137 306 D CA 0.676 54.686 54.000 0.017 0.000 0.718 306 D CB -0.808 40.072 40.800 0.132 0.000 1.084 306 D HN 0.293 nan 8.370 nan 0.000 0.432 307 K N 0.219 120.547 120.400 -0.119 0.000 2.156 307 K HA 0.395 4.715 4.320 -0.001 0.000 0.254 307 K C 0.019 176.635 176.600 0.026 0.000 0.950 307 K CA -0.839 55.426 56.287 -0.037 0.000 0.849 307 K CB 1.231 33.694 32.500 -0.061 0.000 1.100 307 K HN 0.094 nan 8.250 nan 0.000 0.434 308 E N 1.619 121.848 120.200 0.049 0.000 2.417 308 E HA -0.002 4.348 4.350 -0.001 0.000 0.261 308 E C -0.776 175.869 176.600 0.075 0.000 1.000 308 E CA -0.214 56.230 56.400 0.075 0.000 0.919 308 E CB 0.510 30.244 29.700 0.056 0.000 0.955 308 E HN 0.170 nan 8.360 nan 0.000 0.455 309 V N 5.913 125.897 119.914 0.117 0.000 2.655 309 V HA 0.186 4.305 4.120 -0.001 0.000 0.300 309 V C 0.538 176.684 176.094 0.086 0.000 1.044 309 V CA 0.571 62.943 62.300 0.121 0.000 1.095 309 V CB 0.541 32.474 31.823 0.183 0.000 0.952 309 V HN 0.741 nan 8.190 nan 0.000 0.485 310 R N 3.790 124.337 120.500 0.078 0.000 2.629 310 R HA 0.380 4.719 4.340 -0.001 0.000 0.266 310 R C -3.016 173.322 176.300 0.063 0.000 1.051 310 R CA -1.777 54.361 56.100 0.062 0.000 0.895 310 R CB 2.411 32.739 30.300 0.047 0.000 1.246 310 R HN 0.370 nan 8.270 nan 0.000 0.459 311 P HA 0.048 nan 4.420 nan 0.000 0.268 311 P C 0.584 177.908 177.300 0.039 0.000 1.204 311 P CA 0.736 63.867 63.100 0.051 0.000 0.768 311 P CB 0.690 32.415 31.700 0.042 0.000 0.842 312 G N 2.000 110.822 108.800 0.036 0.000 2.184 312 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.264 312 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.264 312 G C 0.368 175.287 174.900 0.032 0.000 0.975 312 G CA -0.072 45.042 45.100 0.025 0.000 0.642 312 G HN 0.671 nan 8.290 nan 0.000 0.536 313 R N 0.910 121.436 120.500 0.043 0.000 2.312 313 R HA 0.456 4.796 4.340 -0.001 0.000 0.311 313 R C 0.223 176.556 176.300 0.055 0.000 1.004 313 R CA -0.642 55.484 56.100 0.043 0.000 0.902 313 R CB 0.387 30.710 30.300 0.039 0.000 1.073 313 R HN 0.256 nan 8.270 nan 0.000 0.457 314 K N 3.752 124.196 120.400 0.072 0.000 2.338 314 K HA 0.067 4.386 4.320 -0.001 0.000 0.290 314 K C 0.894 177.562 176.600 0.114 0.000 1.069 314 K CA -0.269 56.090 56.287 0.121 0.000 0.941 314 K CB 1.030 33.647 32.500 0.194 0.000 1.023 314 K HN 0.457 nan 8.250 nan 0.000 0.477 315 V N -0.414 119.451 119.914 -0.082 0.000 3.661 315 V HA 0.365 4.485 4.120 -0.001 0.000 0.271 315 V C 0.685 176.094 176.094 -1.142 0.000 1.315 315 V CA 0.538 62.561 62.300 -0.462 0.000 1.072 315 V CB 0.204 31.753 31.823 -0.455 0.000 0.830 315 V HN 0.832 nan 8.190 nan 0.000 0.443 316 G N 0.001 108.221 108.800 -0.966 0.000 2.340 316 G HA2 0.551 4.510 3.960 -0.001 0.000 0.299 316 G HA3 0.551 4.510 3.960 -0.001 0.000 0.299 316 G C -1.488 173.184 174.900 -0.380 0.000 1.291 316 G CA -0.118 44.209 45.100 -1.288 0.000 0.841 316 G HN 1.049 nan 8.290 nan 0.000 0.500 317 H N -1.685 117.275 119.070 -0.184 0.000 3.014 317 H HA 0.735 5.291 4.556 -0.000 0.000 0.337 317 H C -2.176 173.211 175.328 0.098 0.000 1.320 317 H CA -0.914 55.159 56.048 0.043 0.000 1.128 317 H CB 1.541 31.428 29.762 0.207 0.000 1.862 317 H HN 0.533 nan 8.280 nan 0.000 0.536 318 L N 2.301 123.615 121.223 0.151 0.000 2.341 318 L HA 0.380 4.720 4.340 -0.001 0.000 0.278 318 L C -0.373 176.666 176.870 0.281 0.000 1.005 318 L CA -0.588 54.310 54.840 0.097 0.000 0.818 318 L CB 1.368 43.381 42.059 -0.077 0.000 1.259 318 L HN 0.603 nan 8.230 nan 0.000 0.418 319 N N 3.281 122.194 118.700 0.355 0.000 2.372 319 N HA 0.731 5.471 4.740 -0.001 0.000 0.291 319 N C -1.226 174.476 175.510 0.321 0.000 1.024 319 N CA -0.394 52.876 53.050 0.367 0.000 0.873 319 N CB 2.235 40.965 38.487 0.405 0.000 1.206 319 N HN 0.265 nan 8.380 nan 0.000 0.486 320 L N 0.543 121.901 121.223 0.224 0.000 2.386 320 L HA 0.658 4.998 4.340 -0.001 0.000 0.271 320 L C 0.302 177.243 176.870 0.119 0.000 0.993 320 L CA -0.441 54.499 54.840 0.166 0.000 0.819 320 L CB 2.120 44.206 42.059 0.046 0.000 1.294 320 L HN 0.444 nan 8.230 nan 0.000 0.414 321 T N 0.637 115.265 114.554 0.124 0.000 2.982 321 T HA 0.684 5.034 4.350 -0.001 0.000 0.321 321 T C -2.193 172.538 174.700 0.051 0.000 1.229 321 T CA -0.334 61.807 62.100 0.068 0.000 1.044 321 T CB 1.464 70.399 68.868 0.111 0.000 1.184 321 T HN 0.747 nan 8.240 nan 0.000 0.477 322 D N 0.385 120.785 120.400 -0.000 0.000 2.728 322 D HA 0.336 4.976 4.640 -0.001 0.000 0.249 322 D C 0.850 177.141 176.300 -0.014 0.000 1.225 322 D CA 0.058 54.055 54.000 -0.005 0.000 0.748 322 D CB 1.154 41.932 40.800 -0.036 0.000 1.326 322 D HN 0.399 nan 8.370 nan 0.000 0.426 323 S N 0.716 116.418 115.700 0.003 0.000 2.470 323 S HA 0.082 4.551 4.470 -0.001 0.000 0.225 323 S C 0.603 175.202 174.600 -0.002 0.000 1.006 323 S CA 0.137 58.345 58.200 0.013 0.000 0.934 323 S CB -0.055 63.161 63.200 0.026 0.000 0.778 323 S HN 0.460 nan 8.310 nan 0.000 0.517 324 D N 2.428 122.814 120.400 -0.024 0.000 2.411 324 D HA 0.322 4.962 4.640 -0.001 0.000 0.225 324 D C 1.375 177.624 176.300 -0.085 0.000 1.156 324 D CA 0.157 54.136 54.000 -0.035 0.000 0.874 324 D CB 1.164 41.947 40.800 -0.028 0.000 1.034 324 D HN 0.243 nan 8.370 nan 0.000 0.502 325 T N -0.170 114.335 114.554 -0.081 0.000 2.881 325 T HA -0.185 4.165 4.350 -0.001 0.000 0.270 325 T C 1.695 176.285 174.700 -0.183 0.000 1.068 325 T CA 1.333 63.329 62.100 -0.174 0.000 1.131 325 T CB -0.158 68.699 68.868 -0.019 0.000 0.871 325 T HN 0.247 nan 8.240 nan 0.000 0.479 326 S N 1.651 117.297 115.700 -0.090 0.000 2.355 326 S HA -0.002 4.468 4.470 -0.001 0.000 0.222 326 S C 2.108 176.656 174.600 -0.088 0.000 1.031 326 S CA 0.853 59.011 58.200 -0.070 0.000 0.993 326 S CB -0.460 62.719 63.200 -0.034 0.000 0.859 326 S HN 0.520 nan 8.310 nan 0.000 0.453 327 R N 0.571 121.021 120.500 -0.083 0.000 2.096 327 R HA -0.048 4.292 4.340 -0.001 0.000 0.235 327 R C 2.279 178.511 176.300 -0.113 0.000 1.127 327 R CA 1.022 57.076 56.100 -0.077 0.000 0.968 327 R CB -0.407 29.857 30.300 -0.059 0.000 0.861 327 R HN 0.335 nan 8.270 nan 0.000 0.440 328 L N 0.555 121.671 121.223 -0.177 0.000 1.994 328 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 328 L C 2.337 179.045 176.870 -0.269 0.000 1.071 328 L CA 2.571 57.253 54.840 -0.264 0.000 0.745 328 L CB -0.964 40.841 42.059 -0.424 0.000 0.892 328 L HN 0.384 nan 8.230 nan 0.000 0.431 329 T N -2.892 111.498 114.554 -0.272 0.000 2.821 329 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 329 T C 1.933 176.580 174.700 -0.087 0.000 1.046 329 T CA 1.041 63.038 62.100 -0.172 0.000 1.139 329 T CB -0.969 67.837 68.868 -0.104 0.000 0.871 329 T HN 0.356 nan 8.240 nan 0.000 0.454 330 A N 1.959 124.734 122.820 -0.076 0.000 1.883 330 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 330 A C 2.650 180.211 177.584 -0.039 0.000 1.186 330 A CA 2.345 54.356 52.037 -0.044 0.000 0.624 330 A CB -1.652 17.325 19.000 -0.039 0.000 0.822 330 A HN 0.566 nan 8.150 nan 0.000 0.444 331 T N 0.503 115.024 114.554 -0.055 0.000 2.759 331 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 331 T C 1.780 176.460 174.700 -0.035 0.000 1.042 331 T CA 1.529 63.602 62.100 -0.045 0.000 1.140 331 T CB -0.406 68.428 68.868 -0.058 0.000 0.864 331 T HN 0.380 nan 8.240 nan 0.000 0.455 332 L N 0.371 121.567 121.223 -0.044 0.000 2.017 332 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 332 L C 2.772 179.646 176.870 0.006 0.000 1.073 332 L CA 1.386 56.216 54.840 -0.018 0.000 0.745 332 L CB -0.461 41.592 42.059 -0.010 0.000 0.894 332 L HN 0.235 nan 8.230 nan 0.000 0.432 333 E N 0.215 120.417 120.200 0.004 0.000 2.038 333 E HA -0.260 4.090 4.350 -0.001 0.000 0.195 333 E C 2.216 178.829 176.600 0.021 0.000 1.000 333 E CA 1.504 57.914 56.400 0.017 0.000 0.803 333 E CB -0.135 29.572 29.700 0.010 0.000 0.750 333 E HN 0.430 nan 8.360 nan 0.000 0.448 334 A N 0.279 123.106 122.820 0.012 0.000 2.024 334 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 334 A C 2.139 179.744 177.584 0.035 0.000 1.164 334 A CA 1.152 53.201 52.037 0.020 0.000 0.643 334 A CB -0.561 18.445 19.000 0.011 0.000 0.806 334 A HN 0.330 nan 8.150 nan 0.000 0.451 335 L N -1.039 120.200 121.223 0.026 0.000 2.313 335 L HA -0.063 4.277 4.340 -0.001 0.000 0.214 335 L C 2.229 179.126 176.870 0.045 0.000 1.119 335 L CA 0.362 55.220 54.840 0.030 0.000 0.809 335 L CB -0.335 41.706 42.059 -0.030 0.000 0.933 335 L HN 0.368 nan 8.230 nan 0.000 0.449 336 I N 0.616 121.215 120.570 0.048 0.000 2.113 336 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 336 I C -0.413 175.750 176.117 0.077 0.000 1.064 336 I CA 1.940 63.281 61.300 0.067 0.000 1.320 336 I CB -1.352 36.689 38.000 0.069 0.000 1.028 336 I HN 0.235 nan 8.210 nan 0.000 0.406 337 P HA -0.089 nan 4.420 nan 0.000 0.221 337 P C 1.600 178.945 177.300 0.074 0.000 1.150 337 P CA 1.401 64.539 63.100 0.063 0.000 0.800 337 P CB -0.113 31.615 31.700 0.047 0.000 0.787 338 L N -2.140 119.146 121.223 0.104 0.000 2.599 338 L HA 0.112 4.452 4.340 -0.001 0.000 0.230 338 L C 1.099 178.126 176.870 0.262 0.000 1.141 338 L CA 0.236 55.172 54.840 0.160 0.000 0.877 338 L CB -0.535 41.676 42.059 0.254 0.000 1.009 338 L HN -0.062 nan 8.230 nan 0.000 0.447 339 L N -0.367 120.946 121.223 0.150 0.000 2.341 339 L HA 0.508 4.847 4.340 -0.001 0.000 0.267 339 L C -2.247 174.683 176.870 0.099 0.000 1.009 339 L CA -2.072 52.796 54.840 0.046 0.000 0.819 339 L CB 1.990 43.963 42.059 -0.144 0.000 1.323 339 L HN -0.274 nan 8.230 nan 0.000 0.425 340 P HA 0.075 nan 4.420 nan 0.000 0.269 340 P C -2.131 175.374 177.300 0.340 0.000 1.215 340 P CA -1.119 62.144 63.100 0.272 0.000 0.780 340 P CB -0.025 31.884 31.700 0.348 0.000 0.898 341 P HA -0.221 nan 4.420 nan 0.000 0.216 341 P C 0.982 178.368 177.300 0.144 0.000 1.150 341 P CA 1.669 64.862 63.100 0.155 0.000 0.843 341 P CB -0.302 31.459 31.700 0.102 0.000 0.787 342 E N -1.636 118.639 120.200 0.124 0.000 2.333 342 E HA -0.200 4.149 4.350 -0.001 0.000 0.198 342 E C 1.394 177.943 176.600 -0.085 0.000 1.007 342 E CA 0.988 57.382 56.400 -0.011 0.000 0.845 342 E CB -1.048 28.598 29.700 -0.090 0.000 0.766 342 E HN 0.366 nan 8.360 nan 0.000 0.507 343 Y N 0.807 121.138 120.300 0.050 0.000 2.475 343 Y HA 0.145 4.694 4.550 -0.001 0.000 0.289 343 Y C 2.525 178.458 175.900 0.056 0.000 1.121 343 Y CA 0.423 58.551 58.100 0.047 0.000 1.257 343 Y CB -0.168 38.318 38.460 0.043 0.000 1.026 343 Y HN 0.120 nan 8.280 nan 0.000 0.555 344 A N 0.254 123.196 122.820 0.203 0.000 1.884 344 A HA -0.287 4.033 4.320 -0.001 0.000 0.219 344 A C 2.397 180.059 177.584 0.131 0.000 1.197 344 A CA 2.537 54.663 52.037 0.148 0.000 0.637 344 A CB -1.174 17.896 19.000 0.117 0.000 0.827 344 A HN 0.464 nan 8.150 nan 0.000 0.450 345 S N -0.010 115.752 115.700 0.103 0.000 2.359 345 S HA -0.145 4.325 4.470 -0.001 0.000 0.223 345 S C 2.098 176.794 174.600 0.160 0.000 1.039 345 S CA 1.413 59.676 58.200 0.105 0.000 1.042 345 S CB -1.396 61.837 63.200 0.054 0.000 0.915 345 S HN 0.846 nan 8.310 nan 0.000 0.439 346 G N 1.750 110.629 108.800 0.132 0.000 2.446 346 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 346 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 346 G C 1.470 176.561 174.900 0.318 0.000 1.168 346 G CA 1.175 46.389 45.100 0.191 0.000 0.771 346 G HN 0.464 nan 8.290 nan 0.000 0.551 347 V N 0.823 120.876 119.914 0.230 0.000 2.343 347 V HA -0.152 3.968 4.120 -0.001 0.000 0.247 347 V C 2.732 178.934 176.094 0.179 0.000 1.051 347 V CA 1.542 63.959 62.300 0.194 0.000 1.036 347 V CB -0.413 31.495 31.823 0.141 0.000 0.654 347 V HN 0.302 nan 8.190 nan 0.000 0.451 348 I N -1.004 119.673 120.570 0.178 0.000 2.315 348 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 348 I C 2.169 178.380 176.117 0.156 0.000 1.117 348 I CA 1.558 62.944 61.300 0.144 0.000 1.404 348 I CB -0.429 37.651 38.000 0.134 0.000 1.071 348 I HN 0.530 nan 8.210 nan 0.000 0.419 349 W N 1.540 122.875 121.300 0.059 0.000 2.333 349 W HA -0.289 4.370 4.660 -0.001 0.000 0.316 349 W C 2.536 179.092 176.519 0.061 0.000 1.215 349 W CA 2.287 59.663 57.345 0.052 0.000 1.278 349 W CB -0.625 28.863 29.460 0.047 0.000 1.154 349 W HN 0.116 nan 8.180 nan 0.000 0.486 350 A N 0.155 122.978 122.820 0.006 0.000 1.883 350 A HA -0.321 3.999 4.320 -0.001 0.000 0.217 350 A C 2.016 179.555 177.584 -0.076 0.000 1.186 350 A CA 2.193 54.110 52.037 -0.199 0.000 0.624 350 A CB -1.288 17.789 19.000 0.129 0.000 0.822 350 A HN 0.578 nan 8.150 nan 0.000 0.444 351 Q N 0.044 119.880 119.800 0.061 0.000 2.096 351 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 351 Q C 2.266 178.313 176.000 0.078 0.000 0.982 351 Q CA 2.282 58.165 55.803 0.132 0.000 0.850 351 Q CB -0.245 28.544 28.738 0.084 0.000 0.901 351 Q HN 0.843 nan 8.270 nan 0.000 0.422 352 S N -0.114 115.555 115.700 -0.051 0.000 2.462 352 S HA -0.152 4.318 4.470 -0.001 0.000 0.243 352 S C 1.455 175.941 174.600 -0.191 0.000 1.003 352 S CA 0.966 59.106 58.200 -0.100 0.000 0.970 352 S CB -0.128 63.011 63.200 -0.102 0.000 0.762 352 S HN 0.251 nan 8.310 nan 0.000 0.510 353 K N -0.004 120.210 120.400 -0.309 0.000 2.305 353 K HA 0.172 4.492 4.320 -0.001 0.000 0.199 353 K C 1.148 177.493 176.600 -0.425 0.000 1.047 353 K CA 0.566 56.575 56.287 -0.462 0.000 0.976 353 K CB -0.334 31.776 32.500 -0.650 0.000 0.765 353 K HN 0.552 nan 8.250 nan 0.000 0.474 354 F N 1.263 121.205 119.950 -0.013 0.000 2.530 354 F HA 0.136 4.663 4.527 -0.000 0.000 0.292 354 F C 1.822 177.615 175.800 -0.012 0.000 1.109 354 F CA -0.086 57.935 58.000 0.034 0.000 1.450 354 F CB -0.647 38.361 39.000 0.014 0.000 1.114 354 F HN -0.052 nan 8.300 nan 0.000 0.560 355 G N 0.000 108.867 108.800 0.112 0.000 5.446 355 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 355 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 355 G CA 0.000 45.129 45.100 0.048 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925