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 3p83_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKAGIDEAGK GCVIGPLVVA GVACSDEDRL RKLGVKDSKK LSQGRREELA DATA SEQUENCE EEIRKICRTE VLKVSPENLD ERMAAKTINE ILKECYAEII LRLKPEIAYV DATA SEQUENCE DSPDVIPERL SRELEEITGL RVVAEHKADE KYPLVAAASI IAKVEREREI DATA SEQUENCE ERLKEKFGDF GSGYASDPRT REVLKEWIAS GRIPSCVRMR WKTVSNLRQK DATA SEQUENCE TLDDF 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 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 0.803 121.241 120.400 0.064 0.000 2.095 2 K HA 0.908 5.227 4.320 -0.001 0.000 0.252 2 K C -0.812 175.842 176.600 0.089 0.000 0.977 2 K CA -0.748 55.605 56.287 0.110 0.000 0.900 2 K CB 1.905 34.526 32.500 0.202 0.000 1.060 2 K HN 0.657 nan 8.250 nan 0.000 0.449 3 A N 0.417 123.300 122.820 0.105 0.000 2.498 3 A HA 0.728 5.047 4.320 -0.001 0.000 0.298 3 A C -0.820 176.819 177.584 0.092 0.000 1.075 3 A CA -0.711 51.367 52.037 0.068 0.000 0.714 3 A CB 1.868 20.883 19.000 0.024 0.000 1.299 3 A HN 0.708 nan 8.150 nan 0.000 0.407 4 G N 0.924 109.755 108.800 0.053 0.000 2.470 4 G HA2 0.596 4.555 3.960 -0.001 0.000 0.320 4 G HA3 0.596 4.555 3.960 -0.001 0.000 0.320 4 G C -0.778 174.125 174.900 0.005 0.000 1.245 4 G CA -0.365 44.756 45.100 0.035 0.000 0.935 4 G HN 0.536 nan 8.290 nan 0.000 0.476 5 I N 1.738 122.280 120.570 -0.045 0.000 2.545 5 I HA 0.579 4.749 4.170 -0.001 0.000 0.292 5 I C -0.982 175.104 176.117 -0.052 0.000 1.040 5 I CA -0.757 60.509 61.300 -0.057 0.000 1.068 5 I CB 1.976 39.884 38.000 -0.152 0.000 1.251 5 I HN 0.380 nan 8.210 nan 0.000 0.424 6 D N 3.098 123.556 120.400 0.097 0.000 2.677 6 D HA 0.574 5.214 4.640 -0.001 0.000 0.298 6 D C -1.162 175.289 176.300 0.253 0.000 1.250 6 D CA -0.101 54.002 54.000 0.172 0.000 0.888 6 D CB 2.431 43.295 40.800 0.108 0.000 1.397 6 D HN 0.631 nan 8.370 nan 0.000 0.461 7 E N -0.431 119.897 120.200 0.214 0.000 2.423 7 E HA 0.854 5.203 4.350 -0.001 0.000 0.269 7 E C -1.681 174.993 176.600 0.123 0.000 0.948 7 E CA -1.085 55.406 56.400 0.151 0.000 0.802 7 E CB 1.544 31.309 29.700 0.110 0.000 1.339 7 E HN 0.413 nan 8.360 nan 0.000 0.445 8 A N -0.243 122.642 122.820 0.108 0.000 2.488 8 A HA 0.692 5.011 4.320 -0.001 0.000 0.295 8 A C 0.446 178.106 177.584 0.126 0.000 1.045 8 A CA -0.344 51.770 52.037 0.129 0.000 0.703 8 A CB 0.831 19.902 19.000 0.119 0.000 1.271 8 A HN 1.788 nan 8.150 nan 0.000 0.400 9 G N 0.128 109.040 108.800 0.186 0.000 2.132 9 G HA2 0.030 3.989 3.960 -0.001 0.000 0.234 9 G HA3 0.030 3.989 3.960 -0.001 0.000 0.234 9 G C 0.966 175.900 174.900 0.057 0.000 0.989 9 G CA 1.310 46.476 45.100 0.110 0.000 0.676 9 G HN 1.844 nan 8.290 nan 0.000 0.522 10 K N 0.067 120.525 120.400 0.097 0.000 2.097 10 K HA 0.314 4.633 4.320 -0.001 0.000 0.206 10 K C 2.620 179.259 176.600 0.065 0.000 1.049 10 K CA 2.014 58.336 56.287 0.059 0.000 0.933 10 K CB -0.658 31.878 32.500 0.060 0.000 0.717 10 K HN 1.613 nan 8.250 nan 0.000 0.442 11 G N -0.665 108.221 108.800 0.144 0.000 3.233 11 G HA2 0.275 4.234 3.960 -0.001 0.000 0.227 11 G HA3 0.275 4.234 3.960 -0.001 0.000 0.227 11 G C 0.334 175.270 174.900 0.059 0.000 1.175 11 G CA 0.060 45.255 45.100 0.159 0.000 0.781 11 G HN 0.522 nan 8.290 nan 0.000 0.542 12 C N -0.421 118.762 119.300 -0.194 0.000 2.656 12 C HA 0.281 4.740 4.460 -0.001 0.000 0.391 12 C C 2.005 176.884 174.990 -0.184 0.000 1.300 12 C CA -0.287 58.450 59.018 -0.468 0.000 2.302 12 C CB 1.527 28.976 27.740 -0.485 0.000 2.655 12 C HN 0.261 nan 8.230 nan 0.000 0.656 13 V N 1.939 121.761 119.914 -0.154 0.000 2.788 13 V HA 0.198 4.318 4.120 -0.001 0.000 0.241 13 V C 0.420 176.485 176.094 -0.047 0.000 1.083 13 V CA 0.920 63.201 62.300 -0.031 0.000 1.103 13 V CB -0.230 31.610 31.823 0.028 0.000 0.800 13 V HN 0.666 nan 8.190 nan 0.000 0.476 14 I N 0.173 120.679 120.570 -0.106 0.000 2.493 14 I HA 0.708 4.877 4.170 -0.001 0.000 0.298 14 I C 0.539 176.599 176.117 -0.094 0.000 0.998 14 I CA 0.001 61.223 61.300 -0.131 0.000 1.137 14 I CB 1.456 39.302 38.000 -0.258 0.000 1.310 14 I HN 0.350 nan 8.210 nan 0.000 0.445 15 G N 5.867 114.631 108.800 -0.061 0.000 2.710 15 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.668 15 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.668 15 G C -3.185 171.710 174.900 -0.010 0.000 1.320 15 G CA -1.016 44.083 45.100 -0.001 0.000 0.860 15 G HN 0.456 nan 8.290 nan 0.000 0.538 16 P HA 0.592 nan 4.420 nan 0.000 0.281 16 P C -0.657 176.647 177.300 0.006 0.000 1.281 16 P CA -0.733 62.373 63.100 0.010 0.000 0.811 16 P CB 1.402 33.117 31.700 0.026 0.000 1.154 17 L N 1.031 122.256 121.223 0.003 0.000 2.264 17 L HA 0.379 4.719 4.340 -0.001 0.000 0.289 17 L C -0.987 175.890 176.870 0.013 0.000 1.044 17 L CA -0.431 54.411 54.840 0.003 0.000 0.807 17 L CB 0.690 42.738 42.059 -0.018 0.000 1.192 17 L HN 0.009 nan 8.230 nan 0.000 0.425 18 V N 6.046 125.979 119.914 0.032 0.000 2.417 18 V HA 0.551 4.670 4.120 -0.001 0.000 0.291 18 V C -0.389 175.735 176.094 0.049 0.000 1.024 18 V CA -0.638 61.687 62.300 0.041 0.000 0.861 18 V CB 1.754 33.610 31.823 0.055 0.000 0.985 18 V HN 0.545 nan 8.190 nan 0.000 0.436 19 V N 3.929 123.872 119.914 0.047 0.000 2.487 19 V HA 0.894 5.013 4.120 -0.001 0.000 0.298 19 V C 0.169 176.317 176.094 0.090 0.000 1.028 19 V CA -0.396 61.952 62.300 0.080 0.000 0.860 19 V CB 1.634 33.486 31.823 0.049 0.000 0.991 19 V HN 1.014 nan 8.190 nan 0.000 0.427 20 A N 3.285 126.171 122.820 0.109 0.000 2.435 20 A HA 0.972 5.292 4.320 -0.001 0.000 0.304 20 A C -0.080 177.554 177.584 0.084 0.000 1.064 20 A CA -0.258 51.830 52.037 0.084 0.000 0.727 20 A CB 2.019 21.060 19.000 0.069 0.000 1.284 20 A HN 1.117 nan 8.150 nan 0.000 0.415 21 G N -0.208 108.629 108.800 0.062 0.000 2.495 21 G HA2 0.594 4.553 3.960 -0.001 0.000 0.318 21 G HA3 0.594 4.553 3.960 -0.001 0.000 0.318 21 G C -1.439 173.483 174.900 0.037 0.000 1.257 21 G CA -0.499 44.629 45.100 0.047 0.000 0.962 21 G HN 0.983 nan 8.290 nan 0.000 0.483 22 V N 0.656 120.590 119.914 0.033 0.000 2.638 22 V HA 0.800 4.920 4.120 -0.001 0.000 0.306 22 V C -0.021 176.090 176.094 0.029 0.000 1.052 22 V CA -0.752 61.566 62.300 0.030 0.000 0.885 22 V CB 1.531 33.372 31.823 0.031 0.000 0.999 22 V HN 1.208 nan 8.190 nan 0.000 0.424 23 A N 3.774 126.609 122.820 0.026 0.000 2.359 23 A HA 0.820 5.139 4.320 -0.001 0.000 0.303 23 A C -0.678 176.919 177.584 0.023 0.000 1.066 23 A CA -0.393 51.660 52.037 0.026 0.000 0.730 23 A CB 1.229 20.242 19.000 0.023 0.000 1.211 23 A HN 0.880 nan 8.150 nan 0.000 0.439 24 C N 1.158 120.472 119.300 0.023 0.000 2.561 24 C HA 0.636 5.095 4.460 -0.001 0.000 0.319 24 C C 1.815 176.816 174.990 0.018 0.000 1.198 24 C CA 0.011 59.041 59.018 0.018 0.000 1.665 24 C CB 1.569 29.318 27.740 0.016 0.000 2.258 24 C HN 1.014 nan 8.230 nan 0.000 0.493 25 S N -0.457 115.252 115.700 0.015 0.000 2.425 25 S HA -0.034 4.435 4.470 -0.001 0.000 0.225 25 S C 0.156 174.764 174.600 0.012 0.000 1.024 25 S CA 1.057 59.265 58.200 0.014 0.000 0.951 25 S CB -0.119 63.087 63.200 0.012 0.000 0.796 25 S HN 0.842 nan 8.310 nan 0.000 0.498 26 D N 1.006 121.412 120.400 0.011 0.000 2.446 26 D HA 0.312 4.951 4.640 -0.001 0.000 0.251 26 D C 0.405 176.710 176.300 0.007 0.000 1.137 26 D CA -0.262 53.743 54.000 0.008 0.000 0.890 26 D CB 1.209 42.013 40.800 0.007 0.000 1.071 26 D HN 0.221 nan 8.370 nan 0.000 0.528 27 E N 1.720 121.924 120.200 0.006 0.000 2.106 27 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 27 E C 0.763 177.363 176.600 -0.001 0.000 0.984 27 E CA 0.685 57.087 56.400 0.003 0.000 0.806 27 E CB 0.390 30.090 29.700 0.000 0.000 0.750 27 E HN 0.450 nan 8.360 nan 0.000 0.458 28 D N 0.528 120.928 120.400 -0.001 0.000 2.123 28 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 28 D C 1.994 178.293 176.300 -0.002 0.000 0.992 28 D CA 1.047 55.045 54.000 -0.003 0.000 0.833 28 D CB -0.016 40.782 40.800 -0.002 0.000 0.954 28 D HN -0.032 nan 8.370 nan 0.000 0.455 29 R N -0.642 119.858 120.500 0.000 0.000 2.115 29 R HA -0.085 4.254 4.340 -0.001 0.000 0.230 29 R C 2.231 178.533 176.300 0.002 0.000 1.111 29 R CA 0.746 56.847 56.100 0.002 0.000 0.976 29 R CB -0.288 30.014 30.300 0.003 0.000 0.870 29 R HN 0.247 nan 8.270 nan 0.000 0.445 30 L N 0.772 121.996 121.223 0.002 0.000 2.093 30 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 30 L C 2.760 179.631 176.870 0.000 0.000 1.085 30 L CA 2.206 57.048 54.840 0.003 0.000 0.755 30 L CB -0.551 41.511 42.059 0.005 0.000 0.904 30 L HN 0.109 nan 8.230 nan 0.000 0.435 31 R N 0.396 120.893 120.500 -0.004 0.000 2.081 31 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 31 R C 2.301 178.597 176.300 -0.006 0.000 1.131 31 R CA 1.710 57.805 56.100 -0.008 0.000 0.960 31 R CB -1.570 28.722 30.300 -0.013 0.000 0.856 31 R HN 0.486 nan 8.270 nan 0.000 0.436 32 K N 0.864 121.262 120.400 -0.004 0.000 2.286 32 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 32 K C 1.890 178.489 176.600 -0.002 0.000 1.045 32 K CA 1.660 57.945 56.287 -0.003 0.000 0.935 32 K CB -0.361 32.138 32.500 -0.002 0.000 0.737 32 K HN 0.536 nan 8.250 nan 0.000 0.460 33 L N -0.560 120.663 121.223 -0.000 0.000 2.341 33 L HA 0.048 4.387 4.340 -0.001 0.000 0.214 33 L C 1.218 178.089 176.870 0.001 0.000 1.115 33 L CA 0.696 55.537 54.840 0.002 0.000 0.820 33 L CB -0.237 41.824 42.059 0.004 0.000 0.944 33 L HN 0.484 nan 8.230 nan 0.000 0.452 34 G N 0.164 108.964 108.800 -0.001 0.000 2.203 34 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.231 34 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.231 34 G C 0.775 175.675 174.900 0.000 0.000 1.058 34 G CA 0.333 45.431 45.100 -0.002 0.000 0.781 34 G HN 0.206 nan 8.290 nan 0.000 0.496 35 V N -3.104 116.811 119.914 0.002 0.000 2.407 35 V HA 0.088 4.207 4.120 -0.001 0.000 0.248 35 V C 2.904 179.001 176.094 0.005 0.000 1.055 35 V CA 2.804 65.108 62.300 0.007 0.000 1.049 35 V CB -1.336 30.494 31.823 0.010 0.000 0.662 35 V HN 1.256 nan 8.190 nan 0.000 0.455 36 K N 0.642 121.040 120.400 -0.002 0.000 2.034 36 K HA -0.259 4.061 4.320 -0.001 0.000 0.214 36 K C 1.460 178.057 176.600 -0.004 0.000 1.051 36 K CA 2.328 58.611 56.287 -0.007 0.000 0.931 36 K CB -1.206 31.283 32.500 -0.019 0.000 0.715 36 K HN 0.654 nan 8.250 nan 0.000 0.446 37 D N -0.729 119.669 120.400 -0.004 0.000 3.133 37 D HA 0.189 4.828 4.640 -0.001 0.000 0.288 37 D C 0.817 177.118 176.300 0.000 0.000 1.346 37 D CA 0.443 54.441 54.000 -0.003 0.000 0.934 37 D CB 0.603 41.399 40.800 -0.006 0.000 1.042 37 D HN 0.450 nan 8.370 nan 0.000 0.506 38 S N -0.891 114.811 115.700 0.004 0.000 2.524 38 S HA 0.013 4.482 4.470 -0.001 0.000 0.216 38 S C 1.725 176.329 174.600 0.007 0.000 0.987 38 S CA -0.097 58.107 58.200 0.007 0.000 0.909 38 S CB 0.229 63.436 63.200 0.012 0.000 0.781 38 S HN 0.129 nan 8.310 nan 0.000 0.521 39 K N 2.348 122.752 120.400 0.006 0.000 2.103 39 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 39 K C 2.200 178.800 176.600 -0.000 0.000 1.048 39 K CA 1.551 57.840 56.287 0.004 0.000 0.930 39 K CB -0.160 32.340 32.500 0.001 0.000 0.716 39 K HN 0.541 nan 8.250 nan 0.000 0.444 40 K N 1.190 121.589 120.400 -0.001 0.000 2.283 40 K HA -0.066 4.254 4.320 -0.001 0.000 0.202 40 K C 0.764 177.363 176.600 -0.001 0.000 1.048 40 K CA 0.634 56.919 56.287 -0.003 0.000 0.948 40 K CB -0.434 32.064 32.500 -0.004 0.000 0.742 40 K HN 0.120 nan 8.250 nan 0.000 0.458 41 L N 3.161 124.385 121.223 0.001 0.000 2.483 41 L HA -0.020 4.319 4.340 -0.001 0.000 0.275 41 L C 1.020 177.892 176.870 0.003 0.000 1.220 41 L CA -0.323 54.519 54.840 0.003 0.000 0.833 41 L CB 0.487 42.549 42.059 0.005 0.000 1.102 41 L HN 0.225 nan 8.230 nan 0.000 0.490 42 S N 0.770 116.471 115.700 0.003 0.000 2.608 42 S HA 0.017 4.486 4.470 -0.001 0.000 0.261 42 S C 0.685 175.289 174.600 0.006 0.000 1.314 42 S CA -0.396 57.806 58.200 0.003 0.000 0.992 42 S CB 1.199 64.399 63.200 0.001 0.000 0.935 42 S HN 0.733 nan 8.310 nan 0.000 0.564 43 Q N 0.994 120.798 119.800 0.006 0.000 2.135 43 Q HA -0.067 4.272 4.340 -0.001 0.000 0.204 43 Q C 2.106 178.112 176.000 0.009 0.000 0.981 43 Q CA 1.757 57.566 55.803 0.010 0.000 0.856 43 Q CB -1.082 27.660 28.738 0.008 0.000 0.902 43 Q HN 0.992 nan 8.270 nan 0.000 0.425 44 G N 0.476 109.280 108.800 0.006 0.000 2.421 44 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 44 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 44 G C 1.447 176.351 174.900 0.007 0.000 1.171 44 G CA 0.325 45.428 45.100 0.005 0.000 0.775 44 G HN 0.171 nan 8.290 nan 0.000 0.543 45 R N 0.213 120.717 120.500 0.006 0.000 2.090 45 R HA 0.095 4.435 4.340 -0.001 0.000 0.228 45 R C 2.619 178.924 176.300 0.009 0.000 1.110 45 R CA 0.505 56.609 56.100 0.006 0.000 0.973 45 R CB -0.487 29.815 30.300 0.005 0.000 0.869 45 R HN 0.332 nan 8.270 nan 0.000 0.440 46 R N 0.549 121.056 120.500 0.011 0.000 2.096 46 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 46 R C 2.146 178.456 176.300 0.017 0.000 1.127 46 R CA 1.265 57.374 56.100 0.015 0.000 0.968 46 R CB -0.138 30.174 30.300 0.019 0.000 0.861 46 R HN 0.335 nan 8.270 nan 0.000 0.440 47 E N 0.800 121.009 120.200 0.016 0.000 2.077 47 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 47 E C 1.680 178.288 176.600 0.014 0.000 0.989 47 E CA 1.284 57.693 56.400 0.016 0.000 0.800 47 E CB 0.186 29.895 29.700 0.014 0.000 0.746 47 E HN 0.334 nan 8.360 nan 0.000 0.452 48 E N 0.074 120.280 120.200 0.011 0.000 2.051 48 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 48 E C 2.138 178.745 176.600 0.011 0.000 0.991 48 E CA 0.893 57.299 56.400 0.010 0.000 0.799 48 E CB -0.106 29.599 29.700 0.008 0.000 0.748 48 E HN 0.184 nan 8.360 nan 0.000 0.449 49 L N 1.046 122.276 121.223 0.011 0.000 2.046 49 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 49 L C 2.190 179.069 176.870 0.015 0.000 1.077 49 L CA 1.986 56.833 54.840 0.012 0.000 0.747 49 L CB -0.701 41.365 42.059 0.012 0.000 0.896 49 L HN 0.037 nan 8.230 nan 0.000 0.432 50 A N -0.867 121.964 122.820 0.017 0.000 1.902 50 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 50 A C 2.172 179.767 177.584 0.018 0.000 1.181 50 A CA 1.844 53.893 52.037 0.020 0.000 0.623 50 A CB -0.626 18.388 19.000 0.023 0.000 0.818 50 A HN 0.602 nan 8.150 nan 0.000 0.443 51 E N -0.477 119.732 120.200 0.016 0.000 2.110 51 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 51 E C 1.986 178.594 176.600 0.012 0.000 0.988 51 E CA 1.100 57.508 56.400 0.014 0.000 0.804 51 E CB -0.080 29.627 29.700 0.012 0.000 0.745 51 E HN 0.525 nan 8.360 nan 0.000 0.458 52 E N 0.536 120.743 120.200 0.012 0.000 2.072 52 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 52 E C 2.150 178.757 176.600 0.012 0.000 0.985 52 E CA 0.642 57.048 56.400 0.010 0.000 0.801 52 E CB -0.071 29.634 29.700 0.009 0.000 0.750 52 E HN 0.274 nan 8.360 nan 0.000 0.452 53 I N 0.941 121.520 120.570 0.014 0.000 2.127 53 I HA -0.251 3.918 4.170 -0.001 0.000 0.241 53 I C 2.363 178.490 176.117 0.016 0.000 1.075 53 I CA 1.230 62.539 61.300 0.016 0.000 1.334 53 I CB -1.080 36.932 38.000 0.019 0.000 1.040 53 I HN 0.086 nan 8.210 nan 0.000 0.405 54 R N 0.766 121.276 120.500 0.016 0.000 2.127 54 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 54 R C 2.256 178.564 176.300 0.014 0.000 1.134 54 R CA 1.197 57.306 56.100 0.016 0.000 0.975 54 R CB -0.225 30.085 30.300 0.017 0.000 0.865 54 R HN 0.437 nan 8.270 nan 0.000 0.447 55 K N 0.501 120.909 120.400 0.012 0.000 2.097 55 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 55 K C 2.015 178.621 176.600 0.010 0.000 1.050 55 K CA 1.439 57.732 56.287 0.010 0.000 0.938 55 K CB 0.012 32.518 32.500 0.009 0.000 0.718 55 K HN 0.343 nan 8.250 nan 0.000 0.442 56 I N -3.310 117.267 120.570 0.011 0.000 4.057 56 I HA 0.172 4.342 4.170 -0.001 0.000 0.334 56 I C 0.068 176.192 176.117 0.012 0.000 1.308 56 I CA -0.511 60.795 61.300 0.010 0.000 1.125 56 I CB 0.543 38.548 38.000 0.009 0.000 1.034 56 I HN -0.129 nan 8.210 nan 0.000 0.401 57 C N 0.663 119.971 119.300 0.014 0.000 2.889 57 C HA 0.550 5.009 4.460 -0.001 0.000 0.307 57 C C 0.106 175.106 174.990 0.016 0.000 1.251 57 C CA -0.861 58.166 59.018 0.016 0.000 1.593 57 C CB 1.862 29.613 27.740 0.018 0.000 2.104 57 C HN 0.382 nan 8.230 nan 0.000 0.476 58 R N 1.218 121.728 120.500 0.017 0.000 2.308 58 R HA 0.553 4.892 4.340 -0.001 0.000 0.305 58 R C -0.275 176.038 176.300 0.020 0.000 1.053 58 R CA 0.375 56.486 56.100 0.017 0.000 0.957 58 R CB 0.776 31.086 30.300 0.016 0.000 1.022 58 R HN 0.996 nan 8.270 nan 0.000 0.461 59 T N 0.667 115.234 114.554 0.021 0.000 2.863 59 T HA 0.444 4.794 4.350 -0.001 0.000 0.285 59 T C -0.774 173.942 174.700 0.026 0.000 1.009 59 T CA -1.000 61.116 62.100 0.025 0.000 0.989 59 T CB 2.125 71.009 68.868 0.027 0.000 1.004 59 T HN 0.424 nan 8.240 nan 0.000 0.455 60 E N 1.969 122.188 120.200 0.031 0.000 2.241 60 E HA 0.550 4.899 4.350 -0.001 0.000 0.263 60 E C -1.132 175.491 176.600 0.039 0.000 0.882 60 E CA -0.633 55.786 56.400 0.032 0.000 0.769 60 E CB 2.447 32.165 29.700 0.030 0.000 1.185 60 E HN 0.602 nan 8.360 nan 0.000 0.415 61 V N 3.616 123.551 119.914 0.036 0.000 2.628 61 V HA 0.551 4.670 4.120 -0.001 0.000 0.306 61 V C -0.223 175.892 176.094 0.034 0.000 1.045 61 V CA -0.909 61.415 62.300 0.039 0.000 0.905 61 V CB 2.253 34.098 31.823 0.037 0.000 0.997 61 V HN 0.540 nan 8.190 nan 0.000 0.436 62 L N 4.068 125.312 121.223 0.036 0.000 2.410 62 L HA 0.692 5.031 4.340 -0.001 0.000 0.270 62 L C -0.940 175.944 176.870 0.023 0.000 0.983 62 L CA -0.449 54.407 54.840 0.027 0.000 0.822 62 L CB 1.917 43.991 42.059 0.026 0.000 1.285 62 L HN 0.618 nan 8.230 nan 0.000 0.409 63 K N 4.403 124.814 120.400 0.018 0.000 2.397 63 K HA 0.599 4.918 4.320 -0.001 0.000 0.253 63 K C -1.468 175.138 176.600 0.009 0.000 0.932 63 K CA -0.735 55.562 56.287 0.018 0.000 0.795 63 K CB 2.695 35.209 32.500 0.024 0.000 1.159 63 K HN 0.347 nan 8.250 nan 0.000 0.424 64 V N 2.609 122.525 119.914 0.003 0.000 2.334 64 V HA 0.161 4.281 4.120 -0.001 0.000 0.281 64 V C 0.241 176.335 176.094 0.001 0.000 1.016 64 V CA -0.872 61.426 62.300 -0.003 0.000 0.832 64 V CB 1.012 32.826 31.823 -0.015 0.000 0.999 64 V HN 0.939 nan 8.190 nan 0.000 0.439 65 S N 5.486 121.188 115.700 0.004 0.000 2.576 65 S HA 0.219 4.688 4.470 -0.001 0.000 0.272 65 S C -1.558 173.041 174.600 -0.001 0.000 1.352 65 S CA -0.638 57.566 58.200 0.006 0.000 1.021 65 S CB 0.879 64.084 63.200 0.009 0.000 0.887 65 S HN 0.513 nan 8.310 nan 0.000 0.542 66 P HA -0.119 nan 4.420 nan 0.000 0.216 66 P C 1.136 178.434 177.300 -0.003 0.000 1.153 66 P CA 1.473 64.568 63.100 -0.007 0.000 0.858 66 P CB -0.038 31.652 31.700 -0.016 0.000 0.789 67 E N -0.463 119.735 120.200 -0.003 0.000 2.058 67 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 67 E C 1.779 178.377 176.600 -0.003 0.000 0.997 67 E CA 1.633 58.032 56.400 -0.002 0.000 0.801 67 E CB -0.959 28.740 29.700 -0.001 0.000 0.746 67 E HN 0.400 nan 8.360 nan 0.000 0.450 68 N N -0.155 118.543 118.700 -0.003 0.000 2.309 68 N HA -0.064 4.675 4.740 -0.001 0.000 0.182 68 N C 1.637 177.142 175.510 -0.010 0.000 1.018 68 N CA 0.408 53.454 53.050 -0.006 0.000 0.876 68 N CB 0.018 38.502 38.487 -0.005 0.000 0.972 68 N HN 0.039 nan 8.380 nan 0.000 0.434 69 L N 0.768 121.985 121.223 -0.010 0.000 2.027 69 L HA -0.152 4.187 4.340 -0.001 0.000 0.206 69 L C 1.627 178.489 176.870 -0.014 0.000 1.074 69 L CA 1.021 55.852 54.840 -0.015 0.000 0.745 69 L CB -0.286 41.764 42.059 -0.015 0.000 0.898 69 L HN 0.137 nan 8.230 nan 0.000 0.433 70 D N -0.297 120.098 120.400 -0.010 0.000 2.149 70 D HA -0.235 4.405 4.640 -0.001 0.000 0.198 70 D C 1.991 178.284 176.300 -0.012 0.000 0.990 70 D CA 1.172 55.166 54.000 -0.010 0.000 0.839 70 D CB -0.001 40.797 40.800 -0.003 0.000 0.948 70 D HN 0.375 nan 8.370 nan 0.000 0.460 71 E N 0.586 120.780 120.200 -0.010 0.000 2.031 71 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 71 E C 2.087 178.680 176.600 -0.012 0.000 0.994 71 E CA 0.746 57.140 56.400 -0.010 0.000 0.800 71 E CB 0.164 29.859 29.700 -0.008 0.000 0.752 71 E HN 0.142 nan 8.360 nan 0.000 0.447 72 R N -0.294 120.197 120.500 -0.014 0.000 2.115 72 R HA -0.018 4.321 4.340 -0.001 0.000 0.230 72 R C 2.339 178.628 176.300 -0.017 0.000 1.111 72 R CA 1.327 57.417 56.100 -0.016 0.000 0.976 72 R CB -0.151 30.138 30.300 -0.018 0.000 0.870 72 R HN 0.287 nan 8.270 nan 0.000 0.445 73 M N 0.066 119.655 119.600 -0.018 0.000 2.630 73 M HA -0.010 4.469 4.480 -0.001 0.000 0.254 73 M C 2.087 178.376 176.300 -0.019 0.000 1.092 73 M CA 0.596 55.884 55.300 -0.020 0.000 1.087 73 M CB 0.041 32.628 32.600 -0.021 0.000 1.453 73 M HN 0.237 nan 8.290 nan 0.000 0.509 74 A N 0.367 123.177 122.820 -0.018 0.000 1.898 74 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 74 A C 2.216 179.791 177.584 -0.016 0.000 1.181 74 A CA 1.955 53.981 52.037 -0.018 0.000 0.620 74 A CB -0.471 18.520 19.000 -0.016 0.000 0.819 74 A HN 0.492 nan 8.150 nan 0.000 0.442 75 A N -1.680 121.132 122.820 -0.014 0.000 2.229 75 A HA 0.381 4.700 4.320 -0.001 0.000 0.211 75 A C 0.762 178.339 177.584 -0.013 0.000 1.193 75 A CA 0.183 52.213 52.037 -0.012 0.000 0.879 75 A CB 0.249 19.243 19.000 -0.011 0.000 0.911 75 A HN 0.400 nan 8.150 nan 0.000 0.492 76 K N 0.383 120.775 120.400 -0.015 0.000 2.375 76 K HA 0.484 4.803 4.320 -0.001 0.000 0.249 76 K C -0.269 176.321 176.600 -0.017 0.000 0.942 76 K CA -0.353 55.925 56.287 -0.015 0.000 0.806 76 K CB 1.900 34.389 32.500 -0.018 0.000 1.227 76 K HN 0.239 nan 8.250 nan 0.000 0.430 77 T N -1.100 113.445 114.554 -0.015 0.000 2.828 77 T HA 0.128 4.478 4.350 -0.001 0.000 0.290 77 T C 1.290 175.978 174.700 -0.020 0.000 1.019 77 T CA -0.584 61.508 62.100 -0.014 0.000 1.031 77 T CB 0.589 69.453 68.868 -0.008 0.000 1.001 77 T HN 0.506 nan 8.240 nan 0.000 0.531 78 I N 1.437 121.996 120.570 -0.018 0.000 2.208 78 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 78 I C 1.965 178.057 176.117 -0.041 0.000 1.097 78 I CA 1.579 62.863 61.300 -0.026 0.000 1.363 78 I CB -0.776 37.216 38.000 -0.014 0.000 1.051 78 I HN 0.637 nan 8.210 nan 0.000 0.413 79 N N 0.619 119.303 118.700 -0.026 0.000 2.166 79 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 79 N C 1.778 177.264 175.510 -0.040 0.000 1.019 79 N CA 1.397 54.431 53.050 -0.028 0.000 0.856 79 N CB -0.257 38.231 38.487 0.002 0.000 0.993 79 N HN 0.539 nan 8.380 nan 0.000 0.426 80 E N 0.247 120.429 120.200 -0.030 0.000 2.072 80 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 80 E C 1.936 178.507 176.600 -0.049 0.000 0.985 80 E CA 0.591 56.974 56.400 -0.028 0.000 0.801 80 E CB -0.075 29.615 29.700 -0.018 0.000 0.750 80 E HN 0.294 nan 8.360 nan 0.000 0.452 81 I N 0.771 121.306 120.570 -0.059 0.000 2.163 81 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 81 I C 2.385 178.424 176.117 -0.131 0.000 1.085 81 I CA 0.661 61.917 61.300 -0.073 0.000 1.347 81 I CB -0.127 37.836 38.000 -0.061 0.000 1.044 81 I HN 0.125 nan 8.210 nan 0.000 0.408 82 L N 1.001 122.114 121.223 -0.184 0.000 2.042 82 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 82 L C 2.457 179.027 176.870 -0.500 0.000 1.076 82 L CA 1.913 56.521 54.840 -0.387 0.000 0.749 82 L CB -0.696 41.136 42.059 -0.377 0.000 0.893 82 L HN 0.151 nan 8.230 nan 0.000 0.432 83 K N -0.558 119.721 120.400 -0.200 0.000 2.057 83 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 83 K C 1.932 178.533 176.600 0.002 0.000 1.049 83 K CA 1.805 58.086 56.287 -0.010 0.000 0.931 83 K CB -0.129 32.389 32.500 0.030 0.000 0.714 83 K HN 0.479 nan 8.250 nan 0.000 0.440 84 E N 0.034 120.210 120.200 -0.040 0.000 2.077 84 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 84 E C 2.200 178.791 176.600 -0.016 0.000 0.989 84 E CA 1.533 57.921 56.400 -0.020 0.000 0.800 84 E CB -0.120 29.563 29.700 -0.029 0.000 0.746 84 E HN 0.416 nan 8.360 nan 0.000 0.452 85 C N 0.169 119.427 119.300 -0.071 0.000 2.429 85 C HA -0.124 4.335 4.460 -0.001 0.000 0.277 85 C C 2.422 177.439 174.990 0.045 0.000 1.262 85 C CA 0.405 59.390 59.018 -0.055 0.000 1.733 85 C CB -1.071 26.588 27.740 -0.135 0.000 2.010 85 C HN 0.487 nan 8.230 nan 0.000 0.483 86 Y N 1.190 121.489 120.300 -0.003 0.000 2.128 86 Y HA -0.256 4.294 4.550 -0.001 0.000 0.284 86 Y C 2.770 178.662 175.900 -0.013 0.000 1.154 86 Y CA 0.885 58.980 58.100 -0.008 0.000 1.149 86 Y CB -0.443 38.008 38.460 -0.014 0.000 0.976 86 Y HN 0.305 nan 8.280 nan 0.000 0.505 87 A N 0.125 123.038 122.820 0.154 0.000 1.902 87 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 87 A C 2.026 179.640 177.584 0.051 0.000 1.181 87 A CA 1.888 53.969 52.037 0.073 0.000 0.623 87 A CB -0.787 18.242 19.000 0.048 0.000 0.818 87 A HN 0.550 nan 8.150 nan 0.000 0.443 88 E N -0.360 119.869 120.200 0.048 0.000 2.058 88 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 88 E C 1.850 178.473 176.600 0.039 0.000 0.997 88 E CA 1.466 57.886 56.400 0.034 0.000 0.801 88 E CB -0.143 29.572 29.700 0.025 0.000 0.746 88 E HN 0.510 nan 8.360 nan 0.000 0.450 89 I N 1.066 121.671 120.570 0.059 0.000 2.252 89 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 89 I C 2.464 178.605 176.117 0.039 0.000 1.102 89 I CA 1.136 62.471 61.300 0.058 0.000 1.385 89 I CB -0.900 37.153 38.000 0.089 0.000 1.064 89 I HN 0.272 nan 8.210 nan 0.000 0.414 90 I N 0.541 121.132 120.570 0.035 0.000 2.226 90 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 90 I C 2.491 178.611 176.117 0.005 0.000 1.100 90 I CA 1.349 62.653 61.300 0.007 0.000 1.374 90 I CB -0.301 37.694 38.000 -0.009 0.000 1.057 90 I HN 0.155 nan 8.210 nan 0.000 0.413 91 L N -0.019 121.211 121.223 0.011 0.000 2.275 91 L HA -0.125 4.214 4.340 -0.001 0.000 0.215 91 L C 2.671 179.546 176.870 0.008 0.000 1.119 91 L CA 0.957 55.801 54.840 0.007 0.000 0.790 91 L CB -0.465 41.599 42.059 0.008 0.000 0.919 91 L HN 0.173 nan 8.230 nan 0.000 0.443 92 R N -0.118 120.391 120.500 0.014 0.000 2.073 92 R HA -0.039 4.300 4.340 -0.001 0.000 0.229 92 R C 2.180 178.487 176.300 0.012 0.000 1.120 92 R CA 1.030 57.138 56.100 0.014 0.000 0.967 92 R CB -0.164 30.147 30.300 0.019 0.000 0.862 92 R HN 0.321 nan 8.270 nan 0.000 0.436 93 L N 0.405 121.635 121.223 0.012 0.000 2.270 93 L HA 0.015 4.354 4.340 -0.001 0.000 0.210 93 L C 0.318 177.191 176.870 0.005 0.000 1.104 93 L CA 0.354 55.200 54.840 0.010 0.000 0.804 93 L CB -0.092 41.973 42.059 0.011 0.000 0.937 93 L HN 0.032 nan 8.230 nan 0.000 0.450 94 K N 0.003 120.403 120.400 0.000 0.000 3.278 94 K HA -0.162 4.157 4.320 -0.001 0.000 0.270 94 K C -2.178 174.418 176.600 -0.006 0.000 0.955 94 K CA 0.025 56.310 56.287 -0.004 0.000 0.723 94 K CB -1.362 31.138 32.500 -0.001 0.000 1.382 94 K HN 0.307 nan 8.250 nan 0.000 0.461 95 P HA 0.153 nan 4.420 nan 0.000 0.278 95 P C 0.751 178.039 177.300 -0.020 0.000 1.266 95 P CA 0.308 63.402 63.100 -0.009 0.000 0.807 95 P CB 0.858 32.552 31.700 -0.010 0.000 1.094 96 E N 0.931 121.124 120.200 -0.013 0.000 2.107 96 E HA 0.018 4.367 4.350 -0.001 0.000 0.191 96 E C 0.977 177.547 176.600 -0.049 0.000 0.982 96 E CA 0.904 57.292 56.400 -0.019 0.000 0.809 96 E CB -0.045 29.654 29.700 -0.001 0.000 0.756 96 E HN 0.624 nan 8.360 nan 0.000 0.459 97 I N -1.466 119.064 120.570 -0.066 0.000 2.692 97 I HA 0.612 4.781 4.170 -0.001 0.000 0.293 97 I C -1.721 174.261 176.117 -0.225 0.000 1.200 97 I CA -1.171 60.024 61.300 -0.175 0.000 1.036 97 I CB 2.183 40.062 38.000 -0.202 0.000 1.258 97 I HN 0.203 nan 8.210 nan 0.000 0.421 98 A N 6.258 128.872 122.820 -0.343 0.000 2.318 98 A HA 0.716 5.035 4.320 -0.001 0.000 0.317 98 A C -1.938 175.345 177.584 -0.502 0.000 1.159 98 A CA -0.277 51.587 52.037 -0.290 0.000 0.799 98 A CB 0.695 19.588 19.000 -0.177 0.000 1.194 98 A HN 0.625 nan 8.150 nan 0.000 0.479 99 Y N 1.634 121.780 120.300 -0.255 0.000 2.335 99 Y HA 0.504 5.053 4.550 -0.001 0.000 0.339 99 Y C 0.153 175.869 175.900 -0.307 0.000 0.987 99 Y CA -0.503 57.374 58.100 -0.372 0.000 1.140 99 Y CB 1.676 39.758 38.460 -0.629 0.000 1.173 99 Y HN 0.395 nan 8.280 nan 0.000 0.486 100 V N 2.833 122.617 119.914 -0.218 0.000 2.680 100 V HA 0.242 4.361 4.120 -0.001 0.000 0.309 100 V C -0.549 175.418 176.094 -0.211 0.000 1.052 100 V CA -1.112 60.988 62.300 -0.333 0.000 0.908 100 V CB 2.135 33.634 31.823 -0.540 0.000 1.001 100 V HN 0.615 nan 8.190 nan 0.000 0.431 101 D N 2.846 123.139 120.400 -0.179 0.000 2.339 101 D HA 0.202 4.841 4.640 -0.001 0.000 0.241 101 D C 0.223 176.501 176.300 -0.036 0.000 1.183 101 D CA 0.069 54.047 54.000 -0.037 0.000 0.859 101 D CB 1.417 42.247 40.800 0.050 0.000 1.067 101 D HN 0.678 nan 8.370 nan 0.000 0.484 102 S N 4.120 119.765 115.700 -0.092 0.000 2.474 102 S HA 0.293 4.763 4.470 -0.001 0.000 0.276 102 S C -1.559 172.940 174.600 -0.169 0.000 1.227 102 S CA -0.960 57.164 58.200 -0.128 0.000 1.050 102 S CB 1.796 64.856 63.200 -0.233 0.000 0.939 102 S HN 0.336 nan 8.310 nan 0.000 0.490 103 P HA -0.033 nan 4.420 nan 0.000 0.218 103 P C 0.349 177.672 177.300 0.038 0.000 1.152 103 P CA 0.780 63.910 63.100 0.049 0.000 0.826 103 P CB -0.313 31.437 31.700 0.083 0.000 0.790 104 D N 0.891 121.286 120.400 -0.008 0.000 2.357 104 D HA -0.042 4.597 4.640 -0.001 0.000 0.242 104 D C 1.540 177.890 176.300 0.083 0.000 1.153 104 D CA -0.162 53.861 54.000 0.039 0.000 0.918 104 D CB 1.625 42.440 40.800 0.026 0.000 1.181 104 D HN 0.004 nan 8.370 nan 0.000 0.435 105 V N 0.825 120.863 119.914 0.206 0.000 2.407 105 V HA -0.070 4.049 4.120 -0.001 0.000 0.248 105 V C 1.212 177.441 176.094 0.226 0.000 1.055 105 V CA 1.003 63.493 62.300 0.317 0.000 1.049 105 V CB -0.614 31.308 31.823 0.166 0.000 0.662 105 V HN 0.504 nan 8.190 nan 0.000 0.455 106 I N 1.567 122.199 120.570 0.104 0.000 2.388 106 I HA 0.510 4.679 4.170 -0.001 0.000 0.281 106 I C -1.903 174.226 176.117 0.020 0.000 1.046 106 I CA -2.646 58.694 61.300 0.068 0.000 1.187 106 I CB 1.518 39.551 38.000 0.054 0.000 1.351 106 I HN 0.018 nan 8.210 nan 0.000 0.472 107 P HA -0.066 nan 4.420 nan 0.000 0.221 107 P C 1.448 178.736 177.300 -0.020 0.000 1.150 107 P CA 1.454 64.528 63.100 -0.043 0.000 0.800 107 P CB 0.184 31.850 31.700 -0.057 0.000 0.787 108 E N 1.025 121.225 120.200 0.000 0.000 2.130 108 E HA -0.294 4.055 4.350 -0.001 0.000 0.196 108 E C 2.120 178.716 176.600 -0.007 0.000 0.998 108 E CA 1.891 58.290 56.400 -0.001 0.000 0.806 108 E CB -1.387 28.319 29.700 0.010 0.000 0.738 108 E HN 0.297 nan 8.360 nan 0.000 0.459 109 R N -0.587 119.912 120.500 -0.001 0.000 2.075 109 R HA -0.026 4.313 4.340 -0.001 0.000 0.232 109 R C 2.453 178.751 176.300 -0.004 0.000 1.126 109 R CA 1.571 57.671 56.100 -0.000 0.000 0.963 109 R CB -0.421 29.883 30.300 0.007 0.000 0.858 109 R HN 0.411 nan 8.270 nan 0.000 0.435 110 L N 0.933 122.152 121.223 -0.006 0.000 2.046 110 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 110 L C 1.986 178.846 176.870 -0.018 0.000 1.077 110 L CA 1.886 56.725 54.840 -0.001 0.000 0.747 110 L CB -0.521 41.540 42.059 0.003 0.000 0.896 110 L HN 0.145 nan 8.230 nan 0.000 0.432 111 S N -0.238 115.439 115.700 -0.038 0.000 2.353 111 S HA -0.262 4.207 4.470 -0.001 0.000 0.222 111 S C 2.073 176.646 174.600 -0.045 0.000 1.035 111 S CA 1.659 59.824 58.200 -0.059 0.000 1.025 111 S CB -0.508 62.654 63.200 -0.063 0.000 0.902 111 S HN 0.498 nan 8.310 nan 0.000 0.440 112 R N 1.174 121.656 120.500 -0.029 0.000 2.091 112 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 112 R C 2.069 178.359 176.300 -0.016 0.000 1.136 112 R CA 1.748 57.836 56.100 -0.022 0.000 0.959 112 R CB -0.222 30.070 30.300 -0.013 0.000 0.856 112 R HN 0.505 nan 8.270 nan 0.000 0.437 113 E N 0.234 120.428 120.200 -0.010 0.000 2.072 113 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 113 E C 2.137 178.735 176.600 -0.002 0.000 0.982 113 E CA 1.107 57.505 56.400 -0.002 0.000 0.803 113 E CB -0.026 29.677 29.700 0.006 0.000 0.755 113 E HN 0.342 nan 8.360 nan 0.000 0.453 114 L N 0.770 121.990 121.223 -0.006 0.000 2.056 114 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 114 L C 2.904 179.759 176.870 -0.024 0.000 1.078 114 L CA 1.562 56.398 54.840 -0.008 0.000 0.749 114 L CB -0.582 41.467 42.059 -0.016 0.000 0.901 114 L HN 0.234 nan 8.230 nan 0.000 0.433 115 E N 0.435 120.613 120.200 -0.037 0.000 2.153 115 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 115 E C 2.072 178.656 176.600 -0.027 0.000 0.988 115 E CA 1.555 57.930 56.400 -0.041 0.000 0.811 115 E CB -0.966 28.705 29.700 -0.048 0.000 0.746 115 E HN 0.680 nan 8.360 nan 0.000 0.466 116 E N -0.168 120.021 120.200 -0.019 0.000 2.072 116 E HA 0.171 4.520 4.350 -0.001 0.000 0.190 116 E C 2.458 179.052 176.600 -0.009 0.000 0.982 116 E CA 2.032 58.425 56.400 -0.013 0.000 0.803 116 E CB -1.225 28.470 29.700 -0.009 0.000 0.755 116 E HN 1.143 nan 8.360 nan 0.000 0.453 117 I N 1.014 121.580 120.570 -0.006 0.000 2.202 117 I HA 0.166 4.335 4.170 -0.001 0.000 0.242 117 I C 3.027 179.141 176.117 -0.004 0.000 1.091 117 I CA 3.033 64.332 61.300 -0.002 0.000 1.368 117 I CB -1.747 36.256 38.000 0.005 0.000 1.058 117 I HN 0.579 nan 8.210 nan 0.000 0.410 118 T N -1.415 113.134 114.554 -0.009 0.000 2.894 118 T HA 0.344 4.693 4.350 -0.001 0.000 0.258 118 T C 2.471 177.162 174.700 -0.016 0.000 1.043 118 T CA 1.990 64.082 62.100 -0.012 0.000 1.141 118 T CB -0.539 68.318 68.868 -0.019 0.000 0.873 118 T HN 2.175 nan 8.240 nan 0.000 0.449 119 G N -1.033 107.755 108.800 -0.020 0.000 2.141 119 G HA2 0.302 4.262 3.960 -0.001 0.000 0.242 119 G HA3 0.302 4.262 3.960 -0.001 0.000 0.242 119 G C 0.301 175.184 174.900 -0.028 0.000 0.982 119 G CA 0.463 45.550 45.100 -0.021 0.000 0.662 119 G HN 1.500 nan 8.290 nan 0.000 0.527 120 L N -1.173 120.028 121.223 -0.037 0.000 2.313 120 L HA 1.070 5.409 4.340 -0.001 0.000 0.268 120 L C 0.851 177.678 176.870 -0.071 0.000 1.010 120 L CA -0.098 54.712 54.840 -0.050 0.000 0.814 120 L CB 0.097 42.125 42.059 -0.051 0.000 1.304 120 L HN 1.553 nan 8.230 nan 0.000 0.441 121 R N 0.695 121.142 120.500 -0.087 0.000 2.401 121 R HA 0.757 5.096 4.340 -0.001 0.000 0.299 121 R C -0.259 175.934 176.300 -0.179 0.000 1.064 121 R CA 0.473 56.502 56.100 -0.118 0.000 1.000 121 R CB -0.578 29.652 30.300 -0.117 0.000 0.973 121 R HN 2.648 nan 8.270 nan 0.000 0.438 122 V N 1.252 121.055 119.914 -0.185 0.000 2.656 122 V HA 0.722 4.841 4.120 -0.001 0.000 0.307 122 V C -0.326 175.610 176.094 -0.263 0.000 1.051 122 V CA -0.962 61.195 62.300 -0.238 0.000 0.893 122 V CB 2.642 34.365 31.823 -0.167 0.000 0.999 122 V HN 0.658 nan 8.190 nan 0.000 0.426 123 V N 4.682 124.368 119.914 -0.381 0.000 2.325 123 V HA 0.757 4.876 4.120 -0.001 0.000 0.280 123 V C 0.468 176.429 176.094 -0.221 0.000 1.016 123 V CA -0.637 61.478 62.300 -0.307 0.000 0.818 123 V CB 1.079 32.647 31.823 -0.425 0.000 1.019 123 V HN 1.341 nan 8.190 nan 0.000 0.434 124 A N 4.799 127.538 122.820 -0.135 0.000 2.276 124 A HA 0.860 5.179 4.320 -0.001 0.000 0.316 124 A C -0.210 177.349 177.584 -0.042 0.000 1.229 124 A CA -0.455 51.514 52.037 -0.112 0.000 0.851 124 A CB 0.717 19.649 19.000 -0.113 0.000 1.165 124 A HN 0.786 nan 8.150 nan 0.000 0.513 125 E N 1.020 121.218 120.200 -0.004 0.000 2.340 125 E HA 0.246 4.595 4.350 -0.001 0.000 0.273 125 E C -1.241 175.391 176.600 0.054 0.000 0.891 125 E CA -0.942 55.499 56.400 0.069 0.000 0.757 125 E CB 1.500 31.317 29.700 0.195 0.000 1.231 125 E HN 0.761 nan 8.360 nan 0.000 0.439 126 H N 1.548 120.662 119.070 0.074 0.000 2.848 126 H HA 0.038 4.593 4.556 -0.001 0.000 0.341 126 H C 0.583 175.952 175.328 0.069 0.000 1.060 126 H CA 1.278 57.365 56.048 0.064 0.000 1.444 126 H CB 0.868 30.660 29.762 0.050 0.000 1.446 126 H HN 0.809 nan 8.280 nan 0.000 0.583 127 K N 1.651 122.205 120.400 0.256 0.000 3.077 127 K HA -0.189 4.130 4.320 -0.001 0.000 0.264 127 K C 1.182 177.863 176.600 0.134 0.000 1.008 127 K CA 1.286 57.667 56.287 0.157 0.000 0.740 127 K CB -2.636 29.930 32.500 0.109 0.000 1.273 127 K HN 0.826 nan 8.250 nan 0.000 0.477 128 A N 1.173 124.088 122.820 0.158 0.000 2.125 128 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 128 A C 2.083 179.788 177.584 0.202 0.000 1.156 128 A CA 1.679 53.858 52.037 0.236 0.000 0.671 128 A CB -0.201 18.941 19.000 0.235 0.000 0.794 128 A HN 1.086 nan 8.150 nan 0.000 0.459 129 D N 0.907 121.381 120.400 0.123 0.000 2.263 129 D HA -0.203 4.436 4.640 -0.001 0.000 0.208 129 D C 0.973 177.307 176.300 0.057 0.000 0.971 129 D CA 1.345 55.398 54.000 0.089 0.000 0.867 129 D CB -0.503 40.342 40.800 0.074 0.000 0.929 129 D HN 0.776 nan 8.370 nan 0.000 0.492 130 E N -0.374 119.850 120.200 0.041 0.000 2.585 130 E HA 0.216 4.565 4.350 -0.001 0.000 0.206 130 E C 1.143 177.710 176.600 -0.054 0.000 1.007 130 E CA -0.387 56.013 56.400 -0.001 0.000 1.028 130 E CB 0.524 30.226 29.700 0.003 0.000 1.087 130 E HN 0.160 nan 8.360 nan 0.000 0.455 131 K N 0.125 120.467 120.400 -0.096 0.000 2.631 131 K HA 0.132 4.451 4.320 -0.001 0.000 0.200 131 K C -0.733 175.564 176.600 -0.504 0.000 1.481 131 K CA -0.036 56.060 56.287 -0.318 0.000 1.087 131 K CB 0.743 33.001 32.500 -0.402 0.000 1.502 131 K HN 0.041 nan 8.250 nan 0.000 0.560 132 Y N 1.130 121.381 120.300 -0.082 0.000 2.328 132 Y HA 0.306 4.856 4.550 -0.001 0.000 0.336 132 Y C -2.073 173.769 175.900 -0.098 0.000 0.960 132 Y CA -2.486 55.526 58.100 -0.146 0.000 1.134 132 Y CB 1.722 40.039 38.460 -0.239 0.000 1.166 132 Y HN 0.049 nan 8.280 nan 0.000 0.464 133 P HA -0.200 nan 4.420 nan 0.000 0.216 133 P C 1.539 178.856 177.300 0.029 0.000 1.150 133 P CA 1.119 64.228 63.100 0.014 0.000 0.837 133 P CB 0.375 32.071 31.700 -0.006 0.000 0.786 134 L N -0.963 120.276 121.223 0.028 0.000 2.042 134 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 134 L C 2.363 179.258 176.870 0.040 0.000 1.076 134 L CA 1.800 56.655 54.840 0.025 0.000 0.749 134 L CB -1.418 40.645 42.059 0.005 0.000 0.893 134 L HN -0.127 nan 8.230 nan 0.000 0.432 135 V N -0.895 119.057 119.914 0.063 0.000 2.379 135 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 135 V C 2.659 178.791 176.094 0.063 0.000 1.044 135 V CA 1.294 63.634 62.300 0.066 0.000 1.036 135 V CB -1.209 30.673 31.823 0.098 0.000 0.664 135 V HN 0.476 nan 8.190 nan 0.000 0.453 136 A N 0.371 123.228 122.820 0.061 0.000 1.908 136 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 136 A C 2.436 180.044 177.584 0.040 0.000 1.181 136 A CA 2.254 54.319 52.037 0.046 0.000 0.627 136 A CB -0.803 18.216 19.000 0.032 0.000 0.818 136 A HN 0.569 nan 8.150 nan 0.000 0.445 137 A N -0.194 122.648 122.820 0.036 0.000 1.902 137 A HA 0.159 4.478 4.320 -0.001 0.000 0.217 137 A C 2.526 180.133 177.584 0.039 0.000 1.181 137 A CA 2.134 54.191 52.037 0.033 0.000 0.623 137 A CB -1.067 17.950 19.000 0.028 0.000 0.818 137 A HN 1.101 nan 8.150 nan 0.000 0.443 138 A N -0.820 122.027 122.820 0.044 0.000 1.908 138 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 138 A C 2.483 180.104 177.584 0.061 0.000 1.181 138 A CA 2.244 54.312 52.037 0.052 0.000 0.627 138 A CB -1.027 18.004 19.000 0.052 0.000 0.818 138 A HN 0.555 nan 8.150 nan 0.000 0.445 139 S N -0.426 115.312 115.700 0.062 0.000 2.359 139 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 139 S C 1.889 176.524 174.600 0.058 0.000 1.035 139 S CA 1.572 59.812 58.200 0.067 0.000 1.018 139 S CB -0.553 62.684 63.200 0.063 0.000 0.876 139 S HN 0.480 nan 8.310 nan 0.000 0.448 140 I N 1.587 122.186 120.570 0.048 0.000 2.127 140 I HA -0.190 3.980 4.170 -0.001 0.000 0.241 140 I C 2.184 178.328 176.117 0.044 0.000 1.075 140 I CA 0.973 62.298 61.300 0.041 0.000 1.334 140 I CB -0.385 37.635 38.000 0.032 0.000 1.040 140 I HN 0.323 nan 8.210 nan 0.000 0.405 141 I N 1.082 121.678 120.570 0.045 0.000 2.127 141 I HA -0.312 3.857 4.170 -0.001 0.000 0.241 141 I C 2.860 179.008 176.117 0.052 0.000 1.075 141 I CA 1.936 63.263 61.300 0.045 0.000 1.334 141 I CB -1.684 36.342 38.000 0.043 0.000 1.040 141 I HN 0.222 nan 8.210 nan 0.000 0.405 142 A N 0.910 123.767 122.820 0.062 0.000 1.883 142 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 142 A C 2.384 180.012 177.584 0.073 0.000 1.186 142 A CA 1.802 53.881 52.037 0.071 0.000 0.624 142 A CB -0.581 18.469 19.000 0.085 0.000 0.822 142 A HN 0.378 nan 8.150 nan 0.000 0.444 143 K N -0.511 119.933 120.400 0.073 0.000 2.032 143 K HA -0.102 4.217 4.320 -0.001 0.000 0.209 143 K C 1.884 178.525 176.600 0.068 0.000 1.048 143 K CA 1.534 57.868 56.287 0.077 0.000 0.927 143 K CB -0.469 32.072 32.500 0.068 0.000 0.712 143 K HN 0.300 nan 8.250 nan 0.000 0.441 144 V N 1.866 121.813 119.914 0.054 0.000 2.343 144 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 144 V C 2.260 178.383 176.094 0.049 0.000 1.051 144 V CA 1.709 64.037 62.300 0.046 0.000 1.036 144 V CB -0.380 31.465 31.823 0.037 0.000 0.654 144 V HN 0.291 nan 8.190 nan 0.000 0.451 145 E N -0.045 120.186 120.200 0.051 0.000 2.072 145 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 145 E C 2.328 178.963 176.600 0.058 0.000 0.985 145 E CA 1.159 57.589 56.400 0.050 0.000 0.801 145 E CB -0.321 29.407 29.700 0.048 0.000 0.750 145 E HN 0.528 nan 8.360 nan 0.000 0.452 146 R N 0.874 121.416 120.500 0.069 0.000 2.070 146 R HA -0.175 4.164 4.340 -0.001 0.000 0.233 146 R C 2.432 178.786 176.300 0.089 0.000 1.137 146 R CA 2.105 58.254 56.100 0.081 0.000 0.945 146 R CB -0.193 30.165 30.300 0.096 0.000 0.845 146 R HN 0.175 nan 8.270 nan 0.000 0.430 147 E N 2.182 122.432 120.200 0.083 0.000 2.118 147 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 147 E C 1.858 178.495 176.600 0.062 0.000 0.992 147 E CA 1.743 58.188 56.400 0.075 0.000 0.804 147 E CB -0.760 28.977 29.700 0.061 0.000 0.741 147 E HN 0.734 nan 8.360 nan 0.000 0.458 148 R N -0.031 120.503 120.500 0.055 0.000 2.115 148 R HA -0.070 4.270 4.340 -0.001 0.000 0.226 148 R C 2.259 178.595 176.300 0.060 0.000 1.100 148 R CA 1.778 57.907 56.100 0.048 0.000 0.980 148 R CB -0.126 30.197 30.300 0.038 0.000 0.875 148 R HN 0.374 nan 8.270 nan 0.000 0.445 149 E N 1.519 121.763 120.200 0.073 0.000 2.106 149 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 149 E C 1.918 178.598 176.600 0.133 0.000 0.984 149 E CA 1.105 57.558 56.400 0.088 0.000 0.806 149 E CB -0.078 29.670 29.700 0.081 0.000 0.750 149 E HN 0.354 nan 8.360 nan 0.000 0.458 150 I N 0.848 121.508 120.570 0.151 0.000 2.226 150 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 150 I C 2.107 178.316 176.117 0.153 0.000 1.100 150 I CA 1.265 62.699 61.300 0.224 0.000 1.374 150 I CB -1.058 37.048 38.000 0.178 0.000 1.057 150 I HN 0.197 nan 8.210 nan 0.000 0.413 151 E N 0.737 120.983 120.200 0.076 0.000 2.110 151 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 151 E C 2.339 178.971 176.600 0.053 0.000 0.988 151 E CA 0.968 57.389 56.400 0.034 0.000 0.804 151 E CB -0.230 29.480 29.700 0.018 0.000 0.745 151 E HN 0.234 nan 8.360 nan 0.000 0.458 152 R N -0.146 120.397 120.500 0.072 0.000 2.081 152 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 152 R C 2.206 178.555 176.300 0.081 0.000 1.131 152 R CA 1.120 57.254 56.100 0.056 0.000 0.960 152 R CB -0.248 30.084 30.300 0.053 0.000 0.856 152 R HN 0.231 nan 8.270 nan 0.000 0.436 153 L N 0.587 121.928 121.223 0.197 0.000 2.093 153 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 153 L C 2.394 179.537 176.870 0.456 0.000 1.085 153 L CA 1.380 56.440 54.840 0.367 0.000 0.755 153 L CB -0.284 42.113 42.059 0.564 0.000 0.904 153 L HN 0.148 nan 8.230 nan 0.000 0.435 154 K N -0.514 120.077 120.400 0.317 0.000 2.211 154 K HA -0.159 4.160 4.320 -0.001 0.000 0.203 154 K C 1.996 178.653 176.600 0.097 0.000 1.050 154 K CA 0.677 57.057 56.287 0.154 0.000 0.945 154 K CB -0.013 32.416 32.500 -0.118 0.000 0.732 154 K HN 0.160 nan 8.250 nan 0.000 0.451 155 E N 1.369 121.593 120.200 0.040 0.000 2.106 155 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 155 E C 1.710 178.264 176.600 -0.077 0.000 0.984 155 E CA 1.233 57.623 56.400 -0.016 0.000 0.806 155 E CB 0.250 29.934 29.700 -0.027 0.000 0.750 155 E HN 0.219 nan 8.360 nan 0.000 0.458 156 K N -0.767 119.519 120.400 -0.189 0.000 2.044 156 K HA 0.006 4.325 4.320 -0.001 0.000 0.204 156 K C 2.054 178.401 176.600 -0.422 0.000 1.045 156 K CA 0.807 56.808 56.287 -0.477 0.000 0.951 156 K CB -0.200 31.704 32.500 -0.994 0.000 0.738 156 K HN 0.154 nan 8.250 nan 0.000 0.443 157 F N 0.646 120.684 119.950 0.147 0.000 2.749 157 F HA 0.235 4.761 4.527 -0.001 0.000 0.300 157 F C 1.153 177.176 175.800 0.373 0.000 1.103 157 F CA 0.047 58.175 58.000 0.214 0.000 1.342 157 F CB 0.505 39.595 39.000 0.150 0.000 1.098 157 F HN 0.163 nan 8.300 nan 0.000 0.586 158 G N 0.956 109.989 108.800 0.389 0.000 2.710 158 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.668 158 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.668 158 G C -1.296 173.731 174.900 0.213 0.000 1.320 158 G CA -0.830 44.433 45.100 0.272 0.000 0.860 158 G HN 0.247 nan 8.290 nan 0.000 0.538 159 D N -0.008 120.423 120.400 0.052 0.000 2.359 159 D HA 0.498 5.137 4.640 -0.001 0.000 0.250 159 D C 1.308 177.554 176.300 -0.089 0.000 1.264 159 D CA -0.077 53.852 54.000 -0.118 0.000 0.911 159 D CB -0.355 40.383 40.800 -0.104 0.000 1.056 159 D HN 0.643 nan 8.370 nan 0.000 0.499 160 F N 2.289 122.247 119.950 0.014 0.000 2.639 160 F HA 0.522 5.048 4.527 -0.001 0.000 0.300 160 F C 1.164 176.917 175.800 -0.079 0.000 1.109 160 F CA -0.149 57.780 58.000 -0.118 0.000 1.335 160 F CB -0.244 38.655 39.000 -0.169 0.000 1.014 160 F HN 0.466 nan 8.300 nan 0.000 0.537 161 G N 1.575 110.274 108.800 -0.168 0.000 2.553 161 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.242 161 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.242 161 G C 0.935 175.825 174.900 -0.017 0.000 1.277 161 G CA 0.389 45.451 45.100 -0.063 0.000 0.910 161 G HN 0.793 nan 8.290 nan 0.000 0.576 162 S N -0.654 115.113 115.700 0.112 0.000 2.406 162 S HA 0.335 4.805 4.470 -0.001 0.000 0.228 162 S C 2.472 177.252 174.600 0.300 0.000 1.020 162 S CA 1.927 60.254 58.200 0.211 0.000 0.965 162 S CB -0.008 63.359 63.200 0.279 0.000 0.798 162 S HN 2.917 nan 8.310 nan 0.000 0.488 163 G N -0.745 108.231 108.800 0.293 0.000 2.179 163 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.220 163 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.220 163 G C -0.227 174.638 174.900 -0.058 0.000 0.990 163 G CA -0.021 45.175 45.100 0.160 0.000 0.646 163 G HN 0.536 nan 8.290 nan 0.000 0.517 164 Y N 0.102 120.458 120.300 0.093 0.000 2.342 164 Y HA 0.588 5.137 4.550 -0.001 0.000 0.334 164 Y C 1.532 177.462 175.900 0.050 0.000 1.067 164 Y CA 0.063 58.202 58.100 0.065 0.000 1.128 164 Y CB 1.817 40.311 38.460 0.055 0.000 1.200 164 Y HN 0.155 nan 8.280 nan 0.000 0.464 165 A N 1.156 124.085 122.820 0.182 0.000 2.076 165 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 165 A C 2.147 179.794 177.584 0.106 0.000 1.160 165 A CA 2.010 54.117 52.037 0.117 0.000 0.653 165 A CB -0.858 18.202 19.000 0.100 0.000 0.801 165 A HN 0.796 nan 8.150 nan 0.000 0.455 166 S N -0.378 115.400 115.700 0.131 0.000 2.428 166 S HA -0.087 4.382 4.470 -0.001 0.000 0.230 166 S C 0.739 175.377 174.600 0.064 0.000 1.014 166 S CA 0.607 58.855 58.200 0.079 0.000 0.957 166 S CB -0.387 62.846 63.200 0.055 0.000 0.784 166 S HN 0.497 nan 8.310 nan 0.000 0.499 167 D N 3.194 123.650 120.400 0.093 0.000 2.339 167 D HA 0.263 4.902 4.640 -0.001 0.000 0.256 167 D C -1.796 174.528 176.300 0.040 0.000 1.214 167 D CA -2.318 51.722 54.000 0.067 0.000 0.877 167 D CB 1.494 42.353 40.800 0.099 0.000 1.111 167 D HN 0.030 nan 8.370 nan 0.000 0.478 168 P HA -0.128 nan 4.420 nan 0.000 0.218 168 P C 1.251 178.545 177.300 -0.011 0.000 1.148 168 P CA 0.951 64.054 63.100 0.004 0.000 0.822 168 P CB 0.271 31.972 31.700 0.001 0.000 0.784 169 R N -0.378 120.116 120.500 -0.010 0.000 2.081 169 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 169 R C 1.941 178.213 176.300 -0.047 0.000 1.131 169 R CA 2.199 58.281 56.100 -0.030 0.000 0.960 169 R CB -1.492 28.793 30.300 -0.025 0.000 0.856 169 R HN 0.059 nan 8.270 nan 0.000 0.436 170 T N 0.592 115.141 114.554 -0.009 0.000 2.708 170 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 170 T C 1.752 176.401 174.700 -0.085 0.000 1.037 170 T CA 1.591 63.680 62.100 -0.018 0.000 1.146 170 T CB -0.188 68.718 68.868 0.063 0.000 0.865 170 T HN 0.329 nan 8.240 nan 0.000 0.435 171 R N 0.975 121.450 120.500 -0.042 0.000 2.091 171 R HA -0.085 4.254 4.340 -0.001 0.000 0.238 171 R C 2.541 178.790 176.300 -0.086 0.000 1.136 171 R CA 1.414 57.489 56.100 -0.043 0.000 0.959 171 R CB -0.286 30.009 30.300 -0.007 0.000 0.856 171 R HN 0.558 nan 8.270 nan 0.000 0.437 172 E N 0.252 120.397 120.200 -0.092 0.000 2.023 172 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 172 E C 2.125 178.610 176.600 -0.190 0.000 1.003 172 E CA 1.669 58.005 56.400 -0.107 0.000 0.809 172 E CB -0.066 29.582 29.700 -0.086 0.000 0.755 172 E HN 0.079 nan 8.360 nan 0.000 0.449 173 V N 1.470 121.209 119.914 -0.291 0.000 2.295 173 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 173 V C 2.407 178.019 176.094 -0.803 0.000 1.049 173 V CA 1.519 63.475 62.300 -0.573 0.000 1.024 173 V CB -0.489 30.947 31.823 -0.645 0.000 0.648 173 V HN 0.276 nan 8.190 nan 0.000 0.447 174 L N -0.643 120.233 121.223 -0.579 0.000 2.042 174 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 174 L C 2.629 179.379 176.870 -0.201 0.000 1.076 174 L CA 1.793 56.403 54.840 -0.383 0.000 0.749 174 L CB -0.451 41.491 42.059 -0.195 0.000 0.893 174 L HN 0.285 nan 8.230 nan 0.000 0.432 175 K N 0.137 120.449 120.400 -0.146 0.000 2.032 175 K HA -0.245 4.074 4.320 -0.001 0.000 0.209 175 K C 2.001 178.567 176.600 -0.057 0.000 1.048 175 K CA 2.011 58.259 56.287 -0.066 0.000 0.927 175 K CB -0.047 32.426 32.500 -0.046 0.000 0.712 175 K HN 0.502 nan 8.250 nan 0.000 0.441 176 E N -0.809 119.338 120.200 -0.088 0.000 2.106 176 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 176 E C 1.617 178.271 176.600 0.089 0.000 0.984 176 E CA 0.922 57.310 56.400 -0.019 0.000 0.806 176 E CB -0.400 29.286 29.700 -0.024 0.000 0.750 176 E HN 0.305 nan 8.360 nan 0.000 0.458 177 W N 1.421 122.645 121.300 -0.127 0.000 2.358 177 W HA 0.020 4.680 4.660 -0.001 0.000 0.303 177 W C 2.195 178.571 176.519 -0.237 0.000 1.208 177 W CA 0.271 57.503 57.345 -0.188 0.000 1.274 177 W CB -0.796 28.506 29.460 -0.263 0.000 1.138 177 W HN 0.091 nan 8.180 nan 0.000 0.515 178 I N 0.285 120.833 120.570 -0.037 0.000 2.179 178 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 178 I C 2.567 178.662 176.117 -0.036 0.000 1.088 178 I CA 1.782 62.990 61.300 -0.152 0.000 1.357 178 I CB -0.980 36.933 38.000 -0.145 0.000 1.051 178 I HN -0.133 nan 8.210 nan 0.000 0.409 179 A N 0.450 123.271 122.820 0.001 0.000 1.940 179 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 179 A C 2.459 180.049 177.584 0.010 0.000 1.176 179 A CA 2.202 54.246 52.037 0.012 0.000 0.631 179 A CB -0.843 18.160 19.000 0.005 0.000 0.814 179 A HN 0.543 nan 8.150 nan 0.000 0.446 180 S N -1.797 113.912 115.700 0.016 0.000 2.453 180 S HA 0.281 4.750 4.470 -0.001 0.000 0.231 180 S C 1.664 176.255 174.600 -0.015 0.000 1.005 180 S CA 1.330 59.535 58.200 0.009 0.000 0.949 180 S CB -0.509 62.708 63.200 0.029 0.000 0.774 180 S HN 1.975 nan 8.310 nan 0.000 0.510 181 G N 1.351 110.134 108.800 -0.029 0.000 2.179 181 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 181 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 181 G C 0.186 175.041 174.900 -0.076 0.000 0.977 181 G CA 0.181 45.259 45.100 -0.036 0.000 0.641 181 G HN 0.610 nan 8.290 nan 0.000 0.533 182 R N 0.243 120.675 120.500 -0.113 0.000 2.423 182 R HA 0.529 4.868 4.340 -0.001 0.000 0.293 182 R C -0.149 175.961 176.300 -0.317 0.000 1.196 182 R CA -0.450 55.544 56.100 -0.178 0.000 1.262 182 R CB 0.521 30.729 30.300 -0.153 0.000 1.116 182 R HN 0.338 nan 8.270 nan 0.000 0.566 183 I N 4.448 124.817 120.570 -0.335 0.000 2.312 183 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 183 I C -1.538 174.257 176.117 -0.537 0.000 1.008 183 I CA -2.247 58.766 61.300 -0.479 0.000 1.226 183 I CB 1.173 38.863 38.000 -0.516 0.000 1.371 183 I HN 0.222 nan 8.210 nan 0.000 0.468 184 P HA 0.039 nan 4.420 nan 0.000 0.268 184 P C 0.741 177.710 177.300 -0.551 0.000 1.208 184 P CA -0.219 62.333 63.100 -0.914 0.000 0.777 184 P CB 0.696 31.245 31.700 -1.919 0.000 0.875 185 S N 0.348 115.840 115.700 -0.348 0.000 2.419 185 S HA -0.187 4.282 4.470 -0.001 0.000 0.233 185 S C 1.835 176.345 174.600 -0.151 0.000 1.016 185 S CA 1.228 59.327 58.200 -0.169 0.000 0.974 185 S CB -1.714 61.443 63.200 -0.071 0.000 0.786 185 S HN 0.715 nan 8.310 nan 0.000 0.492 186 C N 0.887 120.052 119.300 -0.225 0.000 2.466 186 C HA 0.346 4.806 4.460 -0.001 0.000 0.283 186 C C 0.925 175.817 174.990 -0.163 0.000 1.472 186 C CA -0.988 57.934 59.018 -0.159 0.000 1.765 186 C CB -1.913 25.740 27.740 -0.146 0.000 1.724 186 C HN 0.346 nan 8.230 nan 0.000 0.560 187 V N 2.940 122.742 119.914 -0.186 0.000 2.385 187 V HA 0.259 4.378 4.120 -0.001 0.000 0.269 187 V C 0.598 176.730 176.094 0.064 0.000 1.043 187 V CA -0.206 62.040 62.300 -0.090 0.000 0.906 187 V CB 0.238 31.956 31.823 -0.175 0.000 0.995 187 V HN 0.456 nan 8.190 nan 0.000 0.467 188 R N 3.553 124.108 120.500 0.091 0.000 2.623 188 R HA 0.186 4.525 4.340 -0.001 0.000 0.271 188 R C 1.764 178.189 176.300 0.208 0.000 1.043 188 R CA 0.401 56.567 56.100 0.109 0.000 1.083 188 R CB 0.425 30.752 30.300 0.045 0.000 0.974 188 R HN 0.761 nan 8.270 nan 0.000 0.436 189 M N 3.245 122.897 119.600 0.088 0.000 2.153 189 M HA -0.285 4.194 4.480 -0.001 0.000 0.253 189 M C 2.148 178.319 176.300 -0.215 0.000 1.081 189 M CA 2.775 58.046 55.300 -0.049 0.000 1.076 189 M CB -1.580 30.985 32.600 -0.059 0.000 1.350 189 M HN 0.785 nan 8.290 nan 0.000 0.401 190 R N 0.312 120.758 120.500 -0.091 0.000 2.249 190 R HA -0.177 4.162 4.340 -0.001 0.000 0.230 190 R C 2.157 178.410 176.300 -0.079 0.000 1.121 190 R CA 1.679 57.724 56.100 -0.092 0.000 0.997 190 R CB -1.246 29.041 30.300 -0.021 0.000 0.867 190 R HN 0.990 nan 8.270 nan 0.000 0.465 191 W N 1.676 122.965 121.300 -0.017 0.000 2.364 191 W HA -0.121 4.538 4.660 -0.001 0.000 0.281 191 W C 0.622 177.139 176.519 -0.003 0.000 1.219 191 W CA 0.848 58.187 57.345 -0.011 0.000 1.220 191 W CB -0.427 29.027 29.460 -0.010 0.000 1.127 191 W HN 0.066 nan 8.180 nan 0.000 0.556 192 K N 0.385 120.180 120.400 -1.010 0.000 2.148 192 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 192 K C 2.314 178.677 176.600 -0.395 0.000 1.050 192 K CA 2.037 57.688 56.287 -1.060 0.000 0.942 192 K CB -0.366 31.488 32.500 -1.077 0.000 0.724 192 K HN -0.021 nan 8.250 nan 0.000 0.446 193 T N 0.413 114.816 114.554 -0.251 0.000 2.942 193 T HA -0.024 4.325 4.350 -0.001 0.000 0.265 193 T C 0.440 175.112 174.700 -0.047 0.000 1.062 193 T CA 0.400 62.427 62.100 -0.122 0.000 1.139 193 T CB 0.156 68.964 68.868 -0.100 0.000 0.883 193 T HN 0.025 nan 8.240 nan 0.000 0.468 194 V N 2.248 122.161 119.914 -0.001 0.000 2.397 194 V HA 0.222 4.341 4.120 -0.001 0.000 0.262 194 V C 1.113 177.241 176.094 0.058 0.000 1.047 194 V CA 0.098 62.424 62.300 0.045 0.000 1.003 194 V CB 0.516 32.382 31.823 0.071 0.000 1.037 194 V HN 0.333 nan 8.190 nan 0.000 0.480 195 S N 5.306 121.028 115.700 0.036 0.000 2.348 195 S HA -0.201 4.269 4.470 -0.001 0.000 0.221 195 S C 1.595 176.229 174.600 0.055 0.000 1.033 195 S CA 2.233 60.456 58.200 0.037 0.000 1.010 195 S CB -0.462 62.751 63.200 0.022 0.000 0.891 195 S HN 1.086 nan 8.310 nan 0.000 0.442 196 N N 1.838 120.569 118.700 0.052 0.000 2.137 196 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 196 N C 1.348 176.896 175.510 0.064 0.000 1.017 196 N CA 1.003 54.083 53.050 0.051 0.000 0.859 196 N CB -0.602 37.909 38.487 0.040 0.000 1.002 196 N HN 0.131 nan 8.380 nan 0.000 0.428 197 L N -0.068 121.206 121.223 0.085 0.000 2.270 197 L HA -0.113 4.226 4.340 -0.001 0.000 0.217 197 L C 2.079 179.025 176.870 0.126 0.000 1.107 197 L CA 1.580 56.484 54.840 0.107 0.000 0.772 197 L CB -0.498 41.666 42.059 0.176 0.000 0.902 197 L HN 0.283 nan 8.230 nan 0.000 0.439 198 R N -2.305 118.274 120.500 0.131 0.000 2.344 198 R HA 0.111 4.450 4.340 -0.001 0.000 0.209 198 R C 0.506 176.865 176.300 0.098 0.000 0.886 198 R CA -0.235 55.944 56.100 0.131 0.000 1.040 198 R CB 0.299 30.694 30.300 0.158 0.000 1.114 198 R HN 0.093 nan 8.270 nan 0.000 0.547 199 Q N 2.525 122.374 119.800 0.081 0.000 2.281 199 Q HA 0.060 4.399 4.340 -0.001 0.000 0.267 199 Q C -0.794 175.256 176.000 0.083 0.000 1.053 199 Q CA 0.683 56.531 55.803 0.075 0.000 0.905 199 Q CB 0.524 29.296 28.738 0.057 0.000 1.195 199 Q HN -0.080 nan 8.270 nan 0.000 0.398 200 K N 1.960 122.428 120.400 0.113 0.000 2.107 200 K HA 0.384 4.703 4.320 -0.001 0.000 0.251 200 K C 0.052 176.742 176.600 0.151 0.000 1.012 200 K CA -0.232 56.141 56.287 0.142 0.000 0.920 200 K CB 0.775 33.422 32.500 0.244 0.000 1.033 200 K HN 0.817 nan 8.250 nan 0.000 0.478 201 T N -2.147 112.495 114.554 0.146 0.000 2.952 201 T HA 0.288 4.637 4.350 -0.001 0.000 0.286 201 T C 1.358 176.194 174.700 0.227 0.000 1.024 201 T CA -0.881 61.299 62.100 0.135 0.000 1.029 201 T CB 0.635 69.548 68.868 0.074 0.000 1.094 201 T HN 0.454 nan 8.240 nan 0.000 0.515 202 L N 0.460 121.791 121.223 0.181 0.000 2.349 202 L HA -0.056 4.284 4.340 -0.001 0.000 0.220 202 L C 1.956 178.962 176.870 0.226 0.000 1.130 202 L CA 1.058 56.030 54.840 0.219 0.000 0.791 202 L CB -0.524 41.598 42.059 0.105 0.000 0.918 202 L HN 0.718 nan 8.230 nan 0.000 0.444 203 D N -0.015 120.460 120.400 0.125 0.000 2.269 203 D HA -0.133 4.506 4.640 -0.001 0.000 0.208 203 D C 1.160 177.456 176.300 -0.007 0.000 0.963 203 D CA 0.893 54.928 54.000 0.058 0.000 0.864 203 D CB -0.103 40.712 40.800 0.026 0.000 0.936 203 D HN 0.406 nan 8.370 nan 0.000 0.505 204 D N -0.292 120.060 120.400 -0.080 0.000 2.378 204 D HA 0.015 4.654 4.640 -0.001 0.000 0.227 204 D C 0.327 176.168 176.300 -0.765 0.000 1.012 204 D CA 0.426 54.181 54.000 -0.409 0.000 0.905 204 D CB 0.059 40.543 40.800 -0.526 0.000 0.895 204 D HN 0.214 nan 8.370 nan 0.000 0.532 205 F N 0.000 119.955 119.950 0.008 0.000 2.286 205 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 205 F CA 0.000 58.005 58.000 0.008 0.000 1.383 205 F CB 0.000 39.005 39.000 0.008 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574