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 2wrj_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.287 177.300 -0.022 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.661 31.700 -0.066 0.000 0.726 3 L N 0.479 121.692 121.223 -0.016 0.000 2.781 3 L HA 0.227 4.567 4.340 -0.000 0.000 0.245 3 L C -0.261 176.604 176.870 -0.008 0.000 1.118 3 L CA 1.141 55.982 54.840 0.001 0.000 0.918 3 L CB -0.758 41.317 42.059 0.026 0.000 1.246 3 L HN 0.677 nan 8.230 nan 0.000 0.526 4 D N 0.995 121.371 120.400 -0.040 0.000 5.814 4 D HA -0.212 4.428 4.640 -0.000 0.000 0.063 4 D C -0.817 175.470 176.300 -0.022 0.000 0.891 4 D CA 0.966 54.930 54.000 -0.060 0.000 0.638 4 D CB -0.132 40.628 40.800 -0.066 0.000 1.266 4 D HN 0.030 nan 8.370 nan 0.000 0.676 5 V N 1.256 121.156 119.914 -0.022 0.000 2.760 5 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 5 V C 1.779 177.896 176.094 0.040 0.000 1.077 5 V CA -0.502 61.819 62.300 0.035 0.000 0.910 5 V CB 0.747 32.632 31.823 0.103 0.000 1.008 5 V HN 0.968 nan 8.190 nan 0.000 0.424 6 A N 3.309 126.159 122.820 0.051 0.000 1.855 6 A HA -0.300 4.020 4.320 -0.000 0.000 0.290 6 A C 1.903 179.540 177.584 0.087 0.000 3.052 6 A CA 3.071 55.144 52.037 0.061 0.000 0.951 6 A CB -1.336 17.704 19.000 0.067 0.000 0.770 6 A HN 0.961 nan 8.150 nan 0.000 0.505 7 L N -1.548 119.770 121.223 0.158 0.000 2.026 7 L HA -0.382 3.958 4.340 -0.000 0.000 0.231 7 L C 2.603 179.548 176.870 0.125 0.000 1.095 7 L CA 2.546 57.544 54.840 0.263 0.000 0.810 7 L CB -0.622 41.773 42.059 0.559 0.000 0.909 7 L HN 0.630 nan 8.230 nan 0.000 0.444 8 K N 0.094 120.395 120.400 -0.164 0.000 1.998 8 K HA -0.300 4.020 4.320 -0.000 0.000 0.228 8 K C 2.139 178.784 176.600 0.076 0.000 1.053 8 K CA 2.337 58.380 56.287 -0.405 0.000 0.988 8 K CB -0.463 31.803 32.500 -0.390 0.000 0.735 8 K HN 0.104 nan 8.250 nan 0.000 0.448 9 R N -0.064 120.461 120.500 0.041 0.000 2.070 9 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 9 R C 2.166 178.527 176.300 0.103 0.000 1.137 9 R CA 2.063 58.207 56.100 0.074 0.000 0.945 9 R CB -0.308 29.997 30.300 0.008 0.000 0.845 9 R HN 0.029 nan 8.270 nan 0.000 0.430 10 K N -0.434 120.022 120.400 0.094 0.000 2.160 10 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 10 K C 1.747 178.431 176.600 0.139 0.000 1.047 10 K CA 1.604 57.951 56.287 0.101 0.000 0.930 10 K CB -0.496 32.068 32.500 0.107 0.000 0.720 10 K HN 0.332 nan 8.250 nan 0.000 0.450 11 Y N -0.608 119.715 120.300 0.039 0.000 2.109 11 Y HA -0.183 4.367 4.550 -0.000 0.000 0.281 11 Y C 1.653 177.515 175.900 -0.064 0.000 1.113 11 Y CA 1.472 59.568 58.100 -0.006 0.000 1.098 11 Y CB -0.997 37.432 38.460 -0.050 0.000 0.996 11 Y HN 0.074 nan 8.280 nan 0.000 0.485 12 Y N 1.473 121.558 120.300 -0.359 0.000 2.014 12 Y HA -0.282 4.268 4.550 -0.000 0.000 0.272 12 Y C 1.720 177.451 175.900 -0.282 0.000 1.164 12 Y CA 2.128 59.946 58.100 -0.470 0.000 1.114 12 Y CB -0.761 37.540 38.460 -0.265 0.000 0.961 12 Y HN 0.392 nan 8.280 nan 0.000 0.489 13 E N 0.526 120.735 120.200 0.015 0.000 2.232 13 E HA 0.167 4.517 4.350 -0.000 0.000 0.296 13 E C -0.046 176.546 176.600 -0.014 0.000 1.372 13 E CA 0.175 56.568 56.400 -0.012 0.000 1.527 13 E CB 0.260 29.959 29.700 -0.002 0.000 1.424 13 E HN 0.564 nan 8.360 nan 0.000 0.485 14 E N -0.255 119.924 120.200 -0.036 0.000 2.189 14 E HA -0.101 4.249 4.350 -0.000 0.000 0.281 14 E C 1.266 177.863 176.600 -0.005 0.000 1.067 14 E CA 0.484 56.880 56.400 -0.006 0.000 2.082 14 E CB -0.172 29.544 29.700 0.026 0.000 2.818 14 E HN 0.165 nan 8.360 nan 0.000 1.108 15 V N 2.910 122.828 119.914 0.006 0.000 2.220 15 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 15 V C 2.347 178.430 176.094 -0.018 0.000 1.049 15 V CA 2.117 64.448 62.300 0.052 0.000 1.003 15 V CB -0.723 31.217 31.823 0.195 0.000 0.634 15 V HN 0.241 nan 8.190 nan 0.000 0.444 16 R N 0.518 120.893 120.500 -0.208 0.000 2.143 16 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 16 R C 0.451 176.714 176.300 -0.061 0.000 1.126 16 R CA 2.732 58.700 56.100 -0.221 0.000 0.927 16 R CB -2.345 27.719 30.300 -0.393 0.000 0.860 16 R HN 0.505 nan 8.270 nan 0.000 0.433 17 P HA -0.121 nan 4.420 nan 0.000 0.222 17 P C 0.925 178.241 177.300 0.026 0.000 1.147 17 P CA 1.225 64.321 63.100 -0.007 0.000 0.790 17 P CB 0.118 31.808 31.700 -0.017 0.000 0.780 18 E N 0.457 120.676 120.200 0.032 0.000 2.060 18 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 18 E C 2.216 178.875 176.600 0.098 0.000 0.974 18 E CA 0.718 57.148 56.400 0.051 0.000 0.808 18 E CB -1.206 28.523 29.700 0.048 0.000 0.768 18 E HN 0.118 nan 8.360 nan 0.000 0.453 19 L N 0.421 121.741 121.223 0.162 0.000 2.191 19 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 19 L C 2.346 179.441 176.870 0.376 0.000 1.103 19 L CA 0.770 55.798 54.840 0.314 0.000 0.769 19 L CB -0.384 41.894 42.059 0.366 0.000 0.908 19 L HN 0.241 nan 8.230 nan 0.000 0.438 20 I N -0.553 120.186 120.570 0.281 0.000 2.090 20 I HA -0.344 3.826 4.170 -0.000 0.000 0.236 20 I C 2.842 179.030 176.117 0.118 0.000 1.064 20 I CA 1.287 62.754 61.300 0.279 0.000 1.324 20 I CB -0.478 37.618 38.000 0.160 0.000 1.044 20 I HN 0.288 nan 8.210 nan 0.000 0.399 21 R N 0.979 121.515 120.500 0.061 0.000 2.136 21 R HA -0.265 4.075 4.340 -0.000 0.000 0.242 21 R C 2.573 178.837 176.300 -0.060 0.000 1.131 21 R CA 1.857 57.957 56.100 -0.000 0.000 0.937 21 R CB -0.367 29.928 30.300 -0.008 0.000 0.863 21 R HN 0.212 nan 8.270 nan 0.000 0.435 22 R N 0.012 120.461 120.500 -0.085 0.000 2.196 22 R HA -0.192 4.148 4.340 -0.000 0.000 0.227 22 R C 2.211 178.256 176.300 -0.425 0.000 1.108 22 R CA 2.361 58.289 56.100 -0.287 0.000 0.884 22 R CB -1.028 29.061 30.300 -0.351 0.000 0.839 22 R HN 0.329 nan 8.270 nan 0.000 0.431 23 F N -0.576 119.239 119.950 -0.225 0.000 2.710 23 F HA 0.236 4.763 4.527 -0.000 0.000 0.298 23 F C 1.199 176.755 175.800 -0.406 0.000 1.137 23 F CA 0.586 58.372 58.000 -0.358 0.000 1.444 23 F CB -0.176 38.493 39.000 -0.551 0.000 1.111 23 F HN 0.396 nan 8.300 nan 0.000 0.580 24 G N 0.765 109.449 108.800 -0.194 0.000 2.587 24 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.245 24 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.245 24 G C -0.837 173.980 174.900 -0.139 0.000 0.959 24 G CA -0.702 44.331 45.100 -0.112 0.000 1.268 24 G HN 0.205 nan 8.290 nan 0.000 0.448 25 Y N 0.478 120.832 120.300 0.090 0.000 2.534 25 Y HA 0.610 5.160 4.550 -0.000 0.000 0.329 25 Y C 1.418 177.349 175.900 0.050 0.000 1.154 25 Y CA -0.861 57.282 58.100 0.072 0.000 1.192 25 Y CB 1.332 39.831 38.460 0.065 0.000 1.275 25 Y HN 0.403 nan 8.280 nan 0.000 0.491 26 Q N -0.257 119.688 119.800 0.241 0.000 2.652 26 Q HA 0.096 4.436 4.340 -0.000 0.000 0.211 26 Q C -0.104 175.965 176.000 0.116 0.000 0.858 26 Q CA 0.174 56.061 55.803 0.141 0.000 0.895 26 Q CB -0.133 28.674 28.738 0.115 0.000 1.194 26 Q HN 0.534 nan 8.270 nan 0.000 0.645 27 N N 2.003 120.778 118.700 0.125 0.000 2.497 27 N HA 0.029 4.769 4.740 -0.000 0.000 0.268 27 N C 1.250 176.780 175.510 0.034 0.000 1.171 27 N CA 0.123 53.242 53.050 0.114 0.000 0.948 27 N CB 1.646 40.233 38.487 0.167 0.000 1.069 27 N HN -0.109 nan 8.380 nan 0.000 0.460 28 V N 3.226 123.112 119.914 -0.047 0.000 2.453 28 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 28 V C 1.424 177.285 176.094 -0.388 0.000 1.068 28 V CA 1.579 63.722 62.300 -0.261 0.000 1.070 28 V CB -0.589 30.982 31.823 -0.420 0.000 0.664 28 V HN 0.716 nan 8.190 nan 0.000 0.461 29 W N -0.082 121.204 121.300 -0.024 0.000 2.523 29 W HA 0.064 4.724 4.660 -0.000 0.000 0.278 29 W C 2.321 178.783 176.519 -0.096 0.000 1.236 29 W CA 0.596 57.919 57.345 -0.037 0.000 1.306 29 W CB -0.280 29.175 29.460 -0.007 0.000 1.101 29 W HN 0.175 nan 8.180 nan 0.000 0.577 30 E N 0.884 121.140 120.200 0.093 0.000 2.444 30 E HA -0.172 4.178 4.350 -0.000 0.000 0.204 30 E C 0.592 176.965 176.600 -0.378 0.000 1.049 30 E CA 0.317 56.713 56.400 -0.006 0.000 0.872 30 E CB -0.022 29.741 29.700 0.106 0.000 0.791 30 E HN -0.026 nan 8.360 nan 0.000 0.548 31 V N 1.704 121.309 119.914 -0.514 0.000 2.743 31 V HA 0.272 4.392 4.120 -0.000 0.000 0.301 31 V C -2.341 173.548 176.094 -0.342 0.000 1.057 31 V CA -2.184 59.614 62.300 -0.838 0.000 1.006 31 V CB 1.602 33.092 31.823 -0.555 0.000 1.024 31 V HN 0.089 nan 8.190 nan 0.000 0.473 32 P HA 0.466 nan 4.420 nan 0.000 0.285 32 P C -1.742 175.591 177.300 0.055 0.000 1.259 32 P CA -0.587 62.484 63.100 -0.047 0.000 0.794 32 P CB 0.989 32.680 31.700 -0.014 0.000 0.940 33 R N 2.180 122.716 120.500 0.060 0.000 2.522 33 R HA 0.384 4.724 4.340 -0.000 0.000 0.283 33 R C -0.626 175.669 176.300 -0.008 0.000 1.074 33 R CA -0.851 55.285 56.100 0.061 0.000 0.925 33 R CB 0.358 30.764 30.300 0.176 0.000 1.205 33 R HN 0.236 nan 8.270 nan 0.000 0.436 34 L N 0.112 121.262 121.223 -0.121 0.000 2.490 34 L HA 0.220 4.560 4.340 -0.000 0.000 0.274 34 L C 1.293 178.124 176.870 -0.064 0.000 1.201 34 L CA 0.241 55.003 54.840 -0.130 0.000 0.869 34 L CB 0.307 42.204 42.059 -0.270 0.000 1.123 34 L HN 0.868 nan 8.230 nan 0.000 0.484 35 E N 1.873 122.046 120.200 -0.046 0.000 2.276 35 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 35 E C 0.204 176.779 176.600 -0.041 0.000 0.983 35 E CA 0.418 56.812 56.400 -0.011 0.000 0.861 35 E CB 0.490 30.190 29.700 -0.000 0.000 0.817 35 E HN 0.757 nan 8.360 nan 0.000 0.485 36 K N -1.756 118.590 120.400 -0.091 0.000 3.138 36 K HA 0.168 4.488 4.320 -0.000 0.000 0.309 36 K C -1.976 174.549 176.600 -0.125 0.000 1.090 36 K CA -0.684 55.538 56.287 -0.109 0.000 0.816 36 K CB 0.866 33.322 32.500 -0.073 0.000 1.476 36 K HN -0.102 nan 8.250 nan 0.000 0.380 37 V N 0.927 120.760 119.914 -0.135 0.000 2.711 37 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 37 V C -1.255 174.741 176.094 -0.164 0.000 1.097 37 V CA -0.743 61.484 62.300 -0.122 0.000 0.906 37 V CB 2.008 33.774 31.823 -0.095 0.000 1.015 37 V HN 0.555 nan 8.190 nan 0.000 0.427 38 V N 6.024 125.863 119.914 -0.125 0.000 2.588 38 V HA 0.602 4.722 4.120 -0.000 0.000 0.304 38 V C -0.320 175.707 176.094 -0.113 0.000 1.042 38 V CA -0.640 61.579 62.300 -0.134 0.000 0.877 38 V CB 1.942 33.710 31.823 -0.092 0.000 0.996 38 V HN 0.791 nan 8.190 nan 0.000 0.425 39 I N 1.427 121.909 120.570 -0.146 0.000 2.378 39 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 39 I C -0.424 175.656 176.117 -0.063 0.000 0.992 39 I CA -0.266 60.979 61.300 -0.091 0.000 1.154 39 I CB 1.502 39.422 38.000 -0.134 0.000 1.315 39 I HN 0.699 nan 8.210 nan 0.000 0.448 40 N N 4.225 122.908 118.700 -0.028 0.000 2.402 40 N HA 0.412 5.152 4.740 -0.000 0.000 0.294 40 N C -0.390 175.116 175.510 -0.007 0.000 1.203 40 N CA -0.526 52.509 53.050 -0.024 0.000 0.838 40 N CB 2.519 40.992 38.487 -0.024 0.000 1.306 40 N HN 0.769 nan 8.380 nan 0.000 0.510 41 Q N 0.693 120.486 119.800 -0.011 0.000 2.380 41 Q HA 0.230 4.570 4.340 -0.000 0.000 0.181 41 Q C 0.882 176.875 176.000 -0.012 0.000 0.657 41 Q CA 0.625 56.425 55.803 -0.005 0.000 0.819 41 Q CB 0.467 29.203 28.738 -0.004 0.000 1.184 41 Q HN 0.909 nan 8.270 nan 0.000 0.535 42 G N 1.229 110.019 108.800 -0.017 0.000 3.329 42 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.220 42 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.220 42 G C 0.756 175.643 174.900 -0.022 0.000 1.358 42 G CA 0.553 45.641 45.100 -0.021 0.000 0.856 42 G HN 0.176 nan 8.290 nan 0.000 0.551 43 L N -0.750 120.459 121.223 -0.022 0.000 3.478 43 L HA -0.324 4.016 4.340 -0.000 0.000 0.054 43 L C 2.907 179.757 176.870 -0.033 0.000 4.404 43 L CA 4.153 58.979 54.840 -0.024 0.000 0.544 43 L CB -2.143 39.906 42.059 -0.017 0.000 3.531 43 L HN 2.646 nan 8.230 nan 0.000 0.754 44 G N -0.475 108.307 108.800 -0.029 0.000 2.189 44 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 44 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 44 G C 0.382 175.264 174.900 -0.030 0.000 0.975 44 G CA 0.749 45.830 45.100 -0.033 0.000 0.644 44 G HN 0.638 nan 8.290 nan 0.000 0.537 45 E N 0.051 120.236 120.200 -0.026 0.000 2.422 45 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 45 E C 1.169 177.763 176.600 -0.010 0.000 1.466 45 E CA 0.477 56.866 56.400 -0.019 0.000 1.767 45 E CB 0.136 29.825 29.700 -0.019 0.000 1.471 45 E HN 0.834 nan 8.360 nan 0.000 0.446 46 A N 0.584 123.400 122.820 -0.007 0.000 2.571 46 A HA 0.192 4.512 4.320 -0.000 0.000 0.274 46 A C 1.076 178.663 177.584 0.005 0.000 1.196 46 A CA -0.287 51.748 52.037 -0.002 0.000 0.957 46 A CB 0.344 19.342 19.000 -0.004 0.000 1.150 46 A HN -0.011 nan 8.150 nan 0.000 0.539 47 K N 1.061 121.467 120.400 0.011 0.000 2.353 47 K HA 0.176 4.496 4.320 -0.000 0.000 0.191 47 K C 0.633 177.244 176.600 0.019 0.000 1.102 47 K CA 0.572 56.871 56.287 0.021 0.000 1.131 47 K CB -0.270 32.253 32.500 0.038 0.000 1.566 47 K HN 0.526 nan 8.250 nan 0.000 0.490 48 E N 0.586 120.800 120.200 0.024 0.000 2.435 48 E HA -0.037 4.313 4.350 -0.000 0.000 0.254 48 E C -0.151 176.458 176.600 0.014 0.000 1.289 48 E CA 0.401 56.813 56.400 0.019 0.000 0.983 48 E CB 0.221 29.935 29.700 0.023 0.000 1.010 48 E HN 0.508 nan 8.360 nan 0.000 0.509 49 D N -0.729 119.678 120.400 0.011 0.000 3.028 49 D HA -0.239 4.401 4.640 -0.000 0.000 0.207 49 D C -1.043 175.260 176.300 0.006 0.000 1.100 49 D CA 1.280 55.285 54.000 0.008 0.000 0.995 49 D CB -1.186 39.619 40.800 0.009 0.000 1.108 49 D HN 0.864 nan 8.370 nan 0.000 0.421 50 A N -0.626 122.197 122.820 0.006 0.000 2.244 50 A HA -0.016 4.304 4.320 -0.000 0.000 0.605 50 A C -0.273 177.312 177.584 0.002 0.000 0.381 50 A CA 0.901 52.940 52.037 0.003 0.000 0.288 50 A CB -0.407 18.594 19.000 0.002 0.000 3.501 50 A HN 0.308 nan 8.150 nan 0.000 0.485 51 R N 2.843 123.344 120.500 0.002 0.000 2.387 51 R HA 0.626 4.966 4.340 -0.000 0.000 0.314 51 R C 0.719 177.017 176.300 -0.002 0.000 0.958 51 R CA -0.706 55.394 56.100 0.000 0.000 0.846 51 R CB 1.029 31.329 30.300 0.001 0.000 1.147 51 R HN 0.666 nan 8.270 nan 0.000 0.447 52 I N 1.639 122.208 120.570 -0.003 0.000 3.325 52 I HA 0.025 4.195 4.170 -0.000 0.000 0.237 52 I C 1.130 177.244 176.117 -0.005 0.000 1.068 52 I CA 0.032 61.329 61.300 -0.004 0.000 1.511 52 I CB -0.493 37.505 38.000 -0.004 0.000 1.409 52 I HN 0.400 nan 8.210 nan 0.000 0.464 53 L N 2.490 123.709 121.223 -0.006 0.000 3.954 53 L HA -0.245 4.095 4.340 -0.000 0.000 0.462 53 L C 1.093 177.959 176.870 -0.008 0.000 1.195 53 L CA 0.860 55.696 54.840 -0.007 0.000 0.739 53 L CB -1.787 40.267 42.059 -0.007 0.000 1.599 53 L HN 0.577 nan 8.230 nan 0.000 0.838 54 E N -0.842 119.354 120.200 -0.007 0.000 2.434 54 E HA -0.029 4.321 4.350 -0.000 0.000 0.207 54 E C 1.853 178.448 176.600 -0.008 0.000 0.929 54 E CA -0.161 56.234 56.400 -0.009 0.000 1.001 54 E CB 0.589 30.284 29.700 -0.008 0.000 1.016 54 E HN 0.346 nan 8.360 nan 0.000 0.502 55 K N 1.581 121.977 120.400 -0.007 0.000 2.007 55 K HA 0.022 4.342 4.320 -0.000 0.000 0.206 55 K C 1.916 178.513 176.600 -0.005 0.000 1.047 55 K CA 1.256 57.540 56.287 -0.006 0.000 0.937 55 K CB -0.133 32.364 32.500 -0.005 0.000 0.718 55 K HN 0.064 nan 8.250 nan 0.000 0.438 56 A N 0.836 123.653 122.820 -0.005 0.000 2.186 56 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 56 A C 2.089 179.671 177.584 -0.002 0.000 1.159 56 A CA 1.783 53.819 52.037 -0.001 0.000 0.680 56 A CB -0.448 18.550 19.000 -0.003 0.000 0.787 56 A HN 0.455 nan 8.150 nan 0.000 0.467 57 A N -0.495 122.321 122.820 -0.007 0.000 2.132 57 A HA 0.135 4.455 4.320 -0.000 0.000 0.213 57 A C 1.992 179.567 177.584 -0.016 0.000 1.154 57 A CA 1.219 53.249 52.037 -0.012 0.000 0.753 57 A CB -0.144 18.848 19.000 -0.014 0.000 0.826 57 A HN 0.644 nan 8.150 nan 0.000 0.469 58 Q N 0.761 120.553 119.800 -0.012 0.000 2.226 58 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 58 Q C 1.550 177.542 176.000 -0.014 0.000 0.945 58 Q CA 1.354 57.149 55.803 -0.014 0.000 0.861 58 Q CB -0.716 28.016 28.738 -0.010 0.000 0.953 58 Q HN 0.639 nan 8.270 nan 0.000 0.490 59 E N 0.945 121.142 120.200 -0.005 0.000 2.463 59 E HA -0.141 4.209 4.350 -0.000 0.000 0.201 59 E C 1.205 177.798 176.600 -0.012 0.000 1.045 59 E CA 0.530 56.931 56.400 0.001 0.000 0.872 59 E CB -0.145 29.566 29.700 0.018 0.000 0.797 59 E HN 0.348 nan 8.360 nan 0.000 0.538 60 L N 0.473 121.683 121.223 -0.022 0.000 2.610 60 L HA 0.130 4.470 4.340 -0.000 0.000 0.232 60 L C 1.585 178.409 176.870 -0.077 0.000 1.149 60 L CA 1.148 55.960 54.840 -0.046 0.000 0.872 60 L CB -0.631 41.407 42.059 -0.035 0.000 0.992 60 L HN 0.252 nan 8.230 nan 0.000 0.447 61 A N -2.019 120.766 122.820 -0.058 0.000 2.138 61 A HA 0.131 4.451 4.320 -0.000 0.000 0.203 61 A C 1.746 179.302 177.584 -0.045 0.000 1.286 61 A CA -0.083 51.919 52.037 -0.058 0.000 0.929 61 A CB 0.127 19.102 19.000 -0.042 0.000 0.975 61 A HN 0.274 nan 8.150 nan 0.000 0.480 62 L N 0.318 121.521 121.223 -0.032 0.000 2.141 62 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 62 L C 1.696 178.552 176.870 -0.023 0.000 1.094 62 L CA 1.276 56.107 54.840 -0.015 0.000 0.763 62 L CB -0.647 41.413 42.059 0.002 0.000 0.908 62 L HN 0.595 nan 8.230 nan 0.000 0.437 63 I N -4.724 115.807 120.570 -0.065 0.000 3.686 63 I HA 0.130 4.300 4.170 -0.000 0.000 0.308 63 I C 1.272 177.337 176.117 -0.086 0.000 1.254 63 I CA 0.618 61.839 61.300 -0.132 0.000 1.175 63 I CB -0.954 36.823 38.000 -0.372 0.000 1.009 63 I HN 0.069 nan 8.210 nan 0.000 0.459 64 T N -1.095 113.432 114.554 -0.045 0.000 3.231 64 T HA 0.311 4.661 4.350 -0.000 0.000 0.269 64 T C 1.339 176.026 174.700 -0.022 0.000 0.849 64 T CA 0.598 62.680 62.100 -0.030 0.000 0.837 64 T CB -0.312 68.465 68.868 -0.152 0.000 1.254 64 T HN 0.534 nan 8.240 nan 0.000 0.640 65 G N 1.634 110.422 108.800 -0.019 0.000 2.257 65 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 65 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 65 G C 0.086 174.974 174.900 -0.021 0.000 0.984 65 G CA 1.134 46.229 45.100 -0.009 0.000 0.626 65 G HN 0.667 nan 8.290 nan 0.000 0.540 66 Q N -0.806 118.968 119.800 -0.044 0.000 2.448 66 Q HA 0.704 5.044 4.340 -0.000 0.000 0.192 66 Q C -0.156 175.814 176.000 -0.051 0.000 1.001 66 Q CA -0.840 54.934 55.803 -0.049 0.000 1.018 66 Q CB 0.799 29.494 28.738 -0.073 0.000 1.290 66 Q HN 0.068 nan 8.270 nan 0.000 0.517 67 K N 0.716 121.085 120.400 -0.051 0.000 2.375 67 K HA 0.532 4.852 4.320 -0.000 0.000 0.249 67 K C -2.728 173.840 176.600 -0.053 0.000 0.942 67 K CA -2.003 54.257 56.287 -0.045 0.000 0.806 67 K CB 1.655 34.136 32.500 -0.032 0.000 1.227 67 K HN 0.357 nan 8.250 nan 0.000 0.430 68 P HA 0.357 nan 4.420 nan 0.000 0.281 68 P C -1.627 175.650 177.300 -0.038 0.000 1.249 68 P CA -0.573 62.497 63.100 -0.049 0.000 0.810 68 P CB 1.144 32.818 31.700 -0.044 0.000 1.008 69 A N 2.279 125.076 122.820 -0.038 0.000 2.332 69 A HA 0.475 4.795 4.320 -0.000 0.000 0.300 69 A C -0.384 177.184 177.584 -0.028 0.000 1.153 69 A CA -0.694 51.325 52.037 -0.031 0.000 0.764 69 A CB 0.471 19.451 19.000 -0.032 0.000 1.174 69 A HN 0.337 nan 8.150 nan 0.000 0.467 70 V N 2.568 122.469 119.914 -0.023 0.000 2.788 70 V HA 0.283 4.403 4.120 -0.000 0.000 0.307 70 V C 1.265 177.348 176.094 -0.019 0.000 1.069 70 V CA 1.006 63.295 62.300 -0.020 0.000 1.173 70 V CB 0.794 32.608 31.823 -0.016 0.000 0.925 70 V HN 1.056 nan 8.190 nan 0.000 0.492 71 T N 4.414 118.956 114.554 -0.019 0.000 2.950 71 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 71 T C -0.470 174.222 174.700 -0.015 0.000 1.035 71 T CA -0.951 61.139 62.100 -0.018 0.000 1.028 71 T CB 1.826 70.681 68.868 -0.021 0.000 1.109 71 T HN 0.661 nan 8.240 nan 0.000 0.514 72 R N 0.127 120.619 120.500 -0.013 0.000 2.808 72 R HA 0.722 5.062 4.340 -0.000 0.000 0.272 72 R C -0.343 175.951 176.300 -0.009 0.000 0.995 72 R CA -1.057 55.037 56.100 -0.010 0.000 0.917 72 R CB 2.202 32.497 30.300 -0.008 0.000 1.217 72 R HN 0.936 nan 8.270 nan 0.000 0.471 73 A N 1.264 124.080 122.820 -0.006 0.000 2.327 73 A HA 0.241 4.561 4.320 -0.000 0.000 0.255 73 A C 0.150 177.732 177.584 -0.003 0.000 1.099 73 A CA 0.060 52.094 52.037 -0.004 0.000 0.801 73 A CB 0.465 19.464 19.000 -0.001 0.000 1.062 73 A HN 0.845 nan 8.150 nan 0.000 0.496 74 K N -0.032 120.366 120.400 -0.002 0.000 2.410 74 K HA 0.164 4.484 4.320 -0.000 0.000 0.204 74 K C 1.124 177.724 176.600 0.001 0.000 1.268 74 K CA -0.171 56.115 56.287 -0.002 0.000 0.896 74 K CB -0.019 32.479 32.500 -0.004 0.000 1.401 74 K HN 0.460 nan 8.250 nan 0.000 0.479 75 K N 1.313 121.715 120.400 0.002 0.000 2.916 75 K HA 0.246 4.566 4.320 -0.000 0.000 0.183 75 K C -0.101 176.504 176.600 0.009 0.000 1.138 75 K CA 0.376 56.666 56.287 0.005 0.000 1.346 75 K CB 0.078 32.581 32.500 0.006 0.000 1.866 75 K HN -0.073 nan 8.250 nan 0.000 0.503 76 S N 0.279 115.988 115.700 0.014 0.000 2.428 76 S HA 0.243 4.713 4.470 -0.000 0.000 0.269 76 S C -0.481 174.137 174.600 0.030 0.000 1.026 76 S CA -0.549 57.662 58.200 0.020 0.000 1.019 76 S CB 0.415 63.623 63.200 0.015 0.000 1.191 76 S HN 0.312 nan 8.310 nan 0.000 0.429 77 I N 3.492 124.089 120.570 0.045 0.000 2.212 77 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 77 I C 1.815 177.973 176.117 0.068 0.000 1.116 77 I CA -0.149 61.193 61.300 0.071 0.000 1.644 77 I CB -0.083 37.986 38.000 0.116 0.000 1.485 77 I HN 0.781 nan 8.210 nan 0.000 0.728 78 S N 2.538 118.261 115.700 0.037 0.000 2.392 78 S HA -0.284 4.186 4.470 -0.000 0.000 0.232 78 S C 1.596 176.201 174.600 0.009 0.000 1.041 78 S CA 1.798 60.010 58.200 0.020 0.000 1.026 78 S CB -0.397 62.807 63.200 0.006 0.000 0.845 78 S HN 0.591 nan 8.310 nan 0.000 0.465 79 N N 1.020 119.727 118.700 0.011 0.000 2.069 79 N HA 0.039 4.779 4.740 -0.000 0.000 0.191 79 N C -0.121 175.337 175.510 -0.085 0.000 1.031 79 N CA 1.136 54.164 53.050 -0.036 0.000 0.852 79 N CB -0.345 38.143 38.487 0.002 0.000 1.018 79 N HN 0.475 nan 8.380 nan 0.000 0.423 80 F N 1.599 121.547 119.950 -0.003 0.000 2.451 80 F HA 0.325 4.852 4.527 -0.000 0.000 0.367 80 F C 0.352 176.150 175.800 -0.003 0.000 1.100 80 F CA -0.853 57.145 58.000 -0.003 0.000 1.171 80 F CB 0.095 39.093 39.000 -0.003 0.000 1.405 80 F HN -0.140 nan 8.300 nan 0.000 0.482 81 K N 0.756 121.261 120.400 0.177 0.000 2.326 81 K HA -0.314 4.006 4.320 -0.000 0.000 0.145 81 K C 0.026 176.675 176.600 0.081 0.000 1.453 81 K CA 0.976 57.330 56.287 0.112 0.000 0.694 81 K CB -0.788 31.789 32.500 0.128 0.000 0.547 81 K HN 0.571 nan 8.250 nan 0.000 0.982 82 L N 1.843 123.102 121.223 0.060 0.000 3.595 82 L HA -0.275 4.065 4.340 -0.000 0.000 0.425 82 L C 0.348 177.239 176.870 0.034 0.000 1.139 82 L CA 1.125 55.988 54.840 0.038 0.000 0.733 82 L CB 0.116 42.192 42.059 0.028 0.000 1.061 82 L HN 0.486 nan 8.230 nan 0.000 0.766 83 R N 2.953 123.467 120.500 0.024 0.000 3.145 83 R HA 0.515 4.855 4.340 -0.000 0.000 0.253 83 R C -0.300 176.007 176.300 0.012 0.000 1.289 83 R CA -0.683 55.429 56.100 0.019 0.000 1.030 83 R CB 0.041 30.353 30.300 0.019 0.000 1.387 83 R HN 0.393 nan 8.270 nan 0.000 0.466 84 K N 0.689 121.094 120.400 0.009 0.000 2.960 84 K HA -0.254 4.066 4.320 -0.000 0.000 0.259 84 K C 0.659 177.261 176.600 0.004 0.000 1.025 84 K CA 0.847 57.137 56.287 0.005 0.000 0.756 84 K CB -2.029 30.474 32.500 0.005 0.000 1.221 84 K HN 0.985 nan 8.250 nan 0.000 0.483 85 G N 0.842 109.645 108.800 0.004 0.000 2.564 85 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.273 85 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.273 85 G C 0.314 175.214 174.900 0.001 0.000 1.242 85 G CA 0.333 45.434 45.100 0.001 0.000 0.951 85 G HN 0.882 nan 8.290 nan 0.000 0.564 86 M N 0.031 119.630 119.600 -0.001 0.000 2.350 86 M HA -0.174 4.306 4.480 -0.000 0.000 0.190 86 M C -2.006 174.293 176.300 -0.000 0.000 0.710 86 M CA 1.921 57.221 55.300 -0.001 0.000 0.495 86 M CB -0.968 31.633 32.600 0.000 0.000 1.136 86 M HN 0.840 nan 8.290 nan 0.000 0.901 87 P HA 0.551 nan 4.420 nan 0.000 0.320 87 P C -1.203 176.094 177.300 -0.005 0.000 1.044 87 P CA -0.110 62.989 63.100 -0.002 0.000 1.045 87 P CB 1.096 32.797 31.700 0.001 0.000 1.617 88 I N -0.980 119.587 120.570 -0.006 0.000 2.647 88 I HA 0.789 4.959 4.170 -0.000 0.000 0.295 88 I C -0.036 176.073 176.117 -0.013 0.000 1.078 88 I CA -0.244 61.050 61.300 -0.010 0.000 1.048 88 I CB 1.847 39.841 38.000 -0.010 0.000 1.239 88 I HN 0.682 nan 8.210 nan 0.000 0.421 89 G N 4.501 113.292 108.800 -0.015 0.000 2.355 89 G HA2 0.589 4.549 3.960 -0.000 0.000 0.296 89 G HA3 0.589 4.549 3.960 -0.000 0.000 0.296 89 G C -2.622 172.267 174.900 -0.019 0.000 1.507 89 G CA -0.577 44.512 45.100 -0.018 0.000 0.823 89 G HN 0.737 nan 8.290 nan 0.000 0.569 90 L N 0.210 121.421 121.223 -0.021 0.000 2.592 90 L HA 0.967 5.307 4.340 -0.000 0.000 0.258 90 L C -0.942 175.909 176.870 -0.031 0.000 0.926 90 L CA -0.671 54.154 54.840 -0.024 0.000 0.885 90 L CB 2.094 44.140 42.059 -0.021 0.000 1.380 90 L HN 1.092 nan 8.230 nan 0.000 0.415 91 R N 3.130 123.606 120.500 -0.039 0.000 2.712 91 R HA 0.868 5.208 4.340 -0.000 0.000 0.272 91 R C -2.172 174.089 176.300 -0.066 0.000 1.032 91 R CA 0.033 56.102 56.100 -0.052 0.000 0.874 91 R CB 1.557 31.828 30.300 -0.048 0.000 1.256 91 R HN 1.113 nan 8.270 nan 0.000 0.468 92 V N -1.026 118.833 119.914 -0.091 0.000 3.049 92 V HA 0.775 4.895 4.120 -0.000 0.000 0.309 92 V C -1.020 174.995 176.094 -0.132 0.000 1.148 92 V CA -0.456 61.779 62.300 -0.107 0.000 0.990 92 V CB 2.320 34.067 31.823 -0.127 0.000 1.039 92 V HN 0.730 nan 8.190 nan 0.000 0.430 93 T N 5.737 120.220 114.554 -0.118 0.000 2.770 93 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 93 T C -0.400 174.220 174.700 -0.133 0.000 0.988 93 T CA -0.271 61.757 62.100 -0.121 0.000 0.957 93 T CB 0.892 69.711 68.868 -0.082 0.000 0.930 93 T HN 0.692 nan 8.240 nan 0.000 0.443 94 L N 3.996 125.113 121.223 -0.176 0.000 2.295 94 L HA 0.635 4.975 4.340 -0.000 0.000 0.285 94 L C 0.383 177.186 176.870 -0.111 0.000 1.035 94 L CA -0.820 53.922 54.840 -0.164 0.000 0.806 94 L CB 1.267 43.163 42.059 -0.272 0.000 1.214 94 L HN 0.379 nan 8.230 nan 0.000 0.426 95 R N 3.642 124.110 120.500 -0.053 0.000 2.502 95 R HA 0.431 4.771 4.340 -0.000 0.000 0.300 95 R C -0.942 175.394 176.300 0.060 0.000 0.984 95 R CA -0.986 55.108 56.100 -0.010 0.000 0.882 95 R CB 2.166 32.471 30.300 0.007 0.000 1.180 95 R HN 0.711 nan 8.270 nan 0.000 0.444 96 R N 1.897 122.465 120.500 0.113 0.000 2.185 96 R HA -0.339 4.001 4.340 -0.000 0.000 0.233 96 R C -0.997 175.510 176.300 0.344 0.000 1.342 96 R CA 1.226 57.537 56.100 0.353 0.000 1.287 96 R CB -0.871 29.650 30.300 0.368 0.000 3.422 96 R HN 0.949 nan 8.270 nan 0.000 0.285 97 D N 0.407 121.177 120.400 0.617 0.000 4.295 97 D HA -0.275 4.365 4.640 -0.000 0.000 0.191 97 D C 1.139 177.596 176.300 0.262 0.000 1.005 97 D CA 2.009 56.227 54.000 0.363 0.000 2.235 97 D CB -0.964 39.953 40.800 0.195 0.000 1.149 97 D HN 0.713 nan 8.370 nan 0.000 0.414 98 R N 0.355 120.945 120.500 0.150 0.000 2.117 98 R HA -0.066 4.274 4.340 -0.000 0.000 0.243 98 R C 2.329 178.685 176.300 0.092 0.000 1.143 98 R CA 1.813 57.964 56.100 0.086 0.000 0.968 98 R CB -0.882 29.422 30.300 0.007 0.000 0.863 98 R HN 0.548 nan 8.270 nan 0.000 0.444 99 M N -0.593 119.031 119.600 0.040 0.000 2.200 99 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 99 M C 1.879 178.148 176.300 -0.051 0.000 1.074 99 M CA 2.066 57.304 55.300 -0.105 0.000 1.098 99 M CB -0.417 31.987 32.600 -0.327 0.000 1.268 99 M HN 0.066 nan 8.290 nan 0.000 0.432 100 W N 0.671 122.035 121.300 0.107 0.000 2.315 100 W HA -0.226 4.434 4.660 -0.000 0.000 0.323 100 W C 2.119 178.702 176.519 0.106 0.000 1.233 100 W CA 1.507 58.910 57.345 0.098 0.000 1.267 100 W CB -1.029 28.482 29.460 0.084 0.000 1.160 100 W HN 0.272 nan 8.180 nan 0.000 0.474 101 I N -0.908 119.869 120.570 0.344 0.000 2.147 101 I HA -0.415 3.755 4.170 -0.000 0.000 0.245 101 I C 2.317 178.551 176.117 0.195 0.000 1.059 101 I CA 1.892 63.325 61.300 0.221 0.000 1.320 101 I CB -0.836 37.273 38.000 0.182 0.000 1.021 101 I HN -0.011 nan 8.210 nan 0.000 0.415 102 F N 1.388 121.356 119.950 0.030 0.000 1.980 102 F HA -0.288 4.239 4.527 -0.000 0.000 0.297 102 F C 2.386 178.193 175.800 0.010 0.000 1.225 102 F CA 1.906 59.898 58.000 -0.013 0.000 1.176 102 F CB -0.395 38.570 39.000 -0.059 0.000 0.961 102 F HN -0.165 nan 8.300 nan 0.000 0.501 103 L N 0.143 121.349 121.223 -0.028 0.000 2.149 103 L HA -0.359 3.981 4.340 -0.000 0.000 0.223 103 L C 2.280 179.067 176.870 -0.138 0.000 1.089 103 L CA 1.795 56.552 54.840 -0.137 0.000 0.800 103 L CB -1.279 40.779 42.059 -0.002 0.000 0.897 103 L HN 0.380 nan 8.230 nan 0.000 0.443 104 E N 0.889 121.082 120.200 -0.012 0.000 2.082 104 E HA -0.272 4.078 4.350 -0.000 0.000 0.215 104 E C 2.034 178.601 176.600 -0.055 0.000 1.048 104 E CA 2.216 58.626 56.400 0.015 0.000 0.869 104 E CB -0.074 29.676 29.700 0.082 0.000 0.773 104 E HN 0.469 nan 8.360 nan 0.000 0.466 105 K N -0.370 119.980 120.400 -0.084 0.000 1.984 105 K HA -0.095 4.224 4.320 -0.000 0.000 0.209 105 K C 2.291 178.806 176.600 -0.141 0.000 1.046 105 K CA 1.157 57.396 56.287 -0.081 0.000 0.934 105 K CB -0.513 31.959 32.500 -0.047 0.000 0.717 105 K HN 0.113 nan 8.250 nan 0.000 0.438 106 L N 1.492 122.552 121.223 -0.272 0.000 2.283 106 L HA -0.207 4.133 4.340 -0.000 0.000 0.217 106 L C 1.698 178.414 176.870 -0.258 0.000 1.104 106 L CA 1.617 56.283 54.840 -0.289 0.000 0.772 106 L CB -0.090 41.690 42.059 -0.465 0.000 0.899 106 L HN 0.190 nan 8.230 nan 0.000 0.439 107 L N -2.194 118.879 121.223 -0.250 0.000 2.500 107 L HA 0.129 4.469 4.340 -0.000 0.000 0.219 107 L C 0.767 177.539 176.870 -0.163 0.000 1.057 107 L CA 0.250 54.924 54.840 -0.276 0.000 0.854 107 L CB -0.063 41.766 42.059 -0.383 0.000 1.078 107 L HN 0.167 nan 8.230 nan 0.000 0.480 108 N N -1.235 117.396 118.700 -0.115 0.000 2.380 108 N HA 0.234 4.974 4.740 -0.000 0.000 0.255 108 N C 0.113 175.592 175.510 -0.051 0.000 1.158 108 N CA 0.063 53.072 53.050 -0.068 0.000 0.878 108 N CB 1.414 39.874 38.487 -0.044 0.000 1.138 108 N HN -0.046 nan 8.380 nan 0.000 0.509 109 V N -1.570 118.305 119.914 -0.066 0.000 5.705 109 V HA 0.155 4.275 4.120 -0.000 0.000 0.105 109 V C 1.577 177.619 176.094 -0.086 0.000 1.134 109 V CA 0.489 62.758 62.300 -0.051 0.000 0.865 109 V CB -1.014 30.795 31.823 -0.024 0.000 1.130 109 V HN 0.147 nan 8.190 nan 0.000 0.688 110 A N 0.874 123.622 122.820 -0.119 0.000 2.481 110 A HA -0.255 4.065 4.320 -0.000 0.000 0.204 110 A C 1.929 179.369 177.584 -0.240 0.000 1.187 110 A CA 2.831 54.724 52.037 -0.240 0.000 0.928 110 A CB -1.206 17.641 19.000 -0.255 0.000 0.788 110 A HN 0.532 nan 8.150 nan 0.000 0.548 111 L N -0.246 120.824 121.223 -0.254 0.000 2.058 111 L HA -0.241 4.099 4.340 -0.000 0.000 0.226 111 L C -0.637 176.174 176.870 -0.097 0.000 1.089 111 L CA 2.273 56.941 54.840 -0.287 0.000 0.799 111 L CB -1.708 40.173 42.059 -0.295 0.000 0.900 111 L HN 0.332 nan 8.230 nan 0.000 0.442 112 P HA -0.071 nan 4.420 nan 0.000 0.242 112 P C -0.064 177.236 177.300 0.000 0.000 1.198 112 P CA 1.054 64.179 63.100 0.042 0.000 0.756 112 P CB 0.078 31.782 31.700 0.006 0.000 0.911 113 R N -0.016 120.451 120.500 -0.055 0.000 2.711 113 R HA 0.525 4.865 4.340 -0.000 0.000 0.284 113 R C -0.125 176.146 176.300 -0.048 0.000 0.968 113 R CA -0.857 55.226 56.100 -0.028 0.000 0.924 113 R CB 1.808 32.102 30.300 -0.009 0.000 1.162 113 R HN -0.013 nan 8.270 nan 0.000 0.465 114 I N 3.628 124.188 120.570 -0.018 0.000 2.905 114 I HA 0.174 4.344 4.170 -0.000 0.000 0.297 114 I C 0.658 176.788 176.117 0.023 0.000 1.358 114 I CA -0.174 61.102 61.300 -0.039 0.000 0.975 114 I CB 0.272 38.199 38.000 -0.122 0.000 1.857 114 I HN 0.708 nan 8.210 nan 0.000 0.612 115 R N 0.677 121.189 120.500 0.019 0.000 2.403 115 R HA -0.280 4.060 4.340 -0.000 0.000 0.152 115 R C 0.397 176.728 176.300 0.052 0.000 0.891 115 R CA 2.422 58.541 56.100 0.032 0.000 1.875 115 R CB -0.877 29.440 30.300 0.029 0.000 0.955 115 R HN 0.542 nan 8.270 nan 0.000 0.659 116 D N -3.070 117.385 120.400 0.092 0.000 2.174 116 D HA 0.114 4.754 4.640 -0.000 0.000 0.077 116 D C -0.687 175.743 176.300 0.216 0.000 1.426 116 D CA 0.486 54.550 54.000 0.105 0.000 1.224 116 D CB 0.134 40.980 40.800 0.077 0.000 2.672 116 D HN 0.012 nan 8.370 nan 0.000 0.195 117 F N 1.401 121.356 119.950 0.007 0.000 2.148 117 F HA -0.158 4.369 4.527 -0.000 0.000 0.506 117 F C -0.078 175.736 175.800 0.023 0.000 1.272 117 F CA 0.170 58.180 58.000 0.017 0.000 1.627 117 F CB -0.417 38.587 39.000 0.006 0.000 2.597 117 F HN 0.100 nan 8.300 nan 0.000 0.725 118 R N 3.382 123.730 120.500 -0.253 0.000 2.087 118 R HA 0.632 4.972 4.340 -0.000 0.000 0.216 118 R C 1.060 177.014 176.300 -0.577 0.000 1.114 118 R CA 0.936 56.828 56.100 -0.346 0.000 1.002 118 R CB -0.030 30.210 30.300 -0.100 0.000 0.903 118 R HN 1.081 nan 8.270 nan 0.000 0.445 119 G N -0.894 107.718 108.800 -0.314 0.000 2.691 119 G HA2 0.340 4.300 3.960 -0.000 0.000 0.298 119 G HA3 0.340 4.300 3.960 -0.000 0.000 0.298 119 G C -1.201 174.071 174.900 0.621 0.000 1.471 119 G CA -0.930 44.198 45.100 0.046 0.000 0.912 119 G HN 0.009 nan 8.290 nan 0.000 0.553 120 L N 1.557 123.308 121.223 0.881 0.000 2.499 120 L HA 0.063 4.403 4.340 -0.000 0.000 0.281 120 L C 1.339 178.504 176.870 0.492 0.000 1.234 120 L CA -0.583 54.667 54.840 0.684 0.000 0.839 120 L CB 0.372 42.879 42.059 0.748 0.000 1.104 120 L HN 0.613 nan 8.230 nan 0.000 0.500 121 N N 3.710 122.620 118.700 0.349 0.000 2.356 121 N HA -0.044 4.696 4.740 -0.000 0.000 0.252 121 N C -1.699 173.825 175.510 0.024 0.000 1.241 121 N CA -0.787 52.366 53.050 0.172 0.000 0.861 121 N CB 1.191 39.739 38.487 0.101 0.000 1.075 121 N HN 0.377 nan 8.380 nan 0.000 0.461 122 P HA -0.019 nan 4.420 nan 0.000 0.222 122 P C -0.227 176.981 177.300 -0.152 0.000 1.157 122 P CA 1.000 63.924 63.100 -0.294 0.000 0.816 122 P CB 0.161 31.791 31.700 -0.115 0.000 0.813 123 N N -0.665 118.021 118.700 -0.023 0.000 2.401 123 N HA 0.038 4.778 4.740 -0.000 0.000 0.264 123 N C 0.273 175.824 175.510 0.069 0.000 1.238 123 N CA -0.339 52.733 53.050 0.035 0.000 0.889 123 N CB -0.587 37.896 38.487 -0.006 0.000 1.196 123 N HN -0.089 nan 8.380 nan 0.000 0.511 124 S N -0.846 114.879 115.700 0.042 0.000 2.677 124 S HA 0.299 4.769 4.470 -0.000 0.000 0.246 124 S C -0.493 173.942 174.600 -0.276 0.000 1.005 124 S CA -0.755 57.340 58.200 -0.176 0.000 1.062 124 S CB -0.945 62.031 63.200 -0.374 0.000 0.778 124 S HN 0.156 nan 8.310 nan 0.000 0.461 125 F N 2.259 122.098 119.950 -0.186 0.000 2.408 125 F HA 0.388 4.915 4.527 -0.000 0.000 0.344 125 F C 1.330 177.077 175.800 -0.088 0.000 1.112 125 F CA -1.232 56.701 58.000 -0.111 0.000 1.096 125 F CB 0.814 39.800 39.000 -0.024 0.000 1.129 125 F HN 0.022 nan 8.300 nan 0.000 0.486 126 D N 2.530 122.956 120.400 0.042 0.000 2.549 126 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 126 D C 1.877 178.204 176.300 0.045 0.000 1.034 126 D CA 2.628 56.639 54.000 0.019 0.000 0.880 126 D CB -0.264 40.546 40.800 0.016 0.000 1.044 126 D HN 0.836 nan 8.370 nan 0.000 0.469 127 G N -1.843 107.002 108.800 0.074 0.000 3.732 127 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.220 127 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.220 127 G C -0.139 174.789 174.900 0.048 0.000 0.903 127 G CA -0.024 45.107 45.100 0.051 0.000 0.896 127 G HN 0.357 nan 8.290 nan 0.000 0.685 128 R N 0.344 120.882 120.500 0.064 0.000 2.734 128 R HA 0.509 4.849 4.340 -0.000 0.000 0.242 128 R C 0.603 176.948 176.300 0.075 0.000 1.617 128 R CA -0.483 55.648 56.100 0.052 0.000 1.572 128 R CB 0.535 30.853 30.300 0.030 0.000 1.477 128 R HN 1.288 nan 8.270 nan 0.000 0.707 129 G N 2.282 111.158 108.800 0.127 0.000 2.296 129 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 129 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 129 G C -0.745 174.241 174.900 0.144 0.000 0.887 129 G CA 0.023 45.226 45.100 0.172 0.000 1.318 129 G HN 0.633 nan 8.290 nan 0.000 0.403 130 N N -0.710 118.094 118.700 0.173 0.000 3.134 130 N HA 0.246 4.986 4.740 -0.000 0.000 0.235 130 N C -1.468 173.917 175.510 -0.209 0.000 1.092 130 N CA -0.617 52.432 53.050 -0.003 0.000 1.038 130 N CB 1.446 39.922 38.487 -0.018 0.000 1.684 130 N HN 0.337 nan 8.380 nan 0.000 0.551 131 Y N 1.227 121.252 120.300 -0.457 0.000 2.528 131 Y HA 0.553 5.103 4.550 -0.000 0.000 0.335 131 Y C -0.680 175.026 175.900 -0.324 0.000 1.093 131 Y CA -0.394 57.307 58.100 -0.665 0.000 1.134 131 Y CB 1.383 39.377 38.460 -0.777 0.000 1.253 131 Y HN 0.399 nan 8.280 nan 0.000 0.478 132 N N 4.153 122.424 118.700 -0.715 0.000 2.599 132 N HA 0.294 5.034 4.740 -0.000 0.000 0.283 132 N C -2.155 173.145 175.510 -0.350 0.000 1.160 132 N CA -0.327 52.524 53.050 -0.332 0.000 0.869 132 N CB 1.432 39.757 38.487 -0.271 0.000 1.448 132 N HN 0.617 nan 8.380 nan 0.000 0.535 133 L N -0.243 120.996 121.223 0.027 0.000 2.279 133 L HA 1.065 5.405 4.340 -0.000 0.000 0.262 133 L C 0.644 177.561 176.870 0.078 0.000 1.019 133 L CA -0.895 54.006 54.840 0.103 0.000 0.823 133 L CB 1.017 43.318 42.059 0.403 0.000 1.358 133 L HN 0.323 nan 8.230 nan 0.000 0.432 134 G N -0.118 108.713 108.800 0.053 0.000 3.251 134 G HA2 0.843 4.803 3.960 -0.000 0.000 0.248 134 G HA3 0.843 4.803 3.960 -0.000 0.000 0.248 134 G C -1.697 173.216 174.900 0.022 0.000 1.320 134 G CA -0.489 44.633 45.100 0.036 0.000 0.982 134 G HN 1.039 nan 8.290 nan 0.000 0.575 135 L N -3.249 117.978 121.223 0.007 0.000 2.830 135 L HA 0.507 4.847 4.340 -0.000 0.000 0.259 135 L C 0.430 177.289 176.870 -0.019 0.000 0.926 135 L CA -0.868 53.956 54.840 -0.027 0.000 0.993 135 L CB 1.168 43.191 42.059 -0.060 0.000 1.589 135 L HN 0.597 nan 8.230 nan 0.000 0.460 136 R N 0.092 120.575 120.500 -0.029 0.000 2.235 136 R HA 0.183 4.523 4.340 -0.000 0.000 0.213 136 R C -0.421 175.867 176.300 -0.020 0.000 1.059 136 R CA 0.880 56.968 56.100 -0.019 0.000 0.997 136 R CB 0.309 30.599 30.300 -0.016 0.000 0.884 136 R HN 0.741 nan 8.270 nan 0.000 0.462 137 E N 0.128 120.306 120.200 -0.037 0.000 2.292 137 E HA 0.023 4.373 4.350 -0.000 0.000 0.272 137 E C -0.452 176.124 176.600 -0.041 0.000 0.881 137 E CA -0.340 56.041 56.400 -0.032 0.000 0.754 137 E CB 1.851 31.531 29.700 -0.033 0.000 1.201 137 E HN 0.088 nan 8.360 nan 0.000 0.425 138 Q N 2.422 122.229 119.800 0.012 0.000 2.415 138 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 138 Q C 0.696 176.747 176.000 0.086 0.000 0.946 138 Q CA 0.587 56.442 55.803 0.087 0.000 0.951 138 Q CB -0.290 28.514 28.738 0.110 0.000 1.026 138 Q HN 0.466 nan 8.270 nan 0.000 0.510 139 L N -2.087 119.133 121.223 -0.006 0.000 2.769 139 L HA 0.319 4.659 4.340 -0.000 0.000 0.240 139 L C 0.981 177.811 176.870 -0.066 0.000 1.163 139 L CA -0.165 54.684 54.840 0.016 0.000 0.962 139 L CB -0.271 41.816 42.059 0.047 0.000 1.258 139 L HN 0.096 nan 8.230 nan 0.000 0.513 140 I N -3.485 116.922 120.570 -0.272 0.000 3.564 140 I HA 0.280 4.450 4.170 -0.000 0.000 0.294 140 I C 0.102 175.958 176.117 -0.435 0.000 1.289 140 I CA 0.060 61.141 61.300 -0.365 0.000 1.325 140 I CB -1.362 36.358 38.000 -0.466 0.000 1.039 140 I HN -0.095 nan 8.210 nan 0.000 0.474 141 F N 2.877 122.820 119.950 -0.011 0.000 2.399 141 F HA 0.477 5.003 4.527 -0.000 0.000 0.334 141 F C -1.153 174.646 175.800 -0.002 0.000 1.097 141 F CA -2.557 55.433 58.000 -0.017 0.000 1.076 141 F CB 0.573 39.576 39.000 0.004 0.000 1.162 141 F HN -0.159 nan 8.300 nan 0.000 0.495 142 P HA -0.087 nan 4.420 nan 0.000 0.237 142 P C 0.412 177.773 177.300 0.101 0.000 1.178 142 P CA 1.158 64.323 63.100 0.108 0.000 0.766 142 P CB 0.398 32.144 31.700 0.077 0.000 0.876 143 E N 0.292 120.567 120.200 0.126 0.000 2.099 143 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 143 E C 1.401 178.055 176.600 0.089 0.000 0.962 143 E CA -0.244 56.207 56.400 0.085 0.000 0.826 143 E CB -0.534 29.203 29.700 0.062 0.000 0.788 143 E HN 0.304 nan 8.360 nan 0.000 0.461 144 I N 2.890 123.536 120.570 0.126 0.000 2.710 144 I HA -0.053 4.117 4.170 -0.000 0.000 0.286 144 I C 0.577 176.754 176.117 0.099 0.000 1.181 144 I CA 0.321 61.688 61.300 0.112 0.000 1.430 144 I CB 0.739 38.831 38.000 0.153 0.000 1.367 144 I HN 0.022 nan 8.210 nan 0.000 0.577 145 T N 4.894 119.497 114.554 0.082 0.000 2.923 145 T HA 0.158 4.508 4.350 -0.000 0.000 0.281 145 T C 0.704 175.476 174.700 0.119 0.000 0.995 145 T CA -0.097 62.062 62.100 0.097 0.000 0.985 145 T CB 1.074 69.989 68.868 0.078 0.000 1.114 145 T HN 0.611 nan 8.240 nan 0.000 0.548 146 Y N 1.347 121.657 120.300 0.017 0.000 2.153 146 Y HA -0.004 4.546 4.550 -0.000 0.000 0.289 146 Y C 2.119 178.027 175.900 0.013 0.000 1.127 146 Y CA 2.542 60.650 58.100 0.012 0.000 1.131 146 Y CB -0.420 38.044 38.460 0.008 0.000 0.995 146 Y HN 0.872 nan 8.280 nan 0.000 0.505 147 D N -1.419 118.995 120.400 0.023 0.000 2.355 147 D HA -0.100 4.540 4.640 -0.000 0.000 0.218 147 D C 1.845 178.112 176.300 -0.054 0.000 1.004 147 D CA 0.667 54.635 54.000 -0.054 0.000 0.880 147 D CB -0.378 40.449 40.800 0.045 0.000 0.911 147 D HN 0.292 nan 8.370 nan 0.000 0.528 148 M N 0.492 120.074 119.600 -0.030 0.000 2.334 148 M HA 0.066 4.546 4.480 -0.000 0.000 0.266 148 M C 0.537 176.815 176.300 -0.038 0.000 1.082 148 M CA 0.258 55.547 55.300 -0.019 0.000 1.141 148 M CB 0.497 33.102 32.600 0.008 0.000 1.380 148 M HN 0.027 nan 8.290 nan 0.000 0.440 149 V N 3.495 123.371 119.914 -0.064 0.000 2.403 149 V HA -0.058 4.062 4.120 -0.000 0.000 0.265 149 V C 1.014 177.054 176.094 -0.090 0.000 1.034 149 V CA -0.121 62.139 62.300 -0.066 0.000 1.036 149 V CB -0.045 31.734 31.823 -0.074 0.000 1.032 149 V HN 0.458 nan 8.190 nan 0.000 0.478 150 D N 6.473 126.839 120.400 -0.056 0.000 2.087 150 D HA -0.038 4.602 4.640 -0.000 0.000 0.192 150 D C 0.593 176.857 176.300 -0.059 0.000 0.993 150 D CA 1.486 55.455 54.000 -0.052 0.000 0.828 150 D CB 0.254 41.035 40.800 -0.031 0.000 0.968 150 D HN 0.775 nan 8.370 nan 0.000 0.448 151 A N 0.372 123.165 122.820 -0.046 0.000 2.520 151 A HA 0.501 4.821 4.320 -0.000 0.000 0.298 151 A C -0.154 177.411 177.584 -0.032 0.000 1.051 151 A CA -1.006 51.006 52.037 -0.042 0.000 0.690 151 A CB 1.282 20.265 19.000 -0.028 0.000 1.281 151 A HN 0.365 nan 8.150 nan 0.000 0.402 152 L N 1.167 122.371 121.223 -0.032 0.000 2.534 152 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 152 L C 0.237 177.101 176.870 -0.008 0.000 1.178 152 L CA -0.116 54.712 54.840 -0.019 0.000 0.907 152 L CB -0.280 41.768 42.059 -0.018 0.000 1.164 152 L HN 0.794 nan 8.230 nan 0.000 0.482 153 R N 2.816 123.318 120.500 0.004 0.000 2.621 153 R HA 0.782 5.122 4.340 -0.000 0.000 0.292 153 R C -0.046 176.268 176.300 0.023 0.000 0.969 153 R CA -0.474 55.631 56.100 0.009 0.000 0.887 153 R CB 1.489 31.796 30.300 0.011 0.000 1.180 153 R HN 0.691 nan 8.270 nan 0.000 0.450 154 G N 2.280 111.089 108.800 0.015 0.000 2.535 154 G HA2 0.585 4.545 3.960 -0.000 0.000 0.282 154 G HA3 0.585 4.545 3.960 -0.000 0.000 0.282 154 G C -0.166 174.759 174.900 0.042 0.000 1.350 154 G CA -0.698 44.416 45.100 0.024 0.000 1.039 154 G HN 0.815 nan 8.290 nan 0.000 0.509 155 M N -1.743 117.886 119.600 0.050 0.000 2.724 155 M HA 0.335 4.815 4.480 -0.000 0.000 0.280 155 M C -2.489 173.846 176.300 0.059 0.000 1.090 155 M CA -0.903 54.433 55.300 0.060 0.000 0.838 155 M CB 2.194 34.857 32.600 0.105 0.000 1.729 155 M HN 0.253 nan 8.290 nan 0.000 0.530 156 D N 3.730 124.155 120.400 0.041 0.000 2.473 156 D HA 0.519 5.159 4.640 -0.000 0.000 0.226 156 D C 0.075 176.406 176.300 0.051 0.000 1.089 156 D CA -0.133 53.887 54.000 0.035 0.000 0.883 156 D CB 1.191 41.992 40.800 0.003 0.000 1.029 156 D HN 0.588 nan 8.370 nan 0.000 0.517 157 I N 0.954 121.585 120.570 0.101 0.000 3.112 157 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 157 I C 0.643 176.805 176.117 0.076 0.000 1.227 157 I CA 0.096 61.474 61.300 0.130 0.000 1.369 157 I CB 0.551 38.687 38.000 0.226 0.000 1.376 157 I HN 0.320 nan 8.210 nan 0.000 0.608 158 A N 4.172 127.026 122.820 0.057 0.000 2.485 158 A HA 0.530 4.850 4.320 -0.000 0.000 0.285 158 A C -1.217 176.371 177.584 0.007 0.000 1.045 158 A CA -0.415 51.630 52.037 0.014 0.000 0.792 158 A CB 1.493 20.479 19.000 -0.024 0.000 1.307 158 A HN 0.463 nan 8.150 nan 0.000 0.406 159 V N 4.074 123.995 119.914 0.011 0.000 2.407 159 V HA 0.702 4.822 4.120 -0.000 0.000 0.291 159 V C -1.028 175.034 176.094 -0.054 0.000 1.018 159 V CA -0.367 61.917 62.300 -0.026 0.000 0.842 159 V CB 1.335 33.141 31.823 -0.027 0.000 0.996 159 V HN 0.783 nan 8.190 nan 0.000 0.426 160 V N 7.108 126.984 119.914 -0.063 0.000 2.427 160 V HA 0.631 4.751 4.120 -0.000 0.000 0.286 160 V C 0.801 176.861 176.094 -0.055 0.000 1.034 160 V CA 0.493 62.763 62.300 -0.050 0.000 0.893 160 V CB 1.626 33.423 31.823 -0.042 0.000 0.982 160 V HN 1.111 nan 8.190 nan 0.000 0.452 161 T N 1.141 115.677 114.554 -0.031 0.000 2.708 161 T HA 0.346 4.696 4.350 -0.000 0.000 0.256 161 T C 0.781 175.482 174.700 0.001 0.000 0.946 161 T CA 0.307 62.392 62.100 -0.025 0.000 1.039 161 T CB 1.685 70.548 68.868 -0.008 0.000 1.557 161 T HN 0.418 nan 8.240 nan 0.000 0.576 162 T N 0.694 115.254 114.554 0.011 0.000 3.087 162 T HA 0.556 4.906 4.350 -0.000 0.000 0.237 162 T C 1.178 175.887 174.700 0.016 0.000 0.990 162 T CA 0.392 62.505 62.100 0.022 0.000 1.160 162 T CB -0.727 68.160 68.868 0.031 0.000 0.923 162 T HN 1.014 nan 8.240 nan 0.000 0.442 163 A N 1.902 124.727 122.820 0.009 0.000 2.642 163 A HA -0.070 4.250 4.320 -0.000 0.000 0.228 163 A C 0.689 178.281 177.584 0.013 0.000 1.045 163 A CA 0.608 52.645 52.037 0.000 0.000 0.760 163 A CB 0.009 19.008 19.000 -0.002 0.000 0.958 163 A HN 0.467 nan 8.150 nan 0.000 0.505 164 E N -0.016 120.186 120.200 0.003 0.000 2.685 164 E HA 0.146 4.496 4.350 -0.000 0.000 0.208 164 E C -0.692 175.912 176.600 0.008 0.000 0.996 164 E CA 0.567 56.974 56.400 0.013 0.000 1.054 164 E CB 0.336 30.044 29.700 0.014 0.000 1.075 164 E HN 0.832 nan 8.360 nan 0.000 0.460 165 T N -1.435 113.118 114.554 -0.002 0.000 3.829 165 T HA 0.025 4.375 4.350 -0.000 0.000 0.332 165 T C 0.607 175.297 174.700 -0.017 0.000 0.845 165 T CA -0.865 61.230 62.100 -0.008 0.000 1.010 165 T CB 0.963 69.812 68.868 -0.032 0.000 1.051 165 T HN -0.058 nan 8.240 nan 0.000 0.465 166 D N 2.460 122.872 120.400 0.020 0.000 2.345 166 D HA -0.384 4.256 4.640 -0.000 0.000 0.190 166 D C 1.260 177.432 176.300 -0.214 0.000 1.024 166 D CA 2.140 56.105 54.000 -0.058 0.000 0.893 166 D CB -0.077 40.661 40.800 -0.103 0.000 0.907 166 D HN 0.807 nan 8.370 nan 0.000 0.452 167 E N 1.280 121.410 120.200 -0.117 0.000 2.065 167 E HA -0.264 4.086 4.350 -0.000 0.000 0.201 167 E C 2.113 178.730 176.600 0.030 0.000 1.016 167 E CA 1.976 58.359 56.400 -0.029 0.000 0.818 167 E CB 0.035 29.772 29.700 0.063 0.000 0.749 167 E HN 0.493 nan 8.360 nan 0.000 0.453 168 E N 0.081 120.199 120.200 -0.136 0.000 2.017 168 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 168 E C 2.191 178.782 176.600 -0.015 0.000 0.997 168 E CA 0.820 57.045 56.400 -0.291 0.000 0.804 168 E CB -0.307 29.129 29.700 -0.439 0.000 0.757 168 E HN 0.386 nan 8.360 nan 0.000 0.448 169 A N 1.982 124.810 122.820 0.014 0.000 1.881 169 A HA -0.345 3.975 4.320 -0.000 0.000 0.219 169 A C 2.162 179.842 177.584 0.160 0.000 1.215 169 A CA 2.423 54.547 52.037 0.145 0.000 0.648 169 A CB -0.800 18.398 19.000 0.330 0.000 0.832 169 A HN 0.152 nan 8.150 nan 0.000 0.455 170 R N -0.198 120.248 120.500 -0.091 0.000 2.136 170 R HA -0.215 4.124 4.340 -0.000 0.000 0.242 170 R C 2.227 178.622 176.300 0.157 0.000 1.131 170 R CA 2.645 58.680 56.100 -0.108 0.000 0.937 170 R CB -0.943 29.166 30.300 -0.319 0.000 0.863 170 R HN 0.480 nan 8.270 nan 0.000 0.435 171 A N 0.670 123.585 122.820 0.159 0.000 1.873 171 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 171 A C 2.316 180.016 177.584 0.194 0.000 1.193 171 A CA 1.825 53.992 52.037 0.217 0.000 0.629 171 A CB -0.964 18.261 19.000 0.376 0.000 0.826 171 A HN 0.502 nan 8.150 nan 0.000 0.447 172 L N -0.286 121.048 121.223 0.184 0.000 1.971 172 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 172 L C 2.553 179.487 176.870 0.107 0.000 1.072 172 L CA 1.950 56.886 54.840 0.159 0.000 0.758 172 L CB -0.349 41.783 42.059 0.122 0.000 0.889 172 L HN 0.486 nan 8.230 nan 0.000 0.433 173 L N -0.416 120.816 121.223 0.015 0.000 1.971 173 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 173 L C 2.595 179.512 176.870 0.079 0.000 1.072 173 L CA 1.978 56.698 54.840 -0.200 0.000 0.758 173 L CB -1.004 40.657 42.059 -0.663 0.000 0.889 173 L HN 0.379 nan 8.230 nan 0.000 0.433 174 E N 0.423 120.635 120.200 0.020 0.000 2.086 174 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 174 E C 2.040 178.687 176.600 0.078 0.000 1.012 174 E CA 1.356 57.748 56.400 -0.014 0.000 0.812 174 E CB -0.297 29.422 29.700 0.033 0.000 0.743 174 E HN 0.509 nan 8.360 nan 0.000 0.453 175 L N 0.839 122.131 121.223 0.115 0.000 2.675 175 L HA -0.036 4.304 4.340 -0.000 0.000 0.238 175 L C 1.653 178.618 176.870 0.159 0.000 1.155 175 L CA 0.213 55.127 54.840 0.124 0.000 0.881 175 L CB -0.268 41.873 42.059 0.136 0.000 1.008 175 L HN 0.144 nan 8.230 nan 0.000 0.443 176 L N -0.601 120.743 121.223 0.201 0.000 2.701 176 L HA 0.389 4.729 4.340 -0.000 0.000 0.238 176 L C 0.859 177.818 176.870 0.149 0.000 1.106 176 L CA 0.219 55.199 54.840 0.233 0.000 0.898 176 L CB 0.282 42.537 42.059 0.326 0.000 1.188 176 L HN 0.264 nan 8.230 nan 0.000 0.508 177 G N 0.800 109.669 108.800 0.116 0.000 3.035 177 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 177 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 177 G C -0.809 173.948 174.900 -0.239 0.000 1.063 177 G CA -0.825 44.245 45.100 -0.050 0.000 1.109 177 G HN 0.008 nan 8.290 nan 0.000 0.563 178 F N 0.957 120.732 119.950 -0.291 0.000 2.445 178 F HA 0.493 5.020 4.527 -0.000 0.000 0.348 178 F C -1.995 173.436 175.800 -0.614 0.000 1.125 178 F CA -2.384 55.317 58.000 -0.500 0.000 0.983 178 F CB 2.580 41.108 39.000 -0.786 0.000 1.198 178 F HN -0.003 nan 8.300 nan 0.000 0.436 179 P HA 0.064 nan 4.420 nan 0.000 0.266 179 P C -0.726 176.724 177.300 0.250 0.000 1.215 179 P CA 0.523 63.626 63.100 0.006 0.000 0.763 179 P CB 0.126 31.883 31.700 0.094 0.000 0.806 180 F N 3.146 123.177 119.950 0.135 0.000 2.453 180 F HA 0.289 4.816 4.527 -0.000 0.000 0.358 180 F C 1.220 177.085 175.800 0.108 0.000 1.129 180 F CA -1.273 56.825 58.000 0.164 0.000 1.200 180 F CB 0.832 39.935 39.000 0.172 0.000 1.431 180 F HN 0.200 nan 8.300 nan 0.000 0.503 181 R N 4.367 125.044 120.500 0.295 0.000 1.568 181 R HA -0.199 4.141 4.340 -0.000 0.000 0.169 181 R C 0.294 176.665 176.300 0.118 0.000 0.451 181 R CA 0.333 56.524 56.100 0.152 0.000 0.345 181 R CB -0.462 29.929 30.300 0.151 0.000 1.666 181 R HN 0.649 nan 8.270 nan 0.000 0.572 182 K N 0.000 120.462 120.400 0.103 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.335 56.287 0.080 0.000 0.838 182 K CB 0.000 32.528 32.500 0.047 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543